For BMRB entry 18480: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 109.701 1.295 RESID 3 (G): CA 45.476 45.476 45.240 0.235 RESID 3 (G): H 8.591 8.591 8.258 0.333 RESID 4 (N): N 118.637 118.637 123.183 -4.546 RESID 4 (N): HA 4.728 4.728 4.885 -0.157 RESID 4 (N): CA 53.170 53.170 52.852 0.318 RESID 4 (N): CB 39.064 39.064 40.157 -1.093 RESID 4 (N): H 8.318 8.318 8.639 -0.321 RESID 5 (S): N 116.285 116.285 113.716 2.569 RESID 5 (S): HA 4.352 4.352 4.852 -0.500 RESID 5 (S): CA 58.593 58.593 58.657 -0.064 RESID 5 (S): CB 63.633 63.633 63.728 -0.095 RESID 5 (S): H 8.280 8.280 8.238 0.042 RESID 6 (H): N 119.777 119.777 120.640 -0.863 RESID 6 (H): HA 4.738 4.738 4.919 -0.181 RESID 6 (H): CA 55.344 55.344 56.896 -1.552 RESID 6 (H): CB 29.328 29.328 30.490 -1.162 RESID 6 (H): H 8.460 8.460 8.493 -0.033 RESID 7 (T): N 115.111 115.111 114.401 0.710 RESID 7 (T): HA 4.217 4.217 4.526 -0.309 RESID 7 (T): C 173.970 173.970 172.726 1.244 RESID 7 (T): CA 62.118 62.118 61.529 0.589 RESID 7 (T): CB 69.871 69.871 69.959 -0.088 RESID 7 (T): H 8.202 8.202 8.055 0.147 RESID 8 (T): N 113.695 113.695 116.044 -2.349 RESID 8 (T): HA 4.439 4.439 4.438 0.001 RESID 8 (T): C 172.664 172.664 173.425 -0.761 RESID 8 (T): CA 58.847 58.847 59.582 -0.735 RESID 8 (T): CB 62.183 62.183 69.243 -7.060 RESID 8 (T): H 8.113 8.113 7.801 0.312 RESID 9 (P): HA 3.965 3.965 4.516 -0.551 RESID 9 (P): CA 63.436 63.436 63.899 -0.463 RESID 9 (P): CB 31.171 31.171 31.827 -0.656 RESID 10 (W): N 108.872 108.872 113.232 -4.360 RESID 10 (W): HA 4.589 4.589 5.013 -0.424 RESID 10 (W): C 175.817 175.817 175.897 -0.080 RESID 10 (W): CA 55.172 55.172 54.820 0.352 RESID 10 (W): CB 26.975 26.975 28.285 -1.310 RESID 10 (W): H 6.511 6.511 7.215 -0.704 RESID 11 (T): N 113.736 113.736 115.840 -2.104 RESID 11 (T): HA 3.899 3.899 4.192 -0.293 RESID 11 (T): C 173.970 173.970 173.751 0.219 RESID 11 (T): CA 65.731 65.731 64.226 1.505 RESID 11 (T): CB 69.609 69.609 68.308 1.301 RESID 11 (T): H 7.310 7.310 7.458 -0.148 RESID 12 (N): N 112.814 112.814 115.404 -2.590 RESID 12 (N): HA 4.672 4.672 5.073 -0.401 RESID 12 (N): C 172.889 172.889 173.212 -0.323 RESID 12 (N): CA 52.128 52.128 51.172 0.956 RESID 12 (N): CB 38.699 38.699 38.924 -0.225 RESID 12 (N): H 7.234 7.234 7.452 -0.218 RESID 13 (P): HA 4.082 4.082 4.229 -0.147 RESID 13 (P): CA 65.642 65.642 65.447 0.195 RESID 13 (P): CB 32.053 32.053 31.893 0.160 RESID 14 (G): N 107.424 107.424 107.067 0.357 RESID 14 (G): C 175.952 175.952 176.392 -0.440 RESID 14 (G): CA 47.190 47.190 46.952 0.238 RESID 14 (G): H 8.288 8.288 7.919 0.369 RESID 15 (L): N 122.906 122.906 122.313 0.593 RESID 15 (L): HA 4.030 4.030 3.917 0.113 RESID 15 (L): C 178.564 178.564 179.213 -0.649 RESID 15 (L): CA 57.876 57.876 57.390 0.486 RESID 15 (L): CB 42.316 42.316 41.749 0.567 RESID 15 (L): H 7.956 7.956 8.894 -0.938 RESID 16 (A): N 122.949 122.949 122.181 0.768 RESID 16 (A): HA 4.105 4.105 4.179 -0.074 RESID 16 (A): C 179.104 179.104 179.721 -0.617 RESID 16 (A): CA 55.980 55.980 54.955 1.025 RESID 16 (A): CB 19.135 19.135 18.766 0.369 RESID 16 (A): H 7.598 7.598 7.802 -0.204 RESID 17 (E): N 116.632 116.632 116.564 0.068 RESID 17 (E): HA 3.820 3.820 4.098 -0.278 RESID 17 (E): C 177.993 177.993 178.894 -0.901 RESID 17 (E): CA 59.049 59.049 58.353 0.695 RESID 17 (E): CB 28.721 28.721 29.519 -0.798 RESID 17 (E): H 8.097 8.097 8.511 -0.414 RESID 18 (N): N 117.645 117.645 118.833 -1.188 RESID 18 (N): HA 4.427 4.427 4.527 -0.100 RESID 18 (N): C 178.347 178.347 177.201 1.146 RESID 18 (N): CA 56.094 56.094 55.280 0.814 RESID 18 (N): CB 38.124 38.124 38.048 0.076 RESID 18 (N): H 8.196 8.196 8.231 -0.035 RESID 19 (F): N 123.188 123.188 122.717 0.471 RESID 19 (F): HA 3.951 3.951 4.117 -0.166 RESID 19 (F): C 176.837 176.837 176.771 0.066 RESID 19 (F): CA 61.897 61.897 62.346 -0.450 RESID 19 (F): CB 39.729 39.729 38.903 0.826 RESID 19 (F): H 8.868 8.868 7.632 1.236 RESID 20 (M): N 118.140 118.140 116.399 1.741 RESID 20 (M): HA 3.303 3.303 3.614 -0.311 RESID 20 (M): C 178.924 178.924 178.240 0.684 RESID 20 (M): CA 60.043 60.043 58.587 1.456 RESID 20 (M): CB 33.527 33.527 31.293 2.234 RESID 20 (M): H 7.644 7.644 7.737 -0.093 RESID 21 (N): N 116.213 116.213 118.938 -2.725 RESID 21 (N): HA 4.453 4.453 4.398 0.055 RESID 21 (N): C 178.249 178.249 177.950 0.299 RESID 21 (N): CA 55.949 55.949 56.556 -0.607 RESID 21 (N): CB 38.097 38.097 38.244 -0.147 RESID 21 (N): H 8.169 8.169 7.763 0.406 RESID 22 (S): N 117.086 117.086 115.168 1.918 RESID 22 (S): HA 4.152 4.152 4.367 -0.215 RESID 22 (S): C 178.143 178.143 175.454 2.689 RESID 22 (S): CA 62.154 62.154 61.126 1.028 RESID 22 (S): CB 62.709 62.709 63.125 -0.416 RESID 22 (S): H 8.650 8.650 8.229 0.421 RESID 23 (F): N 124.044 124.044 122.422 1.622 RESID 23 (F): HA 3.868 3.868 4.345 -0.477 RESID 23 (F): C 175.652 175.652 176.367 -0.715 RESID 23 (F): CA 62.118 62.118 60.080 2.038 RESID 23 (F): CB 38.250 38.250 39.745 -1.495 RESID 23 (F): H 8.394 8.394 7.462 0.932 RESID 24 (M): N 117.794 117.794 118.101 -0.307 RESID 24 (M): HA 4.177 4.177 3.773 0.404 RESID 24 (M): C 179.797 179.797 178.452 1.345 RESID 24 (M): CA 56.498 56.498 56.760 -0.262 RESID 24 (M): CB 31.903 31.903 31.311 0.592 RESID 24 (M): H 7.781 7.781 8.590 -0.809 RESID 25 (Q): N 119.477 119.477 118.158 1.319 RESID 25 (Q): HA 3.964 3.964 4.075 -0.111 RESID 25 (Q): C 179.870 179.870 177.784 2.086 RESID 25 (Q): CA 58.748 58.748 58.379 0.369 RESID 25 (Q): CB 28.384 28.384 27.915 0.469 RESID 25 (Q): H 8.233 8.233 8.028 0.205 RESID 26 (G): N 107.052 107.052 107.452 -0.400 RESID 26 (G): C 176.387 176.387 175.679 0.708 RESID 26 (G): CA 46.673 46.673 45.048 1.625 RESID 26 (G): H 7.936 7.936 7.561 0.375 RESID 27 (L): N 122.471 122.471 123.725 -1.254 RESID 27 (L): HA 3.718 3.718 3.935 -0.217 RESID 27 (L): C 178.564 178.564 178.513 0.051 RESID 27 (L): CA 57.193 57.193 56.434 0.760 RESID 27 (L): CB 41.693 41.693 41.395 0.298 RESID 27 (L): H 8.157 8.157 8.183 -0.026 RESID 28 (S): N 109.215 109.215 113.010 -3.795 RESID 28 (S): HA 4.064 4.064 4.253 -0.189 RESID 28 (S): C 174.421 174.421 175.358 -0.937 RESID 28 (S): CA 61.444 61.444 60.087 1.357 RESID 28 (S): CB 63.210 63.210 63.111 0.099 RESID 28 (S): H 7.469 7.469 8.024 -0.555 RESID 29 (S): N 114.308 114.308 115.516 -1.208 RESID 29 (S): HA 4.667 4.667 4.578 0.089 RESID 29 (S): C 173.970 173.970 173.899 0.071 RESID 29 (S): CA 57.914 57.914 58.255 -0.341 RESID 29 (S): CB 64.359 64.359 63.644 0.715 RESID 29 (S): H 7.383 7.383 7.657 -0.274 RESID 30 (M): N 122.604 122.604 122.543 0.061 RESID 30 (M): HA 4.882 4.882 4.927 -0.045 RESID 30 (M): C 174.195 174.195 175.573 -1.378 RESID 30 (M): CA 53.753 53.753 51.845 1.908 RESID 30 (M): CB 32.013 32.013 31.989 0.024 RESID 30 (M): H 7.804 7.804 7.679 0.125 RESID 31 (P): HA 4.666 4.666 4.392 0.274 RESID 31 (P): CA 63.697 63.697 64.590 -0.893 RESID 31 (P): CB 32.953 32.953 32.077 0.876 RESID 32 (G): N 104.648 104.648 105.660 -1.012 RESID 32 (G): C 172.454 172.454 174.056 -1.602 RESID 32 (G): CA 45.421 45.421 45.273 0.148 RESID 32 (G): H 8.363 8.363 7.829 0.534 RESID 33 (F): N 116.917 116.917 119.543 -2.626 RESID 33 (F): HA 5.287 5.287 4.847 0.440 RESID 33 (F): C 176.387 176.387 174.546 1.841 RESID 33 (F): CA 56.902 56.902 57.085 -0.183 RESID 33 (F): CB 42.290 42.290 42.345 -0.055 RESID 33 (F): H 8.118 8.118 7.501 0.617 RESID 34 (T): N 113.457 113.457 112.885 0.572 RESID 34 (T): HA 4.494 4.494 4.737 -0.243 RESID 34 (T): C 175.066 175.066 175.522 -0.456 RESID 34 (T): CA 59.946 59.946 59.214 0.732 RESID 34 (T): CB 70.967 70.967 71.615 -0.648 RESID 34 (T): H 8.727 8.727 8.091 0.636 RESID 35 (A): N 122.737 122.737 123.658 -0.921 RESID 35 (A): HA 4.085 4.085 4.213 -0.128 RESID 35 (A): C 180.755 180.755 179.680 1.075 RESID 35 (A): CA 55.523 55.523 54.873 0.650 RESID 35 (A): CB 18.070 18.070 18.122 -0.052 RESID 35 (A): H 8.913 8.913 8.810 0.103 RESID 36 (S): N 113.331 113.331 113.147 0.184 RESID 36 (S): HA 4.244 4.244 4.361 -0.117 RESID 36 (S): C 177.033 177.033 175.122 1.911 RESID 36 (S): CA 61.453 61.453 60.684 0.769 RESID 36 (S): CB 62.529 62.529 62.413 0.116 RESID 36 (S): H 8.347 8.347 8.570 -0.223 RESID 37 (Q): N 122.548 122.548 119.289 3.259 RESID 37 (Q): HA 4.059 4.059 4.776 -0.717 RESID 37 (Q): C 179.149 179.149 177.677 1.472 RESID 37 (Q): CA 58.967 58.967 56.639 2.328 RESID 37 (Q): CB 28.021 28.021 30.516 -2.495 RESID 37 (Q): H 7.500 7.500 7.830 -0.330 RESID 38 (L): N 117.948 117.948 121.641 -3.693 RESID 38 (L): HA 3.892 3.892 3.960 -0.068 RESID 38 (L): C 179.675 179.675 178.734 0.941 RESID 38 (L): CA 57.959 57.959 58.360 -0.401 RESID 38 (L): CB 41.493 41.493 41.674 -0.181 RESID 38 (L): H 8.217 8.217 8.810 -0.593 RESID 39 (D): N 120.923 120.923 119.431 1.492 RESID 39 (D): HA 4.411 4.411 4.323 0.088 RESID 39 (D): C 179.224 179.224 177.827 1.397 RESID 39 (D): CA 57.606 57.606 58.411 -0.805 RESID 39 (D): CB 41.828 41.828 40.773 1.055 RESID 39 (D): H 8.192 8.192 8.008 0.184 RESID 40 (D): N 123.608 123.608 118.426 5.182 RESID 40 (D): HA 4.217 4.217 4.447 -0.230 RESID 40 (D): C 179.600 179.600 178.426 1.174 RESID 40 (D): CA 58.640 58.640 56.925 1.715 RESID 40 (D): CB 39.312 39.312 41.032 -1.720 RESID 40 (D): H 8.366 8.366 7.716 0.650 RESID 41 (M): N 118.772 118.772 116.911 1.861 RESID 41 (M): HA 3.638 3.638 4.333 -0.695 RESID 41 (M): C 177.693 177.693 177.998 -0.305 RESID 41 (M): CA 60.513 60.513 58.607 1.906 RESID 41 (M): CB 34.320 34.320 32.363 1.957 RESID 41 (M): H 8.423 8.423 7.590 0.833 RESID 42 (S): N 115.040 115.040 116.772 -1.732 RESID 42 (S): HA 4.168 4.168 4.180 -0.012 RESID 42 (S): C 177.483 177.483 176.726 0.757 RESID 42 (S): CA 61.923 61.923 62.485 -0.562 RESID 42 (S): CB 63.084 63.084 63.063 0.021 RESID 42 (S): H 8.901 8.901 8.667 0.234 RESID 43 (T): N 118.747 118.747 117.972 0.775 RESID 43 (T): HA 3.914 3.914 4.096 -0.182 RESID 43 (T): C 177.258 177.258 176.686 0.572 RESID 43 (T): CA 67.017 67.017 66.528 0.489 RESID 43 (T): CB 69.500 69.500 68.720 0.780 RESID 43 (T): H 8.479 8.479 7.634 0.845 RESID 44 (I): N 121.898 121.898 121.451 0.447 RESID 44 (I): HA 3.703 3.703 3.894 -0.191 RESID 44 (I): C 178.564 178.564 177.292 1.272 RESID 44 (I): CA 64.064 64.064 64.195 -0.132 RESID 44 (I): CB 36.209 36.209 37.664 -1.456 RESID 44 (I): H 7.807 7.807 7.341 0.466 RESID 45 (A): N 124.002 124.002 123.166 0.836 RESID 45 (A): HA 4.042 4.042 3.978 0.064 RESID 45 (A): C 179.404 179.404 179.897 -0.493 RESID 45 (A): CA 56.541 56.541 55.703 0.838 RESID 45 (A): CB 18.458 18.458 18.093 0.365 RESID 45 (A): H 9.145 9.145 8.670 0.475 RESID 46 (Q): N 115.753 115.753 117.073 -1.320 RESID 46 (Q): HA 4.023 4.023 4.051 -0.028 RESID 46 (Q): C 179.014 179.014 178.579 0.435 RESID 46 (Q): CA 58.953 58.953 58.598 0.355 RESID 46 (Q): CB 28.400 28.400 28.270 0.130 RESID 46 (Q): H 8.459 8.459 8.150 0.309 RESID 47 (S): N 116.041 116.041 116.318 -0.277 RESID 47 (S): HA 4.258 4.258 4.245 0.013 RESID 47 (S): C 177.483 177.483 177.023 0.460 RESID 47 (S): CA 62.328 62.328 61.344 0.984 RESID 47 (S): CB 63.154 63.154 62.851 0.303 RESID 47 (S): H 7.961 7.961 7.877 0.084 RESID 48 (M): N 122.349 122.349 120.029 2.320 RESID 48 (M): HA 4.376 4.376 4.383 -0.007 RESID 48 (M): C 177.798 177.798 178.909 -1.111 RESID 48 (M): CA 58.198 58.198 57.674 0.524 RESID 48 (M): CB 32.102 32.102 32.371 -0.269 RESID 48 (M): H 8.508 8.508 8.344 0.164 RESID 49 (V): N 122.061 122.061 116.250 5.811 RESID 49 (V): HA 3.442 3.442 3.714 -0.272 RESID 49 (V): C 177.910 177.910 177.844 0.066 RESID 49 (V): CA 67.923 67.923 66.063 1.860 RESID 49 (V): CB 31.759 31.759 31.178 0.581 RESID 49 (V): H 8.541 8.541 7.605 0.936 RESID 50 (Q): N 118.465 118.465 119.878 -1.413 RESID 50 (Q): HA 4.057 4.057 4.013 0.044 RESID 50 (Q): C 179.449 179.449 178.616 0.833 RESID 50 (Q): CA 59.025 59.025 58.931 0.094 RESID 50 (Q): CB 28.007 28.007 28.173 -0.166 RESID 50 (Q): H 8.165 8.165 8.594 -0.429 RESID 51 (S): N 117.659 117.659 116.187 1.472 RESID 51 (S): HA 3.854 3.854 4.293 -0.439 RESID 51 (S): C 176.374 176.374 177.014 -0.640 RESID 51 (S): CA 62.642 62.642 61.630 1.012 RESID 51 (S): CB 63.039 63.039 63.001 0.038 RESID 51 (S): H 8.199 8.199 7.730 0.469 RESID 52 (I): N 122.930 122.930 124.168 -1.238 RESID 52 (I): HA 3.380 3.380 3.638 -0.258 RESID 52 (I): C 178.684 178.684 177.743 0.941 RESID 52 (I): CA 66.315 66.315 64.966 1.349 RESID 52 (I): CB 37.548 37.548 37.503 0.045 RESID 52 (I): H 8.068 8.068 7.731 0.337 RESID 53 (Q): N 118.774 118.774 119.050 -0.276 RESID 53 (Q): HA 3.913 3.913 3.928 -0.015 RESID 53 (Q): C 179.014 179.014 178.743 0.271 RESID 53 (Q): CA 59.168 59.168 59.553 -0.385 RESID 53 (Q): CB 28.017 28.017 28.674 -0.657 RESID 53 (Q): H 8.459 8.459 8.064 0.395 RESID 54 (S): N 115.452 115.452 116.291 -0.839 RESID 54 (S): HA 4.294 4.294 4.211 0.083 RESID 54 (S): C 176.822 176.822 176.709 0.113 RESID 54 (S): CA 61.276 61.276 61.561 -0.285 RESID 54 (S): CB 62.873 62.873 62.624 0.249 RESID 54 (S): H 8.330 8.330 8.186 0.144 RESID 55 (L): N 121.066 121.066 121.794 -0.728 RESID 55 (L): HA 3.981 3.981 4.168 -0.187 RESID 55 (L): C 179.434 179.434 178.442 0.992 RESID 55 (L): CA 57.976 57.976 57.294 0.682 RESID 55 (L): CB 42.606 42.606 41.355 1.250 RESID 55 (L): H 8.211 8.211 7.900 0.311 RESID 56 (A): N 122.497 122.497 122.907 -0.410 RESID 56 (A): HA 4.149 4.149 4.251 -0.102 RESID 56 (A): C 180.530 180.530 180.278 0.252 RESID 56 (A): CA 55.069 55.069 54.538 0.531 RESID 56 (A): CB 17.962 17.962 18.236 -0.274 RESID 56 (A): H 8.902 8.902 8.292 0.610 RESID 57 (A): N 122.922 122.922 121.083 1.839 RESID 57 (A): HA 4.157 4.157 4.110 0.047 RESID 57 (A): C 179.344 179.344 179.054 0.290 RESID 57 (A): CA 54.998 54.998 54.348 0.650 RESID 57 (A): CB 18.029 18.029 18.512 -0.484 RESID 57 (A): H 8.140 8.140 8.105 0.035 RESID 58 (Q): N 113.359 113.359 116.718 -3.359 RESID 58 (Q): HA 4.362 4.362 4.372 -0.010 RESID 58 (Q): C 176.612 176.612 176.074 0.538 RESID 58 (Q): CA 55.598 55.598 55.168 0.430 RESID 58 (Q): CB 31.075 31.075 29.243 1.832 RESID 58 (Q): H 7.415 7.415 7.852 -0.437 RESID 59 (G): N 109.012 109.012 108.052 0.960 RESID 59 (G): C 174.856 174.856 174.869 -0.013 RESID 59 (G): CA 46.761 46.761 45.679 1.082 RESID 59 (G): H 7.979 7.979 7.713 0.266 RESID 60 (R): N 115.906 115.906 117.661 -1.755 RESID 60 (R): HA 4.602 4.602 4.465 0.137 RESID 60 (R): C 175.847 175.847 175.576 0.271 RESID 60 (R): CA 55.808 55.808 54.915 0.893 RESID 60 (R): CB 32.406 32.406 30.863 1.543 RESID 60 (R): H 8.126 8.126 8.289 -0.163 RESID 61 (T): N 107.985 107.985 114.985 -7.000 RESID 61 (T): HA 4.125 4.125 4.375 -0.250 RESID 61 (T): C 173.654 173.654 173.974 -0.320 RESID 61 (T): CA 62.194 62.194 62.197 -0.003 RESID 61 (T): CB 69.512 69.512 69.526 -0.014 RESID 61 (T): H 7.663 7.663 7.642 0.021 RESID 62 (S): N 113.733 113.733 119.520 -5.787 RESID 62 (S): HA 4.973 4.973 4.839 0.134 RESID 62 (S): C 173.207 173.207 173.423 -0.216 RESID 62 (S): CA 56.343 56.343 56.064 0.279 RESID 62 (S): CB 63.992 63.992 65.349 -1.357 RESID 62 (S): H 7.057 7.057 8.172 -1.115 RESID 63 (P): HA 4.702 4.702 4.778 -0.076 RESID 63 (P): CA 66.300 66.300 65.915 0.385 RESID 63 (P): CB 32.236 32.236 32.058 0.178 RESID 64 (N): N 114.886 114.886 115.996 -1.110 RESID 64 (N): HA 4.402 4.402 4.481 -0.079 RESID 64 (N): CA 56.251 56.251 56.088 0.163 RESID 64 (N): CB 38.037 38.037 37.407 0.630 RESID 64 (N): H 8.642 8.642 8.707 -0.065 RESID 65 (K): N 119.774 119.774 120.001 -0.227 RESID 65 (K): HA 3.806 3.806 4.168 -0.362 RESID 65 (K): C 178.999 178.999 178.064 0.935 RESID 65 (K): CA 60.878 60.878 57.923 2.954 RESID 65 (K): CB 33.237 33.237 32.046 1.191 RESID 65 (K): H 7.882 7.882 8.013 -0.131 RESID 66 (L): N 117.686 117.686 119.297 -1.611 RESID 66 (L): HA 4.022 4.022 4.265 -0.243 RESID 66 (L): C 178.928 178.928 179.205 -0.277 RESID 66 (L): CA 57.917 57.917 56.996 0.921 RESID 66 (L): CB 41.533 41.533 42.417 -0.884 RESID 66 (L): H 8.666 8.666 8.292 0.374 RESID 67 (Q): N 124.469 124.469 120.990 3.479 RESID 67 (Q): HA 3.292 3.292 3.962 -0.670 RESID 67 (Q): C 178.789 178.789 177.516 1.273 RESID 67 (Q): CA 59.891 59.891 58.584 1.307 RESID 67 (Q): CB 28.159 28.159 28.232 -0.073 RESID 67 (Q): H 8.997 8.997 8.323 0.674 RESID 68 (A): N 121.986 121.986 119.059 2.927 RESID 68 (A): HA 3.810 3.810 4.192 -0.382 RESID 68 (A): C 180.320 180.320 178.389 1.931 RESID 68 (A): CA 55.503 55.503 53.677 1.826 RESID 68 (A): CB 18.212 18.212 18.313 -0.101 RESID 68 (A): H 7.427 7.427 7.744 -0.317 RESID 69 (L): N 118.881 118.881 116.507 2.374 RESID 69 (L): HA 4.052 4.052 4.450 -0.398 RESID 69 (L): C 178.864 178.864 177.678 1.186 RESID 69 (L): CA 57.747 57.747 55.259 2.488 RESID 69 (L): CB 41.894 41.894 42.834 -0.940 RESID 69 (L): H 8.143 8.143 7.673 0.470 RESID 70 (N): N 119.848 119.848 120.207 -0.359 RESID 70 (N): HA 4.391 4.391 4.421 -0.030 RESID 70 (N): C 177.483 177.483 177.366 0.117 RESID 70 (N): CA 57.784 57.784 56.654 1.130 RESID 70 (N): CB 39.472 39.472 38.484 0.988 RESID 70 (N): H 8.456 8.456 7.909 0.547 RESID 71 (M): N 118.843 118.843 117.616 1.227 RESID 71 (M): HA 4.769 4.769 4.252 0.517 RESID 71 (M): C 178.279 178.279 177.749 0.530 RESID 71 (M): CA 56.415 56.415 56.482 -0.067 RESID 71 (M): CB 29.788 29.788 31.516 -1.728 RESID 71 (M): H 7.757 7.757 7.690 0.067 RESID 72 (A): N 126.265 126.265 123.488 2.777 RESID 72 (A): HA 4.242 4.242 4.063 0.179 RESID 72 (A): C 179.059 179.059 179.820 -0.761 RESID 72 (A): CA 55.126 55.126 55.109 0.017 RESID 72 (A): CB 18.923 18.923 17.918 1.005 RESID 72 (A): H 8.559 8.559 7.752 0.807 RESID 73 (F): N 118.887 118.887 119.576 -0.689 RESID 73 (F): HA 4.063 4.063 4.147 -0.084 RESID 73 (F): C 177.258 177.258 176.769 0.489 RESID 73 (F): CA 61.072 61.072 60.299 0.773 RESID 73 (F): CB 39.305 39.305 39.146 0.159 RESID 73 (F): H 8.337 8.337 8.116 0.221 RESID 74 (A): N 122.360 122.360 121.848 0.512 RESID 74 (A): HA 3.231 3.231 3.680 -0.449 RESID 74 (A): C 179.374 179.374 179.501 -0.127 RESID 74 (A): CA 55.816 55.816 54.878 0.938 RESID 74 (A): CB 18.881 18.881 18.054 0.827 RESID 74 (A): H 8.540 8.540 8.139 0.401 RESID 75 (S): N 112.265 112.265 113.255 -0.990 RESID 75 (S): HA 3.858 3.858 4.219 -0.361 RESID 75 (S): CA 62.251 62.251 61.480 0.771 RESID 75 (S): CB 62.874 62.874 63.197 -0.323 RESID 75 (S): H 8.859 8.859 8.548 0.311 RESID 76 (S): N 118.859 118.859 119.046 -0.187 RESID 76 (S): HA 3.964 3.964 4.680 -0.716 RESID 76 (S): CA 63.066 63.066 61.021 2.045 RESID 76 (S): CB 63.377 63.377 62.953 0.424 RESID 76 (S): H 8.065 8.065 7.829 0.236 RESID 77 (M): N 120.030 120.030 118.862 1.168 RESID 77 (M): HA 4.234 4.234 4.145 0.089 RESID 77 (M): C 178.354 178.354 178.003 0.351 RESID 77 (M): CA 57.167 57.167 56.312 0.855 RESID 77 (M): CB 32.728 32.728 31.127 1.601 RESID 77 (M): H 7.397 7.397 7.946 -0.549 RESID 78 (A): N 119.880 119.880 122.714 -2.834 RESID 78 (A): HA 3.903 3.903 4.227 -0.324 RESID 78 (A): C 178.354 178.354 179.330 -0.976 RESID 78 (A): CA 55.140 55.140 55.464 -0.324 RESID 78 (A): CB 19.101 19.101 18.358 0.743 RESID 78 (A): H 7.908 7.908 7.676 0.232 RESID 79 (E): N 117.907 117.907 118.864 -0.957 RESID 79 (E): HA 3.939 3.939 3.949 -0.010 RESID 79 (E): C 178.894 178.894 178.663 0.231 RESID 79 (E): CA 59.700 59.700 59.179 0.521 RESID 79 (E): CB 29.647 29.647 29.017 0.630 RESID 79 (E): H 8.576 8.576 8.507 0.069 RESID 80 (I): N 121.918 121.918 120.842 1.076 RESID 80 (I): HA 3.602 3.602 3.806 -0.204 RESID 80 (I): C 179.014 179.014 177.931 1.083 RESID 80 (I): CA 65.131 65.131 64.772 0.359 RESID 80 (I): CB 37.625 37.625 37.716 -0.091 RESID 80 (I): H 8.065 8.065 7.546 0.519 RESID 81 (A): N 120.266 120.266 122.706 -2.440 RESID 81 (A): HA 4.148 4.148 4.230 -0.082 RESID 81 (A): C 177.258 177.258 179.330 -2.072 RESID 81 (A): CA 55.140 55.140 55.080 0.060 RESID 81 (A): CB 19.155 19.155 18.773 0.382 RESID 81 (A): H 8.169 8.169 7.914 0.255 RESID 82 (A): N 114.813 114.813 119.348 -4.535 RESID 82 (A): HA 4.051 4.051 4.104 -0.053 RESID 82 (A): C 177.693 177.693 180.126 -2.433 RESID 82 (A): CA 53.767 53.767 55.055 -1.288 RESID 82 (A): CB 20.999 20.999 18.540 2.459 RESID 82 (A): H 8.019 8.019 8.635 -0.616 RESID 83 (S): N 110.140 110.140 113.379 -3.239 RESID 83 (S): HA 4.415 4.415 4.441 -0.026 RESID 83 (S): C 174.856 174.856 175.401 -0.545 RESID 83 (S): CA 59.772 59.772 61.150 -1.378 RESID 83 (S): CB 64.952 64.952 63.914 1.038 RESID 83 (S): H 7.823 7.823 7.895 -0.072 RESID 84 (E): N 120.696 120.696 117.038 3.658 RESID 84 (E): HA 4.501 4.501 4.641 -0.140 RESID 84 (E): C 176.597 176.597 174.657 1.940 RESID 84 (E): CA 56.596 56.596 55.269 1.327 RESID 84 (E): CB 28.537 28.537 33.491 -4.954 RESID 84 (E): H 7.666 7.666 7.842 -0.176 RESID 85 (E): N 124.951 124.951 116.235 8.716 RESID 85 (E): HA 4.262 4.262 4.542 -0.280 RESID 85 (E): C 177.258 177.258 175.043 2.215 RESID 85 (E): CA 56.845 56.845 55.615 1.230 RESID 85 (E): CB 30.803 30.803 31.709 -0.906 RESID 85 (E): H 8.735 8.735 8.321 0.414 RESID 86 (G): N 110.356 110.356 107.207 3.149 RESID 86 (G): C 174.856 174.856 174.294 0.562 RESID 86 (G): CA 44.390 44.390 45.537 -1.147 RESID 86 (G): H 8.609 8.609 8.670 -0.061 RESID 87 (G): N 107.569 107.569 109.920 -2.351 RESID 87 (G): C 174.436 174.436 173.890 0.546 RESID 87 (G): CA 44.260 44.260 44.818 -0.558 RESID 87 (G): H 7.931 7.931 8.295 -0.364 RESID 88 (G): N 109.889 109.889 107.930 1.959 RESID 88 (G): C 173.325 173.325 173.268 0.057 RESID 88 (G): CA 45.166 45.166 44.190 0.976 RESID 88 (G): H 8.650 8.650 7.640 1.010 RESID 89 (S): N 114.731 114.731 117.497 -2.766 RESID 89 (S): HA 4.411 4.411 4.567 -0.156 RESID 89 (S): C 175.066 175.066 176.395 -1.329 RESID 89 (S): CA 57.363 57.363 56.840 0.523 RESID 89 (S): CB 62.483 62.483 64.895 -2.412 RESID 89 (S): H 8.640 8.640 7.867 0.773 RESID 90 (L): N 123.210 123.210 123.636 -0.426 RESID 90 (L): HA 3.975 3.975 4.027 -0.052 RESID 90 (L): C 179.434 179.434 178.474 0.960 RESID 90 (L): CA 58.343 58.343 58.377 -0.034 RESID 90 (L): CB 41.364 41.364 42.095 -0.731 RESID 90 (L): H 8.976 8.976 8.917 0.059 RESID 91 (S): N 115.789 115.789 113.308 2.481 RESID 91 (S): HA 4.149 4.149 4.159 -0.010 RESID 91 (S): C 177.325 177.325 176.247 1.078 RESID 91 (S): CA 61.794 61.794 62.049 -0.255 RESID 91 (S): CB 62.276 62.276 62.640 -0.364 RESID 91 (S): H 8.612 8.612 8.571 0.041 RESID 92 (T): N 122.677 122.677 118.809 3.868 RESID 92 (T): HA 3.919 3.919 4.056 -0.137 RESID 92 (T): C 176.162 176.162 176.145 0.017 RESID 92 (T): CA 66.719 66.719 66.599 0.120 RESID 92 (T): CB 68.236 68.236 68.528 -0.292 RESID 92 (T): H 7.871 7.871 7.377 0.494 RESID 93 (K): N 119.820 119.820 121.292 -1.472 RESID 93 (K): HA 3.569 3.569 3.791 -0.222 RESID 93 (K): CA 60.652 60.652 59.550 1.103 RESID 93 (K): CB 33.728 33.728 31.485 2.243 RESID 93 (K): H 8.263 8.263 8.297 -0.034 RESID 94 (T): N 113.759 113.759 117.347 -3.588 RESID 94 (T): HA 3.692 3.692 4.085 -0.393 RESID 94 (T): C 177.033 177.033 176.300 0.733 RESID 94 (T): CA 68.122 68.122 67.182 0.940 RESID 94 (T): CB 68.342 68.342 68.631 -0.289 RESID 94 (T): H 8.448 8.448 7.928 0.520 RESID 95 (S): N 117.547 117.547 117.068 0.479 RESID 95 (S): HA 4.262 4.262 4.094 0.168 RESID 95 (S): C 177.828 177.828 176.889 0.939 RESID 95 (S): CA 61.758 61.758 61.585 0.173 RESID 95 (S): CB 62.667 62.667 62.991 -0.324 RESID 95 (S): H 8.173 8.173 7.962 0.211 RESID 96 (S): N 121.366 121.366 118.054 3.312 RESID 96 (S): HA 4.035 4.035 4.274 -0.239 RESID 96 (S): CA 62.467 62.467 62.577 -0.110 RESID 96 (S): CB 61.755 61.755 63.217 -1.462 RESID 96 (S): H 8.830 8.830 8.175 0.655 RESID 97 (I): N 121.943 121.943 122.198 -0.255 RESID 97 (I): HA 3.809 3.809 3.820 -0.011 RESID 97 (I): C 177.693 177.693 177.872 -0.179 RESID 97 (I): CA 66.042 66.042 65.343 0.699 RESID 97 (I): CB 37.536 37.536 37.773 -0.237 RESID 97 (I): H 8.380 8.380 7.895 0.485 RESID 98 (A): N 122.507 122.507 123.067 -0.560 RESID 98 (A): HA 4.040 4.040 4.088 -0.049 RESID 98 (A): C 180.740 180.740 179.869 0.871 RESID 98 (A): CA 56.388 56.388 55.568 0.820 RESID 98 (A): CB 18.154 18.154 18.128 0.026 RESID 98 (A): H 8.624 8.624 8.655 -0.031 RESID 99 (S): N 115.850 115.850 114.690 1.160 RESID 99 (S): HA 4.325 4.325 4.444 -0.119 RESID 99 (S): C 177.168 177.168 176.382 0.786 RESID 99 (S): CA 61.867 61.867 60.707 1.160 RESID 99 (S): CB 63.200 63.200 63.058 0.142 RESID 99 (S): H 8.667 8.667 8.351 0.316 RESID 100 (A): N 124.410 124.410 125.861 -1.451 RESID 100 (A): HA 4.142 4.142 4.833 -0.691 RESID 100 (A): CA 55.388 55.388 54.612 0.776 RESID 100 (A): CB 18.627 18.627 18.422 0.205 RESID 100 (A): H 8.744 8.744 7.688 1.056 RESID 101 (M): N 119.346 119.346 117.871 1.475 RESID 101 (M): HA 4.368 4.368 4.287 0.081 RESID 101 (M): CA 59.163 59.163 57.798 1.365 RESID 101 (M): CB 33.233 33.233 32.112 1.121 RESID 101 (M): H 9.152 9.152 8.876 0.276 RESID 102 (S): N 117.124 117.124 114.399 2.725 RESID 102 (S): HA 4.382 4.382 4.495 -0.113 RESID 102 (S): CA 63.424 63.424 61.953 1.472 RESID 102 (S): CB 62.639 62.639 63.017 -0.379 RESID 102 (S): H 8.766 8.766 8.246 0.520 RESID 103 (N): N 118.601 118.601 119.518 -0.917 RESID 103 (N): HA 4.466 4.466 4.643 -0.177 RESID 103 (N): CA 56.639 56.639 55.598 1.041 RESID 103 (N): CB 38.307 38.307 38.418 -0.111 RESID 103 (N): H 8.298 8.298 8.025 0.273 RESID 104 (A): N 122.821 122.821 123.038 -0.217 RESID 104 (A): HA 4.239 4.239 3.985 0.254 RESID 104 (A): C 181.701 181.701 179.571 2.130 RESID 104 (A): CA 55.272 55.272 54.690 0.582 RESID 104 (A): CB 18.174 18.174 18.026 0.148 RESID 104 (A): H 7.969 7.969 7.670 0.299 RESID 105 (F): N 119.585 119.585 117.142 2.443 RESID 105 (F): HA 4.208 4.208 4.496 -0.288 RESID 105 (F): C 179.224 179.224 177.998 1.226 RESID 105 (F): CA 64.122 64.122 61.072 3.050 RESID 105 (F): CB 39.567 39.567 38.896 0.671 RESID 105 (F): H 8.647 8.647 7.670 0.977 RESID 106 (L): N 121.925 121.925 116.222 5.703 RESID 106 (L): HA 3.699 3.699 4.051 -0.352 RESID 106 (L): C 179.074 179.074 178.771 0.303 RESID 106 (L): CA 59.055 59.055 56.781 2.274 RESID 106 (L): CB 41.462 41.462 41.059 0.404 RESID 106 (L): H 8.450 8.450 7.652 0.798 RESID 107 (Q): N 115.214 115.214 118.066 -2.852 RESID 107 (Q): HA 4.102 4.102 4.352 -0.250 RESID 107 (Q): C 176.822 176.822 177.656 -0.834 RESID 107 (Q): CA 57.586 57.586 57.853 -0.267 RESID 107 (Q): CB 29.279 29.279 29.075 0.204 RESID 107 (Q): H 8.444 8.444 7.775 0.669 RESID 108 (T): N 109.014 109.014 114.288 -5.274 RESID 108 (T): HA 4.369 4.369 4.230 0.139 RESID 108 (T): C 175.952 175.952 176.215 -0.263 RESID 108 (T): CA 63.658 63.658 64.908 -1.250 RESID 108 (T): CB 70.179 70.179 68.822 1.357 RESID 108 (T): H 7.631 7.631 8.245 -0.614 RESID 109 (T): N 110.844 110.844 112.530 -1.686 RESID 109 (T): HA 4.477 4.477 4.363 0.114 RESID 109 (T): C 176.162 176.162 175.871 0.291 RESID 109 (T): CA 61.728 61.728 62.740 -1.012 RESID 109 (T): CB 70.659 70.659 70.568 0.091 RESID 109 (T): H 8.623 8.623 7.802 0.821 RESID 110 (G): N 109.549 109.549 110.300 -0.751 RESID 110 (G): C 172.889 172.889 173.562 -0.673 RESID 110 (G): CA 45.543 45.543 45.030 0.513 RESID 110 (G): H 8.113 8.113 8.423 -0.310 RESID 111 (V): N 118.903 118.903 119.014 -0.111 RESID 111 (V): HA 4.256 4.256 4.515 -0.259 RESID 111 (V): C 174.421 174.421 173.909 0.512 RESID 111 (V): CA 60.761 60.761 60.335 0.426 RESID 111 (V): CB 35.510 35.510 35.436 0.074 RESID 111 (V): H 7.724 7.724 7.563 0.161 RESID 112 (V): N 124.398 124.398 124.133 0.265 RESID 112 (V): HA 3.233 3.233 4.075 -0.842 RESID 112 (V): C 174.646 174.646 175.916 -1.270 RESID 112 (V): CA 63.735 63.735 61.180 2.555 RESID 112 (V): CB 32.806 32.806 32.795 0.011 RESID 112 (V): H 8.627 8.627 8.356 0.271 RESID 113 (N): HA 4.569 4.569 4.370 0.199 RESID 113 (N): CA 51.207 51.207 54.320 -3.113 RESID 113 (N): CB 38.381 38.381 38.630 -0.249 RESID 114 (Q): N 125.364 125.364 115.482 9.882 RESID 114 (Q): HA 3.940 3.940 4.108 -0.168 RESID 114 (Q): C 174.811 174.811 174.081 0.730 RESID 114 (Q): CA 59.636 59.636 58.277 1.359 RESID 114 (Q): CB 26.092 26.092 26.448 -0.357 RESID 114 (Q): H 8.731 8.731 7.940 0.791 RESID 115 (P): HA 4.268 4.268 4.300 -0.032 RESID 115 (P): CA 66.661 66.661 65.217 1.444 RESID 115 (P): CB 31.197 31.197 31.402 -0.205 RESID 116 (F): N 118.102 118.102 119.015 -0.913 RESID 116 (F): HA 4.261 4.261 4.210 0.051 RESID 116 (F): C 176.597 176.597 177.632 -1.035 RESID 116 (F): CA 61.290 61.290 61.631 -0.341 RESID 116 (F): CB 39.580 39.580 39.233 0.347 RESID 116 (F): H 7.712 7.712 8.032 -0.320 RESID 117 (I): N 118.950 118.950 117.926 1.024 RESID 117 (I): HA 3.654 3.654 3.913 -0.259 RESID 117 (I): C 178.789 178.789 178.146 0.643 RESID 117 (I): CA 64.640 64.640 63.699 0.941 RESID 117 (I): CB 36.514 36.514 36.791 -0.277 RESID 117 (I): H 7.747 7.747 7.809 -0.062 RESID 118 (N): N 119.204 119.204 116.490 2.714 RESID 118 (N): HA 4.367 4.367 4.562 -0.195 RESID 118 (N): C 177.033 177.033 177.687 -0.654 RESID 118 (N): CA 55.781 55.781 55.342 0.439 RESID 118 (N): CB 37.485 37.485 38.103 -0.619 RESID 118 (N): H 8.847 8.847 7.780 1.067 RESID 119 (E): N 120.684 120.684 119.113 1.571 RESID 119 (E): HA 3.965 3.965 4.202 -0.237 RESID 119 (E): C 178.564 178.564 177.889 0.675 RESID 119 (E): CA 59.114 59.114 58.112 1.002 RESID 119 (E): CB 28.518 28.518 29.448 -0.930 RESID 119 (E): H 8.081 8.081 7.483 0.598 RESID 120 (I): N 118.037 118.037 119.905 -1.868 RESID 120 (I): HA 3.572 3.572 3.802 -0.230 RESID 120 (I): C 178.279 178.279 178.178 0.101 RESID 120 (I): CA 63.098 63.098 63.813 -0.715 RESID 120 (I): CB 35.252 35.252 36.682 -1.430 RESID 120 (I): H 7.948 7.948 7.227 0.721 RESID 121 (T): N 113.671 113.671 112.739 0.932 RESID 121 (T): HA 3.804 3.804 3.902 -0.098 RESID 121 (T): C 177.258 177.258 176.651 0.607 RESID 121 (T): CA 66.771 66.771 66.211 0.560 RESID 121 (T): CB 68.293 68.293 68.512 -0.219 RESID 121 (T): H 8.345 8.345 7.670 0.675 RESID 122 (Q): N 121.849 121.849 121.347 0.502 RESID 122 (Q): HA 3.999 3.999 4.010 -0.011 RESID 122 (Q): C 179.014 179.014 178.338 0.676 RESID 122 (Q): CA 58.766 58.766 58.501 0.265 RESID 122 (Q): CB 28.432 28.432 28.388 0.044 RESID 122 (Q): H 7.589 7.589 7.716 -0.127 RESID 123 (L): N 120.855 120.855 120.412 0.443 RESID 123 (L): HA 3.418 3.418 3.554 -0.136 RESID 123 (L): C 178.354 178.354 178.766 -0.412 RESID 123 (L): CA 57.816 57.816 57.578 0.238 RESID 123 (L): CB 40.851 40.851 41.558 -0.707 RESID 123 (L): H 8.081 8.081 7.770 0.311 RESID 124 (V): N 115.864 115.864 117.822 -1.958 RESID 124 (V): HA 3.350 3.350 3.706 -0.356 RESID 124 (V): C 177.453 177.453 178.432 -0.979 RESID 124 (V): CA 67.473 67.473 66.310 1.163 RESID 124 (V): CB 31.606 31.606 31.266 0.340 RESID 124 (V): H 7.574 7.574 7.797 -0.223 RESID 125 (S): N 110.334 110.334 115.557 -5.223 RESID 125 (S): HA 4.054 4.054 4.107 -0.054 RESID 125 (S): C 175.937 175.937 176.566 -0.629 RESID 125 (S): CA 61.763 61.763 61.791 -0.028 RESID 125 (S): CB 62.864 62.864 63.169 -0.305 RESID 125 (S): H 6.950 6.950 7.591 -0.641 RESID 126 (M): N 121.750 121.750 119.395 2.355 RESID 126 (M): HA 3.951 3.951 4.082 -0.131 RESID 126 (M): C 179.254 179.254 178.463 0.791 RESID 126 (M): CA 59.246 59.246 58.914 0.332 RESID 126 (M): CB 33.265 33.265 32.050 1.215 RESID 126 (M): H 8.113 8.113 8.215 -0.102 RESID 127 (F): N 118.909 118.909 117.928 0.981 RESID 127 (F): HA 4.643 4.643 4.331 0.312 RESID 127 (F): C 178.128 178.128 177.515 0.613 RESID 127 (F): CA 56.759 56.759 59.252 -2.493 RESID 127 (F): CB 37.061 37.061 37.040 0.021 RESID 127 (F): H 8.791 8.791 7.768 1.023 RESID 128 (A): N 122.620 122.620 119.938 2.682 RESID 128 (A): HA 4.176 4.176 4.369 -0.193 RESID 128 (A): C 178.789 178.789 178.544 0.245 RESID 128 (A): CA 54.665 54.665 54.315 0.350 RESID 128 (A): CB 19.165 19.165 18.453 0.712 RESID 128 (A): H 8.235 8.235 7.514 0.721 RESID 129 (Q): N 116.507 116.507 117.778 -1.271 RESID 129 (Q): HA 4.225 4.225 4.169 0.056 RESID 129 (Q): C 177.258 177.258 178.151 -0.893 RESID 129 (Q): CA 57.018 57.018 57.786 -0.768 RESID 129 (Q): CB 29.125 29.125 29.005 0.120 RESID 129 (Q): H 7.715 7.715 7.503 0.212 RESID 130 (A): N 122.020 122.020 121.115 0.905 RESID 130 (A): HA 4.220 4.220 4.179 0.041 RESID 130 (A): C 178.564 178.564 178.841 -0.277 RESID 130 (A): CA 53.806 53.806 53.330 0.476 RESID 130 (A): CB 18.960 18.960 19.205 -0.245 RESID 130 (A): H 7.775 7.775 7.907 -0.132 RESID 131 (G): N 106.006 106.006 107.030 -1.024 RESID 131 (G): C 173.970 173.970 174.831 -0.861 RESID 131 (G): CA 46.113 46.113 45.856 0.257 RESID 131 (G): H 8.110 8.110 8.331 -0.221 RESID 132 (M): N 118.637 118.637 115.668 2.969 RESID 132 (M): HA 4.401 4.401 4.547 -0.146 RESID 132 (M): C 175.952 175.952 175.789 0.163 RESID 132 (M): CA 56.375 56.375 54.555 1.820 RESID 132 (M): CB 32.939 32.939 30.493 2.446 RESID 132 (M): H 7.945 7.945 8.120 -0.175 RESID 133 (N): N 117.955 117.955 117.672 0.283 RESID 133 (N): HA 4.771 4.771 4.588 0.183 RESID 133 (N): C 174.646 174.646 175.538 -0.892 RESID 133 (N): CA 53.488 53.488 54.230 -0.742 RESID 133 (N): CB 39.376 39.376 37.992 1.383 RESID 133 (N): H 8.283 8.283 7.803 0.480 RESID 134 (D): N 120.891 120.891 120.839 0.052 RESID 134 (D): HA 4.619 4.619 4.644 -0.025 RESID 134 (D): C 176.162 176.162 176.723 -0.561 RESID 134 (D): CA 54.401 54.401 54.950 -0.549 RESID 134 (D): CB 41.173 41.173 42.053 -0.881 RESID 134 (D): H 8.192 8.192 7.714 0.478 RESID 135 (V): N 119.737 119.737 116.966 2.771 RESID 135 (V): HA 4.180 4.180 3.660 0.520 RESID 135 (V): C 176.162 176.162 175.432 0.730 RESID 135 (V): CA 62.146 62.146 63.530 -1.384 RESID 135 (V): CB 32.730 32.730 29.982 2.748 RESID 135 (V): H 8.056 8.056 7.952 0.104 RESID 136 (S): N 119.689 119.689 110.359 9.330 RESID 136 (S): HA 4.427 4.427 4.082 0.345 RESID 136 (S): C 173.325 173.325 173.879 -0.554 RESID 136 (S): CA 58.351 58.351 59.630 -1.279 RESID 136 (S): CB 64.031 64.031 61.092 2.939 RESID 136 (S): H 8.355 8.355 8.478 -0.123 N HA C CA CB H RESID 4 (N): -4.546 -0.157 ----- 0.318 -1.093 -0.321 RESID 5 (S): 2.569 -0.500 ----- -0.064 -0.095 0.042 RESID 6 (H): -0.863 -0.181 ----- -1.552 -1.162 -0.033 RESID 7 (T): 0.710 -0.309 1.244 0.589 -0.088 0.147 RESID 8 (T): -2.349 0.001 -0.761 -0.735 -7.060 0.312 RESID 9 (P): ----- -0.551 ----- -0.463 -0.656 ----- RESID 10 (W): -4.360 -0.424 -0.080 0.352 -1.310 -0.704 RESID 11 (T): -2.104 -0.293 0.219 1.505 1.301 -0.148 RESID 12 (N): -2.590 -0.401 -0.323 0.956 -0.225 -0.218 RESID 13 (P): ----- -0.147 ----- 0.195 0.160 ----- RESID 14 (G): 0.357 ----- -0.440 0.238 ----- 0.369 RESID 15 (L): 0.593 0.113 -0.649 0.486 0.567 -0.938 RESID 16 (A): 0.768 -0.074 -0.617 1.025 0.369 -0.204 RESID 17 (E): 0.068 -0.278 -0.901 0.695 -0.798 -0.414 RESID 18 (N): -1.188 -0.100 1.146 0.814 0.076 -0.035 RESID 19 (F): 0.471 -0.166 0.066 -0.450 0.826 1.236 RESID 20 (M): 1.741 -0.311 0.684 1.456 2.234 -0.093 RESID 21 (N): -2.725 0.055 0.299 -0.607 -0.147 0.406 RESID 22 (S): 1.918 -0.215 2.689 1.028 -0.416 0.421 RESID 23 (F): 1.622 -0.477 -0.715 2.038 -1.495 0.932 RESID 24 (M): -0.307 0.404 1.345 -0.262 0.592 -0.809 RESID 25 (Q): 1.319 -0.111 2.086 0.369 0.469 0.205 RESID 26 (G): -0.400 ----- 0.708 1.625 ----- 0.375 RESID 27 (L): -1.254 -0.217 0.051 0.760 0.298 -0.026 RESID 28 (S): -3.795 -0.189 -0.937 1.357 0.099 -0.555 RESID 29 (S): -1.208 0.089 0.071 -0.341 0.715 -0.274 RESID 30 (M): 0.061 -0.045 -1.378 1.908 0.024 0.125 RESID 31 (P): ----- 0.274 ----- -0.893 0.876 ----- RESID 32 (G): -1.012 ----- -1.602 0.148 ----- 0.534 RESID 33 (F): -2.626 0.440 1.841 -0.183 -0.055 0.617 RESID 34 (T): 0.572 -0.243 -0.456 0.732 -0.648 0.636 RESID 35 (A): -0.921 -0.128 1.075 0.650 -0.052 0.103 RESID 36 (S): 0.184 -0.117 1.911 0.769 0.116 -0.223 RESID 37 (Q): 3.259 -0.717 1.472 2.328 -2.495 -0.330 RESID 38 (L): -3.693 -0.068 0.941 -0.401 -0.181 -0.593 RESID 39 (D): 1.492 0.088 1.397 -0.805 1.055 0.184 RESID 40 (D): 5.182 -0.230 1.174 1.715 -1.720 0.650 RESID 41 (M): 1.861 -0.695 -0.305 1.906 1.957 0.833 RESID 42 (S): -1.732 -0.012 0.757 -0.562 0.021 0.234 RESID 43 (T): 0.775 -0.182 0.572 0.489 0.780 0.845 RESID 44 (I): 0.447 -0.191 1.272 -0.132 -1.456 0.466 RESID 45 (A): 0.836 0.064 -0.493 0.838 0.365 0.475 RESID 46 (Q): -1.320 -0.028 0.435 0.355 0.130 0.309 RESID 47 (S): -0.277 0.013 0.460 0.984 0.303 0.084 RESID 48 (M): 2.320 -0.007 -1.111 0.524 -0.269 0.164 RESID 49 (V): 5.811 -0.272 0.066 1.860 0.581 0.936 RESID 50 (Q): -1.413 0.044 0.833 0.094 -0.166 -0.429 RESID 51 (S): 1.472 -0.439 -0.640 1.012 0.038 0.469 RESID 52 (I): -1.238 -0.258 0.941 1.349 0.045 0.337 RESID 53 (Q): -0.276 -0.015 0.271 -0.385 -0.657 0.395 RESID 54 (S): -0.839 0.083 0.113 -0.285 0.249 0.144 RESID 55 (L): -0.728 -0.187 0.992 0.682 1.250 0.311 RESID 56 (A): -0.410 -0.102 0.252 0.531 -0.274 0.610 RESID 57 (A): 1.839 0.047 0.290 0.650 -0.484 0.035 RESID 58 (Q): -3.359 -0.010 0.538 0.430 1.832 -0.437 RESID 59 (G): 0.960 ----- -0.013 1.082 ----- 0.266 RESID 60 (R): -1.755 0.137 0.271 0.893 1.543 -0.163 RESID 61 (T): -7.000 -0.250 -0.320 -0.003 -0.014 0.021 RESID 62 (S): -5.787 0.134 -0.216 0.279 -1.357 -1.115 RESID 63 (P): ----- -0.076 ----- 0.385 0.178 ----- RESID 64 (N): -1.110 -0.079 ----- 0.163 0.630 -0.065 RESID 65 (K): -0.227 -0.362 0.935 2.954 1.191 -0.131 RESID 66 (L): -1.611 -0.243 -0.277 0.921 -0.884 0.374 RESID 67 (Q): 3.479 -0.670 1.273 1.307 -0.073 0.674 RESID 68 (A): 2.927 -0.382 1.931 1.826 -0.101 -0.317 RESID 69 (L): 2.374 -0.398 1.186 2.488 -0.940 0.470 RESID 70 (N): -0.359 -0.030 0.117 1.130 0.988 0.547 RESID 71 (M): 1.227 0.517 0.530 -0.067 -1.728 0.067 RESID 72 (A): 2.777 0.179 -0.761 0.017 1.005 0.807 RESID 73 (F): -0.689 -0.084 0.489 0.773 0.159 0.221 RESID 74 (A): 0.512 -0.449 -0.127 0.938 0.827 0.401 RESID 75 (S): -0.990 -0.361 ----- 0.771 -0.323 0.311 RESID 76 (S): -0.187 -0.716 ----- 2.045 0.424 0.236 RESID 77 (M): 1.168 0.089 0.351 0.855 1.601 -0.549 RESID 78 (A): -2.834 -0.324 -0.976 -0.324 0.743 0.232 RESID 79 (E): -0.957 -0.010 0.231 0.521 0.630 0.069 RESID 80 (I): 1.076 -0.204 1.083 0.359 -0.091 0.519 RESID 81 (A): -2.440 -0.082 -2.072 0.060 0.382 0.255 RESID 82 (A): -4.535 -0.053 -2.433 -1.288 2.459 -0.616 RESID 83 (S): -3.239 -0.026 -0.545 -1.378 1.038 -0.072 RESID 84 (E): 3.658 -0.140 1.940 1.327 -4.954 -0.176 RESID 85 (E): 8.716 -0.280 2.215 1.230 -0.906 0.414 RESID 86 (G): 3.149 ----- 0.562 -1.147 ----- -0.061 RESID 87 (G): -2.351 ----- 0.546 -0.558 ----- -0.364 RESID 88 (G): 1.959 ----- 0.057 0.976 ----- 1.010 RESID 89 (S): -2.766 -0.156 -1.329 0.523 -2.412 0.773 RESID 90 (L): -0.426 -0.052 0.960 -0.034 -0.731 0.059 RESID 91 (S): 2.481 -0.010 1.078 -0.255 -0.364 0.041 RESID 92 (T): 3.868 -0.137 0.017 0.120 -0.292 0.494 RESID 93 (K): -1.472 -0.222 ----- 1.103 2.243 -0.034 RESID 94 (T): -3.588 -0.393 0.733 0.940 -0.289 0.520 RESID 95 (S): 0.479 0.168 0.939 0.173 -0.324 0.211 RESID 96 (S): 3.312 -0.239 ----- -0.110 -1.462 0.655 RESID 97 (I): -0.255 -0.011 -0.179 0.699 -0.237 0.485 RESID 98 (A): -0.560 -0.049 0.871 0.820 0.026 -0.031 RESID 99 (S): 1.160 -0.119 0.786 1.160 0.142 0.316 RESID 100 (A): -1.451 -0.691 ----- 0.776 0.205 1.056 RESID 101 (M): 1.475 0.081 ----- 1.365 1.121 0.276 RESID 102 (S): 2.725 -0.113 ----- 1.472 -0.379 0.520 RESID 103 (N): -0.917 -0.177 ----- 1.041 -0.111 0.273 RESID 104 (A): -0.217 0.254 2.130 0.582 0.148 0.299 RESID 105 (F): 2.443 -0.288 1.226 3.050 0.671 0.977 RESID 106 (L): 5.703 -0.352 0.303 2.274 0.404 0.798 RESID 107 (Q): -2.852 -0.250 -0.834 -0.267 0.204 0.669 RESID 108 (T): -5.274 0.139 -0.263 -1.250 1.357 -0.614 RESID 109 (T): -1.686 0.114 0.291 -1.012 0.091 0.821 RESID 110 (G): -0.751 ----- -0.673 0.513 ----- -0.310 RESID 111 (V): -0.111 -0.259 0.512 0.426 0.074 0.161 RESID 112 (V): 0.265 -0.842 -1.270 2.555 0.011 0.271 RESID 113 (N): ----- 0.199 ----- -3.113 -0.249 ----- RESID 114 (Q): 9.882 -0.168 0.730 1.359 -0.357 0.791 RESID 115 (P): ----- -0.032 ----- 1.444 -0.205 ----- RESID 116 (F): -0.913 0.051 -1.035 -0.341 0.347 -0.320 RESID 117 (I): 1.024 -0.259 0.643 0.941 -0.277 -0.062 RESID 118 (N): 2.714 -0.195 -0.654 0.439 -0.619 1.067 RESID 119 (E): 1.571 -0.237 0.675 1.002 -0.930 0.598 RESID 120 (I): -1.868 -0.230 0.101 -0.715 -1.430 0.721 RESID 121 (T): 0.932 -0.098 0.607 0.560 -0.219 0.675 RESID 122 (Q): 0.502 -0.011 0.676 0.265 0.044 -0.127 RESID 123 (L): 0.443 -0.136 -0.412 0.238 -0.707 0.311 RESID 124 (V): -1.958 -0.356 -0.979 1.163 0.340 -0.223 RESID 125 (S): -5.223 -0.054 -0.629 -0.028 -0.305 -0.641 RESID 126 (M): 2.355 -0.131 0.791 0.332 1.215 -0.102 RESID 127 (F): 0.981 0.312 0.613 -2.493 0.021 1.023 RESID 128 (A): 2.682 -0.193 0.245 0.350 0.712 0.721 RESID 129 (Q): -1.271 0.056 -0.893 -0.768 0.120 0.212 RESID 130 (A): 0.905 0.041 -0.277 0.476 -0.245 -0.132 RESID 131 (G): -1.024 ----- -0.861 0.257 ----- -0.221 RESID 132 (M): 2.969 -0.146 0.163 1.820 2.446 -0.175 RESID 133 (N): 0.283 0.183 -0.892 -0.742 1.383 0.480 RESID 134 (D): 0.052 -0.025 -0.561 -0.549 -0.881 0.478 RESID 135 (V): 2.771 0.520 0.730 -1.384 2.748 0.104 RESID 136 (S): 9.330 0.345 -0.554 -1.279 2.939 -0.123 DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 128 Average Difference: -0.146 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 144 Average Difference: 0.105 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 115 Average Difference: -0.229 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 134 Average Difference: -0.465 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 124 Average Difference: -0.022 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 128 Average Difference: -0.191 +/- 0.458 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 110.054 0.942 RESID 3 (G): CA 45.476 45.476 44.596 0.880 RESID 3 (G): H 8.591 8.591 8.557 0.034 RESID 4 (N): N 118.637 118.637 120.228 -1.591 RESID 4 (N): HA 4.728 4.728 4.810 -0.082 RESID 4 (N): CA 53.170 53.170 53.167 0.002 RESID 4 (N): CB 39.064 39.064 39.031 0.034 RESID 4 (N): H 8.318 8.318 7.835 0.483 RESID 5 (S): N 116.285 116.285 122.647 -6.362 RESID 5 (S): HA 4.352 4.352 4.757 -0.405 RESID 5 (S): CA 58.593 58.593 57.729 0.864 RESID 5 (S): CB 63.633 63.633 63.160 0.473 RESID 5 (S): H 8.280 8.280 8.610 -0.330 RESID 6 (H): N 119.777 119.777 122.107 -2.330 RESID 6 (H): HA 4.738 4.738 4.747 -0.009 RESID 6 (H): CA 55.344 55.344 55.232 0.112 RESID 6 (H): CB 29.328 29.328 31.714 -2.386 RESID 6 (H): H 8.460 8.460 8.241 0.219 RESID 7 (T): N 115.111 115.111 115.931 -0.820 RESID 7 (T): HA 4.217 4.217 4.245 -0.028 RESID 7 (T): C 173.970 173.970 173.973 -0.003 RESID 7 (T): CA 62.118 62.118 61.867 0.251 RESID 7 (T): CB 69.871 69.871 69.072 0.799 RESID 7 (T): H 8.202 8.202 8.356 -0.154 RESID 8 (T): N 113.695 113.695 116.406 -2.711 RESID 8 (T): HA 4.439 4.439 4.305 0.134 RESID 8 (T): C 172.664 172.664 172.380 0.284 RESID 8 (T): CA 58.847 58.847 59.055 -0.208 RESID 8 (T): CB 62.183 62.183 69.243 -7.060 RESID 8 (T): H 8.113 8.113 7.768 0.345 RESID 9 (P): HA 3.965 3.965 4.341 -0.376 RESID 9 (P): CA 63.436 63.436 64.430 -0.994 RESID 9 (P): CB 31.171 31.171 31.487 -0.316 RESID 10 (W): N 108.872 108.872 111.824 -2.952 RESID 10 (W): HA 4.589 4.589 4.977 -0.388 RESID 10 (W): C 175.817 175.817 175.870 -0.053 RESID 10 (W): CA 55.172 55.172 54.417 0.755 RESID 10 (W): CB 26.975 26.975 27.854 -0.878 RESID 10 (W): H 6.511 6.511 7.001 -0.490 RESID 11 (T): N 113.736 113.736 116.251 -2.515 RESID 11 (T): HA 3.899 3.899 4.163 -0.264 RESID 11 (T): C 173.970 173.970 173.698 0.272 RESID 11 (T): CA 65.731 65.731 64.280 1.451 RESID 11 (T): CB 69.609 69.609 69.159 0.450 RESID 11 (T): H 7.310 7.310 7.585 -0.275 RESID 12 (N): N 112.814 112.814 114.701 -1.887 RESID 12 (N): HA 4.672 4.672 5.010 -0.338 RESID 12 (N): C 172.889 172.889 173.275 -0.386 RESID 12 (N): CA 52.128 52.128 50.407 1.721 RESID 12 (N): CB 38.699 38.699 38.038 0.661 RESID 12 (N): H 7.234 7.234 7.434 -0.200 RESID 13 (P): HA 4.082 4.082 4.276 -0.194 RESID 13 (P): CA 65.642 65.642 66.276 -0.634 RESID 13 (P): CB 32.053 32.053 31.802 0.251 RESID 14 (G): N 107.424 107.424 106.975 0.449 RESID 14 (G): C 175.952 175.952 176.477 -0.525 RESID 14 (G): CA 47.190 47.190 47.032 0.158 RESID 14 (G): H 8.288 8.288 8.311 -0.023 RESID 15 (L): N 122.906 122.906 122.434 0.472 RESID 15 (L): HA 4.030 4.030 3.940 0.090 RESID 15 (L): C 178.564 178.564 179.225 -0.661 RESID 15 (L): CA 57.876 57.876 57.471 0.405 RESID 15 (L): CB 42.316 42.316 41.587 0.729 RESID 15 (L): H 7.956 7.956 8.975 -1.019 RESID 16 (A): N 122.949 122.949 122.521 0.428 RESID 16 (A): HA 4.105 4.105 4.040 0.065 RESID 16 (A): C 179.104 179.104 179.612 -0.508 RESID 16 (A): CA 55.980 55.980 55.099 0.881 RESID 16 (A): CB 19.135 19.135 18.597 0.538 RESID 16 (A): H 7.598 7.598 7.935 -0.337 RESID 17 (E): N 116.632 116.632 117.117 -0.485 RESID 17 (E): HA 3.820 3.820 3.948 -0.128 RESID 17 (E): C 177.993 177.993 178.781 -0.788 RESID 17 (E): CA 59.049 59.049 58.695 0.354 RESID 17 (E): CB 28.721 28.721 29.479 -0.758 RESID 17 (E): H 8.097 8.097 8.307 -0.210 RESID 18 (N): N 117.645 117.645 119.485 -1.840 RESID 18 (N): HA 4.427 4.427 4.440 -0.013 RESID 18 (N): C 178.347 178.347 177.546 0.801 RESID 18 (N): CA 56.094 56.094 55.721 0.373 RESID 18 (N): CB 38.124 38.124 38.057 0.067 RESID 18 (N): H 8.196 8.196 8.385 -0.189 RESID 19 (F): N 123.188 123.188 122.036 1.152 RESID 19 (F): HA 3.951 3.951 4.097 -0.146 RESID 19 (F): C 176.837 176.837 177.201 -0.364 RESID 19 (F): CA 61.897 61.897 62.041 -0.144 RESID 19 (F): CB 39.729 39.729 39.094 0.634 RESID 19 (F): H 8.868 8.868 8.497 0.371 RESID 20 (M): N 118.140 118.140 115.707 2.433 RESID 20 (M): HA 3.303 3.303 3.855 -0.552 RESID 20 (M): C 178.924 178.924 177.868 1.056 RESID 20 (M): CA 60.043 60.043 58.579 1.464 RESID 20 (M): CB 33.527 33.527 31.479 2.048 RESID 20 (M): H 7.644 7.644 7.562 0.082 RESID 21 (N): N 116.213 116.213 120.346 -4.133 RESID 21 (N): HA 4.453 4.453 4.481 -0.028 RESID 21 (N): C 178.249 178.249 177.895 0.354 RESID 21 (N): CA 55.949 55.949 56.711 -0.762 RESID 21 (N): CB 38.097 38.097 38.541 -0.444 RESID 21 (N): H 8.169 8.169 8.108 0.061 RESID 22 (S): N 117.086 117.086 116.355 0.731 RESID 22 (S): HA 4.152 4.152 4.173 -0.021 RESID 22 (S): C 178.143 178.143 176.049 2.094 RESID 22 (S): CA 62.154 62.154 61.759 0.395 RESID 22 (S): CB 62.709 62.709 62.961 -0.252 RESID 22 (S): H 8.650 8.650 8.392 0.258 RESID 23 (F): N 124.044 124.044 124.433 -0.389 RESID 23 (F): HA 3.868 3.868 4.161 -0.293 RESID 23 (F): C 175.652 175.652 176.847 -1.195 RESID 23 (F): CA 62.118 62.118 60.948 1.170 RESID 23 (F): CB 38.250 38.250 39.180 -0.930 RESID 23 (F): H 8.394 8.394 7.789 0.605 RESID 24 (M): N 117.794 117.794 116.216 1.578 RESID 24 (M): HA 4.177 4.177 3.790 0.387 RESID 24 (M): C 179.797 179.797 178.644 1.153 RESID 24 (M): CA 56.498 56.498 56.688 -0.190 RESID 24 (M): CB 31.903 31.903 30.958 0.945 RESID 24 (M): H 7.781 7.781 7.864 -0.083 RESID 25 (Q): N 119.477 119.477 118.154 1.323 RESID 25 (Q): HA 3.964 3.964 4.075 -0.111 RESID 25 (Q): C 179.870 179.870 178.076 1.794 RESID 25 (Q): CA 58.748 58.748 58.434 0.314 RESID 25 (Q): CB 28.384 28.384 28.220 0.164 RESID 25 (Q): H 8.233 8.233 7.629 0.604 RESID 26 (G): N 107.052 107.052 104.820 2.232 RESID 26 (G): C 176.387 176.387 176.298 0.089 RESID 26 (G): CA 46.673 46.673 45.445 1.228 RESID 26 (G): H 7.936 7.936 7.528 0.408 RESID 27 (L): N 122.471 122.471 122.975 -0.504 RESID 27 (L): HA 3.718 3.718 4.030 -0.312 RESID 27 (L): C 178.564 178.564 177.789 0.775 RESID 27 (L): CA 57.193 57.193 55.882 1.311 RESID 27 (L): CB 41.693 41.693 41.572 0.121 RESID 27 (L): H 8.157 8.157 7.680 0.477 RESID 28 (S): N 109.215 109.215 115.011 -5.796 RESID 28 (S): HA 4.064 4.064 4.317 -0.253 RESID 28 (S): C 174.421 174.421 174.997 -0.576 RESID 28 (S): CA 61.444 61.444 60.428 1.016 RESID 28 (S): CB 63.210 63.210 62.715 0.494 RESID 28 (S): H 7.469 7.469 8.003 -0.534 RESID 29 (S): N 114.308 114.308 115.769 -1.461 RESID 29 (S): HA 4.667 4.667 4.613 0.054 RESID 29 (S): C 173.970 173.970 173.477 0.493 RESID 29 (S): CA 57.914 57.914 58.127 -0.213 RESID 29 (S): CB 64.359 64.359 63.875 0.484 RESID 29 (S): H 7.383 7.383 7.493 -0.110 RESID 30 (M): N 122.604 122.604 122.291 0.313 RESID 30 (M): HA 4.882 4.882 4.960 -0.078 RESID 30 (M): C 174.195 174.195 175.382 -1.187 RESID 30 (M): CA 53.753 53.753 51.764 1.989 RESID 30 (M): CB 32.013 32.013 32.061 -0.048 RESID 30 (M): H 7.804 7.804 7.647 0.157 RESID 31 (P): HA 4.666 4.666 4.508 0.158 RESID 31 (P): CA 63.697 63.697 64.460 -0.763 RESID 31 (P): CB 32.953 32.953 32.148 0.805 RESID 32 (G): N 104.648 104.648 105.880 -1.232 RESID 32 (G): C 172.454 172.454 173.678 -1.224 RESID 32 (G): CA 45.421 45.421 45.095 0.326 RESID 32 (G): H 8.363 8.363 7.989 0.374 RESID 33 (F): N 116.917 116.917 119.272 -2.355 RESID 33 (F): HA 5.287 5.287 4.807 0.480 RESID 33 (F): C 176.387 176.387 174.529 1.858 RESID 33 (F): CA 56.902 56.902 57.398 -0.496 RESID 33 (F): CB 42.290 42.290 41.818 0.472 RESID 33 (F): H 8.118 8.118 7.485 0.633 RESID 34 (T): N 113.457 113.457 113.544 -0.087 RESID 34 (T): HA 4.494 4.494 4.636 -0.142 RESID 34 (T): C 175.066 175.066 175.564 -0.498 RESID 34 (T): CA 59.946 59.946 59.416 0.529 RESID 34 (T): CB 70.967 70.967 71.188 -0.221 RESID 34 (T): H 8.727 8.727 7.955 0.772 RESID 35 (A): N 122.737 122.737 123.058 -0.321 RESID 35 (A): HA 4.085 4.085 4.185 -0.100 RESID 35 (A): C 180.755 180.755 179.906 0.849 RESID 35 (A): CA 55.523 55.523 54.893 0.630 RESID 35 (A): CB 18.070 18.070 18.315 -0.245 RESID 35 (A): H 8.913 8.913 8.652 0.261 RESID 36 (S): N 113.331 113.331 113.175 0.156 RESID 36 (S): HA 4.244 4.244 4.223 0.021 RESID 36 (S): C 177.033 177.033 177.099 -0.066 RESID 36 (S): CA 61.453 61.453 61.516 -0.063 RESID 36 (S): CB 62.529 62.529 62.846 -0.317 RESID 36 (S): H 8.347 8.347 8.092 0.255 RESID 37 (Q): N 122.548 122.548 120.026 2.522 RESID 37 (Q): HA 4.059 4.059 4.229 -0.170 RESID 37 (Q): C 179.149 179.149 178.440 0.709 RESID 37 (Q): CA 58.967 58.967 57.781 1.186 RESID 37 (Q): CB 28.021 28.021 28.692 -0.671 RESID 37 (Q): H 7.500 7.500 7.605 -0.105 RESID 38 (L): N 117.948 117.948 117.890 0.058 RESID 38 (L): HA 3.892 3.892 4.231 -0.339 RESID 38 (L): C 179.675 179.675 178.174 1.501 RESID 38 (L): CA 57.959 57.959 56.045 1.914 RESID 38 (L): CB 41.493 41.493 40.893 0.600 RESID 38 (L): H 8.217 8.217 8.257 -0.040 RESID 39 (D): N 120.923 120.923 120.742 0.181 RESID 39 (D): HA 4.411 4.411 4.491 -0.080 RESID 39 (D): C 179.224 179.224 177.380 1.844 RESID 39 (D): CA 57.606 57.606 58.277 -0.671 RESID 39 (D): CB 41.828 41.828 41.313 0.515 RESID 39 (D): H 8.192 8.192 7.734 0.458 RESID 40 (D): N 123.608 123.608 120.242 3.366 RESID 40 (D): HA 4.217 4.217 4.476 -0.259 RESID 40 (D): C 179.600 179.600 178.465 1.135 RESID 40 (D): CA 58.640 58.640 56.963 1.677 RESID 40 (D): CB 39.312 39.312 41.362 -2.050 RESID 40 (D): H 8.366 8.366 7.656 0.710 RESID 41 (M): N 118.772 118.772 117.109 1.663 RESID 41 (M): HA 3.638 3.638 4.303 -0.665 RESID 41 (M): C 177.693 177.693 178.335 -0.642 RESID 41 (M): CA 60.513 60.513 59.358 1.155 RESID 41 (M): CB 34.320 34.320 32.359 1.961 RESID 41 (M): H 8.423 8.423 8.204 0.219 RESID 42 (S): N 115.040 115.040 116.159 -1.119 RESID 42 (S): HA 4.168 4.168 4.318 -0.150 RESID 42 (S): C 177.483 177.483 176.393 1.090 RESID 42 (S): CA 61.923 61.923 61.483 0.440 RESID 42 (S): CB 63.084 63.084 62.836 0.248 RESID 42 (S): H 8.901 8.901 8.655 0.246 RESID 43 (T): N 118.747 118.747 120.324 -1.577 RESID 43 (T): HA 3.914 3.914 4.059 -0.145 RESID 43 (T): C 177.258 177.258 176.557 0.701 RESID 43 (T): CA 67.017 67.017 66.614 0.403 RESID 43 (T): CB 69.500 69.500 68.715 0.785 RESID 43 (T): H 8.479 8.479 7.660 0.819 RESID 44 (I): N 121.898 121.898 122.333 -0.435 RESID 44 (I): HA 3.703 3.703 3.771 -0.068 RESID 44 (I): C 178.564 178.564 177.480 1.084 RESID 44 (I): CA 64.064 64.064 65.228 -1.164 RESID 44 (I): CB 36.209 36.209 37.479 -1.270 RESID 44 (I): H 7.807 7.807 7.614 0.193 RESID 45 (A): N 124.002 124.002 122.472 1.530 RESID 45 (A): HA 4.042 4.042 4.133 -0.091 RESID 45 (A): C 179.404 179.404 179.244 0.160 RESID 45 (A): CA 56.541 56.541 55.404 1.137 RESID 45 (A): CB 18.458 18.458 18.568 -0.110 RESID 45 (A): H 9.145 9.145 8.221 0.924 RESID 46 (Q): N 115.753 115.753 115.051 0.702 RESID 46 (Q): HA 4.023 4.023 4.182 -0.159 RESID 46 (Q): C 179.014 179.014 178.049 0.965 RESID 46 (Q): CA 58.953 58.953 57.910 1.044 RESID 46 (Q): CB 28.400 28.400 27.959 0.441 RESID 46 (Q): H 8.459 8.459 8.168 0.291 RESID 47 (S): N 116.041 116.041 117.735 -1.694 RESID 47 (S): HA 4.258 4.258 4.338 -0.080 RESID 47 (S): C 177.483 177.483 176.091 1.392 RESID 47 (S): CA 62.328 62.328 61.617 0.711 RESID 47 (S): CB 63.154 63.154 63.212 -0.057 RESID 47 (S): H 7.961 7.961 7.546 0.415 RESID 48 (M): N 122.349 122.349 120.583 1.766 RESID 48 (M): HA 4.376 4.376 4.258 0.118 RESID 48 (M): C 177.798 177.798 178.309 -0.511 RESID 48 (M): CA 58.198 58.198 57.815 0.384 RESID 48 (M): CB 32.102 32.102 32.013 0.089 RESID 48 (M): H 8.508 8.508 8.342 0.166 RESID 49 (V): N 122.061 122.061 115.283 6.778 RESID 49 (V): HA 3.442 3.442 3.683 -0.241 RESID 49 (V): C 177.910 177.910 177.545 0.365 RESID 49 (V): CA 67.923 67.923 66.253 1.670 RESID 49 (V): CB 31.759 31.759 30.619 1.140 RESID 49 (V): H 8.541 8.541 7.578 0.963 RESID 50 (Q): N 118.465 118.465 120.801 -2.336 RESID 50 (Q): HA 4.057 4.057 4.002 0.055 RESID 50 (Q): C 179.449 179.449 178.673 0.776 RESID 50 (Q): CA 59.025 59.025 59.540 -0.515 RESID 50 (Q): CB 28.007 28.007 28.396 -0.389 RESID 50 (Q): H 8.165 8.165 7.772 0.393 RESID 51 (S): N 117.659 117.659 116.812 0.847 RESID 51 (S): HA 3.854 3.854 4.218 -0.364 RESID 51 (S): C 176.374 176.374 176.747 -0.373 RESID 51 (S): CA 62.642 62.642 61.928 0.714 RESID 51 (S): CB 63.039 63.039 62.976 0.063 RESID 51 (S): H 8.199 8.199 7.648 0.551 RESID 52 (I): N 122.930 122.930 123.175 -0.245 RESID 52 (I): HA 3.380 3.380 3.585 -0.205 RESID 52 (I): C 178.684 178.684 177.781 0.903 RESID 52 (I): CA 66.315 66.315 65.576 0.739 RESID 52 (I): CB 37.548 37.548 37.684 -0.137 RESID 52 (I): H 8.068 8.068 8.067 0.001 RESID 53 (Q): N 118.774 118.774 118.961 -0.187 RESID 53 (Q): HA 3.913 3.913 3.981 -0.068 RESID 53 (Q): C 179.014 179.014 178.753 0.261 RESID 53 (Q): CA 59.168 59.168 59.262 -0.094 RESID 53 (Q): CB 28.017 28.017 28.528 -0.511 RESID 53 (Q): H 8.459 8.459 8.352 0.107 RESID 54 (S): N 115.452 115.452 117.187 -1.735 RESID 54 (S): HA 4.294 4.294 4.195 0.099 RESID 54 (S): C 176.822 176.822 176.632 0.190 RESID 54 (S): CA 61.276 61.276 62.328 -1.052 RESID 54 (S): CB 62.873 62.873 62.826 0.047 RESID 54 (S): H 8.330 8.330 8.158 0.172 RESID 55 (L): N 121.066 121.066 121.395 -0.329 RESID 55 (L): HA 3.981 3.981 4.019 -0.038 RESID 55 (L): C 179.434 179.434 178.506 0.928 RESID 55 (L): CA 57.976 57.976 57.861 0.115 RESID 55 (L): CB 42.606 42.606 41.527 1.079 RESID 55 (L): H 8.211 8.211 8.280 -0.069 RESID 56 (A): N 122.497 122.497 122.467 0.030 RESID 56 (A): HA 4.149 4.149 4.139 0.010 RESID 56 (A): C 180.530 180.530 180.160 0.370 RESID 56 (A): CA 55.069 55.069 54.620 0.449 RESID 56 (A): CB 17.962 17.962 18.229 -0.267 RESID 56 (A): H 8.902 8.902 8.053 0.849 RESID 57 (A): N 122.922 122.922 120.254 2.668 RESID 57 (A): HA 4.157 4.157 4.162 -0.005 RESID 57 (A): C 179.344 179.344 178.570 0.774 RESID 57 (A): CA 54.998 54.998 54.261 0.737 RESID 57 (A): CB 18.029 18.029 18.596 -0.567 RESID 57 (A): H 8.140 8.140 8.250 -0.110 RESID 58 (Q): N 113.359 113.359 115.795 -2.436 RESID 58 (Q): HA 4.362 4.362 4.452 -0.090 RESID 58 (Q): C 176.612 176.612 175.971 0.641 RESID 58 (Q): CA 55.598 55.598 54.606 0.992 RESID 58 (Q): CB 31.075 31.075 29.527 1.548 RESID 58 (Q): H 7.415 7.415 7.302 0.113 RESID 59 (G): N 109.012 109.012 107.788 1.224 RESID 59 (G): C 174.856 174.856 174.852 0.004 RESID 59 (G): CA 46.761 46.761 45.743 1.018 RESID 59 (G): H 7.979 7.979 7.611 0.368 RESID 60 (R): N 115.906 115.906 118.446 -2.540 RESID 60 (R): HA 4.602 4.602 4.517 0.085 RESID 60 (R): C 175.847 175.847 174.943 0.904 RESID 60 (R): CA 55.808 55.808 54.766 1.042 RESID 60 (R): CB 32.406 32.406 31.023 1.383 RESID 60 (R): H 8.126 8.126 8.376 -0.250 RESID 61 (T): N 107.985 107.985 112.038 -4.053 RESID 61 (T): HA 4.125 4.125 4.485 -0.360 RESID 61 (T): C 173.654 173.654 173.961 -0.307 RESID 61 (T): CA 62.194 62.194 61.073 1.121 RESID 61 (T): CB 69.512 69.512 69.697 -0.185 RESID 61 (T): H 7.663 7.663 7.720 -0.057 RESID 62 (S): N 113.733 113.733 119.029 -5.296 RESID 62 (S): HA 4.973 4.973 4.977 -0.004 RESID 62 (S): C 173.207 173.207 173.156 0.051 RESID 62 (S): CA 56.343 56.343 54.499 1.844 RESID 62 (S): CB 63.992 63.992 64.810 -0.818 RESID 62 (S): H 7.057 7.057 8.105 -1.048 RESID 63 (P): HA 4.702 4.702 4.780 -0.078 RESID 63 (P): CA 66.300 66.300 65.243 1.058 RESID 63 (P): CB 32.236 32.236 32.075 0.161 RESID 64 (N): N 114.886 114.886 117.982 -3.096 RESID 64 (N): HA 4.402 4.402 4.447 -0.045 RESID 64 (N): CA 56.251 56.251 56.395 -0.144 RESID 64 (N): CB 38.037 38.037 37.760 0.277 RESID 64 (N): H 8.642 8.642 8.754 -0.112 RESID 65 (K): N 119.774 119.774 121.022 -1.248 RESID 65 (K): HA 3.806 3.806 4.030 -0.224 RESID 65 (K): C 178.999 178.999 179.139 -0.140 RESID 65 (K): CA 60.878 60.878 59.343 1.535 RESID 65 (K): CB 33.237 33.237 32.450 0.787 RESID 65 (K): H 7.882 7.882 7.430 0.452 RESID 66 (L): N 117.686 117.686 119.667 -1.981 RESID 66 (L): HA 4.022 4.022 3.919 0.103 RESID 66 (L): C 178.928 178.928 178.894 0.034 RESID 66 (L): CA 57.917 57.917 57.690 0.227 RESID 66 (L): CB 41.533 41.533 41.620 -0.087 RESID 66 (L): H 8.666 8.666 8.178 0.488 RESID 67 (Q): N 124.469 124.469 118.832 5.637 RESID 67 (Q): HA 3.292 3.292 3.414 -0.122 RESID 67 (Q): C 178.789 178.789 178.049 0.740 RESID 67 (Q): CA 59.891 59.891 58.592 1.299 RESID 67 (Q): CB 28.159 28.159 28.054 0.105 RESID 67 (Q): H 8.997 8.997 8.011 0.986 RESID 68 (A): N 121.986 121.986 122.206 -0.220 RESID 68 (A): HA 3.810 3.810 4.002 -0.192 RESID 68 (A): C 180.320 180.320 179.640 0.680 RESID 68 (A): CA 55.503 55.503 54.860 0.643 RESID 68 (A): CB 18.212 18.212 18.182 0.030 RESID 68 (A): H 7.427 7.427 7.907 -0.480 RESID 69 (L): N 118.881 118.881 116.489 2.392 RESID 69 (L): HA 4.052 4.052 4.027 0.025 RESID 69 (L): C 178.864 178.864 178.855 0.009 RESID 69 (L): CA 57.747 57.747 56.946 0.801 RESID 69 (L): CB 41.894 41.894 41.193 0.701 RESID 69 (L): H 8.143 8.143 8.050 0.093 RESID 70 (N): N 119.848 119.848 118.795 1.053 RESID 70 (N): HA 4.391 4.391 4.468 -0.077 RESID 70 (N): C 177.483 177.483 177.289 0.194 RESID 70 (N): CA 57.784 57.784 56.296 1.488 RESID 70 (N): CB 39.472 39.472 38.602 0.869 RESID 70 (N): H 8.456 8.456 7.802 0.654 RESID 71 (M): N 118.843 118.843 118.927 -0.084 RESID 71 (M): HA 4.769 4.769 4.467 0.302 RESID 71 (M): C 178.279 178.279 178.516 -0.237 RESID 71 (M): CA 56.415 56.415 56.932 -0.517 RESID 71 (M): CB 29.788 29.788 31.576 -1.788 RESID 71 (M): H 7.757 7.757 7.605 0.152 RESID 72 (A): N 126.265 126.265 123.312 2.953 RESID 72 (A): HA 4.242 4.242 4.184 0.058 RESID 72 (A): C 179.059 179.059 179.264 -0.205 RESID 72 (A): CA 55.126 55.126 55.005 0.121 RESID 72 (A): CB 18.923 18.923 18.160 0.763 RESID 72 (A): H 8.559 8.559 8.696 -0.137 RESID 73 (F): N 118.887 118.887 120.222 -1.335 RESID 73 (F): HA 4.063 4.063 4.438 -0.375 RESID 73 (F): C 177.258 177.258 177.110 0.148 RESID 73 (F): CA 61.072 61.072 60.322 0.750 RESID 73 (F): CB 39.305 39.305 39.246 0.059 RESID 73 (F): H 8.337 8.337 7.638 0.699 RESID 74 (A): N 122.360 122.360 121.549 0.811 RESID 74 (A): HA 3.231 3.231 3.716 -0.485 RESID 74 (A): C 179.374 179.374 179.496 -0.122 RESID 74 (A): CA 55.816 55.816 55.110 0.706 RESID 74 (A): CB 18.881 18.881 18.357 0.524 RESID 74 (A): H 8.540 8.540 8.431 0.109 RESID 75 (S): N 112.265 112.265 114.102 -1.837 RESID 75 (S): HA 3.858 3.858 4.274 -0.416 RESID 75 (S): CA 62.251 62.251 61.792 0.459 RESID 75 (S): CB 62.874 62.874 63.043 -0.169 RESID 75 (S): H 8.859 8.859 8.566 0.293 RESID 76 (S): N 118.859 118.859 119.198 -0.339 RESID 76 (S): HA 3.964 3.964 4.224 -0.260 RESID 76 (S): CA 63.066 63.066 61.010 2.056 RESID 76 (S): CB 63.377 63.377 62.999 0.378 RESID 76 (S): H 8.065 8.065 7.542 0.523 RESID 77 (M): N 120.030 120.030 120.853 -0.823 RESID 77 (M): HA 4.234 4.234 4.196 0.038 RESID 77 (M): C 178.354 178.354 178.522 -0.168 RESID 77 (M): CA 57.167 57.167 56.802 0.365 RESID 77 (M): CB 32.728 32.728 30.956 1.772 RESID 77 (M): H 7.397 7.397 8.060 -0.663 RESID 78 (A): N 119.880 119.880 121.953 -2.073 RESID 78 (A): HA 3.903 3.903 4.095 -0.192 RESID 78 (A): C 178.354 178.354 179.512 -1.158 RESID 78 (A): CA 55.140 55.140 55.357 -0.217 RESID 78 (A): CB 19.101 19.101 17.975 1.126 RESID 78 (A): H 7.908 7.908 7.965 -0.057 RESID 79 (E): N 117.907 117.907 119.760 -1.853 RESID 79 (E): HA 3.939 3.939 3.578 0.361 RESID 79 (E): C 178.894 178.894 178.944 -0.050 RESID 79 (E): CA 59.700 59.700 59.356 0.344 RESID 79 (E): CB 29.647 29.647 29.331 0.316 RESID 79 (E): H 8.576 8.576 7.728 0.848 RESID 80 (I): N 121.918 121.918 118.922 2.996 RESID 80 (I): HA 3.602 3.602 3.694 -0.092 RESID 80 (I): C 179.014 179.014 178.156 0.858 RESID 80 (I): CA 65.131 65.131 64.887 0.244 RESID 80 (I): CB 37.625 37.625 37.845 -0.220 RESID 80 (I): H 8.065 8.065 8.028 0.037 RESID 81 (A): N 120.266 120.266 122.087 -1.821 RESID 81 (A): HA 4.148 4.148 4.040 0.108 RESID 81 (A): C 177.258 177.258 179.305 -2.047 RESID 81 (A): CA 55.140 55.140 54.769 0.371 RESID 81 (A): CB 19.155 19.155 18.613 0.542 RESID 81 (A): H 8.169 8.169 7.996 0.173 RESID 82 (A): N 114.813 114.813 121.617 -6.804 RESID 82 (A): HA 4.051 4.051 3.910 0.141 RESID 82 (A): C 177.693 177.693 179.451 -1.758 RESID 82 (A): CA 53.767 53.767 55.099 -1.332 RESID 82 (A): CB 20.999 20.999 18.268 2.731 RESID 82 (A): H 8.019 8.019 8.553 -0.534 RESID 83 (S): N 110.140 110.140 114.392 -4.252 RESID 83 (S): HA 4.415 4.415 4.268 0.147 RESID 83 (S): C 174.856 174.856 175.448 -0.592 RESID 83 (S): CA 59.772 59.772 60.200 -0.428 RESID 83 (S): CB 64.952 64.952 63.517 1.435 RESID 83 (S): H 7.823 7.823 7.674 0.149 RESID 84 (E): N 120.696 120.696 121.389 -0.693 RESID 84 (E): HA 4.501 4.501 4.203 0.298 RESID 84 (E): C 176.597 176.597 176.828 -0.231 RESID 84 (E): CA 56.596 56.596 57.225 -0.629 RESID 84 (E): CB 28.537 28.537 29.800 -1.263 RESID 84 (E): H 7.666 7.666 7.793 -0.127 RESID 85 (E): N 124.951 124.951 124.957 -0.006 RESID 85 (E): HA 4.262 4.262 4.100 0.162 RESID 85 (E): C 177.258 177.258 177.682 -0.424 RESID 85 (E): CA 56.845 56.845 57.581 -0.736 RESID 85 (E): CB 30.803 30.803 30.541 0.262 RESID 85 (E): H 8.735 8.735 8.641 0.094 RESID 86 (G): N 110.356 110.356 110.634 -0.278 RESID 86 (G): C 174.856 174.856 175.462 -0.606 RESID 86 (G): CA 44.390 44.390 46.357 -1.967 RESID 86 (G): H 8.609 8.609 8.246 0.363 RESID 87 (G): N 107.569 107.569 113.056 -5.487 RESID 87 (G): C 174.436 174.436 174.273 0.163 RESID 87 (G): CA 44.260 44.260 44.578 -0.318 RESID 87 (G): H 7.931 7.931 8.334 -0.403 RESID 88 (G): N 109.889 109.889 107.826 2.063 RESID 88 (G): C 173.325 173.325 172.751 0.574 RESID 88 (G): CA 45.166 45.166 43.736 1.430 RESID 88 (G): H 8.650 8.650 7.692 0.958 RESID 89 (S): N 114.731 114.731 113.781 0.950 RESID 89 (S): HA 4.411 4.411 4.704 -0.293 RESID 89 (S): C 175.066 175.066 175.945 -0.879 RESID 89 (S): CA 57.363 57.363 56.004 1.359 RESID 89 (S): CB 62.483 62.483 65.664 -3.181 RESID 89 (S): H 8.640 8.640 8.213 0.427 RESID 90 (L): N 123.210 123.210 122.136 1.074 RESID 90 (L): HA 3.975 3.975 4.216 -0.241 RESID 90 (L): C 179.434 179.434 177.334 2.100 RESID 90 (L): CA 58.343 58.343 57.081 1.262 RESID 90 (L): CB 41.364 41.364 41.671 -0.307 RESID 90 (L): H 8.976 8.976 8.668 0.308 RESID 91 (S): N 115.789 115.789 112.120 3.669 RESID 91 (S): HA 4.149 4.149 4.417 -0.268 RESID 91 (S): C 177.325 177.325 175.874 1.451 RESID 91 (S): CA 61.794 61.794 60.627 1.167 RESID 91 (S): CB 62.276 62.276 63.007 -0.731 RESID 91 (S): H 8.612 8.612 8.233 0.379 RESID 92 (T): N 122.677 122.677 120.208 2.469 RESID 92 (T): HA 3.919 3.919 3.965 -0.046 RESID 92 (T): C 176.162 176.162 176.787 -0.625 RESID 92 (T): CA 66.719 66.719 66.797 -0.078 RESID 92 (T): CB 68.236 68.236 68.616 -0.380 RESID 92 (T): H 7.871 7.871 8.103 -0.232 RESID 93 (K): N 119.820 119.820 119.565 0.255 RESID 93 (K): HA 3.569 3.569 4.150 -0.581 RESID 93 (K): CA 60.652 60.652 59.195 1.457 RESID 93 (K): CB 33.728 33.728 31.750 1.978 RESID 93 (K): H 8.263 8.263 7.629 0.634 RESID 94 (T): N 113.759 113.759 116.750 -2.991 RESID 94 (T): HA 3.692 3.692 4.125 -0.433 RESID 94 (T): C 177.033 177.033 176.368 0.665 RESID 94 (T): CA 68.122 68.122 67.615 0.507 RESID 94 (T): CB 68.342 68.342 68.264 0.078 RESID 94 (T): H 8.448 8.448 8.158 0.290 RESID 95 (S): N 117.547 117.547 116.449 1.098 RESID 95 (S): HA 4.262 4.262 4.208 0.054 RESID 95 (S): C 177.828 177.828 176.646 1.182 RESID 95 (S): CA 61.758 61.758 61.267 0.491 RESID 95 (S): CB 62.667 62.667 62.910 -0.243 RESID 95 (S): H 8.173 8.173 8.335 -0.162 RESID 96 (S): N 121.366 121.366 118.387 2.979 RESID 96 (S): HA 4.035 4.035 4.285 -0.250 RESID 96 (S): CA 62.467 62.467 62.452 0.015 RESID 96 (S): CB 61.755 61.755 63.038 -1.283 RESID 96 (S): H 8.830 8.830 8.071 0.759 RESID 97 (I): N 121.943 121.943 121.933 0.010 RESID 97 (I): HA 3.809 3.809 3.859 -0.050 RESID 97 (I): C 177.693 177.693 177.860 -0.167 RESID 97 (I): CA 66.042 66.042 65.367 0.675 RESID 97 (I): CB 37.536 37.536 37.834 -0.298 RESID 97 (I): H 8.380 8.380 7.755 0.625 RESID 98 (A): N 122.507 122.507 122.713 -0.206 RESID 98 (A): HA 4.040 4.040 4.042 -0.002 RESID 98 (A): C 180.740 180.740 179.551 1.189 RESID 98 (A): CA 56.388 56.388 55.495 0.893 RESID 98 (A): CB 18.154 18.154 18.095 0.059 RESID 98 (A): H 8.624 8.624 8.019 0.605 RESID 99 (S): N 115.850 115.850 113.939 1.911 RESID 99 (S): HA 4.325 4.325 4.377 -0.052 RESID 99 (S): C 177.168 177.168 176.538 0.630 RESID 99 (S): CA 61.867 61.867 60.789 1.078 RESID 99 (S): CB 63.200 63.200 63.184 0.016 RESID 99 (S): H 8.667 8.667 8.374 0.293 RESID 100 (A): N 124.410 124.410 124.047 0.363 RESID 100 (A): HA 4.142 4.142 4.124 0.018 RESID 100 (A): CA 55.388 55.388 54.633 0.755 RESID 100 (A): CB 18.627 18.627 18.423 0.204 RESID 100 (A): H 8.744 8.744 7.590 1.154 RESID 101 (M): N 119.346 119.346 118.872 0.474 RESID 101 (M): HA 4.368 4.368 4.309 0.059 RESID 101 (M): CA 59.163 59.163 57.427 1.736 RESID 101 (M): CB 33.233 33.233 32.351 0.882 RESID 101 (M): H 9.152 9.152 8.603 0.549 RESID 102 (S): N 117.124 117.124 115.016 2.108 RESID 102 (S): HA 4.382 4.382 4.444 -0.062 RESID 102 (S): CA 63.424 63.424 61.668 1.756 RESID 102 (S): CB 62.639 62.639 62.880 -0.242 RESID 102 (S): H 8.766 8.766 8.268 0.498 RESID 103 (N): N 118.601 118.601 120.719 -2.118 RESID 103 (N): HA 4.466 4.466 4.458 0.008 RESID 103 (N): CA 56.639 56.639 55.940 0.699 RESID 103 (N): CB 38.307 38.307 38.497 -0.190 RESID 103 (N): H 8.298 8.298 7.782 0.516 RESID 104 (A): N 122.821 122.821 121.643 1.178 RESID 104 (A): HA 4.239 4.239 3.893 0.346 RESID 104 (A): C 181.701 181.701 179.665 2.036 RESID 104 (A): CA 55.272 55.272 54.596 0.676 RESID 104 (A): CB 18.174 18.174 17.679 0.495 RESID 104 (A): H 7.969 7.969 7.599 0.370 RESID 105 (F): N 119.585 119.585 117.170 2.415 RESID 105 (F): HA 4.208 4.208 4.531 -0.323 RESID 105 (F): C 179.224 179.224 177.930 1.294 RESID 105 (F): CA 64.122 64.122 61.317 2.805 RESID 105 (F): CB 39.567 39.567 39.014 0.553 RESID 105 (F): H 8.647 8.647 7.689 0.958 RESID 106 (L): N 121.925 121.925 118.115 3.810 RESID 106 (L): HA 3.699 3.699 4.072 -0.373 RESID 106 (L): C 179.074 179.074 179.193 -0.119 RESID 106 (L): CA 59.055 59.055 57.523 1.532 RESID 106 (L): CB 41.462 41.462 41.381 0.081 RESID 106 (L): H 8.450 8.450 7.329 1.121 RESID 107 (Q): N 115.214 115.214 117.659 -2.445 RESID 107 (Q): HA 4.102 4.102 4.308 -0.206 RESID 107 (Q): C 176.822 176.822 177.715 -0.893 RESID 107 (Q): CA 57.586 57.586 57.587 -0.001 RESID 107 (Q): CB 29.279 29.279 28.644 0.635 RESID 107 (Q): H 8.444 8.444 7.767 0.677 RESID 108 (T): N 109.014 109.014 112.763 -3.749 RESID 108 (T): HA 4.369 4.369 4.239 0.130 RESID 108 (T): C 175.952 175.952 175.895 0.057 RESID 108 (T): CA 63.658 63.658 64.824 -1.166 RESID 108 (T): CB 70.179 70.179 69.062 1.117 RESID 108 (T): H 7.631 7.631 8.043 -0.412 RESID 109 (T): N 110.844 110.844 112.907 -2.063 RESID 109 (T): HA 4.477 4.477 4.499 -0.022 RESID 109 (T): C 176.162 176.162 175.103 1.059 RESID 109 (T): CA 61.728 61.728 61.736 -0.007 RESID 109 (T): CB 70.659 70.659 70.618 0.040 RESID 109 (T): H 8.623 8.623 7.799 0.824 RESID 110 (G): N 109.549 109.549 109.063 0.486 RESID 110 (G): C 172.889 172.889 173.095 -0.206 RESID 110 (G): CA 45.543 45.543 45.111 0.432 RESID 110 (G): H 8.113 8.113 8.439 -0.326 RESID 111 (V): N 118.903 118.903 119.886 -0.983 RESID 111 (V): HA 4.256 4.256 4.521 -0.265 RESID 111 (V): C 174.421 174.421 174.498 -0.077 RESID 111 (V): CA 60.761 60.761 60.139 0.622 RESID 111 (V): CB 35.510 35.510 35.133 0.377 RESID 111 (V): H 7.724 7.724 7.638 0.086 RESID 112 (V): N 124.398 124.398 124.004 0.394 RESID 112 (V): HA 3.233 3.233 4.062 -0.829 RESID 112 (V): C 174.646 174.646 174.749 -0.103 RESID 112 (V): CA 63.735 63.735 60.846 2.889 RESID 112 (V): CB 32.806 32.806 32.970 -0.164 RESID 112 (V): H 8.627 8.627 8.282 0.345 RESID 113 (N): HA 4.569 4.569 4.606 -0.037 RESID 113 (N): CA 51.207 51.207 52.075 -0.868 RESID 113 (N): CB 38.381 38.381 38.956 -0.575 RESID 114 (Q): N 125.364 125.364 127.199 -1.835 RESID 114 (Q): HA 3.940 3.940 4.263 -0.323 RESID 114 (Q): C 174.811 174.811 175.342 -0.531 RESID 114 (Q): CA 59.636 59.636 61.148 -1.512 RESID 114 (Q): CB 26.092 26.092 27.549 -1.457 RESID 114 (Q): H 8.731 8.731 8.756 -0.025 RESID 115 (P): HA 4.268 4.268 4.136 0.132 RESID 115 (P): CA 66.661 66.661 65.995 0.666 RESID 115 (P): CB 31.197 31.197 31.332 -0.135 RESID 116 (F): N 118.102 118.102 118.352 -0.250 RESID 116 (F): HA 4.261 4.261 4.215 0.046 RESID 116 (F): C 176.597 176.597 177.525 -0.928 RESID 116 (F): CA 61.290 61.290 61.581 -0.291 RESID 116 (F): CB 39.580 39.580 39.343 0.237 RESID 116 (F): H 7.712 7.712 8.779 -1.067 RESID 117 (I): N 118.950 118.950 117.523 1.427 RESID 117 (I): HA 3.654 3.654 3.863 -0.209 RESID 117 (I): C 178.789 178.789 178.187 0.602 RESID 117 (I): CA 64.640 64.640 63.959 0.681 RESID 117 (I): CB 36.514 36.514 36.788 -0.274 RESID 117 (I): H 7.747 7.747 7.600 0.147 RESID 118 (N): N 119.204 119.204 116.991 2.213 RESID 118 (N): HA 4.367 4.367 4.547 -0.180 RESID 118 (N): C 177.033 177.033 177.563 -0.530 RESID 118 (N): CA 55.781 55.781 56.212 -0.431 RESID 118 (N): CB 37.485 37.485 38.846 -1.361 RESID 118 (N): H 8.847 8.847 7.788 1.059 RESID 119 (E): N 120.684 120.684 120.328 0.356 RESID 119 (E): HA 3.965 3.965 4.066 -0.101 RESID 119 (E): C 178.564 178.564 178.331 0.233 RESID 119 (E): CA 59.114 59.114 58.706 0.408 RESID 119 (E): CB 28.518 28.518 29.493 -0.975 RESID 119 (E): H 8.081 8.081 7.458 0.623 RESID 120 (I): N 118.037 118.037 119.238 -1.201 RESID 120 (I): HA 3.572 3.572 3.695 -0.123 RESID 120 (I): C 178.279 178.279 178.090 0.189 RESID 120 (I): CA 63.098 63.098 63.931 -0.833 RESID 120 (I): CB 35.252 35.252 36.604 -1.352 RESID 120 (I): H 7.948 7.948 7.357 0.591 RESID 121 (T): N 113.671 113.671 112.528 1.143 RESID 121 (T): HA 3.804 3.804 3.971 -0.167 RESID 121 (T): C 177.258 177.258 176.642 0.616 RESID 121 (T): CA 66.771 66.771 66.178 0.593 RESID 121 (T): CB 68.293 68.293 68.495 -0.202 RESID 121 (T): H 8.345 8.345 7.568 0.777 RESID 122 (Q): N 121.849 121.849 120.380 1.469 RESID 122 (Q): HA 3.999 3.999 4.054 -0.055 RESID 122 (Q): C 179.014 179.014 177.552 1.462 RESID 122 (Q): CA 58.766 58.766 58.286 0.480 RESID 122 (Q): CB 28.432 28.432 28.390 0.042 RESID 122 (Q): H 7.589 7.589 7.803 -0.214 RESID 123 (L): N 120.855 120.855 117.919 2.936 RESID 123 (L): HA 3.418 3.418 3.919 -0.501 RESID 123 (L): C 178.354 178.354 178.610 -0.256 RESID 123 (L): CA 57.816 57.816 57.440 0.376 RESID 123 (L): CB 40.851 40.851 42.101 -1.250 RESID 123 (L): H 8.081 8.081 7.240 0.841 RESID 124 (V): N 115.864 115.864 119.614 -3.750 RESID 124 (V): HA 3.350 3.350 3.811 -0.461 RESID 124 (V): C 177.453 177.453 178.426 -0.973 RESID 124 (V): CA 67.473 67.473 66.192 1.281 RESID 124 (V): CB 31.606 31.606 31.492 0.114 RESID 124 (V): H 7.574 7.574 7.730 -0.156 RESID 125 (S): N 110.334 110.334 112.941 -2.607 RESID 125 (S): HA 4.054 4.054 4.270 -0.216 RESID 125 (S): C 175.937 175.937 175.067 0.870 RESID 125 (S): CA 61.763 61.763 60.728 1.035 RESID 125 (S): CB 62.864 62.864 63.284 -0.420 RESID 125 (S): H 6.950 6.950 8.025 -1.075 RESID 126 (M): N 121.750 121.750 117.011 4.739 RESID 126 (M): HA 3.951 3.951 4.499 -0.548 RESID 126 (M): C 179.254 179.254 177.542 1.712 RESID 126 (M): CA 59.246 59.246 57.950 1.296 RESID 126 (M): CB 33.265 33.265 33.185 0.079 RESID 126 (M): H 8.113 8.113 7.391 0.723 RESID 127 (F): N 118.909 118.909 119.682 -0.773 RESID 127 (F): HA 4.643 4.643 4.307 0.336 RESID 127 (F): C 178.128 178.128 177.449 0.679 RESID 127 (F): CA 56.759 56.759 60.417 -3.658 RESID 127 (F): CB 37.061 37.061 37.708 -0.647 RESID 127 (F): H 8.791 8.791 7.793 0.998 RESID 128 (A): N 122.620 122.620 122.262 0.358 RESID 128 (A): HA 4.176 4.176 4.041 0.135 RESID 128 (A): C 178.789 178.789 179.225 -0.436 RESID 128 (A): CA 54.665 54.665 55.066 -0.401 RESID 128 (A): CB 19.165 19.165 18.241 0.924 RESID 128 (A): H 8.235 8.235 7.636 0.599 RESID 129 (Q): N 116.507 116.507 117.391 -0.884 RESID 129 (Q): HA 4.225 4.225 4.177 0.048 RESID 129 (Q): C 177.258 177.258 177.565 -0.307 RESID 129 (Q): CA 57.018 57.018 57.806 -0.787 RESID 129 (Q): CB 29.125 29.125 28.581 0.544 RESID 129 (Q): H 7.715 7.715 8.027 -0.312 RESID 130 (A): N 122.020 122.020 121.048 0.972 RESID 130 (A): HA 4.220 4.220 4.271 -0.051 RESID 130 (A): C 178.564 178.564 178.686 -0.122 RESID 130 (A): CA 53.806 53.806 52.957 0.849 RESID 130 (A): CB 18.960 18.960 19.321 -0.361 RESID 130 (A): H 7.775 7.775 7.445 0.330 RESID 131 (G): N 106.006 106.006 107.269 -1.263 RESID 131 (G): C 173.970 173.970 175.119 -1.149 RESID 131 (G): CA 46.113 46.113 45.986 0.127 RESID 131 (G): H 8.110 8.110 8.192 -0.082 RESID 132 (M): N 118.637 118.637 115.681 2.956 RESID 132 (M): HA 4.401 4.401 4.423 -0.022 RESID 132 (M): C 175.952 175.952 175.963 -0.011 RESID 132 (M): CA 56.375 56.375 55.623 0.752 RESID 132 (M): CB 32.939 32.939 30.665 2.274 RESID 132 (M): H 7.945 7.945 8.370 -0.425 RESID 133 (N): N 117.955 117.955 115.824 2.131 RESID 133 (N): HA 4.771 4.771 4.599 0.172 RESID 133 (N): C 174.646 174.646 175.775 -1.129 RESID 133 (N): CA 53.488 53.488 53.924 -0.436 RESID 133 (N): CB 39.376 39.376 38.077 1.300 RESID 133 (N): H 8.283 8.283 7.776 0.507 RESID 134 (D): N 120.891 120.891 121.455 -0.564 RESID 134 (D): HA 4.619 4.619 4.603 0.016 RESID 134 (D): C 176.162 176.162 176.988 -0.826 RESID 134 (D): CA 54.401 54.401 55.249 -0.848 RESID 134 (D): CB 41.173 41.173 41.987 -0.814 RESID 134 (D): H 8.192 8.192 7.689 0.503 RESID 135 (V): N 119.737 119.737 115.329 4.408 RESID 135 (V): HA 4.180 4.180 3.629 0.551 RESID 135 (V): C 176.162 176.162 175.007 1.155 RESID 135 (V): CA 62.146 62.146 63.720 -1.574 RESID 135 (V): CB 32.730 32.730 29.865 2.865 RESID 135 (V): H 8.056 8.056 7.937 0.119 RESID 136 (S): N 119.689 119.689 111.247 8.442 RESID 136 (S): HA 4.427 4.427 4.072 0.355 RESID 136 (S): C 173.325 173.325 174.496 -1.171 RESID 136 (S): CA 58.351 58.351 59.651 -1.300 RESID 136 (S): CB 64.031 64.031 61.187 2.844 RESID 136 (S): H 8.355 8.355 8.712 -0.357 N HA C CA CB H RESID 4 (N): -1.591 -0.082 ----- 0.002 0.034 0.483 RESID 5 (S): -6.362 -0.405 ----- 0.864 0.473 -0.330 RESID 6 (H): -2.330 -0.009 ----- 0.112 -2.386 0.219 RESID 7 (T): -0.820 -0.028 -0.003 0.251 0.799 -0.154 RESID 8 (T): -2.711 0.134 0.284 -0.208 -7.060 0.345 RESID 9 (P): ----- -0.376 ----- -0.994 -0.316 ----- RESID 10 (W): -2.952 -0.388 -0.053 0.755 -0.878 -0.490 RESID 11 (T): -2.515 -0.264 0.272 1.451 0.450 -0.275 RESID 12 (N): -1.887 -0.338 -0.386 1.721 0.661 -0.200 RESID 13 (P): ----- -0.194 ----- -0.634 0.251 ----- RESID 14 (G): 0.449 ----- -0.525 0.158 ----- -0.023 RESID 15 (L): 0.472 0.090 -0.661 0.405 0.729 -1.019 RESID 16 (A): 0.428 0.065 -0.508 0.881 0.538 -0.337 RESID 17 (E): -0.485 -0.128 -0.788 0.354 -0.758 -0.210 RESID 18 (N): -1.840 -0.013 0.801 0.373 0.067 -0.189 RESID 19 (F): 1.152 -0.146 -0.364 -0.144 0.634 0.371 RESID 20 (M): 2.433 -0.552 1.056 1.464 2.048 0.082 RESID 21 (N): -4.133 -0.028 0.354 -0.762 -0.444 0.061 RESID 22 (S): 0.731 -0.021 2.094 0.395 -0.252 0.258 RESID 23 (F): -0.389 -0.293 -1.195 1.170 -0.930 0.605 RESID 24 (M): 1.578 0.387 1.153 -0.190 0.945 -0.083 RESID 25 (Q): 1.323 -0.111 1.794 0.314 0.164 0.604 RESID 26 (G): 2.232 ----- 0.089 1.228 ----- 0.408 RESID 27 (L): -0.504 -0.312 0.775 1.311 0.121 0.477 RESID 28 (S): -5.796 -0.253 -0.576 1.016 0.494 -0.534 RESID 29 (S): -1.461 0.054 0.493 -0.213 0.484 -0.110 RESID 30 (M): 0.313 -0.078 -1.187 1.989 -0.048 0.157 RESID 31 (P): ----- 0.158 ----- -0.763 0.805 ----- RESID 32 (G): -1.232 ----- -1.224 0.326 ----- 0.374 RESID 33 (F): -2.355 0.480 1.858 -0.496 0.472 0.633 RESID 34 (T): -0.087 -0.142 -0.498 0.529 -0.221 0.772 RESID 35 (A): -0.321 -0.100 0.849 0.630 -0.245 0.261 RESID 36 (S): 0.156 0.021 -0.066 -0.063 -0.317 0.255 RESID 37 (Q): 2.522 -0.170 0.709 1.186 -0.671 -0.105 RESID 38 (L): 0.058 -0.339 1.501 1.914 0.600 -0.040 RESID 39 (D): 0.181 -0.080 1.844 -0.671 0.515 0.458 RESID 40 (D): 3.366 -0.259 1.135 1.677 -2.050 0.710 RESID 41 (M): 1.663 -0.665 -0.642 1.155 1.961 0.219 RESID 42 (S): -1.119 -0.150 1.090 0.440 0.248 0.246 RESID 43 (T): -1.577 -0.145 0.701 0.403 0.785 0.819 RESID 44 (I): -0.435 -0.068 1.084 -1.164 -1.270 0.193 RESID 45 (A): 1.530 -0.091 0.160 1.137 -0.110 0.924 RESID 46 (Q): 0.702 -0.159 0.965 1.044 0.441 0.291 RESID 47 (S): -1.694 -0.080 1.392 0.711 -0.057 0.415 RESID 48 (M): 1.766 0.118 -0.511 0.384 0.089 0.166 RESID 49 (V): 6.778 -0.241 0.365 1.670 1.140 0.963 RESID 50 (Q): -2.336 0.055 0.776 -0.515 -0.389 0.393 RESID 51 (S): 0.847 -0.364 -0.373 0.714 0.063 0.551 RESID 52 (I): -0.245 -0.205 0.903 0.739 -0.137 0.001 RESID 53 (Q): -0.187 -0.068 0.261 -0.094 -0.511 0.107 RESID 54 (S): -1.735 0.099 0.190 -1.052 0.047 0.172 RESID 55 (L): -0.329 -0.038 0.928 0.115 1.079 -0.069 RESID 56 (A): 0.030 0.010 0.370 0.449 -0.267 0.849 RESID 57 (A): 2.668 -0.005 0.774 0.737 -0.567 -0.110 RESID 58 (Q): -2.436 -0.090 0.641 0.992 1.548 0.113 RESID 59 (G): 1.224 ----- 0.004 1.018 ----- 0.368 RESID 60 (R): -2.540 0.085 0.904 1.042 1.383 -0.250 RESID 61 (T): -4.053 -0.360 -0.307 1.121 -0.185 -0.057 RESID 62 (S): -5.296 -0.004 0.051 1.844 -0.818 -1.048 RESID 63 (P): ----- -0.078 ----- 1.058 0.161 ----- RESID 64 (N): -3.096 -0.045 ----- -0.144 0.277 -0.112 RESID 65 (K): -1.248 -0.224 -0.140 1.535 0.787 0.452 RESID 66 (L): -1.981 0.103 0.034 0.227 -0.087 0.488 RESID 67 (Q): 5.637 -0.122 0.740 1.299 0.105 0.986 RESID 68 (A): -0.220 -0.192 0.680 0.643 0.030 -0.480 RESID 69 (L): 2.392 0.025 0.009 0.801 0.701 0.093 RESID 70 (N): 1.053 -0.077 0.194 1.488 0.869 0.654 RESID 71 (M): -0.084 0.302 -0.237 -0.517 -1.788 0.152 RESID 72 (A): 2.953 0.058 -0.205 0.121 0.763 -0.137 RESID 73 (F): -1.335 -0.375 0.148 0.750 0.059 0.699 RESID 74 (A): 0.811 -0.485 -0.122 0.706 0.524 0.109 RESID 75 (S): -1.837 -0.416 ----- 0.459 -0.169 0.293 RESID 76 (S): -0.339 -0.260 ----- 2.056 0.378 0.523 RESID 77 (M): -0.823 0.038 -0.168 0.365 1.772 -0.663 RESID 78 (A): -2.073 -0.192 -1.158 -0.217 1.126 -0.057 RESID 79 (E): -1.853 0.361 -0.050 0.344 0.316 0.848 RESID 80 (I): 2.996 -0.092 0.858 0.244 -0.220 0.037 RESID 81 (A): -1.821 0.108 -2.047 0.371 0.542 0.173 RESID 82 (A): -6.804 0.141 -1.758 -1.332 2.731 -0.534 RESID 83 (S): -4.252 0.147 -0.592 -0.428 1.435 0.149 RESID 84 (E): -0.693 0.298 -0.231 -0.629 -1.263 -0.127 RESID 85 (E): -0.006 0.162 -0.424 -0.736 0.262 0.094 RESID 86 (G): -0.278 ----- -0.606 -1.967 ----- 0.363 RESID 87 (G): -5.487 ----- 0.163 -0.318 ----- -0.403 RESID 88 (G): 2.063 ----- 0.574 1.430 ----- 0.958 RESID 89 (S): 0.950 -0.293 -0.879 1.359 -3.181 0.427 RESID 90 (L): 1.074 -0.241 2.100 1.262 -0.307 0.308 RESID 91 (S): 3.669 -0.268 1.451 1.167 -0.731 0.379 RESID 92 (T): 2.469 -0.046 -0.625 -0.078 -0.380 -0.232 RESID 93 (K): 0.255 -0.581 ----- 1.457 1.978 0.634 RESID 94 (T): -2.991 -0.433 0.665 0.507 0.078 0.290 RESID 95 (S): 1.098 0.054 1.182 0.491 -0.243 -0.162 RESID 96 (S): 2.979 -0.250 ----- 0.015 -1.283 0.759 RESID 97 (I): 0.010 -0.050 -0.167 0.675 -0.298 0.625 RESID 98 (A): -0.206 -0.002 1.189 0.893 0.059 0.605 RESID 99 (S): 1.911 -0.052 0.630 1.078 0.016 0.293 RESID 100 (A): 0.363 0.018 ----- 0.755 0.204 1.154 RESID 101 (M): 0.474 0.059 ----- 1.736 0.882 0.549 RESID 102 (S): 2.108 -0.062 ----- 1.756 -0.242 0.498 RESID 103 (N): -2.118 0.008 ----- 0.699 -0.190 0.516 RESID 104 (A): 1.178 0.346 2.036 0.676 0.495 0.370 RESID 105 (F): 2.415 -0.323 1.294 2.805 0.553 0.958 RESID 106 (L): 3.810 -0.373 -0.119 1.532 0.081 1.121 RESID 107 (Q): -2.445 -0.206 -0.893 -0.001 0.635 0.677 RESID 108 (T): -3.749 0.130 0.057 -1.166 1.117 -0.412 RESID 109 (T): -2.063 -0.022 1.059 -0.007 0.040 0.824 RESID 110 (G): 0.486 ----- -0.206 0.432 ----- -0.326 RESID 111 (V): -0.983 -0.265 -0.077 0.622 0.377 0.086 RESID 112 (V): 0.394 -0.829 -0.103 2.889 -0.164 0.345 RESID 113 (N): ----- -0.037 ----- -0.868 -0.575 ----- RESID 114 (Q): -1.835 -0.323 -0.531 -1.512 -1.457 -0.025 RESID 115 (P): ----- 0.132 ----- 0.666 -0.135 ----- RESID 116 (F): -0.250 0.046 -0.928 -0.291 0.237 -1.067 RESID 117 (I): 1.427 -0.209 0.602 0.681 -0.274 0.147 RESID 118 (N): 2.213 -0.180 -0.530 -0.431 -1.361 1.059 RESID 119 (E): 0.356 -0.101 0.233 0.408 -0.975 0.623 RESID 120 (I): -1.201 -0.123 0.189 -0.833 -1.352 0.591 RESID 121 (T): 1.143 -0.167 0.616 0.593 -0.202 0.777 RESID 122 (Q): 1.469 -0.055 1.462 0.480 0.042 -0.214 RESID 123 (L): 2.936 -0.501 -0.256 0.376 -1.250 0.841 RESID 124 (V): -3.750 -0.461 -0.973 1.281 0.114 -0.156 RESID 125 (S): -2.607 -0.216 0.870 1.035 -0.420 -1.075 RESID 126 (M): 4.739 -0.548 1.712 1.296 0.079 0.723 RESID 127 (F): -0.773 0.336 0.679 -3.658 -0.647 0.998 RESID 128 (A): 0.358 0.135 -0.436 -0.401 0.924 0.599 RESID 129 (Q): -0.884 0.048 -0.307 -0.787 0.544 -0.312 RESID 130 (A): 0.972 -0.051 -0.122 0.849 -0.361 0.330 RESID 131 (G): -1.263 ----- -1.149 0.127 ----- -0.082 RESID 132 (M): 2.956 -0.022 -0.011 0.752 2.274 -0.425 RESID 133 (N): 2.131 0.172 -1.129 -0.436 1.300 0.507 RESID 134 (D): -0.564 0.016 -0.826 -0.848 -0.814 0.503 RESID 135 (V): 4.408 0.551 1.155 -1.574 2.865 0.119 RESID 136 (S): 8.442 0.355 -1.171 -1.300 2.844 -0.357 DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 128 Average Difference: 0.102 +/- 2.471 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 144 Average Difference: 0.074 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 115 Average Difference: -0.193 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 134 Average Difference: -0.417 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 124 Average Difference: -0.076 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 128 Average Difference: -0.216 +/- 0.468 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 111.401 -0.405 RESID 3 (G): CA 45.476 45.476 44.624 0.852 RESID 3 (G): H 8.591 8.591 8.559 0.032 RESID 4 (N): N 118.637 118.637 123.586 -4.949 RESID 4 (N): HA 4.728 4.728 4.781 -0.053 RESID 4 (N): CA 53.170 53.170 52.629 0.541 RESID 4 (N): CB 39.064 39.064 38.837 0.227 RESID 4 (N): H 8.318 8.318 8.800 -0.482 RESID 5 (S): N 116.285 116.285 117.299 -1.014 RESID 5 (S): HA 4.352 4.352 4.422 -0.070 RESID 5 (S): CA 58.593 58.593 58.559 0.034 RESID 5 (S): CB 63.633 63.633 63.066 0.567 RESID 5 (S): H 8.280 8.280 8.664 -0.384 RESID 6 (H): N 119.777 119.777 125.031 -5.254 RESID 6 (H): HA 4.738 4.738 4.742 -0.004 RESID 6 (H): CA 55.344 55.344 56.319 -0.975 RESID 6 (H): CB 29.328 29.328 30.788 -1.460 RESID 6 (H): H 8.460 8.460 8.557 -0.097 RESID 7 (T): N 115.111 115.111 111.743 3.368 RESID 7 (T): HA 4.217 4.217 4.408 -0.191 RESID 7 (T): C 173.970 173.970 172.566 1.404 RESID 7 (T): CA 62.118 62.118 61.529 0.589 RESID 7 (T): CB 69.871 69.871 69.141 0.730 RESID 7 (T): H 8.202 8.202 7.947 0.255 RESID 8 (T): N 113.695 113.695 114.895 -1.200 RESID 8 (T): HA 4.439 4.439 4.419 0.020 RESID 8 (T): C 172.664 172.664 172.788 -0.124 RESID 8 (T): CA 58.847 58.847 58.923 -0.076 RESID 8 (T): CB 62.183 62.183 69.222 -7.039 RESID 8 (T): H 8.113 8.113 7.793 0.320 RESID 9 (P): HA 3.965 3.965 4.301 -0.336 RESID 9 (P): CA 63.436 63.436 64.313 -0.877 RESID 9 (P): CB 31.171 31.171 31.728 -0.557 RESID 10 (W): N 108.872 108.872 112.721 -3.849 RESID 10 (W): HA 4.589 4.589 4.975 -0.386 RESID 10 (W): C 175.817 175.817 175.855 -0.038 RESID 10 (W): CA 55.172 55.172 54.693 0.479 RESID 10 (W): CB 26.975 26.975 27.807 -0.832 RESID 10 (W): H 6.511 6.511 6.994 -0.483 RESID 11 (T): N 113.736 113.736 115.814 -2.078 RESID 11 (T): HA 3.899 3.899 4.217 -0.318 RESID 11 (T): C 173.970 173.970 174.023 -0.053 RESID 11 (T): CA 65.731 65.731 63.867 1.864 RESID 11 (T): CB 69.609 69.609 68.467 1.142 RESID 11 (T): H 7.310 7.310 7.257 0.053 RESID 12 (N): N 112.814 112.814 118.747 -5.933 RESID 12 (N): HA 4.672 4.672 5.231 -0.559 RESID 12 (N): C 172.889 172.889 173.538 -0.649 RESID 12 (N): CA 52.128 52.128 50.682 1.446 RESID 12 (N): CB 38.699 38.699 40.021 -1.322 RESID 12 (N): H 7.234 7.234 7.615 -0.381 RESID 13 (P): HA 4.082 4.082 4.254 -0.172 RESID 13 (P): CA 65.642 65.642 65.917 -0.275 RESID 13 (P): CB 32.053 32.053 31.940 0.113 RESID 14 (G): N 107.424 107.424 104.279 3.145 RESID 14 (G): C 175.952 175.952 176.390 -0.438 RESID 14 (G): CA 47.190 47.190 46.879 0.311 RESID 14 (G): H 8.288 8.288 8.764 -0.476 RESID 15 (L): N 122.906 122.906 122.544 0.362 RESID 15 (L): HA 4.030 4.030 4.138 -0.108 RESID 15 (L): C 178.564 178.564 178.438 0.126 RESID 15 (L): CA 57.876 57.876 56.785 1.091 RESID 15 (L): CB 42.316 42.316 41.849 0.467 RESID 15 (L): H 7.956 7.956 7.529 0.427 RESID 16 (A): N 122.949 122.949 122.533 0.416 RESID 16 (A): HA 4.105 4.105 3.992 0.113 RESID 16 (A): C 179.104 179.104 179.579 -0.475 RESID 16 (A): CA 55.980 55.980 55.407 0.573 RESID 16 (A): CB 19.135 19.135 18.466 0.669 RESID 16 (A): H 7.598 7.598 8.313 -0.715 RESID 17 (E): N 116.632 116.632 116.313 0.319 RESID 17 (E): HA 3.820 3.820 3.956 -0.136 RESID 17 (E): C 177.993 177.993 178.312 -0.319 RESID 17 (E): CA 59.049 59.049 58.598 0.451 RESID 17 (E): CB 28.721 28.721 29.363 -0.642 RESID 17 (E): H 8.097 8.097 8.573 -0.476 RESID 18 (N): N 117.645 117.645 119.111 -1.466 RESID 18 (N): HA 4.427 4.427 4.457 -0.030 RESID 18 (N): C 178.347 178.347 177.193 1.154 RESID 18 (N): CA 56.094 56.094 55.656 0.438 RESID 18 (N): CB 38.124 38.124 38.369 -0.245 RESID 18 (N): H 8.196 8.196 7.487 0.710 RESID 19 (F): N 123.188 123.188 121.275 1.913 RESID 19 (F): HA 3.951 3.951 4.092 -0.141 RESID 19 (F): C 176.837 176.837 177.047 -0.210 RESID 19 (F): CA 61.897 61.897 61.487 0.410 RESID 19 (F): CB 39.729 39.729 38.950 0.779 RESID 19 (F): H 8.868 8.868 8.393 0.475 RESID 20 (M): N 118.140 118.140 115.420 2.720 RESID 20 (M): HA 3.303 3.303 3.461 -0.158 RESID 20 (M): C 178.924 178.924 177.817 1.107 RESID 20 (M): CA 60.043 60.043 57.557 2.486 RESID 20 (M): CB 33.527 33.527 31.060 2.467 RESID 20 (M): H 7.644 7.644 7.701 -0.057 RESID 21 (N): N 116.213 116.213 117.863 -1.650 RESID 21 (N): HA 4.453 4.453 4.546 -0.093 RESID 21 (N): C 178.249 178.249 177.858 0.391 RESID 21 (N): CA 55.949 55.949 55.779 0.170 RESID 21 (N): CB 38.097 38.097 37.759 0.338 RESID 21 (N): H 8.169 8.169 7.778 0.391 RESID 22 (S): N 117.086 117.086 117.173 -0.087 RESID 22 (S): HA 4.152 4.152 4.314 -0.162 RESID 22 (S): C 178.143 178.143 176.167 1.976 RESID 22 (S): CA 62.154 62.154 61.366 0.788 RESID 22 (S): CB 62.709 62.709 62.645 0.063 RESID 22 (S): H 8.650 8.650 8.617 0.033 RESID 23 (F): N 124.044 124.044 124.194 -0.150 RESID 23 (F): HA 3.868 3.868 4.276 -0.408 RESID 23 (F): C 175.652 175.652 176.854 -1.202 RESID 23 (F): CA 62.118 62.118 60.580 1.538 RESID 23 (F): CB 38.250 38.250 39.316 -1.065 RESID 23 (F): H 8.394 8.394 7.624 0.770 RESID 24 (M): N 117.794 117.794 117.822 -0.028 RESID 24 (M): HA 4.177 4.177 3.826 0.351 RESID 24 (M): C 179.797 179.797 178.522 1.275 RESID 24 (M): CA 56.498 56.498 57.015 -0.517 RESID 24 (M): CB 31.903 31.903 31.220 0.683 RESID 24 (M): H 7.781 7.781 8.127 -0.346 RESID 25 (Q): N 119.477 119.477 118.324 1.153 RESID 25 (Q): HA 3.964 3.964 4.087 -0.123 RESID 25 (Q): C 179.870 179.870 177.757 2.113 RESID 25 (Q): CA 58.748 58.748 58.423 0.325 RESID 25 (Q): CB 28.384 28.384 27.967 0.417 RESID 25 (Q): H 8.233 8.233 8.309 -0.076 RESID 26 (G): N 107.052 107.052 107.524 -0.472 RESID 26 (G): C 176.387 176.387 175.762 0.625 RESID 26 (G): CA 46.673 46.673 45.066 1.607 RESID 26 (G): H 7.936 7.936 7.591 0.345 RESID 27 (L): N 122.471 122.471 123.904 -1.433 RESID 27 (L): HA 3.718 3.718 3.885 -0.167 RESID 27 (L): C 178.564 178.564 178.527 0.037 RESID 27 (L): CA 57.193 57.193 56.505 0.688 RESID 27 (L): CB 41.693 41.693 41.398 0.295 RESID 27 (L): H 8.157 8.157 8.216 -0.059 RESID 28 (S): N 109.215 109.215 112.782 -3.567 RESID 28 (S): HA 4.064 4.064 4.229 -0.165 RESID 28 (S): C 174.421 174.421 175.386 -0.965 RESID 28 (S): CA 61.444 61.444 60.301 1.143 RESID 28 (S): CB 63.210 63.210 63.105 0.105 RESID 28 (S): H 7.469 7.469 7.998 -0.529 RESID 29 (S): N 114.308 114.308 114.901 -0.593 RESID 29 (S): HA 4.667 4.667 4.508 0.159 RESID 29 (S): C 173.970 173.970 174.132 -0.162 RESID 29 (S): CA 57.914 57.914 58.337 -0.423 RESID 29 (S): CB 64.359 64.359 63.711 0.648 RESID 29 (S): H 7.383 7.383 7.579 -0.196 RESID 30 (M): N 122.604 122.604 121.780 0.824 RESID 30 (M): HA 4.882 4.882 4.928 -0.046 RESID 30 (M): C 174.195 174.195 175.271 -1.076 RESID 30 (M): CA 53.753 53.753 51.617 2.136 RESID 30 (M): CB 32.013 32.013 31.947 0.066 RESID 30 (M): H 7.804 7.804 7.681 0.123 RESID 31 (P): HA 4.666 4.666 4.476 0.190 RESID 31 (P): CA 63.697 63.697 64.626 -0.929 RESID 31 (P): CB 32.953 32.953 31.988 0.965 RESID 32 (G): N 104.648 104.648 107.033 -2.385 RESID 32 (G): C 172.454 172.454 173.175 -0.721 RESID 32 (G): CA 45.421 45.421 45.934 -0.513 RESID 32 (G): H 8.363 8.363 7.952 0.411 RESID 33 (F): N 116.917 116.917 119.543 -2.626 RESID 33 (F): HA 5.287 5.287 4.786 0.501 RESID 33 (F): C 176.387 176.387 174.938 1.449 RESID 33 (F): CA 56.902 56.902 57.194 -0.292 RESID 33 (F): CB 42.290 42.290 41.153 1.137 RESID 33 (F): H 8.118 8.118 7.509 0.609 RESID 34 (T): N 113.457 113.457 114.180 -0.723 RESID 34 (T): HA 4.494 4.494 4.680 -0.186 RESID 34 (T): C 175.066 175.066 175.696 -0.630 RESID 34 (T): CA 59.946 59.946 59.395 0.550 RESID 34 (T): CB 70.967 70.967 71.114 -0.147 RESID 34 (T): H 8.727 8.727 8.114 0.613 RESID 35 (A): N 122.737 122.737 124.066 -1.329 RESID 35 (A): HA 4.085 4.085 4.041 0.044 RESID 35 (A): C 180.755 180.755 179.758 0.997 RESID 35 (A): CA 55.523 55.523 55.213 0.310 RESID 35 (A): CB 18.070 18.070 18.051 0.019 RESID 35 (A): H 8.913 8.913 8.617 0.296 RESID 36 (S): N 113.331 113.331 112.754 0.577 RESID 36 (S): HA 4.244 4.244 4.165 0.079 RESID 36 (S): C 177.033 177.033 177.031 0.002 RESID 36 (S): CA 61.453 61.453 60.829 0.624 RESID 36 (S): CB 62.529 62.529 62.681 -0.152 RESID 36 (S): H 8.347 8.347 8.231 0.116 RESID 37 (Q): N 122.548 122.548 121.174 1.374 RESID 37 (Q): HA 4.059 4.059 4.216 -0.157 RESID 37 (Q): C 179.149 179.149 178.667 0.482 RESID 37 (Q): CA 58.967 58.967 57.798 1.169 RESID 37 (Q): CB 28.021 28.021 28.799 -0.778 RESID 37 (Q): H 7.500 7.500 7.602 -0.102 RESID 38 (L): N 117.948 117.948 119.557 -1.609 RESID 38 (L): HA 3.892 3.892 3.991 -0.099 RESID 38 (L): C 179.675 179.675 179.283 0.392 RESID 38 (L): CA 57.959 57.959 57.975 -0.016 RESID 38 (L): CB 41.493 41.493 41.449 0.044 RESID 38 (L): H 8.217 8.217 8.826 -0.609 RESID 39 (D): N 120.923 120.923 118.877 2.046 RESID 39 (D): HA 4.411 4.411 4.246 0.165 RESID 39 (D): C 179.224 179.224 177.667 1.557 RESID 39 (D): CA 57.606 57.606 57.889 -0.283 RESID 39 (D): CB 41.828 41.828 40.842 0.986 RESID 39 (D): H 8.192 8.192 8.175 0.017 RESID 40 (D): N 123.608 123.608 118.287 5.321 RESID 40 (D): HA 4.217 4.217 4.525 -0.308 RESID 40 (D): C 179.600 179.600 178.773 0.827 RESID 40 (D): CA 58.640 58.640 56.131 2.509 RESID 40 (D): CB 39.312 39.312 41.500 -2.188 RESID 40 (D): H 8.366 8.366 7.666 0.700 RESID 41 (M): N 118.772 118.772 118.259 0.513 RESID 41 (M): HA 3.638 3.638 4.353 -0.715 RESID 41 (M): C 177.693 177.693 177.867 -0.174 RESID 41 (M): CA 60.513 60.513 58.777 1.736 RESID 41 (M): CB 34.320 34.320 32.286 2.034 RESID 41 (M): H 8.423 8.423 7.782 0.641 RESID 42 (S): N 115.040 115.040 116.409 -1.369 RESID 42 (S): HA 4.168 4.168 4.255 -0.087 RESID 42 (S): C 177.483 177.483 176.302 1.181 RESID 42 (S): CA 61.923 61.923 62.227 -0.304 RESID 42 (S): CB 63.084 63.084 62.709 0.375 RESID 42 (S): H 8.901 8.901 8.424 0.477 RESID 43 (T): N 118.747 118.747 119.294 -0.547 RESID 43 (T): HA 3.914 3.914 4.055 -0.141 RESID 43 (T): C 177.258 177.258 176.247 1.011 RESID 43 (T): CA 67.017 67.017 66.279 0.738 RESID 43 (T): CB 69.500 69.500 68.601 0.899 RESID 43 (T): H 8.479 8.479 7.586 0.893 RESID 44 (I): N 121.898 121.898 121.174 0.724 RESID 44 (I): HA 3.703 3.703 3.859 -0.156 RESID 44 (I): C 178.564 178.564 177.306 1.258 RESID 44 (I): CA 64.064 64.064 64.396 -0.332 RESID 44 (I): CB 36.209 36.209 37.388 -1.179 RESID 44 (I): H 7.807 7.807 7.624 0.183 RESID 45 (A): N 124.002 124.002 123.270 0.732 RESID 45 (A): HA 4.042 4.042 4.204 -0.162 RESID 45 (A): C 179.404 179.404 179.306 0.098 RESID 45 (A): CA 56.541 56.541 55.551 0.990 RESID 45 (A): CB 18.458 18.458 18.456 0.003 RESID 45 (A): H 9.145 9.145 7.740 1.405 RESID 46 (Q): N 115.753 115.753 116.022 -0.269 RESID 46 (Q): HA 4.023 4.023 4.018 0.005 RESID 46 (Q): C 179.014 179.014 178.076 0.938 RESID 46 (Q): CA 58.953 58.953 58.172 0.781 RESID 46 (Q): CB 28.400 28.400 28.352 0.048 RESID 46 (Q): H 8.459 8.459 8.299 0.160 RESID 47 (S): N 116.041 116.041 117.304 -1.263 RESID 47 (S): HA 4.258 4.258 4.249 0.009 RESID 47 (S): C 177.483 177.483 176.609 0.874 RESID 47 (S): CA 62.328 62.328 61.437 0.891 RESID 47 (S): CB 63.154 63.154 63.135 0.020 RESID 47 (S): H 7.961 7.961 7.716 0.245 RESID 48 (M): N 122.349 122.349 120.457 1.892 RESID 48 (M): HA 4.376 4.376 4.235 0.141 RESID 48 (M): C 177.798 177.798 178.491 -0.693 RESID 48 (M): CA 58.198 58.198 58.151 0.047 RESID 48 (M): CB 32.102 32.102 31.907 0.195 RESID 48 (M): H 8.508 8.508 8.450 0.058 RESID 49 (V): N 122.061 122.061 116.596 5.465 RESID 49 (V): HA 3.442 3.442 3.669 -0.227 RESID 49 (V): C 177.910 177.910 177.698 0.212 RESID 49 (V): CA 67.923 67.923 66.481 1.442 RESID 49 (V): CB 31.759 31.759 30.721 1.038 RESID 49 (V): H 8.541 8.541 7.566 0.975 RESID 50 (Q): N 118.465 118.465 120.227 -1.762 RESID 50 (Q): HA 4.057 4.057 4.025 0.032 RESID 50 (Q): C 179.449 179.449 178.647 0.802 RESID 50 (Q): CA 59.025 59.025 59.120 -0.095 RESID 50 (Q): CB 28.007 28.007 28.337 -0.330 RESID 50 (Q): H 8.165 8.165 8.121 0.044 RESID 51 (S): N 117.659 117.659 117.739 -0.080 RESID 51 (S): HA 3.854 3.854 4.195 -0.341 RESID 51 (S): C 176.374 176.374 176.554 -0.180 RESID 51 (S): CA 62.642 62.642 62.787 -0.145 RESID 51 (S): CB 63.039 63.039 62.820 0.219 RESID 51 (S): H 8.199 8.199 8.272 -0.073 RESID 52 (I): N 122.930 122.930 122.748 0.182 RESID 52 (I): HA 3.380 3.380 3.564 -0.184 RESID 52 (I): C 178.684 178.684 177.865 0.819 RESID 52 (I): CA 66.315 66.315 65.520 0.795 RESID 52 (I): CB 37.548 37.548 37.719 -0.171 RESID 52 (I): H 8.068 8.068 8.359 -0.291 RESID 53 (Q): N 118.774 118.774 118.875 -0.101 RESID 53 (Q): HA 3.913 3.913 3.931 -0.018 RESID 53 (Q): C 179.014 179.014 178.775 0.239 RESID 53 (Q): CA 59.168 59.168 59.487 -0.319 RESID 53 (Q): CB 28.017 28.017 28.613 -0.595 RESID 53 (Q): H 8.459 8.459 8.578 -0.119 RESID 54 (S): N 115.452 115.452 116.988 -1.536 RESID 54 (S): HA 4.294 4.294 4.202 0.092 RESID 54 (S): C 176.822 176.822 176.597 0.225 RESID 54 (S): CA 61.276 61.276 62.395 -1.119 RESID 54 (S): CB 62.873 62.873 62.916 -0.043 RESID 54 (S): H 8.330 8.330 7.914 0.416 RESID 55 (L): N 121.066 121.066 121.702 -0.636 RESID 55 (L): HA 3.981 3.981 3.987 -0.006 RESID 55 (L): C 179.434 179.434 178.406 1.028 RESID 55 (L): CA 57.976 57.976 58.028 -0.052 RESID 55 (L): CB 42.606 42.606 41.456 1.150 RESID 55 (L): H 8.211 8.211 8.429 -0.218 RESID 56 (A): N 122.497 122.497 121.927 0.570 RESID 56 (A): HA 4.149 4.149 4.220 -0.071 RESID 56 (A): C 180.530 180.530 179.650 0.880 RESID 56 (A): CA 55.069 55.069 54.456 0.613 RESID 56 (A): CB 17.962 17.962 18.403 -0.441 RESID 56 (A): H 8.902 8.902 7.996 0.906 RESID 57 (A): N 122.922 122.922 120.565 2.357 RESID 57 (A): HA 4.157 4.157 4.069 0.088 RESID 57 (A): C 179.344 179.344 179.734 -0.390 RESID 57 (A): CA 54.998 54.998 54.351 0.647 RESID 57 (A): CB 18.029 18.029 18.521 -0.492 RESID 57 (A): H 8.140 8.140 7.834 0.306 RESID 58 (Q): N 113.359 113.359 116.556 -3.197 RESID 58 (Q): HA 4.362 4.362 4.237 0.125 RESID 58 (Q): C 176.612 176.612 176.797 -0.185 RESID 58 (Q): CA 55.598 55.598 56.227 -0.630 RESID 58 (Q): CB 31.075 31.075 29.415 1.660 RESID 58 (Q): H 7.415 7.415 7.948 -0.533 RESID 59 (G): N 109.012 109.012 106.688 2.324 RESID 59 (G): C 174.856 174.856 174.444 0.412 RESID 59 (G): CA 46.761 46.761 45.245 1.516 RESID 59 (G): H 7.979 7.979 7.659 0.320 RESID 60 (R): N 115.906 115.906 117.624 -1.718 RESID 60 (R): HA 4.602 4.602 4.620 -0.018 RESID 60 (R): C 175.847 175.847 175.331 0.516 RESID 60 (R): CA 55.808 55.808 54.558 1.250 RESID 60 (R): CB 32.406 32.406 30.990 1.416 RESID 60 (R): H 8.126 8.126 8.350 -0.224 RESID 61 (T): N 107.985 107.985 113.552 -5.567 RESID 61 (T): HA 4.125 4.125 4.468 -0.343 RESID 61 (T): C 173.654 173.654 173.781 -0.127 RESID 61 (T): CA 62.194 62.194 61.276 0.918 RESID 61 (T): CB 69.512 69.512 69.953 -0.441 RESID 61 (T): H 7.663 7.663 7.747 -0.084 RESID 62 (S): N 113.733 113.733 115.855 -2.122 RESID 62 (S): HA 4.973 4.973 4.778 0.195 RESID 62 (S): C 173.207 173.207 173.284 -0.077 RESID 62 (S): CA 56.343 56.343 56.354 -0.011 RESID 62 (S): CB 63.992 63.992 65.044 -1.052 RESID 62 (S): H 7.057 7.057 7.731 -0.674 RESID 63 (P): HA 4.702 4.702 4.752 -0.050 RESID 63 (P): CA 66.300 66.300 65.780 0.520 RESID 63 (P): CB 32.236 32.236 32.226 0.010 RESID 64 (N): N 114.886 114.886 115.990 -1.104 RESID 64 (N): HA 4.402 4.402 4.681 -0.279 RESID 64 (N): CA 56.251 56.251 55.858 0.393 RESID 64 (N): CB 38.037 38.037 37.846 0.191 RESID 64 (N): H 8.642 8.642 8.591 0.051 RESID 65 (K): N 119.774 119.774 120.943 -1.169 RESID 65 (K): HA 3.806 3.806 4.150 -0.344 RESID 65 (K): C 178.999 178.999 177.328 1.671 RESID 65 (K): CA 60.878 60.878 58.532 2.346 RESID 65 (K): CB 33.237 33.237 32.035 1.202 RESID 65 (K): H 7.882 7.882 7.864 0.018 RESID 66 (L): N 117.686 117.686 118.763 -1.077 RESID 66 (L): HA 4.022 4.022 4.124 -0.102 RESID 66 (L): C 178.928 178.928 179.309 -0.381 RESID 66 (L): CA 57.917 57.917 57.357 0.560 RESID 66 (L): CB 41.533 41.533 42.168 -0.635 RESID 66 (L): H 8.666 8.666 8.160 0.506 RESID 67 (Q): N 124.469 124.469 120.284 4.185 RESID 67 (Q): HA 3.292 3.292 3.650 -0.358 RESID 67 (Q): C 178.789 178.789 177.855 0.934 RESID 67 (Q): CA 59.891 59.891 58.576 1.315 RESID 67 (Q): CB 28.159 28.159 28.247 -0.088 RESID 67 (Q): H 8.997 8.997 8.109 0.888 RESID 68 (A): N 121.986 121.986 120.194 1.792 RESID 68 (A): HA 3.810 3.810 4.237 -0.427 RESID 68 (A): C 180.320 180.320 177.955 2.365 RESID 68 (A): CA 55.503 55.503 53.509 1.994 RESID 68 (A): CB 18.212 18.212 18.318 -0.106 RESID 68 (A): H 7.427 7.427 7.693 -0.266 RESID 69 (L): N 118.881 118.881 117.107 1.774 RESID 69 (L): HA 4.052 4.052 4.523 -0.471 RESID 69 (L): C 178.864 178.864 177.054 1.810 RESID 69 (L): CA 57.747 57.747 54.319 3.429 RESID 69 (L): CB 41.894 41.894 42.200 -0.306 RESID 69 (L): H 8.143 8.143 7.334 0.809 RESID 70 (N): N 119.848 119.848 120.640 -0.792 RESID 70 (N): HA 4.391 4.391 4.548 -0.157 RESID 70 (N): C 177.483 177.483 176.937 0.546 RESID 70 (N): CA 57.784 57.784 56.744 1.040 RESID 70 (N): CB 39.472 39.472 39.009 0.463 RESID 70 (N): H 8.456 8.456 8.029 0.427 RESID 71 (M): N 118.843 118.843 117.900 0.943 RESID 71 (M): HA 4.769 4.769 4.474 0.295 RESID 71 (M): C 178.279 178.279 177.836 0.443 RESID 71 (M): CA 56.415 56.415 56.527 -0.112 RESID 71 (M): CB 29.788 29.788 31.510 -1.722 RESID 71 (M): H 7.757 7.757 8.313 -0.556 RESID 72 (A): N 126.265 126.265 122.720 3.545 RESID 72 (A): HA 4.242 4.242 3.994 0.248 RESID 72 (A): C 179.059 179.059 179.150 -0.091 RESID 72 (A): CA 55.126 55.126 55.488 -0.362 RESID 72 (A): CB 18.923 18.923 18.217 0.706 RESID 72 (A): H 8.559 8.559 8.386 0.173 RESID 73 (F): N 118.887 118.887 119.857 -0.970 RESID 73 (F): HA 4.063 4.063 4.582 -0.519 RESID 73 (F): C 177.258 177.258 177.209 0.049 RESID 73 (F): CA 61.072 61.072 59.642 1.430 RESID 73 (F): CB 39.305 39.305 39.168 0.137 RESID 73 (F): H 8.337 8.337 7.438 0.899 RESID 74 (A): N 122.360 122.360 122.110 0.250 RESID 74 (A): HA 3.231 3.231 3.674 -0.443 RESID 74 (A): C 179.374 179.374 179.426 -0.052 RESID 74 (A): CA 55.816 55.816 54.842 0.974 RESID 74 (A): CB 18.881 18.881 18.239 0.642 RESID 74 (A): H 8.540 8.540 8.161 0.379 RESID 75 (S): N 112.265 112.265 113.926 -1.661 RESID 75 (S): HA 3.858 3.858 4.223 -0.365 RESID 75 (S): CA 62.251 62.251 62.398 -0.147 RESID 75 (S): CB 62.874 62.874 63.420 -0.546 RESID 75 (S): H 8.859 8.859 8.498 0.361 RESID 76 (S): N 118.859 118.859 119.055 -0.196 RESID 76 (S): HA 3.964 3.964 4.692 -0.728 RESID 76 (S): CA 63.066 63.066 61.044 2.022 RESID 76 (S): CB 63.377 63.377 63.090 0.287 RESID 76 (S): H 8.065 8.065 7.591 0.474 RESID 77 (M): N 120.030 120.030 119.941 0.089 RESID 77 (M): HA 4.234 4.234 4.334 -0.100 RESID 77 (M): C 178.354 178.354 178.209 0.145 RESID 77 (M): CA 57.167 57.167 56.389 0.778 RESID 77 (M): CB 32.728 32.728 31.041 1.687 RESID 77 (M): H 7.397 7.397 7.853 -0.456 RESID 78 (A): N 119.880 119.880 123.162 -3.282 RESID 78 (A): HA 3.903 3.903 4.140 -0.237 RESID 78 (A): C 178.354 178.354 179.025 -0.671 RESID 78 (A): CA 55.140 55.140 55.222 -0.082 RESID 78 (A): CB 19.101 19.101 18.470 0.631 RESID 78 (A): H 7.908 7.908 7.682 0.226 RESID 79 (E): N 117.907 117.907 118.772 -0.865 RESID 79 (E): HA 3.939 3.939 3.908 0.031 RESID 79 (E): C 178.894 178.894 178.873 0.021 RESID 79 (E): CA 59.700 59.700 58.930 0.770 RESID 79 (E): CB 29.647 29.647 29.043 0.604 RESID 79 (E): H 8.576 8.576 8.231 0.345 RESID 80 (I): N 121.918 121.918 120.783 1.135 RESID 80 (I): HA 3.602 3.602 3.628 -0.026 RESID 80 (I): C 179.014 179.014 177.741 1.273 RESID 80 (I): CA 65.131 65.131 64.619 0.512 RESID 80 (I): CB 37.625 37.625 37.810 -0.185 RESID 80 (I): H 8.065 8.065 7.359 0.706 RESID 81 (A): N 120.266 120.266 122.320 -2.054 RESID 81 (A): HA 4.148 4.148 4.206 -0.058 RESID 81 (A): C 177.258 177.258 179.308 -2.050 RESID 81 (A): CA 55.140 55.140 54.867 0.272 RESID 81 (A): CB 19.155 19.155 18.888 0.267 RESID 81 (A): H 8.169 8.169 7.799 0.370 RESID 82 (A): N 114.813 114.813 118.799 -3.986 RESID 82 (A): HA 4.051 4.051 4.091 -0.040 RESID 82 (A): C 177.693 177.693 179.451 -1.758 RESID 82 (A): CA 53.767 53.767 54.813 -1.046 RESID 82 (A): CB 20.999 20.999 18.280 2.719 RESID 82 (A): H 8.019 8.019 8.542 -0.523 RESID 83 (S): N 110.140 110.140 114.183 -4.043 RESID 83 (S): HA 4.415 4.415 4.326 0.089 RESID 83 (S): C 174.856 174.856 175.228 -0.372 RESID 83 (S): CA 59.772 59.772 60.422 -0.650 RESID 83 (S): CB 64.952 64.952 63.642 1.310 RESID 83 (S): H 7.823 7.823 7.581 0.242 RESID 84 (E): N 120.696 120.696 118.382 2.314 RESID 84 (E): HA 4.501 4.501 4.541 -0.040 RESID 84 (E): C 176.597 176.597 175.766 0.831 RESID 84 (E): CA 56.596 56.596 54.663 1.933 RESID 84 (E): CB 28.537 28.537 32.343 -3.806 RESID 84 (E): H 7.666 7.666 7.755 -0.089 RESID 85 (E): N 124.951 124.951 120.072 