For BMRB entry 19562: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.934 -0.315 RESID 9 (H): CA 56.148 56.148 56.425 -0.277 RESID 9 (H): CB 29.609 29.609 30.599 -0.990 RESID 10 (M): N 120.964 120.964 120.732 0.232 RESID 10 (M): HA 4.395 4.395 4.373 0.022 RESID 10 (M): CA 55.153 55.153 57.648 -2.494 RESID 10 (M): CB 32.293 32.293 33.144 -0.851 RESID 10 (M): H 8.274 8.274 8.432 -0.158 RESID 11 (D): N 120.989 120.989 117.794 3.195 RESID 11 (D): HA 4.746 4.746 4.714 0.032 RESID 11 (D): CA 54.200 54.200 54.003 0.197 RESID 11 (D): CB 40.200 40.200 41.236 -1.036 RESID 11 (D): H 8.281 8.281 8.135 0.146 RESID 12 (T): N 113.244 113.244 113.175 0.069 RESID 12 (T): HA 4.312 4.312 4.373 -0.061 RESID 12 (T): CA 61.218 61.218 62.409 -1.191 RESID 12 (T): CB 69.316 69.316 67.971 1.345 RESID 12 (T): H 7.979 7.979 7.950 0.029 RESID 13 (V): N 123.579 123.579 127.471 -3.892 RESID 13 (V): HA 4.404 4.404 4.379 0.025 RESID 13 (V): CA 59.234 59.234 60.027 -0.793 RESID 13 (V): CB 32.299 32.299 33.200 -0.901 RESID 13 (V): H 8.021 8.021 7.720 0.301 RESID 14 (P): HA 4.427 4.427 4.660 -0.233 RESID 14 (P): CA 62.900 62.900 61.982 0.918 RESID 14 (P): CB 31.790 31.790 32.575 -0.785 RESID 15 (D): N 120.556 120.556 117.745 2.811 RESID 15 (D): HA 4.452 4.452 4.277 0.175 RESID 15 (D): CA 54.421 54.421 55.655 -1.234 RESID 15 (D): CB 40.558 40.558 40.922 -0.364 RESID 15 (D): H 8.471 8.471 8.901 -0.430 RESID 16 (N): N 116.991 116.991 114.232 2.759 RESID 16 (N): HA 4.604 4.604 4.643 -0.039 RESID 16 (N): CA 52.282 52.282 52.226 0.056 RESID 16 (N): CB 37.731 37.731 41.033 -3.302 RESID 16 (N): H 8.111 8.111 7.314 0.797 RESID 17 (H): N 119.335 119.335 116.176 3.159 RESID 17 (H): HA 4.412 4.412 4.116 0.296 RESID 17 (H): CA 56.436 56.436 59.747 -3.311 RESID 17 (H): CB 30.009 30.009 28.508 1.501 RESID 17 (H): H 8.014 8.014 8.883 -0.869 RESID 18 (R): N 122.269 122.269 119.170 3.099 RESID 18 (R): HA 3.983 3.983 4.040 -0.057 RESID 18 (R): CA 57.419 57.419 56.511 0.908 RESID 18 (R): CB 29.781 29.781 30.955 -1.174 RESID 18 (R): H 8.209 8.209 8.092 0.117 RESID 19 (N): N 114.495 114.495 116.298 -1.803 RESID 19 (N): HA 4.715 4.715 4.220 0.495 RESID 19 (N): CA 52.723 52.723 55.164 -2.441 RESID 19 (N): CB 38.034 38.034 39.033 -1.000 RESID 19 (N): H 8.565 8.565 7.727 0.838 RESID 20 (K): N 117.932 117.932 120.174 -2.242 RESID 20 (K): HA 5.257 5.257 4.187 1.070 RESID 20 (K): CA 54.736 54.736 55.715 -0.979 RESID 20 (K): CB 35.015 35.015 31.494 3.521 RESID 20 (K): H 7.040 7.040 7.779 -0.739 RESID 21 (F): N 120.620 120.620 127.650 -7.030 RESID 21 (F): HA 4.509 4.509 4.590 -0.081 RESID 21 (F): CA 55.921 55.921 54.749 1.172 RESID 21 (F): CB 42.198 42.198 41.466 0.732 RESID 21 (F): H 9.389 9.389 8.158 1.231 RESID 22 (K): N 125.637 125.637 127.603 -1.966 RESID 22 (K): HA 4.737 4.737 4.429 0.308 RESID 22 (K): CA 56.972 56.972 56.085 0.887 RESID 22 (K): CB 31.306 31.306 31.042 0.264 RESID 22 (K): H 9.258 9.258 8.993 0.265 RESID 23 (V): N 118.282 118.282 118.533 -0.251 RESID 23 (V): HA 5.627 5.627 4.402 1.225 RESID 23 (V): CA 58.385 58.385 59.120 -0.735 RESID 23 (V): CB 36.516 36.516 34.074 2.442 RESID 23 (V): H 8.672 8.672 7.813 0.859 RESID 24 (I): N 120.397 120.397 120.112 0.285 RESID 24 (I): HA 4.813 4.813 4.417 0.396 RESID 24 (I): CA 60.161 60.161 59.906 0.255 RESID 24 (I): CB 42.068 42.068 40.736 1.332 RESID 24 (I): H 8.824 8.824 8.290 0.534 RESID 25 (N): N 127.655 127.655 127.875 -0.220 RESID 25 (N): HA 4.501 4.501 4.809 -0.308 RESID 25 (N): CA 54.201 54.201 53.998 0.202 RESID 25 (N): CB 39.520 39.520 38.160 1.360 RESID 25 (N): H 9.232 9.232 8.569 0.663 RESID 26 (V): N 116.322 116.322 116.873 -0.551 RESID 26 (V): HA 5.542 5.542 5.246 0.296 RESID 26 (V): CA 57.772 57.772 59.526 -1.754 RESID 26 (V): CB 35.270 35.270 34.984 0.286 RESID 26 (V): H 7.680 7.680 7.487 0.193 RESID 27 (D): N 117.000 117.000 125.748 -8.748 RESID 27 (D): HA 4.093 4.093 4.890 -0.797 RESID 27 (D): CA 50.962 50.962 53.383 -2.421 RESID 27 (D): H 7.500 7.500 8.087 -0.587 RESID 28 (D): N 112.540 112.540 124.603 -12.063 RESID 28 (D): HA 4.171 4.171 4.324 -0.153 RESID 28 (D): CA 56.298 56.298 56.076 0.222 RESID 28 (D): CB 40.084 40.084 40.770 -0.686 RESID 28 (D): H 7.922 7.922 8.983 -1.061 RESID 29 (D): N 115.319 115.319 116.672 -1.353 RESID 29 (D): HA 4.745 4.745 4.705 0.040 RESID 29 (D): CA 53.451 53.451 53.851 -0.400 RESID 29 (D): CB 42.004 42.004 41.669 0.336 RESID 29 (D): H 7.809 7.809 8.024 -0.215 RESID 30 (G): N 108.887 108.887 108.555 0.332 RESID 30 (G): CA 44.489 44.489 45.254 -0.765 RESID 30 (G): H 8.196 8.196 8.310 -0.114 RESID 31 (N): N 119.906 119.906 117.962 1.944 RESID 31 (N): HA 4.483 4.483 4.808 -0.325 RESID 31 (N): CA 53.201 53.201 51.878 1.323 RESID 31 (N): CB 37.611 37.611 39.828 -2.217 RESID 31 (N): H 8.643 8.643 8.074 0.569 RESID 32 (E): N 119.114 119.114 125.757 -6.643 RESID 32 (E): HA 3.899 3.899 4.296 -0.397 RESID 32 (E): CA 57.461 57.461 57.502 -0.041 RESID 32 (E): H 8.525 8.525 9.011 -0.486 RESID 33 (L): N 126.117 126.117 123.638 2.479 RESID 33 (L): HA 4.609 4.609 4.445 0.164 RESID 33 (L): CA 52.925 52.925 53.870 -0.945 RESID 33 (L): CB 40.756 40.756 41.208 -0.452 RESID 33 (L): H 8.817 8.817 8.700 0.117 RESID 34 (G): N 108.970 108.970 106.666 2.304 RESID 34 (G): CA 44.989 44.989 44.531 0.458 RESID 34 (G): H 8.228 8.228 7.925 0.303 RESID 35 (S): N 118.388 118.388 117.249 1.139 RESID 35 (S): HA 5.465 5.465 4.365 1.100 RESID 35 (S): CA 57.205 57.205 58.625 -1.420 RESID 35 (S): CB 65.393 65.393 63.249 2.143 RESID 35 (S): H 8.776 8.776 8.193 0.583 RESID 36 (G): N 109.081 109.081 110.396 -1.315 RESID 36 (G): CA 45.485 45.485 43.849 1.636 RESID 36 (G): H 9.013 9.013 7.946 1.067 RESID 37 (I): N 121.560 121.560 118.984 2.576 RESID 37 (I): HA 5.104 5.104 4.643 0.461 RESID 37 (I): CA 58.122 58.122 59.364 -1.242 RESID 37 (I): CB 40.465 40.465 41.797 -1.332 RESID 37 (I): H 8.779 8.779 8.632 0.147 RESID 38 (M): N 128.553 128.553 122.835 5.718 RESID 38 (M): HA 5.735 5.735 4.813 0.922 RESID 38 (M): CA 53.008 53.008 53.542 -0.534 RESID 38 (M): CB 36.446 36.446 34.194 2.252 RESID 38 (M): H 9.827 9.827 9.326 0.501 RESID 39 (E): N 129.378 129.378 127.973 1.405 RESID 39 (E): HA 5.500 5.500 4.571 0.929 RESID 39 (E): CA 53.455 53.455 55.574 -2.119 RESID 39 (E): CB 34.536 34.536 29.787 4.749 RESID 39 (E): H 10.160 10.160 9.237 0.923 RESID 40 (L): N 127.174 127.174 129.927 -2.753 RESID 40 (L): HA 5.078 5.078 4.289 0.789 RESID 40 (L): CA 54.440 54.440 55.269 -0.829 RESID 40 (L): CB 42.013 42.013 41.706 0.307 RESID 40 (L): H 8.334 8.334 8.409 -0.075 RESID 41 (T): N 115.971 115.971 115.860 0.111 RESID 41 (T): HA 5.012 5.012 4.595 0.417 RESID 41 (T): CA 59.113 59.113 59.490 -0.377 RESID 41 (T): CB 69.295 69.295 71.213 -1.918 RESID 41 (T): H 8.682 8.682 8.015 0.667 RESID 42 (D): N 117.467 117.467 118.241 -0.774 RESID 42 (D): HA 4.615 4.615 4.242 0.373 RESID 42 (D): CA 56.692 56.692 57.782 -1.090 RESID 42 (D): CB 39.791 39.791 40.575 -0.784 RESID 42 (D): H 8.794 8.794 8.684 0.110 RESID 43 (T): N 104.010 104.010 104.803 -0.793 RESID 43 (T): HA 4.412 4.412 3.440 0.972 RESID 43 (T): CA 61.601 61.601 61.611 -0.010 RESID 43 (T): CB 71.362 71.362 70.730 0.632 RESID 43 (T): H 7.763 7.763 7.271 0.492 RESID 44 (E): N 118.980 118.980 121.757 -2.777 RESID 44 (E): HA 4.170 4.170 4.976 -0.806 RESID 44 (E): CA 53.940 53.940 55.048 -1.108 RESID 44 (E): CB 33.487 33.487 33.453 0.034 RESID 44 (E): H 7.263 7.263 7.753 -0.490 RESID 45 (L): N 122.138 122.138 127.677 -5.539 RESID 45 (L): HA 4.972 4.972 4.658 0.314 RESID 45 (L): CA 53.721 53.721 54.792 -1.071 RESID 45 (L): CB 44.238 44.238 42.394 1.845 RESID 45 (L): H 8.314 8.314 9.323 -1.009 RESID 46 (I): N 124.244 124.244 126.534 -2.290 RESID 46 (I): HA 4.724 4.724 4.475 0.249 RESID 46 (I): CA 60.310 60.310 58.791 1.519 RESID 46 (I): CB 40.490 40.490 36.191 4.299 RESID 46 (I): H 9.154 9.154 9.291 -0.137 RESID 47 (L): N 127.510 127.510 131.246 -3.736 RESID 47 (L): HA 5.266 5.266 4.913 0.353 RESID 47 (L): CA 52.706 52.706 54.281 -1.575 RESID 47 (L): CB 45.736 45.736 42.942 2.794 RESID 47 (L): H 9.378 9.378 8.576 0.802 RESID 48 (Y): N 128.014 128.014 127.401 0.613 RESID 48 (Y): HA 5.034 5.034 4.705 0.329 RESID 48 (Y): CA 56.437 56.437 56.605 -0.168 RESID 48 (Y): CB 38.791 38.791 36.920 1.871 RESID 48 (Y): H 9.724 9.724 8.851 0.873 RESID 49 (T): N 115.097 115.097 117.028 -1.931 RESID 49 (T): HA 4.813 4.813 4.476 0.337 RESID 49 (T): CA 60.349 60.349 61.285 -0.936 RESID 49 (T): CB 70.967 70.967 70.207 0.760 RESID 49 (T): H 8.659 8.659 7.935 0.724 RESID 50 (R): N 120.411 120.411 120.925 -0.514 RESID 50 (R): HA 4.199 4.199 4.255 -0.056 RESID 50 (R): CA 57.447 57.447 58.842 -1.395 RESID 50 (R): CB 29.774 29.774 30.608 -0.834 RESID 50 (R): H 8.649 8.649 8.817 -0.168 RESID 51 (K): N 117.579 117.579 117.039 0.540 RESID 51 (K): HA 4.163 4.163 4.459 -0.296 RESID 51 (K): CA 56.678 56.678 56.396 0.282 RESID 51 (K): CB 31.357 31.357 32.161 -0.804 RESID 51 (K): H 8.406 8.406 8.192 0.214 RESID 52 (R): N 116.662 116.662 120.994 -4.332 RESID 52 (R): HA 4.442 4.442 4.399 0.043 RESID 52 (R): CA 55.305 55.305 55.680 -0.375 RESID 52 (R): CB 30.750 30.750 30.113 0.636 RESID 52 (R): H 7.973 7.973 7.736 0.237 RESID 53 (D): N 119.760 119.760 115.885 3.875 RESID 53 (D): HA 4.760 4.760 4.372 0.388 RESID 53 (D): CA 53.891 53.891 54.898 -1.007 RESID 53 (D): CB 41.007 41.007 41.430 -0.423 RESID 53 (D): H 8.066 8.066 7.823 0.243 RESID 54 (S): N 116.756 116.756 115.305 1.451 RESID 54 (S): HA 4.891 4.891 4.222 0.669 RESID 54 (S): CA 57.072 57.072 59.647 -2.575 RESID 54 (S): CB 64.473 64.473 61.621 2.852 RESID 54 (S): H 8.477 8.477 8.306 0.171 RESID 55 (V): N 122.716 122.716 124.823 -2.107 RESID 55 (V): HA 3.948 3.948 3.897 0.051 RESID 55 (V): CA 60.456 60.456 63.002 -2.546 RESID 55 (V): CB 33.538 33.538 32.953 0.585 RESID 55 (V): H 8.334 8.334 8.947 -0.613 RESID 56 (K): N 121.568 121.568 120.351 1.217 RESID 56 (K): HA 5.271 5.271 4.966 0.305 RESID 56 (K): CA 53.691 53.691 54.364 -0.673 RESID 56 (K): CB 35.803 35.803 35.065 0.738 RESID 56 (K): H 7.501 7.501 7.901 -0.400 RESID 57 (W): N 123.638 123.638 122.613 1.025 RESID 57 (W): HA 4.665 4.665 4.822 -0.157 RESID 57 (W): CA 57.762 57.762 56.416 1.347 RESID 57 (W): CB 31.550 31.550 30.961 0.589 RESID 57 (W): H 9.453 9.453 8.646 0.807 RESID 58 (H): N 125.312 125.312 126.127 -0.815 RESID 58 (H): HA 4.539 4.539 5.119 -0.580 RESID 58 (H): CA 57.184 57.184 57.395 -0.212 RESID 58 (H): CB 30.325 30.325 31.626 -1.301 RESID 58 (H): H 9.024 9.024 8.830 0.194 RESID 59 (Y): N 126.691 126.691 125.519 1.172 RESID 59 (Y): HA 4.352 4.352 4.261 0.091 RESID 59 (Y): CA 59.699 59.699 59.620 0.079 RESID 59 (Y): CB 36.527 36.527 38.194 -1.667 RESID 59 (Y): H 8.079 8.079 8.782 -0.703 RESID 60 (L): N 114.859 114.859 118.153 -3.294 RESID 60 (L): HA 4.237 4.237 4.435 -0.198 RESID 60 (L): CA 56.099 56.099 55.059 1.040 RESID 60 (L): CB 40.554 40.554 40.642 -0.088 RESID 60 (L): H 9.307 9.307 7.957 1.350 RESID 61 (C): N 114.415 114.415 116.588 -2.173 RESID 61 (C): HA 5.246 5.246 4.582 0.664 RESID 61 (C): CA 57.433 57.433 58.376 -0.943 RESID 61 (C): CB 28.066 28.066 30.141 -2.075 RESID 61 (C): H 8.421 8.421 7.581 0.840 RESID 62 (L): N 122.413 122.413 123.390 -0.977 RESID 62 (L): HA 4.747 4.747 4.248 0.499 RESID 62 (L): CA 54.438 54.438 56.183 -1.745 RESID 62 (L): CB 41.039 41.039 40.353 0.686 RESID 62 (L): H 7.702 7.702 7.494 0.208 RESID 63 (R): N 122.839 122.839 123.668 -0.829 RESID 63 (R): H 9.301 9.301 9.012 0.289 RESID 64 (R): N 111.512 111.512 118.154 -6.642 RESID 64 (R): HA 5.486 5.486 4.641 0.845 RESID 64 (R): CA 53.645 53.645 55.273 -1.628 RESID 64 (R): CB 35.005 35.005 31.752 3.253 RESID 64 (R): H 7.457 7.457 7.664 -0.207 RESID 65 (Y): N 115.127 115.127 120.447 -5.320 RESID 65 (Y): HA 5.540 5.540 5.161 0.379 RESID 65 (Y): CA 56.189 56.189 55.245 0.944 RESID 65 (Y): CB 39.514 39.514 40.826 -1.312 RESID 65 (Y): H 8.340 8.340 8.479 -0.139 RESID 66 (G): N 104.938 104.938 108.806 -3.868 RESID 66 (G): CA 45.900 45.900 43.542 2.358 RESID 66 (G): H 8.950 8.950 8.696 0.254 RESID 67 (Y): N 117.143 117.143 120.150 -3.007 RESID 67 (Y): HA 5.562 5.562 5.517 0.045 RESID 67 (Y): CA 55.485 55.485 56.992 -1.507 RESID 67 (Y): CB 43.347 43.347 41.118 2.229 RESID 67 (Y): H 8.022 8.022 7.975 0.047 RESID 68 (D): N 119.290 119.290 125.482 -6.192 RESID 68 (D): HA 3.830 3.830 4.201 -0.371 RESID 68 (D): CA 55.442 55.442 51.753 3.689 RESID 68 (D): CB 46.016 46.016 43.243 2.772 RESID 68 (D): H 8.656 8.656 9.212 -0.556 RESID 69 (S): N 119.561 119.561 117.473 2.088 RESID 69 (S): HA 4.040 4.040 4.230 -0.190 RESID 69 (S): CB 59.170 59.170 61.452 -2.282 RESID 69 (S): H 8.957 8.957 8.552 0.405 RESID 70 (N): N 119.438 119.438 115.230 4.208 RESID 70 (N): HA 5.132 5.132 4.533 0.599 RESID 70 (N): CA 51.988 51.988 54.253 -2.265 RESID 70 (N): CB 37.278 37.278 37.272 0.006 RESID 70 (N): H 8.502 8.502 8.798 -0.296 RESID 71 (L): N 120.481 120.481 119.041 1.440 RESID 71 (L): HA 5.565 5.565 5.019 0.546 RESID 71 (L): CA 53.451 53.451 54.096 -0.645 RESID 71 (L): CB 45.736 45.736 44.687 1.049 RESID 71 (L): H 8.807 8.807 8.557 0.250 RESID 72 (F): N 120.815 120.815 126.955 -6.140 RESID 72 (F): HA 5.527 5.527 5.404 0.123 RESID 72 (F): CA 55.184 55.184 55.349 -0.165 RESID 72 (F): CB 43.863 43.863 42.680 1.183 RESID 72 (F): H 9.439 9.439 9.627 -0.188 RESID 73 (S): N 120.270 120.270 118.661 1.609 RESID 73 (S): HA 5.387 5.387 4.187 1.200 RESID 73 (S): CA 54.994 54.994 55.171 -0.177 RESID 73 (S): CB 66.409 66.409 65.595 0.814 RESID 73 (S): H 8.597 8.597 8.063 0.534 RESID 74 (F): N 117.157 117.157 116.878 0.279 RESID 74 (F): HA 5.261 5.261 5.309 -0.048 RESID 74 (F): CA 55.699 55.699 55.825 -0.126 RESID 74 (F): CB 41.903 41.903 41.362 0.541 RESID 74 (F): H 8.050 8.050 7.660 0.390 RESID 75 (E): HA 5.736 5.736 4.878 0.858 RESID 75 (E): CA 51.709 51.709 54.770 -3.062 RESID 75 (E): CB 31.820 31.820 30.663 1.157 RESID 76 (S): N 123.656 123.656 122.737 0.919 RESID 76 (S): HA 5.243 5.243 5.109 0.134 RESID 76 (S): CA 56.906 56.906 57.472 -0.567 RESID 76 (S): CB 67.886 67.886 64.161 3.725 RESID 76 (S): H 9.930 9.930 8.871 1.059 RESID 77 (G): N 105.906 105.906 110.597 -4.691 RESID 77 (G): CA 45.000 45.000 44.837 0.163 RESID 77 (G): H 8.939 8.939 9.167 -0.228 RESID 78 (R): N 114.676 114.676 118.920 -4.244 RESID 78 (R): HA 4.017 4.017 4.630 -0.613 RESID 78 (R): H 9.680 9.680 7.521 2.159 RESID 79 (R): N 121.801 121.801 119.825 1.976 RESID 79 (R): HA 4.573 4.573 4.374 0.199 RESID 79 (R): CA 54.928 54.928 56.692 -1.764 RESID 79 (R): CB 27.070 27.070 30.974 -3.904 RESID 79 (R): H 9.389 9.389 8.552 0.837 RESID 80 (C): N 113.901 113.901 118.420 -4.519 RESID 80 (C): HA 4.888 4.888 4.516 0.372 RESID 80 (C): CA 55.965 55.965 56.996 -1.031 RESID 80 (C): CB 29.598 29.598 31.519 -1.921 RESID 80 (C): H 7.994 7.994 9.303 -1.309 RESID 81 (Q): N 122.839 122.839 121.209 1.630 RESID 81 (Q): HA 4.096 4.096 4.024 0.072 RESID 81 (Q): CA 58.939 58.939 58.622 0.317 RESID 81 (Q): CB 28.340 28.340 29.083 -0.743 RESID 81 (Q): H 8.950 8.950 8.694 0.256 RESID 82 (T): N 107.297 107.297 109.408 -2.111 RESID 82 (T): HA 4.207 4.207 4.394 -0.187 RESID 82 (T): CA 63.147 63.147 61.980 1.167 RESID 82 (T): CB 70.591 70.591 69.464 1.127 RESID 82 (T): H 8.345 8.345 8.235 0.110 RESID 83 (G): N 112.681 112.681 109.731 2.950 RESID 83 (G): CA 43.994 43.994 45.321 -1.327 RESID 83 (G): H 7.820 7.820 7.840 -0.020 RESID 84 (Q): N 119.972 119.972 121.843 -1.871 RESID 84 (Q): H 8.622 8.622 8.539 0.083 RESID 85 (G): N 111.040 111.040 106.161 4.879 RESID 85 (G): H 8.056 8.056 7.763 0.293 RESID 86 (I): N 121.645 121.645 123.874 -2.229 RESID 86 (I): HA 4.286 4.286 4.206 0.080 RESID 86 (I): CA 60.162 60.162 62.377 -2.215 RESID 86 (I): CB 38.542 38.542 36.560 1.982 RESID 86 (I): H 8.021 8.021 8.356 -0.335 RESID 87 (F): N 123.890 123.890 130.086 -6.196 RESID 87 (F): HA 4.626 4.626 4.624 0.002 RESID 87 (F): CA 54.944 54.944 54.364 0.580 RESID 87 (F): CB 42.003 42.003 41.156 0.847 RESID 87 (F): H 8.476 8.476 8.651 -0.175 RESID 88 (A): N 124.824 124.824 128.963 -4.139 RESID 88 (A): HA 5.281 5.281 4.011 1.270 RESID 88 (A): CA 50.204 50.204 49.686 0.518 RESID 88 (A): CB 22.335 22.335 21.008 1.327 RESID 88 (A): H 9.149 9.149 8.033 1.116 RESID 89 (F): N 118.047 118.047 117.555 0.492 RESID 89 (F): HA 5.445 5.445 4.960 0.485 RESID 89 (F): CA 55.705 55.705 55.763 -0.058 RESID 89 (F): CB 43.496 43.496 42.834 0.662 RESID 89 (F): H 9.423 9.423 8.915 0.508 RESID 90 (K): N 122.937 122.937 125.427 -2.490 RESID 90 (K): HA 5.505 5.505 4.659 0.846 RESID 90 (K): CA 54.828 54.828 56.328 -1.500 RESID 90 (K): CB 34.013 34.013 31.593 2.420 RESID 90 (K): H 9.943 9.943 9.238 0.705 RESID 91 (C): N 126.115 126.115 122.991 3.124 RESID 91 (C): HA 4.753 4.753 4.658 0.095 RESID 91 (C): CA 58.175 58.175 57.272 0.903 RESID 91 (C): CB 28.809 28.809 29.066 -0.257 RESID 91 (C): H 9.689 9.689 8.208 1.481 RESID 92 (A): HA 4.431 4.431 4.023 0.408 RESID 92 (A): CA 54.710 54.710 54.787 -0.077 RESID 92 (A): CB 17.863 17.863 18.705 -0.842 RESID 93 (R): N 117.248 117.248 118.109 -0.861 RESID 93 (R): HA 5.012 5.012 4.189 0.823 RESID 93 (R): CA 53.957 53.957 53.512 0.445 RESID 93 (R): CB 30.803 30.803 27.227 3.576 RESID 93 (R): H 7.964 7.964 7.951 0.013 RESID 94 (A): N 122.369 122.369 123.860 -1.491 RESID 94 (A): HA 3.523 3.523 3.995 -0.472 RESID 94 (A): CA 55.971 55.971 56.530 -0.559 RESID 94 (A): CB 18.096 18.096 18.931 -0.835 RESID 94 (A): H 7.310 7.310 8.125 -0.815 RESID 95 (E): N 116.205 116.205 118.071 -1.866 RESID 95 (E): HA 2.480 2.480 2.795 -0.315 RESID 95 (E): CA 58.696 58.696 59.160 -0.464 RESID 95 (E): CB 29.061 29.061 27.717 1.344 RESID 95 (E): H 8.376 8.376 8.570 -0.194 RESID 96 (E): N 119.188 119.188 120.230 -1.042 RESID 96 (E): HA 3.967 3.967 4.032 -0.065 RESID 96 (E): CA 58.900 58.900 58.366 0.534 RESID 96 (E): CB 30.030 30.030 29.125 0.905 RESID 96 (E): H 7.418 7.418 7.854 -0.436 RESID 97 (L): N 123.654 123.654 120.868 2.786 RESID 97 (L): HA 3.014 3.014 4.125 -1.111 RESID 97 (L): CA 58.719 58.719 58.415 0.304 RESID 97 (L): CB 41.013 41.013 41.885 -0.872 RESID 97 (L): H 7.847 7.847 8.534 -0.687 RESID 98 (F): N 118.746 118.746 119.580 -0.834 RESID 98 (F): HA 3.793 3.793 4.327 -0.534 RESID 98 (F): CA 61.696 61.696 61.633 0.063 RESID 98 (F): H 8.076 8.076 9.137 -1.061 RESID 99 (N): N 117.017 117.017 118.125 -1.108 RESID 99 (N): HA 4.220 4.220 4.219 0.001 RESID 99 (N): CA 55.466 55.466 56.085 -0.619 RESID 99 (N): CB 37.281 37.281 38.447 -1.166 RESID 99 (N): H 8.622 8.622 8.321 0.301 RESID 100 (M): N 121.914 121.914 119.487 2.427 RESID 100 (M): HA 4.061 4.061 3.967 0.094 RESID 100 (M): CA 58.699 58.699 59.116 -0.417 RESID 100 (M): CB 32.048 32.048 32.572 -0.524 RESID 100 (M): H 8.316 8.316 8.316 0.000 RESID 101 (L): N 121.094 121.094 120.440 0.654 RESID 101 (L): HA 3.580 3.580 4.054 -0.474 RESID 101 (L): CA 57.426 57.426 58.077 -0.651 RESID 101 (L): CB 41.100 41.100 41.393 -0.293 RESID 101 (L): H 8.047 8.047 8.729 -0.682 RESID 102 (Q): N 116.417 116.417 117.094 -0.677 RESID 102 (Q): HA 3.914 3.914 4.087 -0.173 RESID 102 (Q): CA 58.446 58.446 58.846 -0.400 RESID 102 (Q): CB 28.687 28.687 28.225 0.462 RESID 102 (Q): H 8.195 8.195 8.508 -0.313 RESID 103 (E): N 119.096 119.096 119.987 -0.891 RESID 103 (E): HA 3.908 3.908 4.149 -0.241 RESID 103 (E): CA 58.917 58.917 58.792 0.125 RESID 103 (E): CB 29.061 29.061 29.640 -0.579 RESID 103 (E): H 7.635 7.635 8.324 -0.689 RESID 104 (I): N 120.803 120.803 121.899 -1.096 RESID 104 (I): HA 3.601 3.601 3.561 0.040 RESID 104 (I): CA 64.710 64.710 66.067 -1.357 RESID 104 (I): CB 38.050 38.050 37.825 0.225 RESID 104 (I): H 7.965 7.965 8.888 -0.923 RESID 105 (M): N 117.016 117.016 118.394 -1.378 RESID 105 (M): HA 4.020 4.020 4.161 -0.141 RESID 105 (M): CA 57.384 57.384 59.732 -2.348 RESID 105 (M): H 8.145 8.145 8.592 -0.447 RESID 106 (Q): N 116.150 116.150 117.172 -1.022 RESID 106 (Q): HA 4.203 4.203 4.158 0.045 RESID 106 (Q): CA 56.641 56.641 58.337 -1.696 RESID 106 (Q): CB 28.113 28.113 28.579 -0.466 RESID 106 (Q): H 7.930 7.930 7.985 -0.055 RESID 107 (N): N 117.360 117.360 114.156 3.204 RESID 107 (N): HA 4.720 4.720 4.784 -0.064 RESID 107 (N): CA 53.497 53.497 54.394 -0.897 RESID 107 (N): CB 38.559 38.559 39.442 -0.883 RESID 107 (N): H 7.872 7.872 8.268 -0.396 RESID 108 (N): N 118.611 118.611 117.773 0.838 RESID 108 (N): HA 4.760 4.760 4.864 -0.104 RESID 108 (N): CA 52.700 52.700 54.179 -1.479 RESID 108 (N): CB 38.518 38.518 40.866 -2.348 RESID 108 (N): H 8.144 8.144 8.237 -0.093 RESID 109 (S): N 115.704 115.704 112.688 3.016 RESID 109 (S): HA 4.519 4.519 4.074 0.445 RESID 109 (S): CA 57.700 57.700 60.252 -2.552 RESID 109 (S): CB 63.150 63.150 63.012 0.138 RESID 109 (S): H 8.215 8.215 7.891 0.324 RESID 110 (I): N 121.954 121.954 119.029 2.925 RESID 110 (I): HA 4.212 4.212 3.728 0.484 RESID 110 (I): CA 60.886 60.886 62.222 -1.336 RESID 110 (I): CB 38.235 38.235 36.833 1.402 RESID 110 (I): H 8.061 8.061 7.661 0.400 RESID 111 (N): N 122.386 122.386 123.409 -1.023 RESID 111 (N): HA 4.782 4.782 4.983 -0.201 RESID 111 (N): CA 52.734 52.734 52.261 0.473 RESID 111 (N): CB 38.800 38.800 40.835 -2.035 RESID 111 (N): H 8.376 8.376 8.359 0.017 RESID 112 (V): N 120.830 120.830 123.343 -2.513 RESID 112 (V): HA 4.185 4.185 3.938 0.247 RESID 112 (V): CA 61.660 61.660 64.211 -2.551 RESID 112 (V): CB 32.330 32.330 32.124 0.206 RESID 112 (V): H 8.067 8.067 8.561 -0.494 RESID 113 (V): N 124.249 124.249 115.652 8.597 RESID 113 (V): HA 4.115 4.115 4.040 0.075 RESID 113 (V): CA 61.450 61.450 61.759 -0.309 RESID 113 (V): CB 32.345 32.345 33.632 -1.287 RESID 113 (V): H 8.167 8.167 7.206 0.961 RESID 114 (E): N 125.288 125.288 120.114 5.174 RESID 114 (E): HA 4.309 4.309 4.125 0.184 RESID 114 (E): CA 55.690 55.690 56.942 -1.252 RESID 114 (E): CB 30.050 30.050 29.491 0.559 RESID 114 (E): H 8.405 8.405 8.377 0.028 RESID 115 (E): N 123.990 123.990 122.388 1.602 RESID 115 (E): HA 4.563 4.563 4.402 0.161 RESID 115 (E): CA 53.725 53.725 55.021 -1.296 RESID 115 (E): CB 29.435 29.435 29.921 -0.486 RESID 115 (E): H 8.392 8.392 8.410 -0.018 RESID 116 (P): HA 4.430 4.430 4.358 0.072 RESID 116 (P): CA 62.670 62.670 62.711 -0.041 RESID 116 (P): CB 31.655 31.655 30.018 1.637 RESID 117 (V): N 121.339 121.339 115.754 5.585 RESID 117 (V): HA 4.076 4.076 3.637 0.439 RESID 117 (V): CA 61.990 61.990 62.619 -0.629 RESID 117 (V): CB 31.820 31.820 30.872 0.948 RESID 117 (V): H 8.266 8.266 8.445 -0.179 RESID 118 (V): N 124.762 124.762 124.958 -0.196 RESID 118 (V): HA 4.116 4.116 3.833 0.283 RESID 118 (V): H 8.202 8.202 8.238 -0.036 RESID 119 (E): N 125.304 125.304 124.940 0.364 RESID 119 (E): H 8.479 8.479 8.705 -0.226 RESID 120 (R): HA 4.395 4.395 4.093 0.302 RESID 120 (R): CA 55.350 55.350 57.304 -1.954 RESID 120 (R): CB 30.565 30.565 30.313 0.252 RESID 121 (N): N 120.465 120.465 116.608 3.857 RESID 121 (N): HA 4.754 4.754 4.540 0.214 RESID 121 (N): H 8.536 8.536 8.554 -0.018 N HA C CA CB H RESID 10 (M): 0.232 0.022 ----- -2.494 -0.851 -0.158 RESID 11 (D): 3.195 0.032 ----- 0.197 -1.036 0.146 RESID 12 (T): 0.069 -0.061 ----- -1.191 1.345 0.029 RESID 13 (V): -3.892 0.025 ----- -0.793 -0.901 0.301 RESID 14 (P): ----- -0.233 ----- 0.918 -0.785 ----- RESID 15 (D): 2.811 0.175 ----- -1.234 -0.364 -0.430 RESID 16 (N): 2.759 -0.039 ----- 0.056 -3.302 0.797 RESID 17 (H): 3.159 0.296 ----- -3.311 1.501 -0.869 RESID 18 (R): 3.099 -0.057 ----- 0.908 -1.174 0.117 RESID 19 (N): -1.803 0.495 ----- -2.441 -1.000 0.838 RESID 20 (K): -2.242 1.070 ----- -0.979 3.521 -0.739 RESID 21 (F): -7.030 -0.081 ----- 1.172 0.732 1.231 RESID 22 (K): -1.966 0.308 ----- 0.887 0.264 0.265 RESID 23 (V): -0.251 1.225 ----- -0.735 2.442 0.859 RESID 24 (I): 0.285 0.396 ----- 0.255 1.332 0.534 RESID 25 (N): -0.220 -0.308 ----- 0.202 1.360 0.663 RESID 26 (V): -0.551 0.296 ----- -1.754 0.286 0.193 RESID 27 (D): -8.748 -0.797 ----- -2.421 ----- -0.587 RESID 28 (D): -12.063 -0.153 ----- 0.222 -0.686 -1.061 RESID 29 (D): -1.353 0.040 ----- -0.400 0.336 -0.215 RESID 30 (G): 0.332 ----- ----- -0.765 ----- -0.114 RESID 31 (N): 1.944 -0.325 ----- 1.323 -2.217 0.569 RESID 32 (E): -6.643 -0.397 ----- -0.041 ----- -0.486 RESID 33 (L): 2.479 0.164 ----- -0.945 -0.452 0.117 RESID 34 (G): 2.304 ----- ----- 0.458 ----- 0.303 RESID 35 (S): 1.139 1.100 ----- -1.420 2.143 0.583 RESID 36 (G): -1.315 ----- ----- 1.636 ----- 1.067 RESID 37 (I): 2.576 0.461 ----- -1.242 -1.332 0.147 RESID 38 (M): 5.718 0.922 ----- -0.534 2.252 0.501 RESID 39 (E): 1.405 0.929 ----- -2.119 4.749 0.923 RESID 40 (L): -2.753 0.789 ----- -0.829 0.307 -0.075 RESID 41 (T): 0.111 0.417 ----- -0.377 -1.918 0.667 RESID 42 (D): -0.774 0.373 ----- -1.090 -0.784 0.110 RESID 43 (T): -0.793 0.972 ----- -0.010 0.632 0.492 RESID 44 (E): -2.777 -0.806 ----- -1.108 0.034 -0.490 RESID 45 (L): -5.539 0.314 ----- -1.071 1.845 -1.009 RESID 46 (I): -2.290 0.249 ----- 1.519 4.299 -0.137 RESID 47 (L): -3.736 0.353 ----- -1.575 2.794 0.802 RESID 48 (Y): 0.613 0.329 ----- -0.168 1.871 0.873 RESID 49 (T): -1.931 0.337 ----- -0.936 0.760 0.724 RESID 50 (R): -0.514 -0.056 ----- -1.395 -0.834 -0.168 RESID 51 (K): 0.540 -0.296 ----- 0.282 -0.804 0.214 RESID 52 (R): -4.332 0.043 ----- -0.375 0.636 0.237 RESID 53 (D): 3.875 0.388 ----- -1.007 -0.423 0.243 RESID 54 (S): 1.451 0.669 ----- -2.575 2.852 0.171 RESID 55 (V): -2.107 0.051 ----- -2.546 0.585 -0.613 RESID 56 (K): 1.217 0.305 ----- -0.673 0.738 -0.400 RESID 57 (W): 1.025 -0.157 ----- 1.347 0.589 0.807 RESID 58 (H): -0.815 -0.580 ----- -0.212 -1.301 0.194 RESID 59 (Y): 1.172 0.091 ----- 0.079 -1.667 -0.703 RESID 60 (L): -3.294 -0.198 ----- 1.040 -0.088 1.350 RESID 61 (C): -2.173 0.664 ----- -0.943 -2.075 0.840 RESID 62 (L): -0.977 0.499 ----- -1.745 0.686 0.208 RESID 63 (R): -0.829 ----- ----- ----- ----- 0.289 RESID 64 (R): -6.642 0.845 ----- -1.628 3.253 -0.207 RESID 65 (Y): -5.320 0.379 ----- 0.944 -1.312 -0.139 RESID 66 (G): -3.868 ----- ----- 2.358 ----- 0.254 RESID 67 (Y): -3.007 0.045 ----- -1.507 2.229 0.047 RESID 68 (D): -6.192 -0.371 ----- 3.689 2.772 -0.556 RESID 69 (S): 2.088 -0.190 ----- ----- -2.282 0.405 RESID 70 (N): 4.208 0.599 ----- -2.265 0.006 -0.296 RESID 71 (L): 1.440 0.546 ----- -0.645 1.049 0.250 RESID 72 (F): -6.140 0.123 ----- -0.165 1.183 -0.188 RESID 73 (S): 1.609 1.200 ----- -0.177 0.814 0.534 RESID 74 (F): 0.279 -0.048 ----- -0.126 0.541 0.390 RESID 75 (E): ----- 0.858 ----- -3.062 1.157 ----- RESID 76 (S): 0.919 0.134 ----- -0.567 3.725 1.059 RESID 77 (G): -4.691 ----- ----- 0.163 ----- -0.228 RESID 78 (R): -4.244 -0.613 ----- ----- ----- 2.159 RESID 79 (R): 1.976 0.199 ----- -1.764 -3.904 0.837 RESID 80 (C): -4.519 0.372 ----- -1.031 -1.921 -1.309 RESID 81 (Q): 1.630 0.072 ----- 0.317 -0.743 0.256 RESID 82 (T): -2.111 -0.187 ----- 1.167 1.127 0.110 RESID 83 (G): 2.950 ----- ----- -1.327 ----- -0.020 RESID 84 (Q): -1.871 ----- ----- ----- ----- 0.083 RESID 85 (G): 4.879 ----- ----- ----- ----- 0.293 RESID 86 (I): -2.229 0.080 ----- -2.215 1.982 -0.335 RESID 87 (F): -6.196 0.002 ----- 0.580 0.847 -0.175 RESID 88 (A): -4.139 1.270 ----- 0.518 1.327 1.116 RESID 89 (F): 0.492 0.485 ----- -0.058 0.662 0.508 RESID 90 (K): -2.490 0.846 ----- -1.500 2.420 0.705 RESID 91 (C): 3.124 0.095 ----- 0.903 -0.257 1.481 RESID 92 (A): ----- 0.408 ----- -0.077 -0.842 ----- RESID 93 (R): -0.861 0.823 ----- 0.445 3.576 0.013 RESID 94 (A): -1.491 -0.472 ----- -0.559 -0.835 -0.815 RESID 95 (E): -1.866 -0.315 ----- -0.464 1.344 -0.194 RESID 96 (E): -1.042 -0.065 ----- 0.534 0.905 -0.436 RESID 97 (L): 2.786 -1.111 ----- 0.304 -0.872 -0.687 RESID 98 (F): -0.834 -0.534 ----- 0.063 ----- -1.061 RESID 99 (N): -1.108 0.001 ----- -0.619 -1.166 0.301 RESID 100 (M): 2.427 0.094 ----- -0.417 -0.524 0.000 RESID 101 (L): 0.654 -0.474 ----- -0.651 -0.293 -0.682 RESID 102 (Q): -0.677 -0.173 ----- -0.400 0.462 -0.313 RESID 103 (E): -0.891 -0.241 ----- 0.125 -0.579 -0.689 RESID 104 (I): -1.096 0.040 ----- -1.357 0.225 -0.923 RESID 105 (M): -1.378 -0.141 ----- -2.348 ----- -0.447 RESID 106 (Q): -1.022 0.045 ----- -1.696 -0.466 -0.055 RESID 107 (N): 3.204 -0.064 ----- -0.897 -0.883 -0.396 RESID 108 (N): 0.838 -0.104 ----- -1.479 -2.348 -0.093 RESID 109 (S): 3.016 0.445 ----- -2.552 0.138 0.324 RESID 110 (I): 2.925 0.484 ----- -1.336 1.402 0.400 RESID 111 (N): -1.023 -0.201 ----- 0.473 -2.035 0.017 RESID 112 (V): -2.513 0.247 ----- -2.551 0.206 -0.494 RESID 113 (V): 8.597 0.075 ----- -0.309 -1.287 0.961 RESID 114 (E): 5.174 0.184 ----- -1.252 0.559 0.028 RESID 115 (E): 1.602 0.161 ----- -1.296 -0.486 -0.018 RESID 116 (P): ----- 0.072 ----- -0.041 1.637 ----- RESID 117 (V): 5.585 0.439 ----- -0.629 0.948 -0.179 RESID 118 (V): -0.196 0.283 ----- ----- ----- -0.036 RESID 119 (E): 0.364 ----- ----- ----- ----- -0.226 RESID 120 (R): ----- 0.302 ----- -1.954 0.252 ----- RESID 121 (N): 3.857 0.214 ----- ----- ----- -0.018 DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 107 Average Difference: 0.498 +/- 3.302 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 117 Average Difference: -0.153 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 105 Average Difference: 0.567 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.658 ppm Count: 96 Average Difference: -0.309 +/- 1.638 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 107 Average Difference: -0.107 +/- 0.602 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.776 -0.157 RESID 9 (H): CA 56.148 56.148 56.210 -0.062 RESID 9 (H): CB 29.609 29.609 29.994 -0.385 RESID 10 (M): N 120.964 120.964 123.294 -2.330 RESID 10 (M): HA 4.395 4.395 4.114 0.281 RESID 10 (M): CA 55.153 55.153 57.273 -2.120 RESID 10 (M): CB 32.293 32.293 32.836 -0.543 RESID 10 (M): H 8.274 8.274 8.188 0.086 RESID 11 (D): N 120.989 120.989 115.611 5.378 RESID 11 (D): HA 4.746 4.746 4.654 0.092 RESID 11 (D): CA 54.200 54.200 54.192 0.008 RESID 11 (D): CB 40.200 40.200 40.667 -0.467 RESID 11 (D): H 8.281 8.281 7.946 0.335 RESID 12 (T): N 113.244 113.244 114.017 -0.773 RESID 12 (T): HA 4.312 4.312 4.342 -0.030 RESID 12 (T): CA 61.218 61.218 61.565 -0.347 RESID 12 (T): CB 69.316 69.316 67.427 1.889 RESID 12 (T): H 7.979 7.979 8.311 -0.332 RESID 13 (V): N 123.579 123.579 123.585 -0.006 RESID 13 (V): HA 4.404 4.404 4.077 0.327 RESID 13 (V): CA 59.234 59.234 61.447 -2.213 RESID 13 (V): CB 32.299 32.299 32.817 -0.518 RESID 13 (V): H 8.021 8.021 7.650 0.371 RESID 14 (P): HA 4.427 4.427 4.492 -0.065 RESID 14 (P): CA 62.900 62.900 63.215 -0.315 RESID 14 (P): CB 31.790 31.790 30.234 1.556 RESID 15 (D): N 120.556 120.556 115.970 4.586 RESID 15 (D): HA 4.452 4.452 4.313 0.139 RESID 15 (D): CA 54.421 54.421 55.829 -1.408 RESID 15 (D): CB 40.558 40.558 39.635 0.923 RESID 15 (D): H 8.471 8.471 8.815 -0.344 RESID 16 (N): N 116.991 116.991 116.070 0.921 RESID 16 (N): HA 4.604 4.604 4.558 0.046 RESID 16 (N): CA 52.282 52.282 52.442 -0.160 RESID 16 (N): CB 37.731 37.731 39.115 -1.384 RESID 16 (N): H 8.111 8.111 8.287 -0.176 RESID 17 (H): N 119.335 119.335 117.823 1.512 RESID 17 (H): HA 4.412 4.412 4.151 0.261 RESID 17 (H): CA 56.436 56.436 59.256 -2.820 RESID 17 (H): CB 30.009 30.009 28.129 1.880 RESID 17 (H): H 8.014 8.014 8.210 -0.196 RESID 18 (R): N 122.269 122.269 122.557 -0.288 RESID 18 (R): HA 3.983 3.983 4.305 -0.322 RESID 18 (R): CA 57.419 57.419 56.924 0.495 RESID 18 (R): CB 29.781 29.781 31.748 -1.967 RESID 18 (R): H 8.209 8.209 8.288 -0.079 RESID 19 (N): N 114.495 114.495 115.804 -1.309 RESID 19 (N): HA 4.715 4.715 4.199 0.516 RESID 19 (N): CA 52.723 52.723 54.385 -1.662 RESID 19 (N): CB 38.034 38.034 38.949 -0.915 RESID 19 (N): H 8.565 8.565 7.676 0.889 RESID 20 (K): N 117.932 117.932 121.537 -3.605 RESID 20 (K): HA 5.257 5.257 4.169 1.088 RESID 20 (K): CA 54.736 54.736 55.312 -0.577 RESID 20 (K): CB 35.015 35.015 31.562 3.453 RESID 20 (K): H 7.040 7.040 7.086 -0.046 RESID 21 (F): N 120.620 120.620 128.064 -7.444 RESID 21 (F): HA 4.509 4.509 4.601 -0.092 RESID 21 (F): CA 55.921 55.921 54.453 1.468 RESID 21 (F): CB 42.198 42.198 41.368 0.830 RESID 21 (F): H 9.389 9.389 8.258 1.131 RESID 22 (K): N 125.637 125.637 127.560 -1.923 RESID 22 (K): HA 4.737 4.737 4.431 0.306 RESID 22 (K): CA 56.972 56.972 56.331 0.641 RESID 22 (K): CB 31.306 31.306 31.015 0.291 RESID 22 (K): H 9.258 9.258 8.994 0.264 RESID 23 (V): N 118.282 118.282 118.495 -0.213 RESID 23 (V): HA 5.627 5.627 4.389 1.238 RESID 23 (V): CA 58.385 58.385 59.300 -0.915 RESID 23 (V): CB 36.516 36.516 33.983 2.533 RESID 23 (V): H 8.672 8.672 7.787 0.885 RESID 24 (I): N 120.397 120.397 119.266 1.131 RESID 24 (I): HA 4.813 4.813 4.435 0.378 RESID 24 (I): CA 60.161 60.161 60.071 0.090 RESID 24 (I): CB 42.068 42.068 39.563 2.505 RESID 24 (I): H 8.824 8.824 8.271 0.553 RESID 25 (N): N 127.655 127.655 126.631 1.024 RESID 25 (N): HA 4.501 4.501 4.742 -0.241 RESID 25 (N): CA 54.201 54.201 53.401 0.800 RESID 25 (N): CB 39.520 39.520 38.360 1.160 RESID 25 (N): H 9.232 9.232 8.508 0.724 RESID 26 (V): N 116.322 116.322 115.129 1.193 RESID 26 (V): HA 5.542 5.542 5.350 0.192 RESID 26 (V): CA 57.772 57.772 59.460 -1.688 RESID 26 (V): CB 35.270 35.270 34.831 0.439 RESID 26 (V): H 7.680 7.680 7.468 0.212 RESID 27 (D): N 117.000 117.000 125.158 -8.158 RESID 27 (D): HA 4.093 4.093 4.883 -0.790 RESID 27 (D): CA 50.962 50.962 53.304 -2.342 RESID 27 (D): H 7.500 7.500 8.172 -0.672 RESID 28 (D): N 112.540 112.540 124.713 -12.173 RESID 28 (D): HA 4.171 4.171 4.301 -0.130 RESID 28 (D): CA 56.298 56.298 56.073 0.225 RESID 28 (D): CB 40.084 40.084 40.936 -0.852 RESID 28 (D): H 7.922 7.922 8.951 -1.029 RESID 29 (D): N 115.319 115.319 116.693 -1.374 RESID 29 (D): HA 4.745 4.745 4.635 0.110 RESID 29 (D): CA 53.451 53.451 53.943 -0.492 RESID 29 (D): CB 42.004 42.004 41.374 0.630 RESID 29 (D): H 7.809 7.809 7.976 -0.167 RESID 30 (G): N 108.887 108.887 108.715 0.172 RESID 30 (G): CA 44.489 44.489 45.153 -0.664 RESID 30 (G): H 8.196 8.196 8.218 -0.022 RESID 31 (N): N 119.906 119.906 119.130 0.776 RESID 31 (N): HA 4.483 4.483 4.639 -0.156 RESID 31 (N): CA 53.201 53.201 52.967 0.234 RESID 31 (N): CB 37.611 37.611 39.262 -1.651 RESID 31 (N): H 8.643 8.643 7.992 0.651 RESID 32 (E): N 119.114 119.114 127.595 -8.481 RESID 32 (E): HA 3.899 3.899 4.095 -0.196 RESID 32 (E): CA 57.461 57.461 56.959 0.502 RESID 32 (E): H 8.525 8.525 8.900 -0.375 RESID 33 (L): N 126.117 126.117 122.519 3.598 RESID 33 (L): HA 4.609 4.609 4.226 0.383 RESID 33 (L): CA 52.925 52.925 56.421 -3.496 RESID 33 (L): CB 40.756 40.756 41.930 -1.174 RESID 33 (L): H 8.817 8.817 8.627 0.190 RESID 34 (G): N 108.970 108.970 103.112 5.858 RESID 34 (G): CA 44.989 44.989 44.728 0.261 RESID 34 (G): H 8.228 8.228 7.605 0.623 RESID 35 (S): N 118.388 118.388 114.539 3.849 RESID 35 (S): HA 5.465 5.465 4.873 0.592 RESID 35 (S): CA 57.205 57.205 57.504 -0.299 RESID 35 (S): CB 65.393 65.393 64.929 0.464 RESID 35 (S): H 8.776 8.776 8.477 0.299 RESID 36 (G): N 109.081 109.081 110.846 -1.765 RESID 36 (G): CA 45.485 45.485 43.493 1.992 RESID 36 (G): H 9.013 9.013 8.547 0.466 RESID 37 (I): N 121.560 121.560 118.890 2.670 RESID 37 (I): HA 5.104 5.104 4.624 0.480 RESID 37 (I): CA 58.122 58.122 59.342 -1.220 RESID 37 (I): CB 40.465 40.465 41.736 -1.271 RESID 37 (I): H 8.779 8.779 8.523 0.256 RESID 38 (M): N 128.553 128.553 122.629 5.924 RESID 38 (M): HA 5.735 5.735 4.833 0.902 RESID 38 (M): CA 53.008 53.008 53.623 -0.615 RESID 38 (M): CB 36.446 36.446 34.572 1.874 RESID 38 (M): H 9.827 9.827 9.314 0.513 RESID 39 (E): N 129.378 129.378 128.091 1.287 RESID 39 (E): HA 5.500 5.500 4.507 0.993 RESID 39 (E): CA 53.455 53.455 55.685 -2.230 RESID 39 (E): CB 34.536 34.536 29.616 4.920 RESID 39 (E): H 10.160 10.160 9.043 1.117 RESID 40 (L): N 127.174 127.174 130.596 -3.422 RESID 40 (L): HA 5.078 5.078 4.439 0.639 RESID 40 (L): CA 54.440 54.440 54.615 -0.175 RESID 40 (L): CB 42.013 42.013 41.256 0.757 RESID 40 (L): H 8.334 8.334 8.622 -0.288 RESID 41 (T): N 115.971 115.971 116.226 -0.255 RESID 41 (T): HA 5.012 5.012 4.647 0.365 RESID 41 (T): CA 59.113 59.113 59.392 -0.279 RESID 41 (T): CB 69.295 69.295 70.932 -1.637 RESID 41 (T): H 8.682 8.682 7.875 0.807 RESID 42 (D): N 117.467 117.467 118.034 -0.567 RESID 42 (D): HA 4.615 4.615 4.252 0.363 RESID 42 (D): CA 56.692 56.692 57.870 -1.178 RESID 42 (D): CB 39.791 39.791 40.665 -0.874 RESID 42 (D): H 8.794 8.794 8.695 0.099 RESID 43 (T): N 104.010 104.010 105.509 -1.499 RESID 43 (T): HA 4.412 4.412 3.498 0.913 RESID 43 (T): CA 61.601 61.601 61.560 0.041 RESID 43 (T): CB 71.362 71.362 70.837 0.525 RESID 43 (T): H 7.763 7.763 7.373 0.390 RESID 44 (E): N 118.980 118.980 121.794 -2.814 RESID 44 (E): HA 4.170 4.170 5.048 -0.878 RESID 44 (E): CA 53.940 53.940 54.947 -1.007 RESID 44 (E): CB 33.487 33.487 33.345 0.142 RESID 44 (E): H 7.263 7.263 7.562 -0.299 RESID 45 (L): N 122.138 122.138 127.766 -5.628 RESID 45 (L): HA 4.972 4.972 4.843 0.129 RESID 45 (L): CA 53.721 53.721 54.643 -0.922 RESID 45 (L): CB 44.238 44.238 42.532 1.706 RESID 45 (L): H 8.314 8.314 9.328 -1.014 RESID 46 (I): N 124.244 124.244 126.440 -2.196 RESID 46 (I): HA 4.724 4.724 4.476 0.248 RESID 46 (I): CA 60.310 60.310 58.838 1.472 RESID 46 (I): CB 40.490 40.490 36.248 4.242 RESID 46 (I): H 9.154 9.154 8.924 0.230 RESID 47 (L): N 127.510 127.510 131.561 -4.051 RESID 47 (L): HA 5.266 5.266 4.926 0.340 RESID 47 (L): CA 52.706 52.706 54.300 -1.593 RESID 47 (L): CB 45.736 45.736 42.812 2.924 RESID 47 (L): H 9.378 9.378 8.483 0.895 RESID 48 (Y): N 128.014 128.014 127.381 0.633 RESID 48 (Y): HA 5.034 5.034 4.708 0.326 RESID 48 (Y): CA 56.437 56.437 56.435 0.002 RESID 48 (Y): CB 38.791 38.791 36.832 1.959 RESID 48 (Y): H 9.724 9.724 8.797 0.927 RESID 49 (T): N 115.097 115.097 117.317 -2.220 RESID 49 (T): HA 4.813 4.813 4.480 0.333 RESID 49 (T): CA 60.349 60.349 61.346 -0.997 RESID 49 (T): CB 70.967 70.967 70.251 0.716 RESID 49 (T): H 8.659 8.659 7.994 0.665 RESID 50 (R): N 120.411 120.411 120.034 0.377 RESID 50 (R): HA 4.199 4.199 4.269 -0.070 RESID 50 (R): CA 57.447 57.447 58.368 -0.921 RESID 50 (R): CB 29.774 29.774 30.485 -0.711 RESID 50 (R): H 8.649 8.649 8.837 -0.188 RESID 51 (K): N 117.579 117.579 118.635 -1.056 RESID 51 (K): HA 4.163 4.163 4.508 -0.345 RESID 51 (K): CA 56.678 56.678 56.272 0.406 RESID 51 (K): CB 31.357 31.357 32.547 -1.190 RESID 51 (K): H 8.406 8.406 8.055 0.351 RESID 52 (R): N 116.662 116.662 120.504 -3.842 RESID 52 (R): HA 4.442 4.442 4.339 0.103 RESID 52 (R): CA 55.305 55.305 55.757 -0.452 RESID 52 (R): CB 30.750 30.750 30.162 0.588 RESID 52 (R): H 7.973 7.973 8.021 -0.048 RESID 53 (D): N 119.760 119.760 115.596 4.164 RESID 53 (D): HA 4.760 4.760 4.388 0.372 RESID 53 (D): CA 53.891 53.891 54.800 -0.909 RESID 53 (D): CB 41.007 41.007 41.403 -0.396 RESID 53 (D): H 8.066 8.066 7.779 0.287 RESID 54 (S): N 116.756 116.756 115.119 1.637 RESID 54 (S): HA 4.891 4.891 4.374 0.517 RESID 54 (S): CA 57.072 57.072 59.265 -2.193 RESID 54 (S): CB 64.473 64.473 61.650 2.823 RESID 54 (S): H 8.477 8.477 8.335 0.142 RESID 55 (V): N 122.716 122.716 124.573 -1.857 RESID 55 (V): HA 3.948 3.948 3.900 0.048 RESID 55 (V): CA 60.456 60.456 63.235 -2.779 RESID 55 (V): CB 33.538 33.538 