4.879 RESID 85 (E): HA 4.262 4.262 4.344 -0.082 RESID 85 (E): C 177.258 177.258 175.335 1.923 RESID 85 (E): CA 56.845 56.845 54.564 2.281 RESID 85 (E): CB 30.803 30.803 32.051 -1.248 RESID 85 (E): H 8.735 8.735 8.318 0.417 RESID 86 (G): N 110.356 110.356 107.629 2.727 RESID 86 (G): C 174.856 174.856 174.374 0.482 RESID 86 (G): CA 44.390 44.390 45.563 -1.173 RESID 86 (G): H 8.609 8.609 8.116 0.493 RESID 87 (G): N 107.569 107.569 107.703 -0.134 RESID 87 (G): C 174.436 174.436 174.376 0.060 RESID 87 (G): CA 44.260 44.260 44.883 -0.623 RESID 87 (G): H 7.931 7.931 7.416 0.515 RESID 88 (G): N 109.889 109.889 109.349 0.540 RESID 88 (G): C 173.325 173.325 174.695 -1.370 RESID 88 (G): CA 45.166 45.166 44.564 0.602 RESID 88 (G): H 8.650 8.650 7.636 1.014 RESID 89 (S): N 114.731 114.731 115.847 -1.116 RESID 89 (S): HA 4.411 4.411 4.390 0.021 RESID 89 (S): C 175.066 175.066 175.777 -0.711 RESID 89 (S): CA 57.363 57.363 57.765 -0.402 RESID 89 (S): CB 62.483 62.483 64.143 -1.660 RESID 89 (S): H 8.640 8.640 7.865 0.775 RESID 90 (L): N 123.210 123.210 124.101 -0.891 RESID 90 (L): HA 3.975 3.975 4.055 -0.080 RESID 90 (L): C 179.434 179.434 178.030 1.404 RESID 90 (L): CA 58.343 58.343 58.202 0.141 RESID 90 (L): CB 41.364 41.364 41.429 -0.065 RESID 90 (L): H 8.976 8.976 8.659 0.317 RESID 91 (S): N 115.789 115.789 112.302 3.487 RESID 91 (S): HA 4.149 4.149 4.175 -0.026 RESID 91 (S): C 177.325 177.325 176.368 0.957 RESID 91 (S): CA 61.794 61.794 61.708 0.086 RESID 91 (S): CB 62.276 62.276 62.062 0.214 RESID 91 (S): H 8.612 8.612 8.553 0.059 RESID 92 (T): N 122.677 122.677 119.700 2.977 RESID 92 (T): HA 3.919 3.919 4.080 -0.161 RESID 92 (T): C 176.162 176.162 176.831 -0.669 RESID 92 (T): CA 66.719 66.719 66.543 0.176 RESID 92 (T): CB 68.236 68.236 68.653 -0.417 RESID 92 (T): H 7.871 7.871 7.939 -0.068 RESID 93 (K): N 119.820 119.820 120.506 -0.686 RESID 93 (K): HA 3.569 3.569 3.976 -0.407 RESID 93 (K): CA 60.652 60.652 59.412 1.240 RESID 93 (K): CB 33.728 33.728 31.689 2.039 RESID 93 (K): H 8.263 8.263 8.433 -0.170 RESID 94 (T): N 113.759 113.759 117.339 -3.580 RESID 94 (T): HA 3.692 3.692 4.188 -0.496 RESID 94 (T): C 177.033 177.033 176.631 0.402 RESID 94 (T): CA 68.122 68.122 66.629 1.493 RESID 94 (T): CB 68.342 68.342 68.837 -0.495 RESID 94 (T): H 8.448 8.448 7.757 0.691 RESID 95 (S): N 117.547 117.547 118.308 -0.761 RESID 95 (S): HA 4.262 4.262 4.253 0.009 RESID 95 (S): C 177.828 177.828 176.692 1.136 RESID 95 (S): CA 61.758 61.758 62.075 -0.317 RESID 95 (S): CB 62.667 62.667 62.913 -0.246 RESID 95 (S): H 8.173 8.173 8.120 0.053 RESID 96 (S): N 121.366 121.366 118.998 2.368 RESID 96 (S): HA 4.035 4.035 4.276 -0.241 RESID 96 (S): CA 62.467 62.467 62.471 -0.004 RESID 96 (S): CB 61.755 61.755 63.087 -1.332 RESID 96 (S): H 8.830 8.830 8.210 0.620 RESID 97 (I): N 121.943 121.943 121.458 0.485 RESID 97 (I): HA 3.809 3.809 3.891 -0.082 RESID 97 (I): C 177.693 177.693 177.657 0.036 RESID 97 (I): CA 66.042 66.042 65.140 0.902 RESID 97 (I): CB 37.536 37.536 37.813 -0.277 RESID 97 (I): H 8.380 8.380 7.510 0.870 RESID 98 (A): N 122.507 122.507 122.717 -0.210 RESID 98 (A): HA 4.040 4.040 4.027 0.013 RESID 98 (A): C 180.740 180.740 179.755 0.985 RESID 98 (A): CA 56.388 56.388 55.657 0.731 RESID 98 (A): CB 18.154 18.154 18.040 0.114 RESID 98 (A): H 8.624 8.624 8.183 0.441 RESID 99 (S): N 115.850 115.850 114.868 0.982 RESID 99 (S): HA 4.325 4.325 4.402 -0.077 RESID 99 (S): C 177.168 177.168 177.090 0.078 RESID 99 (S): CA 61.867 61.867 60.886 0.981 RESID 99 (S): CB 63.200 63.200 62.934 0.266 RESID 99 (S): H 8.667 8.667 8.230 0.437 RESID 100 (A): N 124.410 124.410 126.027 -1.617 RESID 100 (A): HA 4.142 4.142 4.646 -0.504 RESID 100 (A): CA 55.388 55.388 54.698 0.690 RESID 100 (A): CB 18.627 18.627 18.246 0.381 RESID 100 (A): H 8.744 8.744 7.867 0.877 RESID 101 (M): N 119.346 119.346 117.700 1.646 RESID 101 (M): HA 4.368 4.368 4.413 -0.045 RESID 101 (M): CA 59.163 59.163 57.699 1.464 RESID 101 (M): CB 33.233 33.233 32.274 0.959 RESID 101 (M): H 9.152 9.152 8.783 0.369 RESID 102 (S): N 117.124 117.124 115.385 1.739 RESID 102 (S): HA 4.382 4.382 4.620 -0.238 RESID 102 (S): CA 63.424 63.424 61.836 1.588 RESID 102 (S): CB 62.639 62.639 62.859 -0.220 RESID 102 (S): H 8.766 8.766 8.225 0.541 RESID 103 (N): N 118.601 118.601 120.233 -1.632 RESID 103 (N): HA 4.466 4.466 4.575 -0.109 RESID 103 (N): CA 56.639 56.639 55.779 0.860 RESID 103 (N): CB 38.307 38.307 38.064 0.243 RESID 103 (N): H 8.298 8.298 8.397 -0.099 RESID 104 (A): N 122.821 122.821 121.560 1.261 RESID 104 (A): HA 4.239 4.239 4.106 0.133 RESID 104 (A): C 181.701 181.701 179.295 2.406 RESID 104 (A): CA 55.272 55.272 54.378 0.894 RESID 104 (A): CB 18.174 18.174 18.189 -0.015 RESID 104 (A): H 7.969 7.969 7.535 0.434 RESID 105 (F): N 119.585 119.585 118.175 1.410 RESID 105 (F): HA 4.208 4.208 4.626 -0.418 RESID 105 (F): C 179.224 179.224 178.076 1.148 RESID 105 (F): CA 64.122 64.122 60.893 3.229 RESID 105 (F): CB 39.567 39.567 39.099 0.468 RESID 105 (F): H 8.647 8.647 7.898 0.749 RESID 106 (L): N 121.925 121.925 117.548 4.377 RESID 106 (L): HA 3.699 3.699 4.237 -0.538 RESID 106 (L): C 179.074 179.074 178.892 0.182 RESID 106 (L): CA 59.055 59.055 57.785 1.270 RESID 106 (L): CB 41.462 41.462 41.117 0.345 RESID 106 (L): H 8.450 8.450 7.807 0.643 RESID 107 (Q): N 115.214 115.214 117.761 -2.547 RESID 107 (Q): HA 4.102 4.102 4.356 -0.254 RESID 107 (Q): C 176.822 176.822 177.420 -0.598 RESID 107 (Q): CA 57.586 57.586 57.951 -0.365 RESID 107 (Q): CB 29.279 29.279 28.757 0.522 RESID 107 (Q): H 8.444 8.444 7.772 0.672 RESID 108 (T): N 109.014 109.014 112.657 -3.643 RESID 108 (T): HA 4.369 4.369 4.370 -0.001 RESID 108 (T): C 175.952 175.952 175.977 -0.025 RESID 108 (T): CA 63.658 63.658 64.579 -0.921 RESID 108 (T): CB 70.179 70.179 69.252 0.927 RESID 108 (T): H 7.631 7.631 7.773 -0.142 RESID 109 (T): N 110.844 110.844 113.845 -3.001 RESID 109 (T): HA 4.477 4.477 4.436 0.041 RESID 109 (T): C 176.162 176.162 175.518 0.644 RESID 109 (T): CA 61.728 61.728 62.392 -0.665 RESID 109 (T): CB 70.659 70.659 69.765 0.894 RESID 109 (T): H 8.623 8.623 7.982 0.641 RESID 110 (G): N 109.549 109.549 110.241 -0.692 RESID 110 (G): C 172.889 172.889 173.216 -0.327 RESID 110 (G): CA 45.543 45.543 45.072 0.471 RESID 110 (G): H 8.113 8.113 8.443 -0.330 RESID 111 (V): N 118.903 118.903 118.868 0.035 RESID 111 (V): HA 4.256 4.256 4.386 -0.130 RESID 111 (V): C 174.421 174.421 173.938 0.483 RESID 111 (V): CA 60.761 60.761 61.417 -0.656 RESID 111 (V): CB 35.510 35.510 35.065 0.445 RESID 111 (V): H 7.724 7.724 7.621 0.103 RESID 112 (V): N 124.398 124.398 124.762 -0.364 RESID 112 (V): HA 3.233 3.233 4.292 -1.059 RESID 112 (V): C 174.646 174.646 175.162 -0.516 RESID 112 (V): CA 63.735 63.735 60.426 3.308 RESID 112 (V): CB 32.806 32.806 34.153 -1.347 RESID 112 (V): H 8.627 8.627 8.268 0.359 RESID 113 (N): HA 4.569 4.569 4.582 -0.013 RESID 113 (N): CA 51.207 51.207 54.483 -3.276 RESID 113 (N): CB 38.381 38.381 38.641 -0.259 RESID 114 (Q): N 125.364 125.364 115.653 9.711 RESID 114 (Q): HA 3.940 3.940 4.527 -0.587 RESID 114 (Q): C 174.811 174.811 174.382 0.429 RESID 114 (Q): CA 59.636 59.636 56.676 2.960 RESID 114 (Q): CB 26.092 26.092 28.267 -2.175 RESID 114 (Q): H 8.731 8.731 8.245 0.486 RESID 115 (P): HA 4.268 4.268 4.596 -0.328 RESID 115 (P): CA 66.661 66.661 64.794 1.867 RESID 115 (P): CB 31.197 31.197 31.602 -0.404 RESID 116 (F): N 118.102 118.102 118.408 -0.306 RESID 116 (F): HA 4.261 4.261 4.217 0.044 RESID 116 (F): C 176.597 176.597 177.286 -0.689 RESID 116 (F): CA 61.290 61.290 61.644 -0.354 RESID 116 (F): CB 39.580 39.580 39.229 0.351 RESID 116 (F): H 7.712 7.712 8.166 -0.454 RESID 117 (I): N 118.950 118.950 117.887 1.063 RESID 117 (I): HA 3.654 3.654 3.837 -0.183 RESID 117 (I): C 178.789 178.789 177.951 0.838 RESID 117 (I): CA 64.640 64.640 62.828 1.812 RESID 117 (I): CB 36.514 36.514 36.713 -0.199 RESID 117 (I): H 7.747 7.747 8.038 -0.291 RESID 118 (N): N 119.204 119.204 119.667 -0.463 RESID 118 (N): HA 4.367 4.367 4.430 -0.063 RESID 118 (N): C 177.033 177.033 178.010 -0.977 RESID 118 (N): CA 55.781 55.781 56.793 -1.012 RESID 118 (N): CB 37.485 37.485 38.311 -0.826 RESID 118 (N): H 8.847 8.847 7.806 1.041 RESID 119 (E): N 120.684 120.684 119.428 1.256 RESID 119 (E): HA 3.965 3.965 4.004 -0.039 RESID 119 (E): C 178.564 178.564 178.416 0.148 RESID 119 (E): CA 59.114 59.114 58.605 0.509 RESID 119 (E): CB 28.518 28.518 28.694 -0.176 RESID 119 (E): H 8.081 8.081 8.045 0.036 RESID 120 (I): N 118.037 118.037 117.846 0.191 RESID 120 (I): HA 3.572 3.572 3.788 -0.216 RESID 120 (I): C 178.279 178.279 177.924 0.355 RESID 120 (I): CA 63.098 63.098 64.114 -1.016 RESID 120 (I): CB 35.252 35.252 36.288 -1.036 RESID 120 (I): H 7.948 7.948 7.416 0.532 RESID 121 (T): N 113.671 113.671 111.040 2.631 RESID 121 (T): HA 3.804 3.804 4.048 -0.244 RESID 121 (T): C 177.258 177.258 176.691 0.567 RESID 121 (T): CA 66.771 66.771 65.717 1.054 RESID 121 (T): CB 68.293 68.293 68.304 -0.011 RESID 121 (T): H 8.345 8.345 7.728 0.617 RESID 122 (Q): N 121.849 121.849 121.203 0.646 RESID 122 (Q): HA 3.999 3.999 4.081 -0.082 RESID 122 (Q): C 179.014 179.014 178.091 0.923 RESID 122 (Q): CA 58.766 58.766 58.264 0.502 RESID 122 (Q): CB 28.432 28.432 28.510 -0.078 RESID 122 (Q): H 7.589 7.589 7.434 0.155 RESID 123 (L): N 120.855 120.855 120.302 0.553 RESID 123 (L): HA 3.418 3.418 3.605 -0.187 RESID 123 (L): C 178.354 178.354 178.916 -0.562 RESID 123 (L): CA 57.816 57.816 57.869 -0.053 RESID 123 (L): CB 40.851 40.851 41.752 -0.901 RESID 123 (L): H 8.081 8.081 7.612 0.469 RESID 124 (V): N 115.864 115.864 115.927 -0.063 RESID 124 (V): HA 3.350 3.350 3.834 -0.484 RESID 124 (V): C 177.453 177.453 178.257 -0.804 RESID 124 (V): CA 67.473 67.473 65.794 1.679 RESID 124 (V): CB 31.606 31.606 31.622 -0.016 RESID 124 (V): H 7.574 7.574 7.663 -0.089 RESID 125 (S): N 110.334 110.334 113.054 -2.720 RESID 125 (S): HA 4.054 4.054 4.325 -0.271 RESID 125 (S): C 175.937 175.937 175.644 0.293 RESID 125 (S): CA 61.763 61.763 60.287 1.476 RESID 125 (S): CB 62.864 62.864 63.368 -0.504 RESID 125 (S): H 6.950 6.950 7.390 -0.440 RESID 126 (M): N 121.750 121.750 118.553 3.197 RESID 126 (M): HA 3.951 3.951 4.412 -0.461 RESID 126 (M): C 179.254 179.254 177.951 1.303 RESID 126 (M): CA 59.246 59.246 58.446 0.800 RESID 126 (M): CB 33.265 33.265 32.620 0.645 RESID 126 (M): H 8.113 8.113 7.596 0.517 RESID 127 (F): N 118.909 118.909 118.763 0.146 RESID 127 (F): HA 4.643 4.643 4.288 0.355 RESID 127 (F): C 178.128 178.128 177.318 0.810 RESID 127 (F): CA 56.759 56.759 59.901 -3.142 RESID 127 (F): CB 37.061 37.061 37.295 -0.234 RESID 127 (F): H 8.791 8.791 7.811 0.980 RESID 128 (A): N 122.620 122.620 122.292 0.328 RESID 128 (A): HA 4.176 4.176 4.112 0.064 RESID 128 (A): C 178.789 178.789 178.818 -0.029 RESID 128 (A): CA 54.665 54.665 54.647 0.018 RESID 128 (A): CB 19.165 19.165 18.384 0.781 RESID 128 (A): H 8.235 8.235 8.038 0.197 RESID 129 (Q): N 116.507 116.507 117.139 -0.632 RESID 129 (Q): HA 4.225 4.225 4.172 0.053 RESID 129 (Q): C 177.258 177.258 178.297 -1.039 RESID 129 (Q): CA 57.018 57.018 57.888 -0.870 RESID 129 (Q): CB 29.125 29.125 28.617 0.508 RESID 129 (Q): H 7.715 7.715 7.681 0.034 RESID 130 (A): N 122.020 122.020 121.188 0.832 RESID 130 (A): HA 4.220 4.220 4.182 0.038 RESID 130 (A): C 178.564 178.564 178.863 -0.299 RESID 130 (A): CA 53.806 53.806 53.317 0.489 RESID 130 (A): CB 18.960 18.960 19.058 -0.098 RESID 130 (A): H 7.775 7.775 7.380 0.395 RESID 131 (G): N 106.006 106.006 106.226 -0.220 RESID 131 (G): C 173.970 173.970 175.158 -1.188 RESID 131 (G): CA 46.113 46.113 46.273 -0.160 RESID 131 (G): H 8.110 8.110 8.356 -0.246 RESID 132 (M): N 118.637 118.637 115.821 2.816 RESID 132 (M): HA 4.401 4.401 4.480 -0.079 RESID 132 (M): C 175.952 175.952 175.990 -0.038 RESID 132 (M): CA 56.375 56.375 55.204 1.171 RESID 132 (M): CB 32.939 32.939 30.714 2.225 RESID 132 (M): H 7.945 7.945 8.200 -0.255 RESID 133 (N): N 117.955 117.955 117.050 0.905 RESID 133 (N): HA 4.771 4.771 4.547 0.224 RESID 133 (N): C 174.646 174.646 175.872 -1.226 RESID 133 (N): CA 53.488 53.488 54.300 -0.812 RESID 133 (N): CB 39.376 39.376 37.937 1.439 RESID 133 (N): H 8.283 8.283 7.857 0.426 RESID 134 (D): N 120.891 120.891 121.231 -0.340 RESID 134 (D): HA 4.619 4.619 4.579 0.040 RESID 134 (D): C 176.162 176.162 176.436 -0.274 RESID 134 (D): CA 54.401 54.401 54.551 -0.150 RESID 134 (D): CB 41.173 41.173 42.157 -0.984 RESID 134 (D): H 8.192 8.192 7.745 0.447 RESID 135 (V): N 119.737 119.737 117.518 2.219 RESID 135 (V): HA 4.180 4.180 3.813 0.367 RESID 135 (V): C 176.162 176.162 176.049 0.113 RESID 135 (V): CA 62.146 62.146 62.760 -0.614 RESID 135 (V): CB 32.730 32.730 30.233 2.497 RESID 135 (V): H 8.056 8.056 7.633 0.423 RESID 136 (S): N 119.689 119.689 120.877 -1.188 RESID 136 (S): HA 4.427 4.427 4.485 -0.058 RESID 136 (S): C 173.325 173.325 174.450 -1.125 RESID 136 (S): CA 58.351 58.351 58.216 0.135 RESID 136 (S): CB 64.031 64.031 61.962 2.069 RESID 136 (S): H 8.355 8.355 8.531 -0.176 N HA C CA CB H RESID 4 (N): -4.949 -0.053 ----- 0.541 0.227 -0.482 RESID 5 (S): -1.014 -0.070 ----- 0.034 0.567 -0.384 RESID 6 (H): -5.254 -0.004 ----- -0.975 -1.460 -0.097 RESID 7 (T): 3.368 -0.191 1.404 0.589 0.730 0.255 RESID 8 (T): -1.200 0.020 -0.124 -0.076 -7.039 0.320 RESID 9 (P): ----- -0.336 ----- -0.877 -0.557 ----- RESID 10 (W): -3.849 -0.386 -0.038 0.479 -0.832 -0.483 RESID 11 (T): -2.078 -0.318 -0.053 1.864 1.142 0.053 RESID 12 (N): -5.933 -0.559 -0.649 1.446 -1.322 -0.381 RESID 13 (P): ----- -0.172 ----- -0.275 0.113 ----- RESID 14 (G): 3.145 ----- -0.438 0.311 ----- -0.476 RESID 15 (L): 0.362 -0.108 0.126 1.091 0.467 0.427 RESID 16 (A): 0.416 0.113 -0.475 0.573 0.669 -0.715 RESID 17 (E): 0.319 -0.136 -0.319 0.451 -0.642 -0.476 RESID 18 (N): -1.466 -0.030 1.154 0.438 -0.245 0.710 RESID 19 (F): 1.913 -0.141 -0.210 0.410 0.779 0.475 RESID 20 (M): 2.720 -0.158 1.107 2.486 2.467 -0.057 RESID 21 (N): -1.650 -0.093 0.391 0.170 0.338 0.391 RESID 22 (S): -0.087 -0.162 1.976 0.788 0.063 0.033 RESID 23 (F): -0.150 -0.408 -1.202 1.538 -1.065 0.770 RESID 24 (M): -0.028 0.351 1.275 -0.517 0.683 -0.346 RESID 25 (Q): 1.153 -0.123 2.113 0.325 0.417 -0.076 RESID 26 (G): -0.472 ----- 0.625 1.607 ----- 0.345 RESID 27 (L): -1.433 -0.167 0.037 0.688 0.295 -0.059 RESID 28 (S): -3.567 -0.165 -0.965 1.143 0.105 -0.529 RESID 29 (S): -0.593 0.159 -0.162 -0.423 0.648 -0.196 RESID 30 (M): 0.824 -0.046 -1.076 2.136 0.066 0.123 RESID 31 (P): ----- 0.190 ----- -0.929 0.965 ----- RESID 32 (G): -2.385 ----- -0.721 -0.513 ----- 0.411 RESID 33 (F): -2.626 0.501 1.449 -0.292 1.137 0.609 RESID 34 (T): -0.723 -0.186 -0.630 0.550 -0.147 0.613 RESID 35 (A): -1.329 0.044 0.997 0.310 0.019 0.296 RESID 36 (S): 0.577 0.079 0.002 0.624 -0.152 0.116 RESID 37 (Q): 1.374 -0.157 0.482 1.169 -0.778 -0.102 RESID 38 (L): -1.609 -0.099 0.392 -0.016 0.044 -0.609 RESID 39 (D): 2.046 0.165 1.557 -0.283 0.986 0.017 RESID 40 (D): 5.321 -0.308 0.827 2.509 -2.188 0.700 RESID 41 (M): 0.513 -0.715 -0.174 1.736 2.034 0.641 RESID 42 (S): -1.369 -0.087 1.181 -0.304 0.375 0.477 RESID 43 (T): -0.547 -0.141 1.011 0.738 0.899 0.893 RESID 44 (I): 0.724 -0.156 1.258 -0.332 -1.179 0.183 RESID 45 (A): 0.732 -0.162 0.098 0.990 0.003 1.405 RESID 46 (Q): -0.269 0.005 0.938 0.781 0.048 0.160 RESID 47 (S): -1.263 0.009 0.874 0.891 0.020 0.245 RESID 48 (M): 1.892 0.141 -0.693 0.047 0.195 0.058 RESID 49 (V): 5.465 -0.227 0.212 1.442 1.038 0.975 RESID 50 (Q): -1.762 0.032 0.802 -0.095 -0.330 0.044 RESID 51 (S): -0.080 -0.341 -0.180 -0.145 0.219 -0.073 RESID 52 (I): 0.182 -0.184 0.819 0.795 -0.171 -0.291 RESID 53 (Q): -0.101 -0.018 0.239 -0.319 -0.595 -0.119 RESID 54 (S): -1.536 0.092 0.225 -1.119 -0.043 0.416 RESID 55 (L): -0.636 -0.006 1.028 -0.052 1.150 -0.218 RESID 56 (A): 0.570 -0.071 0.880 0.613 -0.441 0.906 RESID 57 (A): 2.357 0.088 -0.390 0.647 -0.492 0.306 RESID 58 (Q): -3.197 0.125 -0.185 -0.630 1.660 -0.533 RESID 59 (G): 2.324 ----- 0.412 1.516 ----- 0.320 RESID 60 (R): -1.718 -0.018 0.516 1.250 1.416 -0.224 RESID 61 (T): -5.567 -0.343 -0.127 0.918 -0.441 -0.084 RESID 62 (S): -2.122 0.195 -0.077 -0.011 -1.052 -0.674 RESID 63 (P): ----- -0.050 ----- 0.520 0.010 ----- RESID 64 (N): -1.104 -0.279 ----- 0.393 0.191 0.051 RESID 65 (K): -1.169 -0.344 1.671 2.346 1.202 0.018 RESID 66 (L): -1.077 -0.102 -0.381 0.560 -0.635 0.506 RESID 67 (Q): 4.185 -0.358 0.934 1.315 -0.088 0.888 RESID 68 (A): 1.792 -0.427 2.365 1.994 -0.106 -0.266 RESID 69 (L): 1.774 -0.471 1.810 3.429 -0.306 0.809 RESID 70 (N): -0.792 -0.157 0.546 1.040 0.463 0.427 RESID 71 (M): 0.943 0.295 0.443 -0.112 -1.722 -0.556 RESID 72 (A): 3.545 0.248 -0.091 -0.362 0.706 0.173 RESID 73 (F): -0.970 -0.519 0.049 1.430 0.137 0.899 RESID 74 (A): 0.250 -0.443 -0.052 0.974 0.642 0.379 RESID 75 (S): -1.661 -0.365 ----- -0.147 -0.546 0.361 RESID 76 (S): -0.196 -0.728 ----- 2.022 0.287 0.474 RESID 77 (M): 0.089 -0.100 0.145 0.778 1.687 -0.456 RESID 78 (A): -3.282 -0.237 -0.671 -0.082 0.631 0.226 RESID 79 (E): -0.865 0.031 0.021 0.770 0.604 0.345 RESID 80 (I): 1.135 -0.026 1.273 0.512 -0.185 0.706 RESID 81 (A): -2.054 -0.058 -2.050 0.272 0.267 0.370 RESID 82 (A): -3.986 -0.040 -1.758 -1.046 2.719 -0.523 RESID 83 (S): -4.043 0.089 -0.372 -0.650 1.310 0.242 RESID 84 (E): 2.314 -0.040 0.831 1.933 -3.806 -0.089 RESID 85 (E): 4.879 -0.082 1.923 2.281 -1.248 0.417 RESID 86 (G): 2.727 ----- 0.482 -1.173 ----- 0.493 RESID 87 (G): -0.134 ----- 0.060 -0.623 ----- 0.515 RESID 88 (G): 0.540 ----- -1.370 0.602 ----- 1.014 RESID 89 (S): -1.116 0.021 -0.711 -0.402 -1.660 0.775 RESID 90 (L): -0.891 -0.080 1.404 0.141 -0.065 0.317 RESID 91 (S): 3.487 -0.026 0.957 0.086 0.214 0.059 RESID 92 (T): 2.977 -0.161 -0.669 0.176 -0.417 -0.068 RESID 93 (K): -0.686 -0.407 ----- 1.240 2.039 -0.170 RESID 94 (T): -3.580 -0.496 0.402 1.493 -0.495 0.691 RESID 95 (S): -0.761 0.009 1.136 -0.317 -0.246 0.053 RESID 96 (S): 2.368 -0.241 ----- -0.004 -1.332 0.620 RESID 97 (I): 0.485 -0.082 0.036 0.902 -0.277 0.870 RESID 98 (A): -0.210 0.013 0.985 0.731 0.114 0.441 RESID 99 (S): 0.982 -0.077 0.078 0.981 0.266 0.437 RESID 100 (A): -1.617 -0.504 ----- 0.690 0.381 0.877 RESID 101 (M): 1.646 -0.045 ----- 1.464 0.959 0.369 RESID 102 (S): 1.739 -0.238 ----- 1.588 -0.220 0.541 RESID 103 (N): -1.632 -0.109 ----- 0.860 0.243 -0.099 RESID 104 (A): 1.261 0.133 2.406 0.894 -0.015 0.434 RESID 105 (F): 1.410 -0.418 1.148 3.229 0.468 0.749 RESID 106 (L): 4.377 -0.538 0.182 1.270 0.345 0.643 RESID 107 (Q): -2.547 -0.254 -0.598 -0.365 0.522 0.672 RESID 108 (T): -3.643 -0.001 -0.025 -0.921 0.927 -0.142 RESID 109 (T): -3.001 0.041 0.644 -0.665 0.894 0.641 RESID 110 (G): -0.692 ----- -0.327 0.471 ----- -0.330 RESID 111 (V): 0.035 -0.130 0.483 -0.656 0.445 0.103 RESID 112 (V): -0.364 -1.059 -0.516 3.308 -1.347 0.359 RESID 113 (N): ----- -0.013 ----- -3.276 -0.259 ----- RESID 114 (Q): 9.711 -0.587 0.429 2.960 -2.175 0.486 RESID 115 (P): ----- -0.328 ----- 1.867 -0.404 ----- RESID 116 (F): -0.306 0.044 -0.689 -0.354 0.351 -0.454 RESID 117 (I): 1.063 -0.183 0.838 1.812 -0.199 -0.291 RESID 118 (N): -0.463 -0.063 -0.977 -1.012 -0.826 1.041 RESID 119 (E): 1.256 -0.039 0.148 0.509 -0.176 0.036 RESID 120 (I): 0.191 -0.216 0.355 -1.016 -1.036 0.532 RESID 121 (T): 2.631 -0.244 0.567 1.054 -0.011 0.617 RESID 122 (Q): 0.646 -0.082 0.923 0.502 -0.078 0.155 RESID 123 (L): 0.553 -0.187 -0.562 -0.053 -0.901 0.469 RESID 124 (V): -0.063 -0.484 -0.804 1.679 -0.016 -0.089 RESID 125 (S): -2.720 -0.271 0.293 1.476 -0.504 -0.440 RESID 126 (M): 3.197 -0.461 1.303 0.800 0.645 0.517 RESID 127 (F): 0.146 0.355 0.810 -3.142 -0.234 0.980 RESID 128 (A): 0.328 0.064 -0.029 0.018 0.781 0.197 RESID 129 (Q): -0.632 0.053 -1.039 -0.870 0.508 0.034 RESID 130 (A): 0.832 0.038 -0.299 0.489 -0.098 0.395 RESID 131 (G): -0.220 ----- -1.188 -0.160 ----- -0.246 RESID 132 (M): 2.816 -0.079 -0.038 1.171 2.225 -0.255 RESID 133 (N): 0.905 0.224 -1.226 -0.812 1.439 0.426 RESID 134 (D): -0.340 0.040 -0.274 -0.150 -0.984 0.447 RESID 135 (V): 2.219 0.367 0.113 -0.614 2.497 0.423 RESID 136 (S): -1.188 -0.058 -1.125 0.135 2.069 -0.176 DATA CS_STAT_INFO N RMS: 2.336 ppm Count: 128 Average Difference: 0.010 +/- 2.345 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 144 Average Difference: 0.107 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.903 ppm Count: 115 Average Difference: -0.242 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 134 Average Difference: -0.504 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 124 Average Difference: -0.060 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 128 Average Difference: -0.212 +/- 0.441 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 111.579 -0.583 RESID 3 (G): CA 45.476 45.476 44.400 1.076 RESID 3 (G): H 8.591 8.591 8.311 0.280 RESID 4 (N): N 118.637 118.637 117.840 0.797 RESID 4 (N): HA 4.728 4.728 4.494 0.234 RESID 4 (N): CA 53.170 53.170 52.966 0.204 RESID 4 (N): CB 39.064 39.064 38.411 0.653 RESID 4 (N): H 8.318 8.318 8.359 -0.041 RESID 5 (S): N 116.285 116.285 115.420 0.865 RESID 5 (S): HA 4.352 4.352 4.396 -0.044 RESID 5 (S): CA 58.593 58.593 57.932 0.661 RESID 5 (S): CB 63.633 63.633 63.941 -0.308 RESID 5 (S): H 8.280 8.280 7.897 0.383 RESID 6 (H): N 119.777 119.777 119.289 0.488 RESID 6 (H): HA 4.738 4.738 4.598 0.140 RESID 6 (H): CA 55.344 55.344 56.703 -1.359 RESID 6 (H): CB 29.328 29.328 30.284 -0.956 RESID 6 (H): H 8.460 8.460 8.488 -0.028 RESID 7 (T): N 115.111 115.111 114.976 0.135 RESID 7 (T): HA 4.217 4.217 4.508 -0.291 RESID 7 (T): C 173.970 173.970 173.222 0.748 RESID 7 (T): CA 62.118 62.118 60.826 1.292 RESID 7 (T): CB 69.871 69.871 69.610 0.261 RESID 7 (T): H 8.202 8.202 8.239 -0.037 RESID 8 (T): N 113.695 113.695 112.795 0.900 RESID 8 (T): HA 4.439 4.439 4.408 0.031 RESID 8 (T): C 172.664 172.664 172.927 -0.263 RESID 8 (T): CA 58.847 58.847 57.636 1.212 RESID 8 (T): CB 62.183 62.183 69.859 -7.676 RESID 8 (T): H 8.113 8.113 7.775 0.338 RESID 9 (P): HA 3.965 3.965 4.183 -0.218 RESID 9 (P): CA 63.436 63.436 64.462 -1.026 RESID 9 (P): CB 31.171 31.171 31.646 -0.475 RESID 10 (W): N 108.872 108.872 112.485 -3.613 RESID 10 (W): HA 4.589 4.589 4.975 -0.386 RESID 10 (W): C 175.817 175.817 176.303 -0.486 RESID 10 (W): CA 55.172 55.172 54.398 0.775 RESID 10 (W): CB 26.975 26.975 27.769 -0.794 RESID 10 (W): H 6.511 6.511 6.849 -0.338 RESID 11 (T): N 113.736 113.736 116.925 -3.189 RESID 11 (T): HA 3.899 3.899 4.070 -0.171 RESID 11 (T): C 173.970 173.970 173.589 0.381 RESID 11 (T): CA 65.731 65.731 65.004 0.727 RESID 11 (T): CB 69.609 69.609 69.067 0.542 RESID 11 (T): H 7.310 7.310 7.534 -0.224 RESID 12 (N): N 112.814 112.814 115.668 -2.854 RESID 12 (N): HA 4.672 4.672 5.189 -0.517 RESID 12 (N): C 172.889 172.889 173.642 -0.753 RESID 12 (N): CA 52.128 52.128 50.335 1.793 RESID 12 (N): CB 38.699 38.699 39.154 -0.455 RESID 12 (N): H 7.234 7.234 7.489 -0.255 RESID 13 (P): HA 4.082 4.082 4.231 -0.149 RESID 13 (P): CA 65.642 65.642 65.595 0.047 RESID 13 (P): CB 32.053 32.053 31.910 0.143 RESID 14 (G): N 107.424 107.424 106.877 0.547 RESID 14 (G): C 175.952 175.952 176.255 -0.303 RESID 14 (G): CA 47.190 47.190 46.931 0.259 RESID 14 (G): H 8.288 8.288 7.821 0.467 RESID 15 (L): N 122.906 122.906 122.482 0.424 RESID 15 (L): HA 4.030 4.030 4.010 0.020 RESID 15 (L): C 178.564 178.564 179.155 -0.591 RESID 15 (L): CA 57.876 57.876 57.348 0.528 RESID 15 (L): CB 42.316 42.316 41.649 0.667 RESID 15 (L): H 7.956 7.956 8.901 -0.945 RESID 16 (A): N 122.949 122.949 121.861 1.088 RESID 16 (A): HA 4.105 4.105 4.091 0.014 RESID 16 (A): C 179.104 179.104 179.265 -0.161 RESID 16 (A): CA 55.980 55.980 55.091 0.889 RESID 16 (A): CB 19.135 19.135 18.524 0.611 RESID 16 (A): H 7.598 7.598 8.018 -0.420 RESID 17 (E): N 116.632 116.632 117.172 -0.540 RESID 17 (E): HA 3.820 3.820 4.047 -0.227 RESID 17 (E): C 177.993 177.993 178.622 -0.629 RESID 17 (E): CA 59.049 59.049 58.498 0.551 RESID 17 (E): CB 28.721 28.721 29.511 -0.790 RESID 17 (E): H 8.097 8.097 8.095 0.002 RESID 18 (N): N 117.645 117.645 119.097 -1.452 RESID 18 (N): HA 4.427 4.427 4.577 -0.150 RESID 18 (N): C 178.347 178.347 177.152 1.195 RESID 18 (N): CA 56.094 56.094 56.935 -0.841 RESID 18 (N): CB 38.124 38.124 38.614 -0.490 RESID 18 (N): H 8.196 8.196 8.302 -0.106 RESID 19 (F): N 123.188 123.188 120.317 2.871 RESID 19 (F): HA 3.951 3.951 4.170 -0.219 RESID 19 (F): C 176.837 176.837 176.555 0.282 RESID 19 (F): CA 61.897 61.897 61.336 0.562 RESID 19 (F): CB 39.729 39.729 38.947 0.782 RESID 19 (F): H 8.868 8.868 7.991 0.877 RESID 20 (M): N 118.140 118.140 115.950 2.190 RESID 20 (M): HA 3.303 3.303 3.738 -0.435 RESID 20 (M): C 178.924 178.924 177.771 1.153 RESID 20 (M): CA 60.043 60.043 59.203 0.840 RESID 20 (M): CB 33.527 33.527 32.354 1.173 RESID 20 (M): H 7.644 7.644 7.542 0.102 RESID 21 (N): N 116.213 116.213 117.483 -1.270 RESID 21 (N): HA 4.453 4.453 4.517 -0.064 RESID 21 (N): C 178.249 178.249 177.559 0.690 RESID 21 (N): CA 55.949 55.949 55.645 0.304 RESID 21 (N): CB 38.097 38.097 37.805 0.292 RESID 21 (N): H 8.169 8.169 7.950 0.219 RESID 22 (S): N 117.086 117.086 115.794 1.292 RESID 22 (S): HA 4.152 4.152 4.315 -0.163 RESID 22 (S): C 178.143 178.143 174.767 3.376 RESID 22 (S): CA 62.154 62.154 60.446 1.708 RESID 22 (S): CB 62.709 62.709 62.961 -0.252 RESID 22 (S): H 8.650 8.650 8.566 0.084 RESID 23 (F): N 124.044 124.044 123.924 0.120 RESID 23 (F): HA 3.868 3.868 4.429 -0.561 RESID 23 (F): C 175.652 175.652 176.191 -0.539 RESID 23 (F): CA 62.118 62.118 60.042 2.075 RESID 23 (F): CB 38.250 38.250 39.915 -1.665 RESID 23 (F): H 8.394 8.394 7.451 0.943 RESID 24 (M): N 117.794 117.794 116.818 0.976 RESID 24 (M): HA 4.177 4.177 3.768 0.409 RESID 24 (M): C 179.797 179.797 178.233 1.564 RESID 24 (M): CA 56.498 56.498 56.627 -0.129 RESID 24 (M): CB 31.903 31.903 31.279 0.624 RESID 24 (M): H 7.781 7.781 8.276 -0.495 RESID 25 (Q): N 119.477 119.477 117.385 2.092 RESID 25 (Q): HA 3.964 3.964 4.189 -0.225 RESID 25 (Q): C 179.870 179.870 177.934 1.936 RESID 25 (Q): CA 58.748 58.748 58.150 0.598 RESID 25 (Q): CB 28.384 28.384 27.658 0.726 RESID 25 (Q): H 8.233 8.233 7.684 0.549 RESID 26 (G): N 107.052 107.052 107.434 -0.382 RESID 26 (G): C 176.387 176.387 175.877 0.510 RESID 26 (G): CA 46.673 46.673 45.442 1.231 RESID 26 (G): H 7.936 7.936 7.745 0.191 RESID 27 (L): N 122.471 122.471 123.720 -1.249 RESID 27 (L): HA 3.718 3.718 4.062 -0.344 RESID 27 (L): C 178.564 178.564 177.967 0.597 RESID 27 (L): CA 57.193 57.193 56.346 0.847 RESID 27 (L): CB 41.693 41.693 41.606 0.087 RESID 27 (L): H 8.157 8.157 7.821 0.336 RESID 28 (S): N 109.215 109.215 113.020 -3.805 RESID 28 (S): HA 4.064 4.064 4.274 -0.210 RESID 28 (S): C 174.421 174.421 175.391 -0.970 RESID 28 (S): CA 61.444 61.444 60.293 1.151 RESID 28 (S): CB 63.210 63.210 63.087 0.123 RESID 28 (S): H 7.469 7.469 7.750 -0.281 RESID 29 (S): N 114.308 114.308 115.644 -1.336 RESID 29 (S): HA 4.667 4.667 4.550 0.117 RESID 29 (S): C 173.970 173.970 174.287 -0.317 RESID 29 (S): CA 57.914 57.914 58.707 -0.793 RESID 29 (S): CB 64.359 64.359 63.740 0.619 RESID 29 (S): H 7.383 7.383 7.517 -0.134 RESID 30 (M): N 122.604 122.604 122.247 0.357 RESID 30 (M): HA 4.882 4.882 4.878 0.004 RESID 30 (M): C 174.195 174.195 175.653 -1.458 RESID 30 (M): CA 53.753 53.753 51.604 2.149 RESID 30 (M): CB 32.013 32.013 31.915 0.098 RESID 30 (M): H 7.804 7.804 7.594 0.210 RESID 31 (P): HA 4.666 4.666 4.476 0.190 RESID 31 (P): CA 63.697 63.697 64.252 -0.555 RESID 31 (P): CB 32.953 32.953 32.222 0.731 RESID 32 (G): N 104.648 104.648 105.740 -1.092 RESID 32 (G): C 172.454 172.454 173.201 -0.747 RESID 32 (G): CA 45.421 45.421 45.724 -0.303 RESID 32 (G): H 8.363 8.363 7.954 0.409 RESID 33 (F): N 116.917 116.917 118.776 -1.859 RESID 33 (F): HA 5.287 5.287 4.944 0.343 RESID 33 (F): C 176.387 176.387 174.207 2.180 RESID 33 (F): CA 56.902 56.902 56.519 0.383 RESID 33 (F): CB 42.290 42.290 42.513 -0.223 RESID 33 (F): H 8.118 8.118 7.415 0.703 RESID 34 (T): N 113.457 113.457 112.950 0.507 RESID 34 (T): HA 4.494 4.494 4.695 -0.201 RESID 34 (T): C 175.066 175.066 175.619 -0.553 RESID 34 (T): CA 59.946 59.946 59.398 0.548 RESID 34 (T): CB 70.967 70.967 71.401 -0.434 RESID 34 (T): H 8.727 8.727 8.134 0.593 RESID 35 (A): N 122.737 122.737 123.275 -0.538 RESID 35 (A): HA 4.085 4.085 4.266 -0.181 RESID 35 (A): C 180.755 180.755 179.986 0.769 RESID 35 (A): CA 55.523 55.523 54.349 1.174 RESID 35 (A): CB 18.070 18.070 18.197 -0.127 RESID 35 (A): H 8.913 8.913 8.752 0.161 RESID 36 (S): N 113.331 113.331 112.041 1.290 RESID 36 (S): HA 4.244 4.244 4.389 -0.145 RESID 36 (S): C 177.033 177.033 176.116 0.917 RESID 36 (S): CA 61.453 61.453 60.906 0.547 RESID 36 (S): CB 62.529 62.529 63.033 -0.504 RESID 36 (S): H 8.347 8.347 8.147 0.200 RESID 37 (Q): N 122.548 122.548 120.352 2.196 RESID 37 (Q): HA 4.059 4.059 4.386 -0.327 RESID 37 (Q): C 179.149 179.149 178.058 1.091 RESID 37 (Q): CA 58.967 58.967 57.655 1.312 RESID 37 (Q): CB 28.021 28.021 28.971 -0.950 RESID 37 (Q): H 7.500 7.500 7.710 -0.210 RESID 38 (L): N 117.948 117.948 120.933 -2.985 RESID 38 (L): HA 3.892 3.892 3.991 -0.099 RESID 38 (L): C 179.675 179.675 178.168 1.507 RESID 38 (L): CA 57.959 57.959 58.110 -0.151 RESID 38 (L): CB 41.493 41.493 41.784 -0.291 RESID 38 (L): H 8.217 8.217 8.175 0.042 RESID 39 (D): N 120.923 120.923 118.793 2.130 RESID 39 (D): HA 4.411 4.411 4.235 0.176 RESID 39 (D): C 179.224 179.224 177.278 1.946 RESID 39 (D): CA 57.606 57.606 57.657 -0.051 RESID 39 (D): CB 41.828 41.828 40.923 0.905 RESID 39 (D): H 8.192 8.192 7.895 0.297 RESID 40 (D): N 123.608 123.608 117.734 5.874 RESID 40 (D): HA 4.217 4.217 4.514 -0.297 RESID 40 (D): C 179.600 179.600 178.922 0.678 RESID 40 (D): CA 58.640 58.640 56.137 2.503 RESID 40 (D): CB 39.312 39.312 41.447 -2.135 RESID 40 (D): H 8.366 8.366 7.630 0.736 RESID 41 (M): N 118.772 118.772 120.185 -1.413 RESID 41 (M): HA 3.638 3.638 4.038 -0.400 RESID 41 (M): C 177.693 177.693 178.163 -0.470 RESID 41 (M): CA 60.513 60.513 59.142 1.371 RESID 41 (M): CB 34.320 34.320 32.377 1.942 RESID 41 (M): H 8.423 8.423 7.571 0.852 RESID 42 (S): N 115.040 115.040 113.668 1.372 RESID 42 (S): HA 4.168 4.168 4.174 -0.006 RESID 42 (S): C 177.483 177.483 176.321 1.162 RESID 42 (S): CA 61.923 61.923 61.494 0.429 RESID 42 (S): CB 63.084 63.084 63.048 0.036 RESID 42 (S): H 8.901 8.901 8.604 0.297 RESID 43 (T): N 118.747 118.747 118.494 0.253 RESID 43 (T): HA 3.914 3.914 4.043 -0.129 RESID 43 (T): C 177.258 177.258 176.402 0.856 RESID 43 (T): CA 67.017 67.017 66.357 0.660 RESID 43 (T): CB 69.500 69.500 68.591 0.909 RESID 43 (T): H 8.479 8.479 7.549 0.930 RESID 44 (I): N 121.898 121.898 121.747 0.151 RESID 44 (I): HA 3.703 3.703 4.012 -0.309 RESID 44 (I): C 178.564 178.564 178.076 0.488 RESID 44 (I): CA 64.064 64.064 64.632 -0.568 RESID 44 (I): CB 36.209 36.209 37.533 -1.324 RESID 44 (I): H 7.807 7.807 7.623 0.184 RESID 45 (A): N 124.002 124.002 122.224 1.778 RESID 45 (A): HA 4.042 4.042 4.017 0.025 RESID 45 (A): C 179.404 179.404 179.304 0.100 RESID 45 (A): CA 56.541 56.541 55.305 1.236 RESID 45 (A): CB 18.458 18.458 18.534 -0.076 RESID 45 (A): H 9.145 9.145 7.759 1.386 RESID 46 (Q): N 115.753 115.753 116.144 -0.391 RESID 46 (Q): HA 4.023 4.023 4.192 -0.169 RESID 46 (Q): C 179.014 179.014 178.134 0.880 RESID 46 (Q): CA 58.953 58.953 57.821 1.132 RESID 46 (Q): CB 28.400 28.400 28.348 0.052 RESID 46 (Q): H 8.459 8.459 7.978 0.481 RESID 47 (S): N 116.041 116.041 117.789 -1.748 RESID 47 (S): HA 4.258 4.258 4.351 -0.093 RESID 47 (S): C 177.483 177.483 176.517 0.966 RESID 47 (S): CA 62.328 62.328 61.237 1.091 RESID 47 (S): CB 63.154 63.154 63.232 -0.078 RESID 47 (S): H 7.961 7.961 7.896 0.065 RESID 48 (M): N 122.349 122.349 120.792 1.557 RESID 48 (M): HA 4.376 4.376 4.284 0.092 RESID 48 (M): C 177.798 177.798 178.244 -0.446 RESID 48 (M): CA 58.198 58.198 57.770 0.428 RESID 48 (M): CB 32.102 32.102 31.781 0.321 RESID 48 (M): H 8.508 8.508 8.236 0.272 RESID 49 (V): N 122.061 122.061 116.235 5.826 RESID 49 (V): HA 3.442 3.442 3.687 -0.245 RESID 49 (V): C 177.910 177.910 177.688 0.222 RESID 49 (V): CA 67.923 67.923 66.429 1.494 RESID 49 (V): CB 31.759 31.759 30.738 1.020 RESID 49 (V): H 8.541 8.541 7.487 1.054 RESID 50 (Q): N 118.465 118.465 119.844 -1.379 RESID 50 (Q): HA 4.057 4.057 3.964 0.093 RESID 50 (Q): C 179.449 179.449 178.242 1.207 RESID 50 (Q): CA 59.025 59.025 59.416 -0.391 RESID 50 (Q): CB 28.007 28.007 28.487 -0.480 RESID 50 (Q): H 8.165 8.165 7.664 0.501 RESID 51 (S): N 117.659 117.659 116.430 1.229 RESID 51 (S): HA 3.854 3.854 4.186 -0.332 RESID 51 (S): C 176.374 176.374 176.731 -0.357 RESID 51 (S): CA 62.642 62.642 61.874 0.768 RESID 51 (S): CB 63.039 63.039 62.937 0.102 RESID 51 (S): H 8.199 8.199 7.897 0.302 RESID 52 (I): N 122.930 122.930 122.331 0.599 RESID 52 (I): HA 3.380 3.380 3.571 -0.191 RESID 52 (I): C 178.684 178.684 177.803 0.881 RESID 52 (I): CA 66.315 66.315 65.325 0.991 RESID 52 (I): CB 37.548 37.548 37.819 -0.272 RESID 52 (I): H 8.068 8.068 8.209 -0.141 RESID 53 (Q): N 118.774 118.774 118.858 -0.084 RESID 53 (Q): HA 3.913 3.913 3.957 -0.044 RESID 53 (Q): C 179.014 179.014 178.736 0.278 RESID 53 (Q): CA 59.168 59.168 59.260 -0.092 RESID 53 (Q): CB 28.017 28.017 28.487 -0.470 RESID 53 (Q): H 8.459 8.459 8.148 0.311 RESID 54 (S): N 115.452 115.452 116.263 -0.811 RESID 54 (S): HA 4.294 4.294 4.235 0.059 RESID 54 (S): C 176.822 176.822 176.605 0.217 RESID 54 (S): CA 61.276 61.276 62.071 -0.795 RESID 54 (S): CB 62.873 62.873 62.837 0.036 RESID 54 (S): H 8.330 8.330 7.883 0.447 RESID 55 (L): N 121.066 121.066 121.463 -0.397 RESID 55 (L): HA 3.981 3.981 4.175 -0.194 RESID 55 (L): C 179.434 179.434 178.331 1.103 RESID 55 (L): CA 57.976 57.976 57.273 0.703 RESID 55 (L): CB 42.606 42.606 41.545 1.061 RESID 55 (L): H 8.211 8.211 7.735 0.476 RESID 56 (A): N 122.497 122.497 123.024 -0.527 RESID 56 (A): HA 4.149 4.149 4.140 0.009 RESID 56 (A): C 180.530 180.530 180.263 0.267 RESID 56 (A): CA 55.069 55.069 54.752 0.317 RESID 56 (A): CB 17.962 17.962 18.134 -0.172 RESID 56 (A): H 8.902 8.902 8.293 0.609 RESID 57 (A): N 122.922 122.922 120.645 2.277 RESID 57 (A): HA 4.157 4.157 4.107 0.050 RESID 57 (A): C 179.344 179.344 179.152 0.192 RESID 57 (A): CA 54.998 54.998 54.423 0.575 RESID 57 (A): CB 18.029 18.029 18.590 -0.561 RESID 57 (A): H 8.140 8.140 7.835 0.305 RESID 58 (Q): N 113.359 113.359 115.608 -2.249 RESID 58 (Q): HA 4.362 4.362 4.367 -0.005 RESID 58 (Q): C 176.612 176.612 175.980 0.632 RESID 58 (Q): CA 55.598 55.598 55.065 0.533 RESID 58 (Q): CB 31.075 31.075 29.294 1.781 RESID 58 (Q): H 7.415 7.415 7.761 -0.346 RESID 59 (G): N 109.012 109.012 107.598 1.414 RESID 59 (G): C 174.856 174.856 175.205 -0.349 RESID 59 (G): CA 46.761 46.761 45.487 1.274 RESID 59 (G): H 7.979 7.979 7.561 0.418 RESID 60 (R): N 115.906 115.906 117.281 -1.375 RESID 60 (R): HA 4.602 4.602 4.447 0.155 RESID 60 (R): C 175.847 175.847 176.290 -0.443 RESID 60 (R): CA 55.808 55.808 55.303 0.505 RESID 60 (R): CB 32.406 32.406 30.349 2.057 RESID 60 (R): H 8.126 8.126 8.504 -0.378 RESID 61 (T): N 107.985 107.985 113.754 -5.769 RESID 61 (T): HA 4.125 4.125 4.427 -0.302 RESID 61 (T): C 173.654 173.654 173.797 -0.143 RESID 61 (T): CA 62.194 62.194 61.436 0.758 RESID 61 (T): CB 69.512 69.512 69.939 -0.427 RESID 61 (T): H 7.663 7.663 7.440 0.223 RESID 62 (S): N 113.733 113.733 116.347 -2.614 RESID 62 (S): HA 4.973 4.973 4.677 0.296 RESID 62 (S): C 173.207 173.207 173.275 -0.068 RESID 62 (S): CA 56.343 56.343 55.495 0.848 RESID 62 (S): CB 63.992 63.992 65.163 -1.171 RESID 62 (S): H 7.057 7.057 7.817 -0.760 RESID 63 (P): HA 4.702 4.702 4.532 0.170 RESID 63 (P): CA 66.300 66.300 65.297 1.003 RESID 63 (P): CB 32.236 32.236 32.236 0.000 RESID 64 (N): N 114.886 114.886 114.340 0.546 RESID 64 (N): HA 4.402 4.402 4.936 -0.534 RESID 64 (N): CA 56.251 56.251 54.719 1.532 RESID 64 (N): CB 38.037 38.037 38.854 -0.817 RESID 64 (N): H 8.642 8.642 7.928 0.714 RESID 65 (K): N 119.774 119.774 122.002 -2.228 RESID 65 (K): HA 3.806 3.806 4.264 -0.458 RESID 65 (K): C 178.999 178.999 178.240 0.759 RESID 65 (K): CA 60.878 60.878 58.291 2.587 RESID 65 (K): CB 33.237 33.237 32.575 0.662 RESID 65 (K): H 7.882 7.882 7.690 0.192 RESID 66 (L): N 117.686 117.686 119.162 -1.476 RESID 66 (L): HA 4.022 4.022 4.024 -0.002 RESID 66 (L): C 178.928 178.928 178.444 0.484 RESID 66 (L): CA 57.917 57.917 57.168 0.749 RESID 66 (L): CB 41.533 41.533 41.722 -0.189 RESID 66 (L): H 8.666 8.666 8.612 0.054 RESID 67 (Q): N 124.469 124.469 119.394 5.075 RESID 67 (Q): HA 3.292 3.292 3.205 0.087 RESID 67 (Q): C 178.789 178.789 177.553 1.236 RESID 67 (Q): CA 59.891 59.891 58.949 0.942 RESID 67 (Q): CB 28.159 28.159 28.259 -0.100 RESID 67 (Q): H 8.997 8.997 7.729 1.268 RESID 68 (A): N 121.986 121.986 121.101 0.885 RESID 68 (A): HA 3.810 3.810 4.073 -0.263 RESID 68 (A): C 180.320 180.320 179.699 0.621 RESID 68 (A): CA 55.503 55.503 54.583 0.920 RESID 68 (A): CB 18.212 18.212 17.934 0.278 RESID 68 (A): H 7.427 7.427 7.648 -0.221 RESID 69 (L): N 118.881 118.881 116.110 2.771 RESID 69 (L): HA 4.052 4.052 4.154 -0.102 RESID 69 (L): C 178.864 178.864 178.404 0.460 RESID 69 (L): CA 57.747 57.747 56.842 0.905 RESID 69 (L): CB 41.894 41.894 40.489 1.405 RESID 69 (L): H 8.143 8.143 7.634 0.509 RESID 70 (N): N 119.848 119.848 119.023 0.825 RESID 70 (N): HA 4.391 4.391 4.493 -0.102 RESID 70 (N): C 177.483 177.483 177.320 0.163 RESID 70 (N): CA 57.784 57.784 56.256 1.528 RESID 70 (N): CB 39.472 39.472 38.772 0.700 RESID 70 (N): H 8.456 8.456 7.816 0.640 RESID 71 (M): N 118.843 118.843 118.527 0.316 RESID 71 (M): HA 4.769 4.769 4.377 0.392 RESID 71 (M): C 178.279 178.279 178.404 -0.125 RESID 71 (M): CA 56.415 56.415 56.452 -0.036 RESID 71 (M): CB 29.788 29.788 31.339 -1.551 RESID 71 (M): H 7.757 7.757 7.580 0.177 RESID 72 (A): N 126.265 126.265 123.237 3.028 RESID 72 (A): HA 4.242 4.242 4.167 0.075 RESID 72 (A): C 179.059 179.059 179.015 0.044 RESID 72 (A): CA 55.126 55.126 55.057 0.069 RESID 72 (A): CB 18.923 18.923 18.149 0.774 RESID 72 (A): H 8.559 8.559 8.277 0.282 RESID 73 (F): N 118.887 118.887 120.068 -1.181 RESID 73 (F): HA 4.063 4.063 4.487 -0.424 RESID 73 (F): C 177.258 177.258 177.141 0.117 RESID 73 (F): CA 61.072 61.072 59.809 1.263 RESID 73 (F): CB 39.305 39.305 39.119 0.186 RESID 73 (F): H 8.337 8.337 7.381 0.956 RESID 74 (A): N 122.360 122.360 121.373 0.987 RESID 74 (A): HA 3.231 3.231 3.646 -0.415 RESID 74 (A): C 179.374 179.374 179.358 0.016 RESID 74 (A): CA 55.816 55.816 54.894 0.922 RESID 74 (A): CB 18.881 18.881 18.308 0.573 RESID 74 (A): H 8.540 8.540 8.024 0.516 RESID 75 (S): N 112.265 112.265 114.122 -1.857 RESID 75 (S): HA 3.858 3.858 4.276 -0.418 RESID 75 (S): CA 62.251 62.251 61.735 0.516 RESID 75 (S): CB 62.874 62.874 63.024 -0.150 RESID 75 (S): H 8.859 8.859 8.269 0.590 RESID 76 (S): N 118.859 118.859 118.078 0.781 RESID 76 (S): HA 3.964 3.964 4.123 -0.159 RESID 76 (S): CA 63.066 63.066 61.288 1.778 RESID 76 (S): CB 63.377 63.377 62.736 0.641 RESID 76 (S): H 8.065 8.065 7.419 0.646 RESID 77 (M): N 120.030 120.030 120.469 -0.439 RESID 77 (M): HA 4.234 4.234 4.177 0.057 RESID 77 (M): C 178.354 178.354 178.468 -0.114 RESID 77 (M): CA 57.167 57.167 57.000 0.167 RESID 77 (M): CB 32.728 32.728 31.105 1.623 RESID 77 (M): H 7.397 7.397 7.812 -0.415 RESID 78 (A): N 119.880 119.880 121.881 -2.001 RESID 78 (A): HA 3.903 3.903 4.035 -0.132 RESID 78 (A): C 178.354 178.354 179.112 -0.758 RESID 78 (A): CA 55.140 55.140 55.377 -0.237 RESID 78 (A): CB 19.101 19.101 18.202 0.899 RESID 78 (A): H 7.908 7.908 7.663 0.245 RESID 79 (E): N 117.907 117.907 120.402 -2.495 RESID 79 (E): HA 3.939 3.939 4.025 -0.086 RESID 79 (E): C 178.894 178.894 178.881 0.013 RESID 79 (E): CA 59.700 59.700 59.365 0.335 RESID 79 (E): CB 29.647 29.647 29.300 0.347 RESID 79 (E): H 8.576 8.576 7.738 0.838 RESID 80 (I): N 121.918 121.918 119.018 2.900 RESID 80 (I): HA 3.602 3.602 3.732 -0.130 RESID 80 (I): C 179.014 179.014 178.122 0.892 RESID 80 (I): CA 65.131 65.131 64.666 0.465 RESID 80 (I): CB 37.625 37.625 37.337 0.288 RESID 80 (I): H 8.065 8.065 7.835 0.230 RESID 81 (A): N 120.266 120.266 122.900 -2.634 RESID 81 (A): HA 4.148 4.148 4.626 -0.478 RESID 81 (A): C 177.258 177.258 179.203 -1.945 RESID 81 (A): CA 55.140 55.140 54.848 0.292 RESID 81 (A): CB 19.155 19.155 18.793 0.362 RESID 81 (A): H 8.169 8.169 7.695 0.474 RESID 82 (A): N 114.813 114.813 120.192 -5.379 RESID 82 (A): HA 4.051 4.051 4.151 -0.100 RESID 82 (A): C 177.693 177.693 179.780 -2.087 RESID 82 (A): CA 53.767 53.767 54.664 -0.897 RESID 82 (A): CB 20.999 20.999 18.620 2.379 RESID 82 (A): H 8.019 8.019 8.394 -0.375 RESID 83 (S): N 110.140 110.140 113.206 -3.066 RESID 83 (S): HA 4.415 4.415 4.373 0.042 RESID 83 (S): C 174.856 174.856 175.121 -0.265 RESID 83 (S): CA 59.772 59.772 61.097 -1.325 RESID 83 (S): CB 64.952 64.952 64.159 0.793 RESID 83 (S): H 7.823 7.823 7.992 -0.169 RESID 84 (E): N 120.696 120.696 119.267 1.429 RESID 84 (E): HA 4.501 4.501 4.585 -0.084 RESID 84 (E): C 176.597 176.597 175.308 1.289 RESID 84 (E): CA 56.596 56.596 54.748 1.848 RESID 84 (E): CB 28.537 28.537 31.994 -3.457 RESID 84 (E): H 7.666 7.666 8.243 -0.577 RESID 85 (E): N 124.951 124.951 117.866 7.085 RESID 85 (E): HA 4.262 4.262 4.359 -0.097 RESID 85 (E): C 177.258 177.258 175.147 2.111 RESID 85 (E): CA 56.845 56.845 55.021 1.824 RESID 85 (E): CB 30.803 30.803 32.075 -1.272 RESID 85 (E): H 8.735 8.735 8.380 0.355 RESID 86 (G): N 110.356 110.356 105.625 4.731 RESID 86 (G): C 174.856 174.856 174.439 0.417 RESID 86 (G): CA 44.390 44.390 44.837 -0.447 RESID 86 (G): H 8.609 8.609 8.268 0.341 RESID 87 (G): N 107.569 107.569 107.897 -0.328 RESID 87 (G): C 174.436 174.436 174.907 -0.471 RESID 87 (G): CA 44.260 44.260 44.753 -0.493 RESID 87 (G): H 7.931 7.931 7.852 0.079 RESID 88 (G): N 109.889 109.889 109.007 0.882 RESID 88 (G): C 173.325 173.325 173.893 -0.568 RESID 88 (G): CA 45.166 45.166 44.360 0.806 RESID 88 (G): H 8.650 8.650 7.472 1.178 RESID 89 (S): N 114.731 114.731 117.168 -2.437 RESID 89 (S): HA 4.411 4.411 4.307 0.104 RESID 89 (S): C 175.066 175.066 176.100 -1.034 RESID 89 (S): CA 57.363 57.363 58.209 -0.846 RESID 89 (S): CB 62.483 62.483 64.308 -1.825 RESID 89 (S): H 8.640 8.640 7.767 0.873 RESID 90 (L): N 123.210 123.210 123.695 -0.485 RESID 90 (L): HA 3.975 3.975 4.006 -0.031 RESID 90 (L): C 179.434 179.434 178.549 0.885 RESID 90 (L): CA 58.343 58.343 58.454 -0.111 RESID 90 (L): CB 41.364 41.364 41.808 -0.444 RESID 90 (L): H 8.976 8.976 8.682 0.294 RESID 91 (S): N 115.789 115.789 113.384 2.405 RESID 91 (S): HA 4.149 4.149 4.352 -0.203 RESID 91 (S): C 177.325 177.325 176.253 1.072 RESID 91 (S): CA 61.794 61.794 61.824 -0.030 RESID 91 (S): CB 62.276 62.276 62.247 0.029 RESID 91 (S): H 8.612 8.612 8.494 0.118 RESID 92 (T): N 122.677 122.677 119.292 3.385 RESID 92 (T): HA 3.919 3.919 4.082 -0.163 RESID 92 (T): C 176.162 176.162 176.567 -0.405 RESID 92 (T): CA 66.719 66.719 66.037 0.682 RESID 92 (T): CB 68.236 68.236 68.351 -0.115 RESID 92 (T): H 7.871 7.871 8.014 -0.143 RESID 93 (K): N 119.820 119.820 120.368 -0.548 RESID 93 (K): HA 3.569 3.569 3.813 -0.244 RESID 93 (K): CA 60.652 60.652 59.433 1.219 RESID 93 (K): CB 33.728 33.728 31.510 2.218 RESID 93 (K): H 8.263 8.263 8.199 0.064 RESID 94 (T): N 113.759 113.759 116.798 -3.039 RESID 94 (T): HA 3.692 3.692 4.197 -0.505 RESID 94 (T): C 177.033 177.033 176.680 0.353 RESID 94 (T): CA 68.122 68.122 66.735 1.387 RESID 94 (T): CB 68.342 68.342 68.361 -0.019 RESID 94 (T): H 8.448 8.448 7.634 0.814 RESID 95 (S): N 117.547 117.547 116.992 0.555 RESID 95 (S): HA 4.262 4.262 4.274 -0.012 RESID 95 (S): C 177.828 177.828 176.865 0.963 RESID 95 (S): CA 61.758 61.758 61.249 0.509 RESID 95 (S): CB 62.667 62.667 62.636 0.031 RESID 95 (S): H 8.173 8.173 8.419 -0.246 RESID 96 (S): N 121.366 121.366 118.659 2.707 RESID 96 (S): HA 4.035 4.035 4.302 -0.267 RESID 96 (S): CA 62.467 62.467 62.571 -0.104 RESID 96 (S): CB 61.755 61.755 63.148 -1.393 RESID 96 (S): H 8.830 8.830 7.793 1.037 RESID 97 (I): N 121.943 121.943 121.607 0.336 RESID 97 (I): HA 3.809 3.809 3.884 -0.075 RESID 97 (I): C 177.693 177.693 177.742 -0.049 RESID 97 (I): CA 66.042 66.042 65.348 0.694 RESID 97 (I): CB 37.536 37.536 37.766 -0.230 RESID 97 (I): H 8.380 8.380 7.805 0.575 RESID 98 (A): N 122.507 122.507 122.671 -0.164 RESID 98 (A): HA 4.040 4.040 4.034 0.006 RESID 98 (A): C 180.740 180.740 179.708 1.032 RESID 98 (A): CA 56.388 56.388 55.689 0.699 RESID 98 (A): CB 18.154 18.154 18.065 0.089 RESID 98 (A): H 8.624 8.624 8.236 0.388 RESID 99 (S): N 115.850 115.850 114.510 1.340 RESID 99 (S): HA 4.325 4.325 4.322 0.003 RESID 99 (S): C 177.168 177.168 176.567 0.601 RESID 99 (S): CA 61.867 61.867 61.066 0.801 RESID 99 (S): CB 63.200 63.200 62.859 0.341 RESID 99 (S): H 8.667 8.667 8.057 0.610 RESID 100 (A): N 124.410 124.410 125.725 -1.315 RESID 100 (A): HA 4.142 4.142 4.791 -0.649 RESID 100 (A): CA 55.388 55.388 54.780 0.608 RESID 100 (A): CB 18.627 18.627 18.347 0.280 RESID 100 (A): H 8.744 8.744 7.993 0.751 RESID 101 (M): N 119.346 119.346 117.127 2.219 RESID 101 (M): HA 4.368 4.368 4.339 0.029 RESID 101 (M): CA 59.163 59.163 57.462 1.701 RESID 101 (M): CB 33.233 33.233 31.968 1.265 RESID 101 (M): H 9.152 9.152 8.920 0.232 RESID 102 (S): N 117.124 117.124 115.646 1.478 RESID 102 (S): HA 4.382 4.382 4.520 -0.138 RESID 102 (S): CA 63.424 63.424 62.410 1.014 RESID 102 (S): CB 62.639 62.639 63.108 -0.470 RESID 102 (S): H 8.766 8.766 8.108 0.658 RESID 103 (N): N 118.601 118.601 118.469 0.132 RESID 103 (N): HA 4.466 4.466 4.626 -0.160 RESID 103 (N): CA 56.639 56.639 55.404 1.235 RESID 103 (N): CB 38.307 38.307 38.447 -0.140 RESID 103 (N): H 8.298 8.298 8.301 -0.003 RESID 104 (A): N 122.821 122.821 121.464 1.357 RESID 104 (A): HA 4.239 4.239 4.057 0.182 RESID 104 (A): C 181.701 181.701 179.041 2.660 RESID 104 (A): CA 55.272 55.272 54.397 0.875 RESID 104 (A): CB 18.174 18.174 18.325 -0.151 RESID 104 (A): H 7.969 7.969 7.385 0.584 RESID 105 (F): N 119.585 119.585 117.598 1.987 RESID 105 (F): HA 4.208 4.208 4.578 -0.370 RESID 105 (F): C 179.224 179.224 178.020 1.204 RESID 105 (F): CA 64.122 64.122 61.062 3.060 RESID 105 (F): CB 39.567 39.567 38.941 0.626 RESID 105 (F): H 8.647 8.647 7.742 0.905 RESID 106 (L): N 121.925 121.925 116.207 5.718 RESID 106 (L): HA 3.699 3.699 4.190 -0.491 RESID 106 (L): C 179.074 179.074 178.838 0.236 RESID 106 (L): CA 59.055 59.055 56.700 2.355 RESID 106 (L): CB 41.462 41.462 41.131 0.331 RESID 106 (L): H 8.450 8.450 7.760 0.690 RESID 107 (Q): N 115.214 115.214 118.167 -2.953 RESID 107 (Q): HA 4.102 4.102 4.349 -0.247 RESID 107 (Q): C 176.822 176.822 177.649 -0.827 RESID 107 (Q): CA 57.586 57.586 57.945 -0.359 RESID 107 (Q): CB 29.279 29.279 29.043 0.236 RESID 107 (Q): H 8.444 8.444 8.013 0.431 RESID 108 (T): N 109.014 109.014 113.453 -4.439 RESID 108 (T): HA 4.369 4.369 4.315 0.054 RESID 108 (T): C 175.952 175.952 176.213 -0.261 RESID 108 (T): CA 63.658 63.658 64.523 -0.865 RESID 108 (T): CB 70.179 70.179 69.215 0.965 RESID 108 (T): H 7.631 7.631 7.930 -0.299 RESID 109 (T): N 110.844 110.844 113.391 -2.547 RESID 109 (T): HA 4.477 4.477 4.438 0.039 RESID 109 (T): C 176.162 176.162 176.088 0.074 RESID 109 (T): CA 61.728 61.728 62.224 -0.495 RESID 109 (T): CB 70.659 70.659 70.293 0.366 RESID 109 (T): H 8.623 8.623 7.838 0.785 RESID 110 (G): N 109.549 109.549 110.205 -0.656 RESID 110 (G): C 172.889 172.889 173.214 -0.325 RESID 110 (G): CA 45.543 45.543 44.922 0.621 RESID 110 (G): H 8.113 8.113 8.360 -0.247 RESID 111 (V): N 118.903 118.903 118.804 0.099 RESID 111 (V): HA 4.256 4.256 4.482 -0.226 RESID 111 (V): C 174.421 174.421 174.053 0.368 RESID 111 (V): CA 60.761 60.761 60.042 0.719 RESID 111 (V): CB 35.510 35.510 34.660 0.850 RESID 111 (V): H 7.724 7.724 7.616 0.108 RESID 112 (V): N 124.398 124.398 124.193 0.205 RESID 112 (V): HA 3.233 3.233 3.983 -0.750 RESID 112 (V): C 174.646 174.646 174.394 0.252 RESID 112 (V): CA 63.735 63.735 61.186 2.549 RESID 112 (V): CB 32.806 32.806 33.048 -0.242 RESID 112 (V): H 8.627 8.627 8.332 0.295 RESID 113 (N): HA 4.569 4.569 4.720 -0.151 RESID 113 (N): CA 51.207 51.207 51.943 -0.736 RESID 113 (N): CB 38.381 38.381 39.277 -0.896 RESID 114 (Q): N 125.364 125.364 125.246 0.118 RESID 114 (Q): HA 3.940 3.940 4.176 -0.236 RESID 114 (Q): C 174.811 174.811 175.124 -0.313 RESID 114 (Q): CA 59.636 59.636 61.339 -1.702 RESID 114 (Q): CB 26.092 26.092 27.035 -0.943 RESID 114 (Q): H 8.731 8.731 8.916 -0.185 RESID 115 (P): HA 4.268 4.268 4.309 -0.041 RESID 115 (P): CA 66.661 66.661 65.816 0.845 RESID 115 (P): CB 31.197 31.197 31.477 -0.280 RESID 116 (F): N 118.102 118.102 119.369 -1.267 RESID 116 (F): HA 4.261 4.261 4.271 -0.010 RESID 116 (F): C 176.597 176.597 177.670 -1.073 RESID 116 (F): CA 61.290 61.290 61.674 -0.384 RESID 116 (F): CB 39.580 39.580 39.528 0.052 RESID 116 (F): H 7.712 7.712 8.030 -0.318 RESID 117 (I): N 118.950 118.950 117.670 1.280 RESID 117 (I): HA 3.654 3.654 3.853 -0.199 RESID 117 (I): C 178.789 178.789 178.206 0.583 RESID 117 (I): CA 64.640 64.640 63.543 1.097 RESID 117 (I): CB 36.514 36.514 36.702 -0.188 RESID 117 (I): H 7.747 7.747 7.704 0.043 RESID 118 (N): N 119.204 119.204 118.826 0.378 RESID 118 (N): HA 4.367 4.367 4.483 -0.116 RESID 118 (N): C 177.033 177.033 177.994 -0.961 RESID 118 (N): CA 55.781 55.781 56.089 -0.308 RESID 118 (N): CB 37.485 37.485 38.050 -0.565 RESID 118 (N): H 8.847 8.847 7.993 0.854 RESID 119 (E): N 120.684 120.684 119.828 0.856 RESID 119 (E): HA 3.965 3.965 4.051 -0.086 RESID 119 (E): C 178.564 178.564 178.621 -0.057 RESID 119 (E): CA 59.114 59.114 58.512 0.602 RESID 119 (E): CB 28.518 28.518 28.798 -0.280 RESID 119 (E): H 8.081 8.081 7.959 0.122 RESID 120 (I): N 118.037 118.037 118.350 -0.313 RESID 120 (I): HA 3.572 3.572 3.717 -0.145 RESID 120 (I): C 178.279 178.279 178.044 0.235 RESID 120 (I): CA 63.098 63.098 64.020 -0.922 RESID 120 (I): CB 35.252 35.252 36.257 -1.005 RESID 120 (I): H 7.948 7.948 7.558 0.390 RESID 121 (T): N 113.671 113.671 111.809 1.862 RESID 121 (T): HA 3.804 3.804 4.017 -0.213 RESID 121 (T): C 177.258 177.258 176.651 0.607 RESID 121 (T): CA 66.771 66.771 65.858 0.913 RESID 121 (T): CB 68.293 68.293 68.157 0.136 RESID 121 (T): H 8.345 8.345 7.708 0.637 RESID 122 (Q): N 121.849 121.849 120.797 1.052 RESID 122 (Q): HA 3.999 3.999 4.078 -0.079 RESID 122 (Q): C 179.014 179.014 178.166 0.848 RESID 122 (Q): CA 58.766 58.766 58.387 0.379 RESID 122 (Q): CB 28.432 28.432 28.500 -0.068 RESID 122 (Q): H 7.589 7.589 7.446 0.143 RESID 123 (L): N 120.855 120.855 120.538 0.317 RESID 123 (L): HA 3.418 3.418 3.656 -0.238 RESID 123 (L): C 178.354 178.354 178.777 -0.423 RESID 123 (L): CA 57.816 57.816 57.592 0.224 RESID 123 (L): CB 40.851 40.851 41.678 -0.827 RESID 123 (L): H 8.081 8.081 7.682 0.399 RESID 124 (V): N 115.864 115.864 117.262 -1.398 RESID 124 (V): HA 3.350 3.350 3.803 -0.453 RESID 124 (V): C 177.453 177.453 178.517 -1.064 RESID 124 (V): CA 67.473 67.473 66.102 1.371 RESID 124 (V): CB 31.606 31.606 31.397 0.209 RESID 124 (V): H 7.574 7.574 7.676 -0.102 RESID 125 (S): N 110.334 110.334 114.312 -3.978 RESID 125 (S): HA 4.054 4.054 4.252 -0.198 RESID 125 (S): C 175.937 175.937 176.152 -0.215 RESID 125 (S): CA 61.763 61.763 60.880 0.883 RESID 125 (S): CB 62.864 62.864 63.324 -0.460 RESID 125 (S): H 6.950 6.950 7.282 -0.332 RESID 126 (M): N 121.750 121.750 119.939 1.811 RESID 126 (M): HA 3.951 3.951 4.087 -0.136 RESID 126 (M): C 179.254 179.254 178.322 0.932 RESID 126 (M): CA 59.246 59.246 58.976 0.270 RESID 126 (M): CB 33.265 33.265 31.998 1.267 RESID 126 (M): H 8.113 8.113 7.945 0.168 RESID 127 (F): N 118.909 118.909 118.088 0.821 RESID 127 (F): HA 4.643 4.643 4.324 0.319 RESID 127 (F): C 178.128 178.128 177.919 0.209 RESID 127 (F): CA 56.759 56.759 59.805 -3.046 RESID 127 (F): CB 37.061 37.061 37.253 -0.192 RESID 127 (F): H 8.791 8.791 7.403 1.388 RESID 128 (A): N 122.620 122.620 120.020 2.600 RESID 128 (A): HA 4.176 4.176 4.194 -0.018 RESID 128 (A): C 178.789 178.789 178.266 0.523 RESID 128 (A): CA 54.665 54.665 54.119 0.546 RESID 128 (A): CB 19.165 19.165 18.430 0.735 RESID 128 (A): H 8.235 8.235 7.783 0.452 RESID 129 (Q): N 116.507 116.507 117.071 -0.564 RESID 129 (Q): HA 4.225 4.225 4.233 -0.008 RESID 129 (Q): C 177.258 177.258 177.836 -0.578 RESID 129 (Q): CA 57.018 57.018 57.547 -0.529 RESID 129 (Q): CB 29.125 29.125 29.162 -0.037 RESID 129 (Q): H 7.715 7.715 7.526 0.190 RESID 130 (A): N 122.020 122.020 121.104 0.916 RESID 130 (A): HA 4.220 4.220 4.223 -0.003 RESID 130 (A): C 178.564 178.564 178.843 -0.279 RESID 130 (A): CA 53.806 53.806 53.295 0.511 RESID 130 (A): CB 18.960 18.960 19.241 -0.281 RESID 130 (A): H 7.775 7.775 7.625 0.150 RESID 131 (G): N 106.006 106.006 106.336 -0.330 RESID 131 (G): C 173.970 173.970 175.480 -1.510 RESID 131 (G): CA 46.113 46.113 46.394 -0.281 RESID 131 (G): H 8.110 8.110 8.512 -0.402 RESID 132 (M): N 118.637 118.637 116.511 2.126 RESID 132 (M): HA 4.401 4.401 4.467 -0.066 RESID 132 (M): C 175.952 175.952 175.833 0.119 RESID 132 (M): CA 56.375 56.375 55.672 0.703 RESID 132 (M): CB 32.939 32.939 30.950 1.989 RESID 132 (M): H 7.945 7.945 8.210 -0.265 RESID 133 (N): N 117.955 117.955 117.462 0.493 RESID 133 (N): HA 4.771 4.771 4.579 0.192 RESID 133 (N): C 174.646 174.646 176.045 -1.399 RESID 133 (N): CA 53.488 53.488 54.336 -0.848 RESID 133 (N): CB 39.376 39.376 38.037 1.339 RESID 133 (N): H 8.283 8.283 7.767 0.516 RESID 134 (D): N 120.891 120.891 121.285 -0.394 RESID 134 (D): HA 4.619 4.619 4.528 0.091 RESID 134 (D): C 176.162 176.162 176.455 -0.293 RESID 134 (D): CA 54.401 54.401 55.828 -1.427 RESID 134 (D): CB 41.173 41.173 41.585 -0.412 RESID 134 (D): H 8.192 8.192 7.878 0.314 RESID 135 (V): N 119.737 119.737 116.512 3.225 RESID 135 (V): HA 4.180 4.180 3.644 0.536 RESID 135 (V): C 176.162 176.162 175.071 1.091 RESID 135 (V): CA 62.146 62.146 63.538 -1.392 RESID 135 (V): CB 32.730 32.730 29.318 3.412 RESID 135 (V): H 8.056 8.056 8.058 -0.002 RESID 136 (S): N 119.689 119.689 108.799 10.890 RESID 136 (S): HA 4.427 4.427 4.087 0.340 RESID 136 (S): C 173.325 173.325 174.130 -0.805 RESID 136 (S): CA 58.351 58.351 59.842 -1.491 RESID 136 (S): CB 64.031 64.031 61.003 3.028 RESID 136 (S): H 8.355 8.355 8.568 -0.213 N HA C CA CB H RESID 4 (N): 0.797 0.234 ----- 0.204 0.653 -0.041 RESID 5 (S): 0.865 -0.044 ----- 0.661 -0.308 0.383 RESID 6 (H): 0.488 0.140 ----- -1.359 -0.956 -0.028 RESID 7 (T): 0.135 -0.291 0.748 1.292 0.261 -0.037 RESID 8 (T): 0.900 0.031 -0.263 1.212 -7.676 0.338 RESID 9 (P): ----- -0.218 ----- -1.026 -0.475 ----- RESID 10 (W): -3.613 -0.386 -0.486 0.775 -0.794 -0.338 RESID 11 (T): -3.189 -0.171 0.381 0.727 0.542 -0.224 RESID 12 (N): -2.854 -0.517 -0.753 1.793 -0.455 -0.255 RESID 13 (P): ----- -0.149 ----- 0.047 0.143 ----- RESID 14 (G): 0.547 ----- -0.303 0.259 ----- 0.467 RESID 15 (L): 0.424 0.020 -0.591 0.528 0.667 -0.945 RESID 16 (A): 1.088 0.014 -0.161 0.889 0.611 -0.420 RESID 17 (E): -0.540 -0.227 -0.629 0.551 -0.790 0.002 RESID 18 (N): -1.452 -0.150 1.195 -0.841 -0.490 -0.106 RESID 19 (F): 2.871 -0.219 0.282 0.562 0.782 0.877 RESID 20 (M): 2.190 -0.435 1.153 0.840 1.173 0.102 RESID 21 (N): -1.270 -0.064 0.690 0.304 0.292 0.219 RESID 22 (S): 1.292 -0.163 3.376 1.708 -0.252 0.084 RESID 23 (F): 0.120 -0.561 -0.539 2.075 -1.665 0.943 RESID 24 (M): 0.976 0.409 1.564 -0.129 0.624 -0.495 RESID 25 (Q): 2.092 -0.225 1.936 0.598 0.726 0.549 RESID 26 (G): -0.382 ----- 0.510 1.231 ----- 0.191 RESID 27 (L): -1.249 -0.344 0.597 0.847 0.087 0.336 RESID 28 (S): -3.805 -0.210 -0.970 1.151 0.123 -0.281 RESID 29 (S): -1.336 0.117 -0.317 -0.793 0.619 -0.134 RESID 30 (M): 0.357 0.004 -1.458 2.149 0.098 0.210 RESID 31 (P): ----- 0.190 ----- -0.555 0.731 ----- RESID 32 (G): -1.092 ----- -0.747 -0.303 ----- 0.409 RESID 33 (F): -1.859 0.343 2.180 0.383 -0.223 0.703 RESID 34 (T): 0.507 -0.201 -0.553 0.548 -0.434 0.593 RESID 35 (A): -0.538 -0.181 0.769 1.174 -0.127 0.161 RESID 36 (S): 1.290 -0.145 0.917 0.547 -0.504 0.200 RESID 37 (Q): 2.196 -0.327 1.091 1.312 -0.950 -0.210 RESID 38 (L): -2.985 -0.099 1.507 -0.151 -0.291 0.042 RESID 39 (D): 2.130 0.176 1.946 -0.051 0.905 0.297 RESID 40 (D): 5.874 -0.297 0.678 2.503 -2.135 0.736 RESID 41 (M): -1.413 -0.400 -0.470 1.371 1.942 0.852 RESID 42 (S): 1.372 -0.006 1.162 0.429 0.036 0.297 RESID 43 (T): 0.253 -0.129 0.856 0.660 0.909 0.930 RESID 44 (I): 0.151 -0.309 0.488 -0.568 -1.324 0.184 RESID 45 (A): 1.778 0.025 0.100 1.236 -0.076 1.386 RESID 46 (Q): -0.391 -0.169 0.880 1.132 0.052 0.481 RESID 47 (S): -1.748 -0.093 0.966 1.091 -0.078 0.065 RESID 48 (M): 1.557 0.092 -0.446 0.428 0.321 0.272 RESID 49 (V): 5.826 -0.245 0.222 1.494 1.020 1.054 RESID 50 (Q): -1.379 0.093 1.207 -0.391 -0.480 0.501 RESID 51 (S): 1.229 -0.332 -0.357 0.768 0.102 0.302 RESID 52 (I): 0.599 -0.191 0.881 0.991 -0.272 -0.141 RESID 53 (Q): -0.084 -0.044 0.278 -0.092 -0.470 0.311 RESID 54 (S): -0.811 0.059 0.217 -0.795 0.036 0.447 RESID 55 (L): -0.397 -0.194 1.103 0.703 1.061 0.476 RESID 56 (A): -0.527 0.009 0.267 0.317 -0.172 0.609 RESID 57 (A): 2.277 0.050 0.192 0.575 -0.561 0.305 RESID 58 (Q): -2.249 -0.005 0.632 0.533 1.781 -0.346 RESID 59 (G): 1.414 ----- -0.349 1.274 ----- 0.418 RESID 60 (R): -1.375 0.155 -0.443 0.505 2.057 -0.378 RESID 61 (T): -5.769 -0.302 -0.143 0.758 -0.427 0.223 RESID 62 (S): -2.614 0.296 -0.068 0.848 -1.171 -0.760 RESID 63 (P): ----- 0.170 ----- 1.003 0.000 ----- RESID 64 (N): 0.546 -0.534 ----- 1.532 -0.817 0.714 RESID 65 (K): -2.228 -0.458 0.759 2.587 0.662 0.192 RESID 66 (L): -1.476 -0.002 0.484 0.749 -0.189 0.054 RESID 67 (Q): 5.075 0.087 1.236 0.942 -0.100 1.268 RESID 68 (A): 0.885 -0.263 0.621 0.920 0.278 -0.221 RESID 69 (L): 2.771 -0.102 0.460 0.905 1.405 0.509 RESID 70 (N): 0.825 -0.102 0.163 1.528 0.700 0.640 RESID 71 (M): 0.316 0.392 -0.125 -0.036 -1.551 0.177 RESID 72 (A): 3.028 0.075 0.044 0.069 0.774 0.282 RESID 73 (F): -1.181 -0.424 0.117 1.263 0.186 0.956 RESID 74 (A): 0.987 -0.415 0.016 0.922 0.573 0.516 RESID 75 (S): -1.857 -0.418 ----- 0.516 -0.150 0.590 RESID 76 (S): 0.781 -0.159 ----- 1.778 0.641 0.646 RESID 77 (M): -0.439 0.057 -0.114 0.167 1.623 -0.415 RESID 78 (A): -2.001 -0.132 -0.758 -0.237 0.899 0.245 RESID 79 (E): -2.495 -0.086 0.013 0.335 0.347 0.838 RESID 80 (I): 2.900 -0.130 0.892 0.465 0.288 0.230 RESID 81 (A): -2.634 -0.478 -1.945 0.292 0.362 0.474 RESID 82 (A): -5.379 -0.100 -2.087 -0.897 2.379 -0.375 RESID 83 (S): -3.066 0.042 -0.265 -1.325 0.793 -0.169 RESID 84 (E): 1.429 -0.084 1.289 1.848 -3.457 -0.577 RESID 85 (E): 7.085 -0.097 2.111 1.824 -1.272 0.355 RESID 86 (G): 4.731 ----- 0.417 -0.447 ----- 0.341 RESID 87 (G): -0.328 ----- -0.471 -0.493 ----- 0.079 RESID 88 (G): 0.882 ----- -0.568 0.806 ----- 1.178 RESID 89 (S): -2.437 0.104 -1.034 -0.846 -1.825 0.873 RESID 90 (L): -0.485 -0.031 0.885 -0.111 -0.444 0.294 RESID 91 (S): 2.405 -0.203 1.072 -0.030 0.029 0.118 RESID 92 (T): 3.385 -0.163 -0.405 0.682 -0.115 -0.143 RESID 93 (K): -0.548 -0.244 ----- 1.219 2.218 0.064 RESID 94 (T): -3.039 -0.505 0.353 1.387 -0.019 0.814 RESID 95 (S): 0.555 -0.012 0.963 0.509 0.031 -0.246 RESID 96 (S): 2.707 -0.267 ----- -0.104 -1.393 1.037 RESID 97 (I): 0.336 -0.075 -0.049 0.694 -0.230 0.575 RESID 98 (A): -0.164 0.006 1.032 0.699 0.089 0.388 RESID 99 (S): 1.340 0.003 0.601 0.801 0.341 0.610 RESID 100 (A): -1.315 -0.649 ----- 0.608 0.280 0.751 RESID 101 (M): 2.219 0.029 ----- 1.701 1.265 0.232 RESID 102 (S): 1.478 -0.138 ----- 1.014 -0.470 0.658 RESID 103 (N): 0.132 -0.160 ----- 1.235 -0.140 -0.003 RESID 104 (A): 1.357 0.182 2.660 0.875 -0.151 0.584 RESID 105 (F): 1.987 -0.370 1.204 3.060 0.626 0.905 RESID 106 (L): 5.718 -0.491 0.236 2.355 0.331 0.690 RESID 107 (Q): -2.953 -0.247 -0.827 -0.359 0.236 0.431 RESID 108 (T): -4.439 0.054 -0.261 -0.865 0.965 -0.299 RESID 109 (T): -2.547 0.039 0.074 -0.495 0.366 0.785 RESID 110 (G): -0.656 ----- -0.325 0.621 ----- -0.247 RESID 111 (V): 0.099 -0.226 0.368 0.719 0.850 0.108 RESID 112 (V): 0.205 -0.750 0.252 2.549 -0.242 0.295 RESID 113 (N): ----- -0.151 ----- -0.736 -0.896 ----- RESID 114 (Q): 0.118 -0.236 -0.313 -1.702 -0.943 -0.185 RESID 115 (P): ----- -0.041 ----- 0.845 -0.280 ----- RESID 116 (F): -1.267 -0.010 -1.073 -0.384 0.052 -0.318 RESID 117 (I): 1.280 -0.199 0.583 1.097 -0.188 0.043 RESID 118 (N): 0.378 -0.116 -0.961 -0.308 -0.565 0.854 RESID 119 (E): 0.856 -0.086 -0.057 0.602 -0.280 0.122 RESID 120 (I): -0.313 -0.145 0.235 -0.922 -1.005 0.390 RESID 121 (T): 1.862 -0.213 0.607 0.913 0.136 0.637 RESID 122 (Q): 1.052 -0.079 0.848 0.379 -0.068 0.143 RESID 123 (L): 0.317 -0.238 -0.423 0.224 -0.827 0.399 RESID 124 (V): -1.398 -0.453 -1.064 1.371 0.209 -0.102 RESID 125 (S): -3.978 -0.198 -0.215 0.883 -0.460 -0.332 RESID 126 (M): 1.811 -0.136 0.932 0.270 1.267 0.168 RESID 127 (F): 0.821 0.319 0.209 -3.046 -0.192 1.388 RESID 128 (A): 2.600 -0.018 0.523 0.546 0.735 0.452 RESID 129 (Q): -0.564 -0.008 -0.578 -0.529 -0.037 0.190 RESID 130 (A): 0.916 -0.003 -0.279 0.511 -0.281 0.150 RESID 131 (G): -0.330 ----- -1.510 -0.281 ----- -0.402 RESID 132 (M): 2.126 -0.066 0.119 0.703 1.989 -0.265 RESID 133 (N): 0.493 0.192 -1.399 -0.848 1.339 0.516 RESID 134 (D): -0.394 0.091 -0.293 -1.427 -0.412 0.314 RESID 135 (V): 3.225 0.536 1.091 -1.392 3.412 -0.002 RESID 136 (S): 10.890 0.340 -0.805 -1.491 3.028 -0.213 DATA CS_STAT_INFO N RMS: 2.403 ppm Count: 128 Average Difference: -0.259 +/- 2.398 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 144 Average Difference: 0.085 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 115 Average Difference: -0.228 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 134 Average Difference: -0.494 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 124 Average Difference: -0.061 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 128 Average Difference: -0.264 +/- 0.442 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 110.599 0.397 RESID 3 (G): CA 45.476 45.476 44.714 0.763 RESID 3 (G): H 8.591 8.591 8.021 0.570 RESID 4 (N): N 118.637 118.637 116.824 1.813 RESID 4 (N): HA 4.728 4.728 4.652 0.076 RESID 4 (N): CA 53.170 53.170 53.568 -0.398 RESID 4 (N): CB 39.064 39.064 39.444 -0.380 RESID 4 (N): H 8.318 8.318 8.405 -0.087 RESID 5 (S): N 116.285 116.285 115.557 0.728 RESID 5 (S): HA 4.352 4.352 4.629 -0.277 RESID 5 (S): CA 58.593 58.593 57.547 1.046 RESID 5 (S): CB 63.633 63.633 63.337 0.295 RESID 5 (S): H 8.280 8.280 7.996 0.284 RESID 6 (H): N 119.777 119.777 122.779 -3.002 RESID 6 (H): HA 4.738 4.738 4.573 0.165 RESID 6 (H): CA 55.344 55.344 57.515 -2.171 RESID 6 (H): CB 29.328 29.328 30.562 -1.234 RESID 6 (H): H 8.460 8.460 8.531 -0.071 RESID 7 (T): N 115.111 115.111 111.751 3.360 RESID 7 (T): HA 4.217 4.217 4.464 -0.247 RESID 7 (T): C 173.970 173.970 172.787 1.183 RESID 7 (T): CA 62.118 62.118 61.041 1.077 RESID 7 (T): CB 69.871 69.871 70.276 -0.405 RESID 7 (T): H 8.202 8.202 7.759 0.443 RESID 8 (T): N 113.695 113.695 114.766 -1.071 RESID 8 (T): HA 4.439 4.439 4.462 -0.023 RESID 8 (T): C 172.664 172.664 172.753 -0.089 RESID 8 (T): CA 58.847 58.847 59.200 -0.353 RESID 8 (T): CB 62.183 62.183 69.076 -6.893 RESID 8 (T): H 8.113 8.113 7.809 0.304 RESID 9 (P): HA 3.965 3.965 4.353 -0.388 RESID 9 (P): CA 63.436 63.436 64.678 -1.242 RESID 9 (P): CB 31.171 31.171 31.484 -0.313 RESID 10 (W): N 108.872 108.872 111.229 -2.357 RESID 10 (W): HA 4.589 4.589 4.958 -0.369 RESID 10 (W): C 175.817 175.817 175.706 0.111 RESID 10 (W): CA 55.172 55.172 54.757 0.415 RESID 10 (W): CB 26.975 26.975 28.376 -1.401 RESID 10 (W): H 6.511 6.511 7.104 -0.593 RESID 11 (T): N 113.736 113.736 116.911 -3.175 RESID 11 (T): HA 3.899 3.899 4.133 -0.234 RESID 11 (T): C 173.970 173.970 174.024 -0.054 RESID 11 (T): CA 65.731 65.731 64.767 0.964 RESID 11 (T): CB 69.609 69.609 68.946 0.663 RESID 11 (T): H 7.310 7.310 7.681 -0.371 RESID 12 (N): N 112.814 112.814 114.591 -1.777 RESID 12 (N): HA 4.672 4.672 4.969 -0.297 RESID 12 (N): C 172.889 172.889 173.189 -0.300 RESID 12 (N): CA 52.128 52.128 51.981 0.147 RESID 12 (N): CB 38.699 38.699 38.158 0.541 RESID 12 (N): H 7.234 7.234 7.470 -0.236 RESID 13 (P): HA 4.082 4.082 4.193 -0.111 RESID 13 (P): CA 65.642 65.642 65.989 -0.347 RESID 13 (P): CB 32.053 32.053 31.971 0.082 RESID 14 (G): N 107.424 107.424 103.579 3.845 RESID 14 (G): C 175.952 175.952 174.765 1.187 RESID 14 (G): CA 47.190 47.190 45.571 1.619 RESID 14 (G): H 8.288 8.288 8.449 -0.161 RESID 15 (L): N 122.906 122.906 118.726 4.180 RESID 15 (L): HA 4.030 4.030 4.518 -0.487 RESID 15 (L): C 178.564 178.564 176.957 1.607 RESID 15 (L): CA 57.876 57.876 55.379 2.497 RESID 15 (L): CB 42.316 42.316 43.612 -1.296 RESID 15 (L): H 7.956 7.956 7.434 0.522 RESID 16 (A): N 122.949 122.949 124.004 -1.055 RESID 16 (A): HA 4.105 4.105 4.294 -0.189 RESID 16 (A): C 179.104 179.104 179.475 -0.371 RESID 16 (A): CA 55.980 55.980 55.281 0.699 RESID 16 (A): CB 19.135 19.135 18.948 0.187 RESID 16 (A): H 7.598 7.598 7.935 -0.337 RESID 17 (E): N 116.632 116.632 116.468 0.164 RESID 17 (E): HA 3.820 3.820 4.042 -0.222 RESID 17 (E): C 177.993 177.993 178.446 -0.453 RESID 17 (E): CA 59.049 59.049 58.565 0.484 RESID 17 (E): CB 28.721 28.721 29.371 -0.650 RESID 17 (E): H 8.097 8.097 8.139 -0.042 RESID 18 (N): N 117.645 117.645 119.037 -1.392 RESID 18 (N): HA 4.427 4.427 4.490 -0.063 RESID 18 (N): C 178.347 178.347 177.164 1.183 RESID 18 (N): CA 56.094 56.094 55.449 0.645 RESID 18 (N): CB 38.124 38.124 38.149 -0.025 RESID 18 (N): H 8.196 8.196 7.920 0.276 RESID 19 (F): N 123.188 123.188 122.432 0.756 RESID 19 (F): HA 3.951 3.951 4.103 -0.152 RESID 19 (F): C 176.837 176.837 177.218 -0.381 RESID 19 (F): CA 61.897 61.897 61.957 -0.060 RESID 19 (F): CB 39.729 39.729 38.978 0.751 RESID 19 (F): H 8.868 8.868 8.436 0.432 RESID 20 (M): N 118.140 118.140 116.815 1.325 RESID 20 (M): HA 3.303 3.303 3.541 -0.238 RESID 20 (M): C 178.924 178.924 178.214 0.710 RESID 20 (M): CA 60.043 60.043 59.454 0.589 RESID 20 (M): CB 33.527 33.527 31.599 1.928 RESID 20 (M): H 7.644 7.644 7.594 0.050 RESID 21 (N): N 116.213 116.213 118.756 -2.543 RESID 21 (N): HA 4.453 4.453 4.447 0.006 RESID 21 (N): C 178.249 178.249 177.984 0.265 RESID 21 (N): CA 55.949 55.949 56.380 -0.431 RESID 21 (N): CB 38.097 38.097 38.398 -0.301 RESID 21 (N): H 8.169 8.169 7.643 0.526 RESID 22 (S): N 117.086 117.086 116.075 1.011 RESID 22 (S): HA 4.152 4.152 4.482 -0.331 RESID 22 (S): C 178.143 178.143 176.340 1.803 RESID 22 (S): CA 62.154 62.154 61.023 1.131 RESID 22 (S): CB 62.709 62.709 62.739 -0.030 RESID 22 (S): H 8.650 8.650 8.566 0.084 RESID 23 (F): N 124.044 124.044 124.360 -0.316 RESID 23 (F): HA 3.868 3.868 4.140 -0.272 RESID 23 (F): C 175.652 175.652 176.906 -1.254 RESID 23 (F): CA 62.118 62.118 60.826 1.292 RESID 23 (F): CB 38.250 38.250 39.143 -0.893 RESID 23 (F): H 8.394 8.394 7.921 0.472 RESID 24 (M): N 117.794 117.794 116.613 1.181 RESID 24 (M): HA 4.177 4.177 3.789 0.388 RESID 24 (M): C 179.797 179.797 178.571 1.226 RESID 24 (M): CA 56.498 56.498 56.277 0.221 RESID 24 (M): CB 31.903 31.903 31.069 0.834 RESID 24 (M): H 7.781 7.781 7.802 -0.021 RESID 25 (Q): N 119.477 119.477 116.609 2.868 RESID 25 (Q): HA 3.964 3.964 4.051 -0.087 RESID 25 (Q): C 179.870 179.870 177.838 2.032 RESID 25 (Q): CA 58.748 58.748 57.820 0.928 RESID 25 (Q): CB 28.384 28.384 28.441 -0.056 RESID 25 (Q): H 8.233 8.233 7.852 0.381 RESID 26 (G): N 107.052 107.052 105.844 1.208 RESID 26 (G): C 176.387 176.387 175.548 0.839 RESID 26 (G): CA 46.673 46.673 45.314 1.359 RESID 26 (G): H 7.936 7.936 7.437 0.499 RESID 27 (L): N 122.471 122.471 123.051 -0.580 RESID 27 (L): HA 3.718 3.718 4.056 -0.338 RESID 27 (L): C 178.564 178.564 177.933 0.631 RESID 27 (L): CA 57.193 57.193 55.552 1.641 RESID 27 (L): CB 41.693 41.693 41.456 0.236 RESID 27 (L): H 8.157 8.157 8.033 0.124 RESID 28 (S): N 109.215 109.215 114.646 -5.431 RESID 28 (S): HA 4.064 4.064 4.115 -0.051 RESID 28 (S): C 174.421 174.421 175.126 -0.705 RESID 28 (S): CA 61.444 61.444 60.817 0.627 RESID 28 (S): CB 63.210 63.210 63.101 0.109 RESID 28 (S): H 7.469 7.469 7.770 -0.301 RESID 29 (S): N 114.308 114.308 115.123 -0.815 RESID 29 (S): HA 4.667 4.667 4.719 -0.052 RESID 29 (S): C 173.970 173.970 173.480 0.490 RESID 29 (S): CA 57.914 57.914 57.882 0.032 RESID 29 (S): CB 64.359 64.359 63.221 1.138 RESID 29 (S): H 7.383 7.383 7.474 -0.091 RESID 30 (M): N 122.604 122.604 122.729 -0.125 RESID 30 (M): HA 4.882 4.882 4.971 -0.089 RESID 30 (M): C 174.195 174.195 174.375 -0.180 RESID 30 (M): CA 53.753 53.753 52.142 1.611 RESID 30 (M): CB 32.013 32.013 32.081 -0.068 RESID 30 (M): H 7.804 7.804 7.716 0.088 RESID 31 (P): HA 4.666 4.666 4.534 0.132 RESID 31 (P): CA 63.697 63.697 63.338 0.359 RESID 31 (P): CB 32.953 32.953 32.869 0.084 RESID 32 (G): N 104.648 104.648 108.758 -4.110 RESID 32 (G): C 172.454 172.454 173.870 -1.416 RESID 32 (G): CA 45.421 45.421 45.641 -0.220 RESID 32 (G): H 8.363 8.363 8.647 -0.284 RESID 33 (F): N 116.917 116.917 123.726 -6.809 RESID 33 (F): HA 5.287 5.287 4.648 0.639 RESID 33 (F): C 176.387 176.387 175.735 0.652 RESID 33 (F): CA 56.902 56.902 58.269 -1.367 RESID 33 (F): CB 42.290 42.290 39.522 2.768 RESID 33 (F): H 8.118 8.118 7.608 0.510 RESID 34 (T): N 113.457 113.457 114.859 -1.402 RESID 34 (T): HA 4.494 4.494 4.586 -0.092 RESID 34 (T): C 175.066 175.066 175.669 -0.603 RESID 34 (T): CA 59.946 59.946 59.557 0.389 RESID 34 (T): CB 70.967 70.967 70.866 0.101 RESID 34 (T): H 8.727 8.727 8.143 0.584 RESID 35 (A): N 122.737 122.737 123.571 -0.834 RESID 35 (A): HA 4.085 4.085 4.209 -0.124 RESID 35 (A): C 180.755 180.755 179.131 1.624 RESID 35 (A): CA 55.523 55.523 54.152 1.371 RESID 35 (A): CB 18.070 18.070 18.069 0.001 RESID 35 (A): H 8.913 8.913 8.667 0.246 RESID 36 (S): N 113.331 113.331 112.692 0.639 RESID 36 (S): HA 4.244 4.244 4.435 -0.191 RESID 36 (S): C 177.033 177.033 176.555 0.478 RESID 36 (S): CA 61.453 61.453 60.630 0.823 RESID 36 (S): CB 62.529 62.529 63.373 -0.844 RESID 36 (S): H 8.347 8.347 7.899 0.448 RESID 37 (Q): N 122.548 122.548 123.360 -0.812 RESID 37 (Q): HA 4.059 4.059 4.154 -0.095 RESID 37 (Q): C 179.149 179.149 178.396 0.753 RESID 37 (Q): CA 58.967 58.967 58.376 0.591 RESID 37 (Q): CB 28.021 28.021 28.377 -0.356 RESID 37 (Q): H 7.500 7.500 7.596 -0.096 RESID 38 (L): N 117.948 117.948 118.286 -0.338 RESID 38 (L): HA 3.892 3.892 4.013 -0.121 RESID 38 (L): C 179.675 179.675 178.950 0.725 RESID 38 (L): CA 57.959 57.959 57.747 0.212 RESID 38 (L): CB 41.493 41.493 41.644 -0.151 RESID 38 (L): H 8.217 8.217 8.460 -0.243 RESID 39 (D): N 120.923 120.923 117.273 3.650 RESID 39 (D): HA 4.411 4.411 4.388 0.023 RESID 39 (D): C 179.224 179.224 177.034 2.190 RESID 39 (D): CA 57.606 57.606 57.191 0.415 RESID 39 (D): CB 41.828 41.828 40.819 1.009 RESID 39 (D): H 8.192 8.192 7.988 0.204 RESID 40 (D): N 123.608 123.608 118.300 5.308 RESID 40 (D): HA 4.217 4.217 4.546 -0.329 RESID 40 (D): C 179.600 179.600 178.184 1.416 RESID 40 (D): CA 58.640 58.640 56.527 2.113 RESID 40 (D): CB 39.312 39.312 41.825 -2.514 RESID 40 (D): H 8.366 8.366 7.588 0.778 RESID 41 (M): N 118.772 118.772 117.510 1.262 RESID 41 (M): HA 3.638 3.638 4.275 -0.637 RESID 41 (M): C 177.693 177.693 178.155 -0.462 RESID 41 (M): CA 60.513 60.513 58.549 1.964 RESID 41 (M): CB 34.320 34.320 31.981 2.339 RESID 41 (M): H 8.423 8.423 7.742 0.681 RESID 42 (S): N 115.040 115.040 115.078 -0.038 RESID 42 (S): HA 4.168 4.168 4.255 -0.087 RESID 42 (S): C 177.483 177.483 176.252 1.231 RESID 42 (S): CA 61.923 61.923 61.014 0.909 RESID 42 (S): CB 63.084 63.084 62.698 0.386 RESID 42 (S): H 8.901 8.901 8.116 0.785 RESID 43 (T): N 118.747 118.747 117.970 0.777 RESID 43 (T): HA 3.914 3.914 4.100 -0.186 RESID 43 (T): C 177.258 177.258 176.958 0.300 RESID 43 (T): CA 67.017 67.017 66.231 0.786 RESID 43 (T): CB 69.500 69.500 68.661 0.839 RESID 43 (T): H 8.479 8.479 7.654 0.825 RESID 44 (I): N 121.898 121.898 121.963 -0.065 RESID 44 (I): HA 3.703 3.703 3.939 -0.236 RESID 44 (I): C 178.564 178.564 177.488 1.076 RESID 44 (I): CA 64.064 64.064 64.312 -0.248 RESID 44 (I): CB 36.209 36.209 37.316 -1.107 RESID 44 (I): H 7.807 7.807 7.713 0.094 RESID 45 (A): N 124.002 124.002 121.430 2.572 RESID 45 (A): HA 4.042 4.042 4.098 -0.056 RESID 45 (A): C 179.404 179.404 179.129 0.275 RESID 45 (A): CA 56.541 56.541 55.270 1.271 RESID 45 (A): CB 18.458 18.458 18.655 -0.197 RESID 45 (A): H 9.145 9.145 7.853 1.292 RESID 46 (Q): N 115.753 115.753 114.114 1.639 RESID 46 (Q): HA 4.023 4.023 4.242 -0.219 RESID 46 (Q): C 179.014 179.014 177.640 1.374 RESID 46 (Q): CA 58.953 58.953 57.238 1.715 RESID 46 (Q): CB 28.400 28.400 28.683 -0.284 RESID 46 (Q): H 8.459 8.459 7.857 0.602 RESID 47 (S): N 116.041 116.041 117.749 -1.708 RESID 47 (S): HA 4.258 4.258 4.263 -0.005 RESID 47 (S): C 177.483 177.483 176.289 1.194 RESID 47 (S): CA 62.328 62.328 61.528 0.800 RESID 47 (S): CB 63.154 63.154 63.050 0.104 RESID 47 (S): H 7.961 7.961 7.342 0.619 RESID 48 (M): N 122.349 122.349 119.540 2.809 RESID 48 (M): HA 4.376 4.376 4.359 0.017 RESID 48 (M): C 177.798 177.798 178.294 -0.496 RESID 48 (M): CA 58.198 58.198 57.615 0.583 RESID 48 (M): CB 32.102 32.102 32.127 -0.025 RESID 48 (M): H 8.508 8.508 8.220 0.288 RESID 49 (V): N 122.061 122.061 116.447 5.614 RESID 49 (V): HA 3.442 3.442 3.695 -0.253 RESID 49 (V): C 177.910 177.910 177.678 0.232 RESID 49 (V): CA 67.923 67.923 66.307 1.616 RESID 49 (V): CB 31.759 31.759 30.756 1.003 RESID 49 (V): H 8.541 8.541 7.619 0.922 RESID 50 (Q): N 118.465 118.465 119.495 -1.030 RESID 50 (Q): HA 4.057 4.057 4.032 0.025 RESID 50 (Q): C 179.449 179.449 178.402 1.047 RESID 50 (Q): CA 59.025 59.025 58.808 0.217 RESID 50 (Q): CB 28.007 28.007 28.126 -0.119 RESID 50 (Q): H 8.165 8.165 7.713 0.452 RESID 51 (S): N 117.659 117.659 116.783 0.876 RESID 51 (S): HA 3.854 3.854 4.167 -0.313 RESID 51 (S): C 176.374 176.374 176.755 -0.381 RESID 51 (S): CA 62.642 62.642 61.777 0.865 RESID 51 (S): CB 63.039 63.039 62.867 0.172 RESID 51 (S): H 8.199 8.199 7.774 0.424 RESID 52 (I): N 122.930 122.930 122.395 0.535 RESID 52 (I): HA 3.380 3.380 3.632 -0.252 RESID 52 (I): C 178.684 178.684 177.812 0.872 RESID 52 (I): CA 66.315 66.315 65.117 1.198 RESID 52 (I): CB 37.548 37.548 37.812 -0.264 RESID 52 (I): H 8.068 8.068 7.931 0.137 RESID 53 (Q): N 118.774 118.774 119.309 -0.535 RESID 53 (Q): HA 3.913 3.913 3.919 -0.006 RESID 53 (Q): C 179.014 179.014 178.765 0.249 RESID 53 (Q): CA 59.168 59.168 59.513 -0.345 RESID 53 (Q): CB 28.017 28.017 28.533 -0.516 RESID 53 (Q): H 8.459 8.459 8.474 -0.015 RESID 54 (S): N 115.452 115.452 117.054 -1.602 RESID 54 (S): HA 4.294 4.294 4.193 0.101 RESID 54 (S): C 176.822 176.822 176.551 0.271 RESID 54 (S): CA 61.276 61.276 62.538 -1.262 RESID 54 (S): CB 62.873 62.873 62.808 0.065 RESID 54 (S): H 8.330 8.330 8.295 0.035 RESID 55 (L): N 121.066 121.066 121.499 -0.433 RESID 55 (L): HA 3.981 3.981 4.063 -0.082 RESID 55 (L): C 179.434 179.434 178.577 0.857 RESID 55 (L): CA 57.976 57.976 57.704 0.272 RESID 55 (L): CB 42.606 42.606 41.443 1.163 RESID 55 (L): H 8.211 8.211 7.837 0.374 RESID 56 (A): N 122.497 122.497 122.212 0.285 RESID 56 (A): HA 4.149 4.149 4.128 0.021 RESID 56 (A): C 180.530 180.530 179.587 0.943 RESID 56 (A): CA 55.069 55.069 54.609 0.460 RESID 56 (A): CB 17.962 17.962 18.300 -0.338 RESID 56 (A): H 8.902 8.902 8.428 0.474 RESID 57 (A): N 122.922 122.922 120.846 2.076 RESID 57 (A): HA 4.157 4.157 4.087 0.070 RESID 57 (A): C 179.344 179.344 179.636 -0.292 RESID 57 (A): CA 54.998 54.998 54.320 0.678 RESID 57 (A): CB 18.029 18.029 18.601 -0.572 RESID 57 (A): H 8.140 8.140 7.925 0.215 RESID 58 (Q): N 113.359 113.359 116.200 -2.841 RESID 58 (Q): HA 4.362 4.362 4.229 0.133 RESID 58 (Q): C 176.612 176.612 176.463 0.149 RESID 58 (Q): CA 55.598 55.598 55.877 -0.279 RESID 58 (Q): CB 31.075 31.075 29.234 1.841 RESID 58 (Q): H 7.415 7.415 7.870 -0.455 RESID 59 (G): N 109.012 109.012 106.566 2.446 RESID 59 (G): C 174.856 174.856 174.796 0.060 RESID 59 (G): CA 46.761 46.761 45.607 1.154 RESID 59 (G): H 7.979 7.979 7.620 0.359 RESID 60 (R): N 115.906 115.906 117.827 -1.921 RESID 60 (R): HA 4.602 4.602 4.597 0.005 RESID 60 (R): C 175.847 175.847 176.475 -0.628 RESID 60 (R): CA 55.808 55.808 54.971 0.836 RESID 60 (R): CB 32.406 32.406 31.089 1.317 RESID 60 (R): H 8.126 8.126 8.550 -0.424 RESID 61 (T): N 107.985 107.985 114.610 -6.625 RESID 61 (T): HA 4.125 4.125 4.263 -0.138 RESID 61 (T): C 173.654 173.654 174.338 -0.684 RESID 61 (T): CA 62.194 62.194 63.258 -1.064 RESID 61 (T): CB 69.512 69.512 69.184 0.328 RESID 61 (T): H 7.663 7.663 7.571 0.092 RESID 62 (S): N 113.733 113.733 119.715 -5.982 RESID 62 (S): HA 4.973 4.973 4.875 0.098 RESID 62 (S): C 173.207 173.207 173.544 -0.337 RESID 62 (S): CA 56.343 56.343 54.718 1.625 RESID 62 (S): CB 63.992 63.992 65.239 -1.247 RESID 62 (S): H 7.057 7.057 7.530 -0.473 RESID 63 (P): HA 4.702 4.702 4.412 0.290 RESID 63 (P): CA 66.300 66.300 65.473 0.827 RESID 63 (P): CB 32.236 32.236 32.017 0.219 RESID 64 (N): N 114.886 114.886 117.781 -2.895 RESID 64 (N): HA 4.402 4.402 4.452 -0.050 RESID 64 (N): CA 56.251 56.251 56.906 -0.655 RESID 64 (N): CB 38.037 38.037 38.059 -0.022 RESID 64 (N): H 8.642 8.642 8.672 -0.030 RESID 65 (K): N 119.774 119.774 120.482 -0.708 RESID 65 (K): HA 3.806 3.806 3.987 -0.181 RESID 65 (K): C 178.999 178.999 178.687 0.312 RESID 65 (K): CA 60.878 60.878 59.075 1.803 RESID 65 (K): CB 33.237 33.237 32.419 0.818 RESID 65 (K): H 7.882 7.882 7.428 0.454 RESID 66 (L): N 117.686 117.686 118.203 -0.517 RESID 66 (L): HA 4.022 4.022 4.047 -0.025 RESID 66 (L): C 178.928 178.928 179.498 -0.570 RESID 66 (L): CA 57.917 57.917 57.471 0.446 RESID 66 (L): CB 41.533 41.533 41.904 -0.370 RESID 66 (L): H 8.666 8.666 8.361 0.305 RESID 67 (Q): N 124.469 124.469 119.825 4.644 RESID 67 (Q): HA 3.292 3.292 3.600 -0.308 RESID 67 (Q): C 178.789 178.789 177.947 0.842 RESID 67 (Q): CA 59.891 59.891 58.333 1.558 RESID 67 (Q): CB 28.159 28.159 28.320 -0.161 RESID 67 (Q): H 8.997 8.997 7.897 1.100 RESID 68 (A): N 121.986 121.986 121.599 0.387 RESID 68 (A): HA 3.810 3.810 4.171 -0.361 RESID 68 (A): C 180.320 180.320 177.730 2.590 RESID 68 (A): CA 55.503 55.503 53.850 1.653 RESID 68 (A): CB 18.212 18.212 18.372 -0.160 RESID 68 (A): H 7.427 7.427 7.991 -0.564 RESID 69 (L): N 118.881 118.881 117.084 1.797 RESID 69 (L): HA 4.052 4.052 4.474 -0.422 RESID 69 (L): C 178.864 178.864 176.922 1.942 RESID 69 (L): CA 57.747 57.747 54.408 3.339 RESID 69 (L): CB 41.894 41.894 42.337 -0.443 RESID 69 (L): H 8.143 8.143 7.171 0.972 RESID 70 (N): N 119.848 119.848 119.715 0.133 RESID 70 (N): HA 4.391 4.391 4.696 -0.305 RESID 70 (N): C 177.483 177.483 176.766 0.717 RESID 70 (N): CA 57.784 57.784 55.788 1.996 RESID 70 (N): CB 39.472 39.472 39.709 -0.237 RESID 70 (N): H 8.456 8.456 7.901 0.555 RESID 71 (M): N 118.843 118.843 119.356 -0.513 RESID 71 (M): HA 4.769 4.769 4.300 0.469 RESID 71 (M): C 178.279 178.279 177.671 0.608 RESID 71 (M): CA 56.415 56.415 58.901 -2.486 RESID 71 (M): CB 29.788 29.788 32.369 -2.581 RESID 71 (M): H 7.757 7.757 7.553 0.204 RESID 72 (A): N 126.265 126.265 122.081 4.184 RESID 72 (A): HA 4.242 4.242 4.005 0.237 RESID 72 (A): C 179.059 179.059 178.932 0.127 RESID 72 (A): CA 55.126 55.126 55.356 -0.230 RESID 72 (A): CB 18.923 18.923 18.222 0.701 RESID 72 (A): H 8.559 8.559 8.532 0.027 RESID 73 (F): N 118.887 118.887 120.253 -1.366 RESID 73 (F): HA 4.063 4.063 4.583 -0.520 RESID 73 (F): C 177.258 177.258 177.196 0.062 RESID 73 (F): CA 61.072 61.072 59.983 1.089 RESID 73 (F): CB 39.305 39.305 39.235 0.070 RESID 73 (F): H 8.337 8.337 7.521 0.816 RESID 74 (A): N 122.360 122.360 121.815 0.545 RESID 74 (A): HA 3.231 3.231 3.716 -0.485 RESID 74 (A): C 179.374 179.374 179.592 -0.218 RESID 74 (A): CA 55.816 55.816 55.227 0.589 RESID 74 (A): CB 18.881 18.881 17.997 0.884 RESID 74 (A): H 8.540 8.540 7.969 0.571 RESID 75 (S): N 112.265 112.265 114.050 -1.785 RESID 75 (S): HA 3.858 3.858 4.227 -0.369 RESID 75 (S): CA 62.251 62.251 62.424 -0.173 RESID 75 (S): CB 62.874 62.874 63.396 -0.522 RESID 75 (S): H 8.859 8.859 8.454 0.405 RESID 76 (S): N 118.859 118.859 118.918 -0.059 RESID 76 (S): HA 3.964 3.964 4.570 -0.606 RESID 76 (S): CA 63.066 63.066 61.157 1.909 RESID 76 (S): CB 63.377 63.377 63.034 0.343 RESID 76 (S): H 8.065 8.065 7.681 0.384 RESID 77 (M): N 120.030 120.030 120.997 -0.967 RESID 77 (M): HA 4.234 4.234 4.150 0.084 RESID 77 (M): C 178.354 178.354 178.383 -0.029 RESID 77 (M): CA 57.167 57.167 56.663 0.504 RESID 77 (M): CB 32.728 32.728 30.926 1.802 RESID 77 (M): H 7.397 7.397 7.757 -0.360 RESID 78 (A): N 119.880 119.880 122.609 -2.729 RESID 78 (A): HA 3.903 3.903 4.122 -0.219 RESID 78 (A): C 178.354 178.354 179.767 -1.413 RESID 78 (A): CA 55.140 55.140 55.445 -0.305 RESID 78 (A): CB 19.101 19.101 18.028 1.073 RESID 78 (A): H 7.908 7.908 7.714 0.194 RESID 79 (E): N 117.907 117.907 119.526 -1.619 RESID 79 (E): HA 3.939 3.939 3.817 0.122 RESID 79 (E): C 178.894 178.894 179.159 -0.265 RESID 79 (E): CA 59.700 59.700 59.414 0.286 RESID 79 (E): CB 29.647 29.647 29.463 0.184 RESID 79 (E): H 8.576 8.576 7.957 0.619 RESID 80 (I): N 121.918 121.918 118.805 3.113 RESID 80 (I): HA 3.602 3.602 3.784 -0.182 RESID 80 (I): C 179.014 179.014 177.873 1.141 RESID 80 (I): CA 65.131 65.131 64.505 0.626 RESID 80 (I): CB 37.625 37.625 37.844 -0.219 RESID 80 (I): H 8.065 8.065 7.541 0.524 RESID 81 (A): N 120.266 120.266 123.287 -3.021 RESID 81 (A): HA 4.148 4.148 4.278 -0.130 RESID 81 (A): C 177.258 177.258 179.483 -2.225 RESID 81 (A): CA 55.140 55.140 55.066 0.074 RESID 81 (A): CB 19.155 19.155 18.820 0.335 RESID 81 (A): H 8.169 8.169 8.237 -0.068 RESID 82 (A): N 114.813 114.813 117.908 -3.095 RESID 82 (A): HA 4.051 4.051 4.122 -0.071 RESID 82 (A): C 177.693 177.693 178.843 -1.150 RESID 82 (A): CA 53.767 53.767 54.323 -0.556 RESID 82 (A): CB 20.999 20.999 18.289 2.710 RESID 82 (A): H 8.019 8.019 8.642 -0.623 RESID 83 (S): N 110.140 110.140 113.838 -3.698 RESID 83 (S): HA 4.415 4.415 4.367 0.048 RESID 83 (S): C 174.856 174.856 174.644 0.212 RESID 83 (S): CA 59.772 59.772 60.418 -0.646 RESID 83 (S): CB 64.952 64.952 64.327 0.625 RESID 83 (S): H 7.823 7.823 7.574 0.249 RESID 84 (E): N 120.696 120.696 118.576 2.120 RESID 84 (E): HA 4.501 4.501 4.615 -0.114 RESID 84 (E): C 176.597 176.597 174.611 1.986 RESID 84 (E): CA 56.596 56.596 55.481 1.115 RESID 84 (E): CB 28.537 28.537 33.431 -4.894 RESID 84 (E): H 7.666 7.666 7.717 -0.051 RESID 85 (E): N 124.951 124.951 119.609 5.342 RESID 85 (E): HA 4.262 4.262 4.365 -0.103 RESID 85 (E): C 177.258 177.258 175.031 2.227 RESID 85 (E): CA 56.845 56.845 55.302 1.543 RESID 85 (E): CB 30.803 30.803 32.384 -1.581 RESID 85 (E): H 8.735 8.735 8.561 0.174 RESID 86 (G): N 110.356 110.356 108.331 2.025 RESID 86 (G): C 174.856 174.856 174.583 0.273 RESID 86 (G): CA 44.390 44.390 45.605 -1.216 RESID 86 (G): H 8.609 8.609 8.239 0.370 RESID 87 (G): N 107.569 107.569 110.500 -2.931 RESID 87 (G): C 174.436 174.436 174.502 -0.066 RESID 87 (G): CA 44.260 44.260 44.808 -0.548 RESID 87 (G): H 7.931 7.931 7.796 0.135 RESID 88 (G): N 109.889 109.889 107.601 2.288 RESID 88 (G): C 173.325 173.325 173.082 0.243 RESID 88 (G): CA 45.166 45.166 43.914 1.252 RESID 88 (G): H 8.650 8.650 7.210 1.440 RESID 89 (S): N 114.731 114.731 113.938 0.793 RESID 89 (S): HA 4.411 4.411 4.706 -0.295 RESID 89 (S): C 175.066 175.066 176.192 -1.126 RESID 89 (S): CA 57.363 57.363 56.377 0.986 RESID 89 (S): CB 62.483 62.483 65.652 -3.169 RESID 89 (S): H 8.640 8.640 7.840 0.800 RESID 90 (L): N 123.210 123.210 125.031 -1.821 RESID 90 (L): HA 3.975 3.975 4.282 -0.307 RESID 90 (L): C 179.434 179.434 178.490 0.944 RESID 90 (L): CA 58.343 58.343 58.098 0.245 RESID 90 (L): CB 41.364 41.364 41.831 -0.467 RESID 90 (L): H 8.976 8.976 8.847 0.129 RESID 91 (S): N 115.789 115.789 112.282 3.507 RESID 91 (S): HA 4.149 4.149 4.225 -0.076 RESID 91 (S): C 177.325 177.325 176.313 1.012 RESID 91 (S): CA 61.794 61.794 61.840 -0.046 RESID 91 (S): CB 62.276 62.276 62.531 -0.255 RESID 91 (S): H 8.612 8.612 8.573 0.039 RESID 92 (T): N 122.677 122.677 118.285 4.392 RESID 92 (T): HA 3.919 3.919 4.088 -0.169 RESID 92 (T): C 176.162 176.162 176.534 -0.372 RESID 92 (T): CA 66.719 66.719 65.978 0.742 RESID 92 (T): CB 68.236 68.236 68.753 -0.517 RESID 92 (T): H 7.871 7.871 7.376 0.495 RESID 93 (K): N 119.820 119.820 120.165 -0.345 RESID 93 (K): HA 3.569 3.569 4.191 -0.622 RESID 93 (K): CA 60.652 60.652 58.891 1.761 RESID 93 (K): CB 33.728 33.728 31.171 2.557 RESID 93 (K): H 8.263 8.263 8.249 0.014 RESID 94 (T): N 113.759 113.759 116.233 -2.474 RESID 94 (T): HA 3.692 3.692 4.156 -0.464 RESID 94 (T): C 177.033 177.033 176.384 0.649 RESID 94 (T): CA 68.122 68.122 67.326 0.796 RESID 94 (T): CB 68.342 68.342 68.380 -0.038 RESID 94 (T): H 8.448 8.448 7.845 0.603 RESID 95 (S): N 117.547 117.547 116.734 0.813 RESID 95 (S): HA 4.262 4.262 4.281 -0.019 RESID 95 (S): C 177.828 177.828 176.432 1.396 RESID 95 (S): CA 61.758 61.758 61.318 0.440 RESID 95 (S): CB 62.667 62.667 62.804 -0.137 RESID 95 (S): H 8.173 8.173 7.747 0.426 RESID 96 (S): N 121.366 121.366 118.604 2.762 RESID 96 (S): HA 4.035 4.035 4.225 -0.190 RESID 96 (S): CA 62.467 62.467 62.236 0.231 RESID 96 (S): CB 61.755 61.755 63.286 -1.532 RESID 96 (S): H 8.830 8.830 7.741 1.089 RESID 97 (I): N 121.943 121.943 122.319 -0.376 RESID 97 (I): HA 3.809 3.809 3.760 0.049 RESID 97 (I): C 177.693 177.693 177.750 -0.057 RESID 97 (I): CA 66.042 66.042 65.290 0.752 RESID 97 (I): CB 37.536 37.536 37.778 -0.242 RESID 97 (I): H 8.380 8.380 7.666 0.714 RESID 98 (A): N 122.507 122.507 122.297 0.210 RESID 98 (A): HA 4.040 4.040 4.055 -0.015 RESID 98 (A): C 180.740 180.740 179.526 1.214 RESID 98 (A): CA 56.388 56.388 55.421 0.967 RESID 98 (A): CB 18.154 18.154 18.032 0.122 RESID 98 (A): H 8.624 8.624 7.851 0.773 RESID 99 (S): N 115.850 115.850 115.174 0.676 RESID 99 (S): HA 4.325 4.325 4.239 0.086 RESID 99 (S): C 177.168 177.168 177.166 0.002 RESID 99 (S): CA 61.867 61.867 61.729 0.138 RESID 99 (S): CB 63.200 63.200 63.212 -0.013 RESID 99 (S): H 8.667 8.667 8.459 0.208 RESID 100 (A): N 124.410 124.410 124.229 0.181 RESID 100 (A): HA 4.142 4.142 4.005 0.137 RESID 100 (A): CA 55.388 55.388 54.950 0.438 RESID 100 (A): CB 18.627 18.627 18.237 0.390 RESID 100 (A): H 8.744 8.744 8.071 0.673 RESID 101 (M): N 119.346 119.346 118.146 1.200 RESID 101 (M): HA 4.368 4.368 4.244 0.124 RESID 101 (M): CA 59.163 59.163 59.812 -0.649 RESID 101 (M): CB 33.233 33.233 33.079 0.154 RESID 101 (M): H 9.152 9.152 8.497 0.655 RESID 102 (S): N 117.124 117.124 115.013 2.111 RESID 102 (S): HA 4.382 4.382 4.453 -0.071 RESID 102 (S): CA 63.424 63.424 61.626 1.798 RESID 102 (S): CB 62.639 62.639 62.494 0.145 RESID 102 (S): H 8.766 8.766 8.462 0.304 RESID 103 (N): N 118.601 118.601 120.980 -2.379 RESID 103 (N): HA 4.466 4.466 4.535 -0.069 RESID 103 (N): CA 56.639 56.639 55.988 0.651 RESID 103 (N): CB 38.307 38.307 38.532 -0.225 RESID 103 (N): H 8.298 8.298 7.970 0.328 RESID 104 (A): N 122.821 122.821 122.050 0.771 RESID 104 (A): HA 4.239 4.239 3.872 0.367 RESID 104 (A): C 181.701 181.701 179.511 2.190 RESID 104 (A): CA 55.272 55.272 54.682 0.590 RESID 104 (A): CB 18.174 18.174 17.810 0.364 RESID 104 (A): H 7.969 7.969 7.618 0.351 RESID 105 (F): N 119.585 119.585 117.457 2.128 RESID 105 (F): HA 4.208 4.208 4.465 -0.257 RESID 105 (F): C 179.224 179.224 178.120 1.104 RESID 105 (F): CA 64.122 64.122 61.826 2.296 RESID 105 (F): CB 39.567 39.567 38.905 0.662 RESID 105 (F): H 8.647 8.647 7.923 0.724 RESID 106 (L): N 121.925 121.925 117.397 4.528 RESID 106 (L): HA 3.699 3.699 4.150 -0.451 RESID 106 (L): C 179.074 179.074 178.919 0.155 RESID 106 (L): CA 59.055 59.055 57.431 1.624 RESID 106 (L): CB 41.462 41.462 41.282 0.180 RESID 106 (L): H 8.450 8.450 7.457 0.993 RESID 107 (Q): N 115.214 115.214 117.270 -2.056 RESID 107 (Q): HA 4.102 4.102 4.265 -0.163 RESID 107 (Q): C 176.822 176.822 177.135 -0.313 RESID 107 (Q): CA 57.586 57.586 57.663 -0.077 RESID 107 (Q): CB 29.279 29.279 28.964 0.315 RESID 107 (Q): H 8.444 8.444 7.590 0.854 RESID 108 (T): N 109.014 109.014 112.069 -3.055 RESID 108 (T): HA 4.369 4.369 4.435 -0.066 RESID 108 (T): C 175.952 175.952 176.010 -0.058 RESID 108 (T): CA 63.658 63.658 63.565 0.093 RESID 108 (T): CB 70.179 70.179 69.111 1.068 RESID 108 (T): H 7.631 7.631 7.639 -0.008 RESID 109 (T): N 110.844 110.844 114.742 -3.898 RESID 109 (T): HA 4.477 4.477 4.372 0.105 RESID 109 (T): C 176.162 176.162 175.884 0.278 RESID 109 (T): CA 61.728 61.728 62.371 -0.643 RESID 109 (T): CB 70.659 70.659 69.945 0.714 RESID 109 (T): H 8.623 8.623 7.851 0.772 RESID 110 (G): N 109.549 109.549 108.606 0.943 RESID 110 (G): C 172.889 172.889 173.283 -0.394 RESID 110 (G): CA 45.543 45.543 45.013 0.530 RESID 110 (G): H 8.113 8.113 8.270 -0.157 RESID 111 (V): N 118.903 118.903 118.697 0.206 RESID 111 (V): HA 4.256 4.256 4.468 -0.212 RESID 111 (V): C 174.421 174.421 174.069 0.352 RESID 111 (V): CA 60.761 60.761 60.727 0.034 RESID 111 (V): CB 35.510 35.510 35.495 0.015 RESID 111 (V): H 7.724 7.724 7.549 0.175 RESID 112 (V): N 124.398 124.398 124.086 0.312 RESID 112 (V): HA 3.233 3.233 4.105 -0.872 RESID 112 (V): C 174.646 174.646 173.925 0.721 RESID 112 (V): CA 63.735 63.735 60.120 3.615 RESID 112 (V): CB 32.806 32.806 34.473 -1.667 RESID 112 (V): H 8.627 8.627 8.213 0.414 RESID 113 (N): HA 4.569 4.569 4.627 -0.058 RESID 113 (N): CA 51.207 51.207 52.212 -1.006 RESID 113 (N): CB 38.381 38.381 38.990 -0.609 RESID 114 (Q): N 125.364 125.364 127.213 -1.849 RESID 114 (Q): HA 3.940 3.940 4.280 -0.340 RESID 114 (Q): C 174.811 174.811 175.449 -0.638 RESID 114 (Q): CA 59.636 59.636 61.008 -1.372 RESID 114 (Q): CB 26.092 26.092 27.716 -1.624 RESID 114 (Q): H 8.731 8.731 8.744 -0.013 RESID 115 (P): HA 4.268 4.268 4.241 0.027 RESID 115 (P): CA 66.661 66.661 65.313 1.348 RESID 115 (P): CB 31.197 31.197 31.097 0.100 RESID 116 (F): N 118.102 118.102 118.130 -0.028 RESID 116 (F): HA 4.261 4.261 4.269 -0.008 RESID 116 (F): C 176.597 176.597 176.955 -0.358 RESID 116 (F): CA 61.290 61.290 61.198 0.092 RESID 116 (F): CB 39.580 39.580 39.475 0.105 RESID 116 (F): H 7.712 7.712 7.484 0.229 RESID 117 (I): N 118.950 118.950 117.545 1.405 RESID 117 (I): HA 3.654 3.654 3.942 -0.288 RESID 117 (I): C 178.789 178.789 177.815 0.974 RESID 117 (I): CA 64.640 64.640 62.891 1.749 RESID 117 (I): CB 36.514 36.514 36.619 -0.105 RESID 117 (I): H 7.747 7.747 7.786 -0.039 RESID 118 (N): N 119.204 119.204 119.137 0.067 RESID 118 (N): HA 4.367 4.367 4.427 -0.060 RESID 118 (N): C 177.033 177.033 177.771 -0.738 RESID 118 (N): CA 55.781 55.781 56.843 -1.062 RESID 118 (N): CB 37.485 37.485 38.361 -0.876 RESID 118 (N): H 8.847 8.847 7.684 1.163 RESID 119 (E): N 120.684 120.684 118.568 2.116 RESID 119 (E): HA 3.965 3.965 4.018 -0.053 RESID 119 (E): C 178.564 178.564 178.451 0.113 RESID 119 (E): CA 59.114 59.114 58.902 0.212 RESID 119 (E): CB 28.518 28.518 28.933 -0.415 RESID 119 (E): H 8.081 8.081 7.589 0.492 RESID 120 (I): N 118.037 118.037 117.732 0.305 RESID 120 (I): HA 3.572 3.572 3.865 -0.293 RESID 120 (I): C 178.279 178.279 178.194 0.085 RESID 120 (I): CA 63.098 63.098 63.743 -0.645 RESID 120 (I): CB 35.252 35.252 36.423 -1.171 RESID 120 (I): H 7.948 7.948 7.329 0.619 RESID 121 (T): N 113.671 113.671 112.284 1.387 RESID 121 (T): HA 3.804 3.804 4.033 -0.229 RESID 121 (T): C 177.258 177.258 176.634 0.624 RESID 121 (T): CA 66.771 66.771 65.894 0.877 RESID 121 (T): CB 68.293 68.293 68.201 0.092 RESID 121 (T): H 8.345 8.345 7.736 0.609 RESID 122 (Q): N 121.849 121.849 121.018 0.831 RESID 122 (Q): HA 3.999 3.999 4.064 -0.065 RESID 122 (Q): C 179.014 179.014 178.143 0.871 RESID 122 (Q): CA 58.766 58.766 58.557 0.209 RESID 122 (Q): CB 28.432 28.432 28.440 -0.008 RESID 122 (Q): H 7.589 7.589 7.452 0.137 RESID 123 (L): N 120.855 120.855 120.583 0.272 RESID 123 (L): HA 3.418 3.418 3.460 -0.042 RESID 123 (L): C 178.354 178.354 178.636 -0.282 RESID 123 (L): CA 57.816 57.816 57.647 0.169 RESID 123 (L): CB 40.851 40.851 41.360 -0.509 RESID 123 (L): H 8.081 8.081 7.649 0.432 RESID 124 (V): N 115.864 115.864 117.291 -1.427 RESID 124 (V): HA 3.350 3.350 3.754 -0.404 RESID 124 (V): C 177.453 177.453 178.512 -1.059 RESID 124 (V): CA 67.473 67.473 66.364 1.109 RESID 124 (V): CB 31.606 31.606 31.315 0.291 RESID 124 (V): H 7.574 7.574 7.621 -0.047 RESID 125 (S): N 110.334 110.334 114.709 -4.375 RESID 125 (S): HA 4.054 4.054 4.189 -0.135 RESID 125 (S): C 175.937 175.937 176.364 -0.427 RESID 125 (S): CA 61.763 61.763 61.454 0.309 RESID 125 (S): CB 62.864 62.864 63.263 -0.399 RESID 125 (S): H 6.950 6.950 7.292 -0.342 RESID 126 (M): N 121.750 121.750 119.824 1.926 RESID 126 (M): HA 3.951 3.951 4.117 -0.166 RESID 126 (M): C 179.254 179.254 178.389 0.865 RESID 126 (M): CA 59.246 59.246 58.975 0.271 RESID 126 (M): CB 33.265 33.265 32.125 1.140 RESID 126 (M): H 8.113 8.113 8.218 -0.105 RESID 127 (F): N 118.909 118.909 118.351 0.558 RESID 127 (F): HA 4.643 4.643 4.261 0.382 RESID 127 (F): C 178.128 178.128 177.492 0.636 RESID 127 (F): CA 56.759 56.759 59.372 -2.613 RESID 127 (F): CB 37.061 37.061 36.977 0.084 RESID 127 (F): H 8.791 8.791 7.863 0.928 RESID 128 (A): N 122.620 122.620 120.134 2.486 RESID 128 (A): HA 4.176 4.176 4.155 0.021 RESID 128 (A): C 178.789 178.789 179.367 -0.578 RESID 128 (A): CA 54.665 54.665 54.833 -0.168 RESID 128 (A): CB 19.165 19.165 18.546 0.619 RESID 128 (A): H 8.235 8.235 7.680 0.555 RESID 129 (Q): N 116.507 116.507 117.554 -1.047 RESID 129 (Q): HA 4.225 4.225 4.137 0.088 RESID 129 (Q): C 177.258 177.258 178.258 -1.000 RESID 129 (Q): CA 57.018 57.018 57.861 -0.843 RESID 129 (Q): CB 29.125 29.125 28.712 0.413 RESID 129 (Q): H 7.715 7.715 7.587 0.128 RESID 130 (A): N 122.020 122.020 121.169 0.851 RESID 130 (A): HA 4.220 4.220 4.167 0.053 RESID 130 (A): C 178.564 178.564 178.746 -0.182 RESID 130 (A): CA 53.806 53.806 53.768 0.038 RESID 130 (A): CB 18.960 18.960 18.785 0.175 RESID 130 (A): H 7.775 7.775 7.897 -0.122 RESID 131 (G): N 106.006 106.006 105.575 0.431 RESID 131 (G): C 173.970 173.970 175.807 -1.837 RESID 131 (G): CA 46.113 46.113 46.280 -0.167 RESID 131 (G): H 8.110 8.110 8.072 0.038 RESID 132 (M): N 118.637 118.637 118.194 0.443 RESID 132 (M): HA 4.401 4.401 4.424 -0.023 RESID 132 (M): C 175.952 175.952 176.260 -0.308 RESID 132 (M): CA 56.375 56.375 56.528 -0.153 RESID 132 (M): CB 32.939 32.939 31.369 1.570 RESID 132 (M): H 7.945 7.945 8.224 -0.279 RESID 133 (N): N 117.955 117.955 117.271 0.684 RESID 133 (N): HA 4.771 4.771 4.568 0.203 RESID 133 (N): C 174.646 174.646 176.143 -1.497 RESID 133 (N): CA 53.488 53.488 54.110 -0.622 RESID 133 (N): CB 39.376 39.376 38.763 0.613 RESID 133 (N): H 8.283 8.283 8.166 0.117 RESID 134 (D): N 120.891 120.891 121.237 -0.346 RESID 134 (D): HA 4.619 4.619 4.536 0.083 RESID 134 (D): C 176.162 176.162 176.883 -0.721 RESID 134 (D): CA 54.401 54.401 56.070 -1.669 RESID 134 (D): CB 41.173 41.173 41.528 -0.355 RESID 134 (D): H 8.192 8.192 7.964 0.228 RESID 135 (V): N 119.737 119.737 116.008 3.729 RESID 135 (V): HA 4.180 4.180 3.611 0.569 RESID 135 (V): C 176.162 176.162 175.058 1.104 RESID 135 (V): CA 62.146 62.146 63.515 -1.369 RESID 135 (V): CB 32.730 32.730 29.590 3.140 RESID 135 (V): H 8.056 8.056 8.116 -0.060 RESID 136 (S): N 119.689 119.689 110.115 9.574 RESID 136 (S): HA 4.427 4.427 4.036 0.391 RESID 136 (S): C 173.325 173.325 174.875 -1.550 RESID 136 (S): CA 58.351 58.351 59.646 -1.295 RESID 136 (S): CB 64.031 64.031 60.916 3.115 RESID 136 (S): H 8.355 8.355 8.612 -0.257 N HA C CA CB H RESID 4 (N): 1.813 0.076 ----- -0.398 -0.380 -0.087 RESID 5 (S): 0.728 -0.277 ----- 1.046 0.295 0.284 RESID 6 (H): -3.002 0.165 ----- -2.171 -1.234 -0.071 RESID 7 (T): 3.360 -0.247 1.183 1.077 -0.405 0.443 RESID 8 (T): -1.071 -0.023 -0.089 -0.353 -6.893 0.304 RESID 9 (P): ----- -0.388 ----- -1.242 -0.313 ----- RESID 10 (W): -2.357 -0.369 0.111 0.415 -1.401 -0.593 RESID 11 (T): -3.175 -0.234 -0.054 0.964 0.663 -0.371 RESID 12 (N): -1.777 -0.297 -0.300 0.147 0.541 -0.236 RESID 13 (P): ----- -0.111 ----- -0.347 0.082 ----- RESID 14 (G): 3.845 ----- 1.187 1.619 ----- -0.161 RESID 15 (L): 4.180 -0.487 1.607 2.497 -1.296 0.522 RESID 16 (A): -1.055 -0.189 -0.371 0.699 0.187 -0.337 RESID 17 (E): 0.164 -0.222 -0.453 0.484 -0.650 -0.042 RESID 18 (N): -1.392 -0.063 1.183 0.645 -0.025 0.276 RESID 19 (F): 0.756 -0.152 -0.381 -0.060 0.751 0.432 RESID 20 (M): 1.325 -0.238 0.710 0.589 1.928 0.050 RESID 21 (N): -2.543 0.006 0.265 -0.431 -0.301 0.526 RESID 22 (S): 1.011 -0.331 1.803 1.131 -0.030 0.084 RESID 23 (F): -0.316 -0.272 -1.254 1.292 -0.893 0.472 RESID 24 (M): 1.181 0.388 1.226 0.221 0.834 -0.021 RESID 25 (Q): 2.868 -0.087 2.032 0.928 -0.056 0.381 RESID 26 (G): 1.208 ----- 0.839 1.359 ----- 0.499 RESID 27 (L): -0.580 -0.338 0.631 1.641 0.236 0.124 RESID 28 (S): -5.431 -0.051 -0.705 0.627 0.109 -0.301 RESID 29 (S): -0.815 -0.052 0.490 0.032 1.138 -0.091 RESID 30 (M): -0.125 -0.089 -0.180 1.611 -0.068 0.088 RESID 31 (P): ----- 0.132 ----- 0.359 0.084 ----- RESID 32 (G): -4.110 ----- -1.416 -0.220 ----- -0.284 RESID 33 (F): -6.809 0.639 0.652 -1.367 2.768 0.510 RESID 34 (T): -1.402 -0.092 -0.603 0.389 0.101 0.584 RESID 35 (A): -0.834 -0.124 1.624 1.371 0.001 0.246 RESID 36 (S): 0.639 -0.191 0.478 0.823 -0.844 0.448 RESID 37 (Q): -0.812 -0.095 0.753 0.591 -0.356 -0.096 RESID 38 (L): -0.338 -0.121 0.725 0.212 -0.151 -0.243 RESID 39 (D): 3.650 0.023 2.190 0.415 1.009 0.204 RESID 40 (D): 5.308 -0.329 1.416 2.113 -2.514 0.778 RESID 41 (M): 1.262 -0.637 -0.462 1.964 2.339 0.681 RESID 42 (S): -0.038 -0.087 1.231 0.909 0.386 0.785 RESID 43 (T): 0.777 -0.186 0.300 0.786 0.839 0.825 RESID 44 (I): -0.065 -0.236 1.076 -0.248 -1.107 0.094 RESID 45 (A): 2.572 -0.056 0.275 1.271 -0.197 1.292 RESID 46 (Q): 1.639 -0.219 1.374 1.715 -0.284 0.602 RESID 47 (S): -1.708 -0.005 1.194 0.800 0.104 0.619 RESID 48 (M): 2.809 0.017 -0.496 0.583 -0.025 0.288 RESID 49 (V): 5.614 -0.253 0.232 1.616 1.003 0.922 RESID 50 (Q): -1.030 0.025 1.047 0.217 -0.119 0.452 RESID 51 (S): 0.876 -0.313 -0.381 0.865 0.172 0.424 RESID 52 (I): 0.535 -0.252 0.872 1.198 -0.264 0.137 RESID 53 (Q): -0.535 -0.006 0.249 -0.345 -0.516 -0.015 RESID 54 (S): -1.602 0.101 0.271 -1.262 0.065 0.035 RESID 55 (L): -0.433 -0.082 0.857 0.272 1.163 0.374 RESID 56 (A): 0.285 0.021 0.943 0.460 -0.338 0.474 RESID 57 (A): 2.076 0.070 -0.292 0.678 -0.572 0.215 RESID 58 (Q): -2.841 0.133 0.149 -0.279 1.841 -0.455 RESID 59 (G): 2.446 ----- 0.060 1.154 ----- 0.359 RESID 60 (R): -1.921 0.005 -0.628 0.836 1.317 -0.424 RESID 61 (T): -6.625 -0.138 -0.684 -1.064 0.328 0.092 RESID 62 (S): -5.982 0.098 -0.337 1.625 -1.247 -0.473 RESID 63 (P): ----- 0.290 ----- 0.827 0.219 ----- RESID 64 (N): -2.895 -0.050 ----- -0.655 -0.022 -0.030 RESID 65 (K): -0.708 -0.181 0.312 1.803 0.818 0.454 RESID 66 (L): -0.517 -0.025 -0.570 0.446 -0.370 0.305 RESID 67 (Q): 4.644 -0.308 0.842 1.558 -0.161 1.100 RESID 68 (A): 0.387 -0.361 2.590 1.653 -0.160 -0.564 RESID 69 (L): 1.797 -0.422 1.942 3.339 -0.443 0.972 RESID 70 (N): 0.133 -0.305 0.717 1.996 -0.237 0.555 RESID 71 (M): -0.513 0.469 0.608 -2.486 -2.581 0.204 RESID 72 (A): 4.184 0.237 0.127 -0.230 0.701 0.027 RESID 73 (F): -1.366 -0.520 0.062 1.089 0.070 0.816 RESID 74 (A): 0.545 -0.485 -0.218 0.589 0.884 0.571 RESID 75 (S): -1.785 -0.369 ----- -0.173 -0.522 0.405 RESID 76 (S): -0.059 -0.606 ----- 1.909 0.343 0.384 RESID 77 (M): -0.967 0.084 -0.029 0.504 1.802 -0.360 RESID 78 (A): -2.729 -0.219 -1.413 -0.305 1.073 0.194 RESID 79 (E): -1.619 0.122 -0.265 0.286 0.184 0.619 RESID 80 (I): 3.113 -0.182 1.141 0.626 -0.219 0.524 RESID 81 (A): -3.021 -0.130 -2.225 0.074 0.335 -0.068 RESID 82 (A): -3.095 -0.071 -1.150 -0.556 2.710 -0.623 RESID 83 (S): -3.698 0.048 0.212 -0.646 0.625 0.249 RESID 84 (E): 2.120 -0.114 1.986 1.115 -4.894 -0.051 RESID 85 (E): 5.342 -0.103 2.227 1.543 -1.581 0.174 RESID 86 (G): 2.025 ----- 0.273 -1.216 ----- 0.370 RESID 87 (G): -2.931 ----- -0.066 -0.548 ----- 0.135 RESID 88 (G): 2.288 ----- 0.243 1.252 ----- 1.440 RESID 89 (S): 0.793 -0.295 -1.126 0.986 -3.169 0.800 RESID 90 (L): -1.821 -0.307 0.944 0.245 -0.467 0.129 RESID 91 (S): 3.507 -0.076 1.012 -0.046 -0.255 0.039 RESID 92 (T): 4.392 -0.169 -0.372 0.742 -0.517 0.495 RESID 93 (K): -0.345 -0.622 ----- 1.761 2.557 0.014 RESID 94 (T): -2.474 -0.464 0.649 0.796 -0.038 0.603 RESID 95 (S): 0.813 -0.019 1.396 0.440 -0.137 0.426 RESID 96 (S): 2.762 -0.190 ----- 0.231 -1.532 1.089 RESID 97 (I): -0.376 0.049 -0.057 0.752 -0.242 0.714 RESID 98 (A): 0.210 -0.015 1.214 0.967 0.122 0.773 RESID 99 (S): 0.676 0.086 0.002 0.138 -0.013 0.208 RESID 100 (A): 0.181 0.137 ----- 0.438 0.390 0.673 RESID 101 (M): 1.200 0.124 ----- -0.649 0.154 0.655 RESID 102 (S): 2.111 -0.071 ----- 1.798 0.145 0.304 RESID 103 (N): -2.379 -0.069 ----- 0.651 -0.225 0.328 RESID 104 (A): 0.771 0.367 2.190 0.590 0.364 0.351 RESID 105 (F): 2.128 -0.257 1.104 2.296 0.662 0.724 RESID 106 (L): 4.528 -0.451 0.155 1.624 0.180 0.993 RESID 107 (Q): -2.056 -0.163 -0.313 -0.077 0.315 0.854 RESID 108 (T): -3.055 -0.066 -0.058 0.093 1.068 -0.008 RESID 109 (T): -3.898 0.105 0.278 -0.643 0.714 0.772 RESID 110 (G): 0.943 ----- -0.394 0.530 ----- -0.157 RESID 111 (V): 0.206 -0.212 0.352 0.034 0.015 0.175 RESID 112 (V): 0.312 -0.872 0.721 3.615 -1.667 0.414 RESID 113 (N): ----- -0.058 ----- -1.006 -0.609 ----- RESID 114 (Q): -1.849 -0.340 -0.638 -1.372 -1.624 -0.013 RESID 115 (P): ----- 0.027 ----- 1.348 0.100 ----- RESID 116 (F): -0.028 -0.008 -0.358 0.092 0.105 0.229 RESID 117 (I): 1.405 -0.288 0.974 1.749 -0.105 -0.039 RESID 118 (N): 0.067 -0.060 -0.738 -1.062 -0.876 1.163 RESID 119 (E): 2.116 -0.053 0.113 0.212 -0.415 0.492 RESID 120 (I): 0.305 -0.293 0.085 -0.645 -1.171 0.619 RESID 121 (T): 1.387 -0.229 0.624 0.877 0.092 0.609 RESID 122 (Q): 0.831 -0.065 0.871 0.209 -0.008 0.137 RESID 123 (L): 0.272 -0.042 -0.282 0.169 -0.509 0.432 RESID 124 (V): -1.427 -0.404 -1.059 1.109 0.291 -0.047 RESID 125 (S): -4.375 -0.135 -0.427 0.309 -0.399 -0.342 RESID 126 (M): 1.926 -0.166 0.865 0.271 1.140 -0.105 RESID 127 (F): 0.558 0.382 0.636 -2.613 0.084 0.928 RESID 128 (A): 2.486 0.021 -0.578 -0.168 0.619 0.555 RESID 129 (Q): -1.047 0.088 -1.000 -0.843 0.413 0.128 RESID 130 (A): 0.851 0.053 -0.182 0.038 0.175 -0.122 RESID 131 (G): 0.431 ----- -1.837 -0.167 ----- 0.038 RESID 132 (M): 0.443 -0.023 -0.308 -0.153 1.570 -0.279 RESID 133 (N): 0.684 0.203 -1.497 -0.622 0.613 0.117 RESID 134 (D): -0.346 0.083 -0.721 -1.669 -0.355 0.228 RESID 135 (V): 3.729 0.569 1.104 -1.369 3.140 -0.060 RESID 136 (S): 9.574 0.391 -1.550 -1.295 3.115 -0.257 DATA CS_STAT_INFO N RMS: 2.549 ppm Count: 128 Average Difference: -0.159 +/- 2.554 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 144 Average Difference: 0.084 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 115 Average Difference: -0.272 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 134 Average Difference: -0.431 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 124 Average Difference: -0.002 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 128 Average Difference: -0.279 +/- 0.411 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 108.952 2.044 RESID 3 (G): CA 45.476 45.476 45.056 0.420 RESID 3 (G): H 8.591 8.591 7.748 0.843 RESID 4 (N): N 118.637 118.637 121.784 -3.147 RESID 4 (N): HA 4.728 4.728 4.802 -0.074 RESID 4 (N): CA 53.170 53.170 52.628 0.542 RESID 4 (N): CB 39.064 39.064 39.141 -0.077 RESID 4 (N): H 8.318 8.318 8.728 -0.410 RESID 5 (S): N 116.285 116.285 115.611 0.674 RESID 5 (S): HA 4.352 4.352 4.269 0.083 RESID 5 (S): CA 58.593 58.593 58.773 -0.180 RESID 5 (S): CB 63.633 63.633 62.852 0.781 RESID 5 (S): H 8.280 8.280 7.946 0.334 RESID 6 (H): N 119.777 119.777 121.194 -1.417 RESID 6 (H): HA 4.738 4.738 4.781 -0.043 RESID 6 (H): CA 55.344 55.344 54.706 0.638 RESID 6 (H): CB 29.328 29.328 31.082 -1.754 RESID 6 (H): H 8.460 8.460 7.757 0.703 RESID 7 (T): N 115.111 115.111 113.764 1.347 RESID 7 (T): HA 4.217 4.217 4.510 -0.293 RESID 7 (T): C 173.970 173.970 173.727 0.243 RESID 7 (T): CA 62.118 62.118 61.198 0.920 RESID 7 (T): CB 69.871 69.871 69.509 0.362 RESID 7 (T): H 8.202 8.202 8.374 -0.172 RESID 8 (T): N 113.695 113.695 112.976 0.719 RESID 8 (T): HA 4.439 4.439 4.549 -0.110 RESID 8 (T): C 172.664 172.664 172.669 -0.005 RESID 8 (T): CA 58.847 58.847 58.830 0.017 RESID 8 (T): CB 62.183 62.183 69.608 -7.425 RESID 8 (T): H 8.113 8.113 7.645 0.468 RESID 9 (P): HA 3.965 3.965 4.353 -0.388 RESID 9 (P): CA 63.436 63.436 64.233 -0.797 RESID 9 (P): CB 31.171 31.171 31.666 -0.495 RESID 10 (W): N 108.872 108.872 111.907 -3.035 RESID 10 (W): HA 4.589 4.589 4.874 -0.285 RESID 10 (W): C 175.817 175.817 175.929 -0.112 RESID 10 (W): CA 55.172 55.172 54.770 0.402 RESID 10 (W): CB 26.975 26.975 27.809 -0.834 RESID 10 (W): H 6.511 6.511 7.010 -0.499 RESID 11 (T): N 113.736 113.736 116.374 -2.638 RESID 11 (T): HA 3.899 3.899 4.131 -0.232 RESID 11 (T): C 173.970 173.970 174.066 -0.096 RESID 11 (T): CA 65.731 65.731 64.338 1.393 RESID 11 (T): CB 69.609 69.609 69.057 0.552 RESID 11 (T): H 7.310 7.310 7.476 -0.166 RESID 12 (N): N 112.814 112.814 116.608 -3.794 RESID 12 (N): HA 4.672 4.672 5.147 -0.475 RESID 12 (N): C 172.889 172.889 173.078 -0.189 RESID 12 (N): CA 52.128 52.128 50.874 1.254 RESID 12 (N): CB 38.699 38.699 37.947 0.752 RESID 12 (N): H 7.234 7.234 7.491 -0.257 RESID 13 (P): HA 4.082 4.082 4.283 -0.201 RESID 13 (P): CA 65.642 65.642 66.298 -0.656 RESID 13 (P): CB 32.053 32.053 31.808 0.246 RESID 14 (G): N 107.424 107.424 106.510 0.914 RESID 14 (G): C 175.952 175.952 176.591 -0.639 RESID 14 (G): CA 47.190 47.190 47.029 0.161 RESID 14 (G): H 8.288 8.288 8.359 -0.071 RESID 15 (L): N 122.906 122.906 122.242 0.664 RESID 15 (L): HA 4.030 4.030 3.977 0.053 RESID 15 (L): C 178.564 178.564 179.013 -0.449 RESID 15 (L): CA 57.876 57.876 57.268 0.608 RESID 15 (L): CB 42.316 42.316 41.545 0.771 RESID 15 (L): H 7.956 7.956 8.822 -0.866 RESID 16 (A): N 122.949 122.949 122.831 0.118 RESID 16 (A): HA 4.105 4.105 4.056 0.049 RESID 16 (A): C 179.104 179.104 179.686 -0.582 RESID 16 (A): CA 55.980 55.980 55.223 0.757 RESID 16 (A): CB 19.135 19.135 18.474 0.660 RESID 16 (A): H 7.598 7.598 7.921 -0.323 RESID 17 (E): N 116.632 116.632 116.998 -0.366 RESID 17 (E): HA 3.820 3.820 3.938 -0.118 RESID 17 (E): C 177.993 177.993 178.655 -0.662 RESID 17 (E): CA 59.049 59.049 58.522 0.527 RESID 17 (E): CB 28.721 28.721 29.329 -0.608 RESID 17 (E): H 8.097 8.097 8.120 -0.023 RESID 18 (N): N 117.645 117.645 119.344 -1.699 RESID 18 (N): HA 4.427 4.427 4.454 -0.027 RESID 18 (N): C 178.347 178.347 177.413 0.934 RESID 18 (N): CA 56.094 56.094 56.176 -0.082 RESID 18 (N): CB 38.124 38.124 38.275 -0.151 RESID 18 (N): H 8.196 8.196 8.072 0.124 RESID 19 (F): N 123.188 123.188 121.391 1.797 RESID 19 (F): HA 3.951 3.951 4.085 -0.134 RESID 19 (F): C 176.837 176.837 177.308 -0.471 RESID 19 (F): CA 61.897 61.897 61.746 0.151 RESID 19 (F): CB 39.729 39.729 39.024 0.705 RESID 19 (F): H 8.868 8.868 8.446 0.422 RESID 20 (M): N 118.140 118.140 116.999 1.141 RESID 20 (M): HA 3.303 3.303 3.595 -0.292 RESID 20 (M): C 178.924 178.924 178.261 0.663 RESID 20 (M): CA 60.043 60.043 59.427 0.616 RESID 20 (M): CB 33.527 33.527 31.803 1.724 RESID 20 (M): H 7.644 7.644 7.416 0.228 RESID 21 (N): N 116.213 116.213 118.742 -2.529 RESID 21 (N): HA 4.453 4.453 4.417 0.036 RESID 21 (N): C 178.249 178.249 177.741 0.508 RESID 21 (N): CA 55.949 55.949 57.002 -1.053 RESID 21 (N): CB 38.097 38.097 38.468 -0.371 RESID 21 (N): H 8.169 8.169 8.359 -0.190 RESID 22 (S): N 117.086 117.086 113.986 3.100 RESID 22 (S): HA 4.152 4.152 4.222 -0.070 RESID 22 (S): C 178.143 178.143 174.792 3.351 RESID 22 (S): CA 62.154 62.154 61.018 1.136 RESID 22 (S): CB 62.709 62.709 62.960 -0.251 RESID 22 (S): H 8.650 8.650 8.491 0.159 RESID 23 (F): N 124.044 124.044 122.328 1.716 RESID 23 (F): HA 3.868 3.868 4.382 -0.514 RESID 23 (F): C 175.652 175.652 176.364 -0.712 RESID 23 (F): CA 62.118 62.118 60.058 2.060 RESID 23 (F): CB 38.250 38.250 39.973 -1.723 RESID 23 (F): H 8.394 8.394 7.265 1.129 RESID 24 (M): N 117.794 117.794 118.533 -0.739 RESID 24 (M): HA 4.177 4.177 3.838 0.339 RESID 24 (M): C 179.797 179.797 178.561 1.236 RESID 24 (M): CA 56.498 56.498 57.062 -0.564 RESID 24 (M): CB 31.903 31.903 31.262 0.640 RESID 24 (M): H 7.781 7.781 8.638 -0.857 RESID 25 (Q): N 119.477 119.477 117.801 1.676 RESID 25 (Q): HA 3.964 3.964 3.975 -0.011 RESID 25 (Q): C 179.870 179.870 178.073 1.797 RESID 25 (Q): CA 58.748 58.748 59.255 -0.507 RESID 25 (Q): CB 28.384 28.384 27.873 0.511 RESID 25 (Q): H 8.233 8.233 8.085 0.148 RESID 26 (G): N 107.052 107.052 108.352 -1.300 RESID 26 (G): C 176.387 176.387 176.377 0.010 RESID 26 (G): CA 46.673 46.673 45.861 0.812 RESID 26 (G): H 7.936 7.936 7.285 0.651 RESID 27 (L): N 122.471 122.471 122.849 -0.378 RESID 27 (L): HA 3.718 3.718 3.903 -0.185 RESID 27 (L): C 178.564 178.564 178.733 -0.169 RESID 27 (L): CA 57.193 57.193 56.574 0.619 RESID 27 (L): CB 41.693 41.693 41.235 0.458 RESID 27 (L): H 8.157 8.157 8.217 -0.060 RESID 28 (S): N 109.215 109.215 114.040 -4.825 RESID 28 (S): HA 4.064 4.064 4.214 -0.150 RESID 28 (S): C 174.421 174.421 175.355 -0.934 RESID 28 (S): CA 61.444 61.444 60.440 1.004 RESID 28 (S): CB 63.210 63.210 62.849 0.361 RESID 28 (S): H 7.469 7.469 8.132 -0.663 RESID 29 (S): N 114.308 114.308 114.740 -0.432 RESID 29 (S): HA 4.667 4.667 4.524 0.143 RESID 29 (S): C 173.970 173.970 174.238 -0.268 RESID 29 (S): CA 57.914 57.914 58.641 -0.727 RESID 29 (S): CB 64.359 64.359 63.677 0.682 RESID 29 (S): H 7.383 7.383 7.494 -0.111 RESID 30 (M): N 122.604 122.604 121.407 1.197 RESID 30 (M): HA 4.882 4.882 4.887 -0.005 RESID 30 (M): C 174.195 174.195 174.156 0.039 RESID 30 (M): CA 53.753 53.753 51.378 2.375 RESID 30 (M): CB 32.013 32.013 31.829 0.184 RESID 30 (M): H 7.804 7.804 7.518 0.286 RESID 31 (P): HA 4.666 4.666 4.617 0.049 RESID 31 (P): CA 63.697 63.697 63.097 0.600 RESID 31 (P): CB 32.953 32.953 33.123 -0.170 RESID 32 (G): N 104.648 104.648 108.240 -3.592 RESID 32 (G): C 172.454 172.454 173.523 -1.069 RESID 32 (G): CA 45.421 45.421 44.903 0.518 RESID 32 (G): H 8.363 8.363 8.545 -0.182 RESID 33 (F): N 116.917 116.917 123.217 -6.300 RESID 33 (F): HA 5.287 5.287 4.733 0.554 RESID 33 (F): C 176.387 176.387 175.482 0.905 RESID 33 (F): CA 56.902 56.902 58.043 -1.141 RESID 33 (F): CB 42.290 42.290 39.707 2.583 RESID 33 (F): H 8.118 8.118 7.837 0.281 RESID 34 (T): N 113.457 113.457 114.335 -0.878 RESID 34 (T): HA 4.494 4.494 4.681 -0.187 RESID 34 (T): C 175.066 175.066 175.661 -0.595 RESID 34 (T): CA 59.946 59.946 59.217 0.729 RESID 34 (T): CB 70.967 70.967 71.200 -0.232 RESID 34 (T): H 8.727 8.727 8.148 0.579 RESID 35 (A): N 122.737 122.737 124.317 -1.580 RESID 35 (A): HA 4.085 4.085 4.032 0.053 RESID 35 (A): C 180.755 180.755 179.894 0.861 RESID 35 (A): CA 55.523 55.523 55.497 0.026 RESID 35 (A): CB 18.070 18.070 17.888 0.182 RESID 35 (A): H 8.913 8.913 8.696 0.217 RESID 36 (S): N 113.331 113.331 112.832 0.499 RESID 36 (S): HA 4.244 4.244 4.274 -0.030 RESID 36 (S): C 177.033 177.033 176.955 0.078 RESID 36 (S): CA 61.453 61.453 61.437 0.016 RESID 36 (S): CB 62.529 62.529 62.384 0.145 RESID 36 (S): H 8.347 8.347 8.417 -0.070 RESID 37 (Q): N 122.548 122.548 120.134 2.414 RESID 37 (Q): HA 4.059 4.059 4.324 -0.265 RESID 37 (Q): C 179.149 179.149 178.131 1.018 RESID 37 (Q): CA 58.967 58.967 57.347 1.620 RESID 37 (Q): CB 28.021 28.021 28.811 -0.790 RESID 37 (Q): H 7.500 7.500 7.447 0.053 RESID 38 (L): N 117.948 117.948 122.208 -4.260 RESID 38 (L): HA 3.892 3.892 4.164 -0.272 RESID 38 (L): C 179.675 179.675 178.796 0.879 RESID 38 (L): CA 57.959 57.959 57.479 0.480 RESID 38 (L): CB 41.493 41.493 41.548 -0.055 RESID 38 (L): H 8.217 8.217 8.877 -0.660 RESID 39 (D): N 120.923 120.923 118.625 2.298 RESID 39 (D): HA 4.411 4.411 4.331 0.080 RESID 39 (D): C 179.224 179.224 178.212 1.012 RESID 39 (D): CA 57.606 57.606 58.160 -0.554 RESID 39 (D): CB 41.828 41.828 40.834 0.994 RESID 39 (D): H 8.192 8.192 8.008 0.184 RESID 40 (D): N 123.608 123.608 119.004 4.604 RESID 40 (D): HA 4.217 4.217 4.595 -0.378 RESID 40 (D): C 179.600 179.600 178.277 1.323 RESID 40 (D): CA 58.640 58.640 56.015 2.625 RESID 40 (D): CB 39.312 39.312 41.461 -2.149 RESID 40 (D): H 8.366 8.366 7.649 0.717 RESID 41 (M): N 118.772 118.772 116.518 2.254 RESID 41 (M): HA 3.638 3.638 4.340 -0.702 RESID 41 (M): C 177.693 177.693 177.667 0.026 RESID 41 (M): CA 60.513 60.513 58.769 1.744 RESID 41 (M): CB 34.320 34.320 32.465 1.855 RESID 41 (M): H 8.423 8.423 7.598 0.825 RESID 42 (S): N 115.040 115.040 116.508 -1.468 RESID 42 (S): HA 4.168 4.168 4.309 -0.141 RESID 42 (S): C 177.483 177.483 176.394 1.089 RESID 42 (S): CA 61.923 61.923 61.897 0.026 RESID 42 (S): CB 63.084 63.084 63.038 0.046 RESID 42 (S): H 8.901 8.901 8.119 0.782 RESID 43 (T): N 118.747 118.747 117.338 1.409 RESID 43 (T): HA 3.914 3.914 4.050 -0.136 RESID 43 (T): C 177.258 177.258 176.735 0.523 RESID 43 (T): CA 67.017 67.017 66.662 0.355 RESID 43 (T): CB 69.500 69.500 68.266 1.234 RESID 43 (T): H 8.479 8.479 7.598 0.881 RESID 44 (I): N 121.898 121.898 120.736 1.162 RESID 44 (I): HA 3.703 3.703 3.826 -0.123 RESID 44 (I): C 178.564 178.564 177.382 1.182 RESID 44 (I): CA 64.064 64.064 64.750 -0.686 RESID 44 (I): CB 36.209 36.209 37.269 -1.060 RESID 44 (I): H 7.807 7.807 7.775 0.032 RESID 45 (A): N 124.002 124.002 123.019 0.983 RESID 45 (A): HA 4.042 4.042 4.296 -0.254 RESID 45 (A): C 179.404 179.404 179.328 0.076 RESID 45 (A): CA 56.541 56.541 55.586 0.955 RESID 45 (A): CB 18.458 18.458 18.667 -0.209 RESID 45 (A): H 9.145 9.145 7.841 1.304 RESID 46 (Q): N 115.753 115.753 115.495 0.258 RESID 46 (Q): HA 4.023 4.023 4.141 -0.118 RESID 46 (Q): C 179.014 179.014 178.398 0.616 RESID 46 (Q): CA 58.953 58.953 58.312 0.640 RESID 46 (Q): CB 28.400 28.400 28.057 0.343 RESID 46 (Q): H 8.459 8.459 8.562 -0.103 RESID 47 (S): N 116.041 116.041 116.807 -0.766 RESID 47 (S): HA 4.258 4.258 4.304 -0.046 RESID 47 (S): C 177.483 177.483 176.206 1.277 RESID 47 (S): CA 62.328 62.328 61.235 1.093 RESID 47 (S): CB 63.154 63.154 63.047 0.107 RESID 47 (S): H 7.961 7.961 7.357 0.604 RESID 48 (M): N 122.349 122.349 121.350 0.999 RESID 48 (M): HA 4.376 4.376 4.258 0.118 RESID 48 (M): C 177.798 177.798 178.499 -0.701 RESID 48 (M): CA 58.198 58.198 58.043 0.155 RESID 48 (M): CB 32.102 32.102 32.129 -0.027 RESID 48 (M): H 8.508 8.508 8.254 0.254 RESID 49 (V): N 122.061 122.061 115.313 6.748 RESID 49 (V): HA 3.442 3.442 3.591 -0.149 RESID 49 (V): C 177.910 177.910 177.643 0.267 RESID 49 (V): CA 67.923 67.923 66.428 1.495 RESID 49 (V): CB 31.759 31.759 31.114 0.645 RESID 49 (V): H 8.541 8.541 7.910 0.631 RESID 50 (Q): N 118.465 118.465 119.154 -0.689 RESID 50 (Q): HA 4.057 4.057 4.182 -0.125 RESID 50 (Q): C 179.449 179.449 178.528 0.921 RESID 50 (Q): CA 59.025 59.025 59.035 -0.010 RESID 50 (Q): CB 28.007 28.007 28.429 -0.422 RESID 50 (Q): H 8.165 8.165 7.652 0.513 RESID 51 (S): N 117.659 117.659 116.659 1.000 RESID 51 (S): HA 3.854 3.854 4.165 -0.311 RESID 51 (S): C 176.374 176.374 176.759 -0.385 RESID 51 (S): CA 62.642 62.642 61.964 0.678 RESID 51 (S): CB 63.039 63.039 63.015 0.024 RESID 51 (S): H 8.199 8.199 8.058 0.141 RESID 52 (I): N 122.930 122.930 121.966 0.964 RESID 52 (I): HA 3.380 3.380 3.635 -0.255 RESID 52 (I): C 178.684 178.684 177.704 0.980 RESID 52 (I): CA 66.315 66.315 64.993 1.322 RESID 52 (I): CB 37.548 37.548 37.910 -0.362 RESID 52 (I): H 8.068 8.068 7.742 0.326 RESID 53 (Q): N 118.774 118.774 118.802 -0.028 RESID 53 (Q): HA 3.913 3.913 3.966 -0.053 RESID 53 (Q): C 179.014 179.014 178.453 0.561 RESID 53 (Q): CA 59.168 59.168 59.202 -0.034 RESID 53 (Q): CB 28.017 28.017 28.236 -0.219 RESID 53 (Q): H 8.459 8.459 8.286 0.173 RESID 54 (S): N 115.452 115.452 117.576 -2.124 RESID 54 (S): HA 4.294 4.294 4.217 0.077 RESID 54 (S): C 176.822 176.822 176.671 0.151 RESID 54 (S): CA 61.276 61.276 62.210 -0.934 RESID 54 (S): CB 62.873 62.873 62.935 -0.062 RESID 54 (S): H 8.330 8.330 8.120 0.210 RESID 55 (L): N 121.066 121.066 121.467 -0.401 RESID 55 (L): HA 3.981 3.981 4.021 -0.040 RESID 55 (L): C 179.434 179.434 178.356 1.078 RESID 55 (L): CA 57.976 57.976 57.761 0.215 RESID 55 (L): CB 42.606 42.606 41.513 1.093 RESID 55 (L): H 8.211 8.211 7.760 0.451 RESID 56 (A): N 122.497 122.497 122.355 0.142 RESID 56 (A): HA 4.149 4.149 4.167 -0.018 RESID 56 (A): C 180.530 180.530 179.478 1.052 RESID 56 (A): CA 55.069 55.069 54.577 0.492 RESID 56 (A): CB 17.962 17.962 18.428 -0.466 RESID 56 (A): H 8.902 8.902 7.963 0.939 RESID 57 (A): N 122.922 122.922 119.252 3.670 RESID 57 (A): HA 4.157 4.157 4.118 0.039 RESID 57 (A): C 179.344 179.344 179.434 -0.090 RESID 57 (A): CA 54.998 54.998 54.149 0.849 RESID 57 (A): CB 18.029 18.029 18.493 -0.464 RESID 57 (A): H 8.140 8.140 7.818 0.322 RESID 58 (Q): N 113.359 113.359 116.645 -3.286 RESID 58 (Q): HA 4.362 4.362 4.360 0.002 RESID 58 (Q): C 176.612 176.612 176.187 0.425 RESID 58 (Q): CA 55.598 55.598 55.447 0.151 RESID 58 (Q): CB 31.075 31.075 29.422 1.653 RESID 58 (Q): H 7.415 7.415 7.851 -0.436 RESID 59 (G): N 109.012 109.012 108.614 0.398 RESID 59 (G): C 174.856 174.856 174.615 0.241 RESID 59 (G): CA 46.761 46.761 45.352 1.409 RESID 59 (G): H 7.979 7.979 7.690 0.289 RESID 60 (R): N 115.906 115.906 117.837 -1.931 RESID 60 (R): HA 4.602 4.602 4.606 -0.004 RESID 60 (R): C 175.847 175.847 175.643 0.204 RESID 60 (R): CA 55.808 55.808 54.830 0.978 RESID 60 (R): CB 32.406 32.406 30.694 1.712 RESID 60 (R): H 8.126 8.126 8.265 -0.139 RESID 61 (T): N 107.985 107.985 114.077 -6.092 RESID 61 (T): HA 4.125 4.125 4.431 -0.306 RESID 61 (T): C 173.654 173.654 173.906 -0.252 RESID 61 (T): CA 62.194 62.194 62.250 -0.056 RESID 61 (T): CB 69.512 69.512 69.630 -0.118 RESID 61 (T): H 7.663 7.663 7.900 -0.237 RESID 62 (S): N 113.733 113.733 118.145 -4.412 RESID 62 (S): HA 4.973 4.973 4.909 0.064 RESID 62 (S): C 173.207 173.207 173.230 -0.023 RESID 62 (S): CA 56.343 56.343 55.184 1.159 RESID 62 (S): CB 63.992 63.992 64.802 -0.810 RESID 62 (S): H 7.057 7.057 8.074 -1.017 RESID 63 (P): HA 4.702 4.702 4.422 0.280 RESID 63 (P): CA 66.300 66.300 65.684 0.616 RESID 63 (P): CB 32.236 32.236 32.219 0.017 RESID 64 (N): N 114.886 114.886 117.611 -2.725 RESID 64 (N): HA 4.402 4.402 4.355 0.047 RESID 64 (N): CA 56.251 56.251 57.330 -1.079 RESID 64 (N): CB 38.037 38.037 37.585 0.452 RESID 64 (N): H 8.642 8.642 8.637 0.005 RESID 65 (K): N 119.774 119.774 120.037 -0.263 RESID 65 (K): HA 3.806 3.806 3.981 -0.175 RESID 65 (K): C 178.999 178.999 178.922 0.077 RESID 65 (K): CA 60.878 60.878 59.152 1.726 RESID 65 (K): CB 33.237 33.237 32.169 1.068 RESID 65 (K): H 7.882 7.882 8.162 -0.280 RESID 66 (L): N 117.686 117.686 118.810 -1.124 RESID 66 (L): HA 4.022 4.022 4.003 0.019 RESID 66 (L): C 178.928 178.928 179.594 -0.666 RESID 66 (L): CA 57.917 57.917 57.590 0.327 RESID 66 (L): CB 41.533 41.533 41.707 -0.174 RESID 66 (L): H 8.666 8.666 8.269 0.397 RESID 67 (Q): N 124.469 124.469 119.503 4.966 RESID 67 (Q): HA 3.292 3.292 3.684 -0.392 RESID 67 (Q): C 178.789 178.789 178.265 0.524 RESID 67 (Q): CA 59.891 59.891 58.474 1.417 RESID 67 (Q): CB 28.159 28.159 28.561 -0.402 RESID 67 (Q): H 8.997 8.997 8.259 0.738 RESID 68 (A): N 121.986 121.986 120.980 1.006 RESID 68 (A): HA 3.810 3.810 4.195 -0.385 RESID 68 (A): C 180.320 180.320 178.079 2.241 RESID 68 (A): CA 55.503 55.503 54.016 1.487 RESID 68 (A): CB 18.212 18.212 18.485 -0.273 RESID 68 (A): H 7.427 7.427 8.326 -0.899 RESID 69 (L): N 118.881 118.881 115.602 3.279 RESID 69 (L): HA 4.052 4.052 4.488 -0.436 RESID 69 (L): C 178.864 178.864 176.400 2.464 RESID 69 (L): CA 57.747 57.747 54.561 3.186 RESID 69 (L): CB 41.894 41.894 41.952 -0.058 RESID 69 (L): H 8.143 8.143 7.142 1.001 RESID 70 (N): N 119.848 119.848 117.676 2.172 RESID 70 (N): HA 4.391 4.391 4.716 -0.325 RESID 70 (N): C 177.483 177.483 176.702 0.781 RESID 70 (N): CA 57.784 57.784 55.253 2.531 RESID 70 (N): CB 39.472 39.472 40.045 -0.573 RESID 70 (N): H 8.456 8.456 7.819 0.637 RESID 71 (M): N 118.843 118.843 118.410 0.433 RESID 71 (M): HA 4.769 4.769 4.345 0.424 RESID 71 (M): C 178.279 178.279 177.600 0.679 RESID 71 (M): CA 56.415 56.415 56.483 -0.068 RESID 71 (M): CB 29.788 29.788 31.535 -1.747 RESID 71 (M): H 7.757 7.757 7.722 0.035 RESID 72 (A): N 126.265 126.265 122.647 3.618 RESID 72 (A): HA 4.242 4.242 4.067 0.175 RESID 72 (A): C 179.059 179.059 179.675 -0.616 RESID 72 (A): CA 55.126 55.126 55.184 -0.058 RESID 72 (A): CB 18.923 18.923 18.044 0.879 RESID 72 (A): H 8.559 8.559 7.789 0.770 RESID 73 (F): N 118.887 118.887 119.295 -0.408 RESID 73 (F): HA 4.063 4.063 4.120 -0.057 RESID 73 (F): C 177.258 177.258 176.538 0.720 RESID 73 (F): CA 61.072 61.072 60.838 0.234 RESID 73 (F): CB 39.305 39.305 38.627 0.678 RESID 73 (F): H 8.337 8.337 7.945 0.392 RESID 74 (A): N 122.360 122.360 120.973 1.387 RESID 74 (A): HA 3.231 3.231 3.735 -0.504 RESID 74 (A): C 179.374 179.374 179.017 0.357 RESID 74 (A): CA 55.816 55.816 54.721 1.095 RESID 74 (A): CB 18.881 18.881 18.600 0.281 RESID 74 (A): H 8.540 8.540 7.854 0.686 RESID 75 (S): N 112.265 112.265 113.301 -1.036 RESID 75 (S): HA 3.858 3.858 4.329 -0.471 RESID 75 (S): CA 62.251 62.251 61.472 0.778 RESID 75 (S): CB 62.874 62.874 63.412 -0.538 RESID 75 (S): H 8.859 8.859 8.300 0.559 RESID 76 (S): N 118.859 118.859 120.221 -1.362 RESID 76 (S): HA 3.964 3.964 4.353 -0.389 RESID 76 (S): CA 63.066 63.066 61.609 1.456 RESID 76 (S): CB 63.377 63.377 62.963 0.414 RESID 76 (S): H 8.065 8.065 8.074 -0.009 RESID 77 (M): N 120.030 120.030 116.567 3.463 RESID 77 (M): HA 4.234 4.234 4.255 -0.021 RESID 77 (M): C 178.354 178.354 177.532 0.822 RESID 77 (M): CA 57.167 57.167 55.163 2.004 RESID 77 (M): CB 32.728 32.728 30.697 2.031 RESID 77 (M): H 7.397 7.397 7.911 -0.514 RESID 78 (A): N 119.880 119.880 121.622 -1.742 RESID 78 (A): HA 3.903 3.903 4.411 -0.508 RESID 78 (A): C 178.354 178.354 179.248 -0.894 RESID 78 (A): CA 55.140 55.140 54.914 0.225 RESID 78 (A): CB 19.101 19.101 19.508 -0.407 RESID 78 (A): H 7.908 7.908 7.476 0.432 RESID 79 (E): N 117.907 117.907 119.442 -1.535 RESID 79 (E): HA 3.939 3.939 4.106 -0.167 RESID 79 (E): C 178.894 178.894 178.782 0.112 RESID 79 (E): CA 59.700 59.700 58.857 0.843 RESID 79 (E): CB 29.647 29.647 28.397 1.250 RESID 79 (E): H 8.576 8.576 8.023 0.553 RESID 80 (I): N 121.918 121.918 119.906 2.012 RESID 80 (I): HA 3.602 3.602 3.791 -0.189 RESID 80 (I): C 179.014 179.014 177.958 1.056 RESID 80 (I): CA 65.131 65.131 65.106 0.025 RESID 80 (I): CB 37.625 37.625 37.468 0.157 RESID 80 (I): H 8.065 8.065 7.972 0.093 RESID 81 (A): N 120.266 120.266 123.139 -2.873 RESID 81 (A): HA 4.148 4.148 4.527 -0.379 RESID 81 (A): C 177.258 177.258 179.281 -2.023 RESID 81 (A): CA 55.140 55.140 54.805 0.335 RESID 81 (A): CB 19.155 19.155 18.782 0.373 RESID 81 (A): H 8.169 8.169 7.791 0.378 RESID 82 (A): N 114.813 114.813 119.338 -4.525 RESID 82 (A): HA 4.051 4.051 4.089 -0.038 RESID 82 (A): C 177.693 177.693 179.533 -1.840 RESID 82 (A): CA 53.767 53.767 54.871 -1.105 RESID 82 (A): CB 20.999 20.999 18.638 2.361 RESID 82 (A): H 8.019 8.019 8.603 -0.584 RESID 83 (S): N 110.140 110.140 111.912 -1.772 RESID 83 (S): HA 4.415 4.415 4.454 -0.039 RESID 83 (S): C 174.856 174.856 174.535 0.321 RESID 83 (S): CA 59.772 59.772 60.437 -0.665 RESID 83 (S): CB 64.952 64.952 64.526 0.426 RESID 83 (S): H 7.823 7.823 7.570 0.253 RESID 84 (E): N 120.696 120.696 121.103 -0.407 RESID 84 (E): HA 4.501 4.501 4.588 -0.087 RESID 84 (E): C 176.597 176.597 174.545 2.052 RESID 84 (E): CA 56.596 56.596 55.144 1.452 RESID 84 (E): CB 28.537 28.537 31.860 -3.323 RESID 84 (E): H 7.666 7.666 8.209 -0.543 RESID 85 (E): N 124.951 124.951 121.536 3.415 RESID 85 (E): HA 4.262 4.262 4.434 -0.172 RESID 85 (E): C 177.258 177.258 175.401 1.857 RESID 85 (E): CA 56.845 56.845 54.757 2.088 RESID 85 (E): CB 30.803 30.803 32.592 -1.788 RESID 85 (E): H 8.735 8.735 8.637 0.098 RESID 86 (G): N 110.356 110.356 107.765 2.591 RESID 86 (G): C 174.856 174.856 173.967 0.889 RESID 86 (G): CA 44.390 44.390 44.799 -0.409 RESID 86 (G): H 8.609 8.609 8.798 -0.189 RESID 87 (G): N 107.569 107.569 108.239 -0.670 RESID 87 (G): C 174.436 174.436 174.487 -0.051 RESID 87 (G): CA 44.260 44.260 44.943 -0.683 RESID 87 (G): H 7.931 7.931 7.865 0.066 RESID 88 (G): N 109.889 109.889 109.995 -0.106 RESID 88 (G): C 173.325 173.325 174.151 -0.826 RESID 88 (G): CA 45.166 45.166 44.519 0.647 RESID 88 (G): H 8.650 8.650 8.012 0.638 RESID 89 (S): N 114.731 114.731 117.338 -2.607 RESID 89 (S): HA 4.411 4.411 4.317 0.094 RESID 89 (S): C 175.066 175.066 175.917 -0.851 RESID 89 (S): CA 57.363 57.363 57.625 -0.262 RESID 89 (S): CB 62.483 62.483 64.238 -1.755 RESID 89 (S): H 8.640 8.640 8.213 0.427 RESID 90 (L): N 123.210 123.210 124.378 -1.168 RESID 90 (L): HA 3.975 3.975 4.018 -0.043 RESID 90 (L): C 179.434 179.434 178.621 0.813 RESID 90 (L): CA 58.343 58.343 58.498 -0.155 RESID 90 (L): CB 41.364 41.364 41.868 -0.504 RESID 90 (L): H 8.976 8.976 8.746 0.230 RESID 91 (S): N 115.789 115.789 112.880 2.909 RESID 91 (S): HA 4.149 4.149 4.186 -0.037 RESID 91 (S): C 177.325 177.325 176.140 1.185 RESID 91 (S): CA 61.794 61.794 61.825 -0.031 RESID 91 (S): CB 62.276 62.276 62.201 0.075 RESID 91 (S): H 8.612 8.612 8.307 0.305 RESID 92 (T): N 122.677 122.677 119.629 3.048 RESID 92 (T): HA 3.919 3.919 4.007 -0.088 RESID 92 (T): C 176.162 176.162 176.620 -0.458 RESID 92 (T): CA 66.719 66.719 67.147 -0.428 RESID 92 (T): CB 68.236 68.236 68.363 -0.127 RESID 92 (T): H 7.871 7.871 7.458 0.413 RESID 93 (K): N 119.820 119.820 121.406 -1.586 RESID 93 (K): HA 3.569 3.569 4.340 -0.771 RESID 93 (K): CA 60.652 60.652 59.643 1.009 RESID 93 (K): CB 33.728 33.728 32.091 1.637 RESID 93 (K): H 8.263 8.263 7.849 0.414 RESID 94 (T): N 113.759 113.759 117.463 -3.704 RESID 94 (T): HA 3.692 3.692 4.111 -0.419 RESID 94 (T): C 177.033 177.033 176.778 0.255 RESID 94 (T): CA 68.122 68.122 67.279 0.843 RESID 94 (T): CB 68.342 68.342 68.366 -0.024 RESID 94 (T): H 8.448 8.448 8.617 -0.169 RESID 95 (S): N 117.547 117.547 117.992 -0.445 RESID 95 (S): HA 4.262 4.262 4.234 0.028 RESID 95 (S): C 177.828 177.828 176.727 1.101 RESID 95 (S): CA 61.758 61.758 62.202 -0.444 RESID 95 (S): CB 62.667 62.667 62.851 -0.184 RESID 95 (S): H 8.173 8.173 8.183 -0.010 RESID 96 (S): N 121.366 121.366 119.299 2.067 RESID 96 (S): HA 4.035 4.035 4.233 -0.198 RESID 96 (S): CA 62.467 62.467 62.654 -0.187 RESID 96 (S): CB 61.755 61.755 63.032 -1.277 RESID 96 (S): H 8.830 8.830 7.617 1.213 RESID 97 (I): N 121.943 121.943 122.798 -0.855 RESID 97 (I): HA 3.809 3.809 3.783 0.026 RESID 97 (I): C 177.693 177.693 177.899 -0.206 RESID 97 (I): CA 66.042 66.042 65.875 0.167 RESID 97 (I): CB 37.536 37.536 37.919 -0.383 RESID 97 (I): H 8.380 8.380 8.447 -0.067 RESID 98 (A): N 122.507 122.507 122.136 0.371 RESID 98 (A): HA 4.040 4.040 4.090 -0.050 RESID 98 (A): C 180.740 180.740 179.907 0.833 RESID 98 (A): CA 56.388 56.388 55.707 0.681 RESID 98 (A): CB 18.154 18.154 18.095 0.059 RESID 98 (A): H 8.624 8.624 8.384 0.240 RESID 99 (S): N 115.850 115.850 116.031 -0.181 RESID 99 (S): HA 4.325 4.325 4.219 0.106 RESID 99 (S): C 177.168 177.168 177.056 0.112 RESID 99 (S): CA 61.867 61.867 62.130 -0.263 RESID 99 (S): CB 63.200 63.200 62.911 0.289 RESID 99 (S): H 8.667 8.667 8.357 0.310 RESID 100 (A): N 124.410 124.410 125.507 -1.097 RESID 100 (A): HA 4.142 4.142 4.879 -0.737 RESID 100 (A): CA 55.388 55.388 54.445 0.943 RESID 100 (A): CB 18.627 18.627 18.475 0.152 RESID 100 (A): H 8.744 8.744 8.175 0.569 RESID 101 (M): N 119.346 119.346 118.331 1.015 RESID 101 (M): HA 4.368 4.368 4.275 0.093 RESID 101 (M): CA 59.163 59.163 57.629 1.534 RESID 101 (M): CB 33.233 33.233 32.247 0.986 RESID 101 (M): H 9.152 9.152 8.639 0.513 RESID 102 (S): N 117.124 117.124 115.235 1.889 RESID 102 (S): HA 4.382 4.382 4.488 -0.106 RESID 102 (S): CA 63.424 63.424 61.679 1.745 RESID 102 (S): CB 62.639 62.639 62.664 -0.026 RESID 102 (S): H 8.766 8.766 8.329 0.437 RESID 103 (N): N 118.601 118.601 119.501 -0.900 RESID 103 (N): HA 4.466 4.466 4.574 -0.108 RESID 103 (N): CA 56.639 56.639 55.673 0.966 RESID 103 (N): CB 38.307 38.307 38.216 0.091 RESID 103 (N): H 8.298 8.298 8.071 0.227 RESID 104 (A): N 122.821 122.821 121.735 1.086 RESID 104 (A): HA 4.239 4.239 4.012 0.227 RESID 104 (A): C 181.701 181.701 178.924 2.777 RESID 104 (A): CA 55.272 55.272 54.200 1.072 RESID 104 (A): CB 18.174 18.174 17.798 0.376 RESID 104 (A): H 7.969 7.969 7.478 0.491 RESID 105 (F): N 119.585 119.585 118.231 1.354 RESID 105 (F): HA 4.208 4.208 4.502 -0.294 RESID 105 (F): C 179.224 179.224 178.044 1.180 RESID 105 (F): CA 64.122 64.122 61.547 2.575 RESID 105 (F): CB 39.567 39.567 39.119 0.448 RESID 105 (F): H 8.647 8.647 7.745 0.902 RESID 106 (L): N 121.925 121.925 117.900 4.025 RESID 106 (L): HA 3.699 3.699 4.119 -0.420 RESID 106 (L): C 179.074 179.074 179.281 -0.207 RESID 106 (L): CA 59.055 59.055 57.740 1.315 RESID 106 (L): CB 41.462 41.462 41.077 0.385 RESID 106 (L): H 8.450 8.450 7.651 0.799 RESID 107 (Q): N 115.214 115.214 118.092 -2.878 RESID 107 (Q): HA 4.102 4.102 4.231 -0.129 RESID 107 (Q): C 176.822 176.822 177.383 -0.561 RESID 107 (Q): CA 57.586 57.586 58.307 -0.721 RESID 107 (Q): CB 29.279 29.279 28.403 0.876 RESID 107 (Q): H 8.444 8.444 7.890 0.554 RESID 108 (T): N 109.014 109.014 112.860 -3.846 RESID 108 (T): HA 4.369 4.369 4.327 0.042 RESID 108 (T): C 175.952 175.952 176.222 -0.270 RESID 108 (T): CA 63.658 63.658 64.134 -0.476 RESID 108 (T): CB 70.179 70.179 68.806 1.373 RESID 108 (T): H 7.631 7.631 7.658 -0.027 RESID 109 (T): N 110.844 110.844 115.229 -4.385 RESID 109 (T): HA 4.477 4.477 4.290 0.187 RESID 109 (T): C 176.162 176.162 175.966 0.196 RESID 109 (T): CA 61.728 61.728 62.660 -0.932 RESID 109 (T): CB 70.659 70.659 69.628 1.031 RESID 109 (T): H 8.623 8.623 7.834 0.789 RESID 110 (G): N 109.549 109.549 108.892 0.657 RESID 110 (G): C 172.889 172.889 173.329 -0.440 RESID 110 (G): CA 45.543 45.543 44.892 0.651 RESID 110 (G): H 8.113 8.113 8.203 -0.090 RESID 111 (V): N 118.903 118.903 118.747 0.156 RESID 111 (V): HA 4.256 4.256 4.398 -0.142 RESID 111 (V): C 174.421 174.421 173.887 0.534 RESID 111 (V): CA 60.761 60.761 59.921 0.840 RESID 111 (V): CB 35.510 35.510 34.536 0.973 RESID 111 (V): H 7.724 7.724 7.508 0.216 RESID 112 (V): N 124.398 124.398 124.650 -0.252 RESID 112 (V): HA 3.233 3.233 4.041 -0.808 RESID 112 (V): C 174.646 174.646 173.892 0.754 RESID 112 (V): CA 63.735 63.735 60.258 3.477 RESID 112 (V): CB 32.806 32.806 33.517 -0.712 RESID 112 (V): H 8.627 8.627 8.278 0.349 RESID 113 (N): HA 4.569 4.569 4.496 0.073 RESID 113 (N): CA 51.207 51.207 52.948 -1.741 RESID 113 (N): CB 38.381 38.381 39.099 -0.718 RESID 114 (Q): N 125.364 125.364 126.808 -1.444 RESID 114 (Q): HA 3.940 3.940 4.091 -0.151 RESID 114 (Q): C 174.811 174.811 175.775 -0.964 RESID 114 (Q): CA 59.636 59.636 60.730 -1.094 RESID 114 (Q): CB 26.092 26.092 27.644 -1.552 RESID 114 (Q): H 8.731 8.731 8.764 -0.033 RESID 115 (P): HA 4.268 4.268 4.277 -0.009 RESID 115 (P): CA 66.661 66.661 65.156 1.505 RESID 115 (P): CB 31.197 31.197 31.246 -0.049 RESID 116 (F): N 118.102 118.102 118.714 -0.612 RESID 116 (F): HA 4.261 4.261 4.230 0.031 RESID 116 (F): C 176.597 176.597 177.231 -0.634 RESID 116 (F): CA 61.290 61.290 61.860 -0.570 RESID 116 (F): CB 39.580 39.580 39.179 0.401 RESID 116 (F): H 7.712 7.712 8.088 -0.376 RESID 117 (I): N 118.950 118.950 116.234 2.716 RESID 117 (I): HA 3.654 3.654 3.975 -0.321 RESID 117 (I): C 178.789 178.789 177.802 0.987 RESID 117 (I): CA 64.640 64.640 62.963 1.677 RESID 117 (I): CB 36.514 36.514 36.619 -0.105 RESID 117 (I): H 7.747 7.747 7.798 -0.051 RESID 118 (N): N 119.204 119.204 118.627 0.577 RESID 118 (N): HA 4.367 4.367 4.620 -0.253 RESID 118 (N): C 177.033 177.033 177.673 -0.640 RESID 118 (N): CA 55.781 55.781 55.999 -0.218 RESID 118 (N): CB 37.485 37.485 38.957 -1.472 RESID 118 (N): H 8.847 8.847 7.943 0.904 RESID 119 (E): N 120.684 120.684 120.067 0.617 RESID 119 (E): HA 3.965 3.965 4.201 -0.236 RESID 119 (E): C 178.564 178.564 178.436 0.128 RESID 119 (E): CA 59.114 59.114 58.289 0.825 RESID 119 (E): CB 28.518 28.518 29.200 -0.682 RESID 119 (E): H 8.081 8.081 7.588 0.493 RESID 120 (I): N 118.037 118.037 119.633 -1.596 RESID 120 (I): HA 3.572 3.572 3.736 -0.164 RESID 120 (I): C 178.279 178.279 177.815 0.464 RESID 120 (I): CA 63.098 63.098 63.950 -0.852 RESID 120 (I): CB 35.252 35.252 36.678 -1.426 RESID 120 (I): H 7.948 7.948 7.506 0.442 RESID 121 (T): N 113.671 113.671 112.438 1.233 RESID 121 (T): HA 3.804 3.804 3.893 -0.089 RESID 121 (T): C 177.258 177.258 176.850 0.408 RESID 121 (T): CA 66.771 66.771 66.023 0.748 RESID 121 (T): CB 68.293 68.293 68.364 -0.071 RESID 121 (T): H 8.345 8.345 7.681 0.664 RESID 122 (Q): N 121.849 121.849 121.182 0.667 RESID 122 (Q): HA 3.999 3.999 4.010 -0.011 RESID 122 (Q): C 179.014 179.014 178.428 0.586 RESID 122 (Q): CA 58.766 58.766 58.466 0.300 RESID 122 (Q): CB 28.432 28.432 28.385 0.047 RESID 122 (Q): H 7.589 7.589 7.902 -0.313 RESID 123 (L): N 120.855 120.855 120.550 0.305 RESID 123 (L): HA 3.418 3.418 3.639 -0.221 RESID 123 (L): C 178.354 178.354 178.688 -0.334 RESID 123 (L): CA 57.816 57.816 57.774 0.042 RESID 123 (L): CB 40.851 40.851 41.616 -0.765 RESID 123 (L): H 8.081 8.081 7.507 0.574 RESID 124 (V): N 115.864 115.864 117.919 -2.055 RESID 124 (V): HA 3.350 3.350 3.766 -0.416 RESID 124 (V): C 177.453 177.453 178.380 -0.927 RESID 124 (V): CA 67.473 67.473 66.542 0.931 RESID 124 (V): CB 31.606 31.606 31.350 0.256 RESID 124 (V): H 7.574 7.574 7.694 -0.120 RESID 125 (S): N 110.334 110.334 114.905 -4.571 RESID 125 (S): HA 4.054 4.054 4.085 -0.031 RESID 125 (S): C 175.937 175.937 176.563 -0.626 RESID 125 (S): CA 61.763 61.763 61.632 0.131 RESID 125 (S): CB 62.864 62.864 63.062 -0.198 RESID 125 (S): H 6.950 6.950 7.720 -0.770 RESID 126 (M): N 121.750 121.750 119.424 2.326 RESID 126 (M): HA 3.951 3.951 4.084 -0.133 RESID 126 (M): C 179.254 179.254 178.262 0.992 RESID 126 (M): CA 59.246 59.246 58.786 0.460 RESID 126 (M): CB 33.265 33.265 32.115 1.150 RESID 126 (M): H 8.113 8.113 8.042 0.071 RESID 127 (F): N 118.909 118.909 118.562 0.347 RESID 127 (F): HA 4.643 4.643 4.263 0.380 RESID 127 (F): C 178.128 178.128 177.775 0.353 RESID 127 (F): CA 56.759 56.759 60.298 -3.539 RESID 127 (F): CB 37.061 37.061 37.404 -0.343 RESID 127 (F): H 8.791 8.791 7.630 1.161 RESID 128 (A): N 122.620 122.620 121.524 1.096 RESID 128 (A): HA 4.176 4.176 4.178 -0.002 RESID 128 (A): C 178.789 178.789 178.887 -0.098 RESID 128 (A): CA 54.665 54.665 54.481 0.184 RESID 128 (A): CB 19.165 19.165 18.553 0.612 RESID 128 (A): H 8.235 8.235 7.456 0.779 RESID 129 (Q): N 116.507 116.507 117.214 -0.707 RESID 129 (Q): HA 4.225 4.225 4.151 0.074 RESID 129 (Q): C 177.258 177.258 178.616 -1.358 RESID 129 (Q): CA 57.018 57.018 57.794 -0.776 RESID 129 (Q): CB 29.125 29.125 28.971 0.154 RESID 129 (Q): H 7.715 7.715 7.578 0.137 RESID 130 (A): N 122.020 122.020 121.503 0.517 RESID 130 (A): HA 4.220 4.220 4.085 0.135 RESID 130 (A): C 178.564 178.564 178.849 -0.285 RESID 130 (A): CA 53.806 53.806 53.846 -0.040 RESID 130 (A): CB 18.960 18.960 18.851 0.109 RESID 130 (A): H 7.775 7.775 8.097 -0.322 RESID 131 (G): N 106.006 106.006 105.560 0.446 RESID 131 (G): C 173.970 173.970 175.381 -1.411 RESID 131 (G): CA 46.113 46.113 46.346 -0.233 RESID 131 (G): H 8.110 8.110 8.037 0.073 RESID 132 (M): N 118.637 118.637 115.917 2.720 RESID 132 (M): HA 4.401 4.401 4.466 -0.065 RESID 132 (M): C 175.952 175.952 175.733 0.219 RESID 132 (M): CA 56.375 56.375 55.638 0.737 RESID 132 (M): CB 32.939 32.939 30.783 2.156 RESID 132 (M): H 7.945 7.945 8.220 -0.275 RESID 133 (N): N 117.955 117.955 117.457 0.498 RESID 133 (N): HA 4.771 4.771 4.592 0.179 RESID 133 (N): C 174.646 174.646 176.015 -1.369 RESID 133 (N): CA 53.488 53.488 53.868 -0.380 RESID 133 (N): CB 39.376 39.376 37.782 1.594 RESID 133 (N): H 8.283 8.283 7.802 0.481 RESID 134 (D): N 120.891 120.891 121.298 -0.407 RESID 134 (D): HA 4.619 4.619 4.456 0.163 RESID 134 (D): C 176.162 176.162 176.429 -0.267 RESID 134 (D): CA 54.401 54.401 55.278 -0.877 RESID 134 (D): CB 41.173 41.173 41.335 -0.162 RESID 134 (D): H 8.192 8.192 7.858 0.334 RESID 135 (V): N 119.737 119.737 117.652 2.085 RESID 135 (V): HA 4.180 4.180 3.687 0.493 RESID 135 (V): C 176.162 176.162 175.665 0.497 RESID 135 (V): CA 62.146 62.146 63.437 -1.291 RESID 135 (V): CB 32.730 32.730 29.418 3.312 RESID 135 (V): H 8.056 8.056 7.672 0.384 RESID 136 (S): N 119.689 119.689 120.952 -1.263 RESID 136 (S): HA 4.427 4.427 4.384 0.043 RESID 136 (S): C 173.325 173.325 174.349 -1.024 RESID 136 (S): CA 58.351 58.351 57.939 0.412 RESID 136 (S): CB 64.031 64.031 62.477 1.554 RESID 136 (S): H 8.355 8.355 8.442 -0.087 N HA C CA CB H RESID 4 (N): -3.147 -0.074 ----- 0.542 -0.077 -0.410 RESID 5 (S): 0.674 0.083 ----- -0.180 0.781 0.334 RESID 6 (H): -1.417 -0.043 ----- 0.638 -1.754 0.703 RESID 7 (T): 1.347 -0.293 0.243 0.920 0.362 -0.172 RESID 8 (T): 0.719 -0.110 -0.005 0.017 -7.425 0.468 RESID 9 (P): ----- -0.388 ----- -0.797 -0.495 ----- RESID 10 (W): -3.035 -0.285 -0.112 0.402 -0.834 -0.499 RESID 11 (T): -2.638 -0.232 -0.096 1.393 0.552 -0.166 RESID 12 (N): -3.794 -0.475 -0.189 1.254 0.752 -0.257 RESID 13 (P): ----- -0.201 ----- -0.656 0.246 ----- RESID 14 (G): 0.914 ----- -0.639 0.161 ----- -0.071 RESID 15 (L): 0.664 0.053 -0.449 0.608 0.771 -0.866 RESID 16 (A): 0.118 0.049 -0.582 0.757 0.660 -0.323 RESID 17 (E): -0.366 -0.118 -0.662 0.527 -0.608 -0.023 RESID 18 (N): -1.699 -0.027 0.934 -0.082 -0.151 0.124 RESID 19 (F): 1.797 -0.134 -0.471 0.151 0.705 0.422 RESID 20 (M): 1.141 -0.292 0.663 0.616 1.724 0.228 RESID 21 (N): -2.529 0.036 0.508 -1.053 -0.371 -0.190 RESID 22 (S): 3.100 -0.070 3.351 1.136 -0.251 0.159 RESID 23 (F): 1.716 -0.514 -0.712 2.060 -1.723 1.129 RESID 24 (M): -0.739 0.339 1.236 -0.564 0.640 -0.857 RESID 25 (Q): 1.676 -0.011 1.797 -0.507 0.511 0.148 RESID 26 (G): -1.300 ----- 0.010 0.812 ----- 0.651 RESID 27 (L): -0.378 -0.185 -0.169 0.619 0.458 -0.060 RESID 28 (S): -4.825 -0.150 -0.934 1.004 0.361 -0.663 RESID 29 (S): -0.432 0.143 -0.268 -0.727 0.682 -0.111 RESID 30 (M): 1.197 -0.005 0.039 2.375 0.184 0.286 RESID 31 (P): ----- 0.049 ----- 0.600 -0.170 ----- RESID 32 (G): -3.592 ----- -1.069 0.518 ----- -0.182 RESID 33 (F): -6.300 0.554 0.905 -1.141 2.583 0.281 RESID 34 (T): -0.878 -0.187 -0.595 0.729 -0.232 0.579 RESID 35 (A): -1.580 0.053 0.861 0.026 0.182 0.217 RESID 36 (S): 0.499 -0.030 0.078 0.016 0.145 -0.070 RESID 37 (Q): 2.414 -0.265 1.018 1.620 -0.790 0.053 RESID 38 (L): -4.260 -0.272 0.879 0.480 -0.055 -0.660 RESID 39 (D): 2.298 0.080 1.012 -0.554 0.994 0.184 RESID 40 (D): 4.604 -0.378 1.323 2.625 -2.149 0.717 RESID 41 (M): 2.254 -0.702 0.026 1.744 1.855 0.825 RESID 42 (S): -1.468 -0.141 1.089 0.026 0.046 0.782 RESID 43 (T): 1.409 -0.136 0.523 0.355 1.234 0.881 RESID 44 (I): 1.162 -0.123 1.182 -0.686 -1.060 0.032 RESID 45 (A): 0.983 -0.254 0.076 0.955 -0.209 1.304 RESID 46 (Q): 0.258 -0.118 0.616 0.640 0.343 -0.103 RESID 47 (S): -0.766 -0.046 1.277 1.093 0.107 0.604 RESID 48 (M): 0.999 0.118 -0.701 0.155 -0.027 0.254 RESID 49 (V): 6.748 -0.149 0.267 1.495 0.645 0.631 RESID 50 (Q): -0.689 -0.125 0.921 -0.010 -0.422 0.513 RESID 51 (S): 1.000 -0.311 -0.385 0.678 0.024 0.141 RESID 52 (I): 0.964 -0.255 0.980 1.322 -0.362 0.326 RESID 53 (Q): -0.028 -0.053 0.561 -0.034 -0.219 0.173 RESID 54 (S): -2.124 0.077 0.151 -0.934 -0.062 0.210 RESID 55 (L): -0.401 -0.040 1.078 0.215 1.093 0.451 RESID 56 (A): 0.142 -0.018 1.052 0.492 -0.466 0.939 RESID 57 (A): 3.670 0.039 -0.090 0.849 -0.464 0.322 RESID 58 (Q): -3.286 0.002 0.425 0.151 1.653 -0.436 RESID 59 (G): 0.398 ----- 0.241 1.409 ----- 0.289 RESID 60 (R): -1.931 -0.004 0.204 0.978 1.712 -0.139 RESID 61 (T): -6.092 -0.306 -0.252 -0.056 -0.118 -0.237 RESID 62 (S): -4.412 0.064 -0.023 1.159 -0.810 -1.017 RESID 63 (P): ----- 0.280 ----- 0.616 0.017 ----- RESID 64 (N): -2.725 0.047 ----- -1.079 0.452 0.005 RESID 65 (K): -0.263 -0.175 0.077 1.726 1.068 -0.280 RESID 66 (L): -1.124 0.019 -0.666 0.327 -0.174 0.397 RESID 67 (Q): 4.966 -0.392 0.524 1.417 -0.402 0.738 RESID 68 (A): 1.006 -0.385 2.241 1.487 -0.273 -0.899 RESID 69 (L): 3.279 -0.436 2.464 3.186 -0.058 1.001 RESID 70 (N): 2.172 -0.325 0.781 2.531 -0.573 0.637 RESID 71 (M): 0.433 0.424 0.679 -0.068 -1.747 0.035 RESID 72 (A): 3.618 0.175 -0.616 -0.058 0.879 0.770 RESID 73 (F): -0.408 -0.057 0.720 0.234 0.678 0.392 RESID 74 (A): 1.387 -0.504 0.357 1.095 0.281 0.686 RESID 75 (S): -1.036 -0.471 ----- 0.778 -0.538 0.559 RESID 76 (S): -1.362 -0.389 ----- 1.456 0.414 -0.009 RESID 77 (M): 3.463 -0.021 0.822 2.004 2.031 -0.514 RESID 78 (A): -1.742 -0.508 -0.894 0.225 -0.407 0.432 RESID 79 (E): -1.535 -0.167 0.112 0.843 1.250 0.553 RESID 80 (I): 2.012 -0.189 1.056 0.025 0.157 0.093 RESID 81 (A): -2.873 -0.379 -2.023 0.335 0.373 0.378 RESID 82 (A): -4.525 -0.038 -1.840 -1.105 2.361 -0.584 RESID 83 (S): -1.772 -0.039 0.321 -0.665 0.426 0.253 RESID 84 (E): -0.407 -0.087 2.052 1.452 -3.323 -0.543 RESID 85 (E): 3.415 -0.172 1.857 2.088 -1.788 0.098 RESID 86 (G): 2.591 ----- 0.889 -0.409 ----- -0.189 RESID 87 (G): -0.670 ----- -0.051 -0.683 ----- 0.066 RESID 88 (G): -0.106 ----- -0.826 0.647 ----- 0.638 RESID 89 (S): -2.607 0.094 -0.851 -0.262 -1.755 0.427 RESID 90 (L): -1.168 -0.043 0.813 -0.155 -0.504 0.230 RESID 91 (S): 2.909 -0.037 1.185 -0.031 0.075 0.305 RESID 92 (T): 3.048 -0.088 -0.458 -0.428 -0.127 0.413 RESID 93 (K): -1.586 -0.771 ----- 1.009 1.637 0.414 RESID 94 (T): -3.704 -0.419 0.255 0.843 -0.024 -0.169 RESID 95 (S): -0.445 0.028 1.101 -0.444 -0.184 -0.010 RESID 96 (S): 2.067 -0.198 ----- -0.187 -1.277 1.213 RESID 97 (I): -0.855 0.026 -0.206 0.167 -0.383 -0.067 RESID 98 (A): 0.371 -0.050 0.833 0.681 0.059 0.240 RESID 99 (S): -0.181 0.106 0.112 -0.263 0.289 0.310 RESID 100 (A): -1.097 -0.737 ----- 0.943 0.152 0.569 RESID 101 (M): 1.015 0.093 ----- 1.534 0.986 0.513 RESID 102 (S): 1.889 -0.106 ----- 1.745 -0.026 0.437 RESID 103 (N): -0.900 -0.108 ----- 0.966 0.091 0.227 RESID 104 (A): 1.086 0.227 2.777 1.072 0.376 0.491 RESID 105 (F): 1.354 -0.294 1.180 2.575 0.448 0.902 RESID 106 (L): 4.025 -0.420 -0.207 1.315 0.385 0.799 RESID 107 (Q): -2.878 -0.129 -0.561 -0.721 0.876 0.554 RESID 108 (T): -3.846 0.042 -0.270 -0.476 1.373 -0.027 RESID 109 (T): -4.385 0.187 0.196 -0.932 1.031 0.789 RESID 110 (G): 0.657 ----- -0.440 0.651 ----- -0.090 RESID 111 (V): 0.156 -0.142 0.534 0.840 0.973 0.216 RESID 112 (V): -0.252 -0.808 0.754 3.477 -0.712 0.349 RESID 113 (N): ----- 0.073 ----- -1.741 -0.718 ----- RESID 114 (Q): -1.444 -0.151 -0.964 -1.094 -1.552 -0.033 RESID 115 (P): ----- -0.009 ----- 1.505 -0.049 ----- RESID 116 (F): -0.612 0.031 -0.634 -0.570 0.401 -0.376 RESID 117 (I): 2.716 -0.321 0.987 1.677 -0.105 -0.051 RESID 118 (N): 0.577 -0.253 -0.640 -0.218 -1.472 0.904 RESID 119 (E): 0.617 -0.236 0.128 0.825 -0.682 0.493 RESID 120 (I): -1.596 -0.164 0.464 -0.852 -1.426 0.442 RESID 121 (T): 1.233 -0.089 0.408 0.748 -0.071 0.664 RESID 122 (Q): 0.667 -0.011 0.586 0.300 0.047 -0.313 RESID 123 (L): 0.305 -0.221 -0.334 0.042 -0.765 0.574 RESID 124 (V): -2.055 -0.416 -0.927 0.931 0.256 -0.120 RESID 125 (S): -4.571 -0.031 -0.626 0.131 -0.198 -0.770 RESID 126 (M): 2.326 -0.133 0.992 0.460 1.150 0.071 RESID 127 (F): 0.347 0.380 0.353 -3.539 -0.343 1.161 RESID 128 (A): 1.096 -0.002 -0.098 0.184 0.612 0.779 RESID 129 (Q): -0.707 0.074 -1.358 -0.776 0.154 0.137 RESID 130 (A): 0.517 0.135 -0.285 -0.040 0.109 -0.322 RESID 131 (G): 0.446 ----- -1.411 -0.233 ----- 0.073 RESID 132 (M): 2.720 -0.065 0.219 0.737 2.156 -0.275 RESID 133 (N): 0.498 0.179 -1.369 -0.380 1.594 0.481 RESID 134 (D): -0.407 0.163 -0.267 -0.877 -0.162 0.334 RESID 135 (V): 2.085 0.493 0.497 -1.291 3.312 0.384 RESID 136 (S): -1.263 0.043 -1.024 0.412 1.554 -0.087 DATA CS_STAT_INFO N RMS: 2.310 ppm Count: 128 Average Difference: 0.088 +/- 2.317 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 144 Average Difference: 0.088 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 115 Average Difference: -0.231 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 134 Average Difference: -0.429 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 124 Average Difference: -0.076 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 128 Average Difference: -0.208 +/- 0.469 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 114.888 -3.892 RESID 3 (G): CA 45.476 45.476 45.285 0.191 RESID 3 (G): H 8.591 8.591 8.700 -0.109 RESID 4 (N): N 118.637 118.637 117.619 1.018 RESID 4 (N): HA 4.728 4.728 4.842 -0.114 RESID 4 (N): CA 53.170 53.170 51.730 1.440 RESID 4 (N): CB 39.064 39.064 38.402 0.662 RESID 4 (N): H 8.318 8.318 8.373 -0.055 RESID 5 (S): N 116.285 116.285 116.703 -0.418 RESID 5 (S): HA 4.352 4.352 4.442 -0.090 RESID 5 (S): CA 58.593 58.593 58.970 -0.377 RESID 5 (S): CB 63.633 63.633 61.774 1.859 RESID 5 (S): H 8.280 8.280 8.339 -0.059 RESID 6 (H): N 119.777 119.777 121.455 -1.678 RESID 6 (H): HA 4.738 4.738 4.748 -0.010 RESID 6 (H): CA 55.344 55.344 54.888 0.456 RESID 6 (H): CB 29.328 29.328 31.407 -2.079 RESID 6 (H): H 8.460 8.460 8.018 0.442 RESID 7 (T): N 115.111 115.111 114.023 1.088 RESID 7 (T): HA 4.217 4.217 4.393 -0.176 RESID 7 (T): C 173.970 173.970 174.004 -0.034 RESID 7 (T): CA 62.118 62.118 61.914 0.204 RESID 7 (T): CB 69.871 69.871 68.924 0.947 RESID 7 (T): H 8.202 8.202 8.431 -0.229 RESID 8 (T): N 113.695 113.695 117.046 -3.351 RESID 8 (T): HA 4.439 4.439 4.323 0.116 RESID 8 (T): C 172.664 172.664 172.772 -0.108 RESID 8 (T): CA 58.847 58.847 58.890 -0.043 RESID 8 (T): CB 62.183 62.183 69.339 -7.156 RESID 8 (T): H 8.113 8.113 7.344 0.769 RESID 9 (P): HA 3.965 3.965 4.311 -0.346 RESID 9 (P): CA 63.436 63.436 64.160 -0.724 RESID 9 (P): CB 31.171 31.171 31.771 -0.600 RESID 10 (W): N 108.872 108.872 111.904 -3.032 RESID 10 (W): HA 4.589 4.589 4.957 -0.368 RESID 10 (W): C 175.817 175.817 175.919 -0.102 RESID 10 (W): CA 55.172 55.172 53.813 1.359 RESID 10 (W): CB 26.975 26.975 27.866 -0.891 RESID 10 (W): H 6.511 6.511 6.903 -0.392 RESID 11 (T): N 113.736 113.736 116.724 -2.988 RESID 11 (T): HA 3.899 3.899 4.231 -0.332 RESID 11 (T): C 173.970 173.970 173.611 0.359 RESID 11 (T): CA 65.731 65.731 64.254 1.477 RESID 11 (T): CB 69.609 69.609 69.188 0.421 RESID 11 (T): H 7.310 7.310 7.556 -0.246 RESID 12 (N): N 112.814 112.814 114.416 -1.602 RESID 12 (N): HA 4.672 4.672 5.079 -0.407 RESID 12 (N): C 172.889 172.889 173.295 -0.406 RESID 12 (N): CA 52.128 52.128 50.678 1.450 RESID 12 (N): CB 38.699 38.699 39.287 -0.588 RESID 12 (N): H 7.234 7.234 7.425 -0.191 RESID 13 (P): HA 4.082 4.082 4.226 -0.144 RESID 13 (P): CA 65.642 65.642 66.072 -0.430 RESID 13 (P): CB 32.053 32.053 31.890 0.163 RESID 14 (G): N 107.424 107.424 106.631 0.793 RESID 14 (G): C 175.952 175.952 176.323 -0.371 RESID 14 (G): CA 47.190 47.190 47.017 0.173 RESID 14 (G): H 8.288 8.288 7.973 0.315 RESID 15 (L): N 122.906 122.906 122.524 0.382 RESID 15 (L): HA 4.030 4.030 3.904 0.126 RESID 15 (L): C 178.564 178.564 179.171 -0.607 RESID 15 (L): CA 57.876 57.876 57.612 0.264 RESID 15 (L): CB 42.316 42.316 41.552 0.764 RESID 15 (L): H 7.956 7.956 8.449 -0.493 RESID 16 (A): N 122.949 122.949 122.259 0.690 RESID 16 (A): HA 4.105 4.105 3.966 0.139 RESID 16 (A): C 179.104 179.104 179.625 -0.521 RESID 16 (A): CA 55.980 55.980 55.217 0.763 RESID 16 (A): CB 19.135 19.135 18.479 0.656 RESID 16 (A): H 7.598 7.598 7.749 -0.151 RESID 17 (E): N 116.632 116.632 117.264 -0.632 RESID 17 (E): HA 3.820 3.820 3.948 -0.128 RESID 17 (E): C 177.993 177.993 178.800 -0.807 RESID 17 (E): CA 59.049 59.049 58.665 0.384 RESID 17 (E): CB 28.721 28.721 29.437 -0.716 RESID 17 (E): H 8.097 8.097 8.432 -0.335 RESID 18 (N): N 117.645 117.645 119.328 -1.683 RESID 18 (N): HA 4.427 4.427 4.479 -0.051 RESID 18 (N): C 178.347 178.347 177.497 0.850 RESID 18 (N): CA 56.094 56.094 55.644 0.451 RESID 18 (N): CB 38.124 38.124 38.119 0.005 RESID 18 (N): H 8.196 8.196 8.344 -0.148 RESID 19 (F): N 123.188 123.188 122.781 0.407 RESID 19 (F): HA 3.951 3.951 4.175 -0.224 RESID 19 (F): C 176.837 176.837 177.082 -0.245 RESID 19 (F): CA 61.897 61.897 61.868 0.029 RESID 19 (F): CB 39.729 39.729 38.978 0.751 RESID 19 (F): H 8.868 8.868 8.377 0.491 RESID 20 (M): N 118.140 118.140 117.853 0.287 RESID 20 (M): HA 3.303 3.303 3.576 -0.273 RESID 20 (M): C 178.924 178.924 178.261 0.663 RESID 20 (M): CA 60.043 60.043 59.456 0.587 RESID 20 (M): CB 33.527 33.527 31.684 1.843 RESID 20 (M): H 7.644 7.644 7.454 0.190 RESID 21 (N): N 116.213 116.213 118.446 -2.233 RESID 21 (N): HA 4.453 4.453 4.362 0.091 RESID 21 (N): C 178.249 178.249 177.717 0.532 RESID 21 (N): CA 55.949 55.949 57.066 -1.117 RESID 21 (N): CB 38.097 38.097 38.420 -0.323 RESID 21 (N): H 8.169 8.169 8.353 -0.184 RESID 22 (S): N 117.086 117.086 116.520 0.566 RESID 22 (S): HA 4.152 4.152 4.152 -0.000 RESID 22 (S): C 178.143 178.143 176.149 1.994 RESID 22 (S): CA 62.154 62.154 61.944 0.210 RESID 22 (S): CB 62.709 62.709 63.003 -0.294 RESID 22 (S): H 8.650 8.650 8.276 0.374 RESID 23 (F): N 124.044 124.044 124.769 -0.725 RESID 23 (F): HA 3.868 3.868 4.298 -0.430 RESID 23 (F): C 175.652 175.652 177.121 -1.469 RESID 23 (F): CA 62.118 62.118 61.050 1.068 RESID 23 (F): CB 38.250 38.250 39.071 -0.821 RESID 23 (F): H 8.394 8.394 8.220 0.174 RESID 24 (M): N 117.794 117.794 117.015 0.779 RESID 24 (M): HA 4.177 4.177 3.791 0.386 RESID 24 (M): C 179.797 179.797 178.857 0.940 RESID 24 (M): CA 56.498 56.498 57.038 -0.540 RESID 24 (M): CB 31.903 31.903 31.130 0.773 RESID 24 (M): H 7.781 7.781 8.241 -0.460 RESID 25 (Q): N 119.477 119.477 118.616 0.861 RESID 25 (Q): HA 3.964 3.964 3.956 0.008 RESID 25 (Q): C 179.870 179.870 179.023 0.847 RESID 25 (Q): CA 58.748 58.748 58.906 -0.158 RESID 25 (Q): CB 28.384 28.384 28.550 -0.166 RESID 25 (Q): H 8.233 8.233 8.262 -0.029 RESID 26 (G): N 107.052 107.052 108.010 -0.958 RESID 26 (G): C 176.387 176.387 176.066 0.321 RESID 26 (G): CA 46.673 46.673 46.348 0.325 RESID 26 (G): H 7.936 7.936 8.141 -0.205 RESID 27 (L): N 122.471 122.471 122.787 -0.316 RESID 27 (L): HA 3.718 3.718 3.902 -0.184 RESID 27 (L): C 178.564 178.564 178.325 0.239 RESID 27 (L): CA 57.193 57.193 56.273 0.920 RESID 27 (L): CB 41.693 41.693 41.278 0.415 RESID 27 (L): H 8.157 8.157 8.076 0.081 RESID 28 (S): N 109.215 109.215 113.689 -4.474 RESID 28 (S): HA 4.064 4.064 4.113 -0.049 RESID 28 (S): C 174.421 174.421 175.346 -0.925 RESID 28 (S): CA 61.444 61.444 61.245 0.200 RESID 28 (S): CB 63.210 63.210 62.614 0.596 RESID 28 (S): H 7.469 7.469 7.868 -0.399 RESID 29 (S): N 114.308 114.308 114.981 -0.673 RESID 29 (S): HA 4.667 4.667 4.555 0.112 RESID 29 (S): C 173.970 173.970 174.254 -0.284 RESID 29 (S): CA 57.914 57.914 57.682 0.232 RESID 29 (S): CB 64.359 64.359 64.119 0.240 RESID 29 (S): H 7.383 7.383 7.459 -0.076 RESID 30 (M): N 122.604 122.604 123.364 -0.760 RESID 30 (M): HA 4.882 4.882 4.794 0.088 RESID 30 (M): C 174.195 174.195 175.810 -1.615 RESID 30 (M): CA 53.753 53.753 52.983 0.770 RESID 30 (M): CB 32.013 32.013 31.015 0.999 RESID 30 (M): H 7.804 7.804 7.740 0.064 RESID 31 (P): HA 4.666 4.666 4.517 0.149 RESID 31 (P): CA 63.697 63.697 64.564 -0.867 RESID 31 (P): CB 32.953 32.953 32.028 0.925 RESID 32 (G): N 104.648 104.648 107.033 -2.385 RESID 32 (G): C 172.454 172.454 173.932 -1.478 RESID 32 (G): CA 45.421 45.421 45.152 0.269 RESID 32 (G): H 8.363 8.363 7.884 0.479 RESID 33 (F): N 116.917 116.917 119.139 -2.222 RESID 33 (F): HA 5.287 5.287 4.765 0.522 RESID 33 (F): C 176.387 176.387 174.438 1.949 RESID 33 (F): CA 56.902 56.902 56.697 0.205 RESID 33 (F): CB 42.290 42.290 41.834 0.456 RESID 33 (F): H 8.118 8.118 7.506 0.612 RESID 34 (T): N 113.457 113.457 114.041 -0.584 RESID 34 (T): HA 4.494 4.494 4.655 -0.161 RESID 34 (T): C 175.066 175.066 175.163 -0.097 RESID 34 (T): CA 59.946 59.946 59.710 0.236 RESID 34 (T): CB 70.967 70.967 70.705 0.262 RESID 34 (T): H 8.727 8.727 8.013 0.714 RESID 35 (A): N 122.737 122.737 123.781 -1.044 RESID 35 (A): HA 4.085 4.085 4.118 -0.033 RESID 35 (A): C 180.755 180.755 179.695 1.060 RESID 35 (A): CA 55.523 55.523 55.696 -0.173 RESID 35 (A): CB 18.070 18.070 18.234 -0.164 RESID 35 (A): H 8.913 8.913 8.711 0.202 RESID 36 (S): N 113.331 113.331 113.532 -0.201 RESID 36 (S): HA 4.244 4.244 4.320 -0.076 RESID 36 (S): C 177.033 177.033 176.745 0.288 RESID 36 (S): CA 61.453 61.453 61.091 0.362 RESID 36 (S): CB 62.529 62.529 62.429 0.100 RESID 36 (S): H 8.347 8.347 8.415 -0.068 RESID 37 (Q): N 122.548 122.548 123.507 -0.959 RESID 37 (Q): HA 4.059 4.059 4.131 -0.072 RESID 37 (Q): C 179.149 179.149 178.184 0.965 RESID 37 (Q): CA 58.967 58.967 58.811 0.156 RESID 37 (Q): CB 28.021 28.021 28.238 -0.217 RESID 37 (Q): H 7.500 7.500 8.108 -0.608 RESID 38 (L): N 117.948 117.948 119.351 -1.403 RESID 38 (L): HA 3.892 3.892 4.027 -0.135 RESID 38 (L): C 179.675 179.675 179.222 0.453 RESID 38 (L): CA 57.959 57.959 57.544 0.415 RESID 38 (L): CB 41.493 41.493 41.680 -0.187 RESID 38 (L): H 8.217 8.217 8.520 -0.303 RESID 39 (D): N 120.923 120.923 119.170 1.753 RESID 39 (D): HA 4.411 4.411 4.286 0.125 RESID 39 (D): C 179.224 179.224 178.170 1.054 RESID 39 (D): CA 57.606 57.606 57.972 -0.366 RESID 39 (D): CB 41.828 41.828 40.821 1.007 RESID 39 (D): H 8.192 8.192 8.361 -0.169 RESID 40 (D): N 123.608 123.608 120.006 3.602 RESID 40 (D): HA 4.217 4.217 4.406 -0.189 RESID 40 (D): C 179.600 179.600 178.396 1.204 RESID 40 (D): CA 58.640 58.640 57.019 1.621 RESID 40 (D): CB 39.312 39.312 41.345 -2.033 RESID 40 (D): H 8.366 8.366 7.882 0.484 RESID 41 (M): N 118.772 118.772 116.917 1.855 RESID 41 (M): HA 3.638 3.638 4.256 -0.618 RESID 41 (M): C 177.693 177.693 178.053 -0.360 RESID 41 (M): CA 60.513 60.513 58.658 1.855 RESID 41 (M): CB 34.320 34.320 32.233 2.087 RESID 41 (M): H 8.423 8.423 7.766 0.657 RESID 42 (S): N 115.040 115.040 115.350 -0.310 RESID 42 (S): HA 4.168 4.168 4.160 0.008 RESID 42 (S): C 177.483 177.483 176.405 1.078 RESID 42 (S): CA 61.923 61.923 61.215 0.708 RESID 42 (S): CB 63.084 63.084 63.059 0.026 RESID 42 (S): H 8.901 8.901 8.599 0.302 RESID 43 (T): N 118.747 118.747 118.570 0.177 RESID 43 (T): HA 3.914 3.914 4.093 -0.179 RESID 43 (T): C 177.258 177.258 176.500 0.758 RESID 43 (T): CA 67.017 67.017 66.379 0.638 RESID 43 (T): CB 69.500 69.500 68.676 0.824 RESID 43 (T): H 8.479 8.479 7.525 0.954 RESID 44 (I): N 121.898 121.898 121.674 0.224 RESID 44 (I): HA 3.703 3.703 3.893 -0.190 RESID 44 (I): C 178.564 178.564 177.775 0.789 RESID 44 (I): CA 64.064 64.064 64.657 -0.593 RESID 44 (I): CB 36.209 36.209 37.340 -1.131 RESID 44 (I): H 7.807 7.807 7.545 0.262 RESID 45 (A): N 124.002 124.002 122.202 1.800 RESID 45 (A): HA 4.042 4.042 4.204 -0.162 RESID 45 (A): C 179.404 179.404 179.603 -0.199 RESID 45 (A): CA 56.541 56.541 55.784 0.757 RESID 45 (A): CB 18.458 18.458 18.094 0.364 RESID 45 (A): H 9.145 9.145 8.260 0.885 RESID 46 (Q): N 115.753 115.753 117.483 -1.730 RESID 46 (Q): HA 4.023 4.023 4.116 -0.093 RESID 46 (Q): C 179.014 179.014 178.689 0.325 RESID 46 (Q): CA 58.953 58.953 58.484 0.469 RESID 46 (Q): CB 28.400 28.400 28.738 -0.338 RESID 46 (Q): H 8.459 8.459 7.781 0.678 RESID 47 (S): N 116.041 116.041 117.197 -1.156 RESID 47 (S): HA 4.258 4.258 4.151 0.107 RESID 47 (S): C 177.483 177.483 176.853 0.630 RESID 47 (S): CA 62.328 62.328 61.910 0.418 RESID 47 (S): CB 63.154 63.154 63.027 0.127 RESID 47 (S): H 7.961 7.961 8.159 -0.198 RESID 48 (M): N 122.349 122.349 119.759 2.590 RESID 48 (M): HA 4.376 4.376 4.356 0.020 RESID 48 (M): C 177.798 177.798 178.332 -0.534 RESID 48 (M): CA 58.198 58.198 57.620 0.578 RESID 48 (M): CB 32.102 32.102 32.183 -0.081 RESID 48 (M): H 8.508 8.508 8.341 0.167 RESID 49 (V): N 122.061 122.061 117.687 4.374 RESID 49 (V): HA 3.442 3.442 3.668 -0.226 RESID 49 (V): C 177.910 177.910 177.931 -0.021 RESID 49 (V): CA 67.923 67.923 66.455 1.468 RESID 49 (V): CB 31.759 31.759 30.847 0.912 RESID 49 (V): H 8.541 8.541 7.593 0.948 RESID 50 (Q): N 118.465 118.465 119.213 -0.748 RESID 50 (Q): HA 4.057 4.057 4.014 0.043 RESID 50 (Q): C 179.449 179.449 178.002 1.447 RESID 50 (Q): CA 59.025 59.025 59.084 -0.059 RESID 50 (Q): CB 28.007 28.007 28.463 -0.456 RESID 50 (Q): H 8.165 8.165 8.678 -0.513 RESID 51 (S): N 117.659 117.659 116.981 0.678 RESID 51 (S): HA 3.854 3.854 4.170 -0.316 RESID 51 (S): C 176.374 176.374 176.773 -0.399 RESID 51 (S): CA 62.642 62.642 61.656 0.986 RESID 51 (S): CB 63.039 63.039 62.913 0.126 RESID 51 (S): H 8.199 8.199 7.725 0.474 RESID 52 (I): N 122.930 122.930 122.384 0.546 RESID 52 (I): HA 3.380 3.380 3.611 -0.231 RESID 52 (I): C 178.684 178.684 177.826 0.858 RESID 52 (I): CA 66.315 66.315 65.149 1.166 RESID 52 (I): CB 37.548 37.548 37.838 -0.290 RESID 52 (I): H 8.068 8.068 8.295 -0.227 RESID 53 (Q): N 118.774 118.774 118.796 -0.022 RESID 53 (Q): HA 3.913 3.913 3.903 0.010 RESID 53 (Q): C 179.014 179.014 178.681 0.333 RESID 53 (Q): CA 59.168 59.168 59.475 -0.307 RESID 53 (Q): CB 28.017 28.017 28.507 -0.490 RESID 53 (Q): H 8.459 8.459 8.249 0.210 RESID 54 (S): N 115.452 115.452 115.690 -0.238 RESID 54 (S): HA 4.294 4.294 4.233 0.061 RESID 54 (S): C 176.822 176.822 176.028 0.794 RESID 54 (S): CA 61.276 61.276 62.024 -0.748 RESID 54 (S): CB 62.873 62.873 62.882 -0.009 RESID 54 (S): H 8.330 8.330 7.898 0.432 RESID 55 (L): N 121.066 121.066 120.928 0.138 RESID 55 (L): HA 3.981 3.981 4.228 -0.247 RESID 55 (L): C 179.434 179.434 178.009 1.425 RESID 55 (L): CA 57.976 57.976 56.912 1.064 RESID 55 (L): CB 42.606 42.606 41.774 0.832 RESID 55 (L): H 8.211 8.211 7.351 0.860 RESID 56 (A): N 122.497 122.497 123.044 -0.547 RESID 56 (A): HA 4.149 4.149 4.179 -0.030 RESID 56 (A): C 180.530 180.530 179.519 1.011 RESID 56 (A): CA 55.069 55.069 54.605 0.464 RESID 56 (A): CB 17.962 17.962 18.410 -0.448 RESID 56 (A): H 8.902 8.902 8.399 0.503 RESID 57 (A): N 122.922 122.922 119.550 3.372 RESID 57 (A): HA 4.157 4.157 4.094 0.063 RESID 57 (A): C 179.344 179.344 179.373 -0.029 RESID 57 (A): CA 54.998 54.998 54.283 0.715 RESID 57 (A): CB 18.029 18.029 18.452 -0.423 RESID 57 (A): H 8.140 8.140 8.047 0.093 RESID 58 (Q): N 113.359 113.359 115.467 -2.108 RESID 58 (Q): HA 4.362 4.362 4.335 0.027 RESID 58 (Q): C 176.612 176.612 176.470 0.142 RESID 58 (Q): CA 55.598 55.598 55.477 0.121 RESID 58 (Q): CB 31.075 31.075 29.467 1.608 RESID 58 (Q): H 7.415 7.415 7.878 -0.463 RESID 59 (G): N 109.012 109.012 106.741 2.271 RESID 59 (G): C 174.856 174.856 174.889 -0.033 RESID 59 (G): CA 46.761 46.761 45.380 1.381 RESID 59 (G): H 7.979 7.979 7.585 0.394 RESID 60 (R): N 115.906 115.906 117.858 -1.952 RESID 60 (R): HA 4.602 4.602 4.450 0.152 RESID 60 (R): C 175.847 175.847 175.661 0.186 RESID 60 (R): CA 55.808 55.808 54.935 0.873 RESID 60 (R): CB 32.406 32.406 30.875 1.532 RESID 60 (R): H 8.126 8.126 8.319 -0.193 RESID 61 (T): N 107.985 107.985 114.978 -6.993 RESID 61 (T): HA 4.125 4.125 4.369 -0.244 RESID 61 (T): C 173.654 173.654 173.909 -0.255 RESID 61 (T): CA 62.194 62.194 62.254 -0.060 RESID 61 (T): CB 69.512 69.512 69.491 0.021 RESID 61 (T): H 7.663 7.663 7.686 -0.023 RESID 62 (S): N 113.733 113.733 119.250 -5.517 RESID 62 (S): HA 4.973 4.973 4.792 0.181 RESID 62 (S): C 173.207 173.207 173.230 -0.023 RESID 62 (S): CA 56.343 56.343 56.086 0.257 RESID 62 (S): CB 63.992 63.992 65.194 -1.202 RESID 62 (S): H 7.057 7.057 8.086 -1.029 RESID 63 (P): HA 4.702 4.702 4.644 0.058 RESID 63 (P): CA 66.300 66.300 65.853 0.447 RESID 63 (P): CB 32.236 32.236 32.067 0.169 RESID 64 (N): N 114.886 114.886 114.784 0.102 RESID 64 (N): HA 4.402 4.402 4.520 -0.118 RESID 64 (N): CA 56.251 56.251 55.948 0.303 RESID 64 (N): CB 38.037 38.037 37.361 0.675 RESID 64 (N): H 8.642 8.642 8.865 -0.223 RESID 65 (K): N 119.774 119.774 121.429 -1.655 RESID 65 (K): HA 3.806 3.806 4.183 -0.377 RESID 65 (K): C 178.999 178.999 178.031 0.968 RESID 65 (K): CA 60.878 60.878 57.917 2.961 RESID 65 (K): CB 33.237 33.237 32.333 0.904 RESID 65 (K): H 7.882 7.882 7.338 0.544 RESID 66 (L): N 117.686 117.686 117.915 -0.229 RESID 66 (L): HA 4.022 4.022 4.176 -0.154 RESID 66 (L): C 178.928 178.928 179.417 -0.489 RESID 66 (L): CA 57.917 57.917 57.051 0.866 RESID 66 (L): CB 41.533 41.533 42.144 -0.611 RESID 66 (L): H 8.666 8.666 8.378 0.288 RESID 67 (Q): N 124.469 124.469 120.156 4.313 RESID 67 (Q): HA 3.292 3.292 3.361 -0.069 RESID 67 (Q): C 178.789 178.789 177.824 0.965 RESID 67 (Q): CA 59.891 59.891 58.463 1.428 RESID 67 (Q): CB 28.159 28.159 28.248 -0.089 RESID 67 (Q): H 8.997 8.997 8.267 0.730 RESID 68 (A): N 121.986 121.986 121.379 0.607 RESID 68 (A): HA 3.810 3.810 4.166 -0.356 RESID 68 (A): C 180.320 180.320 177.818 2.502 RESID 68 (A): CA 55.503 55.503 53.909 1.594 RESID 68 (A): CB 18.212 18.212 18.494 -0.282 RESID 68 (A): H 7.427 7.427 7.680 -0.253 RESID 69 (L): N 118.881 118.881 116.717 2.164 RESID 69 (L): HA 4.052 4.052 4.488 -0.436 RESID 69 (L): C 178.864 178.864 177.011 1.853 RESID 69 (L): CA 57.747 57.747 54.327 3.420 RESID 69 (L): CB 41.894 41.894 42.339 -0.445 RESID 69 (L): H 8.143 8.143 7.216 0.927 RESID 70 (N): N 119.848 119.848 120.247 -0.399 RESID 70 (N): HA 4.391 4.391 4.593 -0.202 RESID 70 (N): C 177.483 177.483 176.773 0.710 RESID 70 (N): CA 57.784 57.784 56.419 1.365 RESID 70 (N): CB 39.472 39.472 39.467 0.005 RESID 70 (N): H 8.456 8.456 7.823 0.633 RESID 71 (M): N 118.843 118.843 118.782 0.061 RESID 71 (M): HA 4.769 4.769 4.483 0.286 RESID 71 (M): C 178.279 178.279 177.437 0.842 RESID 71 (M): CA 56.415 56.415 58.213 -1.798 RESID 71 (M): CB 29.788 29.788 32.534 -2.746 RESID 71 (M): H 7.757 7.757 7.518 0.239 RESID 72 (A): N 126.265 126.265 123.157 3.108 RESID 72 (A): HA 4.242 4.242 4.127 0.115 RESID 72 (A): C 179.059 179.059 179.303 -0.244 RESID 72 (A): CA 55.126 55.126 55.089 0.037 RESID 72 (A): CB 18.923 18.923 18.287 0.636 RESID 72 (A): H 8.559 8.559 8.380 0.179 RESID 73 (F): N 118.887 118.887 119.463 -0.576 RESID 73 (F): HA 4.063 4.063 4.168 -0.105 RESID 73 (F): C 177.258 177.258 176.474 0.784 RESID 73 (F): CA 61.072 61.072 60.199 0.873 RESID 73 (F): CB 39.305 39.305 39.009 0.296 RESID 73 (F): H 8.337 8.337 7.548 0.789 RESID 74 (A): N 122.360 122.360 121.398 0.962 RESID 74 (A): HA 3.231 3.231 3.626 -0.395 RESID 74 (A): C 179.374 179.374 179.488 -0.114 RESID 74 (A): CA 55.816 55.816 54.832 0.984 RESID 74 (A): CB 18.881 18.881 18.457 0.423 RESID 74 (A): H 8.540 8.540 7.703 0.837 RESID 75 (S): N 112.265 112.265 114.301 -2.036 RESID 75 (S): HA 3.858 3.858 4.268 -0.410 RESID 75 (S): CA 62.251 62.251 61.907 0.344 RESID 75 (S): CB 62.874 62.874 63.014 -0.140 RESID 75 (S): H 8.859 8.859 8.664 0.195 RESID 76 (S): N 118.859 118.859 119.674 -0.815 RESID 76 (S): HA 3.964 3.964 4.382 -0.418 RESID 76 (S): CA 63.066 63.066 61.117 1.949 RESID 76 (S): CB 63.377 63.377 62.992 0.385 RESID 76 (S): H 8.065 8.065 7.828 0.237 RESID 77 (M): N 120.030 120.030 119.233 0.797 RESID 77 (M): HA 4.234 4.234 4.135 0.099 RESID 77 (M): C 178.354 178.354 178.332 0.022 RESID 77 (M): CA 57.167 57.167 56.787 0.380 RESID 77 (M): CB 32.728 32.728 31.203 1.525 RESID 77 (M): H 7.397 7.397 7.774 -0.377 RESID 78 (A): N 119.880 119.880 123.044 -3.164 RESID 78 (A): HA 3.903 3.903 4.047 -0.144 RESID 78 (A): C 178.354 178.354 179.215 -0.861 RESID 78 (A): CA 55.140 55.140 55.140 0.000 RESID 78 (A): CB 19.101 19.101 18.329 0.772 RESID 78 (A): H 7.908 7.908 7.953 -0.045 RESID 79 (E): N 117.907 117.907 119.602 -1.695 RESID 79 (E): HA 3.939 3.939 3.433 0.506 RESID 79 (E): C 178.894 178.894 179.106 -0.212 RESID 79 (E): CA 59.700 59.700 59.450 0.250 RESID 79 (E): CB 29.647 29.647 29.378 0.269 RESID 79 (E): H 8.576 8.576 8.061 0.515 RESID 80 (I): N 121.918 121.918 118.889 3.029 RESID 80 (I): HA 3.602 3.602 3.673 -0.071 RESID 80 (I): C 179.014 179.014 177.948 1.066 RESID 80 (I): CA 65.131 65.131 64.825 0.306 RESID 80 (I): CB 37.625 37.625 37.730 -0.105 RESID 80 (I): H 8.065 8.065 7.731 0.334 RESID 81 (A): N 120.266 120.266 122.373 -2.107 RESID 81 (A): HA 4.148 4.148 4.240 -0.092 RESID 81 (A): C 177.258 177.258 178.607 -1.349 RESID 81 (A): CA 55.140 55.140 54.653 0.487 RESID 81 (A): CB 19.155 19.155 18.901 0.254 RESID 81 (A): H 8.169 8.169 7.792 0.377 RESID 82 (A): N 114.813 114.813 116.060 -1.247 RESID 82 (A): HA 4.051 4.051 4.234 -0.183 RESID 82 (A): C 177.693 177.693 178.035 -0.342 RESID 82 (A): CA 53.767 53.767 52.916 0.850 RESID 82 (A): CB 20.999 20.999 18.834 2.165 RESID 82 (A): H 8.019 8.019 8.289 -0.270 RESID 83 (S): N 110.140 110.140 114.977 -4.837 RESID 83 (S): HA 4.415 4.415 4.487 -0.072 RESID 83 (S): C 174.856 174.856 174.801 0.055 RESID 83 (S): CA 59.772 59.772 60.462 -0.690 RESID 83 (S): CB 64.952 64.952 64.577 0.375 RESID 83 (S): H 7.823 7.823 7.433 0.390 RESID 84 (E): N 120.696 120.696 118.909 1.787 RESID 84 (E): HA 4.501 4.501 4.568 -0.067 RESID 84 (E): C 176.597 176.597 173.923 2.674 RESID 84 (E): CA 56.596 56.596 55.269 1.327 RESID 84 (E): CB 28.537 28.537 32.313 -3.776 RESID 84 (E): H 7.666 7.666 7.606 0.060 RESID 85 (E): N 124.951 124.951 121.875 3.076 RESID 85 (E): HA 4.262 4.262 4.583 -0.321 RESID 85 (E): C 177.258 177.258 175.244 2.014 RESID 85 (E): CA 56.845 56.845 55.046 1.799 RESID 85 (E): CB 30.803 30.803 31.884 -1.081 RESID 85 (E): H 8.735 8.735 8.302 0.433 RESID 86 (G): N 110.356 110.356 109.344 1.012 RESID 86 (G): C 174.856 174.856 174.895 -0.039 RESID 86 (G): CA 44.390 44.390 45.283 -0.893 RESID 86 (G): H 8.609 8.609 8.812 -0.203 RESID 87 (G): N 107.569 107.569 108.323 -0.754 RESID 87 (G): C 174.436 174.436 174.912 -0.476 RESID 87 (G): CA 44.260 44.260 44.891 -0.631 RESID 87 (G): H 7.931 7.931 8.120 -0.189 RESID 88 (G): N 109.889 109.889 108.665 1.224 RESID 88 (G): C 173.325 173.325 173.920 -0.595 RESID 88 (G): CA 45.166 45.166 44.216 0.950 RESID 88 (G): H 8.650 8.650 7.970 0.680 RESID 89 (S): N 114.731 114.731 119.745 -5.014 RESID 89 (S): HA 4.411 4.411 4.469 -0.058 RESID 89 (S): C 175.066 175.066 176.468 -1.402 RESID 89 (S): CA 57.363 57.363 57.422 -0.059 RESID 89 (S): CB 62.483 62.483 64.141 -1.658 RESID 89 (S): H 8.640 8.640 8.119 0.521 RESID 90 (L): N 123.210 123.210 125.499 -2.289 RESID 90 (L): HA 3.975 3.975 4.000 -0.025 RESID 90 (L): C 179.434 179.434 177.943 1.491 RESID 90 (L): CA 58.343 58.343 58.474 -0.131 RESID 90 (L): CB 41.364 41.364 41.209 0.155 RESID 90 (L): H 8.976 8.976 8.833 0.143 RESID 91 (S): N 115.789 115.789 111.494 4.295 RESID 91 (S): HA 4.149 4.149 4.216 -0.067 RESID 91 (S): C 177.325 177.325 176.961 0.364 RESID 91 (S): CA 61.794 61.794 61.711 0.083 RESID 91 (S): CB 62.276 62.276 63.083 -0.807 RESID 91 (S): H 8.612 8.612 8.181 0.431 RESID 92 (T): N 122.677 122.677 116.380 6.297 RESID 92 (T): HA 3.919 3.919 4.182 -0.263 RESID 92 (T): C 176.162 176.162 176.264 -0.102 RESID 92 (T): CA 66.719 66.719 66.203 0.516 RESID 92 (T): CB 68.236 68.236 68.366 -0.130 RESID 92 (T): H 7.871 7.871 8.277 -0.406 RESID 93 (K): N 119.820 119.820 122.299 -2.479 RESID 93 (K): HA 3.569 3.569 4.209 -0.640 RESID 93 (K): CA 60.652 60.652 59.812 0.840 RESID 93 (K): CB 33.728 33.728 31.969 1.759 RESID 93 (K): H 8.263 8.263 7.579 0.684 RESID 94 (T): N 113.759 113.759 116.286 -2.527 RESID 94 (T): HA 3.692 3.692 4.093 -0.401 RESID 94 (T): C 177.033 177.033 176.712 0.321 RESID 94 (T): CA 68.122 68.122 67.126 0.996 RESID 94 (T): CB 68.342 68.342 68.211 0.131 RESID 94 (T): H 8.448 8.448 7.848 0.600 RESID 95 (S): N 117.547 117.547 118.118 -0.571 RESID 95 (S): HA 4.262 4.262 4.289 -0.027 RESID 95 (S): C 177.828 177.828 176.858 0.970 RESID 95 (S): CA 61.758 61.758 61.485 0.273 RESID 95 (S): CB 62.667 62.667 62.980 -0.312 RESID 95 (S): H 8.173 8.173 7.707 0.466 RESID 96 (S): N 121.366 121.366 119.500 1.866 RESID 96 (S): HA 4.035 4.035 4.271 -0.236 RESID 96 (S): CA 62.467 62.467 62.483 -0.016 RESID 96 (S): CB 61.755 61.755 63.174 -1.419 RESID 96 (S): H 8.830 8.830 8.169 0.661 RESID 97 (I): N 121.943 121.943 121.469 0.474 RESID 97 (I): HA 3.809 3.809 3.868 -0.059 RESID 97 (I): C 177.693 177.693 177.676 0.017 RESID 97 (I): CA 66.042 66.042 65.448 0.593 RESID 97 (I): CB 37.536 37.536 37.822 -0.286 RESID 97 (I): H 8.380 8.380 8.722 -0.342 RESID 98 (A): N 122.507 122.507 122.478 0.029 RESID 98 (A): HA 4.040 4.040 4.059 -0.019 RESID 98 (A): C 180.740 180.740 179.919 0.821 RESID 98 (A): CA 56.388 56.388 55.529 0.859 RESID 98 (A): CB 18.154 18.154 18.032 0.122 RESID 98 (A): H 8.624 8.624 8.068 0.556 RESID 99 (S): N 115.850 115.850 114.640 1.210 RESID 99 (S): HA 4.325 4.325 4.487 -0.162 RESID 99 (S): C 177.168 177.168 176.553 0.615 RESID 99 (S): CA 61.867 61.867 61.344 0.523 RESID 99 (S): CB 63.200 63.200 63.168 0.032 RESID 99 (S): H 8.667 8.667 8.483 0.184 RESID 100 (A): N 124.410 124.410 125.614 -1.204 RESID 100 (A): HA 4.142 4.142 4.850 -0.708 RESID 100 (A): CA 55.388 55.388 54.576 0.812 RESID 100 (A): CB 18.627 18.627 18.430 0.197 RESID 100 (A): H 8.744 8.744 8.022 0.722 RESID 101 (M): N 119.346 119.346 118.147 1.199 RESID 101 (M): HA 4.368 4.368 4.289 0.079 RESID 101 (M): CA 59.163 59.163 57.597 1.566 RESID 101 (M): CB 33.233 33.233 32.179 1.054 RESID 101 (M): H 9.152 9.152 8.794 0.358 RESID 102 (S): N 117.124 117.124 115.154 1.970 RESID 102 (S): HA 4.382 4.382 4.585 -0.203 RESID 102 (S): CA 63.424 63.424 62.160 1.264 RESID 102 (S): CB 62.639 62.639 62.956 -0.317 RESID 102 (S): H 8.766 8.766 8.388 0.378 RESID 103 (N): N 118.601 118.601 119.558 -0.957 RESID 103 (N): HA 4.466 4.466 4.632 -0.166 RESID 103 (N): CA 56.639 56.639 55.770 0.869 RESID 103 (N): CB 38.307 38.307 38.299 0.008 RESID 103 (N): H 8.298 8.298 8.186 0.112 RESID 104 (A): N 122.821 122.821 122.768 0.053 RESID 104 (A): HA 4.239 4.239 4.075 0.164 RESID 104 (A): C 181.701 181.701 179.443 2.258 RESID 104 (A): CA 55.272 55.272 54.514 0.758 RESID 104 (A): CB 18.174 18.174 18.120 0.054 RESID 104 (A): H 7.969 7.969 7.377 0.592 RESID 105 (F): N 119.585 119.585 118.761 0.824 RESID 105 (F): HA 4.208 4.208 4.532 -0.324 RESID 105 (F): C 179.224 179.224 178.155 1.069 RESID 105 (F): CA 64.122 64.122 61.557 2.565 RESID 105 (F): CB 39.567 39.567 38.973 0.594 RESID 105 (F): H 8.647 8.647 7.860 0.787 RESID 106 (L): N 121.925 121.925 118.072 3.853 RESID 106 (L): HA 3.699 3.699 4.092 -0.393 RESID 106 (L): C 179.074 179.074 179.342 -0.268 RESID 106 (L): CA 59.055 59.055 58.041 1.014 RESID 106 (L): CB 41.462 41.462 41.340 0.122 RESID 106 (L): H 8.450 8.450 7.640 0.810 RESID 107 (Q): N 115.214 115.214 117.317 -2.103 RESID 107 (Q): HA 4.102 4.102 4.283 -0.181 RESID 107 (Q): C 176.822 176.822 177.428 -0.606 RESID 107 (Q): CA 57.586 57.586 58.195 -0.609 RESID 107 (Q): CB 29.279 29.279 28.591 0.688 RESID 107 (Q): H 8.444 8.444 7.821 0.623 RESID 108 (T): N 109.014 109.014 113.453 -4.439 RESID 108 (T): HA 4.369 4.369 4.361 0.008 RESID 108 (T): C 175.952 175.952 176.222 -0.270 RESID 108 (T): CA 63.658 63.658 63.851 -0.193 RESID 108 (T): CB 70.179 70.179 68.732 1.447 RESID 108 (T): H 7.631 7.631 7.731 -0.100 RESID 109 (T): N 110.844 110.844 115.587 -4.743 RESID 109 (T): HA 4.477 4.477 4.315 0.162 RESID 109 (T): C 176.162 176.162 176.036 0.126 RESID 109 (T): CA 61.728 61.728 63.018 -1.290 RESID 109 (T): CB 70.659 70.659 69.714 0.945 RESID 109 (T): H 8.623 8.623 7.965 0.658 RESID 110 (G): N 109.549 109.549 108.782 0.767 RESID 110 (G): C 172.889 172.889 173.204 -0.315 RESID 110 (G): CA 45.543 45.543 44.882 0.661 RESID 110 (G): H 8.113 8.113 8.544 -0.431 RESID 111 (V): N 118.903 118.903 118.113 0.790 RESID 111 (V): HA 4.256 4.256 4.375 -0.119 RESID 111 (V): C 174.421 174.421 173.953 0.468 RESID 111 (V): CA 60.761 60.761 60.163 0.598 RESID 111 (V): CB 35.510 35.510 34.573 0.937 RESID 111 (V): H 7.724 7.724 7.545 0.179 RESID 112 (V): N 124.398 124.398 124.334 0.064 RESID 112 (V): HA 3.233 3.233 4.046 -0.813 RESID 112 (V): C 174.646 174.646 174.782 -0.136 RESID 112 (V): CA 63.735 63.735 61.286 2.449 RESID 112 (V): CB 32.806 32.806 33.159 -0.353 RESID 112 (V): H 8.627 8.627 8.456 0.171 RESID 113 (N): HA 4.569 4.569 4.666 -0.097 RESID 113 (N): CA 51.207 51.207 52.688 -1.481 RESID 113 (N): CB 38.381 38.381 38.477 -0.096 RESID 114 (Q): N 125.364 125.364 125.831 -0.467 RESID 114 (Q): HA 3.940 3.940 4.094 -0.154 RESID 114 (Q): C 174.811 174.811 175.245 -0.434 RESID 114 (Q): CA 59.636 59.636 61.046 -1.410 RESID 114 (Q): CB 26.092 26.092 26.418 -0.326 RESID 114 (Q): H 8.731 8.731 8.718 0.013 RESID 115 (P): HA 4.268 4.268 4.263 0.005 RESID 115 (P): CA 66.661 66.661 65.515 1.146 RESID 115 (P): CB 31.197 31.197 31.221 -0.024 RESID 116 (F): N 118.102 118.102 117.859 0.243 RESID 116 (F): HA 4.261 4.261 4.374 -0.113 RESID 116 (F): C 176.597 176.597 176.978 -0.381 RESID 116 (F): CA 61.290 61.290 60.806 0.484 RESID 116 (F): CB 39.580 39.580 40.177 -0.597 RESID 116 (F): H 7.712 7.712 7.366 0.346 RESID 117 (I): N 118.950 118.950 119.488 -0.538 RESID 117 (I): HA 3.654 3.654 3.743 -0.088 RESID 117 (I): C 178.789 178.789 178.135 0.654 RESID 117 (I): CA 64.640 64.640 63.839 0.801 RESID 117 (I): CB 36.514 36.514 36.770 -0.256 RESID 117 (I): H 7.747 7.747 8.004 -0.257 RESID 118 (N): N 119.204 119.204 116.724 2.480 RESID 118 (N): HA 4.367 4.367 4.517 -0.150 RESID 118 (N): C 177.033 177.033 177.401 -0.368 RESID 118 (N): CA 55.781 55.781 55.703 0.078 RESID 118 (N): CB 37.485 37.485 38.082 -0.597 RESID 118 (N): H 8.847 8.847 8.359 0.488 RESID 119 (E): N 120.684 120.684 118.028 2.656 RESID 119 (E): HA 3.965 3.965 4.270 -0.305 RESID 119 (E): C 178.564 178.564 177.730 0.834 RESID 119 (E): CA 59.114 59.114 57.020 2.094 RESID 119 (E): CB 28.518 28.518 29.451 -0.933 RESID 119 (E): H 8.081 8.081 7.466 0.615 RESID 120 (I): N 118.037 118.037 119.992 -1.955 RESID 120 (I): HA 3.572 3.572 3.754 -0.182 RESID 120 (I): C 178.279 178.279 177.855 0.424 RESID 120 (I): CA 63.098 63.098 63.521 -0.423 RESID 120 (I): CB 35.252 35.252 36.564 -1.312 RESID 120 (I): H 7.948 7.948 7.328 0.620 RESID 121 (T): N 113.671 113.671 111.699 1.972 RESID 121 (T): HA 3.804 3.804 3.983 -0.179 RESID 121 (T): C 177.258 177.258 176.683 0.575 RESID 121 (T): CA 66.771 66.771 65.850 0.921 RESID 121 (T): CB 68.293 68.293 68.448 -0.155 RESID 121 (T): H 8.345 8.345 7.629 0.716 RESID 122 (Q): N 121.849 121.849 120.541 1.308 RESID 122 (Q): HA 3.999 3.999 4.087 -0.088 RESID 122 (Q): C 179.014 179.014 178.322 0.692 RESID 122 (Q): CA 58.766 58.766 58.492 0.274 RESID 122 (Q): CB 28.432 28.432 28.276 0.156 RESID 122 (Q): H 7.589 7.589 7.519 0.070 RESID 123 (L): N 120.855 120.855 120.123 0.732 RESID 123 (L): HA 3.418 3.418 3.751 -0.333 RESID 123 (L): C 178.354 178.354 178.713 -0.359 RESID 123 (L): CA 57.816 57.816 57.790 0.026 RESID 123 (L): CB 40.851 40.851 41.530 -0.679 RESID 123 (L): H 8.081 8.081 7.187 0.894 RESID 124 (V): N 115.864 115.864 117.907 -2.043 RESID 124 (V): HA 3.350 3.350 3.814 -0.464 RESID 124 (V): C 177.453 177.453 178.557 -1.104 RESID 124 (V): CA 67.473 67.473 66.252 1.221 RESID 124 (V): CB 31.606 31.606 31.342 0.264 RESID 124 (V): H 7.574 7.574 7.709 -0.135 RESID 125 (S): N 110.334 110.334 114.552 -4.218 RESID 125 (S): HA 4.054 4.054 4.244 -0.190 RESID 125 (S): C 175.937 175.937 176.344 -0.407 RESID 125 (S): CA 61.763 61.763 60.973 0.790 RESID 125 (S): CB 62.864 62.864 63.131 -0.267 RESID 125 (S): H 6.950 6.950 7.584 -0.634 RESID 126 (M): N 121.750 121.750 119.270 2.480 RESID 126 (M): HA 3.951 3.951 4.163 -0.212 RESID 126 (M): C 179.254 179.254 178.324 0.930 RESID 126 (M): CA 59.246 59.246 58.704 0.542 RESID 126 (M): CB 33.265 33.265 32.132 1.133 RESID 126 (M): H 8.113 8.113 7.962 0.151 RESID 127 (F): N 118.909 118.909 117.621 1.288 RESID 127 (F): HA 4.643 4.643 4.346 0.297 RESID 127 (F): C 178.128 178.128 176.983 1.145 RESID 127 (F): CA 56.759 56.759 59.502 -2.743 RESID 127 (F): CB 37.061 37.061 37.440 -0.379 RESID 127 (F): H 8.791 8.791 7.799 0.992 RESID 128 (A): N 122.620 122.620 121.956 0.664 RESID 128 (A): HA 4.176 4.176 4.265 -0.089 RESID 128 (A): C 178.789 178.789 178.864 -0.075 RESID 128 (A): CA 54.665 54.665 54.415 0.250 RESID 128 (A): CB 19.165 19.165 18.592 0.573 RESID 128 (A): H 8.235 8.235 7.433 0.802 RESID 129 (Q): N 116.507 116.507 117.047 -0.540 RESID 129 (Q): HA 4.225 4.225 4.238 -0.013 RESID 129 (Q): C 177.258 177.258 177.476 -0.218 RESID 129 (Q): CA 57.018 57.018 57.388 -0.369 RESID 129 (Q): CB 29.125 29.125 28.677 0.448 RESID 129 (Q): H 7.715 7.715 7.697 0.018 RESID 130 (A): N 122.020 122.020 121.345 0.675 RESID 130 (A): HA 4.220 4.220 4.250 -0.030 RESID 130 (A): C 178.564 178.564 178.727 -0.163 RESID 130 (A): CA 53.806 53.806 53.171 0.635 RESID 130 (A): CB 18.960 18.960 19.274 -0.314 RESID 130 (A): H 7.775 7.775 7.460 0.315 RESID 131 (G): N 106.006 106.006 106.795 -0.789 RESID 131 (G): C 173.970 173.970 175.132 -1.162 RESID 131 (G): CA 46.113 46.113 46.274 -0.161 RESID 131 (G): H 8.110 8.110 8.088 0.022 RESID 132 (M): N 118.637 118.637 115.593 3.044 RESID 132 (M): HA 4.401 4.401 4.452 -0.051 RESID 132 (M): C 175.952 175.952 175.997 -0.045 RESID 132 (M): CA 56.375 56.375 55.557 0.818 RESID 132 (M): CB 32.939 32.939 30.735 2.204 RESID 132 (M): H 7.945 7.945 8.382 -0.437 RESID 133 (N): N 117.955 117.955 115.831 2.124 RESID 133 (N): HA 4.771 4.771 4.627 0.144 RESID 133 (N): C 174.646 174.646 175.716 -1.070 RESID 133 (N): CA 53.488 53.488 53.794 -0.306 RESID 133 (N): CB 39.376 39.376 38.099 1.278 RESID 133 (N): H 8.283 8.283 7.795 0.488 RESID 134 (D): N 120.891 120.891 121.779 -0.888 RESID 134 (D): HA 4.619 4.619 4.604 0.015 RESID 134 (D): C 176.162 176.162 176.732 -0.570 RESID 134 (D): CA 54.401 54.401 55.870 -1.469 RESID 134 (D): CB 41.173 41.173 41.727 -0.554 RESID 134 (D): H 8.192 8.192 7.531 0.661 RESID 135 (V): N 119.737 119.737 116.801 2.936 RESID 135 (V): HA 4.180 4.180 3.652 0.528 RESID 135 (V): C 176.162 176.162 175.487 0.675 RESID 135 (V): CA 62.146 62.146 63.891 -1.745 RESID 135 (V): CB 32.730 32.730 29.373 3.357 RESID 135 (V): H 8.056 8.056 8.396 -0.340 RESID 136 (S): N 119.689 119.689 109.785 9.904 RESID 136 (S): HA 4.427 4.427 4.043 0.384 RESID 136 (S): C 173.325 173.325 174.068 -0.743 RESID 136 (S): CA 58.351 58.351 59.428 -1.077 RESID 136 (S): CB 64.031 64.031 61.761 2.271 RESID 136 (S): H 8.355 8.355 8.969 -0.614 N HA C CA CB H RESID 4 (N): 1.018 -0.114 ----- 1.440 0.662 -0.055 RESID 5 (S): -0.418 -0.090 ----- -0.377 1.859 -0.059 RESID 6 (H): -1.678 -0.010 ----- 0.456 -2.079 0.442 RESID 7 (T): 1.088 -0.176 -0.034 0.204 0.947 -0.229 RESID 8 (T): -3.351 0.116 -0.108 -0.043 -7.156 0.769 RESID 9 (P): ----- -0.346 ----- -0.724 -0.600 ----- RESID 10 (W): -3.032 -0.368 -0.102 1.359 -0.891 -0.392 RESID 11 (T): -2.988 -0.332 0.359 1.477 0.421 -0.246 RESID 12 (N): -1.602 -0.407 -0.406 1.450 -0.588 -0.191 RESID 13 (P): ----- -0.144 ----- -0.430 0.163 ----- RESID 14 (G): 0.793 ----- -0.371 0.173 ----- 0.315 RESID 15 (L): 0.382 0.126 -0.607 0.264 0.764 -0.493 RESID 16 (A): 0.690 0.139 -0.521 0.763 0.656 -0.151 RESID 17 (E): -0.632 -0.128 -0.807 0.384 -0.716 -0.335 RESID 18 (N): -1.683 -0.051 0.850 0.451 0.005 -0.148 RESID 19 (F): 0.407 -0.224 -0.245 0.029 0.751 0.491 RESID 20 (M): 0.287 -0.273 0.663 0.587 1.843 0.190 RESID 21 (N): -2.233 0.091 0.532 -1.117 -0.323 -0.184 RESID 22 (S): 0.566 -0.000 1.994 0.210 -0.294 0.374 RESID 23 (F): -0.725 -0.430 -1.469 1.068 -0.821 0.174 RESID 24 (M): 0.779 0.386 0.940 -0.540 0.773 -0.460 RESID 25 (Q): 0.861 0.008 0.847 -0.158 -0.166 -0.029 RESID 26 (G): -0.958 ----- 0.321 0.325 ----- -0.205 RESID 27 (L): -0.316 -0.184 0.239 0.920 0.415 0.081 RESID 28 (S): -4.474 -0.049 -0.925 0.200 0.596 -0.399 RESID 29 (S): -0.673 0.112 -0.284 0.232 0.240 -0.076 RESID 30 (M): -0.760 0.088 -1.615 0.770 0.999 0.064 RESID 31 (P): ----- 0.149 ----- -0.867 0.925 ----- RESID 32 (G): -2.385 ----- -1.478 0.269 ----- 0.479 RESID 33 (F): -2.222 0.522 1.949 0.205 0.456 0.612 RESID 34 (T): -0.584 -0.161 -0.097 0.236 0.262 0.714 RESID 35 (A): -1.044 -0.033 1.060 -0.173 -0.164 0.202 RESID 36 (S): -0.201 -0.076 0.288 0.362 0.100 -0.068 RESID 37 (Q): -0.959 -0.072 0.965 0.156 -0.217 -0.608 RESID 38 (L): -1.403 -0.135 0.453 0.415 -0.187 -0.303 RESID 39 (D): 1.753 0.125 1.054 -0.366 1.007 -0.169 RESID 40 (D): 3.602 -0.189 1.204 1.621 -2.033 0.484 RESID 41 (M): 1.855 -0.618 -0.360 1.855 2.087 0.657 RESID 42 (S): -0.310 0.008 1.078 0.708 0.026 0.302 RESID 43 (T): 0.177 -0.179 0.758 0.638 0.824 0.954 RESID 44 (I): 0.224 -0.190 0.789 -0.593 -1.131 0.262 RESID 45 (A): 1.800 -0.162 -0.199 0.757 0.364 0.885 RESID 46 (Q): -1.730 -0.093 0.325 0.469 -0.338 0.678 RESID 47 (S): -1.156 0.107 0.630 0.418 0.127 -0.198 RESID 48 (M): 2.590 0.020 -0.534 0.578 -0.081 0.167 RESID 49 (V): 4.374 -0.226 -0.021 1.468 0.912 0.948 RESID 50 (Q): -0.748 0.043 1.447 -0.059 -0.456 -0.513 RESID 51 (S): 0.678 -0.316 -0.399 0.986 0.126 0.474 RESID 52 (I): 0.546 -0.231 0.858 1.166 -0.290 -0.227 RESID 53 (Q): -0.022 0.010 0.333 -0.307 -0.490 0.210 RESID 54 (S): -0.238 0.061 0.794 -0.748 -0.009 0.432 RESID 55 (L): 0.138 -0.247 1.425 1.064 0.832 0.860 RESID 56 (A): -0.547 -0.030 1.011 0.464 -0.448 0.503 RESID 57 (A): 3.372 0.063 -0.029 0.715 -0.423 0.093 RESID 58 (Q): -2.108 0.027 0.142 0.121 1.608 -0.463 RESID 59 (G): 2.271 ----- -0.033 1.381 ----- 0.394 RESID 60 (R): -1.952 0.152 0.186 0.873 1.532 -0.193 RESID 61 (T): -6.993 -0.244 -0.255 -0.060 0.021 -0.023 RESID 62 (S): -5.517 0.181 -0.023 0.257 -1.202 -1.029 RESID 63 (P): ----- 0.058 ----- 0.447 0.169 ----- RESID 64 (N): 0.102 -0.118 ----- 0.303 0.675 -0.223 RESID 65 (K): -1.655 -0.377 0.968 2.961 0.904 0.544 RESID 66 (L): -0.229 -0.154 -0.489 0.866 -0.611 0.288 RESID 67 (Q): 4.313 -0.069 0.965 1.428 -0.089 0.730 RESID 68 (A): 0.607 -0.356 2.502 1.594 -0.282 -0.253 RESID 69 (L): 2.164 -0.436 1.853 3.420 -0.445 0.927 RESID 70 (N): -0.399 -0.202 0.710 1.365 0.005 0.633 RESID 71 (M): 0.061 0.286 0.842 -1.798 -2.746 0.239 RESID 72 (A): 3.108 0.115 -0.244 0.037 0.636 0.179 RESID 73 (F): -0.576 -0.105 0.784 0.873 0.296 0.789 RESID 74 (A): 0.962 -0.395 -0.114 0.984 0.423 0.837 RESID 75 (S): -2.036 -0.410 ----- 0.344 -0.140 0.195 RESID 76 (S): -0.815 -0.418 ----- 1.949 0.385 0.237 RESID 77 (M): 0.797 0.099 0.022 0.380 1.525 -0.377 RESID 78 (A): -3.164 -0.144 -0.861 0.000 0.772 -0.045 RESID 79 (E): -1.695 0.506 -0.212 0.250 0.269 0.515 RESID 80 (I): 3.029 -0.071 1.066 0.306 -0.105 0.334 RESID 81 (A): -2.107 -0.092 -1.349 0.487 0.254 0.377 RESID 82 (A): -1.247 -0.183 -0.342 0.850 2.165 -0.270 RESID 83 (S): -4.837 -0.072 0.055 -0.690 0.375 0.390 RESID 84 (E): 1.787 -0.067 2.674 1.327 -3.776 0.060 RESID 85 (E): 3.076 -0.321 2.014 1.799 -1.081 0.433 RESID 86 (G): 1.012 ----- -0.039 -0.893 ----- -0.203 RESID 87 (G): -0.754 ----- -0.476 -0.631 ----- -0.189 RESID 88 (G): 1.224 ----- -0.595 0.950 ----- 0.680 RESID 89 (S): -5.014 -0.058 -1.402 -0.059 -1.658 0.521 RESID 90 (L): -2.289 -0.025 1.491 -0.131 0.155 0.143 RESID 91 (S): 4.295 -0.067 0.364 0.083 -0.807 0.431 RESID 92 (T): 6.297 -0.263 -0.102 0.516 -0.130 -0.406 RESID 93 (K): -2.479 -0.640 ----- 0.840 1.759 0.684 RESID 94 (T): -2.527 -0.401 0.321 0.996 0.131 0.600 RESID 95 (S): -0.571 -0.027 0.970 0.273 -0.312 0.466 RESID 96 (S): 1.866 -0.236 ----- -0.016 -1.419 0.661 RESID 97 (I): 0.474 -0.059 0.017 0.593 -0.286 -0.342 RESID 98 (A): 0.029 -0.019 0.821 0.859 0.122 0.556 RESID 99 (S): 1.210 -0.162 0.615 0.523 0.032 0.184 RESID 100 (A): -1.204 -0.708 ----- 0.812 0.197 0.722 RESID 101 (M): 1.199 0.079 ----- 1.566 1.054 0.358 RESID 102 (S): 1.970 -0.203 ----- 1.264 -0.317 0.378 RESID 103 (N): -0.957 -0.166 ----- 0.869 0.008 0.112 RESID 104 (A): 0.053 0.164 2.258 0.758 0.054 0.592 RESID 105 (F): 0.824 -0.324 1.069 2.565 0.594 0.787 RESID 106 (L): 3.853 -0.393 -0.268 1.014 0.122 0.810 RESID 107 (Q): -2.103 -0.181 -0.606 -0.609 0.688 0.623 RESID 108 (T): -4.439 0.008 -0.270 -0.193 1.447 -0.100 RESID 109 (T): -4.743 0.162 0.126 -1.290 0.945 0.658 RESID 110 (G): 0.767 ----- -0.315 0.661 ----- -0.431 RESID 111 (V): 0.790 -0.119 0.468 0.598 0.937 0.179 RESID 112 (V): 0.064 -0.813 -0.136 2.449 -0.353 0.171 RESID 113 (N): ----- -0.097 ----- -1.481 -0.096 ----- RESID 114 (Q): -0.467 -0.154 -0.434 -1.410 -0.326 0.013 RESID 115 (P): ----- 0.005 ----- 1.146 -0.024 ----- RESID 116 (F): 0.243 -0.113 -0.381 0.484 -0.597 0.346 RESID 117 (I): -0.538 -0.088 0.654 0.801 -0.256 -0.257 RESID 118 (N): 2.480 -0.150 -0.368 0.078 -0.597 0.488 RESID 119 (E): 2.656 -0.305 0.834 2.094 -0.933 0.615 RESID 120 (I): -1.955 -0.182 0.424 -0.423 -1.312 0.620 RESID 121 (T): 1.972 -0.179 0.575 0.921 -0.155 0.716 RESID 122 (Q): 1.308 -0.088 0.692 0.274 0.156 0.070 RESID 123 (L): 0.732 -0.333 -0.359 0.026 -0.679 0.894 RESID 124 (V): -2.043 -0.464 -1.104 1.221 0.264 -0.135 RESID 125 (S): -4.218 -0.190 -0.407 0.790 -0.267 -0.634 RESID 126 (M): 2.480 -0.212 0.930 0.542 1.133 0.151 RESID 127 (F): 1.288 0.297 1.145 -2.743 -0.379 0.992 RESID 128 (A): 0.664 -0.089 -0.075 0.250 0.573 0.802 RESID 129 (Q): -0.540 -0.013 -0.218 -0.369 0.448 0.018 RESID 130 (A): 0.675 -0.030 -0.163 0.635 -0.314 0.315 RESID 131 (G): -0.789 ----- -1.162 -0.161 ----- 0.022 RESID 132 (M): 3.044 -0.051 -0.045 0.818 2.204 -0.437 RESID 133 (N): 2.124 0.144 -1.070 -0.306 1.278 0.488 RESID 134 (D): -0.888 0.015 -0.570 -1.469 -0.554 0.661 RESID 135 (V): 2.936 0.528 0.675 -1.745 3.357 -0.340 RESID 136 (S): 9.904 0.384 -0.743 -1.077 2.271 -0.614 DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 128 Average Difference: 0.063 +/- 2.388 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 144 Average Difference: 0.078 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 115 Average Difference: -0.231 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 134 Average Difference: -0.420 +/- 0.919 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 124 Average Difference: -0.072 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 128 Average Difference: -0.200 +/- 0.432 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 111.494 -0.498 RESID 3 (G): CA 45.476 45.476 44.937 0.540 RESID 3 (G): H 8.591 8.591 8.738 -0.147 RESID 4 (N): N 118.637 118.637 119.032 -0.395 RESID 4 (N): HA 4.728 4.728 4.630 0.098 RESID 4 (N): CA 53.170 53.170 52.718 0.452 RESID 4 (N): CB 39.064 39.064 36.768 2.296 RESID 4 (N): H 8.318 8.318 8.297 0.021 RESID 5 (S): N 116.285 116.285 115.591 0.694 RESID 5 (S): HA 4.352 4.352 4.333 0.019 RESID 5 (S): CA 58.593 58.593 57.507 1.086 RESID 5 (S): CB 63.633 63.633 64.080 -0.447 RESID 5 (S): H 8.280 8.280 7.925 0.355 RESID 6 (H): N 119.777 119.777 124.898 -5.121 RESID 6 (H): HA 4.738 4.738 4.460 0.278 RESID 6 (H): CA 55.344 55.344 57.344 -2.000 RESID 6 (H): CB 29.328 29.328 29.968 -0.640 RESID 6 (H): H 8.460 8.460 8.445 0.015 RESID 7 (T): N 115.111 115.111 111.096 4.015 RESID 7 (T): HA 4.217 4.217 3.950 0.267 RESID 7 (T): C 173.970 173.970 173.525 0.445 RESID 7 (T): CA 62.118 62.118 63.277 -1.159 RESID 7 (T): CB 69.871 69.871 68.024 1.847 RESID 7 (T): H 8.202 8.202 8.225 -0.023 RESID 8 (T): N 113.695 113.695 111.352 2.343 RESID 8 (T): HA 4.439 4.439 4.248 0.191 RESID 8 (T): C 172.664 172.664 173.859 -1.195 RESID 8 (T): CA 58.847 58.847 60.184 -1.337 RESID 8 (T): CB 62.183 62.183 67.709 -5.526 RESID 8 (T): H 8.113 8.113 7.599 0.514 RESID 9 (P): HA 3.965 3.965 4.191 -0.226 RESID 9 (P): CA 63.436 63.436 64.900 -1.464 RESID 9 (P): CB 31.171 31.171 31.581 -0.410 RESID 10 (W): N 108.872 108.872 110.092 -1.220 RESID 10 (W): HA 4.589 4.589 4.879 -0.290 RESID 10 (W): C 175.817 175.817 175.915 -0.098 RESID 10 (W): CA 55.172 55.172 54.142 1.030 RESID 10 (W): CB 26.975 26.975 27.651 -0.676 RESID 10 (W): H 6.511 6.511 6.764 -0.253 RESID 11 (T): N 113.736 113.736 116.439 -2.703 RESID 11 (T): HA 3.899 3.899 4.178 -0.279 RESID 11 (T): C 173.970 173.970 173.645 0.325 RESID 11 (T): CA 65.731 65.731 64.718 1.013 RESID 11 (T): CB 69.609 69.609 69.071 0.538 RESID 11 (T): H 7.310 7.310 7.763 -0.453 RESID 12 (N): N 112.814 112.814 115.651 -2.837 RESID 12 (N): HA 4.672 4.672 5.119 -0.447 RESID 12 (N): C 172.889 172.889 173.168 -0.279 RESID 12 (N): CA 52.128 52.128 51.328 0.800 RESID 12 (N): CB 38.699 38.699 38.955 -0.256 RESID 12 (N): H 7.234 7.234 7.334 -0.100 RESID 13 (P): HA 4.082 4.082 4.243 -0.161 RESID 13 (P): CA 65.642 65.642 66.081 -0.438 RESID 13 (P): CB 32.053 32.053 31.932 0.121 RESID 14 (G): N 107.424 107.424 105.339 2.085 RESID 14 (G): C 175.952 175.952 176.063 -0.111 RESID 14 (G): CA 47.190 47.190 46.957 0.233 RESID 14 (G): H 8.288 8.288 8.109 0.179 RESID 15 (L): N 122.906 122.906 121.531 1.375 RESID 15 (L): HA 4.030 4.030 4.254 -0.224 RESID 15 (L): C 178.564 178.564 178.228 0.336 RESID 15 (L): CA 57.876 57.876 56.115 1.761 RESID 15 (L): CB 42.316 42.316 41.950 0.366 RESID 15 (L): H 7.956 7.956 7.759 0.197 RESID 16 (A): N 122.949 122.949 123.112 -0.163 RESID 16 (A): HA 4.105 4.105 4.035 0.070 RESID 16 (A): C 179.104 179.104 179.525 -0.421 RESID 16 (A): CA 55.980 55.980 55.462 0.519 RESID 16 (A): CB 19.135 19.135 18.446 0.689 RESID 16 (A): H 7.598 7.598 7.840 -0.242 RESID 17 (E): N 116.632 116.632 116.599 0.033 RESID 17 (E): HA 3.820 3.820 3.926 -0.106 RESID 17 (E): C 177.993 177.993 178.293 -0.300 RESID 17 (E): CA 59.049 59.049 58.755 0.294 RESID 17 (E): CB 28.721 28.721 29.258 -0.537 RESID 17 (E): H 8.097 8.097 8.479 -0.382 RESID 18 (N): N 117.645 117.645 119.154 -1.509 RESID 18 (N): HA 4.427 4.427 4.435 -0.008 RESID 18 (N): C 178.347 178.347 177.168 1.179 RESID 18 (N): CA 56.094 56.094 56.150 -0.056 RESID 18 (N): CB 38.124 38.124 38.559 -0.435 RESID 18 (N): H 8.196 8.196 7.390 0.806 RESID 19 (F): N 123.188 123.188 121.334 1.854 RESID 19 (F): HA 3.951 3.951 4.077 -0.126 RESID 19 (F): C 176.837 176.837 177.222 -0.385 RESID 19 (F): CA 61.897 61.897 62.102 -0.205 RESID 19 (F): CB 39.729 39.729 38.974 0.755 RESID 19 (F): H 8.868 8.868 8.468 0.400 RESID 20 (M): N 118.140 118.140 115.705 2.435 RESID 20 (M): HA 3.303 3.303 3.639 -0.336 RESID 20 (M): C 178.924 178.924 178.181 0.743 RESID 20 (M): CA 60.043 60.043 58.043 2.000 RESID 20 (M): CB 33.527 33.527 30.665 2.862 RESID 20 (M): H 7.644 7.644 7.758 -0.114 RESID 21 (N): N 116.213 116.213 118.517 -2.304 RESID 21 (N): HA 4.453 4.453 4.411 0.042 RESID 21 (N): C 178.249 178.249 177.787 0.462 RESID 21 (N): CA 55.949 55.949 56.730 -0.780 RESID 21 (N): CB 38.097 38.097 38.056 0.041 RESID 21 (N): H 8.169 8.169 7.709 0.460 RESID 22 (S): N 117.086 117.086 116.576 0.510 RESID 22 (S): HA 4.152 4.152 4.211 -0.059 RESID 22 (S): C 178.143 178.143 176.495 1.648 RESID 22 (S): CA 62.154 62.154 61.575 0.579 RESID 22 (S): CB 62.709 62.709 62.861 -0.152 RESID 22 (S): H 8.650 8.650 8.517 0.133 RESID 23 (F): N 124.044 124.044 124.430 -0.386 RESID 23 (F): HA 3.868 3.868 4.192 -0.324 RESID 23 (F): C 175.652 175.652 176.956 -1.304 RESID 23 (F): CA 62.118 62.118 60.947 1.171 RESID 23 (F): CB 38.250 38.250 39.167 -0.917 RESID 23 (F): H 8.394 8.394 8.210 0.184 RESID 24 (M): N 117.794 117.794 117.510 0.284 RESID 24 (M): HA 4.177 4.177 3.811 0.366 RESID 24 (M): C 179.797 179.797 178.799 0.998 RESID 24 (M): CA 56.498 56.498 57.294 -0.796 RESID 24 (M): CB 31.903 31.903 31.077 0.826 RESID 24 (M): H 7.781 7.781 8.031 -0.250 RESID 25 (Q): N 119.477 119.477 118.207 1.270 RESID 25 (Q): HA 3.964 3.964 3.933 0.031 RESID 25 (Q): C 179.870 179.870 178.411 1.459 RESID 25 (Q): CA 58.748 58.748 58.653 0.095 RESID 25 (Q): CB 28.384 28.384 28.494 -0.110 RESID 25 (Q): H 8.233 8.233 8.008 0.225 RESID 26 (G): N 107.052 107.052 106.877 0.175 RESID 26 (G): C 176.387 176.387 176.336 0.051 RESID 26 (G): CA 46.673 46.673 46.061 0.612 RESID 26 (G): H 7.936 7.936 7.457 0.479 RESID 27 (L): N 122.471 122.471 123.127 -0.656 RESID 27 (L): HA 3.718 3.718 3.782 -0.064 RESID 27 (L): C 178.564 178.564 178.484 0.080 RESID 27 (L): CA 57.193 57.193 56.521 0.672 RESID 27 (L): CB 41.693 41.693 41.196 0.497 RESID 27 (L): H 8.157 8.157 8.234 -0.077 RESID 28 (S): N 109.215 109.215 113.809 -4.594 RESID 28 (S): HA 4.064 4.064 4.128 -0.064 RESID 28 (S): C 174.421 174.421 175.387 -0.966 RESID 28 (S): CA 61.444 61.444 60.492 0.952 RESID 28 (S): CB 63.210 63.210 63.051 0.159 RESID 28 (S): H 7.469 7.469 7.866 -0.397 RESID 29 (S): N 114.308 114.308 115.197 -0.889 RESID 29 (S): HA 4.667 4.667 4.566 0.101 RESID 29 (S): C 173.970 173.970 174.010 -0.040 RESID 29 (S): CA 57.914 57.914 58.508 -0.594 RESID 29 (S): CB 64.359 64.359 63.416 0.943 RESID 29 (S): H 7.383 7.383 7.582 -0.199 RESID 30 (M): N 122.604 122.604 122.111 0.493 RESID 30 (M): HA 4.882 4.882 4.885 -0.003 RESID 30 (M): C 174.195 174.195 175.622 -1.427 RESID 30 (M): CA 53.753 53.753 51.646 2.107 RESID 30 (M): CB 32.013 32.013 32.325 -0.312 RESID 30 (M): H 7.804 7.804 7.583 0.221 RESID 31 (P): HA 4.666 4.666 4.552 0.114 RESID 31 (P): CA 63.697 63.697 64.345 -0.648 RESID 31 (P): CB 32.953 32.953 32.249 0.704 RESID 32 (G): N 104.648 104.648 106.531 -1.883 RESID 32 (G): C 172.454 172.454 174.183 -1.729 RESID 32 (G): CA 45.421 45.421 45.821 -0.400 RESID 32 (G): H 8.363 8.363 7.944 0.419 RESID 33 (F): N 116.917 116.917 119.236 -2.319 RESID 33 (F): HA 5.287 5.287 4.944 0.343 RESID 33 (F): C 176.387 176.387 176.150 0.237 RESID 33 (F): CA 56.902 56.902 56.913 -0.011 RESID 33 (F): CB 42.290 42.290 41.537 0.753 RESID 33 (F): H 8.118 8.118 7.649 0.469 RESID 34 (T): N 113.457 113.457 113.286 0.171 RESID 34 (T): HA 4.494 4.494 4.702 -0.208 RESID 34 (T): C 175.066 175.066 174.851 0.215 RESID 34 (T): CA 59.946 59.946 59.980 -0.034 RESID 34 (T): CB 70.967 70.967 71.301 -0.334 RESID 34 (T): H 8.727 8.727 8.465 0.262 RESID 35 (A): N 122.737 122.737 124.241 -1.504 RESID 35 (A): HA 4.085 4.085 4.130 -0.045 RESID 35 (A): C 180.755 180.755 179.612 1.143 RESID 35 (A): CA 55.523 55.523 54.880 0.643 RESID 35 (A): CB 18.070 18.070 18.319 -0.249 RESID 35 (A): H 8.913 8.913 8.703 0.210 RESID 36 (S): N 113.331 113.331 113.669 -0.338 RESID 36 (S): HA 4.244 4.244 4.284 -0.040 RESID 36 (S): C 177.033 177.033 176.812 0.221 RESID 36 (S): CA 61.453 61.453 61.197 0.256 RESID 36 (S): CB 62.529 62.529 62.582 -0.053 RESID 36 (S): H 8.347 8.347 8.164 0.183 RESID 37 (Q): N 122.548 122.548 121.202 1.346 RESID 37 (Q): HA 4.059 4.059 4.110 -0.051 RESID 37 (Q): C 179.149 179.149 178.229 0.920 RESID 37 (Q): CA 58.967 58.967 58.666 0.301 RESID 37 (Q): CB 28.021 28.021 28.760 -0.739 RESID 37 (Q): H 7.500 7.500 7.490 0.010 RESID 38 (L): N 117.948 117.948 118.413 -0.465 RESID 38 (L): HA 3.892 3.892 4.132 -0.240 RESID 38 (L): C 179.675 179.675 178.800 0.875 RESID 38 (L): CA 57.959 57.959 57.338 0.621 RESID 38 (L): CB 41.493 41.493 40.980 0.513 RESID 38 (L): H 8.217 8.217 7.775 0.442 RESID 39 (D): N 120.923 120.923 118.667 2.256 RESID 39 (D): HA 4.411 4.411 4.419 -0.008 RESID 39 (D): C 179.224 179.224 178.021 1.203 RESID 39 (D): CA 57.606 57.606 57.547 0.059 RESID 39 (D): CB 41.828 41.828 41.168 0.660 RESID 39 (D): H 8.192 8.192 7.699 0.493 RESID 40 (D): N 123.608 123.608 119.708 3.900 RESID 40 (D): HA 4.217 4.217 4.513 -0.296 RESID 40 (D): C 179.600 179.600 178.248 1.352 RESID 40 (D): CA 58.640 58.640 56.403 2.237 RESID 40 (D): CB 39.312 39.312 41.502 -2.190 RESID 40 (D): H 8.366 8.366 7.725 0.641 RESID 41 (M): N 118.772 118.772 116.273 2.499 RESID 41 (M): HA 3.638 3.638 4.357 -0.719 RESID 41 (M): C 177.693 177.693 177.915 -0.222 RESID 41 (M): CA 60.513 60.513 58.404 2.110 RESID 41 (M): CB 34.320 34.320 32.096 2.224 RESID 41 (M): H 8.423 8.423 7.826 0.597 RESID 42 (S): N 115.040 115.040 115.853 -0.813 RESID 42 (S): HA 4.168 4.168 4.282 -0.114 RESID 42 (S): C 177.483 177.483 176.258 1.225 RESID 42 (S): CA 61.923 61.923 61.276 0.647 RESID 42 (S): CB 63.084 63.084 63.037 0.047 RESID 42 (S): H 8.901 8.901 7.986 0.915 RESID 43 (T): N 118.747 118.747 118.452 0.295 RESID 43 (T): HA 3.914 3.914 4.047 -0.133 RESID 43 (T): C 177.258 177.258 176.270 0.988 RESID 43 (T): CA 67.017 67.017 66.886 0.131 RESID 43 (T): CB 69.500 69.500 68.700 0.800 RESID 43 (T): H 8.479 8.479 7.573 0.906 RESID 44 (I): N 121.898 121.898 121.303 0.595 RESID 44 (I): HA 3.703 3.703 4.090 -0.387 RESID 44 (I): C 178.564 178.564 177.906 0.658 RESID 44 (I): CA 64.064 64.064 64.294 -0.230 RESID 44 (I): CB 36.209 36.209 37.763 -1.554 RESID 44 (I): H 7.807 7.807 7.295 0.512 RESID 45 (A): N 124.002 124.002 122.461 1.541 RESID 45 (A): HA 4.042 4.042 3.984 0.058 RESID 45 (A): C 179.404 179.404 179.360 0.044 RESID 45 (A): CA 56.541 56.541 55.578 0.963 RESID 45 (A): CB 18.458 18.458 18.372 0.086 RESID 45 (A): H 9.145 9.145 7.987 1.158 RESID 46 (Q): N 115.753 115.753 114.690 1.063 RESID 46 (Q): HA 4.023 4.023 4.142 -0.119 RESID 46 (Q): C 179.014 179.014 177.555 1.459 RESID 46 (Q): CA 58.953 58.953 57.674 1.279 RESID 46 (Q): CB 28.400 28.400 28.698 -0.298 RESID 46 (Q): H 8.459 8.459 8.102 0.357 RESID 47 (S): N 116.041 116.041 116.210 -0.169 RESID 47 (S): HA 4.258 4.258 4.378 -0.120 RESID 47 (S): C 177.483 177.483 176.343 1.140 RESID 47 (S): CA 62.328 62.328 60.835 1.493 RESID 47 (S): CB 63.154 63.154 63.379 -0.225 RESID 47 (S): H 7.961 7.961 7.334 0.627 RESID 48 (M): N 122.349 122.349 122.031 0.318 RESID 48 (M): HA 4.376 4.376 4.327 0.049 RESID 48 (M): C 177.798 177.798 178.177 -0.379 RESID 48 (M): CA 58.198 58.198 57.723 0.475 RESID 48 (M): CB 32.102 32.102 31.727 0.375 RESID 48 (M): H 8.508 8.508 8.502 0.006 RESID 49 (V): N 122.061 122.061 115.161 6.900 RESID 49 (V): HA 3.442 3.442 3.660 -0.218 RESID 49 (V): C 177.910 177.910 177.743 0.167 RESID 49 (V): CA 67.923 67.923 66.195 1.728 RESID 49 (V): CB 31.759 31.759 30.230 1.529 RESID 49 (V): H 8.541 8.541 7.470 1.071 RESID 50 (Q): N 118.465 118.465 120.631 -2.166 RESID 50 (Q): HA 4.057 4.057 4.026 0.031 RESID 50 (Q): C 179.449 179.449 178.598 0.851 RESID 50 (Q): CA 59.025 59.025 59.059 -0.035 RESID 50 (Q): CB 28.007 28.007 28.313 -0.306 RESID 50 (Q): H 8.165 8.165 7.650 0.515 RESID 51 (S): N 117.659 117.659 117.035 0.624 RESID 51 (S): HA 3.854 3.854 4.190 -0.336 RESID 51 (S): C 176.374 176.374 176.690 -0.316 RESID 51 (S): CA 62.642 62.642 62.658 -0.016 RESID 51 (S): CB 63.039 63.039 62.772 0.267 RESID 51 (S): H 8.199 8.199 8.024 0.175 RESID 52 (I): N 122.930 122.930 122.252 0.678 RESID 52 (I): HA 3.380 3.380 3.610 -0.230 RESID 52 (I): C 178.684 178.684 177.814 0.870 RESID 52 (I): CA 66.315 66.315 65.233 1.082 RESID 52 (I): CB 37.548 37.548 37.611 -0.063 RESID 52 (I): H 8.068 8.068 8.030 0.038 RESID 53 (Q): N 118.774 118.774 119.329 -0.555 RESID 53 (Q): HA 3.913 3.913 3.908 0.005 RESID 53 (Q): C 179.014 179.014 178.760 0.254 RESID 53 (Q): CA 59.168 59.168 59.439 -0.271 RESID 53 (Q): CB 28.017 28.017 28.608 -0.591 RESID 53 (Q): H 8.459 8.459 8.101 0.358 RESID 54 (S): N 115.452 115.452 117.105 -1.653 RESID 54 (S): HA 4.294 4.294 4.147 0.147 RESID 54 (S): C 176.822 176.822 176.803 0.019 RESID 54 (S): CA 61.276 61.276 61.799 -0.523 RESID 54 (S): CB 62.873 62.873 63.047 -0.174 RESID 54 (S): H 8.330 8.330 8.420 -0.090 RESID 55 (L): N 121.066 121.066 121.686 -0.620 RESID 55 (L): HA 3.981 3.981 4.004 -0.023 RESID 55 (L): C 179.434 179.434 178.452 0.982 RESID 55 (L): CA 57.976 57.976 57.856 0.120 RESID 55 (L): CB 42.606 42.606 41.513 1.093 RESID 55 (L): H 8.211 8.211 8.110 0.101 RESID 56 (A): N 122.497 122.497 122.057 0.440 RESID 56 (A): HA 4.149 4.149 4.122 0.027 RESID 56 (A): C 180.530 180.530 179.590 0.940 RESID 56 (A): CA 55.069 55.069 54.545 0.523 RESID 56 (A): CB 17.962 17.962 18.349 -0.387 RESID 56 (A): H 8.902 8.902 8.061 0.841 RESID 57 (A): N 122.922 122.922 120.305 2.617 RESID 57 (A): HA 4.157 4.157 4.089 0.068 RESID 57 (A): C 179.344 179.344 179.607 -0.263 RESID 57 (A): CA 54.998 54.998 54.299 0.699 RESID 57 (A): CB 18.029 18.029 18.597 -0.568 RESID 57 (A): H 8.140 8.140 8.128 0.012 RESID 58 (Q): N 113.359 113.359 115.706 -2.347 RESID 58 (Q): HA 4.362 4.362 4.322 0.040 RESID 58 (Q): C 176.612 176.612 176.218 0.394 RESID 58 (Q): CA 55.598 55.598 55.573 0.025 RESID 58 (Q): CB 31.075 31.075 29.337 1.738 RESID 58 (Q): H 7.415 7.415 7.704 -0.289 RESID 59 (G): N 109.012 109.012 106.516 2.496 RESID 59 (G): C 174.856 174.856 174.911 -0.055 RESID 59 (G): CA 46.761 46.761 45.551 1.210 RESID 59 (G): H 7.979 7.979 7.388 0.591 RESID 60 (R): N 115.906 115.906 118.010 -2.104 RESID 60 (R): HA 4.602 4.602 4.504 0.098 RESID 60 (R): C 175.847 175.847 175.583 0.264 RESID 60 (R): CA 55.808 55.808 54.782 1.026 RESID 60 (R): CB 32.406 32.406 30.703 1.703 RESID 60 (R): H 8.126 8.126 8.359 -0.233 RESID 61 (T): N 107.985 107.985 116.251 -8.266 RESID 61 (T): HA 4.125 4.125 4.289 -0.164 RESID 61 (T): C 173.654 173.654 174.208 -0.554 RESID 61 (T): CA 62.194 62.194 62.711 -0.516 RESID 61 (T): CB 69.512 69.512 68.981 0.531 RESID 61 (T): H 7.663 7.663 7.674 -0.011 RESID 62 (S): N 113.733 113.733 120.856 -7.123 RESID 62 (S): HA 4.973 4.973 4.881 0.092 RESID 62 (S): C 173.207 173.207 173.489 -0.282 RESID 62 (S): CA 56.343 56.343 56.157 0.186 RESID 62 (S): CB 63.992 63.992 65.182 -1.190 RESID 62 (S): H 7.057 7.057 8.057 -1.000 RESID 63 (P): HA 4.702 4.702 4.760 -0.058 RESID 63 (P): CA 66.300 66.300 65.558 0.742 RESID 63 (P): CB 32.236 32.236 32.125 0.111 RESID 64 (N): N 114.886 114.886 118.447 -3.561 RESID 64 (N): HA 4.402 4.402 4.348 0.054 RESID 64 (N): CA 56.251 56.251 56.736 -0.485 RESID 64 (N): CB 38.037 38.037 37.855 0.182 RESID 64 (N): H 8.642 8.642 8.475 0.167 RESID 65 (K): N 119.774 119.774 121.023 -1.249 RESID 65 (K): HA 3.806 3.806 4.001 -0.195 RESID 65 (K): C 178.999 178.999 179.113 -0.114 RESID 65 (K): CA 60.878 60.878 58.969 1.909 RESID 65 (K): CB 33.237 33.237 32.024 1.213 RESID 65 (K): H 7.882 7.882 8.008 -0.126 RESID 66 (L): N 117.686 117.686 118.430 -0.744 RESID 66 (L): HA 4.022 4.022 4.043 -0.021 RESID 66 (L): C 178.928 178.928 179.029 -0.101 RESID 66 (L): CA 57.917 57.917 57.576 0.341 RESID 66 (L): CB 41.533 41.533 41.787 -0.254 RESID 66 (L): H 8.666 8.666 8.183 0.483 RESID 67 (Q): N 124.469 124.469 119.080 5.389 RESID 67 (Q): HA 3.292 3.292 3.490 -0.198 RESID 67 (Q): C 178.789 178.789 177.376 1.413 RESID 67 (Q): CA 59.891 59.891 58.219 1.672 RESID 67 (Q): CB 28.159 28.159 28.519 -0.360 RESID 67 (Q): H 8.997 8.997 7.911 1.086 RESID 68 (A): N 121.986 121.986 120.558 1.428 RESID 68 (A): HA 3.810 3.810 4.113 -0.303 RESID 68 (A): C 180.320 180.320 178.494 1.826 RESID 68 (A): CA 55.503 55.503 54.105 1.398 RESID 68 (A): CB 18.212 18.212 18.422 -0.210 RESID 68 (A): H 7.427 7.427 8.188 -0.761 RESID 69 (L): N 118.881 118.881 116.181 2.700 RESID 69 (L): HA 4.052 4.052 4.443 -0.391 RESID 69 (L): C 178.864 178.864 177.268 1.596 RESID 69 (L): CA 57.747 57.747 54.561 3.186 RESID 69 (L): CB 41.894 41.894 41.992 -0.098 RESID 69 (L): H 8.143 8.143 7.515 0.628 RESID 70 (N): N 119.848 119.848 120.048 -0.200 RESID 70 (N): HA 4.391 4.391 4.577 -0.186 RESID 70 (N): C 177.483 177.483 176.782 0.701 RESID 70 (N): CA 57.784 57.784 56.124 1.659 RESID 70 (N): CB 39.472 39.472 39.546 -0.074 RESID 70 (N): H 8.456 8.456 7.902 0.554 RESID 71 (M): N 118.843 118.843 118.831 0.012 RESID 71 (M): HA 4.769 4.769 4.396 0.373 RESID 71 (M): C 178.279 178.279 177.418 0.861 RESID 71 (M): CA 56.415 56.415 58.601 -2.186 RESID 71 (M): CB 29.788 29.788 32.623 -2.835 RESID 71 (M): H 7.757 7.757 7.719 0.038 RESID 72 (A): N 126.265 126.265 122.765 3.500 RESID 72 (A): HA 4.242 4.242 4.042 0.200 RESID 72 (A): C 179.059 179.059 179.328 -0.269 RESID 72 (A): CA 55.126 55.126 55.249 -0.123 RESID 72 (A): CB 18.923 18.923 17.944 0.979 RESID 72 (A): H 8.559 8.559 8.279 0.280 RESID 73 (F): N 118.887 118.887 119.614 -0.727 RESID 73 (F): HA 4.063 4.063 4.130 -0.067 RESID 73 (F): C 177.258 177.258 176.612 0.646 RESID 73 (F): CA 61.072 61.072 60.603 0.469 RESID 73 (F): CB 39.305 39.305 39.080 0.225 RESID 73 (F): H 8.337 8.337 7.596 0.741 RESID 74 (A): N 122.360 122.360 121.909 0.451 RESID 74 (A): HA 3.231 3.231 3.659 -0.428 RESID 74 (A): C 179.374 179.374 179.591 -0.217 RESID 74 (A): CA 55.816 55.816 55.010 0.806 RESID 74 (A): CB 18.881 18.881 18.263 0.618 RESID 74 (A): H 8.540 8.540 7.842 0.698 RESID 75 (S): N 112.265 112.265 113.958 -1.693 RESID 75 (S): HA 3.858 3.858 4.193 -0.335 RESID 75 (S): CA 62.251 62.251 62.303 -0.052 RESID 75 (S): CB 62.874 62.874 63.111 -0.237 RESID 75 (S): H 8.859 8.859 8.678 0.181 RESID 76 (S): N 118.859 118.859 118.121 0.738 RESID 76 (S): HA 3.964 3.964 4.359 -0.395 RESID 76 (S): CA 63.066 63.066 60.840 2.226 RESID 76 (S): CB 63.377 63.377 62.837 0.540 RESID 76 (S): H 8.065 8.065 7.591 0.474 RESID 77 (M): N 120.030 120.030 118.855 1.175 RESID 77 (M): HA 4.234 4.234 4.148 0.086 RESID 77 (M): C 178.354 178.354 178.351 0.003 RESID 77 (M): CA 57.167 57.167 56.331 0.836 RESID 77 (M): CB 32.728 32.728 30.862 1.866 RESID 77 (M): H 7.397 7.397 8.202 -0.805 RESID 78 (A): N 119.880 119.880 122.740 -2.860 RESID 78 (A): HA 3.903 3.903 4.138 -0.235 RESID 78 (A): C 178.354 178.354 178.975 -0.621 RESID 78 (A): CA 55.140 55.140 55.206 -0.066 RESID 78 (A): CB 19.101 19.101 18.568 0.533 RESID 78 (A): H 7.908 7.908 7.621 0.287 RESID 79 (E): N 117.907 117.907 119.469 -1.562 RESID 79 (E): HA 3.939 3.939 3.843 0.096 RESID 79 (E): C 178.894 178.894 179.206 -0.312 RESID 79 (E): CA 59.700 59.700 59.145 0.555 RESID 79 (E): CB 29.647 29.647 28.791 0.856 RESID 79 (E): H 8.576 8.576 7.780 0.796 RESID 80 (I): N 121.918 121.918 120.165 1.753 RESID 80 (I): HA 3.602 3.602 3.652 -0.050 RESID 80 (I): C 179.014 179.014 177.981 1.033 RESID 80 (I): CA 65.131 65.131 65.065 0.066 RESID 80 (I): CB 37.625 37.625 37.620 0.005 RESID 80 (I): H 8.065 8.065 7.982 0.083 RESID 81 (A): N 120.266 120.266 121.945 -1.679 RESID 81 (A): HA 4.148 4.148 4.146 0.002 RESID 81 (A): C 177.258 177.258 179.736 -2.478 RESID 81 (A): CA 55.140 55.140 54.340 0.800 RESID 81 (A): CB 19.155 19.155 18.745 0.409 RESID 81 (A): H 8.169 8.169 7.386 0.783 RESID 82 (A): N 114.813 114.813 121.838 -7.025 RESID 82 (A): HA 4.051 4.051 3.988 0.063 RESID 82 (A): C 177.693 177.693 179.977 -2.284 RESID 82 (A): CA 53.767 53.767 54.860 -1.093 RESID 82 (A): CB 20.999 20.999 18.499 2.500 RESID 82 (A): H 8.019 8.019 8.639 -0.620 RESID 83 (S): N 110.140 110.140 113.708 -3.568 RESID 83 (S): HA 4.415 4.415 4.368 0.047 RESID 83 (S): C 174.856 174.856 175.109 -0.253 RESID 83 (S): CA 59.772 59.772 61.587 -1.815 RESID 83 (S): CB 64.952 64.952 63.919 1.033 RESID 83 (S): H 7.823 7.823 8.049 -0.226 RESID 84 (E): N 120.696 120.696 117.850 2.846 RESID 84 (E): HA 4.501 4.501 4.487 0.014 RESID 84 (E): C 176.597 176.597 174.009 2.588 RESID 84 (E): CA 56.596 56.596 55.717 0.879 RESID 84 (E): CB 28.537 28.537 33.107 -4.570 RESID 84 (E): H 7.666 7.666 7.620 0.046 RESID 85 (E): N 124.951 124.951 119.000 