32.947 0.591 RESID 55 (V): H 8.334 8.334 9.025 -0.691 RESID 56 (K): N 121.568 121.568 120.353 1.215 RESID 56 (K): HA 5.271 5.271 4.939 0.332 RESID 56 (K): CA 53.691 53.691 54.707 -1.016 RESID 56 (K): CB 35.803 35.803 35.143 0.660 RESID 56 (K): H 7.501 7.501 7.893 -0.392 RESID 57 (W): N 123.638 123.638 123.139 0.499 RESID 57 (W): HA 4.665 4.665 4.814 -0.149 RESID 57 (W): CA 57.762 57.762 56.384 1.378 RESID 57 (W): CB 31.550 31.550 30.929 0.621 RESID 57 (W): H 9.453 9.453 8.856 0.597 RESID 58 (H): N 125.312 125.312 126.209 -0.897 RESID 58 (H): HA 4.539 4.539 5.138 -0.599 RESID 58 (H): CA 57.184 57.184 57.304 -0.120 RESID 58 (H): CB 30.325 30.325 31.456 -1.131 RESID 58 (H): H 9.024 9.024 8.806 0.218 RESID 59 (Y): N 126.691 126.691 125.575 1.116 RESID 59 (Y): HA 4.352 4.352 4.201 0.151 RESID 59 (Y): CA 59.699 59.699 59.732 -0.033 RESID 59 (Y): CB 36.527 36.527 38.073 -1.546 RESID 59 (Y): H 8.079 8.079 8.930 -0.851 RESID 60 (L): N 114.859 114.859 117.592 -2.733 RESID 60 (L): HA 4.237 4.237 4.367 -0.130 RESID 60 (L): CA 56.099 56.099 55.335 0.764 RESID 60 (L): CB 40.554 40.554 40.006 0.548 RESID 60 (L): H 9.307 9.307 7.926 1.381 RESID 61 (C): N 114.415 114.415 115.838 -1.423 RESID 61 (C): HA 5.246 5.246 4.588 0.658 RESID 61 (C): CA 57.433 57.433 58.066 -0.633 RESID 61 (C): CB 28.066 28.066 30.953 -2.887 RESID 61 (C): H 8.421 8.421 7.725 0.696 RESID 62 (L): N 122.413 122.413 123.793 -1.380 RESID 62 (L): HA 4.747 4.747 4.208 0.539 RESID 62 (L): CA 54.438 54.438 55.834 -1.396 RESID 62 (L): CB 41.039 41.039 40.194 0.845 RESID 62 (L): H 7.702 7.702 7.434 0.268 RESID 63 (R): N 122.839 122.839 123.278 -0.439 RESID 63 (R): H 9.301 9.301 8.897 0.404 RESID 64 (R): N 111.512 111.512 117.936 -6.424 RESID 64 (R): HA 5.486 5.486 4.682 0.804 RESID 64 (R): CA 53.645 53.645 55.251 -1.605 RESID 64 (R): CB 35.005 35.005 31.696 3.309 RESID 64 (R): H 7.457 7.457 7.687 -0.230 RESID 65 (Y): N 115.127 115.127 119.748 -4.621 RESID 65 (Y): HA 5.540 5.540 5.067 0.473 RESID 65 (Y): CA 56.189 56.189 55.353 0.836 RESID 65 (Y): CB 39.514 39.514 40.720 -1.206 RESID 65 (Y): H 8.340 8.340 8.446 -0.106 RESID 66 (G): N 104.938 104.938 108.645 -3.707 RESID 66 (G): CA 45.900 45.900 43.481 2.419 RESID 66 (G): H 8.950 8.950 8.717 0.233 RESID 67 (Y): N 117.143 117.143 119.802 -2.659 RESID 67 (Y): HA 5.562 5.562 5.574 -0.012 RESID 67 (Y): CA 55.485 55.485 56.774 -1.289 RESID 67 (Y): CB 43.347 43.347 41.541 1.806 RESID 67 (Y): H 8.022 8.022 7.902 0.120 RESID 68 (D): N 119.290 119.290 125.330 -6.040 RESID 68 (D): HA 3.830 3.830 4.148 -0.318 RESID 68 (D): CA 55.442 55.442 51.663 3.779 RESID 68 (D): CB 46.016 46.016 42.995 3.021 RESID 68 (D): H 8.656 8.656 9.126 -0.470 RESID 69 (S): N 119.561 119.561 117.362 2.199 RESID 69 (S): HA 4.040 4.040 4.236 -0.196 RESID 69 (S): CB 59.170 59.170 61.322 -2.151 RESID 69 (S): H 8.957 8.957 8.458 0.499 RESID 70 (N): N 119.438 119.438 115.852 3.586 RESID 70 (N): HA 5.132 5.132 4.484 0.648 RESID 70 (N): CA 51.988 51.988 54.437 -2.449 RESID 70 (N): CB 37.278 37.278 37.319 -0.041 RESID 70 (N): H 8.502 8.502 8.629 -0.127 RESID 71 (L): N 120.481 120.481 118.857 1.624 RESID 71 (L): HA 5.565 5.565 4.956 0.609 RESID 71 (L): CA 53.451 53.451 54.064 -0.613 RESID 71 (L): CB 45.736 45.736 44.594 1.142 RESID 71 (L): H 8.807 8.807 8.536 0.271 RESID 72 (F): N 120.815 120.815 126.754 -5.939 RESID 72 (F): HA 5.527 5.527 5.451 0.076 RESID 72 (F): CA 55.184 55.184 55.287 -0.103 RESID 72 (F): CB 43.863 43.863 42.685 1.178 RESID 72 (F): H 9.439 9.439 9.706 -0.267 RESID 73 (S): N 120.270 120.270 118.574 1.696 RESID 73 (S): HA 5.387 5.387 4.199 1.188 RESID 73 (S): CA 54.994 54.994 55.106 -0.112 RESID 73 (S): CB 66.409 66.409 65.506 0.903 RESID 73 (S): H 8.597 8.597 8.268 0.329 RESID 74 (F): N 117.157 117.157 116.727 0.430 RESID 74 (F): HA 5.261 5.261 5.231 0.030 RESID 74 (F): CA 55.699 55.699 55.914 -0.215 RESID 74 (F): CB 41.903 41.903 41.194 0.709 RESID 74 (F): H 8.050 8.050 7.735 0.315 RESID 75 (E): HA 5.736 5.736 4.838 0.898 RESID 75 (E): CA 51.709 51.709 54.887 -3.178 RESID 75 (E): CB 31.820 31.820 31.003 0.817 RESID 76 (S): N 123.656 123.656 123.432 0.224 RESID 76 (S): HA 5.243 5.243 5.162 0.081 RESID 76 (S): CA 56.906 56.906 57.314 -0.408 RESID 76 (S): CB 67.886 67.886 64.151 3.735 RESID 76 (S): H 9.930 9.930 8.708 1.222 RESID 77 (G): N 105.906 105.906 113.265 -7.359 RESID 77 (G): CA 45.000 45.000 45.600 -0.600 RESID 77 (G): H 8.939 8.939 9.111 -0.172 RESID 78 (R): N 114.676 114.676 119.453 -4.777 RESID 78 (R): HA 4.017 4.017 4.595 -0.578 RESID 78 (R): H 9.680 9.680 7.853 1.827 RESID 79 (R): N 121.801 121.801 119.752 2.049 RESID 79 (R): HA 4.573 4.573 4.421 0.152 RESID 79 (R): CA 54.928 54.928 55.912 -0.984 RESID 79 (R): CB 27.070 27.070 30.411 -3.341 RESID 79 (R): H 9.389 9.389 8.528 0.861 RESID 80 (C): N 113.901 113.901 116.595 -2.694 RESID 80 (C): HA 4.888 4.888 4.634 0.254 RESID 80 (C): CA 55.965 55.965 57.214 -1.249 RESID 80 (C): CB 29.598 29.598 31.243 -1.645 RESID 80 (C): H 7.994 7.994 8.208 -0.214 RESID 81 (Q): N 122.839 122.839 124.417 -1.578 RESID 81 (Q): HA 4.096 4.096 3.962 0.134 RESID 81 (Q): CA 58.939 58.939 58.649 0.290 RESID 81 (Q): CB 28.340 28.340 28.798 -0.458 RESID 81 (Q): H 8.950 8.950 8.867 0.083 RESID 82 (T): N 107.297 107.297 108.598 -1.301 RESID 82 (T): HA 4.207 4.207 4.404 -0.197 RESID 82 (T): CA 63.147 63.147 60.836 2.312 RESID 82 (T): CB 70.591 70.591 68.577 2.014 RESID 82 (T): H 8.345 8.345 8.166 0.179 RESID 83 (G): N 112.681 112.681 109.835 2.846 RESID 83 (G): CA 43.994 43.994 45.858 -1.864 RESID 83 (G): H 7.820 7.820 7.479 0.341 RESID 84 (Q): N 119.972 119.972 117.525 2.447 RESID 84 (Q): H 8.622 8.622 8.486 0.136 RESID 85 (G): N 111.040 111.040 105.369 5.671 RESID 85 (G): H 8.056 8.056 8.016 0.040 RESID 86 (I): N 121.645 121.645 125.004 -3.359 RESID 86 (I): HA 4.286 4.286 4.175 0.111 RESID 86 (I): CA 60.162 60.162 62.113 -1.951 RESID 86 (I): CB 38.542 38.542 36.606 1.936 RESID 86 (I): H 8.021 8.021 8.355 -0.334 RESID 87 (F): N 123.890 123.890 130.059 -6.169 RESID 87 (F): HA 4.626 4.626 4.511 0.115 RESID 87 (F): CA 54.944 54.944 54.846 0.098 RESID 87 (F): CB 42.003 42.003 40.651 1.352 RESID 87 (F): H 8.476 8.476 8.811 -0.335 RESID 88 (A): N 124.824 124.824 128.975 -4.151 RESID 88 (A): HA 5.281 5.281 3.964 1.317 RESID 88 (A): CA 50.204 50.204 49.706 0.498 RESID 88 (A): CB 22.335 22.335 20.913 1.422 RESID 88 (A): H 9.149 9.149 7.993 1.156 RESID 89 (F): N 118.047 118.047 118.518 -0.471 RESID 89 (F): HA 5.445 5.445 4.839 0.606 RESID 89 (F): CA 55.705 55.705 55.823 -0.118 RESID 89 (F): CB 43.496 43.496 42.849 0.647 RESID 89 (F): H 9.423 9.423 8.947 0.476 RESID 90 (K): N 122.937 122.937 124.664 -1.727 RESID 90 (K): HA 5.505 5.505 4.559 0.946 RESID 90 (K): CA 54.828 54.828 56.221 -1.393 RESID 90 (K): CB 34.013 34.013 31.683 2.330 RESID 90 (K): H 9.943 9.943 9.088 0.855 RESID 91 (C): N 126.115 126.115 123.506 2.609 RESID 91 (C): HA 4.753 4.753 4.573 0.180 RESID 91 (C): CA 58.175 58.175 57.166 1.009 RESID 91 (C): CB 28.809 28.809 29.337 -0.528 RESID 91 (C): H 9.689 9.689 8.442 1.247 RESID 92 (A): HA 4.431 4.431 4.135 0.296 RESID 92 (A): CA 54.710 54.710 54.396 0.314 RESID 92 (A): CB 17.863 17.863 18.691 -0.828 RESID 93 (R): N 117.248 117.248 118.656 -1.408 RESID 93 (R): HA 5.012 5.012 4.270 0.742 RESID 93 (R): CA 53.957 53.957 53.469 0.488 RESID 93 (R): CB 30.803 30.803 28.003 2.800 RESID 93 (R): H 7.964 7.964 7.579 0.385 RESID 94 (A): N 122.369 122.369 124.549 -2.180 RESID 94 (A): HA 3.523 3.523 4.027 -0.504 RESID 94 (A): CA 55.971 55.971 56.520 -0.548 RESID 94 (A): CB 18.096 18.096 18.738 -0.642 RESID 94 (A): H 7.310 7.310 8.248 -0.938 RESID 95 (E): N 116.205 116.205 117.798 -1.593 RESID 95 (E): HA 2.480 2.480 2.838 -0.358 RESID 95 (E): CA 58.696 58.696 59.243 -0.547 RESID 95 (E): CB 29.061 29.061 27.567 1.494 RESID 95 (E): H 8.376 8.376 8.757 -0.381 RESID 96 (E): N 119.188 119.188 120.672 -1.484 RESID 96 (E): HA 3.967 3.967 4.070 -0.103 RESID 96 (E): CA 58.900 58.900 58.346 0.554 RESID 96 (E): CB 30.030 30.030 29.086 0.944 RESID 96 (E): H 7.418 7.418 7.900 -0.482 RESID 97 (L): N 123.654 123.654 120.783 2.871 RESID 97 (L): HA 3.014 3.014 4.136 -1.122 RESID 97 (L): CA 58.719 58.719 58.471 0.248 RESID 97 (L): CB 41.013 41.013 41.865 -0.852 RESID 97 (L): H 7.847 7.847 8.561 -0.714 RESID 98 (F): N 118.746 118.746 119.405 -0.659 RESID 98 (F): HA 3.793 3.793 4.317 -0.524 RESID 98 (F): CA 61.696 61.696 61.492 0.204 RESID 98 (F): H 8.076 8.076 9.125 -1.049 RESID 99 (N): N 117.017 117.017 118.962 -1.945 RESID 99 (N): HA 4.220 4.220 4.230 -0.010 RESID 99 (N): CA 55.466 55.466 56.205 -0.739 RESID 99 (N): CB 37.281 37.281 38.450 -1.169 RESID 99 (N): H 8.622 8.622 8.174 0.448 RESID 100 (M): N 121.914 121.914 119.941 1.973 RESID 100 (M): HA 4.061 4.061 4.030 0.031 RESID 100 (M): CA 58.699 58.699 59.145 -0.446 RESID 100 (M): CB 32.048 32.048 32.643 -0.595 RESID 100 (M): H 8.316 8.316 8.501 -0.185 RESID 101 (L): N 121.094 121.094 120.472 0.622 RESID 101 (L): HA 3.580 3.580 4.090 -0.510 RESID 101 (L): CA 57.426 57.426 58.078 -0.652 RESID 101 (L): CB 41.100 41.100 41.434 -0.334 RESID 101 (L): H 8.047 8.047 8.745 -0.698 RESID 102 (Q): N 116.417 116.417 117.458 -1.041 RESID 102 (Q): HA 3.914 3.914 4.089 -0.175 RESID 102 (Q): CA 58.446 58.446 58.852 -0.406 RESID 102 (Q): CB 28.687 28.687 28.208 0.479 RESID 102 (Q): H 8.195 8.195 8.541 -0.346 RESID 103 (E): N 119.096 119.096 120.143 -1.047 RESID 103 (E): HA 3.908 3.908 4.097 -0.189 RESID 103 (E): CA 58.917 58.917 58.843 0.075 RESID 103 (E): CB 29.061 29.061 29.410 -0.349 RESID 103 (E): H 7.635 7.635 8.411 -0.776 RESID 104 (I): N 120.803 120.803 121.556 -0.753 RESID 104 (I): HA 3.601 3.601 3.551 0.050 RESID 104 (I): CA 64.710 64.710 66.073 -1.363 RESID 104 (I): CB 38.050 38.050 37.798 0.252 RESID 104 (I): H 7.965 7.965 8.830 -0.865 RESID 105 (M): N 117.016 117.016 118.684 -1.668 RESID 105 (M): HA 4.020 4.020 4.146 -0.126 RESID 105 (M): CA 57.384 57.384 59.756 -2.372 RESID 105 (M): H 8.145 8.145 8.606 -0.461 RESID 106 (Q): N 116.150 116.150 116.925 -0.775 RESID 106 (Q): HA 4.203 4.203 4.096 0.107 RESID 106 (Q): CA 56.641 56.641 58.373 -1.732 RESID 106 (Q): CB 28.113 28.113 28.589 -0.476 RESID 106 (Q): H 7.930 7.930 8.186 -0.256 RESID 107 (N): N 117.360 117.360 113.605 3.755 RESID 107 (N): HA 4.720 4.720 4.787 -0.067 RESID 107 (N): CA 53.497 53.497 54.132 -0.635 RESID 107 (N): CB 38.559 38.559 39.923 -1.364 RESID 107 (N): H 7.872 7.872 8.295 -0.423 RESID 108 (N): N 118.611 118.611 117.803 0.808 RESID 108 (N): HA 4.760 4.760 4.845 -0.085 RESID 108 (N): CA 52.700 52.700 54.415 -1.715 RESID 108 (N): CB 38.518 38.518 40.146 -1.628 RESID 108 (N): H 8.144 8.144 8.350 -0.206 RESID 109 (S): N 115.704 115.704 112.495 3.209 RESID 109 (S): HA 4.519 4.519 4.068 0.451 RESID 109 (S): CA 57.700 57.700 60.744 -3.044 RESID 109 (S): CB 63.150 63.150 63.065 0.086 RESID 109 (S): H 8.215 8.215 7.912 0.303 RESID 110 (I): N 121.954 121.954 121.500 0.454 RESID 110 (I): HA 4.212 4.212 3.739 0.473 RESID 110 (I): CA 60.886 60.886 62.244 -1.358 RESID 110 (I): CB 38.235 38.235 37.539 0.696 RESID 110 (I): H 8.061 8.061 7.916 0.145 RESID 111 (N): N 122.386 122.386 124.488 -2.102 RESID 111 (N): HA 4.782 4.782 5.002 -0.220 RESID 111 (N): CA 52.734 52.734 52.305 0.429 RESID 111 (N): CB 38.800 38.800 40.616 -1.816 RESID 111 (N): H 8.376 8.376 8.249 0.127 RESID 112 (V): N 120.830 120.830 123.302 -2.472 RESID 112 (V): HA 4.185 4.185 4.127 0.058 RESID 112 (V): CA 61.660 61.660 63.410 -1.750 RESID 112 (V): CB 32.330 32.330 32.138 0.193 RESID 112 (V): H 8.067 8.067 8.537 -0.470 RESID 113 (V): N 124.249 124.249 117.369 6.880 RESID 113 (V): HA 4.115 4.115 4.057 0.058 RESID 113 (V): CA 61.450 61.450 61.202 0.248 RESID 113 (V): CB 32.345 32.345 33.740 -1.395 RESID 113 (V): H 8.167 8.167 7.122 1.044 RESID 114 (E): N 125.288 125.288 119.557 5.731 RESID 114 (E): HA 4.309 4.309 4.079 0.230 RESID 114 (E): CA 55.690 55.690 57.161 -1.471 RESID 114 (E): CB 30.050 30.050 29.205 0.845 RESID 114 (E): H 8.405 8.405 8.296 0.109 RESID 115 (E): N 123.990 123.990 122.556 1.434 RESID 115 (E): HA 4.563 4.563 4.397 0.166 RESID 115 (E): CA 53.725 53.725 54.765 -1.040 RESID 115 (E): CB 29.435 29.435 30.206 -0.771 RESID 115 (E): H 8.392 8.392 8.358 0.034 RESID 116 (P): HA 4.430 4.430 4.433 -0.003 RESID 116 (P): CA 62.670 62.670 62.451 0.219 RESID 116 (P): CB 31.655 31.655 29.580 2.075 RESID 117 (V): N 121.339 121.339 115.120 6.219 RESID 117 (V): HA 4.076 4.076 3.625 0.451 RESID 117 (V): CA 61.990 61.990 62.559 -0.569 RESID 117 (V): CB 31.820 31.820 31.049 0.771 RESID 117 (V): H 8.266 8.266 8.386 -0.120 RESID 118 (V): N 124.762 124.762 126.939 -2.177 RESID 118 (V): HA 4.116 4.116 3.928 0.188 RESID 118 (V): H 8.202 8.202 8.308 -0.106 RESID 119 (E): N 125.304 125.304 126.170 -0.866 RESID 119 (E): H 8.479 8.479 8.657 -0.178 RESID 120 (R): HA 4.395 4.395 4.366 0.029 RESID 120 (R): CA 55.350 55.350 56.553 -1.203 RESID 120 (R): CB 30.565 30.565 30.630 -0.065 RESID 121 (N): N 120.465 120.465 118.492 1.973 RESID 121 (N): HA 4.754 4.754 4.506 0.248 RESID 121 (N): H 8.536 8.536 8.670 -0.134 N HA C CA CB H RESID 10 (M): -2.330 0.281 ----- -2.120 -0.543 0.086 RESID 11 (D): 5.378 0.092 ----- 0.008 -0.467 0.335 RESID 12 (T): -0.773 -0.030 ----- -0.347 1.889 -0.332 RESID 13 (V): -0.006 0.327 ----- -2.213 -0.518 0.371 RESID 14 (P): ----- -0.065 ----- -0.315 1.556 ----- RESID 15 (D): 4.586 0.139 ----- -1.408 0.923 -0.344 RESID 16 (N): 0.921 0.046 ----- -0.160 -1.384 -0.176 RESID 17 (H): 1.512 0.261 ----- -2.820 1.880 -0.196 RESID 18 (R): -0.288 -0.322 ----- 0.495 -1.967 -0.079 RESID 19 (N): -1.309 0.516 ----- -1.662 -0.915 0.889 RESID 20 (K): -3.605 1.088 ----- -0.577 3.453 -0.046 RESID 21 (F): -7.444 -0.092 ----- 1.468 0.830 1.131 RESID 22 (K): -1.923 0.306 ----- 0.641 0.291 0.264 RESID 23 (V): -0.213 1.238 ----- -0.915 2.533 0.885 RESID 24 (I): 1.131 0.378 ----- 0.090 2.505 0.553 RESID 25 (N): 1.024 -0.241 ----- 0.800 1.160 0.724 RESID 26 (V): 1.193 0.192 ----- -1.688 0.439 0.212 RESID 27 (D): -8.158 -0.790 ----- -2.342 ----- -0.672 RESID 28 (D): -12.173 -0.130 ----- 0.225 -0.852 -1.029 RESID 29 (D): -1.374 0.110 ----- -0.492 0.630 -0.167 RESID 30 (G): 0.172 ----- ----- -0.664 ----- -0.022 RESID 31 (N): 0.776 -0.156 ----- 0.234 -1.651 0.651 RESID 32 (E): -8.481 -0.196 ----- 0.502 ----- -0.375 RESID 33 (L): 3.598 0.383 ----- -3.496 -1.174 0.190 RESID 34 (G): 5.858 ----- ----- 0.261 ----- 0.623 RESID 35 (S): 3.849 0.592 ----- -0.299 0.464 0.299 RESID 36 (G): -1.765 ----- ----- 1.992 ----- 0.466 RESID 37 (I): 2.670 0.480 ----- -1.220 -1.271 0.256 RESID 38 (M): 5.924 0.902 ----- -0.615 1.874 0.513 RESID 39 (E): 1.287 0.993 ----- -2.230 4.920 1.117 RESID 40 (L): -3.422 0.639 ----- -0.175 0.757 -0.288 RESID 41 (T): -0.255 0.365 ----- -0.279 -1.637 0.807 RESID 42 (D): -0.567 0.363 ----- -1.178 -0.874 0.099 RESID 43 (T): -1.499 0.913 ----- 0.041 0.525 0.390 RESID 44 (E): -2.814 -0.878 ----- -1.007 0.142 -0.299 RESID 45 (L): -5.628 0.129 ----- -0.922 1.706 -1.014 RESID 46 (I): -2.196 0.248 ----- 1.472 4.242 0.230 RESID 47 (L): -4.051 0.340 ----- -1.593 2.924 0.895 RESID 48 (Y): 0.633 0.326 ----- 0.002 1.959 0.927 RESID 49 (T): -2.220 0.333 ----- -0.997 0.716 0.665 RESID 50 (R): 0.377 -0.070 ----- -0.921 -0.711 -0.188 RESID 51 (K): -1.056 -0.345 ----- 0.406 -1.190 0.351 RESID 52 (R): -3.842 0.103 ----- -0.452 0.588 -0.048 RESID 53 (D): 4.164 0.372 ----- -0.909 -0.396 0.287 RESID 54 (S): 1.637 0.517 ----- -2.193 2.823 0.142 RESID 55 (V): -1.857 0.048 ----- -2.779 0.591 -0.691 RESID 56 (K): 1.215 0.332 ----- -1.016 0.660 -0.392 RESID 57 (W): 0.499 -0.149 ----- 1.378 0.621 0.597 RESID 58 (H): -0.897 -0.599 ----- -0.120 -1.131 0.218 RESID 59 (Y): 1.116 0.151 ----- -0.033 -1.546 -0.851 RESID 60 (L): -2.733 -0.130 ----- 0.764 0.548 1.381 RESID 61 (C): -1.423 0.658 ----- -0.633 -2.887 0.696 RESID 62 (L): -1.380 0.539 ----- -1.396 0.845 0.268 RESID 63 (R): -0.439 ----- ----- ----- ----- 0.404 RESID 64 (R): -6.424 0.804 ----- -1.605 3.309 -0.230 RESID 65 (Y): -4.621 0.473 ----- 0.836 -1.206 -0.106 RESID 66 (G): -3.707 ----- ----- 2.419 ----- 0.233 RESID 67 (Y): -2.659 -0.012 ----- -1.289 1.806 0.120 RESID 68 (D): -6.040 -0.318 ----- 3.779 3.021 -0.470 RESID 69 (S): 2.199 -0.196 ----- ----- -2.151 0.499 RESID 70 (N): 3.586 0.648 ----- -2.449 -0.041 -0.127 RESID 71 (L): 1.624 0.609 ----- -0.613 1.142 0.271 RESID 72 (F): -5.939 0.076 ----- -0.103 1.178 -0.267 RESID 73 (S): 1.696 1.188 ----- -0.112 0.903 0.329 RESID 74 (F): 0.430 0.030 ----- -0.215 0.709 0.315 RESID 75 (E): ----- 0.898 ----- -3.178 0.817 ----- RESID 76 (S): 0.224 0.081 ----- -0.408 3.735 1.222 RESID 77 (G): -7.359 ----- ----- -0.600 ----- -0.172 RESID 78 (R): -4.777 -0.578 ----- ----- ----- 1.827 RESID 79 (R): 2.049 0.152 ----- -0.984 -3.341 0.861 RESID 80 (C): -2.694 0.254 ----- -1.249 -1.645 -0.214 RESID 81 (Q): -1.578 0.134 ----- 0.290 -0.458 0.083 RESID 82 (T): -1.301 -0.197 ----- 2.312 2.014 0.179 RESID 83 (G): 2.846 ----- ----- -1.864 ----- 0.341 RESID 84 (Q): 2.447 ----- ----- ----- ----- 0.136 RESID 85 (G): 5.671 ----- ----- ----- ----- 0.040 RESID 86 (I): -3.359 0.111 ----- -1.951 1.936 -0.334 RESID 87 (F): -6.169 0.115 ----- 0.098 1.352 -0.335 RESID 88 (A): -4.151 1.317 ----- 0.498 1.422 1.156 RESID 89 (F): -0.471 0.606 ----- -0.118 0.647 0.476 RESID 90 (K): -1.727 0.946 ----- -1.393 2.330 0.855 RESID 91 (C): 2.609 0.180 ----- 1.009 -0.528 1.247 RESID 92 (A): ----- 0.296 ----- 0.314 -0.828 ----- RESID 93 (R): -1.408 0.742 ----- 0.488 2.800 0.385 RESID 94 (A): -2.180 -0.504 ----- -0.548 -0.642 -0.938 RESID 95 (E): -1.593 -0.358 ----- -0.547 1.494 -0.381 RESID 96 (E): -1.484 -0.103 ----- 0.554 0.944 -0.482 RESID 97 (L): 2.871 -1.122 ----- 0.248 -0.852 -0.714 RESID 98 (F): -0.659 -0.524 ----- 0.204 ----- -1.049 RESID 99 (N): -1.945 -0.010 ----- -0.739 -1.169 0.448 RESID 100 (M): 1.973 0.031 ----- -0.446 -0.595 -0.185 RESID 101 (L): 0.622 -0.510 ----- -0.652 -0.334 -0.698 RESID 102 (Q): -1.041 -0.175 ----- -0.406 0.479 -0.346 RESID 103 (E): -1.047 -0.189 ----- 0.075 -0.349 -0.776 RESID 104 (I): -0.753 0.050 ----- -1.363 0.252 -0.865 RESID 105 (M): -1.668 -0.126 ----- -2.372 ----- -0.461 RESID 106 (Q): -0.775 0.107 ----- -1.732 -0.476 -0.256 RESID 107 (N): 3.755 -0.067 ----- -0.635 -1.364 -0.423 RESID 108 (N): 0.808 -0.085 ----- -1.715 -1.628 -0.206 RESID 109 (S): 3.209 0.451 ----- -3.044 0.086 0.303 RESID 110 (I): 0.454 0.473 ----- -1.358 0.696 0.145 RESID 111 (N): -2.102 -0.220 ----- 0.429 -1.816 0.127 RESID 112 (V): -2.472 0.058 ----- -1.750 0.193 -0.470 RESID 113 (V): 6.880 0.058 ----- 0.248 -1.395 1.044 RESID 114 (E): 5.731 0.230 ----- -1.471 0.845 0.109 RESID 115 (E): 1.434 0.166 ----- -1.040 -0.771 0.034 RESID 116 (P): ----- -0.003 ----- 0.219 2.075 ----- RESID 117 (V): 6.219 0.451 ----- -0.569 0.771 -0.120 RESID 118 (V): -2.177 0.188 ----- ----- ----- -0.106 RESID 119 (E): -0.866 ----- ----- ----- ----- -0.178 RESID 120 (R): ----- 0.029 ----- -1.203 -0.065 ----- RESID 121 (N): 1.973 0.248 ----- ----- ----- -0.134 DATA CS_STAT_INFO N RMS: 3.438 ppm Count: 107 Average Difference: 0.565 +/- 3.408 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 117 Average Difference: -0.167 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 105 Average Difference: 0.545 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.627 ppm Count: 96 Average Difference: -0.404 +/- 1.584 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 107 Average Difference: -0.116 +/- 0.568 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.836 -0.217 RESID 9 (H): CA 56.148 56.148 56.106 0.042 RESID 9 (H): CB 29.609 29.609 31.377 -1.768 RESID 10 (M): N 120.964 120.964 120.029 0.935 RESID 10 (M): HA 4.395 4.395 3.950 0.445 RESID 10 (M): CA 55.153 55.153 58.356 -3.203 RESID 10 (M): CB 32.293 32.293 32.924 -0.631 RESID 10 (M): H 8.274 8.274 8.113 0.161 RESID 11 (D): N 120.989 120.989 114.037 6.952 RESID 11 (D): HA 4.746 4.746 4.604 0.142 RESID 11 (D): CA 54.200 54.200 54.299 -0.099 RESID 11 (D): CB 40.200 40.200 42.153 -1.953 RESID 11 (D): H 8.281 8.281 7.915 0.366 RESID 12 (T): N 113.244 113.244 115.903 -2.659 RESID 12 (T): HA 4.312 4.312 4.327 -0.015 RESID 12 (T): CA 61.218 61.218 61.858 -0.639 RESID 12 (T): CB 69.316 69.316 67.356 1.960 RESID 12 (T): H 7.979 7.979 8.033 -0.054 RESID 13 (V): N 123.579 123.579 124.982 -1.403 RESID 13 (V): HA 4.404 4.404 4.049 0.355 RESID 13 (V): CA 59.234 59.234 61.408 -2.174 RESID 13 (V): CB 32.299 32.299 32.679 -0.380 RESID 13 (V): H 8.021 8.021 8.141 -0.120 RESID 14 (P): HA 4.427 4.427 4.419 0.008 RESID 14 (P): CA 62.900 62.900 64.720 -1.820 RESID 14 (P): CB 31.790 31.790 32.324 -0.534 RESID 15 (D): N 120.556 120.556 114.986 5.570 RESID 15 (D): HA 4.452 4.452 4.526 -0.074 RESID 15 (D): CA 54.421 54.421 54.853 -0.432 RESID 15 (D): CB 40.558 40.558 41.139 -0.581 RESID 15 (D): H 8.471 8.471 8.448 0.023 RESID 16 (N): N 116.991 116.991 113.999 2.992 RESID 16 (N): HA 4.604 4.604 5.033 -0.429 RESID 16 (N): CA 52.282 52.282 53.140 -0.858 RESID 16 (N): CB 37.731 37.731 38.779 -1.048 RESID 16 (N): H 8.111 8.111 8.166 -0.055 RESID 17 (H): N 119.335 119.335 118.116 1.219 RESID 17 (H): HA 4.412 4.412 4.238 0.174 RESID 17 (H): CA 56.436 56.436 59.365 -2.929 RESID 17 (H): CB 30.009 30.009 29.840 0.169 RESID 17 (H): H 8.014 8.014 8.225 -0.211 RESID 18 (R): N 122.269 122.269 118.264 4.005 RESID 18 (R): HA 3.983 3.983 3.892 0.091 RESID 18 (R): CA 57.419 57.419 56.480 0.939 RESID 18 (R): CB 29.781 29.781 30.302 -0.521 RESID 18 (R): H 8.209 8.209 7.818 0.391 RESID 19 (N): N 114.495 114.495 116.140 -1.645 RESID 19 (N): HA 4.715 4.715 4.074 0.641 RESID 19 (N): CA 52.723 52.723 54.202 -1.479 RESID 19 (N): CB 38.034 38.034 37.985 0.049 RESID 19 (N): H 8.565 8.565 8.165 0.400 RESID 20 (K): N 117.932 117.932 121.896 -3.964 RESID 20 (K): HA 5.257 5.257 4.147 1.110 RESID 20 (K): CA 54.736 54.736 55.344 -0.608 RESID 20 (K): CB 35.015 35.015 31.667 3.348 RESID 20 (K): H 7.040 7.040 6.979 0.061 RESID 21 (F): N 120.620 120.620 128.072 -7.452 RESID 21 (F): HA 4.509 4.509 4.563 -0.054 RESID 21 (F): CA 55.921 55.921 54.466 1.455 RESID 21 (F): CB 42.198 42.198 41.024 1.174 RESID 21 (F): H 9.389 9.389 8.175 1.214 RESID 22 (K): N 125.637 125.637 127.510 -1.873 RESID 22 (K): HA 4.737 4.737 4.414 0.323 RESID 22 (K): CA 56.972 56.972 56.346 0.625 RESID 22 (K): CB 31.306 31.306 31.069 0.237 RESID 22 (K): H 9.258 9.258 8.966 0.292 RESID 23 (V): N 118.282 118.282 118.907 -0.625 RESID 23 (V): HA 5.627 5.627 4.441 1.186 RESID 23 (V): CA 58.385 58.385 59.379 -0.994 RESID 23 (V): CB 36.516 36.516 33.979 2.537 RESID 23 (V): H 8.672 8.672 8.078 0.594 RESID 24 (I): N 120.397 120.397 118.841 1.556 RESID 24 (I): HA 4.813 4.813 4.482 0.331 RESID 24 (I): CA 60.161 60.161 59.875 0.286 RESID 24 (I): CB 42.068 42.068 39.611 2.457 RESID 24 (I): H 8.824 8.824 8.245 0.579 RESID 25 (N): N 127.655 127.655 127.115 0.540 RESID 25 (N): HA 4.501 4.501 4.765 -0.264 RESID 25 (N): CA 54.201 54.201 53.759 0.442 RESID 25 (N): CB 39.520 39.520 38.820 0.700 RESID 25 (N): H 9.232 9.232 8.503 0.729 RESID 26 (V): N 116.322 116.322 117.579 -1.257 RESID 26 (V): HA 5.542 5.542 5.322 0.220 RESID 26 (V): CA 57.772 57.772 59.604 -1.832 RESID 26 (V): CB 35.270 35.270 34.826 0.444 RESID 26 (V): H 7.680 7.680 7.486 0.194 RESID 27 (D): N 117.000 117.000 125.664 -8.664 RESID 27 (D): HA 4.093 4.093 4.872 -0.779 RESID 27 (D): CA 50.962 50.962 53.186 -2.224 RESID 27 (D): H 7.500 7.500 8.204 -0.704 RESID 28 (D): N 112.540 112.540 124.703 -12.163 RESID 28 (D): HA 4.171 4.171 4.301 -0.130 RESID 28 (D): CA 56.298 56.298 56.083 0.215 RESID 28 (D): CB 40.084 40.084 40.974 -0.890 RESID 28 (D): H 7.922 7.922 8.930 -1.008 RESID 29 (D): N 115.319 115.319 116.641 -1.322 RESID 29 (D): HA 4.745 4.745 4.661 0.084 RESID 29 (D): CA 53.451 53.451 53.796 -0.345 RESID 29 (D): CB 42.004 42.004 41.461 0.543 RESID 29 (D): H 7.809 7.809 7.996 -0.187 RESID 30 (G): N 108.887 108.887 109.204 -0.317 RESID 30 (G): CA 44.489 44.489 45.359 -0.870 RESID 30 (G): H 8.196 8.196 8.242 -0.046 RESID 31 (N): N 119.906 119.906 118.606 1.300 RESID 31 (N): HA 4.483 4.483 4.761 -0.278 RESID 31 (N): CA 53.201 53.201 52.070 1.131 RESID 31 (N): CB 37.611 37.611 39.247 -1.636 RESID 31 (N): H 8.643 8.643 8.150 0.493 RESID 32 (E): N 119.114 119.114 125.082 -5.968 RESID 32 (E): HA 3.899 3.899 4.089 -0.190 RESID 32 (E): CA 57.461 57.461 57.514 -0.053 RESID 32 (E): H 8.525 8.525 8.900 -0.375 RESID 33 (L): N 126.117 126.117 123.098 3.019 RESID 33 (L): HA 4.609 4.609 4.472 0.137 RESID 33 (L): CA 52.925 52.925 54.098 -1.173 RESID 33 (L): CB 40.756 40.756 41.657 -0.901 RESID 33 (L): H 8.817 8.817 8.277 0.540 RESID 34 (G): N 108.970 108.970 105.267 3.703 RESID 34 (G): CA 44.989 44.989 44.365 0.623 RESID 34 (G): H 8.228 8.228 7.880 0.348 RESID 35 (S): N 118.388 118.388 118.386 0.002 RESID 35 (S): HA 5.465 5.465 4.527 0.938 RESID 35 (S): CA 57.205 57.205 57.842 -0.637 RESID 35 (S): CB 65.393 65.393 63.814 1.579 RESID 35 (S): H 8.776 8.776 8.341 0.435 RESID 36 (G): N 109.081 109.081 110.025 -0.944 RESID 36 (G): CA 45.485 45.485 43.263 2.222 RESID 36 (G): H 9.013 9.013 7.621 1.392 RESID 37 (I): N 121.560 121.560 118.947 2.613 RESID 37 (I): HA 5.104 5.104 4.529 0.575 RESID 37 (I): CA 58.122 58.122 59.430 -1.308 RESID 37 (I): CB 40.465 40.465 41.402 -0.937 RESID 37 (I): H 8.779 8.779 8.604 0.175 RESID 38 (M): N 128.553 128.553 122.565 5.988 RESID 38 (M): HA 5.735 5.735 4.797 0.938 RESID 38 (M): CA 53.008 53.008 53.651 -0.643 RESID 38 (M): CB 36.446 36.446 34.458 1.988 RESID 38 (M): H 9.827 9.827 9.207 0.620 RESID 39 (E): N 129.378 129.378 127.836 1.542 RESID 39 (E): HA 5.500 5.500 4.519 0.981 RESID 39 (E): CA 53.455 53.455 55.537 -2.082 RESID 39 (E): CB 34.536 34.536 29.627 4.909 RESID 39 (E): H 10.160 10.160 9.133 1.027 RESID 40 (L): N 127.174 127.174 130.232 -3.058 RESID 40 (L): HA 5.078 5.078 4.401 0.677 RESID 40 (L): CA 54.440 54.440 54.595 -0.155 RESID 40 (L): CB 42.013 42.013 41.147 0.866 RESID 40 (L): H 8.334 8.334 8.568 -0.234 RESID 41 (T): N 115.971 115.971 113.905 2.066 RESID 41 (T): HA 5.012 5.012 4.674 0.338 RESID 41 (T): CA 59.113 59.113 59.205 -0.092 RESID 41 (T): CB 69.295 69.295 71.714 -2.419 RESID 41 (T): H 8.682 8.682 7.770 0.912 RESID 42 (D): N 117.467 117.467 118.442 -0.975 RESID 42 (D): HA 4.615 4.615 4.102 0.513 RESID 42 (D): CA 56.692 56.692 57.687 -0.994 RESID 42 (D): CB 39.791 39.791 40.226 -0.435 RESID 42 (D): H 8.794 8.794 8.890 -0.096 RESID 43 (T): N 104.010 104.010 107.226 -3.216 RESID 43 (T): HA 4.412 4.412 3.516 0.896 RESID 43 (T): CA 61.601 61.601 61.707 -0.106 RESID 43 (T): CB 71.362 71.362 71.013 0.349 RESID 43 (T): H 7.763 7.763 7.439 0.324 RESID 44 (E): N 118.980 118.980 121.767 -2.787 RESID 44 (E): HA 4.170 4.170 4.987 -0.817 RESID 44 (E): CA 53.940 53.940 54.734 -0.794 RESID 44 (E): CB 33.487 33.487 32.912 0.575 RESID 44 (E): H 7.263 7.263 7.499 -0.236 RESID 45 (L): N 122.138 122.138 127.467 -5.329 RESID 45 (L): HA 4.972 4.972 4.756 0.216 RESID 45 (L): CA 53.721 53.721 54.652 -0.931 RESID 45 (L): CB 44.238 44.238 42.527 1.711 RESID 45 (L): H 8.314 8.314 9.275 -0.961 RESID 46 (I): N 124.244 124.244 126.550 -2.306 RESID 46 (I): HA 4.724 4.724 4.464 0.260 RESID 46 (I): CA 60.310 60.310 58.778 1.532 RESID 46 (I): CB 40.490 40.490 36.189 4.301 RESID 46 (I): H 9.154 9.154 9.049 0.105 RESID 47 (L): N 127.510 127.510 131.319 -3.809 RESID 47 (L): HA 5.266 5.266 4.914 0.352 RESID 47 (L): CA 52.706 52.706 54.344 -1.638 RESID 47 (L): CB 45.736 45.736 42.925 2.811 RESID 47 (L): H 9.378 9.378 8.366 1.012 RESID 48 (Y): N 128.014 128.014 127.259 0.755 RESID 48 (Y): HA 5.034 5.034 4.706 0.328 RESID 48 (Y): CA 56.437 56.437 56.549 -0.112 RESID 48 (Y): CB 38.791 38.791 36.954 1.837 RESID 48 (Y): H 9.724 9.724 8.822 0.902 RESID 49 (T): N 115.097 115.097 117.916 -2.819 RESID 49 (T): HA 4.813 4.813 4.433 0.380 RESID 49 (T): CA 60.349 60.349 61.060 -0.711 RESID 49 (T): CB 70.967 70.967 70.150 0.817 RESID 49 (T): H 8.659 8.659 7.934 0.725 RESID 50 (R): N 120.411 120.411 119.936 0.475 RESID 50 (R): HA 4.199 4.199 4.254 -0.055 RESID 50 (R): CA 57.447 57.447 58.566 -1.119 RESID 50 (R): CB 29.774 29.774 29.907 -0.133 RESID 50 (R): H 8.649 8.649 8.784 -0.135 RESID 51 (K): N 117.579 117.579 117.741 -0.162 RESID 51 (K): HA 4.163 4.163 4.488 -0.325 RESID 51 (K): CA 56.678 56.678 56.158 0.520 RESID 51 (K): CB 31.357 31.357 32.974 -1.617 RESID 51 (K): H 8.406 8.406 8.018 0.388 RESID 52 (R): N 116.662 116.662 121.564 -4.902 RESID 52 (R): HA 4.442 4.442 4.274 0.168 RESID 52 (R): CA 55.305 55.305 56.630 -1.325 RESID 52 (R): CB 30.750 30.750 29.828 0.922 RESID 52 (R): H 7.973 7.973 7.988 -0.015 RESID 53 (D): N 119.760 119.760 115.106 4.654 RESID 53 (D): HA 4.760 4.760 4.355 0.405 RESID 53 (D): CA 53.891 53.891 55.022 -1.131 RESID 53 (D): CB 41.007 41.007 41.318 -0.311 RESID 53 (D): H 8.066 8.066 7.788 0.278 RESID 54 (S): N 116.756 116.756 115.526 1.230 RESID 54 (S): HA 4.891 4.891 4.259 0.632 RESID 54 (S): CA 57.072 57.072 59.479 -2.407 RESID 54 (S): CB 64.473 64.473 61.695 2.778 RESID 54 (S): H 8.477 8.477 8.309 0.168 RESID 55 (V): N 122.716 122.716 124.955 -2.239 RESID 55 (V): HA 3.948 3.948 3.877 0.071 RESID 55 (V): CA 60.456 60.456 63.074 -2.618 RESID 55 (V): CB 33.538 33.538 32.490 1.048 RESID 55 (V): H 8.334 8.334 8.855 -0.521 RESID 56 (K): N 121.568 121.568 118.804 2.764 RESID 56 (K): HA 5.271 5.271 5.021 0.250 RESID 56 (K): CA 53.691 53.691 53.827 -0.136 RESID 56 (K): CB 35.803 35.803 35.256 0.547 RESID 56 (K): H 7.501 7.501 8.249 -0.748 RESID 57 (W): N 123.638 123.638 121.840 1.798 RESID 57 (W): HA 4.665 4.665 4.869 -0.204 RESID 57 (W): CA 57.762 57.762 56.338 1.424 RESID 57 (W): CB 31.550 31.550 31.829 -0.279 RESID 57 (W): H 9.453 9.453 8.773 0.680 RESID 58 (H): N 125.312 125.312 126.351 -1.039 RESID 58 (H): HA 4.539 4.539 5.162 -0.623 RESID 58 (H): CA 57.184 57.184 57.308 -0.124 RESID 58 (H): CB 30.325 30.325 31.409 -1.084 RESID 58 (H): H 9.024 9.024 8.820 0.204 RESID 59 (Y): N 126.691 126.691 125.569 1.122 RESID 59 (Y): HA 4.352 4.352 4.188 0.164 RESID 59 (Y): CA 59.699 59.699 59.667 0.032 RESID 59 (Y): CB 36.527 36.527 38.151 -1.624 RESID 59 (Y): H 8.079 8.079 8.905 -0.826 RESID 60 (L): N 114.859 114.859 119.425 -4.566 RESID 60 (L): HA 4.237 4.237 4.332 -0.095 RESID 60 (L): CA 56.099 56.099 56.081 0.018 RESID 60 (L): CB 40.554 40.554 40.148 0.406 RESID 60 (L): H 9.307 9.307 8.112 1.195 RESID 61 (C): N 114.415 114.415 116.922 -2.507 RESID 61 (C): HA 5.246 5.246 4.606 0.640 RESID 61 (C): CA 57.433 57.433 58.466 -1.033 RESID 61 (C): CB 28.066 28.066 30.195 -2.129 RESID 61 (C): H 8.421 8.421 7.805 0.616 RESID 62 (L): N 122.413 122.413 123.872 -1.459 RESID 62 (L): HA 4.747 4.747 4.287 0.460 RESID 62 (L): CA 54.438 54.438 55.956 -1.518 RESID 62 (L): CB 41.039 41.039 40.109 0.930 RESID 62 (L): H 7.702 7.702 7.432 0.270 RESID 63 (R): N 122.839 122.839 121.641 1.198 RESID 63 (R): H 9.301 9.301 8.892 0.409 RESID 64 (R): N 111.512 111.512 117.630 -6.118 RESID 64 (R): HA 5.486 5.486 4.672 0.814 RESID 64 (R): CA 53.645 53.645 55.286 -1.641 RESID 64 (R): CB 35.005 35.005 31.973 3.032 RESID 64 (R): H 7.457 7.457 7.618 -0.161 RESID 65 (Y): N 115.127 115.127 119.849 -4.722 RESID 65 (Y): HA 5.540 5.540 5.123 0.417 RESID 65 (Y): CA 56.189 56.189 55.300 0.889 RESID 65 (Y): CB 39.514 39.514 40.845 -1.331 RESID 65 (Y): H 8.340 8.340 8.429 -0.089 RESID 66 (G): N 104.938 104.938 108.696 -3.758 RESID 66 (G): CA 45.900 45.900 43.605 2.296 RESID 66 (G): H 8.950 8.950 8.631 0.319 RESID 67 (Y): N 117.143 117.143 119.994 -2.851 RESID 67 (Y): HA 5.562 5.562 5.521 0.041 RESID 67 (Y): CA 55.485 55.485 57.006 -1.521 RESID 67 (Y): CB 43.347 43.347 41.263 2.084 RESID 67 (Y): H 8.022 8.022 7.966 0.056 RESID 68 (D): N 119.290 119.290 128.318 -9.028 RESID 68 (D): HA 3.830 3.830 4.090 -0.260 RESID 68 (D): CA 55.442 55.442 53.604 1.838 RESID 68 (D): CB 46.016 46.016 42.213 3.803 RESID 68 (D): H 8.656 8.656 8.985 -0.329 RESID 69 (S): N 119.561 119.561 122.916 -3.355 RESID 69 (S): HA 4.040 4.040 4.155 -0.115 RESID 69 (S): CB 59.170 59.170 62.179 -3.009 RESID 69 (S): H 8.957 8.957 8.640 0.317 RESID 70 (N): N 119.438 119.438 110.070 9.368 RESID 70 (N): HA 5.132 5.132 4.523 0.609 RESID 70 (N): CA 51.988 51.988 54.374 -2.386 RESID 70 (N): CB 37.278 37.278 36.992 0.286 RESID 70 (N): H 8.502 8.502 8.808 -0.306 RESID 71 (L): N 120.481 120.481 119.885 0.596 RESID 71 (L): HA 5.565 5.565 4.784 0.781 RESID 71 (L): CA 53.451 53.451 53.976 -0.525 RESID 71 (L): CB 45.736 45.736 43.469 2.267 RESID 71 (L): H 8.807 8.807 7.639 1.168 RESID 72 (F): N 120.815 120.815 127.299 -6.484 RESID 72 (F): HA 5.527 5.527 5.439 0.088 RESID 72 (F): CA 55.184 55.184 55.411 -0.227 RESID 72 (F): CB 43.863 43.863 42.600 1.263 RESID 72 (F): H 9.439 9.439 9.709 -0.270 RESID 73 (S): N 120.270 120.270 118.633 1.637 RESID 73 (S): HA 5.387 5.387 4.360 1.027 RESID 73 (S): CA 54.994 54.994 55.104 -0.110 RESID 73 (S): CB 66.409 66.409 65.703 0.706 RESID 73 (S): H 8.597 8.597 8.178 0.419 RESID 74 (F): N 117.157 117.157 116.202 0.955 RESID 74 (F): HA 5.261 5.261 5.335 -0.074 RESID 74 (F): CA 55.699 55.699 56.032 -0.333 RESID 74 (F): CB 41.903 41.903 41.263 0.640 RESID 74 (F): H 8.050 8.050 7.694 0.356 RESID 75 (E): HA 5.736 5.736 4.826 0.910 RESID 75 (E): CA 51.709 51.709 54.656 -2.947 RESID 75 (E): CB 31.820 31.820 30.727 1.093 RESID 76 (S): N 123.656 123.656 122.879 0.777 RESID 76 (S): HA 5.243 5.243 5.111 0.132 RESID 76 (S): CA 56.906 56.906 57.109 -0.203 RESID 76 (S): CB 67.886 67.886 64.059 3.827 RESID 76 (S): H 9.930 9.930 9.072 0.858 RESID 77 (G): N 105.906 105.906 111.331 -5.425 RESID 77 (G): CA 45.000 45.000 44.597 0.403 RESID 77 (G): H 8.939 8.939 9.013 -0.074 RESID 78 (R): N 114.676 114.676 119.155 -4.479 RESID 78 (R): HA 4.017 4.017 4.579 -0.562 RESID 78 (R): H 9.680 9.680 7.629 2.051 RESID 79 (R): N 121.801 121.801 119.230 2.571 RESID 79 (R): HA 4.573 4.573 4.805 -0.232 RESID 79 (R): CA 54.928 54.928 55.178 -0.250 RESID 79 (R): CB 27.070 27.070 32.623 -5.553 RESID 79 (R): H 9.389 9.389 8.244 1.145 RESID 80 (C): N 113.901 113.901 117.937 -4.036 RESID 80 (C): HA 4.888 4.888 4.484 0.404 RESID 80 (C): CA 55.965 55.965 58.071 -2.106 RESID 80 (C): CB 29.598 29.598 31.281 -1.683 RESID 80 (C): H 7.994 7.994 8.392 -0.398 RESID 81 (Q): N 122.839 122.839 121.774 1.065 RESID 81 (Q): HA 4.096 4.096 4.060 0.036 RESID 81 (Q): CA 58.939 58.939 58.218 0.721 RESID 81 (Q): CB 28.340 28.340 28.755 -0.415 RESID 81 (Q): H 8.950 8.950 8.683 0.267 RESID 82 (T): N 107.297 107.297 112.250 -4.953 RESID 82 (T): HA 4.207 4.207 4.407 -0.200 RESID 82 (T): CA 63.147 63.147 61.946 1.201 RESID 82 (T): CB 70.591 70.591 69.217 1.374 RESID 82 (T): H 8.345 8.345 7.834 0.511 RESID 83 (G): N 112.681 112.681 110.092 2.589 RESID 83 (G): CA 43.994 43.994 44.684 -0.691 RESID 83 (G): H 7.820 7.820 7.886 -0.066 RESID 84 (Q): N 119.972 119.972 123.958 -3.986 RESID 84 (Q): H 8.622 8.622 8.257 0.365 RESID 85 (G): N 111.040 111.040 108.535 2.505 RESID 85 (G): H 8.056 8.056 7.818 0.238 RESID 86 (I): N 121.645 121.645 125.501 -3.856 RESID 86 (I): HA 4.286 4.286 4.304 -0.018 RESID 86 (I): CA 60.162 60.162 61.488 -1.326 RESID 86 (I): CB 38.542 38.542 35.593 2.949 RESID 86 (I): H 8.021 8.021 8.412 -0.391 RESID 87 (F): N 123.890 123.890 129.789 -5.899 RESID 87 (F): HA 4.626 4.626 4.526 0.100 RESID 87 (F): CA 54.944 54.944 54.534 0.410 RESID 87 (F): CB 42.003 42.003 41.400 0.603 RESID 87 (F): H 8.476 8.476 8.965 -0.489 RESID 88 (A): N 124.824 124.824 128.985 -4.161 RESID 88 (A): HA 5.281 5.281 4.026 1.255 RESID 88 (A): CA 50.204 50.204 49.649 0.555 RESID 88 (A): CB 22.335 22.335 21.056 1.279 RESID 88 (A): H 9.149 9.149 8.065 1.084 RESID 89 (F): N 118.047 118.047 118.689 -0.642 RESID 89 (F): HA 5.445 5.445 4.902 0.543 RESID 89 (F): CA 55.705 55.705 55.788 -0.083 RESID 89 (F): CB 43.496 43.496 42.783 0.713 RESID 89 (F): H 9.423 9.423 8.996 0.427 RESID 90 (K): N 122.937 122.937 125.057 -2.120 RESID 90 (K): HA 5.505 5.505 4.530 0.975 RESID 90 (K): CA 54.828 54.828 56.407 -1.579 RESID 90 (K): CB 34.013 34.013 31.747 2.265 RESID 90 (K): H 9.943 9.943 9.035 0.908 RESID 91 (C): N 126.115 126.115 123.200 2.915 RESID 91 (C): HA 4.753 4.753 4.606 0.147 RESID 91 (C): CA 58.175 58.175 57.276 0.899 RESID 91 (C): CB 28.809 28.809 29.839 -1.030 RESID 91 (C): H 9.689 9.689 8.359 1.330 RESID 92 (A): HA 4.431 4.431 4.298 0.133 RESID 92 (A): CA 54.710 54.710 54.485 0.225 RESID 92 (A): CB 17.863 17.863 18.459 -0.596 RESID 93 (R): N 117.248 117.248 118.012 -0.764 RESID 93 (R): HA 5.012 5.012 4.118 0.894 RESID 93 (R): CA 53.957 53.957 52.901 1.056 RESID 93 (R): CB 30.803 30.803 27.159 3.644 RESID 93 (R): H 7.964 7.964 7.752 0.212 RESID 94 (A): N 122.369 122.369 123.797 -1.428 RESID 94 (A): HA 3.523 3.523 3.977 -0.454 RESID 94 (A): CA 55.971 55.971 56.573 -0.602 RESID 94 (A): CB 18.096 18.096 18.841 -0.745 RESID 94 (A): H 7.310 7.310 8.238 -0.928 RESID 95 (E): N 116.205 116.205 117.891 -1.686 RESID 95 (E): HA 2.480 2.480 2.629 -0.149 RESID 95 (E): CA 58.696 58.696 58.968 -0.272 RESID 95 (E): CB 29.061 29.061 27.884 1.177 RESID 95 (E): H 8.376 8.376 8.525 -0.149 RESID 96 (E): N 119.188 119.188 120.118 -0.930 RESID 96 (E): HA 3.967 3.967 4.051 -0.084 RESID 96 (E): CA 58.900 58.900 58.575 0.325 RESID 96 (E): CB 30.030 30.030 29.051 0.979 RESID 96 (E): H 7.418 7.418 7.964 -0.546 RESID 97 (L): N 123.654 123.654 120.843 2.811 RESID 97 (L): HA 3.014 3.014 4.107 -1.093 RESID 97 (L): CA 58.719 58.719 58.481 0.238 RESID 97 (L): CB 41.013 41.013 41.851 -0.838 RESID 97 (L): H 7.847 7.847 8.591 -0.744 RESID 98 (F): N 118.746 118.746 119.415 -0.669 RESID 98 (F): HA 3.793 3.793 4.303 -0.510 RESID 98 (F): CA 61.696 61.696 61.433 0.263 RESID 98 (F): H 8.076 8.076 9.043 -0.967 RESID 99 (N): N 117.017 117.017 118.700 -1.683 RESID 99 (N): HA 4.220 4.220 4.151 0.069 RESID 99 (N): CA 55.466 55.466 55.864 -0.398 RESID 99 (N): CB 37.281 37.281 38.504 -1.223 RESID 99 (N): H 8.622 8.622 7.957 0.665 RESID 100 (M): N 121.914 121.914 120.360 1.554 RESID 100 (M): HA 4.061 4.061 4.022 0.039 RESID 100 (M): CA 58.699 58.699 59.249 -0.550 RESID 100 (M): CB 32.048 32.048 32.642 -0.593 RESID 100 (M): H 8.316 8.316 8.618 -0.302 RESID 101 (L): N 121.094 121.094 120.464 0.630 RESID 101 (L): HA 3.580 3.580 4.075 -0.495 RESID 101 (L): CA 57.426 57.426 58.056 -0.630 RESID 101 (L): CB 41.100 41.100 41.391 -0.291 RESID 101 (L): H 8.047 8.047 8.803 -0.756 RESID 102 (Q): N 116.417 116.417 117.822 -1.405 RESID 102 (Q): HA 3.914 3.914 4.070 -0.156 RESID 102 (Q): CA 58.446 58.446 58.926 -0.480 RESID 102 (Q): CB 28.687 28.687 28.205 0.482 RESID 102 (Q): H 8.195 8.195 8.458 -0.263 RESID 103 (E): N 119.096 119.096 120.203 -1.107 RESID 103 (E): HA 3.908 3.908 4.225 -0.317 RESID 103 (E): CA 58.917 58.917 59.186 -0.269 RESID 103 (E): CB 29.061 29.061 29.369 -0.308 RESID 103 (E): H 7.635 7.635 8.618 -0.983 RESID 104 (I): N 120.803 120.803 121.399 -0.596 RESID 104 (I): HA 3.601 3.601 3.647 -0.046 RESID 104 (I): CA 64.710 64.710 65.847 -1.137 RESID 104 (I): CB 38.050 38.050 37.895 