5.951 RESID 85 (E): HA 4.262 4.262 4.560 -0.298 RESID 85 (E): C 177.258 177.258 175.174 2.084 RESID 85 (E): CA 56.845 56.845 55.096 1.749 RESID 85 (E): CB 30.803 30.803 31.793 -0.990 RESID 85 (E): H 8.735 8.735 8.382 0.353 RESID 86 (G): N 110.356 110.356 107.819 2.537 RESID 86 (G): C 174.856 174.856 173.486 1.370 RESID 86 (G): CA 44.390 44.390 45.493 -1.103 RESID 86 (G): H 8.609 8.609 8.593 0.016 RESID 87 (G): N 107.569 107.569 109.204 -1.635 RESID 87 (G): C 174.436 174.436 173.980 0.456 RESID 87 (G): CA 44.260 44.260 45.199 -0.939 RESID 87 (G): H 7.931 7.931 7.674 0.257 RESID 88 (G): N 109.889 109.889 108.355 1.534 RESID 88 (G): C 173.325 173.325 172.856 0.469 RESID 88 (G): CA 45.166 45.166 43.805 1.361 RESID 88 (G): H 8.650 8.650 7.674 0.976 RESID 89 (S): N 114.731 114.731 113.631 1.100 RESID 89 (S): HA 4.411 4.411 4.582 -0.171 RESID 89 (S): C 175.066 175.066 176.343 -1.277 RESID 89 (S): CA 57.363 57.363 56.415 0.948 RESID 89 (S): CB 62.483 62.483 64.917 -2.434 RESID 89 (S): H 8.640 8.640 8.244 0.396 RESID 90 (L): N 123.210 123.210 124.998 -1.788 RESID 90 (L): HA 3.975 3.975 4.145 -0.170 RESID 90 (L): C 179.434 179.434 178.205 1.229 RESID 90 (L): CA 58.343 58.343 57.613 0.730 RESID 90 (L): CB 41.364 41.364 42.018 -0.654 RESID 90 (L): H 8.976 8.976 8.733 0.243 RESID 91 (S): N 115.789 115.789 114.019 1.770 RESID 91 (S): HA 4.149 4.149 4.281 -0.132 RESID 91 (S): C 177.325 177.325 176.278 1.047 RESID 91 (S): CA 61.794 61.794 62.587 -0.793 RESID 91 (S): CB 62.276 62.276 62.191 0.085 RESID 91 (S): H 8.612 8.612 8.146 0.466 RESID 92 (T): N 122.677 122.677 118.919 3.758 RESID 92 (T): HA 3.919 3.919 4.182 -0.263 RESID 92 (T): C 176.162 176.162 176.732 -0.570 RESID 92 (T): CA 66.719 66.719 66.051 0.668 RESID 92 (T): CB 68.236 68.236 68.549 -0.313 RESID 92 (T): H 7.871 7.871 8.013 -0.142 RESID 93 (K): N 119.820 119.820 120.334 -0.514 RESID 93 (K): HA 3.569 3.569 4.225 -0.656 RESID 93 (K): CA 60.652 60.652 58.811 1.841 RESID 93 (K): CB 33.728 33.728 31.135 2.593 RESID 93 (K): H 8.263 8.263 8.507 -0.244 RESID 94 (T): N 113.759 113.759 117.804 -4.045 RESID 94 (T): HA 3.692 3.692 4.217 -0.525 RESID 94 (T): C 177.033 177.033 176.435 0.598 RESID 94 (T): CA 68.122 68.122 66.995 1.127 RESID 94 (T): CB 68.342 68.342 68.625 -0.283 RESID 94 (T): H 8.448 8.448 7.588 0.860 RESID 95 (S): N 117.547 117.547 118.575 -1.028 RESID 95 (S): HA 4.262 4.262 4.219 0.043 RESID 95 (S): C 177.828 177.828 176.697 1.131 RESID 95 (S): CA 61.758 61.758 61.849 -0.091 RESID 95 (S): CB 62.667 62.667 62.883 -0.216 RESID 95 (S): H 8.173 8.173 8.340 -0.167 RESID 96 (S): N 121.366 121.366 118.187 3.179 RESID 96 (S): HA 4.035 4.035 4.248 -0.213 RESID 96 (S): CA 62.467 62.467 62.561 -0.094 RESID 96 (S): CB 61.755 61.755 63.072 -1.317 RESID 96 (S): H 8.830 8.830 8.186 0.644 RESID 97 (I): N 121.943 121.943 121.834 0.109 RESID 97 (I): HA 3.809 3.809 3.832 -0.023 RESID 97 (I): C 177.693 177.693 177.825 -0.132 RESID 97 (I): CA 66.042 66.042 65.185 0.857 RESID 97 (I): CB 37.536 37.536 37.762 -0.226 RESID 97 (I): H 8.380 8.380 7.720 0.660 RESID 98 (A): N 122.507 122.507 122.808 -0.301 RESID 98 (A): HA 4.040 4.040 4.048 -0.008 RESID 98 (A): C 180.740 180.740 179.744 0.996 RESID 98 (A): CA 56.388 56.388 55.544 0.844 RESID 98 (A): CB 18.154 18.154 18.022 0.132 RESID 98 (A): H 8.624 8.624 7.913 0.711 RESID 99 (S): N 115.850 115.850 114.747 1.103 RESID 99 (S): HA 4.325 4.325 4.325 0.000 RESID 99 (S): C 177.168 177.168 176.205 0.963 RESID 99 (S): CA 61.867 61.867 61.072 0.795 RESID 99 (S): CB 63.200 63.200 63.079 0.121 RESID 99 (S): H 8.667 8.667 8.460 0.207 RESID 100 (A): N 124.410 124.410 123.636 0.774 RESID 100 (A): HA 4.142 4.142 4.091 0.051 RESID 100 (A): CA 55.388 55.388 54.642 0.746 RESID 100 (A): CB 18.627 18.627 18.943 -0.316 RESID 100 (A): H 8.744 8.744 7.848 0.896 RESID 101 (M): N 119.346 119.346 117.058 2.288 RESID 101 (M): HA 4.368 4.368 4.456 -0.088 RESID 101 (M): CA 59.163 59.163 57.130 2.033 RESID 101 (M): CB 33.233 33.233 32.303 0.930 RESID 101 (M): H 9.152 9.152 8.865 0.287 RESID 102 (S): N 117.124 117.124 112.985 4.139 RESID 102 (S): HA 4.382 4.382 4.599 -0.217 RESID 102 (S): CA 63.424 63.424 60.152 3.272 RESID 102 (S): CB 62.639 62.639 62.625 0.014 RESID 102 (S): H 8.766 8.766 8.248 0.518 RESID 103 (N): N 118.601 118.601 118.960 -0.359 RESID 103 (N): HA 4.466 4.466 4.842 -0.376 RESID 103 (N): CA 56.639 56.639 54.300 2.338 RESID 103 (N): CB 38.307 38.307 39.103 -0.796 RESID 103 (N): H 8.298 8.298 7.827 0.471 RESID 104 (A): N 122.821 122.821 124.102 -1.281 RESID 104 (A): HA 4.239 4.239 3.914 0.325 RESID 104 (A): C 181.701 181.701 179.096 2.605 RESID 104 (A): CA 55.272 55.272 54.929 0.343 RESID 104 (A): CB 18.174 18.174 17.992 0.181 RESID 104 (A): H 7.969 7.969 8.048 -0.079 RESID 105 (F): N 119.585 119.585 115.978 3.607 RESID 105 (F): HA 4.208 4.208 4.568 -0.360 RESID 105 (F): C 179.224 179.224 177.497 1.727 RESID 105 (F): CA 64.122 64.122 61.521 2.601 RESID 105 (F): CB 39.567 39.567 39.031 0.536 RESID 105 (F): H 8.647 8.647 7.883 0.764 RESID 106 (L): N 121.925 121.925 115.066 6.859 RESID 106 (L): HA 3.699 3.699 4.400 -0.701 RESID 106 (L): C 179.074 179.074 178.361 0.713 RESID 106 (L): CA 59.055 59.055 55.555 3.500 RESID 106 (L): CB 41.462 41.462 40.415 1.047 RESID 106 (L): H 8.450 8.450 7.802 0.648 RESID 107 (Q): N 115.214 115.214 118.025 -2.811 RESID 107 (Q): HA 4.102 4.102 4.380 -0.278 RESID 107 (Q): C 176.822 176.822 177.026 -0.204 RESID 107 (Q): CA 57.586 57.586 57.386 0.200 RESID 107 (Q): CB 29.279 29.279 29.601 -0.322 RESID 107 (Q): H 8.444 8.444 7.659 0.785 RESID 108 (T): N 109.014 109.014 113.433 -4.419 RESID 108 (T): HA 4.369 4.369 4.424 -0.055 RESID 108 (T): C 175.952 175.952 176.096 -0.144 RESID 108 (T): CA 63.658 63.658 63.785 -0.127 RESID 108 (T): CB 70.179 70.179 69.249 0.930 RESID 108 (T): H 7.631 7.631 7.695 -0.064 RESID 109 (T): N 110.844 110.844 114.111 -3.267 RESID 109 (T): HA 4.477 4.477 4.328 0.149 RESID 109 (T): C 176.162 176.162 176.330 -0.168 RESID 109 (T): CA 61.728 61.728 63.106 -1.379 RESID 109 (T): CB 70.659 70.659 70.094 0.565 RESID 109 (T): H 8.623 8.623 7.770 0.853 RESID 110 (G): N 109.549 109.549 110.241 -0.692 RESID 110 (G): C 172.889 172.889 173.185 -0.296 RESID 110 (G): CA 45.543 45.543 44.861 0.682 RESID 110 (G): H 8.113 8.113 8.350 -0.237 RESID 111 (V): N 118.903 118.903 119.446 -0.543 RESID 111 (V): HA 4.256 4.256 4.488 -0.232 RESID 111 (V): C 174.421 174.421 174.028 0.393 RESID 111 (V): CA 60.761 60.761 60.982 -0.221 RESID 111 (V): CB 35.510 35.510 35.141 0.369 RESID 111 (V): H 7.724 7.724 7.620 0.104 RESID 112 (V): N 124.398 124.398 124.752 -0.354 RESID 112 (V): HA 3.233 3.233 4.132 -0.899 RESID 112 (V): C 174.646 174.646 173.771 0.875 RESID 112 (V): CA 63.735 63.735 60.004 3.732 RESID 112 (V): CB 32.806 32.806 34.988 -2.182 RESID 112 (V): H 8.627 8.627 8.247 0.380 RESID 113 (N): HA 4.569 4.569 4.764 -0.195 RESID 113 (N): CA 51.207 51.207 51.900 -0.693 RESID 113 (N): CB 38.381 38.381 39.347 -0.966 RESID 114 (Q): N 125.364 125.364 126.862 -1.498 RESID 114 (Q): HA 3.940 3.940 4.215 -0.275 RESID 114 (Q): C 174.811 174.811 175.804 -0.993 RESID 114 (Q): CA 59.636 59.636 60.950 -1.314 RESID 114 (Q): CB 26.092 26.092 26.596 -0.504 RESID 114 (Q): H 8.731 8.731 8.949 -0.218 RESID 115 (P): HA 4.268 4.268 4.164 0.104 RESID 115 (P): CA 66.661 66.661 66.290 0.371 RESID 115 (P): CB 31.197 31.197 31.389 -0.192 RESID 116 (F): N 118.102 118.102 118.353 -0.251 RESID 116 (F): HA 4.261 4.261 4.141 0.120 RESID 116 (F): C 176.597 176.597 177.277 -0.680 RESID 116 (F): CA 61.290 61.290 61.738 -0.448 RESID 116 (F): CB 39.580 39.580 39.287 0.293 RESID 116 (F): H 7.712 7.712 8.668 -0.956 RESID 117 (I): N 118.950 118.950 118.904 0.046 RESID 117 (I): HA 3.654 3.654 3.752 -0.098 RESID 117 (I): C 178.789 178.789 178.358 0.431 RESID 117 (I): CA 64.640 64.640 63.911 0.729 RESID 117 (I): CB 36.514 36.514 36.539 -0.026 RESID 117 (I): H 7.747 7.747 7.964 -0.217 RESID 118 (N): N 119.204 119.204 118.565 0.639 RESID 118 (N): HA 4.367 4.367 4.532 -0.165 RESID 118 (N): C 177.033 177.033 178.214 -1.181 RESID 118 (N): CA 55.781 55.781 56.125 -0.344 RESID 118 (N): CB 37.485 37.485 38.581 -1.096 RESID 118 (N): H 8.847 8.847 8.423 0.424 RESID 119 (E): N 120.684 120.684 121.263 -0.579 RESID 119 (E): HA 3.965 3.965 4.027 -0.062 RESID 119 (E): C 178.564 178.564 178.791 -0.227 RESID 119 (E): CA 59.114 59.114 58.956 0.158 RESID 119 (E): CB 28.518 28.518 29.005 -0.487 RESID 119 (E): H 8.081 8.081 8.074 0.007 RESID 120 (I): N 118.037 118.037 118.942 -0.905 RESID 120 (I): HA 3.572 3.572 3.757 -0.185 RESID 120 (I): C 178.279 178.279 178.077 0.202 RESID 120 (I): CA 63.098 63.098 63.800 -0.702 RESID 120 (I): CB 35.252 35.252 36.526 -1.274 RESID 120 (I): H 7.948 7.948 7.788 0.160 RESID 121 (T): N 113.671 113.671 109.587 4.084 RESID 121 (T): HA 3.804 3.804 4.099 -0.295 RESID 121 (T): C 177.258 177.258 176.576 0.682 RESID 121 (T): CA 66.771 66.771 64.829 1.942 RESID 121 (T): CB 68.293 68.293 68.439 -0.146 RESID 121 (T): H 8.345 8.345 7.630 0.715 RESID 122 (Q): N 121.849 121.849 120.749 1.100 RESID 122 (Q): HA 3.999 3.999 4.222 -0.223 RESID 122 (Q): C 179.014 179.014 177.823 1.191 RESID 122 (Q): CA 58.766 58.766 58.047 0.719 RESID 122 (Q): CB 28.432 28.432 29.002 -0.570 RESID 122 (Q): H 7.589 7.589 7.838 -0.249 RESID 123 (L): N 120.855 120.855 121.648 -0.793 RESID 123 (L): HA 3.418 3.418 3.820 -0.402 RESID 123 (L): C 178.354 178.354 178.865 -0.511 RESID 123 (L): CA 57.816 57.816 58.147 -0.331 RESID 123 (L): CB 40.851 40.851 41.212 -0.361 RESID 123 (L): H 8.081 8.081 7.708 0.373 RESID 124 (V): N 115.864 115.864 116.153 -0.289 RESID 124 (V): HA 3.350 3.350 3.773 -0.423 RESID 124 (V): C 177.453 177.453 178.495 -1.042 RESID 124 (V): CA 67.473 67.473 66.150 1.323 RESID 124 (V): CB 31.606 31.606 31.396 0.210 RESID 124 (V): H 7.574 7.574 7.780 -0.206 RESID 125 (S): N 110.334 110.334 114.673 -4.339 RESID 125 (S): HA 4.054 4.054 4.174 -0.120 RESID 125 (S): C 175.937 175.937 176.284 -0.347 RESID 125 (S): CA 61.763 61.763 61.371 0.392 RESID 125 (S): CB 62.864 62.864 63.402 -0.538 RESID 125 (S): H 6.950 6.950 7.459 -0.509 RESID 126 (M): N 121.750 121.750 119.077 2.673 RESID 126 (M): HA 3.951 3.951 4.126 -0.175 RESID 126 (M): C 179.254 179.254 178.420 0.834 RESID 126 (M): CA 59.246 59.246 58.723 0.523 RESID 126 (M): CB 33.265 33.265 32.193 1.072 RESID 126 (M): H 8.113 8.113 8.019 0.094 RESID 127 (F): N 118.909 118.909 117.828 1.081 RESID 127 (F): HA 4.643 4.643 4.265 0.378 RESID 127 (F): C 178.128 178.128 177.207 0.921 RESID 127 (F): CA 56.759 56.759 59.767 -3.008 RESID 127 (F): CB 37.061 37.061 37.370 -0.309 RESID 127 (F): H 8.791 8.791 7.819 0.972 RESID 128 (A): N 122.620 122.620 121.446 1.174 RESID 128 (A): HA 4.176 4.176 4.205 -0.029 RESID 128 (A): C 178.789 178.789 178.523 0.266 RESID 128 (A): CA 54.665 54.665 54.351 0.314 RESID 128 (A): CB 19.165 19.165 18.540 0.625 RESID 128 (A): H 8.235 8.235 7.400 0.835 RESID 129 (Q): N 116.507 116.507 116.874 -0.367 RESID 129 (Q): HA 4.225 4.225 4.232 -0.007 RESID 129 (Q): C 177.258 177.258 177.933 -0.675 RESID 129 (Q): CA 57.018 57.018 57.520 -0.502 RESID 129 (Q): CB 29.125 29.125 28.764 0.361 RESID 129 (Q): H 7.715 7.715 7.690 0.025 RESID 130 (A): N 122.020 122.020 121.337 0.683 RESID 130 (A): HA 4.220 4.220 4.204 0.016 RESID 130 (A): C 178.564 178.564 178.798 -0.234 RESID 130 (A): CA 53.806 53.806 53.391 0.415 RESID 130 (A): CB 18.960 18.960 19.089 -0.129 RESID 130 (A): H 7.775 7.775 7.561 0.214 RESID 131 (G): N 106.006 106.006 106.525 -0.519 RESID 131 (G): C 173.970 173.970 175.111 -1.141 RESID 131 (G): CA 46.113 46.113 46.075 0.038 RESID 131 (G): H 8.110 8.110 7.939 0.171 RESID 132 (M): N 118.637 118.637 115.754 2.883 RESID 132 (M): HA 4.401 4.401 4.468 -0.067 RESID 132 (M): C 175.952 175.952 175.924 0.028 RESID 132 (M): CA 56.375 56.375 55.139 1.236 RESID 132 (M): CB 32.939 32.939 30.718 2.221 RESID 132 (M): H 7.945 7.945 8.241 -0.296 RESID 133 (N): N 117.955 117.955 116.739 1.216 RESID 133 (N): HA 4.771 4.771 4.587 0.184 RESID 133 (N): C 174.646 174.646 175.404 -0.758 RESID 133 (N): CA 53.488 53.488 54.229 -0.741 RESID 133 (N): CB 39.376 39.376 38.240 1.136 RESID 133 (N): H 8.283 8.283 7.757 0.526 RESID 134 (D): N 120.891 120.891 121.435 -0.544 RESID 134 (D): HA 4.619 4.619 4.634 -0.015 RESID 134 (D): C 176.162 176.162 177.077 -0.915 RESID 134 (D): CA 54.401 54.401 54.975 -0.574 RESID 134 (D): CB 41.173 41.173 42.561 -1.388 RESID 134 (D): H 8.192 8.192 7.648 0.544 RESID 135 (V): N 119.737 119.737 115.887 3.850 RESID 135 (V): HA 4.180 4.180 3.614 0.566 RESID 135 (V): C 176.162 176.162 175.066 1.096 RESID 135 (V): CA 62.146 62.146 63.072 -0.925 RESID 135 (V): CB 32.730 32.730 30.165 2.565 RESID 135 (V): H 8.056 8.056 7.724 0.332 RESID 136 (S): N 119.689 119.689 108.914 10.775 RESID 136 (S): HA 4.427 4.427 4.052 0.375 RESID 136 (S): C 173.325 173.325 174.241 -0.916 RESID 136 (S): CA 58.351 58.351 59.820 -1.469 RESID 136 (S): CB 64.031 64.031 61.001 3.030 RESID 136 (S): H 8.355 8.355 8.557 -0.202 N HA C CA CB H RESID 4 (N): -0.395 0.098 ----- 0.452 2.296 0.021 RESID 5 (S): 0.694 0.019 ----- 1.086 -0.447 0.355 RESID 6 (H): -5.121 0.278 ----- -2.000 -0.640 0.015 RESID 7 (T): 4.015 0.267 0.445 -1.159 1.847 -0.023 RESID 8 (T): 2.343 0.191 -1.195 -1.337 -5.526 0.514 RESID 9 (P): ----- -0.226 ----- -1.464 -0.410 ----- RESID 10 (W): -1.220 -0.290 -0.098 1.030 -0.676 -0.253 RESID 11 (T): -2.703 -0.279 0.325 1.013 0.538 -0.453 RESID 12 (N): -2.837 -0.447 -0.279 0.800 -0.256 -0.100 RESID 13 (P): ----- -0.161 ----- -0.438 0.121 ----- RESID 14 (G): 2.085 ----- -0.111 0.233 ----- 0.179 RESID 15 (L): 1.375 -0.224 0.336 1.761 0.366 0.197 RESID 16 (A): -0.163 0.070 -0.421 0.519 0.689 -0.242 RESID 17 (E): 0.033 -0.106 -0.300 0.294 -0.537 -0.382 RESID 18 (N): -1.509 -0.008 1.179 -0.056 -0.435 0.806 RESID 19 (F): 1.854 -0.126 -0.385 -0.205 0.755 0.400 RESID 20 (M): 2.435 -0.336 0.743 2.000 2.862 -0.114 RESID 21 (N): -2.304 0.042 0.462 -0.780 0.041 0.460 RESID 22 (S): 0.510 -0.059 1.648 0.579 -0.152 0.133 RESID 23 (F): -0.386 -0.324 -1.304 1.171 -0.917 0.184 RESID 24 (M): 0.284 0.366 0.998 -0.796 0.826 -0.250 RESID 25 (Q): 1.270 0.031 1.459 0.095 -0.110 0.225 RESID 26 (G): 0.175 ----- 0.051 0.612 ----- 0.479 RESID 27 (L): -0.656 -0.064 0.080 0.672 0.497 -0.077 RESID 28 (S): -4.594 -0.064 -0.966 0.952 0.159 -0.397 RESID 29 (S): -0.889 0.101 -0.040 -0.594 0.943 -0.199 RESID 30 (M): 0.493 -0.003 -1.427 2.107 -0.312 0.221 RESID 31 (P): ----- 0.114 ----- -0.648 0.704 ----- RESID 32 (G): -1.883 ----- -1.729 -0.400 ----- 0.419 RESID 33 (F): -2.319 0.343 0.237 -0.011 0.753 0.469 RESID 34 (T): 0.171 -0.208 0.215 -0.034 -0.334 0.262 RESID 35 (A): -1.504 -0.045 1.143 0.643 -0.249 0.210 RESID 36 (S): -0.338 -0.040 0.221 0.256 -0.053 0.183 RESID 37 (Q): 1.346 -0.051 0.920 0.301 -0.739 0.010 RESID 38 (L): -0.465 -0.240 0.875 0.621 0.513 0.442 RESID 39 (D): 2.256 -0.008 1.203 0.059 0.660 0.493 RESID 40 (D): 3.900 -0.296 1.352 2.237 -2.190 0.641 RESID 41 (M): 2.499 -0.719 -0.222 2.110 2.224 0.597 RESID 42 (S): -0.813 -0.114 1.225 0.647 0.047 0.915 RESID 43 (T): 0.295 -0.133 0.988 0.131 0.800 0.906 RESID 44 (I): 0.595 -0.387 0.658 -0.230 -1.554 0.512 RESID 45 (A): 1.541 0.058 0.044 0.963 0.086 1.158 RESID 46 (Q): 1.063 -0.119 1.459 1.279 -0.298 0.357 RESID 47 (S): -0.169 -0.120 1.140 1.493 -0.225 0.627 RESID 48 (M): 0.318 0.049 -0.379 0.475 0.375 0.006 RESID 49 (V): 6.900 -0.218 0.167 1.728 1.529 1.071 RESID 50 (Q): -2.166 0.031 0.851 -0.035 -0.306 0.515 RESID 51 (S): 0.624 -0.336 -0.316 -0.016 0.267 0.175 RESID 52 (I): 0.678 -0.230 0.870 1.082 -0.063 0.038 RESID 53 (Q): -0.555 0.005 0.254 -0.271 -0.591 0.358 RESID 54 (S): -1.653 0.147 0.019 -0.523 -0.174 -0.090 RESID 55 (L): -0.620 -0.023 0.982 0.120 1.093 0.101 RESID 56 (A): 0.440 0.027 0.940 0.523 -0.387 0.841 RESID 57 (A): 2.617 0.068 -0.263 0.699 -0.568 0.012 RESID 58 (Q): -2.347 0.040 0.394 0.025 1.738 -0.289 RESID 59 (G): 2.496 ----- -0.055 1.210 ----- 0.591 RESID 60 (R): -2.104 0.098 0.264 1.026 1.703 -0.233 RESID 61 (T): -8.266 -0.164 -0.554 -0.516 0.531 -0.011 RESID 62 (S): -7.123 0.092 -0.282 0.186 -1.190 -1.000 RESID 63 (P): ----- -0.058 ----- 0.742 0.111 ----- RESID 64 (N): -3.561 0.054 ----- -0.485 0.182 0.167 RESID 65 (K): -1.249 -0.195 -0.114 1.909 1.213 -0.126 RESID 66 (L): -0.744 -0.021 -0.101 0.341 -0.254 0.483 RESID 67 (Q): 5.389 -0.198 1.413 1.672 -0.360 1.086 RESID 68 (A): 1.428 -0.303 1.826 1.398 -0.210 -0.761 RESID 69 (L): 2.700 -0.391 1.596 3.186 -0.098 0.628 RESID 70 (N): -0.200 -0.186 0.701 1.659 -0.074 0.554 RESID 71 (M): 0.012 0.373 0.861 -2.186 -2.835 0.038 RESID 72 (A): 3.500 0.200 -0.269 -0.123 0.979 0.280 RESID 73 (F): -0.727 -0.067 0.646 0.469 0.225 0.741 RESID 74 (A): 0.451 -0.428 -0.217 0.806 0.618 0.698 RESID 75 (S): -1.693 -0.335 ----- -0.052 -0.237 0.181 RESID 76 (S): 0.738 -0.395 ----- 2.226 0.540 0.474 RESID 77 (M): 1.175 0.086 0.003 0.836 1.866 -0.805 RESID 78 (A): -2.860 -0.235 -0.621 -0.066 0.533 0.287 RESID 79 (E): -1.562 0.096 -0.312 0.555 0.856 0.796 RESID 80 (I): 1.753 -0.050 1.033 0.066 0.005 0.083 RESID 81 (A): -1.679 0.002 -2.478 0.800 0.409 0.783 RESID 82 (A): -7.025 0.063 -2.284 -1.093 2.500 -0.620 RESID 83 (S): -3.568 0.047 -0.253 -1.815 1.033 -0.226 RESID 84 (E): 2.846 0.014 2.588 0.879 -4.570 0.046 RESID 85 (E): 5.951 -0.298 2.084 1.749 -0.990 0.353 RESID 86 (G): 2.537 ----- 1.370 -1.103 ----- 0.016 RESID 87 (G): -1.635 ----- 0.456 -0.939 ----- 0.257 RESID 88 (G): 1.534 ----- 0.469 1.361 ----- 0.976 RESID 89 (S): 1.100 -0.171 -1.277 0.948 -2.434 0.396 RESID 90 (L): -1.788 -0.170 1.229 0.730 -0.654 0.243 RESID 91 (S): 1.770 -0.132 1.047 -0.793 0.085 0.466 RESID 92 (T): 3.758 -0.263 -0.570 0.668 -0.313 -0.142 RESID 93 (K): -0.514 -0.656 ----- 1.841 2.593 -0.244 RESID 94 (T): -4.045 -0.525 0.598 1.127 -0.283 0.860 RESID 95 (S): -1.028 0.043 1.131 -0.091 -0.216 -0.167 RESID 96 (S): 3.179 -0.213 ----- -0.094 -1.317 0.644 RESID 97 (I): 0.109 -0.023 -0.132 0.857 -0.226 0.660 RESID 98 (A): -0.301 -0.008 0.996 0.844 0.132 0.711 RESID 99 (S): 1.103 0.000 0.963 0.795 0.121 0.207 RESID 100 (A): 0.774 0.051 ----- 0.746 -0.316 0.896 RESID 101 (M): 2.288 -0.088 ----- 2.033 0.930 0.287 RESID 102 (S): 4.139 -0.217 ----- 3.272 0.014 0.518 RESID 103 (N): -0.359 -0.376 ----- 2.338 -0.796 0.471 RESID 104 (A): -1.281 0.325 2.605 0.343 0.181 -0.079 RESID 105 (F): 3.607 -0.360 1.727 2.601 0.536 0.764 RESID 106 (L): 6.859 -0.701 0.713 3.500 1.047 0.648 RESID 107 (Q): -2.811 -0.278 -0.204 0.200 -0.322 0.785 RESID 108 (T): -4.419 -0.055 -0.144 -0.127 0.930 -0.064 RESID 109 (T): -3.267 0.149 -0.168 -1.379 0.565 0.853 RESID 110 (G): -0.692 ----- -0.296 0.682 ----- -0.237 RESID 111 (V): -0.543 -0.232 0.393 -0.221 0.369 0.104 RESID 112 (V): -0.354 -0.899 0.875 3.732 -2.182 0.380 RESID 113 (N): ----- -0.195 ----- -0.693 -0.966 ----- RESID 114 (Q): -1.498 -0.275 -0.993 -1.314 -0.504 -0.218 RESID 115 (P): ----- 0.104 ----- 0.371 -0.192 ----- RESID 116 (F): -0.251 0.120 -0.680 -0.448 0.293 -0.956 RESID 117 (I): 0.046 -0.098 0.431 0.729 -0.026 -0.217 RESID 118 (N): 0.639 -0.165 -1.181 -0.344 -1.096 0.424 RESID 119 (E): -0.579 -0.062 -0.227 0.158 -0.487 0.007 RESID 120 (I): -0.905 -0.185 0.202 -0.702 -1.274 0.160 RESID 121 (T): 4.084 -0.295 0.682 1.942 -0.146 0.715 RESID 122 (Q): 1.100 -0.223 1.191 0.719 -0.570 -0.249 RESID 123 (L): -0.793 -0.402 -0.511 -0.331 -0.361 0.373 RESID 124 (V): -0.289 -0.423 -1.042 1.323 0.210 -0.206 RESID 125 (S): -4.339 -0.120 -0.347 0.392 -0.538 -0.509 RESID 126 (M): 2.673 -0.175 0.834 0.523 1.072 0.094 RESID 127 (F): 1.081 0.378 0.921 -3.008 -0.309 0.972 RESID 128 (A): 1.174 -0.029 0.266 0.314 0.625 0.835 RESID 129 (Q): -0.367 -0.007 -0.675 -0.502 0.361 0.025 RESID 130 (A): 0.683 0.016 -0.234 0.415 -0.129 0.214 RESID 131 (G): -0.519 ----- -1.141 0.038 ----- 0.171 RESID 132 (M): 2.883 -0.067 0.028 1.236 2.221 -0.296 RESID 133 (N): 1.216 0.184 -0.758 -0.741 1.136 0.526 RESID 134 (D): -0.544 -0.015 -0.915 -0.574 -1.388 0.544 RESID 135 (V): 3.850 0.566 1.096 -0.925 2.565 0.332 RESID 136 (S): 10.775 0.375 -0.916 -1.469 3.030 -0.202 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 128 Average Difference: -0.161 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 144 Average Difference: 0.085 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 115 Average Difference: -0.241 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 134 Average Difference: -0.423 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 124 Average Difference: -0.073 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 128 Average Difference: -0.232 +/- 0.436 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 113.910 -2.914 RESID 3 (G): CA 45.476 45.476 45.638 -0.162 RESID 3 (G): H 8.591 8.591 8.208 0.383 RESID 4 (N): N 118.637 118.637 117.649 0.988 RESID 4 (N): HA 4.728 4.728 4.368 0.360 RESID 4 (N): CA 53.170 53.170 53.177 -0.007 RESID 4 (N): CB 39.064 39.064 38.132 0.932 RESID 4 (N): H 8.318 8.318 8.334 -0.016 RESID 5 (S): N 116.285 116.285 117.065 -0.780 RESID 5 (S): HA 4.352 4.352 4.246 0.106 RESID 5 (S): CA 58.593 58.593 59.444 -0.851 RESID 5 (S): CB 63.633 63.633 62.690 0.943 RESID 5 (S): H 8.280 8.280 7.948 0.332 RESID 6 (H): N 119.777 119.777 124.803 -5.026 RESID 6 (H): HA 4.738 4.738 4.837 -0.099 RESID 6 (H): CA 55.344 55.344 54.906 0.438 RESID 6 (H): CB 29.328 29.328 31.972 -2.644 RESID 6 (H): H 8.460 8.460 8.304 0.156 RESID 7 (T): N 115.111 115.111 113.787 1.324 RESID 7 (T): HA 4.217 4.217 4.562 -0.345 RESID 7 (T): C 173.970 173.970 173.586 0.384 RESID 7 (T): CA 62.118 62.118 61.071 1.047 RESID 7 (T): CB 69.871 69.871 69.141 0.730 RESID 7 (T): H 8.202 8.202 8.407 -0.205 RESID 8 (T): N 113.695 113.695 114.444 -0.749 RESID 8 (T): HA 4.439 4.439 4.478 -0.039 RESID 8 (T): C 172.664 172.664 172.653 0.011 RESID 8 (T): CA 58.847 58.847 57.656 1.191 RESID 8 (T): CB 62.183 62.183 69.772 -7.589 RESID 8 (T): H 8.113 8.113 7.641 0.472 RESID 9 (P): HA 3.965 3.965 4.312 -0.347 RESID 9 (P): CA 63.436 63.436 64.361 -0.925 RESID 9 (P): CB 31.171 31.171 31.733 -0.562 RESID 10 (W): N 108.872 108.872 110.779 -1.907 RESID 10 (W): HA 4.589 4.589 4.969 -0.380 RESID 10 (W): C 175.817 175.817 175.986 -0.169 RESID 10 (W): CA 55.172 55.172 54.752 0.421 RESID 10 (W): CB 26.975 26.975 27.977 -1.002 RESID 10 (W): H 6.511 6.511 6.959 -0.448 RESID 11 (T): N 113.736 113.736 115.873 -2.137 RESID 11 (T): HA 3.899 3.899 4.075 -0.176 RESID 11 (T): C 173.970 173.970 173.846 0.124 RESID 11 (T): CA 65.731 65.731 65.010 0.721 RESID 11 (T): CB 69.609 69.609 68.661 0.948 RESID 11 (T): H 7.310 7.310 7.529 -0.219 RESID 12 (N): N 112.814 112.814 114.754 -1.940 RESID 12 (N): HA 4.672 4.672 5.012 -0.340 RESID 12 (N): C 172.889 172.889 173.327 -0.438 RESID 12 (N): CA 52.128 52.128 51.301 0.827 RESID 12 (N): CB 38.699 38.699 38.802 -0.103 RESID 12 (N): H 7.234 7.234 7.518 -0.284 RESID 13 (P): HA 4.082 4.082 4.229 -0.146 RESID 13 (P): CA 65.642 65.642 66.001 -0.359 RESID 13 (P): CB 32.053 32.053 31.871 0.182 RESID 14 (G): N 107.424 107.424 106.395 1.029 RESID 14 (G): C 175.952 175.952 176.372 -0.420 RESID 14 (G): CA 47.190 47.190 46.953 0.237 RESID 14 (G): H 8.288 8.288 7.945 0.343 RESID 15 (L): N 122.906 122.906 122.676 0.230 RESID 15 (L): HA 4.030 4.030 3.960 0.070 RESID 15 (L): C 178.564 178.564 178.999 -0.435 RESID 15 (L): CA 57.876 57.876 57.444 0.432 RESID 15 (L): CB 42.316 42.316 41.652 0.664 RESID 15 (L): H 7.956 7.956 8.603 -0.647 RESID 16 (A): N 122.949 122.949 122.148 0.801 RESID 16 (A): HA 4.105 4.105 3.976 0.129 RESID 16 (A): C 179.104 179.104 179.467 -0.363 RESID 16 (A): CA 55.980 55.980 55.099 0.881 RESID 16 (A): CB 19.135 19.135 18.242 0.893 RESID 16 (A): H 7.598 7.598 7.841 -0.243 RESID 17 (E): N 116.632 116.632 118.699 -2.067 RESID 17 (E): HA 3.820 3.820 3.905 -0.085 RESID 17 (E): C 177.993 177.993 178.655 -0.662 RESID 17 (E): CA 59.049 59.049 59.555 -0.506 RESID 17 (E): CB 28.721 28.721 29.765 -1.044 RESID 17 (E): H 8.097 8.097 8.364 -0.267 RESID 18 (N): N 117.645 117.645 117.830 -0.185 RESID 18 (N): HA 4.427 4.427 4.479 -0.051 RESID 18 (N): C 178.347 178.347 177.816 0.531 RESID 18 (N): CA 56.094 56.094 55.717 0.377 RESID 18 (N): CB 38.124 38.124 38.159 -0.035 RESID 18 (N): H 8.196 8.196 7.927 0.269 RESID 19 (F): N 123.188 123.188 122.925 0.263 RESID 19 (F): HA 3.951 3.951 4.098 -0.147 RESID 19 (F): C 176.837 176.837 176.730 0.107 RESID 19 (F): CA 61.897 61.897 61.935 -0.038 RESID 19 (F): CB 39.729 39.729 39.005 0.724 RESID 19 (F): H 8.868 8.868 8.482 0.386 RESID 20 (M): N 118.140 118.140 115.862 2.278 RESID 20 (M): HA 3.303 3.303 3.567 -0.264 RESID 20 (M): C 178.924 178.924 178.307 0.617 RESID 20 (M): CA 60.043 60.043 57.397 2.646 RESID 20 (M): CB 33.527 33.527 30.900 2.627 RESID 20 (M): H 7.644 7.644 7.588 0.056 RESID 21 (N): N 116.213 116.213 119.499 -3.286 RESID 21 (N): HA 4.453 4.453 4.403 0.050 RESID 21 (N): C 178.249 178.249 178.021 0.228 RESID 21 (N): CA 55.949 55.949 56.446 -0.497 RESID 21 (N): CB 38.097 38.097 38.318 -0.221 RESID 21 (N): H 8.169 8.169 7.785 0.384 RESID 22 (S): N 117.086 117.086 115.759 1.327 RESID 22 (S): HA 4.152 4.152 4.172 -0.020 RESID 22 (S): C 178.143 178.143 175.999 2.144 RESID 22 (S): CA 62.154 62.154 61.801 0.353 RESID 22 (S): CB 62.709 62.709 62.920 -0.211 RESID 22 (S): H 8.650 8.650 8.543 0.107 RESID 23 (F): N 124.044 124.044 124.112 -0.068 RESID 23 (F): HA 3.868 3.868 4.193 -0.325 RESID 23 (F): C 175.652 175.652 176.708 -1.056 RESID 23 (F): CA 62.118 62.118 60.638 1.480 RESID 23 (F): CB 38.250 38.250 39.274 -1.024 RESID 23 (F): H 8.394 8.394 7.720 0.674 RESID 24 (M): N 117.794 117.794 116.622 1.172 RESID 24 (M): HA 4.177 4.177 3.811 0.366 RESID 24 (M): C 179.797 179.797 178.384 1.413 RESID 24 (M): CA 56.498 56.498 56.309 0.190 RESID 24 (M): CB 31.903 31.903 31.395 0.508 RESID 24 (M): H 7.781 7.781 7.892 -0.111 RESID 25 (Q): N 119.477 119.477 116.875 2.602 RESID 25 (Q): HA 3.964 3.964 4.187 -0.223 RESID 25 (Q): C 179.870 179.870 177.025 2.845 RESID 25 (Q): CA 58.748 58.748 57.709 1.039 RESID 25 (Q): CB 28.384 28.384 28.347 0.037 RESID 25 (Q): H 8.233 8.233 7.899 0.334 RESID 26 (G): N 107.052 107.052 106.988 0.064 RESID 26 (G): C 176.387 176.387 175.622 0.765 RESID 26 (G): CA 46.673 46.673 45.032 1.641 RESID 26 (G): H 7.936 7.936 7.462 0.474 RESID 27 (L): N 122.471 122.471 123.692 -1.221 RESID 27 (L): HA 3.718 3.718 4.047 -0.329 RESID 27 (L): C 178.564 178.564 178.005 0.559 RESID 27 (L): CA 57.193 57.193 56.064 1.129 RESID 27 (L): CB 41.693 41.693 41.556 0.137 RESID 27 (L): H 8.157 8.157 8.111 0.046 RESID 28 (S): N 109.215 109.215 112.237 -3.022 RESID 28 (S): HA 4.064 4.064 4.236 -0.172 RESID 28 (S): C 174.421 174.421 175.449 -1.028 RESID 28 (S): CA 61.444 61.444 60.205 1.239 RESID 28 (S): CB 63.210 63.210 63.088 0.122 RESID 28 (S): H 7.469 7.469 7.686 -0.217 RESID 29 (S): N 114.308 114.308 115.423 -1.115 RESID 29 (S): HA 4.667 4.667 4.596 0.071 RESID 29 (S): C 173.970 173.970 173.678 0.292 RESID 29 (S): CA 57.914 57.914 57.837 0.078 RESID 29 (S): CB 64.359 64.359 64.126 0.233 RESID 29 (S): H 7.383 7.383 7.614 -0.231 RESID 30 (M): N 122.604 122.604 122.692 -0.088 RESID 30 (M): HA 4.882 4.882 4.932 -0.050 RESID 30 (M): C 174.195 174.195 174.496 -0.301 RESID 30 (M): CA 53.753 53.753 51.958 1.795 RESID 30 (M): CB 32.013 32.013 32.088 -0.075 RESID 30 (M): H 7.804 7.804 7.553 0.251 RESID 31 (P): HA 4.666 4.666 4.512 0.154 RESID 31 (P): CA 63.697 63.697 63.266 0.431 RESID 31 (P): CB 32.953 32.953 32.906 0.047 RESID 32 (G): N 104.648 104.648 108.452 -3.804 RESID 32 (G): C 172.454 172.454 173.321 -0.867 RESID 32 (G): CA 45.421 45.421 45.524 -0.103 RESID 32 (G): H 8.363 8.363 8.637 -0.274 RESID 33 (F): N 116.917 116.917 123.383 -6.466 RESID 33 (F): HA 5.287 5.287 4.689 0.598 RESID 33 (F): C 176.387 176.387 175.478 0.909 RESID 33 (F): CA 56.902 56.902 57.738 -0.836 RESID 33 (F): CB 42.290 42.290 39.551 2.739 RESID 33 (F): H 8.118 8.118 7.320 0.798 RESID 34 (T): N 113.457 113.457 116.728 -3.271 RESID 34 (T): HA 4.494 4.494 4.530 -0.036 RESID 34 (T): C 175.066 175.066 175.605 -0.539 RESID 34 (T): CA 59.946 59.946 59.691 0.254 RESID 34 (T): CB 70.967 70.967 70.156 0.812 RESID 34 (T): H 8.727 8.727 8.093 0.634 RESID 35 (A): N 122.737 122.737 123.724 -0.987 RESID 35 (A): HA 4.085 4.085 4.039 0.046 RESID 35 (A): C 180.755 180.755 179.679 1.076 RESID 35 (A): CA 55.523 55.523 55.422 0.101 RESID 35 (A): CB 18.070 18.070 18.055 0.015 RESID 35 (A): H 8.913 8.913 8.596 0.317 RESID 36 (S): N 113.331 113.331 113.332 -0.001 RESID 36 (S): HA 4.244 4.244 4.158 0.086 RESID 36 (S): C 177.033 177.033 176.911 0.122 RESID 36 (S): CA 61.453 61.453 61.209 0.244 RESID 36 (S): CB 62.529 62.529 62.816 -0.286 RESID 36 (S): H 8.347 8.347 8.339 0.008 RESID 37 (Q): N 122.548 122.548 120.091 2.457 RESID 37 (Q): HA 4.059 4.059 4.257 -0.198 RESID 37 (Q): C 179.149 179.149 178.358 0.791 RESID 37 (Q): CA 58.967 58.967 57.845 1.122 RESID 37 (Q): CB 28.021 28.021 29.023 -1.002 RESID 37 (Q): H 7.500 7.500 7.531 -0.031 RESID 38 (L): N 117.948 117.948 119.543 -1.595 RESID 38 (L): HA 3.892 3.892 4.042 -0.150 RESID 38 (L): C 179.675 179.675 179.275 0.400 RESID 38 (L): CA 57.959 57.959 57.538 0.421 RESID 38 (L): CB 41.493 41.493 41.520 -0.027 RESID 38 (L): H 8.217 8.217 8.771 -0.554 RESID 39 (D): N 120.923 120.923 118.635 2.288 RESID 39 (D): HA 4.411 4.411 4.384 0.027 RESID 39 (D): C 179.224 179.224 176.694 2.530 RESID 39 (D): CA 57.606 57.606 56.995 0.611 RESID 39 (D): CB 41.828 41.828 41.115 0.713 RESID 39 (D): H 8.192 8.192 8.040 0.152 RESID 40 (D): N 123.608 123.608 118.462 5.146 RESID 40 (D): HA 4.217 4.217 4.556 -0.339 RESID 40 (D): C 179.600 179.600 178.745 0.855 RESID 40 (D): CA 58.640 58.640 56.043 2.597 RESID 40 (D): CB 39.312 39.312 41.707 -2.395 RESID 40 (D): H 8.366 8.366 7.586 0.780 RESID 41 (M): N 118.772 118.772 118.151 0.621 RESID 41 (M): HA 3.638 3.638 4.248 -0.610 RESID 41 (M): C 177.693 177.693 177.988 -0.295 RESID 41 (M): CA 60.513 60.513 58.858 1.655 RESID 41 (M): CB 34.320 34.320 32.337 1.982 RESID 41 (M): H 8.423 8.423 7.568 0.855 RESID 42 (S): N 115.040 115.040 114.959 0.081 RESID 42 (S): HA 4.168 4.168 4.249 -0.081 RESID 42 (S): C 177.483 177.483 176.478 1.005 RESID 42 (S): CA 61.923 61.923 61.533 0.390 RESID 42 (S): CB 63.084 63.084 62.634 0.450 RESID 42 (S): H 8.901 8.901 8.315 0.586 RESID 43 (T): N 118.747 118.747 118.923 -0.176 RESID 43 (T): HA 3.914 3.914 4.246 -0.332 RESID 43 (T): C 177.258 177.258 176.513 0.745 RESID 43 (T): CA 67.017 67.017 66.058 0.959 RESID 43 (T): CB 69.500 69.500 68.677 0.823 RESID 43 (T): H 8.479 8.479 7.667 0.812 RESID 44 (I): N 121.898 121.898 122.352 -0.454 RESID 44 (I): HA 3.703 3.703 3.673 0.030 RESID 44 (I): C 178.564 178.564 177.828 0.736 RESID 44 (I): CA 64.064 64.064 65.064 -0.999 RESID 44 (I): CB 36.209 36.209 37.130 -0.921 RESID 44 (I): H 7.807 7.807 7.362 0.445 RESID 45 (A): N 124.002 124.002 122.771 1.231 RESID 45 (A): HA 4.042 4.042 3.819 0.223 RESID 45 (A): C 179.404 179.404 179.324 0.080 RESID 45 (A): CA 56.541 56.541 55.596 0.945 RESID 45 (A): CB 18.458 18.458 18.404 0.054 RESID 45 (A): H 9.145 9.145 8.183 0.962 RESID 46 (Q): N 115.753 115.753 115.068 0.685 RESID 46 (Q): HA 4.023 4.023 4.060 -0.037 RESID 46 (Q): C 179.014 179.014 178.174 0.840 RESID 46 (Q): CA 58.953 58.953 57.727 1.226 RESID 46 (Q): CB 28.400 28.400 28.508 -0.108 RESID 46 (Q): H 8.459 8.459 7.819 0.640 RESID 47 (S): N 116.041 116.041 117.774 -1.733 RESID 47 (S): HA 4.258 4.258 4.245 0.013 RESID 47 (S): C 177.483 177.483 176.424 1.059 RESID 47 (S): CA 62.328 62.328 61.357 0.971 RESID 47 (S): CB 63.154 63.154 63.234 -0.080 RESID 47 (S): H 7.961 7.961 8.084 -0.123 RESID 48 (M): N 122.349 122.349 119.832 2.517 RESID 48 (M): HA 4.376 4.376 4.283 0.093 RESID 48 (M): C 177.798 177.798 178.935 -1.137 RESID 48 (M): CA 58.198 58.198 57.882 0.316 RESID 48 (M): CB 32.102 32.102 32.068 0.034 RESID 48 (M): H 8.508 8.508 8.546 -0.038 RESID 49 (V): N 122.061 122.061 114.517 7.544 RESID 49 (V): HA 3.442 3.442 3.651 -0.209 RESID 49 (V): C 177.910 177.910 177.573 0.337 RESID 49 (V): CA 67.923 67.923 66.488 1.435 RESID 49 (V): CB 31.759 31.759 31.191 0.568 RESID 49 (V): H 8.541 8.541 7.291 1.250 RESID 50 (Q): N 118.465 118.465 119.442 -0.977 RESID 50 (Q): HA 4.057 4.057 4.077 -0.020 RESID 50 (Q): C 179.449 179.449 178.370 1.079 RESID 50 (Q): CA 59.025 59.025 59.057 -0.032 RESID 50 (Q): CB 28.007 28.007 28.578 -0.572 RESID 50 (Q): H 8.165 8.165 7.513 0.652 RESID 51 (S): N 117.659 117.659 117.361 0.298 RESID 51 (S): HA 3.854 3.854 4.198 -0.344 RESID 51 (S): C 176.374 176.374 176.664 -0.290 RESID 51 (S): CA 62.642 62.642 62.447 0.195 RESID 51 (S): CB 63.039 63.039 62.807 0.232 RESID 51 (S): H 8.199 8.199 8.341 -0.142 RESID 52 (I): N 122.930 122.930 122.172 0.758 RESID 52 (I): HA 3.380 3.380 3.650 -0.270 RESID 52 (I): C 178.684 178.684 177.851 0.833 RESID 52 (I): CA 66.315 66.315 65.177 1.138 RESID 52 (I): CB 37.548 37.548 37.533 0.015 RESID 52 (I): H 8.068 8.068 7.830 0.238 RESID 53 (Q): N 118.774 118.774 118.825 -0.051 RESID 53 (Q): HA 3.913 3.913 3.956 -0.043 RESID 53 (Q): C 179.014 179.014 178.784 0.230 RESID 53 (Q): CA 59.168 59.168 58.722 0.445 RESID 53 (Q): CB 28.017 28.017 27.851 0.166 RESID 53 (Q): H 8.459 8.459 8.066 0.393 RESID 54 (S): N 115.452 115.452 116.757 -1.305 RESID 54 (S): HA 4.294 4.294 4.213 0.081 RESID 54 (S): C 176.822 176.822 176.981 -0.159 RESID 54 (S): CA 61.276 61.276 62.123 -0.847 RESID 54 (S): CB 62.873 62.873 62.818 0.056 RESID 54 (S): H 8.330 8.330 8.058 0.272 RESID 55 (L): N 121.066 121.066 121.446 -0.380 RESID 55 (L): HA 3.981 3.981 4.125 -0.144 RESID 55 (L): C 179.434 179.434 178.376 1.058 RESID 55 (L): CA 57.976 57.976 57.517 0.459 RESID 55 (L): CB 42.606 42.606 41.632 0.974 RESID 55 (L): H 8.211 8.211 7.726 0.485 RESID 56 (A): N 122.497 122.497 122.578 -0.081 RESID 56 (A): HA 4.149 4.149 4.181 -0.032 RESID 56 (A): C 180.530 180.530 179.625 0.905 RESID 56 (A): CA 55.069 55.069 54.549 0.520 RESID 56 (A): CB 17.962 17.962 18.477 -0.514 RESID 56 (A): H 8.902 8.902 8.447 0.455 RESID 57 (A): N 122.922 122.922 120.002 2.920 RESID 57 (A): HA 4.157 4.157 4.091 0.066 RESID 57 (A): C 179.344 179.344 179.468 -0.124 RESID 57 (A): CA 54.998 54.998 54.288 0.710 RESID 57 (A): CB 18.029 18.029 18.533 -0.504 RESID 57 (A): H 8.140 8.140 8.294 -0.154 RESID 58 (Q): N 113.359 113.359 115.526 -2.167 RESID 58 (Q): HA 4.362 4.362 4.333 0.029 RESID 58 (Q): C 176.612 176.612 176.294 0.318 RESID 58 (Q): CA 55.598 55.598 55.454 0.144 RESID 58 (Q): CB 31.075 31.075 29.443 1.632 RESID 58 (Q): H 7.415 7.415 7.558 -0.143 RESID 59 (G): N 109.012 109.012 107.369 1.643 RESID 59 (G): C 174.856 174.856 174.499 0.357 RESID 59 (G): CA 46.761 46.761 45.379 1.383 RESID 59 (G): H 7.979 7.979 7.589 0.390 RESID 60 (R): N 115.906 115.906 117.324 -1.418 RESID 60 (R): HA 4.602 4.602 4.610 -0.008 RESID 60 (R): C 175.847 175.847 174.997 0.850 RESID 60 (R): CA 55.808 55.808 54.882 0.926 RESID 60 (R): CB 32.406 32.406 31.033 1.373 RESID 60 (R): H 8.126 8.126 8.507 -0.381 RESID 61 (T): N 107.985 107.985 113.313 -5.328 RESID 61 (T): HA 4.125 4.125 4.500 -0.375 RESID 61 (T): C 173.654 173.654 174.060 -0.406 RESID 61 (T): CA 62.194 62.194 61.362 0.832 RESID 61 (T): CB 69.512 69.512 69.796 -0.284 RESID 61 (T): H 7.663 7.663 7.900 -0.237 RESID 62 (S): N 113.733 113.733 118.457 -4.724 RESID 62 (S): HA 4.973 4.973 4.940 0.033 RESID 62 (S): C 173.207 173.207 173.125 0.082 RESID 62 (S): CA 56.343 56.343 54.786 1.557 RESID 62 (S): CB 63.992 63.992 64.706 -0.714 RESID 62 (S): H 7.057 7.057 7.977 -0.920 RESID 63 (P): HA 4.702 4.702 4.593 0.109 RESID 63 (P): CA 66.300 66.300 65.591 0.709 RESID 63 (P): CB 32.236 32.236 31.966 0.270 RESID 64 (N): N 114.886 114.886 115.404 -0.518 RESID 64 (N): HA 4.402 4.402 4.490 -0.088 RESID 64 (N): CA 56.251 56.251 55.116 1.135 RESID 64 (N): CB 38.037 38.037 37.753 0.284 RESID 64 (N): H 8.642 8.642 8.891 -0.249 RESID 65 (K): N 119.774 119.774 121.663 -1.889 RESID 65 (K): HA 3.806 3.806 4.204 -0.398 RESID 65 (K): C 178.999 178.999 178.266 0.733 RESID 65 (K): CA 60.878 60.878 58.324 2.554 RESID 65 (K): CB 33.237 33.237 32.504 0.733 RESID 65 (K): H 7.882 7.882 7.500 0.382 RESID 66 (L): N 117.686 117.686 120.090 -2.404 RESID 66 (L): HA 4.022 4.022 3.974 0.048 RESID 66 (L): C 178.928 178.928 178.447 0.481 RESID 66 (L): CA 57.917 57.917 57.606 0.311 RESID 66 (L): CB 41.533 41.533 41.916 -0.383 RESID 66 (L): H 8.666 8.666 8.303 0.363 RESID 67 (Q): N 124.469 124.469 119.645 4.824 RESID 67 (Q): HA 3.292 3.292 3.840 -0.548 RESID 67 (Q): C 178.789 178.789 177.879 0.910 RESID 67 (Q): CA 59.891 59.891 58.685 1.206 RESID 67 (Q): CB 28.159 28.159 27.822 0.337 RESID 67 (Q): H 8.997 8.997 8.061 0.936 RESID 68 (A): N 121.986 121.986 120.519 1.467 RESID 68 (A): HA 3.810 3.810 4.061 -0.251 RESID 68 (A): C 180.320 180.320 179.651 0.669 RESID 68 (A): CA 55.503 55.503 54.529 0.974 RESID 68 (A): CB 18.212 18.212 18.188 0.024 RESID 68 (A): H 7.427 7.427 7.533 -0.106 RESID 69 (L): N 118.881 118.881 118.281 0.600 RESID 69 (L): HA 4.052 4.052 4.086 -0.034 RESID 69 (L): C 178.864 178.864 178.713 0.151 RESID 69 (L): CA 57.747 57.747 57.051 0.696 RESID 69 (L): CB 41.894 41.894 41.858 0.036 RESID 69 (L): H 8.143 8.143 7.956 0.187 RESID 70 (N): N 119.848 119.848 119.520 0.328 RESID 70 (N): HA 4.391 4.391 4.526 -0.135 RESID 70 (N): C 177.483 177.483 177.802 -0.319 RESID 70 (N): CA 57.784 57.784 56.652 1.132 RESID 70 (N): CB 39.472 39.472 38.275 1.197 RESID 70 (N): H 8.456 8.456 7.891 0.565 RESID 71 (M): N 118.843 118.843 118.310 0.533 RESID 71 (M): HA 4.769 4.769 4.443 0.326 RESID 71 (M): C 178.279 178.279 178.302 -0.023 RESID 71 (M): CA 56.415 56.415 56.878 -0.463 RESID 71 (M): CB 29.788 29.788 31.337 -1.549 RESID 71 (M): H 7.757 7.757 8.039 -0.282 RESID 72 (A): N 126.265 126.265 124.349 1.916 RESID 72 (A): HA 4.242 4.242 4.180 0.062 RESID 72 (A): C 179.059 179.059 179.744 -0.685 RESID 72 (A): CA 55.126 55.126 55.020 0.106 RESID 72 (A): CB 18.923 18.923 18.231 0.692 RESID 72 (A): H 8.559 8.559 7.876 0.683 RESID 73 (F): N 118.887 118.887 120.555 -1.668 RESID 73 (F): HA 4.063 4.063 4.376 -0.313 RESID 73 (F): C 177.258 177.258 178.201 -0.943 RESID 73 (F): CA 61.072 61.072 60.221 0.851 RESID 73 (F): CB 39.305 39.305 39.208 0.097 RESID 73 (F): H 8.337 8.337 8.514 -0.177 RESID 74 (A): N 122.360 122.360 121.492 0.868 RESID 74 (A): HA 3.231 3.231 3.761 -0.530 RESID 74 (A): C 179.374 179.374 178.500 0.874 RESID 74 (A): CA 55.816 55.816 54.799 1.017 RESID 74 (A): CB 18.881 18.881 18.520 0.361 RESID 74 (A): H 8.540 8.540 8.306 0.234 RESID 75 (S): N 112.265 112.265 111.724 0.541 RESID 75 (S): HA 3.858 3.858 4.369 -0.511 RESID 75 (S): CA 62.251 62.251 60.558 1.693 RESID 75 (S): CB 62.874 62.874 63.867 -0.993 RESID 75 (S): H 8.859 8.859 7.982 0.877 RESID 76 (S): N 118.859 118.859 117.905 0.954 RESID 76 (S): HA 3.964 3.964 4.394 -0.430 RESID 76 (S): CA 63.066 63.066 60.501 2.565 RESID 76 (S): CB 63.377 63.377 62.635 0.742 RESID 76 (S): H 8.065 8.065 8.018 0.047 RESID 77 (M): N 120.030 120.030 118.184 1.846 RESID 77 (M): HA 4.234 4.234 4.576 -0.342 RESID 77 (M): C 178.354 178.354 176.696 1.658 RESID 77 (M): CA 57.167 57.167 55.330 1.837 RESID 77 (M): CB 32.728 32.728 32.714 0.014 RESID 77 (M): H 7.397 7.397 7.408 -0.011 RESID 78 (A): N 119.880 119.880 123.107 -3.227 RESID 78 (A): HA 3.903 3.903 4.214 -0.311 RESID 78 (A): C 178.354 178.354 179.359 -1.005 RESID 78 (A): CA 55.140 55.140 55.673 -0.533 RESID 78 (A): CB 19.101 19.101 18.690 0.411 RESID 78 (A): H 7.908 7.908 7.563 0.345 RESID 79 (E): N 117.907 117.907 117.104 0.803 RESID 79 (E): HA 3.939 3.939 4.124 -0.185 RESID 79 (E): C 178.894 178.894 177.893 1.001 RESID 79 (E): CA 59.700 59.700 58.462 1.238 RESID 79 (E): CB 29.647 29.647 28.538 1.109 RESID 79 (E): H 8.576 8.576 7.596 0.980 RESID 80 (I): N 121.918 121.918 118.299 3.619 RESID 80 (I): HA 3.602 3.602 3.831 -0.229 RESID 80 (I): C 179.014 179.014 177.715 1.299 RESID 80 (I): CA 65.131 65.131 64.457 0.674 RESID 80 (I): CB 37.625 37.625 37.709 -0.084 RESID 80 (I): H 8.065 8.065 7.592 0.473 RESID 81 (A): N 120.266 120.266 122.228 -1.962 RESID 81 (A): HA 4.148 4.148 4.431 -0.283 RESID 81 (A): C 177.258 177.258 178.733 -1.475 RESID 81 (A): CA 55.140 55.140 54.582 0.558 RESID 81 (A): CB 19.155 19.155 18.969 0.186 RESID 81 (A): H 8.169 8.169 7.640 0.529 RESID 82 (A): N 114.813 114.813 117.398 -2.585 RESID 82 (A): HA 4.051 4.051 4.251 -0.200 RESID 82 (A): C 177.693 177.693 177.976 -0.283 RESID 82 (A): CA 53.767 53.767 53.751 0.016 RESID 82 (A): CB 20.999 20.999 18.088 2.911 RESID 82 (A): H 8.019 8.019 8.296 -0.277 RESID 83 (S): N 110.140 110.140 113.001 -2.861 RESID 83 (S): HA 4.415 4.415 4.543 -0.128 RESID 83 (S): C 174.856 174.856 174.602 0.254 RESID 83 (S): CA 59.772 59.772 58.472 1.300 RESID 83 (S): CB 64.952 64.952 64.173 0.779 RESID 83 (S): H 7.823 7.823 7.511 0.312 RESID 84 (E): N 120.696 120.696 120.656 0.040 RESID 84 (E): HA 4.501 4.501 4.676 -0.175 RESID 84 (E): C 176.597 176.597 174.522 2.075 RESID 84 (E): CA 56.596 56.596 54.683 1.913 RESID 84 (E): CB 28.537 28.537 32.912 -4.375 RESID 84 (E): H 7.666 7.666 7.984 -0.318 RESID 85 (E): N 124.951 124.951 118.598 6.353 RESID 85 (E): HA 4.262 4.262 4.379 -0.117 RESID 85 (E): C 177.258 177.258 175.230 2.028 RESID 85 (E): CA 56.845 56.845 55.023 1.822 RESID 85 (E): CB 30.803 30.803 32.477 -1.674 RESID 85 (E): H 8.735 8.735 8.366 0.369 RESID 86 (G): N 110.356 110.356 106.755 3.601 RESID 86 (G): C 174.856 174.856 173.925 0.931 RESID 86 (G): CA 44.390 44.390 44.364 0.026 RESID 86 (G): H 8.609 8.609 8.753 -0.144 RESID 87 (G): N 107.569 107.569 107.897 -0.328 RESID 87 (G): C 174.436 174.436 173.326 1.110 RESID 87 (G): CA 44.260 44.260 45.292 -1.032 RESID 87 (G): H 7.931 7.931 7.547 0.384 RESID 88 (G): N 109.889 109.889 109.540 0.349 RESID 88 (G): C 173.325 173.325 174.357 -1.032 RESID 88 (G): CA 45.166 45.166 44.840 0.326 RESID 88 (G): H 8.650 8.650 8.159 0.491 RESID 89 (S): N 114.731 114.731 119.060 -4.329 RESID 89 (S): HA 4.411 4.411 4.478 -0.067 RESID 89 (S): C 175.066 175.066 175.981 -0.915 RESID 89 (S): CA 57.363 57.363 58.301 -0.938 RESID 89 (S): CB 62.483 62.483 64.182 -1.699 RESID 89 (S): H 8.640 8.640 8.253 0.387 RESID 90 (L): N 123.210 123.210 124.628 -1.418 RESID 90 (L): HA 3.975 3.975 3.963 0.012 RESID 90 (L): C 179.434 179.434 178.945 0.489 RESID 90 (L): CA 58.343 58.343 58.832 -0.489 RESID 90 (L): CB 41.364 41.364 41.925 -0.562 RESID 90 (L): H 8.976 8.976 8.848 0.128 RESID 91 (S): N 115.789 115.789 112.655 3.134 RESID 91 (S): HA 4.149 4.149 4.127 0.022 RESID 91 (S): C 177.325 177.325 176.387 0.938 RESID 91 (S): CA 61.794 61.794 61.530 0.264 RESID 91 (S): CB 62.276 62.276 62.666 -0.390 RESID 91 (S): H 8.612 8.612 8.396 0.216 RESID 92 (T): N 122.677 122.677 118.278 4.399 RESID 92 (T): HA 3.919 3.919 4.074 -0.155 RESID 92 (T): C 176.162 176.162 176.410 -0.248 RESID 92 (T): CA 66.719 66.719 65.994 0.725 RESID 92 (T): CB 68.236 68.236 68.905 -0.669 RESID 92 (T): H 7.871 7.871 7.330 0.541 RESID 93 (K): N 119.820 119.820 119.241 0.579 RESID 93 (K): HA 3.569 3.569 4.397 -0.828 RESID 93 (K): CA 60.652 60.652 58.328 2.324 RESID 93 (K): CB 33.728 33.728 31.695 2.033 RESID 93 (K): H 8.263 8.263 7.883 0.380 RESID 94 (T): N 113.759 113.759 117.057 -3.298 RESID 94 (T): HA 3.692 3.692 4.229 -0.537 RESID 94 (T): C 177.033 177.033 176.133 0.900 RESID 94 (T): CA 68.122 68.122 66.886 1.236 RESID 94 (T): CB 68.342 68.342 68.352 -0.010 RESID 94 (T): H 8.448 8.448 7.960 0.488 RESID 95 (S): N 117.547 117.547 116.753 0.794 RESID 95 (S): HA 4.262 4.262 4.426 -0.164 RESID 95 (S): C 177.828 177.828 176.507 1.321 RESID 95 (S): CA 61.758 61.758 60.617 1.141 RESID 95 (S): CB 62.667 62.667 62.537 0.130 RESID 95 (S): H 8.173 8.173 7.801 0.372 RESID 96 (S): N 121.366 121.366 118.957 2.409 RESID 96 (S): HA 4.035 4.035 4.260 -0.225 RESID 96 (S): CA 62.467 62.467 62.196 0.271 RESID 96 (S): CB 61.755 61.755 63.110 -1.355 RESID 96 (S): H 8.830 8.830 7.570 1.260 RESID 97 (I): N 121.943 121.943 122.027 -0.084 RESID 97 (I): HA 3.809 3.809 3.840 -0.031 RESID 97 (I): C 177.693 177.693 177.742 -0.049 RESID 97 (I): CA 66.042 66.042 65.216 0.826 RESID 97 (I): CB 37.536 37.536 37.762 -0.226 RESID 97 (I): H 8.380 8.380 7.553 0.827 RESID 98 (A): N 122.507 122.507 122.482 0.025 RESID 98 (A): HA 4.040 4.040 4.061 -0.021 RESID 98 (A): C 180.740 180.740 179.747 0.993 RESID 98 (A): CA 56.388 56.388 55.601 0.787 RESID 98 (A): CB 18.154 18.154 18.025 0.129 RESID 98 (A): H 8.624 8.624 7.764 0.860 RESID 99 (S): N 115.850 115.850 115.243 0.607 RESID 99 (S): HA 4.325 4.325 4.367 -0.042 RESID 99 (S): C 177.168 177.168 177.026 0.142 RESID 99 (S): CA 61.867 61.867 61.077 0.790 RESID 99 (S): CB 63.200 63.200 62.909 0.291 RESID 99 (S): H 8.667 8.667 8.576 0.091 RESID 100 (A): N 124.410 124.410 125.650 -1.240 RESID 100 (A): HA 4.142 4.142 4.762 -0.620 RESID 100 (A): CA 55.388 55.388 54.641 0.748 RESID 100 (A): CB 18.627 18.627 18.382 0.245 RESID 100 (A): H 8.744 8.744 7.929 0.815 RESID 101 (M): N 119.346 119.346 118.398 0.948 RESID 101 (M): HA 4.368 4.368 4.335 0.033 RESID 101 (M): CA 59.163 59.163 57.528 1.635 RESID 101 (M): CB 33.233 33.233 32.221 1.012 RESID 101 (M): H 9.152 9.152 8.775 0.377 RESID 102 (S): N 117.124 117.124 114.901 2.223 RESID 102 (S): HA 4.382 4.382 4.491 -0.109 RESID 102 (S): CA 63.424 63.424 61.942 1.482 RESID 102 (S): CB 62.639 62.639 62.649 -0.010 RESID 102 (S): H 8.766 8.766 8.625 0.141 RESID 103 (N): N 118.601 118.601 119.357 -0.756 RESID 103 (N): HA 4.466 4.466 4.647 -0.181 RESID 103 (N): CA 56.639 56.639 55.464 1.175 RESID 103 (N): CB 38.307 38.307 38.407 -0.100 RESID 103 (N): H 8.298 8.298 8.044 0.254 RESID 104 (A): N 122.821 122.821 123.193 -0.372 RESID 104 (A): HA 4.239 4.239 4.024 0.215 RESID 104 (A): C 181.701 181.701 179.259 2.442 RESID 104 (A): CA 55.272 55.272 54.837 0.435 RESID 104 (A): CB 18.174 18.174 18.284 -0.110 RESID 104 (A): H 7.969 7.969 7.499 0.470 RESID 105 (F): N 119.585 119.585 117.177 2.408 RESID 105 (F): HA 4.208 4.208 4.533 -0.325 RESID 105 (F): C 179.224 179.224 178.122 1.102 RESID 105 (F): CA 64.122 64.122 61.168 2.954 RESID 105 (F): CB 39.567 39.567 38.839 0.728 RESID 105 (F): H 8.647 8.647 7.844 0.803 RESID 106 (L): N 121.925 121.925 116.724 5.201 RESID 106 (L): HA 3.699 3.699 4.131 -0.432 RESID 106 (L): C 179.074 179.074 179.032 0.042 RESID 106 (L): CA 59.055 59.055 56.989 2.067 RESID 106 (L): CB 41.462 41.462 41.212 0.250 RESID 106 (L): H 8.450 8.450 7.680 0.770 RESID 107 (Q): N 115.214 115.214 118.375 -3.161 RESID 107 (Q): HA 4.102 4.102 4.286 -0.184 RESID 107 (Q): C 176.822 176.822 177.765 -0.943 RESID 107 (Q): CA 57.586 57.586 58.116 -0.530 RESID 107 (Q): CB 29.279 29.279 28.649 0.630 RESID 107 (Q): H 8.444 8.444 7.963 0.481 RESID 108 (T): N 109.014 109.014 114.467 -5.453 RESID 108 (T): HA 4.369 4.369 4.243 0.126 RESID 108 (T): C 175.952 175.952 176.473 -0.521 RESID 108 (T): CA 63.658 63.658 64.779 -1.121 RESID 108 (T): CB 70.179 70.179 68.796 1.383 RESID 108 (T): H 7.631 7.631 7.927 -0.296 RESID 109 (T): N 110.844 110.844 113.004 -2.160 RESID 109 (T): HA 4.477 4.477 4.370 0.107 RESID 109 (T): C 176.162 176.162 176.361 -0.199 RESID 109 (T): CA 61.728 61.728 62.362 -0.634 RESID 109 (T): CB 70.659 70.659 70.009 0.650 RESID 109 (T): H 8.623 8.623 7.787 0.836 RESID 110 (G): N 109.549 109.549 109.377 0.172 RESID 110 (G): C 172.889 172.889 173.300 -0.411 RESID 110 (G): CA 45.543 45.543 44.929 0.613 RESID 110 (G): H 8.113 8.113 8.319 -0.206 RESID 111 (V): N 118.903 118.903 120.254 -1.351 RESID 111 (V): HA 4.256 4.256 4.569 -0.313 RESID 111 (V): C 174.421 174.421 174.321 0.100 RESID 111 (V): CA 60.761 60.761 60.256 0.505 RESID 111 (V): CB 35.510 35.510 35.395 0.115 RESID 111 (V): H 7.724 7.724 7.602 0.122 RESID 112 (V): N 124.398 124.398 124.907 -0.509 RESID 112 (V): HA 3.233 3.233 4.094 -0.861 RESID 112 (V): C 174.646 174.646 174.527 0.119 RESID 112 (V): CA 63.735 63.735 61.034 2.701 RESID 112 (V): CB 32.806 32.806 33.251 -0.445 RESID 112 (V): H 8.627 8.627 8.305 0.322 RESID 113 (N): HA 4.569 4.569 4.681 -0.112 RESID 113 (N): CA 51.207 51.207 52.364 -1.157 RESID 113 (N): CB 38.381 38.381 39.115 -0.734 RESID 114 (Q): N 125.364 125.364 127.316 -1.952 RESID 114 (Q): HA 3.940 3.940 4.256 -0.316 RESID 114 (Q): C 174.811 174.811 175.287 -0.476 RESID 114 (Q): CA 59.636 59.636 61.244 -1.608 RESID 114 (Q): CB 26.092 26.092 27.542 -1.450 RESID 114 (Q): H 8.731 8.731 8.744 -0.013 RESID 115 (P): HA 4.268 4.268 4.146 0.122 RESID 115 (P): CA 66.661 66.661 66.320 0.341 RESID 115 (P): CB 31.197 31.197 31.310 -0.113 RESID 116 (F): N 118.102 118.102 118.755 -0.653 RESID 116 (F): HA 4.261 4.261 4.141 0.120 RESID 116 (F): C 176.597 176.597 177.434 -0.837 RESID 116 (F): CA 61.290 61.290 61.711 -0.421 RESID 116 (F): CB 39.580 39.580 39.303 0.278 RESID 116 (F): H 7.712 7.712 8.548 -0.836 RESID 117 (I): N 118.950 118.950 118.396 0.554 RESID 117 (I): HA 3.654 3.654 3.759 -0.105 RESID 117 (I): C 178.789 178.789 178.348 0.441 RESID 117 (I): CA 64.640 64.640 64.079 0.561 RESID 117 (I): CB 36.514 36.514 36.677 -0.163 RESID 117 (I): H 7.747 7.747 7.762 -0.015 RESID 118 (N): N 119.204 119.204 118.577 0.627 RESID 118 (N): HA 4.367 4.367 4.460 -0.093 RESID 118 (N): C 177.033 177.033 178.119 -1.086 RESID 118 (N): CA 55.781 55.781 56.134 -0.353 RESID 118 (N): CB 37.485 37.485 38.013 -0.528 RESID 118 (N): H 8.847 8.847 8.490 0.357 RESID 119 (E): N 120.684 120.684 119.673 1.011 RESID 119 (E): HA 3.965 3.965 4.059 -0.094 RESID 119 (E): C 178.564 178.564 178.661 -0.097 RESID 119 (E): CA 59.114 59.114 58.478 0.636 RESID 119 (E): CB 28.518 28.518 28.804 -0.286 RESID 119 (E): H 8.081 8.081 7.893 0.188 RESID 120 (I): N 118.037 118.037 118.217 -0.180 RESID 120 (I): HA 3.572 3.572 3.770 -0.198 RESID 120 (I): C 178.279 178.279 177.976 0.303 RESID 120 (I): CA 63.098 63.098 63.823 -0.725 RESID 120 (I): CB 35.252 35.252 36.233 -0.981 RESID 120 (I): H 7.948 7.948 7.659 0.289 RESID 121 (T): N 113.671 113.671 112.207 1.464 RESID 121 (T): HA 3.804 3.804 4.006 -0.202 RESID 121 (T): C 177.258 177.258 176.715 0.543 RESID 121 (T): CA 66.771 66.771 66.212 0.559 RESID 121 (T): CB 68.293 68.293 68.248 0.045 RESID 121 (T): H 8.345 8.345 7.713 0.632 RESID 122 (Q): N 121.849 121.849 120.494 1.355 RESID 122 (Q): HA 3.999 3.999 4.076 -0.077 RESID 122 (Q): C 179.014 179.014 177.211 1.803 RESID 122 (Q): CA 58.766 58.766 58.164 0.602 RESID 122 (Q): CB 28.432 28.432 28.189 0.243 RESID 122 (Q): H 7.589 7.589 7.479 0.110 RESID 123 (L): N 120.855 120.855 117.233 3.622 RESID 123 (L): HA 3.418 3.418 3.807 -0.389 RESID 123 (L): C 178.354 178.354 178.756 -0.402 RESID 123 (L): CA 57.816 57.816 57.253 0.563 RESID 123 (L): CB 40.851 40.851 42.032 -1.181 RESID 123 (L): H 8.081 8.081 7.256 0.825 RESID 124 (V): N 115.864 115.864 117.033 -1.169 RESID 124 (V): HA 3.350 3.350 3.864 -0.514 RESID 124 (V): C 177.453 177.453 177.990 -0.537 RESID 124 (V): CA 67.473 67.473 65.854 1.619 RESID 124 (V): CB 31.606 31.606 31.653 -0.047 RESID 124 (V): H 7.574 7.574 7.710 -0.136 RESID 125 (S): N 110.334 110.334 112.902 -2.568 RESID 125 (S): HA 4.054 4.054 4.468 -0.414 RESID 125 (S): C 175.937 175.937 174.001 1.936 RESID 125 (S): CA 61.763 61.763 58.934 2.829 RESID 125 (S): CB 62.864 62.864 61.937 0.927 RESID 125 (S): H 6.950 6.950 7.546 -0.596 RESID 126 (M): N 121.750 121.750 116.981 4.769 RESID 126 (M): HA 3.951 3.951 4.537 -0.586 RESID 126 (M): C 179.254 179.254 177.283 1.971 RESID 126 (M): CA 59.246 59.246 57.489 1.757 RESID 126 (M): CB 33.265 33.265 33.120 0.145 RESID 126 (M): H 8.113 8.113 7.499 0.614 RESID 127 (F): N 118.909 118.909 119.415 -0.506 RESID 127 (F): HA 4.643 4.643 4.286 0.357 RESID 127 (F): C 178.128 178.128 177.356 0.772 RESID 127 (F): CA 56.759 56.759 60.672 -3.913 RESID 127 (F): CB 37.061 37.061 37.583 -0.522 RESID 127 (F): H 8.791 8.791 7.541 1.250 RESID 128 (A): N 122.620 122.620 122.138 0.482 RESID 128 (A): HA 4.176 4.176 4.348 -0.172 RESID 128 (A): C 178.789 178.789 178.901 -0.112 RESID 128 (A): CA 54.665 54.665 54.660 0.005 RESID 128 (A): CB 19.165 19.165 18.401 0.764 RESID 128 (A): H 8.235 8.235 7.947 0.288 RESID 129 (Q): N 116.507 116.507 116.952 -0.445 RESID 129 (Q): HA 4.225 4.225 4.204 0.021 RESID 129 (Q): C 177.258 177.258 177.941 -0.683 RESID 129 (Q): CA 57.018 57.018 57.735 -0.717 RESID 129 (Q): CB 29.125 29.125 28.717 0.408 RESID 129 (Q): H 7.715 7.715 7.745 -0.030 RESID 130 (A): N 122.020 122.020 121.154 0.866 RESID 130 (A): HA 4.220 4.220 4.237 -0.017 RESID 130 (A): C 178.564 178.564 178.797 -0.233 RESID 130 (A): CA 53.806 53.806 53.197 0.609 RESID 130 (A): CB 18.960 18.960 19.166 -0.206 RESID 130 (A): H 7.775 7.775 7.396 0.379 RESID 131 (G): N 106.006 106.006 106.322 -0.316 RESID 131 (G): C 173.970 173.970 175.360 -1.390 RESID 131 (G): CA 46.113 46.113 46.212 -0.099 RESID 131 (G): H 8.110 8.110 8.443 -0.333 RESID 132 (M): N 118.637 118.637 116.725 1.912 RESID 132 (M): HA 4.401 4.401 4.467 -0.066 RESID 132 (M): C 175.952 175.952 175.893 0.059 RESID 132 (M): CA 56.375 56.375 55.694 0.681 RESID 132 (M): CB 32.939 32.939 31.032 1.907 RESID 132 (M): H 7.945 7.945 8.178 -0.233 RESID 133 (N): N 117.955 117.955 117.448 0.507 RESID 133 (N): HA 4.771 4.771 4.585 0.186 RESID 133 (N): C 174.646 174.646 176.125 -1.479 RESID 133 (N): CA 53.488 53.488 53.861 -0.373 RESID 133 (N): CB 39.376 39.376 38.279 1.097 RESID 133 (N): H 8.283 8.283 8.038 0.245 RESID 134 (D): N 120.891 120.891 120.972 -0.081 RESID 134 (D): HA 4.619 4.619 4.492 0.127 RESID 134 (D): C 176.162 176.162 177.279 -1.117 RESID 134 (D): CA 54.401 54.401 56.034 -1.633 RESID 134 (D): CB 41.173 41.173 41.893 -0.720 RESID 134 (D): H 8.192 8.192 7.418 0.774 RESID 135 (V): N 119.737 119.737 116.080 3.657 RESID 135 (V): HA 4.180 4.180 3.660 0.520 RESID 135 (V): C 176.162 176.162 175.596 0.566 RESID 135 (V): CA 62.146 62.146 63.836 -1.690 RESID 135 (V): CB 32.730 32.730 29.987 2.743 RESID 135 (V): H 8.056 8.056 8.103 -0.047 RESID 136 (S): N 119.689 119.689 110.404 9.285 RESID 136 (S): HA 4.427 4.427 4.027 0.400 RESID 136 (S): C 173.325 173.325 173.950 -0.625 RESID 136 (S): CA 58.351 58.351 59.590 -1.239 RESID 136 (S): CB 64.031 64.031 62.144 1.887 RESID 136 (S): H 8.355 8.355 8.975 -0.620 N HA C CA CB H RESID 4 (N): 0.988 0.360 ----- -0.007 0.932 -0.016 RESID 5 (S): -0.780 0.106 ----- -0.851 0.943 0.332 RESID 6 (H): -5.026 -0.099 ----- 0.438 -2.644 0.156 RESID 7 (T): 1.324 -0.345 0.384 1.047 0.730 -0.205 RESID 8 (T): -0.749 -0.039 0.011 1.191 -7.589 0.472 RESID 9 (P): ----- -0.347 ----- -0.925 -0.562 ----- RESID 10 (W): -1.907 -0.380 -0.169 0.421 -1.002 -0.448 RESID 11 (T): -2.137 -0.176 0.124 0.721 0.948 -0.219 RESID 12 (N): -1.940 -0.340 -0.438 0.827 -0.103 -0.284 RESID 13 (P): ----- -0.146 ----- -0.359 0.182 ----- RESID 14 (G): 1.029 ----- -0.420 0.237 ----- 0.343 RESID 15 (L): 0.230 0.070 -0.435 0.432 0.664 -0.647 RESID 16 (A): 0.801 0.129 -0.363 0.881 0.893 -0.243 RESID 17 (E): -2.067 -0.085 -0.662 -0.506 -1.044 -0.267 RESID 18 (N): -0.185 -0.051 0.531 0.377 -0.035 0.269 RESID 19 (F): 0.263 -0.147 0.107 -0.038 0.724 0.386 RESID 20 (M): 2.278 -0.264 0.617 2.646 2.627 0.056 RESID 21 (N): -3.286 0.050 0.228 -0.497 -0.221 0.384 RESID 22 (S): 1.327 -0.020 2.144 0.353 -0.211 0.107 RESID 23 (F): -0.068 -0.325 -1.056 1.480 -1.024 0.674 RESID 24 (M): 1.172 0.366 1.413 0.190 0.508 -0.111 RESID 25 (Q): 2.602 -0.223 2.845 1.039 0.037 0.334 RESID 26 (G): 0.064 ----- 0.765 1.641 ----- 0.474 RESID 27 (L): -1.221 -0.329 0.559 1.129 0.137 0.046 RESID 28 (S): -3.022 -0.172 -1.028 1.239 0.122 -0.217 RESID 29 (S): -1.115 0.071 0.292 0.078 0.233 -0.231 RESID 30 (M): -0.088 -0.050 -0.301 1.795 -0.075 0.251 RESID 31 (P): ----- 0.154 ----- 0.431 0.047 ----- RESID 32 (G): -3.804 ----- -0.867 -0.103 ----- -0.274 RESID 33 (F): -6.466 0.598 0.909 -0.836 2.739 0.798 RESID 34 (T): -3.271 -0.036 -0.539 0.254 0.812 0.634 RESID 35 (A): -0.987 0.046 1.076 0.101 0.015 0.317 RESID 36 (S): -0.001 0.086 0.122 0.244 -0.286 0.008 RESID 37 (Q): 2.457 -0.198 0.791 1.122 -1.002 -0.031 RESID 38 (L): -1.595 -0.150 0.400 0.421 -0.027 -0.554 RESID 39 (D): 2.288 0.027 2.530 0.611 0.713 0.152 RESID 40 (D): 5.146 -0.339 0.855 2.597 -2.395 0.780 RESID 41 (M): 0.621 -0.610 -0.295 1.655 1.982 0.855 RESID 42 (S): 0.081 -0.081 1.005 0.390 0.450 0.586 RESID 43 (T): -0.176 -0.332 0.745 0.959 0.823 0.812 RESID 44 (I): -0.454 0.030 0.736 -0.999 -0.921 0.445 RESID 45 (A): 1.231 0.223 0.080 0.945 0.054 0.962 RESID 46 (Q): 0.685 -0.037 0.840 1.226 -0.108 0.640 RESID 47 (S): -1.733 0.013 1.059 0.971 -0.080 -0.123 RESID 48 (M): 2.517 0.093 -1.137 0.316 0.034 -0.038 RESID 49 (V): 7.544 -0.209 0.337 1.435 0.568 1.250 RESID 50 (Q): -0.977 -0.020 1.079 -0.032 -0.572 0.652 RESID 51 (S): 0.298 -0.344 -0.290 0.195 0.232 -0.142 RESID 52 (I): 0.758 -0.270 0.833 1.138 0.015 0.238 RESID 53 (Q): -0.051 -0.043 0.230 0.445 0.166 0.393 RESID 54 (S): -1.305 0.081 -0.159 -0.847 0.056 0.272 RESID 55 (L): -0.380 -0.144 1.058 0.459 0.974 0.485 RESID 56 (A): -0.081 -0.032 0.905 0.520 -0.514 0.455 RESID 57 (A): 2.920 0.066 -0.124 0.710 -0.504 -0.154 RESID 58 (Q): -2.167 0.029 0.318 0.144 1.632 -0.143 RESID 59 (G): 1.643 ----- 0.357 1.383 ----- 0.390 RESID 60 (R): -1.418 -0.008 0.850 0.926 1.373 -0.381 RESID 61 (T): -5.328 -0.375 -0.406 0.832 -0.284 -0.237 RESID 62 (S): -4.724 0.033 0.082 1.557 -0.714 -0.920 RESID 63 (P): ----- 0.109 ----- 0.709 0.270 ----- RESID 64 (N): -0.518 -0.088 ----- 1.135 0.284 -0.249 RESID 65 (K): -1.889 -0.398 0.733 2.554 0.733 0.382 RESID 66 (L): -2.404 0.048 0.481 0.311 -0.383 0.363 RESID 67 (Q): 4.824 -0.548 0.910 1.206 0.337 0.936 RESID 68 (A): 1.467 -0.251 0.669 0.974 0.024 -0.106 RESID 69 (L): 0.600 -0.034 0.151 0.696 0.036 0.187 RESID 70 (N): 0.328 -0.135 -0.319 1.132 1.197 0.565 RESID 71 (M): 0.533 0.326 -0.023 -0.463 -1.549 -0.282 RESID 72 (A): 1.916 0.062 -0.685 0.106 0.692 0.683 RESID 73 (F): -1.668 -0.313 -0.943 0.851 0.097 -0.177 RESID 74 (A): 0.868 -0.530 0.874 1.017 0.361 0.234 RESID 75 (S): 0.541 -0.511 ----- 1.693 -0.993 0.877 RESID 76 (S): 0.954 -0.430 ----- 2.565 0.742 0.047 RESID 77 (M): 1.846 -0.342 1.658 1.837 0.014 -0.011 RESID 78 (A): -3.227 -0.311 -1.005 -0.533 0.411 0.345 RESID 79 (E): 0.803 -0.185 1.001 1.238 1.109 0.980 RESID 80 (I): 3.619 -0.229 1.299 0.674 -0.084 0.473 RESID 81 (A): -1.962 -0.283 -1.475 0.558 0.186 0.529 RESID 82 (A): -2.585 -0.200 -0.283 0.016 2.911 -0.277 RESID 83 (S): -2.861 -0.128 0.254 1.300 0.779 0.312 RESID 84 (E): 0.040 -0.175 2.075 1.913 -4.375 -0.318 RESID 85 (E): 6.353 -0.117 2.028 1.822 -1.674 0.369 RESID 86 (G): 3.601 ----- 0.931 0.026 ----- -0.144 RESID 87 (G): -0.328 ----- 1.110 -1.032 ----- 0.384 RESID 88 (G): 0.349 ----- -1.032 0.326 ----- 0.491 RESID 89 (S): -4.329 -0.067 -0.915 -0.938 -1.699 0.387 RESID 90 (L): -1.418 0.012 0.489 -0.489 -0.562 0.128 RESID 91 (S): 3.134 0.022 0.938 0.264 -0.390 0.216 RESID 92 (T): 4.399 -0.155 -0.248 0.725 -0.669 0.541 RESID 93 (K): 0.579 -0.828 ----- 2.324 2.033 0.380 RESID 94 (T): -3.298 -0.537 0.900 1.236 -0.010 0.488 RESID 95 (S): 0.794 -0.164 1.321 1.141 0.130 0.372 RESID 96 (S): 2.409 -0.225 ----- 0.271 -1.355 1.260 RESID 97 (I): -0.084 -0.031 -0.049 0.826 -0.226 0.827 RESID 98 (A): 0.025 -0.021 0.993 0.787 0.129 0.860 RESID 99 (S): 0.607 -0.042 0.142 0.790 0.291 0.091 RESID 100 (A): -1.240 -0.620 ----- 0.748 0.245 0.815 RESID 101 (M): 0.948 0.033 ----- 1.635 1.012 0.377 RESID 102 (S): 2.223 -0.109 ----- 1.482 -0.010 0.141 RESID 103 (N): -0.756 -0.181 ----- 1.175 -0.100 0.254 RESID 104 (A): -0.372 0.215 2.442 0.435 -0.110 0.470 RESID 105 (F): 2.408 -0.325 1.102 2.954 0.728 0.803 RESID 106 (L): 5.201 -0.432 0.042 2.067 0.250 0.770 RESID 107 (Q): -3.161 -0.184 -0.943 -0.530 0.630 0.481 RESID 108 (T): -5.453 0.126 -0.521 -1.121 1.383 -0.296 RESID 109 (T): -2.160 0.107 -0.199 -0.634 0.650 0.836 RESID 110 (G): 0.172 ----- -0.411 0.613 ----- -0.206 RESID 111 (V): -1.351 -0.313 0.100 0.505 0.115 0.122 RESID 112 (V): -0.509 -0.861 0.119 2.701 -0.445 0.322 RESID 113 (N): ----- -0.112 ----- -1.157 -0.734 ----- RESID 114 (Q): -1.952 -0.316 -0.476 -1.608 -1.450 -0.013 RESID 115 (P): ----- 0.122 ----- 0.341 -0.113 ----- RESID 116 (F): -0.653 0.120 -0.837 -0.421 0.278 -0.836 RESID 117 (I): 0.554 -0.105 0.441 0.561 -0.163 -0.015 RESID 118 (N): 0.627 -0.093 -1.086 -0.353 -0.528 0.357 RESID 119 (E): 1.011 -0.094 -0.097 0.636 -0.286 0.188 RESID 120 (I): -0.180 -0.198 0.303 -0.725 -0.981 0.289 RESID 121 (T): 1.464 -0.202 0.543 0.559 0.045 0.632 RESID 122 (Q): 1.355 -0.077 1.803 0.602 0.243 0.110 RESID 123 (L): 3.622 -0.389 -0.402 0.563 -1.181 0.825 RESID 124 (V): -1.169 -0.514 -0.537 1.619 -0.047 -0.136 RESID 125 (S): -2.568 -0.414 1.936 2.829 0.927 -0.596 RESID 126 (M): 4.769 -0.586 1.971 1.757 0.145 0.614 RESID 127 (F): -0.506 0.357 0.772 -3.913 -0.522 1.250 RESID 128 (A): 0.482 -0.172 -0.112 0.005 0.764 0.288 RESID 129 (Q): -0.445 0.021 -0.683 -0.717 0.408 -0.030 RESID 130 (A): 0.866 -0.017 -0.233 0.609 -0.206 0.379 RESID 131 (G): -0.316 ----- -1.390 -0.099 ----- -0.333 RESID 132 (M): 1.912 -0.066 0.059 0.681 1.907 -0.233 RESID 133 (N): 0.507 0.186 -1.479 -0.373 1.097 0.245 RESID 134 (D): -0.081 0.127 -1.117 -1.633 -0.720 0.774 RESID 135 (V): 3.657 0.520 0.566 -1.690 2.743 -0.047 RESID 136 (S): 9.285 0.400 -0.625 -1.239 1.887 -0.620 DATA CS_STAT_INFO N RMS: 2.502 ppm Count: 128 Average Difference: -0.086 +/- 2.510 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 144 Average Difference: 0.094 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 115 Average Difference: -0.274 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 134 Average Difference: -0.540 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 124 Average Difference: -0.057 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 128 Average Difference: -0.235 +/- 0.435 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 113.934 -2.938 RESID 3 (G): CA 45.476 45.476 45.874 -0.398 RESID 3 (G): H 8.591 8.591 8.752 -0.161 RESID 4 (N): N 118.637 118.637 120.621 -1.984 RESID 4 (N): HA 4.728 4.728 4.361 0.367 RESID 4 (N): CA 53.170 53.170 54.881 -1.711 RESID 4 (N): CB 39.064 39.064 38.527 0.537 RESID 4 (N): H 8.318 8.318 8.658 -0.340 RESID 5 (S): N 116.285 116.285 115.802 0.483 RESID 5 (S): HA 4.352 4.352 4.445 -0.093 RESID 5 (S): CA 58.593 58.593 56.930 1.663 RESID 5 (S): CB 63.633 63.633 61.670 1.962 RESID 5 (S): H 8.280 8.280 8.171 0.109 RESID 6 (H): N 119.777 119.777 121.521 -1.744 RESID 6 (H): HA 4.738 4.738 4.857 -0.119 RESID 6 (H): CA 55.344 55.344 55.143 0.201 RESID 6 (H): CB 29.328 29.328 30.822 -1.494 RESID 6 (H): H 8.460 8.460 7.333 1.127 RESID 7 (T): N 115.111 115.111 115.784 -0.673 RESID 7 (T): HA 4.217 4.217 4.550 -0.333 RESID 7 (T): C 173.970 173.970 173.775 0.195 RESID 7 (T): CA 62.118 62.118 60.953 1.165 RESID 7 (T): CB 69.871 69.871 70.310 -0.439 RESID 7 (T): H 8.202 8.202 8.251 -0.049 RESID 8 (T): N 113.695 113.695 113.992 -0.297 RESID 8 (T): HA 4.439 4.439 4.400 0.039 RESID 8 (T): C 172.664 172.664 172.332 0.332 RESID 8 (T): CA 58.847 58.847 58.102 0.745 RESID 8 (T): CB 62.183 62.183 69.207 -7.024 RESID 8 (T): H 8.113 8.113 7.730 0.383 RESID 9 (P): HA 3.965 3.965 4.409 -0.444 RESID 9 (P): CA 63.436 63.436 63.499 -0.063 RESID 9 (P): CB 31.171 31.171 30.768 0.403 RESID 10 (W): N 108.872 108.872 111.937 -3.065 RESID 10 (W): HA 4.589 4.589 5.042 -0.453 RESID 10 (W): C 175.817 175.817 175.603 0.214 RESID 10 (W): CA 55.172 55.172 55.394 -0.222 RESID 10 (W): CB 26.975 26.975 28.480 -1.505 RESID 10 (W): H 6.511 6.511 6.527 -0.016 RESID 11 (T): N 113.736 113.736 116.515 -2.779 RESID 11 (T): HA 3.899 3.899 4.236 -0.337 RESID 11 (T): C 173.970 173.970 173.896 0.074 RESID 11 (T): CA 65.731 65.731 63.985 1.746 RESID 11 (T): CB 69.609 69.609 68.509 1.100 RESID 11 (T): H 7.310 7.310 7.720 -0.410 RESID 12 (N): N 112.814 112.814 115.541 -2.727 RESID 12 (N): HA 4.672 4.672 5.047 -0.375 RESID 12 (N): C 172.889 172.889 173.211 -0.322 RESID 12 (N): CA 52.128 52.128 51.152 0.976 RESID 12 (N): CB 38.699 38.699 38.695 0.004 RESID 12 (N): H 7.234 7.234 7.542 -0.308 RESID 13 (P): HA 4.082 4.082 4.246 -0.164 RESID 13 (P): CA 65.642 65.642 66.052 -0.410 RESID 13 (P): CB 32.053 32.053 31.941 0.112 RESID 14 (G): N 107.424 107.424 107.065 0.359 RESID 14 (G): C 175.952 175.952 176.559 -0.607 RESID 14 (G): CA 47.190 47.190 47.026 0.164 RESID 14 (G): H 8.288 8.288 8.058 0.230 RESID 15 (L): N 122.906 122.906 122.384 0.522 RESID 15 (L): HA 4.030 4.030 4.085 -0.055 RESID 15 (L): C 178.564 178.564 178.905 -0.341 RESID 15 (L): CA 57.876 57.876 56.951 0.925 RESID 15 (L): CB 42.316 42.316 41.709 0.607 RESID 15 (L): H 7.956 7.956 8.604 -0.648 RESID 16 (A): N 122.949 122.949 122.976 -0.027 RESID 16 (A): HA 4.105 4.105 4.438 -0.333 RESID 16 (A): C 179.104 179.104 179.860 -0.756 RESID 16 (A): CA 55.980 55.980 54.879 1.101 RESID 16 (A): CB 19.135 19.135 18.691 0.444 RESID 16 (A): H 7.598 7.598 7.990 -0.392 RESID 17 (E): N 116.632 116.632 117.244 -0.612 RESID 17 (E): HA 3.820 3.820 3.914 -0.094 RESID 17 (E): C 177.993 177.993 178.608 -0.615 RESID 17 (E): CA 59.049 59.049 58.816 0.233 RESID 17 (E): CB 28.721 28.721 29.357 -0.636 RESID 17 (E): H 8.097 8.097 8.402 -0.305 RESID 18 (N): N 117.645 117.645 119.308 -1.663 RESID 18 (N): HA 4.427 4.427 4.423 0.004 RESID 18 (N): C 178.347 178.347 177.628 0.719 RESID 18 (N): CA 56.094 56.094 56.512 -0.418 RESID 18 (N): CB 38.124 38.124 38.515 -0.391 RESID 18 (N): H 8.196 8.196 7.821 0.375 RESID 19 (F): N 123.188 123.188 120.920 2.268 RESID 19 (F): HA 3.951 3.951 4.014 -0.063 RESID 19 (F): C 176.837 176.837 177.758 -0.921 RESID 19 (F): CA 61.897 61.897 62.491 -0.594 RESID 19 (F): CB 39.729 39.729 39.049 0.680 RESID 19 (F): H 8.868 8.868 8.307 0.561 RESID 20 (M): N 118.140 118.140 115.166 2.974 RESID 20 (M): HA 3.303 3.303 4.062 -0.759 RESID 20 (M): C 178.924 178.924 177.791 1.133 RESID 20 (M): CA 60.043 60.043 58.507 1.536 RESID 20 (M): CB 33.527 33.527 31.641 1.886 RESID 20 (M): H 7.644 7.644 7.656 -0.012 RESID 21 (N): N 116.213 116.213 119.722 -3.509 RESID 21 (N): HA 4.453 4.453 4.398 0.055 RESID 21 (N): C 178.249 178.249 177.795 0.454 RESID 21 (N): CA 55.949 55.949 57.037 -1.088 RESID 21 (N): CB 38.097 38.097 38.940 -0.843 RESID 21 (N): H 8.169 8.169 8.329 -0.160 RESID 22 (S): N 117.086 117.086 116.350 0.736 RESID 22 (S): HA 4.152 4.152 4.186 -0.034 RESID 22 (S): C 178.143 178.143 176.374 1.769 RESID 22 (S): CA 62.154 62.154 61.639 0.515 RESID 22 (S): CB 62.709 62.709 62.995 -0.286 RESID 22 (S): H 8.650 8.650 8.426 0.224 RESID 23 (F): N 124.044 124.044 125.407 -1.363 RESID 23 (F): HA 3.868 3.868 4.176 -0.308 RESID 23 (F): C 175.652 175.652 177.104 -1.452 RESID 23 (F): CA 62.118 62.118 61.374 0.744 RESID 23 (F): CB 38.250 38.250 39.019 -0.769 RESID 23 (F): H 8.394 8.394 7.983 0.411 RESID 24 (M): N 117.794 117.794 117.015 0.779 RESID 24 (M): HA 4.177 4.177 3.947 0.230 RESID 24 (M): C 179.797 179.797 178.797 1.000 RESID 24 (M): CA 56.498 56.498 57.295 -0.797 RESID 24 (M): CB 31.903 31.903 31.116 0.787 RESID 24 (M): H 7.781 7.781 8.161 -0.380 RESID 25 (Q): N 119.477 119.477 117.988 1.489 RESID 25 (Q): HA 3.964 3.964 4.073 -0.109 RESID 25 (Q): C 179.870 179.870 178.498 1.372 RESID 25 (Q): CA 58.748 58.748 58.471 0.278 RESID 25 (Q): CB 28.384 28.384 28.278 0.106 RESID 25 (Q): H 8.233 8.233 7.687 0.546 RESID 26 (G): N 107.052 107.052 107.176 -0.124 RESID 26 (G): C 176.387 176.387 176.092 0.295 RESID 26 (G): CA 46.673 46.673 45.770 0.903 RESID 26 (G): H 7.936 7.936 8.160 -0.224 RESID 27 (L): N 122.471 122.471 122.652 -0.181 RESID 27 (L): HA 3.718 3.718 3.991 -0.273 RESID 27 (L): C 178.564 178.564 178.407 0.157 RESID 27 (L): CA 57.193 57.193 56.180 1.013 RESID 27 (L): CB 41.693 41.693 41.478 0.214 RESID 27 (L): H 8.157 8.157 8.292 -0.135 RESID 28 (S): N 109.215 109.215 112.972 -3.757 RESID 28 (S): HA 4.064 4.064 4.285 -0.221 RESID 28 (S): C 174.421 174.421 175.251 -0.830 RESID 28 (S): CA 61.444 61.444 60.267 1.177 RESID 28 (S): CB 63.210 63.210 62.622 0.588 RESID 28 (S): H 7.469 7.469 7.775 -0.306 RESID 29 (S): N 114.308 114.308 115.332 -1.024 RESID 29 (S): HA 4.667 4.667 4.517 0.150 RESID 29 (S): C 173.970 173.970 173.745 0.225 RESID 29 (S): CA 57.914 57.914 58.061 -0.147 RESID 29 (S): CB 64.359 64.359 63.902 0.457 RESID 29 (S): H 7.383 7.383 7.641 -0.258 RESID 30 (M): N 122.604 122.604 122.181 0.423 RESID 30 (M): HA 4.882 4.882 5.055 -0.173 RESID 30 (M): C 174.195 174.195 175.026 -0.831 RESID 30 (M): CA 53.753 53.753 51.522 2.231 RESID 30 (M): CB 32.013 32.013 32.008 0.006 RESID 30 (M): H 7.804 7.804 7.646 0.158 RESID 31 (P): HA 4.666 4.666 4.474 0.192 RESID 31 (P): CA 63.697 63.697 64.657 -0.960 RESID 31 (P): CB 32.953 32.953 32.130 0.823 RESID 32 (G): N 104.648 104.648 106.475 -1.827 RESID 32 (G): C 172.454 172.454 173.723 -1.269 RESID 32 (G): CA 45.421 45.421 46.017 -0.596 RESID 32 (G): H 8.363 8.363 7.877 0.486 RESID 33 (F): N 116.917 116.917 118.977 -2.060 RESID 33 (F): HA 5.287 5.287 4.812 0.475 RESID 33 (F): C 176.387 176.387 175.904 0.483 RESID 33 (F): CA 56.902 56.902 56.621 0.281 RESID 33 (F): CB 42.290 42.290 41.461 0.829 RESID 33 (F): H 8.118 8.118 7.451 0.667 RESID 34 (T): N 113.457 113.457 115.219 -1.762 RESID 34 (T): HA 4.494 4.494 4.634 -0.140 RESID 34 (T): C 175.066 175.066 175.337 -0.271 RESID 34 (T): CA 59.946 59.946 60.025 -0.079 RESID 34 (T): CB 70.967 70.967 70.947 0.020 RESID 34 (T): H 8.727 8.727 8.102 0.625 RESID 35 (A): N 122.737 122.737 122.999 -0.262 RESID 35 (A): HA 4.085 4.085 4.168 -0.083 RESID 35 (A): C 180.755 180.755 179.517 1.238 RESID 35 (A): CA 55.523 55.523 54.568 0.955 RESID 35 (A): CB 18.070 18.070 17.931 0.139 RESID 35 (A): H 8.913 8.913 8.625 0.288 RESID 36 (S): N 113.331 113.331 112.645 0.686 RESID 36 (S): HA 4.244 4.244 4.300 -0.056 RESID 36 (S): C 177.033 177.033 176.641 0.392 RESID 36 (S): CA 61.453 61.453 60.367 1.086 RESID 36 (S): CB 62.529 62.529 63.068 -0.539 RESID 36 (S): H 8.347 8.347 8.091 0.256 RESID 37 (Q): N 122.548 122.548 122.530 0.018 RESID 37 (Q): HA 4.059 4.059 4.252 -0.193 RESID 37 (Q): C 179.149 179.149 178.372 0.777 RESID 37 (Q): CA 58.967 58.967 58.465 0.502 RESID 37 (Q): CB 28.021 28.021 28.788 -0.766 RESID 37 (Q): H 7.500 7.500 7.627 -0.127 RESID 38 (L): N 117.948 117.948 119.862 -1.914 RESID 38 (L): HA 3.892 3.892 3.909 -0.017 RESID 38 (L): C 179.675 179.675 178.534 1.141 RESID 38 (L): CA 57.959 57.959 57.708 0.251 RESID 38 (L): CB 41.493 41.493 41.419 0.074 RESID 38 (L): H 8.217 8.217 8.694 -0.477 RESID 39 (D): N 120.923 120.923 118.938 1.985 RESID 39 (D): HA 4.411 4.411 4.309 0.102 RESID 39 (D): C 179.224 179.224 178.076 1.148 RESID 39 (D): CA 57.606 57.606 58.038 -0.432 RESID 39 (D): CB 41.828 41.828 40.734 1.094 RESID 39 (D): H 8.192 8.192 7.831 0.361 RESID 40 (D): N 123.608 123.608 119.568 4.040 RESID 40 (D): HA 4.217 4.217 4.578 -0.361 RESID 40 (D): C 179.600 179.600 178.484 1.116 RESID 40 (D): CA 58.640 58.640 56.328 2.312 RESID 40 (D): CB 39.312 39.312 41.455 -2.143 RESID 40 (D): H 8.366 8.366 7.627 0.739 RESID 41 (M): N 118.772 118.772 117.175 1.597 RESID 41 (M): HA 3.638 3.638 4.446 -0.808 RESID 41 (M): C 177.693 177.693 178.310 -0.617 RESID 41 (M): CA 60.513 60.513 58.713 1.800 RESID 41 (M): CB 34.320 34.320 32.501 1.819 RESID 41 (M): H 8.423 8.423 8.114 0.309 RESID 42 (S): N 115.040 115.040 116.215 -1.175 RESID 42 (S): HA 4.168 4.168 4.377 -0.209 RESID 42 (S): C 177.483 177.483 176.506 0.977 RESID 42 (S): CA 61.923 61.923 61.264 0.659 RESID 42 (S): CB 63.084 63.084 62.804 0.280 RESID 42 (S): H 8.901 8.901 8.334 0.567 RESID 43 (T): N 118.747 118.747 119.385 -0.638 RESID 43 (T): HA 3.914 3.914 4.040 -0.126 RESID 43 (T): C 177.258 177.258 176.727 0.531 RESID 43 (T): CA 67.017 67.017 67.087 -0.070 RESID 43 (T): CB 69.500 69.500 68.595 0.905 RESID 43 (T): H 8.479 8.479 7.530 0.949 RESID 44 (I): N 121.898 121.898 120.913 0.985 RESID 44 (I): HA 3.703 3.703 3.713 -0.010 RESID 44 (I): C 178.564 178.564 177.376 1.188 RESID 44 (I): CA 64.064 64.064 65.109 -1.044 RESID 44 (I): CB 36.209 36.209 37.565 -1.355 RESID 44 (I): H 7.807 7.807 7.566 0.241 RESID 45 (A): N 124.002 124.002 122.635 1.367 RESID 45 (A): HA 4.042 4.042 3.963 0.079 RESID 45 (A): C 179.404 179.404 179.260 0.144 RESID 45 (A): CA 56.541 56.541 55.342 1.199 RESID 45 (A): CB 18.458 18.458 18.501 -0.043 RESID 45 (A): H 9.145 9.145 8.040 1.105 RESID 46 (Q): N 115.753 115.753 115.325 0.428 RESID 46 (Q): HA 4.023 4.023 4.131 -0.108 RESID 46 (Q): C 179.014 179.014 178.387 0.627 RESID 46 (Q): CA 58.953 58.953 58.247 0.706 RESID 46 (Q): CB 28.400 28.400 28.065 0.335 RESID 46 (Q): H 8.459 8.459 8.239 0.221 RESID 47 (S): N 116.041 116.041 116.938 -0.897 RESID 47 (S): HA 4.258 4.258 4.351 -0.093 RESID 47 (S): C 177.483 177.483 176.049 1.434 RESID 47 (S): CA 62.328 62.328 61.426 0.902 RESID 47 (S): CB 63.154 63.154 63.219 -0.065 RESID 47 (S): H 7.961 7.961 7.458 0.503 RESID 48 (M): N 122.349 122.349 121.269 1.080 RESID 48 (M): HA 4.376 4.376 4.320 0.056 RESID 48 (M): C 177.798 177.798 178.508 -0.710 RESID 48 (M): CA 58.198 58.198 57.515 0.683 RESID 48 (M): CB 32.102 32.102 31.907 0.195 RESID 48 (M): H 8.508 8.508 8.326 0.182 RESID 49 (V): N 122.061 122.061 114.826 7.235 RESID 49 (V): HA 3.442 3.442 3.632 -0.190 RESID 49 (V): C 177.910 177.910 177.265 0.645 RESID 49 (V): CA 67.923 67.923 66.453 1.470 RESID 49 (V): CB 31.759 31.759 30.954 0.805 RESID 49 (V): H 8.541 8.541 7.933 0.608 RESID 50 (Q): N 118.465 118.465 119.940 -1.475 RESID 50 (Q): HA 4.057 4.057 4.076 -0.019 RESID 50 (Q): C 179.449 179.449 178.466 0.983 RESID 50 (Q): CA 59.025 59.025 58.663 0.362 RESID 50 (Q): CB 28.007 28.007 27.984 0.023 RESID 50 (Q): H 8.165 8.165 7.907 0.258 RESID 51 (S): N 117.659 117.659 117.992 -0.333 RESID 51 (S): HA 3.854 3.854 4.224 -0.370 RESID 51 (S): C 176.374 176.374 176.626 -0.252 RESID 51 (S): CA 62.642 62.642 62.357 0.285 RESID 51 (S): CB 63.039 63.039 62.915 0.124 RESID 51 (S): H 8.199 8.199 7.608 0.591 RESID 52 (I): N 122.930 122.930 122.784 0.146 RESID 52 (I): HA 3.380 3.380 3.587 -0.207 RESID 52 (I): C 178.684 178.684 177.825 0.859 RESID 52 (I): CA 66.315 66.315 65.480 0.835 RESID 52 (I): CB 37.548 37.548 37.683 -0.135 RESID 52 (I): H 8.068 8.068 7.844 0.224 RESID 53 (Q): N 118.774 118.774 118.266 0.508 RESID 53 (Q): HA 3.913 3.913 3.948 -0.035 RESID 53 (Q): C 179.014 179.014 178.560 0.454 RESID 53 (Q): CA 59.168 59.168 59.177 -0.009 RESID 53 (Q): CB 28.017 28.017 28.513 -0.496 RESID 53 (Q): H 8.459 8.459 8.341 0.118 RESID 54 (S): N 115.452 115.452 116.436 -0.984 RESID 54 (S): HA 4.294 4.294 4.207 0.087 RESID 54 (S): C 176.822 176.822 176.412 0.410 RESID 54 (S): CA 61.276 61.276 61.528 -0.252 RESID 54 (S): CB 62.873 62.873 62.907 -0.034 RESID 54 (S): H 8.330 8.330 7.859 0.471 RESID 55 (L): N 121.066 121.066 121.483 -0.417 RESID 55 (L): HA 3.981 3.981 3.961 0.020 RESID 55 (L): C 179.434 179.434 178.506 0.928 RESID 55 (L): CA 57.976 57.976 57.991 -0.015 RESID 55 (L): CB 42.606 42.606 41.495 1.111 RESID 55 (L): H 8.211 8.211 8.274 -0.063 RESID 56 (A): N 122.497 122.497 121.461 1.036 RESID 56 (A): HA 4.149 4.149 3.998 0.151 RESID 56 (A): C 180.530 180.530 179.487 1.043 RESID 56 (A): CA 55.069 55.069 54.734 0.335 RESID 56 (A): CB 17.962 17.962 18.135 -0.173 RESID 56 (A): H 8.902 8.902 7.855 1.047 RESID 57 (A): N 122.922 122.922 120.536 2.386 RESID 57 (A): HA 4.157 4.157 4.091 0.066 RESID 57 (A): C 179.344 179.344 179.600 -0.256 RESID 57 (A): CA 54.998 54.998 54.316 0.683 RESID 57 (A): CB 18.029 18.029 18.630 -0.601 RESID 57 (A): H 8.140 8.140 7.807 0.333 RESID 58 (Q): N 113.359 113.359 116.063 -2.704 RESID 58 (Q): HA 4.362 4.362 4.333 0.029 RESID 58 (Q): C 176.612 176.612 175.964 0.648 RESID 58 (Q): CA 55.598 55.598 55.427 0.171 RESID 58 (Q): CB 31.075 31.075 29.250 1.825 RESID 58 (Q): H 7.415 7.415 7.854 -0.439 RESID 59 (G): N 109.012 109.012 106.709 2.303 RESID 59 (G): C 174.856 174.856 174.794 0.062 RESID 59 (G): CA 46.761 46.761 45.563 1.198 RESID 59 (G): H 7.979 7.979 7.336 0.643 RESID 60 (R): N 115.906 115.906 118.351 -2.445 RESID 60 (R): HA 4.602 4.602 4.478 0.124 RESID 60 (R): C 175.847 175.847 175.520 0.327 RESID 60 (R): CA 55.808 55.808 54.585 1.223 RESID 60 (R): CB 32.406 32.406 30.377 2.029 RESID 60 (R): H 8.126 8.126 8.329 -0.203 RESID 61 (T): N 107.985 107.985 113.502 -5.517 RESID 61 (T): HA 4.125 4.125 4.365 -0.240 RESID 61 (T): C 173.654 173.654 174.150 -0.496 RESID 61 (T): CA 62.194 62.194 62.703 -0.509 RESID 61 (T): CB 69.512 69.512 69.195 0.316 RESID 61 (T): H 7.663 7.663 7.902 -0.239 RESID 62 (S): N 113.733 113.733 121.172 -7.439 RESID 62 (S): HA 4.973 4.973 4.971 0.002 RESID 62 (S): C 173.207 173.207 173.335 -0.128 RESID 62 (S): CA 56.343 56.343 55.080 1.263 RESID 62 (S): CB 63.992 63.992 64.763 -0.770 RESID 62 (S): H 7.057 7.057 8.284 -1.227 RESID 63 (P): HA 4.702 4.702 4.593 0.109 RESID 63 (P): CA 66.300 66.300 65.745 0.555 RESID 63 (P): CB 32.236 32.236 32.326 -0.090 RESID 64 (N): N 114.886 114.886 117.563 -2.677 RESID 64 (N): HA 4.402 4.402 4.457 -0.055 RESID 64 (N): CA 56.251 56.251 56.397 -0.146 RESID 64 (N): CB 38.037 38.037 37.921 0.116 RESID 64 (N): H 8.642 8.642 8.560 0.082 RESID 65 (K): N 119.774 119.774 120.885 -1.111 RESID 65 (K): HA 3.806 3.806 4.037 -0.231 RESID 65 (K): C 178.999 178.999 178.629 0.370 RESID 65 (K): CA 60.878 60.878 59.086 1.792 RESID 65 (K): CB 33.237 33.237 32.140 1.097 RESID 65 (K): H 7.882 7.882 8.189 -0.307 RESID 66 (L): N 117.686 117.686 118.691 -1.005 RESID 66 (L): HA 4.022 4.022 4.069 -0.047 RESID 66 (L): C 178.928 178.928 178.335 0.593 RESID 66 (L): CA 57.917 57.917 57.497 0.420 RESID 66 (L): CB 41.533 41.533 42.095 -0.562 RESID 66 (L): H 8.666 8.666 7.952 0.714 RESID 67 (Q): N 124.469 124.469 119.848 4.621 RESID 67 (Q): HA 3.292 3.292 3.432 -0.140 RESID 67 (Q): C 178.789 178.789 177.868 0.921 RESID 67 (Q): CA 59.891 59.891 58.726 1.165 RESID 67 (Q): CB 28.159 28.159 28.132 0.027 RESID 67 (Q): H 8.997 8.997 8.083 0.914 RESID 68 (A): N 121.986 121.986 121.488 0.498 RESID 68 (A): HA 3.810 3.810 4.032 -0.222 RESID 68 (A): C 180.320 180.320 179.776 0.544 RESID 68 (A): CA 55.503 55.503 54.910 0.593 RESID 68 (A): CB 18.212 18.212 18.114 0.098 RESID 68 (A): H 7.427 7.427 8.624 -1.197 RESID 69 (L): N 118.881 118.881 118.541 0.340 RESID 69 (L): HA 4.052 4.052 4.053 -0.001 RESID 69 (L): C 178.864 178.864 178.514 0.350 RESID 69 (L): CA 57.747 57.747 56.919 0.828 RESID 69 (L): CB 41.894 41.894 41.616 0.278 RESID 69 (L): H 8.143 8.143 7.478 0.665 RESID 70 (N): N 119.848 119.848 119.454 0.394 RESID 70 (N): HA 4.391 4.391 4.406 -0.015 RESID 70 (N): C 177.483 177.483 177.615 -0.132 RESID 70 (N): CA 57.784 57.784 56.760 1.024 RESID 70 (N): CB 39.472 39.472 38.744 0.728 RESID 70 (N): H 8.456 8.456 8.008 0.448 RESID 71 (M): N 118.843 118.843 117.823 1.020 RESID 71 (M): HA 4.769 4.769 4.286 0.483 RESID 71 (M): C 178.279 178.279 178.395 -0.116 RESID 71 (M): CA 56.415 56.415 56.739 -0.324 RESID 71 (M): CB 29.788 29.788 31.081 -1.293 RESID 71 (M): H 7.757 7.757 8.662 -0.905 RESID 72 (A): N 126.265 126.265 124.286 1.979 RESID 72 (A): HA 4.242 4.242 4.145 0.097 RESID 72 (A): C 179.059 179.059 179.577 -0.518 RESID 72 (A): CA 55.126 55.126 55.024 0.102 RESID 72 (A): CB 18.923 18.923 18.115 0.808 RESID 72 (A): H 8.559 8.559 7.859 0.700 RESID 73 (F): N 118.887 118.887 119.723 -0.836 RESID 73 (F): HA 4.063 4.063 4.088 -0.025 RESID 73 (F): C 177.258 177.258 176.507 0.751 RESID 73 (F): CA 61.072 61.072 60.868 0.204 RESID 73 (F): CB 39.305 39.305 39.206 0.099 RESID 73 (F): H 8.337 8.337 8.250 0.087 RESID 74 (A): N 122.360 122.360 120.547 1.813 RESID 74 (A): HA 3.231 3.231 3.709 -0.478 RESID 74 (A): C 179.374 179.374 179.563 -0.189 RESID 74 (A): CA 55.816 55.816 55.080 0.736 RESID 74 (A): CB 18.881 18.881 18.421 0.460 RESID 74 (A): H 8.540 8.540 8.126 0.414 RESID 75 (S): N 112.265 112.265 113.836 -1.571 RESID 75 (S): HA 3.858 3.858 4.280 -0.422 RESID 75 (S): CA 62.251 62.251 61.647 0.605 RESID 75 (S): CB 62.874 62.874 62.834 0.040 RESID 75 (S): H 8.859 8.859 8.344 0.515 RESID 76 (S): N 118.859 118.859 120.174 -1.315 RESID 76 (S): HA 3.964 3.964 4.408 -0.444 RESID 76 (S): CA 63.066 63.066 61.739 1.327 RESID 76 (S): CB 63.377 63.377 62.877 0.500 RESID 76 (S): H 8.065 8.065 8.070 -0.005 RESID 77 (M): N 120.030 120.030 119.846 0.184 RESID 77 (M): HA 4.234 4.234 4.027 0.207 RESID 77 (M): C 178.354 178.354 178.384 -0.030 RESID 77 (M): CA 57.167 57.167 56.505 0.662 RESID 77 (M): CB 32.728 32.728 30.798 1.930 RESID 77 (M): H 7.397 7.397 8.008 -0.611 RESID 78 (A): N 119.880 119.880 122.003 -2.123 RESID 78 (A): HA 3.903 3.903 4.174 -0.271 RESID 78 (A): C 178.354 178.354 179.499 -1.145 RESID 78 (A): CA 55.140 55.140 55.209 -0.069 RESID 78 (A): CB 19.101 19.101 18.149 0.952 RESID 78 (A): H 7.908 7.908 7.641 0.267 RESID 79 (E): N 117.907 117.907 120.237 -2.330 RESID 79 (E): HA 3.939 3.939 3.724 0.215 RESID 79 (E): C 178.894 178.894 178.974 -0.080 RESID 79 (E): CA 59.700 59.700 59.405 0.295 RESID 79 (E): CB 29.647 29.647 29.513 0.134 RESID 79 (E): H 8.576 8.576 8.132 0.444 RESID 80 (I): N 121.918 121.918 119.194 2.724 RESID 80 (I): HA 3.602 3.602 3.691 -0.089 RESID 80 (I): C 179.014 179.014 178.272 0.742 RESID 80 (I): CA 65.131 65.131 64.645 0.486 RESID 80 (I): CB 37.625 37.625 37.659 -0.034 RESID 80 (I): H 8.065 8.065 8.417 -0.352 RESID 81 (A): N 120.266 120.266 122.948 -2.682 RESID 81 (A): HA 4.148 4.148 4.239 -0.092 RESID 81 (A): C 177.258 177.258 178.960 -1.702 RESID 81 (A): CA 55.140 55.140 55.101 0.039 RESID 81 (A): CB 19.155 19.155 18.680 0.475 RESID 81 (A): H 8.169 8.169 7.783 0.386 RESID 82 (A): N 114.813 114.813 118.258 -3.445 RESID 82 (A): HA 4.051 4.051 4.215 -0.164 RESID 82 (A): C 177.693 177.693 178.813 -1.120 RESID 82 (A): CA 53.767 53.767 53.944 -0.177 RESID 82 (A): CB 20.999 20.999 18.407 2.592 RESID 82 (A): H 8.019 8.019 8.506 -0.487 RESID 83 (S): N 110.140 110.140 113.851 -3.711 RESID 83 (S): HA 4.415 4.415 4.458 -0.043 RESID 83 (S): C 174.856 174.856 175.496 -0.640 RESID 83 (S): CA 59.772 59.772 59.194 0.578 RESID 83 (S): CB 64.952 64.952 64.129 0.823 RESID 83 (S): H 7.823 7.823 7.838 -0.015 RESID 84 (E): N 120.696 120.696 120.225 0.471 RESID 84 (E): HA 4.501 4.501 4.476 0.025 RESID 84 (E): C 176.597 176.597 175.879 0.718 RESID 84 (E): CA 56.596 56.596 55.376 1.220 RESID 84 (E): CB 28.537 28.537 31.444 -2.907 RESID 84 (E): H 7.666 7.666 7.949 -0.283 RESID 85 (E): N 124.951 124.951 118.329 6.622 RESID 85 (E): HA 4.262 4.262 4.192 0.070 RESID 85 (E): C 177.258 177.258 176.662 0.596 RESID 85 (E): CA 56.845 56.845 56.199 0.646 RESID 85 (E): CB 30.803 30.803 30.651 0.152 RESID 85 (E): H 8.735 8.735 8.541 0.194 RESID 86 (G): N 110.356 110.356 106.333 4.023 RESID 86 (G): C 174.856 174.856 172.978 1.878 RESID 86 (G): CA 44.390 44.390 44.626 -0.236 RESID 86 (G): H 8.609 8.609 7.981 0.628 RESID 87 (G): N 107.569 107.569 107.634 -0.065 RESID 87 (G): C 174.436 174.436 173.923 0.513 RESID 87 (G): CA 44.260 44.260 44.505 -0.245 RESID 87 (G): H 7.931 7.931 7.908 0.023 RESID 88 (G): N 109.889 109.889 107.292 2.597 RESID 88 (G): C 173.325 173.325 172.630 0.695 RESID 88 (G): CA 45.166 45.166 44.877 0.289 RESID 88 (G): H 8.650 8.650 7.224 1.426 RESID 89 (S): N 114.731 114.731 114.648 0.083 RESID 89 (S): HA 4.411 4.411 4.602 -0.191 RESID 89 (S): C 175.066 175.066 176.300 -1.234 RESID 89 (S): CA 57.363 57.363 57.709 -0.346 RESID 89 (S): CB 62.483 62.483 64.227 -1.744 RESID 89 (S): H 8.640 8.640 7.994 0.646 RESID 90 (L): N 123.210 123.210 124.192 -0.982 RESID 90 (L): HA 3.975 3.975 4.039 -0.064 RESID 90 (L): C 179.434 179.434 178.421 1.013 RESID 90 (L): CA 58.343 58.343 58.458 -0.115 RESID 90 (L): CB 41.364 41.364 41.452 -0.088 RESID 90 (L): H 8.976 8.976 8.649 0.327 RESID 91 (S): N 115.789 115.789 113.037 2.752 RESID 91 (S): HA 4.149 4.149 4.254 -0.105 RESID 91 (S): C 177.325 177.325 176.393 0.932 RESID 91 (S): CA 61.794 61.794 61.516 0.278 RESID 91 (S): CB 62.276 62.276 62.469 -0.193 RESID 91 (S): H 8.612 8.612 8.338 0.274 RESID 92 (T): N 122.677 122.677 118.778 3.899 RESID 92 (T): HA 3.919 3.919 4.072 -0.153 RESID 92 (T): C 176.162 176.162 176.608 -0.446 RESID 92 (T): CA 66.719 66.719 65.844 0.875 RESID 92 (T): CB 68.236 68.236 68.269 -0.033 RESID 92 (T): H 7.871 7.871 8.014 -0.143 RESID 93 (K): N 119.820 119.820 121.321 -1.501 RESID 93 (K): HA 3.569 3.569 3.928 -0.359 RESID 93 (K): CA 60.652 60.652 59.557 1.095 RESID 93 (K): CB 33.728 33.728 31.825 1.903 RESID 93 (K): H 8.263 8.263 7.567 0.696 RESID 94 (T): N 113.759 113.759 117.649 -3.890 RESID 94 (T): HA 3.692 3.692 4.021 -0.329 RESID 94 (T): C 177.033 177.033 176.574 0.459 RESID 94 (T): CA 68.122 68.122 67.251 0.871 RESID 94 (T): CB 68.342 68.342 68.598 -0.256 RESID 94 (T): H 8.448 8.448 7.724 0.724 RESID 95 (S): N 117.547 117.547 118.031 -0.484 RESID 95 (S): HA 4.262 4.262 4.201 0.061 RESID 95 (S): C 177.828 177.828 176.906 0.922 RESID 95 (S): CA 61.758 61.758 61.538 0.220 RESID 95 (S): CB 62.667 62.667 63.016 -0.349 RESID 95 (S): H 8.173 8.173 7.888 0.285 RESID 96 (S): N 121.366 121.366 119.077 2.289 RESID 96 (S): HA 4.035 4.035 4.263 -0.228 RESID 96 (S): CA 62.467 62.467 62.447 0.020 RESID 96 (S): CB 61.755 61.755 63.141 -1.386 RESID 96 (S): H 8.830 8.830 7.659 1.171 RESID 97 (I): N 121.943 121.943 122.011 -0.068 RESID 97 (I): HA 3.809 3.809 3.908 -0.099 RESID 97 (I): C 177.693 177.693 177.883 -0.190 RESID 97 (I): CA 66.042 66.042 65.517 0.525 RESID 97 (I): CB 37.536 37.536 37.951 -0.415 RESID 97 (I): H 8.380 8.380 8.179 0.201 RESID 98 (A): N 122.507 122.507 122.522 -0.015 RESID 98 (A): HA 4.040 4.040 4.050 -0.010 RESID 98 (A): C 180.740 180.740 179.567 1.173 RESID 98 (A): CA 56.388 56.388 55.555 0.833 RESID 98 (A): CB 18.154 18.154 18.027 0.126 RESID 98 (A): H 8.624 8.624 8.263 0.361 RESID 99 (S): N 115.850 115.850 114.395 1.455 RESID 99 (S): HA 4.325 4.325 4.181 0.144 RESID 99 (S): C 177.168 177.168 176.573 0.595 RESID 99 (S): CA 61.867 61.867 61.221 0.646 RESID 99 (S): CB 63.200 63.200 63.037 0.163 RESID 99 (S): H 8.667 8.667 8.161 0.506 RESID 100 (A): N 124.410 124.410 123.745 0.665 RESID 100 (A): HA 4.142 4.142 4.046 0.096 RESID 100 (A): CA 55.388 55.388 54.897 0.491 RESID 100 (A): CB 18.627 18.627 18.346 0.281 RESID 100 (A): H 8.744 8.744 7.696 1.048 RESID 101 (M): N 119.346 119.346 118.357 0.989 RESID 101 (M): HA 4.368 4.368 4.249 0.119 RESID 101 (M): CA 59.163 59.163 57.685 1.478 RESID 101 (M): CB 33.233 33.233 31.953 1.280 RESID 101 (M): H 9.152 9.152 8.837 0.315 RESID 102 (S): N 117.124 117.124 115.351 1.773 RESID 102 (S): HA 4.382 4.382 4.379 0.003 RESID 102 (S): CA 63.424 63.424 62.242 1.182 RESID 102 (S): CB 62.639 62.639 62.930 -0.291 RESID 102 (S): H 8.766 8.766 8.200 0.566 RESID 103 (N): N 118.601 118.601 119.681 -1.080 RESID 103 (N): HA 4.466 4.466 4.502 -0.036 RESID 103 (N): CA 56.639 56.639 55.920 0.719 RESID 103 (N): CB 38.307 38.307 38.617 -0.310 RESID 103 (N): H 8.298 8.298 7.757 0.541 RESID 104 (A): N 122.821 122.821 121.746 1.075 RESID 104 (A): HA 4.239 4.239 3.925 0.314 RESID 104 (A): C 181.701 181.701 179.660 2.041 RESID 104 (A): CA 55.272 55.272 54.325 0.947 RESID 104 (A): CB 18.174 18.174 17.637 0.537 RESID 104 (A): H 7.969 7.969 7.696 0.273 RESID 105 (F): N 119.585 119.585 116.958 2.627 RESID 105 (F): HA 4.208 4.208 4.444 -0.236 RESID 105 (F): C 179.224 179.224 178.035 1.189 RESID 105 (F): CA 64.122 64.122 61.583 2.539 RESID 105 (F): CB 39.567 39.567 38.938 0.629 RESID 105 (F): H 8.647 8.647 7.731 0.916 RESID 106 (L): N 121.925 121.925 116.011 5.914 RESID 106 (L): HA 3.699 3.699 4.067 -0.368 RESID 106 (L): C 179.074 179.074 178.615 0.459 RESID 106 (L): CA 59.055 59.055 56.960 2.095 RESID 106 (L): CB 41.462 41.462 41.068 0.394 RESID 106 (L): H 8.450 8.450 7.523 0.927 RESID 107 (Q): N 115.214 115.214 117.746 -2.532 RESID 107 (Q): HA 4.102 4.102 4.335 -0.233 RESID 107 (Q): C 176.822 176.822 177.314 -0.492 RESID 107 (Q): CA 57.586 57.586 57.735 -0.149 RESID 107 (Q): CB 29.279 29.279 29.059 0.220 RESID 107 (Q): H 8.444 8.444 7.498 0.946 RESID 108 (T): N 109.014 109.014 112.785 -3.771 RESID 108 (T): HA 4.369 4.369 4.402 -0.033 RESID 108 (T): C 175.952 175.952 176.182 -0.230 RESID 108 (T): CA 63.658 63.658 63.459 0.199 RESID 108 (T): CB 70.179 70.179 69.320 0.859 RESID 108 (T): H 7.631 7.631 7.764 -0.133 RESID 109 (T): N 110.844 110.844 112.466 -1.622 RESID 109 (T): HA 4.477 4.477 4.285 0.192 RESID 109 (T): C 176.162 176.162 176.089 0.073 RESID 109 (T): CA 61.728 61.728 62.960 -1.232 RESID 109 (T): CB 70.659 70.659 70.280 0.379 RESID 109 (T): H 8.623 8.623 7.766 0.857 RESID 110 (G): N 109.549 109.549 109.844 -0.295 RESID 110 (G): C 172.889 172.889 173.277 -0.388 RESID 110 (G): CA 45.543 45.543 44.860 0.683 RESID 110 (G): H 8.113 8.113 8.343 -0.230 RESID 111 (V): N 118.903 118.903 118.689 0.214 RESID 111 (V): HA 4.256 4.256 4.437 -0.181 RESID 111 (V): C 174.421 174.421 173.980 0.441 RESID 111 (V): CA 60.761 60.761 60.235 0.526 RESID 111 (V): CB 35.510 35.510 34.109 1.401 RESID 111 (V): H 7.724 7.724 7.551 0.173 RESID 112 (V): N 124.398 124.398 124.891 -0.493 RESID 112 (V): HA 3.233 3.233 3.949 -0.716 RESID 112 (V): C 174.646 174.646 175.706 -1.060 RESID 112 (V): CA 63.735 63.735 61.313 2.421 RESID 112 (V): CB 32.806 32.806 32.277 0.529 RESID 112 (V): H 8.627 8.627 8.398 0.229 RESID 113 (N): HA 4.569 4.569 4.347 0.222 RESID 113 (N): CA 51.207 51.207 54.615 -3.408 RESID 113 (N): CB 38.381 38.381 38.681 -0.300 RESID 114 (Q): N 125.364 125.364 114.484 10.880 RESID 114 (Q): HA 3.940 3.940 4.091 -0.151 RESID 114 (Q): C 174.811 174.811 173.966 0.845 RESID 114 (Q): CA 59.636 59.636 58.647 0.989 RESID 114 (Q): CB 26.092 26.092 26.499 -0.407 RESID 114 (Q): H 8.731 8.731 7.960 0.771 RESID 115 (P): HA 4.268 4.268 4.319 -0.050 RESID 115 (P): CA 66.661 66.661 65.512 1.149 RESID 115 (P): CB 31.197 31.197 31.474 -0.277 RESID 116 (F): N 118.102 118.102 118.813 -0.711 RESID 116 (F): HA 4.261 4.261 4.221 0.040 RESID 116 (F): C 176.597 176.597 177.371 -0.774 RESID 116 (F): CA 61.290 61.290 61.837 -0.547 RESID 116 (F): CB 39.580 39.580 39.323 0.257 RESID 116 (F): H 7.712 7.712 8.151 -0.439 RESID 117 (I): N 118.950 118.950 118.153 0.797 RESID 117 (I): HA 3.654 3.654 3.848 -0.194 RESID 117 (I): C 178.789 178.789 178.170 0.619 RESID 117 (I): CA 64.640 64.640 63.530 1.110 RESID 117 (I): CB 36.514 36.514 36.569 -0.055 RESID 117 (I): H 7.747 7.747 7.971 -0.224 RESID 118 (N): N 119.204 119.204 118.997 0.207 RESID 118 (N): HA 4.367 4.367 4.489 -0.122 RESID 118 (N): C 177.033 177.033 178.198 -1.165 RESID 118 (N): CA 55.781 55.781 55.992 -0.211 RESID 118 (N): CB 37.485 37.485 37.998 -0.513 RESID 118 (N): H 8.847 8.847 7.672 1.175 RESID 119 (E): N 120.684 120.684 119.564 1.120 RESID 119 (E): HA 3.965 3.965 4.086 -0.121 RESID 119 (E): C 178.564 178.564 178.370 0.194 RESID 119 (E): CA 59.114 59.114 58.267 0.847 RESID 119 (E): CB 28.518 28.518 29.012 -0.495 RESID 119 (E): H 8.081 8.081 7.806 0.275 RESID 120 (I): N 118.037 118.037 119.327 -1.290 RESID 120 (I): HA 3.572 3.572 3.755 -0.183 RESID 120 (I): C 178.279 178.279 178.271 0.008 RESID 120 (I): CA 63.098 63.098 63.791 -0.693 RESID 120 (I): CB 35.252 35.252 36.596 -1.344 RESID 120 (I): H 7.948 7.948 7.863 0.085 RESID 121 (T): N 113.671 113.671 112.152 1.519 RESID 121 (T): HA 3.804 3.804 4.060 -0.256 RESID 121 (T): C 177.258 177.258 176.692 0.566 RESID 121 (T): CA 66.771 66.771 65.830 0.941 RESID 121 (T): CB 68.293 68.293 68.249 0.045 RESID 121 (T): H 8.345 8.345 7.720 0.625 RESID 122 (Q): N 121.849 121.849 120.174 1.675 RESID 122 (Q): HA 3.999 3.999 4.069 -0.070 RESID 122 (Q): C 179.014 179.014 177.274 1.740 RESID 122 (Q): CA 58.766 58.766 58.163 0.603 RESID 122 (Q): CB 28.432 28.432 28.271 0.161 RESID 122 (Q): H 7.589 7.589 7.382 0.207 RESID 123 (L): N 120.855 120.855 118.222 2.633 RESID 123 (L): HA 3.418 3.418 3.755 -0.337 RESID 123 (L): C 178.354 178.354 178.727 -0.373 RESID 123 (L): CA 57.816 57.816 57.453 0.363 RESID 123 (L): CB 40.851 40.851 41.957 -1.106 RESID 123 (L): H 8.081 8.081 7.452 0.629 RESID 124 (V): N 115.864 115.864 116.738 -0.874 RESID 124 (V): HA 3.350 3.350 3.858 -0.508 RESID 124 (V): C 177.453 177.453 178.051 -0.598 RESID 124 (V): CA 67.473 67.473 66.049 1.424 RESID 124 (V): CB 31.606 31.606 31.480 0.126 RESID 124 (V): H 7.574 7.574 7.579 -0.005 RESID 125 (S): N 110.334 110.334 112.886 -2.552 RESID 125 (S): HA 4.054 4.054 4.456 -0.402 RESID 125 (S): C 175.937 175.937 174.326 1.611 RESID 125 (S): CA 61.763 61.763 59.084 2.679 RESID 125 (S): CB 62.864 62.864 62.259 0.605 RESID 125 (S): H 6.950 6.950 7.456 -0.506 RESID 126 (M): N 121.750 121.750 117.012 4.738 RESID 126 (M): HA 3.951 3.951 4.517 -0.566 RESID 126 (M): C 179.254 179.254 177.497 1.757 RESID 126 (M): CA 59.246 59.246 57.782 1.464 RESID 126 (M): CB 33.265 33.265 33.128 0.137 RESID 126 (M): H 8.113 8.113 7.392 0.721 RESID 127 (F): N 118.909 118.909 119.135 -0.226 RESID 127 (F): HA 4.643 4.643 4.296 0.347 RESID 127 (F): C 178.128 178.128 177.280 0.848 RESID 127 (F): CA 56.759 56.759 60.296 -3.537 RESID 127 (F): CB 37.061 37.061 37.684 -0.623 RESID 127 (F): H 8.791 8.791 7.562 1.229 RESID 128 (A): N 122.620 122.620 121.425 1.195 RESID 128 (A): HA 4.176 4.176 4.172 0.004 RESID 128 (A): C 178.789 178.789 178.732 0.057 RESID 128 (A): CA 54.665 54.665 54.506 0.159 RESID 128 (A): CB 19.165 19.165 18.526 0.640 RESID 128 (A): H 8.235 8.235 7.963 0.272 RESID 129 (Q): N 116.507 116.507 116.627 -0.120 RESID 129 (Q): HA 4.225 4.225 4.267 -0.042 RESID 129 (Q): C 177.258 177.258 178.001 -0.743 RESID 129 (Q): CA 57.018 57.018 57.344 -0.326 RESID 129 (Q): CB 29.125 29.125 28.724 0.401 RESID 129 (Q): H 7.715 7.715 7.682 0.033 RESID 130 (A): N 122.020 122.020 121.596 0.424 RESID 130 (A): HA 4.220 4.220 4.207 0.013 RESID 130 (A): C 178.564 178.564 178.770 -0.206 RESID 130 (A): CA 53.806 53.806 53.353 0.453 RESID 130 (A): CB 18.960 18.960 18.967 -0.007 RESID 130 (A): H 7.775 7.775 7.333 0.442 RESID 131 (G): N 106.006 106.006 106.293 -0.287 RESID 131 (G): C 173.970 173.970 175.114 -1.144 RESID 131 (G): CA 46.113 46.113 46.094 0.018 RESID 131 (G): H 8.110 8.110 7.922 0.188 RESID 132 (M): N 118.637 118.637 115.763 2.874 RESID 132 (M): HA 4.401 4.401 4.503 -0.102 RESID 132 (M): C 175.952 175.952 175.944 0.008 RESID 132 (M): CA 56.375 56.375 55.003 1.372 RESID 132 (M): CB 32.939 32.939 30.657 2.282 RESID 132 (M): H 7.945 7.945 8.142 -0.197 RESID 133 (N): N 117.955 117.955 117.645 0.310 RESID 133 (N): HA 4.771 4.771 4.561 0.210 RESID 133 (N): C 174.646 174.646 175.683 -1.037 RESID 133 (N): CA 53.488 53.488 54.545 -1.057 RESID 133 (N): CB 39.376 39.376 37.936 1.440 RESID 133 (N): H 8.283 8.283 7.913 0.370 RESID 134 (D): N 120.891 120.891 119.898 0.993 RESID 134 (D): HA 4.619 4.619 4.703 -0.084 RESID 134 (D): C 176.162 176.162 176.372 -0.210 RESID 134 (D): CA 54.401 54.401 54.006 0.395 RESID 134 (D): CB 41.173 41.173 42.491 -1.318 RESID 134 (D): H 8.192 8.192 8.109 0.083 RESID 135 (V): N 119.737 119.737 117.732 2.005 RESID 135 (V): HA 4.180 4.180 3.740 0.440 RESID 135 (V): C 176.162 176.162 175.742 0.420 RESID 135 (V): CA 62.146 62.146 62.595 -0.449 RESID 135 (V): CB 32.730 32.730 30.206 2.525 RESID 135 (V): H 8.056 8.056 7.477 0.579 RESID 136 (S): N 119.689 119.689 122.103 -2.414 RESID 136 (S): HA 4.427 4.427 4.422 0.005 RESID 136 (S): C 173.325 173.325 174.507 -1.182 RESID 136 (S): CA 58.351 58.351 58.638 -0.287 RESID 136 (S): CB 64.031 64.031 61.943 2.088 RESID 136 (S): H 8.355 8.355 8.567 -0.212 N HA C CA CB H RESID 4 (N): -1.984 0.367 ----- -1.711 0.537 -0.340 RESID 5 (S): 0.483 -0.093 ----- 1.663 1.962 0.109 RESID 6 (H): -1.744 -0.119 ----- 0.201 -1.494 1.127 RESID 7 (T): -0.673 -0.333 0.195 1.165 -0.439 -0.049 RESID 8 (T): -0.297 0.039 0.332 0.745 -7.024 0.383 RESID 9 (P): ----- -0.444 ----- -0.063 0.403 ----- RESID 10 (W): -3.065 -0.453 0.214 -0.222 -1.505 -0.016 RESID 11 (T): -2.779 -0.337 0.074 1.746 1.100 -0.410 RESID 12 (N): -2.727 -0.375 -0.322 0.976 0.004 -0.308 RESID 13 (P): ----- -0.164 ----- -0.410 0.112 ----- RESID 14 (G): 0.359 ----- -0.607 0.164 ----- 0.230 RESID 15 (L): 0.522 -0.055 -0.341 0.925 0.607 -0.648 RESID 16 (A): -0.027 -0.333 -0.756 1.101 0.444 -0.392 RESID 17 (E): -0.612 -0.094 -0.615 0.233 -0.636 -0.305 RESID 18 (N): -1.663 0.004 0.719 -0.418 -0.391 0.375 RESID 19 (F): 2.268 -0.063 -0.921 -0.594 0.680 0.561 RESID 20 (M): 2.974 -0.759 1.133 1.536 1.886 -0.012 RESID 21 (N): -3.509 0.055 0.454 -1.088 -0.843 -0.160 RESID 22 (S): 0.736 -0.034 1.769 0.515 -0.286 0.224 RESID 23 (F): -1.363 -0.308 -1.452 0.744 -0.769 0.411 RESID 24 (M): 0.779 0.230 1.000 -0.797 0.787 -0.380 RESID 25 (Q): 1.489 -0.109 1.372 0.278 0.106 0.546 RESID 26 (G): -0.124 ----- 0.295 0.903 ----- -0.224 RESID 27 (L): -0.181 -0.273 0.157 1.013 0.214 -0.135 RESID 28 (S): -3.757 -0.221 -0.830 1.177 0.588 -0.306 RESID 29 (S): -1.024 0.150 0.225 -0.147 0.457 -0.258 RESID 30 (M): 0.423 -0.173 -0.831 2.231 0.006 0.158 RESID 31 (P): ----- 0.192 ----- -0.960 0.823 ----- RESID 32 (G): -1.827 ----- -1.269 -0.596 ----- 0.486 RESID 33 (F): -2.060 0.475 0.483 0.281 0.829 0.667 RESID 34 (T): -1.762 -0.140 -0.271 -0.079 0.020 0.625 RESID 35 (A): -0.262 -0.083 1.238 0.955 0.139 0.288 RESID 36 (S): 0.686 -0.056 0.392 1.086 -0.539 0.256 RESID 37 (Q): 0.018 -0.193 0.777 0.502 -0.766 -0.127 RESID 38 (L): -1.914 -0.017 1.141 0.251 0.074 -0.477 RESID 39 (D): 1.985 0.102 1.148 -0.432 1.094 0.361 RESID 40 (D): 4.040 -0.361 1.116 2.312 -2.143 0.739 RESID 41 (M): 1.597 -0.808 -0.617 1.800 1.819 0.309 RESID 42 (S): -1.175 -0.209 0.977 0.659 0.280 0.567 RESID 43 (T): -0.638 -0.126 0.531 -0.070 0.905 0.949 RESID 44 (I): 0.985 -0.010 1.188 -1.044 -1.355 0.241 RESID 45 (A): 1.367 0.079 0.144 1.199 -0.043 1.105 RESID 46 (Q): 0.428 -0.108 0.627 0.706 0.335 0.221 RESID 47 (S): -0.897 -0.093 1.434 0.902 -0.065 0.503 RESID 48 (M): 1.080 0.056 -0.710 0.683 0.195 0.182 RESID 49 (V): 7.235 -0.190 0.645 1.470 0.805 0.608 RESID 50 (Q): -1.475 -0.019 0.983 0.362 0.023 0.258 RESID 51 (S): -0.333 -0.370 -0.252 0.285 0.124 0.591 RESID 52 (I): 0.146 -0.207 0.859 0.835 -0.135 0.224 RESID 53 (Q): 0.508 -0.035 0.454 -0.009 -0.496 0.118 RESID 54 (S): -0.984 0.087 0.410 -0.252 -0.034 0.471 RESID 55 (L): -0.417 0.020 0.928 -0.015 1.111 -0.063 RESID 56 (A): 1.036 0.151 1.043 0.335 -0.173 1.047 RESID 57 (A): 2.386 0.066 -0.256 0.683 -0.601 0.333 RESID 58 (Q): -2.704 0.029 0.648 0.171 1.825 -0.439 RESID 59 (G): 2.303 ----- 0.062 1.198 ----- 0.643 RESID 60 (R): -2.445 0.124 0.327 1.223 2.029 -0.203 RESID 61 (T): -5.517 -0.240 -0.496 -0.509 0.316 -0.239 RESID 62 (S): -7.439 0.002 -0.128 1.263 -0.770 -1.227 RESID 63 (P): ----- 0.109 ----- 0.555 -0.090 ----- RESID 64 (N): -2.677 -0.055 ----- -0.146 0.116 0.082 RESID 65 (K): -1.111 -0.231 0.370 1.792 1.097 -0.307 RESID 66 (L): -1.005 -0.047 0.593 0.420 -0.562 0.714 RESID 67 (Q): 4.621 -0.140 0.921 1.165 0.027 0.914 RESID 68 (A): 0.498 -0.222 0.544 0.593 0.098 -1.197 RESID 69 (L): 0.340 -0.001 0.350 0.828 0.278 0.665 RESID 70 (N): 0.394 -0.015 -0.132 1.024 0.728 0.448 RESID 71 (M): 1.020 0.483 -0.116 -0.324 -1.293 -0.905 RESID 72 (A): 1.979 0.097 -0.518 0.102 0.808 0.700 RESID 73 (F): -0.836 -0.025 0.751 0.204 0.099 0.087 RESID 74 (A): 1.813 -0.478 -0.189 0.736 0.460 0.414 RESID 75 (S): -1.571 -0.422 ----- 0.605 0.040 0.515 RESID 76 (S): -1.315 -0.444 ----- 1.327 0.500 -0.005 RESID 77 (M): 0.184 0.207 -0.030 0.662 1.930 -0.611 RESID 78 (A): -2.123 -0.271 -1.145 -0.069 0.952 0.267 RESID 79 (E): -2.330 0.215 -0.080 0.295 0.134 0.444 RESID 80 (I): 2.724 -0.089 0.742 0.486 -0.034 -0.352 RESID 81 (A): -2.682 -0.092 -1.702 0.039 0.475 0.386 RESID 82 (A): -3.445 -0.164 -1.120 -0.177 2.592 -0.487 RESID 83 (S): -3.711 -0.043 -0.640 0.578 0.823 -0.015 RESID 84 (E): 0.471 0.025 0.718 1.220 -2.907 -0.283 RESID 85 (E): 6.622 0.070 0.596 0.646 0.152 0.194 RESID 86 (G): 4.023 ----- 1.878 -0.236 ----- 0.628 RESID 87 (G): -0.065 ----- 0.513 -0.245 ----- 0.023 RESID 88 (G): 2.597 ----- 0.695 0.289 ----- 1.426 RESID 89 (S): 0.083 -0.191 -1.234 -0.346 -1.744 0.646 RESID 90 (L): -0.982 -0.064 1.013 -0.115 -0.088 0.327 RESID 91 (S): 2.752 -0.105 0.932 0.278 -0.193 0.274 RESID 92 (T): 3.899 -0.153 -0.446 0.875 -0.033 -0.143 RESID 93 (K): -1.501 -0.359 ----- 1.095 1.903 0.696 RESID 94 (T): -3.890 -0.329 0.459 0.871 -0.256 0.724 RESID 95 (S): -0.484 0.061 0.922 0.220 -0.349 0.285 RESID 96 (S): 2.289 -0.228 ----- 0.020 -1.386 1.171 RESID 97 (I): -0.068 -0.099 -0.190 0.525 -0.415 0.201 RESID 98 (A): -0.015 -0.010 1.173 0.833 0.126 0.361 RESID 99 (S): 1.455 0.144 0.595 0.646 0.163 0.506 RESID 100 (A): 0.665 0.096 ----- 0.491 0.281 1.048 RESID 101 (M): 0.989 0.119 ----- 1.478 1.280 0.315 RESID 102 (S): 1.773 0.003 ----- 1.182 -0.291 0.566 RESID 103 (N): -1.080 -0.036 ----- 0.719 -0.310 0.541 RESID 104 (A): 1.075 0.314 2.041 0.947 0.537 0.273 RESID 105 (F): 2.627 -0.236 1.189 2.539 0.629 0.916 RESID 106 (L): 5.914 -0.368 0.459 2.095 0.394 0.927 RESID 107 (Q): -2.532 -0.233 -0.492 -0.149 0.220 0.946 RESID 108 (T): -3.771 -0.033 -0.230 0.199 0.859 -0.133 RESID 109 (T): -1.622 0.192 0.073 -1.232 0.379 0.857 RESID 110 (G): -0.295 ----- -0.388 0.683 ----- -0.230 RESID 111 (V): 0.214 -0.181 0.441 0.526 1.401 0.173 RESID 112 (V): -0.493 -0.716 -1.060 2.421 0.529 0.229 RESID 113 (N): ----- 0.222 ----- -3.408 -0.300 ----- RESID 114 (Q): 10.880 -0.151 0.845 0.989 -0.407 0.771 RESID 115 (P): ----- -0.050 ----- 1.149 -0.277 ----- RESID 116 (F): -0.711 0.040 -0.774 -0.547 0.257 -0.439 RESID 117 (I): 0.797 -0.194 0.619 1.110 -0.055 -0.224 RESID 118 (N): 0.207 -0.122 -1.165 -0.211 -0.513 1.175 RESID 119 (E): 1.120 -0.121 0.194 0.847 -0.495 0.275 RESID 120 (I): -1.290 -0.183 0.008 -0.693 -1.344 0.085 RESID 121 (T): 1.519 -0.256 0.566 0.941 0.045 0.625 RESID 122 (Q): 1.675 -0.070 1.740 0.603 0.161 0.207 RESID 123 (L): 2.633 -0.337 -0.373 0.363 -1.106 0.629 RESID 124 (V): -0.874 -0.508 -0.598 1.424 0.126 -0.005 RESID 125 (S): -2.552 -0.402 1.611 2.679 0.605 -0.506 RESID 126 (M): 4.738 -0.566 1.757 1.464 0.137 0.721 RESID 127 (F): -0.226 0.347 0.848 -3.537 -0.623 1.229 RESID 128 (A): 1.195 0.004 0.057 0.159 0.640 0.272 RESID 129 (Q): -0.120 -0.042 -0.743 -0.326 0.401 0.033 RESID 130 (A): 0.424 0.013 -0.206 0.453 -0.007 0.442 RESID 131 (G): -0.287 ----- -1.144 0.018 ----- 0.188 RESID 132 (M): 2.874 -0.102 0.008 1.372 2.282 -0.197 RESID 133 (N): 0.310 0.210 -1.037 -1.057 1.440 0.370 RESID 134 (D): 0.993 -0.084 -0.210 0.395 -1.318 0.083 RESID 135 (V): 2.005 0.440 0.420 -0.449 2.525 0.579 RESID 136 (S): -2.414 0.005 -1.182 -0.287 2.088 -0.212 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 128 Average Difference: -0.077 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 144 Average Difference: 0.077 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 115 Average Difference: -0.211 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 134 Average Difference: -0.442 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 124 Average Difference: -0.133 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 128 Average Difference: -0.237 +/- 0.490 