0.155 RESID 104 (I): H 7.965 7.965 8.861 -0.896 RESID 105 (M): N 117.016 117.016 118.993 -1.977 RESID 105 (M): HA 4.020 4.020 4.111 -0.091 RESID 105 (M): CA 57.384 57.384 59.850 -2.466 RESID 105 (M): H 8.145 8.145 8.535 -0.390 RESID 106 (Q): N 116.150 116.150 117.963 -1.813 RESID 106 (Q): HA 4.203 4.203 3.991 0.212 RESID 106 (Q): CA 56.641 56.641 58.722 -2.081 RESID 106 (Q): CB 28.113 28.113 28.589 -0.476 RESID 106 (Q): H 7.930 7.930 8.508 -0.578 RESID 107 (N): N 117.360 117.360 114.329 3.031 RESID 107 (N): HA 4.720 4.720 4.688 0.032 RESID 107 (N): CA 53.497 53.497 54.972 -1.475 RESID 107 (N): CB 38.559 38.559 39.306 -0.748 RESID 107 (N): H 7.872 7.872 8.178 -0.306 RESID 108 (N): N 118.611 118.611 117.104 1.507 RESID 108 (N): HA 4.760 4.760 4.810 -0.050 RESID 108 (N): CA 52.700 52.700 54.596 -1.896 RESID 108 (N): CB 38.518 38.518 39.893 -1.375 RESID 108 (N): H 8.144 8.144 8.374 -0.230 RESID 109 (S): N 115.704 115.704 112.273 3.431 RESID 109 (S): HA 4.519 4.519 4.070 0.449 RESID 109 (S): CA 57.700 57.700 60.910 -3.210 RESID 109 (S): CB 63.150 63.150 62.925 0.225 RESID 109 (S): H 8.215 8.215 7.909 0.306 RESID 110 (I): N 121.954 121.954 120.931 1.023 RESID 110 (I): HA 4.212 4.212 3.730 0.482 RESID 110 (I): CA 60.886 60.886 62.332 -1.446 RESID 110 (I): CB 38.235 38.235 36.988 1.247 RESID 110 (I): H 8.061 8.061 7.966 0.095 RESID 111 (N): N 122.386 122.386 123.316 -0.930 RESID 111 (N): HA 4.782 4.782 5.002 -0.220 RESID 111 (N): CA 52.734 52.734 52.348 0.386 RESID 111 (N): CB 38.800 38.800 41.291 -2.491 RESID 111 (N): H 8.376 8.376 8.165 0.211 RESID 112 (V): N 120.830 120.830 123.196 -2.366 RESID 112 (V): HA 4.185 4.185 3.914 0.271 RESID 112 (V): CA 61.660 61.660 64.096 -2.436 RESID 112 (V): CB 32.330 32.330 32.092 0.238 RESID 112 (V): H 8.067 8.067 8.623 -0.556 RESID 113 (V): N 124.249 124.249 115.888 8.361 RESID 113 (V): HA 4.115 4.115 4.081 0.034 RESID 113 (V): CA 61.450 61.450 61.372 0.078 RESID 113 (V): CB 32.345 32.345 34.060 -1.716 RESID 113 (V): H 8.167 8.167 7.178 0.989 RESID 114 (E): N 125.288 125.288 119.983 5.305 RESID 114 (E): HA 4.309 4.309 4.108 0.201 RESID 114 (E): CA 55.690 55.690 57.125 -1.435 RESID 114 (E): CB 30.050 30.050 29.130 0.920 RESID 114 (E): H 8.405 8.405 8.347 0.058 RESID 115 (E): N 123.990 123.990 121.656 2.334 RESID 115 (E): HA 4.563 4.563 4.527 0.036 RESID 115 (E): CA 53.725 53.725 55.166 -1.441 RESID 115 (E): CB 29.435 29.435 29.953 -0.518 RESID 115 (E): H 8.392 8.392 8.295 0.097 RESID 116 (P): HA 4.430 4.430 4.359 0.071 RESID 116 (P): CA 62.670 62.670 62.751 -0.081 RESID 116 (P): CB 31.655 31.655 30.532 1.123 RESID 117 (V): N 121.339 121.339 117.026 4.313 RESID 117 (V): HA 4.076 4.076 3.719 0.357 RESID 117 (V): CA 61.990 61.990 62.072 -0.082 RESID 117 (V): CB 31.820 31.820 31.219 0.601 RESID 117 (V): H 8.266 8.266 8.124 0.142 RESID 118 (V): N 124.762 124.762 126.443 -1.681 RESID 118 (V): HA 4.116 4.116 4.022 0.094 RESID 118 (V): H 8.202 8.202 8.150 0.052 RESID 119 (E): N 125.304 125.304 123.980 1.324 RESID 119 (E): H 8.479 8.479 8.632 -0.153 RESID 120 (R): HA 4.395 4.395 4.305 0.090 RESID 120 (R): CA 55.350 55.350 56.498 -1.148 RESID 120 (R): CB 30.565 30.565 29.010 1.555 RESID 121 (N): N 120.465 120.465 122.125 -1.660 RESID 121 (N): HA 4.754 4.754 4.892 -0.138 RESID 121 (N): H 8.536 8.536 8.601 -0.065 N HA C CA CB H RESID 10 (M): 0.935 0.445 ----- -3.203 -0.631 0.161 RESID 11 (D): 6.952 0.142 ----- -0.099 -1.953 0.366 RESID 12 (T): -2.659 -0.015 ----- -0.639 1.960 -0.054 RESID 13 (V): -1.403 0.355 ----- -2.174 -0.380 -0.120 RESID 14 (P): ----- 0.008 ----- -1.820 -0.534 ----- RESID 15 (D): 5.570 -0.074 ----- -0.432 -0.581 0.023 RESID 16 (N): 2.992 -0.429 ----- -0.858 -1.048 -0.055 RESID 17 (H): 1.219 0.174 ----- -2.929 0.169 -0.211 RESID 18 (R): 4.005 0.091 ----- 0.939 -0.521 0.391 RESID 19 (N): -1.645 0.641 ----- -1.479 0.049 0.400 RESID 20 (K): -3.964 1.110 ----- -0.608 3.348 0.061 RESID 21 (F): -7.452 -0.054 ----- 1.455 1.174 1.214 RESID 22 (K): -1.873 0.323 ----- 0.625 0.237 0.292 RESID 23 (V): -0.625 1.186 ----- -0.994 2.537 0.594 RESID 24 (I): 1.556 0.331 ----- 0.286 2.457 0.579 RESID 25 (N): 0.540 -0.264 ----- 0.442 0.700 0.729 RESID 26 (V): -1.257 0.220 ----- -1.832 0.444 0.194 RESID 27 (D): -8.664 -0.779 ----- -2.224 ----- -0.704 RESID 28 (D): -12.163 -0.130 ----- 0.215 -0.890 -1.008 RESID 29 (D): -1.322 0.084 ----- -0.345 0.543 -0.187 RESID 30 (G): -0.317 ----- ----- -0.870 ----- -0.046 RESID 31 (N): 1.300 -0.278 ----- 1.131 -1.636 0.493 RESID 32 (E): -5.968 -0.190 ----- -0.053 ----- -0.375 RESID 33 (L): 3.019 0.137 ----- -1.173 -0.901 0.540 RESID 34 (G): 3.703 ----- ----- 0.623 ----- 0.348 RESID 35 (S): 0.002 0.938 ----- -0.637 1.579 0.435 RESID 36 (G): -0.944 ----- ----- 2.222 ----- 1.392 RESID 37 (I): 2.613 0.575 ----- -1.308 -0.937 0.175 RESID 38 (M): 5.988 0.938 ----- -0.643 1.988 0.620 RESID 39 (E): 1.542 0.981 ----- -2.082 4.909 1.027 RESID 40 (L): -3.058 0.677 ----- -0.155 0.866 -0.234 RESID 41 (T): 2.066 0.338 ----- -0.092 -2.419 0.912 RESID 42 (D): -0.975 0.513 ----- -0.994 -0.435 -0.096 RESID 43 (T): -3.216 0.896 ----- -0.106 0.349 0.324 RESID 44 (E): -2.787 -0.817 ----- -0.794 0.575 -0.236 RESID 45 (L): -5.329 0.216 ----- -0.931 1.711 -0.961 RESID 46 (I): -2.306 0.260 ----- 1.532 4.301 0.105 RESID 47 (L): -3.809 0.352 ----- -1.638 2.811 1.012 RESID 48 (Y): 0.755 0.328 ----- -0.112 1.837 0.902 RESID 49 (T): -2.819 0.380 ----- -0.711 0.817 0.725 RESID 50 (R): 0.475 -0.055 ----- -1.119 -0.133 -0.135 RESID 51 (K): -0.162 -0.325 ----- 0.520 -1.617 0.388 RESID 52 (R): -4.902 0.168 ----- -1.325 0.922 -0.015 RESID 53 (D): 4.654 0.405 ----- -1.131 -0.311 0.278 RESID 54 (S): 1.230 0.632 ----- -2.407 2.778 0.168 RESID 55 (V): -2.239 0.071 ----- -2.618 1.048 -0.521 RESID 56 (K): 2.764 0.250 ----- -0.136 0.547 -0.748 RESID 57 (W): 1.798 -0.204 ----- 1.424 -0.279 0.680 RESID 58 (H): -1.039 -0.623 ----- -0.124 -1.084 0.204 RESID 59 (Y): 1.122 0.164 ----- 0.032 -1.624 -0.826 RESID 60 (L): -4.566 -0.095 ----- 0.018 0.406 1.195 RESID 61 (C): -2.507 0.640 ----- -1.033 -2.129 0.616 RESID 62 (L): -1.459 0.460 ----- -1.518 0.930 0.270 RESID 63 (R): 1.198 ----- ----- ----- ----- 0.409 RESID 64 (R): -6.118 0.814 ----- -1.641 3.032 -0.161 RESID 65 (Y): -4.722 0.417 ----- 0.889 -1.331 -0.089 RESID 66 (G): -3.758 ----- ----- 2.296 ----- 0.319 RESID 67 (Y): -2.851 0.041 ----- -1.521 2.084 0.056 RESID 68 (D): -9.028 -0.260 ----- 1.838 3.803 -0.329 RESID 69 (S): -3.355 -0.115 ----- ----- -3.009 0.317 RESID 70 (N): 9.368 0.609 ----- -2.386 0.286 -0.306 RESID 71 (L): 0.596 0.781 ----- -0.525 2.267 1.168 RESID 72 (F): -6.484 0.088 ----- -0.227 1.263 -0.270 RESID 73 (S): 1.637 1.027 ----- -0.110 0.706 0.419 RESID 74 (F): 0.955 -0.074 ----- -0.333 0.640 0.356 RESID 75 (E): ----- 0.910 ----- -2.947 1.093 ----- RESID 76 (S): 0.777 0.132 ----- -0.203 3.827 0.858 RESID 77 (G): -5.425 ----- ----- 0.403 ----- -0.074 RESID 78 (R): -4.479 -0.562 ----- ----- ----- 2.051 RESID 79 (R): 2.571 -0.232 ----- -0.250 -5.553 1.145 RESID 80 (C): -4.036 0.404 ----- -2.106 -1.683 -0.398 RESID 81 (Q): 1.065 0.036 ----- 0.721 -0.415 0.267 RESID 82 (T): -4.953 -0.200 ----- 1.201 1.374 0.511 RESID 83 (G): 2.589 ----- ----- -0.691 ----- -0.066 RESID 84 (Q): -3.986 ----- ----- ----- ----- 0.365 RESID 85 (G): 2.505 ----- ----- ----- ----- 0.238 RESID 86 (I): -3.856 -0.018 ----- -1.326 2.949 -0.391 RESID 87 (F): -5.899 0.100 ----- 0.410 0.603 -0.489 RESID 88 (A): -4.161 1.255 ----- 0.555 1.279 1.084 RESID 89 (F): -0.642 0.543 ----- -0.083 0.713 0.427 RESID 90 (K): -2.120 0.975 ----- -1.579 2.265 0.908 RESID 91 (C): 2.915 0.147 ----- 0.899 -1.030 1.330 RESID 92 (A): ----- 0.133 ----- 0.225 -0.596 ----- RESID 93 (R): -0.764 0.894 ----- 1.056 3.644 0.212 RESID 94 (A): -1.428 -0.454 ----- -0.602 -0.745 -0.928 RESID 95 (E): -1.686 -0.149 ----- -0.272 1.177 -0.149 RESID 96 (E): -0.930 -0.084 ----- 0.325 0.979 -0.546 RESID 97 (L): 2.811 -1.093 ----- 0.238 -0.838 -0.744 RESID 98 (F): -0.669 -0.510 ----- 0.263 ----- -0.967 RESID 99 (N): -1.683 0.069 ----- -0.398 -1.223 0.665 RESID 100 (M): 1.554 0.039 ----- -0.550 -0.593 -0.302 RESID 101 (L): 0.630 -0.495 ----- -0.630 -0.291 -0.756 RESID 102 (Q): -1.405 -0.156 ----- -0.480 0.482 -0.263 RESID 103 (E): -1.107 -0.317 ----- -0.269 -0.308 -0.983 RESID 104 (I): -0.596 -0.046 ----- -1.137 0.155 -0.896 RESID 105 (M): -1.977 -0.091 ----- -2.466 ----- -0.390 RESID 106 (Q): -1.813 0.212 ----- -2.081 -0.476 -0.578 RESID 107 (N): 3.031 0.032 ----- -1.475 -0.748 -0.306 RESID 108 (N): 1.507 -0.050 ----- -1.896 -1.375 -0.230 RESID 109 (S): 3.431 0.449 ----- -3.210 0.225 0.306 RESID 110 (I): 1.023 0.482 ----- -1.446 1.247 0.095 RESID 111 (N): -0.930 -0.220 ----- 0.386 -2.491 0.211 RESID 112 (V): -2.366 0.271 ----- -2.436 0.238 -0.556 RESID 113 (V): 8.361 0.034 ----- 0.078 -1.716 0.989 RESID 114 (E): 5.305 0.201 ----- -1.435 0.920 0.058 RESID 115 (E): 2.334 0.036 ----- -1.441 -0.518 0.097 RESID 116 (P): ----- 0.071 ----- -0.081 1.123 ----- RESID 117 (V): 4.313 0.357 ----- -0.082 0.601 0.142 RESID 118 (V): -1.681 0.094 ----- ----- ----- 0.052 RESID 119 (E): 1.324 ----- ----- ----- ----- -0.153 RESID 120 (R): ----- 0.090 ----- -1.148 1.555 ----- RESID 121 (N): -1.660 -0.138 ----- ----- ----- -0.065 DATA CS_STAT_INFO N RMS: 3.646 ppm Count: 107 Average Difference: 0.649 +/- 3.605 ppm DATA CS_STAT_INFO HA RMS: 0.496 ppm Count: 117 Average Difference: -0.150 +/- 0.475 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 105 Average Difference: 0.567 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.743 ppm Count: 96 Average Difference: -0.373 +/- 1.711 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 107 Average Difference: -0.140 +/- 0.592 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.888 -0.269 RESID 9 (H): CA 56.148 56.148 56.579 -0.431 RESID 9 (H): CB 29.609 29.609 27.411 2.198 RESID 10 (M): N 120.964 120.964 119.113 1.851 RESID 10 (M): HA 4.395 4.395 4.362 0.033 RESID 10 (M): CA 55.153 55.153 57.208 -2.055 RESID 10 (M): CB 32.293 32.293 33.737 -1.444 RESID 10 (M): H 8.274 8.274 7.912 0.362 RESID 11 (D): N 120.989 120.989 117.453 3.536 RESID 11 (D): HA 4.746 4.746 4.636 0.110 RESID 11 (D): CA 54.200 54.200 54.366 -0.166 RESID 11 (D): CB 40.200 40.200 41.931 -1.731 RESID 11 (D): H 8.281 8.281 8.027 0.254 RESID 12 (T): N 113.244 113.244 114.599 -1.355 RESID 12 (T): HA 4.312 4.312 4.236 0.076 RESID 12 (T): CA 61.218 61.218 62.681 -1.463 RESID 12 (T): CB 69.316 69.316 68.934 0.382 RESID 12 (T): H 7.979 7.979 7.539 0.440 RESID 13 (V): N 123.579 123.579 119.704 3.875 RESID 13 (V): HA 4.404 4.404 4.610 -0.206 RESID 13 (V): CA 59.234 59.234 57.170 2.064 RESID 13 (V): CB 32.299 32.299 31.473 0.826 RESID 13 (V): H 8.021 8.021 7.820 0.201 RESID 14 (P): HA 4.427 4.427 4.257 0.170 RESID 14 (P): CA 62.900 62.900 65.618 -2.718 RESID 14 (P): CB 31.790 31.790 32.222 -0.432 RESID 15 (D): N 120.556 120.556 109.646 10.910 RESID 15 (D): HA 4.452 4.452 4.556 -0.104 RESID 15 (D): CA 54.421 54.421 54.103 0.318 RESID 15 (D): CB 40.558 40.558 42.175 -1.617 RESID 15 (D): H 8.471 8.471 8.658 -0.187 RESID 16 (N): N 116.991 116.991 115.597 1.394 RESID 16 (N): HA 4.604 4.604 4.637 -0.033 RESID 16 (N): CA 52.282 52.282 52.161 0.121 RESID 16 (N): CB 37.731 37.731 39.978 -2.247 RESID 16 (N): H 8.111 8.111 7.632 0.479 RESID 17 (H): N 119.335 119.335 116.535 2.800 RESID 17 (H): HA 4.412 4.412 4.172 0.240 RESID 17 (H): CA 56.436 56.436 59.149 -2.713 RESID 17 (H): CB 30.009 30.009 27.758 2.251 RESID 17 (H): H 8.014 8.014 8.297 -0.283 RESID 18 (R): N 122.269 122.269 122.051 0.218 RESID 18 (R): HA 3.983 3.983 4.309 -0.326 RESID 18 (R): CA 57.419 57.419 57.038 0.381 RESID 18 (R): CB 29.781 29.781 31.872 -2.091 RESID 18 (R): H 8.209 8.209 8.195 0.014 RESID 19 (N): N 114.495 114.495 115.906 -1.411 RESID 19 (N): HA 4.715 4.715 4.207 0.508 RESID 19 (N): CA 52.723 52.723 54.729 -2.006 RESID 19 (N): CB 38.034 38.034 38.978 -0.944 RESID 19 (N): H 8.565 8.565 7.545 1.020 RESID 20 (K): N 117.932 117.932 121.221 -3.289 RESID 20 (K): HA 5.257 5.257 4.146 1.111 RESID 20 (K): CA 54.736 54.736 55.774 -1.038 RESID 20 (K): CB 35.015 35.015 31.384 3.631 RESID 20 (K): H 7.040 7.040 7.639 -0.599 RESID 21 (F): N 120.620 120.620 128.006 -7.386 RESID 21 (F): HA 4.509 4.509 4.598 -0.089 RESID 21 (F): CA 55.921 55.921 54.598 1.323 RESID 21 (F): CB 42.198 42.198 41.519 0.679 RESID 21 (F): H 9.389 9.389 8.274 1.115 RESID 22 (K): N 125.637 125.637 127.458 -1.821 RESID 22 (K): HA 4.737 4.737 4.451 0.286 RESID 22 (K): CA 56.972 56.972 56.109 0.863 RESID 22 (K): CB 31.306 31.306 31.109 0.197 RESID 22 (K): H 9.258 9.258 9.002 0.256 RESID 23 (V): N 118.282 118.282 118.618 -0.336 RESID 23 (V): HA 5.627 5.627 4.456 1.171 RESID 23 (V): CA 58.385 58.385 59.389 -1.004 RESID 23 (V): CB 36.516 36.516 33.964 2.552 RESID 23 (V): H 8.672 8.672 7.999 0.673 RESID 24 (I): N 120.397 120.397 119.234 1.163 RESID 24 (I): HA 4.813 4.813 4.458 0.355 RESID 24 (I): CA 60.161 60.161 60.033 0.128 RESID 24 (I): CB 42.068 42.068 40.861 1.206 RESID 24 (I): H 8.824 8.824 8.155 0.669 RESID 25 (N): N 127.655 127.655 127.140 0.515 RESID 25 (N): HA 4.501 4.501 4.831 -0.330 RESID 25 (N): CA 54.201 54.201 53.302 0.899 RESID 25 (N): CB 39.520 39.520 38.648 0.872 RESID 25 (N): H 9.232 9.232 8.441 0.791 RESID 26 (V): N 116.322 116.322 119.455 -3.133 RESID 26 (V): HA 5.542 5.542 5.296 0.246 RESID 26 (V): CA 57.772 57.772 59.534 -1.762 RESID 26 (V): CB 35.270 35.270 34.562 0.708 RESID 26 (V): H 7.680 7.680 7.474 0.206 RESID 27 (D): N 117.000 117.000 126.178 -9.178 RESID 27 (D): HA 4.093 4.093 4.932 -0.839 RESID 27 (D): CA 50.962 50.962 53.800 -2.838 RESID 27 (D): H 7.500 7.500 7.988 -0.488 RESID 28 (D): N 112.540 112.540 123.451 -10.911 RESID 28 (D): HA 4.171 4.171 4.290 -0.119 RESID 28 (D): CA 56.298 56.298 56.136 0.162 RESID 28 (D): CB 40.084 40.084 40.830 -0.746 RESID 28 (D): H 7.922 7.922 8.976 -1.054 RESID 29 (D): N 115.319 115.319 116.789 -1.470 RESID 29 (D): HA 4.745 4.745 4.696 0.049 RESID 29 (D): CA 53.451 53.451 53.830 -0.379 RESID 29 (D): CB 42.004 42.004 41.597 0.407 RESID 29 (D): H 7.809 7.809 8.031 -0.222 RESID 30 (G): N 108.887 108.887 108.766 0.121 RESID 30 (G): CA 44.489 44.489 45.362 -0.873 RESID 30 (G): H 8.196 8.196 8.301 -0.105 RESID 31 (N): N 119.906 119.906 118.373 1.533 RESID 31 (N): HA 4.483 4.483 4.788 -0.305 RESID 31 (N): CA 53.201 53.201 51.762 1.439 RESID 31 (N): CB 37.611 37.611 39.547 -1.935 RESID 31 (N): H 8.643 8.643 7.984 0.659 RESID 32 (E): N 119.114 119.114 126.014 -6.900 RESID 32 (E): HA 3.899 3.899 4.272 -0.373 RESID 32 (E): CA 57.461 57.461 57.408 0.053 RESID 32 (E): H 8.525 8.525 8.959 -0.434 RESID 33 (L): N 126.117 126.117 124.281 1.836 RESID 33 (L): HA 4.609 4.609 4.420 0.189 RESID 33 (L): CA 52.925 52.925 53.608 -0.683 RESID 33 (L): CB 40.756 40.756 40.442 0.314 RESID 33 (L): H 8.817 8.817 8.091 0.726 RESID 34 (G): N 108.970 108.970 107.913 1.057 RESID 34 (G): CA 44.989 44.989 44.390 0.599 RESID 34 (G): H 8.228 8.228 7.373 0.855 RESID 35 (S): N 118.388 118.388 116.930 1.458 RESID 35 (S): HA 5.465 5.465 4.538 0.927 RESID 35 (S): CA 57.205 57.205 59.096 -1.891 RESID 35 (S): CB 65.393 65.393 63.465 1.927 RESID 35 (S): H 8.776 8.776 8.363 0.413 RESID 36 (G): N 109.081 109.081 110.338 -1.257 RESID 36 (G): CA 45.485 45.485 43.489 1.996 RESID 36 (G): H 9.013 9.013 7.714 1.299 RESID 37 (I): N 121.560 121.560 119.004 2.556 RESID 37 (I): HA 5.104 5.104 4.675 0.429 RESID 37 (I): CA 58.122 58.122 59.429 -1.307 RESID 37 (I): CB 40.465 40.465 41.552 -1.087 RESID 37 (I): H 8.779 8.779 8.650 0.129 RESID 38 (M): N 128.553 128.553 122.728 5.825 RESID 38 (M): HA 5.735 5.735 4.841 0.894 RESID 38 (M): CA 53.008 53.008 53.640 -0.632 RESID 38 (M): CB 36.446 36.446 34.420 2.026 RESID 38 (M): H 9.827 9.827 9.370 0.457 RESID 39 (E): N 129.378 129.378 128.019 1.359 RESID 39 (E): HA 5.500 5.500 4.548 0.952 RESID 39 (E): CA 53.455 53.455 55.663 -2.208 RESID 39 (E): CB 34.536 34.536 29.779 4.756 RESID 39 (E): H 10.160 10.160 9.252 0.908 RESID 40 (L): N 127.174 127.174 130.044 -2.870 RESID 40 (L): HA 5.078 5.078 4.393 0.685 RESID 40 (L): CA 54.440 54.440 54.985 -0.545 RESID 40 (L): CB 42.013 42.013 41.506 0.507 RESID 40 (L): H 8.334 8.334 8.390 -0.056 RESID 41 (T): N 115.971 115.971 115.881 0.090 RESID 41 (T): HA 5.012 5.012 4.704 0.308 RESID 41 (T): CA 59.113 59.113 59.422 -0.309 RESID 41 (T): CB 69.295 69.295 71.050 -1.755 RESID 41 (T): H 8.682 8.682 7.898 0.784 RESID 42 (D): N 117.467 117.467 118.364 -0.897 RESID 42 (D): HA 4.615 4.615 4.206 0.409 RESID 42 (D): CA 56.692 56.692 58.070 -1.378 RESID 42 (D): CB 39.791 39.791 40.621 -0.830 RESID 42 (D): H 8.794 8.794 8.649 0.145 RESID 43 (T): N 104.010 104.010 105.573 -1.563 RESID 43 (T): HA 4.412 4.412 3.513 0.899 RESID 43 (T): CA 61.601 61.601 61.406 0.195 RESID 43 (T): CB 71.362 71.362 70.635 0.727 RESID 43 (T): H 7.763 7.763 7.455 0.308 RESID 44 (E): N 118.980 118.980 121.835 -2.855 RESID 44 (E): HA 4.170 4.170 5.019 -0.849 RESID 44 (E): CA 53.940 53.940 54.907 -0.967 RESID 44 (E): CB 33.487 33.487 33.170 0.317 RESID 44 (E): H 7.263 7.263 7.578 -0.315 RESID 45 (L): N 122.138 122.138 127.923 -5.785 RESID 45 (L): HA 4.972 4.972 4.722 0.250 RESID 45 (L): CA 53.721 53.721 54.758 -1.037 RESID 45 (L): CB 44.238 44.238 42.531 1.707 RESID 45 (L): H 8.314 8.314 9.389 -1.075 RESID 46 (I): N 124.244 124.244 126.454 -2.210 RESID 46 (I): HA 4.724 4.724 4.495 0.229 RESID 46 (I): CA 60.310 60.310 58.770 1.540 RESID 46 (I): CB 40.490 40.490 36.350 4.140 RESID 46 (I): H 9.154 9.154 9.110 0.044 RESID 47 (L): N 127.510 127.510 131.446 -3.936 RESID 47 (L): HA 5.266 5.266 4.937 0.329 RESID 47 (L): CA 52.706 52.706 54.176 -1.470 RESID 47 (L): CB 45.736 45.736 42.818 2.918 RESID 47 (L): H 9.378 9.378 8.608 0.770 RESID 48 (Y): N 128.014 128.014 127.479 0.535 RESID 48 (Y): HA 5.034 5.034 4.705 0.329 RESID 48 (Y): CA 56.437 56.437 56.699 -0.262 RESID 48 (Y): CB 38.791 38.791 36.872 1.919 RESID 48 (Y): H 9.724 9.724 8.838 0.886 RESID 49 (T): N 115.097 115.097 117.491 -2.394 RESID 49 (T): HA 4.813 4.813 4.445 0.368 RESID 49 (T): CA 60.349 60.349 61.248 -0.899 RESID 49 (T): CB 70.967 70.967 70.168 0.798 RESID 49 (T): H 8.659 8.659 7.851 0.808 RESID 50 (R): N 120.411 120.411 119.897 0.514 RESID 50 (R): HA 4.199 4.199 4.277 -0.078 RESID 50 (R): CA 57.447 57.447 58.477 -1.030 RESID 50 (R): CB 29.774 29.774 30.240 -0.466 RESID 50 (R): H 8.649 8.649 8.759 -0.110 RESID 51 (K): N 117.579 117.579 118.147 -0.568 RESID 51 (K): HA 4.163 4.163 4.505 -0.342 RESID 51 (K): CA 56.678 56.678 55.891 0.787 RESID 51 (K): CB 31.357 31.357 33.243 -1.886 RESID 51 (K): H 8.406 8.406 8.022 0.384 RESID 52 (R): N 116.662 116.662 121.497 -4.835 RESID 52 (R): HA 4.442 4.442 4.347 0.095 RESID 52 (R): CA 55.305 55.305 56.351 -1.046 RESID 52 (R): CB 30.750 30.750 30.182 0.568 RESID 52 (R): H 7.973 7.973 7.917 0.056 RESID 53 (D): N 119.760 119.760 116.548 3.212 RESID 53 (D): HA 4.760 4.760 4.394 0.366 RESID 53 (D): CA 53.891 53.891 54.922 -1.031 RESID 53 (D): CB 41.007 41.007 41.313 -0.306 RESID 53 (D): H 8.066 8.066 7.884 0.182 RESID 54 (S): N 116.756 116.756 116.387 0.369 RESID 54 (S): HA 4.891 4.891 4.225 0.666 RESID 54 (S): CA 57.072 57.072 59.325 -2.253 RESID 54 (S): CB 64.473 64.473 61.816 2.657 RESID 54 (S): H 8.477 8.477 8.296 0.181 RESID 55 (V): N 122.716 122.716 124.577 -1.861 RESID 55 (V): HA 3.948 3.948 3.892 0.056 RESID 55 (V): CA 60.456 60.456 62.922 -2.466 RESID 55 (V): CB 33.538 33.538 33.075 0.463 RESID 55 (V): H 8.334 8.334 