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 110.186 0.810 RESID 3 (G): CA 45.476 45.476 44.627 0.849 RESID 3 (G): H 8.591 8.591 8.002 0.589 RESID 4 (N): N 118.637 118.637 119.201 -0.564 RESID 4 (N): HA 4.728 4.728 4.593 0.135 RESID 4 (N): CA 53.170 53.170 54.266 -1.096 RESID 4 (N): CB 39.064 39.064 38.333 0.731 RESID 4 (N): H 8.318 8.318 8.055 0.263 RESID 5 (S): N 116.285 116.285 115.393 0.892 RESID 5 (S): HA 4.352 4.352 4.665 -0.313 RESID 5 (S): CA 58.593 58.593 58.005 0.588 RESID 5 (S): CB 63.633 63.633 63.449 0.184 RESID 5 (S): H 8.280 8.280 8.121 0.159 RESID 6 (H): N 119.777 119.777 124.052 -4.275 RESID 6 (H): HA 4.738 4.738 4.760 -0.022 RESID 6 (H): CA 55.344 55.344 56.161 -0.817 RESID 6 (H): CB 29.328 29.328 31.314 -1.986 RESID 6 (H): H 8.460 8.460 8.602 -0.142 RESID 7 (T): N 115.111 115.111 113.251 1.860 RESID 7 (T): HA 4.217 4.217 4.410 -0.193 RESID 7 (T): C 173.970 173.970 172.474 1.496 RESID 7 (T): CA 62.118 62.118 61.071 1.047 RESID 7 (T): CB 69.871 69.871 69.113 0.758 RESID 7 (T): H 8.202 8.202 8.053 0.149 RESID 8 (T): N 113.695 113.695 114.134 -0.439 RESID 8 (T): HA 4.439 4.439 4.485 -0.046 RESID 8 (T): C 172.664 172.664 172.564 0.100 RESID 8 (T): CA 58.847 58.847 59.725 -0.878 RESID 8 (T): CB 62.183 62.183 68.724 -6.541 RESID 8 (T): H 8.113 8.113 7.839 0.274 RESID 9 (P): HA 3.965 3.965 4.308 -0.343 RESID 9 (P): CA 63.436 63.436 64.726 -1.290 RESID 9 (P): CB 31.171 31.171 31.492 -0.321 RESID 10 (W): N 108.872 108.872 111.385 -2.513 RESID 10 (W): HA 4.589 4.589 4.948 -0.359 RESID 10 (W): C 175.817 175.817 175.991 -0.174 RESID 10 (W): CA 55.172 55.172 54.878 0.294 RESID 10 (W): CB 26.975 26.975 28.312 -1.337 RESID 10 (W): H 6.511 6.511 7.000 -0.489 RESID 11 (T): N 113.736 113.736 116.036 -2.300 RESID 11 (T): HA 3.899 3.899 4.231 -0.332 RESID 11 (T): C 173.970 173.970 173.391 0.579 RESID 11 (T): CA 65.731 65.731 63.745 1.986 RESID 11 (T): CB 69.609 69.609 68.829 0.780 RESID 11 (T): H 7.310 7.310 7.581 -0.271 RESID 12 (N): N 112.814 112.814 115.578 -2.764 RESID 12 (N): HA 4.672 4.672 5.059 -0.387 RESID 12 (N): C 172.889 172.889 173.521 -0.632 RESID 12 (N): CA 52.128 52.128 51.136 0.992 RESID 12 (N): CB 38.699 38.699 39.045 -0.346 RESID 12 (N): H 7.234 7.234 7.296 -0.062 RESID 13 (P): HA 4.082 4.082 4.272 -0.190 RESID 13 (P): CA 65.642 65.642 65.315 0.327 RESID 13 (P): CB 32.053 32.053 31.936 0.117 RESID 14 (G): N 107.424 107.424 107.624 -0.200 RESID 14 (G): C 175.952 175.952 176.381 -0.429 RESID 14 (G): CA 47.190 47.190 46.937 0.253 RESID 14 (G): H 8.288 8.288 7.914 0.374 RESID 15 (L): N 122.906 122.906 122.357 0.549 RESID 15 (L): HA 4.030 4.030 4.053 -0.023 RESID 15 (L): C 178.564 178.564 178.991 -0.427 RESID 15 (L): CA 57.876 57.876 56.925 0.952 RESID 15 (L): CB 42.316 42.316 41.666 0.650 RESID 15 (L): H 7.956 7.956 8.666 -0.710 RESID 16 (A): N 122.949 122.949 122.565 0.384 RESID 16 (A): HA 4.105 4.105 4.172 -0.067 RESID 16 (A): C 179.104 179.104 179.666 -0.562 RESID 16 (A): CA 55.980 55.980 55.068 0.912 RESID 16 (A): CB 19.135 19.135 18.653 0.482 RESID 16 (A): H 7.598 7.598 7.901 -0.303 RESID 17 (E): N 116.632 116.632 117.523 -0.891 RESID 17 (E): HA 3.820 3.820 4.038 -0.218 RESID 17 (E): C 177.993 177.993 178.429 -0.436 RESID 17 (E): CA 59.049 59.049 58.474 0.575 RESID 17 (E): CB 28.721 28.721 29.195 -0.474 RESID 17 (E): H 8.097 8.097 7.991 0.106 RESID 18 (N): N 117.645 117.645 119.637 -1.992 RESID 18 (N): HA 4.427 4.427 4.376 0.051 RESID 18 (N): C 178.347 178.347 177.233 1.114 RESID 18 (N): CA 56.094 56.094 56.619 -0.525 RESID 18 (N): CB 38.124 38.124 38.664 -0.540 RESID 18 (N): H 8.196 8.196 7.954 0.242 RESID 19 (F): N 123.188 123.188 120.170 3.018 RESID 19 (F): HA 3.951 3.951 4.149 -0.199 RESID 19 (F): C 176.837 176.837 177.362 -0.525 RESID 19 (F): CA 61.897 61.897 61.960 -0.063 RESID 19 (F): CB 39.729 39.729 38.895 0.834 RESID 19 (F): H 8.868 8.868 8.611 0.257 RESID 20 (M): N 118.140 118.140 117.655 0.485 RESID 20 (M): HA 3.303 3.303 3.932 -0.629 RESID 20 (M): C 178.924 178.924 178.322 0.602 RESID 20 (M): CA 60.043 60.043 59.131 0.912 RESID 20 (M): CB 33.527 33.527 31.837 1.690 RESID 20 (M): H 7.644 7.644 7.514 0.130 RESID 21 (N): N 116.213 116.213 118.815 -2.602 RESID 21 (N): HA 4.453 4.453 4.338 0.115 RESID 21 (N): C 178.249 178.249 177.699 0.550 RESID 21 (N): CA 55.949 55.949 57.216 -1.267 RESID 21 (N): CB 38.097 38.097 38.280 -0.183 RESID 21 (N): H 8.169 8.169 8.412 -0.243 RESID 22 (S): N 117.086 117.086 115.534 1.552 RESID 22 (S): HA 4.152 4.152 4.577 -0.425 RESID 22 (S): C 178.143 178.143 176.320 1.823 RESID 22 (S): CA 62.154 62.154 61.154 1.000 RESID 22 (S): CB 62.709 62.709 63.262 -0.553 RESID 22 (S): H 8.650 8.650 8.467 0.183 RESID 23 (F): N 124.044 124.044 124.386 -0.342 RESID 23 (F): HA 3.868 3.868 4.073 -0.205 RESID 23 (F): C 175.652 175.652 176.875 -1.223 RESID 23 (F): CA 62.118 62.118 60.954 1.164 RESID 23 (F): CB 38.250 38.250 38.852 -0.602 RESID 23 (F): H 8.394 8.394 8.029 0.365 RESID 24 (M): N 117.794 117.794 117.031 0.763 RESID 24 (M): HA 4.177 4.177 3.734 0.443 RESID 24 (M): C 179.797 179.797 178.767 1.030 RESID 24 (M): CA 56.498 56.498 57.183 -0.685 RESID 24 (M): CB 31.903 31.903 30.965 0.938 RESID 24 (M): H 7.781 7.781 8.457 -0.676 RESID 25 (Q): N 119.477 119.477 119.083 0.394 RESID 25 (Q): HA 3.964 3.964 3.891 0.073 RESID 25 (Q): C 179.870 179.870 178.744 1.126 RESID 25 (Q): CA 58.748 58.748 59.192 -0.444 RESID 25 (Q): CB 28.384 28.384 28.484 -0.100 RESID 25 (Q): H 8.233 8.233 7.852 0.381 RESID 26 (G): N 107.052 107.052 107.695 -0.643 RESID 26 (G): C 176.387 176.387 176.557 -0.170 RESID 26 (G): CA 46.673 46.673 46.535 0.138 RESID 26 (G): H 7.936 7.936 8.178 -0.242 RESID 27 (L): N 122.471 122.471 122.980 -0.509 RESID 27 (L): HA 3.718 3.718 3.866 -0.148 RESID 27 (L): C 178.564 178.564 178.592 -0.028 RESID 27 (L): CA 57.193 57.193 56.408 0.785 RESID 27 (L): CB 41.693 41.693 41.278 0.415 RESID 27 (L): H 8.157 8.157 8.265 -0.108 RESID 28 (S): N 109.215 109.215 112.863 -3.648 RESID 28 (S): HA 4.064 4.064 4.251 -0.187 RESID 28 (S): C 174.421 174.421 175.160 -0.739 RESID 28 (S): CA 61.444 61.444 59.833 1.611 RESID 28 (S): CB 63.210 63.210 62.780 0.430 RESID 28 (S): H 7.469 7.469 8.001 -0.532 RESID 29 (S): N 114.308 114.308 115.415 -1.107 RESID 29 (S): HA 4.667 4.667 4.552 0.115 RESID 29 (S): C 173.970 173.970 173.939 0.031 RESID 29 (S): CA 57.914 57.914 58.414 -0.500 RESID 29 (S): CB 64.359 64.359 63.863 0.496 RESID 29 (S): H 7.383 7.383 7.504 -0.121 RESID 30 (M): N 122.604 122.604 122.118 0.486 RESID 30 (M): HA 4.882 4.882 4.921 -0.039 RESID 30 (M): C 174.195 174.195 175.517 -1.322 RESID 30 (M): CA 53.753 53.753 51.503 2.250 RESID 30 (M): CB 32.013 32.013 32.326 -0.313 RESID 30 (M): H 7.804 7.804 7.666 0.138 RESID 31 (P): HA 4.666 4.666 4.425 0.241 RESID 31 (P): CA 63.697 63.697 65.082 -1.385 RESID 31 (P): CB 32.953 32.953 32.096 0.857 RESID 32 (G): N 104.648 104.648 105.917 -1.269 RESID 32 (G): C 172.454 172.454 173.848 -1.394 RESID 32 (G): CA 45.421 45.421 45.801 -0.380 RESID 32 (G): H 8.363 8.363 7.924 0.439 RESID 33 (F): N 116.917 116.917 118.976 -2.059 RESID 33 (F): HA 5.287 5.287 4.917 0.370 RESID 33 (F): C 176.387 176.387 176.082 0.305 RESID 33 (F): CA 56.902 56.902 57.141 -0.239 RESID 33 (F): CB 42.290 42.290 41.782 0.508 RESID 33 (F): H 8.118 8.118 7.566 0.552 RESID 34 (T): N 113.457 113.457 114.867 -1.410 RESID 34 (T): HA 4.494 4.494 4.752 -0.258 RESID 34 (T): C 175.066 175.066 175.302 -0.236 RESID 34 (T): CA 59.946 59.946 59.552 0.394 RESID 34 (T): CB 70.967 70.967 70.864 0.103 RESID 34 (T): H 8.727 8.727 8.623 0.104 RESID 35 (A): N 122.737 122.737 124.624 -1.887 RESID 35 (A): HA 4.085 4.085 4.033 0.052 RESID 35 (A): C 180.755 180.755 179.467 1.288 RESID 35 (A): CA 55.523 55.523 55.389 0.134 RESID 35 (A): CB 18.070 18.070 17.957 0.113 RESID 35 (A): H 8.913 8.913 8.642 0.271 RESID 36 (S): N 113.331 113.331 113.814 -0.483 RESID 36 (S): HA 4.244 4.244 4.137 0.107 RESID 36 (S): C 177.033 177.033 177.197 -0.164 RESID 36 (S): CA 61.453 61.453 61.948 -0.495 RESID 36 (S): CB 62.529 62.529 62.580 -0.050 RESID 36 (S): H 8.347 8.347 8.432 -0.085 RESID 37 (Q): N 122.548 122.548 121.123 1.425 RESID 37 (Q): HA 4.059 4.059 4.143 -0.084 RESID 37 (Q): C 179.149 179.149 178.616 0.533 RESID 37 (Q): CA 58.967 58.967 58.653 0.314 RESID 37 (Q): CB 28.021 28.021 28.945 -0.924 RESID 37 (Q): H 7.500 7.500 7.495 0.005 RESID 38 (L): N 117.948 117.948 120.207 -2.259 RESID 38 (L): HA 3.892 3.892 3.951 -0.059 RESID 38 (L): C 179.675 179.675 179.225 0.450 RESID 38 (L): CA 57.959 57.959 58.047 -0.088 RESID 38 (L): CB 41.493 41.493 41.739 -0.246 RESID 38 (L): H 8.217 8.217 8.426 -0.209 RESID 39 (D): N 120.923 120.923 117.780 3.143 RESID 39 (D): HA 4.411 4.411 4.315 0.096 RESID 39 (D): C 179.224 179.224 177.904 1.320 RESID 39 (D): CA 57.606 57.606 57.846 -0.240 RESID 39 (D): CB 41.828 41.828 40.946 0.882 RESID 39 (D): H 8.192 8.192 8.471 -0.279 RESID 40 (D): N 123.608 123.608 118.789 4.819 RESID 40 (D): HA 4.217 4.217 4.575 -0.358 RESID 40 (D): C 179.600 179.600 178.779 0.821 RESID 40 (D): CA 58.640 58.640 56.172 2.468 RESID 40 (D): CB 39.312 39.312 41.607 -2.295 RESID 40 (D): H 8.366 8.366 7.580 0.786 RESID 41 (M): N 118.772 118.772 118.487 0.285 RESID 41 (M): HA 3.638 3.638 4.291 -0.653 RESID 41 (M): C 177.693 177.693 177.885 -0.192 RESID 41 (M): CA 60.513 60.513 58.834 1.679 RESID 41 (M): CB 34.320 34.320 32.125 2.195 RESID 41 (M): H 8.423 8.423 8.435 -0.012 RESID 42 (S): N 115.040 115.040 116.156 -1.116 RESID 42 (S): HA 4.168 4.168 4.281 -0.113 RESID 42 (S): C 177.483 177.483 176.424 1.059 RESID 42 (S): CA 61.923 61.923 61.494 0.429 RESID 42 (S): CB 63.084 63.084 62.808 0.276 RESID 42 (S): H 8.901 8.901 8.425 0.476 RESID 43 (T): N 118.747 118.747 118.540 0.207 RESID 43 (T): HA 3.914 3.914 4.107 -0.193 RESID 43 (T): C 177.258 177.258 176.554 0.704 RESID 43 (T): CA 67.017 67.017 66.388 0.629 RESID 43 (T): CB 69.500 69.500 68.757 0.743 RESID 43 (T): H 8.479 8.479 7.780 0.699 RESID 44 (I): N 121.898 121.898 122.160 -0.262 RESID 44 (I): HA 3.703 3.703 3.700 0.003 RESID 44 (I): C 178.564 178.564 177.646 0.918 RESID 44 (I): CA 64.064 64.064 64.862 -0.798 RESID 44 (I): CB 36.209 36.209 37.309 -1.100 RESID 44 (I): H 7.807 7.807 7.547 0.260 RESID 45 (A): N 124.002 124.002 123.109 0.893 RESID 45 (A): HA 4.042 4.042 3.906 0.136 RESID 45 (A): C 179.404 179.404 179.264 0.140 RESID 45 (A): CA 56.541 56.541 55.608 0.933 RESID 45 (A): CB 18.458 18.458 18.309 0.149 RESID 45 (A): H 9.145 9.145 8.069 1.076 RESID 46 (Q): N 115.753 115.753 115.958 -0.205 RESID 46 (Q): HA 4.023 4.023 3.993 0.030 RESID 46 (Q): C 179.014 179.014 178.327 0.687 RESID 46 (Q): CA 58.953 58.953 58.096 0.857 RESID 46 (Q): CB 28.400 28.400 28.402 -0.002 RESID 46 (Q): H 8.459 8.459 8.018 0.441 RESID 47 (S): N 116.041 116.041 117.411 -1.370 RESID 47 (S): HA 4.258 4.258 4.239 0.019 RESID 47 (S): C 177.483 177.483 176.472 1.011 RESID 47 (S): CA 62.328 62.328 61.324 1.004 RESID 47 (S): CB 63.154 63.154 63.152 0.002 RESID 47 (S): H 7.961 7.961 8.078 -0.117 RESID 48 (M): N 122.349 122.349 120.021 2.328 RESID 48 (M): HA 4.376 4.376 4.307 0.069 RESID 48 (M): C 177.798 177.798 178.403 -0.605 RESID 48 (M): CA 58.198 58.198 57.810 0.388 RESID 48 (M): CB 32.102 32.102 32.040 0.062 RESID 48 (M): H 8.508 8.508 8.403 0.105 RESID 49 (V): N 122.061 122.061 116.262 5.799 RESID 49 (V): HA 3.442 3.442 3.680 -0.238 RESID 49 (V): C 177.910 177.910 177.833 0.077 RESID 49 (V): CA 67.923 67.923 66.377 1.546 RESID 49 (V): CB 31.759 31.759 30.245 1.514 RESID 49 (V): H 8.541 8.541 7.659 0.882 RESID 50 (Q): N 118.465 118.465 120.535 -2.070 RESID 50 (Q): HA 4.057 4.057 4.132 -0.075 RESID 50 (Q): C 179.449 179.449 178.891 0.558 RESID 50 (Q): CA 59.025 59.025 59.023 0.002 RESID 50 (Q): CB 28.007 28.007 28.663 -0.656 RESID 50 (Q): H 8.165 8.165 7.621 0.544 RESID 51 (S): N 117.659 117.659 117.664 -0.005 RESID 51 (S): HA 3.854 3.854 4.156 -0.302 RESID 51 (S): C 176.374 176.374 176.798 -0.424 RESID 51 (S): CA 62.642 62.642 62.476 0.166 RESID 51 (S): CB 63.039 63.039 62.994 0.045 RESID 51 (S): H 8.199 8.199 8.296 -0.097 RESID 52 (I): N 122.930 122.930 122.159 0.771 RESID 52 (I): HA 3.380 3.380 3.636 -0.256 RESID 52 (I): C 178.684 178.684 177.604 1.080 RESID 52 (I): CA 66.315 66.315 65.301 1.014 RESID 52 (I): CB 37.548 37.548 37.773 -0.225 RESID 52 (I): H 8.068 8.068 8.394 -0.326 RESID 53 (Q): N 118.774 118.774 118.943 -0.169 RESID 53 (Q): HA 3.913 3.913 4.004 -0.091 RESID 53 (Q): C 179.014 179.014 178.580 0.434 RESID 53 (Q): CA 59.168 59.168 59.049 0.119 RESID 53 (Q): CB 28.017 28.017 28.095 -0.077 RESID 53 (Q): H 8.459 8.459 8.040 0.419 RESID 54 (S): N 115.452 115.452 118.064 -2.612 RESID 54 (S): HA 4.294 4.294 4.209 0.085 RESID 54 (S): C 176.822 176.822 176.730 0.092 RESID 54 (S): CA 61.276 61.276 62.482 -1.206 RESID 54 (S): CB 62.873 62.873 62.930 -0.057 RESID 54 (S): H 8.330 8.330 8.125 0.205 RESID 55 (L): N 121.066 121.066 121.496 -0.430 RESID 55 (L): HA 3.981 3.981 4.091 -0.110 RESID 55 (L): C 179.434 179.434 178.448 0.986 RESID 55 (L): CA 57.976 57.976 57.476 0.500 RESID 55 (L): CB 42.606 42.606 41.548 1.058 RESID 55 (L): H 8.211 8.211 7.946 0.265 RESID 56 (A): N 122.497 122.497 122.826 -0.329 RESID 56 (A): HA 4.149 4.149 4.102 0.047 RESID 56 (A): C 180.530 180.530 179.547 0.983 RESID 56 (A): CA 55.069 55.069 54.743 0.326 RESID 56 (A): CB 17.962 17.962 18.286 -0.324 RESID 56 (A): H 8.902 8.902 8.389 0.513 RESID 57 (A): N 122.922 122.922 120.142 2.780 RESID 57 (A): HA 4.157 4.157 4.063 0.094 RESID 57 (A): C 179.344 179.344 179.734 -0.390 RESID 57 (A): CA 54.998 54.998 54.386 0.612 RESID 57 (A): CB 18.029 18.029 18.527 -0.498 RESID 57 (A): H 8.140 8.140 8.103 0.037 RESID 58 (Q): N 113.359 113.359 115.329 -1.970 RESID 58 (Q): HA 4.362 4.362 4.239 0.123 RESID 58 (Q): C 176.612 176.612 176.169 0.443 RESID 58 (Q): CA 55.598 55.598 55.856 -0.258 RESID 58 (Q): CB 31.075 31.075 29.323 1.752 RESID 58 (Q): H 7.415 7.415 7.697 -0.282 RESID 59 (G): N 109.012 109.012 106.259 2.753 RESID 59 (G): C 174.856 174.856 174.929 -0.073 RESID 59 (G): CA 46.761 46.761 45.467 1.294 RESID 59 (G): H 7.979 7.979 7.558 0.421 RESID 60 (R): N 115.906 115.906 117.608 -1.702 RESID 60 (R): HA 4.602 4.602 4.567 0.035 RESID 60 (R): C 175.847 175.847 176.528 -0.681 RESID 60 (R): CA 55.808 55.808 54.316 1.492 RESID 60 (R): CB 32.406 32.406 30.512 1.894 RESID 60 (R): H 8.126 8.126 8.578 -0.452 RESID 61 (T): N 107.985 107.985 115.177 -7.192 RESID 61 (T): HA 4.125 4.125 4.360 -0.235 RESID 61 (T): C 173.654 173.654 173.953 -0.299 RESID 61 (T): CA 62.194 62.194 62.210 -0.016 RESID 61 (T): CB 69.512 69.512 69.527 -0.015 RESID 61 (T): H 7.663 7.663 7.618 0.045 RESID 62 (S): N 113.733 113.733 118.233 -4.500 RESID 62 (S): HA 4.973 4.973 4.845 0.128 RESID 62 (S): C 173.207 173.207 173.620 -0.413 RESID 62 (S): CA 56.343 56.343 56.411 -0.069 RESID 62 (S): CB 63.992 63.992 65.349 -1.357 RESID 62 (S): H 7.057 7.057 8.126 -1.069 RESID 63 (P): HA 4.702 4.702 4.732 -0.030 RESID 63 (P): CA 66.300 66.300 65.757 0.543 RESID 63 (P): CB 32.236 32.236 32.084 0.152 RESID 64 (N): N 114.886 114.886 115.958 -1.072 RESID 64 (N): HA 4.402 4.402 4.552 -0.150 RESID 64 (N): CA 56.251 56.251 55.746 0.505 RESID 64 (N): CB 38.037 38.037 37.610 0.427 RESID 64 (N): H 8.642 8.642 8.806 -0.164 RESID 65 (K): N 119.774 119.774 120.877 -1.103 RESID 65 (K): HA 3.806 3.806 4.139 -0.333 RESID 65 (K): C 178.999 178.999 178.756 0.243 RESID 65 (K): CA 60.878 60.878 58.918 1.960 RESID 65 (K): CB 33.237 33.237 32.308 0.929 RESID 65 (K): H 7.882 7.882 7.842 0.040 RESID 66 (L): N 117.686 117.686 119.861 -2.175 RESID 66 (L): HA 4.022 4.022 3.945 0.077 RESID 66 (L): C 178.928 178.928 178.589 0.339 RESID 66 (L): CA 57.917 57.917 57.842 0.075 RESID 66 (L): CB 41.533 41.533 41.797 -0.264 RESID 66 (L): H 8.666 8.666 8.582 0.085 RESID 67 (Q): N 124.469 124.469 119.389 5.080 RESID 67 (Q): HA 3.292 3.292 3.401 -0.109 RESID 67 (Q): C 178.789 178.789 177.887 0.902 RESID 67 (Q): CA 59.891 59.891 58.929 0.962 RESID 67 (Q): CB 28.159 28.159 27.971 0.188 RESID 67 (Q): H 8.997 8.997 7.966 1.031 RESID 68 (A): N 121.986 121.986 122.295 -0.309 RESID 68 (A): HA 3.810 3.810 3.981 -0.171 RESID 68 (A): C 180.320 180.320 179.802 0.518 RESID 68 (A): CA 55.503 55.503 54.981 0.521 RESID 68 (A): CB 18.212 18.212 18.083 0.129 RESID 68 (A): H 7.427 7.427 7.792 -0.365 RESID 69 (L): N 118.881 118.881 118.643 0.238 RESID 69 (L): HA 4.052 4.052 3.924 0.128 RESID 69 (L): C 178.864 178.864 179.097 -0.233 RESID 69 (L): CA 57.747 57.747 57.839 -0.092 RESID 69 (L): CB 41.894 41.894 41.510 0.384 RESID 69 (L): H 8.143 8.143 7.862 0.281 RESID 70 (N): N 119.848 119.848 118.835 1.013 RESID 70 (N): HA 4.391 4.391 4.422 -0.031 RESID 70 (N): C 177.483 177.483 177.764 -0.281 RESID 70 (N): CA 57.784 57.784 56.508 1.276 RESID 70 (N): CB 39.472 39.472 38.580 0.892 RESID 70 (N): H 8.456 8.456 8.250 0.206 RESID 71 (M): N 118.843 118.843 119.028 -0.185 RESID 71 (M): HA 4.769 4.769 4.217 0.552 RESID 71 (M): C 178.279 178.279 178.569 -0.290 RESID 71 (M): CA 56.415 56.415 56.789 -0.374 RESID 71 (M): CB 29.788 29.788 31.106 -1.318 RESID 71 (M): H 7.757 7.757 8.237 -0.480 RESID 72 (A): N 126.265 126.265 123.988 2.277 RESID 72 (A): HA 4.242 4.242 4.154 0.088 RESID 72 (A): C 179.059 179.059 179.671 -0.612 RESID 72 (A): CA 55.126 55.126 55.095 0.031 RESID 72 (A): CB 18.923 18.923 18.192 0.731 RESID 72 (A): H 8.559 8.559 8.593 -0.034 RESID 73 (F): N 118.887 118.887 120.433 -1.546 RESID 73 (F): HA 4.063 4.063 4.469 -0.406 RESID 73 (F): C 177.258 177.258 177.268 -0.010 RESID 73 (F): CA 61.072 61.072 60.178 0.894 RESID 73 (F): CB 39.305 39.305 39.312 -0.007 RESID 73 (F): H 8.337 8.337 8.243 0.094 RESID 74 (A): N 122.360 122.360 120.454 1.906 RESID 74 (A): HA 3.231 3.231 3.853 -0.622 RESID 74 (A): C 179.374 179.374 178.653 0.721 RESID 74 (A): CA 55.816 55.816 54.569 1.247 RESID 74 (A): CB 18.881 18.881 18.276 0.605 RESID 74 (A): H 8.540 8.540 8.033 0.507 RESID 75 (S): N 112.265 112.265 112.209 0.056 RESID 75 (S): HA 3.858 3.858 4.368 -0.510 RESID 75 (S): CA 62.251 62.251 60.571 1.680 RESID 75 (S): CB 62.874 62.874 64.002 -1.128 RESID 75 (S): H 8.859 8.859 8.294 0.565 RESID 76 (S): N 118.859 118.859 115.309 3.550 RESID 76 (S): HA 3.964 3.964 4.816 -0.853 RESID 76 (S): CA 63.066 63.066 60.104 2.962 RESID 76 (S): CB 63.377 63.377 63.291 0.085 RESID 76 (S): H 8.065 8.065 7.325 0.740 RESID 77 (M): N 120.030 120.030 119.091 0.939 RESID 77 (M): HA 4.234 4.234 4.632 -0.398 RESID 77 (M): C 178.354 178.354 176.924 1.430 RESID 77 (M): CA 57.167 57.167 55.388 1.779 RESID 77 (M): CB 32.728 32.728 32.203 0.525 RESID 77 (M): H 7.397 7.397 7.556 -0.159 RESID 78 (A): N 119.880 119.880 123.614 -3.734 RESID 78 (A): HA 3.903 3.903 4.168 -0.265 RESID 78 (A): C 178.354 178.354 179.096 -0.742 RESID 78 (A): CA 55.140 55.140 55.974 -0.834 RESID 78 (A): CB 19.101 19.101 18.794 0.307 RESID 78 (A): H 7.908 7.908 7.353 0.555 RESID 79 (E): N 117.907 117.907 117.871 0.036 RESID 79 (E): HA 3.939 3.939 4.157 -0.218 RESID 79 (E): C 178.894 178.894 178.531 0.363 RESID 79 (E): CA 59.700 59.700 59.048 0.652 RESID 79 (E): CB 29.647 29.647 28.391 1.256 RESID 79 (E): H 8.576 8.576 8.062 0.514 RESID 80 (I): N 121.918 121.918 120.524 1.394 RESID 80 (I): HA 3.602 3.602 3.928 -0.326 RESID 80 (I): C 179.014 179.014 178.101 0.913 RESID 80 (I): CA 65.131 65.131 64.547 0.584 RESID 80 (I): CB 37.625 37.625 37.530 0.095 RESID 80 (I): H 8.065 8.065 7.924 0.141 RESID 81 (A): N 120.266 120.266 121.974 -1.708 RESID 81 (A): HA 4.148 4.148 3.981 0.167 RESID 81 (A): C 177.258 177.258 179.108 -1.850 RESID 81 (A): CA 55.140 55.140 54.650 0.490 RESID 81 (A): CB 19.155 19.155 18.536 0.619 RESID 81 (A): H 8.169 8.169 7.599 0.570 RESID 82 (A): N 114.813 114.813 121.509 -6.696 RESID 82 (A): HA 4.051 4.051 3.958 0.093 RESID 82 (A): C 177.693 177.693 179.285 -1.592 RESID 82 (A): CA 53.767 53.767 54.863 -1.096 RESID 82 (A): CB 20.999 20.999 18.551 2.448 RESID 82 (A): H 8.019 8.019 8.433 -0.414 RESID 83 (S): N 110.140 110.140 113.685 -3.545 RESID 83 (S): HA 4.415 4.415 4.257 0.158 RESID 83 (S): C 174.856 174.856 175.698 -0.842 RESID 83 (S): CA 59.772 59.772 60.556 -0.784 RESID 83 (S): CB 64.952 64.952 63.451 1.501 RESID 83 (S): H 7.823 7.823 8.230 -0.407 RESID 84 (E): N 120.696 120.696 120.409 0.287 RESID 84 (E): HA 4.501 4.501 4.288 0.213 RESID 84 (E): C 176.597 176.597 175.955 0.642 RESID 84 (E): CA 56.596 56.596 56.523 0.073 RESID 84 (E): CB 28.537 28.537 30.429 -1.892 RESID 84 (E): H 7.666 7.666 7.668 -0.002 RESID 85 (E): N 124.951 124.951 119.623 5.328 RESID 85 (E): HA 4.262 4.262 4.323 -0.061 RESID 85 (E): C 177.258 177.258 176.190 1.068 RESID 85 (E): CA 56.845 56.845 54.849 1.996 RESID 85 (E): CB 30.803 30.803 33.185 -2.382 RESID 85 (E): H 8.735 8.735 8.336 0.399 RESID 86 (G): N 110.356 110.356 106.923 3.433 RESID 86 (G): C 174.856 174.856 174.531 0.325 RESID 86 (G): CA 44.390 44.390 45.114 -0.724 RESID 86 (G): H 8.609 8.609 8.186 0.423 RESID 87 (G): N 107.569 107.569 110.014 -2.445 RESID 87 (G): C 174.436 174.436 174.239 0.197 RESID 87 (G): CA 44.260 44.260 44.944 -0.684 RESID 87 (G): H 7.931 7.931 8.140 -0.209 RESID 88 (G): N 109.889 109.889 106.968 2.921 RESID 88 (G): C 173.325 173.325 172.498 0.827 RESID 88 (G): CA 45.166 45.166 44.955 0.211 RESID 88 (G): H 8.650 8.650 7.359 1.291 RESID 89 (S): N 114.731 114.731 113.831 0.900 RESID 89 (S): HA 4.411 4.411 4.714 -0.303 RESID 89 (S): C 175.066 175.066 176.302 -1.236 RESID 89 (S): CA 57.363 57.363 55.550 1.813 RESID 89 (S): CB 62.483 62.483 64.632 -2.149 RESID 89 (S): H 8.640 8.640 7.940 0.700 RESID 90 (L): N 123.210 123.210 122.764 0.446 RESID 90 (L): HA 3.975 3.975 4.001 -0.026 RESID 90 (L): C 179.434 179.434 178.645 0.789 RESID 90 (L): CA 58.343 58.343 58.699 -0.356 RESID 90 (L): CB 41.364 41.364 41.746 -0.382 RESID 90 (L): H 8.976 8.976 8.593 0.383 RESID 91 (S): N 115.789 115.789 112.670 3.119 RESID 91 (S): HA 4.149 4.149 4.359 -0.210 RESID 91 (S): C 177.325 177.325 175.499 1.826 RESID 91 (S): CA 61.794 61.794 61.441 0.353 RESID 91 (S): CB 62.276 62.276 62.421 -0.145 RESID 91 (S): H 8.612 8.612 8.360 0.252 RESID 92 (T): N 122.677 122.677 119.035 3.642 RESID 92 (T): HA 3.919 3.919 4.031 -0.112 RESID 92 (T): C 176.162 176.162 176.076 0.086 RESID 92 (T): CA 66.719 66.719 66.576 0.143 RESID 92 (T): CB 68.236 68.236 68.549 -0.313 RESID 92 (T): H 7.871 7.871 8.041 -0.170 RESID 93 (K): N 119.820 119.820 117.127 2.693 RESID 93 (K): HA 3.569 3.569 4.392 -0.823 RESID 93 (K): CA 60.652 60.652 57.706 2.946 RESID 93 (K): CB 33.728 33.728 31.520 2.208 RESID 93 (K): H 8.263 8.263 7.847 0.416 RESID 94 (T): N 113.759 113.759 117.225 -3.466 RESID 94 (T): HA 3.692 3.692 4.349 -0.657 RESID 94 (T): C 177.033 177.033 176.032 1.001 RESID 94 (T): CA 68.122 68.122 66.511 1.611 RESID 94 (T): CB 68.342 68.342 69.605 -1.263 RESID 94 (T): H 8.448 8.448 7.308 1.140 RESID 95 (S): N 117.547 117.547 118.099 -0.552 RESID 95 (S): HA 4.262 4.262 4.266 -0.004 RESID 95 (S): C 177.828 177.828 176.771 1.057 RESID 95 (S): CA 61.758 61.758 61.973 -0.215 RESID 95 (S): CB 62.667 62.667 62.811 -0.144 RESID 95 (S): H 8.173 8.173 8.453 -0.280 RESID 96 (S): N 121.366 121.366 119.148 2.218 RESID 96 (S): HA 4.035 4.035 4.344 -0.309 RESID 96 (S): CA 62.467 62.467 62.463 0.004 RESID 96 (S): CB 61.755 61.755 62.911 -1.156 RESID 96 (S): H 8.830 8.830 7.814 1.016 RESID 97 (I): N 121.943 121.943 122.170 -0.227 RESID 97 (I): HA 3.809 3.809 3.870 -0.061 RESID 97 (I): C 177.693 177.693 177.670 0.023 RESID 97 (I): CA 66.042 66.042 65.253 0.789 RESID 97 (I): CB 37.536 37.536 37.799 -0.263 RESID 97 (I): H 8.380 8.380 7.619 0.761 RESID 98 (A): N 122.507 122.507 122.792 -0.285 RESID 98 (A): HA 4.040 4.040 4.038 0.002 RESID 98 (A): C 180.740 180.740 179.652 1.088 RESID 98 (A): CA 56.388 56.388 55.569 0.819 RESID 98 (A): CB 18.154 18.154 17.961 0.193 RESID 98 (A): H 8.624 8.624 7.801 0.823 RESID 99 (S): N 115.850 115.850 114.164 1.686 RESID 99 (S): HA 4.325 4.325 4.207 0.118 RESID 99 (S): C 177.168 177.168 176.697 0.471 RESID 99 (S): CA 61.867 61.867 61.332 0.535 RESID 99 (S): CB 63.200 63.200 63.022 0.178 RESID 99 (S): H 8.667 8.667 8.367 0.300 RESID 100 (A): N 124.410 124.410 124.402 0.008 RESID 100 (A): HA 4.142 4.142 4.032 0.110 RESID 100 (A): CA 55.388 55.388 55.078 0.310 RESID 100 (A): CB 18.627 18.627 18.309 0.318 RESID 100 (A): H 8.744 8.744 7.774 0.970 RESID 101 (M): N 119.346 119.346 118.361 0.985 RESID 101 (M): HA 4.368 4.368 4.122 0.246 RESID 101 (M): CA 59.163 59.163 60.072 -0.909 RESID 101 (M): CB 33.233 33.233 33.052 0.181 RESID 101 (M): H 9.152 9.152 8.996 0.156 RESID 102 (S): N 117.124 117.124 115.640 1.484 RESID 102 (S): HA 4.382 4.382 4.386 -0.004 RESID 102 (S): CA 63.424 63.424 62.614 0.810 RESID 102 (S): CB 62.639 62.639 62.913 -0.274 RESID 102 (S): H 8.766 8.766 8.422 0.344 RESID 103 (N): N 118.601 118.601 119.695 -1.094 RESID 103 (N): HA 4.466 4.466 4.566 -0.100 RESID 103 (N): CA 56.639 56.639 55.912 0.727 RESID 103 (N): CB 38.307 38.307 38.622 -0.315 RESID 103 (N): H 8.298 8.298 8.022 0.276 RESID 104 (A): N 122.821 122.821 122.321 0.500 RESID 104 (A): HA 4.239 4.239 3.984 0.255 RESID 104 (A): C 181.701 181.701 179.913 1.788 RESID 104 (A): CA 55.272 55.272 54.551 0.721 RESID 104 (A): CB 18.174 18.174 17.852 0.322 RESID 104 (A): H 7.969 7.969 8.131 -0.162 RESID 105 (F): N 119.585 119.585 118.336 1.249 RESID 105 (F): HA 4.208 4.208 4.458 -0.250 RESID 105 (F): C 179.224 179.224 178.354 0.870 RESID 105 (F): CA 64.122 64.122 62.021 2.101 RESID 105 (F): CB 39.567 39.567 38.936 0.631 RESID 105 (F): H 8.647 8.647 8.215 0.432 RESID 106 (L): N 121.925 121.925 117.679 4.246 RESID 106 (L): HA 3.699 3.699 4.019 -0.321 RESID 106 (L): C 179.074 179.074 179.421 -0.347 RESID 106 (L): CA 59.055 59.055 57.624 1.431 RESID 106 (L): CB 41.462 41.462 41.195 0.267 RESID 106 (L): H 8.450 8.450 7.667 0.783 RESID 107 (Q): N 115.214 115.214 117.724 -2.510 RESID 107 (Q): HA 4.102 4.102 4.282 -0.180 RESID 107 (Q): C 176.822 176.822 177.648 -0.826 RESID 107 (Q): CA 57.586 57.586 57.965 -0.379 RESID 107 (Q): CB 29.279 29.279 28.634 0.645 RESID 107 (Q): H 8.444 8.444 7.943 0.501 RESID 108 (T): N 109.014 109.014 112.805 -3.791 RESID 108 (T): HA 4.369 4.369 4.356 0.013 RESID 108 (T): C 175.952 175.952 176.433 -0.481 RESID 108 (T): CA 63.658 63.658 64.115 -0.457 RESID 108 (T): CB 70.179 70.179 69.001 1.178 RESID 108 (T): H 7.631 7.631 7.934 -0.303 RESID 109 (T): N 110.844 110.844 113.243 -2.399 RESID 109 (T): HA 4.477 4.477 4.313 0.164 RESID 109 (T): C 176.162 176.162 176.287 -0.125 RESID 109 (T): CA 61.728 61.728 62.851 -1.123 RESID 109 (T): CB 70.659 70.659 69.790 0.869 RESID 109 (T): H 8.623 8.623 7.732 0.891 RESID 110 (G): N 109.549 109.549 109.716 -0.167 RESID 110 (G): C 172.889 172.889 173.250 -0.361 RESID 110 (G): CA 45.543 45.543 44.852 0.691 RESID 110 (G): H 8.113 8.113 8.304 -0.191 RESID 111 (V): N 118.903 118.903 118.312 0.591 RESID 111 (V): HA 4.256 4.256 4.420 -0.164 RESID 111 (V): C 174.421 174.421 173.465 0.956 RESID 111 (V): CA 60.761 60.761 60.594 0.167 RESID 111 (V): CB 35.510 35.510 34.968 0.542 RESID 111 (V): H 7.724 7.724 7.548 0.176 RESID 112 (V): N 124.398 124.398 124.138 0.260 RESID 112 (V): HA 3.233 3.233 4.145 -0.912 RESID 112 (V): C 174.646 174.646 175.186 -0.540 RESID 112 (V): CA 63.735 63.735 60.217 3.518 RESID 112 (V): CB 32.806 32.806 33.803 -0.997 RESID 112 (V): H 8.627 8.627 8.365 0.262 RESID 113 (N): HA 4.569 4.569 4.424 0.145 RESID 113 (N): CA 51.207 51.207 54.246 -3.039 RESID 113 (N): CB 38.381 38.381 38.532 -0.152 RESID 114 (Q): N 125.364 125.364 115.457 9.907 RESID 114 (Q): HA 3.940 3.940 4.084 -0.144 RESID 114 (Q): C 174.811 174.811 174.141 0.670 RESID 114 (Q): CA 59.636 59.636 57.943 1.693 RESID 114 (Q): CB 26.092 26.092 26.614 -0.522 RESID 114 (Q): H 8.731 8.731 7.879 0.852 RESID 115 (P): HA 4.268 4.268 4.289 -0.021 RESID 115 (P): CA 66.661 66.661 65.331 1.330 RESID 115 (P): CB 31.197 31.197 31.402 -0.205 RESID 116 (F): N 118.102 118.102 118.729 -0.627 RESID 116 (F): HA 4.261 4.261 4.220 0.041 RESID 116 (F): C 176.597 176.597 177.496 -0.899 RESID 116 (F): CA 61.290 61.290 61.540 -0.250 RESID 116 (F): CB 39.580 39.580 39.310 0.270 RESID 116 (F): H 7.712 7.712 8.066 -0.354 RESID 117 (I): N 118.950 118.950 117.238 1.712 RESID 117 (I): HA 3.654 3.654 3.955 -0.301 RESID 117 (I): C 178.789 178.789 177.792 0.997 RESID 117 (I): CA 64.640 64.640 62.914 1.726 RESID 117 (I): CB 36.514 36.514 36.836 -0.322 RESID 117 (I): H 7.747 7.747 8.118 -0.371 RESID 118 (N): N 119.204 119.204 118.329 0.875 RESID 118 (N): HA 4.367 4.367 4.552 -0.185 RESID 118 (N): C 177.033 177.033 177.941 -0.908 RESID 118 (N): CA 55.781 55.781 55.526 0.255 RESID 118 (N): CB 37.485 37.485 38.094 -0.609 RESID 118 (N): H 8.847 8.847 7.581 1.266 RESID 119 (E): N 120.684 120.684 120.066 0.618 RESID 119 (E): HA 3.965 3.965 4.172 -0.207 RESID 119 (E): C 178.564 178.564 178.574 -0.010 RESID 119 (E): CA 59.114 59.114 58.353 0.761 RESID 119 (E): CB 28.518 28.518 29.271 -0.753 RESID 119 (E): H 8.081 8.081 7.571 0.510 RESID 120 (I): N 118.037 118.037 119.463 -1.426 RESID 120 (I): HA 3.572 3.572 3.745 -0.173 RESID 120 (I): C 178.279 178.279 177.902 0.377 RESID 120 (I): CA 63.098 63.098 63.750 -0.652 RESID 120 (I): CB 35.252 35.252 36.372 -1.120 RESID 120 (I): H 7.948 7.948 7.387 0.561 RESID 121 (T): N 113.671 113.671 112.508 1.163 RESID 121 (T): HA 3.804 3.804 3.989 -0.185 RESID 121 (T): C 177.258 177.258 176.762 0.496 RESID 121 (T): CA 66.771 66.771 65.981 0.790 RESID 121 (T): CB 68.293 68.293 68.555 -0.262 RESID 121 (T): H 8.345 8.345 7.595 0.750 RESID 122 (Q): N 121.849 121.849 121.120 0.729 RESID 122 (Q): HA 3.999 3.999 4.055 -0.056 RESID 122 (Q): C 179.014 179.014 178.272 0.742 RESID 122 (Q): CA 58.766 58.766 58.523 0.243 RESID 122 (Q): CB 28.432 28.432 28.314 0.118 RESID 122 (Q): H 7.589 7.589 7.474 0.115 RESID 123 (L): N 120.855 120.855 120.378 0.477 RESID 123 (L): HA 3.418 3.418 3.613 -0.195 RESID 123 (L): C 178.354 178.354 178.905 -0.551 RESID 123 (L): CA 57.816 57.816 57.720 0.096 RESID 123 (L): CB 40.851 40.851 41.652 -0.801 RESID 123 (L): H 8.081 8.081 7.818 0.263 RESID 124 (V): N 115.864 115.864 117.785 -1.921 RESID 124 (V): HA 3.350 3.350 3.698 -0.348 RESID 124 (V): C 177.453 177.453 178.451 -0.998 RESID 124 (V): CA 67.473 67.473 66.437 1.036 RESID 124 (V): CB 31.606 31.606 31.516 0.090 RESID 124 (V): H 7.574 7.574 8.006 -0.432 RESID 125 (S): N 110.334 110.334 114.134 -3.800 RESID 125 (S): HA 4.054 4.054 4.267 -0.213 RESID 125 (S): C 175.937 175.937 176.184 -0.247 RESID 125 (S): CA 61.763 61.763 60.737 1.026 RESID 125 (S): CB 62.864 62.864 63.327 -0.463 RESID 125 (S): H 6.950 6.950 7.483 -0.533 RESID 126 (M): N 121.750 121.750 119.254 2.496 RESID 126 (M): HA 3.951 3.951 4.272 -0.321 RESID 126 (M): C 179.254 179.254 178.217 1.037 RESID 126 (M): CA 59.246 59.246 58.662 0.584 RESID 126 (M): CB 33.265 33.265 32.219 1.046 RESID 126 (M): H 8.113 8.113 7.730 0.383 RESID 127 (F): N 118.909 118.909 118.495 0.414 RESID 127 (F): HA 4.643 4.643 4.298 0.345 RESID 127 (F): C 178.128 178.128 177.327 0.801 RESID 127 (F): CA 56.759 56.759 59.574 -2.815 RESID 127 (F): CB 37.061 37.061 37.234 -0.173 RESID 127 (F): H 8.791 8.791 7.729 1.062 RESID 128 (A): N 122.620 122.620 121.802 0.818 RESID 128 (A): HA 4.176 4.176 3.998 0.178 RESID 128 (A): C 178.789 178.789 178.967 -0.178 RESID 128 (A): CA 54.665 54.665 54.803 -0.138 RESID 128 (A): CB 19.165 19.165 18.338 0.827 RESID 128 (A): H 8.235 8.235 7.963 0.272 RESID 129 (Q): N 116.507 116.507 116.961 -0.454 RESID 129 (Q): HA 4.225 4.225 4.214 0.011 RESID 129 (Q): C 177.258 177.258 178.112 -0.854 RESID 129 (Q): CA 57.018 57.018 57.705 -0.686 RESID 129 (Q): CB 29.125 29.125 28.709 0.416 RESID 129 (Q): H 7.715 7.715 7.653 0.062 RESID 130 (A): N 122.020 122.020 121.166 0.854 RESID 130 (A): HA 4.220 4.220 4.215 0.005 RESID 130 (A): C 178.564 178.564 178.842 -0.278 RESID 130 (A): CA 53.806 53.806 53.302 0.504 RESID 130 (A): CB 18.960 18.960 19.125 -0.166 RESID 130 (A): H 7.775 7.775 7.390 0.385 RESID 131 (G): N 106.006 106.006 106.111 -0.105 RESID 131 (G): C 173.970 173.970 175.406 -1.436 RESID 131 (G): CA 46.113 46.113 46.438 -0.325 RESID 131 (G): H 8.110 8.110 8.453 -0.343 RESID 132 (M): N 118.637 118.637 116.364 2.273 RESID 132 (M): HA 4.401 4.401 4.424 -0.023 RESID 132 (M): C 175.952 175.952 175.969 -0.017 RESID 132 (M): CA 56.375 56.375 55.632 0.743 RESID 132 (M): CB 32.939 32.939 30.645 2.293 RESID 132 (M): H 7.945 7.945 8.208 -0.263 RESID 133 (N): N 117.955 117.955 117.338 0.617 RESID 133 (N): HA 4.771 4.771 4.566 0.205 RESID 133 (N): C 174.646 174.646 176.014 -1.368 RESID 133 (N): CA 53.488 53.488 54.179 -0.692 RESID 133 (N): CB 39.376 39.376 37.945 1.431 RESID 133 (N): H 8.283 8.283 7.859 0.424 RESID 134 (D): N 120.891 120.891 121.546 -0.655 RESID 134 (D): HA 4.619 4.619 4.493 0.126 RESID 134 (D): C 176.162 176.162 176.762 -0.600 RESID 134 (D): CA 54.401 54.401 55.069 -0.668 RESID 134 (D): CB 41.173 41.173 41.806 -0.633 RESID 134 (D): H 8.192 8.192 7.737 0.455 RESID 135 (V): N 119.737 119.737 117.667 2.070 RESID 135 (V): HA 4.180 4.180 3.747 0.433 RESID 135 (V): C 176.162 176.162 175.719 0.443 RESID 135 (V): CA 62.146 62.146 62.792 -0.646 RESID 135 (V): CB 32.730 32.730 30.246 2.484 RESID 135 (V): H 8.056 8.056 7.730 0.326 RESID 136 (S): N 119.689 119.689 121.624 -1.935 RESID 136 (S): HA 4.427 4.427 4.436 -0.009 RESID 136 (S): C 173.325 173.325 174.437 -1.112 RESID 136 (S): CA 58.351 58.351 59.000 -0.649 RESID 136 (S): CB 64.031 64.031 60.983 3.049 RESID 136 (S): H 8.355 8.355 8.497 -0.142 N HA C CA CB H RESID 4 (N): -0.564 0.135 ----- -1.096 0.731 0.263 RESID 5 (S): 0.892 -0.313 ----- 0.588 0.184 0.159 RESID 6 (H): -4.275 -0.022 ----- -0.817 -1.986 -0.142 RESID 7 (T): 1.860 -0.193 1.496 1.047 0.758 0.149 RESID 8 (T): -0.439 -0.046 0.100 -0.878 -6.541 0.274 RESID 9 (P): ----- -0.343 ----- -1.290 -0.321 ----- RESID 10 (W): -2.513 -0.359 -0.174 0.294 -1.337 -0.489 RESID 11 (T): -2.300 -0.332 0.579 1.986 0.780 -0.271 RESID 12 (N): -2.764 -0.387 -0.632 0.992 -0.346 -0.062 RESID 13 (P): ----- -0.190 ----- 0.327 0.117 ----- RESID 14 (G): -0.200 ----- -0.429 0.253 ----- 0.374 RESID 15 (L): 0.549 -0.023 -0.427 0.952 0.650 -0.710 RESID 16 (A): 0.384 -0.067 -0.562 0.912 0.482 -0.303 RESID 17 (E): -0.891 -0.218 -0.436 0.575 -0.474 0.106 RESID 18 (N): -1.992 0.051 1.114 -0.525 -0.540 0.242 RESID 19 (F): 3.018 -0.199 -0.525 -0.063 0.834 0.257 RESID 20 (M): 0.485 -0.629 0.602 0.912 1.690 0.130 RESID 21 (N): -2.602 0.115 0.550 -1.267 -0.183 -0.243 RESID 22 (S): 1.552 -0.425 1.823 1.000 -0.553 0.183 RESID 23 (F): -0.342 -0.205 -1.223 1.164 -0.602 0.365 RESID 24 (M): 0.763 0.443 1.030 -0.685 0.938 -0.676 RESID 25 (Q): 0.394 0.073 1.126 -0.444 -0.100 0.381 RESID 26 (G): -0.643 ----- -0.170 0.138 ----- -0.242 RESID 27 (L): -0.509 -0.148 -0.028 0.785 0.415 -0.108 RESID 28 (S): -3.648 -0.187 -0.739 1.611 0.430 -0.532 RESID 29 (S): -1.107 0.115 0.031 -0.500 0.496 -0.121 RESID 30 (M): 0.486 -0.039 -1.322 2.250 -0.313 0.138 RESID 31 (P): ----- 0.241 ----- -1.385 0.857 ----- RESID 32 (G): -1.269 ----- -1.394 -0.380 ----- 0.439 RESID 33 (F): -2.059 0.370 0.305 -0.239 0.508 0.552 RESID 34 (T): -1.410 -0.258 -0.236 0.394 0.103 0.104 RESID 35 (A): -1.887 0.052 1.288 0.134 0.113 0.271 RESID 36 (S): -0.483 0.107 -0.164 -0.495 -0.050 -0.085 RESID 37 (Q): 1.425 -0.084 0.533 0.314 -0.924 0.005 RESID 38 (L): -2.259 -0.059 0.450 -0.088 -0.246 -0.209 RESID 39 (D): 3.143 0.096 1.320 -0.240 0.882 -0.279 RESID 40 (D): 4.819 -0.358 0.821 2.468 -2.295 0.786 RESID 41 (M): 0.285 -0.653 -0.192 1.679 2.195 -0.012 RESID 42 (S): -1.116 -0.113 1.059 0.429 0.276 0.476 RESID 43 (T): 0.207 -0.193 0.704 0.629 0.743 0.699 RESID 44 (I): -0.262 0.003 0.918 -0.798 -1.100 0.260 RESID 45 (A): 0.893 0.136 0.140 0.933 0.149 1.076 RESID 46 (Q): -0.205 0.030 0.687 0.857 -0.002 0.441 RESID 47 (S): -1.370 0.019 1.011 1.004 0.002 -0.117 RESID 48 (M): 2.328 0.069 -0.605 0.388 0.062 0.105 RESID 49 (V): 5.799 -0.238 0.077 1.546 1.514 0.882 RESID 50 (Q): -2.070 -0.075 0.558 0.002 -0.656 0.544 RESID 51 (S): -0.005 -0.302 -0.424 0.166 0.045 -0.097 RESID 52 (I): 0.771 -0.256 1.080 1.014 -0.225 -0.326 RESID 53 (Q): -0.169 -0.091 0.434 0.119 -0.077 0.419 RESID 54 (S): -2.612 0.085 0.092 -1.206 -0.057 0.205 RESID 55 (L): -0.430 -0.110 0.986 0.500 1.058 0.265 RESID 56 (A): -0.329 0.047 0.983 0.326 -0.324 0.513 RESID 57 (A): 2.780 0.094 -0.390 0.612 -0.498 0.037 RESID 58 (Q): -1.970 0.123 0.443 -0.258 1.752 -0.282 RESID 59 (G): 2.753 ----- -0.073 1.294 ----- 0.421 RESID 60 (R): -1.702 0.035 -0.681 1.492 1.894 -0.452 RESID 61 (T): -7.192 -0.235 -0.299 -0.016 -0.015 0.045 RESID 62 (S): -4.500 0.128 -0.413 -0.069 -1.357 -1.069 RESID 63 (P): ----- -0.030 ----- 0.543 0.152 ----- RESID 64 (N): -1.072 -0.150 ----- 0.505 0.427 -0.164 RESID 65 (K): -1.103 -0.333 0.243 1.960 0.929 0.040 RESID 66 (L): -2.175 0.077 0.339 0.075 -0.264 0.085 RESID 67 (Q): 5.080 -0.109 0.902 0.962 0.188 1.031 RESID 68 (A): -0.309 -0.171 0.518 0.521 0.129 -0.365 RESID 69 (L): 0.238 0.128 -0.233 -0.092 0.384 0.281 RESID 70 (N): 1.013 -0.031 -0.281 1.276 0.892 0.206 RESID 71 (M): -0.185 0.552 -0.290 -0.374 -1.318 -0.480 RESID 72 (A): 2.277 0.088 -0.612 0.031 0.731 -0.034 RESID 73 (F): -1.546 -0.406 -0.010 0.894 -0.007 0.094 RESID 74 (A): 1.906 -0.622 0.721 1.247 0.605 0.507 RESID 75 (S): 0.056 -0.510 ----- 1.680 -1.128 0.565 RESID 76 (S): 3.550 -0.853 ----- 2.962 0.085 0.740 RESID 77 (M): 0.939 -0.398 1.430 1.779 0.525 -0.159 RESID 78 (A): -3.734 -0.265 -0.742 -0.834 0.307 0.555 RESID 79 (E): 0.036 -0.218 0.363 0.652 1.256 0.514 RESID 80 (I): 1.394 -0.326 0.913 0.584 0.095 0.141 RESID 81 (A): -1.708 0.167 -1.850 0.490 0.619 0.570 RESID 82 (A): -6.696 0.093 -1.592 -1.096 2.448 -0.414 RESID 83 (S): -3.545 0.158 -0.842 -0.784 1.501 -0.407 RESID 84 (E): 0.287 0.213 0.642 0.073 -1.892 -0.002 RESID 85 (E): 5.328 -0.061 1.068 1.996 -2.382 0.399 RESID 86 (G): 3.433 ----- 0.325 -0.724 ----- 0.423 RESID 87 (G): -2.445 ----- 0.197 -0.684 ----- -0.209 RESID 88 (G): 2.921 ----- 0.827 0.211 ----- 1.291 RESID 89 (S): 0.900 -0.303 -1.236 1.813 -2.149 0.700 RESID 90 (L): 0.446 -0.026 0.789 -0.356 -0.382 0.383 RESID 91 (S): 3.119 -0.210 1.826 0.353 -0.145 0.252 RESID 92 (T): 3.642 -0.112 0.086 0.143 -0.313 -0.170 RESID 93 (K): 2.693 -0.823 ----- 2.946 2.208 0.416 RESID 94 (T): -3.466 -0.657 1.001 1.611 -1.263 1.140 RESID 95 (S): -0.552 -0.004 1.057 -0.215 -0.144 -0.280 RESID 96 (S): 2.218 -0.309 ----- 0.004 -1.156 1.016 RESID 97 (I): -0.227 -0.061 0.023 0.789 -0.263 0.761 RESID 98 (A): -0.285 0.002 1.088 0.819 0.193 0.823 RESID 99 (S): 1.686 0.118 0.471 0.535 0.178 0.300 RESID 100 (A): 0.008 0.110 ----- 0.310 0.318 0.970 RESID 101 (M): 0.985 0.246 ----- -0.909 0.181 0.156 RESID 102 (S): 1.484 -0.004 ----- 0.810 -0.274 0.344 RESID 103 (N): -1.094 -0.100 ----- 0.727 -0.315 0.276 RESID 104 (A): 0.500 0.255 1.788 0.721 0.322 -0.162 RESID 105 (F): 1.249 -0.250 0.870 2.101 0.631 0.432 RESID 106 (L): 4.246 -0.321 -0.347 1.431 0.267 0.783 RESID 107 (Q): -2.510 -0.180 -0.826 -0.379 0.645 0.501 RESID 108 (T): -3.791 0.013 -0.481 -0.457 1.178 -0.303 RESID 109 (T): -2.399 0.164 -0.125 -1.123 0.869 0.891 RESID 110 (G): -0.167 ----- -0.361 0.691 ----- -0.191 RESID 111 (V): 0.591 -0.164 0.956 0.167 0.542 0.176 RESID 112 (V): 0.260 -0.912 -0.540 3.518 -0.997 0.262 RESID 113 (N): ----- 0.145 ----- -3.039 -0.152 ----- RESID 114 (Q): 9.907 -0.144 0.670 1.693 -0.522 0.852 RESID 115 (P): ----- -0.021 ----- 1.330 -0.205 ----- RESID 116 (F): -0.627 0.041 -0.899 -0.250 0.270 -0.354 RESID 117 (I): 1.712 -0.301 0.997 1.726 -0.322 -0.371 RESID 118 (N): 0.875 -0.185 -0.908 0.255 -0.609 1.266 RESID 119 (E): 0.618 -0.207 -0.010 0.761 -0.753 0.510 RESID 120 (I): -1.426 -0.173 0.377 -0.652 -1.120 0.561 RESID 121 (T): 1.163 -0.185 0.496 0.790 -0.262 0.750 RESID 122 (Q): 0.729 -0.056 0.742 0.243 0.118 0.115 RESID 123 (L): 0.477 -0.195 -0.551 0.096 -0.801 0.263 RESID 124 (V): -1.921 -0.348 -0.998 1.036 0.090 -0.432 RESID 125 (S): -3.800 -0.213 -0.247 1.026 -0.463 -0.533 RESID 126 (M): 2.496 -0.321 1.037 0.584 1.046 0.383 RESID 127 (F): 0.414 0.345 0.801 -2.815 -0.173 1.062 RESID 128 (A): 0.818 0.178 -0.178 -0.138 0.827 0.272 RESID 129 (Q): -0.454 0.011 -0.854 -0.686 0.416 0.062 RESID 130 (A): 0.854 0.005 -0.278 0.504 -0.166 0.385 RESID 131 (G): -0.105 ----- -1.436 -0.325 ----- -0.343 RESID 132 (M): 2.273 -0.023 -0.017 0.743 2.293 -0.263 RESID 133 (N): 0.617 0.205 -1.368 -0.692 1.431 0.424 RESID 134 (D): -0.655 0.126 -0.600 -0.668 -0.633 0.455 RESID 135 (V): 2.070 0.433 0.443 -0.646 2.484 0.326 RESID 136 (S): -1.935 -0.009 -1.112 -0.649 3.049 -0.142 DATA CS_STAT_INFO N RMS: 2.377 ppm Count: 128 Average Difference: -0.046 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 144 Average Difference: 0.077 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.810 ppm Count: 115 Average Difference: -0.130 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 134 Average Difference: -0.376 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 124 Average Difference: -0.079 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 128 Average Difference: -0.197 +/- 0.446 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 111.267 -0.271 RESID 3 (G): CA 45.476 45.476 44.650 0.826 RESID 3 (G): H 8.591 8.591 8.055 0.536 RESID 4 (N): N 118.637 118.637 119.850 -1.213 RESID 4 (N): HA 4.728 4.728 4.260 0.468 RESID 4 (N): CA 53.170 53.170 53.351 -0.181 RESID 4 (N): CB 39.064 39.064 37.296 1.768 RESID 4 (N): H 8.318 8.318 8.675 -0.357 RESID 5 (S): N 116.285 116.285 114.418 1.867 RESID 5 (S): HA 4.352 4.352 4.247 0.105 RESID 5 (S): CA 58.593 58.593 58.963 -0.370 RESID 5 (S): CB 63.633 63.633 63.582 0.051 RESID 5 (S): H 8.280 8.280 7.906 0.374 RESID 6 (H): N 119.777 119.777 125.212 -5.435 RESID 6 (H): HA 4.738 4.738 4.719 0.019 RESID 6 (H): CA 55.344 55.344 54.473 0.871 RESID 6 (H): CB 29.328 29.328 31.520 -2.192 RESID 6 (H): H 8.460 8.460 8.296 0.164 RESID 7 (T): N 115.111 115.111 115.474 -0.363 RESID 7 (T): HA 4.217 4.217 4.135 0.082 RESID 7 (T): C 173.970 173.970 173.641 0.329 RESID 7 (T): CA 62.118 62.118 62.292 -0.174 RESID 7 (T): CB 69.871 69.871 69.254 0.617 RESID 7 (T): H 8.202 8.202 8.370 -0.168 RESID 8 (T): N 113.695 113.695 117.430 -3.735 RESID 8 (T): HA 4.439 4.439 4.276 0.163 RESID 8 (T): C 172.664 172.664 172.365 0.299 RESID 8 (T): CA 58.847 58.847 59.413 -0.566 RESID 8 (T): CB 62.183 62.183 68.767 -6.584 RESID 8 (T): H 8.113 8.113 7.715 0.398 RESID 9 (P): HA 3.965 3.965 4.326 -0.361 RESID 9 (P): CA 63.436 63.436 63.794 -0.358 RESID 9 (P): CB 31.171 31.171 31.019 0.152 RESID 10 (W): N 108.872 108.872 112.231 -3.359 RESID 10 (W): HA 4.589 4.589 5.094 -0.505 RESID 10 (W): C 175.817 175.817 175.549 0.268 RESID 10 (W): CA 55.172 55.172 55.185 -0.013 RESID 10 (W): CB 26.975 26.975 28.049 -1.074 RESID 10 (W): H 6.511 6.511 6.955 -0.444 RESID 11 (T): N 113.736 113.736 116.489 -2.753 RESID 11 (T): HA 3.899 3.899 4.142 -0.243 RESID 11 (T): C 173.970 173.970 174.037 -0.067 RESID 11 (T): CA 65.731 65.731 64.925 0.806 RESID 11 (T): CB 69.609 69.609 68.580 1.029 RESID 11 (T): H 7.310 7.310 7.597 -0.287 RESID 12 (N): N 112.814 112.814 115.481 -2.667 RESID 12 (N): HA 4.672 4.672 5.043 -0.371 RESID 12 (N): C 172.889 172.889 173.057 -0.168 RESID 12 (N): CA 52.128 52.128 51.379 0.749 RESID 12 (N): CB 38.699 38.699 38.358 0.341 RESID 12 (N): H 7.234 7.234 7.466 -0.232 RESID 13 (P): HA 4.082 4.082 4.235 -0.153 RESID 13 (P): CA 65.642 65.642 66.062 -0.420 RESID 13 (P): CB 32.053 32.053 31.916 0.137 RESID 14 (G): N 107.424 107.424 106.687 0.737 RESID 14 (G): C 175.952 175.952 176.324 -0.372 RESID 14 (G): CA 47.190 47.190 46.976 0.214 RESID 14 (G): H 8.288 8.288 7.854 0.434 RESID 15 (L): N 122.906 122.906 121.867 1.039 RESID 15 (L): HA 4.030 4.030 3.913 0.117 RESID 15 (L): C 178.564 178.564 179.164 -0.600 RESID 15 (L): CA 57.876 57.876 57.137 0.739 RESID 15 (L): CB 42.316 42.316 41.657 0.659 RESID 15 (L): H 7.956 7.956 8.684 -0.728 RESID 16 (A): N 122.949 122.949 122.545 0.404 RESID 16 (A): HA 4.105 4.105 4.348 -0.243 RESID 16 (A): C 179.104 179.104 179.633 -0.529 RESID 16 (A): CA 55.980 55.980 54.736 1.244 RESID 16 (A): CB 19.135 19.135 18.866 0.269 RESID 16 (A): H 7.598 7.598 7.568 0.030 RESID 17 (E): N 116.632 116.632 116.243 0.389 RESID 17 (E): HA 3.820 3.820 4.110 -0.290 RESID 17 (E): C 177.993 177.993 178.885 -0.892 RESID 17 (E): CA 59.049 59.049 58.373 0.676 RESID 17 (E): CB 28.721 28.721 29.501 -0.780 RESID 17 (E): H 8.097 8.097 8.345 -0.248 RESID 18 (N): N 117.645 117.645 117.982 -0.337 RESID 18 (N): HA 4.427 4.427 4.637 -0.210 RESID 18 (N): C 178.347 178.347 176.613 1.734 RESID 18 (N): CA 56.094 56.094 54.718 1.375 RESID 18 (N): CB 38.124 38.124 38.378 -0.254 RESID 18 (N): H 8.196 8.196 8.130 0.066 RESID 19 (F): N 123.188 123.188 123.066 0.122 RESID 19 (F): HA 3.951 3.951 4.170 -0.218 RESID 19 (F): C 176.837 176.837 176.609 0.228 RESID 19 (F): CA 61.897 61.897 61.779 0.118 RESID 19 (F): CB 39.729 39.729 39.268 0.461 RESID 19 (F): H 8.868 8.868 7.610 1.258 RESID 20 (M): N 118.140 118.140 115.218 2.922 RESID 20 (M): HA 3.303 3.303 3.586 -0.283 RESID 20 (M): C 178.924 178.924 177.539 1.385 RESID 20 (M): CA 60.043 60.043 57.067 2.976 RESID 20 (M): CB 33.527 33.527 30.108 3.418 RESID 20 (M): H 7.644 7.644 7.774 -0.130 RESID 21 (N): N 116.213 116.213 120.777 -4.564 RESID 21 (N): HA 4.453 4.453 4.439 0.014 RESID 21 (N): C 178.249 178.249 177.822 0.427 RESID 21 (N): CA 55.949 55.949 56.603 -0.654 RESID 21 (N): CB 38.097 38.097 38.249 -0.152 RESID 21 (N): H 8.169 8.169 7.781 0.388 RESID 22 (S): N 117.086 117.086 115.377 1.709 RESID 22 (S): HA 4.152 4.152 4.162 -0.010 RESID 22 (S): C 178.143 178.143 174.960 3.183 RESID 22 (S): CA 62.154 62.154 61.382 0.772 RESID 22 (S): CB 62.709 62.709 63.037 -0.328 RESID 22 (S): H 8.650 8.650 8.213 0.437 RESID 23 (F): N 124.044 124.044 121.996 2.048 RESID 23 (F): HA 3.868 3.868 4.281 -0.413 RESID 23 (F): C 175.652 175.652 176.670 -1.018 RESID 23 (F): CA 62.118 62.118 60.197 1.921 RESID 23 (F): CB 38.250 38.250 39.736 -1.486 RESID 23 (F): H 8.394 8.394 7.309 1.085 RESID 24 (M): N 117.794 117.794 117.135 0.659 RESID 24 (M): HA 4.177 4.177 3.863 0.314 RESID 24 (M): C 179.797 179.797 178.396 1.401 RESID 24 (M): CA 56.498 56.498 56.487 0.011 RESID 24 (M): CB 31.903 31.903 31.349 0.554 RESID 24 (M): H 7.781 7.781 8.322 -0.541 RESID 25 (Q): N 119.477 119.477 117.632 1.845 RESID 25 (Q): HA 3.964 3.964 4.165 -0.201 RESID 25 (Q): C 179.870 179.870 177.592 2.278 RESID 25 (Q): CA 58.748 58.748 58.034 0.714 RESID 25 (Q): CB 28.384 28.384 28.225 0.159 RESID 25 (Q): H 8.233 8.233 7.937 0.296 RESID 26 (G): N 107.052 107.052 106.786 0.266 RESID 26 (G): C 176.387 176.387 175.247 1.140 RESID 26 (G): CA 46.673 46.673 44.754 1.919 RESID 26 (G): H 7.936 7.936 7.792 0.144 RESID 27 (L): N 122.471 122.471 123.635 -1.164 RESID 27 (L): HA 3.718 3.718 4.037 -0.319 RESID 27 (L): C 178.564 178.564 177.797 0.767 RESID 27 (L): CA 57.193 57.193 56.046 1.147 RESID 27 (L): CB 41.693 41.693 41.546 0.147 RESID 27 (L): H 8.157 8.157 7.679 0.478 RESID 28 (S): N 109.215 109.215 113.358 -4.143 RESID 28 (S): HA 4.064 4.064 4.256 -0.192 RESID 28 (S): C 174.421 174.421 175.290 -0.869 RESID 28 (S): CA 61.444 61.444 60.472 0.972 RESID 28 (S): CB 63.210 63.210 63.121 0.089 RESID 28 (S): H 7.469 7.469 7.738 -0.269 RESID 29 (S): N 114.308 114.308 115.787 -1.479 RESID 29 (S): HA 4.667 4.667 4.616 0.051 RESID 29 (S): C 173.970 173.970 173.590 0.380 RESID 29 (S): CA 57.914 57.914 58.203 -0.289 RESID 29 (S): CB 64.359 64.359 63.817 0.542 RESID 29 (S): H 7.383 7.383 7.545 -0.162 RESID 30 (M): N 122.604 122.604 122.513 0.091 RESID 30 (M): HA 4.882 4.882 4.960 -0.078 RESID 30 (M): C 174.195 174.195 174.277 -0.082 RESID 30 (M): CA 53.753 53.753 51.779 1.974 RESID 30 (M): CB 32.013 32.013 32.548 -0.535 RESID 30 (M): H 7.804 7.804 7.619 0.185 RESID 31 (P): HA 4.666 4.666 4.575 0.091 RESID 31 (P): CA 63.697 63.697 63.017 0.680 RESID 31 (P): CB 32.953 32.953 33.065 -0.112 RESID 32 (G): N 104.648 104.648 107.129 -2.481 RESID 32 (G): C 172.454 172.454 173.829 -1.375 RESID 32 (G): CA 45.421 45.421 44.990 0.431 RESID 32 (G): H 8.363 8.363 8.656 -0.293 RESID 33 (F): N 116.917 116.917 123.593 -6.676 RESID 33 (F): HA 5.287 5.287 4.658 0.629 RESID 33 (F): C 176.387 176.387 175.845 0.542 RESID 33 (F): CA 56.902 56.902 57.894 -0.992 RESID 33 (F): CB 42.290 42.290 39.380 2.910 RESID 33 (F): H 8.118 8.118 7.536 0.582 RESID 34 (T): N 113.457 113.457 114.821 -1.364 RESID 34 (T): HA 4.494 4.494 4.485 0.009 RESID 34 (T): C 175.066 175.066 175.746 -0.680 RESID 34 (T): CA 59.946 59.946 60.060 -0.114 RESID 34 (T): CB 70.967 70.967 71.549 -0.582 RESID 34 (T): H 8.727 8.727 8.370 0.357 RESID 35 (A): N 122.737 122.737 126.635 -3.898 RESID 35 (A): HA 4.085 4.085 4.056 0.029 RESID 35 (A): C 180.755 180.755 179.665 1.090 RESID 35 (A): CA 55.523 55.523 54.995 0.528 RESID 35 (A): CB 18.070 18.070 18.009 0.061 RESID 35 (A): H 8.913 8.913 8.866 0.047 RESID 36 (S): N 113.331 113.331 112.143 1.188 RESID 36 (S): HA 4.244 4.244 4.317 -0.073 RESID 36 (S): C 177.033 177.033 176.671 0.362 RESID 36 (S): CA 61.453 61.453 61.134 0.319 RESID 36 (S): CB 62.529 62.529 62.557 -0.028 RESID 36 (S): H 8.347 8.347 8.250 0.097 RESID 37 (Q): N 122.548 122.548 120.614 1.934 RESID 37 (Q): HA 4.059 4.059 4.536 -0.477 RESID 37 (Q): C 179.149 179.149 178.391 0.758 RESID 37 (Q): CA 58.967 58.967 56.702 2.265 RESID 37 (Q): CB 28.021 28.021 28.830 -0.809 RESID 37 (Q): H 7.500 7.500 7.854 -0.354 RESID 38 (L): N 117.948 117.948 120.838 -2.890 RESID 38 (L): HA 3.892 3.892 4.008 -0.116 RESID 38 (L): C 179.675 179.675 178.358 1.317 RESID 38 (L): CA 57.959 57.959 58.475 -0.516 RESID 38 (L): CB 41.493 41.493 41.417 0.076 RESID 38 (L): H 8.217 8.217 7.763 0.454 RESID 39 (D): N 120.923 120.923 120.065 0.858 RESID 39 (D): HA 4.411 4.411 4.241 0.170 RESID 39 (D): C 179.224 179.224 178.023 1.201 RESID 39 (D): CA 57.606 57.606 58.150 -0.544 RESID 39 (D): CB 41.828 41.828 40.565 1.263 RESID 39 (D): H 8.192 8.192 7.917 0.275 RESID 40 (D): N 123.608 123.608 119.349 4.259 RESID 40 (D): HA 4.217 4.217 4.472 -0.255 RESID 40 (D): C 179.600 179.600 178.689 0.911 RESID 40 (D): CA 58.640 58.640 56.933 1.707 RESID 40 (D): CB 39.312 39.312 40.883 -1.571 RESID 40 (D): H 8.366 8.366 7.754 0.612 RESID 41 (M): N 118.772 118.772 118.800 -0.028 RESID 41 (M): HA 3.638 3.638 4.206 -0.568 RESID 41 (M): C 177.693 177.693 178.429 -0.736 RESID 41 (M): CA 60.513 60.513 59.105 1.408 RESID 41 (M): CB 34.320 34.320 32.619 1.701 RESID 41 (M): H 8.423 8.423 7.446 0.977 RESID 42 (S): N 115.040 115.040 115.099 -0.059 RESID 42 (S): HA 4.168 4.168 4.295 -0.127 RESID 42 (S): C 177.483 177.483 176.643 0.840 RESID 42 (S): CA 61.923 61.923 61.649 0.274 RESID 42 (S): CB 63.084 63.084 62.743 0.341 RESID 42 (S): H 8.901 8.901 8.813 0.088 RESID 43 (T): N 118.747 118.747 118.582 0.165 RESID 43 (T): HA 3.914 3.914 4.078 -0.164 RESID 43 (T): C 177.258 177.258 176.660 0.598 RESID 43 (T): CA 67.017 67.017 67.095 -0.078 RESID 43 (T): CB 69.500 69.500 68.583 0.917 RESID 43 (T): H 8.479 8.479 7.680 0.799 RESID 44 (I): N 121.898 121.898 121.229 0.669 RESID 44 (I): HA 3.703 3.703 3.844 -0.141 RESID 44 (I): C 178.564 178.564 177.202 1.362 RESID 44 (I): CA 64.064 64.064 64.561 -0.497 RESID 44 (I): CB 36.209 36.209 37.512 -1.303 RESID 44 (I): H 7.807 7.807 7.553 0.254 RESID 45 (A): N 124.002 124.002 123.074 0.928 RESID 45 (A): HA 4.042 4.042 3.916 0.126 RESID 45 (A): C 179.404 179.404 179.782 -0.378 RESID 45 (A): CA 56.541 56.541 55.657 0.884 RESID 45 (A): CB 18.458 18.458 18.152 0.306 RESID 45 (A): H 9.145 9.145 8.188 0.957 RESID 46 (Q): N 115.753 115.753 116.995 -1.242 RESID 46 (Q): HA 4.023 4.023 4.088 -0.065 RESID 46 (Q): C 179.014 179.014 178.499 0.515 RESID 46 (Q): CA 58.953 58.953 58.443 0.510 RESID 46 (Q): CB 28.400 28.400 28.383 0.017 RESID 46 (Q): H 8.459 8.459 8.050 0.409 RESID 47 (S): N 116.041 116.041 116.551 -0.510 RESID 47 (S): HA 4.258 4.258 4.164 0.094 RESID 47 (S): C 177.483 177.483 176.905 0.578 RESID 47 (S): CA 62.328 62.328 61.811 0.517 RESID 47 (S): CB 63.154 63.154 63.091 0.063 RESID 47 (S): H 7.961 7.961 8.061 -0.100 RESID 48 (M): N 122.349 122.349 119.440 2.909 RESID 48 (M): HA 4.376 4.376 4.356 0.020 RESID 48 (M): C 177.798 177.798 178.425 -0.627 RESID 48 (M): CA 58.198 58.198 57.553 0.645 RESID 48 (M): CB 32.102 32.102 31.915 0.187 RESID 48 (M): H 8.508 8.508 8.484 0.024 RESID 49 (V): N 122.061 122.061 116.614 5.447 RESID 49 (V): HA 3.442 3.442 3.726 -0.284 RESID 49 (V): C 177.910 177.910 178.087 -0.177 RESID 49 (V): CA 67.923 67.923 66.187 1.736 RESID 49 (V): CB 31.759 31.759 30.006 1.753 RESID 49 (V): H 8.541 8.541 7.549 0.992 RESID 50 (Q): N 118.465 118.465 120.399 -1.934 RESID 50 (Q): HA 4.057 4.057 3.996 0.061 RESID 50 (Q): C 179.449 179.449 178.773 0.676 RESID 50 (Q): CA 59.025 59.025 59.199 -0.174 RESID 50 (Q): CB 28.007 28.007 27.872 0.135 RESID 50 (Q): H 8.165 8.165 8.489 -0.324 RESID 51 (S): N 117.659 117.659 117.145 0.514 RESID 51 (S): HA 3.854 3.854 4.161 -0.307 RESID 51 (S): C 176.374 176.374 176.891 -0.517 RESID 51 (S): CA 62.642 62.642 62.356 0.286 RESID 51 (S): CB 63.039 63.039 62.882 0.157 RESID 51 (S): H 8.199 8.199 7.872 0.327 RESID 52 (I): N 122.930 122.930 121.666 1.264 RESID 52 (I): HA 3.380 3.380 3.633 -0.253 RESID 52 (I): C 178.684 178.684 177.744 0.940 RESID 52 (I): CA 66.315 66.315 65.021 1.294 RESID 52 (I): CB 37.548 37.548 37.863 -0.315 RESID 52 (I): H 8.068 8.068 8.045 0.023 RESID 53 (Q): N 118.774 118.774 118.868 -0.094 RESID 53 (Q): HA 3.913 3.913 4.036 -0.123 RESID 53 (Q): C 179.014 179.014 178.373 0.641 RESID 53 (Q): CA 59.168 59.168 58.909 0.259 RESID 53 (Q): CB 28.017 28.017 28.299 -0.282 RESID 53 (Q): H 8.459 8.459 8.514 -0.055 RESID 54 (S): N 115.452 115.452 116.668 -1.216 RESID 54 (S): HA 4.294 4.294 4.254 0.040 RESID 54 (S): C 176.822 176.822 176.107 0.715 RESID 54 (S): CA 61.276 61.276 61.889 -0.613 RESID 54 (S): CB 62.873 62.873 62.873 -0.000 RESID 54 (S): H 8.330 8.330 8.178 0.151 RESID 55 (L): N 121.066 121.066 121.237 -0.171 RESID 55 (L): HA 3.981 3.981 4.212 -0.231 RESID 55 (L): C 179.434 179.434 177.950 1.484 RESID 55 (L): CA 57.976 57.976 57.021 0.955 RESID 55 (L): CB 42.606 42.606 41.685 0.921 RESID 55 (L): H 8.211 8.211 7.558 0.653 RESID 56 (A): N 122.497 122.497 122.291 0.206 RESID 56 (A): HA 4.149 4.149 4.107 0.042 RESID 56 (A): C 180.530 180.530 179.402 1.128 RESID 56 (A): CA 55.069 55.069 54.487 0.582 RESID 56 (A): CB 17.962 17.962 18.320 -0.358 RESID 56 (A): H 8.902 8.902 7.792 1.110 RESID 57 (A): N 122.922 122.922 119.844 3.078 RESID 57 (A): HA 4.157 4.157 4.094 0.063 RESID 57 (A): C 179.344 179.344 179.333 0.011 RESID 57 (A): CA 54.998 54.998 54.304 0.694 RESID 57 (A): CB 18.029 18.029 18.537 -0.508 RESID 57 (A): H 8.140 8.140 8.098 0.042 RESID 58 (Q): N 113.359 113.359 116.776 -3.417 RESID 58 (Q): HA 4.362 4.362 4.332 0.030 RESID 58 (Q): C 176.612 176.612 176.770 -0.158 RESID 58 (Q): CA 55.598 55.598 55.739 -0.141 RESID 58 (Q): CB 31.075 31.075 29.598 1.477 RESID 58 (Q): H 7.415 7.415 7.905 -0.490 RESID 59 (G): N 109.012 109.012 107.507 1.505 RESID 59 (G): C 174.856 174.856 174.693 0.163 RESID 59 (G): CA 46.761 46.761 45.097 1.664 RESID 59 (G): H 7.979 7.979 8.095 -0.115 RESID 60 (R): N 115.906 115.906 119.638 -3.732 RESID 60 (R): HA 4.602 4.602 4.423 0.179 RESID 60 (R): C 175.847 175.847 175.342 0.505 RESID 60 (R): CA 55.808 55.808 55.263 0.545 RESID 60 (R): CB 32.406 32.406 30.073 2.333 RESID 60 (R): H 8.126 8.126 8.342 -0.216 RESID 61 (T): N 107.985 107.985 114.085 -6.100 RESID 61 (T): HA 4.125 4.125 4.389 -0.264 RESID 61 (T): C 173.654 173.654 174.080 -0.426 RESID 61 (T): CA 62.194 62.194 62.401 -0.207 RESID 61 (T): CB 69.512 69.512 69.055 0.457 RESID 61 (T): H 7.663 7.663 7.844 -0.181 RESID 62 (S): N 113.733 113.733 122.090 -8.357 RESID 62 (S): HA 4.973 4.973 4.982 -0.009 RESID 62 (S): C 173.207 173.207 173.534 -0.327 RESID 62 (S): CA 56.343 56.343 55.967 0.376 RESID 62 (S): CB 63.992 63.992 65.692 -1.700 RESID 62 (S): H 7.057 7.057 8.164 -1.107 RESID 63 (P): HA 4.702 4.702 4.816 -0.114 RESID 63 (P): CA 66.300 66.300 65.611 0.689 RESID 63 (P): CB 32.236 32.236 32.262 -0.026 RESID 64 (N): N 114.886 114.886 117.115 -2.229 RESID 64 (N): HA 4.402 4.402 4.458 -0.056 RESID 64 (N): CA 56.251 56.251 56.267 -0.016 RESID 64 (N): CB 38.037 38.037 37.636 0.401 RESID 64 (N): H 8.642 8.642 8.864 -0.222 RESID 65 (K): N 119.774 119.774 120.537 -0.763 RESID 65 (K): HA 3.806 3.806 4.047 -0.241 RESID 65 (K): C 178.999 178.999 178.260 0.739 RESID 65 (K): CA 60.878 60.878 58.930 1.948 RESID 65 (K): CB 33.237 33.237 32.260 0.977 RESID 65 (K): H 7.882 7.882 7.512 0.370 RESID 66 (L): N 117.686 117.686 118.265 -0.579 RESID 66 (L): HA 4.022 4.022 4.078 -0.056 RESID 66 (L): C 178.928 178.928 179.479 -0.551 RESID 66 (L): CA 57.917 57.917 57.292 0.625 RESID 66 (L): CB 41.533 41.533 41.977 -0.444 RESID 66 (L): H 8.666 8.666 8.398 0.268 RESID 67 (Q): N 124.469 124.469 120.107 4.362 RESID 67 (Q): HA 3.292 3.292 3.515 -0.223 RESID 67 (Q): C 178.789 178.789 177.943 0.846 RESID 67 (Q): CA 59.891 59.891 58.403 1.488 RESID 67 (Q): CB 28.159 28.159 28.005 0.154 RESID 67 (Q): H 8.997 8.997 8.116 0.881 RESID 68 (A): N 121.986 121.986 121.463 0.523 RESID 68 (A): HA 3.810 3.810 4.141 -0.331 RESID 68 (A): C 180.320 180.320 177.716 2.604 RESID 68 (A): CA 55.503 55.503 53.945 1.558 RESID 68 (A): CB 18.212 18.212 18.472 -0.260 RESID 68 (A): H 7.427 7.427 7.774 -0.347 RESID 69 (L): N 118.881 118.881 117.060 1.821 RESID 69 (L): HA 4.052 4.052 4.541 -0.489 RESID 69 (L): C 178.864 178.864 176.447 2.417 RESID 69 (L): CA 57.747 57.747 54.343 3.405 RESID 69 (L): CB 41.894 41.894 42.415 -0.521 RESID 69 (L): H 8.143 8.143 7.231 0.912 RESID 70 (N): N 119.848 119.848 118.340 1.508 RESID 70 (N): HA 4.391 4.391 4.712 -0.321 RESID 70 (N): C 177.483 177.483 176.697 0.786 RESID 70 (N): CA 57.784 57.784 55.471 2.313 RESID 70 (N): CB 39.472 39.472 40.346 -0.874 RESID 70 (N): H 8.456 8.456 7.815 0.641 RESID 71 (M): N 118.843 118.843 119.519 -0.676 RESID 71 (M): HA 4.769 4.769 4.431 0.338 RESID 71 (M): C 178.279 178.279 177.502 0.777 RESID 71 (M): CA 56.415 56.415 58.910 -2.494 RESID 71 (M): CB 29.788 29.788 32.593 -2.805 RESID 71 (M): H 7.757 7.757 7.617 0.140 RESID 72 (A): N 126.265 126.265 121.608 4.657 RESID 72 (A): HA 4.242 4.242 4.160 0.082 RESID 72 (A): C 179.059 179.059 179.071 -0.012 RESID 72 (A): CA 55.126 55.126 54.793 0.333 RESID 72 (A): CB 18.923 18.923 18.262 0.661 RESID 72 (A): H 8.559 8.559 8.433 0.126 RESID 73 (F): N 118.887 118.887 119.983 -1.096 RESID 73 (F): HA 4.063 4.063 4.653 -0.590 RESID 73 (F): C 177.258 177.258 176.932 0.326 RESID 73 (F): CA 61.072 61.072 60.102 0.970 RESID 73 (F): CB 39.305 39.305 39.487 -0.182 RESID 73 (F): H 8.337 8.337 7.602 0.735 RESID 74 (A): N 122.360 122.360 121.897 0.463 RESID 74 (A): HA 3.231 3.231 3.794 -0.563 RESID 74 (A): C 179.374 179.374 179.219 0.155 RESID 74 (A): CA 55.816 55.816 54.733 1.083 RESID 74 (A): CB 18.881 18.881 18.492 0.389 RESID 74 (A): H 8.540 8.540 7.760 0.780 RESID 75 (S): N 112.265 112.265 114.079 -1.814 RESID 75 (S): HA 3.858 3.858 4.269 -0.411 RESID 75 (S): CA 62.251 62.251 61.361 0.890 RESID 75 (S): CB 62.874 62.874 63.453 -0.579 RESID 75 (S): H 8.859 8.859 8.498 0.361 RESID 76 (S): N 118.859 118.859 119.356 -0.497 RESID 76 (S): HA 3.964 3.964 4.411 -0.447 RESID 76 (S): CA 63.066 63.066 60.947 2.119 RESID 76 (S): CB 63.377 63.377 62.941 0.435 RESID 76 (S): H 8.065 8.065 7.624 0.441 RESID 77 (M): N 120.030 120.030 119.986 0.044 RESID 77 (M): HA 4.234 4.234 4.054 0.180 RESID 77 (M): C 178.354 178.354 178.228 0.126 RESID 77 (M): CA 57.167 57.167 56.322 0.845 RESID 77 (M): CB 32.728 32.728 30.853 1.875 RESID 77 (M): H 7.397 7.397 7.980 -0.583 RESID 78 (A): N 119.880 119.880 122.586 -2.706 RESID 78 (A): HA 3.903 3.903 4.206 -0.303 RESID 78 (A): C 178.354 178.354 179.203 -0.849 RESID 78 (A): CA 55.140 55.140 55.323 -0.183 RESID 78 (A): CB 19.101 19.101 18.652 0.449 RESID 78 (A): H 7.908 7.908 7.426 0.482 RESID 79 (E): N 117.907 117.907 118.740 -0.833 RESID 79 (E): HA 3.939 3.939 3.959 -0.020 RESID 79 (E): C 178.894 178.894 178.750 0.144 RESID 79 (E): CA 59.700 59.700 58.932 0.768 RESID 79 (E): CB 29.647 29.647 28.914 0.733 RESID 79 (E): H 8.576 8.576 8.187 0.389 RESID 80 (I): N 121.918 121.918 121.048 0.870 RESID 80 (I): HA 3.602 3.602 3.696 -0.094 RESID 80 (I): C 179.014 179.014 177.997 1.017 RESID 80 (I): CA 65.131 65.131 64.858 0.273 RESID 80 (I): CB 37.625 37.625 37.462 0.163 RESID 80 (I): H 8.065 8.065 7.868 0.197 RESID 81 (A): N 120.266 120.266 122.966 -2.700 RESID 81 (A): HA 4.148 4.148 4.097 0.051 RESID 81 (A): C 177.258 177.258 179.326 -2.068 RESID 81 (A): CA 55.140 55.140 55.502 -0.362 RESID 81 (A): CB 19.155 19.155 18.299 0.856 RESID 81 (A): H 8.169 8.169 7.970 0.199 RESID 82 (A): N 114.813 114.813 120.465 -5.652 RESID 82 (A): HA 4.051 4.051 4.051 0.000 RESID 82 (A): C 177.693 177.693 179.961 -2.268 RESID 82 (A): CA 53.767 53.767 55.130 -1.363 RESID 82 (A): CB 20.999 20.999 18.653 2.346 RESID 82 (A): H 8.019 8.019 8.723 -0.704 RESID 83 (S): N 110.140 110.140 113.262 -3.122 RESID 83 (S): HA 4.415 4.415 4.252 0.163 RESID 83 (S): C 174.856 174.856 175.521 -0.665 RESID 83 (S): CA 59.772 59.772 61.428 -1.656 RESID 83 (S): CB 64.952 64.952 63.663 1.288 RESID 83 (S): H 7.823 7.823 7.657 0.166 RESID 84 (E): N 120.696 120.696 120.156 0.540 RESID 84 (E): HA 4.501 4.501 4.365 0.136 RESID 84 (E): C 176.597 176.597 175.443 1.154 RESID 84 (E): CA 56.596 56.596 55.875 0.721 RESID 84 (E): CB 28.537 28.537 30.838 -2.301 RESID 84 (E): H 7.666 7.666 8.229 -0.563 RESID 85 (E): N 124.951 124.951 117.241 7.710 RESID 85 (E): HA 4.262 4.262 4.510 -0.248 RESID 85 (E): C 177.258 177.258 176.190 1.068 RESID 85 (E): CA 56.845 56.845 54.966 1.879 RESID 85 (E): CB 30.803 30.803 32.416 -1.613 RESID 85 (E): H 8.735 8.735 8.339 0.396 RESID 86 (G): N 110.356 110.356 107.794 2.562 RESID 86 (G): C 174.856 174.856 173.446 1.410 RESID 86 (G): CA 44.390 44.390 45.257 -0.867 RESID 86 (G): H 8.609 8.609 8.419 0.190 RESID 87 (G): N 107.569 107.569 110.908 -3.339 RESID 87 (G): C 174.436 174.436 173.984 0.452 RESID 87 (G): CA 44.260 44.260 44.673 -0.413 RESID 87 (G): H 7.931 7.931 8.049 -0.118 RESID 88 (G): N 109.889 109.889 107.079 2.810 RESID 88 (G): C 173.325 173.325 172.706 0.619 RESID 88 (G): CA 45.166 45.166 44.510 0.656 RESID 88 (G): H 8.650 8.650 7.425 1.225 RESID 89 (S): N 114.731 114.731 116.329 -1.598 RESID 89 (S): HA 4.411 4.411 4.606 -0.195 RESID 89 (S): C 175.066 175.066 176.156 -1.090 RESID 89 (S): CA 57.363 57.363 56.145 1.218 RESID 89 (S): CB 62.483 62.483 64.615 -2.132 RESID 89 (S): H 8.640 8.640 7.769 0.871 RESID 90 (L): N 123.210 123.210 122.685 0.525 RESID 90 (L): HA 3.975 3.975 4.097 -0.122 RESID 90 (L): C 179.434 179.434 177.785 1.649 RESID 90 (L): CA 58.343 58.343 57.827 0.516 RESID 90 (L): CB 41.364 41.364 41.971 -0.607 RESID 90 (L): H 8.976 8.976 8.745 0.231 RESID 91 (S): N 115.789 115.789 113.386 2.403 RESID 91 (S): HA 4.149 4.149 4.164 -0.015 RESID 91 (S): C 177.325 177.325 176.143 1.182 RESID 91 (S): CA 61.794 61.794 61.908 -0.114 RESID 91 (S): CB 62.276 62.276 62.071 0.205 RESID 91 (S): H 8.612 8.612 8.438 0.174 RESID 92 (T): N 122.677 122.677 119.828 2.849 RESID 92 (T): HA 3.919 3.919 4.104 -0.185 RESID 92 (T): C 176.162 176.162 176.445 -0.283 RESID 92 (T): CA 66.719 66.719 66.087 0.632 RESID 92 (T): CB 68.236 68.236 68.449 -0.213 RESID 92 (T): H 7.871 7.871 7.967 -0.096 RESID 93 (K): N 119.820 119.820 119.122 0.698 RESID 93 (K): HA 3.569 3.569 4.342 -0.773 RESID 93 (K): CA 60.652 60.652 58.558 2.094 RESID 93 (K): CB 33.728 33.728 31.544 2.184 RESID 93 (K): H 8.263 8.263 8.128 0.135 RESID 94 (T): N 113.759 113.759 117.932 -4.173 RESID 94 (T): HA 3.692 3.692 4.362 -0.670 RESID 94 (T): C 177.033 177.033 176.211 0.822 RESID 94 (T): CA 68.122 68.122 66.702 1.420 RESID 94 (T): CB 68.342 68.342 68.811 -0.468 RESID 94 (T): H 8.448 8.448 7.631 0.817 RESID 95 (S): N 117.547 117.547 118.410 -0.863 RESID 95 (S): HA 4.262 4.262 4.282 -0.020 RESID 95 (S): C 177.828 177.828 176.457 1.371 RESID 95 (S): CA 61.758 61.758 62.386 -0.628 RESID 95 (S): CB 62.667 62.667 63.020 -0.353 RESID 95 (S): H 8.173 8.173 7.966 0.207 RESID 96 (S): N 121.366 121.366 117.739 3.627 RESID 96 (S): HA 4.035 4.035 4.294 -0.259 RESID 96 (S): CA 62.467 62.467 61.404 1.063 RESID 96 (S): CB 61.755 61.755 63.176 -1.421 RESID 96 (S): H 8.830 8.830 8.042 0.788 RESID 97 (I): N 121.943 121.943 123.209 -1.266 RESID 97 (I): HA 3.809 3.809 3.961 -0.152 RESID 97 (I): C 177.693 177.693 177.831 -0.138 RESID 97 (I): CA 66.042 66.042 64.863 1.179 RESID 97 (I): CB 37.536 37.536 37.781 -0.245 RESID 97 (I): H 8.380 8.380 7.551 0.829 RESID 98 (A): N 122.507 122.507 122.458 0.049 RESID 98 (A): HA 4.040 4.040 4.048 -0.008 RESID 98 (A): C 180.740 180.740 179.693 1.047 RESID 98 (A): CA 56.388 56.388 55.565 0.823 RESID 98 (A): CB 18.154 18.154 18.031 0.123 RESID 98 (A): H 8.624 8.624 8.106 0.518 RESID 99 (S): N 115.850 115.850 114.519 1.331 RESID 99 (S): HA 4.325 4.325 4.236 0.089 RESID 99 (S): C 177.168 177.168 176.611 0.557 RESID 99 (S): CA 61.867 61.867 61.215 0.652 RESID 99 (S): CB 63.200 63.200 63.057 0.143 RESID 99 (S): H 8.667 8.667 8.276 0.391 RESID 100 (A): N 124.410 124.410 124.130 0.280 RESID 100 (A): HA 4.142 4.142 4.065 0.077 RESID 100 (A): CA 55.388 55.388 54.879 0.509 RESID 100 (A): CB 18.627 18.627 18.325 0.302 RESID 100 (A): H 8.744 8.744 8.013 0.731 RESID 101 (M): N 119.346 119.346 118.699 0.647 RESID 101 (M): HA 4.368 4.368 4.395 -0.027 RESID 101 (M): CA 59.163 59.163 57.752 1.411 RESID 101 (M): CB 33.233 33.233 31.887 1.346 RESID 101 (M): H 9.152 9.152 9.059 0.093 RESID 102 (S): N 117.124 117.124 115.122 2.002 RESID 102 (S): HA 4.382 4.382 4.263 0.119 RESID 102 (S): CA 63.424 63.424 62.271 1.153 RESID 102 (S): CB 62.639 62.639 62.818 -0.179 RESID 102 (S): H 8.766 8.766 8.321 0.445 RESID 103 (N): N 118.601 118.601 119.588 -0.987 RESID 103 (N): HA 4.466 4.466 4.568 -0.102 RESID 103 (N): CA 56.639 56.639 55.855 0.784 RESID 103 (N): CB 38.307 38.307 38.598 -0.291 RESID 103 (N): H 8.298 8.298 7.715 0.583 RESID 104 (A): N 122.821 122.821 122.520 0.301 RESID 104 (A): HA 4.239 4.239 3.967 0.272 RESID 104 (A): C 181.701 181.701 179.789 1.912 RESID 104 (A): CA 55.272 55.272 54.976 0.296 RESID 104 (A): CB 18.174 18.174 18.118 0.056 RESID 104 (A): H 7.969 7.969 7.963 0.006 RESID 105 (F): N 119.585 119.585 117.671 1.914 RESID 105 (F): HA 4.208 4.208 4.436 -0.228 RESID 105 (F): C 179.224 179.224 178.202 1.022 RESID 105 (F): CA 64.122 64.122 61.994 2.128 RESID 105 (F): CB 39.567 39.567 38.988 0.579 RESID 105 (F): H 8.647 8.647 8.070 0.577 RESID 106 (L): N 121.925 121.925 116.421 5.504 RESID 106 (L): HA 3.699 3.699 4.223 -0.524 RESID 106 (L): C 179.074 179.074 178.883 0.191 RESID 106 (L): CA 59.055 59.055 56.799 2.256 RESID 106 (L): CB 41.462 41.462 41.300 0.162 RESID 106 (L): H 8.450 8.450 7.618 0.832 RESID 107 (Q): N 115.214 115.214 117.503 -2.289 RESID 107 (Q): HA 4.102 4.102 4.362 -0.260 RESID 107 (Q): C 176.822 176.822 177.087 -0.265 RESID 107 (Q): CA 57.586 57.586 57.440 0.146 RESID 107 (Q): CB 29.279 29.279 29.279 -0.000 RESID 107 (Q): H 8.444 8.444 7.618 0.826 RESID 108 (T): N 109.014 109.014 112.832 -3.818 RESID 108 (T): HA 4.369 4.369 4.429 -0.060 RESID 108 (T): C 175.952 175.952 175.990 -0.038 RESID 108 (T): CA 63.658 63.658 63.933 -0.275 RESID 108 (T): CB 70.179 70.179 69.252 0.927 RESID 108 (T): H 7.631 7.631 7.701 -0.070 RESID 109 (T): N 110.844 110.844 114.361 -3.517 RESID 109 (T): HA 4.477 4.477 4.275 0.202 RESID 109 (T): C 176.162 176.162 176.424 -0.262 RESID 109 (T): CA 61.728 61.728 62.989 -1.260 RESID 109 (T): CB 70.659 70.659 70.436 0.223 RESID 109 (T): H 8.623 8.623 7.807 0.816 RESID 110 (G): N 109.549 109.549 110.609 -1.060 RESID 110 (G): C 172.889 172.889 173.222 -0.333 RESID 110 (G): CA 45.543 45.543 44.933 0.610 RESID 110 (G): H 8.113 8.113 8.446 -0.333 RESID 111 (V): N 118.903 118.903 119.499 -0.596 RESID 111 (V): HA 4.256 4.256 4.490 -0.234 RESID 111 (V): C 174.421 174.421 174.024 0.397 RESID 111 (V): CA 60.761 60.761 60.306 0.455 RESID 111 (V): CB 35.510 35.510 35.061 0.449 RESID 111 (V): H 7.724 7.724 7.505 0.219 RESID 112 (V): N 124.398 124.398 125.722 -1.324 RESID 112 (V): HA 3.233 3.233 3.898 -0.665 RESID 112 (V): C 174.646 174.646 174.731 -0.085 RESID 112 (V): CA 63.735 63.735 60.749 2.986 RESID 112 (V): CB 32.806 32.806 33.430 -0.624 RESID 112 (V): H 8.627 8.627 8.358 0.269 RESID 113 (N): HA 4.569 4.569 4.521 0.047 RESID 113 (N): CA 51.207 51.207 52.995 -1.788 RESID 113 (N): CB 38.381 38.381 38.408 -0.028 RESID 114 (Q): N 125.364 125.364 126.339 -0.975 RESID 114 (Q): HA 3.940 3.940 4.096 -0.156 RESID 114 (Q): C 174.811 174.811 175.035 -0.224 RESID 114 (Q): CA 59.636 59.636 60.851 -1.215 RESID 114 (Q): CB 26.092 26.092 27.816 -1.724 RESID 114 (Q): H 8.731 8.731 8.605 0.126 RESID 115 (P): HA 4.268 4.268 4.528 -0.260 RESID 115 (P): CA 66.661 66.661 63.526 3.135 RESID 115 (P): CB 31.197 31.197 31.111 0.086 RESID 116 (F): N 118.102 118.102 118.956 -0.854 RESID 116 (F): HA 4.261 4.261 4.443 -0.182 RESID 116 (F): C 176.597 176.597 176.756 -0.159 RESID 116 (F): CA 61.290 61.290 61.102 0.188 RESID 116 (F): CB 39.580 39.580 40.984 -1.404 RESID 116 (F): H 7.712 7.712 7.661 0.051 RESID 117 (I): N 118.950 118.950 118.924 0.026 RESID 117 (I): HA 3.654 3.654 3.820 -0.166 RESID 117 (I): C 178.789 178.789 178.060 0.729 RESID 117 (I): CA 64.640 64.640 63.978 0.662 RESID 117 (I): CB 36.514 36.514 36.697 -0.182 RESID 117 (I): H 7.747 7.747 7.626 0.121 RESID 118 (N): N 119.204 119.204 116.425 2.779 RESID 118 (N): HA 4.367 4.367 4.502 -0.135 RESID 118 (N): C 177.033 177.033 177.059 -0.026 RESID 118 (N): CA 55.781 55.781 55.983 -0.202 RESID 118 (N): CB 37.485 37.485 38.526 -1.041 RESID 118 (N): H 8.847 8.847 7.760 1.087 RESID 119 (E): N 120.684 120.684 119.030 1.654 RESID 119 (E): HA 3.965 3.965 4.299 -0.334 RESID 119 (E): C 178.564 178.564 178.064 0.500 RESID 119 (E): CA 59.114 59.114 57.127 1.987 RESID 119 (E): CB 28.518 28.518 29.599 -1.081 RESID 119 (E): H 8.081 8.081 7.569 0.512 RESID 120 (I): N 118.037 118.037 120.219 -2.182 RESID 120 (I): HA 3.572 3.572 3.805 -0.233 RESID 120 (I): C 178.279 178.279 178.124 0.155 RESID 120 (I): CA 63.098 63.098 63.768 -0.670 RESID 120 (I): CB 35.252 35.252 36.516 -1.264 RESID 120 (I): H 7.948 7.948 7.674 0.274 RESID 121 (T): N 113.671 113.671 112.797 0.874 RESID 121 (T): HA 3.804 3.804 4.022 -0.218 RESID 121 (T): C 177.258 177.258 176.773 0.485 RESID 121 (T): CA 66.771 66.771 66.209 0.562 RESID 121 (T): CB 68.293 68.293 68.241 0.052 RESID 121 (T): H 8.345 8.345 7.692 0.653 RESID 122 (Q): N 121.849 121.849 121.204 0.645 RESID 122 (Q): HA 3.999 3.999 4.079 -0.080 RESID 122 (Q): C 179.014 179.014 178.304 0.710 RESID 122 (Q): CA 58.766 58.766 58.455 0.311 RESID 122 (Q): CB 28.432 28.432 28.134 0.298 RESID 122 (Q): H 7.589 7.589 7.336 0.253 RESID 123 (L): N 120.855 120.855 120.293 0.562 RESID 123 (L): HA 3.418 3.418 3.503 -0.085 RESID 123 (L): C 178.354 178.354 178.680 -0.326 RESID 123 (L): CA 57.816 57.816 57.801 0.015 RESID 123 (L): CB 40.851 40.851 41.500 -0.649 RESID 123 (L): H 8.081 8.081 7.492 0.589 RESID 124 (V): N 115.864 115.864 117.417 -1.553 RESID 124 (V): HA 3.350 3.350 3.879 -0.529 RESID 124 (V): C 177.453 177.453 177.539 -0.086 RESID 124 (V): CA 67.473 67.473 66.127 1.346 RESID 124 (V): CB 31.606 31.606 31.343 0.263 RESID 124 (V): H 7.574 7.574 7.658 -0.084 RESID 125 (S): N 110.334 110.334 113.205 -2.871 RESID 125 (S): HA 4.054 4.054 4.313 -0.259 RESID 125 (S): C 175.937 175.937 176.850 -0.913 RESID 125 (S): CA 61.763 61.763 61.181 0.582 RESID 125 (S): CB 62.864 62.864 63.318 -0.454 RESID 125 (S): H 6.950 6.950 7.232 -0.282 RESID 126 (M): N 121.750 121.750 120.810 0.940 RESID 126 (M): HA 3.951 3.951 4.197 -0.246 RESID 126 (M): C 179.254 179.254 178.307 0.947 RESID 126 (M): CA 59.246 59.246 58.843 0.403 RESID 126 (M): CB 33.265 33.265 32.218 1.048 RESID 126 (M): H 8.113 8.113 8.403 -0.290 RESID 127 (F): N 118.909 118.909 117.414 1.495 RESID 127 (F): HA 4.643 4.643 4.396 0.247 RESID 127 (F): C 178.128 178.128 176.684 1.444 RESID 127 (F): CA 56.759 56.759 58.528 -1.769 RESID 127 (F): CB 37.061 37.061 37.425 -0.364 RESID 127 (F): H 8.791 8.791 7.875 0.916 RESID 128 (A): N 122.620 122.620 120.748 1.872 RESID 128 (A): HA 4.176 4.176 4.272 -0.096 RESID 128 (A): C 178.789 178.789 179.154 -0.365 RESID 128 (A): CA 54.665 54.665 54.113 0.552 RESID 128 (A): CB 19.165 19.165 18.923 0.242 RESID 128 (A): H 8.235 8.235 7.553 0.682 RESID 129 (Q): N 116.507 116.507 117.534 -1.027 RESID 129 (Q): HA 4.225 4.225 4.247 -0.022 RESID 129 (Q): C 177.258 177.258 177.462 -0.204 RESID 129 (Q): CA 57.018 57.018 56.801 0.217 RESID 129 (Q): CB 29.125 29.125 28.144 0.981 RESID 129 (Q): H 7.715 7.715 7.781 -0.066 RESID 130 (A): N 122.020 122.020 120.795 1.225 RESID 130 (A): HA 4.220 4.220 4.176 0.044 RESID 130 (A): C 178.564 178.564 178.518 0.046 RESID 130 (A): CA 53.806 53.806 53.730 0.076 RESID 130 (A): CB 18.960 18.960 18.614 0.346 RESID 130 (A): H 7.775 7.775 7.616 0.159 RESID 131 (G): N 106.006 106.006 105.339 0.667 RESID 131 (G): C 173.970 173.970 175.068 -1.098 RESID 131 (G): CA 46.113 46.113 46.340 -0.227 RESID 131 (G): H 8.110 8.110 8.436 -0.326 RESID 132 (M): N 118.637 118.637 119.335 -0.698 RESID 132 (M): HA 4.401 4.401 4.545 -0.144 RESID 132 (M): C 175.952 175.952 176.251 -0.299 RESID 132 (M): CA 56.375 56.375 56.334 0.041 RESID 132 (M): CB 32.939 32.939 30.957 1.982 RESID 132 (M): H 7.945 7.945 7.515 0.430 RESID 133 (N): N 117.955 117.955 117.055 0.900 RESID 133 (N): HA 4.771 4.771 4.540 0.231 RESID 133 (N): C 174.646 174.646 175.588 -0.942 RESID 133 (N): CA 53.488 53.488 54.361 -0.873 RESID 133 (N): CB 39.376 39.376 38.310 1.066 RESID 133 (N): H 8.283 8.283 8.125 0.158 RESID 134 (D): N 120.891 120.891 120.184 0.707 RESID 134 (D): HA 4.619 4.619 4.643 -0.024 RESID 134 (D): C 176.162 176.162 177.248 -1.086 RESID 134 (D): CA 54.401 54.401 55.669 -1.268 RESID 134 (D): CB 41.173 41.173 42.755 -1.581 RESID 134 (D): H 8.192 8.192 7.590 0.602 RESID 135 (V): N 119.737 119.737 116.020 3.717 RESID 135 (V): HA 4.180 4.180 3.626 0.554 RESID 135 (V): C 176.162 176.162 175.094 1.068 RESID 135 (V): CA 62.146 62.146 63.605 -1.459 RESID 135 (V): CB 32.730 32.730 29.740 2.990 RESID 135 (V): H 8.056 8.056 8.170 -0.114 RESID 136 (S): N 119.689 119.689 109.371 10.318 RESID 136 (S): HA 4.427 4.427 4.056 0.371 RESID 136 (S): C 173.325 173.325 174.535 -1.210 RESID 136 (S): CA 58.351 58.351 59.723 -1.372 RESID 136 (S): CB 64.031 64.031 60.793 3.238 RESID 136 (S): H 8.355 8.355 8.580 -0.225 N HA C CA CB H RESID 4 (N): -1.213 0.468 ----- -0.181 1.768 -0.357 RESID 5 (S): 1.867 0.105 ----- -0.370 0.051 0.374 RESID 6 (H): -5.435 0.019 ----- 0.871 -2.192 0.164 RESID 7 (T): -0.363 0.082 0.329 -0.174 0.617 -0.168 RESID 8 (T): -3.735 0.163 0.299 -0.566 -6.584 0.398 RESID 9 (P): ----- -0.361 ----- -0.358 0.152 ----- RESID 10 (W): -3.359 -0.505 0.268 -0.013 -1.074 -0.444 RESID 11 (T): -2.753 -0.243 -0.067 0.806 1.029 -0.287 RESID 12 (N): -2.667 -0.371 -0.168 0.749 0.341 -0.232 RESID 13 (P): ----- -0.153 ----- -0.420 0.137 ----- RESID 14 (G): 0.737 ----- -0.372 0.214 ----- 0.434 RESID 15 (L): 1.039 0.117 -0.600 0.739 0.659 -0.728 RESID 16 (A): 0.404 -0.243 -0.529 1.244 0.269 0.030 RESID 17 (E): 0.389 -0.290 -0.892 0.676 -0.780 -0.248 RESID 18 (N): -0.337 -0.210 1.734 1.375 -0.254 0.066 RESID 19 (F): 0.122 -0.218 0.228 0.118 0.461 1.258 RESID 20 (M): 2.922 -0.283 1.385 2.976 3.418 -0.130 RESID 21 (N): -4.564 0.014 0.427 -0.654 -0.152 0.388 RESID 22 (S): 1.709 -0.010 3.183 0.772 -0.328 0.437 RESID 23 (F): 2.048 -0.413 -1.018 1.921 -1.486 1.085 RESID 24 (M): 0.659 0.314 1.401 0.011 0.554 -0.541 RESID 25 (Q): 1.845 -0.201 2.278 0.714 0.159 0.296 RESID 26 (G): 0.266 ----- 1.140 1.919 ----- 0.144 RESID 27 (L): -1.164 -0.319 0.767 1.147 0.147 0.478 RESID 28 (S): -4.143 -0.192 -0.869 0.972 0.089 -0.269 RESID 29 (S): -1.479 0.051 0.380 -0.289 0.542 -0.162 RESID 30 (M): 0.091 -0.078 -0.082 1.974 -0.535 0.185 RESID 31 (P): ----- 0.091 ----- 0.680 -0.112 ----- RESID 32 (G): -2.481 ----- -1.375 0.431 ----- -0.293 RESID 33 (F): -6.676 0.629 0.542 -0.992 2.910 0.582 RESID 34 (T): -1.364 0.009 -0.680 -0.114 -0.582 0.357 RESID 35 (A): -3.898 0.029 1.090 0.528 0.061 0.047 RESID 36 (S): 1.188 -0.073 0.362 0.319 -0.028 0.097 RESID 37 (Q): 1.934 -0.477 0.758 2.265 -0.809 -0.354 RESID 38 (L): -2.890 -0.116 1.317 -0.516 0.076 0.454 RESID 39 (D): 0.858 0.170 1.201 -0.544 1.263 0.275 RESID 40 (D): 4.259 -0.255 0.911 1.707 -1.571 0.612 RESID 41 (M): -0.028 -0.568 -0.736 1.408 1.701 0.977 RESID 42 (S): -0.059 -0.127 0.840 0.274 0.341 0.088 RESID 43 (T): 0.165 -0.164 0.598 -0.078 0.917 0.799 RESID 44 (I): 0.669 -0.141 1.362 -0.497 -1.303 0.254 RESID 45 (A): 0.928 0.126 -0.378 0.884 0.306 0.957 RESID 46 (Q): -1.242 -0.065 0.515 0.510 0.017 0.409 RESID 47 (S): -0.510 0.094 0.578 0.517 0.063 -0.100 RESID 48 (M): 2.909 0.020 -0.627 0.645 0.187 0.024 RESID 49 (V): 5.447 -0.284 -0.177 1.736 1.753 0.992 RESID 50 (Q): -1.934 0.061 0.676 -0.174 0.135 -0.324 RESID 51 (S): 0.514 -0.307 -0.517 0.286 0.157 0.327 RESID 52 (I): 1.264 -0.253 0.940 1.294 -0.315 0.023 RESID 53 (Q): -0.094 -0.123 0.641 0.259 -0.282 -0.055 RESID 54 (S): -1.216 0.040 0.715 -0.613 -0.000 0.151 RESID 55 (L): -0.171 -0.231 1.484 0.955 0.921 0.653 RESID 56 (A): 0.206 0.042 1.128 0.582 -0.358 1.110 RESID 57 (A): 3.078 0.063 0.011 0.694 -0.508 0.042 RESID 58 (Q): -3.417 0.030 -0.158 -0.141 1.477 -0.490 RESID 59 (G): 1.505 ----- 0.163 1.664 ----- -0.115 RESID 60 (R): -3.732 0.179 0.505 0.545 2.333 -0.216 RESID 61 (T): -6.100 -0.264 -0.426 -0.207 0.457 -0.181 RESID 62 (S): -8.357 -0.009 -0.327 0.376 -1.700 -1.107 RESID 63 (P): ----- -0.114 ----- 0.689 -0.026 ----- RESID 64 (N): -2.229 -0.056 ----- -0.016 0.401 -0.222 RESID 65 (K): -0.763 -0.241 0.739 1.948 0.977 0.370 RESID 66 (L): -0.579 -0.056 -0.551 0.625 -0.444 0.268 RESID 67 (Q): 4.362 -0.223 0.846 1.488 0.154 0.881 RESID 68 (A): 0.523 -0.331 2.604 1.558 -0.260 -0.347 RESID 69 (L): 1.821 -0.489 2.417 3.405 -0.521 0.912 RESID 70 (N): 1.508 -0.321 0.786 2.313 -0.874 0.641 RESID 71 (M): -0.676 0.338 0.777 -2.494 -2.805 0.140 RESID 72 (A): 4.657 0.082 -0.012 0.333 0.661 0.126 RESID 73 (F): -1.096 -0.590 0.326 0.970 -0.182 0.735 RESID 74 (A): 0.463 -0.563 0.155 1.083 0.389 0.780 RESID 75 (S): -1.814 -0.411 ----- 0.890 -0.579 0.361 RESID 76 (S): -0.497 -0.447 ----- 2.119 0.435 0.441 RESID 77 (M): 0.044 0.180 0.126 0.845 1.875 -0.583 RESID 78 (A): -2.706 -0.303 -0.849 -0.183 0.449 0.482 RESID 79 (E): -0.833 -0.020 0.144 0.768 0.733 0.389 RESID 80 (I): 0.870 -0.094 1.017 0.273 0.163 0.197 RESID 81 (A): -2.700 0.051 -2.068 -0.362 0.856 0.199 RESID 82 (A): -5.652 0.000 -2.268 -1.363 2.346 -0.704 RESID 83 (S): -3.122 0.163 -0.665 -1.656 1.288 0.166 RESID 84 (E): 0.540 0.136 1.154 0.721 -2.301 -0.563 RESID 85 (E): 7.710 -0.248 1.068 1.879 -1.613 0.396 RESID 86 (G): 2.562 ----- 1.410 -0.867 ----- 0.190 RESID 87 (G): -3.339 ----- 0.452 -0.413 ----- -0.118 RESID 88 (G): 2.810 ----- 0.619 0.656 ----- 1.225 RESID 89 (S): -1.598 -0.195 -1.090 1.218 -2.132 0.871 RESID 90 (L): 0.525 -0.122 1.649 0.516 -0.607 0.231 RESID 91 (S): 2.403 -0.015 1.182 -0.114 0.205 0.174 RESID 92 (T): 2.849 -0.185 -0.283 0.632 -0.213 -0.096 RESID 93 (K): 0.698 -0.773 ----- 2.094 2.184 0.135 RESID 94 (T): -4.173 -0.670 0.822 1.420 -0.468 0.817 RESID 95 (S): -0.863 -0.020 1.371 -0.628 -0.353 0.207 RESID 96 (S): 3.627 -0.259 ----- 1.063 -1.421 0.788 RESID 97 (I): -1.266 -0.152 -0.138 1.179 -0.245 0.829 RESID 98 (A): 0.049 -0.008 1.047 0.823 0.123 0.518 RESID 99 (S): 1.331 0.089 0.557 0.652 0.143 0.391 RESID 100 (A): 0.280 0.077 ----- 0.509 0.302 0.731 RESID 101 (M): 0.647 -0.027 ----- 1.411 1.346 0.093 RESID 102 (S): 2.002 0.119 ----- 1.153 -0.179 0.445 RESID 103 (N): -0.987 -0.102 ----- 0.784 -0.291 0.583 RESID 104 (A): 0.301 0.272 1.912 0.296 0.056 0.006 RESID 105 (F): 1.914 -0.228 1.022 2.128 0.579 0.577 RESID 106 (L): 5.504 -0.524 0.191 2.256 0.162 0.832 RESID 107 (Q): -2.289 -0.260 -0.265 0.146 -0.000 0.826 RESID 108 (T): -3.818 -0.060 -0.038 -0.275 0.927 -0.070 RESID 109 (T): -3.517 0.202 -0.262 -1.260 0.223 0.816 RESID 110 (G): -1.060 ----- -0.333 0.610 ----- -0.333 RESID 111 (V): -0.596 -0.234 0.397 0.455 0.449 0.219 RESID 112 (V): -1.324 -0.665 -0.085 2.986 -0.624 0.269 RESID 113 (N): ----- 0.047 ----- -1.788 -0.028 ----- RESID 114 (Q): -0.975 -0.156 -0.224 -1.215 -1.724 0.126 RESID 115 (P): ----- -0.260 ----- 3.135 0.086 ----- RESID 116 (F): -0.854 -0.182 -0.159 0.188 -1.404 0.051 RESID 117 (I): 0.026 -0.166 0.729 0.662 -0.182 0.121 RESID 118 (N): 2.779 -0.135 -0.026 -0.202 -1.041 1.087 RESID 119 (E): 1.654 -0.334 0.500 1.987 -1.081 0.512 RESID 120 (I): -2.182 -0.233 0.155 -0.670 -1.264 0.274 RESID 121 (T): 0.874 -0.218 0.485 0.562 0.052 0.653 RESID 122 (Q): 0.645 -0.080 0.710 0.311 0.298 0.253 RESID 123 (L): 0.562 -0.085 -0.326 0.015 -0.649 0.589 RESID 124 (V): -1.553 -0.529 -0.086 1.346 0.263 -0.084 RESID 125 (S): -2.871 -0.259 -0.913 0.582 -0.454 -0.282 RESID 126 (M): 0.940 -0.246 0.947 0.403 1.048 -0.290 RESID 127 (F): 1.495 0.247 1.444 -1.769 -0.364 0.916 RESID 128 (A): 1.872 -0.096 -0.365 0.552 0.242 0.682 RESID 129 (Q): -1.027 -0.022 -0.204 0.217 0.981 -0.066 RESID 130 (A): 1.225 0.044 0.046 0.076 0.346 0.159 RESID 131 (G): 0.667 ----- -1.098 -0.227 ----- -0.326 RESID 132 (M): -0.698 -0.144 -0.299 0.041 1.982 0.430 RESID 133 (N): 0.900 0.231 -0.942 -0.873 1.066 0.158 RESID 134 (D): 0.707 -0.024 -1.086 -1.268 -1.581 0.602 RESID 135 (V): 3.717 0.554 1.068 -1.459 2.990 -0.114 RESID 136 (S): 10.318 0.371 -1.210 -1.372 3.238 -0.225 DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 128 Average Difference: 0.124 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 144 Average Difference: 0.082 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 115 Average Difference: -0.306 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 134 Average Difference: -0.494 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 124 Average Difference: -0.070 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 128 Average Difference: -0.236 +/- 0.453 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 110.971 0.025 RESID 3 (G): CA 45.476 45.476 44.811 0.665 RESID 3 (G): H 8.591 8.591 8.278 0.313 RESID 4 (N): N 118.637 118.637 119.636 -0.999 RESID 4 (N): HA 4.728 4.728 4.740 -0.012 RESID 4 (N): CA 53.170 53.170 54.346 -1.176 RESID 4 (N): CB 39.064 39.064 38.953 0.111 RESID 4 (N): H 8.318 8.318 8.017 0.301 RESID 5 (S): N 116.285 116.285 115.645 0.640 RESID 5 (S): HA 4.352 4.352 4.416 -0.064 RESID 5 (S): CA 58.593 58.593 58.498 0.095 RESID 5 (S): CB 63.633 63.633 62.091 1.542 RESID 5 (S): H 8.280 8.280 8.113 0.167 RESID 6 (H): N 119.777 119.777 122.756 -2.979 RESID 6 (H): HA 4.738 4.738 4.800 -0.062 RESID 6 (H): CA 55.344 55.344 55.103 0.241 RESID 6 (H): CB 29.328 29.328 30.439 -1.111 RESID 6 (H): H 8.460 8.460 7.672 0.788 RESID 7 (T): N 115.111 115.111 114.170 0.941 RESID 7 (T): HA 4.217 4.217 4.522 -0.305 RESID 7 (T): C 173.970 173.970 173.658 0.312 RESID 7 (T): CA 62.118 62.118 61.126 0.992 RESID 7 (T): CB 69.871 69.871 69.526 0.345 RESID 7 (T): H 8.202 8.202 8.472 -0.270 RESID 8 (T): N 113.695 113.695 116.017 -2.322 RESID 8 (T): HA 4.439 4.439 4.384 0.055 RESID 8 (T): C 172.664 172.664 172.762 -0.098 RESID 8 (T): CA 58.847 58.847 59.006 -0.159 RESID 8 (T): CB 62.183 62.183 69.246 -7.063 RESID 8 (T): H 8.113 8.113 7.628 0.485 RESID 9 (P): HA 3.965 3.965 4.235 -0.270 RESID 9 (P): CA 63.436 63.436 64.828 -1.392 RESID 9 (P): CB 31.171 31.171 31.548 -0.377 RESID 10 (W): N 108.872 108.872 113.557 -4.685 RESID 10 (W): HA 4.589 4.589 4.913 -0.324 RESID 10 (W): C 175.817 175.817 176.054 -0.237 RESID 10 (W): CA 55.172 55.172 53.970 1.202 RESID 10 (W): CB 26.975 26.975 27.533 -0.558 RESID 10 (W): H 6.511 6.511 6.788 -0.277 RESID 11 (T): N 113.736 113.736 116.291 -2.555 RESID 11 (T): HA 3.899 3.899 4.301 -0.402 RESID 11 (T): C 173.970 173.970 174.067 -0.097 RESID 11 (T): CA 65.731 65.731 63.481 2.250 RESID 11 (T): CB 69.609 69.609 69.028 0.581 RESID 11 (T): H 7.310 7.310 7.521 -0.211 RESID 12 (N): N 112.814 112.814 118.383 -5.569 RESID 12 (N): HA 4.672 4.672 5.221 -0.549 RESID 12 (N): C 172.889 172.889 173.447 -0.558 RESID 12 (N): CA 52.128 52.128 50.674 1.454 RESID 12 (N): CB 38.699 38.699 39.620 -0.920 RESID 12 (N): H 7.234 7.234 7.593 -0.359 RESID 13 (P): HA 4.082 4.082 4.281 -0.199 RESID 13 (P): CA 65.642 65.642 65.894 -0.252 RESID 13 (P): CB 32.053 32.053 32.010 0.043 RESID 14 (G): N 107.424 107.424 103.983 3.441 RESID 14 (G): C 175.952 175.952 176.347 -0.395 RESID 14 (G): CA 47.190 47.190 46.867 0.323 RESID 14 (G): H 8.288 8.288 8.802 -0.514 RESID 15 (L): N 122.906 122.906 122.267 0.639 RESID 15 (L): HA 4.030 4.030 4.168 -0.138 RESID 15 (L): C 178.564 178.564 178.416 0.148 RESID 15 (L): CA 57.876 57.876 56.512 1.364 RESID 15 (L): CB 42.316 42.316 41.819 0.497 RESID 15 (L): H 7.956 7.956 7.565 0.391 RESID 16 (A): N 122.949 122.949 123.091 -0.142 RESID 16 (A): HA 4.105 4.105 3.957 0.148 RESID 16 (A): C 179.104 179.104 179.439 -0.335 RESID 16 (A): CA 55.980 55.980 55.535 0.445 RESID 16 (A): CB 19.135 19.135 18.335 0.800 RESID 16 (A): H 7.598 7.598 8.359 -0.761 RESID 17 (E): N 116.632 116.632 116.935 -0.303 RESID 17 (E): HA 3.820 3.820 3.927 -0.107 RESID 17 (E): C 177.993 177.993 178.349 -0.356 RESID 17 (E): CA 59.049 59.049 58.643 0.406 RESID 17 (E): CB 28.721 28.721 29.254 -0.533 RESID 17 (E): H 8.097 8.097 8.478 -0.381 RESID 18 (N): N 117.645 117.645 119.093 -1.448 RESID 18 (N): HA 4.427 4.427 4.441 -0.014 RESID 18 (N): C 178.347 178.347 177.446 0.901 RESID 18 (N): CA 56.094 56.094 56.460 -0.366 RESID 18 (N): CB 38.124 38.124 38.498 -0.374 RESID 18 (N): H 8.196 8.196 7.606 0.590 RESID 19 (F): N 123.188 123.188 121.087 2.101 RESID 19 (F): HA 3.951 3.951 4.066 -0.115 RESID 19 (F): C 176.837 176.837 177.176 -0.339 RESID 19 (F): CA 61.897 61.897 62.113 -0.216 RESID 19 (F): CB 39.729 39.729 38.911 0.818 RESID 19 (F): H 8.868 8.868 8.281 0.587 RESID 20 (M): N 118.140 118.140 116.495 1.645 RESID 20 (M): HA 3.303 3.303 3.471 -0.168 RESID 20 (M): C 178.924 178.924 178.215 0.709 RESID 20 (M): CA 60.043 60.043 59.203 0.840 RESID 20 (M): CB 33.527 33.527 31.729 1.798 RESID 20 (M): H 7.644 7.644 7.331 0.313 RESID 21 (N): N 116.213 116.213 118.766 -2.553 RESID 21 (N): HA 4.453 4.453 4.437 0.016 RESID 21 (N): C 178.249 178.249 177.825 0.424 RESID 21 (N): CA 55.949 55.949 56.897 -0.947 RESID 21 (N): CB 38.097 38.097 38.445 -0.348 RESID 21 (N): H 8.169 8.169 8.288 -0.119 RESID 22 (S): N 117.086 117.086 114.207 2.879 RESID 22 (S): HA 4.152 4.152 4.424 -0.272 RESID 22 (S): C 178.143 178.143 174.327 3.816 RESID 22 (S): CA 62.154 62.154 61.024 1.130 RESID 22 (S): CB 62.709 62.709 63.014 -0.305 RESID 22 (S): H 8.650 8.650 8.519 0.131 RESID 23 (F): N 124.044 124.044 121.863 2.181 RESID 23 (F): HA 3.868 3.868 4.427 -0.559 RESID 23 (F): C 175.652 175.652 176.117 -0.465 RESID 23 (F): CA 62.118 62.118 59.784 2.334 RESID 23 (F): CB 38.250 38.250 40.243 -1.993 RESID 23 (F): H 8.394 8.394 7.406 0.988 RESID 24 (M): N 117.794 117.794 118.197 -0.403 RESID 24 (M): HA 4.177 4.177 3.798 0.379 RESID 24 (M): C 179.797 179.797 178.451 1.346 RESID 24 (M): CA 56.498 56.498 56.634 -0.136 RESID 24 (M): CB 31.903 31.903 31.322 0.581 RESID 24 (M): H 7.781 7.781 8.512 -0.731 RESID 25 (Q): N 119.477 119.477 117.361 2.116 RESID 25 (Q): HA 3.964 3.964 4.195 -0.231 RESID 25 (Q): C 179.870 179.870 177.733 2.137 RESID 25 (Q): CA 58.748 58.748 58.014 0.734 RESID 25 (Q): CB 28.384 28.384 28.137 0.247 RESID 25 (Q): H 8.233 8.233 8.040 0.193 RESID 26 (G): N 107.052 107.052 106.887 0.165 RESID 26 (G): C 176.387 176.387 175.274 1.113 RESID 26 (G): CA 46.673 46.673 44.829 1.844 RESID 26 (G): H 7.936 7.936 7.688 0.248 RESID 27 (L): N 122.471 122.471 123.479 -1.008 RESID 27 (L): HA 3.718 3.718 4.012 -0.294 RESID 27 (L): C 178.564 178.564 177.821 0.743 RESID 27 (L): CA 57.193 57.193 55.912 1.281 RESID 27 (L): CB 41.693 41.693 41.540 0.153 RESID 27 (L): H 8.157 8.157 7.836 0.321 RESID 28 (S): N 109.215 109.215 115.190 -5.975 RESID 28 (S): HA 4.064 4.064 4.274 -0.210 RESID 28 (S): C 174.421 174.421 174.925 -0.504 RESID 28 (S): CA 61.444 61.444 60.495 0.949 RESID 28 (S): CB 63.210 63.210 62.762 0.448 RESID 28 (S): H 7.469 7.469 8.006 -0.537 RESID 29 (S): N 114.308 114.308 115.423 -1.115 RESID 29 (S): HA 4.667 4.667 4.627 0.040 RESID 29 (S): C 173.970 173.970 173.433 0.537 RESID 29 (S): CA 57.914 57.914 57.996 -0.082 RESID 29 (S): CB 64.359 64.359 64.101 0.258 RESID 29 (S): H 7.383 7.383 7.470 -0.087 RESID 30 (M): N 122.604 122.604 122.667 -0.063 RESID 30 (M): HA 4.882 4.882 4.888 -0.006 RESID 30 (M): C 174.195 174.195 175.756 -1.561 RESID 30 (M): CA 53.753 53.753 52.095 1.658 RESID 30 (M): CB 32.013 32.013 32.043 -0.030 RESID 30 (M): H 7.804 7.804 7.717 0.087 RESID 31 (P): HA 4.666 4.666 4.518 0.148 RESID 31 (P): CA 63.697 63.697 64.154 -0.457 RESID 31 (P): CB 32.953 32.953 32.202 0.751 RESID 32 (G): N 104.648 104.648 106.318 -1.670 RESID 32 (G): C 172.454 172.454 174.048 -1.594 RESID 32 (G): CA 45.421 45.421 45.477 -0.056 RESID 32 (G): H 8.363 8.363 7.928 0.435 RESID 33 (F): N 116.917 116.917 119.329 -2.412 RESID 33 (F): HA 5.287 5.287 5.513 -0.226 RESID 33 (F): C 176.387 176.387 174.645 1.742 RESID 33 (F): CA 56.902 56.902 56.814 0.088 RESID 33 (F): CB 42.290 42.290 42.945 -0.655 RESID 33 (F): H 8.118 8.118 7.489 0.629 RESID 34 (T): N 113.457 113.457 112.284 1.173 RESID 34 (T): HA 4.494 4.494 4.796 -0.302 RESID 34 (T): C 175.066 175.066 174.927 0.139 RESID 34 (T): CA 59.946 59.946 59.793 0.153 RESID 34 (T): CB 70.967 70.967 71.652 -0.685 RESID 34 (T): H 8.727 8.727 9.024 -0.297 RESID 35 (A): N 122.737 122.737 124.702 -1.965 RESID 35 (A): HA 4.085 4.085 4.125 -0.040 RESID 35 (A): C 180.755 180.755 179.966 0.789 RESID 35 (A): CA 55.523 55.523 55.356 0.167 RESID 35 (A): CB 18.070 18.070 18.305 -0.235 RESID 35 (A): H 8.913 8.913 8.777 0.136 RESID 36 (S): N 113.331 113.331 113.660 -0.329 RESID 36 (S): HA 4.244 4.244 4.111 0.133 RESID 36 (S): C 177.033 177.033 177.055 -0.022 RESID 36 (S): CA 61.453 61.453 61.385 0.068 RESID 36 (S): CB 62.529 62.529 62.857 -0.328 RESID 36 (S): H 8.347 8.347 8.381 -0.034 RESID 37 (Q): N 122.548 122.548 121.013 1.535 RESID 37 (Q): HA 4.059 4.059 4.127 -0.068 RESID 37 (Q): C 179.149 179.149 178.322 0.827 RESID 37 (Q): CA 58.967 58.967 58.676 0.291 RESID 37 (Q): CB 28.021 28.021 28.902 -0.881 RESID 37 (Q): H 7.500 7.500 7.590 -0.090 RESID 38 (L): N 117.948 117.948 120.006 -2.058 RESID 38 (L): HA 3.892 3.892 4.097 -0.205 RESID 38 (L): C 179.675 179.675 178.634 1.041 RESID 38 (L): CA 57.959 57.959 57.609 0.350 RESID 38 (L): CB 41.493 41.493 40.692 0.801 RESID 38 (L): H 8.217 8.217 7.892 0.325 RESID 39 (D): N 120.923 120.923 121.139 -0.216 RESID 39 (D): HA 4.411 4.411 4.262 0.149 RESID 39 (D): C 179.224 179.224 178.085 1.139 RESID 39 (D): CA 57.606 57.606 58.360 -0.754 RESID 39 (D): CB 41.828 41.828 40.890 0.938 RESID 39 (D): H 8.192 8.192 8.083 0.109 RESID 40 (D): N 123.608 123.608 119.631 3.977 RESID 40 (D): HA 4.217 4.217 4.460 -0.243 RESID 40 (D): C 179.600 179.600 178.720 0.880 RESID 40 (D): CA 58.640 58.640 57.142 1.498 RESID 40 (D): CB 39.312 39.312 40.800 -1.488 RESID 40 (D): H 8.366 8.366 7.619 0.747 RESID 41 (M): N 118.772 118.772 120.206 -1.434 RESID 41 (M): HA 3.638 3.638 4.169 -0.531 RESID 41 (M): C 177.693 177.693 177.994 -0.301 RESID 41 (M): CA 60.513 60.513 59.069 1.444 RESID 41 (M): CB 34.320 34.320 32.951 1.369 RESID 41 (M): H 8.423 8.423 8.012 0.411 RESID 42 (S): N 115.040 115.040 114.496 0.544 RESID 42 (S): HA 4.168 4.168 4.188 -0.020 RESID 42 (S): C 177.483 177.483 176.414 1.069 RESID 42 (S): CA 61.923 61.923 61.857 0.066 RESID 42 (S): CB 63.084 63.084 63.163 -0.080 RESID 42 (S): H 8.901 8.901 8.643 0.258 RESID 43 (T): N 118.747 118.747 117.093 1.654 RESID 43 (T): HA 3.914 3.914 4.048 -0.134 RESID 43 (T): C 177.258 177.258 176.703 0.555 RESID 43 (T): CA 67.017 67.017 66.816 0.201 RESID 43 (T): CB 69.500 69.500 68.380 1.120 RESID 43 (T): H 8.479 8.479 7.667 0.812 RESID 44 (I): N 121.898 121.898 121.470 0.428 RESID 44 (I): HA 3.703 3.703 3.888 -0.185 RESID 44 (I): C 178.564 178.564 177.301 1.263 RESID 44 (I): CA 64.064 64.064 64.803 -0.739 RESID 44 (I): CB 36.209 36.209 37.321 -1.112 RESID 44 (I): H 7.807 7.807 7.679 0.128 RESID 45 (A): N 124.002 124.002 123.663 0.339 RESID 45 (A): HA 4.042 4.042 4.169 -0.127 RESID 45 (A): C 179.404 179.404 179.798 -0.394 RESID 45 (A): CA 56.541 56.541 55.770 0.771 RESID 45 (A): CB 18.458 18.458 18.217 0.241 RESID 45 (A): H 9.145 9.145 8.047 1.098 RESID 46 (Q): N 115.753 115.753 117.615 -1.862 RESID 46 (Q): HA 4.023 4.023 4.021 0.002 RESID 46 (Q): C 179.014 179.014 178.820 0.194 RESID 46 (Q): CA 58.953 58.953 58.422 0.531 RESID 46 (Q): CB 28.400 28.400 28.052 0.348 RESID 46 (Q): H 8.459 8.459 8.036 0.423 RESID 47 (S): N 116.041 116.041 117.068 -1.027 RESID 47 (S): HA 4.258 4.258 4.225 0.033 RESID 47 (S): C 177.483 177.483 176.915 0.568 RESID 47 (S): CA 62.328 62.328 62.030 0.298 RESID 47 (S): CB 63.154 63.154 62.833 0.321 RESID 47 (S): H 7.961 7.961 7.979 -0.018 RESID 48 (M): N 122.349 122.349 121.186 1.163 RESID 48 (M): HA 4.376 4.376 4.241 0.135 RESID 48 (M): C 177.798 177.798 178.226 -0.428 RESID 48 (M): CA 58.198 58.198 58.004 0.194 RESID 48 (M): CB 32.102 32.102 32.158 -0.056 RESID 48 (M): H 8.508 8.508 8.480 0.028 RESID 49 (V): N 122.061 122.061 120.953 1.108 RESID 49 (V): HA 3.442 3.442 3.488 -0.046 RESID 49 (V): C 177.910 177.910 178.492 -0.582 RESID 49 (V): CA 67.923 67.923 67.038 0.885 RESID 49 (V): CB 31.759 31.759 31.530 0.229 RESID 49 (V): H 8.541 8.541 8.687 -0.146 RESID 50 (Q): N 118.465 118.465 117.633 0.832 RESID 50 (Q): HA 4.057 4.057 4.045 0.012 RESID 50 (Q): C 179.449 179.449 178.648 0.801 RESID 50 (Q): CA 59.025 59.025 58.335 0.690 RESID 50 (Q): CB 28.007 28.007 27.850 0.157 RESID 50 (Q): H 8.165 8.165 8.525 -0.360 RESID 51 (S): N 117.659 117.659 116.560 1.099 RESID 51 (S): HA 3.854 3.854 4.165 -0.311 RESID 51 (S): C 176.374 176.374 176.696 -0.322 RESID 51 (S): CA 62.642 62.642 61.864 0.778 RESID 51 (S): CB 63.039 63.039 62.763 0.276 RESID 51 (S): H 8.199 8.199 7.876 0.323 RESID 52 (I): N 122.930 122.930 122.236 0.694 RESID 52 (I): HA 3.380 3.380 3.659 -0.279 RESID 52 (I): C 178.684 178.684 177.972 0.712 RESID 52 (I): CA 66.315 66.315 64.960 1.355 RESID 52 (I): CB 37.548 37.548 37.724 -0.176 RESID 52 (I): H 8.068 8.068 7.985 0.083 RESID 53 (Q): N 118.774 118.774 119.324 -0.550 RESID 53 (Q): HA 3.913 3.913 3.982 -0.069 RESID 53 (Q): C 179.014 179.014 178.844 0.170 RESID 53 (Q): CA 59.168 59.168 58.655 0.513 RESID 53 (Q): CB 28.017 28.017 27.842 0.175 RESID 53 (Q): H 8.459 8.459 8.289 0.170 RESID 54 (S): N 115.452 115.452 116.890 -1.438 RESID 54 (S): HA 4.294 4.294 4.218 0.076 RESID 54 (S): C 176.822 176.822 176.949 -0.127 RESID 54 (S): CA 61.276 61.276 62.236 -0.960 RESID 54 (S): CB 62.873 62.873 62.780 0.093 RESID 54 (S): H 8.330 8.330 8.286 0.044 RESID 55 (L): N 121.066 121.066 121.535 -0.469 RESID 55 (L): HA 3.981 3.981 4.079 -0.098 RESID 55 (L): C 179.434 179.434 178.542 0.892 RESID 55 (L): CA 57.976 57.976 57.740 0.236 RESID 55 (L): CB 42.606 42.606 41.542 1.063 RESID 55 (L): H 8.211 8.211 7.772 0.439 RESID 56 (A): N 122.497 122.497 122.080 0.417 RESID 56 (A): HA 4.149 4.149 4.060 0.089 RESID 56 (A): C 180.530 180.530 179.594 0.936 RESID 56 (A): CA 55.069 55.069 54.583 0.486 RESID 56 (A): CB 17.962 17.962 18.290 -0.328 RESID 56 (A): H 8.902 8.902 8.240 0.662 RESID 57 (A): N 122.922 122.922 120.641 2.281 RESID 57 (A): HA 4.157 4.157 4.030 0.127 RESID 57 (A): C 179.344 179.344 179.713 -0.369 RESID 57 (A): CA 54.998 54.998 54.371 0.627 RESID 57 (A): CB 18.029 18.029 18.463 -0.434 RESID 57 (A): H 8.140 8.140 8.279 -0.139 RESID 58 (Q): N 113.359 113.359 116.872 -3.513 RESID 58 (Q): HA 4.362 4.362 4.173 0.189 RESID 58 (Q): C 176.612 176.612 176.650 -0.038 RESID 58 (Q): CA 55.598 55.598 56.993 -1.395 RESID 58 (Q): CB 31.075 31.075 29.851 1.224 RESID 58 (Q): H 7.415 7.415 7.745 -0.330 RESID 59 (G): N 109.012 109.012 106.159 2.853 RESID 59 (G): C 174.856 174.856 173.765 1.091 RESID 59 (G): CA 46.761 46.761 45.092 1.669 RESID 59 (G): H 7.979 7.979 8.070 -0.091 RESID 60 (R): N 115.906 115.906 118.484 -2.578 RESID 60 (R): HA 4.602 4.602 4.625 -0.023 RESID 60 (R): C 175.847 175.847 174.892 0.955 RESID 60 (R): CA 55.808 55.808 54.651 1.157 RESID 60 (R): CB 32.406 32.406 30.470 1.936 RESID 60 (R): H 8.126 8.126 8.268 -0.142 RESID 61 (T): N 107.985 107.985 113.465 -5.480 RESID 61 (T): HA 4.125 4.125 4.415 -0.290 RESID 61 (T): C 173.654 173.654 174.269 -0.615 RESID 61 (T): CA 62.194 62.194 61.959 0.235 RESID 61 (T): CB 69.512 69.512 69.055 0.457 RESID 61 (T): H 7.663 7.663 7.936 -0.273 RESID 62 (S): N 113.733 113.733 121.157 -7.424 RESID 62 (S): HA 4.973 4.973 4.989 -0.017 RESID 62 (S): C 173.207 173.207 173.606 -0.399 RESID 62 (S): CA 56.343 56.343 55.255 1.088 RESID 62 (S): CB 63.992 63.992 64.864 -0.872 RESID 62 (S): H 7.057 7.057 8.330 -1.273 RESID 63 (P): HA 4.702 4.702 4.454 0.248 RESID 63 (P): CA 66.300 66.300 65.782 0.518 RESID 63 (P): CB 32.236 32.236 32.133 0.103 RESID 64 (N): N 114.886 114.886 118.727 -3.841 RESID 64 (N): HA 4.402 4.402 4.461 -0.059 RESID 64 (N): CA 56.251 56.251 56.317 -0.066 RESID 64 (N): CB 38.037 38.037 37.549 0.488 RESID 64 (N): H 8.642 8.642 8.606 0.036 RESID 65 (K): N 119.774 119.774 119.797 -0.023 RESID 65 (K): HA 3.806 3.806 4.001 -0.195 RESID 65 (K): C 178.999 178.999 178.447 0.552 RESID 65 (K): CA 60.878 60.878 59.078 1.800 RESID 65 (K): CB 33.237 33.237 32.086 1.151 RESID 65 (K): H 7.882 7.882 8.126 -0.244 RESID 66 (L): N 117.686 117.686 118.161 -0.475 RESID 66 (L): HA 4.022 4.022 4.050 -0.028 RESID 66 (L): C 178.928 178.928 179.470 -0.542 RESID 66 (L): CA 57.917 57.917 57.350 0.567 RESID 66 (L): CB 41.533 41.533 42.031 -0.498 RESID 66 (L): H 8.666 8.666 8.244 0.422 RESID 67 (Q): N 124.469 124.469 120.244 4.225 RESID 67 (Q): HA 3.292 3.292 3.435 -0.143 RESID 67 (Q): C 178.789 178.789 177.432 1.357 RESID 67 (Q): CA 59.891 59.891 58.500 1.391 RESID 67 (Q): CB 28.159 28.159 28.273 -0.114 RESID 67 (Q): H 8.997 8.997 8.257 0.740 RESID 68 (A): N 121.986 121.986 119.964 2.022 RESID 68 (A): HA 3.810 3.810 4.165 -0.355 RESID 68 (A): C 180.320 180.320 177.980 2.340 RESID 68 (A): CA 55.503 55.503 53.620 1.883 RESID 68 (A): CB 18.212 18.212 18.414 -0.202 RESID 68 (A): H 7.427 7.427 8.330 -0.903 RESID 69 (L): N 118.881 118.881 116.997 1.884 RESID 69 (L): HA 4.052 4.052 4.442 -0.390 RESID 69 (L): C 178.864 178.864 177.446 1.418 RESID 69 (L): CA 57.747 57.747 54.689 3.058 RESID 69 (L): CB 41.894 41.894 42.330 -0.436 RESID 69 (L): H 8.143 8.143 7.317 0.826 RESID 70 (N): N 119.848 119.848 120.293 -0.445 RESID 70 (N): HA 4.391 4.391 4.536 -0.145 RESID 70 (N): C 177.483 177.483 176.915 0.568 RESID 70 (N): CA 57.784 57.784 56.372 1.412 RESID 70 (N): CB 39.472 39.472 39.389 0.083 RESID 70 (N): H 8.456 8.456 7.922 0.534 RESID 71 (M): N 118.843 118.843 118.876 -0.033 RESID 71 (M): HA 4.769 4.769 4.279 0.490 RESID 71 (M): C 178.279 178.279 177.505 0.774 RESID 71 (M): CA 56.415 56.415 58.753 -2.338 RESID 71 (M): CB 29.788 29.788 32.477 -2.689 RESID 71 (M): H 7.757 7.757 7.773 -0.016 RESID 72 (A): N 126.265 126.265 122.792 3.473 RESID 72 (A): HA 4.242 4.242 4.003 0.239 RESID 72 (A): C 179.059 179.059 179.243 -0.184 RESID 72 (A): CA 55.126 55.126 55.306 -0.180 RESID 72 (A): CB 18.923 18.923 17.886 1.037 RESID 72 (A): H 8.559 8.559 8.193 0.366 RESID 73 (F): N 118.887 118.887 119.772 -0.885 RESID 73 (F): HA 4.063 4.063 4.083 -0.020 RESID 73 (F): C 177.258 177.258 176.740 0.518 RESID 73 (F): CA 61.072 61.072 60.672 0.400 RESID 73 (F): CB 39.305 39.305 38.997 0.308 RESID 73 (F): H 8.337 8.337 7.604 0.733 RESID 74 (A): N 122.360 122.360 121.178 1.182 RESID 74 (A): HA 3.231 3.231 3.714 -0.483 RESID 74 (A): C 179.374 179.374 179.661 -0.287 RESID 74 (A): CA 55.816 55.816 54.835 0.981 RESID 74 (A): CB 18.881 18.881 18.262 0.619 RESID 74 (A): H 8.540 8.540 7.898 0.642 RESID 75 (S): N 112.265 112.265 114.547 -2.282 RESID 75 (S): HA 3.858 3.858 4.123 -0.265 RESID 75 (S): CA 62.251 62.251 62.456 -0.205 RESID 75 (S): CB 62.874 62.874 63.040 -0.166 RESID 75 (S): H 8.859 8.859 8.607 0.252 RESID 76 (S): N 118.859 118.859 118.777 0.082 RESID 76 (S): HA 3.964 3.964 4.358 -0.394 RESID 76 (S): CA 63.066 63.066 60.720 2.346 RESID 76 (S): CB 63.377 63.377 62.830 0.547 RESID 76 (S): H 8.065 8.065 7.882 0.183 RESID 77 (M): N 120.030 120.030 118.638 1.392 RESID 77 (M): HA 4.234 4.234 4.123 0.111 RESID 77 (M): C 178.354 178.354 178.346 0.008 RESID 77 (M): CA 57.167 57.167 56.447 0.720 RESID 77 (M): CB 32.728 32.728 30.739 1.989 RESID 77 (M): H 7.397 7.397 8.199 -0.802 RESID 78 (A): N 119.880 119.880 122.773 -2.893 RESID 78 (A): HA 3.903 3.903 4.127 -0.224 RESID 78 (A): C 178.354 178.354 178.903 -0.549 RESID 78 (A): CA 55.140 55.140 55.211 -0.071 RESID 78 (A): CB 19.101 19.101 18.579 0.522 RESID 78 (A): H 7.908 7.908 7.663 0.245 RESID 79 (E): N 117.907 117.907 119.496 -1.589 RESID 79 (E): HA 3.939 3.939 3.909 0.030 RESID 79 (E): C 178.894 178.894 179.064 -0.170 RESID 79 (E): CA 59.700 59.700 58.807 0.893 RESID 79 (E): CB 29.647 29.647 28.198 1.449 RESID 79 (E): H 8.576 8.576 7.912 0.664 RESID 80 (I): N 121.918 121.918 120.712 1.206 RESID 80 (I): HA 3.602 3.602 3.529 0.073 RESID 80 (I): C 179.014 179.014 178.054 0.960 RESID 80 (I): CA 65.131 65.131 65.353 -0.222 RESID 80 (I): CB 37.625 37.625 37.649 -0.024 RESID 80 (I): H 8.065 8.065 8.028 0.037 RESID 81 (A): N 120.266 120.266 121.864 -1.598 RESID 81 (A): HA 4.148 4.148 4.035 0.113 RESID 81 (A): C 177.258 177.258 179.424 -2.166 RESID 81 (A): CA 55.140 55.140 54.621 0.519 RESID 81 (A): CB 19.155 19.155 18.602 0.553 RESID 81 (A): H 8.169 8.169 7.483 0.686 RESID 82 (A): N 114.813 114.813 121.888 -7.075 RESID 82 (A): HA 4.051 4.051 3.985 0.066 RESID 82 (A): C 177.693 177.693 179.952 -2.259 RESID 82 (A): CA 53.767 53.767 55.124 -1.357 RESID 82 (A): CB 20.999 20.999 18.656 2.343 RESID 82 (A): H 8.019 8.019 8.664 -0.645 RESID 83 (S): N 110.140 110.140 112.513 -2.373 RESID 83 (S): HA 4.415 4.415 4.205 0.210 RESID 83 (S): C 174.856 174.856 174.713 0.143 RESID 83 (S): CA 59.772 59.772 61.291 -1.519 RESID 83 (S): CB 64.952 64.952 64.003 0.949 RESID 83 (S): H 7.823 7.823 8.119 -0.296 RESID 84 (E): N 120.696 120.696 119.570 1.126 RESID 84 (E): HA 4.501 4.501 4.410 0.091 RESID 84 (E): C 176.597 176.597 174.126 2.471 RESID 84 (E): CA 56.596 56.596 55.154 1.442 RESID 84 (E): CB 28.537 28.537 32.100 -3.563 RESID 84 (E): H 7.666 7.666 7.428 0.238 RESID 85 (E): N 124.951 124.951 121.453 3.498 RESID 85 (E): HA 4.262 4.262 4.450 -0.188 RESID 85 (E): C 177.258 177.258 174.569 2.689 RESID 85 (E): CA 56.845 56.845 54.631 2.214 RESID 85 (E): CB 30.803 30.803 32.167 -1.364 RESID 85 (E): H 8.735 8.735 8.277 0.458 RESID 86 (G): N 110.356 110.356 109.226 1.130 RESID 86 (G): C 174.856 174.856 174.271 0.585 RESID 86 (G): CA 44.390 44.390 45.227 -0.837 RESID 86 (G): H 8.609 8.609 8.663 -0.054 RESID 87 (G): N 107.569 107.569 110.161 -2.592 RESID 87 (G): C 174.436 174.436 173.852 0.584 RESID 87 (G): CA 44.260 44.260 44.529 -0.269 RESID 87 (G): H 7.931 7.931 8.278 -0.347 RESID 88 (G): N 109.889 109.889 107.636 2.253 RESID 88 (G): C 173.325 173.325 173.457 -0.132 RESID 88 (G): CA 45.166 45.166 43.923 1.243 RESID 88 (G): H 8.650 8.650 7.624 1.026 RESID 89 (S): N 114.731 114.731 118.040 -3.309 RESID 89 (S): HA 4.411 4.411 4.526 -0.115 RESID 89 (S): C 175.066 175.066 175.934 -0.868 RESID 89 (S): CA 57.363 57.363 57.078 0.285 RESID 89 (S): CB 62.483 62.483 64.838 -2.356 RESID 89 (S): H 8.640 8.640 8.243 0.397 RESID 90 (L): N 123.210 123.210 124.807 -1.597 RESID 90 (L): HA 3.975 3.975 3.982 -0.007 RESID 90 (L): C 179.434 179.434 178.313 1.121 RESID 90 (L): CA 58.343 58.343 58.298 0.045 RESID 90 (L): CB 41.364 41.364 41.358 0.006 RESID 90 (L): H 8.976 8.976 8.785 0.191 RESID 91 (S): N 115.789 115.789 111.915 3.874 RESID 91 (S): HA 4.149 4.149 4.215 -0.066 RESID 91 (S): C 177.325 177.325 175.773 1.552 RESID 91 (S): CA 61.794 61.794 61.224 0.570 RESID 91 (S): CB 62.276 62.276 62.277 -0.001 RESID 91 (S): H 8.612 8.612 8.368 0.244 RESID 92 (T): N 122.677 122.677 119.808 2.869 RESID 92 (T): HA 3.919 3.919 4.092 -0.173 RESID 92 (T): C 176.162 176.162 176.546 -0.384 RESID 92 (T): CA 66.719 66.719 66.708 0.011 RESID 92 (T): CB 68.236 68.236 68.298 -0.062 RESID 92 (T): H 7.871 7.871 7.998 -0.127 RESID 93 (K): N 119.820 119.820 122.207 -2.387 RESID 93 (K): HA 3.569 3.569 3.842 -0.273 RESID 93 (K): CA 60.652 60.652 60.221 0.431 RESID 93 (K): CB 33.728 33.728 32.033 1.695 RESID 93 (K): H 8.263 8.263 8.097 0.166 RESID 94 (T): N 113.759 113.759 116.476 -2.717 RESID 94 (T): HA 3.692 3.692 4.009 -0.317 RESID 94 (T): C 177.033 177.033 176.505 0.528 RESID 94 (T): CA 68.122 68.122 67.386 0.736 RESID 94 (T): CB 68.342 68.342 68.681 -0.339 RESID 94 (T): H 8.448 8.448 8.079 0.369 RESID 95 (S): N 117.547 117.547 116.524 1.023 RESID 95 (S): HA 4.262 4.262 4.284 -0.022 RESID 95 (S): C 177.828 177.828 176.994 0.834 RESID 95 (S): CA 61.758 61.758 61.554 0.204 RESID 95 (S): CB 62.667 62.667 62.858 -0.191 RESID 95 (S): H 8.173 8.173 8.502 -0.329 RESID 96 (S): N 121.366 121.366 118.512 2.854 RESID 96 (S): HA 4.035 4.035 4.320 -0.285 RESID 96 (S): CA 62.467 62.467 62.453 0.014 RESID 96 (S): CB 61.755 61.755 63.199 -1.444 RESID 96 (S): H 8.830 8.830 7.987 0.843 RESID 97 (I): N 121.943 121.943 122.490 -0.547 RESID 97 (I): HA 3.809 3.809 3.918 -0.109 RESID 97 (I): C 177.693 177.693 177.887 -0.194 RESID 97 (I): CA 66.042 66.042 65.634 0.408 RESID 97 (I): CB 37.536 37.536 37.933 -0.397 RESID 97 (I): H 8.380 8.380 7.790 0.590 RESID 98 (A): N 122.507 122.507 122.841 -0.334 RESID 98 (A): HA 4.040 4.040 4.065 -0.025 RESID 98 (A): C 180.740 180.740 179.869 0.871 RESID 98 (A): CA 56.388 56.388 55.626 0.762 RESID 98 (A): CB 18.154 18.154 18.125 0.029 RESID 98 (A): H 8.624 8.624 8.437 0.187 RESID 99 (S): N 115.850 115.850 115.262 0.588 RESID 99 (S): HA 4.325 4.325 4.195 0.130 RESID 99 (S): C 177.168 177.168 176.674 0.494 RESID 99 (S): CA 61.867 61.867 61.981 -0.114 RESID 99 (S): CB 63.200 63.200 62.717 0.483 RESID 99 (S): H 8.667 8.667 8.099 0.568 RESID 100 (A): N 124.410 124.410 124.134 0.276 RESID 100 (A): HA 4.142 4.142 4.080 0.062 RESID 100 (A): CA 55.388 55.388 54.937 0.451 RESID 100 (A): CB 18.627 18.627 18.343 0.284 RESID 100 (A): H 8.744 8.744 7.666 1.078 RESID 101 (M): N 119.346 119.346 118.203 1.143 RESID 101 (M): HA 4.368 4.368 4.160 0.208 RESID 101 (M): CA 59.163 59.163 57.553 1.611 RESID 101 (M): CB 33.233 33.233 31.870 1.363 RESID 101 (M): H 9.152 9.152 8.912 0.240 RESID 102 (S): N 117.124 117.124 115.524 1.600 RESID 102 (S): HA 4.382 4.382 4.399 -0.017 RESID 102 (S): CA 63.424 63.424 62.305 1.119 RESID 102 (S): CB 62.639 62.639 62.920 -0.281 RESID 102 (S): H 8.766 8.766 8.207 0.559 RESID 103 (N): N 118.601 118.601 119.863 -1.262 RESID 103 (N): HA 4.466 4.466 4.494 -0.028 RESID 103 (N): CA 56.639 56.639 56.074 0.565 RESID 103 (N): CB 38.307 38.307 38.556 -0.249 RESID 103 (N): H 8.298 8.298 7.791 0.507 RESID 104 (A): N 122.821 122.821 121.909 0.912 RESID 104 (A): HA 4.239 4.239 3.905 0.334 RESID 104 (A): C 181.701 181.701 179.619 2.082 RESID 104 (A): CA 55.272 55.272 54.744 0.528 RESID 104 (A): CB 18.174 18.174 17.799 0.376 RESID 104 (A): H 7.969 7.969 7.746 0.223 RESID 105 (F): N 119.585 119.585 117.339 2.246 RESID 105 (F): HA 4.208 4.208 4.459 -0.251 RESID 105 (F): C 179.224 179.224 178.078 1.146 RESID 105 (F): CA 64.122 64.122 61.567 2.555 RESID 105 (F): CB 39.567 39.567 38.884 0.683 RESID 105 (F): H 8.647 8.647 7.788 0.859 RESID 106 (L): N 121.925 121.925 118.938 2.987 RESID 106 (L): HA 3.699 3.699 4.095 -0.396 RESID 106 (L): C 179.074 179.074 179.418 -0.344 RESID 106 (L): CA 59.055 59.055 57.808 1.247 RESID 106 (L): CB 41.462 41.462 41.517 -0.055 RESID 106 (L): H 8.450 8.450 7.380 1.070 RESID 107 (Q): N 115.214 115.214 117.365 -2.151 RESID 107 (Q): HA 4.102 4.102 4.204 -0.102 RESID 107 (Q): C 176.822 176.822 177.551 -0.729 RESID 107 (Q): CA 57.586 57.586 57.928 -0.342 RESID 107 (Q): CB 29.279 29.279 28.451 0.828 RESID 107 (Q): H 8.444 8.444 7.996 0.448 RESID 108 (T): N 109.014 109.014 112.688 -3.674 RESID 108 (T): HA 4.369 4.369 4.365 0.004 RESID 108 (T): C 175.952 175.952 176.035 -0.083 RESID 108 (T): CA 63.658 63.658 64.011 -0.353 RESID 108 (T): CB 70.179 70.179 68.939 1.240 RESID 108 (T): H 7.631 7.631 7.630 0.001 RESID 109 (T): N 110.844 110.844 114.643 -3.799 RESID 109 (T): HA 4.477 4.477 4.308 0.169 RESID 109 (T): C 176.162 176.162 175.859 0.303 RESID 109 (T): CA 61.728 61.728 62.804 -1.077 RESID 109 (T): CB 70.659 70.659 69.376 1.283 RESID 109 (T): H 8.623 8.623 7.876 0.747 RESID 110 (G): N 109.549 109.549 109.914 -0.365 RESID 110 (G): C 172.889 172.889 173.198 -0.309 RESID 110 (G): CA 45.543 45.543 44.978 0.565 RESID 110 (G): H 8.113 8.113 8.515 -0.402 RESID 111 (V): N 118.903 118.903 119.034 -0.131 RESID 111 (V): HA 4.256 4.256 4.455 -0.199 RESID 111 (V): C 174.421 174.421 174.340 0.081 RESID 111 (V): CA 60.761 60.761 60.380 0.381 RESID 111 (V): CB 35.510 35.510 35.461 0.049 RESID 111 (V): H 7.724 7.724 7.615 0.109 RESID 112 (V): N 124.398 124.398 124.861 -0.463 RESID 112 (V): HA 3.233 3.233 3.958 -0.725 RESID 112 (V): C 174.646 174.646 174.281 0.365 RESID 112 (V): CA 63.735 63.735 60.975 2.760 RESID 112 (V): CB 32.806 32.806 33.083 -0.277 RESID 112 (V): H 8.627 8.627 8.287 0.340 RESID 113 (N): HA 4.569 4.569 4.557 0.012 RESID 113 (N): CA 51.207 51.207 52.742 -1.535 RESID 113 (N): CB 38.381 38.381 39.278 -0.897 RESID 114 (Q): N 125.364 125.364 128.009 -2.645 RESID 114 (Q): HA 3.940 3.940 4.066 -0.126 RESID 114 (Q): C 174.811 174.811 175.490 -0.679 RESID 114 (Q): CA 59.636 59.636 61.184 -1.548 RESID 114 (Q): CB 26.092 26.092 27.344 -1.252 RESID 114 (Q): H 8.731 8.731 8.770 -0.039 RESID 115 (P): HA 4.268 4.268 4.209 0.059 RESID 115 (P): CA 66.661 66.661 65.606 1.055 RESID 115 (P): CB 31.197 31.197 31.237 -0.040 RESID 116 (F): N 118.102 118.102 119.666 -1.564 RESID 116 (F): HA 4.261 4.261 4.167 0.094 RESID 116 (F): C 176.597 176.597 177.581 -0.984 RESID 116 (F): CA 61.290 61.290 61.869 -0.579 RESID 116 (F): CB 39.580 39.580 39.252 0.329 RESID 116 (F): H 7.712 7.712 8.489 -0.777 RESID 117 (I): N 118.950 118.950 117.899 1.051 RESID 117 (I): HA 3.654 3.654 3.899 -0.245 RESID 117 (I): C 178.789 178.789 178.531 0.258 RESID 117 (I): CA 64.640 64.640 64.238 0.402 RESID 117 (I): CB 36.514 36.514 36.735 -0.221 RESID 117 (I): H 7.747 7.747 7.867 -0.120 RESID 118 (N): N 119.204 119.204 118.595 0.609 RESID 118 (N): HA 4.367 4.367 4.498 -0.131 RESID 118 (N): C 177.033 177.033 178.079 -1.046 RESID 118 (N): CA 55.781 55.781 56.620 -0.839 RESID 118 (N): CB 37.485 37.485 38.515 -1.030 RESID 118 (N): H 8.847 8.847 7.975 0.872 RESID 119 (E): N 120.684 120.684 120.170 0.514 RESID 119 (E): HA 3.965 3.965 4.086 -0.121 RESID 119 (E): C 178.564 178.564 178.770 -0.206 RESID 119 (E): CA 59.114 59.114 58.668 0.446 RESID 119 (E): CB 28.518 28.518 28.804 -0.286 RESID 119 (E): H 8.081 8.081 8.617 -0.536 RESID 120 (I): N 118.037 118.037 118.665 -0.628 RESID 120 (I): HA 3.572 3.572 3.828 -0.256 RESID 120 (I): C 178.279 178.279 177.922 0.357 RESID 120 (I): CA 63.098 63.098 63.937 -0.839 RESID 120 (I): CB 35.252 35.252 36.358 -1.105 RESID 120 (I): H 7.948 7.948 7.716 0.232 RESID 121 (T): N 113.671 113.671 111.889 1.782 RESID 121 (T): HA 3.804 3.804 3.999 -0.195 RESID 121 (T): C 177.258 177.258 176.819 0.439 RESID 121 (T): CA 66.771 66.771 65.847 0.923 RESID 121 (T): CB 68.293 68.293 68.601 -0.308 RESID 121 (T): H 8.345 8.345 7.688 0.657 RESID 122 (Q): N 121.849 121.849 121.078 0.771 RESID 122 (Q): HA 3.999 3.999 4.082 -0.083 RESID 122 (Q): C 179.014 179.014 178.342 0.672 RESID 122 (Q): CA 58.766 58.766 58.477 0.289 RESID 122 (Q): CB 28.432 28.432 28.416 0.016 RESID 122 (Q): H 7.589 7.589 7.411 0.178 RESID 123 (L): N 120.855 120.855 120.759 0.096 RESID 123 (L): HA 3.418 3.418 3.739 -0.321 RESID 123 (L): C 178.354 178.354 178.816 -0.462 RESID 123 (L): CA 57.816 57.816 58.091 -0.275 RESID 123 (L): CB 40.851 40.851 41.710 -0.859 RESID 123 (L): H 8.081 8.081 7.796 0.285 RESID 124 (V): N 115.864 115.864 117.338 -1.474 RESID 124 (V): HA 3.350 3.350 3.824 -0.474 RESID 124 (V): C 177.453 177.453 178.327 -0.874 RESID 124 (V): CA 67.473 67.473 66.148 1.325 RESID 124 (V): CB 31.606 31.606 31.299 0.307 RESID 124 (V): H 7.574 7.574 8.044 -0.470 RESID 125 (S): N 110.334 110.334 115.189 -4.855 RESID 125 (S): HA 4.054 4.054 4.156 -0.102 RESID 125 (S): C 175.937 175.937 176.476 -0.539 RESID 125 (S): CA 61.763 61.763 61.334 0.429 RESID 125 (S): CB 62.864 62.864 63.011 -0.148 RESID 125 (S): H 6.950 6.950 7.592 -0.642 RESID 126 (M): N 121.750 121.750 119.376 2.374 RESID 126 (M): HA 3.951 3.951 4.109 -0.158 RESID 126 (M): C 179.254 179.254 178.458 0.796 RESID 126 (M): CA 59.246 59.246 58.704 0.542 RESID 126 (M): CB 33.265 33.265 32.253 1.012 RESID 126 (M): H 8.113 8.113 8.218 -0.105 RESID 127 (F): N 118.909 118.909 117.721 1.188 RESID 127 (F): HA 4.643 4.643 4.275 0.368 RESID 127 (F): C 178.128 178.128 177.093 1.035 RESID 127 (F): CA 56.759 56.759 59.953 -3.193 RESID 127 (F): CB 37.061 37.061 37.531 -0.469 RESID 127 (F): H 8.791 8.791 7.904 0.887 RESID 128 (A): N 122.620 122.620 121.768 0.852 RESID 128 (A): HA 4.176 4.176 4.283 -0.107 RESID 128 (A): C 178.789 178.789 178.870 -0.081 RESID 128 (A): CA 54.665 54.665 54.570 0.095 RESID 128 (A): CB 19.165 19.165 18.382 0.783 RESID 128 (A): H 8.235 8.235 7.563 0.672 RESID 129 (Q): N 116.507 116.507 117.265 -0.758 RESID 129 (Q): HA 4.225 4.225 4.166 0.059 RESID 129 (Q): C 177.258 177.258 178.081 -0.823 RESID 129 (Q): CA 57.018 57.018 57.910 -0.892 RESID 129 (Q): CB 29.125 29.125 28.619 0.506 RESID 129 (Q): H 7.715 7.715 7.662 0.053 RESID 130 (A): N 122.020 122.020 121.056 0.964 RESID 130 (A): HA 4.220 4.220 4.200 0.020 RESID 130 (A): C 178.564 178.564 178.814 -0.250 RESID 130 (A): CA 53.806 53.806 53.228 0.578 RESID 130 (A): CB 18.960 18.960 19.142 -0.182 RESID 130 (A): H 7.775 7.775 7.346 0.429 RESID 131 (G): N 106.006 106.006 106.413 -0.407 RESID 131 (G): C 173.970 173.970 174.838 -0.868 RESID 131 (G): CA 46.113 46.113 45.927 0.186 RESID 131 (G): H 8.110 8.110 8.064 0.046 RESID 132 (M): N 118.637 118.637 116.192 2.445 RESID 132 (M): HA 4.401 4.401 4.529 -0.128 RESID 132 (M): C 175.952 175.952 176.052 -0.100 RESID 132 (M): CA 56.375 56.375 55.090 1.285 RESID 132 (M): CB 32.939 32.939 30.660 2.279 RESID 132 (M): H 7.945 7.945 8.248 -0.303 RESID 133 (N): N 117.955 117.955 116.848 1.107 RESID 133 (N): HA 4.771 4.771 4.538 0.233 RESID 133 (N): C 174.646 174.646 175.787 -1.141 RESID 133 (N): CA 53.488 53.488 54.150 -0.662 RESID 133 (N): CB 39.376 39.376 37.890 1.486 RESID 133 (N): H 8.283 8.283 7.702 0.581 RESID 134 (D): N 120.891 120.891 120.888 0.003 RESID 134 (D): HA 4.619 4.619 4.567 0.052 RESID 134 (D): C 176.162 176.162 176.805 -0.643 RESID 134 (D): CA 54.401 54.401 55.416 -1.015 RESID 134 (D): CB 41.173 41.173 41.830 -0.657 RESID 134 (D): H 8.192 8.192 7.678 0.514 RESID 135 (V): N 119.737 119.737 115.245 4.492 RESID 135 (V): HA 4.180 4.180 3.707 0.473 RESID 135 (V): C 176.162 176.162 175.250 0.912 RESID 135 (V): CA 62.146 62.146 63.792 -1.646 RESID 135 (V): CB 32.730 32.730 30.115 2.615 RESID 135 (V): H 8.056 8.056 7.783 0.273 RESID 136 (S): N 119.689 119.689 109.616 10.073 RESID 136 (S): HA 4.427 4.427 4.099 0.328 RESID 136 (S): C 173.325 173.325 174.161 -0.836 RESID 136 (S): CA 58.351 58.351 59.373 -1.022 RESID 136 (S): CB 64.031 64.031 61.597 2.433 RESID 136 (S): H 8.355 8.355 8.420 -0.065 N HA C CA CB H RESID 4 (N): -0.999 -0.012 ----- -1.176 0.111 0.301 RESID 5 (S): 0.640 -0.064 ----- 0.095 1.542 0.167 RESID 6 (H): -2.979 -0.062 ----- 0.241 -1.111 0.788 RESID 7 (T): 0.941 -0.305 0.312 0.992 0.345 -0.270 RESID 8 (T): -2.322 0.055 -0.098 -0.159 -7.063 0.485 RESID 9 (P): ----- -0.270 ----- -1.392 -0.377 ----- RESID 10 (W): -4.685 -0.324 -0.237 1.202 -0.558 -0.277 RESID 11 (T): -2.555 -0.402 -0.097 2.250 0.581 -0.211 RESID 12 (N): -5.569 -0.549 -0.558 1.454 -0.920 -0.359 RESID 13 (P): ----- -0.199 ----- -0.252 0.043 ----- RESID 14 (G): 3.441 ----- -0.395 0.323 ----- -0.514 RESID 15 (L): 0.639 -0.138 0.148 1.364 0.497 0.391 RESID 16 (A): -0.142 0.148 -0.335 0.445 0.800 -0.761 RESID 17 (E): -0.303 -0.107 -0.356 0.406 -0.533 -0.381 RESID 18 (N): -1.448 -0.014 0.901 -0.366 -0.374 0.590 RESID 19 (F): 2.101 -0.115 -0.339 -0.216 0.818 0.587 RESID 20 (M): 1.645 -0.168 0.709 0.840 1.798 0.313 RESID 21 (N): -2.553 0.016 0.424 -0.947 -0.348 -0.119 RESID 22 (S): 2.879 -0.272 3.816 1.130 -0.305 0.131 RESID 23 (F): 2.181 -0.559 -0.465 2.334 -1.993 0.988 RESID 24 (M): -0.403 0.379 1.346 -0.136 0.581 -0.731 RESID 25 (Q): 2.116 -0.231 2.137 0.734 0.247 0.193 RESID 26 (G): 0.165 ----- 1.113 1.844 ----- 0.248 RESID 27 (L): -1.008 -0.294 0.743 1.281 0.153 0.321 RESID 28 (S): -5.975 -0.210 -0.504 0.949 0.448 -0.537 RESID 29 (S): -1.115 0.040 0.537 -0.082 0.258 -0.087 RESID 30 (M): -0.063 -0.006 -1.561 1.658 -0.030 0.087 RESID 31 (P): ----- 0.148 ----- -0.457 0.751 ----- RESID 32 (G): -1.670 ----- -1.594 -0.056 ----- 0.435 RESID 33 (F): -2.412 -0.226 1.742 0.088 -0.655 0.629 RESID 34 (T): 1.173 -0.302 0.139 0.153 -0.685 -0.297 RESID 35 (A): -1.965 -0.040 0.789 0.167 -0.235 0.136 RESID 36 (S): -0.329 0.133 -0.022 0.068 -0.328 -0.034 RESID 37 (Q): 1.535 -0.068 0.827 0.291 -0.881 -0.090 RESID 38 (L): -2.058 -0.205 1.041 0.350 0.801 0.325 RESID 39 (D): -0.216 0.149 1.139 -0.754 0.938 0.109 RESID 40 (D): 3.977 -0.243 0.880 1.498 -1.488 0.747 RESID 41 (M): -1.434 -0.531 -0.301 1.444 1.369 0.411 RESID 42 (S): 0.544 -0.020 1.069 0.066 -0.080 0.258 RESID 43 (T): 1.654 -0.134 0.555 0.201 1.120 0.812 RESID 44 (I): 0.428 -0.185 1.263 -0.739 -1.112 0.128 RESID 45 (A): 0.339 -0.127 -0.394 0.771 0.241 1.098 RESID 46 (Q): -1.862 0.002 0.194 0.531 0.348 0.423 RESID 47 (S): -1.027 0.033 0.568 0.298 0.321 -0.018 RESID 48 (M): 1.163 0.135 -0.428 0.194 -0.056 0.028 RESID 49 (V): 1.108 -0.046 -0.582 0.885 0.229 -0.146 RESID 50 (Q): 0.832 0.012 0.801 0.690 0.157 -0.360 RESID 51 (S): 1.099 -0.311 -0.322 0.778 0.276 0.323 RESID 52 (I): 0.694 -0.279 0.712 1.355 -0.176 0.083 RESID 53 (Q): -0.550 -0.069 0.170 0.513 0.175 0.170 RESID 54 (S): -1.438 0.076 -0.127 -0.960 0.093 0.044 RESID 55 (L): -0.469 -0.098 0.892 0.236 1.063 0.439 RESID 56 (A): 0.417 0.089 0.936 0.486 -0.328 0.662 RESID 57 (A): 2.281 0.127 -0.369 0.627 -0.434 -0.139 RESID 58 (Q): -3.513 0.189 -0.038 -1.395 1.224 -0.330 RESID 59 (G): 2.853 ----- 1.091 1.669 ----- -0.091 RESID 60 (R): -2.578 -0.023 0.955 1.157 1.936 -0.142 RESID 61 (T): -5.480 -0.290 -0.615 0.235 0.457 -0.273 RESID 62 (S): -7.424 -0.017 -0.399 1.088 -0.872 -1.273 RESID 63 (P): ----- 0.248 ----- 0.518 0.103 ----- RESID 64 (N): -3.841 -0.059 ----- -0.066 0.488 0.036 RESID 65 (K): -0.023 -0.195 0.552 1.800 1.151 -0.244 RESID 66 (L): -0.475 -0.028 -0.542 0.567 -0.498 0.422 RESID 67 (Q): 4.225 -0.143 1.357 1.391 -0.114 0.740 RESID 68 (A): 2.022 -0.355 2.340 1.883 -0.202 -0.903 RESID 69 (L): 1.884 -0.390 1.418 3.058 -0.436 0.826 RESID 70 (N): -0.445 -0.145 0.568 1.412 0.083 0.534 RESID 71 (M): -0.033 0.490 0.774 -2.338 -2.689 -0.016 RESID 72 (A): 3.473 0.239 -0.184 -0.180 1.037 0.366 RESID 73 (F): -0.885 -0.020 0.518 0.400 0.308 0.733 RESID 74 (A): 1.182 -0.483 -0.287 0.981 0.619 0.642 RESID 75 (S): -2.282 -0.265 ----- -0.205 -0.166 0.252 RESID 76 (S): 0.082 -0.394 ----- 2.346 0.547 0.183 RESID 77 (M): 1.392 0.111 0.008 0.720 1.989 -0.802 RESID 78 (A): -2.893 -0.224 -0.549 -0.071 0.522 0.245 RESID 79 (E): -1.589 0.030 -0.170 0.893 1.449 0.664 RESID 80 (I): 1.206 0.073 0.960 -0.222 -0.024 0.037 RESID 81 (A): -1.598 0.113 -2.166 0.519 0.553 0.686 RESID 82 (A): -7.075 0.066 -2.259 -1.357 2.343 -0.645 RESID 83 (S): -2.373 0.210 0.143 -1.519 0.949 -0.296 RESID 84 (E): 1.126 0.091 2.471 1.442 -3.563 0.238 RESID 85 (E): 3.498 -0.188 2.689 2.214 -1.364 0.458 RESID 86 (G): 1.130 ----- 0.585 -0.837 ----- -0.054 RESID 87 (G): -2.592 ----- 0.584 -0.269 ----- -0.347 RESID 88 (G): 2.253 ----- -0.132 1.243 ----- 1.026 RESID 89 (S): -3.309 -0.115 -0.868 0.285 -2.356 0.397 RESID 90 (L): -1.597 -0.007 1.121 0.045 0.006 0.191 RESID 91 (S): 3.874 -0.066 1.552 0.570 -0.001 0.244 RESID 92 (T): 2.869 -0.173 -0.384 0.011 -0.062 -0.127 RESID 93 (K): -2.387 -0.273 ----- 0.431 1.695 0.166 RESID 94 (T): -2.717 -0.317 0.528 0.736 -0.339 0.369 RESID 95 (S): 1.023 -0.022 0.834 0.204 -0.191 -0.329 RESID 96 (S): 2.854 -0.285 ----- 0.014 -1.444 0.843 RESID 97 (I): -0.547 -0.109 -0.194 0.408 -0.397 0.590 RESID 98 (A): -0.334 -0.025 0.871 0.762 0.029 0.187 RESID 99 (S): 0.588 0.130 0.494 -0.114 0.483 0.568 RESID 100 (A): 0.276 0.062 ----- 0.451 0.284 1.078 RESID 101 (M): 1.143 0.208 ----- 1.611 1.363 0.240 RESID 102 (S): 1.600 -0.017 ----- 1.119 -0.281 0.559 RESID 103 (N): -1.262 -0.028 ----- 0.565 -0.249 0.507 RESID 104 (A): 0.912 0.334 2.082 0.528 0.376 0.223 RESID 105 (F): 2.246 -0.251 1.146 2.555 0.683 0.859 RESID 106 (L): 2.987 -0.396 -0.344 1.247 -0.055 1.070 RESID 107 (Q): -2.151 -0.102 -0.729 -0.342 0.828 0.448 RESID 108 (T): -3.674 0.004 -0.083 -0.353 1.240 0.001 RESID 109 (T): -3.799 0.169 0.303 -1.077 1.283 0.747 RESID 110 (G): -0.365 ----- -0.309 0.565 ----- -0.402 RESID 111 (V): -0.131 -0.199 0.081 0.381 0.049 0.109 RESID 112 (V): -0.463 -0.725 0.365 2.760 -0.277 0.340 RESID 113 (N): ----- 0.012 ----- -1.535 -0.897 ----- RESID 114 (Q): -2.645 -0.126 -0.679 -1.548 -1.252 -0.039 RESID 115 (P): ----- 0.059 ----- 1.055 -0.040 ----- RESID 116 (F): -1.564 0.094 -0.984 -0.579 0.329 -0.777 RESID 117 (I): 1.051 -0.245 0.258 0.402 -0.221 -0.120 RESID 118 (N): 0.609 -0.131 -1.046 -0.839 -1.030 0.872 RESID 119 (E): 0.514 -0.121 -0.206 0.446 -0.286 -0.536 RESID 120 (I): -0.628 -0.256 0.357 -0.839 -1.105 0.232 RESID 121 (T): 1.782 -0.195 0.439 0.923 -0.308 0.657 RESID 122 (Q): 0.771 -0.083 0.672 0.289 0.016 0.178 RESID 123 (L): 0.096 -0.321 -0.462 -0.275 -0.859 0.285 RESID 124 (V): -1.474 -0.474 -0.874 1.325 0.307 -0.470 RESID 125 (S): -4.855 -0.102 -0.539 0.429 -0.148 -0.642 RESID 126 (M): 2.374 -0.158 0.796 0.542 1.012 -0.105 RESID 127 (F): 1.188 0.368 1.035 -3.193 -0.469 0.887 RESID 128 (A): 0.852 -0.107 -0.081 0.095 0.783 0.672 RESID 129 (Q): -0.758 0.059 -0.823 -0.892 0.506 0.053 RESID 130 (A): 0.964 0.020 -0.250 0.578 -0.182 0.429 RESID 131 (G): -0.407 ----- -0.868 0.186 ----- 0.046 RESID 132 (M): 2.445 -0.128 -0.100 1.285 2.279 -0.303 RESID 133 (N): 1.107 0.233 -1.141 -0.662 1.486 0.581 RESID 134 (D): 0.003 0.052 -0.643 -1.015 -0.657 0.514 RESID 135 (V): 4.492 0.473 0.912 -1.646 2.615 0.273 RESID 136 (S): 10.073 0.328 -0.836 -1.022 2.433 -0.065 DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 128 Average Difference: 0.146 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 144 Average Difference: 0.077 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 115 Average Difference: -0.243 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 134 Average Difference: -0.359 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 124 Average Difference: -0.071 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 128 Average Difference: -0.172 +/- 0.463 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 111.132 -0.136 RESID 3 (G): CA 45.476 45.476 44.574 0.902 RESID 3 (G): H 8.591 8.591 8.571 0.020 RESID 4 (N): N 118.637 118.637 120.528 -1.891 RESID 4 (N): HA 4.728 4.728 4.583 0.145 RESID 4 (N): CA 53.170 53.170 52.993 0.177 RESID 4 (N): CB 39.064 39.064 38.674 0.390 RESID 4 (N): H 8.318 8.318 8.006 0.312 RESID 5 (S): N 116.285 116.285 117.753 -1.468 RESID 5 (S): HA 4.352 4.352 4.320 0.032 RESID 5 (S): CA 58.593 58.593 58.670 -0.077 RESID 5 (S): CB 63.633 63.633 63.505 0.128 RESID 5 (S): H 8.280 8.280 8.396 -0.117 RESID 6 (H): N 119.777 119.777 123.286 -3.509 RESID 6 (H): HA 4.738 4.738 4.568 0.170 RESID 6 (H): CA 55.344 55.344 56.652 -1.308 RESID 6 (H): CB 29.328 29.328 30.495 -1.167 RESID 6 (H): H 8.460 8.460 8.557 -0.097 RESID 7 (T): N 115.111 115.111 113.583 1.528 RESID 7 (T): HA 4.217 4.217 4.433 -0.216 RESID 7 (T): C 173.970 173.970 173.266 0.704 RESID 7 (T): CA 62.118 62.118 60.975 1.143 RESID 7 (T): CB 69.871 69.871 69.590 0.281 RESID 7 (T): H 8.202 8.202 8.083 0.119 RESID 8 (T): N 113.695 113.695 114.692 -0.997 RESID 8 (T): HA 4.439 4.439 4.425 0.014 RESID 8 (T): C 172.664 172.664 172.475 0.189 RESID 8 (T): CA 58.847 58.847 59.210 -0.363 RESID 8 (T): CB 62.183 62.183 69.236 -7.053 RESID 8 (T): H 8.113 8.113 7.927 0.186 RESID 9 (P): HA 3.965 3.965 4.382 -0.417 RESID 9 (P): CA 63.436 63.436 64.031 -0.595 RESID 9 (P): CB 31.171 31.171 31.209 -0.038 RESID 10 (W): N 108.872 108.872 111.741 -2.869 RESID 10 (W): HA 4.589 4.589 4.998 -0.409 RESID 10 (W): C 175.817 175.817 175.813 0.004 RESID 10 (W): CA 55.172 55.172 55.052 0.120 RESID 10 (W): CB 26.975 26.975 28.581 -1.606 RESID 10 (W): H 6.511 6.511 7.090 -0.579 RESID 11 (T): N 113.736 113.736 117.424 -3.688 RESID 11 (T): HA 3.899 3.899 4.251 -0.352 RESID 11 (T): C 173.970 173.970 173.892 0.078 RESID 11 (T): CA 65.731 65.731 64.627 1.104 RESID 11 (T): CB 69.609 69.609 68.986 0.623 RESID 11 (T): H 7.310 7.310 7.657 -0.347 RESID 12 (N): N 112.814 112.814 116.313 -3.499 RESID 12 (N): HA 4.672 4.672 5.090 -0.418 RESID 12 (N): C 172.889 172.889 173.382 -0.493 RESID 12 (N): CA 52.128 52.128 50.818 1.310 RESID 12 (N): CB 38.699 38.699 38.223 0.476 RESID 12 (N): H 7.234 7.234 7.476 -0.242 RESID 13 (P): HA 4.082 4.082 4.274 -0.192 RESID 13 (P): CA 65.642 65.642 65.812 -0.170 RESID 13 (P): CB 32.053 32.053 31.880 0.173 RESID 14 (G): N 107.424 107.424 107.472 -0.048 RESID 14 (G): C 175.952 175.952 176.644 -0.692 RESID 14 (G): CA 47.190 47.190 46.882 0.308 RESID 14 (G): H 8.288 8.288 8.393 -0.105 RESID 15 (L): N 122.906 122.906 122.162 0.744 RESID 15 (L): HA 4.030 4.030 4.039 -0.009 RESID 15 (L): C 178.564 178.564 178.976 -0.412 RESID 15 (L): CA 57.876 57.876 57.136 0.740 RESID 15 (L): CB 42.316 42.316 41.647 0.669 RESID 15 (L): H 7.956 7.956 8.854 -0.898 RESID 16 (A): N 122.949 122.949 122.793 0.156 RESID 16 (A): HA 4.105 4.105 4.273 -0.168 RESID 16 (A): C 179.104 179.104 179.676 -0.572 RESID 16 (A): CA 55.980 55.980 54.968 1.012 RESID 16 (A): CB 19.135 19.135 18.708 0.427 RESID 16 (A): H 7.598 7.598 7.802 -0.204 RESID 17 (E): N 116.632 116.632 116.442 0.190 RESID 17 (E): HA 3.820 3.820 4.010 -0.190 RESID 17 (E): C 177.993 177.993 178.457 -0.464 RESID 17 (E): CA 59.049 59.049 58.641 0.408 RESID 17 (E): CB 28.721 28.721 29.350 -0.629 RESID 17 (E): H 8.097 8.097 8.092 0.005 RESID 18 (N): N 117.645 117.645 119.035 -1.390 RESID 18 (N): HA 4.427 4.427 4.560 -0.133 RESID 18 (N): C 178.347 178.347 177.425 0.922 RESID 18 (N): CA 56.094 56.094 55.431 0.663 RESID 18 (N): CB 38.124 38.124 38.370 -0.245 RESID 18 (N): H 8.196 8.196 7.686 0.510 RESID 19 (F): N 123.188 123.188 122.693 0.495 RESID 19 (F): HA 3.951 3.951 4.165 -0.214 RESID 19 (F): C 176.837 176.837 177.412 -0.575 RESID 19 (F): CA 61.897 61.897 61.735 0.162 RESID 19 (F): CB 39.729 39.729 39.070 0.659 RESID 19 (F): H 8.868 8.868 8.401 0.467 RESID 20 (M): N 118.140 118.140 117.161 0.979 RESID 20 (M): HA 3.303 3.303 3.715 -0.412 RESID 20 (M): C 178.924 178.924 177.880 1.044 RESID 20 (M): CA 60.043 60.043 59.435 0.608 RESID 20 (M): CB 33.527 33.527 32.232 1.295 RESID 20 (M): H 7.644 7.644 7.608 0.036 RESID 21 (N): N 116.213 116.213 117.849 -1.636 RESID 21 (N): HA 4.453 4.453 4.400 0.053 RESID 21 (N): C 178.249 178.249 177.772 0.477 RESID 21 (N): CA 55.949 55.949 56.358 -0.409 RESID 21 (N): CB 38.097 38.097 38.070 0.027 RESID 21 (N): H 8.169 8.169 7.881 0.288 RESID 22 (S): N 117.086 117.086 116.548 0.538 RESID 22 (S): HA 4.152 4.152 4.109 0.043 RESID 22 (S): C 178.143 178.143 176.227 1.916 RESID 22 (S): CA 62.154 62.154 61.443 0.711 RESID 22 (S): CB 62.709 62.709 62.993 -0.284 RESID 22 (S): H 8.650 8.650 7.944 0.706 RESID 23 (F): N 124.044 124.044 125.306 -1.262 RESID 23 (F): HA 3.868 3.868 4.188 -0.320 RESID 23 (F): C 175.652 175.652 177.095 -1.443 RESID 23 (F): CA 62.118 62.118 61.020 1.098 RESID 23 (F): CB 38.250 38.250 38.889 -0.639 RESID 23 (F): H 8.394 8.394 7.567 0.827 RESID 24 (M): N 117.794 117.794 117.254 0.540 RESID 24 (M): HA 4.177 4.177 3.764 0.413 RESID 24 (M): C 179.797 179.797 178.712 1.085 RESID 24 (M): CA 56.498 56.498 57.203 -0.705 RESID 24 (M): CB 31.903 31.903 30.942 0.961 RESID 24 (M): H 7.781 7.781 8.242 -0.461 RESID 25 (Q): N 119.477 119.477 118.600 0.877 RESID 25 (Q): HA 3.964 3.964 3.963 0.001 RESID 25 (Q): C 179.870 179.870 178.491 1.379 RESID 25 (Q): CA 58.748 58.748 58.360 0.388 RESID 25 (Q): CB 28.384 28.384 28.373 0.011 RESID 25 (Q): H 8.233 8.233 7.943 0.290 RESID 26 (G): N 107.052 107.052 107.215 -0.163 RESID 26 (G): C 176.387 176.387 175.846 0.541 RESID 26 (G): CA 46.673 46.673 46.011 0.662 RESID 26 (G): H 7.936 7.936 7.862 0.074 RESID 27 (L): N 122.471 122.471 122.898 -0.427 RESID 27 (L): HA 3.718 3.718 3.885 -0.167 RESID 27 (L): C 178.564 178.564 178.577 -0.013 RESID 27 (L): CA 57.193 57.193 56.253 0.940 RESID 27 (L): CB 41.693 41.693 41.319 0.374 RESID 27 (L): H 8.157 8.157 8.213 -0.056 RESID 28 (S): N 109.215 109.215 114.506 -5.291 RESID 28 (S): HA 4.064 4.064 4.250 -0.186 RESID 28 (S): C 174.421 174.421 175.169 -0.748 RESID 28 (S): CA 61.444 61.444 60.152 1.292 RESID 28 (S): CB 63.210 63.210 62.484 0.726 RESID 28 (S): H 7.469 7.469 8.180 -0.711 RESID 29 (S): N 114.308 114.308 114.694 -0.386 RESID 29 (S): HA 4.667 4.667 4.556 0.111 RESID 29 (S): C 173.970 173.970 173.464 0.506 RESID 29 (S): CA 57.914 57.914 57.934 -0.020 RESID 29 (S): CB 64.359 64.359 63.722 0.637 RESID 29 (S): H 7.383 7.383 7.522 -0.139 RESID 30 (M): N 122.604 122.604 122.963 -0.359 RESID 30 (M): HA 4.882 4.882 4.939 -0.057 RESID 30 (M): C 174.195 174.195 174.623 -0.428 RESID 30 (M): CA 53.753 53.753 52.132 1.621 RESID 30 (M): CB 32.013 32.013 31.579 0.434 RESID 30 (M): H 7.804 7.804 7.589 0.215 RESID 31 (P): HA 4.666 4.666 4.503 0.163 RESID 31 (P): CA 63.697 63.697 62.916 0.781 RESID 31 (P): CB 32.953 32.953 32.855 0.098 RESID 32 (G): N 104.648 104.648 106.887 -2.239 RESID 32 (G): C 172.454 172.454 174.176 -1.722 RESID 32 (G): CA 45.421 45.421 45.379 0.042 RESID 32 (G): H 8.363 8.363 8.341 0.022 RESID 33 (F): N 116.917 116.917 120.035 -3.118 RESID 33 (F): HA 5.287 5.287 5.087 0.200 RESID 33 (F): C 176.387 176.387 175.081 1.306 RESID 33 (F): CA 56.902 56.902 57.118 -0.216 RESID 33 (F): CB 42.290 42.290 41.506 0.784 RESID 33 (F): H 8.118 8.118 7.499 0.619 RESID 34 (T): N 113.457 113.457 111.782 1.675 RESID 34 (T): HA 4.494 4.494 4.617 -0.123 RESID 34 (T): C 175.066 175.066 174.925 0.141 RESID 34 (T): CA 59.946 59.946 59.464 0.482 RESID 34 (T): CB 70.967 70.967 72.462 -1.495 RESID 34 (T): H 8.727 8.727 8.208 0.519 RESID 35 (A): N 122.737 122.737 123.818 -1.081 RESID 35 (A): HA 4.085 4.085 4.238 -0.153 RESID 35 (A): C 180.755 180.755 178.917 1.838 RESID 35 (A): CA 55.523 55.523 54.075 1.448 RESID 35 (A): CB 18.070 18.070 18.235 -0.165 RESID 35 (A): H 8.913 8.913 8.627 0.286 RESID 36 (S): N 113.331 113.331 111.645 1.686 RESID 36 (S): HA 4.244 4.244 4.508 -0.264 RESID 36 (S): C 177.033 177.033 175.425 1.608 RESID 36 (S): CA 61.453 61.453 60.102 1.351 RESID 36 (S): CB 62.529 62.529 63.363 -0.834 RESID 36 (S): H 8.347 8.347 8.122 0.225 RESID 37 (Q): N 122.548 122.548 121.536 1.012 RESID 37 (Q): HA 4.059 4.059 4.372 -0.313 RESID 37 (Q): C 179.149 179.149 177.701 1.448 RESID 37 (Q): CA 58.967 58.967 58.165 0.802 RESID 37 (Q): CB 28.021 28.021 29.788 -1.768 RESID 37 (Q): H 7.500 7.500 7.824 -0.324 RESID 38 (L): N 117.948 117.948 119.770 -1.822 RESID 38 (L): HA 3.892 3.892 4.081 -0.189 RESID 38 (L): C 179.675 179.675 178.470 1.205 RESID 38 (L): CA 57.959 57.959 57.295 0.664 RESID 38 (L): CB 41.493 41.493 41.054 0.439 RESID 38 (L): H 8.217 8.217 8.118 0.099 RESID 39 (D): N 120.923 120.923 119.208 1.715 RESID 39 (D): HA 4.411 4.411 4.261 0.150 RESID 39 (D): C 179.224 179.224 177.913 1.311 RESID 39 (D): CA 57.606 57.606 58.326 -0.720 RESID 39 (D): CB 41.828 41.828 40.909 0.919 RESID 39 (D): H 8.192 8.192 8.368 -0.176 RESID 40 (D): N 123.608 123.608 118.740 4.868 RESID 40 (D): HA 4.217 4.217 4.489 -0.272 RESID 40 (D): C 179.600 179.600 178.371 1.229 RESID 40 (D): CA 58.640 58.640 56.882 1.758 RESID 40 (D): CB 39.312 39.312 41.356 -2.044 RESID 40 (D): H 8.366 8.366 7.662 0.704 RESID 41 (M): N 118.772 118.772 116.942 1.830 RESID 41 (M): HA 3.638 3.638 4.438 -0.800 RESID 41 (M): C 177.693 177.693 178.262 -0.569 RESID 41 (M): CA 60.513 60.513 58.726 1.787 RESID 41 (M): CB 34.320 34.320 32.526 1.794 RESID 41 (M): H 8.423 8.423 7.555 0.868 RESID 42 (S): N 115.040 115.040 116.199 -1.159 RESID 42 (S): HA 4.168 4.168 4.258 -0.090 RESID 42 (S): C 177.483 177.483 176.235 1.248 RESID 42 (S): CA 61.923 61.923 61.558 0.365 RESID 42 (S): CB 63.084 63.084 62.917 0.167 RESID 42 (S): H 8.901 8.901 8.688 0.213 RESID 43 (T): N 118.747 118.747 119.225 -0.478 RESID 43 (T): HA 3.914 3.914 4.050 -0.136 RESID 43 (T): C 177.258 177.258 176.499 0.759 RESID 43 (T): CA 67.017 67.017 66.984 0.034 RESID 43 (T): CB 69.500 69.500 68.607 0.893 RESID 43 (T): H 8.479 8.479 7.392 1.087 RESID 44 (I): N 121.898 121.898 121.373 0.525 RESID 44 (I): HA 3.703 3.703 3.718 -0.015 RESID 44 (I): C 178.564 178.564 177.407 1.157 RESID 44 (I): CA 64.064 64.064 65.202 -1.138 RESID 44 (I): CB 36.209 36.209 37.446 -1.237 RESID 44 (I): H 7.807 7.807 7.497 0.310 RESID 45 (A): N 124.002 124.002 123.511 0.491 RESID 45 (A): HA 4.042 4.042 3.730 0.312 RESID 45 (A): C 179.404 179.404 179.571 -0.167 RESID 45 (A): CA 56.541 56.541 55.657 0.884 RESID 45 (A): CB 18.458 18.458 18.102 0.356 RESID 45 (A): H 9.145 9.145 8.565 0.580 RESID 46 (Q): N 115.753 115.753 116.907 -1.154 RESID 46 (Q): HA 4.023 4.023 4.004 0.019 RESID 46 (Q): C 179.014 179.014 178.623 0.391 RESID 46 (Q): CA 58.953 58.953 58.515 0.438 RESID 46 (Q): CB 28.400 28.400 28.513 -0.113 RESID 46 (Q): H 8.459 8.459 7.951 0.508 RESID 47 (S): N 116.041 116.041 117.021 -0.980 RESID 47 (S): HA 4.258 4.258 4.184 0.074 RESID 47 (S): C 177.483 177.483 176.810 0.673 RESID 47 (S): CA 62.328 62.328 61.759 0.569 RESID 47 (S): CB 63.154 63.154 63.087 0.067 RESID 47 (S): H 7.961 7.961 8.162 -0.201 RESID 48 (M): N 122.349 122.349 121.177 1.172 RESID 48 (M): HA 4.376 4.376 4.254 0.122 RESID 48 (M): C 177.798 177.798 178.515 -0.717 RESID 48 (M): CA 58.198 58.198 57.688 0.510 RESID 48 (M): CB 32.102 32.102 31.729 0.373 RESID 48 (M): H 8.508 8.508 8.484 0.024 RESID 49 (V): N 122.061 122.061 120.027 2.034 RESID 49 (V): HA 3.442 3.442 3.559 -0.117 RESID 49 (V): C 177.910 177.910 178.585 -0.675 RESID 49 (V): CA 67.923 67.923 67.111 0.812 RESID 49 (V): CB 31.759 31.759 30.746 1.013 RESID 49 (V): H 8.541 8.541 8.229 0.312 RESID 50 (Q): N 118.465 118.465 117.861 0.604 RESID 50 (Q): HA 4.057 4.057 4.017 0.040 RESID 50 (Q): C 179.449 179.449 178.626 0.823 RESID 50 (Q): CA 59.025 59.025 58.842 0.183 RESID 50 (Q): CB 28.007 28.007 28.548 -0.541 RESID 50 (Q): H 8.165 8.165 8.596 -0.431 RESID 51 (S): N 117.659 117.659 118.232 -0.573 RESID 51 (S): HA 3.854 3.854 4.173 -0.319 RESID 51 (S): C 176.374 176.374 176.450 -0.076 RESID 51 (S): CA 62.642 62.642 62.773 -0.131 RESID 51 (S): CB 63.039 63.039 62.740 0.299 RESID 51 (S): H 8.199 8.199 8.144 0.055 RESID 52 (I): N 122.930 122.930 122.528 0.402 RESID 52 (I): HA 3.380 3.380 3.565 -0.185 RESID 52 (I): C 178.684 178.684 177.850 0.834 RESID 52 (I): CA 66.315 66.315 65.537 0.778 RESID 52 (I): CB 37.548 37.548 37.654 -0.106 RESID 52 (I): H 8.068 8.068 8.239 -0.171 RESID 53 (Q): N 118.774 118.774 118.620 0.154 RESID 53 (Q): HA 3.913 3.913 3.936 -0.023 RESID 53 (Q): C 179.014 179.014 178.631 0.383 RESID 53 (Q): CA 59.168 59.168 59.386 -0.218 RESID 53 (Q): CB 28.017 28.017 28.578 -0.561 RESID 53 (Q): H 8.459 8.459 7.957 0.502 RESID 54 (S): N 115.452 115.452 117.102 -1.650 RESID 54 (S): HA 4.294 4.294 4.218 0.076 RESID 54 (S): C 176.822 176.822 176.623 0.199 RESID 54 (S): CA 61.276 61.276 62.402 -1.126 RESID 54 (S): CB 62.873 62.873 62.924 -0.051 RESID 54 (S): H 8.330 8.330 8.013 0.317 RESID 55 (L): N 121.066 121.066 121.526 -0.460 RESID 55 (L): HA 3.981 3.981 4.106 -0.125 RESID 55 (L): C 179.434 179.434 178.470 0.964 RESID 55 (L): CA 57.976 57.976 57.546 0.430 RESID 55 (L): CB 42.606 42.606 41.547 1.059 RESID 55 (L): H 8.211 8.211 8.243 -0.032 RESID 56 (A): N 122.497 122.497 122.353 0.144 RESID 56 (A): HA 4.149 4.149 4.139 0.010 RESID 56 (A): C 180.530 180.530 179.559 0.971 RESID 56 (A): CA 55.069 55.069 54.543 0.526 RESID 56 (A): CB 17.962 17.962 18.289 -0.327 RESID 56 (A): H 8.902 8.902 8.341 0.561 RESID 57 (A): N 122.922 122.922 120.406 2.516 RESID 57 (A): HA 4.157 4.157 4.050 0.107 RESID 57 (A): C 179.344 179.344 179.661 -0.317 RESID 57 (A): CA 54.998 54.998 54.366 0.632 RESID 57 (A): CB 18.029 18.029 18.439 -0.409 RESID 57 (A): H 8.140 8.140 7.941 0.199 RESID 58 (Q): N 113.359 113.359 117.069 -3.710 RESID 58 (Q): HA 4.362 4.362 4.241 0.121 RESID 58 (Q): C 176.612 176.612 177.033 -0.421 RESID 58 (Q): CA 55.598 55.598 56.395 -0.797 RESID 58 (Q): CB 31.075 31.075 29.669 1.405 RESID 58 (Q): H 7.415 7.415 7.850 -0.435 RESID 59 (G): N 109.012 109.012 105.537 3.475 RESID 59 (G): C 174.856 174.856 174.806 0.050 RESID 59 (G): CA 46.761 46.761 44.969 1.792 RESID 59 (G): H 7.979 7.979 8.098 -0.119 RESID 60 (R): N 115.906 115.906 117.697 -1.791 RESID 60 (R): HA 4.602 4.602 4.456 0.146 RESID 60 (R): C 175.847 175.847 176.423 -0.576 RESID 60 (R): CA 55.808 55.808 54.431 1.377 RESID 60 (R): CB 32.406 32.406 30.165 2.241 RESID 60 (R): H 8.126 8.126 8.396 -0.270 RESID 61 (T): N 107.985 107.985 114.978 -6.993 RESID 61 (T): HA 4.125 4.125 4.277 -0.152 RESID 61 (T): C 173.654 173.654 174.077 -0.423 RESID 61 (T): CA 62.194 62.194 63.263 -1.069 RESID 61 (T): CB 69.512 69.512 69.077 0.435 RESID 61 (T): H 7.663 7.663 7.640 0.023 RESID 62 (S): N 113.733 113.733 120.332 -6.599 RESID 62 (S): HA 4.973 4.973 4.841 0.132 RESID 62 (S): C 173.207 173.207 173.522 -0.315 RESID 62 (S): CA 56.343 56.343 56.181 0.162 RESID 62 (S): CB 63.992 63.992 65.634 -1.642 RESID 62 (S): H 7.057 7.057 7.793 -0.736 RESID 63 (P): HA 4.702 4.702 4.817 -0.115 RESID 63 (P): CA 66.300 66.300 65.800 0.500 RESID 63 (P): CB 32.236 32.236 32.048 0.188 RESID 64 (N): N 114.886 114.886 116.667 -1.781 RESID 64 (N): HA 4.402 4.402 4.416 -0.014 RESID 64 (N): CA 56.251 56.251 55.913 0.338 RESID 64 (N): CB 38.037 38.037 37.115 0.922 RESID 64 (N): H 8.642 8.642 8.696 -0.054 RESID 65 (K): N 119.774 119.774 122.327 -2.553 RESID 65 (K): HA 3.806 3.806 4.106 -0.300 RESID 65 (K): C 178.999 178.999 178.873 0.126 RESID 65 (K): CA 60.878 60.878 58.805 2.073 RESID 65 (K): CB 33.237 33.237 32.129 1.108 RESID 65 (K): H 7.882 7.882 7.660 0.222 RESID 66 (L): N 117.686 117.686 118.891 -1.205 RESID 66 (L): HA 4.022 4.022 3.964 0.058 RESID 66 (L): C 178.928 178.928 178.469 0.459 RESID 66 (L): CA 57.917 57.917 58.046 -0.129 RESID 66 (L): CB 41.533 41.533 41.590 -0.057 RESID 66 (L): H 8.666 8.666 8.076 0.590 RESID 67 (Q): N 124.469 124.469 119.802 4.667 RESID 67 (Q): HA 3.292 3.292 3.397 -0.105 RESID 67 (Q): C 178.789 178.789 177.941 0.848 RESID 67 (Q): CA 59.891 59.891 58.994 0.897 RESID 67 (Q): CB 28.159 28.159 28.014 0.145 RESID 67 (Q): H 8.997 8.997 8.150 0.847 RESID 68 (A): N 121.986 121.986 121.820 0.166 RESID 68 (A): HA 3.810 3.810 3.992 -0.182 RESID 68 (A): C 180.320 180.320 179.757 0.563 RESID 68 (A): CA 55.503 55.503 54.894 0.609 RESID 68 (A): CB 18.212 18.212 18.107 0.105 RESID 68 (A): H 7.427 7.427 7.962 -0.535 RESID 69 (L): N 118.881 118.881 119.443 -0.562 RESID 69 (L): HA 4.052 4.052 3.899 0.153 RESID 69 (L): C 178.864 178.864 179.071 -0.207 RESID 69 (L): CA 57.747 57.747 58.050 -0.303 RESID 69 (L): CB 41.894 41.894 41.440 0.454 RESID 69 (L): H 8.143 8.143 7.738 0.405 RESID 70 (N): N 119.848 119.848 117.785 2.063 RESID 70 (N): HA 4.391 4.391 4.539 -0.148 RESID 70 (N): C 177.483 177.483 177.862 -0.379 RESID 70 (N): CA 57.784 57.784 56.246 1.538 RESID 70 (N): CB 39.472 39.472 38.040 1.432 RESID 70 (N): H 8.456 8.456 8.459 -0.003 RESID 71 (M): N 118.843 118.843 119.389 -0.546 RESID 71 (M): HA 4.769 4.769 4.280 0.489 RESID 71 (M): C 178.279 178.279 178.187 0.092 RESID 71 (M): CA 56.415 56.415 57.124 -0.709 RESID 71 (M): CB 29.788 29.788 31.283 -1.495 RESID 71 (M): H 7.757 7.757 7.958 -0.201 RESID 72 (A): N 126.265 126.265 122.820 3.445 RESID 72 (A): HA 4.242 4.242 4.056 0.186 RESID 72 (A): C 179.059 179.059 179.701 -0.642 RESID 72 (A): CA 55.126 55.126 55.208 -0.082 RESID 72 (A): CB 18.923 18.923 17.987 0.936 RESID 72 (A): H 8.559 8.559 8.500 0.059 RESID 73 (F): N 118.887 118.887 120.624 -1.737 RESID 73 (F): HA 4.063 4.063 4.307 -0.244 RESID 73 (F): C 177.258 177.258 177.337 -0.079 RESID 73 (F): CA 61.072 61.072 60.405 0.667 RESID 73 (F): CB 39.305 39.305 39.083 0.223 RESID 73 (F): H 8.337 8.337 8.627 -0.290 RESID 74 (A): N 122.360 122.360 121.737 0.623 RESID 74 (A): HA 3.231 3.231 3.611 -0.380 RESID 74 (A): C 179.374 179.374 179.560 -0.186 RESID 74 (A): CA 55.816 55.816 54.970 0.846 RESID 74 (A): CB 18.881 18.881 18.172 0.709 RESID 74 (A): H 8.540 8.540 8.382 0.158 RESID 75 (S): N 112.265 112.265 114.188 -1.923 RESID 75 (S): HA 3.858 3.858 3.915 -0.057 RESID 75 (S): CA 62.251 62.251 61.663 0.587 RESID 75 (S): CB 62.874 62.874 63.312 -0.438 RESID 75 (S): H 8.859 8.859 8.493 0.366 RESID 76 (S): N 118.859 118.859 118.536 0.323 RESID 76 (S): HA 3.964 3.964 4.430 -0.466 RESID 76 (S): CA 63.066 63.066 61.171 1.895 RESID 76 (S): CB 63.377 63.377 63.166 0.211 RESID 76 (S): H 8.065 8.065 7.698 0.367 RESID 77 (M): N 120.030 120.030 121.181 -1.151 RESID 77 (M): HA 4.234 4.234 4.189 0.045 RESID 77 (M): C 178.354 178.354 178.341 0.013 RESID 77 (M): CA 57.167 57.167 56.913 0.254 RESID 77 (M): CB 32.728 32.728 30.934 1.794 RESID 77 (M): H 7.397 7.397 7.774 -0.377 RESID 78 (A): N 119.880 119.880 122.177 -2.297 RESID 78 (A): HA 3.903 3.903 3.882 0.021 RESID 78 (A): C 178.354 178.354 178.714 -0.360 RESID 78 (A): CA 55.140 55.140 55.085 0.055 RESID 78 (A): CB 19.101 19.101 17.734 1.367 RESID 78 (A): H 7.908 7.908 7.680 0.228 RESID 79 (E): N 117.907 117.907 119.637 -1.730 RESID 79 (E): HA 3.939 3.939 3.775 0.164 RESID 79 (E): C 178.894 178.894 179.038 -0.144 RESID 79 (E): CA 59.700 59.700 59.207 0.493 RESID 79 (E): CB 29.647 29.647 29.544 0.103 RESID 79 (E): H 8.576 8.576 7.437 1.139 RESID 80 (I): N 121.918 121.918 119.154 2.764 RESID 80 (I): HA 3.602 3.602 3.724 -0.122 RESID 80 (I): C 179.014 179.014 177.921 1.093 RESID 80 (I): CA 65.131 65.131 64.579 0.552 RESID 80 (I): CB 37.625 37.625 37.825 -0.200 RESID 80 (I): H 8.065 8.065 8.113 -0.048 RESID 81 (A): N 120.266 120.266 122.519 -2.253 RESID 81 (A): HA 4.148 4.148 4.034 0.114 RESID 81 (A): C 177.258 177.258 178.655 -1.397 RESID 81 (A): CA 55.140 55.140 54.349 0.791 RESID 81 (A): CB 19.155 19.155 18.799 0.357 RESID 81 (A): H 8.169 8.169 7.815 0.354 RESID 82 (A): N 114.813 114.813 118.339 -3.526 RESID 82 (A): HA 4.051 4.051 4.165 -0.114 RESID 82 (A): C 177.693 177.693 178.840 -1.147 RESID 82 (A): CA 53.767 53.767 53.572 0.195 RESID 82 (A): CB 20.999 20.999 18.530 2.469 RESID 82 (A): H 8.019 8.019 8.209 -0.190 RESID 83 (S): N 110.140 110.140 113.949 -3.809 RESID 83 (S): HA 4.415 4.415 4.334 0.081 RESID 83 (S): C 174.856 174.856 175.043 -0.187 RESID 83 (S): CA 59.772 59.772 60.592 -0.820 RESID 83 (S): CB 64.952 64.952 63.626 1.326 RESID 83 (S): H 7.823 7.823 7.364 0.459 RESID 84 (E): N 120.696 120.696 119.046 1.650 RESID 84 (E): HA 4.501 4.501 4.483 0.018 RESID 84 (E): C 176.597 176.597 174.335 2.262 RESID 84 (E): CA 56.596 56.596 55.538 1.058 RESID 84 (E): CB 28.537 28.537 33.065 -4.528 RESID 84 (E): H 7.666 7.666 7.597 0.069 RESID 85 (E): N 124.951 124.951 119.380 5.571 RESID 85 (E): HA 4.262 4.262 4.297 -0.035 RESID 85 (E): C 177.258 177.258 175.919 1.339 RESID 85 (E): CA 56.845 56.845 54.706 2.139 RESID 85 (E): CB 30.803 30.803 31.473 -0.669 RESID 85 (E): H 8.735 8.735 8.340 0.395 RESID 86 (G): N 110.356 110.356 106.748 3.608 RESID 86 (G): C 174.856 174.856 174.469 0.387 RESID 86 (G): CA 44.390 44.390 45.238 -0.848 RESID 86 (G): H 8.609 8.609 7.810 0.799 RESID 87 (G): N 107.569 107.569 111.091 -3.522 RESID 87 (G): C 174.436 174.436 173.582 0.854 RESID 87 (G): CA 44.260 44.260 44.459 -0.199 RESID 87 (G): H 7.931 7.931 7.879 0.052 RESID 88 (G): N 109.889 109.889 106.027 3.862 RESID 88 (G): C 173.325 173.325 172.459 0.866 RESID 88 (G): CA 45.166 45.166 44.962 0.204 RESID 88 (G): H 8.650 8.650 7.449 1.201 RESID 89 (S): N 114.731 114.731 115.354 -0.623 RESID 89 (S): HA 4.411 4.411 4.795 -0.384 RESID 89 (S): C 175.066 175.066 175.505 -0.439 RESID 89 (S): CA 57.363 57.363 57.344 0.019 RESID 89 (S): CB 62.483 62.483 64.198 -1.716 RESID 89 (S): H 8.640 8.640 8.048 0.592 RESID 90 (L): N 123.210 123.210 124.016 -0.806 RESID 90 (L): HA 3.975 3.975 3.976 -0.001 RESID 90 (L): C 179.434 179.434 178.548 0.886 RESID 90 (L): CA 58.343 58.343 58.480 -0.137 RESID 90 (L): CB 41.364 41.364 41.927 -0.563 RESID 90 (L): H 8.976 8.976 8.858 0.118 RESID 91 (S): N 115.789 115.789 113.617 2.172 RESID 91 (S): HA 4.149 4.149 4.218 -0.069 RESID 91 (S): C 177.325 177.325 176.167 1.158 RESID 91 (S): CA 61.794 61.794 61.596 0.198 RESID 91 (S): CB 62.276 62.276 62.277 -0.001 RESID 91 (S): H 8.612 8.612 8.382 0.230 RESID 92 (T): N 122.677 122.677 117.688 4.989 RESID 92 (T): HA 3.919 3.919 4.091 -0.172 RESID 92 (T): C 176.162 176.162 176.251 -0.089 RESID 92 (T): CA 66.719 66.719 65.791 0.928 RESID 92 (T): CB 68.236 68.236 68.468 -0.232 RESID 92 (T): H 7.871 7.871 8.015 -0.144 RESID 93 (K): N 119.820 119.820 117.051 2.769 RESID 93 (K): HA 3.569 3.569 4.444 -0.875 RESID 93 (K): CA 60.652 60.652 58.129 2.523 RESID 93 (K): CB 33.728 33.728 31.540 2.188 RESID 93 (K): H 8.263 8.263 7.882 0.381 RESID 94 (T): N 113.759 113.759 118.766 -5.007 RESID 94 (T): HA 3.692 3.692 4.231 -0.539 RESID 94 (T): C 177.033 177.033 176.231 0.802 RESID 94 (T): CA 68.122 68.122 66.615 1.507 RESID 94 (T): CB 68.342 68.342 68.777 -0.435 RESID 94 (T): H 8.448 8.448 7.587 0.861 RESID 95 (S): N 117.547 117.547 118.009 -0.462 RESID 95 (S): HA 4.262 4.262 4.202 0.060 RESID 95 (S): C 177.828 177.828 176.238 1.590 RESID 95 (S): CA 61.758 61.758 61.420 0.338 RESID 95 (S): CB 62.667 62.667 62.591 0.076 RESID 95 (S): H 8.173 8.173 7.885 0.288 RESID 96 (S): N 121.366 121.366 117.898 3.468 RESID 96 (S): HA 4.035 4.035 4.221 -0.186 RESID 96 (S): CA 62.467 62.467 61.749 0.718 RESID 96 (S): CB 61.755 61.755 63.157 -1.403 RESID 96 (S): H 8.830 8.830 7.685 1.145 RESID 97 (I): N 121.943 121.943 121.564 0.379 RESID 97 (I): HA 3.809 3.809 3.855 -0.046 RESID 97 (I): C 177.693 177.693 177.652 0.041 RESID 97 (I): CA 66.042 66.042 64.803 1.239 RESID 97 (I): CB 37.536 37.536 37.930 -0.394 RESID 97 (I): H 8.380 8.380 7.585 0.795 RESID 98 (A): N 122.507 122.507 122.408 0.099 RESID 98 (A): HA 4.040 4.040 4.046 -0.006 RESID 98 (A): C 180.740 180.740 179.740 1.000 RESID 98 (A): CA 56.388 56.388 55.574 0.814 RESID 98 (A): CB 18.154 18.154 17.945 0.209 RESID 98 (A): H 8.624 8.624 7.748 0.876 RESID 99 (S): N 115.850 115.850 113.476 2.374 RESID 99 (S): HA 4.325 4.325 4.309 0.016 RESID 99 (S): C 177.168 177.168 176.398 0.770 RESID 99 (S): CA 61.867 61.867 60.753 1.114 RESID 99 (S): CB 63.200 63.200 63.134 0.066 RESID 99 (S): H 8.667 8.667 8.544 0.123 RESID 100 (A): N 124.410 124.410 123.545 0.865 RESID 100 (A): HA 4.142 4.142 4.189 -0.047 RESID 100 (A): CA 55.388 55.388 54.556 0.833 RESID 100 (A): CB 18.627 18.627 18.570 0.057 RESID 100 (A): H 8.744 8.744 7.288 1.456 RESID 101 (M): N 119.346 119.346 119.282 0.064 RESID 101 (M): HA 4.368 4.368 4.294 0.074 RESID 101 (M): CA 59.163 59.163 57.658 1.505 RESID 101 (M): CB 33.233 33.233 32.294 0.939 RESID 101 (M): H 9.152 9.152 8.785 0.367 RESID 102 (S): N 117.124 117.124 114.875 2.249 RESID 102 (S): HA 4.382 4.382 4.377 0.005 RESID 102 (S): CA 63.424 63.424 61.445 1.979 RESID 102 (S): CB 62.639 62.639 62.732 -0.093 RESID 102 (S): H 8.766 8.766 8.405 0.361 RESID 103 (N): N 118.601 118.601 121.304 -2.703 RESID 103 (N): HA 4.466 4.466 4.491 -0.025 RESID 103 (N): CA 56.639 56.639 55.985 0.654 RESID 103 (N): CB 38.307 38.307 38.507 -0.200 RESID 103 (N): H 8.298 8.298 7.693 0.605 RESID 104 (A): N 122.821 122.821 121.075 1.746 RESID 104 (A): HA 4.239 4.239 4.007 0.232 RESID 104 (A): C 181.701 181.701 179.694 2.007 RESID 104 (A): CA 55.272 55.272 54.565 0.708 RESID 104 (A): CB 18.174 18.174 18.233 -0.059 RESID 104 (A): H 7.969 7.969 7.468 0.501 RESID 105 (F): N 119.585 119.585 118.046 1.539 RESID 105 (F): HA 4.208 4.208 4.487 -0.279 RESID 105 (F): C 179.224 179.224 178.197 1.027 RESID 105 (F): CA 64.122 64.122 61.592 2.530 RESID 105 (F): CB 39.567 39.567 39.012 0.555 RESID 105 (F): H 8.647 8.647 7.956 0.691 RESID 106 (L): N 121.925 121.925 115.207 6.718 RESID 106 (L): HA 3.699 3.699 4.076 -0.377 RESID 106 (L): C 179.074 179.074 178.660 0.414 RESID 106 (L): CA 59.055 59.055 56.240 2.815 RESID 106 (L): CB 41.462 41.462 40.840 0.622 RESID 106 (L): H 8.450 8.450 8.064 0.386 RESID 107 (Q): N 115.214 115.214 118.478 -3.264 RESID 107 (Q): HA 4.102 4.102 4.374 -0.272 RESID 107 (Q): C 176.822 176.822 177.656 -0.834 RESID 107 (Q): CA 57.586 57.586 57.885 -0.299 RESID 107 (Q): CB 29.279 29.279 29.231 0.048 RESID 107 (Q): H 8.444 8.444 7.822 0.622 RESID 108 (T): N 109.014 109.014 113.121 -4.107 RESID 108 (T): HA 4.369 4.369 4.252 0.117 RESID 108 (T): C 175.952 175.952 176.366 -0.414 RESID 108 (T): CA 63.658 63.658 64.803 -1.145 RESID 108 (T): CB 70.179 70.179 69.086 1.093 RESID 108 (T): H 7.631 7.631 8.070 -0.439 RESID 109 (T): N 110.844 110.844 112.567 -1.723 RESID 109 (T): HA 4.477 4.477 4.260 0.217 RESID 109 (T): C 176.162 176.162 175.966 0.196 RESID 109 (T): CA 61.728 61.728 62.831 -1.103 RESID 109 (T): CB 70.659 70.659 70.578 0.081 RESID 109 (T): H 8.623 8.623 7.700 0.923 RESID 110 (G): N 109.549 109.549 110.557 -1.008 RESID 110 (G): C 172.889 172.889 173.238 -0.349 RESID 110 (G): CA 45.543 45.543 44.982 0.561 RESID 110 (G): H 8.113 8.113 8.370 -0.257 RESID 111 (V): N 118.903 118.903 119.597 -0.694 RESID 111 (V): HA 4.256 4.256 4.568 -0.312 RESID 111 (V): C 174.421 174.421 173.843 0.578 RESID 111 (V): CA 60.761 60.761 60.537 0.224 RESID 111 (V): CB 35.510 35.510 35.760 -0.250 RESID 111 (V): H 7.724 7.724 7.554 0.170 RESID 112 (V): N 124.398 124.398 123.986 0.412 RESID 112 (V): HA 3.233 3.233 4.139 -0.906 RESID 112 (V): C 174.646 174.646 174.194 0.452 RESID 112 (V): CA 63.735 63.735 59.986 3.749 RESID 112 (V): CB 32.806 32.806 34.649 -1.843 RESID 112 (V): H 8.627 8.627 8.368 0.259 RESID 113 (N): HA 4.569 4.569 4.537 0.032 RESID 113 (N): CA 51.207 51.207 53.385 -2.178 RESID 113 (N): CB 38.381 38.381 38.350 0.031 RESID 114 (Q): N 125.364 125.364 126.304 -0.940 RESID 114 (Q): HA 3.940 3.940 4.135 -0.195 RESID 114 (Q): C 174.811 174.811 175.683 -0.872 RESID 114 (Q): CA 59.636 59.636 61.052 -1.416 RESID 114 (Q): CB 26.092 26.092 27.530 -1.438 RESID 114 (Q): H 8.731 8.731 8.523 0.208 RESID 115 (P): HA 4.268 4.268 4.210 0.058 RESID 115 (P): CA 66.661 66.661 65.721 0.940 RESID 115 (P): CB 31.197 31.197 31.266 -0.069 RESID 116 (F): N 118.102 118.102 118.788 -0.686 RESID 116 (F): HA 4.261 4.261 4.185 0.076 RESID 116 (F): C 176.597 176.597 177.597 -1.000 RESID 116 (F): CA 61.290 61.290 61.738 -0.448 RESID 116 (F): CB 39.580 39.580 39.154 0.426 RESID 116 (F): H 7.712 7.712 7.991 -0.279 RESID 117 (I): N 118.950 118.950 118.345 0.605 RESID 117 (I): HA 3.654 3.654 3.796 -0.142 RESID 117 (I): C 178.789 178.789 178.263 0.526 RESID 117 (I): CA 64.640 64.640 63.842 0.798 RESID 117 (I): CB 36.514 36.514 36.544 -0.030 RESID 117 (I): H 7.747 7.747 7.824 -0.077 RESID 118 (N): N 119.204 119.204 118.345 0.859 RESID 118 (N): HA 4.367 4.367 4.531 -0.164 RESID 118 (N): C 177.033 177.033 178.017 -0.984 RESID 118 (N): CA 55.781 55.781 56.299 -0.518 RESID 118 (N): CB 37.485 37.485 38.544 -1.058 RESID 118 (N): H 8.847 8.847 8.087 0.760 RESID 119 (E): N 120.684 120.684 120.556 0.128 RESID 119 (E): HA 3.965 3.965 4.169 -0.204 RESID 119 (E): C 178.564 178.564 178.751 -0.187 RESID 119 (E): CA 59.114 59.114 58.578 0.536 RESID 119 (E): CB 28.518 28.518 29.277 -0.759 RESID 119 (E): H 8.081 8.081 7.897 0.184 RESID 120 (I): N 118.037 118.037 119.764 -1.727 RESID 120 (I): HA 3.572 3.572 3.756 -0.184 RESID 120 (I): C 178.279 178.279 178.262 0.017 RESID 120 (I): CA 63.098 63.098 63.985 -0.887 RESID 120 (I): CB 35.252 35.252 36.369 -1.117 RESID 120 (I): H 7.948 7.948 7.948 0.000 RESID 121 (T): N 113.671 113.671 113.519 0.152 RESID 121 (T): HA 3.804 3.804 4.010 -0.206 RESID 121 (T): C 177.258 177.258 176.918 0.340 RESID 121 (T): CA 66.771 66.771 66.638 0.133 RESID 121 (T): CB 68.293 68.293 68.029 0.264 RESID 121 (T): H 8.345 8.345 7.883 0.462 RESID 122 (Q): N 121.849 121.849 121.820 0.029 RESID 122 (Q): HA 3.999 3.999 4.100 -0.101 RESID 122 (Q): C 179.014 179.014 178.603 0.411 RESID 122 (Q): CA 58.766 58.766 58.724 0.042 RESID 122 (Q): CB 28.432 28.432 28.398 0.033 RESID 122 (Q): H 7.589 7.589 7.492 0.097 RESID 123 (L): N 120.855 120.855 120.831 0.024 RESID 123 (L): HA 3.418 3.418 4.090 -0.672 RESID 123 (L): C 178.354 178.354 178.903 -0.549 RESID 123 (L): CA 57.816 57.816 58.342 -0.526 RESID 123 (L): CB 40.851 40.851 41.602 -0.751 RESID 123 (L): H 8.081 8.081 8.286 -0.205 RESID 124 (V): N 115.864 115.864 118.082 -2.218 RESID 124 (V): HA 3.350 3.350 3.605 -0.255 RESID 124 (V): C 177.453 177.453 178.608 -1.155 RESID 124 (V): CA 67.473 67.473 66.152 1.321 RESID 124 (V): CB 31.606 31.606 31.501 0.105 RESID 124 (V): H 7.574 7.574 8.059 -0.485 RESID 125 (S): N 110.334 110.334 114.438 -4.104 RESID 125 (S): HA 4.054 4.054 4.215 -0.161 RESID 125 (S): C 175.937 175.937 176.246 -0.309 RESID 125 (S): CA 61.763 61.763 61.993 -0.230 RESID 125 (S): CB 62.864 62.864 63.371 -0.507 RESID 125 (S): H 6.950 6.950 7.562 -0.612 RESID 126 (M): N 121.750 121.750 119.496 2.254 RESID 126 (M): HA 3.951 3.951 4.369 -0.418 RESID 126 (M): C 179.254 179.254 178.075 1.179 RESID 126 (M): CA 59.246 59.246 58.681 0.565 RESID 126 (M): CB 33.265 33.265 32.683 0.582 RESID 126 (M): H 8.113 8.113 8.269 -0.156 RESID 127 (F): N 118.909 118.909 118.918 -0.009 RESID 127 (F): HA 4.643 4.643 4.243 0.400 RESID 127 (F): C 178.128 178.128 177.051 1.077 RESID 127 (F): CA 56.759 56.759 61.210 -4.451 RESID 127 (F): CB 37.061 37.061 37.862 -0.801 RESID 127 (F): H 8.791 8.791 8.794 -0.003 RESID 128 (A): N 122.620 122.620 121.678 0.942 RESID 128 (A): HA 4.176 4.176 4.181 -0.005 RESID 128 (A): C 178.789 178.789 178.538 0.251 RESID 128 (A): CA 54.665 54.665 54.418 0.247 RESID 128 (A): CB 19.165 19.165 18.487 0.678 RESID 128 (A): H 8.235 8.235 7.769 0.466 RESID 129 (Q): N 116.507 116.507 117.166 -0.659 RESID 129 (Q): HA 4.225 4.225 4.168 0.057 RESID 129 (Q): C 177.258 177.258 178.032 -0.774 RESID 129 (Q): CA 57.018 57.018 57.747 -0.729 RESID 129 (Q): CB 29.125 29.125 28.607 0.518 RESID 129 (Q): H 7.715 7.715 7.591 0.124 RESID 130 (A): N 122.020 122.020 121.411 0.609 RESID 130 (A): HA 4.220 4.220 4.097 0.123 RESID 130 (A): C 178.564 178.564 178.600 -0.036 RESID 130 (A): CA 53.806 53.806 53.109 0.697 RESID 130 (A): CB 18.960 18.960 18.735 0.225 RESID 130 (A): H 7.775 7.775 7.288 0.487 RESID 131 (G): N 106.006 106.006 107.362 -1.356 RESID 131 (G): C 173.970 173.970 174.531 -0.561 RESID 131 (G): CA 46.113 46.113 45.954 0.159 RESID 131 (G): H 8.110 8.110 7.913 0.197 RESID 132 (M): N 118.637 118.637 114.254 4.383 RESID 132 (M): HA 4.401 4.401 4.690 -0.289 RESID 132 (M): C 175.952 175.952 175.576 0.376 RESID 132 (M): CA 56.375 56.375 53.772 2.603 RESID 132 (M): CB 32.939 32.939 31.714 1.225 RESID 132 (M): H 7.945 7.945 8.085 -0.140 RESID 133 (N): N 117.955 117.955 120.176 -2.221 RESID 133 (N): HA 4.771 4.771 4.613 0.158 RESID 133 (N): C 174.646 174.646 176.126 -1.480 RESID 133 (N): CA 53.488 53.488 54.934 -1.446 RESID 133 (N): CB 39.376 39.376 38.066 1.310 RESID 133 (N): H 8.283 8.283 7.978 0.305 RESID 134 (D): N 120.891 120.891 120.672 0.219 RESID 134 (D): HA 4.619 4.619 4.534 0.085 RESID 134 (D): C 176.162 176.162 175.824 0.338 RESID 134 (D): CA 54.401 54.401 54.725 -0.324 RESID 134 (D): CB 41.173 41.173 41.179 -0.006 RESID 134 (D): H 8.192 8.192 8.435 -0.243 RESID 135 (V): N 119.737 119.737 115.703 4.034 RESID 135 (V): HA 4.180 4.180 3.756 0.424 RESID 135 (V): C 176.162 176.162 175.650 0.512 RESID 135 (V): CA 62.146 62.146 63.118 -0.972 RESID 135 (V): CB 32.730 32.730 30.369 2.361 RESID 135 (V): H 8.056 8.056 7.940 0.116 RESID 136 (S): N 119.689 119.689 122.376 -2.687 RESID 136 (S): HA 4.427 4.427 4.405 0.022 RESID 136 (S): C 173.325 173.325 174.428 -1.103 RESID 136 (S): CA 58.351 58.351 59.261 -0.910 RESID 136 (S): CB 64.031 64.031 61.736 2.295 RESID 136 (S): H 8.355 8.355 8.563 -0.208 N HA C CA CB H RESID 4 (N): -1.891 0.145 ----- 0.177 0.390 0.312 RESID 5 (S): -1.468 0.032 ----- -0.077 0.128 -0.117 RESID 6 (H): -3.509 0.170 ----- -1.308 -1.167 -0.097 RESID 7 (T): 1.528 -0.216 0.704 1.143 0.281 0.119 RESID 8 (T): -0.997 0.014 0.189 -0.363 -7.053 0.186 RESID 9 (P): ----- -0.417 ----- -0.595 -0.038 ----- RESID 10 (W): -2.869 -0.409 0.004 0.120 -1.606 -0.579 RESID 11 (T): -3.688 -0.352 0.078 1.104 0.623 -0.347 RESID 12 (N): -3.499 -0.418 -0.493 1.310 0.476 -0.242 RESID 13 (P): ----- -0.192 ----- -0.170 0.173 ----- RESID 14 (G): -0.048 ----- -0.692 0.308 ----- -0.105 RESID 15 (L): 0.744 -0.009 -0.412 0.740 0.669 -0.898 RESID 16 (A): 0.156 -0.168 -0.572 1.012 0.427 -0.204 RESID 17 (E): 0.190 -0.190 -0.464 0.408 -0.629 0.005 RESID 18 (N): -1.390 -0.133 0.922 0.663 -0.245 0.510 RESID 19 (F): 0.495 -0.214 -0.575 0.162 0.659 0.467 RESID 20 (M): 0.979 -0.412 1.044 0.608 1.295 0.036 RESID 21 (N): -1.636 0.053 0.477 -0.409 0.027 0.288 RESID 22 (S): 0.538 0.043 1.916 0.711 -0.284 0.706 RESID 23 (F): -1.262 -0.320 -1.443 1.098 -0.639 0.827 RESID 24 (M): 0.540 0.413 1.085 -0.705 0.961 -0.461 RESID 25 (Q): 0.877 0.001 1.379 0.388 0.011 0.290 RESID 26 (G): -0.163 ----- 0.541 0.662 ----- 0.074 RESID 27 (L): -0.427 -0.167 -0.013 0.940 0.374 -0.056 RESID 28 (S): -5.291 -0.186 -0.748 1.292 0.726 -0.711 RESID 29 (S): -0.386 0.111 0.506 -0.020 0.637 -0.139 RESID 30 (M): -0.359 -0.057 -0.428 1.621 0.434 0.215 RESID 31 (P): ----- 0.163 ----- 0.781 0.098 ----- RESID 32 (G): -2.239 ----- -1.722 0.042 ----- 0.022 RESID 33 (F): -3.118 0.200 1.306 -0.216 0.784 0.619 RESID 34 (T): 1.675 -0.123 0.141 0.482 -1.495 0.519 RESID 35 (A): -1.081 -0.153 1.838 1.448 -0.165 0.286 RESID 36 (S): 1.686 -0.264 1.608 1.351 -0.834 0.225 RESID 37 (Q): 1.012 -0.313 1.448 0.802 -1.768 -0.324 RESID 38 (L): -1.822 -0.189 1.205 0.664 0.439 0.099 RESID 39 (D): 1.715 0.150 1.311 -0.720 0.919 -0.176 RESID 40 (D): 4.868 -0.272 1.229 1.758 -2.044 0.704 RESID 41 (M): 1.830 -0.800 -0.569 1.787 1.794 0.868 RESID 42 (S): -1.159 -0.090 1.248 0.365 0.167 0.213 RESID 43 (T): -0.478 -0.136 0.759 0.034 0.893 1.087 RESID 44 (I): 0.525 -0.015 1.157 -1.138 -1.237 0.310 RESID 45 (A): 0.491 0.312 -0.167 0.884 0.356 0.580 RESID 46 (Q): -1.154 0.019 0.391 0.438 -0.113 0.508 RESID 47 (S): -0.980 0.074 0.673 0.569 0.067 -0.201 RESID 48 (M): 1.172 0.122 -0.717 0.510 0.373 0.024 RESID 49 (V): 2.034 -0.117 -0.675 0.812 1.013 0.312 RESID 50 (Q): 0.604 0.040 0.823 0.183 -0.541 -0.431 RESID 51 (S): -0.573 -0.319 -0.076 -0.131 0.299 0.055 RESID 52 (I): 0.402 -0.185 0.834 0.778 -0.106 -0.171 RESID 53 (Q): 0.154 -0.023 0.383 -0.218 -0.561 0.502 RESID 54 (S): -1.650 0.076 0.199 -1.126 -0.051 0.317 RESID 55 (L): -0.460 -0.125 0.964 0.430 1.059 -0.032 RESID 56 (A): 0.144 0.010 0.971 0.526 -0.327 0.561 RESID 57 (A): 2.516 0.107 -0.317 0.632 -0.409 0.199 RESID 58 (Q): -3.710 0.121 -0.421 -0.797 1.405 -0.435 RESID 59 (G): 3.475 ----- 0.050 1.792 ----- -0.119 RESID 60 (R): -1.791 0.146 -0.576 1.377 2.241 -0.270 RESID 61 (T): -6.993 -0.152 -0.423 -1.069 0.435 0.023 RESID 62 (S): -6.599 0.132 -0.315 0.162 -1.642 -0.736 RESID 63 (P): ----- -0.115 ----- 0.500 0.188 ----- RESID 64 (N): -1.781 -0.014 ----- 0.338 0.922 -0.054 RESID 65 (K): -2.553 -0.300 0.126 2.073 1.108 0.222 RESID 66 (L): -1.205 0.058 0.459 -0.129 -0.057 0.590 RESID 67 (Q): 4.667 -0.105 0.848 0.897 0.145 0.847 RESID 68 (A): 0.166 -0.182 0.563 0.609 0.105 -0.535 RESID 69 (L): -0.562 0.153 -0.207 -0.303 0.454 0.405 RESID 70 (N): 2.063 -0.148 -0.379 1.538 1.432 -0.003 RESID 71 (M): -0.546 0.489 0.092 -0.709 -1.495 -0.201 RESID 72 (A): 3.445 0.186 -0.642 -0.082 0.936 0.059 RESID 73 (F): -1.737 -0.244 -0.079 0.667 0.223 -0.290 RESID 74 (A): 0.623 -0.380 -0.186 0.846 0.709 0.158 RESID 75 (S): -1.923 -0.057 ----- 0.587 -0.438 0.366 RESID 76 (S): 0.323 -0.466 ----- 1.895 0.211 0.367 RESID 77 (M): -1.151 0.045 0.013 0.254 1.794 -0.377 RESID 78 (A): -2.297 0.021 -0.360 0.055 1.367 0.228 RESID 79 (E): -1.730 0.164 -0.144 0.493 0.103 1.139 RESID 80 (I): 2.764 -0.122 1.093 0.552 -0.200 -0.048 RESID 81 (A): -2.253 0.114 -1.397 0.791 0.357 0.354 RESID 82 (A): -3.526 -0.114 -1.147 0.195 2.469 -0.190 RESID 83 (S): -3.809 0.081 -0.187 -0.820 1.326 0.459 RESID 84 (E): 1.650 0.018 2.262 1.058 -4.528 0.069 RESID 85 (E): 5.571 -0.035 1.339 2.139 -0.669 0.395 RESID 86 (G): 3.608 ----- 0.387 -0.848 ----- 0.799 RESID 87 (G): -3.522 ----- 0.854 -0.199 ----- 0.052 RESID 88 (G): 3.862 ----- 0.866 0.204 ----- 1.201 RESID 89 (S): -0.623 -0.384 -0.439 0.019 -1.716 0.592 RESID 90 (L): -0.806 -0.001 0.886 -0.137 -0.563 0.118 RESID 91 (S): 2.172 -0.069 1.158 0.198 -0.001 0.230 RESID 92 (T): 4.989 -0.172 -0.089 0.928 -0.232 -0.144 RESID 93 (K): 2.769 -0.875 ----- 2.523 2.188 0.381 RESID 94 (T): -5.007 -0.539 0.802 1.507 -0.435 0.861 RESID 95 (S): -0.462 0.060 1.590 0.338 0.076 0.288 RESID 96 (S): 3.468 -0.186 ----- 0.718 -1.403 1.145 RESID 97 (I): 0.379 -0.046 0.041 1.239 -0.394 0.795 RESID 98 (A): 0.099 -0.006 1.000 0.814 0.209 0.876 RESID 99 (S): 2.374 0.016 0.770 1.114 0.066 0.123 RESID 100 (A): 0.865 -0.047 ----- 0.833 0.057 1.456 RESID 101 (M): 0.064 0.074 ----- 1.505 0.939 0.367 RESID 102 (S): 2.249 0.005 ----- 1.979 -0.093 0.361 RESID 103 (N): -2.703 -0.025 ----- 0.654 -0.200 0.605 RESID 104 (A): 1.746 0.232 2.007 0.708 -0.059 0.501 RESID 105 (F): 1.539 -0.279 1.027 2.530 0.555 0.691 RESID 106 (L): 6.718 -0.377 0.414 2.815 0.622 0.386 RESID 107 (Q): -3.264 -0.272 -0.834 -0.299 0.048 0.622 RESID 108 (T): -4.107 0.117 -0.414 -1.145 1.093 -0.439 RESID 109 (T): -1.723 0.217 0.196 -1.103 0.081 0.923 RESID 110 (G): -1.008 ----- -0.349 0.561 ----- -0.257 RESID 111 (V): -0.694 -0.312 0.578 0.224 -0.250 0.170 RESID 112 (V): 0.412 -0.906 0.452 3.749 -1.843 0.259 RESID 113 (N): ----- 0.032 ----- -2.178 0.031 ----- RESID 114 (Q): -0.940 -0.195 -0.872 -1.416 -1.438 0.208 RESID 115 (P): ----- 0.058 ----- 0.940 -0.069 ----- RESID 116 (F): -0.686 0.076 -1.000 -0.448 0.426 -0.279 RESID 117 (I): 0.605 -0.142 0.526 0.798 -0.030 -0.077 RESID 118 (N): 0.859 -0.164 -0.984 -0.518 -1.058 0.760 RESID 119 (E): 0.128 -0.204 -0.187 0.536 -0.759 0.184 RESID 120 (I): -1.727 -0.184 0.017 -0.887 -1.117 0.000 RESID 121 (T): 0.152 -0.206 0.340 0.133 0.264 0.462 RESID 122 (Q): 0.029 -0.101 0.411 0.042 0.033 0.097 RESID 123 (L): 0.024 -0.672 -0.549 -0.526 -0.751 -0.205 RESID 124 (V): -2.218 -0.255 -1.155 1.321 0.105 -0.485 RESID 125 (S): -4.104 -0.161 -0.309 -0.230 -0.507 -0.612 RESID 126 (M): 2.254 -0.418 1.179 0.565 0.582 -0.156 RESID 127 (F): -0.009 0.400 1.077 -4.451 -0.801 -0.003 RESID 128 (A): 0.942 -0.005 0.251 0.247 0.678 0.466 RESID 129 (Q): -0.659 0.057 -0.774 -0.729 0.518 0.124 RESID 130 (A): 0.609 0.123 -0.036 0.697 0.225 0.487 RESID 131 (G): -1.356 ----- -0.561 0.159 ----- 0.197 RESID 132 (M): 4.383 -0.289 0.376 2.603 1.225 -0.140 RESID 133 (N): -2.221 0.158 -1.480 -1.446 1.310 0.305 RESID 134 (D): 0.219 0.085 0.338 -0.324 -0.006 -0.243 RESID 135 (V): 4.034 0.424 0.512 -0.972 2.361 0.116 RESID 136 (S): -2.687 0.022 -1.103 -0.910 2.295 -0.208 DATA CS_STAT_INFO N RMS: 2.391 ppm Count: 128 Average Difference: 0.197 +/- 2.392 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 144 Average Difference: 0.069 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 115 Average Difference: -0.213 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 134 Average Difference: -0.394 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 124 Average Difference: -0.052 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 128 Average Difference: -0.181 +/- 0.433 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 108.879 2.117 RESID 3 (G): CA 45.476 45.476 44.637 0.839 RESID 3 (G): H 8.591 8.591 8.367 0.224 RESID 4 (N): N 118.637 118.637 120.116 -1.479 RESID 4 (N): HA 4.728 4.728 4.891 -0.163 RESID 4 (N): CA 53.170 53.170 52.749 0.421 RESID 4 (N): CB 39.064 39.064 38.972 0.091 RESID 4 (N): H 8.318 8.318 8.416 -0.098 RESID 5 (S): N 116.285 116.285 120.818 -4.533 RESID 5 (S): HA 4.352 4.352 4.463 -0.111 RESID 5 (S): CA 58.593 58.593 58.644 -0.051 RESID 5 (S): CB 63.633 63.633 62.621 1.012 RESID 5 (S): H 8.280 8.280 8.915 -0.635 RESID 6 (H): N 119.777 119.777 124.904 -5.127 RESID 6 (H): HA 4.738 4.738 4.462 0.276 RESID 6 (H): CA 55.344 55.344 57.860 -2.516 RESID 6 (H): CB 29.328 29.328 30.537 -1.209 RESID 6 (H): H 8.460 8.460 8.479 -0.019 RESID 7 (T): N 115.111 115.111 110.600 4.511 RESID 7 (T): HA 4.217 4.217 4.354 -0.137 RESID 7 (T): C 173.970 173.970 172.642 1.328 RESID 7 (T): CA 62.118 62.118 61.771 0.347 RESID 7 (T): CB 69.871 69.871 69.406 0.465 RESID 7 (T): H 8.202 8.202 8.016 0.186 RESID 8 (T): N 113.695 113.695 115.302 -1.607 RESID 8 (T): HA 4.439 4.439 4.422 0.017 RESID 8 (T): C 172.664 172.664 173.333 -0.669 RESID 8 (T): CA 58.847 58.847 59.086 -0.239 RESID 8 (T): CB 62.183 62.183 69.156 -6.973 RESID 8 (T): H 8.113 8.113 7.701 0.412 RESID 9 (P): HA 3.965 3.965 4.266 -0.301 RESID 9 (P): CA 63.436 63.436 64.183 -0.747 RESID 9 (P): CB 31.171 31.171 31.930 -0.759 RESID 10 (W): N 108.872 108.872 111.158 -2.286 RESID 10 (W): HA 4.589 4.589 5.059 -0.470 RESID 10 (W): C 175.817 175.817 175.991 -0.174 RESID 10 (W): CA 55.172 55.172 54.582 0.590 RESID 10 (W): CB 26.975 26.975 28.224 -1.249 RESID 10 (W): H 6.511 6.511 6.793 -0.282 RESID 11 (T): N 113.736 113.736 116.353 -2.617 RESID 11 (T): HA 3.899 3.899 4.158 -0.259 RESID 11 (T): C 173.970 173.970 173.382 0.588 RESID 11 (T): CA 65.731 65.731 64.320 1.411 RESID 11 (T): CB 69.609 69.609 68.886 0.723 RESID 11 (T): H 7.310 7.310 7.635 -0.325 RESID 12 (N): N 112.814 112.814 114.917 -2.103 RESID 12 (N): HA 4.672 4.672 5.130 -0.458 RESID 12 (N): C 172.889 172.889 173.371 -0.482 RESID 12 (N): CA 52.128 52.128 50.794 1.333 RESID 12 (N): CB 38.699 38.699 38.999 -0.300 RESID 12 (N): H 7.234 7.234 7.379 -0.145 RESID 13 (P): HA 4.082 4.082 4.251 -0.169 RESID 13 (P): CA 65.642 65.642 65.555 0.087 RESID 13 (P): CB 32.053 32.053 31.925 0.128 RESID 14 (G): N 107.424 107.424 104.848 2.576 RESID 14 (G): C 175.952 175.952 175.528 0.424 RESID 14 (G): CA 47.190 47.190 46.477 0.713 RESID 14 (G): H 8.288 8.288 8.006 0.282 RESID 15 (L): N 122.906 122.906 119.778 3.128 RESID 15 (L): HA 4.030 4.030 4.290 -0.260 RESID 15 (L): C 178.564 178.564 177.650 0.914 RESID 15 (L): CA 57.876 57.876 55.233 2.643 RESID 15 (L): CB 42.316 42.316 42.774 -0.458 RESID 15 (L): H 7.956 7.956 7.687 0.269 RESID 16 (A): N 122.949 122.949 123.109 -0.160 RESID 16 (A): HA 4.105 4.105 4.334 -0.229 RESID 16 (A): C 179.104 179.104 179.473 -0.369 RESID 16 (A): CA 55.980 55.980 55.356 0.624 RESID 16 (A): CB 19.135 19.135 18.779 0.356 RESID 16 (A): H 7.598 7.598 7.935 -0.337 RESID 17 (E): N 116.632 116.632 116.984 -0.352 RESID 17 (E): HA 3.820 3.820 4.023 -0.203 RESID 17 (E): C 177.993 177.993 178.191 -0.198 RESID 17 (E): CA 59.049 59.049 58.424 0.625 RESID 17 (E): CB 28.721 28.721 29.004 -0.283 RESID 17 (E): H 8.097 8.097 8.409 -0.312 RESID 18 (N): N 117.645 117.645 119.039 -1.394 RESID 18 (N): HA 4.427 4.427 4.370 0.057 RESID 18 (N): C 178.347 178.347 177.088 1.259 RESID 18 (N): CA 56.094 56.094 56.274 -0.180 RESID 18 (N): CB 38.124 38.124 38.235 -0.111 RESID 18 (N): H 8.196 8.196 7.859 0.337 RESID 19 (F): N 123.188 123.188 118.390 4.798 RESID 19 (F): HA 3.951 3.951 4.173 -0.222 RESID 19 (F): C 176.837 176.837 178.789 -1.952 RESID 19 (F): CA 61.897 61.897 61.523 0.374 RESID 19 (F): CB 39.729 39.729 38.426 1.303 RESID 19 (F): H 8.868 8.868 7.556 1.312 RESID 20 (M): N 118.140 118.140 117.287 0.853 RESID 20 (M): HA 3.303 3.303 3.817 -0.514 RESID 20 (M): C 178.924 178.924 178.120 0.804 RESID 20 (M): CA 60.043 60.043 57.056 2.987 RESID 20 (M): CB 33.527 33.527 30.747 2.780 RESID 20 (M): H 7.644 7.644 7.586 0.058 RESID 21 (N): N 116.213 116.213 119.353 -3.140 RESID 21 (N): HA 4.453 4.453 4.415 0.038 RESID 21 (N): C 178.249 178.249 178.000 0.249 RESID 21 (N): CA 55.949 55.949 56.499 -0.550 RESID 21 (N): CB 38.097 38.097 38.362 -0.265 RESID 21 (N): H 8.169 8.169 7.854 0.315 RESID 22 (S): N 117.086 117.086 115.191 1.895 RESID 22 (S): HA 4.152 4.152 4.249 -0.097 RESID 22 (S): C 178.143 178.143 175.625 2.518 RESID 22 (S): CA 62.154 62.154 60.752 1.402 RESID 22 (S): CB 62.709 62.709 62.903 -0.194 RESID 22 (S): H 8.650 8.650 8.312 0.338 RESID 23 (F): N 124.044 124.044 122.940 1.104 RESID 23 (F): HA 3.868 3.868 4.618 -0.750 RESID 23 (F): C 175.652 175.652 176.994 -1.342 RESID 23 (F): CA 62.118 62.118 60.318 1.800 RESID 23 (F): CB 38.250 38.250 40.213 -1.963 RESID 23 (F): H 8.394 8.394 7.718 0.676 RESID 24 (M): N 117.794 117.794 117.840 -0.046 RESID 24 (M): HA 4.177 4.177 3.911 0.266 RESID 24 (M): C 179.797 179.797 178.562 1.235 RESID 24 (M): CA 56.498 56.498 56.914 -0.416 RESID 24 (M): CB 31.903 31.903 31.329 0.574 RESID 24 (M): H 7.781 7.781 8.446 -0.665 RESID 25 (Q): N 119.477 119.477 118.511 0.966 RESID 25 (Q): HA 3.964 3.964 4.085 -0.121 RESID 25 (Q): C 179.870 179.870 177.864 2.006 RESID 25 (Q): CA 58.748 58.748 58.423 0.325 RESID 25 (Q): CB 28.384 28.384 28.035 0.349 RESID 25 (Q): H 8.233 8.233 7.932 0.301 RESID 26 (G): N 107.052 107.052 106.942 0.110 RESID 26 (G): C 176.387 176.387 175.569 0.818 RESID 26 (G): CA 46.673 46.673 44.925 1.748 RESID 26 (G): H 7.936 7.936 7.684 0.252 RESID 27 (L): N 122.471 122.471 123.330 -0.859 RESID 27 (L): HA 3.718 3.718 3.984 -0.266 RESID 27 (L): C 178.564 178.564 178.168 0.396 RESID 27 (L): CA 57.193 57.193 56.236 0.957 RESID 27 (L): CB 41.693 41.693 41.524 0.169 RESID 27 (L): H 8.157 8.157 8.098 0.059 RESID 28 (S): N 109.215 109.215 114.164 -4.949 RESID 28 (S): HA 4.064 4.064 4.314 -0.250 RESID 28 (S): C 174.421 174.421 174.986 -0.565 RESID 28 (S): CA 61.444 61.444 59.921 1.523 RESID 28 (S): CB 63.210 63.210 62.387 0.823 RESID 28 (S): H 7.469 7.469 7.868 -0.399 RESID 29 (S): N 114.308 114.308 114.761 -0.453 RESID 29 (S): HA 4.667 4.667 4.540 0.127 RESID 29 (S): C 173.970 173.970 173.473 0.497 RESID 29 (S): CA 57.914 57.914 57.744 0.170 RESID 29 (S): CB 64.359 64.359 63.575 0.784 RESID 29 (S): H 7.383 7.383 7.692 -0.309 RESID 30 (M): N 122.604 122.604 122.230 0.374 RESID 30 (M): HA 4.882 4.882 4.963 -0.081 RESID 30 (M): C 174.195 174.195 175.282 -1.087 RESID 30 (M): CA 53.753 53.753 51.798 1.955 RESID 30 (M): CB 32.013 32.013 31.783 0.230 RESID 30 (M): H 7.804 7.804 7.605 0.199 RESID 31 (P): HA 4.666 4.666 4.568 0.098 RESID 31 (P): CA 63.697 63.697 63.871 -0.174 RESID 31 (P): CB 32.953 32.953 32.164 0.789 RESID 32 (G): N 104.648 104.648 105.583 -0.935 RESID 32 (G): C 172.454 172.454 174.093 -1.639 RESID 32 (G): CA 45.421 45.421 45.299 0.122 RESID 32 (G): H 8.363 8.363 8.605 -0.242 RESID 33 (F): N 116.917 116.917 119.291 -2.374 RESID 33 (F): HA 5.287 5.287 4.854 0.433 RESID 33 (F): C 176.387 176.387 174.422 1.965 RESID 33 (F): CA 56.902 56.902 57.276 -0.374 RESID 33 (F): CB 42.290 42.290 42.348 -0.058 RESID 33 (F): H 8.118 8.118 7.446 0.672 RESID 34 (T): N 113.457 113.457 112.803 0.654 RESID 34 (T): HA 4.494 4.494 4.696 -0.202 RESID 34 (T): C 175.066 175.066 175.359 -0.293 RESID 34 (T): CA 59.946 59.946 59.194 0.752 RESID 34 (T): CB 70.967 70.967 71.987 -1.020 RESID 34 (T): H 8.727 8.727 8.127 0.600 RESID 35 (A): N 122.737 122.737 125.168 -2.431 RESID 35 (A): HA 4.085 4.085 4.045 0.040 RESID 35 (A): C 180.755 180.755 179.793 0.962 RESID 35 (A): CA 55.523 55.523 55.098 0.425 RESID 35 (A): CB 18.070 18.070 18.155 -0.085 RESID 35 (A): H 8.913 8.913 8.680 0.233 RESID 36 (S): N 113.331 113.331 114.200 -0.869 RESID 36 (S): HA 4.244 4.244 4.156 0.088 RESID 36 (S): C 177.033 177.033 177.135 -0.102 RESID 36 (S): CA 61.453 61.453 61.485 -0.032 RESID 36 (S): CB 62.529 62.529 62.853 -0.324 RESID 36 (S): H 8.347 8.347 8.347 0.000 RESID 37 (Q): N 122.548 122.548 120.215 2.333 RESID 37 (Q): HA 4.059 4.059 4.238 -0.179 RESID 37 (Q): C 179.149 179.149 178.172 0.977 RESID 37 (Q): CA 58.967 58.967 57.397 1.570 RESID 37 (Q): CB 28.021 28.021 28.505 -0.484 RESID 37 (Q): H 7.500 7.500 7.686 -0.186 RESID 38 (L): N 117.948 117.948 120.716 -2.768 RESID 38 (L): HA 3.892 3.892 3.879 0.013 RESID 38 (L): C 179.675 179.675 179.192 0.483 RESID 38 (L): CA 57.959 57.959 58.306 -0.347 RESID 38 (L): CB 41.493 41.493 41.454 0.039 RESID 38 (L): H 8.217 8.217 8.526 -0.309 RESID 39 (D): N 120.923 120.923 119.077 1.846 RESID 39 (D): HA 4.411 4.411 4.330 0.081 RESID 39 (D): C 179.224 179.224 178.260 0.964 RESID 39 (D): CA 57.606 57.606 57.926 -0.320 RESID 39 (D): CB 41.828 41.828 40.846 0.982 RESID 39 (D): H 8.192 8.192 7.859 0.333 RESID 40 (D): N 123.608 123.608 120.429 3.179 RESID 40 (D): HA 4.217 4.217 4.372 -0.155 RESID 40 (D): C 179.600 179.600 178.494 1.106 RESID 40 (D): CA 58.640 58.640 57.265 1.375 RESID 40 (D): CB 39.312 39.312 41.215 -1.903 RESID 40 (D): H 8.366 8.366 7.620 0.746 RESID 41 (M): N 118.772 118.772 116.315 2.457 RESID 41 (M): HA 3.638 3.638 4.439 -0.801 RESID 41 (M): C 177.693 177.693 178.244 -0.551 RESID 41 (M): CA 60.513 60.513 58.889 1.624 RESID 41 (M): CB 34.320 34.320 32.592 1.728 RESID 41 (M): H 8.423 8.423 8.361 0.062 RESID 42 (S): N 115.040 115.040 116.924 -1.884 RESID 42 (S): HA 4.168 4.168 4.251 -0.083 RESID 42 (S): C 177.483 177.483 176.673 0.810 RESID 42 (S): CA 61.923 61.923 61.749 0.174 RESID 42 (S): CB 63.084 63.084 62.982 0.102 RESID 42 (S): H 8.901 8.901 8.390 0.511 RESID 43 (T): N 118.747 118.747 118.825 -0.078 RESID 43 (T): HA 3.914 3.914 4.079 -0.165 RESID 43 (T): C 177.258 177.258 176.523 0.735 RESID 43 (T): CA 67.017 67.017 67.266 -0.249 RESID 43 (T): CB 69.500 69.500 68.556 0.944 RESID 43 (T): H 8.479 8.479 8.005 0.474 RESID 44 (I): N 121.898 121.898 121.205 0.693 RESID 44 (I): HA 3.703 3.703 3.719 -0.016 RESID 44 (I): C 178.564 178.564 177.497 1.067 RESID 44 (I): CA 64.064 64.064 65.104 -1.040 RESID 44 (I): CB 36.209 36.209 37.476 -1.267 RESID 44 (I): H 7.807 7.807 7.506 0.301 RESID 45 (A): N 124.002 124.002 123.300 0.702 RESID 45 (A): HA 4.042 4.042 3.986 0.056 RESID 45 (A): C 179.404 179.404 179.721 -0.317 RESID 45 (A): CA 56.541 56.541 55.519 1.022 RESID 45 (A): CB 18.458 18.458 18.158 0.300 RESID 45 (A): H 9.145 9.145 8.519 0.626 RESID 46 (Q): N 115.753 115.753 117.104 -1.351 RESID 46 (Q): HA 4.023 4.023 4.015 0.008 RESID 46 (Q): C 179.014 179.014 178.690 0.324 RESID 46 (Q): CA 58.953 58.953 58.729 0.224 RESID 46 (Q): CB 28.400 28.400 28.640 -0.240 RESID 46 (Q): H 8.459 8.459 8.249 0.210 RESID 47 (S): N 116.041 116.041 115.711 0.330 RESID 47 (S): HA 4.258 4.258 4.118 0.140 RESID 47 (S): C 177.483 177.483 176.519 0.964 RESID 47 (S): CA 62.328 62.328 61.910 0.418 RESID 47 (S): CB 63.154 63.154 63.062 0.092 RESID 47 (S): H 7.961 7.961 8.095 -0.134 RESID 48 (M): N 122.349 122.349 120.471 1.878 RESID 48 (M): HA 4.376 4.376 4.253 0.123 RESID 48 (M): C 177.798 177.798 178.461 -0.663 RESID 48 (M): CA 58.198 58.198 57.982 0.216 RESID 48 (M): CB 32.102 32.102 32.072 0.030 RESID 48 (M): H 8.508 8.508 8.573 -0.065 RESID 49 (V): N 122.061 122.061 116.351 5.710 RESID 49 (V): HA 3.442 3.442 3.561 -0.119 RESID 49 (V): C 177.910 177.910 177.858 0.052 RESID 49 (V): CA 67.923 67.923 66.357 1.566 RESID 49 (V): CB 31.759 31.759 31.093 0.666 RESID 49 (V): H 8.541 8.541 7.691 0.850 RESID 50 (Q): N 118.465 118.465 119.423 -0.958 RESID 50 (Q): HA 4.057 4.057 4.050 0.008 RESID 50 (Q): C 179.449 179.449 178.634 0.815 RESID 50 (Q): CA 59.025 59.025 58.833 0.193 RESID 50 (Q): CB 28.007 28.007 28.454 -0.447 RESID 50 (Q): H 8.165 8.165 8.532 -0.367 RESID 51 (S): N 117.659 117.659 117.043 0.616 RESID 51 (S): HA 3.854 3.854 4.180 -0.326 RESID 51 (S): C 176.374 176.374 176.631 -0.257 RESID 51 (S): CA 62.642 62.642 61.773 0.869 RESID 51 (S): CB 63.039 63.039 62.909 0.130 RESID 51 (S): H 8.199 8.199 8.122 0.077 RESID 52 (I): N 122.930 122.930 122.452 0.478 RESID 52 (I): HA 3.380 3.380 3.603 -0.223 RESID 52 (I): C 178.684 178.684 177.851 0.833 RESID 52 (I): CA 66.315 66.315 65.208 1.107 RESID 52 (I): CB 37.548 37.548 37.728 -0.180 RESID 52 (I): H 8.068 8.068 8.214 -0.146 RESID 53 (Q): N 118.774 118.774 119.027 -0.253 RESID 53 (Q): HA 3.913 3.913 3.946 -0.033 RESID 53 (Q): C 179.014 179.014 178.775 0.239 RESID 53 (Q): CA 59.168 59.168 59.288 -0.121 RESID 53 (Q): CB 28.017 28.017 28.445 -0.428 RESID 53 (Q): H 8.459 8.459 8.115 0.344 RESID 54 (S): N 115.452 115.452 117.203 -1.751 RESID 54 (S): HA 4.294 4.294 4.200 0.094 RESID 54 (S): C 176.822 176.822 176.605 0.217 RESID 54 (S): CA 61.276 61.276 62.410 -1.133 RESID 54 (S): CB 62.873 62.873 62.894 -0.021 RESID 54 (S): H 8.330 8.330 8.070 0.260 RESID 55 (L): N 121.066 121.066 121.540 -0.474 RESID 55 (L): HA 3.981 3.981 4.004 -0.023 RESID 55 (L): C 179.434 179.434 178.542 0.892 RESID 55 (L): CA 57.976 57.976 57.790 0.186 RESID 55 (L): CB 42.606 42.606 41.383 1.223 RESID 55 (L): H 8.211 8.211 8.447 -0.236 RESID 56 (A): N 122.497 122.497 122.217 0.280 RESID 56 (A): HA 4.149 4.149 4.058 0.091 RESID 56 (A): C 180.530 180.530 180.009 0.521 RESID 56 (A): CA 55.069 55.069 54.775 0.294 RESID 56 (A): CB 17.962 17.962 18.002 -0.040 RESID 56 (A): H 8.902 8.902 8.317 0.585 RESID 57 (A): N 122.922 122.922 121.360 1.562 RESID 57 (A): HA 4.157 4.157 4.101 0.056 RESID 57 (A): C 179.344 179.344 179.316 0.028 RESID 57 (A): CA 54.998 54.998 54.382 0.616 RESID 57 (A): CB 18.029 18.029 18.582 -0.553 RESID 57 (A): H 8.140 8.140 7.825 0.315 RESID 58 (Q): N 113.359 113.359 115.472 -2.113 RESID 58 (Q): HA 4.362 4.362 4.321 0.041 RESID 58 (Q): C 176.612 176.612 176.158 0.454 RESID 58 (Q): CA 55.598 55.598 55.434 0.164 RESID 58 (Q): CB 31.075 31.075 29.300 1.775 RESID 58 (Q): H 7.415 7.415 7.658 -0.243 RESID 59 (G): N 109.012 109.012 106.865 2.147 RESID 59 (G): C 174.856 174.856 175.126 -0.270 RESID 59 (G): CA 46.761 46.761 45.647 1.114 RESID 59 (G): H 7.979 7.979 7.523 0.456 RESID 60 (R): N 115.906 115.906 116.927 -1.021 RESID 60 (R): HA 4.602 4.602 4.500 0.102 RESID 60 (R): C 175.847 175.847 176.260 -0.413 RESID 60 (R): CA 55.808 55.808 54.159 1.649 RESID 60 (R): CB 32.406 32.406 30.375 2.031 RESID 60 (R): H 8.126 8.126 8.380 -0.254 RESID 61 (T): N 107.985 107.985 114.974 -6.989 RESID 61 (T): HA 4.125 4.125 4.278 -0.153 RESID 61 (T): C 173.654 173.654 174.118 -0.464 RESID 61 (T): CA 62.194 62.194 63.298 -1.104 RESID 61 (T): CB 69.512 69.512 68.890 0.622 RESID 61 (T): H 7.663 7.663 7.784 -0.121 RESID 62 (S): N 113.733 113.733 121.118 -7.385 RESID 62 (S): HA 4.973 4.973 4.857 0.116 RESID 62 (S): C 173.207 173.207 173.561 -0.354 RESID 62 (S): CA 56.343 56.343 55.937 0.406 RESID 62 (S): CB 63.992 63.992 65.516 -1.524 RESID 62 (S): H 7.057 7.057 7.712 -0.655 RESID 63 (P): HA 4.702 4.702 4.414 0.288 RESID 63 (P): CA 66.300 66.300 65.901 0.399 RESID 63 (P): CB 32.236 32.236 32.117 0.119 RESID 64 (N): N 114.886 114.886 116.069 -1.183 RESID 64 (N): HA 4.402 4.402 4.481 -0.079 RESID 64 (N): CA 56.251 56.251 56.292 -0.041 RESID 64 (N): CB 38.037 38.037 37.516 0.521 RESID 64 (N): H 8.642 8.642 8.844 -0.202 RESID 65 (K): N 119.774 119.774 121.125 -1.351 RESID 65 (K): HA 3.806 3.806 4.085 -0.279 RESID 65 (K): C 178.999 178.999 179.157 -0.158 RESID 65 (K): CA 60.878 60.878 59.201 1.677 RESID 65 (K): CB 33.237 33.237 32.297 0.940 RESID 65 (K): H 7.882 7.882 7.549 0.333 RESID 66 (L): N 117.686 117.686 119.702 -2.016 RESID 66 (L): HA 4.022 4.022 3.987 0.035 RESID 66 (L): C 178.928 178.928 178.907 0.021 RESID 66 (L): CA 57.917 57.917 57.451 0.466 RESID 66 (L): CB 41.533 41.533 41.818 -0.285 RESID 66 (L): H 8.666 8.666 8.121 0.545 RESID 67 (Q): N 124.469 124.469 119.565 4.904 RESID 67 (Q): HA 3.292 3.292 3.630 -0.338 RESID 67 (Q): C 178.789 178.789 178.850 -0.061 RESID 67 (Q): CA 59.891 59.891 58.405 1.486 RESID 67 (Q): CB 28.159 28.159 28.390 -0.231 RESID 67 (Q): H 8.997 8.997 8.329 0.668 RESID 68 (A): N 121.986 121.986 122.752 -0.766 RESID 68 (A): HA 3.810 3.810 4.038 -0.228 RESID 68 (A): C 180.320 180.320 179.183 1.137 RESID 68 (A): CA 55.503 55.503 54.810 0.693 RESID 68 (A): CB 18.212 18.212 18.212 -0.000 RESID 68 (A): H 7.427 7.427 8.280 -0.853 RESID 69 (L): N 118.881 118.881 115.753 3.128 RESID 69 (L): HA 4.052 4.052 4.125 -0.073 RESID 69 (L): C 178.864 178.864 178.415 0.449 RESID 69 (L): CA 57.747 57.747 56.155 1.592 RESID 69 (L): CB 41.894 41.894 41.110 0.784 RESID 69 (L): H 8.143 8.143 7.583 0.560 RESID 70 (N): N 119.848 119.848 118.755 1.093 RESID 70 (N): HA 4.391 4.391 4.501 -0.110 RESID 70 (N): C 177.483 177.483 176.972 0.511 RESID 70 (N): CA 57.784 57.784 55.929 1.855 RESID 70 (N): CB 39.472 39.472 38.764 0.709 RESID 70 (N): H 8.456 8.456 7.902 0.554 RESID 71 (M): N 118.843 118.843 119.113 -0.270 RESID 71 (M): HA 4.769 4.769 4.440 0.329 RESID 71 (M): C 178.279 178.279 178.443 -0.164 RESID 71 (M): CA 56.415 56.415 56.616 -0.201 RESID 71 (M): CB 29.788 29.788 31.580 -1.792 RESID 71 (M): H 7.757 7.757 7.663 0.094 RESID 72 (A): N 126.265 126.265 123.021 3.244 RESID 72 (A): HA 4.242 4.242 4.059 0.183 RESID 72 (A): C 179.059 179.059 179.043 0.016 RESID 72 (A): CA 55.126 55.126 55.362 -0.236 RESID 72 (A): CB 18.923 18.923 17.786 1.137 RESID 72 (A): H 8.559 8.559 8.574 -0.015 RESID 73 (F): N 118.887 118.887 120.092 -1.205 RESID 73 (F): HA 4.063 4.063 4.331 -0.268 RESID 73 (F): C 177.258 177.258 177.141 0.117 RESID 73 (F): CA 61.072 61.072 60.426 0.646 RESID 73 (F): CB 39.305 39.305 38.936 0.369 RESID 73 (F): H 8.337 8.337 7.523 0.814 RESID 74 (A): N 122.360 122.360 121.515 0.845 RESID 74 (A): HA 3.231 3.231 3.646 -0.415 RESID 74 (A): C 179.374 179.374 179.558 -0.184 RESID 74 (A): CA 55.816 55.816 55.029 0.787 RESID 74 (A): CB 18.881 18.881 18.116 0.765 RESID 74 (A): H 8.540 8.540 8.214 0.326 RESID 75 (S): N 112.265 112.265 114.124 -1.859 RESID 75 (S): HA 3.858 3.858 4.197 -0.339 RESID 75 (S): CA 62.251 62.251 62.572 -0.321 RESID 75 (S): CB 62.874 62.874 63.253 -0.379 RESID 75 (S): H 8.859 8.859 8.454 0.405 RESID 76 (S): N 118.859 118.859 118.787 0.072 RESID 76 (S): HA 3.964 3.964 4.266 -0.302 RESID 76 (S): CA 63.066 63.066 61.068 1.998 RESID 76 (S): CB 63.377 63.377 63.087 0.290 RESID 76 (S): H 8.065 8.065 7.560 0.505 RESID 77 (M): N 120.030 120.030 121.612 -1.582 RESID 77 (M): HA 4.234 4.234 4.107 0.127 RESID 77 (M): C 178.354 178.354 178.526 -0.172 RESID 77 (M): CA 57.167 57.167 56.480 0.687 RESID 77 (M): CB 32.728 32.728 30.643 2.085 RESID 77 (M): H 7.397 7.397 8.084 -0.687 RESID 78 (A): N 119.880 119.880 122.044 -2.164 RESID 78 (A): HA 3.903 3.903 4.073 -0.170 RESID 78 (A): C 178.354 178.354 179.016 -0.662 RESID 78 (A): CA 55.140 55.140 55.401 -0.261 RESID 78 (A): CB 19.101 19.101 18.119 0.982 RESID 78 (A): H 7.908 7.908 7.775 0.133 RESID 79 (E): N 117.907 117.907 120.200 -2.293 RESID 79 (E): HA 3.939 3.939 3.821 0.118 RESID 79 (E): C 178.894 178.894 178.918 -0.024 RESID 79 (E): CA 59.700 59.700 59.430 0.270 RESID 79 (E): CB 29.647 29.647 29.411 0.236 RESID 79 (E): H 8.576 8.576 7.649 0.927 RESID 80 (I): N 121.918 121.918 119.415 2.503 RESID 80 (I): HA 3.602 3.602 3.681 -0.079 RESID 80 (I): C 179.014 179.014 178.297 0.717 RESID 80 (I): CA 65.131 65.131 64.718 0.413 RESID 80 (I): CB 37.625 37.625 37.716 -0.091 RESID 80 (I): H 8.065 8.065 8.335 -0.270 RESID 81 (A): N 120.266 120.266 122.431 -2.165 RESID 81 (A): HA 4.148 4.148 3.934 0.214 RESID 81 (A): C 177.258 177.258 179.204 -1.946 RESID 81 (A): CA 55.140 55.140 54.997 0.143 RESID 81 (A): CB 19.155 19.155 18.273 0.881 RESID 81 (A): H 8.169 8.169 7.964 0.205 RESID 82 (A): N 114.813 114.813 121.945 -7.132 RESID 82 (A): HA 4.051 4.051 3.866 0.185 RESID 82 (A): C 177.693 177.693 179.973 -2.280 RESID 82 (A): CA 53.767 53.767 55.061 -1.294 RESID 82 (A): CB 20.999 20.999 18.533 2.466 RESID 82 (A): H 8.019 8.019 8.574 -0.555 RESID 83 (S): N 110.140 110.140 112.683 -2.543 RESID 83 (S): HA 4.415 4.415 4.181 0.234 RESID 83 (S): C 174.856 174.856 175.311 -0.455 RESID 83 (S): CA 59.772 59.772 60.815 -1.043 RESID 83 (S): CB 64.952 64.952 63.594 1.358 RESID 83 (S): H 7.823 7.823 8.130 -0.307 RESID 84 (E): N 120.696 120.696 121.338 -0.642 RESID 84 (E): HA 4.501 4.501 4.391 0.110 RESID 84 (E): C 176.597 176.597 174.905 1.692 RESID 84 (E): CA 56.596 56.596 55.603 0.993 RESID 84 (E): CB 28.537 28.537 31.348 -2.811 RESID 84 (E): H 7.666 7.666 7.525 0.141 RESID 85 (E): N 124.951 124.951 121.317 3.634 RESID 85 (E): HA 4.262 4.262 4.534 -0.272 RESID 85 (E): C 177.258 177.258 175.980 1.278 RESID 85 (E): CA 56.845 56.845 54.803 2.042 RESID 85 (E): CB 30.803 30.803 33.215 -2.412 RESID 85 (E): H 8.735 8.735 8.272 0.463 RESID 86 (G): N 110.356 110.356 107.835 2.521 RESID 86 (G): C 174.856 174.856 174.169 0.687 RESID 86 (G): CA 44.390 44.390 44.998 -0.608 RESID 86 (G): H 8.609 8.609 8.557 0.052 RESID 87 (G): N 107.569 107.569 111.446 -3.877 RESID 87 (G): C 174.436 174.436 174.581 -0.145 RESID 87 (G): CA 44.260 44.260 44.886 -0.626 RESID 87 (G): H 7.931 7.931 8.513 -0.582 RESID 88 (G): N 109.889 109.889 107.548 2.341 RESID 88 (G): C 173.325 173.325 173.312 0.013 RESID 88 (G): CA 45.166 45.166 43.709 1.457 RESID 88 (G): H 8.650 8.650 7.519 1.131 RESID 89 (S): N 114.731 114.731 118.163 -3.432 RESID 89 (S): HA 4.411 4.411 4.411 -0.000 RESID 89 (S): C 175.066 175.066 176.145 -1.079 RESID 89 (S): CA 57.363 57.363 56.894 0.469 RESID 89 (S): CB 62.483 62.483 64.507 -2.024 RESID 89 (S): H 8.640 8.640 7.725 0.915 RESID 90 (L): N 123.210 123.210 122.715 0.495 RESID 90 (L): HA 3.975 3.975 4.094 -0.119 RESID 90 (L): C 179.434 179.434 177.856 1.578 RESID 90 (L): CA 58.343 58.343 57.984 0.359 RESID 90 (L): CB 41.364 41.364 41.939 -0.575 RESID 90 (L): H 8.976 8.976 8.766 0.210 RESID 91 (S): N 115.789 115.789 113.680 2.109 RESID 91 (S): HA 4.149 4.149 4.363 -0.214 RESID 91 (S): C 177.325 177.325 176.215 1.110 RESID 91 (S): CA 61.794 61.794 62.184 -0.390 RESID 91 (S): CB 62.276 62.276 62.061 0.215 RESID 91 (S): H 8.612 8.612 8.246 0.366 RESID 92 (T): N 122.677 122.677 119.714 2.963 RESID 92 (T): HA 3.919 3.919 4.191 -0.272 RESID 92 (T): C 176.162 176.162 176.641 -0.479 RESID 92 (T): CA 66.719 66.719 66.004 0.715 RESID 92 (T): CB 68.236 68.236 68.752 -0.517 RESID 92 (T): H 7.871 7.871 7.982 -0.111 RESID 93 (K): N 119.820 119.820 121.111 -1.291 RESID 93 (K): HA 3.569 3.569 3.871 -0.302 RESID 93 (K): CA 60.652 60.652 59.604 1.048 RESID 93 (K): CB 33.728 33.728 31.679 2.049 RESID 93 (K): H 8.263 8.263 8.477 -0.214 RESID 94 (T): N 113.759 113.759 116.915 -3.156 RESID 94 (T): HA 3.692 3.692 4.058 -0.366 RESID 94 (T): C 177.033 177.033 176.521 0.512 RESID 94 (T): CA 68.122 68.122 67.066 1.056 RESID 94 (T): CB 68.342 68.342 68.817 -0.475 RESID 94 (T): H 8.448 8.448 7.777 0.671 RESID 95 (S): N 117.547 117.547 116.527 1.020 RESID 95 (S): HA 4.262 4.262 4.279 -0.017 RESID 95 (S): C 177.828 177.828 176.641 1.187 RESID 95 (S): CA 61.758 61.758 61.744 0.014 RESID 95 (S): CB 62.667 62.667 62.771 -0.104 RESID 95 (S): H 8.173 8.173 7.793 0.380 RESID 96 (S): N 121.366 121.366 119.901 1.465 RESID 96 (S): HA 4.035 4.035 4.286 -0.251 RESID 96 (S): CA 62.467 62.467 61.969 0.498 RESID 96 (S): CB 61.755 61.755 63.101 -1.346 RESID 96 (S): H 8.830 8.830 8.055 0.775 RESID 97 (I): N 121.943 121.943 121.619 0.324 RESID 97 (I): HA 3.809 3.809 4.028 -0.219 RESID 97 (I): C 177.693 177.693 177.707 -0.014 RESID 97 (I): CA 66.042 66.042 64.830 1.212 RESID 97 (I): CB 37.536 37.536 37.904 -0.368 RESID 97 (I): H 8.380 8.380 7.796 0.584 RESID 98 (A): N 122.507 122.507 122.933 -0.426 RESID 98 (A): HA 4.040 4.040 4.008 0.032 RESID 98 (A): C 180.740 180.740 179.712 1.028 RESID 98 (A): CA 56.388 56.388 55.502 0.886 RESID 98 (A): CB 18.154 18.154 18.022 0.132 RESID 98 (A): H 8.624 8.624 8.033 0.591 RESID 99 (S): N 115.850 115.850 114.175 1.675 RESID 99 (S): HA 4.325 4.325 4.248 0.077 RESID 99 (S): C 177.168 177.168 176.577 0.591 RESID 99 (S): CA 61.867 61.867 61.475 0.392 RESID 99 (S): CB 63.200 63.200 63.023 0.177 RESID 99 (S): H 8.667 8.667 8.209 0.458 RESID 100 (A): N 124.410 124.410 125.194 -0.784 RESID 100 (A): HA 4.142 4.142 4.853 -0.711 RESID 100 (A): CA 55.388 55.388 54.756 0.632 RESID 100 (A): CB 18.627 18.627 18.514 0.113 RESID 100 (A): H 8.744 8.744 7.809 0.935 RESID 101 (M): N 119.346 119.346 118.049 1.297 RESID 101 (M): HA 4.368 4.368 4.623 -0.255 RESID 101 (M): CA 59.163 59.163 57.333 1.830 RESID 101 (M): CB 33.233 33.233 31.887 1.346 RESID 101 (M): H 9.152 9.152 8.955 0.197 RESID 102 (S): N 117.124 117.124 115.975 1.149 RESID 102 (S): HA 4.382 4.382 4.230 0.152 RESID 102 (S): CA 63.424 63.424 62.413 1.010 RESID 102 (S): CB 62.639 62.639 63.225 -0.586 RESID 102 (S): H 8.766 8.766 8.464 0.302 RESID 103 (N): N 118.601 118.601 118.387 0.214 RESID 103 (N): HA 4.466 4.466 4.634 -0.168 RESID 103 (N): CA 56.639 56.639 55.727 0.912 RESID 103 (N): CB 38.307 38.307 38.485 -0.178 RESID 103 (N): H 8.298 8.298 8.260 0.038 RESID 104 (A): N 122.821 122.821 123.224 -0.403 RESID 104 (A): HA 4.239 4.239 4.172 0.067 RESID 104 (A): C 181.701 181.701 179.339 2.362 RESID 104 (A): CA 55.272 55.272 55.004 0.268 RESID 104 (A): CB 18.174 18.174 18.866 -0.692 RESID 104 (A): H 7.969 7.969 7.505 0.464 RESID 105 (F): N 119.585 119.585 117.834 1.751 RESID 105 (F): HA 4.208 4.208 4.660 -0.452 RESID 105 (F): C 179.224 179.224 178.207 1.017 RESID 105 (F): CA 64.122 64.122 61.521 2.601 RESID 105 (F): CB 39.567 39.567 39.179 0.388 RESID 105 (F): H 8.647 8.647 8.190 0.457 RESID 106 (L): N 121.925 121.925 117.381 4.544 RESID 106 (L): HA 3.699 3.699 4.025 -0.326 RESID 106 (L): C 179.074 179.074 179.164 -0.090 RESID 106 (L): CA 59.055 59.055 57.309 1.746 RESID 106 (L): CB 41.462 41.462 41.282 0.180 RESID 106 (L): H 8.450 8.450 7.715 0.735 RESID 107 (Q): N 115.214 115.214 118.281 -3.067 RESID 107 (Q): HA 4.102 4.102 4.282 -0.180 RESID 107 (Q): C 176.822 176.822 177.743 -0.921 RESID 107 (Q): CA 57.586 57.586 57.971 -0.385 RESID 107 (Q): CB 29.279 29.279 28.821 0.458 RESID 107 (Q): H 8.444 8.444 7.865 0.579 RESID 108 (T): N 109.014 109.014 112.937 -3.923 RESID 108 (T): HA 4.369 4.369 4.021 0.348 RESID 108 (T): C 175.952 175.952 176.089 -0.137 RESID 108 (T): CA 63.658 63.658 64.447 -0.789 RESID 108 (T): CB 70.179 70.179 68.400 1.779 RESID 108 (T): H 7.631 7.631 7.675 -0.044 RESID 109 (T): N 110.844 110.844 113.206 -2.362 RESID 109 (T): HA 4.477 4.477 4.285 0.192 RESID 109 (T): C 176.162 176.162 175.801 0.361 RESID 109 (T): CA 61.728 61.728 62.216 -0.488 RESID 109 (T): CB 70.659 70.659 69.799 0.860 RESID 109 (T): H 8.623 8.623 7.647 0.976 RESID 110 (G): N 109.549 109.549 109.335 0.214 RESID 110 (G): C 172.889 172.889 173.269 -0.380 RESID 110 (G): CA 45.543 45.543 44.978 0.565 RESID 110 (G): H 8.113 8.113 8.332 -0.219 RESID 111 (V): N 118.903 118.903 120.190 -1.287 RESID 111 (V): HA 4.256 4.256 4.582 -0.326 RESID 111 (V): C 174.421 174.421 174.685 -0.264 RESID 111 (V): CA 60.761 60.761 60.194 0.567 RESID 111 (V): CB 35.510 35.510 35.592 -0.082 RESID 111 (V): H 7.724 7.724 7.763 -0.039 RESID 112 (V): N 124.398 124.398 125.269 -0.871 RESID 112 (V): HA 3.233 3.233 4.390 -1.157 RESID 112 (V): C 174.646 174.646 174.539 0.107 RESID 112 (V): CA 63.735 63.735 60.309 3.426 RESID 112 (V): CB 32.806 32.806 34.021 -1.215 RESID 112 (V): H 8.627 8.627 8.445 0.182 RESID 113 (N): HA 4.569 4.569 4.610 -0.041 RESID 113 (N): CA 51.207 51.207 53.357 -2.150 RESID 113 (N): CB 38.381 38.381 38.527 -0.146 RESID 114 (Q): N 125.364 125.364 126.425 -1.061 RESID 114 (Q): HA 3.940 3.940 4.136 -0.196 RESID 114 (Q): C 174.811 174.811 175.524 -0.713 RESID 114 (Q): CA 59.636 59.636 60.346 -0.710 RESID 114 (Q): CB 26.092 26.092 26.923 -0.831 RESID 114 (Q): H 8.731 8.731 8.542 0.189 RESID 115 (P): HA 4.268 4.268 4.199 0.069 RESID 115 (P): CA 66.661 66.661 65.737 0.924 RESID 115 (P): CB 31.197 31.197 31.171 0.027 RESID 116 (F): N 118.102 118.102 118.670 -0.568 RESID 116 (F): HA 4.261 4.261 4.360 -0.099 RESID 116 (F): C 176.597 176.597 177.654 -1.057 RESID 116 (F): CA 61.290 61.290 61.064 0.226 RESID 116 (F): CB 39.580 39.580 39.024 0.556 RESID 116 (F): H 7.712 7.712 8.022 -0.310 RESID 117 (I): N 118.950 118.950 118.094 0.856 RESID 117 (I): HA 3.654 3.654 3.610 0.044 RESID 117 (I): C 178.789 178.789 178.315 0.474 RESID 117 (I): CA 64.640 64.640 64.032 0.608 RESID 117 (I): CB 36.514 36.514 36.449 0.065 RESID 117 (I): H 7.747 7.747 7.875 -0.128 RESID 118 (N): N 119.204 119.204 118.810 0.394 RESID 118 (N): HA 4.367 4.367 4.460 -0.093 RESID 118 (N): C 177.033 177.033 178.289 -1.256 RESID 118 (N): CA 55.781 55.781 56.435 -0.654 RESID 118 (N): CB 37.485 37.485 38.622 -1.137 RESID 118 (N): H 8.847 8.847 7.851 0.996 RESID 119 (E): N 120.684 120.684 121.066 -0.382 RESID 119 (E): HA 3.965 3.965 3.857 0.108 RESID 119 (E): C 178.564 178.564 178.769 -0.205 RESID 119 (E): CA 59.114 59.114 59.400 -0.286 RESID 119 (E): CB 28.518 28.518 29.288 -0.770 RESID 119 (E): H 8.081 8.081 8.344 -0.263 RESID 120 (I): N 118.037 118.037 117.660 0.377 RESID 120 (I): HA 3.572 3.572 3.689 -0.117 RESID 120 (I): C 178.279 178.279 177.937 0.342 RESID 120 (I): CA 63.098 63.098 64.147 -1.049 RESID 120 (I): CB 35.252 35.252 36.379 -1.127 RESID 120 (I): H 7.948 7.948 7.753 0.195 RESID 121 (T): N 113.671 113.671 109.836 3.835 RESID 121 (T): HA 3.804 3.804 3.914 -0.110 RESID 121 (T): C 177.258 177.258 176.462 0.796 RESID 121 (T): CA 66.771 66.771 65.613 1.158 RESID 121 (T): CB 68.293 68.293 68.406 -0.113 RESID 121 (T): H 8.345 8.345 7.517 0.828 RESID 122 (Q): N 121.849 121.849 120.596 1.253 RESID 122 (Q): HA 3.999 3.999 4.139 -0.140 RESID 122 (Q): C 179.014 179.014 178.086 0.928 RESID 122 (Q): CA 58.766 58.766 58.271 0.495 RESID 122 (Q): CB 28.432 28.432 28.668 -0.236 RESID 122 (Q): H 7.589 7.589 7.461 0.128 RESID 123 (L): N 120.855 120.855 120.539 0.316 RESID 123 (L): HA 3.418 3.418 3.663 -0.245 RESID 123 (L): C 178.354 178.354 178.420 -0.066 RESID 123 (L): CA 57.816 57.816 57.418 0.398 RESID 123 (L): CB 40.851 40.851 41.658 -0.807 RESID 123 (L): H 8.081 8.081 7.358 0.723 RESID 124 (V): N 115.864 115.864 118.423 -2.559 RESID 124 (V): HA 3.350 3.350 3.766 -0.416 RESID 124 (V): C 177.453 177.453 178.523 -1.070 RESID 124 (V): CA 67.473 67.473 66.047 1.426 RESID 124 (V): CB 31.606 31.606 30.696 0.910 RESID 124 (V): H 7.574 7.574 7.865 -0.291 RESID 125 (S): N 110.334 110.334 115.003 -4.669 RESID 125 (S): HA 4.054 4.054 4.177 -0.123 RESID 125 (S): C 175.937 175.937 176.547 -0.610 RESID 125 (S): CA 61.763 61.763 61.524 0.239 RESID 125 (S): CB 62.864 62.864 63.398 -0.534 RESID 125 (S): H 6.950 6.950 7.482 -0.532 RESID 126 (M): N 121.750 121.750 119.570 2.180 RESID 126 (M): HA 3.951 3.951 4.153 -0.202 RESID 126 (M): C 179.254 179.254 178.349 0.905 RESID 126 (M): CA 59.246 59.246 58.455 0.791 RESID 126 (M): CB 33.265 33.265 32.172 1.093 RESID 126 (M): H 8.113 8.113 7.371 0.742 RESID 127 (F): N 118.909 118.909 118.571 0.338 RESID 127 (F): HA 4.643 4.643 4.285 0.358 RESID 127 (F): C 178.128 178.128 177.381 0.747 RESID 127 (F): CA 56.759 56.759 59.833 -3.074 RESID 127 (F): CB 37.061 37.061 37.235 -0.174 RESID 127 (F): H 8.791 8.791 7.992 0.799 RESID 128 (A): N 122.620 122.620 119.711 2.909 RESID 128 (A): HA 4.176 4.176 4.111 0.065 RESID 128 (A): C 178.789 178.789 178.942 -0.153 RESID 128 (A): CA 54.665 54.665 54.640 0.025 RESID 128 (A): CB 19.165 19.165 18.481 0.684 RESID 128 (A): H 8.235 8.235 7.664 0.571 RESID 129 (Q): N 116.507 116.507 117.402 -0.895 RESID 129 (Q): HA 4.225 4.225 4.184 0.041 RESID 129 (Q): C 177.258 177.258 177.696 -0.438 RESID 129 (Q): CA 57.018 57.018 57.793 -0.775 RESID 129 (Q): CB 29.125 29.125 28.889 0.236 RESID 129 (Q): H 7.715 7.715 7.535 0.180 RESID 130 (A): N 122.020 122.020 121.274 0.746 RESID 130 (A): HA 4.220 4.220 4.240 -0.020 RESID 130 (A): C 178.564 178.564 178.700 -0.136 RESID 130 (A): CA 53.806 53.806 53.150 0.656 RESID 130 (A): CB 18.960 18.960 19.371 -0.411 RESID 130 (A): H 7.775 7.775 7.801 -0.026 RESID 131 (G): N 106.006 106.006 107.604 -1.598 RESID 131 (G): C 173.970 173.970 175.049 -1.079 RESID 131 (G): CA 46.113 46.113 45.647 0.466 RESID 131 (G): H 8.110 8.110 8.172 -0.062 RESID 132 (M): N 118.637 118.637 115.978 2.659 RESID 132 (M): HA 4.401 4.401 4.479 -0.078 RESID 132 (M): C 175.952 175.952 175.882 0.070 RESID 132 (M): CA 56.375 56.375 54.954 1.421 RESID 132 (M): CB 32.939 32.939 30.556 2.383 RESID 132 (M): H 7.945 7.945 8.380 -0.435 RESID 133 (N): N 117.955 117.955 116.294 1.661 RESID 133 (N): HA 4.771 4.771 4.619 0.152 RESID 133 (N): C 174.646 174.646 175.479 -0.833 RESID 133 (N): CA 53.488 53.488 54.159 -0.671 RESID 133 (N): CB 39.376 39.376 38.445 0.931 RESID 133 (N): H 8.283 8.283 7.859 0.424 RESID 134 (D): N 120.891 120.891 121.516 -0.625 RESID 134 (D): HA 4.619 4.619 4.619 -0.000 RESID 134 (D): C 176.162 176.162 176.951 -0.789 RESID 134 (D): CA 54.401 54.401 55.316 -0.915 RESID 134 (D): CB 41.173 41.173 42.373 -1.200 RESID 134 (D): H 8.192 8.192 7.659 0.533 RESID 135 (V): N 119.737 119.737 116.632 3.105 RESID 135 (V): HA 4.180 4.180 3.637 0.543 RESID 135 (V): C 176.162 176.162 175.453 0.709 RESID 135 (V): CA 62.146 62.146 63.488 -1.342 RESID 135 (V): CB 32.730 32.730 29.934 2.796 RESID 135 (V): H 8.056 8.056 7.757 0.299 RESID 136 (S): N 119.689 119.689 112.088 7.601 RESID 136 (S): HA 4.427 4.427 4.082 0.345 RESID 136 (S): C 173.325 173.325 174.277 -0.952 RESID 136 (S): CA 58.351 58.351 59.637 -1.286 RESID 136 (S): CB 64.031 64.031 62.396 1.635 RESID 136 (S): H 8.355 8.355 8.467 -0.112 N HA C CA CB H RESID 4 (N): -1.479 -0.163 ----- 0.421 0.091 -0.098 RESID 5 (S): -4.533 -0.111 ----- -0.051 1.012 -0.635 RESID 6 (H): -5.127 0.276 ----- -2.516 -1.209 -0.019 RESID 7 (T): 4.511 -0.137 1.328 0.347 0.465 0.186 RESID 8 (T): -1.607 0.017 -0.669 -0.239 -6.973 0.412 RESID 9 (P): ----- -0.301 ----- -0.747 -0.759 ----- RESID 10 (W): -2.286 -0.470 -0.174 0.590 -1.249 -0.282 RESID 11 (T): -2.617 -0.259 0.588 1.411 0.723 -0.325 RESID 12 (N): -2.103 -0.458 -0.482 1.333 -0.300 -0.145 RESID 13 (P): ----- -0.169 ----- 0.087 0.128 ----- RESID 14 (G): 2.576 ----- 0.424 0.713 ----- 0.282 RESID 15 (L): 3.128 -0.260 0.914 2.643 -0.458 0.269 RESID 16 (A): -0.160 -0.229 -0.369 0.624 0.356 -0.337 RESID 17 (E): -0.352 -0.203 -0.198 0.625 -0.283 -0.312 RESID 18 (N): -1.394 0.057 1.259 -0.180 -0.111 0.337 RESID 19 (F): 4.798 -0.222 -1.952 0.374 1.303 1.312 RESID 20 (M): 0.853 -0.514 0.804 2.987 2.780 0.058 RESID 21 (N): -3.140 0.038 0.249 -0.550 -0.265 0.315 RESID 22 (S): 1.895 -0.097 2.518 1.402 -0.194 0.338 RESID 23 (F): 1.104 -0.750 -1.342 1.800 -1.963 0.676 RESID 24 (M): -0.046 0.266 1.235 -0.416 0.574 -0.665 RESID 25 (Q): 0.966 -0.121 2.006 0.325 0.349 0.301 RESID 26 (G): 0.110 ----- 0.818 1.748 ----- 0.252 RESID 27 (L): -0.859 -0.266 0.396 0.957 0.169 0.059 RESID 28 (S): -4.949 -0.250 -0.565 1.523 0.823 -0.399 RESID 29 (S): -0.453 0.127 0.497 0.170 0.784 -0.309 RESID 30 (M): 0.374 -0.081 -1.087 1.955 0.230 0.199 RESID 31 (P): ----- 0.098 ----- -0.174 0.789 ----- RESID 32 (G): -0.935 ----- -1.639 0.122 ----- -0.242 RESID 33 (F): -2.374 0.433 1.965 -0.374 -0.058 0.672 RESID 34 (T): 0.654 -0.202 -0.293 0.752 -1.020 0.600 RESID 35 (A): -2.431 0.040 0.962 0.425 -0.085 0.233 RESID 36 (S): -0.869 0.088 -0.102 -0.032 -0.324 0.000 RESID 37 (Q): 2.333 -0.179 0.977 1.570 -0.484 -0.186 RESID 38 (L): -2.768 0.013 0.483 -0.347 0.039 -0.309 RESID 39 (D): 1.846 0.081 0.964 -0.320 0.982 0.333 RESID 40 (D): 3.179 -0.155 1.106 1.375 -1.903 0.746 RESID 41 (M): 2.457 -0.801 -0.551 1.624 1.728 0.062 RESID 42 (S): -1.884 -0.083 0.810 0.174 0.102 0.511 RESID 43 (T): -0.078 -0.165 0.735 -0.249 0.944 0.474 RESID 44 (I): 0.693 -0.016 1.067 -1.040 -1.267 0.301 RESID 45 (A): 0.702 0.056 -0.317 1.022 0.300 0.626 RESID 46 (Q): -1.351 0.008 0.324 0.224 -0.240 0.210 RESID 47 (S): 0.330 0.140 0.964 0.418 0.092 -0.134 RESID 48 (M): 1.878 0.123 -0.663 0.216 0.030 -0.065 RESID 49 (V): 5.710 -0.119 0.052 1.566 0.666 0.850 RESID 50 (Q): -0.958 0.008 0.815 0.193 -0.447 -0.367 RESID 51 (S): 0.616 -0.326 -0.257 0.869 0.130 0.077 RESID 52 (I): 0.478 -0.223 0.833 1.107 -0.180 -0.146 RESID 53 (Q): -0.253 -0.033 0.239 -0.121 -0.428 0.344 RESID 54 (S): -1.751 0.094 0.217 -1.133 -0.021 0.260 RESID 55 (L): -0.474 -0.023 0.892 0.186 1.223 -0.236 RESID 56 (A): 0.280 0.091 0.521 0.294 -0.040 0.585 RESID 57 (A): 1.562 0.056 0.028 0.616 -0.553 0.315 RESID 58 (Q): -2.113 0.041 0.454 0.164 1.775 -0.243 RESID 59 (G): 2.147 ----- -0.270 1.114 ----- 0.456 RESID 60 (R): -1.021 0.102 -0.413 1.649 2.031 -0.254 RESID 61 (T): -6.989 -0.153 -0.464 -1.104 0.622 -0.121 RESID 62 (S): -7.385 0.116 -0.354 0.406 -1.524 -0.655 RESID 63 (P): ----- 0.288 ----- 0.399 0.119 ----- RESID 64 (N): -1.183 -0.079 ----- -0.041 0.521 -0.202 RESID 65 (K): -1.351 -0.279 -0.158 1.677 0.940 0.333 RESID 66 (L): -2.016 0.035 0.021 0.466 -0.285 0.545 RESID 67 (Q): 4.904 -0.338 -0.061 1.486 -0.231 0.668 RESID 68 (A): -0.766 -0.228 1.137 0.693 -0.000 -0.853 RESID 69 (L): 3.128 -0.073 0.449 1.592 0.784 0.560 RESID 70 (N): 1.093 -0.110 0.511 1.855 0.709 0.554 RESID 71 (M): -0.270 0.329 -0.164 -0.201 -1.792 0.094 RESID 72 (A): 3.244 0.183 0.016 -0.236 1.137 -0.015 RESID 73 (F): -1.205 -0.268 0.117 0.646 0.369 0.814 RESID 74 (A): 0.845 -0.415 -0.184 0.787 0.765 0.326 RESID 75 (S): -1.859 -0.339 ----- -0.321 -0.379 0.405 RESID 76 (S): 0.072 -0.302 ----- 1.998 0.290 0.505 RESID 77 (M): -1.582 0.127 -0.172 0.687 2.085 -0.687 RESID 78 (A): -2.164 -0.170 -0.662 -0.261 0.982 0.133 RESID 79 (E): -2.293 0.118 -0.024 0.270 0.236 0.927 RESID 80 (I): 2.503 -0.079 0.717 0.413 -0.091 -0.270 RESID 81 (A): -2.165 0.214 -1.946 0.143 0.881 0.205 RESID 82 (A): -7.132 0.185 -2.280 -1.294 2.466 -0.555 RESID 83 (S): -2.543 0.234 -0.455 -1.043 1.358 -0.307 RESID 84 (E): -0.642 0.110 1.692 0.993 -2.811 0.141 RESID 85 (E): 3.634 -0.272 1.278 2.042 -2.412 0.463 RESID 86 (G): 2.521 ----- 0.687 -0.608 ----- 0.052 RESID 87 (G): -3.877 ----- -0.145 -0.626 ----- -0.582 RESID 88 (G): 2.341 ----- 0.013 1.457 ----- 1.131 RESID 89 (S): -3.432 -0.000 -1.079 0.469 -2.024 0.915 RESID 90 (L): 0.495 -0.119 1.578 0.359 -0.575 0.210 RESID 91 (S): 2.109 -0.214 1.110 -0.390 0.215 0.366 RESID 92 (T): 2.963 -0.272 -0.479 0.715 -0.517 -0.111 RESID 93 (K): -1.291 -0.302 ----- 1.048 2.049 -0.214 RESID 94 (T): -3.156 -0.366 0.512 1.056 -0.475 0.671 RESID 95 (S): 1.020 -0.017 1.187 0.014 -0.104 0.380 RESID 96 (S): 1.465 -0.251 ----- 0.498 -1.346 0.775 RESID 97 (I): 0.324 -0.219 -0.014 1.212 -0.368 0.584 RESID 98 (A): -0.426 0.032 1.028 0.886 0.132 0.591 RESID 99 (S): 1.675 0.077 0.591 0.392 0.177 0.458 RESID 100 (A): -0.784 -0.711 ----- 0.632 0.113 0.935 RESID 101 (M): 1.297 -0.255 ----- 1.830 1.346 0.197 RESID 102 (S): 1.149 0.152 ----- 1.010 -0.586 0.302 RESID 103 (N): 0.214 -0.168 ----- 0.912 -0.178 0.038 RESID 104 (A): -0.403 0.067 2.362 0.268 -0.692 0.464 RESID 105 (F): 1.751 -0.452 1.017 2.601 0.388 0.457 RESID 106 (L): 4.544 -0.326 -0.090 1.746 0.180 0.735 RESID 107 (Q): -3.067 -0.180 -0.921 -0.385 0.458 0.579 RESID 108 (T): -3.923 0.348 -0.137 -0.789 1.779 -0.044 RESID 109 (T): -2.362 0.192 0.361 -0.488 0.860 0.976 RESID 110 (G): 0.214 ----- -0.380 0.565 ----- -0.219 RESID 111 (V): -1.287 -0.326 -0.264 0.567 -0.082 -0.039 RESID 112 (V): -0.871 -1.157 0.107 3.426 -1.215 0.182 RESID 113 (N): ----- -0.041 ----- -2.150 -0.146 ----- RESID 114 (Q): -1.061 -0.196 -0.713 -0.710 -0.831 0.189 RESID 115 (P): ----- 0.069 ----- 0.924 0.027 ----- RESID 116 (F): -0.568 -0.099 -1.057 0.226 0.556 -0.310 RESID 117 (I): 0.856 0.044 0.474 0.608 0.065 -0.128 RESID 118 (N): 0.394 -0.093 -1.256 -0.654 -1.137 0.996 RESID 119 (E): -0.382 0.108 -0.205 -0.286 -0.770 -0.263 RESID 120 (I): 0.377 -0.117 0.342 -1.049 -1.127 0.195 RESID 121 (T): 3.835 -0.110 0.796 1.158 -0.113 0.828 RESID 122 (Q): 1.253 -0.140 0.928 0.495 -0.236 0.128 RESID 123 (L): 0.316 -0.245 -0.066 0.398 -0.807 0.723 RESID 124 (V): -2.559 -0.416 -1.070 1.426 0.910 -0.291 RESID 125 (S): -4.669 -0.123 -0.610 0.239 -0.534 -0.532 RESID 126 (M): 2.180 -0.202 0.905 0.791 1.093 0.742 RESID 127 (F): 0.338 0.358 0.747 -3.074 -0.174 0.799 RESID 128 (A): 2.909 0.065 -0.153 0.025 0.684 0.571 RESID 129 (Q): -0.895 0.041 -0.438 -0.775 0.236 0.180 RESID 130 (A): 0.746 -0.020 -0.136 0.656 -0.411 -0.026 RESID 131 (G): -1.598 ----- -1.079 0.466 ----- -0.062 RESID 132 (M): 2.659 -0.078 0.070 1.421 2.383 -0.435 RESID 133 (N): 1.661 0.152 -0.833 -0.671 0.931 0.424 RESID 134 (D): -0.625 -0.000 -0.789 -0.915 -1.200 0.533 RESID 135 (V): 3.105 0.543 0.709 -1.342 2.796 0.299 RESID 136 (S): 7.601 0.345 -0.952 -1.286 1.635 -0.112 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 128 Average Difference: 0.079 +/- 2.528 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 144 Average Difference: 0.068 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 115 Average Difference: -0.155 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 134 Average Difference: -0.421 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 124 Average Difference: -0.064 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 128 Average Difference: -0.191 +/- 0.434 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 