8.925 -0.591 RESID 56 (K): N 121.568 121.568 120.997 0.571 RESID 56 (K): HA 5.271 5.271 4.951 0.320 RESID 56 (K): CA 53.691 53.691 54.563 -0.872 RESID 56 (K): CB 35.803 35.803 35.148 0.655 RESID 56 (K): H 7.501 7.501 7.919 -0.418 RESID 57 (W): N 123.638 123.638 122.746 0.892 RESID 57 (W): HA 4.665 4.665 4.814 -0.149 RESID 57 (W): CA 57.762 57.762 56.443 1.319 RESID 57 (W): CB 31.550 31.550 31.142 0.408 RESID 57 (W): H 9.453 9.453 8.734 0.719 RESID 58 (H): N 125.312 125.312 125.989 -0.677 RESID 58 (H): HA 4.539 4.539 5.142 -0.603 RESID 58 (H): CA 57.184 57.184 57.344 -0.160 RESID 58 (H): CB 30.325 30.325 31.592 -1.267 RESID 58 (H): H 9.024 9.024 8.764 0.260 RESID 59 (Y): N 126.691 126.691 124.202 2.489 RESID 59 (Y): HA 4.352 4.352 4.224 0.128 RESID 59 (Y): CA 59.699 59.699 60.006 -0.307 RESID 59 (Y): CB 36.527 36.527 38.248 -1.721 RESID 59 (Y): H 8.079 8.079 8.547 -0.468 RESID 60 (L): N 114.859 114.859 117.682 -2.823 RESID 60 (L): HA 4.237 4.237 4.319 -0.082 RESID 60 (L): CA 56.099 56.099 55.582 0.517 RESID 60 (L): CB 40.554 40.554 40.785 -0.231 RESID 60 (L): H 9.307 9.307 7.861 1.446 RESID 61 (C): N 114.415 114.415 115.904 -1.489 RESID 61 (C): HA 5.246 5.246 4.597 0.649 RESID 61 (C): CA 57.433 57.433 58.159 -0.726 RESID 61 (C): CB 28.066 28.066 30.724 -2.658 RESID 61 (C): H 8.421 8.421 7.572 0.849 RESID 62 (L): N 122.413 122.413 123.977 -1.564 RESID 62 (L): HA 4.747 4.747 4.261 0.486 RESID 62 (L): CA 54.438 54.438 55.885 -1.447 RESID 62 (L): CB 41.039 41.039 39.894 1.145 RESID 62 (L): H 7.702 7.702 7.498 0.204 RESID 63 (R): N 122.839 122.839 122.636 0.203 RESID 63 (R): H 9.301 9.301 8.988 0.313 RESID 64 (R): N 111.512 111.512 114.528 -3.016 RESID 64 (R): HA 5.486 5.486 4.705 0.781 RESID 64 (R): CA 53.645 53.645 54.864 -1.219 RESID 64 (R): CB 35.005 35.005 33.341 1.664 RESID 64 (R): H 7.457 7.457 7.711 -0.254 RESID 65 (Y): N 115.127 115.127 114.344 0.783 RESID 65 (Y): HA 5.540 5.540 5.171 0.369 RESID 65 (Y): CA 56.189 56.189 57.203 -1.014 RESID 65 (Y): CB 39.514 39.514 40.086 -0.571 RESID 65 (Y): H 8.340 8.340 8.454 -0.114 RESID 66 (G): N 104.938 104.938 108.772 -3.834 RESID 66 (G): CA 45.900 45.900 43.602 2.297 RESID 66 (G): H 8.950 8.950 8.619 0.331 RESID 67 (Y): N 117.143 117.143 119.745 -2.602 RESID 67 (Y): HA 5.562 5.562 5.528 0.034 RESID 67 (Y): CA 55.485 55.485 56.870 -1.385 RESID 67 (Y): CB 43.347 43.347 41.598 1.749 RESID 67 (Y): H 8.022 8.022 7.911 0.111 RESID 68 (D): N 119.290 119.290 128.683 -9.393 RESID 68 (D): HA 3.830 3.830 3.962 -0.132 RESID 68 (D): CA 55.442 55.442 53.881 1.561 RESID 68 (D): CB 46.016 46.016 42.036 3.980 RESID 68 (D): H 8.656 8.656 8.898 -0.242 RESID 69 (S): N 119.561 119.561 123.048 -3.487 RESID 69 (S): HA 4.040 4.040 4.152 -0.112 RESID 69 (S): CB 59.170 59.170 61.932 -2.762 RESID 69 (S): H 8.957 8.957 8.584 0.373 RESID 70 (N): N 119.438 119.438 112.240 7.198 RESID 70 (N): HA 5.132 5.132 4.532 0.600 RESID 70 (N): CA 51.988 51.988 54.525 -2.537 RESID 70 (N): CB 37.278 37.278 37.040 0.238 RESID 70 (N): H 8.502 8.502 8.777 -0.275 RESID 71 (L): N 120.481 120.481 119.677 0.804 RESID 71 (L): HA 5.565 5.565 4.780 0.785 RESID 71 (L): CA 53.451 53.451 53.949 -0.498 RESID 71 (L): CB 45.736 45.736 43.447 2.289 RESID 71 (L): H 8.807 8.807 7.453 1.354 RESID 72 (F): N 120.815 120.815 127.245 -6.430 RESID 72 (F): HA 5.527 5.527 5.424 0.103 RESID 72 (F): CA 55.184 55.184 55.414 -0.230 RESID 72 (F): CB 43.863 43.863 42.573 1.290 RESID 72 (F): H 9.439 9.439 9.723 -0.284 RESID 73 (S): N 120.270 120.270 118.826 1.444 RESID 73 (S): HA 5.387 5.387 4.427 0.960 RESID 73 (S): CA 54.994 54.994 55.138 -0.144 RESID 73 (S): CB 66.409 66.409 65.671 0.738 RESID 73 (S): H 8.597 8.597 8.085 0.512 RESID 74 (F): N 117.157 117.157 115.837 1.320 RESID 74 (F): HA 5.261 5.261 5.196 0.065 RESID 74 (F): CA 55.699 55.699 56.049 -0.350 RESID 74 (F): CB 41.903 41.903 41.184 0.719 RESID 74 (F): H 8.050 8.050 7.984 0.066 RESID 75 (E): HA 5.736 5.736 4.920 0.816 RESID 75 (E): CA 51.709 51.709 54.730 -3.021 RESID 75 (E): CB 31.820 31.820 31.410 0.410 RESID 76 (S): N 123.656 123.656 123.668 -0.012 RESID 76 (S): HA 5.243 5.243 5.281 -0.038 RESID 76 (S): CA 56.906 56.906 56.779 0.127 RESID 76 (S): CB 67.886 67.886 64.115 3.771 RESID 76 (S): H 9.930 9.930 8.571 1.359 RESID 77 (G): N 105.906 105.906 114.192 -8.286 RESID 77 (G): CA 45.000 45.000 46.081 -1.081 RESID 77 (G): H 8.939 8.939 9.024 -0.085 RESID 78 (R): N 114.676 114.676 119.933 -5.257 RESID 78 (R): HA 4.017 4.017 4.668 -0.651 RESID 78 (R): H 9.680 9.680 7.753 1.927 RESID 79 (R): N 121.801 121.801 120.230 1.571 RESID 79 (R): HA 4.573 4.573 4.163 0.410 RESID 79 (R): CA 54.928 54.928 56.708 -1.780 RESID 79 (R): CB 27.070 27.070 30.069 -2.999 RESID 79 (R): H 9.389 9.389 8.581 0.808 RESID 80 (C): N 113.901 113.901 120.277 -6.376 RESID 80 (C): HA 4.888 4.888 4.593 0.295 RESID 80 (C): CA 55.965 55.965 57.277 -1.312 RESID 80 (C): CB 29.598 29.598 31.242 -1.644 RESID 80 (C): H 7.994 7.994 8.103 -0.109 RESID 81 (Q): N 122.839 122.839 120.811 2.028 RESID 81 (Q): HA 4.096 4.096 4.002 0.094 RESID 81 (Q): CA 58.939 58.939 58.598 0.341 RESID 81 (Q): CB 28.340 28.340 29.037 -0.697 RESID 81 (Q): H 8.950 8.950 8.685 0.265 RESID 82 (T): N 107.297 107.297 110.543 -3.246 RESID 82 (T): HA 4.207 4.207 4.360 -0.153 RESID 82 (T): CA 63.147 63.147 61.834 1.313 RESID 82 (T): CB 70.591 70.591 68.951 1.640 RESID 82 (T): H 8.345 8.345 8.097 0.248 RESID 83 (G): N 112.681 112.681 109.928 2.753 RESID 83 (G): CA 43.994 43.994 44.365 -0.371 RESID 83 (G): H 7.820 7.820 7.889 -0.069 RESID 84 (Q): N 119.972 119.972 122.310 -2.338 RESID 84 (Q): H 8.622 8.622 8.733 -0.111 RESID 85 (G): N 111.040 111.040 106.788 4.252 RESID 85 (G): H 8.056 8.056 7.727 0.329 RESID 86 (I): N 121.645 121.645 123.648 -2.003 RESID 86 (I): HA 4.286 4.286 4.326 -0.040 RESID 86 (I): CA 60.162 60.162 62.501 -2.339 RESID 86 (I): CB 38.542 38.542 37.358 1.184 RESID 86 (I): H 8.021 8.021 8.269 -0.248 RESID 87 (F): N 123.890 123.890 129.550 -5.660 RESID 87 (F): HA 4.626 4.626 4.598 0.028 RESID 87 (F): CA 54.944 54.944 54.999 -0.055 RESID 87 (F): CB 42.003 42.003 42.178 -0.175 RESID 87 (F): H 8.476 8.476 9.055 -0.579 RESID 88 (A): N 124.824 124.824 128.647 -3.823 RESID 88 (A): HA 5.281 5.281 4.036 1.245 RESID 88 (A): CA 50.204 50.204 49.542 0.662 RESID 88 (A): CB 22.335 22.335 21.370 0.964 RESID 88 (A): H 9.149 9.149 8.010 1.139 RESID 89 (F): N 118.047 118.047 118.800 -0.753 RESID 89 (F): HA 5.445 5.445 4.982 0.463 RESID 89 (F): CA 55.705 55.705 55.836 -0.131 RESID 89 (F): CB 43.496 43.496 42.850 0.646 RESID 89 (F): H 9.423 9.423 8.973 0.450 RESID 90 (K): N 122.937 122.937 125.000 -2.063 RESID 90 (K): HA 5.505 5.505 4.545 0.960 RESID 90 (K): CA 54.828 54.828 56.168 -1.340 RESID 90 (K): CB 34.013 34.013 31.626 2.387 RESID 90 (K): H 9.943 9.943 9.028 0.915 RESID 91 (C): N 126.115 126.115 123.277 2.838 RESID 91 (C): HA 4.753 4.753 4.616 0.137 RESID 91 (C): CA 58.175 58.175 57.036 1.139 RESID 91 (C): CB 28.809 28.809 29.585 -0.776 RESID 91 (C): H 9.689 9.689 8.423 1.266 RESID 92 (A): HA 4.431 4.431 4.389 0.042 RESID 92 (A): CA 54.710 54.710 54.146 0.564 RESID 92 (A): CB 17.863 17.863 18.759 -0.896 RESID 93 (R): N 117.248 117.248 118.314 -1.066 RESID 93 (R): HA 5.012 5.012 4.228 0.784 RESID 93 (R): CA 53.957 53.957 54.157 -0.200 RESID 93 (R): CB 30.803 30.803 28.284 2.519 RESID 93 (R): H 7.964 7.964 7.421 0.543 RESID 94 (A): N 122.369 122.369 124.506 -2.137 RESID 94 (A): HA 3.523 3.523 3.996 -0.473 RESID 94 (A): CA 55.971 55.971 56.525 -0.554 RESID 94 (A): CB 18.096 18.096 18.856 -0.760 RESID 94 (A): H 7.310 7.310 8.306 -0.996 RESID 95 (E): N 116.205 116.205 117.836 -1.631 RESID 95 (E): HA 2.480 2.480 2.820 -0.340 RESID 95 (E): CA 58.696 58.696 59.251 -0.555 RESID 95 (E): CB 29.061 29.061 27.759 1.302 RESID 95 (E): H 8.376 8.376 8.577 -0.201 RESID 96 (E): N 119.188 119.188 120.022 -0.834 RESID 96 (E): HA 3.967 3.967 4.088 -0.121 RESID 96 (E): CA 58.900 58.900 58.377 0.523 RESID 96 (E): CB 30.030 30.030 28.959 1.071 RESID 96 (E): H 7.418 7.418 7.934 -0.516 RESID 97 (L): N 123.654 123.654 121.028 2.626 RESID 97 (L): HA 3.014 3.014 4.173 -1.159 RESID 97 (L): CA 58.719 58.719 58.511 0.208 RESID 97 (L): CB 41.013 41.013 41.881 -0.868 RESID 97 (L): H 7.847 7.847 8.571 -0.724 RESID 98 (F): N 118.746 118.746 119.528 -0.782 RESID 98 (F): HA 3.793 3.793 4.300 -0.507 RESID 98 (F): CA 61.696 61.696 61.440 0.256 RESID 98 (F): H 8.076 8.076 9.092 -1.016 RESID 99 (N): N 117.017 117.017 118.676 -1.659 RESID 99 (N): HA 4.220 4.220 4.189 0.031 RESID 99 (N): CA 55.466 55.466 55.938 -0.472 RESID 99 (N): CB 37.281 37.281 38.516 -1.235 RESID 99 (N): H 8.622 8.622 8.154 0.468 RESID 100 (M): N 121.914 121.914 120.437 1.477 RESID 100 (M): HA 4.061 4.061 3.994 0.067 RESID 100 (M): CA 58.699 58.699 59.530 -0.831 RESID 100 (M): CB 32.048 32.048 32.682 -0.634 RESID 100 (M): H 8.316 8.316 8.453 -0.137 RESID 101 (L): N 121.094 121.094 120.476 0.618 RESID 101 (L): HA 3.580 3.580 4.139 -0.559 RESID 101 (L): CA 57.426 57.426 58.062 -0.636 RESID 101 (L): CB 41.100 41.100 41.477 -0.377 RESID 101 (L): H 8.047 8.047 8.797 -0.750 RESID 102 (Q): N 116.417 116.417 117.907 -1.490 RESID 102 (Q): HA 3.914 3.914 4.086 -0.172 RESID 102 (Q): CA 58.446 58.446 58.955 -0.509 RESID 102 (Q): CB 28.687 28.687 28.174 0.513 RESID 102 (Q): H 8.195 8.195 8.530 -0.335 RESID 103 (E): N 119.096 119.096 120.207 -1.111 RESID 103 (E): HA 3.908 3.908 4.291 -0.383 RESID 103 (E): CA 58.917 58.917 59.105 -0.188 RESID 103 (E): CB 29.061 29.061 29.366 -0.305 RESID 103 (E): H 7.635 7.635 8.608 -0.973 RESID 104 (I): N 120.803 120.803 121.254 -0.451 RESID 104 (I): HA 3.601 3.601 3.631 -0.030 RESID 104 (I): CA 64.710 64.710 65.513 -0.803 RESID 104 (I): CB 38.050 38.050 37.869 0.181 RESID 104 (I): H 7.965 7.965 8.780 -0.815 RESID 105 (M): N 117.016 117.016 119.190 -2.174 RESID 105 (M): HA 4.020 4.020 4.105 -0.085 RESID 105 (M): CA 57.384 57.384 59.937 -2.553 RESID 105 (M): H 8.145 8.145 8.547 -0.402 RESID 106 (Q): N 116.150 116.150 117.749 -1.599 RESID 106 (Q): HA 4.203 4.203 4.005 0.198 RESID 106 (Q): CA 56.641 56.641 58.809 -2.168 RESID 106 (Q): CB 28.113 28.113 28.567 -0.454 RESID 106 (Q): H 7.930 7.930 8.623 -0.694 RESID 107 (N): N 117.360 117.360 113.805 3.555 RESID 107 (N): HA 4.720 4.720 4.785 -0.065 RESID 107 (N): CA 53.497 53.497 54.670 -1.173 RESID 107 (N): CB 38.559 38.559 39.488 -0.929 RESID 107 (N): H 7.872 7.872 8.230 -0.358 RESID 108 (N): N 118.611 118.611 116.938 1.673 RESID 108 (N): HA 4.760 4.760 4.800 -0.040 RESID 108 (N): CA 52.700 52.700 54.553 -1.853 RESID 108 (N): CB 38.518 38.518 40.680 -2.162 RESID 108 (N): H 8.144 8.144 8.403 -0.259 RESID 109 (S): N 115.704 115.704 112.546 3.158 RESID 109 (S): HA 4.519 4.519 4.076 0.443 RESID 109 (S): CA 57.700 57.700 60.993 -3.293 RESID 109 (S): CB 63.150 63.150 62.928 0.222 RESID 109 (S): H 8.215 8.215 8.019 0.196 RESID 110 (I): N 121.954 121.954 121.270 0.684 RESID 110 (I): HA 4.212 4.212 3.743 0.469 RESID 110 (I): CA 60.886 60.886 62.299 -1.413 RESID 110 (I): CB 38.235 38.235 36.964 1.271 RESID 110 (I): H 8.061 8.061 8.107 -0.046 RESID 111 (N): N 122.386 122.386 123.974 -1.588 RESID 111 (N): HA 4.782 4.782 4.998 -0.216 RESID 111 (N): CA 52.734 52.734 52.364 0.370 RESID 111 (N): CB 38.800 38.800 41.611 -2.811 RESID 111 (N): H 8.376 8.376 8.428 -0.052 RESID 112 (V): N 120.830 120.830 123.642 -2.812 RESID 112 (V): HA 4.185 4.185 4.316 -0.131 RESID 112 (V): CA 61.660 61.660 61.889 -0.229 RESID 112 (V): CB 32.330 32.330 30.015 2.315 RESID 112 (V): H 8.067 8.067 8.552 -0.485 RESID 113 (V): N 124.249 124.249 123.008 1.241 RESID 113 (V): HA 4.115 4.115 3.654 0.461 RESID 113 (V): CA 61.450 61.450 63.210 -1.760 RESID 113 (V): CB 32.345 32.345 32.656 -0.311 RESID 113 (V): H 8.167 8.167 7.700 0.467 RESID 114 (E): N 125.288 125.288 118.296 6.992 RESID 114 (E): HA 4.309 4.309 4.005 0.304 RESID 114 (E): CA 55.690 55.690 57.170 -1.480 RESID 114 (E): CB 30.050 30.050 28.988 1.062 RESID 114 (E): H 8.405 8.405 8.276 0.129 RESID 115 (E): N 123.990 123.990 122.652 1.338 RESID 115 (E): HA 4.563 4.563 4.313 0.250 RESID 115 (E): CA 53.725 53.725 55.255 -1.530 RESID 115 (E): CB 29.435 29.435 30.093 -0.658 RESID 115 (E): H 8.392 8.392 8.383 0.009 RESID 116 (P): HA 4.430 4.430 4.405 0.025 RESID 116 (P): CA 62.670 62.670 62.549 0.121 RESID 116 (P): CB 31.655 31.655 30.478 1.177 RESID 117 (V): N 121.339 121.339 116.651 4.688 RESID 117 (V): HA 4.076 4.076 3.691 0.385 RESID 117 (V): CA 61.990 61.990 62.502 -0.512 RESID 117 (V): CB 31.820 31.820 31.583 0.237 RESID 117 (V): H 8.266 8.266 8.130 0.136 RESID 118 (V): N 124.762 124.762 126.031 -1.269 RESID 118 (V): HA 4.116 4.116 3.899 0.217 RESID 118 (V): H 8.202 8.202 8.434 -0.232 RESID 119 (E): N 125.304 125.304 125.687 -0.383 RESID 119 (E): H 8.479 8.479 8.730 -0.251 RESID 120 (R): HA 4.395 4.395 4.335 0.060 RESID 120 (R): CA 55.350 55.350 55.067 0.283 RESID 120 (R): CB 30.565 30.565 29.394 1.171 RESID 121 (N): N 120.465 120.465 122.759 -2.294 RESID 121 (N): HA 4.754 4.754 4.784 -0.030 RESID 121 (N): H 8.536 8.536 8.259 0.277 N HA C CA CB H RESID 10 (M): 1.851 0.033 ----- -2.055 -1.444 0.362 RESID 11 (D): 3.536 0.110 ----- -0.166 -1.731 0.254 RESID 12 (T): -1.355 0.076 ----- -1.463 0.382 0.440 RESID 13 (V): 3.875 -0.206 ----- 2.064 0.826 0.201 RESID 14 (P): ----- 0.170 ----- -2.718 -0.432 ----- RESID 15 (D): 10.910 -0.104 ----- 0.318 -1.617 -0.187 RESID 16 (N): 1.394 -0.033 ----- 0.121 -2.247 0.479 RESID 17 (H): 2.800 0.240 ----- -2.713 2.251 -0.283 RESID 18 (R): 0.218 -0.326 ----- 0.381 -2.091 0.014 RESID 19 (N): -1.411 0.508 ----- -2.006 -0.944 1.020 RESID 20 (K): -3.289 1.111 ----- -1.038 3.631 -0.599 RESID 21 (F): -7.386 -0.089 ----- 1.323 0.679 1.115 RESID 22 (K): -1.821 0.286 ----- 0.863 0.197 0.256 RESID 23 (V): -0.336 1.171 ----- -1.004 2.552 0.673 RESID 24 (I): 1.163 0.355 ----- 0.128 1.206 0.669 RESID 25 (N): 0.515 -0.330 ----- 0.899 0.872 0.791 RESID 26 (V): -3.133 0.246 ----- -1.762 0.708 0.206 RESID 27 (D): -9.178 -0.839 ----- -2.838 ----- -0.488 RESID 28 (D): -10.911 -0.119 ----- 0.162 -0.746 -1.054 RESID 29 (D): -1.470 0.049 ----- -0.379 0.407 -0.222 RESID 30 (G): 0.121 ----- ----- -0.873 ----- -0.105 RESID 31 (N): 1.533 -0.305 ----- 1.439 -1.935 0.659 RESID 32 (E): -6.900 -0.373 ----- 0.053 ----- -0.434 RESID 33 (L): 1.836 0.189 ----- -0.683 0.314 0.726 RESID 34 (G): 1.057 ----- ----- 0.599 ----- 0.855 RESID 35 (S): 1.458 0.927 ----- -1.891 1.927 0.413 RESID 36 (G): -1.257 ----- ----- 1.996 ----- 1.299 RESID 37 (I): 2.556 0.429 ----- -1.307 -1.087 0.129 RESID 38 (M): 5.825 0.894 ----- -0.632 2.026 0.457 RESID 39 (E): 1.359 0.952 ----- -2.208 4.756 0.908 RESID 40 (L): -2.870 0.685 ----- -0.545 0.507 -0.056 RESID 41 (T): 0.090 0.308 ----- -0.309 -1.755 0.784 RESID 42 (D): -0.897 0.409 ----- -1.378 -0.830 0.145 RESID 43 (T): -1.563 0.899 ----- 0.195 0.727 0.308 RESID 44 (E): -2.855 -0.849 ----- -0.967 0.317 -0.315 RESID 45 (L): -5.785 0.250 ----- -1.037 1.707 -1.075 RESID 46 (I): -2.210 0.229 ----- 1.540 4.140 0.044 RESID 47 (L): -3.936 0.329 ----- -1.470 2.918 0.770 RESID 48 (Y): 0.535 0.329 ----- -0.262 1.919 0.886 RESID 49 (T): -2.394 0.368 ----- -0.899 0.798 0.808 RESID 50 (R): 0.514 -0.078 ----- -1.030 -0.466 -0.110 RESID 51 (K): -0.568 -0.342 ----- 0.787 -1.886 0.384 RESID 52 (R): -4.835 0.095 ----- -1.046 0.568 0.056 RESID 53 (D): 3.212 0.366 ----- -1.031 -0.306 0.182 RESID 54 (S): 0.369 0.666 ----- -2.253 2.657 0.181 RESID 55 (V): -1.861 0.056 ----- -2.466 0.463 -0.591 RESID 56 (K): 0.571 0.320 ----- -0.872 0.655 -0.418 RESID 57 (W): 0.892 -0.149 ----- 1.319 0.408 0.719 RESID 58 (H): -0.677 -0.603 ----- -0.160 -1.267 0.260 RESID 59 (Y): 2.489 0.128 ----- -0.307 -1.721 -0.468 RESID 60 (L): -2.823 -0.082 ----- 0.517 -0.231 1.446 RESID 61 (C): -1.489 0.649 ----- -0.726 -2.658 0.849 RESID 62 (L): -1.564 0.486 ----- -1.447 1.145 0.204 RESID 63 (R): 0.203 ----- ----- ----- ----- 0.313 RESID 64 (R): -3.016 0.781 ----- -1.219 1.664 -0.254 RESID 65 (Y): 0.783 0.369 ----- -1.014 -0.571 -0.114 RESID 66 (G): -3.834 ----- ----- 2.297 ----- 0.331 RESID 67 (Y): -2.602 0.034 ----- -1.385 1.749 0.111 RESID 68 (D): -9.393 -0.132 ----- 1.561 3.980 -0.242 RESID 69 (S): -3.487 -0.112 ----- ----- -2.762 0.373 RESID 70 (N): 7.198 0.600 ----- -2.537 0.238 -0.275 RESID 71 (L): 0.804 0.785 ----- -0.498 2.289 1.354 RESID 72 (F): -6.430 0.103 ----- -0.230 1.290 -0.284 RESID 73 (S): 1.444 0.960 ----- -0.144 0.738 0.512 RESID 74 (F): 1.320 0.065 ----- -0.350 0.719 0.066 RESID 75 (E): ----- 0.816 ----- -3.021 0.410 ----- RESID 76 (S): -0.012 -0.038 ----- 0.127 3.771 1.359 RESID 77 (G): -8.286 ----- ----- -1.081 ----- -0.085 RESID 78 (R): -5.257 -0.651 ----- ----- ----- 1.927 RESID 79 (R): 1.571 0.410 ----- -1.780 -2.999 0.808 RESID 80 (C): -6.376 0.295 ----- -1.312 -1.644 -0.109 RESID 81 (Q): 2.028 0.094 ----- 0.341 -0.697 0.265 RESID 82 (T): -3.246 -0.153 ----- 1.313 1.640 0.248 RESID 83 (G): 2.753 ----- ----- -0.371 ----- -0.069 RESID 84 (Q): -2.338 ----- ----- ----- ----- -0.111 RESID 85 (G): 4.252 ----- ----- ----- ----- 0.329 RESID 86 (I): -2.003 -0.040 ----- -2.339 1.184 -0.248 RESID 87 (F): -5.660 0.028 ----- -0.055 -0.175 -0.579 RESID 88 (A): -3.823 1.245 ----- 0.662 0.964 1.139 RESID 89 (F): -0.753 0.463 ----- -0.131 0.646 0.450 RESID 90 (K): -2.063 0.960 ----- -1.340 2.387 0.915 RESID 91 (C): 2.838 0.137 ----- 1.139 -0.776 1.266 RESID 92 (A): ----- 0.042 ----- 0.564 -0.896 ----- RESID 93 (R): -1.066 0.784 ----- -0.200 2.519 0.543 RESID 94 (A): -2.137 -0.473 ----- -0.554 -0.760 -0.996 RESID 95 (E): -1.631 -0.340 ----- -0.555 1.302 -0.201 RESID 96 (E): -0.834 -0.121 ----- 0.523 1.071 -0.516 RESID 97 (L): 2.626 -1.159 ----- 0.208 -0.868 -0.724 RESID 98 (F): -0.782 -0.507 ----- 0.256 ----- -1.016 RESID 99 (N): -1.659 0.031 ----- -0.472 -1.235 0.468 RESID 100 (M): 1.477 0.067 ----- -0.831 -0.634 -0.137 RESID 101 (L): 0.618 -0.559 ----- -0.636 -0.377 -0.750 RESID 102 (Q): -1.490 -0.172 ----- -0.509 0.513 -0.335 RESID 103 (E): -1.111 -0.383 ----- -0.188 -0.305 -0.973 RESID 104 (I): -0.451 -0.030 ----- -0.803 0.181 -0.815 RESID 105 (M): -2.174 -0.085 ----- -2.553 ----- -0.402 RESID 106 (Q): -1.599 0.198 ----- -2.168 -0.454 -0.694 RESID 107 (N): 3.555 -0.065 ----- -1.173 -0.929 -0.358 RESID 108 (N): 1.673 -0.040 ----- -1.853 -2.162 -0.259 RESID 109 (S): 3.158 0.443 ----- -3.293 0.222 0.196 RESID 110 (I): 0.684 0.469 ----- -1.413 1.271 -0.046 RESID 111 (N): -1.588 -0.216 ----- 0.370 -2.811 -0.052 RESID 112 (V): -2.812 -0.131 ----- -0.229 2.315 -0.485 RESID 113 (V): 1.241 0.461 ----- -1.760 -0.311 0.467 RESID 114 (E): 6.992 0.304 ----- -1.480 1.062 0.129 RESID 115 (E): 1.338 0.250 ----- -1.530 -0.658 0.009 RESID 116 (P): ----- 0.025 ----- 0.121 1.177 ----- RESID 117 (V): 4.688 0.385 ----- -0.512 0.237 0.136 RESID 118 (V): -1.269 0.217 ----- ----- ----- -0.232 RESID 119 (E): -0.383 ----- ----- ----- ----- -0.251 RESID 120 (R): ----- 0.060 ----- 0.283 1.171 ----- RESID 121 (N): -2.294 -0.030 ----- ----- ----- 0.277 DATA CS_STAT_INFO N RMS: 3.507 ppm Count: 107 Average Difference: 0.680 +/- 3.457 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 117 Average Difference: -0.154 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 105 Average Difference: 0.585 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.663 ppm Count: 96 Average Difference: -0.345 +/- 1.635 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 107 Average Difference: -0.149 +/- 0.600 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.884 -0.265 RESID 9 (H): CA 56.148 56.148 56.197 -0.049 RESID 9 (H): CB 29.609 29.609 30.284 -0.675 RESID 10 (M): N 120.964 120.964 121.801 -0.837 RESID 10 (M): HA 4.395 4.395 4.388 0.007 RESID 10 (M): CA 55.153 55.153 55.870 -0.717 RESID 10 (M): CB 32.293 32.293 34.248 -1.955 RESID 10 (M): H 8.274 8.274 8.717 -0.443 RESID 11 (D): N 120.989 120.989 119.922 1.067 RESID 11 (D): HA 4.746 4.746 4.729 0.017 RESID 11 (D): CA 54.200 54.200 54.065 0.135 RESID 11 (D): CB 40.200 40.200 40.844 -0.644 RESID 11 (D): H 8.281 8.281 8.216 0.065 RESID 12 (T): N 113.244 113.244 114.501 -1.257 RESID 12 (T): HA 4.312 4.312 4.335 -0.024 RESID 12 (T): CA 61.218 61.218 62.062 -0.844 RESID 12 (T): CB 69.316 69.316 67.499 1.817 RESID 12 (T): H 7.979 7.979 7.861 0.118 RESID 13 (V): N 123.579 123.579 123.853 -0.274 RESID 13 (V): HA 4.404 4.404 4.243 0.161 RESID 13 (V): CA 59.234 59.234 59.908 -0.674 RESID 13 (V): CB 32.299 32.299 33.219 -0.920 RESID 13 (V): H 8.021 8.021 7.869 0.152 RESID 14 (P): HA 4.427 4.427 4.577 -0.150 RESID 14 (P): CA 62.900 62.900 62.955 -0.055 RESID 14 (P): CB 31.790 31.790 32.690 -0.900 RESID 15 (D): N 120.556 120.556 121.038 -0.482 RESID 15 (D): HA 4.452 4.452 4.202 0.250 RESID 15 (D): CA 54.421 54.421 56.163 -1.742 RESID 15 (D): CB 40.558 40.558 41.134 -0.576 RESID 15 (D): H 8.471 8.471 8.714 -0.243 RESID 16 (N): N 116.991 116.991 114.527 2.464 RESID 16 (N): HA 4.604 4.604 4.685 -0.081 RESID 16 (N): CA 52.282 52.282 52.252 0.030 RESID 16 (N): CB 37.731 37.731 39.936 -2.205 RESID 16 (N): H 8.111 8.111 7.774 0.337 RESID 17 (H): N 119.335 119.335 119.862 -0.527 RESID 17 (H): HA 4.412 4.412 4.738 -0.326 RESID 17 (H): CA 56.436 56.436 55.470 0.966 RESID 17 (H): CB 30.009 30.009 31.295 -1.286 RESID 17 (H): H 8.014 8.014 7.792 0.222 RESID 18 (R): N 122.269 122.269 119.876 2.393 RESID 18 (R): HA 3.983 3.983 3.891 0.092 RESID 18 (R): CA 57.419 57.419 58.957 -1.538 RESID 18 (R): CB 29.781 29.781 29.791 -0.010 RESID 18 (R): H 8.209 8.209 8.829 -0.620 RESID 19 (N): N 114.495 114.495 114.354 0.141 RESID 19 (N): HA 4.715 4.715 4.204 0.511 RESID 19 (N): CA 52.723 52.723 54.369 -1.646 RESID 19 (N): CB 38.034 38.034 38.846 -0.812 RESID 19 (N): H 8.565 8.565 7.990 0.575 RESID 20 (K): N 117.932 117.932 120.592 -2.660 RESID 20 (K): HA 5.257 5.257 4.091 1.166 RESID 20 (K): CA 54.736 54.736 54.963 -0.227 RESID 20 (K): CB 35.015 35.015 31.225 3.790 RESID 20 (K): H 7.040 7.040 6.351 0.689 RESID 21 (F): N 120.620 120.620 127.979 -7.359 RESID 21 (F): HA 4.509 4.509 4.614 -0.105 RESID 21 (F): CA 55.921 55.921 54.469 1.452 RESID 21 (F): CB 42.198 42.198 41.559 0.640 RESID 21 (F): H 9.389 9.389 8.157 1.232 RESID 22 (K): N 125.637 125.637 127.468 -1.831 RESID 22 (K): HA 4.737 4.737 4.448 0.289 RESID 22 (K): CA 56.972 56.972 56.171 0.801 RESID 22 (K): CB 31.306 31.306 30.890 0.416 RESID 22 (K): H 9.258 9.258 8.922 0.336 RESID 23 (V): N 118.282 118.282 118.928 -0.646 RESID 23 (V): HA 5.627 5.627 4.420 1.207 RESID 23 (V): CA 58.385 58.385 59.379 -0.994 RESID 23 (V): CB 36.516 36.516 34.267 2.249 RESID 23 (V): H 8.672 8.672 7.922 0.750 RESID 24 (I): N 120.397 120.397 118.534 1.863 RESID 24 (I): HA 4.813 4.813 4.552 0.261 RESID 24 (I): CA 60.161 60.161 59.750 0.411 RESID 24 (I): CB 42.068 42.068 39.398 2.670 RESID 24 (I): H 8.824 8.824 8.183 0.641 RESID 25 (N): N 127.655 127.655 126.982 0.673 RESID 25 (N): HA 4.501 4.501 4.717 -0.216 RESID 25 (N): CA 54.201 54.201 53.649 0.552 RESID 25 (N): CB 39.520 39.520 38.799 0.721 RESID 25 (N): H 9.232 9.232 8.473 0.759 RESID 26 (V): N 116.322 116.322 117.081 -0.759 RESID 26 (V): HA 5.542 5.542 5.300 0.242 RESID 26 (V): CA 57.772 57.772 59.514 -1.742 RESID 26 (V): CB 35.270 35.270 34.868 0.402 RESID 26 (V): H 7.680 7.680 7.428 0.252 RESID 27 (D): N 117.000 117.000 125.590 -8.590 RESID 27 (D): HA 4.093 4.093 4.882 -0.789 RESID 27 (D): CA 50.962 50.962 53.297 -2.335 RESID 27 (D): H 7.500 7.500 8.101 -0.601 RESID 28 (D): N 112.540 112.540 123.967 -11.427 RESID 28 (D): HA 4.171 4.171 4.345 -0.174 RESID 28 (D): CA 56.298 56.298 56.020 0.278 RESID 28 (D): CB 40.084 40.084 40.672 -0.588 RESID 28 (D): H 7.922 7.922 8.963 -1.041 RESID 29 (D): N 115.319 115.319 116.729 -1.410 RESID 29 (D): HA 4.745 4.745 4.642 0.103 RESID 29 (D): CA 53.451 53.451 54.060 -0.609 RESID 29 (D): CB 42.004 42.004 41.781 0.223 RESID 29 (D): H 7.809 7.809 8.209 -0.400 RESID 30 (G): N 108.887 108.887 109.367 -0.480 RESID 30 (G): CA 44.489 44.489 45.309 -0.820 RESID 30 (G): H 8.196 8.196 8.303 -0.107 RESID 31 (N): N 119.906 119.906 118.426 1.480 RESID 31 (N): HA 4.483 4.483 4.737 -0.254 RESID 31 (N): CA 53.201 53.201 51.709 1.492 RESID 31 (N): CB 37.611 37.611 38.905 -1.294 RESID 31 (N): H 8.643 8.643 8.043 0.600 RESID 32 (E): N 119.114 119.114 125.723 -6.609 RESID 32 (E): HA 3.899 3.899 4.179 -0.280 RESID 32 (E): CA 57.461 57.461 57.548 -0.087 RESID 32 (E): H 8.525 8.525 8.792 -0.267 RESID 33 (L): N 126.117 126.117 123.625 2.492 RESID 33 (L): HA 4.609 4.609 4.442 0.167 RESID 33 (L): CA 52.925 52.925 53.929 -1.004 RESID 33 (L): CB 40.756 40.756 41.712 -0.956 RESID 33 (L): H 8.817 8.817 8.715 0.102 RESID 34 (G): N 108.970 108.970 105.458 3.512 RESID 34 (G): CA 44.989 44.989 44.396 0.593 RESID 34 (G): H 8.228 8.228 7.746 0.482 RESID 35 (S): N 118.388 118.388 118.141 0.247 RESID 35 (S): HA 5.465 5.465 4.481 0.984 RESID 35 (S): CA 57.205 57.205 58.016 -0.811 RESID 35 (S): CB 65.393 65.393 63.438 1.955 RESID 35 (S): H 8.776 8.776 8.432 0.344 RESID 36 (G): N 109.081 109.081 112.293 -3.212 RESID 36 (G): CA 45.485 45.485 43.410 2.075 RESID 36 (G): H 9.013 9.013 7.876 1.137 RESID 37 (I): N 121.560 121.560 119.022 2.538 RESID 37 (I): HA 5.104 5.104 4.616 0.488 RESID 37 (I): CA 58.122 58.122 59.117 -0.995 RESID 37 (I): CB 40.465 40.465 42.175 -1.710 RESID 37 (I): H 8.779 8.779 8.279 0.500 RESID 38 (M): N 128.553 128.553 123.807 4.746 RESID 38 (M): HA 5.735 5.735 4.836 0.899 RESID 38 (M): CA 53.008 53.008 53.474 -0.466 RESID 38 (M): CB 36.446 36.446 34.125 2.321 RESID 38 (M): H 9.827 9.827 9.384 0.443 RESID 39 (E): N 129.378 129.378 127.965 1.413 RESID 39 (E): HA 5.500 5.500 4.520 0.980 RESID 39 (E): CA 53.455 53.455 55.600 -2.145 RESID 39 (E): CB 34.536 34.536 29.748 4.788 RESID 39 (E): H 10.160 10.160 9.223 0.937 RESID 40 (L): N 127.174 127.174 130.351 -3.177 RESID 40 (L): HA 5.078 5.078 4.479 0.599 RESID 40 (L): CA 54.440 54.440 55.176 -0.736 RESID 40 (L): CB 42.013 42.013 41.831 0.182 RESID 40 (L): H 8.334 8.334 8.925 -0.591 RESID 41 (T): N 115.971 115.971 118.027 -2.056 RESID 41 (T): HA 5.012 5.012 4.710 0.302 RESID 41 (T): CA 59.113 59.113 59.763 -0.650 RESID 41 (T): CB 69.295 69.295 70.644 -1.349 RESID 41 (T): H 8.682 8.682 8.154 0.528 RESID 42 (D): N 117.467 117.467 117.944 -0.477 RESID 42 (D): HA 4.615 4.615 4.204 0.411 RESID 42 (D): CA 56.692 56.692 57.674 -0.982 RESID 42 (D): CB 39.791 39.791 40.570 -0.779 RESID 42 (D): H 8.794 8.794 8.581 0.213 RESID 43 (T): N 104.010 104.010 106.049 -2.039 RESID 43 (T): HA 4.412 4.412 3.503 0.909 RESID 43 (T): CA 61.601 61.601 61.357 0.244 RESID 43 (T): CB 71.362 71.362 70.647 0.715 RESID 43 (T): H 7.763 7.763 7.281 0.482 RESID 44 (E): N 118.980 118.980 121.749 -2.769 RESID 44 (E): HA 4.170 4.170 5.044 -0.874 RESID 44 (E): CA 53.940 53.940 54.877 -0.937 RESID 44 (E): CB 33.487 33.487 33.511 -0.024 RESID 44 (E): H 7.263 7.263 7.771 -0.508 RESID 45 (L): N 122.138 122.138 127.993 -5.855 RESID 45 (L): HA 4.972 4.972 4.688 0.284 RESID 45 (L): CA 53.721 53.721 54.868 -1.147 RESID 45 (L): CB 44.238 44.238 42.477 1.761 RESID 45 (L): H 8.314 8.314 9.384 -1.070 RESID 46 (I): N 124.244 124.244 126.660 -2.416 RESID 46 (I): HA 4.724 4.724 4.455 0.269 RESID 46 (I): CA 60.310 60.310 58.801 1.509 RESID 46 (I): CB 40.490 40.490 36.216 4.274 RESID 46 (I): H 9.154 9.154 9.215 -0.061 RESID 47 (L): N 127.510 127.510 131.274 -3.764 RESID 47 (L): HA 5.266 5.266 5.009 0.257 RESID 47 (L): CA 52.706 52.706 54.230 -1.524 RESID 47 (L): CB 45.736 45.736 43.091 2.645 RESID 47 (L): H 9.378 9.378 8.398 0.980 RESID 48 (Y): N 128.014 128.014 127.256 0.758 RESID 48 (Y): HA 5.034 5.034 4.724 0.310 RESID 48 (Y): CA 56.437 56.437 56.412 0.025 RESID 48 (Y): CB 38.791 38.791 36.935 1.856 RESID 48 (Y): H 9.724 9.724 8.867 0.857 RESID 49 (T): N 115.097 115.097 116.689 -1.592 RESID 49 (T): HA 4.813 4.813 4.452 0.361 RESID 49 (T): CA 60.349 60.349 61.079 -0.730 RESID 49 (T): CB 70.967 70.967 70.287 0.680 RESID 49 (T): H 8.659 8.659 8.042 0.617 RESID 50 (R): N 120.411 120.411 121.139 -0.728 RESID 50 (R): HA 4.199 4.199 4.270 -0.071 RESID 50 (R): CA 57.447 57.447 58.555 -1.108 RESID 50 (R): CB 29.774 29.774 30.279 -0.504 RESID 50 (R): H 8.649 8.649 8.824 -0.175 RESID 51 (K): N 117.579 117.579 116.922 0.657 RESID 51 (K): HA 4.163 4.163 4.501 -0.338 RESID 51 (K): CA 56.678 56.678 56.238 0.440 RESID 51 (K): CB 31.357 31.357 32.310 -0.953 RESID 51 (K): H 8.406 8.406 8.295 0.111 RESID 52 (R): N 116.662 116.662 121.108 -4.446 RESID 52 (R): HA 4.442 4.442 4.394 0.048 RESID 52 (R): CA 55.305 55.305 55.703 -0.397 RESID 52 (R): CB 30.750 30.750 30.039 0.711 RESID 52 (R): H 7.973 7.973 7.778 0.195 RESID 53 (D): N 119.760 119.760 115.772 3.988 RESID 53 (D): HA 4.760 4.760 4.368 0.392 RESID 53 (D): CA 53.891 53.891 55.133 -1.242 RESID 53 (D): CB 41.007 41.007 41.312 -0.305 RESID 53 (D): H 8.066 8.066 7.810 0.256 RESID 54 (S): N 116.756 116.756 115.260 1.496 RESID 54 (S): HA 4.891 4.891 4.272 0.619 RESID 54 (S): CA 57.072 57.072 59.363 -2.291 RESID 54 (S): CB 64.473 64.473 61.587 2.886 RESID 54 (S): H 8.477 8.477 8.316 0.161 RESID 55 (V): N 122.716 122.716 124.389 -1.673 RESID 55 (V): HA 3.948 3.948 3.895 0.053 RESID 55 (V): CA 60.456 60.456 63.335 -2.879 RESID 55 (V): CB 33.538 33.538 32.990 0.548 RESID 55 (V): H 8.334 8.334 9.043 -0.709 RESID 56 (K): N 121.568 121.568 120.424 1.144 RESID 56 (K): HA 5.271 5.271 4.926 0.345 RESID 56 (K): CA 53.691 53.691 54.686 -0.995 RESID 56 (K): CB 35.803 35.803 35.123 0.680 RESID 56 (K): H 7.501 7.501 7.870 -0.369 RESID 57 (W): N 123.638 123.638 122.514 1.124 RESID 57 (W): HA 4.665 4.665 4.761 -0.096 RESID 57 (W): CA 57.762 57.762 56.377 1.385 RESID 57 (W): CB 31.550 31.550 30.962 0.588 RESID 57 (W): H 9.453 9.453 8.808 0.645 RESID 58 (H): N 125.312 125.312 126.282 -0.970 RESID 58 (H): HA 4.539 4.539 5.252 -0.713 RESID 58 (H): CA 57.184 57.184 57.222 -0.038 RESID 58 (H): CB 30.325 30.325 31.557 -1.232 RESID 58 (H): H 9.024 9.024 8.836 0.188 RESID 59 (Y): N 126.691 126.691 125.639 1.052 RESID 59 (Y): HA 4.352 4.352 4.249 0.103 RESID 59 (Y): CA 59.699 59.699 59.800 -0.101 RESID 59 (Y): CB 36.527 36.527 38.253 -1.726 RESID 59 (Y): H 8.079 8.079 8.763 -0.684 RESID 60 (L): N 114.859 114.859 117.657 -2.798 RESID 60 (L): HA 4.237 4.237 4.398 -0.161 RESID 60 (L): CA 56.099 56.099 55.264 0.835 RESID 60 (L): CB 40.554 40.554 40.330 0.224 RESID 60 (L): H 9.307 9.307 8.005 1.302 RESID 61 (C): N 114.415 114.415 116.070 -1.655 RESID 61 (C): HA 5.246 5.246 4.583 0.663 RESID 61 (C): CA 57.433 57.433 58.291 -0.858 RESID 61 (C): CB 28.066 28.066 30.775 -2.709 RESID 61 (C): H 8.421 8.421 7.575 0.846 RESID 62 (L): N 122.413 122.413 123.427 -1.014 RESID 62 (L): HA 4.747 4.747 4.278 0.469 RESID 62 (L): CA 54.438 54.438 55.912 -1.474 RESID 62 (L): CB 41.039 41.039 40.201 0.838 RESID 62 (L): H 7.702 7.702 7.484 0.218 RESID 63 (R): N 122.839 122.839 121.616 1.223 RESID 63 (R): H 9.301 9.301 8.870 0.431 RESID 64 (R): N 111.512 111.512 117.681 -6.169 RESID 64 (R): HA 5.486 5.486 4.682 0.804 RESID 64 (R): CA 53.645 53.645 55.291 -1.646 RESID 64 (R): CB 35.005 35.005 31.902 3.103 RESID 64 (R): H 7.457 7.457 7.601 -0.144 RESID 65 (Y): N 115.127 115.127 119.895 -4.768 RESID 65 (Y): HA 5.540 5.540 5.112 0.428 RESID 65 (Y): CA 56.189 56.189 55.233 0.956 RESID 65 (Y): CB 39.514 39.514 40.805 -1.291 RESID 65 (Y): H 8.340 8.340 8.466 -0.126 RESID 66 (G): N 104.938 104.938 108.926 -3.988 RESID 66 (G): CA 45.900 45.900 43.545 2.355 RESID 66 (G): H 8.950 8.950 8.706 0.244 RESID 67 (Y): N 117.143 117.143 119.838 -2.695 RESID 67 (Y): HA 5.562 5.562 5.573 -0.011 RESID 67 (Y): CA 55.485 55.485 56.924 -1.439 RESID 67 (Y): CB 43.347 43.347 41.348 1.999 RESID 67 (Y): H 8.022 8.022 7.920 0.102 RESID 68 (D): N 119.290 119.290 125.444 -6.154 RESID 68 (D): HA 3.830 3.830 4.259 -0.429 RESID 68 (D): CA 55.442 55.442 51.686 3.756 RESID 68 (D): CB 46.016 46.016 42.957 3.059 RESID 68 (D): H 8.656 8.656 9.120 -0.464 RESID 69 (S): N 119.561 119.561 117.891 1.670 RESID 69 (S): HA 4.040 4.040 4.255 -0.215 RESID 69 (S): CB 59.170 59.170 61.798 -2.628 RESID 69 (S): H 8.957 8.957 8.481 0.476 RESID 70 (N): N 119.438 119.438 115.334 4.104 RESID 70 (N): HA 5.132 5.132 4.529 0.603 RESID 70 (N): CA 51.988 51.988 54.208 -2.220 RESID 70 (N): CB 37.278 37.278 37.402 -0.124 RESID 70 (N): H 8.502 8.502 8.727 -0.225 RESID 71 (L): N 120.481 120.481 119.001 1.480 RESID 71 (L): HA 5.565 5.565 4.910 0.655 RESID 71 (L): CA 53.451 53.451 54.054 -0.603 RESID 71 (L): CB 45.736 45.736 44.484 1.252 RESID 71 (L): H 8.807 8.807 8.529 0.278 RESID 72 (F): N 120.815 120.815 126.849 -6.034 RESID 72 (F): HA 5.527 5.527 5.418 0.109 RESID 72 (F): CA 55.184 55.184 55.328 -0.144 RESID 72 (F): CB 43.863 43.863 42.618 1.245 RESID 72 (F): H 9.439 9.439 9.680 -0.241 RESID 73 (S): N 120.270 120.270 118.536 1.734 RESID 73 (S): HA 5.387 5.387 4.166 1.221 RESID 73 (S): CA 54.994 54.994 55.136 -0.142 RESID 73 (S): CB 66.409 66.409 65.406 1.003 RESID 73 (S): H 8.597 8.597 8.160 0.437 RESID 74 (F): N 117.157 117.157 116.527 0.630 RESID 74 (F): HA 5.261 5.261 5.295 -0.034 RESID 74 (F): CA 55.699 55.699 55.872 -0.173 RESID 74 (F): CB 41.903 41.903 41.482 0.421 RESID 74 (F): H 8.050 8.050 7.695 0.355 RESID 75 (E): HA 5.736 5.736 4.860 0.876 RESID 75 (E): CA 51.709 51.709 54.456 -2.747 RESID 75 (E): CB 31.820 31.820 30.990 0.830 RESID 76 (S): N 123.656 123.656 123.103 0.553 RESID 76 (S): HA 5.243 5.243 5.161 0.082 RESID 76 (S): CA 56.906 56.906 56.913 -0.007 RESID 76 (S): CB 67.886 67.886 63.939 3.947 RESID 76 (S): H 9.930 9.930 8.822 1.108 RESID 77 (G): N 105.906 105.906 110.574 -4.668 RESID 77 (G): CA 45.000 45.000 44.764 0.236 RESID 77 (G): H 8.939 8.939 9.128 -0.189 RESID 78 (R): N 114.676 114.676 117.804 -3.128 RESID 78 (R): HA 4.017 4.017 4.610 -0.593 RESID 78 (R): H 9.680 9.680 7.399 2.281 RESID 79 (R): N 121.801 121.801 120.504 1.297 RESID 79 (R): HA 4.573 4.573 4.450 0.123 RESID 79 (R): CA 54.928 54.928 56.187 -1.259 RESID 79 (R): CB 27.070 27.070 30.830 -3.760 RESID 79 (R): H 9.389 9.389 8.573 0.816 RESID 80 (C): N 113.901 113.901 117.991 -4.090 RESID 80 (C): HA 4.888 4.888 4.642 0.246 RESID 80 (C): CA 55.965 55.965 56.107 -0.142 RESID 80 (C): CB 29.598 29.598 30.819 -1.221 RESID 80 (C): H 7.994 7.994 8.222 -0.228 RESID 81 (Q): N 122.839 122.839 120.717 2.122 RESID 81 (Q): HA 4.096 4.096 3.941 0.155 RESID 81 (Q): CA 58.939 58.939 58.279 0.660 RESID 81 (Q): CB 28.340 28.340 28.794 -0.455 RESID 81 (Q): H 8.950 8.950 8.673 0.277 RESID 82 (T): N 107.297 107.297 107.998 -0.701 RESID 82 (T): HA 4.207 4.207 4.417 -0.210 RESID 82 (T): CA 63.147 63.147 61.287 1.860 RESID 82 (T): CB 70.591 70.591 68.831 1.760 RESID 82 (T): H 8.345 8.345 8.110 0.235 RESID 83 (G): N 112.681 112.681 108.702 3.979 RESID 83 (G): CA 43.994 43.994 45.252 -1.258 RESID 83 (G): H 7.820 7.820 7.699 0.121 RESID 84 (Q): N 119.972 119.972 116.006 3.966 RESID 84 (Q): H 8.622 8.622 8.543 0.079 RESID 85 (G): N 111.040 111.040 103.639 7.401 RESID 85 (G): H 8.056 8.056 7.857 0.199 RESID 86 (I): N 121.645 121.645 123.882 -2.237 RESID 86 (I): HA 4.286 4.286 4.261 0.025 RESID 86 (I): CA 60.162 60.162 62.616 -2.454 RESID 86 (I): CB 38.542 38.542 36.834 1.708 RESID 86 (I): H 8.021 8.021 8.370 -0.349 RESID 87 (F): N 123.890 123.890 129.724 -5.834 RESID 87 (F): HA 4.626 4.626 4.594 0.032 RESID 87 (F): CA 54.944 54.944 54.801 0.143 RESID 87 (F): CB 42.003 42.003 41.655 0.348 RESID 87 (F): H 8.476 8.476 8.948 -0.472 RESID 88 (A): N 124.824 124.824 128.742 -3.918 RESID 88 (A): HA 5.281 5.281 3.962 1.319 RESID 88 (A): CA 50.204 50.204 49.660 0.544 RESID 88 (A): CB 22.335 22.335 21.012 1.323 RESID 88 (A): H 9.149 9.149 8.024 1.125 RESID 89 (F): N 118.047 118.047 117.991 0.056 RESID 89 (F): HA 5.445 5.445 4.872 0.573 RESID 89 (F): CA 55.705 55.705 55.799 -0.094 RESID 89 (F): CB 43.496 43.496 42.855 0.641 RESID 89 (F): H 9.423 9.423 8.962 0.461 RESID 90 (K): N 122.937 122.937 124.816 -1.879 RESID 90 (K): HA 5.505 5.505 4.541 0.964 RESID 90 (K): CA 54.828 54.828 56.477 -1.649 RESID 90 (K): CB 34.013 34.013 31.851 2.162 RESID 90 (K): H 9.943 9.943 8.999 0.944 RESID 91 (C): N 126.115 126.115 123.178 2.937 RESID 91 (C): HA 4.753 4.753 4.611 0.142 RESID 91 (C): CA 58.175 58.175 56.898 1.277 RESID 91 (C): CB 28.809 28.809 29.549 -0.740 RESID 91 (C): H 9.689 9.689 8.268 1.421 RESID 92 (A): HA 4.431 4.431 4.155 0.276 RESID 92 (A): CA 54.710 54.710 54.176 0.534 RESID 92 (A): CB 17.863 17.863 18.460 -0.597 RESID 93 (R): N 117.248 117.248 118.300 -1.052 RESID 93 (R): HA 5.012 5.012 4.190 0.822 RESID 93 (R): CA 53.957 53.957 53.050 0.907 RESID 93 (R): CB 30.803 30.803 27.982 2.821 RESID 93 (R): H 7.964 7.964 7.580 0.384 RESID 94 (A): N 122.369 122.369 124.138 -1.769 RESID 94 (A): HA 3.523 3.523 3.976 -0.453 RESID 94 (A): CA 55.971 55.971 56.525 -0.554 RESID 94 (A): CB 18.096 18.096 18.853 -0.757 RESID 94 (A): H 7.310 7.310 8.102 -0.792 RESID 95 (E): N 116.205 116.205 118.055 -1.850 RESID 95 (E): HA 2.480 2.480 2.916 -0.436 RESID 95 (E): CA 58.696 58.696 59.249 -0.553 RESID 95 (E): CB 29.061 29.061 27.652 1.409 RESID 95 (E): H 8.376 8.376 8.619 -0.243 RESID 96 (E): N 119.188 119.188 120.323 -1.135 RESID 96 (E): HA 3.967 3.967 4.048 -0.081 RESID 96 (E): CA 58.900 58.900 58.348 0.552 RESID 96 (E): CB 30.030 30.030 29.097 0.933 RESID 96 (E): H 7.418 7.418 7.814 -0.396 RESID 97 (L): N 123.654 123.654 121.072 2.582 RESID 97 (L): HA 3.014 3.014 4.149 -1.135 RESID 97 (L): CA 58.719 58.719 58.463 0.256 RESID 97 (L): CB 41.013 41.013 41.931 -0.918 RESID 97 (L): H 7.847 7.847 8.631 -0.784 RESID 98 (F): N 118.746 118.746 119.434 -0.688 RESID 98 (F): HA 3.793 3.793 4.314 -0.521 RESID 98 (F): CA 61.696 61.696 61.609 0.086 RESID 98 (F): H 8.076 8.076 9.147 -1.071 RESID 99 (N): N 117.017 117.017 118.455 -1.438 RESID 99 (N): HA 4.220 4.220 4.226 -0.006 RESID 99 (N): CA 55.466 55.466 55.603 -0.137 RESID 99 (N): CB 37.281 37.281 38.212 -0.931 RESID 99 (N): H 8.622 8.622 8.251 0.371 RESID 100 (M): N 121.914 121.914 120.138 1.776 RESID 100 (M): HA 4.061 4.061 4.221 -0.160 RESID 100 (M): CA 58.699 58.699 58.973 -0.274 RESID 100 (M): CB 32.048 32.048 32.593 -0.545 RESID 100 (M): H 8.316 8.316 8.493 -0.177 RESID 101 (L): N 121.094 121.094 120.167 0.927 RESID 101 (L): HA 3.580 3.580 4.065 -0.485 RESID 101 (L): CA 57.426 57.426 58.111 -0.685 RESID 101 (L): CB 41.100 41.100 41.394 -0.294 RESID 101 (L): H 8.047 8.047 8.690 -0.643 RESID 102 (Q): N 116.417 116.417 117.020 -0.603 RESID 102 (Q): HA 3.914 3.914 4.072 -0.158 RESID 102 (Q): CA 58.446 58.446 58.944 -0.499 RESID 102 (Q): CB 28.687 28.687 28.352 0.335 RESID 102 (Q): H 8.195 8.195 8.415 -0.220 RESID 103 (E): N 119.096 119.096 120.416 -1.320 RESID 103 (E): HA 3.908 3.908 4.079 -0.171 RESID 103 (E): CA 58.917 58.917 58.778 0.139 RESID 103 (E): CB 29.061 29.061 29.484 -0.423 RESID 103 (E): H 7.635 7.635 8.391 -0.756 RESID 104 (I): N 120.803 120.803 121.891 -1.088 RESID 104 (I): HA 3.601 3.601 3.633 -0.032 RESID 104 (I): CA 64.710 64.710 65.668 -0.958 RESID 104 (I): CB 38.050 38.050 37.868 0.182 RESID 104 (I): H 7.965 