108.609 2.387 RESID 3 (G): CA 45.476 45.476 44.983 0.493 RESID 3 (G): H 8.591 8.591 8.419 0.172 RESID 4 (N): N 118.637 118.637 119.689 -1.052 RESID 4 (N): HA 4.728 4.728 4.790 -0.062 RESID 4 (N): CA 53.170 53.170 52.616 0.554 RESID 4 (N): CB 39.064 39.064 39.054 0.010 RESID 4 (N): H 8.318 8.318 7.980 0.338 RESID 5 (S): N 116.285 116.285 119.050 -2.765 RESID 5 (S): HA 4.352 4.352 4.399 -0.047 RESID 5 (S): CA 58.593 58.593 59.301 -0.708 RESID 5 (S): CB 63.633 63.633 63.722 -0.089 RESID 5 (S): H 8.280 8.280 8.532 -0.252 RESID 6 (H): N 119.777 119.777 124.522 -4.745 RESID 6 (H): HA 4.738 4.738 4.527 0.211 RESID 6 (H): CA 55.344 55.344 56.235 -0.891 RESID 6 (H): CB 29.328 29.328 30.565 -1.237 RESID 6 (H): H 8.460 8.460 8.571 -0.111 RESID 7 (T): N 115.111 115.111 115.772 -0.661 RESID 7 (T): HA 4.217 4.217 4.129 0.088 RESID 7 (T): C 173.970 173.970 173.592 0.378 RESID 7 (T): CA 62.118 62.118 63.313 -1.195 RESID 7 (T): CB 69.871 69.871 68.815 1.056 RESID 7 (T): H 8.202 8.202 8.394 -0.192 RESID 8 (T): N 113.695 113.695 118.400 -4.705 RESID 8 (T): HA 4.439 4.439 4.302 0.137 RESID 8 (T): C 172.664 172.664 172.644 0.020 RESID 8 (T): CA 58.847 58.847 59.061 -0.214 RESID 8 (T): CB 62.183 62.183 69.120 -6.937 RESID 8 (T): H 8.113 8.113 7.750 0.363 RESID 9 (P): HA 3.965 3.965 4.344 -0.379 RESID 9 (P): CA 63.436 63.436 64.421 -0.985 RESID 9 (P): CB 31.171 31.171 31.557 -0.386 RESID 10 (W): N 108.872 108.872 110.825 -1.953 RESID 10 (W): HA 4.589 4.589 5.036 -0.447 RESID 10 (W): C 175.817 175.817 175.807 0.010 RESID 10 (W): CA 55.172 55.172 54.501 0.671 RESID 10 (W): CB 26.975 26.975 28.104 -1.129 RESID 10 (W): H 6.511 6.511 6.984 -0.473 RESID 11 (T): N 113.736 113.736 117.292 -3.556 RESID 11 (T): HA 3.899 3.899 4.257 -0.358 RESID 11 (T): C 173.970 173.970 174.460 -0.490 RESID 11 (T): CA 65.731 65.731 64.693 1.038 RESID 11 (T): CB 69.609 69.609 68.751 0.858 RESID 11 (T): H 7.310 7.310 7.315 -0.005 RESID 12 (N): N 112.814 112.814 118.546 -5.732 RESID 12 (N): HA 4.672 4.672 5.252 -0.580 RESID 12 (N): C 172.889 172.889 173.435 -0.546 RESID 12 (N): CA 52.128 52.128 50.643 1.485 RESID 12 (N): CB 38.699 38.699 40.295 -1.596 RESID 12 (N): H 7.234 7.234 7.817 -0.583 RESID 13 (P): HA 4.082 4.082 4.280 -0.198 RESID 13 (P): CA 65.642 65.642 65.923 -0.281 RESID 13 (P): CB 32.053 32.053 32.048 0.005 RESID 14 (G): N 107.424 107.424 105.648 1.776 RESID 14 (G): C 175.952 175.952 176.497 -0.545 RESID 14 (G): CA 47.190 47.190 47.077 0.113 RESID 14 (G): H 8.288 8.288 8.689 -0.401 RESID 15 (L): N 122.906 122.906 122.895 0.011 RESID 15 (L): HA 4.030 4.030 4.077 -0.047 RESID 15 (L): C 178.564 178.564 178.852 -0.288 RESID 15 (L): CA 57.876 57.876 56.954 0.922 RESID 15 (L): CB 42.316 42.316 41.664 0.652 RESID 15 (L): H 7.956 7.956 7.342 0.614 RESID 16 (A): N 122.949 122.949 122.221 0.728 RESID 16 (A): HA 4.105 4.105 4.058 0.047 RESID 16 (A): C 179.104 179.104 178.975 0.129 RESID 16 (A): CA 55.980 55.980 54.849 1.131 RESID 16 (A): CB 19.135 19.135 18.770 0.365 RESID 16 (A): H 7.598 7.598 8.155 -0.557 RESID 17 (E): N 116.632 116.632 115.602 1.030 RESID 17 (E): HA 3.820 3.820 4.020 -0.200 RESID 17 (E): C 177.993 177.993 178.352 -0.359 RESID 17 (E): CA 59.049 59.049 58.107 0.942 RESID 17 (E): CB 28.721 28.721 29.783 -1.062 RESID 17 (E): H 8.097 8.097 8.052 0.045 RESID 18 (N): N 117.645 117.645 119.623 -1.978 RESID 18 (N): HA 4.427 4.427 4.452 -0.025 RESID 18 (N): C 178.347 178.347 177.259 1.088 RESID 18 (N): CA 56.094 56.094 55.235 0.859 RESID 18 (N): CB 38.124 38.124 38.340 -0.216 RESID 18 (N): H 8.196 8.196 7.951 0.245 RESID 19 (F): N 123.188 123.188 120.349 2.839 RESID 19 (F): HA 3.951 3.951 4.229 -0.278 RESID 19 (F): C 176.837 176.837 176.791 0.046 RESID 19 (F): CA 61.897 61.897 61.063 0.834 RESID 19 (F): CB 39.729 39.729 39.054 0.675 RESID 19 (F): H 8.868 8.868 8.435 0.433 RESID 20 (M): N 118.140 118.140 116.933 1.207 RESID 20 (M): HA 3.303 3.303 3.985 -0.682 RESID 20 (M): C 178.924 178.924 177.873 1.051 RESID 20 (M): CA 60.043 60.043 58.441 1.602 RESID 20 (M): CB 33.527 33.527 32.495 1.032 RESID 20 (M): H 7.644 7.644 7.762 -0.118 RESID 21 (N): N 116.213 116.213 119.959 -3.746 RESID 21 (N): HA 4.453 4.453 4.396 0.057 RESID 21 (N): C 178.249 178.249 178.031 0.218 RESID 21 (N): CA 55.949 55.949 56.458 -0.509 RESID 21 (N): CB 38.097 38.097 38.087 0.010 RESID 21 (N): H 8.169 8.169 8.214 -0.045 RESID 22 (S): N 117.086 117.086 115.175 1.911 RESID 22 (S): HA 4.152 4.152 4.434 -0.282 RESID 22 (S): C 178.143 178.143 176.367 1.776 RESID 22 (S): CA 62.154 62.154 61.494 0.660 RESID 22 (S): CB 62.709 62.709 63.003 -0.294 RESID 22 (S): H 8.650 8.650 8.369 0.281 RESID 23 (F): N 124.044 124.044 125.046 -1.002 RESID 23 (F): HA 3.868 3.868 4.226 -0.358 RESID 23 (F): C 175.652 175.652 177.107 -1.455 RESID 23 (F): CA 62.118 62.118 60.866 1.252 RESID 23 (F): CB 38.250 38.250 38.997 -0.747 RESID 23 (F): H 8.394 8.394 7.218 1.176 RESID 24 (M): N 117.794 117.794 117.121 0.673 RESID 24 (M): HA 4.177 4.177 3.777 0.400 RESID 24 (M): C 179.797 179.797 178.744 1.053 RESID 24 (M): CA 56.498 56.498 56.603 -0.105 RESID 24 (M): CB 31.903 31.903 31.086 0.817 RESID 24 (M): H 7.781 7.781 8.536 -0.755 RESID 25 (Q): N 119.477 119.477 118.226 1.251 RESID 25 (Q): HA 3.964 3.964 4.018 -0.054 RESID 25 (Q): C 179.870 179.870 178.640 1.230 RESID 25 (Q): CA 58.748 58.748 58.684 0.064 RESID 25 (Q): CB 28.384 28.384 28.636 -0.252 RESID 25 (Q): H 8.233 8.233 7.937 0.296 RESID 26 (G): N 107.052 107.052 106.148 0.904 RESID 26 (G): C 176.387 176.387 176.261 0.126 RESID 26 (G): CA 46.673 46.673 45.727 0.946 RESID 26 (G): H 7.936 7.936 7.479 0.458 RESID 27 (L): N 122.471 122.471 123.132 -0.661 RESID 27 (L): HA 3.718 3.718 4.074 -0.356 RESID 27 (L): C 178.564 178.564 177.981 0.583 RESID 27 (L): CA 57.193 57.193 56.058 1.135 RESID 27 (L): CB 41.693 41.693 41.557 0.136 RESID 27 (L): H 8.157 8.157 7.875 0.282 RESID 28 (S): N 109.215 109.215 113.431 -4.216 RESID 28 (S): HA 4.064 4.064 4.224 -0.160 RESID 28 (S): C 174.421 174.421 175.234 -0.813 RESID 28 (S): CA 61.444 61.444 60.593 0.851 RESID 28 (S): CB 63.210 63.210 63.074 0.136 RESID 28 (S): H 7.469 7.469 7.920 -0.451 RESID 29 (S): N 114.308 114.308 115.698 -1.390 RESID 29 (S): HA 4.667 4.667 4.594 0.073 RESID 29 (S): C 173.970 173.970 173.818 0.152 RESID 29 (S): CA 57.914 57.914 58.312 -0.398 RESID 29 (S): CB 64.359 64.359 63.794 0.565 RESID 29 (S): H 7.383 7.383 7.448 -0.065 RESID 30 (M): N 122.604 122.604 122.051 0.553 RESID 30 (M): HA 4.882 4.882 4.901 -0.019 RESID 30 (M): C 174.195 174.195 175.501 -1.306 RESID 30 (M): CA 53.753 53.753 51.775 1.978 RESID 30 (M): CB 32.013 32.013 32.448 -0.435 RESID 30 (M): H 7.804 7.804 7.578 0.226 RESID 31 (P): HA 4.666 4.666 4.500 0.166 RESID 31 (P): CA 63.697 63.697 64.371 -0.674 RESID 31 (P): CB 32.953 32.953 31.959 0.994 RESID 32 (G): N 104.648 104.648 107.432 -2.784 RESID 32 (G): C 172.454 172.454 173.605 -1.151 RESID 32 (G): CA 45.421 45.421 45.692 -0.271 RESID 32 (G): H 8.363 8.363 8.674 -0.311 RESID 33 (F): N 116.917 116.917 117.581 -0.664 RESID 33 (F): HA 5.287 5.287 5.293 -0.006 RESID 33 (F): C 176.387 176.387 175.840 0.547 RESID 33 (F): CA 56.902 56.902 57.018 -0.116 RESID 33 (F): CB 42.290 42.290 42.765 -0.475 RESID 33 (F): H 8.118 8.118 7.510 0.608 RESID 34 (T): N 113.457 113.457 112.762 0.695 RESID 34 (T): HA 4.494 4.494 4.684 -0.190 RESID 34 (T): C 175.066 175.066 174.924 0.142 RESID 34 (T): CA 59.946 59.946 59.793 0.153 RESID 34 (T): CB 70.967 70.967 71.686 -0.719 RESID 34 (T): H 8.727 8.727 8.362 0.365 RESID 35 (A): N 122.737 122.737 123.544 -0.807 RESID 35 (A): HA 4.085 4.085 4.175 -0.090 RESID 35 (A): C 180.755 180.755 179.961 0.794 RESID 35 (A): CA 55.523 55.523 55.413 0.110 RESID 35 (A): CB 18.070 18.070 18.355 -0.285 RESID 35 (A): H 8.913 8.913 8.726 0.187 RESID 36 (S): N 113.331 113.331 114.391 -1.060 RESID 36 (S): HA 4.244 4.244 4.088 0.156 RESID 36 (S): C 177.033 177.033 177.159 -0.126 RESID 36 (S): CA 61.453 61.453 61.580 -0.127 RESID 36 (S): CB 62.529 62.529 62.888 -0.359 RESID 36 (S): H 8.347 8.347 8.413 -0.066 RESID 37 (Q): N 122.548 122.548 120.671 1.877 RESID 37 (Q): HA 4.059 4.059 4.145 -0.086 RESID 37 (Q): C 179.149 179.149 178.098 1.051 RESID 37 (Q): CA 58.967 58.967 58.564 0.403 RESID 37 (Q): CB 28.021 28.021 29.023 -1.002 RESID 37 (Q): H 7.500 7.500 7.492 0.008 RESID 38 (L): N 117.948 117.948 120.577 -2.629 RESID 38 (L): HA 3.892 3.892 3.941 -0.049 RESID 38 (L): C 179.675 179.675 178.953 0.722 RESID 38 (L): CA 57.959 57.959 57.969 -0.010 RESID 38 (L): CB 41.493 41.493 41.047 0.446 RESID 38 (L): H 8.217 8.217 8.247 -0.030 RESID 39 (D): N 120.923 120.923 119.726 1.197 RESID 39 (D): HA 4.411 4.411 4.277 0.134 RESID 39 (D): C 179.224 179.224 177.859 1.365 RESID 39 (D): CA 57.606 57.606 58.381 -0.775 RESID 39 (D): CB 41.828 41.828 40.869 0.959 RESID 39 (D): H 8.192 8.192 8.247 -0.055 RESID 40 (D): N 123.608 123.608 118.993 4.615 RESID 40 (D): HA 4.217 4.217 4.396 -0.179 RESID 40 (D): C 179.600 179.600 178.514 1.086 RESID 40 (D): CA 58.640 58.640 56.786 1.854 RESID 40 (D): CB 39.312 39.312 40.934 -1.621 RESID 40 (D): H 8.366 8.366 7.559 0.807 RESID 41 (M): N 118.772 118.772 116.963 1.809 RESID 41 (M): HA 3.638 3.638 4.316 -0.678 RESID 41 (M): C 177.693 177.693 178.504 -0.811 RESID 41 (M): CA 60.513 60.513 58.934 1.579 RESID 41 (M): CB 34.320 34.320 32.331 1.989 RESID 41 (M): H 8.423 8.423 8.380 0.043 RESID 42 (S): N 115.040 115.040 115.645 -0.605 RESID 42 (S): HA 4.168 4.168 4.338 -0.170 RESID 42 (S): C 177.483 177.483 176.219 1.264 RESID 42 (S): CA 61.923 61.923 61.864 0.059 RESID 42 (S): CB 63.084 63.084 62.465 0.619 RESID 42 (S): H 8.901 8.901 8.397 0.504 RESID 43 (T): N 118.747 118.747 119.549 -0.802 RESID 43 (T): HA 3.914 3.914 4.077 -0.163 RESID 43 (T): C 177.258 177.258 176.729 0.529 RESID 43 (T): CA 67.017 67.017 67.087 -0.070 RESID 43 (T): CB 69.500 69.500 68.681 0.819 RESID 43 (T): H 8.479 8.479 7.317 1.162 RESID 44 (I): N 121.898 121.898 121.509 0.389 RESID 44 (I): HA 3.703 3.703 3.700 0.003 RESID 44 (I): C 178.564 178.564 177.553 1.011 RESID 44 (I): CA 64.064 64.064 65.240 -1.176 RESID 44 (I): CB 36.209 36.209 37.446 -1.237 RESID 44 (I): H 7.807 7.807 7.907 -0.100 RESID 45 (A): N 124.002 124.002 122.856 1.146 RESID 45 (A): HA 4.042 4.042 4.009 0.033 RESID 45 (A): C 179.404 179.404 179.371 0.033 RESID 45 (A): CA 56.541 56.541 55.594 0.947 RESID 45 (A): CB 18.458 18.458 18.332 0.126 RESID 45 (A): H 9.145 9.145 8.651 0.494 RESID 46 (Q): N 115.753 115.753 116.543 -0.790 RESID 46 (Q): HA 4.023 4.023 3.983 0.040 RESID 46 (Q): C 179.014 179.014 178.395 0.619 RESID 46 (Q): CA 58.953 58.953 58.299 0.654 RESID 46 (Q): CB 28.400 28.400 28.284 0.116 RESID 46 (Q): H 8.459 8.459 8.025 0.434 RESID 47 (S): N 116.041 116.041 117.247 -1.206 RESID 47 (S): HA 4.258 4.258 4.254 0.004 RESID 47 (S): C 177.483 177.483 176.821 0.662 RESID 47 (S): CA 62.328 62.328 61.275 1.053 RESID 47 (S): CB 63.154 63.154 63.084 0.070 RESID 47 (S): H 7.961 7.961 8.119 -0.158 RESID 48 (M): N 122.349 122.349 120.889 1.460 RESID 48 (M): HA 4.376 4.376 4.357 0.019 RESID 48 (M): C 177.798 177.798 178.886 -1.088 RESID 48 (M): CA 58.198 58.198 57.919 0.279 RESID 48 (M): CB 32.102 32.102 32.409 -0.307 RESID 48 (M): H 8.508 8.508 8.484 0.024 RESID 49 (V): N 122.061 122.061 116.908 5.153 RESID 49 (V): HA 3.442 3.442 3.593 -0.151 RESID 49 (V): C 177.910 177.910 177.758 0.152 RESID 49 (V): CA 67.923 67.923 66.528 1.394 RESID 49 (V): CB 31.759 31.759 31.166 0.593 RESID 49 (V): H 8.541 8.541 7.876 0.665 RESID 50 (Q): N 118.465 118.465 120.194 -1.729 RESID 50 (Q): HA 4.057 4.057 4.051 0.006 RESID 50 (Q): C 179.449 179.449 178.728 0.721 RESID 50 (Q): CA 59.025 59.025 59.300 -0.275 RESID 50 (Q): CB 28.007 28.007 28.898 -0.891 RESID 50 (Q): H 8.165 8.165 8.375 -0.210 RESID 51 (S): N 117.659 117.659 116.473 1.186 RESID 51 (S): HA 3.854 3.854 4.245 -0.391 RESID 51 (S): C 176.374 176.374 176.701 -0.327 RESID 51 (S): CA 62.642 62.642 62.138 0.504 RESID 51 (S): CB 63.039 63.039 62.844 0.195 RESID 51 (S): H 8.199 8.199 8.115 0.084 RESID 52 (I): N 122.930 122.930 123.928 -0.998 RESID 52 (I): HA 3.380 3.380 3.604 -0.224 RESID 52 (I): C 178.684 178.684 178.046 0.638 RESID 52 (I): CA 66.315 66.315 65.362 0.952 RESID 52 (I): CB 37.548 37.548 37.554 -0.006 RESID 52 (I): H 8.068 8.068 8.303 -0.235 RESID 53 (Q): N 118.774 118.774 118.810 -0.036 RESID 53 (Q): HA 3.913 3.913 3.973 -0.060 RESID 53 (Q): C 179.014 179.014 178.798 0.216 RESID 53 (Q): CA 59.168 59.168 59.216 -0.048 RESID 53 (Q): CB 28.017 28.017 28.507 -0.490 RESID 53 (Q): H 8.459 8.459 8.159 0.300 RESID 54 (S): N 115.452 115.452 117.475 -2.023 RESID 54 (S): HA 4.294 4.294 4.197 0.097 RESID 54 (S): C 176.822 176.822 176.606 0.216 RESID 54 (S): CA 61.276 61.276 62.497 -1.221 RESID 54 (S): CB 62.873 62.873 62.882 -0.009 RESID 54 (S): H 8.330 8.330 8.273 0.057 RESID 55 (L): N 121.066 121.066 121.437 -0.371 RESID 55 (L): HA 3.981 3.981 4.028 -0.047 RESID 55 (L): C 179.434 179.434 178.509 0.925 RESID 55 (L): CA 57.976 57.976 57.735 0.241 RESID 55 (L): CB 42.606 42.606 41.419 1.187 RESID 55 (L): H 8.211 8.211 8.529 -0.318 RESID 56 (A): N 122.497 122.497 122.466 0.031 RESID 56 (A): HA 4.149 4.149 4.167 -0.018 RESID 56 (A): C 180.530 180.530 179.495 1.035 RESID 56 (A): CA 55.069 55.069 54.621 0.448 RESID 56 (A): CB 17.962 17.962 18.311 -0.349 RESID 56 (A): H 8.902 8.902 8.267 0.635 RESID 57 (A): N 122.922 122.922 119.914 3.008 RESID 57 (A): HA 4.157 4.157 4.116 0.041 RESID 57 (A): C 179.344 179.344 179.523 -0.179 RESID 57 (A): CA 54.998 54.998 54.235 0.763 RESID 57 (A): CB 18.029 18.029 18.604 -0.575 RESID 57 (A): H 8.140 8.140 7.788 0.352 RESID 58 (Q): N 113.359 113.359 115.885 -2.526 RESID 58 (Q): HA 4.362 4.362 4.307 0.055 RESID 58 (Q): C 176.612 176.612 176.387 0.225 RESID 58 (Q): CA 55.598 55.598 55.692 -0.094 RESID 58 (Q): CB 31.075 31.075 29.466 1.609 RESID 58 (Q): H 7.415 7.415 7.777 -0.362 RESID 59 (G): N 109.012 109.012 106.916 2.096 RESID 59 (G): C 174.856 174.856 174.842 0.014 RESID 59 (G): CA 46.761 46.761 45.618 1.143 RESID 59 (G): H 7.979 7.979 7.667 0.312 RESID 60 (R): N 115.906 115.906 117.530 -1.624 RESID 60 (R): HA 4.602 4.602 4.542 0.060 RESID 60 (R): C 175.847 175.847 176.056 -0.209 RESID 60 (R): CA 55.808 55.808 54.320 1.488 RESID 60 (R): CB 32.406 32.406 30.346 2.060 RESID 60 (R): H 8.126 8.126 8.519 -0.393 RESID 61 (T): N 107.985 107.985 115.796 -7.811 RESID 61 (T): HA 4.125 4.125 4.354 -0.229 RESID 61 (T): C 173.654 173.654 174.048 -0.394 RESID 61 (T): CA 62.194 62.194 62.613 -0.419 RESID 61 (T): CB 69.512 69.512 69.266 0.246 RESID 61 (T): H 7.663 7.663 7.692 -0.029 RESID 62 (S): N 113.733 113.733 120.121 -6.388 RESID 62 (S): HA 4.973 4.973 4.872 0.101 RESID 62 (S): C 173.207 173.207 173.331 -0.124 RESID 62 (S): CA 56.343 56.343 56.328 0.015 RESID 62 (S): CB 63.992 63.992 65.135 -1.143 RESID 62 (S): H 7.057 7.057 8.214 -1.157 RESID 63 (P): HA 4.702 4.702 4.709 -0.007 RESID 63 (P): CA 66.300 66.300 65.682 0.618 RESID 63 (P): CB 32.236 32.236 32.227 0.009 RESID 64 (N): N 114.886 114.886 115.952 -1.066 RESID 64 (N): HA 4.402 4.402 4.428 -0.026 RESID 64 (N): CA 56.251 56.251 56.153 0.098 RESID 64 (N): CB 38.037 38.037 37.481 0.556 RESID 64 (N): H 8.642 8.642 8.872 -0.230 RESID 65 (K): N 119.774 119.774 120.849 -1.075 RESID 65 (K): HA 3.806 3.806 4.102 -0.296 RESID 65 (K): C 178.999 178.999 178.992 0.007 RESID 65 (K): CA 60.878 60.878 58.518 2.360 RESID 65 (K): CB 33.237 33.237 32.077 1.160 RESID 65 (K): H 7.882 7.882 7.657 0.225 RESID 66 (L): N 117.686 117.686 118.334 -0.648 RESID 66 (L): HA 4.022 4.022 4.116 -0.094 RESID 66 (L): C 178.928 178.928 178.890 0.038 RESID 66 (L): CA 57.917 57.917 56.995 0.923 RESID 66 (L): CB 41.533 41.533 41.711 -0.178 RESID 66 (L): H 8.666 8.666 8.163 0.503 RESID 67 (Q): N 124.469 124.469 118.444 6.025 RESID 67 (Q): HA 3.292 3.292 3.734 -0.442 RESID 67 (Q): C 178.789 178.789 177.457 1.332 RESID 67 (Q): CA 59.891 59.891 58.227 1.663 RESID 67 (Q): CB 28.159 28.159 28.804 -0.645 RESID 67 (Q): H 8.997 8.997 7.820 1.177 RESID 68 (A): N 121.986 121.986 120.728 1.258 RESID 68 (A): HA 3.810 3.810 4.128 -0.318 RESID 68 (A): C 180.320 180.320 179.517 0.803 RESID 68 (A): CA 55.503 55.503 54.453 1.050 RESID 68 (A): CB 18.212 18.212 18.416 -0.204 RESID 68 (A): H 7.427 7.427 7.797 -0.370 RESID 69 (L): N 118.881 118.881 115.261 3.620 RESID 69 (L): HA 4.052 4.052 4.402 -0.350 RESID 69 (L): C 178.864 178.864 176.848 2.016 RESID 69 (L): CA 57.747 57.747 54.968 2.779 RESID 69 (L): CB 41.894 41.894 41.289 0.605 RESID 69 (L): H 8.143 8.143 7.431 0.712 RESID 70 (N): N 119.848 119.848 119.123 0.725 RESID 70 (N): HA 4.391 4.391 4.677 -0.286 RESID 70 (N): C 177.483 177.483 176.778 0.705 RESID 70 (N): CA 57.784 57.784 55.854 1.930 RESID 70 (N): CB 39.472 39.472 39.916 -0.444 RESID 70 (N): H 8.456 8.456 7.850 0.606 RESID 71 (M): N 118.843 118.843 118.271 0.572 RESID 71 (M): HA 4.769 4.769 4.416 0.353 RESID 71 (M): C 178.279 178.279 178.021 0.258 RESID 71 (M): CA 56.415 56.415 56.546 -0.131 RESID 71 (M): CB 29.788 29.788 31.305 -1.517 RESID 71 (M): H 7.757 7.757 7.918 -0.161 RESID 72 (A): N 126.265 126.265 123.512 2.753 RESID 72 (A): HA 4.242 4.242 4.112 0.130 RESID 72 (A): C 179.059 179.059 179.403 -0.344 RESID 72 (A): CA 55.126 55.126 55.213 -0.087 RESID 72 (A): CB 18.923 18.923 18.145 0.778 RESID 72 (A): H 8.559 8.559 7.689 0.870 RESID 73 (F): N 118.887 118.887 119.658 -0.771 RESID 73 (F): HA 4.063 4.063 4.592 -0.529 RESID 73 (F): C 177.258 177.258 177.274 -0.016 RESID 73 (F): CA 61.072 61.072 59.890 1.182 RESID 73 (F): CB 39.305 39.305 39.149 0.156 RESID 73 (F): H 8.337 8.337 7.487 0.850 RESID 74 (A): N 122.360 122.360 121.120 1.240 RESID 74 (A): HA 3.231 3.231 3.834 -0.603 RESID 74 (A): C 179.374 179.374 179.196 0.178 RESID 74 (A): CA 55.816 55.816 54.970 0.846 RESID 74 (A): CB 18.881 18.881 18.479 0.402 RESID 74 (A): H 8.540 8.540 7.864 0.676 RESID 75 (S): N 112.265 112.265 113.339 -1.074 RESID 75 (S): HA 3.858 3.858 4.348 -0.490 RESID 75 (S): CA 62.251 62.251 61.240 1.011 RESID 75 (S): CB 62.874 62.874 63.568 -0.694 RESID 75 (S): H 8.859 8.859 8.246 0.613 RESID 76 (S): N 118.859 118.859 118.732 0.127 RESID 76 (S): HA 3.964 3.964 4.681 -0.717 RESID 76 (S): CA 63.066 63.066 60.971 2.095 RESID 76 (S): CB 63.377 63.377 62.992 0.385 RESID 76 (S): H 8.065 8.065 7.686 0.379 RESID 77 (M): N 120.030 120.030 119.454 0.576 RESID 77 (M): HA 4.234 4.234 4.367 -0.133 RESID 77 (M): C 178.354 178.354 177.910 0.444 RESID 77 (M): CA 57.167 57.167 56.052 1.115 RESID 77 (M): CB 32.728 32.728 31.038 1.690 RESID 77 (M): H 7.397 7.397 7.762 -0.365 RESID 78 (A): N 119.880 119.880 122.494 -2.614 RESID 78 (A): HA 3.903 3.903 4.240 -0.337 RESID 78 (A): C 178.354 178.354 179.226 -0.872 RESID 78 (A): CA 55.140 55.140 55.378 -0.238 RESID 78 (A): CB 19.101 19.101 18.524 0.577 RESID 78 (A): H 7.908 7.908 7.800 0.108 RESID 79 (E): N 117.907 117.907 117.792 0.115 RESID 79 (E): HA 3.939 3.939 3.874 0.065 RESID 79 (E): C 178.894 178.894 177.921 0.973 RESID 79 (E): CA 59.700 59.700 58.610 1.090 RESID 79 (E): CB 29.647 29.647 29.008 0.639 RESID 79 (E): H 8.576 8.576 7.722 0.854 RESID 80 (I): N 121.918 121.918 119.537 2.381 RESID 80 (I): HA 3.602 3.602 3.842 -0.240 RESID 80 (I): C 179.014 179.014 177.232 1.782 RESID 80 (I): CA 65.131 65.131 64.124 1.007 RESID 80 (I): CB 37.625 37.625 38.364 -0.739 RESID 80 (I): H 8.065 8.065 7.387 0.678 RESID 81 (A): N 120.266 120.266 122.744 -2.478 RESID 81 (A): HA 4.148 4.148 4.072 0.076 RESID 81 (A): C 177.258 177.258 179.049 -1.791 RESID 81 (A): CA 55.140 55.140 54.899 0.241 RESID 81 (A): CB 19.155 19.155 18.594 0.561 RESID 81 (A): H 8.169 8.169 7.851 0.318 RESID 82 (A): N 114.813 114.813 117.487 -2.674 RESID 82 (A): HA 4.051 4.051 4.164 -0.113 RESID 82 (A): C 177.693 177.693 178.170 -0.477 RESID 82 (A): CA 53.767 53.767 53.386 0.381 RESID 82 (A): CB 20.999 20.999 18.767 2.232 RESID 82 (A): H 8.019 8.019 8.130 -0.111 RESID 83 (S): N 110.140 110.140 114.826 -4.686 RESID 83 (S): HA 4.415 4.415 4.443 -0.028 RESID 83 (S): C 174.856 174.856 175.053 -0.197 RESID 83 (S): CA 59.772 59.772 59.645 0.127 RESID 83 (S): CB 64.952 64.952 63.757 1.195 RESID 83 (S): H 7.823 7.823 7.701 0.122 RESID 84 (E): N 120.696 120.696 120.896 -0.200 RESID 84 (E): HA 4.501 4.501 4.403 0.098 RESID 84 (E): C 176.597 176.597 175.943 0.654 RESID 84 (E): CA 56.596 56.596 56.372 0.224 RESID 84 (E): CB 28.537 28.537 30.489 -1.952 RESID 84 (E): H 7.666 7.666 7.615 0.051 RESID 85 (E): N 124.951 124.951 122.256 2.695 RESID 85 (E): HA 4.262 4.262 4.178 0.084 RESID 85 (E): C 177.258 177.258 177.168 0.090 RESID 85 (E): CA 56.845 56.845 56.317 0.528 RESID 85 (E): CB 30.803 30.803 30.742 0.061 RESID 85 (E): H 8.735 8.735 8.431 0.304 RESID 86 (G): N 110.356 110.356 107.046 3.310 RESID 86 (G): C 174.856 174.856 174.288 0.568 RESID 86 (G): CA 44.390 44.390 44.520 -0.130 RESID 86 (G): H 8.609 8.609 8.263 0.346 RESID 87 (G): N 107.569 107.569 109.594 -2.025 RESID 87 (G): C 174.436 174.436 174.460 -0.024 RESID 87 (G): CA 44.260 44.260 44.929 -0.669 RESID 87 (G): H 7.931 7.931 8.486 -0.555 RESID 88 (G): N 109.889 109.889 108.236 1.653 RESID 88 (G): C 173.325 173.325 173.454 -0.129 RESID 88 (G): CA 45.166 45.166 43.903 1.263 RESID 88 (G): H 8.650 8.650 7.787 0.863 RESID 89 (S): N 114.731 114.731 118.767 -4.036 RESID 89 (S): HA 4.411 4.411 4.341 0.070 RESID 89 (S): C 175.066 175.066 175.894 -0.828 RESID 89 (S): CA 57.363 57.363 57.527 -0.164 RESID 89 (S): CB 62.483 62.483 64.137 -1.654 RESID 89 (S): H 8.640 8.640 7.924 0.716 RESID 90 (L): N 123.210 123.210 124.069 -0.859 RESID 90 (L): HA 3.975 3.975 4.025 -0.050 RESID 90 (L): C 179.434 179.434 178.133 1.301 RESID 90 (L): CA 58.343 58.343 58.390 -0.047 RESID 90 (L): CB 41.364 41.364 41.715 -0.352 RESID 90 (L): H 8.976 8.976 8.624 0.352 RESID 91 (S): N 115.789 115.789 113.608 2.181 RESID 91 (S): HA 4.149 4.149 4.263 -0.114 RESID 91 (S): C 177.325 177.325 176.524 0.801 RESID 91 (S): CA 61.794 61.794 61.869 -0.075 RESID 91 (S): CB 62.276 62.276 61.693 0.584 RESID 91 (S): H 8.612 8.612 8.384 0.228 RESID 92 (T): N 122.677 122.677 118.979 3.698 RESID 92 (T): HA 3.919 3.919 4.110 -0.191 RESID 92 (T): C 176.162 176.162 176.788 -0.626 RESID 92 (T): CA 66.719 66.719 66.496 0.223 RESID 92 (T): CB 68.236 68.236 68.368 -0.132 RESID 92 (T): H 7.871 7.871 8.015 -0.144 RESID 93 (K): N 119.820 119.820 122.145 -2.325 RESID 93 (K): HA 3.569 3.569 3.846 -0.277 RESID 93 (K): CA 60.652 60.652 59.259 1.393 RESID 93 (K): CB 33.728 33.728 31.503 2.225 RESID 93 (K): H 8.263 8.263 8.122 0.141 RESID 94 (T): N 113.759 113.759 116.203 -2.444 RESID 94 (T): HA 3.692 3.692 4.107 -0.415 RESID 94 (T): C 177.033 177.033 176.899 0.134 RESID 94 (T): CA 68.122 68.122 66.775 1.347 RESID 94 (T): CB 68.342 68.342 68.188 0.154 RESID 94 (T): H 8.448 8.448 7.987 0.461 RESID 95 (S): N 117.547 117.547 117.311 0.236 RESID 95 (S): HA 4.262 4.262 4.262 -0.000 RESID 95 (S): C 177.828 177.828 177.115 0.713 RESID 95 (S): CA 61.758 61.758 61.756 0.002 RESID 95 (S): CB 62.667 62.667 63.078 -0.411 RESID 95 (S): H 8.173 8.173 8.450 -0.277 RESID 96 (S): N 121.366 121.366 118.697 2.669 RESID 96 (S): HA 4.035 4.035 4.334 -0.299 RESID 96 (S): CA 62.467 62.467 62.016 0.451 RESID 96 (S): CB 61.755 61.755 62.967 -1.212 RESID 96 (S): H 8.830 8.830 8.267 0.563 RESID 97 (I): N 121.943 121.943 123.902 -1.959 RESID 97 (I): HA 3.809 3.809 3.919 -0.110 RESID 97 (I): C 177.693 177.693 177.788 -0.095 RESID 97 (I): CA 66.042 66.042 65.534 0.508 RESID 97 (I): CB 37.536 37.536 37.751 -0.215 RESID 97 (I): H 8.380 8.380 7.933 0.447 RESID 98 (A): N 122.507 122.507 122.550 -0.043 RESID 98 (A): HA 4.040 4.040 4.060 -0.020 RESID 98 (A): C 180.740 180.740 179.837 0.903 RESID 98 (A): CA 56.388 56.388 55.616 0.772 RESID 98 (A): CB 18.154 18.154 18.079 0.075 RESID 98 (A): H 8.624 8.624 8.311 0.313 RESID 99 (S): N 115.850 115.850 115.830 0.020 RESID 99 (S): HA 4.325 4.325 4.137 0.188 RESID 99 (S): C 177.168 177.168 176.710 0.458 RESID 99 (S): CA 61.867 61.867 62.772 -0.905 RESID 99 (S): CB 63.200 63.200 62.966 0.234 RESID 99 (S): H 8.667 8.667 8.287 0.380 RESID 100 (A): N 124.410 124.410 123.586 0.824 RESID 100 (A): HA 4.142 4.142 4.058 0.084 RESID 100 (A): CA 55.388 55.388 54.840 0.548 RESID 100 (A): CB 18.627 18.627 18.334 0.293 RESID 100 (A): H 8.744 8.744 8.010 0.734 RESID 101 (M): N 119.346 119.346 118.854 0.492 RESID 101 (M): HA 4.368 4.368 4.100 0.268 RESID 101 (M): CA 59.163 59.163 59.935 -0.772 RESID 101 (M): CB 33.233 33.233 33.006 0.227 RESID 101 (M): H 9.152 9.152 8.952 0.200 RESID 102 (S): N 117.124 117.124 115.154 1.970 RESID 102 (S): HA 4.382 4.382 4.361 0.021 RESID 102 (S): CA 63.424 63.424 62.639 0.785 RESID 102 (S): CB 62.639 62.639 62.937 -0.298 RESID 102 (S): H 8.766 8.766 8.443 0.323 RESID 103 (N): N 118.601 118.601 119.618 -1.017 RESID 103 (N): HA 4.466 4.466 4.552 -0.086 RESID 103 (N): CA 56.639 56.639 55.935 0.704 RESID 103 (N): CB 38.307 38.307 38.610 -0.303 RESID 103 (N): H 8.298 8.298 7.880 0.418 RESID 104 (A): N 122.821 122.821 122.310 0.511 RESID 104 (A): HA 4.239 4.239 4.014 0.225 RESID 104 (A): C 181.701 181.701 180.015 1.686 RESID 104 (A): CA 55.272 55.272 54.559 0.713 RESID 104 (A): CB 18.174 18.174 17.896 0.278 RESID 104 (A): H 7.969 7.969 7.782 0.187 RESID 105 (F): N 119.585 119.585 117.799 1.786 RESID 105 (F): HA 4.208 4.208 4.502 -0.294 RESID 105 (F): C 179.224 179.224 178.195 1.029 RESID 105 (F): CA 64.122 64.122 61.474 2.648 RESID 105 (F): CB 39.567 39.567 38.961 0.606 RESID 105 (F): H 8.647 8.647 7.925 0.722 RESID 106 (L): N 121.925 121.925 117.963 3.962 RESID 106 (L): HA 3.699 3.699 3.953 -0.254 RESID 106 (L): C 179.074 179.074 179.347 -0.273 RESID 106 (L): CA 59.055 59.055 57.544 1.511 RESID 106 (L): CB 41.462 41.462 41.178 0.284 RESID 106 (L): H 8.450 8.450 7.633 0.817 RESID 107 (Q): N 115.214 115.214 118.071 -2.857 RESID 107 (Q): HA 4.102 4.102 4.265 -0.163 RESID 107 (Q): C 176.822 176.822 177.832 -1.010 RESID 107 (Q): CA 57.586 57.586 57.917 -0.331 RESID 107 (Q): CB 29.279 29.279 28.675 0.604 RESID 107 (Q): H 8.444 8.444 7.893 0.551 RESID 108 (T): N 109.014 109.014 112.947 -3.933 RESID 108 (T): HA 4.369 4.369 4.210 0.159 RESID 108 (T): C 175.952 175.952 176.262 -0.310 RESID 108 (T): CA 63.658 63.658 64.630 -0.972 RESID 108 (T): CB 70.179 70.179 69.319 0.860 RESID 108 (T): H 7.631 7.631 8.162 -0.531 RESID 109 (T): N 110.844 110.844 112.848 -2.004 RESID 109 (T): HA 4.477 4.477 4.393 0.084 RESID 109 (T): C 176.162 176.162 176.169 -0.007 RESID 109 (T): CA 61.728 61.728 62.477 -0.749 RESID 109 (T): CB 70.659 70.659 70.278 0.381 RESID 109 (T): H 8.623 8.623 7.734 0.889 RESID 110 (G): N 109.549 109.549 109.239 0.310 RESID 110 (G): C 172.889 172.889 173.266 -0.377 RESID 110 (G): CA 45.543 45.543 44.954 0.589 RESID 110 (G): H 8.113 8.113 8.382 -0.269 RESID 111 (V): N 118.903 118.903 119.376 -0.473 RESID 111 (V): HA 4.256 4.256 4.518 -0.262 RESID 111 (V): C 174.421 174.421 173.768 0.653 RESID 111 (V): CA 60.761 60.761 60.916 -0.155 RESID 111 (V): CB 35.510 35.510 35.244 0.266 RESID 111 (V): H 7.724 7.724 7.562 0.162 RESID 112 (V): N 124.398 124.398 123.323 1.075 RESID 112 (V): HA 3.233 3.233 4.120 -0.887 RESID 112 (V): C 174.646 174.646 173.692 0.954 RESID 112 (V): CA 63.735 63.735 59.721 4.014 RESID 112 (V): CB 32.806 32.806 34.999 -2.193 RESID 112 (V): H 8.627 8.627 8.195 0.432 RESID 113 (N): HA 4.569 4.569 4.721 -0.152 RESID 113 (N): CA 51.207 51.207 51.965 -0.758 RESID 113 (N): CB 38.381 38.381 39.633 -1.252 RESID 114 (Q): N 125.364 125.364 126.765 -1.401 RESID 114 (Q): HA 3.940 3.940 4.352 -0.412 RESID 114 (Q): C 174.811 174.811 175.776 -0.965 RESID 114 (Q): CA 59.636 59.636 60.596 -0.960 RESID 114 (Q): CB 26.092 26.092 26.654 -0.562 RESID 114 (Q): H 8.731 8.731 8.982 -0.251 RESID 115 (P): HA 4.268 4.268 4.157 0.111 RESID 115 (P): CA 66.661 66.661 66.308 0.353 RESID 115 (P): CB 31.197 31.197 31.324 -0.127 RESID 116 (F): N 118.102 118.102 118.871 -0.769 RESID 116 (F): HA 4.261 4.261 4.121 0.140 RESID 116 (F): C 176.597 176.597 177.487 -0.890 RESID 116 (F): CA 61.290 61.290 61.892 -0.602 RESID 116 (F): CB 39.580 39.580 39.196 0.384 RESID 116 (F): H 7.712 7.712 8.795 -1.083 RESID 117 (I): N 118.950 118.950 118.259 0.691 RESID 117 (I): HA 3.654 3.654 3.893 -0.239 RESID 117 (I): C 178.789 178.789 178.387 0.402 RESID 117 (I): CA 64.640 64.640 63.925 0.715 RESID 117 (I): CB 36.514 36.514 36.660 -0.146 RESID 117 (I): H 7.747 7.747 7.784 -0.037 RESID 118 (N): N 119.204 119.204 118.860 0.344 RESID 118 (N): HA 4.367 4.367 4.465 -0.098 RESID 118 (N): C 177.033 177.033 178.120 -1.087 RESID 118 (N): CA 55.781 55.781 56.713 -0.932 RESID 118 (N): CB 37.485 37.485 38.532 -1.047 RESID 118 (N): H 8.847 8.847 8.495 0.352 RESID 119 (E): N 120.684 120.684 120.268 0.416 RESID 119 (E): HA 3.965 3.965 4.031 -0.066 RESID 119 (E): C 178.564 178.564 178.706 -0.142 RESID 119 (E): CA 59.114 59.114 58.952 0.162 RESID 119 (E): CB 28.518 28.518 28.883 -0.365 RESID 119 (E): H 8.081 8.081 8.402 -0.321 RESID 120 (I): N 118.037 118.037 118.099 -0.062 RESID 120 (I): HA 3.572 3.572 3.851 -0.279 RESID 120 (I): C 178.279 178.279 177.940 0.339 RESID 120 (I): CA 63.098 63.098 64.177 -1.079 RESID 120 (I): CB 35.252 35.252 36.403 -1.151 RESID 120 (I): H 7.948 7.948 7.693 0.255 RESID 121 (T): N 113.671 113.671 112.259 1.412 RESID 121 (T): HA 3.804 3.804 4.018 -0.214 RESID 121 (T): C 177.258 177.258 176.476 0.782 RESID 121 (T): CA 66.771 66.771 66.305 0.466 RESID 121 (T): CB 68.293 68.293 68.299 -0.006 RESID 121 (T): H 8.345 8.345 7.630 0.715 RESID 122 (Q): N 121.849 121.849 121.151 0.698 RESID 122 (Q): HA 3.999 3.999 4.078 -0.079 RESID 122 (Q): C 179.014 179.014 178.327 0.687 RESID 122 (Q): CA 58.766 58.766 58.801 -0.035 RESID 122 (Q): CB 28.432 28.432 28.288 0.144 RESID 122 (Q): H 7.589 7.589 7.414 0.175 RESID 123 (L): N 120.855 120.855 120.459 0.396 RESID 123 (L): HA 3.418 3.418 3.746 -0.328 RESID 123 (L): C 178.354 178.354 178.964 -0.610 RESID 123 (L): CA 57.816 57.816 57.780 0.036 RESID 123 (L): CB 40.851 40.851 41.652 -0.801 RESID 123 (L): H 8.081 8.081 7.524 0.557 RESID 124 (V): N 115.864 115.864 118.025 -2.161 RESID 124 (V): HA 3.350 3.350 3.817 -0.467 RESID 124 (V): C 177.453 177.453 178.325 -0.872 RESID 124 (V): CA 67.473 67.473 66.177 1.296 RESID 124 (V): CB 31.606 31.606 31.499 0.107 RESID 124 (V): H 7.574 7.574 7.937 -0.363 RESID 125 (S): N 110.334 110.334 114.720 -4.386 RESID 125 (S): HA 4.054 4.054 4.191 -0.137 RESID 125 (S): C 175.937 175.937 176.207 -0.270 RESID 125 (S): CA 61.763 61.763 61.920 -0.157 RESID 125 (S): CB 62.864 62.864 63.466 -0.602 RESID 125 (S): H 6.950 6.950 7.468 -0.518 RESID 126 (M): N 121.750 121.750 119.500 2.250 RESID 126 (M): HA 3.951 3.951 4.138 -0.187 RESID 126 (M): C 179.254 179.254 177.992 1.262 RESID 126 (M): CA 59.246 59.246 58.661 0.585 RESID 126 (M): CB 33.265 33.265 32.263 1.002 RESID 126 (M): H 8.113 8.113 8.056 0.057 RESID 127 (F): N 118.909 118.909 117.588 1.321 RESID 127 (F): HA 4.643 4.643 4.377 0.266 RESID 127 (F): C 178.128 178.128 177.017 1.111 RESID 127 (F): CA 56.759 56.759 59.252 -2.493 RESID 127 (F): CB 37.061 37.061 37.472 -0.411 RESID 127 (F): H 8.791 8.791 7.612 1.179 RESID 128 (A): N 122.620 122.620 121.975 0.645 RESID 128 (A): HA 4.176 4.176 4.222 -0.046 RESID 128 (A): C 178.789 178.789 178.681 0.108 RESID 128 (A): CA 54.665 54.665 54.521 0.144 RESID 128 (A): CB 19.165 19.165 18.556 0.609 RESID 128 (A): H 8.235 8.235 7.412 0.823 RESID 129 (Q): N 116.507 116.507 116.716 -0.209 RESID 129 (Q): HA 4.225 4.225 4.251 -0.026 RESID 129 (Q): C 177.258 177.258 177.968 -0.710 RESID 129 (Q): CA 57.018 57.018 57.428 -0.410 RESID 129 (Q): CB 29.125 29.125 28.724 0.401 RESID 129 (Q): H 7.715 7.715 7.697 0.018 RESID 130 (A): N 122.020 122.020 121.418 0.602 RESID 130 (A): HA 4.220 4.220 4.214 0.006 RESID 130 (A): C 178.564 178.564 178.813 -0.249 RESID 130 (A): CA 53.806 53.806 53.306 0.500 RESID 130 (A): CB 18.960 18.960 19.084 -0.124 RESID 130 (A): H 7.775 7.775 7.361 0.414 RESID 131 (G): N 106.006 106.006 106.218 -0.212 RESID 131 (G): C 173.970 173.970 175.365 -1.395 RESID 131 (G): CA 46.113 46.113 46.385 -0.272 RESID 131 (G): H 8.110 8.110 8.249 -0.139 RESID 132 (M): N 118.637 118.637 116.177 2.460 RESID 132 (M): HA 4.401 4.401 4.435 -0.034 RESID 132 (M): C 175.952 175.952 176.069 -0.117 RESID 132 (M): CA 56.375 56.375 55.678 0.697 RESID 132 (M): CB 32.939 32.939 30.878 2.061 RESID 132 (M): H 7.945 7.945 8.271 -0.326 RESID 133 (N): N 117.955 117.955 117.054 0.901 RESID 133 (N): HA 4.771 4.771 4.567 0.204 RESID 133 (N): C 174.646 174.646 175.684 -1.038 RESID 133 (N): CA 53.488 53.488 53.906 -0.418 RESID 133 (N): CB 39.376 39.376 38.426 0.950 RESID 133 (N): H 8.283 8.283 7.978 0.305 RESID 134 (D): N 120.891 120.891 121.668 -0.777 RESID 134 (D): HA 4.619 4.619 4.541 0.078 RESID 134 (D): C 176.162 176.162 176.901 -0.739 RESID 134 (D): CA 54.401 54.401 55.495 -1.094 RESID 134 (D): CB 41.173 41.173 41.521 -0.348 RESID 134 (D): H 8.192 8.192 7.469 0.723 RESID 135 (V): N 119.737 119.737 115.432 4.305 RESID 135 (V): HA 4.180 4.180 3.647 0.533 RESID 135 (V): C 176.162 176.162 175.421 0.741 RESID 135 (V): CA 62.146 62.146 63.687 -1.540 RESID 135 (V): CB 32.730 32.730 29.846 2.884 RESID 135 (V): H 8.056 8.056 8.315 -0.259 RESID 136 (S): N 119.689 119.689 109.452 10.237 RESID 136 (S): HA 4.427 4.427 4.057 0.370 RESID 136 (S): C 173.325 173.325 173.886 -0.561 RESID 136 (S): CA 58.351 58.351 59.394 -1.043 RESID 136 (S): CB 64.031 64.031 61.512 2.519 RESID 136 (S): H 8.355 8.355 8.832 -0.477 N HA C CA CB H RESID 4 (N): -1.052 -0.062 ----- 0.554 0.010 0.338 RESID 5 (S): -2.765 -0.047 ----- -0.708 -0.089 -0.252 RESID 6 (H): -4.745 0.211 ----- -0.891 -1.237 -0.111 RESID 7 (T): -0.661 0.088 0.378 -1.195 1.056 -0.192 RESID 8 (T): -4.705 0.137 0.020 -0.214 -6.937 0.363 RESID 9 (P): ----- -0.379 ----- -0.985 -0.386 ----- RESID 10 (W): -1.953 -0.447 0.010 0.671 -1.129 -0.473 RESID 11 (T): -3.556 -0.358 -0.490 1.038 0.858 -0.005 RESID 12 (N): -5.732 -0.580 -0.546 1.485 -1.596 -0.583 RESID 13 (P): ----- -0.198 ----- -0.281 0.005 ----- RESID 14 (G): 1.776 ----- -0.545 0.113 ----- -0.401 RESID 15 (L): 0.011 -0.047 -0.288 0.922 0.652 0.614 RESID 16 (A): 0.728 0.047 0.129 1.131 0.365 -0.557 RESID 17 (E): 1.030 -0.200 -0.359 0.942 -1.062 0.045 RESID 18 (N): -1.978 -0.025 1.088 0.859 -0.216 0.245 RESID 19 (F): 2.839 -0.278 0.046 0.834 0.675 0.433 RESID 20 (M): 1.207 -0.682 1.051 1.602 1.032 -0.118 RESID 21 (N): -3.746 0.057 0.218 -0.509 0.010 -0.045 RESID 22 (S): 1.911 -0.282 1.776 0.660 -0.294 0.281 RESID 23 (F): -1.002 -0.358 -1.455 1.252 -0.747 1.176 RESID 24 (M): 0.673 0.400 1.053 -0.105 0.817 -0.755 RESID 25 (Q): 1.251 -0.054 1.230 0.064 -0.252 0.296 RESID 26 (G): 0.904 ----- 0.126 0.946 ----- 0.458 RESID 27 (L): -0.661 -0.356 0.583 1.135 0.136 0.282 RESID 28 (S): -4.216 -0.160 -0.813 0.851 0.136 -0.451 RESID 29 (S): -1.390 0.073 0.152 -0.398 0.565 -0.065 RESID 30 (M): 0.553 -0.019 -1.306 1.978 -0.435 0.226 RESID 31 (P): ----- 0.166 ----- -0.674 0.994 ----- RESID 32 (G): -2.784 ----- -1.151 -0.271 ----- -0.311 RESID 33 (F): -0.664 -0.006 0.547 -0.116 -0.475 0.608 RESID 34 (T): 0.695 -0.190 0.142 0.153 -0.719 0.365 RESID 35 (A): -0.807 -0.090 0.794 0.110 -0.285 0.187 RESID 36 (S): -1.060 0.156 -0.126 -0.127 -0.359 -0.066 RESID 37 (Q): 1.877 -0.086 1.051 0.403 -1.002 0.008 RESID 38 (L): -2.629 -0.049 0.722 -0.010 0.446 -0.030 RESID 39 (D): 1.197 0.134 1.365 -0.775 0.959 -0.055 RESID 40 (D): 4.615 -0.179 1.086 1.854 -1.621 0.807 RESID 41 (M): 1.809 -0.678 -0.811 1.579 1.989 0.043 RESID 42 (S): -0.605 -0.170 1.264 0.059 0.619 0.504 RESID 43 (T): -0.802 -0.163 0.529 -0.070 0.819 1.162 RESID 44 (I): 0.389 0.003 1.011 -1.176 -1.237 -0.100 RESID 45 (A): 1.146 0.033 0.033 0.947 0.126 0.494 RESID 46 (Q): -0.790 0.040 0.619 0.654 0.116 0.434 RESID 47 (S): -1.206 0.004 0.662 1.053 0.070 -0.158 RESID 48 (M): 1.460 0.019 -1.088 0.279 -0.307 0.024 RESID 49 (V): 5.153 -0.151 0.152 1.394 0.593 0.665 RESID 50 (Q): -1.729 0.006 0.721 -0.275 -0.891 -0.210 RESID 51 (S): 1.186 -0.391 -0.327 0.504 0.195 0.084 RESID 52 (I): -0.998 -0.224 0.638 0.952 -0.006 -0.235 RESID 53 (Q): -0.036 -0.060 0.216 -0.048 -0.490 0.300 RESID 54 (S): -2.023 0.097 0.216 -1.221 -0.009 0.057 RESID 55 (L): -0.371 -0.047 0.925 0.241 1.187 -0.318 RESID 56 (A): 0.031 -0.018 1.035 0.448 -0.349 0.635 RESID 57 (A): 3.008 0.041 -0.179 0.763 -0.575 0.352 RESID 58 (Q): -2.526 0.055 0.225 -0.094 1.609 -0.362 RESID 59 (G): 2.096 ----- 0.014 1.143 ----- 0.312 RESID 60 (R): -1.624 0.060 -0.209 1.488 2.060 -0.393 RESID 61 (T): -7.811 -0.229 -0.394 -0.419 0.246 -0.029 RESID 62 (S): -6.388 0.101 -0.124 0.015 -1.143 -1.157 RESID 63 (P): ----- -0.007 ----- 0.618 0.009 ----- RESID 64 (N): -1.066 -0.026 ----- 0.098 0.556 -0.230 RESID 65 (K): -1.075 -0.296 0.007 2.360 1.160 0.225 RESID 66 (L): -0.648 -0.094 0.038 0.923 -0.178 0.503 RESID 67 (Q): 6.025 -0.442 1.332 1.663 -0.645 1.177 RESID 68 (A): 1.258 -0.318 0.803 1.050 -0.204 -0.370 RESID 69 (L): 3.620 -0.350 2.016 2.779 0.605 0.712 RESID 70 (N): 0.725 -0.286 0.705 1.930 -0.444 0.606 RESID 71 (M): 0.572 0.353 0.258 -0.131 -1.517 -0.161 RESID 72 (A): 2.753 0.130 -0.344 -0.087 0.778 0.870 RESID 73 (F): -0.771 -0.529 -0.016 1.182 0.156 0.850 RESID 74 (A): 1.240 -0.603 0.178 0.846 0.402 0.676 RESID 75 (S): -1.074 -0.490 ----- 1.011 -0.694 0.613 RESID 76 (S): 0.127 -0.717 ----- 2.095 0.385 0.379 RESID 77 (M): 0.576 -0.133 0.444 1.115 1.690 -0.365 RESID 78 (A): -2.614 -0.337 -0.872 -0.238 0.577 0.108 RESID 79 (E): 0.115 0.065 0.973 1.090 0.639 0.854 RESID 80 (I): 2.381 -0.240 1.782 1.007 -0.739 0.678 RESID 81 (A): -2.478 0.076 -1.791 0.241 0.561 0.318 RESID 82 (A): -2.674 -0.113 -0.477 0.381 2.232 -0.111 RESID 83 (S): -4.686 -0.028 -0.197 0.127 1.195 0.122 RESID 84 (E): -0.200 0.098 0.654 0.224 -1.952 0.051 RESID 85 (E): 2.695 0.084 0.090 0.528 0.061 0.304 RESID 86 (G): 3.310 ----- 0.568 -0.130 ----- 0.346 RESID 87 (G): -2.025 ----- -0.024 -0.669 ----- -0.555 RESID 88 (G): 1.653 ----- -0.129 1.263 ----- 0.863 RESID 89 (S): -4.036 0.070 -0.828 -0.164 -1.654 0.716 RESID 90 (L): -0.859 -0.050 1.301 -0.047 -0.352 0.352 RESID 91 (S): 2.181 -0.114 0.801 -0.075 0.584 0.228 RESID 92 (T): 3.698 -0.191 -0.626 0.223 -0.132 -0.144 RESID 93 (K): -2.325 -0.277 ----- 1.393 2.225 0.141 RESID 94 (T): -2.444 -0.415 0.134 1.347 0.154 0.461 RESID 95 (S): 0.236 -0.000 0.713 0.002 -0.411 -0.277 RESID 96 (S): 2.669 -0.299 ----- 0.451 -1.212 0.563 RESID 97 (I): -1.959 -0.110 -0.095 0.508 -0.215 0.447 RESID 98 (A): -0.043 -0.020 0.903 0.772 0.075 0.313 RESID 99 (S): 0.020 0.188 0.458 -0.905 0.234 0.380 RESID 100 (A): 0.824 0.084 ----- 0.548 0.293 0.734 RESID 101 (M): 0.492 0.268 ----- -0.772 0.227 0.200 RESID 102 (S): 1.970 0.021 ----- 0.785 -0.298 0.323 RESID 103 (N): -1.017 -0.086 ----- 0.704 -0.303 0.418 RESID 104 (A): 0.511 0.225 1.686 0.713 0.278 0.187 RESID 105 (F): 1.786 -0.294 1.029 2.648 0.606 0.722 RESID 106 (L): 3.962 -0.254 -0.273 1.511 0.284 0.817 RESID 107 (Q): -2.857 -0.163 -1.010 -0.331 0.604 0.551 RESID 108 (T): -3.933 0.159 -0.310 -0.972 0.860 -0.531 RESID 109 (T): -2.004 0.084 -0.007 -0.749 0.381 0.889 RESID 110 (G): 0.310 ----- -0.377 0.589 ----- -0.269 RESID 111 (V): -0.473 -0.262 0.653 -0.155 0.266 0.162 RESID 112 (V): 1.075 -0.887 0.954 4.014 -2.193 0.432 RESID 113 (N): ----- -0.152 ----- -0.758 -1.252 ----- RESID 114 (Q): -1.401 -0.412 -0.965 -0.960 -0.562 -0.251 RESID 115 (P): ----- 0.111 ----- 0.353 -0.127 ----- RESID 116 (F): -0.769 0.140 -0.890 -0.602 0.384 -1.083 RESID 117 (I): 0.691 -0.239 0.402 0.715 -0.146 -0.037 RESID 118 (N): 0.344 -0.098 -1.087 -0.932 -1.047 0.352 RESID 119 (E): 0.416 -0.066 -0.142 0.162 -0.365 -0.321 RESID 120 (I): -0.062 -0.279 0.339 -1.079 -1.151 0.255 RESID 121 (T): 1.412 -0.214 0.782 0.466 -0.006 0.715 RESID 122 (Q): 0.698 -0.079 0.687 -0.035 0.144 0.175 RESID 123 (L): 0.396 -0.328 -0.610 0.036 -0.801 0.557 RESID 124 (V): -2.161 -0.467 -0.872 1.296 0.107 -0.363 RESID 125 (S): -4.386 -0.137 -0.270 -0.157 -0.602 -0.518 RESID 126 (M): 2.250 -0.187 1.262 0.585 1.002 0.057 RESID 127 (F): 1.321 0.266 1.111 -2.493 -0.411 1.179 RESID 128 (A): 0.645 -0.046 0.108 0.144 0.609 0.823 RESID 129 (Q): -0.209 -0.026 -0.710 -0.410 0.401 0.018 RESID 130 (A): 0.602 0.006 -0.249 0.500 -0.124 0.414 RESID 131 (G): -0.212 ----- -1.395 -0.272 ----- -0.139 RESID 132 (M): 2.460 -0.034 -0.117 0.697 2.061 -0.326 RESID 133 (N): 0.901 0.204 -1.038 -0.418 0.950 0.305 RESID 134 (D): -0.777 0.078 -0.739 -1.094 -0.348 0.723 RESID 135 (V): 4.305 0.533 0.741 -1.540 2.884 -0.259 RESID 136 (S): 10.237 0.370 -0.561 -1.043 2.519 -0.477 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 128 Average Difference: 0.085 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 144 Average Difference: 0.082 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.788 ppm Count: 115 Average Difference: -0.161 +/- 0.775 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 134 Average Difference: -0.354 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 124 Average Difference: -0.029 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 128 Average Difference: -0.177 +/- 0.458 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 113.142 -2.146 RESID 3 (G): CA 45.476 45.476 44.686 0.790 RESID 3 (G): H 8.591 8.591 8.751 -0.160 RESID 4 (N): N 118.637 118.637 124.738 -6.101 RESID 4 (N): HA 4.728 4.728 4.960 -0.232 RESID 4 (N): CA 53.170 53.170 52.804 0.366 RESID 4 (N): CB 39.064 39.064 39.558 -0.494 RESID 4 (N): H 8.318 8.318 8.260 0.058 RESID 5 (S): N 116.285 116.285 119.240 -2.955 RESID 5 (S): HA 4.352 4.352 4.699 -0.347 RESID 5 (S): CA 58.593 58.593 58.273 0.320 RESID 5 (S): CB 63.633 63.633 62.992 0.641 RESID 5 (S): H 8.280 8.280 8.668 -0.388 RESID 6 (H): N 119.777 119.777 124.619 -4.842 RESID 6 (H): HA 4.738 4.738 4.729 0.009 RESID 6 (H): CA 55.344 55.344 55.303 0.041 RESID 6 (H): CB 29.328 29.328 32.972 -3.644 RESID 6 (H): H 8.460 8.460 8.298 0.162 RESID 7 (T): N 115.111 115.111 117.833 -2.722 RESID 7 (T): HA 4.217 4.217 4.213 0.004 RESID 7 (T): C 173.970 173.970 173.873 0.097 RESID 7 (T): CA 62.118 62.118 62.804 -0.686 RESID 7 (T): CB 69.871 69.871 69.002 0.869 RESID 7 (T): H 8.202 8.202 8.490 -0.288 RESID 8 (T): N 113.695 113.695 116.428 -2.733 RESID 8 (T): HA 4.439 4.439 4.437 0.002 RESID 8 (T): C 172.664 172.664 173.325 -0.661 RESID 8 (T): CA 58.847 58.847 58.533 0.314 RESID 8 (T): CB 62.183 62.183 69.485 -7.302 RESID 8 (T): H 8.113 8.113 7.579 0.534 RESID 9 (P): HA 3.965 3.965 4.294 -0.329 RESID 9 (P): CA 63.436 63.436 64.170 -0.734 RESID 9 (P): CB 31.171 31.171 31.324 -0.153 RESID 10 (W): N 108.872 108.872 111.406 -2.534 RESID 10 (W): HA 4.589 4.589 4.956 -0.367 RESID 10 (W): C 175.817 175.817 175.770 0.047 RESID 10 (W): CA 55.172 55.172 54.757 0.415 RESID 10 (W): CB 26.975 26.975 28.281 -1.306 RESID 10 (W): H 6.511 6.511 6.993 -0.482 RESID 11 (T): N 113.736 113.736 116.801 -3.065 RESID 11 (T): HA 3.899 3.899 4.166 -0.267 RESID 11 (T): C 173.970 173.970 174.101 -0.131 RESID 11 (T): CA 65.731 65.731 64.609 1.122 RESID 11 (T): CB 69.609 69.609 68.750 0.859 RESID 11 (T): H 7.310 7.310 7.570 -0.260 RESID 12 (N): N 112.814 112.814 114.481 -1.667 RESID 12 (N): HA 4.672 4.672 4.941 -0.269 RESID 12 (N): C 172.889 172.889 172.600 0.289 RESID 12 (N): CA 52.128 52.128 51.685 0.443 RESID 12 (N): CB 38.699 38.699 38.114 0.585 RESID 12 (N): H 7.234 7.234 7.371 -0.137 RESID 13 (P): HA 4.082 4.082 4.504 -0.422 RESID 13 (P): CA 65.642 65.642 63.996 1.646 RESID 13 (P): CB 32.053 32.053 31.714 0.339 RESID 14 (G): N 107.424 107.424 105.167 2.257 RESID 14 (G): C 175.952 175.952 174.729 1.223 RESID 14 (G): CA 47.190 47.190 45.120 2.070 RESID 14 (G): H 8.288 8.288 8.073 0.215 RESID 15 (L): N 122.906 122.906 119.254 3.652 RESID 15 (L): HA 4.030 4.030 4.598 -0.568 RESID 15 (L): C 178.564 178.564 177.171 1.393 RESID 15 (L): CA 57.876 57.876 54.673 3.203 RESID 15 (L): CB 42.316 42.316 44.192 -1.876 RESID 15 (L): H 7.956 7.956 7.546 0.410 RESID 16 (A): N 122.949 122.949 122.924 0.025 RESID 16 (A): HA 4.105 4.105 4.290 -0.185 RESID 16 (A): C 179.104 179.104 179.078 0.026 RESID 16 (A): CA 55.980 55.980 55.380 0.600 RESID 16 (A): CB 19.135 19.135 18.901 0.234 RESID 16 (A): H 7.598 7.598 7.625 -0.027 RESID 17 (E): N 116.632 116.632 116.188 0.444 RESID 17 (E): HA 3.820 3.820 4.120 -0.300 RESID 17 (E): C 177.993 177.993 178.374 -0.381 RESID 17 (E): CA 59.049 59.049 58.640 0.409 RESID 17 (E): CB 28.721 28.721 28.436 0.285 RESID 17 (E): H 8.097 8.097 8.462 -0.365 RESID 18 (N): N 117.645 117.645 119.899 -2.254 RESID 18 (N): HA 4.427 4.427 4.390 0.037 RESID 18 (N): C 178.347 178.347 177.484 0.863 RESID 18 (N): CA 56.094 56.094 56.313 -0.219 RESID 18 (N): CB 38.124 38.124 38.102 0.022 RESID 18 (N): H 8.196 8.196 7.882 0.314 RESID 19 (F): N 123.188 123.188 121.609 1.579 RESID 19 (F): HA 3.951 3.951 4.148 -0.197 RESID 19 (F): C 176.837 176.837 177.366 -0.529 RESID 19 (F): CA 61.897 61.897 62.224 -0.327 RESID 19 (F): CB 39.729 39.729 38.936 0.793 RESID 19 (F): H 8.868 8.868 8.241 0.627 RESID 20 (M): N 118.140 118.140 116.909 1.231 RESID 20 (M): HA 3.303 3.303 3.620 -0.317 RESID 20 (M): C 178.924 178.924 178.171 0.753 RESID 20 (M): CA 60.043 60.043 59.311 0.732 RESID 20 (M): CB 33.527 33.527 31.645 1.883 RESID 20 (M): H 7.644 7.644 7.426 0.218 RESID 21 (N): N 116.213 116.213 119.010 -2.797 RESID 21 (N): HA 4.453 4.453 4.415 0.038 RESID 21 (N): C 178.249 178.249 177.983 0.266 RESID 21 (N): CA 55.949 55.949 56.638 -0.689 RESID 21 (N): CB 38.097 38.097 38.379 -0.282 RESID 21 (N): H 8.169 8.169 8.127 0.042 RESID 22 (S): N 117.086 117.086 116.394 0.692 RESID 22 (S): HA 4.152 4.152 4.169 -0.017 RESID 22 (S): C 178.143 178.143 176.056 2.087 RESID 22 (S): CA 62.154 62.154 61.903 0.251 RESID 22 (S): CB 62.709 62.709 62.996 -0.287 RESID 22 (S): H 8.650 8.650 8.454 0.196 RESID 23 (F): N 124.044 124.044 124.749 -0.705 RESID 23 (F): HA 3.868 3.868 4.187 -0.319 RESID 23 (F): C 175.652 175.652 176.910 -1.258 RESID 23 (F): CA 62.118 62.118 60.956 1.162 RESID 23 (F): CB 38.250 38.250 39.138 -0.888 RESID 23 (F): H 8.394 8.394 8.046 0.348 RESID 24 (M): N 117.794 117.794 117.140 0.654 RESID 24 (M): HA 4.177 4.177 3.828 0.349 RESID 24 (M): C 179.797 179.797 178.622 1.175 RESID 24 (M): CA 56.498 56.498 57.151 -0.653 RESID 24 (M): CB 31.903 31.903 31.172 0.731 RESID 24 (M): H 7.781 7.781 8.098 -0.317 RESID 25 (Q): N 119.477 119.477 117.911 1.566 RESID 25 (Q): HA 3.964 3.964 4.018 -0.054 RESID 25 (Q): C 179.870 179.870 178.120 1.750 RESID 25 (Q): CA 58.748 58.748 58.280 0.468 RESID 25 (Q): CB 28.384 28.384 28.147 0.237 RESID 25 (Q): H 8.233 8.233 7.754 0.479 RESID 26 (G): N 107.052 107.052 105.910 1.142 RESID 26 (G): C 176.387 176.387 176.292 0.095 RESID 26 (G): CA 46.673 46.673 45.879 0.794 RESID 26 (G): H 7.936 7.936 7.931 0.005 RESID 27 (L): N 122.471 122.471 122.636 -0.165 RESID 27 (L): HA 3.718 3.718 3.866 -0.148 RESID 27 (L): C 178.564 178.564 178.436 0.128 RESID 27 (L): CA 57.193 57.193 56.020 1.173 RESID 27 (L): CB 41.693 41.693 41.374 0.319 RESID 27 (L): H 8.157 8.157 8.223 -0.066 RESID 28 (S): N 109.215 109.215 114.197 -4.982 RESID 28 (S): HA 4.064 4.064 4.259 -0.195 RESID 28 (S): C 174.421 174.421 175.075 -0.654 RESID 28 (S): CA 61.444 61.444 60.267 1.177 RESID 28 (S): CB 63.210 63.210 62.964 0.246 RESID 28 (S): H 7.469 7.469 8.090 -0.621 RESID 29 (S): N 114.308 114.308 115.130 -0.822 RESID 29 (S): HA 4.667 4.667 4.586 0.081 RESID 29 (S): C 173.970 173.970 173.163 0.807 RESID 29 (S): CA 57.914 57.914 57.816 0.098 RESID 29 (S): CB 64.359 64.359 63.570 0.789 RESID 29 (S): H 7.383 7.383 7.461 -0.078 RESID 30 (M): N 122.604 122.604 122.229 0.375 RESID 30 (M): HA 4.882 4.882 4.920 -0.038 RESID 30 (M): C 174.195 174.195 174.447 -0.252 RESID 30 (M): CA 53.753 53.753 52.074 1.679 RESID 30 (M): CB 32.013 32.013 32.145 -0.133 RESID 30 (M): H 7.804 7.804 7.442 0.362 RESID 31 (P): HA 4.666 4.666 4.680 -0.014 RESID 31 (P): CA 63.697 63.697 62.896 0.801 RESID 31 (P): CB 32.953 32.953 33.047 -0.095 RESID 32 (G): N 104.648 104.648 108.029 -3.381 RESID 32 (G): C 172.454 172.454 174.718 -2.264 RESID 32 (G): CA 45.421 45.421 45.233 0.188 RESID 32 (G): H 8.363 8.363 8.790 -0.427 RESID 33 (F): N 116.917 116.917 123.566 -6.649 RESID 33 (F): HA 5.287 5.287 4.616 0.671 RESID 33 (F): C 176.387 176.387 175.895 0.492 RESID 33 (F): CA 56.902 56.902 58.716 -1.814 RESID 33 (F): CB 42.290 42.290 39.693 2.597 RESID 33 (F): H 8.118 8.118 7.657 0.461 RESID 34 (T): N 113.457 113.457 115.755 -2.298 RESID 34 (T): HA 4.494 4.494 4.480 0.014 RESID 34 (T): C 175.066 175.066 175.435 -0.369 RESID 34 (T): CA 59.946 59.946 60.335 -0.389 RESID 34 (T): CB 70.967 70.967 70.017 0.950 RESID 34 (T): H 8.727 8.727 7.807 0.920 RESID 35 (A): N 122.737 122.737 123.334 -0.597 RESID 35 (A): HA 4.085 4.085 4.118 -0.033 RESID 35 (A): C 180.755 180.755 178.778 1.977 RESID 35 (A): CA 55.523 55.523 55.218 0.305 RESID 35 (A): CB 18.070 18.070 18.061 0.009 RESID 35 (A): H 8.913 8.913 8.613 0.300 RESID 36 (S): N 113.331 113.331 112.171 1.160 RESID 36 (S): HA 4.244 4.244 4.904 -0.660 RESID 36 (S): C 177.033 177.033 174.814 2.219 RESID 36 (S): CA 61.453 61.453 58.852 2.601 RESID 36 (S): CB 62.529 62.529 62.247 0.282 RESID 36 (S): H 8.347 8.347 8.425 -0.078 RESID 37 (Q): N 122.548 122.548 119.341 3.207 RESID 37 (Q): HA 4.059 4.059 4.552 -0.493 RESID 37 (Q): C 179.149 179.149 176.346 2.803 RESID 37 (Q): CA 58.967 58.967 56.625 2.342 RESID 37 (Q): CB 28.021 28.021 29.664 -1.643 RESID 37 (Q): H 7.500 7.500 7.801 -0.301 RESID 38 (L): N 117.948 117.948 118.146 -0.198 RESID 38 (L): HA 3.892 3.892 4.627 -0.735 RESID 38 (L): C 179.675 179.675 177.920 1.755 RESID 38 (L): CA 57.959 57.959 55.984 1.975 RESID 38 (L): CB 41.493 41.493 43.496 -2.003 RESID 38 (L): H 8.217 8.217 7.521 0.696 RESID 39 (D): N 120.923 120.923 118.883 2.040 RESID 39 (D): HA 4.411 4.411 4.413 -0.002 RESID 39 (D): C 179.224 179.224 176.672 2.552 RESID 39 (D): CA 57.606 57.606 56.955 0.651 RESID 39 (D): CB 41.828 41.828 40.778 1.050 RESID 39 (D): H 8.192 8.192 7.929 0.263 RESID 40 (D): N 123.608 123.608 116.750 6.858 RESID 40 (D): HA 4.217 4.217 4.447 -0.230 RESID 40 (D): C 179.600 179.600 177.868 1.732 RESID 40 (D): CA 58.640 58.640 56.121 2.519 RESID 40 (D): CB 39.312 39.312 40.566 -1.254 RESID 40 (D): H 8.366 8.366 8.535 -0.169 RESID 41 (M): N 118.772 118.772 115.547 3.225 RESID 41 (M): HA 3.638 3.638 4.368 -0.730 RESID 41 (M): C 177.693 177.693 178.010 -0.317 RESID 41 (M): CA 60.513 60.513 58.049 2.464 RESID 41 (M): CB 34.320 34.320 32.295 2.025 RESID 41 (M): H 8.423 8.423 7.766 0.657 RESID 42 (S): N 115.040 115.040 115.606 -0.566 RESID 42 (S): HA 4.168 4.168 4.228 -0.060 RESID 42 (S): C 177.483 177.483 176.490 0.993 RESID 42 (S): CA 61.923 61.923 61.778 0.145 RESID 42 (S): CB 63.084 63.084 62.610 0.474 RESID 42 (S): H 8.901 8.901 8.280 0.621 RESID 43 (T): N 118.747 118.747 118.260 0.487 RESID 43 (T): HA 3.914 3.914 4.085 -0.171 RESID 43 (T): C 177.258 177.258 176.726 0.532 RESID 43 (T): CA 67.017 67.017 66.355 0.662 RESID 43 (T): CB 69.500 69.500 68.596 0.904 RESID 43 (T): H 8.479 8.479 7.508 0.971 RESID 44 (I): N 121.898 121.898 121.539 0.359 RESID 44 (I): HA 3.703 3.703 3.863 -0.160 RESID 44 (I): C 178.564 178.564 177.785 0.779 RESID 44 (I): CA 64.064 64.064 64.817 -0.752 RESID 44 (I): CB 36.209 36.209 37.378 -1.169 RESID 44 (I): H 7.807 7.807 7.459 0.348 RESID 45 (A): N 124.002 124.002 122.435 1.567 RESID 45 (A): HA 4.042 4.042 4.174 -0.132 RESID 45 (A): C 179.404 179.404 179.388 0.016 RESID 45 (A): CA 56.541 56.541 55.804 0.737 RESID 45 (A): CB 18.458 18.458 18.305 0.153 RESID 45 (A): H 9.145 9.145 8.614 0.531 RESID 46 (Q): N 115.753 115.753 116.511 -0.758 RESID 46 (Q): HA 4.023 4.023 4.119 -0.096 RESID 46 (Q): C 179.014 179.014 178.461 0.553 RESID 46 (Q): CA 58.953 58.953 58.128 0.825 RESID 46 (Q): CB 28.400 28.400 27.863 0.537 RESID 46 (Q): H 8.459 8.459 8.055 0.404 RESID 47 (S): N 116.041 116.041 118.077 -2.036 RESID 47 (S): HA 4.258 4.258 4.246 0.012 RESID 47 (S): C 177.483 177.483 176.673 0.810 RESID 47 (S): CA 62.328 62.328 61.350 0.978 RESID 47 (S): CB 63.154 63.154 63.093 0.061 RESID 47 (S): H 7.961 7.961 7.657 0.304 RESID 48 (M): N 122.349 122.349 121.019 1.330 RESID 48 (M): HA 4.376 4.376 4.308 0.068 RESID 48 (M): C 177.798 177.798 178.515 -0.717 RESID 48 (M): CA 58.198 58.198 57.684 0.514 RESID 48 (M): CB 32.102 32.102 32.000 0.102 RESID 48 (M): H 8.508 8.508 8.338 0.170 RESID 49 (V): N 122.061 122.061 115.527 6.534 RESID 49 (V): HA 3.442 3.442 3.632 -0.190 RESID 49 (V): C 177.910 177.910 177.868 0.042 RESID 49 (V): CA 67.923 67.923 66.274 1.649 RESID 49 (V): CB 31.759 31.759 31.099 0.661 RESID 49 (V): H 8.541 8.541 7.608 0.933 RESID 50 (Q): N 118.465 118.465 120.046 -1.581 RESID 50 (Q): HA 4.057 4.057 4.081 -0.024 RESID 50 (Q): C 179.449 179.449 178.762 0.687 RESID 50 (Q): CA 59.025 59.025 58.724 0.301 RESID 50 (Q): CB 28.007 28.007 28.461 -0.454 RESID 50 (Q): H 8.165 8.165 7.789 0.376 RESID 51 (S): N 117.659 117.659 117.839 -0.180 RESID 51 (S): HA 3.854 3.854 4.172 -0.318 RESID 51 (S): C 176.374 176.374 176.537 -0.163 RESID 51 (S): CA 62.642 62.642 62.769 -0.127 RESID 51 (S): CB 63.039 63.039 62.763 0.276 RESID 51 (S): H 8.199 8.199 8.073 0.126 RESID 52 (I): N 122.930 122.930 122.321 0.609 RESID 52 (I): HA 3.380 3.380 3.584 -0.204 RESID 52 (I): C 178.684 178.684 177.736 0.948 RESID 52 (I): CA 66.315 66.315 65.282 1.032 RESID 52 (I): CB 37.548 37.548 37.600 -0.052 RESID 52 (I): H 8.068 8.068 7.724 0.344 RESID 53 (Q): N 118.774 118.774 119.512 -0.738 RESID 53 (Q): HA 3.913 3.913 3.855 0.058 RESID 53 (Q): C 179.014 179.014 178.796 0.218 RESID 53 (Q): CA 59.168 59.168 59.704 -0.536 RESID 53 (Q): CB 28.017 28.017 28.534 -0.517 RESID 53 (Q): H 8.459 8.459 8.360 0.099 RESID 54 (S): N 115.452 115.452 116.536 -1.084 RESID 54 (S): HA 4.294 4.294 4.182 0.112 RESID 54 (S): C 176.822 176.822 176.760 0.062 RESID 54 (S): CA 61.276 61.276 62.358 -1.082 RESID 54 (S): CB 62.873 62.873 62.923 -0.050 RESID 54 (S): H 8.330 8.330 8.224 0.106 RESID 55 (L): N 121.066 121.066 121.447 -0.381 RESID 55 (L): HA 3.981 3.981 4.049 -0.068 RESID 55 (L): C 179.434 179.434 178.773 0.661 RESID 55 (L): CA 57.976 57.976 57.693 0.283 RESID 55 (L): CB 42.606 42.606 41.541 1.065 RESID 55 (L): H 8.211 8.211 7.982 0.229 RESID 56 (A): N 122.497 122.497 122.322 0.175 RESID 56 (A): HA 4.149 4.149 4.116 0.033 RESID 56 (A): C 180.530 180.530 179.559 0.971 RESID 56 (A): CA 55.069 55.069 54.535 0.534 RESID 56 (A): CB 17.962 17.962 18.379 -0.417 RESID 56 (A): H 8.902 8.902 8.548 0.354 RESID 57 (A): N 122.922 122.922 120.142 2.780 RESID 57 (A): HA 4.157 4.157 4.072 0.085 RESID 57 (A): C 179.344 179.344 179.525 -0.181 RESID 57 (A): CA 54.998 54.998 54.331 0.667 RESID 57 (A): CB 18.029 18.029 18.532 -0.503 RESID 57 (A): H 8.140 8.140 8.102 0.038 RESID 58 (Q): N 113.359 113.359 116.343 -2.984 RESID 58 (Q): HA 4.362 4.362 4.313 0.049 RESID 58 (Q): C 176.612 176.612 176.818 -0.206 RESID 58 (Q): CA 55.598 55.598 56.135 -0.537 RESID 58 (Q): CB 31.075 31.075 29.871 1.204 RESID 58 (Q): H 7.415 7.415 7.547 -0.132 RESID 59 (G): N 109.012 109.012 106.840 2.172 RESID 59 (G): C 174.856 174.856 174.708 0.148 RESID 59 (G): CA 46.761 46.761 45.136 1.625 RESID 59 (G): H 7.979 7.979 8.123 -0.144 RESID 60 (R): N 115.906 115.906 116.735 -0.829 RESID 60 (R): HA 4.602 4.602 4.571 0.031 RESID 60 (R): C 175.847 175.847 175.995 -0.148 RESID 60 (R): CA 55.808 55.808 54.074 1.734 RESID 60 (R): CB 32.406 32.406 30.290 2.116 RESID 60 (R): H 8.126 8.126 8.398 -0.272 RESID 61 (T): N 107.985 107.985 113.813 -5.828 RESID 61 (T): HA 4.125 4.125 4.351 -0.226 RESID 61 (T): C 173.654 173.654 174.129 -0.475 RESID 61 (T): CA 62.194 62.194 62.132 0.062 RESID 61 (T): CB 69.512 69.512 69.375 0.137 RESID 61 (T): H 7.663 7.663 7.731 -0.068 RESID 62 (S): N 113.733 113.733 117.798 -4.065 RESID 62 (S): HA 4.973 4.973 4.916 0.057 RESID 62 (S): C 173.207 173.207 173.371 -0.164 RESID 62 (S): CA 56.343 56.343 55.391 0.952 RESID 62 (S): CB 63.992 63.992 65.281 -1.289 RESID 62 (S): H 7.057 7.057 7.884 -0.827 RESID 63 (P): HA 4.702 4.702 4.458 0.244 RESID 63 (P): CA 66.300 66.300 65.761 0.539 RESID 63 (P): CB 32.236 32.236 32.141 0.095 RESID 64 (N): N 114.886 114.886 116.273 -1.387 RESID 64 (N): HA 4.402 4.402 4.510 -0.108 RESID 64 (N): CA 56.251 56.251 55.826 0.425 RESID 64 (N): CB 38.037 38.037 37.520 0.517 RESID 64 (N): H 8.642 8.642 8.718 -0.076 RESID 65 (K): N 119.774 119.774 120.204 -0.430 RESID 65 (K): HA 3.806 3.806 4.184 -0.378 RESID 65 (K): C 178.999 178.999 178.647 0.352 RESID 65 (K): CA 60.878 60.878 58.164 2.714 RESID 65 (K): CB 33.237 33.237 32.185 1.052 RESID 65 (K): H 7.882 7.882 7.910 -0.028 RESID 66 (L): N 117.686 117.686 119.921 -2.235 RESID 66 (L): HA 4.022 4.022 4.028 -0.006 RESID 66 (L): C 178.928 178.928 178.555 0.373 RESID 66 (L): CA 57.917 57.917 57.563 0.353 RESID 66 (L): CB 41.533 41.533 41.985 -0.452 RESID 66 (L): H 8.666 8.666 8.246 0.420 RESID 67 (Q): N 124.469 124.469 119.210 5.259 RESID 67 (Q): HA 3.292 3.292 3.521 -0.229 RESID 67 (Q): C 178.789 178.789 177.758 1.031 RESID 67 (Q): CA 59.891 59.891 58.609 1.282 RESID 67 (Q): CB 28.159 28.159 27.964 0.195 RESID 67 (Q): H 8.997 8.997 7.575 1.422 RESID 68 (A): N 121.986 121.986 122.783 -0.797 RESID 68 (A): HA 3.810 3.810 3.975 -0.165 RESID 68 (A): C 180.320 180.320 179.631 0.689 RESID 68 (A): CA 55.503 55.503 55.135 0.368 RESID 68 (A): CB 18.212 18.212 18.030 0.182 RESID 68 (A): H 7.427 7.427 7.725 -0.298 RESID 69 (L): N 118.881 118.881 117.631 1.250 RESID 69 (L): HA 4.052 4.052 4.030 0.022 RESID 69 (L): C 178.864 178.864 178.942 -0.078 RESID 69 (L): CA 57.747 57.747 57.156 0.591 RESID 69 (L): CB 41.894 41.894 41.334 0.560 RESID 69 (L): H 8.143 8.143 7.603 0.540 RESID 70 (N): N 119.848 119.848 119.338 0.510 RESID 70 (N): HA 4.391 4.391 4.503 -0.112 RESID 70 (N): C 177.483 177.483 177.528 -0.045 RESID 70 (N): CA 57.784 57.784 56.722 1.062 RESID 70 (N): CB 39.472 39.472 38.770 0.702 RESID 70 (N): H 8.456 8.456 7.658 0.798 RESID 71 (M): N 118.843 118.843 118.716 0.127 RESID 71 (M): HA 4.769 4.769 4.364 0.405 RESID 71 (M): C 178.279 178.279 178.632 -0.353 RESID 71 (M): CA 56.415 56.415 57.528 -1.113 RESID 71 (M): CB 29.788 29.788 31.499 -1.711 RESID 71 (M): H 7.757 7.757 8.384 -0.627 RESID 72 (A): N 126.265 126.265 123.005 3.260 RESID 72 (A): HA 4.242 4.242 4.053 0.189 RESID 72 (A): C 179.059 179.059 179.466 -0.407 RESID 72 (A): CA 55.126 55.126 55.213 -0.087 RESID 72 (A): CB 18.923 18.923 17.919 1.004 RESID 72 (A): H 8.559 8.559 8.406 0.153 RESID 73 (F): N 118.887 118.887 119.784 -0.897 RESID 73 (F): HA 4.063 4.063 4.109 -0.046 RESID 73 (F): C 177.258 177.258 176.632 0.626 RESID 73 (F): CA 61.072 61.072 60.647 0.425 RESID 73 (F): CB 39.305 39.305 39.154 0.151 RESID 73 (F): H 8.337 8.337 8.040 0.297 RESID 74 (A): N 122.360 122.360 121.650 0.710 RESID 74 (A): HA 3.231 3.231 3.633 -0.402 RESID 74 (A): C 179.374 179.374 179.639 -0.265 RESID 74 (A): CA 55.816 55.816 54.873 0.943 RESID 74 (A): CB 18.881 18.881 18.221 0.660 RESID 74 (A): H 8.540 8.540 8.375 0.165 RESID 75 (S): N 112.265 112.265 114.439 -2.174 RESID 75 (S): HA 3.858 3.858 4.162 -0.304 RESID 75 (S): CA 62.251 62.251 62.540 -0.289 RESID 75 (S): CB 62.874 62.874 62.948 -0.074 RESID 75 (S): H 8.859 8.859 8.667 0.192 RESID 76 (S): N 118.859 118.859 118.518 0.341 RESID 76 (S): HA 3.964 3.964 4.488 -0.524 RESID 76 (S): CA 63.066 63.066 60.492 2.574 RESID 76 (S): CB 63.377 63.377 62.746 0.631 RESID 76 (S): H 8.065 8.065 7.689 0.376 RESID 77 (M): N 120.030 120.030 120.429 -0.399 RESID 77 (M): HA 4.234 4.234 4.088 0.146 RESID 77 (M): C 178.354 178.354 178.296 0.058 RESID 77 (M): CA 57.167 57.167 56.941 0.225 RESID 77 (M): CB 32.728 32.728 31.137 1.591 RESID 77 (M): H 7.397 7.397 7.838 -0.441 RESID 78 (A): N 119.880 119.880 122.122 -2.242 RESID 78 (A): HA 3.903 3.903 4.065 -0.162 RESID 78 (A): C 178.354 178.354 178.936 -0.582 RESID 78 (A): CA 55.140 55.140 55.173 -0.033 RESID 78 (A): CB 19.101 19.101 18.175 0.926 RESID 78 (A): H 7.908 7.908 7.998 -0.090 RESID 79 (E): N 117.907 117.907 120.197 -2.290 RESID 79 (E): HA 3.939 3.939 3.482 0.457 RESID 79 (E): C 178.894 178.894 179.354 -0.460 RESID 79 (E): CA 59.700 59.700 59.166 0.534 RESID 79 (E): CB 29.647 29.647 29.190 0.457 RESID 79 (E): H 8.576 8.576 7.956 0.620 RESID 80 (I): N 121.918 121.918 120.659 1.259 RESID 80 (I): HA 3.602 3.602 3.510 0.092 RESID 80 (I): C 179.014 179.014 177.943 1.071 RESID 80 (I): CA 65.131 65.131 65.060 0.071 RESID 80 (I): CB 37.625 37.625 37.750 -0.125 RESID 80 (I): H 8.065 8.065 8.307 -0.242 RESID 81 (A): N 120.266 120.266 121.234 -0.968 RESID 81 (A): HA 4.148 4.148 4.314 -0.166 RESID 81 (A): C 177.258 177.258 179.504 -2.246 RESID 81 (A): CA 55.140 55.140 54.573 0.567 RESID 81 (A): CB 19.155 19.155 18.586 0.569 RESID 81 (A): H 8.169 8.169 7.625 0.544 RESID 82 (A): N 114.813 114.813 119.961 -5.148 RESID 82 (A): HA 4.051 4.051 4.034 0.017 RESID 82 (A): C 177.693 177.693 179.698 -2.005 RESID 82 (A): CA 53.767 53.767 54.517 -0.750 RESID 82 (A): CB 20.999 20.999 18.731 2.268 RESID 82 (A): H 8.019 8.019 8.318 -0.299 RESID 83 (S): N 110.140 110.140 115.358 -5.218 RESID 83 (S): HA 4.415 4.415 4.284 0.131 RESID 83 (S): C 174.856 174.856 175.197 -0.341 RESID 83 (S): CA 59.772 59.772 61.291 -1.520 RESID 83 (S): CB 64.952 64.952 63.757 1.196 RESID 83 (S): H 7.823 7.823 8.295 -0.472 RESID 84 (E): N 120.696 120.696 121.762 -1.066 RESID 84 (E): HA 4.501 4.501 4.381 0.120 RESID 84 (E): C 176.597 176.597 174.851 1.746 RESID 84 (E): CA 56.596 56.596 55.681 0.915 RESID 84 (E): CB 28.537 28.537 30.143 -1.607 RESID 84 (E): H 7.666 7.666 7.710 -0.044 RESID 85 (E): N 124.951 124.951 125.182 -0.231 RESID 85 (E): HA 4.262 4.262 4.317 -0.055 RESID 85 (E): C 177.258 177.258 176.474 0.784 RESID 85 (E): CA 56.845 56.845 56.134 0.711 RESID 85 (E): CB 30.803 30.803 30.608 0.195 RESID 85 (E): H 8.735 8.735 7.986 0.749 RESID 86 (G): N 110.356 110.356 110.462 -0.106 RESID 86 (G): C 174.856 174.856 173.983 0.873 RESID 86 (G): CA 44.390 44.390 45.199 -0.809 RESID 86 (G): H 8.609 8.609 8.278 0.331 RESID 87 (G): N 107.569 107.569 109.424 -1.855 RESID 87 (G): C 174.436 174.436 173.378 1.058 RESID 87 (G): CA 44.260 44.260 45.694 -1.434 RESID 87 (G): H 7.931 7.931 8.633 -0.702 RESID 88 (G): N 109.889 109.889 108.659 1.230 RESID 88 (G): C 173.325 173.325 172.932 0.393 RESID 88 (G): CA 45.166 45.166 44.324 0.842 RESID 88 (G): H 8.650 8.650 8.845 -0.195 RESID 89 (S): N 114.731 114.731 120.475 -5.744 RESID 89 (S): HA 4.411 4.411 4.167 0.244 RESID 89 (S): C 175.066 175.066 175.984 -0.918 RESID 89 (S): CA 57.363 57.363 57.770 -0.407 RESID 89 (S): CB 62.483 62.483 64.332 -1.849 RESID 89 (S): H 8.640 8.640 8.341 0.299 RESID 90 (L): N 123.210 123.210 124.008 -0.798 RESID 90 (L): HA 3.975 3.975 4.019 -0.044 RESID 90 (L): C 179.434 179.434 178.597 0.837 RESID 90 (L): CA 58.343 58.343 58.381 -0.038 RESID 90 (L): CB 41.364 41.364 40.420 0.944 RESID 90 (L): H 8.976 8.976 8.803 0.172 RESID 91 (S): N 115.789 115.789 111.537 4.252 RESID 91 (S): HA 4.149 4.149 4.195 -0.046 RESID 91 (S): C 177.325 177.325 176.820 0.505 RESID 91 (S): CA 61.794 61.794 61.536 0.258 RESID 91 (S): CB 62.276 62.276 62.644 -0.368 RESID 91 (S): H 8.612 8.612 8.442 0.170 RESID 92 (T): N 122.677 122.677 119.738 2.939 RESID 92 (T): HA 3.919 3.919 4.051 -0.132 RESID 92 (T): C 176.162 176.162 176.634 -0.472 RESID 92 (T): CA 66.719 66.719 66.534 0.185 RESID 92 (T): CB 68.236 68.236 68.909 -0.673 RESID 92 (T): H 7.871 7.871 7.596 0.275 RESID 93 (K): N 119.820 119.820 120.326 -0.506 RESID 93 (K): HA 3.569 3.569 4.249 -0.680 RESID 93 (K): CA 60.652 60.652 59.659 0.993 RESID 93 (K): CB 33.728 33.728 31.831 1.897 RESID 93 (K): H 8.263 8.263 8.594 -0.331 RESID 94 (T): N 113.759 113.759 116.686 -2.927 RESID 94 (T): HA 3.692 3.692 4.253 -0.561 RESID 94 (T): C 177.033 177.033 176.446 0.587 RESID 94 (T): CA 68.122 68.122 66.734 1.388 RESID 94 (T): CB 68.342 68.342 68.457 -0.115 RESID 94 (T): H 8.448 8.448 7.890 0.558 RESID 95 (S): N 117.547 117.547 117.700 -0.153 RESID 95 (S): HA 4.262 4.262 4.245 0.017 RESID 95 (S): C 177.828 177.828 176.967 0.861 RESID 95 (S): CA 61.758 61.758 61.765 -0.007 RESID 95 (S): CB 62.667 62.667 62.764 -0.097 RESID 95 (S): H 8.173 8.173 8.264 -0.091 RESID 96 (S): N 121.366 121.366 118.061 3.305 RESID 96 (S): HA 4.035 4.035 4.219 -0.184 RESID 96 (S): CA 62.467 62.467 61.890 0.577 RESID 96 (S): CB 61.755 61.755 63.138 -1.383 RESID 96 (S): H 8.830 8.830 8.239 0.591 RESID 97 (I): N 121.943 121.943 122.639 -0.696 RESID 97 (I): HA 3.809 3.809 3.734 0.075 RESID 97 (I): C 177.693 177.693 177.664 0.029 RESID 97 (I): CA 66.042 66.042 65.340 0.702 RESID 97 (I): CB 37.536 37.536 37.861 -0.325 RESID 97 (I): H 8.380 8.380 7.535 0.845 RESID 98 (A): N 122.507 122.507 122.666 -0.159 RESID 98 (A): HA 4.040 4.040 4.023 0.017 RESID 98 (A): C 180.740 180.740 179.677 1.063 RESID 98 (A): CA 56.388 56.388 55.488 0.900 RESID 98 (A): CB 18.154 18.154 18.046 0.108 RESID 98 (A): H 8.624 8.624 8.535 0.089 RESID 99 (S): N 115.850 115.850 114.339 1.511 RESID 99 (S): HA 4.325 4.325 4.187 0.138 RESID 99 (S): C 177.168 177.168 176.490 0.678 RESID 99 (S): CA 61.867 61.867 61.134 0.733 RESID 99 (S): CB 63.200 63.200 62.955 0.245 RESID 99 (S): H 8.667 8.667 8.151 0.516 RESID 100 (A): N 124.410 124.410 124.375 0.035 RESID 100 (A): HA 4.142 4.142 4.015 0.127 RESID 100 (A): CA 55.388 55.388 55.033 0.355 RESID 100 (A): CB 18.627 18.627 18.261 0.366 RESID 100 (A): H 8.744 8.744 7.815 0.929 RESID 101 (M): N 119.346 119.346 118.127 1.219 RESID 101 (M): HA 4.368 4.368 4.317 0.051 RESID 101 (M): CA 59.163 59.163 57.947 1.216 RESID 101 (M): CB 33.233 33.233 31.875 1.358 RESID 101 (M): H 9.152 9.152 8.883 0.269 RESID 102 (S): N 117.124 117.124 115.540 1.584 RESID 102 (S): HA 4.382 4.382 4.386 -0.004 RESID 102 (S): CA 63.424 63.424 62.316 1.108 RESID 102 (S): CB 62.639 62.639 63.021 -0.382 RESID 102 (S): H 8.766 8.766 8.358 0.408 RESID 103 (N): N 118.601 118.601 120.215 -1.614 RESID 103 (N): HA 4.466 4.466 4.486 -0.020 RESID 103 (N): CA 56.639 56.639 56.036 0.603 RESID 103 (N): CB 38.307 38.307 38.533 -0.226 RESID 103 (N): H 8.298 8.298 8.314 -0.016 RESID 104 (A): N 122.821 122.821 120.861 1.960 RESID 104 (A): HA 4.239 4.239 3.922 0.317 RESID 104 (A): C 181.701 181.701 179.137 2.564 RESID 104 (A): CA 55.272 55.272 54.618 0.654 RESID 104 (A): CB 18.174 18.174 17.850 0.324 RESID 104 (A): H 7.969 7.969 7.994 -0.025 RESID 105 (F): N 119.585 119.585 116.991 2.594 RESID 105 (F): HA 4.208 4.208 4.591 -0.383 RESID 105 (F): C 179.224 179.224 178.014 1.210 RESID 105 (F): CA 64.122 64.122 61.575 2.547 RESID 105 (F): CB 39.567 39.567 39.212 0.355 RESID 105 (F): H 8.647 8.647 8.055 0.592 RESID 106 (L): N 121.925 121.925 118.477 3.448 RESID 106 (L): HA 3.699 3.699 4.189 -0.490 RESID 106 (L): C 179.074 179.074 179.212 -0.138 RESID 106 (L): CA 59.055 59.055 57.769 1.286 RESID 106 (L): CB 41.462 41.462 41.134 0.328 RESID 106 (L): H 8.450 8.450 7.709 0.741 RESID 107 (Q): N 115.214 115.214 117.980 -2.766 RESID 107 (Q): HA 4.102 4.102 4.213 -0.111 RESID 107 (Q): C 176.822 176.822 177.173 -0.351 RESID 107 (Q): CA 57.586 57.586 58.289 -0.703 RESID 107 (Q): CB 29.279 29.279 28.400 0.879 RESID 107 (Q): H 8.444 8.444 7.830 0.614 RESID 108 (T): N 109.014 109.014 112.139 -3.125 RESID 108 (T): HA 4.369 4.369 4.326 0.043 RESID 108 (T): C 175.952 175.952 176.035 -0.083 RESID 108 (T): CA 63.658 63.658 64.139 -0.481 RESID 108 (T): CB 70.179 70.179 69.204 0.975 RESID 108 (T): H 7.631 7.631 7.332 0.299 RESID 109 (T): N 110.844 110.844 113.634 -2.790 RESID 109 (T): HA 4.477 4.477 4.343 0.134 RESID 109 (T): C 176.162 176.162 176.190 -0.028 RESID 109 (T): CA 61.728 61.728 62.643 -0.915 RESID 109 (T): CB 70.659 70.659 69.806 0.852 RESID 109 (T): H 8.623 8.623 7.818 0.805 RESID 110 (G): N 109.549 109.549 110.035 -0.486 RESID 110 (G): C 172.889 172.889 173.539 -0.650 RESID 110 (G): CA 45.543 45.543 44.901 0.642 RESID 110 (G): H 8.113 8.113 8.215 -0.102 RESID 111 (V): N 118.903 118.903 118.963 -0.060 RESID 111 (V): HA 4.256 4.256 4.509 -0.253 RESID 111 (V): C 174.421 174.421 173.617 0.804 RESID 111 (V): CA 60.761 60.761 60.236 0.526 RESID 111 (V): CB 35.510 35.510 34.516 0.994 RESID 111 (V): H 7.724 7.724 7.588 0.136 RESID 112 (V): N 124.398 124.398 122.710 1.688 RESID 112 (V): HA 3.233 3.233 4.056 -0.823 RESID 112 (V): C 174.646 174.646 173.696 0.950 RESID 112 (V): CA 63.735 63.735 59.806 3.929 RESID 112 (V): CB 32.806 32.806 34.786 -1.980 RESID 112 (V): H 8.627 8.627 8.294 0.333 RESID 113 (N): HA 4.569 4.569 4.804 -0.235 RESID 113 (N): CA 51.207 51.207 52.106 -0.899 RESID 113 (N): CB 38.381 38.381 39.143 -0.762 RESID 114 (Q): N 125.364 125.364 125.793 -0.429 RESID 114 (Q): HA 3.940 3.940 4.040 -0.100 RESID 114 (Q): C 174.811 174.811 175.299 -0.488 RESID 114 (Q): CA 59.636 59.636 61.310 -1.674 RESID 114 (Q): CB 26.092 26.092 26.670 -0.578 RESID 114 (Q): H 8.731 8.731 8.903 -0.172 RESID 115 (P): HA 4.268 4.268 4.179 0.089 RESID 115 (P): CA 66.661 66.661 66.230 0.432 RESID 115 (P): CB 31.197 31.197 31.280 -0.083 RESID 116 (F): N 118.102 118.102 117.803 0.299 RESID 116 (F): HA 4.261 4.261 4.242 0.019 RESID 116 (F): C 176.597 176.597 177.511 -0.914 RESID 116 (F): CA 61.290 61.290 61.733 -0.443 RESID 116 (F): CB 39.580 39.580 39.228 0.352 RESID 116 (F): H 7.712 7.712 7.708 0.004 RESID 117 (I): N 118.950 118.950 118.350 0.600 RESID 117 (I): HA 3.654 3.654 3.833 -0.179 RESID 117 (I): C 178.789 178.789 178.310 0.479 RESID 117 (I): CA 64.640 64.640 63.876 0.764 RESID 117 (I): CB 36.514 36.514 36.834 -0.320 RESID 117 (I): H 7.747 7.747 7.447 0.300 RESID 118 (N): N 119.204 119.204 118.636 0.568 RESID 118 (N): HA 4.367 4.367 4.467 -0.100 RESID 118 (N): C 177.033 177.033 178.208 -1.175 RESID 118 (N): CA 55.781 55.781 56.002 -0.222 RESID 118 (N): CB 37.485 37.485 37.881 -0.396 RESID 118 (N): H 8.847 8.847 8.651 0.196 RESID 119 (E): N 120.684 120.684 119.707 0.977 RESID 119 (E): HA 3.965 3.965 4.018 -0.053 RESID 119 (E): C 178.564 178.564 178.542 0.022 RESID 119 (E): CA 59.114 59.114 59.263 -0.149 RESID 119 (E): CB 28.518 28.518 29.027 -0.509 RESID 119 (E): H 8.081 8.081 8.360 -0.279 RESID 120 (I): N 118.037 118.037 117.218 0.819 RESID 120 (I): HA 3.572 3.572 3.837 -0.265 RESID 120 (I): C 178.279 178.279 177.974 0.305 RESID 120 (I): CA 63.098 63.098 63.472 -0.374 RESID 120 (I): CB 35.252 35.252 36.596 -1.344 RESID 120 (I): H 7.948 7.948 7.270 0.678 RESID 121 (T): N 113.671 113.671 112.332 1.339 RESID 121 (T): HA 3.804 3.804 4.065 -0.261 RESID 121 (T): C 177.258 177.258 176.532 0.726 RESID 121 (T): CA 66.771 66.771 65.674 1.097 RESID 121 (T): CB 68.293 68.293 68.280 0.013 RESID 121 (T): H 8.345 8.345 7.769 0.576 RESID 122 (Q): N 121.849 121.849 120.978 0.871 RESID 122 (Q): HA 3.999 3.999 4.185 -0.186 RESID 122 (Q): C 179.014 179.014 178.115 0.899 RESID 122 (Q): CA 58.766 58.766 58.733 0.033 RESID 122 (Q): CB 28.432 28.432 28.495 -0.063 RESID 122 (Q): H 7.589 7.589 7.491 0.098 RESID 123 (L): N 120.855 120.855 120.948 -0.093 RESID 123 (L): HA 3.418 3.418 3.761 -0.343 RESID 123 (L): C 178.354 178.354 178.650 -0.296 RESID 123 (L): CA 57.816 57.816 58.011 -0.195 RESID 123 (L): CB 40.851 40.851 41.532 -0.680 RESID 123 (L): H 8.081 8.081 7.521 0.560 RESID 124 (V): N 115.864 115.864 118.130 -2.266 RESID 124 (V): HA 3.350 3.350 3.814 -0.464 RESID 124 (V): C 177.453 177.453 178.631 -1.178 RESID 124 (V): CA 67.473 67.473 65.907 1.566 RESID 124 (V): CB 31.606 31.606 30.668 0.939 RESID 124 (V): H 7.574 7.574 7.898 -0.324 RESID 125 (S): N 110.334 110.334 114.642 -4.308 RESID 125 (S): HA 4.054 4.054 4.105 -0.051 RESID 125 (S): C 175.937 175.937 176.666 -0.729 RESID 125 (S): CA 61.763 61.763 61.602 0.161 RESID 125 (S): CB 62.864 62.864 63.136 -0.272 RESID 125 (S): H 6.950 6.950 7.374 -0.424 RESID 126 (M): N 121.750 121.750 119.258 2.492 RESID 126 (M): HA 3.951 3.951 4.127 -0.176 RESID 126 (M): C 179.254 179.254 178.330 0.924 RESID 126 (M): CA 59.246 59.246 58.742 0.504 RESID 126 (M): CB 33.265 33.265 32.259 1.006 RESID 126 (M): H 8.113 8.113 7.743 0.370 RESID 127 (F): N 118.909 118.909 118.677 0.232 RESID 127 (F): HA 4.643 4.643 4.275 0.368 RESID 127 (F): C 178.128 178.128 177.427 0.701 RESID 127 (F): CA 56.759 56.759 60.287 -3.528 RESID 127 (F): CB 37.061 37.061 37.590 -0.529 RESID 127 (F): H 8.791 8.791 8.016 0.775 RESID 128 (A): N 122.620 122.620 120.521 2.099 RESID 128 (A): HA 4.176 4.176 4.415 -0.239 RESID 128 (A): C 178.789 178.789 178.580 0.209 RESID 128 (A): CA 54.665 54.665 54.324 0.341 RESID 128 (A): CB 19.165 19.165 18.473 0.692 RESID 128 (A): H 8.235 8.235 7.539 0.696 RESID 129 (Q): N 116.507 116.507 117.175 -0.668 RESID 129 (Q): HA 4.225 4.225 4.216 0.009 RESID 129 (Q): C 177.258 177.258 177.371 -0.113 RESID 129 (Q): CA 57.018 57.018 57.510 -0.492 RESID 129 (Q): CB 29.125 29.125 29.030 0.095 RESID 129 (Q): H 7.715 7.715 7.526 0.189 RESID 130 (A): N 122.020 122.020 121.408 0.612 RESID 130 (A): HA 4.220 4.220 4.250 -0.030 RESID 130 (A): C 178.564 178.564 178.716 -0.152 RESID 130 (A): CA 53.806 53.806 53.162 0.644 RESID 130 (A): CB 18.960 18.960 19.339 -0.379 RESID 130 (A): H 7.775 7.775 7.496 0.279 RESID 131 (G): N 106.006 106.006 107.129 -1.123 RESID 131 (G): C 173.970 173.970 175.062 -1.092 RESID 131 (G): CA 46.113 46.113 46.134 -0.021 RESID 131 (G): H 8.110 8.110 7.935 0.175 RESID 132 (M): N 118.637 118.637 115.355 3.282 RESID 132 (M): HA 4.401 4.401 4.492 -0.091 RESID 132 (M): C 175.952 175.952 175.948 0.004 RESID 132 (M): CA 56.375 56.375 55.207 1.168 RESID 132 (M): CB 32.939 32.939 30.553 2.386 RESID 132 (M): H 7.945 7.945 8.324 -0.379 RESID 133 (N): N 117.955 117.955 117.255 0.700 RESID 133 (N): HA 4.771 4.771 4.569 0.202 RESID 133 (N): C 174.646 174.646 175.527 -0.881 RESID 133 (N): CA 53.488 53.488 53.901 -0.413 RESID 133 (N): CB 39.376 39.376 38.054 1.322 RESID 133 (N): H 8.283 8.283 7.772 0.511 RESID 134 (D): N 120.891 120.891 121.407 -0.516 RESID 134 (D): HA 4.619 4.619 4.564 0.055 RESID 134 (D): C 176.162 176.162 177.037 -0.875 RESID 134 (D): CA 54.401 54.401 55.316 -0.916 RESID 134 (D): CB 41.173 41.173 41.579 -0.406 RESID 134 (D): H 8.192 8.192 7.667 0.525 RESID 135 (V): N 119.737 119.737 115.782 3.955 RESID 135 (V): HA 4.180 4.180 3.619 0.561 RESID 135 (V): C 176.162 176.162 175.271 0.891 RESID 135 (V): CA 62.146 62.146 63.579 -1.433 RESID 135 (V): CB 32.730 32.730 29.863 2.867 RESID 135 (V): H 8.056 8.056 7.885 0.171 RESID 136 (S): N 119.689 119.689 112.113 7.576 RESID 136 (S): HA 4.427 4.427 4.077 0.350 RESID 136 (S): C 173.325 173.325 174.519 -1.194 RESID 136 (S): CA 58.351 58.351 59.591 -1.240 RESID 136 (S): CB 64.031 64.031 62.458 1.573 RESID 136 (S): H 8.355 8.355 8.673 -0.318 N HA C CA CB H RESID 4 (N): -6.101 -0.232 ----- 0.366 -0.494 0.058 RESID 5 (S): -2.955 -0.347 ----- 0.320 0.641 -0.388 RESID 6 (H): -4.842 0.009 ----- 0.041 -3.644 0.162 RESID 7 (T): -2.722 0.004 0.097 -0.686 0.869 -0.288 RESID 8 (T): -2.733 0.002 -0.661 0.314 -7.302 0.534 RESID 9 (P): ----- -0.329 ----- -0.734 -0.153 ----- RESID 10 (W): -2.534 -0.367 0.047 0.415 -1.306 -0.482 RESID 11 (T): -3.065 -0.267 -0.131 1.122 0.859 -0.260 RESID 12 (N): -1.667 -0.269 0.289 0.443 0.585 -0.137 RESID 13 (P): ----- -0.422 ----- 1.646 0.339 ----- RESID 14 (G): 2.257 ----- 1.223 2.070 ----- 0.215 RESID 15 (L): 3.652 -0.568 1.393 3.203 -1.876 0.410 RESID 16 (A): 0.025 -0.185 0.026 0.600 0.234 -0.027 RESID 17 (E): 0.444 -0.300 -0.381 0.409 0.285 -0.365 RESID 18 (N): -2.254 0.037 0.863 -0.219 0.022 0.314 RESID 19 (F): 1.579 -0.197 -0.529 -0.327 0.793 0.627 RESID 20 (M): 1.231 -0.317 0.753 0.732 1.883 0.218 RESID 21 (N): -2.797 0.038 0.266 -0.689 -0.282 0.042 RESID 22 (S): 0.692 -0.017 2.087 0.251 -0.287 0.196 RESID 23 (F): -0.705 -0.319 -1.258 1.162 -0.888 0.348 RESID 24 (M): 0.654 0.349 1.175 -0.653 0.731 -0.317 RESID 25 (Q): 1.566 -0.054 1.750 0.468 0.237 0.479 RESID 26 (G): 1.142 ----- 0.095 0.794 ----- 0.005 RESID 27 (L): -0.165 -0.148 0.128 1.173 0.319 -0.066 RESID 28 (S): -4.982 -0.195 -0.654 1.177 0.246 -0.621 RESID 29 (S): -0.822 0.081 0.807 0.098 0.789 -0.078 RESID 30 (M): 0.375 -0.038 -0.252 1.679 -0.133 0.362 RESID 31 (P): ----- -0.014 ----- 0.801 -0.095 ----- RESID 32 (G): -3.381 ----- -2.264 0.188 ----- -0.427 RESID 33 (F): -6.649 0.671 0.492 -1.814 2.597 0.461 RESID 34 (T): -2.298 0.014 -0.369 -0.389 0.950 0.920 RESID 35 (A): -0.597 -0.033 1.977 0.305 0.009 0.300 RESID 36 (S): 1.160 -0.660 2.219 2.601 0.282 -0.078 RESID 37 (Q): 3.207 -0.493 2.803 2.342 -1.643 -0.301 RESID 38 (L): -0.198 -0.735 1.755 1.975 -2.003 0.696 RESID 39 (D): 2.040 -0.002 2.552 0.651 1.050 0.263 RESID 40 (D): 6.858 -0.230 1.732 2.519 -1.254 -0.169 RESID 41 (M): 3.225 -0.730 -0.317 2.464 2.025 0.657 RESID 42 (S): -0.566 -0.060 0.993 0.145 0.474 0.621 RESID 43 (T): 0.487 -0.171 0.532 0.662 0.904 0.971 RESID 44 (I): 0.359 -0.160 0.779 -0.752 -1.169 0.348 RESID 45 (A): 1.567 -0.132 0.016 0.737 0.153 0.531 RESID 46 (Q): -0.758 -0.096 0.553 0.825 0.537 0.404 RESID 47 (S): -2.036 0.012 0.810 0.978 0.061 0.304 RESID 48 (M): 1.330 0.068 -0.717 0.514 0.102 0.170 RESID 49 (V): 6.534 -0.190 0.042 1.649 0.661 0.933 RESID 50 (Q): -1.581 -0.024 0.687 0.301 -0.454 0.376 RESID 51 (S): -0.180 -0.318 -0.163 -0.127 0.276 0.126 RESID 52 (I): 0.609 -0.204 0.948 1.032 -0.052 0.344 RESID 53 (Q): -0.738 0.058 0.218 -0.536 -0.517 0.099 RESID 54 (S): -1.084 0.112 0.062 -1.082 -0.050 0.106 RESID 55 (L): -0.381 -0.068 0.661 0.283 1.065 0.229 RESID 56 (A): 0.175 0.033 0.971 0.534 -0.417 0.354 RESID 57 (A): 2.780 0.085 -0.181 0.667 -0.503 0.038 RESID 58 (Q): -2.984 0.049 -0.206 -0.537 1.204 -0.132 RESID 59 (G): 2.172 ----- 0.148 1.625 ----- -0.144 RESID 60 (R): -0.829 0.031 -0.148 1.734 2.116 -0.272 RESID 61 (T): -5.828 -0.226 -0.475 0.062 0.137 -0.068 RESID 62 (S): -4.065 0.057 -0.164 0.952 -1.289 -0.827 RESID 63 (P): ----- 0.244 ----- 0.539 0.095 ----- RESID 64 (N): -1.387 -0.108 ----- 0.425 0.517 -0.076 RESID 65 (K): -0.430 -0.378 0.352 2.714 1.052 -0.028 RESID 66 (L): -2.235 -0.006 0.373 0.353 -0.452 0.420 RESID 67 (Q): 5.259 -0.229 1.031 1.282 0.195 1.422 RESID 68 (A): -0.797 -0.165 0.689 0.368 0.182 -0.298 RESID 69 (L): 1.250 0.022 -0.078 0.591 0.560 0.540 RESID 70 (N): 0.510 -0.112 -0.045 1.062 0.702 0.798 RESID 71 (M): 0.127 0.405 -0.353 -1.113 -1.711 -0.627 RESID 72 (A): 3.260 0.189 -0.407 -0.087 1.004 0.153 RESID 73 (F): -0.897 -0.046 0.626 0.425 0.151 0.297 RESID 74 (A): 0.710 -0.402 -0.265 0.943 0.660 0.165 RESID 75 (S): -2.174 -0.304 ----- -0.289 -0.074 0.192 RESID 76 (S): 0.341 -0.524 ----- 2.574 0.631 0.376 RESID 77 (M): -0.399 0.146 0.058 0.225 1.591 -0.441 RESID 78 (A): -2.242 -0.162 -0.582 -0.033 0.926 -0.090 RESID 79 (E): -2.290 0.457 -0.460 0.534 0.457 0.620 RESID 80 (I): 1.259 0.092 1.071 0.071 -0.125 -0.242 RESID 81 (A): -0.968 -0.166 -2.246 0.567 0.569 0.544 RESID 82 (A): -5.148 0.017 -2.005 -0.750 2.268 -0.299 RESID 83 (S): -5.218 0.131 -0.341 -1.520 1.196 -0.472 RESID 84 (E): -1.066 0.120 1.746 0.915 -1.607 -0.044 RESID 85 (E): -0.231 -0.055 0.784 0.711 0.195 0.749 RESID 86 (G): -0.106 ----- 0.873 -0.809 ----- 0.331 RESID 87 (G): -1.855 ----- 1.058 -1.434 ----- -0.702 RESID 88 (G): 1.230 ----- 0.393 0.842 ----- -0.195 RESID 89 (S): -5.744 0.244 -0.918 -0.407 -1.849 0.299 RESID 90 (L): -0.798 -0.044 0.837 -0.038 0.944 0.172 RESID 91 (S): 4.252 -0.046 0.505 0.258 -0.368 0.170 RESID 92 (T): 2.939 -0.132 -0.472 0.185 -0.673 0.275 RESID 93 (K): -0.506 -0.680 ----- 0.993 1.897 -0.331 RESID 94 (T): -2.927 -0.561 0.587 1.388 -0.115 0.558 RESID 95 (S): -0.153 0.017 0.861 -0.007 -0.097 -0.091 RESID 96 (S): 3.305 -0.184 ----- 0.577 -1.383 0.591 RESID 97 (I): -0.696 0.075 0.029 0.702 -0.325 0.845 RESID 98 (A): -0.159 0.017 1.063 0.900 0.108 0.089 RESID 99 (S): 1.511 0.138 0.678 0.733 0.245 0.516 RESID 100 (A): 0.035 0.127 ----- 0.355 0.366 0.929 RESID 101 (M): 1.219 0.051 ----- 1.216 1.358 0.269 RESID 102 (S): 1.584 -0.004 ----- 1.108 -0.382 0.408 RESID 103 (N): -1.614 -0.020 ----- 0.603 -0.226 -0.016 RESID 104 (A): 1.960 0.317 2.564 0.654 0.324 -0.025 RESID 105 (F): 2.594 -0.383 1.210 2.547 0.355 0.592 RESID 106 (L): 3.448 -0.490 -0.138 1.286 0.328 0.741 RESID 107 (Q): -2.766 -0.111 -0.351 -0.703 0.879 0.614 RESID 108 (T): -3.125 0.043 -0.083 -0.481 0.975 0.299 RESID 109 (T): -2.790 0.134 -0.028 -0.915 0.852 0.805 RESID 110 (G): -0.486 ----- -0.650 0.642 ----- -0.102 RESID 111 (V): -0.060 -0.253 0.804 0.526 0.994 0.136 RESID 112 (V): 1.688 -0.823 0.950 3.929 -1.980 0.333 RESID 113 (N): ----- -0.235 ----- -0.899 -0.762 ----- RESID 114 (Q): -0.429 -0.100 -0.488 -1.674 -0.578 -0.172 RESID 115 (P): ----- 0.089 ----- 0.432 -0.083 ----- RESID 116 (F): 0.299 0.019 -0.914 -0.443 0.352 0.004 RESID 117 (I): 0.600 -0.179 0.479 0.764 -0.320 0.300 RESID 118 (N): 0.568 -0.100 -1.175 -0.222 -0.396 0.196 RESID 119 (E): 0.977 -0.053 0.022 -0.149 -0.509 -0.279 RESID 120 (I): 0.819 -0.265 0.305 -0.374 -1.344 0.678 RESID 121 (T): 1.339 -0.261 0.726 1.097 0.013 0.576 RESID 122 (Q): 0.871 -0.186 0.899 0.033 -0.063 0.098 RESID 123 (L): -0.093 -0.343 -0.296 -0.195 -0.680 0.560 RESID 124 (V): -2.266 -0.464 -1.178 1.566 0.939 -0.324 RESID 125 (S): -4.308 -0.051 -0.729 0.161 -0.272 -0.424 RESID 126 (M): 2.492 -0.176 0.924 0.504 1.006 0.370 RESID 127 (F): 0.232 0.368 0.701 -3.528 -0.529 0.775 RESID 128 (A): 2.099 -0.239 0.209 0.341 0.692 0.696 RESID 129 (Q): -0.668 0.009 -0.113 -0.492 0.095 0.189 RESID 130 (A): 0.612 -0.030 -0.152 0.644 -0.379 0.279 RESID 131 (G): -1.123 ----- -1.092 -0.021 ----- 0.175 RESID 132 (M): 3.282 -0.091 0.004 1.168 2.386 -0.379 RESID 133 (N): 0.700 0.202 -0.881 -0.413 1.322 0.511 RESID 134 (D): -0.516 0.055 -0.875 -0.916 -0.406 0.525 RESID 135 (V): 3.955 0.561 0.891 -1.433 2.867 0.171 RESID 136 (S): 7.576 0.350 -1.194 -1.240 1.573 -0.318 DATA CS_STAT_INFO N RMS: 2.548 ppm Count: 128 Average Difference: 0.174 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 144 Average Difference: 0.084 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 115 Average Difference: -0.251 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 134 Average Difference: -0.426 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 124 Average Difference: -0.111 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 128 Average Difference: -0.180 +/- 0.404 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 110.980 0.016 RESID 3 (G): CA 45.476 45.476 44.707 0.769 RESID 3 (G): H 8.591 8.591 8.251 0.340 RESID 4 (N): N 118.637 118.637 121.818 -3.181 RESID 4 (N): HA 4.728 4.728 4.790 -0.062 RESID 4 (N): CA 53.170 53.170 52.852 0.318 RESID 4 (N): CB 39.064 39.064 39.297 -0.233 RESID 4 (N): H 8.318 8.318 8.564 -0.246 RESID 5 (S): N 116.285 116.285 117.102 -0.817 RESID 5 (S): HA 4.352 4.352 4.727 -0.375 RESID 5 (S): CA 58.593 58.593 57.967 0.626 RESID 5 (S): CB 63.633 63.633 64.053 -0.420 RESID 5 (S): H 8.280 8.280 8.604 -0.324 RESID 6 (H): N 119.777 119.777 123.338 -3.561 RESID 6 (H): HA 4.738 4.738 4.748 -0.010 RESID 6 (H): CA 55.344 55.344 54.399 0.945 RESID 6 (H): CB 29.328 29.328 31.938 -2.610 RESID 6 (H): H 8.460 8.460 8.551 -0.091 RESID 7 (T): N 115.111 115.111 118.341 -3.230 RESID 7 (T): HA 4.217 4.217 4.315 -0.098 RESID 7 (T): C 173.970 173.970 174.302 -0.332 RESID 7 (T): CA 62.118 62.118 62.763 -0.645 RESID 7 (T): CB 69.871 69.871 68.420 1.451 RESID 7 (T): H 8.202 8.202 8.416 -0.214 RESID 8 (T): N 113.695 113.695 117.141 -3.446 RESID 8 (T): HA 4.439 4.439 4.521 -0.082 RESID 8 (T): C 172.664 172.664 173.016 -0.352 RESID 8 (T): CA 58.847 58.847 58.128 0.719 RESID 8 (T): CB 62.183 62.183 69.805 -7.622 RESID 8 (T): H 8.113 8.113 7.554 0.559 RESID 9 (P): HA 3.965 3.965 4.223 -0.259 RESID 9 (P): CA 63.436 63.436 64.602 -1.166 RESID 9 (P): CB 31.171 31.171 31.435 -0.264 RESID 10 (W): N 108.872 108.872 111.011 -2.139 RESID 10 (W): HA 4.589 4.589 4.957 -0.368 RESID 10 (W): C 175.817 175.817 176.347 -0.530 RESID 10 (W): CA 55.172 55.172 54.576 0.596 RESID 10 (W): CB 26.975 26.975 27.855 -0.880 RESID 10 (W): H 6.511 6.511 7.036 -0.525 RESID 11 (T): N 113.736 113.736 116.434 -2.698 RESID 11 (T): HA 3.899 3.899 4.135 -0.236 RESID 11 (T): C 173.970 173.970 174.107 -0.137 RESID 11 (T): CA 65.731 65.731 65.353 0.378 RESID 11 (T): CB 69.609 69.609 69.224 0.385 RESID 11 (T): H 7.310 7.310 7.491 -0.181 RESID 12 (N): N 112.814 112.814 114.211 -1.397 RESID 12 (N): HA 4.672 4.672 4.969 -0.297 RESID 12 (N): C 172.889 172.889 173.068 -0.179 RESID 12 (N): CA 52.128 52.128 50.916 1.212 RESID 12 (N): CB 38.699 38.699 39.511 -0.812 RESID 12 (N): H 7.234 7.234 7.625 -0.391 RESID 13 (P): HA 4.082 4.082 4.571 -0.489 RESID 13 (P): CA 65.642 65.642 63.320 2.322 RESID 13 (P): CB 32.053 32.053 31.135 0.918 RESID 14 (G): N 107.424 107.424 105.721 1.703 RESID 14 (G): C 175.952 175.952 173.826 2.126 RESID 14 (G): CA 47.190 47.190 45.244 1.946 RESID 14 (G): H 8.288 8.288 8.279 0.009 RESID 15 (L): N 122.906 122.906 121.556 1.350 RESID 15 (L): HA 4.030 4.030 4.703 -0.673 RESID 15 (L): C 178.564 178.564 177.735 0.829 RESID 15 (L): CA 57.876 57.876 55.934 1.942 RESID 15 (L): CB 42.316 42.316 42.932 -0.616 RESID 15 (L): H 7.956 7.956 7.661 0.295 RESID 16 (A): N 122.949 122.949 123.882 -0.933 RESID 16 (A): HA 4.105 4.105 4.209 -0.104 RESID 16 (A): C 179.104 179.104 178.589 0.515 RESID 16 (A): CA 55.980 55.980 55.023 0.957 RESID 16 (A): CB 19.135 19.135 18.691 0.444 RESID 16 (A): H 7.598 7.598 7.727 -0.129 RESID 17 (E): N 116.632 116.632 114.608 2.024 RESID 17 (E): HA 3.820 3.820 4.098 -0.278 RESID 17 (E): C 177.993 177.993 177.743 0.250 RESID 17 (E): CA 59.049 59.049 58.232 0.817 RESID 17 (E): CB 28.721 28.721 29.089 -0.368 RESID 17 (E): H 8.097 8.097 8.634 -0.537 RESID 18 (N): N 117.645 117.645 117.653 -0.008 RESID 18 (N): HA 4.427 4.427 4.643 -0.216 RESID 18 (N): C 178.347 178.347 176.374 1.973 RESID 18 (N): CA 56.094 56.094 54.476 1.618 RESID 18 (N): CB 38.124 38.124 38.612 -0.488 RESID 18 (N): H 8.196 8.196 8.011 0.185 RESID 19 (F): N 123.188 123.188 122.886 0.302 RESID 19 (F): HA 3.951 3.951 4.147 -0.196 RESID 19 (F): C 176.837 176.837 176.833 0.004 RESID 19 (F): CA 61.897 61.897 61.801 0.096 RESID 19 (F): CB 39.729 39.729 39.198 0.531 RESID 19 (F): H 8.868 8.868 7.510 1.358 RESID 20 (M): N 118.140 118.140 115.052 3.088 RESID 20 (M): HA 3.303 3.303 3.718 -0.415 RESID 20 (M): C 178.924 178.924 177.614 1.310 RESID 20 (M): CA 60.043 60.043 57.409 2.634 RESID 20 (M): CB 33.527 33.527 30.206 3.321 RESID 20 (M): H 7.644 7.644 7.981 -0.337 RESID 21 (N): N 116.213 116.213 120.767 -4.554 RESID 21 (N): HA 4.453 4.453 4.482 -0.029 RESID 21 (N): C 178.249 178.249 177.877 0.372 RESID 21 (N): CA 55.949 55.949 56.363 -0.414 RESID 21 (N): CB 38.097 38.097 38.368 -0.271 RESID 21 (N): H 8.169 8.169 7.787 0.382 RESID 22 (S): N 117.086 117.086 115.048 2.038 RESID 22 (S): HA 4.152 4.152 4.580 -0.428 RESID 22 (S): C 178.143 178.143 175.898 2.245 RESID 22 (S): CA 62.154 62.154 60.498 1.656 RESID 22 (S): CB 62.709 62.709 62.801 -0.092 RESID 22 (S): H 8.650 8.650 8.360 0.290 RESID 23 (F): N 124.044 124.044 122.648 1.396 RESID 23 (F): HA 3.868 3.868 4.317 -0.449 RESID 23 (F): C 175.652 175.652 177.162 -1.510 RESID 23 (F): CA 62.118 62.118 60.549 1.569 RESID 23 (F): CB 38.250 38.250 39.464 -1.214 RESID 23 (F): H 8.394 8.394 7.498 0.896 RESID 24 (M): N 117.794 117.794 116.746 1.048 RESID 24 (M): HA 4.177 4.177 3.792 0.385 RESID 24 (M): C 179.797 179.797 177.364 2.433 RESID 24 (M): CA 56.498 56.498 57.311 -0.813 RESID 24 (M): CB 31.903 31.903 32.557 -0.654 RESID 24 (M): H 7.781 7.781 7.892 -0.111 RESID 25 (Q): N 119.477 119.477 120.221 -0.744 RESID 25 (Q): HA 3.964 3.964 4.094 -0.130 RESID 25 (Q): C 179.870 179.870 177.591 2.279 RESID 25 (Q): CA 58.748 58.748 58.128 0.620 RESID 25 (Q): CB 28.384 28.384 27.964 0.420 RESID 25 (Q): H 8.233 8.233 8.052 0.181 RESID 26 (G): N 107.052 107.052 106.315 0.737 RESID 26 (G): C 176.387 176.387 175.251 1.136 RESID 26 (G): CA 46.673 46.673 44.618 2.055 RESID 26 (G): H 7.936 7.936 7.723 0.213 RESID 27 (L): N 122.471 122.471 123.268 -0.797 RESID 27 (L): HA 3.718 3.718 4.062 -0.344 RESID 27 (L): C 178.564 178.564 177.979 0.585 RESID 27 (L): CA 57.193 57.193 56.470 0.723 RESID 27 (L): CB 41.693 41.693 41.619 0.074 RESID 27 (L): H 8.157 8.157 7.207 0.950 RESID 28 (S): N 109.215 109.215 112.647 -3.432 RESID 28 (S): HA 4.064 4.064 4.342 -0.278 RESID 28 (S): C 174.421 174.421 175.175 -0.754 RESID 28 (S): CA 61.444 61.444 59.829 1.615 RESID 28 (S): CB 63.210 63.210 62.493 0.717 RESID 28 (S): H 7.469 7.469 7.760 -0.291 RESID 29 (S): N 114.308 114.308 115.441 -1.133 RESID 29 (S): HA 4.667 4.667 4.520 0.147 RESID 29 (S): C 173.970 173.970 174.195 -0.225 RESID 29 (S): CA 57.914 57.914 58.050 -0.136 RESID 29 (S): CB 64.359 64.359 64.152 0.207 RESID 29 (S): H 7.383 7.383 7.572 -0.189 RESID 30 (M): N 122.604 122.604 123.028 -0.424 RESID 30 (M): HA 4.882 4.882 4.936 -0.054 RESID 30 (M): C 174.195 174.195 175.339 -1.144 RESID 30 (M): CA 53.753 53.753 52.335 1.418 RESID 30 (M): CB 32.013 32.013 31.442 0.571 RESID 30 (M): H 7.804 7.804 7.672 0.132 RESID 31 (P): HA 4.666 4.666 4.450 0.216 RESID 31 (P): CA 63.697 63.697 64.540 -0.843 RESID 31 (P): CB 32.953 32.953 32.047 0.905 RESID 32 (G): N 104.648 104.648 106.370 -1.722 RESID 32 (G): C 172.454 172.454 174.180 -1.726 RESID 32 (G): CA 45.421 45.421 45.831 -0.410 RESID 32 (G): H 8.363 8.363 8.076 0.287 RESID 33 (F): N 116.917 116.917 119.523 -2.606 RESID 33 (F): HA 5.287 5.287 4.776 0.511 RESID 33 (F): C 176.387 176.387 174.592 1.795 RESID 33 (F): CA 56.902 56.902 57.434 -0.532 RESID 33 (F): CB 42.290 42.290 40.970 1.320 RESID 33 (F): H 8.118 8.118 7.393 0.725 RESID 34 (T): N 113.457 113.457 112.404 1.053 RESID 34 (T): HA 4.494 4.494 4.651 -0.157 RESID 34 (T): C 175.066 175.066 175.224 -0.158 RESID 34 (T): CA 59.946 59.946 59.681 0.265 RESID 34 (T): CB 70.967 70.967 71.412 -0.445 RESID 34 (T): H 8.727 8.727 8.211 0.516 RESID 35 (A): N 122.737 122.737 124.042 -1.305 RESID 35 (A): HA 4.085 4.085 4.119 -0.034 RESID 35 (A): C 180.755 180.755 179.696 1.059 RESID 35 (A): CA 55.523 55.523 54.913 0.610 RESID 35 (A): CB 18.070 18.070 18.495 -0.426 RESID 35 (A): H 8.913 8.913 8.565 0.348 RESID 36 (S): N 113.331 113.331 112.112 1.219 RESID 36 (S): HA 4.244 4.244 4.284 -0.040 RESID 36 (S): C 177.033 177.033 176.529 0.504 RESID 36 (S): CA 61.453 61.453 60.607 0.846 RESID 36 (S): CB 62.529 62.529 62.900 -0.371 RESID 36 (S): H 8.347 8.347 8.190 0.157 RESID 37 (Q): N 122.548 122.548 120.183 2.365 RESID 37 (Q): HA 4.059 4.059 4.565 -0.506 RESID 37 (Q): C 179.149 179.149 176.265 2.884 RESID 37 (Q): CA 58.967 58.967 56.535 2.433 RESID 37 (Q): CB 28.021 28.021 28.777 -0.756 RESID 37 (Q): H 7.500 7.500 7.779 -0.279 RESID 38 (L): N 117.948 117.948 117.937 0.011 RESID 38 (L): HA 3.892 3.892 4.370 -0.478 RESID 38 (L): C 179.675 179.675 177.298 2.377 RESID 38 (L): CA 57.959 57.959 54.243 3.716 RESID 38 (L): CB 41.493 41.493 39.590 1.903 RESID 38 (L): H 8.217 8.217 7.304 0.913 RESID 39 (D): N 120.923 120.923 121.407 -0.484 RESID 39 (D): HA 4.411 4.411 4.763 -0.352 RESID 39 (D): C 179.224 179.224 176.918 2.306 RESID 39 (D): CA 57.606 57.606 56.681 0.924 RESID 39 (D): CB 41.828 41.828 42.807 -0.979 RESID 39 (D): H 8.192 8.192 7.750 0.442 RESID 40 (D): N 123.608 123.608 119.595 4.013 RESID 40 (D): HA 4.217 4.217 4.447 -0.230 RESID 40 (D): C 179.600 179.600 178.135 1.465 RESID 40 (D): CA 58.640 58.640 56.951 1.689 RESID 40 (D): CB 39.312 39.312 40.953 -1.641 RESID 40 (D): H 8.366 8.366 7.962 0.404 RESID 41 (M): N 118.772 118.772 116.479 2.293 RESID 41 (M): HA 3.638 3.638 4.448 -0.810 RESID 41 (M): C 177.693 177.693 178.070 -0.377 RESID 41 (M): CA 60.513 60.513 58.376 2.138 RESID 41 (M): CB 34.320 34.320 32.595 1.725 RESID 41 (M): H 8.423 8.423 7.552 0.871 RESID 42 (S): N 115.040 115.040 116.143 -1.103 RESID 42 (S): HA 4.168 4.168 4.444 -0.276 RESID 42 (S): C 177.483 177.483 176.362 1.121 RESID 42 (S): CA 61.923 61.923 60.484 1.439 RESID 42 (S): CB 63.084 63.084 63.111 -0.027 RESID 42 (S): H 8.901 8.901 8.192 0.709 RESID 43 (T): N 118.747 118.747 119.995 -1.248 RESID 43 (T): HA 3.914 3.914 4.009 -0.095 RESID 43 (T): C 177.258 177.258 176.680 0.578 RESID 43 (T): CA 67.017 67.017 66.496 0.521 RESID 43 (T): CB 69.500 69.500 68.652 0.848 RESID 43 (T): H 8.479 8.479 7.622 0.857 RESID 44 (I): N 121.898 121.898 121.142 0.756 RESID 44 (I): HA 3.703 3.703 4.023 -0.320 RESID 44 (I): C 178.564 178.564 178.042 0.522 RESID 44 (I): CA 64.064 64.064 64.661 -0.597 RESID 44 (I): CB 36.209 36.209 37.780 -1.571 RESID 44 (I): H 7.807 7.807 7.441 0.366 RESID 45 (A): N 124.002 124.002 122.573 1.429 RESID 45 (A): HA 4.042 4.042 3.843 0.199 RESID 45 (A): C 179.404 179.404 179.414 -0.010 RESID 45 (A): CA 56.541 56.541 55.261 1.280 RESID 45 (A): CB 18.458 18.458 18.582 -0.124 RESID 45 (A): H 9.145 9.145 7.813 1.332 RESID 46 (Q): N 115.753 115.753 115.530 0.223 RESID 46 (Q): HA 4.023 4.023 4.150 -0.127 RESID 46 (Q): C 179.014 179.014 178.138 0.876 RESID 46 (Q): CA 58.953 58.953 57.849 1.104 RESID 46 (Q): CB 28.400 28.400 28.593 -0.193 RESID 46 (Q): H 8.459 8.459 8.239 0.220 RESID 47 (S): N 116.041 116.041 117.479 -1.438 RESID 47 (S): HA 4.258 4.258 4.396 -0.138 RESID 47 (S): C 177.483 177.483 176.580 0.903 RESID 47 (S): CA 62.328 62.328 61.122 1.206 RESID 47 (S): CB 63.154 63.154 63.321 -0.167 RESID 47 (S): H 7.961 7.961 7.875 0.086 RESID 48 (M): N 122.349 122.349 121.728 0.621 RESID 48 (M): HA 4.376 4.376 4.310 0.066 RESID 48 (M): C 177.798 177.798 178.322 -0.524 RESID 48 (M): CA 58.198 58.198 57.464 0.734 RESID 48 (M): CB 32.102 32.102 31.548 0.554 RESID 48 (M): H 8.508 8.508 8.219 0.289 RESID 49 (V): N 122.061 122.061 115.871 6.190 RESID 49 (V): HA 3.442 3.442 3.742 -0.300 RESID 49 (V): C 177.910 177.910 177.584 0.326 RESID 49 (V): CA 67.923 67.923 66.198 1.725 RESID 49 (V): CB 31.759 31.759 30.576 1.183 RESID 49 (V): H 8.541 8.541 7.464 1.077 RESID 50 (Q): N 118.465 118.465 119.817 -1.352 RESID 50 (Q): HA 4.057 4.057 4.156 -0.099 RESID 50 (Q): C 179.449 179.449 178.462 0.987 RESID 50 (Q): CA 59.025 59.025 59.465 -0.440 RESID 50 (Q): CB 28.007 28.007 28.383 -0.376 RESID 50 (Q): H 8.165 8.165 7.706 0.459 RESID 51 (S): N 117.659 117.659 117.117 0.542 RESID 51 (S): HA 3.854 3.854 4.234 -0.380 RESID 51 (S): C 176.374 176.374 176.539 -0.165 RESID 51 (S): CA 62.642 62.642 62.636 0.006 RESID 51 (S): CB 63.039 63.039 62.780 0.259 RESID 51 (S): H 8.199 8.199 7.853 0.346 RESID 52 (I): N 122.930 122.930 122.665 0.265 RESID 52 (I): HA 3.380 3.380 3.569 -0.189 RESID 52 (I): C 178.684 178.684 177.766 0.918 RESID 52 (I): CA 66.315 66.315 65.359 0.956 RESID 52 (I): CB 37.548 37.548 37.714 -0.166 RESID 52 (I): H 8.068 8.068 8.253 -0.185 RESID 53 (Q): N 118.774 118.774 118.298 0.476 RESID 53 (Q): HA 3.913 3.913 4.032 -0.119 RESID 53 (Q): C 179.014 179.014 178.436 0.578 RESID 53 (Q): CA 59.168 59.168 58.961 0.207 RESID 53 (Q): CB 28.017 28.017 28.310 -0.293 RESID 53 (Q): H 8.459 8.459 8.591 -0.132 RESID 54 (S): N 115.452 115.452 117.346 -1.894 RESID 54 (S): HA 4.294 4.294 4.238 0.056 RESID 54 (S): C 176.822 176.822 176.625 0.197 RESID 54 (S): CA 61.276 61.276 61.875 -0.599 RESID 54 (S): CB 62.873 62.873 63.046 -0.173 RESID 54 (S): H 8.330 8.330 7.624 0.706 RESID 55 (L): N 121.066 121.066 121.702 -0.636 RESID 55 (L): HA 3.981 3.981 4.030 -0.049 RESID 55 (L): C 179.434 179.434 178.447 0.987 RESID 55 (L): CA 57.976 57.976 57.739 0.237 RESID 55 (L): CB 42.606 42.606 41.553 1.053 RESID 55 (L): H 8.211 8.211 8.473 -0.262 RESID 56 (A): N 122.497 122.497 122.428 0.069 RESID 56 (A): HA 4.149 4.149 4.178 -0.029 RESID 56 (A): C 180.530 180.530 180.095 0.435 RESID 56 (A): CA 55.069 55.069 54.672 0.397 RESID 56 (A): CB 17.962 17.962 18.200 -0.238 RESID 56 (A): H 8.902 8.902 8.253 0.649 RESID 57 (A): N 122.922 122.922 119.901 3.021 RESID 57 (A): HA 4.157 4.157 4.182 -0.025 RESID 57 (A): C 179.344 179.344 178.499 0.845 RESID 57 (A): CA 54.998 54.998 54.230 0.768 RESID 57 (A): CB 18.029 18.029 18.610 -0.581 RESID 57 (A): H 8.140 8.140 7.782 0.358 RESID 58 (Q): N 113.359 113.359 116.043 -2.684 RESID 58 (Q): HA 4.362 4.362 4.465 -0.103 RESID 58 (Q): C 176.612 176.612 175.713 0.899 RESID 58 (Q): CA 55.598 55.598 54.513 1.085 RESID 58 (Q): CB 31.075 31.075 29.427 1.648 RESID 58 (Q): H 7.415 7.415 7.317 0.098 RESID 59 (G): N 109.012 109.012 108.222 0.790 RESID 59 (G): C 174.856 174.856 175.212 -0.356 RESID 59 (G): CA 46.761 46.761 45.767 0.994 RESID 59 (G): H 7.979 7.979 7.665 0.314 RESID 60 (R): N 115.906 115.906 116.362 -0.456 RESID 60 (R): HA 4.602 4.602 4.510 0.092 RESID 60 (R): C 175.847 175.847 176.214 -0.367 RESID 60 (R): CA 55.808 55.808 55.237 0.571 RESID 60 (R): CB 32.406 32.406 30.105 2.301 RESID 60 (R): H 8.126 8.126 8.463 -0.337 RESID 61 (T): N 107.985 107.985 114.256 -6.271 RESID 61 (T): HA 4.125 4.125 4.352 -0.227 RESID 61 (T): C 173.654 173.654 173.921 -0.267 RESID 61 (T): CA 62.194 62.194 62.135 0.059 RESID 61 (T): CB 69.512 69.512 69.405 0.107 RESID 61 (T): H 7.663 7.663 7.609 0.054 RESID 62 (S): N 113.733 113.733 117.552 -3.819 RESID 62 (S): HA 4.973 4.973 4.881 0.092 RESID 62 (S): C 173.207 173.207 173.271 -0.064 RESID 62 (S): CA 56.343 56.343 55.316 1.027 RESID 62 (S): CB 63.992 63.992 64.805 -0.813 RESID 62 (S): H 7.057 7.057 7.898 -0.841 RESID 63 (P): HA 4.702 4.702 4.632 0.070 RESID 63 (P): CA 66.300 66.300 65.530 0.770 RESID 63 (P): CB 32.236 32.236 31.985 0.251 RESID 64 (N): N 114.886 114.886 115.749 -0.863 RESID 64 (N): HA 4.402 4.402 4.502 -0.100 RESID 64 (N): CA 56.251 56.251 55.542 0.709 RESID 64 (N): CB 38.037 38.037 37.885 0.152 RESID 64 (N): H 8.642 8.642 8.787 -0.145 RESID 65 (K): N 119.774 119.774 120.419 -0.645 RESID 65 (K): HA 3.806 3.806 4.175 -0.369 RESID 65 (K): C 178.999 178.999 178.845 0.154 RESID 65 (K): CA 60.878 60.878 58.408 2.470 RESID 65 (K): CB 33.237 33.237 32.572 0.665 RESID 65 (K): H 7.882 7.882 7.350 0.532 RESID 66 (L): N 117.686 117.686 120.175 -2.489 RESID 66 (L): HA 4.022 4.022 4.032 -0.010 RESID 66 (L): C 178.928 178.928 177.984 0.944 RESID 66 (L): CA 57.917 57.917 57.300 0.617 RESID 66 (L): CB 41.533 41.533 41.742 -0.209 RESID 66 (L): H 8.666 8.666 8.224 0.442 RESID 67 (Q): N 124.469 124.469 118.465 6.004 RESID 67 (Q): HA 3.292 3.292 3.482 -0.190 RESID 67 (Q): C 178.789 178.789 178.255 0.534 RESID 67 (Q): CA 59.891 59.891 58.307 1.584 RESID 67 (Q): CB 28.159 28.159 27.882 0.277 RESID 67 (Q): H 8.997 8.997 7.368 1.629 RESID 68 (A): N 121.986 121.986 123.072 -1.086 RESID 68 (A): HA 3.810 3.810 4.003 -0.193 RESID 68 (A): C 180.320 180.320 179.019 1.301 RESID 68 (A): CA 55.503 55.503 55.035 0.468 RESID 68 (A): CB 18.212 18.212 18.087 0.125 RESID 68 (A): H 7.427 7.427 7.613 -0.186 RESID 69 (L): N 118.881 118.881 114.742 4.139 RESID 69 (L): HA 4.052 4.052 4.227 -0.175 RESID 69 (L): C 178.864 178.864 177.788 1.076 RESID 69 (L): CA 57.747 57.747 55.955 1.792 RESID 69 (L): CB 41.894 41.894 40.829 1.065 RESID 69 (L): H 8.143 8.143 7.424 0.719 RESID 70 (N): N 119.848 119.848 118.705 1.143 RESID 70 (N): HA 4.391 4.391 4.667 -0.276 RESID 70 (N): C 177.483 177.483 176.842 0.641 RESID 70 (N): CA 57.784 57.784 55.903 1.881 RESID 70 (N): CB 39.472 39.472 39.315 0.157 RESID 70 (N): H 8.456 8.456 7.920 0.536 RESID 71 (M): N 118.843 118.843 119.808 -0.965 RESID 71 (M): HA 4.769 4.769 4.284 0.485 RESID 71 (M): C 178.279 178.279 178.116 0.163 RESID 71 (M): CA 56.415 56.415 56.744 -0.329 RESID 71 (M): CB 29.788 29.788 31.266 -1.478 RESID 71 (M): H 7.757 7.757 7.757 0.000 RESID 72 (A): N 126.265 126.265 122.343 3.922 RESID 72 (A): HA 4.242 4.242 3.960 0.282 RESID 72 (A): C 179.059 179.059 178.758 0.301 RESID 72 (A): CA 55.126 55.126 55.612 -0.486 RESID 72 (A): CB 18.923 18.923 18.261 0.662 RESID 72 (A): H 8.559 8.559 8.566 -0.007 RESID 73 (F): N 118.887 118.887 119.650 -0.763 RESID 73 (F): HA 4.063 4.063 4.189 -0.126 RESID 73 (F): C 177.258 177.258 176.537 0.721 RESID 73 (F): CA 61.072 61.072 60.171 0.901 RESID 73 (F): CB 39.305 39.305 39.093 0.212 RESID 73 (F): H 8.337 8.337 7.835 0.502 RESID 74 (A): N 122.360 122.360 121.492 0.868 RESID 74 (A): HA 3.231 3.231 3.694 -0.463 RESID 74 (A): C 179.374 179.374 179.498 -0.124 RESID 74 (A): CA 55.816 55.816 54.986 0.831 RESID 74 (A): CB 18.881 18.881 18.031 0.850 RESID 74 (A): H 8.540 8.540 8.213 0.327 RESID 75 (S): N 112.265 112.265 114.244 -1.979 RESID 75 (S): HA 3.858 3.858 4.225 -0.367 RESID 75 (S): CA 62.251 62.251 61.662 0.589 RESID 75 (S): CB 62.874 62.874 62.960 -0.086 RESID 75 (S): H 8.859 8.859 8.295 0.564 RESID 76 (S): N 118.859 118.859 118.370 0.489 RESID 76 (S): HA 3.964 3.964 4.378 -0.414 RESID 76 (S): CA 63.066 63.066 61.630 1.436 RESID 76 (S): CB 63.377 63.377 62.656 0.721 RESID 76 (S): H 8.065 8.065 7.782 0.283 RESID 77 (M): N 120.030 120.030 118.520 1.510 RESID 77 (M): HA 4.234 4.234 4.031 0.203 RESID 77 (M): C 178.354 178.354 178.274 0.080 RESID 77 (M): CA 57.167 57.167 56.620 0.547 RESID 77 (M): CB 32.728 32.728 31.117 1.611 RESID 77 (M): H 7.397 7.397 7.850 -0.453 RESID 78 (A): N 119.880 119.880 122.159 -2.279 RESID 78 (A): HA 3.903 3.903 4.207 -0.304 RESID 78 (A): C 178.354 178.354 179.471 -1.117 RESID 78 (A): CA 55.140 55.140 55.353 -0.213 RESID 78 (A): CB 19.101 19.101 18.360 0.741 RESID 78 (A): H 7.908 7.908 7.454 0.454 RESID 79 (E): N 117.907 117.907 118.728 -0.821 RESID 79 (E): HA 3.939 3.939 3.910 0.029 RESID 79 (E): C 178.894 178.894 178.958 -0.064 RESID 79 (E): CA 59.700 59.700 58.947 0.753 RESID 79 (E): CB 29.647 29.647 28.924 0.723 RESID 79 (E): H 8.576 8.576 8.018 0.558 RESID 80 (I): N 121.918 121.918 120.926 0.992 RESID 80 (I): HA 3.602 3.602 3.670 -0.068 RESID 80 (I): C 179.014 179.014 178.056 0.958 RESID 80 (I): CA 65.131 65.131 64.828 0.303 RESID 80 (I): CB 37.625 37.625 37.519 0.106 RESID 80 (I): H 8.065 8.065 8.054 0.011 RESID 81 (A): N 120.266 120.266 122.761 -2.495 RESID 81 (A): HA 4.148 4.148 4.111 0.037 RESID 81 (A): C 177.258 177.258 179.145 -1.887 RESID 81 (A): CA 55.140 55.140 55.371 -0.231 RESID 81 (A): CB 19.155 19.155 18.302 0.854 RESID 81 (A): H 8.169 8.169 7.847 0.322 RESID 82 (A): N 114.813 114.813 120.667 -5.854 RESID 82 (A): HA 4.051 4.051 3.993 0.058 RESID 82 (A): C 177.693 177.693 179.673 -1.980 RESID 82 (A): CA 53.767 53.767 55.206 -1.439 RESID 82 (A): CB 20.999 20.999 18.373 2.626 RESID 82 (A): H 8.019 8.019 8.546 -0.527 RESID 83 (S): N 110.140 110.140 113.234 -3.094 RESID 83 (S): HA 4.415 4.415 4.367 0.048 RESID 83 (S): C 174.856 174.856 175.599 -0.743 RESID 83 (S): CA 59.772 59.772 60.072 -0.300 RESID 83 (S): CB 64.952 64.952 63.680 1.272 RESID 83 (S): H 7.823 7.823 7.880 -0.057 RESID 84 (E): N 120.696 120.696 120.648 0.048 RESID 84 (E): HA 4.501 4.501 4.433 0.068 RESID 84 (E): C 176.597 176.597 174.936 1.661 RESID 84 (E): CA 56.596 56.596 55.880 0.716 RESID 84 (E): CB 28.537 28.537 30.728 -2.191 RESID 84 (E): H 7.666 7.666 8.317 -0.651 RESID 85 (E): N 124.951 124.951 117.126 7.825 RESID 85 (E): HA 4.262 4.262 4.543 -0.281 RESID 85 (E): C 177.258 177.258 176.151 1.107 RESID 85 (E): CA 56.845 56.845 55.255 1.590 RESID 85 (E): CB 30.803 30.803 32.994 -2.191 RESID 85 (E): H 8.735 8.735 8.592 0.143 RESID 86 (G): N 110.356 110.356 108.151 2.205 RESID 86 (G): C 174.856 174.856 173.925 0.931 RESID 86 (G): CA 44.390 44.390 45.025 -0.635 RESID 86 (G): H 8.609 8.609 8.547 0.062 RESID 87 (G): N 107.569 107.569 111.769 -4.200 RESID 87 (G): C 174.436 174.436 173.802 0.634 RESID 87 (G): CA 44.260 44.260 44.807 -0.547 RESID 87 (G): H 7.931 7.931 8.272 -0.341 RESID 88 (G): N 109.889 109.889 108.304 1.585 RESID 88 (G): C 173.325 173.325 173.330 -0.005 RESID 88 (G): CA 45.166 45.166 43.952 1.214 RESID 88 (G): H 8.650 8.650 7.603 1.047 RESID 89 (S): N 114.731 114.731 119.867 -5.136 RESID 89 (S): HA 4.411 4.411 4.411 0.000 RESID 89 (S): C 175.066 175.066 175.578 -0.512 RESID 89 (S): CA 57.363 57.363 58.198 -0.835 RESID 89 (S): CB 62.483 62.483 64.577 -2.094 RESID 89 (S): H 8.640 8.640 7.960 0.680 RESID 90 (L): N 123.210 123.210 124.103 -0.893 RESID 90 (L): HA 3.975 3.975 4.001 -0.026 RESID 90 (L): C 179.434 179.434 178.021 1.413 RESID 90 (L): CA 58.343 58.343 58.577 -0.234 RESID 90 (L): CB 41.364 41.364 41.496 -0.132 RESID 90 (L): H 8.976 8.976 8.815 0.161 RESID 91 (S): N 115.789 115.789 112.539 3.250 RESID 91 (S): HA 4.149 4.149 4.196 -0.047 RESID 91 (S): C 177.325 177.325 176.640 0.685 RESID 91 (S): CA 61.794 61.794 62.261 -0.467 RESID 91 (S): CB 62.276 62.276 62.096 0.180 RESID 91 (S): H 8.612 8.612 8.567 0.045 RESID 92 (T): N 122.677 122.677 118.811 3.866 RESID 92 (T): HA 3.919 3.919 4.096 -0.177 RESID 92 (T): C 176.162 176.162 176.533 -0.371 RESID 92 (T): CA 66.719 66.719 66.185 0.534 RESID 92 (T): CB 68.236 68.236 68.596 -0.360 RESID 92 (T): H 7.871 7.871 7.342 0.529 RESID 93 (K): N 119.820 119.820 119.984 -0.164 RESID 93 (K): HA 3.569 3.569 4.067 -0.498 RESID 93 (K): CA 60.652 60.652 59.141 1.511 RESID 93 (K): CB 33.728 33.728 31.487 2.241 RESID 93 (K): H 8.263 8.263 8.159 0.104 RESID 94 (T): N 113.759 113.759 117.656 -3.897 RESID 94 (T): HA 3.692 3.692 4.079 -0.387 RESID 94 (T): C 177.033 177.033 176.563 0.470 RESID 94 (T): CA 68.122 68.122 66.931 1.191 RESID 94 (T): CB 68.342 68.342 68.676 -0.334 RESID 94 (T): H 8.448 8.448 7.917 0.531 RESID 95 (S): N 117.547 117.547 117.901 -0.354 RESID 95 (S): HA 4.262 4.262 4.249 0.013 RESID 95 (S): C 177.828 177.828 176.648 1.180 RESID 95 (S): CA 61.758 61.758 62.131 -0.373 RESID 95 (S): CB 62.667 62.667 62.841 -0.174 RESID 95 (S): H 8.173 8.173 7.790 0.383 RESID 96 (S): N 121.366 121.366 119.289 2.077 RESID 96 (S): HA 4.035 4.035 4.258 -0.223 RESID 96 (S): CA 62.467 62.467 62.052 0.415 RESID 96 (S): CB 61.755 61.755 62.833 -1.078 RESID 96 (S): H 8.830 8.830 7.901 0.929 RESID 97 (I): N 121.943 121.943 121.642 0.301 RESID 97 (I): HA 3.809 3.809 3.957 -0.148 RESID 97 (I): C 177.693 177.693 177.793 -0.100 RESID 97 (I): CA 66.042 66.042 65.568 0.474 RESID 97 (I): CB 37.536 37.536 37.791 -0.255 RESID 97 (I): H 8.380 8.380 8.091 0.289 RESID 98 (A): N 122.507 122.507 122.420 0.087 RESID 98 (A): HA 4.040 4.040 4.058 -0.018 RESID 98 (A): C 180.740 180.740 179.714 1.026 RESID 98 (A): CA 56.388 56.388 55.517 0.872 RESID 98 (A): CB 18.154 18.154 18.052 0.102 RESID 98 (A): H 8.624 8.624 8.207 0.417 RESID 99 (S): N 115.850 115.850 114.645 1.205 RESID 99 (S): HA 4.325 4.325 4.221 0.104 RESID 99 (S): C 177.168 177.168 176.608 0.560 RESID 99 (S): CA 61.867 61.867 61.488 0.379 RESID 99 (S): CB 63.200 63.200 63.100 0.100 RESID 99 (S): H 8.667 8.667 8.183 0.484 RESID 100 (A): N 124.410 124.410 124.330 0.080 RESID 100 (A): HA 4.142 4.142 4.042 0.100 RESID 100 (A): CA 55.388 55.388 55.157 0.231 RESID 100 (A): CB 18.627 18.627 18.292 0.335 RESID 100 (A): H 8.744 8.744 8.069 0.675 RESID 101 (M): N 119.346 119.346 118.480 0.866 RESID 101 (M): HA 4.368 4.368 4.383 -0.015 RESID 101 (M): CA 59.163 59.163 57.910 1.253 RESID 101 (M): CB 33.233 33.233 31.936 1.297 RESID 101 (M): H 9.152 9.152 8.998 0.154 RESID 102 (S): N 117.124 117.124 115.021 2.103 RESID 102 (S): HA 4.382 4.382 4.310 0.072 RESID 102 (S): CA 63.424 63.424 62.473 0.951 RESID 102 (S): CB 62.639 62.639 62.845 -0.206 RESID 102 (S): H 8.766 8.766 8.281 0.485 RESID 103 (N): N 118.601 118.601 119.841 -1.240 RESID 103 (N): HA 4.466 4.466 4.562 -0.096 RESID 103 (N): CA 56.639 56.639 55.949 0.690 RESID 103 (N): CB 38.307 38.307 38.622 -0.315 RESID 103 (N): H 8.298 8.298 7.835 0.463 RESID 104 (A): N 122.821 122.821 122.492 0.329 RESID 104 (A): HA 4.239 4.239 3.959 0.280 RESID 104 (A): C 181.701 181.701 179.838 1.863 RESID 104 (A): CA 55.272 55.272 55.020 0.252 RESID 104 (A): CB 18.174 18.174 18.077 0.097 RESID 104 (A): H 7.969 7.969 8.077 -0.108 RESID 105 (F): N 119.585 119.585 118.007 1.578 RESID 105 (F): HA 4.208 4.208 4.472 -0.264 RESID 105 (F): C 179.224 179.224 178.326 0.898 RESID 105 (F): CA 64.122 64.122 61.969 2.153 RESID 105 (F): CB 39.567 39.567 39.087 0.480 RESID 105 (F): H 8.647 8.647 7.983 0.664 RESID 106 (L): N 121.925 121.925 117.664 4.261 RESID 106 (L): HA 3.699 3.699 3.966 -0.267 RESID 106 (L): C 179.074 179.074 179.280 -0.206 RESID 106 (L): CA 59.055 59.055 57.479 1.576 RESID 106 (L): CB 41.462 41.462 41.207 0.255 RESID 106 (L): H 8.450 8.450 7.642 0.808 RESID 107 (Q): N 115.214 115.214 117.254 -2.040 RESID 107 (Q): HA 4.102 4.102 4.306 -0.204 RESID 107 (Q): C 176.822 176.822 177.495 -0.673 RESID 107 (Q): CA 57.586 57.586 57.604 -0.018 RESID 107 (Q): CB 29.279 29.279 28.697 0.582 RESID 107 (Q): H 8.444 8.444 7.894 0.550 RESID 108 (T): N 109.014 109.014 112.647 -3.633 RESID 108 (T): HA 4.369 4.369 4.369 0.000 RESID 108 (T): C 175.952 175.952 176.285 -0.333 RESID 108 (T): CA 63.658 63.658 64.109 -0.451 RESID 108 (T): CB 70.179 70.179 69.323 0.856 RESID 108 (T): H 7.631 7.631 7.797 -0.166 RESID 109 (T): N 110.844 110.844 112.804 -1.960 RESID 109 (T): HA 4.477 4.477 4.403 0.074 RESID 109 (T): C 176.162 176.162 176.216 -0.054 RESID 109 (T): CA 61.728 61.728 62.752 -1.024 RESID 109 (T): CB 70.659 70.659 70.190 0.469 RESID 109 (T): H 8.623 8.623 7.800 0.823 RESID 110 (G): N 109.549 109.549 110.886 -1.337 RESID 110 (G): C 172.889 172.889 173.193 -0.304 RESID 110 (G): CA 45.543 45.543 44.785 0.758 RESID 110 (G): H 8.113 8.113 8.318 -0.205 RESID 111 (V): N 118.903 118.903 119.524 -0.621 RESID 111 (V): HA 4.256 4.256 4.526 -0.270 RESID 111 (V): C 174.421 174.421 173.975 0.446 RESID 111 (V): CA 60.761 60.761 60.212 0.549 RESID 111 (V): CB 35.510 35.510 34.482 1.028 RESID 111 (V): H 7.724 7.724 7.606 0.118 RESID 112 (V): N 124.398 124.398 124.740 -0.342 RESID 112 (V): HA 3.233 3.233 4.113 -0.880 RESID 112 (V): C 174.646 174.646 173.860 0.786 RESID 112 (V): CA 63.735 63.735 59.988 3.747 RESID 112 (V): CB 32.806 32.806 34.696 -1.890 RESID 112 (V): H 8.627 8.627 8.255 0.372 RESID 113 (N): HA 4.569 4.569 4.658 -0.089 RESID 113 (N): CA 51.207 51.207 52.766 -1.559 RESID 113 (N): CB 38.381 38.381 39.216 -0.835 RESID 114 (Q): N 125.364 125.364 127.769 -2.405 RESID 114 (Q): HA 3.940 3.940 4.248 -0.308 RESID 114 (Q): C 174.811 174.811 175.057 -0.246 RESID 114 (Q): CA 59.636 59.636 60.783 -1.147 RESID 114 (Q): CB 26.092 26.092 27.467 -1.375 RESID 114 (Q): H 8.731 8.731 8.890 -0.159 RESID 115 (P): HA 4.268 4.268 4.154 0.114 RESID 115 (P): CA 66.661 66.661 66.220 0.441 RESID 115 (P): CB 31.197 31.197 31.331 -0.133 RESID 116 (F): N 118.102 118.102 119.017 -0.915 RESID 116 (F): HA 4.261 4.261 4.149 0.112 RESID 116 (F): C 176.597 176.597 177.332 -0.735 RESID 116 (F): CA 61.290 61.290 61.798 -0.508 RESID 116 (F): CB 39.580 39.580 39.268 0.312 RESID 116 (F): H 7.712 7.712 8.650 -0.938 RESID 117 (I): N 118.950 118.950 118.345 0.605 RESID 117 (I): HA 3.654 3.654 3.797 -0.143 RESID 117 (I): C 178.789 178.789 178.310 0.479 RESID 117 (I): CA 64.640 64.640 63.824 0.816 RESID 117 (I): CB 36.514 36.514 36.549 -0.035 RESID 117 (I): H 7.747 7.747 7.733 0.014 RESID 118 (N): N 119.204 119.204 118.904 0.300 RESID 118 (N): HA 4.367 4.367 4.494 -0.127 RESID 118 (N): C 177.033 177.033 178.278 -1.245 RESID 118 (N): CA 55.781 55.781 55.902 -0.121 RESID 118 (N): CB 37.485 37.485 37.943 -0.458 RESID 118 (N): H 8.847 8.847 8.250 0.597 RESID 119 (E): N 120.684 120.684 120.011 0.673 RESID 119 (E): HA 3.965 3.965 4.049 -0.084 RESID 119 (E): C 178.564 178.564 178.593 -0.029 RESID 119 (E): CA 59.114 59.114 58.602 0.512 RESID 119 (E): CB 28.518 28.518 28.834 -0.316 RESID 119 (E): H 8.081 8.081 7.820 0.261 RESID 120 (I): N 118.037 118.037 118.170 -0.133 RESID 120 (I): HA 3.572 3.572 3.826 -0.254 RESID 120 (I): C 178.279 178.279 177.994 0.285 RESID 120 (I): CA 63.098 63.098 64.077 -0.979 RESID 120 (I): CB 35.252 35.252 36.445 -1.193 RESID 120 (I): H 7.948 7.948 7.637 0.311 RESID 121 (T): N 113.671 113.671 111.187 2.484 RESID 121 (T): HA 3.804 3.804 4.077 -0.273 RESID 121 (T): C 177.258 177.258 176.548 0.710 RESID 121 (T): CA 66.771 66.771 65.740 1.031 RESID 121 (T): CB 68.293 68.293 68.275 0.018 RESID 121 (T): H 8.345 8.345 7.636 0.709 RESID 122 (Q): N 121.849 121.849 120.539 1.310 RESID 122 (Q): HA 3.999 3.999 4.068 -0.069 RESID 122 (Q): C 179.014 179.014 178.041 0.973 RESID 122 (Q): CA 58.766 58.766 58.377 0.389 RESID 122 (Q): CB 28.432 28.432 28.346 0.086 RESID 122 (Q): H 7.589 7.589 7.367 0.222 RESID 123 (L): N 120.855 120.855 120.257 0.598 RESID 123 (L): HA 3.418 3.418 3.690 -0.272 RESID 123 (L): C 178.354 178.354 178.689 -0.335 RESID 123 (L): CA 57.816 57.816 57.859 -0.043 RESID 123 (L): CB 40.851 40.851 41.649 -0.798 RESID 123 (L): H 8.081 8.081 7.518 0.563 RESID 124 (V): N 115.864 115.864 116.736 -0.872 RESID 124 (V): HA 3.350 3.350 3.921 -0.571 RESID 124 (V): C 177.453 177.453 178.467 -1.014 RESID 124 (V): CA 67.473 67.473 65.540 1.933 RESID 124 (V): CB 31.606 31.606 30.724 0.882 RESID 124 (V): H 7.574 7.574 7.661 -0.087 RESID 125 (S): N 110.334 110.334 112.370 -2.036 RESID 125 (S): HA 4.054 4.054 4.392 -0.338 RESID 125 (S): C 175.937 175.937 175.048 0.889 RESID 125 (S): CA 61.763 61.763 59.389 2.374 RESID 125 (S): CB 62.864 62.864 62.783 0.081 RESID 125 (S): H 6.950 6.950 7.522 -0.572 RESID 126 (M): N 121.750 121.750 116.427 5.323 RESID 126 (M): HA 3.951 3.951 4.558 -0.607 RESID 126 (M): C 179.254 179.254 177.760 1.494 RESID 126 (M): CA 59.246 59.246 57.776 1.470 RESID 126 (M): CB 33.265 33.265 33.266 -0.001 RESID 126 (M): H 8.113 8.113 7.506 0.607 RESID 127 (F): N 118.909 118.909 119.133 -0.224 RESID 127 (F): HA 4.643 4.643 4.244 0.399 RESID 127 (F): C 178.128 178.128 177.564 0.564 RESID 127 (F): CA 56.759 56.759 60.658 -3.899 RESID 127 (F): CB 37.061 37.061 37.767 -0.706 RESID 127 (F): H 8.791 8.791 7.948 0.843 RESID 128 (A): N 122.620 122.620 121.379 1.241 RESID 128 (A): HA 4.176 4.176 4.082 0.094 RESID 128 (A): C 178.789 178.789 178.831 -0.042 RESID 128 (A): CA 54.665 54.665 54.663 0.002 RESID 128 (A): CB 19.165 19.165 18.489 0.676 RESID 128 (A): H 8.235 8.235 8.018 0.217 RESID 129 (Q): N 116.507 116.507 116.795 -0.288 RESID 129 (Q): HA 4.225 4.225 4.248 -0.023 RESID 129 (Q): C 177.258 177.258 178.006 -0.748 RESID 129 (Q): CA 57.018 57.018 57.117 -0.099 RESID 129 (Q): CB 29.125 29.125 28.467 0.658 RESID 129 (Q): H 7.715 7.715 7.720 -0.005 RESID 130 (A): N 122.020 122.020 121.483 0.537 RESID 130 (A): HA 4.220 4.220 4.099 0.121 RESID 130 (A): C 178.564 178.564 178.467 0.097 RESID 130 (A): CA 53.806 53.806 54.017 -0.210 RESID 130 (A): CB 18.960 18.960 18.894 0.066 RESID 130 (A): H 7.775 7.775 7.486 0.289 RESID 131 (G): N 106.006 106.006 104.297 1.709 RESID 131 (G): C 173.970 173.970 175.327 -1.357 RESID 131 (G): CA 46.113 46.113 46.164 -0.051 RESID 131 (G): H 8.110 8.110 8.246 -0.136 RESID 132 (M): N 118.637 118.637 117.785 0.852 RESID 132 (M): HA 4.401 4.401 4.447 -0.046 RESID 132 (M): C 175.952 175.952 176.137 -0.185 RESID 132 (M): CA 56.375 56.375 56.529 -0.154 RESID 132 (M): CB 32.939 32.939 30.917 2.022 RESID 132 (M): H 7.945 7.945 8.230 -0.285 RESID 133 (N): N 117.955 117.955 117.124 0.831 RESID 133 (N): HA 4.771 4.771 4.585 0.186 RESID 133 (N): C 174.646 174.646 175.950 -1.304 RESID 133 (N): CA 53.488 53.488 53.998 -0.510 RESID 133 (N): CB 39.376 39.376 37.839 1.537 RESID 133 (N): H 8.283 8.283 7.974 0.309 RESID 134 (D): N 120.891 120.891 121.469 -0.578 RESID 134 (D): HA 4.619 4.619 4.476 0.143 RESID 134 (D): C 176.162 176.162 177.082 -0.920 RESID 134 (D): CA 54.401 54.401 55.296 -0.895 RESID 134 (D): CB 41.173 41.173 41.459 -0.286 RESID 134 (D): H 8.192 8.192 7.574 0.618 RESID 135 (V): N 119.737 119.737 115.365 4.372 RESID 135 (V): HA 4.180 4.180 3.650 0.530 RESID 135 (V): C 176.162 176.162 174.939 1.223 RESID 135 (V): CA 62.146 62.146 63.398 -1.252 RESID 135 (V): CB 32.730 32.730 29.963 2.767 RESID 135 (V): H 8.056 8.056 8.240 -0.184 RESID 136 (S): N 119.689 119.689 109.993 9.696 RESID 136 (S): HA 4.427 4.427 4.104 0.323 RESID 136 (S): C 173.325 173.325 174.363 -1.038 RESID 136 (S): CA 58.351 58.351 59.674 -1.323 RESID 136 (S): CB 64.031 64.031 61.270 2.761 RESID 136 (S): H 8.355 8.355 8.629 -0.274 N HA C CA CB H RESID 4 (N): -3.181 -0.062 ----- 0.318 -0.233 -0.246 RESID 5 (S): -0.817 -0.375 ----- 0.626 -0.420 -0.324 RESID 6 (H): -3.561 -0.010 ----- 0.945 -2.610 -0.091 RESID 7 (T): -3.230 -0.098 -0.332 -0.645 1.451 -0.214 RESID 8 (T): -3.446 -0.082 -0.352 0.719 -7.622 0.559 RESID 9 (P): ----- -0.259 ----- -1.166 -0.264 ----- RESID 10 (W): -2.139 -0.368 -0.530 0.596 -0.880 -0.525 RESID 11 (T): -2.698 -0.236 -0.137 0.378 0.385 -0.181 RESID 12 (N): -1.397 -0.297 -0.179 1.212 -0.812 -0.391 RESID 13 (P): ----- -0.489 ----- 2.322 0.918 ----- RESID 14 (G): 1.703 ----- 2.126 1.946 ----- 0.009 RESID 15 (L): 1.350 -0.673 0.829 1.942 -0.616 0.295 RESID 16 (A): -0.933 -0.104 0.515 0.957 0.444 -0.129 RESID 17 (E): 2.024 -0.278 0.250 0.817 -0.368 -0.537 RESID 18 (N): -0.008 -0.216 1.973 1.618 -0.488 0.185 RESID 19 (F): 0.302 -0.196 0.004 0.096 0.531 1.358 RESID 20 (M): 3.088 -0.415 1.310 2.634 3.321 -0.337 RESID 21 (N): -4.554 -0.029 0.372 -0.414 -0.271 0.382 RESID 22 (S): 2.038 -0.428 2.245 1.656 -0.092 0.290 RESID 23 (F): 1.396 -0.449 -1.510 1.569 -1.214 0.896 RESID 24 (M): 1.048 0.385 2.433 -0.813 -0.654 -0.111 RESID 25 (Q): -0.744 -0.130 2.279 0.620 0.420 0.181 RESID 26 (G): 0.737 ----- 1.136 2.055 ----- 0.213 RESID 27 (L): -0.797 -0.344 0.585 0.723 0.074 0.950 RESID 28 (S): -3.432 -0.278 -0.754 1.615 0.717 -0.291 RESID 29 (S): -1.133 0.147 -0.225 -0.136 0.207 -0.189 RESID 30 (M): -0.424 -0.054 -1.144 1.418 0.571 0.132 RESID 31 (P): ----- 0.216 ----- -0.843 0.905 ----- RESID 32 (G): -1.722 ----- -1.726 -0.410 ----- 0.287 RESID 33 (F): -2.606 0.511 1.795 -0.532 1.320 0.725 RESID 34 (T): 1.053 -0.157 -0.158 0.265 -0.445 0.516 RESID 35 (A): -1.305 -0.034 1.059 0.610 -0.426 0.348 RESID 36 (S): 1.219 -0.040 0.504 0.846 -0.371 0.157 RESID 37 (Q): 2.365 -0.506 2.884 2.433 -0.756 -0.279 RESID 38 (L): 0.011 -0.478 2.377 3.716 1.903 0.913 RESID 39 (D): -0.484 -0.352 2.306 0.924 -0.979 0.442 RESID 40 (D): 4.013 -0.230 1.465 1.689 -1.641 0.404 RESID 41 (M): 2.293 -0.810 -0.377 2.138 1.725 0.871 RESID 42 (S): -1.103 -0.276 1.121 1.439 -0.027 0.709 RESID 43 (T): -1.248 -0.095 0.578 0.521 0.848 0.857 RESID 44 (I): 0.756 -0.320 0.522 -0.597 -1.571 0.366 RESID 45 (A): 1.429 0.199 -0.010 1.280 -0.124 1.332 RESID 46 (Q): 0.223 -0.127 0.876 1.104 -0.193 0.220 RESID 47 (S): -1.438 -0.138 0.903 1.206 -0.167 0.086 RESID 48 (M): 0.621 0.066 -0.524 0.734 0.554 0.289 RESID 49 (V): 6.190 -0.300 0.326 1.725 1.183 1.077 RESID 50 (Q): -1.352 -0.099 0.987 -0.440 -0.376 0.459 RESID 51 (S): 0.542 -0.380 -0.165 0.006 0.259 0.346 RESID 52 (I): 0.265 -0.189 0.918 0.956 -0.166 -0.185 RESID 53 (Q): 0.476 -0.119 0.578 0.207 -0.293 -0.132 RESID 54 (S): -1.894 0.056 0.197 -0.599 -0.173 0.706 RESID 55 (L): -0.636 -0.049 0.987 0.237 1.053 -0.262 RESID 56 (A): 0.069 -0.029 0.435 0.397 -0.238 0.649 RESID 57 (A): 3.021 -0.025 0.845 0.768 -0.581 0.358 RESID 58 (Q): -2.684 -0.103 0.899 1.085 1.648 0.098 RESID 59 (G): 0.790 ----- -0.356 0.994 ----- 0.314 RESID 60 (R): -0.456 0.092 -0.367 0.571 2.301 -0.337 RESID 61 (T): -6.271 -0.227 -0.267 0.059 0.107 0.054 RESID 62 (S): -3.819 0.092 -0.064 1.027 -0.813 -0.841 RESID 63 (P): ----- 0.070 ----- 0.770 0.251 ----- RESID 64 (N): -0.863 -0.100 ----- 0.709 0.152 -0.145 RESID 65 (K): -0.645 -0.369 0.154 2.470 0.665 0.532 RESID 66 (L): -2.489 -0.010 0.944 0.617 -0.209 0.442 RESID 67 (Q): 6.004 -0.190 0.534 1.584 0.277 1.629 RESID 68 (A): -1.086 -0.193 1.301 0.468 0.125 -0.186 RESID 69 (L): 4.139 -0.175 1.076 1.792 1.065 0.719 RESID 70 (N): 1.143 -0.276 0.641 1.881 0.157 0.536 RESID 71 (M): -0.965 0.485 0.163 -0.329 -1.478 0.000 RESID 72 (A): 3.922 0.282 0.301 -0.486 0.662 -0.007 RESID 73 (F): -0.763 -0.126 0.721 0.901 0.212 0.502 RESID 74 (A): 0.868 -0.463 -0.124 0.831 0.850 0.327 RESID 75 (S): -1.979 -0.367 ----- 0.589 -0.086 0.564 RESID 76 (S): 0.489 -0.414 ----- 1.436 0.721 0.283 RESID 77 (M): 1.510 0.203 0.080 0.547 1.611 -0.453 RESID 78 (A): -2.279 -0.304 -1.117 -0.213 0.741 0.454 RESID 79 (E): -0.821 0.029 -0.064 0.753 0.723 0.558 RESID 80 (I): 0.992 -0.068 0.958 0.303 0.106 0.011 RESID 81 (A): -2.495 0.037 -1.887 -0.231 0.854 0.322 RESID 82 (A): -5.854 0.058 -1.980 -1.439 2.626 -0.527 RESID 83 (S): -3.094 0.048 -0.743 -0.300 1.272 -0.057 RESID 84 (E): 0.048 0.068 1.661 0.716 -2.191 -0.651 RESID 85 (E): 7.825 -0.281 1.107 1.590 -2.191 0.143 RESID 86 (G): 2.205 ----- 0.931 -0.635 ----- 0.062 RESID 87 (G): -4.200 ----- 0.634 -0.547 ----- -0.341 RESID 88 (G): 1.585 ----- -0.005 1.214 ----- 1.047 RESID 89 (S): -5.136 0.000 -0.512 -0.835 -2.094 0.680 RESID 90 (L): -0.893 -0.026 1.413 -0.234 -0.132 0.161 RESID 91 (S): 3.250 -0.047 0.685 -0.467 0.180 0.045 RESID 92 (T): 3.866 -0.177 -0.371 0.534 -0.360 0.529 RESID 93 (K): -0.164 -0.498 ----- 1.511 2.241 0.104 RESID 94 (T): -3.897 -0.387 0.470 1.191 -0.334 0.531 RESID 95 (S): -0.354 0.013 1.180 -0.373 -0.174 0.383 RESID 96 (S): 2.077 -0.223 ----- 0.415 -1.078 0.929 RESID 97 (I): 0.301 -0.148 -0.100 0.474 -0.255 0.289 RESID 98 (A): 0.087 -0.018 1.026 0.872 0.102 0.417 RESID 99 (S): 1.205 0.104 0.560 0.379 0.100 0.484 RESID 100 (A): 0.080 0.100 ----- 0.231 0.335 0.675 RESID 101 (M): 0.866 -0.015 ----- 1.253 1.297 0.154 RESID 102 (S): 2.103 0.072 ----- 0.951 -0.206 0.485 RESID 103 (N): -1.240 -0.096 ----- 0.690 -0.315 0.463 RESID 104 (A): 0.329 0.280 1.863 0.252 0.097 -0.108 RESID 105 (F): 1.578 -0.264 0.898 2.153 0.480 0.664 RESID 106 (L): 4.261 -0.267 -0.206 1.576 0.255 0.808 RESID 107 (Q): -2.040 -0.204 -0.673 -0.018 0.582 0.550 RESID 108 (T): -3.633 0.000 -0.333 -0.451 0.856 -0.166 RESID 109 (T): -1.960 0.074 -0.054 -1.024 0.469 0.823 RESID 110 (G): -1.337 ----- -0.304 0.758 ----- -0.205 RESID 111 (V): -0.621 -0.270 0.446 0.549 1.028 0.118 RESID 112 (V): -0.342 -0.880 0.786 3.747 -1.890 0.372 RESID 113 (N): ----- -0.089 ----- -1.559 -0.835 ----- RESID 114 (Q): -2.405 -0.308 -0.246 -1.147 -1.375 -0.159 RESID 115 (P): ----- 0.114 ----- 0.441 -0.133 ----- RESID 116 (F): -0.915 0.112 -0.735 -0.508 0.312 -0.938 RESID 117 (I): 0.605 -0.143 0.479 0.816 -0.035 0.014 RESID 118 (N): 0.300 -0.127 -1.245 -0.121 -0.458 0.597 RESID 119 (E): 0.673 -0.084 -0.029 0.512 -0.316 0.261 RESID 120 (I): -0.133 -0.254 0.285 -0.979 -1.193 0.311 RESID 121 (T): 2.484 -0.273 0.710 1.031 0.018 0.709 RESID 122 (Q): 1.310 -0.069 0.973 0.389 0.086 0.222 RESID 123 (L): 0.598 -0.272 -0.335 -0.043 -0.798 0.563 RESID 124 (V): -0.872 -0.571 -1.014 1.933 0.882 -0.087 RESID 125 (S): -2.036 -0.338 0.889 2.374 0.081 -0.572 RESID 126 (M): 5.323 -0.607 1.494 1.470 -0.001 0.607 RESID 127 (F): -0.224 0.399 0.564 -3.899 -0.706 0.843 RESID 128 (A): 1.241 0.094 -0.042 0.002 0.676 0.217 RESID 129 (Q): -0.288 -0.023 -0.748 -0.099 0.658 -0.005 RESID 130 (A): 0.537 0.121 0.097 -0.210 0.066 0.289 RESID 131 (G): 1.709 ----- -1.357 -0.051 ----- -0.136 RESID 132 (M): 0.852 -0.046 -0.185 -0.154 2.022 -0.285 RESID 133 (N): 0.831 0.186 -1.304 -0.510 1.537 0.309 RESID 134 (D): -0.578 0.143 -0.920 -0.895 -0.286 0.618 RESID 135 (V): 4.372 0.530 1.223 -1.252 2.767 -0.184 RESID 136 (S): 9.696 0.323 -1.038 -1.323 2.761 -0.274 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 128 Average Difference: -0.033 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 144 Average Difference: 0.103 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 115 Average Difference: -0.339 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 134 Average Difference: -0.547 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 124 Average Difference: -0.087 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 128 Average Difference: -0.239 +/- 0.453 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 109.582 1.414 RESID 3 (G): CA 45.476 45.476 44.430 1.046 RESID 3 (G): H 8.591 8.591 8.196 0.395 RESID 4 (N): N 118.637 118.637 120.662 -2.025 RESID 4 (N): HA 4.728 4.728 4.819 -0.091 RESID 4 (N): CA 53.170 53.170 53.410 -0.240 RESID 4 (N): CB 39.064 39.064 39.069 -0.005 RESID 4 (N): H 8.318 8.318 8.456 -0.138 RESID 5 (S): N 116.285 116.285 117.161 -0.876 RESID 5 (S): HA 4.352 4.352 4.303 0.049 RESID 5 (S): CA 58.593 58.593 59.377 -0.784 RESID 5 (S): CB 63.633 63.633 63.039 0.594 RESID 5 (S): H 8.280 8.280 8.105 0.175 RESID 6 (H): N 119.777 119.777 123.461 -3.684 RESID 6 (H): HA 4.738 4.738 4.717 0.021 RESID 6 (H): CA 55.344 55.344 55.210 0.134 RESID 6 (H): CB 29.328 29.328 32.138 -2.810 RESID 6 (H): H 8.460 8.460 8.413 0.047 RESID 7 (T): N 115.111 115.111 115.808 -0.697 RESID 7 (T): HA 4.217 4.217 4.488 -0.271 RESID 7 (T): C 173.970 173.970 173.741 0.229 RESID 7 (T): CA 62.118 62.118 61.101 1.017 RESID 7 (T): CB 69.871 69.871 68.915 0.956 RESID 7 (T): H 8.202 8.202 8.380 -0.178 RESID 8 (T): N 113.695 113.695 115.809 -2.114 RESID 8 (T): HA 4.439 4.439 4.444 -0.005 RESID 8 (T): C 172.664 172.664 172.444 0.220 RESID 8 (T): CA 58.847 58.847 58.612 0.235 RESID 8 (T): CB 62.183 62.183 69.241 -7.058 RESID 8 (T): H 8.113 8.113 7.711 0.402 RESID 9 (P): HA 3.965 3.965 4.278 -0.313 RESID 9 (P): CA 63.436 63.436 64.011 -0.575 RESID 9 (P): CB 31.171 31.171 30.992 0.179 RESID 10 (W): N 108.872 108.872 111.712 -2.840 RESID 10 (W): HA 4.589 4.589 4.934 -0.345 RESID 10 (W): C 175.817 175.817 175.547 0.270 RESID 10 (W): CA 55.172 55.172 55.284 -0.112 RESID 10 (W): CB 26.975 26.975 28.458 -1.483 RESID 10 (W): H 6.511 6.511 7.150 -0.639 RESID 11 (T): N 113.736 113.736 117.751 -4.015 RESID 11 (T): HA 3.899 3.899 4.169 -0.270 RESID 11 (T): C 173.970 173.970 174.218 -0.248 RESID 11 (T): CA 65.731 65.731 65.323 0.408 RESID 11 (T): CB 69.609 69.609 68.917 0.692 RESID 11 (T): H 7.310 7.310 7.607 -0.297 RESID 12 (N): N 112.814 112.814 115.707 -2.893 RESID 12 (N): HA 4.672 4.672 5.045 -0.373 RESID 12 (N): C 172.889 172.889 172.988 -0.099 RESID 12 (N): CA 52.128 52.128 51.647 0.481 RESID 12 (N): CB 38.699 38.699 38.480 0.219 RESID 12 (N): H 7.234 7.234 7.548 -0.314 RESID 13 (P): HA 4.082 4.082 4.252 -0.170 RESID 13 (P): CA 65.642 65.642 65.504 0.138 RESID 13 (P): CB 32.053 32.053 31.797 0.256 RESID 14 (G): N 107.424 107.424 103.222 4.202 RESID 14 (G): C 175.952 175.952 174.227 1.725 RESID 14 (G): CA 47.190 47.190 44.895 2.295 RESID 14 (G): H 8.288 8.288 8.337 -0.049 RESID 15 (L): N 122.906 122.906 118.971 3.935 RESID 15 (L): HA 4.030 4.030 4.433 -0.403 RESID 15 (L): C 178.564 178.564 176.985 1.579 RESID 15 (L): CA 57.876 57.876 55.111 2.765 RESID 15 (L): CB 42.316 42.316 43.786 -1.470 RESID 15 (L): H 7.956 7.956 7.636 0.320 RESID 16 (A): N 122.949 122.949 123.725 -0.776 RESID 16 (A): HA 4.105 4.105 4.365 -0.260 RESID 16 (A): C 179.104 179.104 179.413 -0.309 RESID 16 (A): CA 55.980 55.980 55.155 0.825 RESID 16 (A): CB 19.135 19.135 19.004 0.131 RESID 16 (A): H 7.598 7.598 7.540 0.058 RESID 17 (E): N 116.632 116.632 115.964 0.668 RESID 17 (E): HA 3.820 3.820 4.108 -0.288 RESID 17 (E): C 177.993 177.993 178.679 -0.686 RESID 17 (E): CA 59.049 59.049 58.267 0.782 RESID 17 (E): CB 28.721 28.721 28.798 -0.077 RESID 17 (E): H 8.097 8.097 7.707 0.390 RESID 18 (N): N 117.645 117.645 117.956 -0.311 RESID 18 (N): HA 4.427 4.427 4.516 -0.089 RESID 18 (N): C 178.347 178.347 176.544 1.803 RESID 18 (N): CA 56.094 56.094 56.174 -0.080 RESID 18 (N): CB 38.124 38.124 38.599 -0.475 RESID 18 (N): H 8.196 8.196 8.221 -0.025 RESID 19 (F): N 123.188 123.188 122.152 1.036 RESID 19 (F): HA 3.951 3.951 4.138 -0.187 RESID 19 (F): C 176.837 176.837 176.991 -0.154 RESID 19 (F): CA 61.897 61.897 62.229 -0.332 RESID 19 (F): CB 39.729 39.729 38.831 0.898 RESID 19 (F): H 8.868 8.868 7.422 1.446 RESID 20 (M): N 118.140 118.140 116.517 1.623 RESID 20 (M): HA 3.303 3.303 3.660 -0.357 RESID 20 (M): C 178.924 178.924 178.288 0.636 RESID 20 (M): CA 60.043 60.043 58.693 1.351 RESID 20 (M): CB 33.527 33.527 31.254 2.273 RESID 20 (M): H 7.644 7.644 8.136 -0.492 RESID 21 (N): N 116.213 116.213 118.836 -2.623 RESID 21 (N): HA 4.453 4.453 4.419 0.034 RESID 21 (N): C 178.249 178.249 177.907 0.342 RESID 21 (N): CA 55.949 55.949 56.494 -0.545 RESID 21 (N): CB 38.097 38.097 38.230 -0.133 RESID 21 (N): H 8.169 8.169 7.660 0.509 RESID 22 (S): N 117.086 117.086 116.414 0.672 RESID 22 (S): HA 4.152 4.152 4.439 -0.287 RESID 22 (S): C 178.143 178.143 176.553 1.590 RESID 22 (S): CA 62.154 62.154 61.416 0.738 RESID 22 (S): CB 62.709 62.709 62.932 -0.223 RESID 22 (S): H 8.650 8.650 8.518 0.132 RESID 23 (F): N 124.044 124.044 124.988 -0.944 RESID 23 (F): HA 3.868 3.868 4.465 -0.597 RESID 23 (F): C 175.652 175.652 176.941 -1.289 RESID 23 (F): CA 62.118 62.118 60.763 1.355 RESID 23 (F): CB 38.250 38.250 39.216 -0.966 RESID 23 (F): H 8.394 8.394 8.326 0.068 RESID 24 (M): N 117.794 117.794 117.816 -0.022 RESID 24 (M): HA 4.177 4.177 3.774 0.403 RESID 24 (M): C 179.797 179.797 178.783 1.014 RESID 24 (M): CA 56.498 56.498 56.968 -0.470 RESID 24 (M): CB 31.903 31.903 31.137 0.765 RESID 24 (M): H 7.781 7.781 8.513 -0.732 RESID 25 (Q): N 119.477 119.477 118.396 1.081 RESID 25 (Q): HA 3.964 3.964 4.002 -0.038 RESID 25 (Q): C 179.870 179.870 178.464 1.406 RESID 25 (Q): CA 58.748 58.748 58.343 0.405 RESID 25 (Q): CB 28.384 28.384 28.385 -0.001 RESID 25 (Q): H 8.233 8.233 8.140 0.093 RESID 26 (G): N 107.052 107.052 107.287 -0.235 RESID 26 (G): C 176.387 176.387 175.832 0.555 RESID 26 (G): CA 46.673 46.673 45.988 0.685 RESID 26 (G): H 7.936 7.936 7.698 0.238 RESID 27 (L): N 122.471 122.471 122.928 -0.457 RESID 27 (L): HA 3.718 3.718 3.914 -0.196 RESID 27 (L): C 178.564 178.564 178.409 0.155 RESID 27 (L): CA 57.193 57.193 56.063 1.130 RESID 27 (L): CB 41.693 41.693 41.247 0.446 RESID 27 (L): H 8.157 8.157 8.293 -0.136 RESID 28 (S): N 109.215 109.215 114.090 -4.875 RESID 28 (S): HA 4.064 4.064 4.194 -0.130 RESID 28 (S): C 174.421 174.421 175.289 -0.868 RESID 28 (S): CA 61.444 61.444 60.458 0.986 RESID 28 (S): CB 63.210 63.210 62.880 0.330 RESID 28 (S): H 7.469 7.469 7.984 -0.515 RESID 29 (S): N 114.308 114.308 114.976 -0.668 RESID 29 (S): HA 4.667 4.667 4.547 0.120 RESID 29 (S): C 173.970 173.970 173.424 0.546 RESID 29 (S): CA 57.914 57.914 58.136 -0.222 RESID 29 (S): CB 64.359 64.359 63.578 0.781 RESID 29 (S): H 7.383 7.383 7.532 -0.149 RESID 30 (M): N 122.604 122.604 122.486 0.118 RESID 30 (M): HA 4.882 4.882 4.937 -0.055 RESID 30 (M): C 174.195 174.195 175.602 -1.407 RESID 30 (M): CA 53.753 53.753 51.993 1.760 RESID 30 (M): CB 32.013 32.013 31.123 0.890 RESID 30 (M): H 7.804 7.804 7.618 0.186 RESID 31 (P): HA 4.666 4.666 4.503 0.163 RESID 31 (P): CA 63.697 63.697 64.341 -0.644 RESID 31 (P): CB 32.953 32.953 32.177 0.776 RESID 32 (G): N 104.648 104.648 106.293 -1.645 RESID 32 (G): C 172.454 172.454 173.837 -1.383 RESID 32 (G): CA 45.421 45.421 44.791 0.630 RESID 32 (G): H 8.363 8.363 7.856 0.507 RESID 33 (F): N 116.917 116.917 119.527 -2.610 RESID 33 (F): HA 5.287 5.287 4.844 0.443 RESID 33 (F): C 176.387 176.387 175.448 0.939 RESID 33 (F): CA 56.902 56.902 56.948 -0.046 RESID 33 (F): CB 42.290 42.290 42.372 -0.082 RESID 33 (F): H 8.118 8.118 7.431 0.687 RESID 34 (T): N 113.457 113.457 115.335 -1.878 RESID 34 (T): HA 4.494 4.494 4.620 -0.126 RESID 34 (T): C 175.066 175.066 175.160 -0.094 RESID 34 (T): CA 59.946 59.946 60.099 -0.153 RESID 34 (T): CB 70.967 70.967 70.177 0.790 RESID 34 (T): H 8.727 8.727 8.247 0.480 RESID 35 (A): N 122.737 122.737 123.263 -0.526 RESID 35 (A): HA 4.085 4.085 4.314 -0.229 RESID 35 (A): C 180.755 180.755 179.454 1.301 RESID 35 (A): CA 55.523 55.523 54.411 1.112 RESID 35 (A): CB 18.070 18.070 18.535 -0.465 RESID 35 (A): H 8.913 8.913 8.596 0.317 RESID 36 (S): N 113.331 113.331 113.900 -0.569 RESID 36 (S): HA 4.244 4.244 4.322 -0.078 RESID 36 (S): C 177.033 177.033 177.074 -0.041 RESID 36 (S): CA 61.453 61.453 60.621 0.832 RESID 36 (S): CB 62.529 62.529 63.189 -0.660 RESID 36 (S): H 8.347 8.347 8.165 0.182 RESID 37 (Q): N 122.548 122.548 122.728 -0.180 RESID 37 (Q): HA 4.059 4.059 4.369 -0.310 RESID 37 (Q): C 179.149 179.149 178.068 1.081 RESID 37 (Q): CA 58.967 58.967 58.504 0.463 RESID 37 (Q): CB 28.021 28.021 28.373 -0.352 RESID 37 (Q): H 7.500 7.500 8.218 -0.718 RESID 38 (L): N 117.948 117.948 118.899 -0.951 RESID 38 (L): HA 3.892 3.892 4.111 -0.219 RESID 38 (L): C 179.675 179.675 178.475 1.200 RESID 38 (L): CA 57.959 57.959 57.394 0.565 RESID 38 (L): CB 41.493 41.493 41.101 0.392 RESID 38 (L): H 8.217 8.217 7.753 0.464 RESID 39 (D): N 120.923 120.923 120.260 0.663 RESID 39 (D): HA 4.411 4.411 4.434 -0.023 RESID 39 (D): C 179.224 179.224 178.179 1.045 RESID 39 (D): CA 57.606 57.606 57.694 -0.088 RESID 39 (D): CB 41.828 41.828 41.250 0.578 RESID 39 (D): H 8.192 8.192 7.995 0.197 RESID 40 (D): N 123.608 123.608 120.557 3.051 RESID 40 (D): HA 4.217 4.217 4.382 -0.165 RESID 40 (D): C 179.600 179.600 178.716 0.884 RESID 40 (D): CA 58.640 58.640 57.565 1.075 RESID 40 (D): CB 39.312 39.312 40.942 -1.630 RESID 40 (D): H 8.366 8.366 7.667 0.699 RESID 41 (M): N 118.772 118.772 116.713 2.059 RESID 41 (M): HA 3.638 3.638 4.297 -0.659 RESID 41 (M): C 177.693 177.693 178.328 -0.635 RESID 41 (M): CA 60.513 60.513 59.375 1.138 RESID 41 (M): CB 34.320 34.320 32.171 2.149 RESID 41 (M): H 8.423 8.423 7.933 0.490 RESID 42 (S): N 115.040 115.040 116.736 -1.696 RESID 42 (S): HA 4.168 4.168 4.224 -0.056 RESID 42 (S): C 177.483 177.483 176.711 0.772 RESID 42 (S): CA 61.923 61.923 62.336 -0.413 RESID 42 (S): CB 63.084 63.084 62.998 0.086 RESID 42 (S): H 8.901 8.901 8.018 0.883 RESID 43 (T): N 118.747 118.747 119.108 -0.361 RESID 43 (T): HA 3.914 3.914 4.110 -0.196 RESID 43 (T): C 177.258 177.258 176.977 0.281 RESID 43 (T): CA 67.017 67.017 67.165 -0.148 RESID 43 (T): CB 69.500 69.500 68.700 0.800 RESID 43 (T): H 8.479 8.479 8.022 0.457 RESID 44 (I): N 121.898 121.898 122.081 -0.183 RESID 44 (I): HA 3.703 3.703 3.751 -0.048 RESID 44 (I): C 178.564 178.564 177.509 1.055 RESID 44 (I): CA 64.064 64.064 65.311 -1.247 RESID 44 (I): CB 36.209 36.209 37.457 -1.248 RESID 44 (I): H 7.807 7.807 7.999 -0.192 RESID 45 (A): N 124.002 124.002 123.239 0.763 RESID 45 (A): HA 4.042 4.042 3.703 0.339 RESID 45 (A): C 179.404 179.404 179.585 -0.181 RESID 45 (A): CA 56.541 56.541 55.838 0.703 RESID 45 (A): CB 18.458 18.458 18.046 0.412 RESID 45 (A): H 9.145 9.145 8.846 0.299 RESID 46 (Q): N 115.753 115.753 117.558 -1.805 RESID 46 (Q): HA 4.023 4.023 3.996 0.027 RESID 46 (Q): C 179.014 179.014 178.730 0.284 RESID 46 (Q): CA 58.953 58.953 58.653 0.300 RESID 46 (Q): CB 28.400 28.400 28.217 0.183 RESID 46 (Q): H 8.459 8.459 7.917 0.542 RESID 47 (S): N 116.041 116.041 116.625 -0.584 RESID 47 (S): HA 4.258 4.258 4.194 0.064 RESID 47 (S): C 177.483 177.483 176.993 0.490 RESID 47 (S): CA 62.328 62.328 62.018 0.310 RESID 47 (S): CB 63.154 63.154 62.853 0.301 RESID 47 (S): H 7.961 7.961 8.158 -0.197 RESID 48 (M): N 122.349 122.349 120.577 1.772 RESID 48 (M): HA 4.376 4.376 4.313 0.063 RESID 48 (M): C 177.798 177.798 178.132 -0.334 RESID 48 (M): CA 58.198 58.198 57.477 0.721 RESID 48 (M): CB 32.102 32.102 32.039 0.063 RESID 48 (M): H 8.508 8.508 8.275 0.233 RESID 49 (V): N 122.061 122.061 120.912 1.149 RESID 49 (V): HA 3.442 3.442 3.570 -0.128 RESID 49 (V): C 177.910 177.910 178.607 -0.697 RESID 49 (V): CA 67.923 67.923 66.971 0.952 RESID 49 (V): CB 31.759 31.759 31.448 0.311 RESID 49 (V): H 8.541 8.541 8.632 -0.091 RESID 50 (Q): N 118.465 118.465 117.988 0.477 RESID 50 (Q): HA 4.057 4.057 4.083 -0.026 RESID 50 (Q): C 179.449 179.449 178.637 0.812 RESID 50 (Q): CA 59.025 59.025 58.381 0.644 RESID 50 (Q): CB 28.007 28.007 27.991 0.016 RESID 50 (Q): H 8.165 8.165 8.467 -0.302 RESID 51 (S): N 117.659 117.659 117.145 0.514 RESID 51 (S): HA 3.854 3.854 4.163 -0.309 RESID 51 (S): C 176.374 176.374 176.486 -0.112 RESID 51 (S): CA 62.642 62.642 61.786 0.856 RESID 51 (S): CB 63.039 63.039 62.743 0.296 RESID 51 (S): H 8.199 8.199 7.660 0.539 RESID 52 (I): N 122.930 122.930 121.870 1.060 RESID 52 (I): HA 3.380 3.380 3.580 -0.200 RESID 52 (I): C 178.684 178.684 177.943 0.741 RESID 52 (I): CA 66.315 66.315 65.283 1.032 RESID 52 (I): CB 37.548 37.548 37.789 -0.241 RESID 52 (I): H 8.068 8.068 8.326 -0.258 RESID 53 (Q): N 118.774 118.774 118.821 -0.047 RESID 53 (Q): HA 3.913 3.913 3.985 -0.072 RESID 53 (Q): C 179.014 179.014 178.750 0.264 RESID 53 (Q): CA 59.168 59.168 59.130 0.038 RESID 53 (Q): CB 28.017 28.017 28.452 -0.435 RESID 53 (Q): H 8.459 8.459 7.745 0.714 RESID 54 (S): N 115.452 115.452 117.678 -2.226 RESID 54 (S): HA 4.294 4.294 4.188 0.106 RESID 54 (S): C 176.822 176.822 176.590 0.232 RESID 54 (S): CA 61.276 61.276 62.565 -1.289 RESID 54 (S): CB 62.873 62.873 62.826 0.047 RESID 54 (S): H 8.330 8.330 8.262 0.068 RESID 55 (L): N 121.066 121.066 121.336 -0.270 RESID 55 (L): HA 3.981 3.981 4.034 -0.053 RESID 55 (L): C 179.434 179.434 178.657 0.777 RESID 55 (L): CA 57.976 57.976 57.768 0.208 RESID 55 (L): CB 42.606 42.606 41.370 1.236 RESID 55 (L): H 8.211 8.211 8.291 -0.080 RESID 56 (A): N 122.497 122.497 122.130 0.367 RESID 56 (A): HA 4.149 4.149 4.119 0.030 RESID 56 (A): C 180.530 180.530 179.485 1.045 RESID 56 (A): CA 55.069 55.069 54.532 0.537 RESID 56 (A): CB 17.962 17.962 18.261 -0.299 RESID 56 (A): H 8.902 8.902 8.188 0.714 RESID 57 (A): N 122.922 122.922 120.554 2.368 RESID 57 (A): HA 4.157 4.157 4.101 0.056 RESID 57 (A): C 179.344 179.344 179.462 -0.118 RESID 57 (A): CA 54.998 54.998 54.309 0.689 RESID 57 (A): CB 18.029 18.029 18.648 -0.620 RESID 57 (A): H 8.140 8.140 7.950 0.190 RESID 58 (Q): N 113.359 113.359 115.892 -2.533 RESID 58 (Q): HA 4.362 4.362 4.331 0.031 RESID 58 (Q): C 176.612 176.612 176.278 0.334 RESID 58 (Q): CA 55.598 55.598 55.461 0.137 RESID 58 (Q): CB 31.075 31.075 29.417 1.658 RESID 58 (Q): H 7.415 7.415 7.782 -0.367 RESID 59 (G): N 109.012 109.012 107.836 1.176 RESID 59 (G): C 174.856 174.856 174.633 0.223 RESID 59 (G): CA 46.761 46.761 45.853 0.908 RESID 59 (G): H 7.979 7.979 7.725 0.254 RESID 60 (R): N 115.906 115.906 116.663 -0.757 RESID 60 (R): HA 4.602 4.602 4.574 0.028 RESID 60 (R): C 175.847 175.847 176.138 -0.291 RESID 60 (R): CA 55.808 55.808 53.978 1.829 RESID 60 (R): CB 32.406 32.406 30.225 2.181 RESID 60 (R): H 8.126 8.126 8.524 -0.398 RESID 61 (T): N 107.985 107.985 116.034 -8.049 RESID 61 (T): HA 4.125 4.125 4.296 -0.171 RESID 61 (T): C 173.654 173.654 174.057 -0.403 RESID 61 (T): CA 62.194 62.194 63.155 -0.961 RESID 61 (T): CB 69.512 69.512 68.746 0.766 RESID 61 (T): H 7.663 7.663 7.761 -0.098 RESID 62 (S): N 113.733 113.733 121.758 -8.025 RESID 62 (S): HA 4.973 4.973 4.932 0.041 RESID 62 (S): C 173.207 173.207 173.347 -0.140 RESID 62 (S): CA 56.343 56.343 56.145 0.198 RESID 62 (S): CB 63.992 63.992 65.351 -1.359 RESID 62 (S): H 7.057 7.057 7.979 -0.922 RESID 63 (P): HA 4.702 4.702 4.834 -0.132 RESID 63 (P): CA 66.300 66.300 65.731 0.569 RESID 63 (P): CB 32.236 32.236 32.022 0.214 RESID 64 (N): N 114.886 114.886 117.712 -2.826 RESID 64 (N): HA 4.402 4.402 4.380 0.022 RESID 64 (N): CA 56.251 56.251 55.934 0.317 RESID 64 (N): CB 38.037 38.037 37.180 0.857 RESID 64 (N): H 8.642 8.642 8.590 0.052 RESID 65 (K): N 119.774 119.774 121.885 -2.111 RESID 65 (K): HA 3.806 3.806 4.048 -0.242 RESID 65 (K): C 178.999 178.999 179.103 -0.104 RESID 65 (K): CA 60.878 60.878 59.031 1.847 RESID 65 (K): CB 33.237 33.237 31.966 1.271 RESID 65 (K): H 7.882 7.882 7.952 -0.070 RESID 66 (L): N 117.686 117.686 119.530 -1.844 RESID 66 (L): HA 4.022 4.022 3.972 0.050 RESID 66 (L): C 178.928 178.928 178.747 0.181 RESID 66 (L): CA 57.917 57.917 57.862 0.055 RESID 66 (L): CB 41.533 41.533 41.731 -0.198 RESID 66 (L): H 8.666 8.666 8.478 0.188 RESID 67 (Q): N 124.469 124.469 119.404 5.065 RESID 67 (Q): HA 3.292 3.292 3.551 -0.259 RESID 67 (Q): C 178.789 178.789 177.928 0.861 RESID 67 (Q): CA 59.891 59.891 58.837 1.054 RESID 67 (Q): CB 28.159 28.159 27.959 0.201 RESID 67 (Q): H 8.997 8.997 8.069 0.928 RESID 68 (A): N 121.986 121.986 122.174 -0.188 RESID 68 (A): HA 3.810 3.810 3.961 -0.151 RESID 68 (A): C 180.320 180.320 179.796 0.524 RESID 68 (A): CA 55.503 55.503 55.001 0.502 RESID 68 (A): CB 18.212 18.212 18.087 0.125 RESID 68 (A): H 7.427 7.427 7.983 -0.556 RESID 69 (L): N 118.881 118.881 118.598 0.283 RESID 69 (L): HA 4.052 4.052 3.939 0.113 RESID 69 (L): C 178.864 178.864 179.051 -0.187 RESID 69 (L): CA 57.747 57.747 57.788 -0.041 RESID 69 (L): CB 41.894 41.894 41.452 0.442 RESID 69 (L): H 8.143 8.143 7.794 0.349 RESID 70 (N): N 119.848 119.848 118.428 1.420 RESID 70 (N): HA 4.391 4.391 4.457 -0.067 RESID 70 (N): C 177.483 177.483 177.835 -0.352 RESID 70 (N): CA 57.784 57.784 56.184 1.600 RESID 70 (N): CB 39.472 39.472 38.043 1.429 RESID 70 (N): H 8.456 8.456 7.907 0.549 RESID 71 (M): N 118.843 118.843 118.730 0.113 RESID 71 (M): HA 4.769 4.769 4.367 0.402 RESID 71 (M): C 178.279 178.279 178.308 -0.029 RESID 71 (M): CA 56.415 56.415 57.107 -0.692 RESID 71 (M): CB 29.788 29.788 31.456 -1.667 RESID 71 (M): H 7.757 7.757 8.171 -0.414 RESID 72 (A): N 126.265 126.265 122.977 3.288 RESID 72 (A): HA 4.242 4.242 4.063 0.179 RESID 72 (A): C 179.059 179.059 179.634 -0.575 RESID 72 (A): CA 55.126 55.126 55.217 -0.091 RESID 72 (A): CB 18.923 18.923 17.963 0.960 RESID 72 (A): H 8.559 8.559 8.372 0.187 RESID 73 (F): N 118.887 118.887 120.301 -1.414 RESID 73 (F): HA 4.063 4.063 4.363 -0.300 RESID 73 (F): C 177.258 177.258 177.351 -0.093 RESID 73 (F): CA 61.072 61.072 60.474 0.598 RESID 73 (F): CB 39.305 39.305 39.262 0.043 RESID 73 (F): H 8.337 8.337 8.323 0.014 RESID 74 (A): N 122.360 122.360 121.390 0.970 RESID 74 (A): HA 3.231 3.231 3.752 -0.521 RESID 74 (A): C 179.374 179.374 179.505 -0.131 RESID 74 (A): CA 55.816 55.816 54.957 0.859 RESID 74 (A): CB 18.881 18.881 18.085 0.796 RESID 74 (A): H 8.540 8.540 8.513 0.027 RESID 75 (S): N 112.265 112.265 114.294 -2.029 RESID 75 (S): HA 3.858 3.858 4.294 -0.436 RESID 75 (S): CA 62.251 62.251 61.180 1.071 RESID 75 (S): CB 62.874 62.874 62.901 -0.027 RESID 75 (S): H 8.859 8.859 8.399 0.460 RESID 76 (S): N 118.859 118.859 118.468 0.391 RESID 76 (S): HA 3.964 3.964 4.535 -0.571 RESID 76 (S): CA 63.066 63.066 61.208 1.858 RESID 76 (S): CB 63.377 63.377 62.948 0.429 RESID 76 (S): H 8.065 8.065 7.700 0.365 RESID 77 (M): N 120.030 120.030 122.114 -2.084 RESID 77 (M): HA 4.234 4.234 4.155 0.079 RESID 77 (M): C 178.354 178.354 178.534 -0.180 RESID 77 (M): CA 57.167 57.167 56.748 0.418 RESID 77 (M): CB 32.728 32.728 30.744 1.984 RESID 77 (M): H 7.397 7.397 7.750 -0.353 RESID 78 (A): N 119.880 119.880 121.984 -2.104 RESID 78 (A): HA 3.903 3.903 4.129 -0.226 RESID 78 (A): C 178.354 178.354 179.548 -1.194 RESID 78 (A): CA 55.140 55.140 55.480 -0.340 RESID 78 (A): CB 19.101 19.101 18.035 1.067 RESID 78 (A): H 7.908 7.908 7.906 0.002 RESID 79 (E): N 117.907 117.907 120.043 -2.136 RESID 79 (E): HA 3.939 3.939 3.798 0.141 RESID 79 (E): C 178.894 178.894 179.083 -0.189 RESID 79 (E): CA 59.700 59.700 59.373 0.327 RESID 79 (E): CB 29.647 29.647 29.490 0.157 RESID 79 (E): H 8.576 8.576 7.979 0.597 RESID 80 (I): N 121.918 121.918 119.570 2.348 RESID 80 (I): HA 3.602 3.602 3.674 -0.072 RESID 80 (I): C 179.014 179.014 178.000 1.014 RESID 80 (I): CA 65.131 65.131 64.827 0.304 RESID 80 (I): CB 37.625 37.625 37.807 -0.182 RESID 80 (I): H 8.065 8.065 8.357 -0.292 RESID 81 (A): N 120.266 120.266 122.361 -2.095 RESID 81 (A): HA 4.148 4.148 4.041 0.107 RESID 81 (A): C 177.258 177.258 179.284 -2.026 RESID 81 (A): CA 55.140 55.140 54.818 0.322 RESID 81 (A): CB 19.155 19.155 18.680 0.475 RESID 81 (A): H 8.169 8.169 8.055 0.114 RESID 82 (A): N 114.813 114.813 119.921 -5.108 RESID 82 (A): HA 4.051 4.051 4.039 0.012 RESID 82 (A): C 177.693 177.693 179.505 -1.812 RESID 82 (A): CA 53.767 53.767 54.628 -0.861 RESID 82 (A): CB 20.999 20.999 18.059 2.940 RESID 82 (A): H 8.019 8.019 8.526 -0.507 RESID 83 (S): N 110.140 110.140 114.732 -4.592 RESID 83 (S): HA 4.415 4.415 4.320 0.095 RESID 83 (S): C 174.856 174.856 175.211 -0.355 RESID 83 (S): CA 59.772 59.772 60.979 -1.207 RESID 83 (S): CB 64.952 64.952 63.669 1.284 RESID 83 (S): H 7.823 7.823 7.732 0.091 RESID 84 (E): N 120.696 120.696 118.565 2.131 RESID 84 (E): HA 4.501 4.501 4.594 -0.093 RESID 84 (E): C 176.597 176.597 174.979 1.618 RESID 84 (E): CA 56.596 56.596 55.429 1.167 RESID 84 (E): CB 28.537 28.537 33.252 -4.715 RESID 84 (E): H 7.666 7.666 7.687 -0.021 RESID 85 (E): N 124.951 124.951 117.523 7.428 RESID 85 (E): HA 4.262 4.262 4.410 -0.148 RESID 85 (E): C 177.258 177.258 175.353 1.905 RESID 85 (E): CA 56.845 56.845 55.147 1.698 RESID 85 (E): CB 30.803 30.803 31.689 -0.885 RESID 85 (E): H 8.735 8.735 8.390 0.345 RESID 86 (G): N 110.356 110.356 106.760 3.596 RESID 86 (G): C 174.856 174.856 174.460 0.396 RESID 86 (G): CA 44.390 44.390 45.477 -1.087 RESID 86 (G): H 8.609 8.609 8.252 0.357 RESID 87 (G): N 107.569 107.569 109.722 -2.153 RESID 87 (G): C 174.436 174.436 174.294 0.142 RESID 87 (G): CA 44.260 44.260 44.296 -0.036 RESID 87 (G): H 7.931 7.931 8.548 -0.617 RESID 88 (G): N 109.889 109.889 105.976 3.913 RESID 88 (G): C 173.325 173.325 172.726 0.599 RESID 88 (G): CA 45.166 45.166 44.796 0.370 RESID 88 (G): H 8.650 8.650 7.187 1.463 RESID 89 (S): N 114.731 114.731 114.525 0.206 RESID 89 (S): HA 4.411 4.411 5.240 -0.829 RESID 89 (S): C 175.066 175.066 175.573 -0.507 RESID 89 (S): CA 57.363 57.363 55.924 1.439 RESID 89 (S): CB 62.483 62.483 65.665 -3.182 RESID 89 (S): H 8.640 8.640 8.344 0.296 RESID 90 (L): N 123.210 123.210 124.247 -1.037 RESID 90 (L): HA 3.975 3.975 4.022 -0.047 RESID 90 (L): C 179.434 179.434 178.282 1.152 RESID 90 (L): CA 58.343 58.343 58.298 0.045 RESID 90 (L): CB 41.364 41.364 41.792 -0.428 RESID 90 (L): H 8.976 8.976 8.741 0.235 RESID 91 (S): N 115.789 115.789 111.377 4.412 RESID 91 (S): HA 4.149 4.149 4.168 -0.019 RESID 91 (S): C 177.325 177.325 176.151 1.174 RESID 91 (S): CA 61.794 61.794 61.433 0.361 RESID 91 (S): CB 62.276 62.276 62.527 -0.251 RESID 91 (S): H 8.612 8.612 8.387 0.225 RESID 92 (T): N 122.677 122.677 119.499 3.178 RESID 92 (T): HA 3.919 3.919 4.085 -0.166 RESID 92 (T): C 176.162 176.162 176.582 -0.420 RESID 92 (T): CA 66.719 66.719 66.681 0.038 RESID 92 (T): CB 68.236 68.236 68.632 -0.396 RESID 92 (T): H 7.871 7.871 7.397 0.474 RESID 93 (K): N 119.820 119.820 120.531 -0.711 RESID 93 (K): HA 3.569 3.569 4.071 -0.502 RESID 93 (K): CA 60.652 60.652 59.426 1.226 RESID 93 (K): CB 33.728 33.728 31.521 2.207 RESID 93 (K): H 8.263 8.263 8.210 0.053 RESID 94 (T): N 113.759 113.759 117.305 -3.546 RESID 94 (T): HA 3.692 3.692 4.154 -0.462 RESID 94 (T): C 177.033 177.033 176.601 0.432 RESID 94 (T): CA 68.122 68.122 67.303 0.819 RESID 94 (T): CB 68.342 68.342 68.475 -0.133 RESID 94 (T): H 8.448 8.448 7.839 0.609 RESID 95 (S): N 117.547 117.547 118.102 -0.555 RESID 95 (S): HA 4.262 4.262 4.281 -0.019 RESID 95 (S): C 177.828 177.828 176.707 1.121 RESID 95 (S): CA 61.758 61.758 61.986 -0.228 RESID 95 (S): CB 62.667 62.667 62.822 -0.155 RESID 95 (S): H 8.173 8.173 7.777 0.396 RESID 96 (S): N 121.366 121.366 119.112 2.254 RESID 96 (S): HA 4.035 4.035 4.294 -0.259 RESID 96 (S): CA 62.467 62.467 62.420 0.047 RESID 96 (S): CB 61.755 61.755 63.107 -1.352 RESID 96 (S): H 8.830 8.830 7.991 0.839 RESID 97 (I): N 121.943 121.943 122.642 -0.699 RESID 97 (I): HA 3.809 3.809 3.823 -0.014 RESID 97 (I): C 177.693 177.693 177.879 -0.186 RESID 97 (I): CA 66.042 66.042 65.606 0.437 RESID 97 (I): CB 37.536 37.536 37.818 -0.282 RESID 97 (I): H 8.380 8.380 8.069 0.311 RESID 98 (A): N 122.507 122.507 123.103 -0.596 RESID 98 (A): HA 4.040 4.040 4.026 0.014 RESID 98 (A): C 180.740 180.740 179.765 0.975 RESID 98 (A): CA 56.388 56.388 55.651 0.737 RESID 98 (A): CB 18.154 18.154 18.030 0.124 RESID 98 (A): H 8.624 8.624 8.573 0.051 RESID 99 (S): N 115.850 115.850 115.253 0.597 RESID 99 (S): HA 4.325 4.325 4.123 0.202 RESID 99 (S): C 177.168 177.168 176.639 0.529 RESID 99 (S): CA 61.867 61.867 62.650 -0.783 RESID 99 (S): CB 63.200 63.200 63.078 0.123 RESID 99 (S): H 8.667 8.667 8.317 0.350 RESID 100 (A): N 124.410 124.410 125.195 -0.785 RESID 100 (A): HA 4.142 4.142 4.933 -0.791 RESID 100 (A): CA 55.388 55.388 54.390 0.998 RESID 100 (A): CB 18.627 18.627 18.589 0.038 RESID 100 (A): H 8.744 8.744 7.757 0.987 RESID 101 (M): N 119.346 119.346 118.333 1.013 RESID 101 (M): HA 4.368 4.368 4.439 -0.071 RESID 101 (M): CA 59.163 59.163 57.508 1.655 RESID 101 (M): CB 33.233 33.233 31.932 1.301 RESID 101 (M): H 9.152 9.152 9.017 0.135 RESID 102 (S): N 117.124 117.124 115.342 1.782 RESID 102 (S): HA 4.382 4.382 4.169 0.213 RESID 102 (S): CA 63.424 63.424 62.672 0.752 RESID 102 (S): CB 62.639 62.639 62.969 -0.330 RESID 102 (S): H 8.766 8.766 8.347 0.419 RESID 103 (N): N 118.601 118.601 118.856 -0.255 RESID 103 (N): HA 4.466 4.466 4.627 -0.161 RESID 103 (N): CA 56.639 56.639 55.626 1.014 RESID 103 (N): CB 38.307 38.307 38.414 -0.107 RESID 103 (N): H 8.298 8.298 8.050 0.248 RESID 104 (A): N 122.821 122.821 123.463 -0.642 RESID 104 (A): HA 4.239 4.239 4.030 0.209 RESID 104 (A): C 181.701 181.701 179.716 1.985 RESID 104 (A): CA 55.272 55.272 55.069 0.203 RESID 104 (A): CB 18.174 18.174 18.221 -0.047 RESID 104 (A): H 7.969 7.969 7.718 0.251 RESID 105 (F): N 119.585 119.585 118.112 1.473 RESID 105 (F): HA 4.208 4.208 4.411 -0.203 RESID 105 (F): C 179.224 179.224 178.321 0.903 RESID 105 (F): CA 64.122 64.122 61.572 2.550 RESID 105 (F): CB 39.567 39.567 38.821 0.746 RESID 105 (F): H 8.647 8.647 8.015 0.632 RESID 106 (L): N 121.925 121.925 118.078 3.847 RESID 106 (L): HA 3.699 3.699 3.969 -0.270 RESID 106 (L): C 179.074 179.074 179.368 -0.294 RESID 106 (L): CA 59.055 59.055 57.791 1.264 RESID 106 (L): CB 41.462 41.462 41.178 0.284 RESID 106 (L): H 8.450 8.450 7.660 0.790 RESID 107 (Q): N 115.214 115.214 117.736 -2.522 RESID 107 (Q): HA 4.102 4.102 4.277 -0.175 RESID 107 (Q): C 176.822 176.822 177.799 -0.977 RESID 107 (Q): CA 57.586 57.586 58.198 -0.612 RESID 107 (Q): CB 29.279 29.279 28.543 0.736 RESID 107 (Q): H 8.444 8.444 8.025 0.419 RESID 108 (T): N 109.014 109.014 113.421 -4.407 RESID 108 (T): HA 4.369 4.369 4.226 0.143 RESID 108 (T): C 175.952 175.952 176.392 -0.440 RESID 108 (T): CA 63.658 63.658 64.567 -0.909 RESID 108 (T): CB 70.179 70.179 68.652 1.527 RESID 108 (T): H 7.631 7.631 8.008 -0.377 RESID 109 (T): N 110.844 110.844 112.772 -1.928 RESID 109 (T): HA 4.477 4.477 4.189 0.288 RESID 109 (T): C 176.162 176.162 176.182 -0.020 RESID 109 (T): CA 61.728 61.728 63.197 -1.469 RESID 109 (T): CB 70.659 70.659 70.323 0.336 RESID 109 (T): H 8.623 8.623 7.777 0.846 RESID 110 (G): N 109.549 109.549 110.920 -1.371 RESID 110 (G): C 172.889 172.889 173.276 -0.387 RESID 110 (G): CA 45.543 45.543 44.849 0.695 RESID 110 (G): H 8.113 8.113 8.405 -0.292 RESID 111 (V): N 118.903 118.903 118.934 -0.031 RESID 111 (V): HA 4.256 4.256 4.451 -0.195 RESID 111 (V): C 174.421 174.421 173.638 0.783 RESID 111 (V): CA 60.761 60.761 60.463 0.298 RESID 111 (V): CB 35.510 35.510 34.630 0.880 RESID 111 (V): H 7.724 7.724 7.564 0.160 RESID 112 (V): N 124.398 124.398 123.282 1.116 RESID 112 (V): HA 3.233 3.233 4.239 -1.006 RESID 112 (V): C 174.646 174.646 174.027 0.619 RESID 112 (V): CA 63.735 63.735 60.136 3.599 RESID 112 (V): CB 32.806 32.806 33.825 -1.019 RESID 112 (V): H 8.627 8.627 8.385 0.242 RESID 113 (N): HA 4.569 4.569 4.733 -0.164 RESID 113 (N): CA 51.207 51.207 52.851 -1.644 RESID 113 (N): CB 38.381 38.381 39.038 -0.657 RESID 114 (Q): N 125.364 125.364 126.132 -0.768 RESID 114 (Q): HA 3.940 3.940 4.090 -0.150 RESID 114 (Q): C 174.811 174.811 175.177 -0.366 RESID 114 (Q): CA 59.636 59.636 60.954 -1.318 RESID 114 (Q): CB 26.092 26.092 27.399 -1.307 RESID 114 (Q): H 8.731 8.731 8.859 -0.128 RESID 115 (P): HA 4.268 4.268 4.217 0.051 RESID 115 (P): CA 66.661 66.661 65.748 0.913 RESID 115 (P): CB 31.197 31.197 31.321 -0.124 RESID 116 (F): N 118.102 118.102 118.468 -0.366 RESID 116 (F): HA 4.261 4.261 4.286 -0.025 RESID 116 (F): C 176.597 176.597 176.904 -0.307 RESID 116 (F): CA 61.290 61.290 61.478 -0.188 RESID 116 (F): CB 39.580 39.580 39.582 -0.002 RESID 116 (F): H 7.712 7.712 7.615 0.097 RESID 117 (I): N 118.950 118.950 118.950 0.000 RESID 117 (I): HA 3.654 3.654 3.753 -0.099 RESID 117 (I): C 178.789 178.789 178.113 0.676 RESID 117 (I): CA 64.640 64.640 63.561 1.079 RESID 117 (I): CB 36.514 36.514 36.598 -0.084 RESID 117 (I): H 7.747 7.747 7.598 0.149 RESID 118 (N): N 119.204 119.204 118.779 0.425 RESID 118 (N): HA 4.367 4.367 4.440 -0.073 RESID 118 (N): C 177.033 177.033 177.996 -0.963 RESID 118 (N): CA 55.781 55.781 56.150 -0.369 RESID 118 (N): CB 37.485 37.485 37.666 -0.181 RESID 118 (N): H 8.847 8.847 7.929 0.918 RESID 119 (E): N 120.684 120.684 119.902 0.782 RESID 119 (E): HA 3.965 3.965 4.013 -0.048 RESID 119 (E): C 178.564 178.564 178.479 0.085 RESID 119 (E): CA 59.114 59.114 58.872 0.242 RESID 119 (E): CB 28.518 28.518 28.669 -0.151 RESID 119 (E): H 8.081 8.081 7.645 0.436 RESID 120 (I): N 118.037 118.037 118.895 -0.858 RESID 120 (I): HA 3.572 3.572 3.753 -0.181 RESID 120 (I): C 178.279 178.279 178.309 -0.030 RESID 120 (I): CA 63.098 63.098 63.995 -0.897 RESID 120 (I): CB 35.252 35.252 36.425 -1.173 RESID 120 (I): H 7.948 7.948 7.524 0.424 RESID 121 (T): N 113.671 113.671 113.155 0.516 RESID 121 (T): HA 3.804 3.804 4.022 -0.218 RESID 121 (T): C 177.258 177.258 176.938 0.320 RESID 121 (T): CA 66.771 66.771 66.317 0.454 RESID 121 (T): CB 68.293 68.293 68.294 -0.002 RESID 121 (T): H 8.345 8.345 7.677 0.668 RESID 122 (Q): N 121.849 121.849 121.239 0.610 RESID 122 (Q): HA 3.999 3.999 4.032 -0.033 RESID 122 (Q): C 179.014 179.014 178.406 0.608 RESID 122 (Q): CA 58.766 58.766 58.367 0.399 RESID 122 (Q): CB 28.432 28.432 28.308 0.124 RESID 122 (Q): H 7.589 7.589 7.422 0.167 RESID 123 (L): N 120.855 120.855 120.391 0.464 RESID 123 (L): HA 3.418 3.418 3.515 -0.097 RESID 123 (L): C 178.354 178.354 178.661 -0.307 RESID 123 (L): CA 57.816 57.816 57.840 -0.024 RESID 123 (L): CB 40.851 40.851 41.631 -0.780 RESID 123 (L): H 8.081 8.081 7.724 0.357 RESID 124 (V): N 115.864 115.864 117.832 -1.968 RESID 124 (V): HA 3.350 3.350 3.759 -0.409 RESID 124 (V): C 177.453 177.453 178.413 -0.960 RESID 124 (V): CA 67.473 67.473 66.230 1.243 RESID 124 (V): CB 31.606 31.606 31.458 0.148 RESID 124 (V): H 7.574 7.574 7.626 -0.052 RESID 125 (S): N 110.334 110.334 113.051 -2.717 RESID 125 (S): HA 4.054 4.054 4.298 -0.244 RESID 125 (S): C 175.937 175.937 175.142 0.795 RESID 125 (S): CA 61.763 61.763 60.254 1.509 RESID 125 (S): CB 62.864 62.864 63.080 -0.216 RESID 125 (S): H 6.950 6.950 7.687 -0.737 RESID 126 (M): N 121.750 121.750 116.466 5.284 RESID 126 (M): HA 3.951 3.951 4.525 -0.574 RESID 126 (M): C 179.254 179.254 177.896 1.358 RESID 126 (M): CA 59.246 59.246 57.986 1.260 RESID 126 (M): CB 33.265 33.265 33.080 0.185 RESID 126 (M): H 8.113 8.113 7.268 0.845 RESID 127 (F): N 118.909 118.909 119.534 -0.625 RESID 127 (F): HA 4.643 4.643 4.310 0.333 RESID 127 (F): C 178.128 178.128 177.509 0.619 RESID 127 (F): CA 56.759 56.759 59.750 -2.991 RESID 127 (F): CB 37.061 37.061 37.321 -0.260 RESID 127 (F): H 8.791 8.791 7.849 0.942 RESID 128 (A): N 122.620 122.620 122.010 0.610 RESID 128 (A): HA 4.176 4.176 4.132 0.044 RESID 128 (A): C 178.789 178.789 178.874 -0.085 RESID 128 (A): CA 54.665 54.665 54.731 -0.066 RESID 128 (A): CB 19.165 19.165 18.390 0.775 RESID 128 (A): H 8.235 8.235 7.638 0.597 RESID 129 (Q): N 116.507 116.507 116.976 -0.469 RESID 129 (Q): HA 4.225 4.225 4.242 -0.017 RESID 129 (Q): C 177.258 177.258 177.932 -0.674 RESID 129 (Q): CA 57.018 57.018 57.554 -0.536 RESID 129 (Q): CB 29.125 29.125 28.763 0.362 RESID 129 (Q): H 7.715 7.715 7.726 -0.011 RESID 130 (A): N 122.020 122.020 121.288 0.732 RESID 130 (A): HA 4.220 4.220 4.236 -0.016 RESID 130 (A): C 178.564 178.564 178.817 -0.253 RESID 130 (A): CA 53.806 53.806 53.113 0.693 RESID 130 (A): CB 18.960 18.960 19.217 -0.257 RESID 130 (A): H 7.775 7.775 7.443 0.332 RESID 131 (G): N 106.006 106.006 106.742 -0.736 RESID 131 (G): C 173.970 173.970 175.205 -1.235 RESID 131 (G): CA 46.113 46.113 46.275 -0.162 RESID 131 (G): H 8.110 8.110 8.513 -0.403 RESID 132 (M): N 118.637 118.637 116.037 2.600 RESID 132 (M): HA 4.401 4.401 4.428 -0.027 RESID 132 (M): C 175.952 175.952 176.179 -0.227 RESID 132 (M): CA 56.375 56.375 55.492 0.883 RESID 132 (M): CB 32.939 32.939 30.803 2.136 RESID 132 (M): H 7.945 7.945 8.339 -0.394 RESID 133 (N): N 117.955 117.955 115.289 2.666 RESID 133 (N): HA 4.771 4.771 4.639 0.132 RESID 133 (N): C 174.646 174.646 175.207 -0.561 RESID 133 (N): CA 53.488 53.488 54.077 -0.589 RESID 133 (N): CB 39.376 39.376 38.617 0.759 RESID 133 (N): H 8.283 8.283 7.950 0.333 RESID 134 (D): N 120.891 120.891 121.608 -0.717 RESID 134 (D): HA 4.619 4.619 4.614 0.005 RESID 134 (D): C 176.162 176.162 176.591 -0.429 RESID 134 (D): CA 54.401 54.401 55.312 -0.911 RESID 134 (D): CB 41.173 41.173 42.572 -1.399 RESID 134 (D): H 8.192 8.192 7.555 0.637 RESID 135 (V): N 119.737 119.737 117.482 2.255 RESID 135 (V): HA 4.180 4.180 3.602 0.578 RESID 135 (V): C 176.162 176.162 175.462 0.700 RESID 135 (V): CA 62.146 62.146 63.715 -1.569 RESID 135 (V): CB 32.730 32.730 29.248 3.482 RESID 135 (V): H 8.056 8.056 8.414 -0.358 RESID 136 (S): N 119.689 119.689 112.478 7.211 RESID 136 (S): HA 4.427 4.427 4.059 0.368 RESID 136 (S): C 173.325 173.325 174.550 -1.225 RESID 136 (S): CA 58.351 58.351 59.551 -1.200 RESID 136 (S): CB 64.031 64.031 62.422 1.609 RESID 136 (S): H 8.355 8.355 8.527 -0.172 N HA C CA CB H RESID 4 (N): -2.025 -0.091 ----- -0.240 -0.005 -0.138 RESID 5 (S): -0.876 0.049 ----- -0.784 0.594 0.175 RESID 6 (H): -3.684 0.021 ----- 0.134 -2.810 0.047 RESID 7 (T): -0.697 -0.271 0.229 1.017 0.956 -0.178 RESID 8 (T): -2.114 -0.005 0.220 0.235 -7.058 0.402 RESID 9 (P): ----- -0.313 ----- -0.575 0.179 ----- RESID 10 (W): -2.840 -0.345 0.270 -0.112 -1.483 -0.639 RESID 11 (T): -4.015 -0.270 -0.248 0.408 0.692 -0.297 RESID 12 (N): -2.893 -0.373 -0.099 0.481 0.219 -0.314 RESID 13 (P): ----- -0.170 ----- 0.138 0.256 ----- RESID 14 (G): 4.202 ----- 1.725 2.295 ----- -0.049 RESID 15 (L): 3.935 -0.403 1.579 2.765 -1.470 0.320 RESID 16 (A): -0.776 -0.260 -0.309 0.825 0.131 0.058 RESID 17 (E): 0.668 -0.288 -0.686 0.782 -0.077 0.390 RESID 18 (N): -0.311 -0.089 1.803 -0.080 -0.475 -0.025 RESID 19 (F): 1.036 -0.187 -0.154 -0.332 0.898 1.446 RESID 20 (M): 1.623 -0.357 0.636 1.351 2.273 -0.492 RESID 21 (N): -2.623 0.034 0.342 -0.545 -0.133 0.509 RESID 22 (S): 0.672 -0.287 1.590 0.738 -0.223 0.132 RESID 23 (F): -0.944 -0.597 -1.289 1.355 -0.966 0.068 RESID 24 (M): -0.022 0.403 1.014 -0.470 0.765 -0.732 RESID 25 (Q): 1.081 -0.038 1.406 0.405 -0.001 0.093 RESID 26 (G): -0.235 ----- 0.555 0.685 ----- 0.238 RESID 27 (L): -0.457 -0.196 0.155 1.130 0.446 -0.136 RESID 28 (S): -4.875 -0.130 -0.868 0.986 0.330 -0.515 RESID 29 (S): -0.668 0.120 0.546 -0.222 0.781 -0.149 RESID 30 (M): 0.118 -0.055 -1.407 1.760 0.890 0.186 RESID 31 (P): ----- 0.163 ----- -0.644 0.776 ----- RESID 32 (G): -1.645 ----- -1.383 0.630 ----- 0.507 RESID 33 (F): -2.610 0.443 0.939 -0.046 -0.082 0.687 RESID 34 (T): -1.878 -0.126 -0.094 -0.153 0.790 0.480 RESID 35 (A): -0.526 -0.229 1.301 1.112 -0.465 0.317 RESID 36 (S): -0.569 -0.078 -0.041 0.832 -0.660 0.182 RESID 37 (Q): -0.180 -0.310 1.081 0.463 -0.352 -0.718 RESID 38 (L): -0.951 -0.219 1.200 0.565 0.392 0.464 RESID 39 (D): 0.663 -0.023 1.045 -0.088 0.578 0.197 RESID 40 (D): 3.051 -0.165 0.884 1.075 -1.630 0.699 RESID 41 (M): 2.059 -0.659 -0.635 1.138 2.149 0.490 RESID 42 (S): -1.696 -0.056 0.772 -0.413 0.086 0.883 RESID 43 (T): -0.361 -0.196 0.281 -0.148 0.800 0.457 RESID 44 (I): -0.183 -0.048 1.055 -1.247 -1.248 -0.192 RESID 45 (A): 0.763 0.339 -0.181 0.703 0.412 0.299 RESID 46 (Q): -1.805 0.027 0.284 0.300 0.183 0.542 RESID 47 (S): -0.584 0.064 0.490 0.310 0.301 -0.197 RESID 48 (M): 1.772 0.063 -0.334 0.721 0.063 0.233 RESID 49 (V): 1.149 -0.128 -0.697 0.952 0.311 -0.091 RESID 50 (Q): 0.477 -0.026 0.812 0.644 0.016 -0.302 RESID 51 (S): 0.514 -0.309 -0.112 0.856 0.296 0.539 RESID 52 (I): 1.060 -0.200 0.741 1.032 -0.241 -0.258 RESID 53 (Q): -0.047 -0.072 0.264 0.038 -0.435 0.714 RESID 54 (S): -2.226 0.106 0.232 -1.289 0.047 0.068 RESID 55 (L): -0.270 -0.053 0.777 0.208 1.236 -0.080 RESID 56 (A): 0.367 0.030 1.045 0.537 -0.299 0.714 RESID 57 (A): 2.368 0.056 -0.118 0.689 -0.620 0.190 RESID 58 (Q): -2.533 0.031 0.334 0.137 1.658 -0.367 RESID 59 (G): 1.176 ----- 0.223 0.908 ----- 0.254 RESID 60 (R): -0.757 0.028 -0.291 1.829 2.181 -0.398 RESID 61 (T): -8.049 -0.171 -0.403 -0.961 0.766 -0.098 RESID 62 (S): -8.025 0.041 -0.140 0.198 -1.359 -0.922 RESID 63 (P): ----- -0.132 ----- 0.569 0.214 ----- RESID 64 (N): -2.826 0.022 ----- 0.317 0.857 0.052 RESID 65 (K): -2.111 -0.242 -0.104 1.847 1.271 -0.070 RESID 66 (L): -1.844 0.050 0.181 0.055 -0.198 0.188 RESID 67 (Q): 5.065 -0.259 0.861 1.054 0.201 0.928 RESID 68 (A): -0.188 -0.151 0.524 0.502 0.125 -0.556 RESID 69 (L): 0.283 0.113 -0.187 -0.041 0.442 0.349 RESID 70 (N): 1.420 -0.067 -0.352 1.600 1.429 0.549 RESID 71 (M): 0.113 0.402 -0.029 -0.692 -1.667 -0.414 RESID 72 (A): 3.288 0.179 -0.575 -0.091 0.960 0.187 RESID 73 (F): -1.414 -0.300 -0.093 0.598 0.043 0.014 RESID 74 (A): 0.970 -0.521 -0.131 0.859 0.796 0.027 RESID 75 (S): -2.029 -0.436 ----- 1.071 -0.027 0.460 RESID 76 (S): 0.391 -0.571 ----- 1.858 0.429 0.365 RESID 77 (M): -2.084 0.079 -0.180 0.418 1.984 -0.353 RESID 78 (A): -2.104 -0.226 -1.194 -0.340 1.067 0.002 RESID 79 (E): -2.136 0.141 -0.189 0.327 0.157 0.597 RESID 80 (I): 2.348 -0.072 1.014 0.304 -0.182 -0.292 RESID 81 (A): -2.095 0.107 -2.026 0.322 0.475 0.114 RESID 82 (A): -5.108 0.012 -1.812 -0.861 2.940 -0.507 RESID 83 (S): -4.592 0.095 -0.355 -1.207 1.284 0.091 RESID 84 (E): 2.131 -0.093 1.618 1.167 -4.715 -0.021 RESID 85 (E): 7.428 -0.148 1.905 1.698 -0.885 0.345 RESID 86 (G): 3.596 ----- 0.396 -1.087 ----- 0.357 RESID 87 (G): -2.153 ----- 0.142 -0.036 ----- -0.617 RESID 88 (G): 3.913 ----- 0.599 0.370 ----- 1.463 RESID 89 (S): 0.206 -0.829 -0.507 1.439 -3.182 0.296 RESID 90 (L): -1.037 -0.047 1.152 0.045 -0.428 0.235 RESID 91 (S): 4.412 -0.019 1.174 0.361 -0.251 0.225 RESID 92 (T): 3.178 -0.166 -0.420 0.038 -0.396 0.474 RESID 93 (K): -0.711 -0.502 ----- 1.226 2.207 0.053 RESID 94 (T): -3.546 -0.462 0.432 0.819 -0.133 0.609 RESID 95 (S): -0.555 -0.019 1.121 -0.228 -0.155 0.396 RESID 96 (S): 2.254 -0.259 ----- 0.047 -1.352 0.839 RESID 97 (I): -0.699 -0.014 -0.186 0.437 -0.282 0.311 RESID 98 (A): -0.596 0.014 0.975 0.737 0.124 0.051 RESID 99 (S): 0.597 0.202 0.529 -0.783 0.123 0.350 RESID 100 (A): -0.785 -0.791 ----- 0.998 0.038 0.987 RESID 101 (M): 1.013 -0.071 ----- 1.655 1.301 0.135 RESID 102 (S): 1.782 0.213 ----- 0.752 -0.330 0.419 RESID 103 (N): -0.255 -0.161 ----- 1.014 -0.107 0.248 RESID 104 (A): -0.642 0.209 1.985 0.203 -0.047 0.251 RESID 105 (F): 1.473 -0.203 0.903 2.550 0.746 0.632 RESID 106 (L): 3.847 -0.270 -0.294 1.264 0.284 0.790 RESID 107 (Q): -2.522 -0.175 -0.977 -0.612 0.736 0.419 RESID 108 (T): -4.407 0.143 -0.440 -0.909 1.527 -0.377 RESID 109 (T): -1.928 0.288 -0.020 -1.469 0.336 0.846 RESID 110 (G): -1.371 ----- -0.387 0.695 ----- -0.292 RESID 111 (V): -0.031 -0.195 0.783 0.298 0.880 0.160 RESID 112 (V): 1.116 -1.006 0.619 3.599 -1.019 0.242 RESID 113 (N): ----- -0.164 ----- -1.644 -0.657 ----- RESID 114 (Q): -0.768 -0.150 -0.366 -1.318 -1.307 -0.128 RESID 115 (P): ----- 0.051 ----- 0.913 -0.124 ----- RESID 116 (F): -0.366 -0.025 -0.307 -0.188 -0.002 0.097 RESID 117 (I): 0.000 -0.099 0.676 1.079 -0.084 0.149 RESID 118 (N): 0.425 -0.073 -0.963 -0.369 -0.181 0.918 RESID 119 (E): 0.782 -0.048 0.085 0.242 -0.151 0.436 RESID 120 (I): -0.858 -0.181 -0.030 -0.897 -1.173 0.424 RESID 121 (T): 0.516 -0.218 0.320 0.454 -0.002 0.668 RESID 122 (Q): 0.610 -0.033 0.608 0.399 0.124 0.167 RESID 123 (L): 0.464 -0.097 -0.307 -0.024 -0.780 0.357 RESID 124 (V): -1.968 -0.409 -0.960 1.243 0.148 -0.052 RESID 125 (S): -2.717 -0.244 0.795 1.509 -0.216 -0.737 RESID 126 (M): 5.284 -0.574 1.358 1.260 0.185 0.845 RESID 127 (F): -0.625 0.333 0.619 -2.991 -0.260 0.942 RESID 128 (A): 0.610 0.044 -0.085 -0.066 0.775 0.597 RESID 129 (Q): -0.469 -0.017 -0.674 -0.536 0.362 -0.011 RESID 130 (A): 0.732 -0.016 -0.253 0.693 -0.257 0.332 RESID 131 (G): -0.736 ----- -1.235 -0.162 ----- -0.403 RESID 132 (M): 2.600 -0.027 -0.227 0.883 2.136 -0.394 RESID 133 (N): 2.666 0.132 -0.561 -0.589 0.759 0.333 RESID 134 (D): -0.717 0.005 -0.429 -0.911 -1.399 0.637 RESID 135 (V): 2.255 0.578 0.700 -1.569 3.482 -0.358 RESID 136 (S): 7.211 0.368 -1.225 -1.200 1.609 -0.172 DATA CS_STAT_INFO N RMS: 2.446 ppm Count: 128 Average Difference: 0.147 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 144 Average Difference: 0.087 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.824 ppm Count: 115 Average Difference: -0.177 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 134 Average Difference: -0.351 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 124 Average Difference: -0.088 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 128 Average Difference: -0.174 +/- 0.439 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (G): N 110.996 110.996 111.265 -0.269 RESID 3 (G): CA 45.476 45.476 44.945 0.531 RESID 3 (G): H 8.591 8.591 8.194 0.397 RESID 4 (N): N 118.637 118.637 119.343 -0.706 RESID 4 (N): HA 4.728 4.728 4.507 0.221 RESID 4 (N): CA 53.170 53.170 53.327 -0.157 RESID 4 (N): CB 39.064 39.064 38.035 1.029 RESID 4 (N): H 8.318 8.318 8.570 -0.252 RESID 5 (S): N 116.285 116.285 115.976 0.309 RESID 5 (S): HA 4.352 4.352 4.282 0.070 RESID 5 (S): CA 58.593 58.593 59.122 -0.529 RESID 5 (S): CB 63.633 63.633 63.079 0.554 RESID 5 (S): H 8.280 8.280 8.523 -0.243 RESID 6 (H): N 119.777 119.777 125.589 -5.812 RESID 6 (H): HA 4.738 4.738 4.895 -0.157 RESID 6 (H): CA 55.344 55.344 53.934 1.411 RESID 6 (H): CB 29.328 29.328 29.894 -0.566 RESID 6 (H): H 8.460 8.460 8.029 0.431 RESID 7 (T): N 115.111 115.111 115.648 -0.537 RESID 7 (T): HA 4.217 4.217 4.045 0.172 RESID 7 (T): C 173.970 173.970 174.002 -0.032 RESID 7 (T): CA 62.118 62.118 62.991 -0.873 RESID 7 (T): CB 69.871 69.871 69.017 0.854 RESID 7 (T): H 8.202 8.202 8.415 -0.213 RESID 8 (T): N 113.695 113.695 116.767 -3.072 RESID 8 (T): HA 4.439 4.439 4.335 0.104 RESID 8 (T): C 172.664 172.664 172.171 0.493 RESID 8 (T): CA 58.847 58.847 59.663 -0.815 RESID 8 (T): CB 62.183 62.183 68.626 -6.443 RESID 8 (T): H 8.113 8.113 7.637 0.476 RESID 9 (P): HA 3.965 3.965 4.304 -0.339 RESID 9 (P): CA 63.436 63.436 64.412 -0.976 RESID 9 (P): CB 31.171 31.171 31.305 -0.134 RESID 10 (W): N 108.872 108.872 111.285 -2.413 RESID 10 (W): HA 4.589 4.589 5.054 -0.465 RESID 10 (W): C 175.817 175.817 175.313 0.504 RESID 10 (W): CA 55.172 55.172 54.526 0.646 RESID 10 (W): CB 26.975 26.975 27.630 -0.655 RESID 10 (W): H 6.511 6.511 6.819 -0.308 RESID 11 (T): N 113.736 113.736 115.625 -1.889 RESID 11 (T): HA 3.899 3.899 4.195 -0.296 RESID 11 (T): C 173.970 173.970 174.122 -0.152 RESID 11 (T): CA 65.731 65.731 64.071 1.660 RESID 11 (T): CB 69.609 69.609 69.053 0.556 RESID 11 (T): H 7.310 7.310 7.558 -0.248 RESID 12 (N): N 112.814 112.814 114.789 -1.975 RESID 12 (N): HA 4.672 4.672 5.111 -0.439 RESID 12 (N): C 172.889 172.889 173.017 -0.128 RESID 12 (N): CA 52.128 52.128 50.503 1.625 RESID 12 (N): CB 38.699 38.699 38.931 -0.232 RESID 12 (N): H 7.234 7.234 7.509 -0.275 RESID 13 (P): HA 4.082 4.082 4.276 -0.194 RESID 13 (P): CA 65.642 65.642 65.349 0.293 RESID 13 (P): CB 32.053 32.053 31.972 0.081 RESID 14 (G): N 107.424 107.424 107.014 0.410 RESID 14 (G): C 175.952 175.952 176.149 -0.197 RESID 14 (G): CA 47.190 47.190 46.882 0.308 RESID 14 (G): H 8.288 8.288 7.741 0.547 RESID 15 (L): N 122.906 122.906 122.408 0.498 RESID 15 (L): HA 4.030 4.030 3.967 0.063 RESID 15 (L): C 178.564 178.564 179.082 -0.518 RESID 15 (L): CA 57.876 57.876 57.075 0.801 RESID 15 (L): CB 42.316 42.316 41.719 0.597 RESID 15 (L): H 7.956 7.956 8.713 -0.757 RESID 16 (A): N 122.949 122.949 121.976 0.973 RESID 16 (A): HA 4.105 4.105 4.054 0.051 RESID 16 (A): C 179.104 179.104 179.413 -0.309 RESID 16 (A): CA 55.980 55.980 54.977 1.003 RESID 16 (A): CB 19.135 19.135 18.668 0.467 RESID 16 (A): H 7.598 7.598 7.792 -0.194 RESID 17 (E): N 116.632 116.632 116.134 0.498 RESID 17 (E): HA 3.820 3.820 4.154 -0.334 RESID 17 (E): C 177.993 177.993 178.756 -0.763 RESID 17 (E): CA 59.049 59.049 58.158 0.891 RESID 17 (E): CB 28.721 28.721 29.587 -0.866 RESID 17 (E): H 8.097 8.097 8.065 0.032 RESID 18 (N): N 117.645 117.645 118.919 -1.274 RESID 18 (N): HA 4.427 4.427 4.534 -0.107 RESID 18 (N): C 178.347 178.347 177.287 1.060 RESID 18 (N): CA 56.094 56.094 55.277 0.817 RESID 18 (N): CB 38.124 38.124 38.100 0.024 RESID 18 (N): H 8.196 8.196 7.976 0.220 RESID 19 (F): N 123.188 123.188 122.428 0.760 RESID 19 (F): HA 3.951 3.951 4.046 -0.095 RESID 19 (F): C 176.837 176.837 177.312 -0.475 RESID 19 (F): CA 61.897 61.897 62.174 -0.277 RESID 19 (F): CB 39.729 39.729 39.157 0.572 RESID 19 (F): H 8.868 8.868 7.820 1.048 RESID 20 (M): N 118.140 118.140 114.751 3.389 RESID 20 (M): HA 3.303 3.303 3.884 -0.581 RESID 20 (M): C 178.924 178.924 177.666 1.258 RESID 20 (M): CA 60.043 60.043 57.240 2.803 RESID 20 (M): CB 33.527 33.527 30.633 2.894 RESID 20 (M): H 7.644 7.644 7.882 -0.238 RESID 21 (N): N 116.213 116.213 120.292 -4.079 RESID 21 (N): HA 4.453 4.453 4.465 -0.012 RESID 21 (N): C 178.249 178.249 177.895 0.354 RESID 21 (N): CA 55.949 55.949 56.797 -0.848 RESID 21 (N): CB 38.097 38.097 38.608 -0.511 RESID 21 (N): H 8.169 8.169 7.720 0.449 RESID 22 (S): N 117.086 117.086 115.484 1.602 RESID 22 (S): HA 4.152 4.152 4.239 -0.087 RESID 22 (S): C 178.143 178.143 176.383 1.760 RESID 22 (S): CA 62.154 62.154 61.185 0.969 RESID 22 (S): CB 62.709 62.709 63.076 -0.367 RESID 22 (S): H 8.650 8.650 8.262 0.388 RESID 23 (F): N 124.044 124.044 124.985 -0.941 RESID 23 (F): HA 3.868 3.868 4.373 -0.505 RESID 23 (F): C 175.652 175.652 176.627 -0.975 RESID 23 (F): CA 62.118 62.118 60.582 1.536 RESID 23 (F): CB 38.250 38.250 39.526 -1.276 RESID 23 (F): H 8.394 8.394 7.477 0.917 RESID 24 (M): N 117.794 117.794 118.097 -0.303 RESID 24 (M): HA 4.177 4.177 3.862 0.315 RESID 24 (M): C 179.797 179.797 178.501 1.296 RESID 24 (M): CA 56.498 56.498 57.289 -0.791 RESID 24 (M): CB 31.903 31.903 31.290 0.613 RESID 24 (M): H 7.781 7.781 8.548 -0.767 RESID 25 (Q): N 119.477 119.477 118.424 1.053 RESID 25 (Q): HA 3.964 3.964 4.053 -0.089 RESID 25 (Q): C 179.870 179.870 177.897 1.973 RESID 25 (Q): CA 58.748 58.748 58.472 0.276 RESID 25 (Q): CB 28.384 28.384 27.877 0.507 RESID 25 (Q): H 8.233 8.233 7.918 0.315 RESID 26 (G): N 107.052 107.052 107.330 -0.278 RESID 26 (G): C 176.387 176.387 175.792 0.595 RESID 26 (G): CA 46.673 46.673 45.148 1.525 RESID 26 (G): H 7.936 7.936 7.583 0.353 RESID 27 (L): N 122.471 122.471 123.233 -0.762 RESID 27 (L): HA 3.718 3.718 3.869 -0.151 RESID 27 (L): C 178.564 178.564 178.485 0.079 RESID 27 (L): CA 57.193 57.193 56.445 0.748 RESID 27 (L): CB 41.693 41.693 41.323 0.370 RESID 27 (L): H 8.157 8.157 8.209 -0.052 RESID 28 (S): N 109.215 109.215 113.219 -4.004 RESID 28 (S): HA 4.064 4.064 4.259 -0.195 RESID 28 (S): C 174.421 174.421 175.377 -0.956 RESID 28 (S): CA 61.444 61.444 60.143 1.301 RESID 28 (S): CB 63.210 63.210 62.642 0.568 RESID 28 (S): H 7.469 7.469 8.005 -0.536 RESID 29 (S): N 114.308 114.308 115.071 -0.763 RESID 29 (S): HA 4.667 4.667 4.498 0.169 RESID 29 (S): C 173.970 173.970 174.135 -0.165 RESID 29 (S): CA 57.914 57.914 57.919 -0.005 RESID 29 (S): CB 64.359 64.359 64.051 0.308 RESID 29 (S): H 7.383 7.383 7.638 -0.255 RESID 30 (M): N 122.604 122.604 123.104 -0.500 RESID 30 (M): HA 4.882 4.882 4.861 0.021 RESID 30 (M): C 174.195 174.195 175.753 -1.558 RESID 30 (M): CA 53.753 53.753 52.533 1.220 RESID 30 (M): CB 32.013 32.013 31.483 0.530 RESID 30 (M): H 7.804 7.804 7.555 0.249 RESID 31 (P): HA 4.666 4.666 4.498 0.168 RESID 31 (P): CA 63.697 63.697 64.185 -0.488 RESID 31 (P): CB 32.953 32.953 32.164 0.789 RESID 32 (G): N 104.648 104.648 106.713 -2.065 RESID 32 (G): C 172.454 172.454 174.103 -1.649 RESID 32 (G): CA 45.421 45.421 45.338 0.083 RESID 32 (G): H 8.363 8.363 7.940 0.423 RESID 33 (F): N 116.917 116.917 120.032 -3.115 RESID 33 (F): HA 5.287 5.287 4.774 0.513 RESID 33 (F): C 176.387 176.387 173.989 2.398 RESID 33 (F): CA 56.902 56.902 57.052 -0.150 RESID 33 (F): CB 42.290 42.290 42.217 0.073 RESID 33 (F): H 8.118 8.118 7.459 0.659 RESID 34 (T): N 113.457 113.457 112.517 0.940 RESID 34 (T): HA 4.494 4.494 4.644 -0.150 RESID 34 (T): C 175.066 175.066 174.951 0.115 RESID 34 (T): CA 59.946 59.946 59.580 0.366 RESID 34 (T): CB 70.967 70.967 71.402 -0.435 RESID 34 (T): H 8.727 8.727 7.923 0.803 RESID 35 (A): N 122.737 122.737 123.552 -0.815 RESID 35 (A): HA 4.085 4.085 4.168 -0.083 RESID 35 (A): C 180.755 180.755 179.627 1.128 RESID 35 (A): CA 55.523 55.523 55.059 0.464 RESID 35 (A): CB 18.070 18.070 18.415 -0.345 RESID 35 (A): H 8.913 8.913 8.605 0.308 RESID 36 (S): N 113.331 113.331 112.884 0.447 RESID 36 (S): HA 4.244 4.244 4.087 0.157 RESID 36 (S): C 177.033 177.033 176.728 0.305 RESID 36 (S): CA 61.453 61.453 61.300 0.153 RESID 36 (S): CB 62.529 62.529 62.534 -0.005 RESID 36 (S): H 8.347 8.347 8.532 -0.185 RESID 37 (Q): N 122.548 122.548 121.281 1.267 RESID 37 (Q): HA 4.059 4.059 4.127 -0.068 RESID 37 (Q): C 179.149 179.149 178.615 0.534 RESID 37 (Q): CA 58.967 58.967 58.762 0.205 RESID 37 (Q): CB 28.021 28.021 29.028 -1.007 RESID 37 (Q): H 7.500 7.500 7.563 -0.063 RESID 38 (L): N 117.948 117.948 120.378 -2.430 RESID 38 (L): HA 3.892 3.892 3.981 -0.089 RESID 38 (L): C 179.675 179.675 179.407 0.268 RESID 38 (L): CA 57.959 57.959 57.990 -0.032 RESID 38 (L): CB 41.493 41.493 41.684 -0.191 RESID 38 (L): H 8.217 8.217 8.505 -0.288 RESID 39 (D): N 120.923 120.923 120.353 0.570 RESID 39 (D): HA 4.411 4.411 4.387 0.024 RESID 39 (D): C 179.224 179.224 178.350 0.874 RESID 39 (D): CA 57.606 57.606 57.635 -0.029 RESID 39 (D): CB 41.828 41.828 40.843 0.985 RESID 39 (D): H 8.192 8.192 8.531 -0.339 RESID 40 (D): N 123.608 123.608 119.593 4.015 RESID 40 (D): HA 4.217 4.217 4.473 -0.256 RESID 40 (D): C 179.600 179.600 178.660 0.940 RESID 40 (D): CA 58.640 58.640 57.426 1.214 RESID 40 (D): CB 39.312 39.312 41.060 -1.748 RESID 40 (D): H 8.366 8.366 7.638 0.728 RESID 41 (M): N 118.772 118.772 116.750 2.022 RESID 41 (M): HA 3.638 3.638 4.507 -0.869 RESID 41 (M): C 177.693 177.693 178.308 -0.615 RESID 41 (M): CA 60.513 60.513 58.991 1.522 RESID 41 (M): CB 34.320 34.320 32.882 1.438 RESID 41 (M): H 8.423 8.423 8.131 0.292 RESID 42 (S): N 115.040 115.040 116.873 -1.833 RESID 42 (S): HA 4.168 4.168 4.377 -0.209 RESID 42 (S): C 177.483 177.483 176.798 0.685 RESID 42 (S): CA 61.923 61.923 62.056 -0.133 RESID 42 (S): CB 63.084 63.084 62.707 0.377 RESID 42 (S): H 8.901 8.901 8.760 0.141 RESID 43 (T): N 118.747 118.747 119.519 -0.772 RESID 43 (T): HA 3.914 3.914 4.107 -0.193 RESID 43 (T): C 177.258 177.258 176.605 0.653 RESID 43 (T): CA 67.017 67.017 67.267 -0.251 RESID 43 (T): CB 69.500 69.500 68.513 0.987 RESID 43 (T): H 8.479 8.479 7.831 0.648 RESID 44 (I): N 121.898 121.898 120.931 0.967 RESID 44 (I): HA 3.703 3.703 3.779 -0.076 RESID 44 (I): C 178.564 178.564 177.505 1.059 RESID 44 (I): CA 64.064 64.064 65.113 -1.049 RESID 44 (I): CB 36.209 36.209 37.449 -1.240 RESID 44 (I): H 7.807 7.807 7.706 0.101 RESID 45 (A): N 124.002 124.002 123.194 0.808 RESID 45 (A): HA 4.042 4.042 3.870 0.172 RESID 45 (A): C 179.404 179.404 179.294 0.110 RESID 45 (A): CA 56.541 56.541 55.675 0.866 RESID 45 (A): CB 18.458 18.458 18.383 0.075 RESID 45 (A): H 9.145 9.145 8.342 0.803 RESID 46 (Q): N 115.753 115.753 116.539 -0.786 RESID 46 (Q): HA 4.023 4.023 4.088 -0.065 RESID 46 (Q): C 179.014 179.014 178.590 0.424 RESID 46 (Q): CA 58.953 58.953 58.340 0.613 RESID 46 (Q): CB 28.400 28.400 27.942 0.459 RESID 46 (Q): H 8.459 8.459 8.226 0.233 RESID 47 (S): N 116.041 116.041 117.564 -1.523 RESID 47 (S): HA 4.258 4.258 4.240 0.018 RESID 47 (S): C 177.483 177.483 176.551 0.932 RESID 47 (S): CA 62.328 62.328 61.440 0.888 RESID 47 (S): CB 63.154 63.154 63.184 -0.029 RESID 47 (S): H 7.961 7.961 7.664 0.297 RESID 48 (M): N 122.349 122.349 120.714 1.635 RESID 48 (M): HA 4.376 4.376 4.314 0.062 RESID 48 (M): C 177.798 177.798 178.483 -0.685 RESID 48 (M): CA 58.198 58.198 57.736 0.462 RESID 48 (M): CB 32.102 32.102 31.936 0.166 RESID 48 (M): H 8.508 8.508 8.578 -0.070 RESID 49 (V): N 122.061 122.061 115.874 6.187 RESID 49 (V): HA 3.442 3.442 3.727 -0.285 RESID 49 (V): C 177.910 177.910 177.866 0.044 RESID 49 (V): CA 67.923 67.923 66.522 1.401 RESID 49 (V): CB 31.759 31.759 30.040 1.719 RESID 49 (V): H 8.541 8.541 7.969 0.572 RESID 50 (Q): N 118.465 118.465 119.375 -0.910 RESID 50 (Q): HA 4.057 4.057 4.094 -0.037 RESID 50 (Q): C 179.449 179.449 178.433 1.016 RESID 50 (Q): CA 59.025 59.025 58.736 0.289 RESID 50 (Q): CB 28.007 28.007 28.304 -0.297 RESID 50 (Q): H 8.165 8.165 7.735 0.430 RESID 51 (S): N 117.659 117.659 117.076 0.583 RESID 51 (S): HA 3.854 3.854 4.181 -0.327 RESID 51 (S): C 176.374 176.374 176.703 -0.329 RESID 51 (S): CA 62.642 62.642 61.789 0.853 RESID 51 (S): CB 63.039 63.039 62.978 0.061 RESID 51 (S): H 8.199 8.199 8.040 0.159 RESID 52 (I): N 122.930 122.930 122.011 0.919 RESID 52 (I): HA 3.380 3.380 3.608 -0.228 RESID 52 (I): C 178.684 178.684 177.561 1.123 RESID 52 (I): CA 66.315 66.315 65.415 0.900 RESID 52 (I): CB 37.548 37.548 37.905 -0.357 RESID 52 (I): H 8.068 8.068 8.122 -0.054 RESID 53 (Q): N 118.774 118.774 118.239 0.535 RESID 53 (Q): HA 3.913 3.913 3.976 -0.063 RESID 53 (Q): C 179.014 179.014 178.314 0.700 RESID 53 (Q): CA 59.168 59.168 58.963 0.205 RESID 53 (Q): CB 28.017 28.017 28.157 -0.140 RESID 53 (Q): H 8.459 8.459 8.161 0.298 RESID 54 (S): N 115.452 115.452 117.972 -2.520 RESID 54 (S): HA 4.294 4.294 4.208 0.086 RESID 54 (S): C 176.822 176.822 176.523 0.299 RESID 54 (S): CA 61.276 61.276 62.300 -1.024 RESID 54 (S): CB 62.873 62.873 62.879 -0.006 RESID 54 (S): H 8.330 8.330 7.685 0.645 RESID 55 (L): N 121.066 121.066 121.709 -0.643 RESID 55 (L): HA 3.981 3.981 3.947 0.034 RESID 55 (L): C 179.434 179.434 178.475 0.959 RESID 55 (L): CA 57.976 57.976 57.978 -0.002 RESID 55 (L): CB 42.606 42.606 41.455 1.151 RESID 55 (L): H 8.211 8.211 7.927 0.284 RESID 56 (A): N 122.497 122.497 121.412 1.085 RESID 56 (A): HA 4.149 4.149 3.989 0.160 RESID 56 (A): C 180.530 180.530 179.408 1.122 RESID 56 (A): CA 55.069 55.069 54.770 0.299 RESID 56 (A): CB 17.962 17.962 18.154 -0.192 RESID 56 (A): H 8.902 8.902 7.920 0.982 RESID 57 (A): N 122.922 122.922 120.330 2.592 RESID 57 (A): HA 4.157 4.157 4.086 0.071 RESID 57 (A): C 179.344 179.344 179.675 -0.331 RESID 57 (A): CA 54.998 54.998 54.315 0.683 RESID 57 (A): CB 18.029 18.029 18.554 -0.525 RESID 57 (A): H 8.140 8.140 7.751 0.389 RESID 58 (Q): N 113.359 113.359 116.717 -3.358 RESID 58 (Q): HA 4.362 4.362 4.292 0.070 RESID 58 (Q): C 176.612 176.612 176.184 0.428 RESID 58 (Q): CA 55.598 55.598 55.769 -0.171 RESID 58 (Q): CB 31.075 31.075 29.126 1.949 RESID 58 (Q): H 7.415 7.415 8.128 -0.713 RESID 59 (G): N 109.012 109.012 107.215 1.797 RESID 59 (G): C 174.856 174.856 174.740 0.116 RESID 59 (G): CA 46.761 46.761 45.403 1.358 RESID 59 (G): H 7.979 7.979 7.465 0.514 RESID 60 (R): N 115.906 115.906 119.035 -3.129 RESID 60 (R): HA 4.602 4.602 4.429 0.172 RESID 60 (R): C 175.847 175.847 174.990 0.857 RESID 60 (R): CA 55.808 55.808 54.601 1.207 RESID 60 (R): CB 32.406 32.406 30.197 2.209 RESID 60 (R): H 8.126 8.126 8.174 -0.048 RESID 61 (T): N 107.985 107.985 112.272 -4.287 RESID 61 (T): HA 4.125 4.125 4.433 -0.308 RESID 61 (T): C 173.654 173.654 173.945 -0.291 RESID 61 (T): CA 62.194 62.194 61.376 0.818 RESID 61 (T): CB 69.512 69.512 69.321 0.191 RESID 61 (T): H 7.663 7.663 7.739 -0.076 RESID 62 (S): N 113.733 113.733 120.481 -6.748 RESID 62 (S): HA 4.973 4.973 4.923 0.050 RESID 62 (S): C 173.207 173.207 173.146 0.061 RESID 62 (S): CA 56.343 56.343 55.823 0.520 RESID 62 (S): CB 63.992 63.992 64.576 -0.584 RESID 62 (S): H 7.057 7.057 8.245 -1.188 RESID 63 (P): HA 4.702 4.702 4.154 0.548 RESID 63 (P): CA 66.300 66.300 66.255 0.045 RESID 63 (P): CB 32.236 32.236 31.838 0.398 RESID 64 (N): N 114.886 114.886 117.097 -2.211 RESID 64 (N): HA 4.402 4.402 4.475 -0.073 RESID 64 (N): CA 56.251 56.251 55.985 0.266 RESID 64 (N): CB 38.037 38.037 37.659 0.378 RESID 64 (N): H 8.642 8.642 8.689 -0.047 RESID 65 (K): N 119.774 119.774 119.558 0.216 RESID 65 (K): HA 3.806 3.806 4.033 -0.227 RESID 65 (K): C 178.999 178.999 177.963 1.036 RESID 65 (K): CA 60.878 60.878 59.012 1.866 RESID 65 (K): CB 33.237 33.237 31.966 1.271 RESID 65 (K): H 7.882 7.882 8.290 -0.408 RESID 66 (L): N 117.686 117.686 117.205 0.481 RESID 66 (L): HA 4.022 4.022 4.266 -0.244 RESID 66 (L): C 178.928 178.928 178.765 0.163 RESID 66 (L): CA 57.917 57.917 56.675 1.242 RESID 66 (L): CB 41.533 41.533 42.444 -0.911 RESID 66 (L): H 8.666 8.666 7.862 0.804 RESID 67 (Q): N 124.469 124.469 119.935 4.534 RESID 67 (Q): HA 3.292 3.292 3.039 0.253 RESID 67 (Q): C 178.789 178.789 178.029 0.760 RESID 67 (Q): CA 59.891 59.891 58.322 1.569 RESID 67 (Q): CB 28.159 28.159 28.406 -0.247 RESID 67 (Q): H 8.997 8.997 8.169 0.827 RESID 68 (A): N 121.986 121.986 121.752 0.234 RESID 68 (A): HA 3.810 3.810 4.057 -0.247 RESID 68 (A): C 180.320 180.320 178.742 1.578 RESID 68 (A): CA 55.503 55.503 54.471 1.032 RESID 68 (A): CB 18.212 18.212 18.257 -0.045 RESID 68 (A): H 7.427 7.427 8.478 -1.051 RESID 69 (L): N 118.881 118.881 116.390 2.491 RESID 69 (L): HA 4.052 4.052 4.186 -0.134 RESID 69 (L): C 178.864 178.864 177.732 1.132 RESID 69 (L): CA 57.747 57.747 55.564 2.183 RESID 69 (L): CB 41.894 41.894 41.184 0.710 RESID 69 (L): H 8.143 8.143 7.198 0.945 RESID 70 (N): N 119.848 119.848 119.353 0.495 RESID 70 (N): HA 4.391 4.391 4.405 -0.014 RESID 70 (N): C 177.483 177.483 176.742 0.741 RESID 70 (N): CA 57.784 57.784 56.163 1.621 RESID 70 (N): CB 39.472 39.472 39.242 0.230 RESID 70 (N): H 8.456 8.456 7.884 0.572 RESID 71 (M): N 118.843 118.843 118.663 0.180 RESID 71 (M): HA 4.769 4.769 4.454 0.315 RESID 71 (M): C 178.279 178.279 178.331 -0.052 RESID 71 (M): CA 56.415 56.415 56.840 -0.425 RESID 71 (M): CB 29.788 29.788 31.611 -1.823 RESID 71 (M): H 7.757 7.757 7.507 0.250 RESID 72 (A): N 126.265 126.265 123.189 3.076 RESID 72 (A): HA 4.242 4.242 4.059 0.183 RESID 72 (A): C 179.059 179.059 179.150 -0.091 RESID 72 (A): CA 55.126 55.126 55.383 -0.257 RESID 72 (A): CB 18.923 18.923 17.783 1.140 RESID 72 (A): H 8.559 8.559 8.147 0.412 RESID 73 (F): N 118.887 118.887 119.951 -1.064 RESID 73 (F): HA 4.063 4.063 4.441 -0.378 RESID 73 (F): C 177.258 177.258 177.181 0.077 RESID 73 (F): CA 61.072 61.072 60.295 0.776 RESID 73 (F): CB 39.305 39.305 39.108 0.196 RESID 73 (F): H 8.337 8.337 7.569 0.768 RESID 74 (A): N 122.360 122.360 121.791 0.569 RESID 74 (A): HA 3.231 3.231 3.756 -0.525 RESID 74 (A): C 179.374 179.374 179.457 -0.083 RESID 74 (A): CA 55.816 55.816 55.012 0.804 RESID 74 (A): CB 18.881 18.881 18.158 0.723 RESID 74 (A): H 8.540 8.540 8.148 0.392 RESID 75 (S): N 112.265 112.265 114.137 -1.872 RESID 75 (S): HA 3.858 3.858 3.941 -0.083 RESID 75 (S): CA 62.251 62.251 62.342 -0.091 RESID 75 (S): CB 62.874 62.874 63.141 -0.267 RESID 75 (S): H 8.859 8.859 8.370 0.489 RESID 76 (S): N 118.859 118.859 118.923 -0.064 RESID 76 (S): HA 3.964 3.964 4.407 -0.443 RESID 76 (S): CA 63.066 63.066 61.108 1.958 RESID 76 (S): CB 63.377 63.377 62.998 0.379 RESID 76 (S): H 8.065 8.065 7.537 0.528 RESID 77 (M): N 120.030 120.030 121.692 -1.662 RESID 77 (M): HA 4.234 4.234 4.080 0.154 RESID 77 (M): C 178.354 178.354 178.331 0.023 RESID 77 (M): CA 57.167 57.167 56.467 0.700 RESID 77 (M): CB 32.728 32.728 30.689 2.039 RESID 77 (M): H 7.397 7.397 7.773 -0.376 RESID 78 (A): N 119.880 119.880 121.877 -1.997 RESID 78 (A): HA 3.903 3.903 3.916 -0.013 RESID 78 (A): C 178.354 178.354 179.216 -0.862 RESID 78 (A): CA 55.140 55.140 55.156 -0.016 RESID 78 (A): CB 19.101 19.101 17.549 1.552 RESID 78 (A): H 7.908 7.908 7.546 0.362 RESID 79 (E): N 117.907 117.907 119.471 -1.564 RESID 79 (E): HA 3.939 3.939 3.824 0.115 RESID 79 (E): C 178.894 178.894 178.992 -0.098 RESID 79 (E): CA 59.700 59.700 59.343 0.357 RESID 79 (E): CB 29.647 29.647 29.611 0.036 RESID 79 (E): H 8.576 8.576 7.481 1.095 RESID 80 (I): N 121.918 121.918 119.627 2.291 RESID 80 (I): HA 3.602 3.602 3.597 0.005 RESID 80 (I): C 179.014 179.014 177.928 1.086 RESID 80 (I): CA 65.131 65.131 65.165 -0.034 RESID 80 (I): CB 37.625 37.625 37.901 -0.276 RESID 80 (I): H 8.065 8.065 8.143 -0.078 RESID 81 (A): N 120.266 120.266 121.629 -1.363 RESID 81 (A): HA 4.148 4.148 4.473 -0.325 RESID 81 (A): C 177.258 177.258 180.437 -3.179 RESID 81 (A): CA 55.140 55.140 54.374 0.766 RESID 81 (A): CB 19.155 19.155 18.573 0.582 RESID 81 (A): H 8.169 8.169 8.060 0.108 RESID 82 (A): N 114.813 114.813 121.223 -6.410 RESID 82 (A): HA 4.051 4.051 4.028 0.023 RESID 82 (A): C 177.693 177.693 179.480 -1.787 RESID 82 (A): CA 53.767 53.767 54.590 -0.824 RESID 82 (A): CB 20.999 20.999 18.342 2.657 RESID 82 (A): H 8.019 8.019 8.479 -0.460 RESID 83 (S): N 110.140 110.140 115.089 -4.949 RESID 83 (S): HA 4.415 4.415 4.268 0.147 RESID 83 (S): C 174.856 174.856 175.135 -0.279 RESID 83 (S): CA 59.772 59.772 61.009 -1.237 RESID 83 (S): CB 64.952 64.952 63.764 1.188 RESID 83 (S): H 7.823 7.823 7.718 0.105 RESID 84 (E): N 120.696 120.696 118.356 2.340 RESID 84 (E): HA 4.501 4.501 4.528 -0.027 RESID 84 (E): C 176.597 176.597 175.208 1.389 RESID 84 (E): CA 56.596 56.596 56.072 0.524 RESID 84 (E): CB 28.537 28.537 32.232 -3.695 RESID 84 (E): H 7.666 7.666 7.698 -0.032 RESID 85 (E): N 124.951 124.951 123.127 1.824 RESID 85 (E): HA 4.262 4.262 4.374 -0.112 RESID 85 (E): C 177.258 177.258 177.413 -0.155 RESID 85 (E): CA 56.845 56.845 57.060 -0.215 RESID 85 (E): CB 30.803 30.803 30.787 0.016 RESID 85 (E): H 8.735 8.735 8.696 0.039 RESID 86 (G): N 110.356 110.356 109.641 0.715 RESID 86 (G): C 174.856 174.856 174.595 0.261 RESID 86 (G): CA 44.390 44.390 45.654 -1.264 RESID 86 (G): H 8.609 8.609 8.677 -0.068 RESID 87 (G): N 107.569 107.569 109.272 -1.703 RESID 87 (G): C 174.436 174.436 173.445 0.991 RESID 87 (G): CA 44.260 44.260 44.328 -0.068 RESID 87 (G): H 7.931 7.931 8.219 -0.288 RESID 88 (G): N 109.889 109.889 107.054 2.835 RESID 88 (G): C 173.325 173.325 172.453 0.872 RESID 88 (G): CA 45.166 45.166 45.205 -0.039 RESID 88 (G): H 8.650 8.650 7.579 1.071 RESID 89 (S): N 114.731 114.731 113.568 1.163 RESID 89 (S): HA 4.411 4.411 4.779 -0.368 RESID 89 (S): C 175.066 175.066 176.063 -0.997 RESID 89 (S): CA 57.363 57.363 55.799 1.564 RESID 89 (S): CB 62.483 62.483 65.667 -3.184 RESID 89 (S): H 8.640 8.640 8.021 0.619 RESID 90 (L): N 123.210 123.210 123.678 -0.468 RESID 90 (L): HA 3.975 3.975 4.150 -0.175 RESID 90 (L): C 179.434 179.434 178.344 1.090 RESID 90 (L): CA 58.343 58.343 57.895 0.447 RESID 90 (L): CB 41.364 41.364 42.104 -0.740 RESID 90 (L): H 8.976 8.976 8.783 0.193 RESID 91 (S): N 115.789 115.789 113.964 1.825 RESID 91 (S): HA 4.149 4.149 4.307 -0.158 RESID 91 (S): C 177.325 177.325 175.805 1.520 RESID 91 (S): CA 61.794 61.794 62.111 -0.317 RESID 91 (S): CB 62.276 62.276 62.382 -0.106 RESID 91 (S): H 8.612 8.612 8.357 0.255 RESID 92 (T): N 122.677 122.677 118.995 3.682 RESID 92 (T): HA 3.919 3.919 4.065 -0.146 RESID 92 (T): C 176.162 176.162 176.593 -0.431 RESID 92 (T): CA 66.719 66.719 66.195 0.524 RESID 92 (T): CB 68.236 68.236 68.360 -0.124 RESID 92 (T): H 7.871 7.871 8.095 -0.224 RESID 93 (K): N 119.820 119.820 119.361 0.459 RESID 93 (K): HA 3.569 3.569 4.230 -0.661 RESID 93 (K): CA 60.652 60.652 59.091 1.561 RESID 93 (K): CB 33.728 33.728 31.339 2.389 RESID 93 (K): H 8.263 8.263 7.535 0.728 RESID 94 (T): N 113.759 113.759 118.103 -4.344 RESID 94 (T): HA 3.692 3.692 4.089 -0.397 RESID 94 (T): C 177.033 177.033 176.281 0.752 RESID 94 (T): CA 68.122 68.122 67.505 0.617 RESID 94 (T): CB 68.342 68.342 68.596 -0.254 RESID 94 (T): H 8.448 8.448 7.608 0.840 RESID 95 (S): N 117.547 117.547 116.315 1.232 RESID 95 (S): HA 4.262 4.262 4.266 -0.004 RESID 95 (S): C 177.828 177.828 176.898 0.930 RESID 95 (S): CA 61.758 61.758 61.508 0.250 RESID 95 (S): CB 62.667 62.667 62.986 -0.319 RESID 95 (S): H 8.173 8.173 8.574 -0.401 RESID 96 (S): N 121.366 121.366 118.758 2.608 RESID 96 (S): HA 4.035 4.035 4.328 -0.293 RESID 96 (S): CA 62.467 62.467 62.294 0.173 RESID 96 (S): CB 61.755 61.755 63.144 -1.389 RESID 96 (S): H 8.830 8.830 7.771 1.059 RESID 97 (I): N 121.943 121.943 121.805 0.138 RESID 97 (I): HA 3.809 3.809 3.897 -0.088 RESID 97 (I): C 177.693 177.693 177.673 0.020 RESID 97 (I): CA 66.042 66.042 65.413 0.629 RESID 97 (I): CB 37.536 37.536 37.879 -0.343 RESID 97 (I): H 8.380 8.380 7.900 0.480 RESID 98 (A): N 122.507 122.507 122.139 0.368 RESID 98 (A): HA 4.040 4.040 4.047 -0.007 RESID 98 (A): C 180.740 180.740 179.764 0.976 RESID 98 (A): CA 56.388 56.388 55.627 0.761 RESID 98 (A): CB 18.154 18.154 18.053 0.101 RESID 98 (A): H 8.624 8.624 8.265 0.359 RESID 99 (S): N 115.850 115.850 114.389 1.461 RESID 99 (S): HA 4.325 4.325 4.276 0.049 RESID 99 (S): C 177.168 177.168 176.462 0.706 RESID 99 (S): CA 61.867 61.867 60.952 0.915 RESID 99 (S): CB 63.200 63.200 63.016 0.184 RESID 99 (S): H 8.667 8.667 7.921 0.746 RESID 100 (A): N 124.410 124.410 124.058 0.352 RESID 100 (A): HA 4.142 4.142 4.020 0.122 RESID 100 (A): CA 55.388 55.388 54.899 0.489 RESID 100 (A): CB 18.627 18.627 18.208 0.419 RESID 100 (A): H 8.744 8.744 7.802 0.942 RESID 101 (M): N 119.346 119.346 118.667 0.679 RESID 101 (M): HA 4.368 4.368 4.345 0.023 RESID 101 (M): CA 59.163 59.163 57.590 1.573 RESID 101 (M): CB 33.233 33.233 31.886 1.347 RESID 101 (M): H 9.152 9.152 8.991 0.161 RESID 102 (S): N 117.124 117.124 115.562 1.562 RESID 102 (S): HA 4.382 4.382 4.221 0.161 RESID 102 (S): CA 63.424 63.424 62.362 1.062 RESID 102 (S): CB 62.639 62.639 62.818 -0.179 RESID 102 (S): H 8.766 8.766 8.229 0.537 RESID 103 (N): N 118.601 118.601 119.458 -0.857 RESID 103 (N): HA 4.466 4.466 4.509 -0.043 RESID 103 (N): CA 56.639 56.639 56.040 0.599 RESID 103 (N): CB 38.307 38.307 38.543 -0.236 RESID 103 (N): H 8.298 8.298 7.969 0.329 RESID 104 (A): N 122.821 122.821 122.593 0.228 RESID 104 (A): HA 4.239 4.239 3.987 0.252 RESID 104 (A): C 181.701 181.701 179.904 1.797 RESID 104 (A): CA 55.272 55.272 54.543 0.729 RESID 104 (A): CB 18.174 18.174 17.833 0.341 RESID 104 (A): H 7.969 7.969 7.962 0.007 RESID 105 (F): N 119.585 119.585 117.066 2.519 RESID 105 (F): HA 4.208 4.208 4.414 -0.206 RESID 105 (F): C 179.224 179.224 178.037 1.187 RESID 105 (F): CA 64.122 64.122 62.001 2.121 RESID 105 (F): CB 39.567 39.567 38.952 0.615 RESID 105 (F): H 8.647 8.647 8.195 0.452 RESID 106 (L): N 121.925 121.925 118.722 3.203 RESID 106 (L): HA 3.699 3.699 4.042 -0.343 RESID 106 (L): C 179.074 179.074 179.384 -0.310 RESID 106 (L): CA 59.055 59.055 57.672 1.383 RESID 106 (L): CB 41.462 41.462 41.578 -0.116 RESID 106 (L): H 8.450 8.450 7.311 1.139 RESID 107 (Q): N 115.214 115.214 117.242 -2.028 RESID 107 (Q): HA 4.102 4.102 4.196 -0.094 RESID 107 (Q): C 176.822 176.822 177.393 -0.571 RESID 107 (Q): CA 57.586 57.586 57.712 -0.127 RESID 107 (Q): CB 29.279 29.279 28.421 0.858 RESID 107 (Q): H 8.444 8.444 8.232 0.212 RESID 108 (T): N 109.014 109.014 111.168 -2.154 RESID 108 (T): HA 4.369 4.369 4.409 -0.040 RESID 108 (T): C 175.952 175.952 175.907 0.045 RESID 108 (T): CA 63.658 63.658 63.249 0.409 RESID 108 (T): CB 70.179 70.179 69.527 0.652 RESID 108 (T): H 7.631 7.631 7.698 -0.067 RESID 109 (T): N 110.844 110.844 114.679 -3.835 RESID 109 (T): HA 4.477 4.477 4.318 0.159 RESID 109 (T): C 176.162 176.162 175.743 0.419 RESID 109 (T): CA 61.728 61.728 62.801 -1.073 RESID 109 (T): CB 70.659 70.659 69.442 1.217 RESID 109 (T): H 8.623 8.623 7.873 0.750 RESID 110 (G): N 109.549 109.549 109.845 -0.296 RESID 110 (G): C 172.889 172.889 173.186 -0.297 RESID 110 (G): CA 45.543 45.543 44.981 0.562 RESID 110 (G): H 8.113 8.113 8.379 -0.266 RESID 111 (V): N 118.903 118.903 118.443 0.460 RESID 111 (V): HA 4.256 4.256 4.376 -0.120 RESID 111 (V): C 174.421 174.421 174.075 0.346 RESID 111 (V): CA 60.761 60.761 61.079 -0.318 RESID 111 (V): CB 35.510 35.510 35.270 0.240 RESID 111 (V): H 7.724 7.724 7.671 0.053 RESID 112 (V): N 124.398 124.398 123.717 0.681 RESID 112 (V): HA 3.233 3.233 4.042 -0.809 RESID 112 (V): C 174.646 174.646 175.620 -0.974 RESID 112 (V): CA 63.735 63.735 60.577 3.158 RESID 112 (V): CB 32.806 32.806 33.362 -0.556 RESID 112 (V): H 8.627 8.627 8.165 0.462 RESID 113 (N): HA 4.569 4.569 4.437 0.132 RESID 113 (N): CA 51.207 51.207 55.208 -4.001 RESID 113 (N): CB 38.381 38.381 38.681 -0.300 RESID 114 (Q): N 125.364 125.364 114.695 10.669 RESID 114 (Q): HA 3.940 3.940 4.444 -0.504 RESID 114 (Q): C 174.811 174.811 173.775 1.036 RESID 114 (Q): CA 59.636 59.636 57.488 2.148 RESID 114 (Q): CB 26.092 26.092 27.678 -1.586 RESID 114 (Q): H 8.731 8.731 8.091 0.640 RESID 115 (P): HA 4.268 4.268 4.582 -0.314 RESID 115 (P): CA 66.661 66.661 64.216 2.445 RESID 115 (P): CB 31.197 31.197 31.638 -0.441 RESID 116 (F): N 118.102 118.102 120.675 -2.573 RESID 116 (F): HA 4.261 4.261 4.157 0.104 RESID 116 (F): C 176.597 176.597 177.102 -0.505 RESID 116 (F): CA 61.290 61.290 62.037 -0.747 RESID 116 (F): CB 39.580 39.580 39.164 0.416 RESID 116 (F): H 7.712 7.712 8.111 -0.399 RESID 117 (I): N 118.950 118.950 117.097 1.853 RESID 117 (I): HA 3.654 3.654 3.888 -0.234 RESID 117 (I): C 178.789 178.789 178.118 0.671 RESID 117 (I): CA 64.640 64.640 63.861 0.779 RESID 117 (I): CB 36.514 36.514 36.785 -0.272 RESID 117 (I): H 7.747 7.747 8.209 -0.462 RESID 118 (N): N 119.204 119.204 118.735 0.469 RESID 118 (N): HA 4.367 4.367 4.485 -0.118 RESID 118 (N): C 177.033 177.033 177.976 -0.943 RESID 118 (N): CA 55.781 55.781 56.034 -0.253 RESID 118 (N): CB 37.485 37.485 37.915 -0.430 RESID 118 (N): H 8.847 8.847 7.826 1.021 RESID 119 (E): N 120.684 120.684 119.877 0.807 RESID 119 (E): HA 3.965 3.965 4.121 -0.156 RESID 119 (E): C 178.564 178.564 178.714 -0.150 RESID 119 (E): CA 59.114 59.114 58.362 0.752 RESID 119 (E): CB 28.518 28.518 28.821 -0.303 RESID 119 (E): H 8.081 8.081 8.138 -0.057 RESID 120 (I): N 118.037 118.037 118.463 -0.426 RESID 120 (I): HA 3.572 3.572 3.795 -0.223 RESID 120 (I): C 178.279 178.279 177.941 0.338 RESID 120 (I): CA 63.098 63.098 64.035 -0.937 RESID 120 (I): CB 35.252 35.252 36.383 -1.131 RESID 120 (I): H 7.948 7.948 7.802 0.146 RESID 121 (T): N 113.671 113.671 111.892 1.779 RESID 121 (T): HA 3.804 3.804 4.031 -0.227 RESID 121 (T): C 177.258 177.258 176.707 0.551 RESID 121 (T): CA 66.771 66.771 66.165 0.606 RESID 121 (T): CB 68.293 68.293 68.293 -0.000 RESID 121 (T): H 8.345 8.345 7.732 0.613 RESID 122 (Q): N 121.849 121.849 121.049 0.800 RESID 122 (Q): HA 3.999 3.999 4.179 -0.180 RESID 122 (Q): C 179.014 179.014 178.396 0.618 RESID 122 (Q): CA 58.766 58.766 58.364 0.402 RESID 122 (Q): CB 28.432 28.432 28.365 0.067 RESID 122 (Q): H 7.589 7.589 7.483 0.106 RESID 123 (L): N 120.855 120.855 121.026 -0.171 RESID 123 (L): HA 3.418 3.418 4.160 -0.742 RESID 123 (L): C 178.354 178.354 178.898 -0.544 RESID 123 (L): CA 57.816 57.816 58.251 -0.435 RESID 123 (L): CB 40.851 40.851 41.511 -0.660 RESID 123 (L): H 8.081 8.081 7.612 0.469 RESID 124 (V): N 115.864 115.864 116.867 -1.003 RESID 124 (V): HA 3.350 3.350 3.747 -0.397 RESID 124 (V): C 177.453 177.453 178.495 -1.042 RESID 124 (V): CA 67.473 67.473 65.353 2.120 RESID 124 (V): CB 31.606 31.606 30.585 1.021 RESID 124 (V): H 7.574 7.574 7.697 -0.123 RESID 125 (S): N 110.334 110.334 114.885 -4.551 RESID 125 (S): HA 4.054 4.054 4.276 -0.222 RESID 125 (S): C 175.937 175.937 176.532 -0.595 RESID 125 (S): CA 61.763 61.763 61.207 0.556 RESID 125 (S): CB 62.864 62.864 63.517 -0.654 RESID 125 (S): H 6.950 6.950 7.461 -0.511 RESID 126 (M): N 121.750 121.750 119.547 2.203 RESID 126 (M): HA 3.951 3.951 4.251 -0.300 RESID 126 (M): C 179.254 179.254 178.516 0.738 RESID 126 (M): CA 59.246 59.246 58.794 0.452 RESID 126 (M): CB 33.265 33.265 32.517 0.748 RESID 126 (M): H 8.113 8.113 8.377 -0.264 RESID 127 (F): N 118.909 118.909 118.172 0.737 RESID 127 (F): HA 4.643 4.643 4.199 0.444 RESID 127 (F): C 178.128 178.128 176.891 1.237 RESID 127 (F): CA 56.759 56.759 61.136 -4.377 RESID 127 (F): CB 37.061 37.061 38.188 -1.127 RESID 127 (F): H 8.791 8.791 8.684 0.107 RESID 128 (A): N 122.620 122.620 120.777 1.843 RESID 128 (A): HA 4.176 4.176 4.201 -0.025 RESID 128 (A): C 178.789 178.789 178.654 0.135 RESID 128 (A): CA 54.665 54.665 54.338 0.327 RESID 128 (A): CB 19.165 19.165 18.680 0.485 RESID 128 (A): H 8.235 8.235 7.402 0.833 RESID 129 (Q): N 116.507 116.507 116.825 -0.318 RESID 129 (Q): HA 4.225 4.225 4.234 -0.009 RESID 129 (Q): C 177.258 177.258 177.992 -0.734 RESID 129 (Q): CA 57.018 57.018 57.138 -0.120 RESID 129 (Q): CB 29.125 29.125 28.459 0.666 RESID 129 (Q): H 7.715 7.715 7.718 -0.003 RESID 130 (A): N 122.020 122.020 121.126 0.894 RESID 130 (A): HA 4.220 4.220 4.022 0.198 RESID 130 (A): C 178.564 178.564 178.313 0.251 RESID 130 (A): CA 53.806 53.806 53.811 -0.005 RESID 130 (A): CB 18.960 18.960 18.543 0.417 RESID 130 (A): H 7.775 7.775 7.442 0.333 RESID 131 (G): N 106.006 106.006 104.626 1.380 RESID 131 (G): C 173.970 173.970 175.265 -1.295 RESID 131 (G): CA 46.113 46.113 46.230 -0.117 RESID 131 (G): H 8.110 8.110 8.268 -0.158 RESID 132 (M): N 118.637 118.637 117.250 1.387 RESID 132 (M): HA 4.401 4.401 4.412 -0.011 RESID 132 (M): C 175.952 175.952 176.178 -0.226 RESID 132 (M): CA 56.375 56.375 56.100 0.275 RESID 132 (M): CB 32.939 32.939 30.613 2.325 RESID 132 (M): H 7.945 7.945 8.174 -0.229 RESID 133 (N): N 117.955 117.955 116.038 1.917 RESID 133 (N): HA 4.771 4.771 4.648 0.123 RESID 133 (N): C 174.646 174.646 175.478 -0.832 RESID 133 (N): CA 53.488 53.488 53.868 -0.380 RESID 133 (N): CB 39.376 39.376 38.301 1.075 RESID 133 (N): H 8.283 8.283 8.128 0.155 RESID 134 (D): N 120.891 120.891 120.864 0.027 RESID 134 (D): HA 4.619 4.619 4.673 -0.054 RESID 134 (D): C 176.162 176.162 176.832 -0.670 RESID 134 (D): CA 54.401 54.401 55.620 -1.219 RESID 134 (D): CB 41.173 41.173 42.594 -1.421 RESID 134 (D): H 8.192 8.192 7.622 0.570 RESID 135 (V): N 119.737 119.737 115.851 3.886 RESID 135 (V): HA 4.180 4.180 3.644 0.536 RESID 135 (V): C 176.162 176.162 175.102 1.060 RESID 135 (V): CA 62.146 62.146 63.738 -1.592 RESID 135 (V): CB 32.730 32.730 29.796 2.934 RESID 135 (V): H 8.056 8.056 8.009 0.047 RESID 136 (S): N 119.689 119.689 110.294 9.395 RESID 136 (S): HA 4.427 4.427 4.078 0.349 RESID 136 (S): C 173.325 173.325 174.512 -1.187 RESID 136 (S): CA 58.351 58.351 59.706 -1.355 RESID 136 (S): CB 64.031 64.031 61.224 2.807 RESID 136 (S): H 8.355 8.355 8.476 -0.121 N HA C CA CB H RESID 4 (N): -0.706 0.221 ----- -0.157 1.029 -0.252 RESID 5 (S): 0.309 0.070 ----- -0.529 0.554 -0.243 RESID 6 (H): -5.812 -0.157 ----- 1.411 -0.566 0.431 RESID 7 (T): -0.537 0.172 -0.032 -0.873 0.854 -0.213 RESID 8 (T): -3.072 0.104 0.493 -0.815 -6.443 0.476 RESID 9 (P): ----- -0.339 ----- -0.976 -0.134 ----- RESID 10 (W): -2.413 -0.465 0.504 0.646 -0.655 -0.308 RESID 11 (T): -1.889 -0.296 -0.152 1.660 0.556 -0.248 RESID 12 (N): -1.975 -0.439 -0.128 1.625 -0.232 -0.275 RESID 13 (P): ----- -0.194 ----- 0.293 0.081 ----- RESID 14 (G): 0.410 ----- -0.197 0.308 ----- 0.547 RESID 15 (L): 0.498 0.063 -0.518 0.801 0.597 -0.757 RESID 16 (A): 0.973 0.051 -0.309 1.003 0.467 -0.194 RESID 17 (E): 0.498 -0.334 -0.763 0.891 -0.866 0.032 RESID 18 (N): -1.274 -0.107 1.060 0.817 0.024 0.220 RESID 19 (F): 0.760 -0.095 -0.475 -0.277 0.572 1.048 RESID 20 (M): 3.389 -0.581 1.258 2.803 2.894 -0.238 RESID 21 (N): -4.079 -0.012 0.354 -0.848 -0.511 0.449 RESID 22 (S): 1.602 -0.087 1.760 0.969 -0.367 0.388 RESID 23 (F): -0.941 -0.505 -0.975 1.536 -1.276 0.917 RESID 24 (M): -0.303 0.315 1.296 -0.791 0.613 -0.767 RESID 25 (Q): 1.053 -0.089 1.973 0.276 0.507 0.315 RESID 26 (G): -0.278 ----- 0.595 1.525 ----- 0.353 RESID 27 (L): -0.762 -0.151 0.079 0.748 0.370 -0.052 RESID 28 (S): -4.004 -0.195 -0.956 1.301 0.568 -0.536 RESID 29 (S): -0.763 0.169 -0.165 -0.005 0.308 -0.255 RESID 30 (M): -0.500 0.021 -1.558 1.220 0.530 0.249 RESID 31 (P): ----- 0.168 ----- -0.488 0.789 ----- RESID 32 (G): -2.065 ----- -1.649 0.083 ----- 0.423 RESID 33 (F): -3.115 0.513 2.398 -0.150 0.073 0.659 RESID 34 (T): 0.940 -0.150 0.115 0.366 -0.435 0.803 RESID 35 (A): -0.815 -0.083 1.128 0.464 -0.345 0.308 RESID 36 (S): 0.447 0.157 0.305 0.153 -0.005 -0.185 RESID 37 (Q): 1.267 -0.068 0.534 0.205 -1.007 -0.063 RESID 38 (L): -2.430 -0.089 0.268 -0.032 -0.191 -0.288 RESID 39 (D): 0.570 0.024 0.874 -0.029 0.985 -0.339 RESID 40 (D): 4.015 -0.256 0.940 1.214 -1.748 0.728 RESID 41 (M): 2.022 -0.869 -0.615 1.522 1.438 0.292 RESID 42 (S): -1.833 -0.209 0.685 -0.133 0.377 0.141 RESID 43 (T): -0.772 -0.193 0.653 -0.251 0.987 0.648 RESID 44 (I): 0.967 -0.076 1.059 -1.049 -1.240 0.101 RESID 45 (A): 0.808 0.172 0.110 0.866 0.075 0.803 RESID 46 (Q): -0.786 -0.065 0.424 0.613 0.459 0.233 RESID 47 (S): -1.523 0.018 0.932 0.888 -0.029 0.297 RESID 48 (M): 1.635 0.062 -0.685 0.462 0.166 -0.070 RESID 49 (V): 6.187 -0.285 0.044 1.401 1.719 0.572 RESID 50 (Q): -0.910 -0.037 1.016 0.289 -0.297 0.430 RESID 51 (S): 0.583 -0.327 -0.329 0.853 0.061 0.159 RESID 52 (I): 0.919 -0.228 1.123 0.900 -0.357 -0.054 RESID 53 (Q): 0.535 -0.063 0.700 0.205 -0.140 0.298 RESID 54 (S): -2.520 0.086 0.299 -1.024 -0.006 0.645 RESID 55 (L): -0.643 0.034 0.959 -0.002 1.151 0.284 RESID 56 (A): 1.085 0.160 1.122 0.299 -0.192 0.982 RESID 57 (A): 2.592 0.071 -0.331 0.683 -0.525 0.389 RESID 58 (Q): -3.358 0.070 0.428 -0.171 1.949 -0.713 RESID 59 (G): 1.797 ----- 0.116 1.358 ----- 0.514 RESID 60 (R): -3.129 0.172 0.857 1.207 2.209 -0.048 RESID 61 (T): -4.287 -0.308 -0.291 0.818 0.191 -0.076 RESID 62 (S): -6.748 0.050 0.061 0.520 -0.584 -1.188 RESID 63 (P): ----- 0.548 ----- 0.045 0.398 ----- RESID 64 (N): -2.211 -0.073 ----- 0.266 0.378 -0.047 RESID 65 (K): 0.216 -0.227 1.036 1.866 1.271 -0.408 RESID 66 (L): 0.481 -0.244 0.163 1.242 -0.911 0.804 RESID 67 (Q): 4.534 0.253 0.760 1.569 -0.247 0.827 RESID 68 (A): 0.234 -0.247 1.578 1.032 -0.045 -1.051 RESID 69 (L): 2.491 -0.134 1.132 2.183 0.710 0.945 RESID 70 (N): 0.495 -0.014 0.741 1.621 0.230 0.572 RESID 71 (M): 0.180 0.315 -0.052 -0.425 -1.823 0.250 RESID 72 (A): 3.076 0.183 -0.091 -0.257 1.140 0.412 RESID 73 (F): -1.064 -0.378 0.077 0.776 0.196 0.768 RESID 74 (A): 0.569 -0.525 -0.083 0.804 0.723 0.392 RESID 75 (S): -1.872 -0.083 ----- -0.091 -0.267 0.489 RESID 76 (S): -0.064 -0.443 ----- 1.958 0.379 0.528 RESID 77 (M): -1.662 0.154 0.023 0.700 2.039 -0.376 RESID 78 (A): -1.997 -0.013 -0.862 -0.016 1.552 0.362 RESID 79 (E): -1.564 0.115 -0.098 0.357 0.036 1.095 RESID 80 (I): 2.291 0.005 1.086 -0.034 -0.276 -0.078 RESID 81 (A): -1.363 -0.325 -3.179 0.766 0.582 0.108 RESID 82 (A): -6.410 0.023 -1.787 -0.824 2.657 -0.460 RESID 83 (S): -4.949 0.147 -0.279 -1.237 1.188 0.105 RESID 84 (E): 2.340 -0.027 1.389 0.524 -3.695 -0.032 RESID 85 (E): 1.824 -0.112 -0.155 -0.215 0.016 0.039 RESID 86 (G): 0.715 ----- 0.261 -1.264 ----- -0.068 RESID 87 (G): -1.703 ----- 0.991 -0.068 ----- -0.288 RESID 88 (G): 2.835 ----- 0.872 -0.039 ----- 1.071 RESID 89 (S): 1.163 -0.368 -0.997 1.564 -3.184 0.619 RESID 90 (L): -0.468 -0.175 1.090 0.447 -0.740 0.193 RESID 91 (S): 1.825 -0.158 1.520 -0.317 -0.106 0.255 RESID 92 (T): 3.682 -0.146 -0.431 0.524 -0.124 -0.224 RESID 93 (K): 0.459 -0.661 ----- 1.561 2.389 0.728 RESID 94 (T): -4.344 -0.397 0.752 0.617 -0.254 0.840 RESID 95 (S): 1.232 -0.004 0.930 0.250 -0.319 -0.401 RESID 96 (S): 2.608 -0.293 ----- 0.173 -1.389 1.059 RESID 97 (I): 0.138 -0.088 0.020 0.629 -0.343 0.480 RESID 98 (A): 0.368 -0.007 0.976 0.761 0.101 0.359 RESID 99 (S): 1.461 0.049 0.706 0.915 0.184 0.746 RESID 100 (A): 0.352 0.122 ----- 0.489 0.419 0.942 RESID 101 (M): 0.679 0.023 ----- 1.573 1.347 0.161 RESID 102 (S): 1.562 0.161 ----- 1.062 -0.179 0.537 RESID 103 (N): -0.857 -0.043 ----- 0.599 -0.236 0.329 RESID 104 (A): 0.228 0.252 1.797 0.729 0.341 0.007 RESID 105 (F): 2.519 -0.206 1.187 2.121 0.615 0.452 RESID 106 (L): 3.203 -0.343 -0.310 1.383 -0.116 1.139 RESID 107 (Q): -2.028 -0.094 -0.571 -0.127 0.858 0.212 RESID 108 (T): -2.154 -0.040 0.045 0.409 0.652 -0.067 RESID 109 (T): -3.835 0.159 0.419 -1.073 1.217 0.750 RESID 110 (G): -0.296 ----- -0.297 0.562 ----- -0.266 RESID 111 (V): 0.460 -0.120 0.346 -0.318 0.240 0.053 RESID 112 (V): 0.681 -0.809 -0.974 3.158 -0.556 0.462 RESID 113 (N): ----- 0.132 ----- -4.001 -0.300 ----- RESID 114 (Q): 10.669 -0.504 1.036 2.148 -1.586 0.640 RESID 115 (P): ----- -0.314 ----- 2.445 -0.441 ----- RESID 116 (F): -2.573 0.104 -0.505 -0.747 0.416 -0.399 RESID 117 (I): 1.853 -0.234 0.671 0.779 -0.272 -0.462 RESID 118 (N): 0.469 -0.118 -0.943 -0.253 -0.430 1.021 RESID 119 (E): 0.807 -0.156 -0.150 0.752 -0.303 -0.057 RESID 120 (I): -0.426 -0.223 0.338 -0.937 -1.131 0.146 RESID 121 (T): 1.779 -0.227 0.551 0.606 -0.000 0.613 RESID 122 (Q): 0.800 -0.180 0.618 0.402 0.067 0.106 RESID 123 (L): -0.171 -0.742 -0.544 -0.435 -0.660 0.469 RESID 124 (V): -1.003 -0.397 -1.042 2.120 1.021 -0.123 RESID 125 (S): -4.551 -0.222 -0.595 0.556 -0.654 -0.511 RESID 126 (M): 2.203 -0.300 0.738 0.452 0.748 -0.264 RESID 127 (F): 0.737 0.444 1.237 -4.377 -1.127 0.107 RESID 128 (A): 1.843 -0.025 0.135 0.327 0.485 0.833 RESID 129 (Q): -0.318 -0.009 -0.734 -0.120 0.666 -0.003 RESID 130 (A): 0.894 0.198 0.251 -0.005 0.417 0.333 RESID 131 (G): 1.380 ----- -1.295 -0.117 ----- -0.158 RESID 132 (M): 1.387 -0.011 -0.226 0.275 2.325 -0.229 RESID 133 (N): 1.917 0.123 -0.832 -0.380 1.075 0.155 RESID 134 (D): 0.027 -0.054 -0.670 -1.219 -1.421 0.570 RESID 135 (V): 3.886 0.536 1.060 -1.592 2.934 0.047 RESID 136 (S): 9.395 0.349 -1.187 -1.355 2.807 -0.121 DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 128 Average Difference: -0.066 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 144 Average Difference: 0.055 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 115 Average Difference: -0.209 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 134 Average Difference: -0.383 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 124 Average Difference: -0.135 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 128 Average Difference: -0.205 +/- 0.470 ppm