7.965 8.789 -0.824 RESID 105 (M): N 117.016 117.016 117.791 -0.775 RESID 105 (M): HA 4.020 4.020 4.177 -0.157 RESID 105 (M): CA 57.384 57.384 59.822 -2.438 RESID 105 (M): H 8.145 8.145 8.558 -0.413 RESID 106 (Q): N 116.150 116.150 116.822 -0.672 RESID 106 (Q): HA 4.203 4.203 4.174 0.029 RESID 106 (Q): CA 56.641 56.641 58.323 -1.682 RESID 106 (Q): CB 28.113 28.113 28.627 -0.514 RESID 106 (Q): H 7.930 7.930 7.470 0.460 RESID 107 (N): N 117.360 117.360 114.584 2.776 RESID 107 (N): HA 4.720 4.720 4.691 0.029 RESID 107 (N): CA 53.497 53.497 54.754 -1.257 RESID 107 (N): CB 38.559 38.559 39.250 -0.691 RESID 107 (N): H 7.872 7.872 8.641 -0.769 RESID 108 (N): N 118.611 118.611 116.826 1.785 RESID 108 (N): HA 4.760 4.760 4.848 -0.088 RESID 108 (N): CA 52.700 52.700 54.092 -1.392 RESID 108 (N): CB 38.518 38.518 40.532 -2.014 RESID 108 (N): H 8.144 8.144 8.396 -0.252 RESID 109 (S): N 115.704 115.704 112.617 3.087 RESID 109 (S): HA 4.519 4.519 4.164 0.355 RESID 109 (S): CA 57.700 57.700 60.622 -2.922 RESID 109 (S): CB 63.150 63.150 62.947 0.203 RESID 109 (S): H 8.215 8.215 7.956 0.259 RESID 110 (I): N 121.954 121.954 120.136 1.818 RESID 110 (I): HA 4.212 4.212 3.719 0.493 RESID 110 (I): CA 60.886 60.886 62.139 -1.253 RESID 110 (I): CB 38.235 38.235 36.849 1.385 RESID 110 (I): H 8.061 8.061 7.999 0.062 RESID 111 (N): N 122.386 122.386 122.735 -0.349 RESID 111 (N): HA 4.782 4.782 4.996 -0.214 RESID 111 (N): CA 52.734 52.734 52.459 0.275 RESID 111 (N): CB 38.800 38.800 41.256 -2.456 RESID 111 (N): H 8.376 8.376 8.432 -0.056 RESID 112 (V): N 120.830 120.830 125.173 -4.343 RESID 112 (V): HA 4.185 4.185 4.438 -0.253 RESID 112 (V): CA 61.660 61.660 61.390 0.270 RESID 112 (V): CB 32.330 32.330 29.715 2.615 RESID 112 (V): H 8.067 8.067 8.822 -0.755 RESID 113 (V): N 124.249 124.249 124.868 -0.619 RESID 113 (V): HA 4.115 4.115 3.528 0.587 RESID 113 (V): CA 61.450 61.450 64.692 -3.242 RESID 113 (V): CB 32.345 32.345 31.916 0.429 RESID 113 (V): H 8.167 8.167 8.250 -0.083 RESID 114 (E): N 125.288 125.288 120.434 4.854 RESID 114 (E): HA 4.309 4.309 4.268 0.041 RESID 114 (E): CA 55.690 55.690 56.646 -0.956 RESID 114 (E): CB 30.050 30.050 30.195 -0.145 RESID 114 (E): H 8.405 8.405 8.062 0.343 RESID 115 (E): N 123.990 123.990 124.409 -0.419 RESID 115 (E): HA 4.563 4.563 4.593 -0.030 RESID 115 (E): CA 53.725 53.725 53.657 0.068 RESID 115 (E): CB 29.435 29.435 30.378 -0.943 RESID 115 (E): H 8.392 8.392 8.419 -0.027 RESID 116 (P): HA 4.430 4.430 4.451 -0.021 RESID 116 (P): CA 62.670 62.670 62.361 0.309 RESID 116 (P): CB 31.655 31.655 29.775 1.880 RESID 117 (V): N 121.339 121.339 113.942 7.397 RESID 117 (V): HA 4.076 4.076 3.750 0.326 RESID 117 (V): CA 61.990 61.990 62.412 -0.422 RESID 117 (V): CB 31.820 31.820 30.871 0.949 RESID 117 (V): H 8.266 8.266 8.057 0.209 RESID 118 (V): N 124.762 124.762 127.480 -2.718 RESID 118 (V): HA 4.116 4.116 3.901 0.215 RESID 118 (V): H 8.202 8.202 8.512 -0.310 RESID 119 (E): N 125.304 125.304 126.132 -0.828 RESID 119 (E): H 8.479 8.479 8.388 0.091 RESID 120 (R): HA 4.395 4.395 4.274 0.121 RESID 120 (R): CA 55.350 55.350 56.070 -0.720 RESID 120 (R): CB 30.565 30.565 29.086 1.479 RESID 121 (N): N 120.465 120.465 118.486 1.979 RESID 121 (N): HA 4.754 4.754 4.753 0.001 RESID 121 (N): H 8.536 8.536 8.626 -0.090 N HA C CA CB H RESID 10 (M): -0.837 0.007 ----- -0.717 -1.955 -0.443 RESID 11 (D): 1.067 0.017 ----- 0.135 -0.644 0.065 RESID 12 (T): -1.257 -0.024 ----- -0.844 1.817 0.118 RESID 13 (V): -0.274 0.161 ----- -0.674 -0.920 0.152 RESID 14 (P): ----- -0.150 ----- -0.055 -0.900 ----- RESID 15 (D): -0.482 0.250 ----- -1.742 -0.576 -0.243 RESID 16 (N): 2.464 -0.081 ----- 0.030 -2.205 0.337 RESID 17 (H): -0.527 -0.326 ----- 0.966 -1.286 0.222 RESID 18 (R): 2.393 0.092 ----- -1.538 -0.010 -0.620 RESID 19 (N): 0.141 0.511 ----- -1.646 -0.812 0.575 RESID 20 (K): -2.660 1.166 ----- -0.227 3.790 0.689 RESID 21 (F): -7.359 -0.105 ----- 1.452 0.640 1.232 RESID 22 (K): -1.831 0.289 ----- 0.801 0.416 0.336 RESID 23 (V): -0.646 1.207 ----- -0.994 2.249 0.750 RESID 24 (I): 1.863 0.261 ----- 0.411 2.670 0.641 RESID 25 (N): 0.673 -0.216 ----- 0.552 0.721 0.759 RESID 26 (V): -0.759 0.242 ----- -1.742 0.402 0.252 RESID 27 (D): -8.590 -0.789 ----- -2.335 ----- -0.601 RESID 28 (D): -11.427 -0.174 ----- 0.278 -0.588 -1.041 RESID 29 (D): -1.410 0.103 ----- -0.609 0.223 -0.400 RESID 30 (G): -0.480 ----- ----- -0.820 ----- -0.107 RESID 31 (N): 1.480 -0.254 ----- 1.492 -1.294 0.600 RESID 32 (E): -6.609 -0.280 ----- -0.087 ----- -0.267 RESID 33 (L): 2.492 0.167 ----- -1.004 -0.956 0.102 RESID 34 (G): 3.512 ----- ----- 0.593 ----- 0.482 RESID 35 (S): 0.247 0.984 ----- -0.811 1.955 0.344 RESID 36 (G): -3.212 ----- ----- 2.075 ----- 1.137 RESID 37 (I): 2.538 0.488 ----- -0.995 -1.710 0.500 RESID 38 (M): 4.746 0.899 ----- -0.466 2.321 0.443 RESID 39 (E): 1.413 0.980 ----- -2.145 4.788 0.937 RESID 40 (L): -3.177 0.599 ----- -0.736 0.182 -0.591 RESID 41 (T): -2.056 0.302 ----- -0.650 -1.349 0.528 RESID 42 (D): -0.477 0.411 ----- -0.982 -0.779 0.213 RESID 43 (T): -2.039 0.909 ----- 0.244 0.715 0.482 RESID 44 (E): -2.769 -0.874 ----- -0.937 -0.024 -0.508 RESID 45 (L): -5.855 0.284 ----- -1.147 1.761 -1.070 RESID 46 (I): -2.416 0.269 ----- 1.509 4.274 -0.061 RESID 47 (L): -3.764 0.257 ----- -1.524 2.645 0.980 RESID 48 (Y): 0.758 0.310 ----- 0.025 1.856 0.857 RESID 49 (T): -1.592 0.361 ----- -0.730 0.680 0.617 RESID 50 (R): -0.728 -0.071 ----- -1.108 -0.504 -0.175 RESID 51 (K): 0.657 -0.338 ----- 0.440 -0.953 0.111 RESID 52 (R): -4.446 0.048 ----- -0.397 0.711 0.195 RESID 53 (D): 3.988 0.392 ----- -1.242 -0.305 0.256 RESID 54 (S): 1.496 0.619 ----- -2.291 2.886 0.161 RESID 55 (V): -1.673 0.053 ----- -2.879 0.548 -0.709 RESID 56 (K): 1.144 0.345 ----- -0.995 0.680 -0.369 RESID 57 (W): 1.124 -0.096 ----- 1.385 0.588 0.645 RESID 58 (H): -0.970 -0.713 ----- -0.038 -1.232 0.188 RESID 59 (Y): 1.052 0.103 ----- -0.101 -1.726 -0.684 RESID 60 (L): -2.798 -0.161 ----- 0.835 0.224 1.302 RESID 61 (C): -1.655 0.663 ----- -0.858 -2.709 0.846 RESID 62 (L): -1.014 0.469 ----- -1.474 0.838 0.218 RESID 63 (R): 1.223 ----- ----- ----- ----- 0.431 RESID 64 (R): -6.169 0.804 ----- -1.646 3.103 -0.144 RESID 65 (Y): -4.768 0.428 ----- 0.956 -1.291 -0.126 RESID 66 (G): -3.988 ----- ----- 2.355 ----- 0.244 RESID 67 (Y): -2.695 -0.011 ----- -1.439 1.999 0.102 RESID 68 (D): -6.154 -0.429 ----- 3.756 3.059 -0.464 RESID 69 (S): 1.670 -0.215 ----- ----- -2.628 0.476 RESID 70 (N): 4.104 0.603 ----- -2.220 -0.124 -0.225 RESID 71 (L): 1.480 0.655 ----- -0.603 1.252 0.278 RESID 72 (F): -6.034 0.109 ----- -0.144 1.245 -0.241 RESID 73 (S): 1.734 1.221 ----- -0.142 1.003 0.437 RESID 74 (F): 0.630 -0.034 ----- -0.173 0.421 0.355 RESID 75 (E): ----- 0.876 ----- -2.747 0.830 ----- RESID 76 (S): 0.553 0.082 ----- -0.007 3.947 1.108 RESID 77 (G): -4.668 ----- ----- 0.236 ----- -0.189 RESID 78 (R): -3.128 -0.593 ----- ----- ----- 2.281 RESID 79 (R): 1.297 0.123 ----- -1.259 -3.760 0.816 RESID 80 (C): -4.090 0.246 ----- -0.142 -1.221 -0.228 RESID 81 (Q): 2.122 0.155 ----- 0.660 -0.455 0.277 RESID 82 (T): -0.701 -0.210 ----- 1.860 1.760 0.235 RESID 83 (G): 3.979 ----- ----- -1.258 ----- 0.121 RESID 84 (Q): 3.966 ----- ----- ----- ----- 0.079 RESID 85 (G): 7.401 ----- ----- ----- ----- 0.199 RESID 86 (I): -2.237 0.025 ----- -2.454 1.708 -0.349 RESID 87 (F): -5.834 0.032 ----- 0.143 0.348 -0.472 RESID 88 (A): -3.918 1.319 ----- 0.544 1.323 1.125 RESID 89 (F): 0.056 0.573 ----- -0.094 0.641 0.461 RESID 90 (K): -1.879 0.964 ----- -1.649 2.162 0.944 RESID 91 (C): 2.937 0.142 ----- 1.277 -0.740 1.421 RESID 92 (A): ----- 0.276 ----- 0.534 -0.597 ----- RESID 93 (R): -1.052 0.822 ----- 0.907 2.821 0.384 RESID 94 (A): -1.769 -0.453 ----- -0.554 -0.757 -0.792 RESID 95 (E): -1.850 -0.436 ----- -0.553 1.409 -0.243 RESID 96 (E): -1.135 -0.081 ----- 0.552 0.933 -0.396 RESID 97 (L): 2.582 -1.135 ----- 0.256 -0.918 -0.784 RESID 98 (F): -0.688 -0.521 ----- 0.086 ----- -1.071 RESID 99 (N): -1.438 -0.006 ----- -0.137 -0.931 0.371 RESID 100 (M): 1.776 -0.160 ----- -0.274 -0.545 -0.177 RESID 101 (L): 0.927 -0.485 ----- -0.685 -0.294 -0.643 RESID 102 (Q): -0.603 -0.158 ----- -0.499 0.335 -0.220 RESID 103 (E): -1.320 -0.171 ----- 0.139 -0.423 -0.756 RESID 104 (I): -1.088 -0.032 ----- -0.958 0.182 -0.824 RESID 105 (M): -0.775 -0.157 ----- -2.438 ----- -0.413 RESID 106 (Q): -0.672 0.029 ----- -1.682 -0.514 0.460 RESID 107 (N): 2.776 0.029 ----- -1.257 -0.691 -0.769 RESID 108 (N): 1.785 -0.088 ----- -1.392 -2.014 -0.252 RESID 109 (S): 3.087 0.355 ----- -2.922 0.203 0.259 RESID 110 (I): 1.818 0.493 ----- -1.253 1.385 0.062 RESID 111 (N): -0.349 -0.214 ----- 0.275 -2.456 -0.056 RESID 112 (V): -4.343 -0.253 ----- 0.270 2.615 -0.755 RESID 113 (V): -0.619 0.587 ----- -3.242 0.429 -0.083 RESID 114 (E): 4.854 0.041 ----- -0.956 -0.145 0.343 RESID 115 (E): -0.419 -0.030 ----- 0.068 -0.943 -0.027 RESID 116 (P): ----- -0.021 ----- 0.309 1.880 ----- RESID 117 (V): 7.397 0.326 ----- -0.422 0.949 0.209 RESID 118 (V): -2.718 0.215 ----- ----- ----- -0.310 RESID 119 (E): -0.828 ----- ----- ----- ----- 0.091 RESID 120 (R): ----- 0.121 ----- -0.720 1.479 ----- RESID 121 (N): 1.979 0.001 ----- ----- ----- -0.090 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 107 Average Difference: 0.620 +/- 3.149 ppm DATA CS_STAT_INFO HA RMS: 0.496 ppm Count: 117 Average Difference: -0.137 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 105 Average Difference: 0.430 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.662 ppm Count: 96 Average Difference: -0.359 +/- 1.631 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 107 Average Difference: -0.120 +/- 0.590 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.773 -0.154 RESID 9 (H): CA 56.148 56.148 56.195 -0.047 RESID 9 (H): CB 29.609 29.609 30.155 -0.546 RESID 10 (M): N 120.964 120.964 116.700 4.264 RESID 10 (M): HA 4.395 4.395 4.001 0.394 RESID 10 (M): CA 55.153 55.153 58.450 -3.297 RESID 10 (M): CB 32.293 32.293 31.525 0.768 RESID 10 (M): H 8.274 8.274 8.763 -0.489 RESID 11 (D): N 120.989 120.989 118.434 2.555 RESID 11 (D): HA 4.746 4.746 4.737 0.009 RESID 11 (D): CA 54.200 54.200 55.008 -0.808 RESID 11 (D): CB 40.200 40.200 42.265 -2.065 RESID 11 (D): H 8.281 8.281 8.102 0.179 RESID 12 (T): N 113.244 113.244 114.386 -1.142 RESID 12 (T): HA 4.312 4.312 4.346 -0.034 RESID 12 (T): CA 61.218 61.218 62.035 -0.817 RESID 12 (T): CB 69.316 69.316 67.141 2.175 RESID 12 (T): H 7.979 7.979 7.973 0.006 RESID 13 (V): N 123.579 123.579 123.651 -0.072 RESID 13 (V): HA 4.404 4.404 4.271 0.133 RESID 13 (V): CA 59.234 59.234 60.825 -1.591 RESID 13 (V): CB 32.299 32.299 32.133 0.166 RESID 13 (V): H 8.021 8.021 7.832 0.189 RESID 14 (P): HA 4.427 4.427 4.461 -0.034 RESID 14 (P): CA 62.900 62.900 62.617 0.283 RESID 14 (P): CB 31.790 31.790 32.399 -0.609 RESID 15 (D): N 120.556 120.556 117.073 3.483 RESID 15 (D): HA 4.452 4.452 4.319 0.133 RESID 15 (D): CA 54.421 54.421 56.027 -1.606 RESID 15 (D): CB 40.558 40.558 40.936 -0.378 RESID 15 (D): H 8.471 8.471 8.339 0.132 RESID 16 (N): N 116.991 116.991 112.163 4.828 RESID 16 (N): HA 4.604 4.604 4.609 -0.005 RESID 16 (N): CA 52.282 52.282 52.719 -0.437 RESID 16 (N): CB 37.731 37.731 39.781 -2.050 RESID 16 (N): H 8.111 8.111 7.675 0.436 RESID 17 (H): N 119.335 119.335 116.831 2.504 RESID 17 (H): HA 4.412 4.412 4.645 -0.233 RESID 17 (H): CA 56.436 56.436 55.873 0.563 RESID 17 (H): CB 30.009 30.009 32.060 -2.051 RESID 17 (H): H 8.014 8.014 8.306 -0.292 RESID 18 (R): N 122.269 122.269 120.822 1.447 RESID 18 (R): HA 3.983 3.983 4.034 -0.051 RESID 18 (R): CA 57.419 57.419 58.061 -0.642 RESID 18 (R): CB 29.781 29.781 30.282 -0.501 RESID 18 (R): H 8.209 8.209 8.746 -0.537 RESID 19 (N): N 114.495 114.495 113.501 0.994 RESID 19 (N): HA 4.715 4.715 4.203 0.512 RESID 19 (N): CA 52.723 52.723 54.162 -1.439 RESID 19 (N): CB 38.034 38.034 38.318 -0.284 RESID 19 (N): H 8.565 8.565 8.252 0.313 RESID 20 (K): N 117.932 117.932 121.294 -3.362 RESID 20 (K): HA 5.257 5.257 4.244 1.013 RESID 20 (K): CA 54.736 54.736 55.574 -0.838 RESID 20 (K): CB 35.015 35.015 31.332 3.683 RESID 20 (K): H 7.040 7.040 7.786 -0.746 RESID 21 (F): N 120.620 120.620 126.091 -5.471 RESID 21 (F): HA 4.509 4.509 4.636 -0.127 RESID 21 (F): CA 55.921 55.921 54.623 1.298 RESID 21 (F): CB 42.198 42.198 41.574 0.624 RESID 21 (F): H 9.389 9.389 8.101 1.288 RESID 22 (K): N 125.637 125.637 126.336 -0.699 RESID 22 (K): HA 4.737 4.737 4.447 0.290 RESID 22 (K): CA 56.972 56.972 56.438 0.534 RESID 22 (K): CB 31.306 31.306 31.717 -0.411 RESID 22 (K): H 9.258 9.258 8.984 0.274 RESID 23 (V): N 118.282 118.282 120.045 -1.763 RESID 23 (V): HA 5.627 5.627 4.541 1.086 RESID 23 (V): CA 58.385 58.385 59.123 -0.738 RESID 23 (V): CB 36.516 36.516 34.620 1.896 RESID 23 (V): H 8.672 8.672 8.675 -0.003 RESID 24 (I): N 120.397 120.397 118.905 1.492 RESID 24 (I): HA 4.813 4.813 4.484 0.329 RESID 24 (I): CA 60.161 60.161 59.941 0.221 RESID 24 (I): CB 42.068 42.068 39.621 2.447 RESID 24 (I): H 8.824 8.824 8.284 0.540 RESID 25 (N): N 127.655 127.655 126.518 1.137 RESID 25 (N): HA 4.501 4.501 4.745 -0.244 RESID 25 (N): CA 54.201 54.201 53.353 0.848 RESID 25 (N): CB 39.520 39.520 38.504 1.016 RESID 25 (N): H 9.232 9.232 8.596 0.636 RESID 26 (V): N 116.322 116.322 115.847 0.475 RESID 26 (V): HA 5.542 5.542 5.255 0.287 RESID 26 (V): CA 57.772 57.772 59.560 -1.788 RESID 26 (V): CB 35.270 35.270 34.550 0.720 RESID 26 (V): H 7.680 7.680 7.574 0.106 RESID 27 (D): N 117.000 117.000 126.073 -9.073 RESID 27 (D): HA 4.093 4.093 4.913 -0.820 RESID 27 (D): CA 50.962 50.962 53.882 -2.920 RESID 27 (D): H 7.500 7.500 8.045 -0.545 RESID 28 (D): N 112.540 112.540 122.626 -10.086 RESID 28 (D): HA 4.171 4.171 4.323 -0.152 RESID 28 (D): CA 56.298 56.298 56.041 0.257 RESID 28 (D): CB 40.084 40.084 40.762 -0.678 RESID 28 (D): H 7.922 7.922 8.946 -1.024 RESID 29 (D): N 115.319 115.319 116.467 -1.148 RESID 29 (D): HA 4.745 4.745 4.656 0.089 RESID 29 (D): CA 53.451 53.451 53.979 -0.528 RESID 29 (D): CB 42.004 42.004 41.703 0.301 RESID 29 (D): H 7.809 7.809 8.208 -0.399 RESID 30 (G): N 108.887 108.887 108.606 0.281 RESID 30 (G): CA 44.489 44.489 45.411 -0.922 RESID 30 (G): H 8.196 8.196 8.341 -0.145 RESID 31 (N): N 119.906 119.906 118.085 1.821 RESID 31 (N): HA 4.483 4.483 4.761 -0.278 RESID 31 (N): CA 53.201 53.201 51.509 1.692 RESID 31 (N): CB 37.611 37.611 39.463 -1.852 RESID 31 (N): H 8.643 8.643 7.954 0.689 RESID 32 (E): N 119.114 119.114 125.598 -6.484 RESID 32 (E): HA 3.899 3.899 4.111 -0.212 RESID 32 (E): CA 57.461 57.461 57.309 0.152 RESID 32 (E): H 8.525 8.525 8.964 -0.439 RESID 33 (L): N 126.117 126.117 125.136 0.981 RESID 33 (L): HA 4.609 4.609 4.341 0.268 RESID 33 (L): CA 52.925 52.925 53.356 -0.431 RESID 33 (L): CB 40.756 40.756 40.274 0.482 RESID 33 (L): H 8.817 8.817 8.242 0.575 RESID 34 (G): N 108.970 108.970 106.353 2.617 RESID 34 (G): CA 44.989 44.989 44.616 0.373 RESID 34 (G): H 8.228 8.228 7.691 0.537 RESID 35 (S): N 118.388 118.388 118.270 0.118 RESID 35 (S): HA 5.465 5.465 4.917 0.548 RESID 35 (S): CA 57.205 57.205 56.981 0.224 RESID 35 (S): CB 65.393 65.393 64.868 0.525 RESID 35 (S): H 8.776 8.776 8.284 0.492 RESID 36 (G): N 109.081 109.081 109.705 -0.624 RESID 36 (G): CA 45.485 45.485 43.322 2.163 RESID 36 (G): H 9.013 9.013 8.376 0.637 RESID 37 (I): N 121.560 121.560 119.055 2.505 RESID 37 (I): HA 5.104 5.104 4.661 0.443 RESID 37 (I): CA 58.122 58.122 59.367 -1.245 RESID 37 (I): CB 40.465 40.465 41.281 -0.816 RESID 37 (I): H 8.779 8.779 8.573 0.206 RESID 38 (M): N 128.553 128.553 122.355 6.198 RESID 38 (M): HA 5.735 5.735 4.903 0.832 RESID 38 (M): CA 53.008 53.008 53.723 -0.715 RESID 38 (M): CB 36.446 36.446 34.660 1.786 RESID 38 (M): H 9.827 9.827 9.358 0.469 RESID 39 (E): N 129.378 129.378 127.673 1.705 RESID 39 (E): HA 5.500 5.500 4.530 0.970 RESID 39 (E): CA 53.455 53.455 55.543 -2.088 RESID 39 (E): CB 34.536 34.536 29.668 4.868 RESID 39 (E): H 10.160 10.160 9.102 1.058 RESID 40 (L): N 127.174 127.174 130.699 -3.525 RESID 40 (L): HA 5.078 5.078 4.449 0.629 RESID 40 (L): CA 54.440 54.440 54.332 0.108 RESID 40 (L): CB 42.013 42.013 41.027 0.986 RESID 40 (L): H 8.334 8.334 8.646 -0.312 RESID 41 (T): N 115.971 115.971 115.332 0.639 RESID 41 (T): HA 5.012 5.012 4.476 0.536 RESID 41 (T): CA 59.113 59.113 59.691 -0.578 RESID 41 (T): CB 69.295 69.295 70.680 -1.385 RESID 41 (T): H 8.682 8.682 7.864 0.818 RESID 42 (D): N 117.467 117.467 118.009 -0.542 RESID 42 (D): HA 4.615 4.615 4.197 0.418 RESID 42 (D): CA 56.692 56.692 57.997 -1.305 RESID 42 (D): CB 39.791 39.791 40.551 -0.760 RESID 42 (D): H 8.794 8.794 8.661 0.133 RESID 43 (T): N 104.010 104.010 105.315 -1.305 RESID 43 (T): HA 4.412 4.412 3.462 0.950 RESID 43 (T): CA 61.601 61.601 61.654 -0.052 RESID 43 (T): CB 71.362 71.362 70.781 0.581 RESID 43 (T): H 7.763 7.763 7.353 0.410 RESID 44 (E): N 118.980 118.980 122.087 -3.107 RESID 44 (E): HA 4.170 4.170 4.938 -0.768 RESID 44 (E): CA 53.940 53.940 54.740 -0.800 RESID 44 (E): CB 33.487 33.487 32.702 0.785 RESID 44 (E): H 7.263 7.263 7.530 -0.267 RESID 45 (L): N 122.138 122.138 127.841 -5.703 RESID 45 (L): HA 4.972 4.972 4.796 0.176 RESID 45 (L): CA 53.721 53.721 54.548 -0.827 RESID 45 (L): CB 44.238 44.238 42.441 1.797 RESID 45 (L): H 8.314 8.314 9.283 -0.969 RESID 46 (I): N 124.244 124.244 126.037 -1.793 RESID 46 (I): HA 4.724 4.724 4.426 0.298 RESID 46 (I): CA 60.310 60.310 60.377 -0.067 RESID 46 (I): CB 40.490 40.490 36.670 3.820 RESID 46 (I): H 9.154 9.154 9.000 0.154 RESID 47 (L): N 127.510 127.510 131.748 -4.238 RESID 47 (L): HA 5.266 5.266 4.902 0.364 RESID 47 (L): CA 52.706 52.706 54.097 -1.391 RESID 47 (L): CB 45.736 45.736 42.762 2.974 RESID 47 (L): H 9.378 9.378 8.594 0.784 RESID 48 (Y): N 128.014 128.014 127.271 0.743 RESID 48 (Y): HA 5.034 5.034 4.716 0.318 RESID 48 (Y): CA 56.437 56.437 56.254 0.183 RESID 48 (Y): CB 38.791 38.791 36.858 1.933 RESID 48 (Y): H 9.724 9.724 8.765 0.959 RESID 49 (T): N 115.097 115.097 117.257 -2.160 RESID 49 (T): HA 4.813 4.813 4.476 0.337 RESID 49 (T): CA 60.349 60.349 61.142 -0.793 RESID 49 (T): CB 70.967 70.967 70.272 0.695 RESID 49 (T): H 8.659 8.659 7.930 0.729 RESID 50 (R): N 120.411 120.411 120.260 0.151 RESID 50 (R): HA 4.199 4.199 4.219 -0.020 RESID 50 (R): CA 57.447 57.447 58.614 -1.167 RESID 50 (R): CB 29.774 29.774 30.075 -0.300 RESID 50 (R): H 8.649 8.649 8.869 -0.220 RESID 51 (K): N 117.579 117.579 117.552 0.027 RESID 51 (K): HA 4.163 4.163 4.481 -0.318 RESID 51 (K): CA 56.678 56.678 56.161 0.517 RESID 51 (K): CB 31.357 31.357 32.967 -1.610 RESID 51 (K): H 8.406 8.406 8.020 0.386 RESID 52 (R): N 116.662 116.662 121.650 -4.988 RESID 52 (R): HA 4.442 4.442 4.247 0.195 RESID 52 (R): CA 55.305 55.305 56.933 -1.628 RESID 52 (R): CB 30.750 30.750 29.840 0.910 RESID 52 (R): H 7.973 7.973 7.994 -0.021 RESID 53 (D): N 119.760 119.760 115.070 4.690 RESID 53 (D): HA 4.760 4.760 4.390 0.370 RESID 53 (D): CA 53.891 53.891 54.812 -0.921 RESID 53 (D): CB 41.007 41.007 41.369 -0.362 RESID 53 (D): H 8.066 8.066 7.794 0.272 RESID 54 (S): N 116.756 116.756 115.199 1.557 RESID 54 (S): HA 4.891 4.891 4.256 0.635 RESID 54 (S): CA 57.072 57.072 59.212 -2.140 RESID 54 (S): CB 64.473 64.473 62.093 2.380 RESID 54 (S): H 8.477 8.477 8.267 0.210 RESID 55 (V): N 122.716 122.716 126.364 -3.648 RESID 55 (V): HA 3.948 3.948 3.907 0.041 RESID 55 (V): CA 60.456 60.456 63.149 -2.693 RESID 55 (V): CB 33.538 33.538 32.917 0.621 RESID 55 (V): H 8.334 8.334 9.161 -0.827 RESID 56 (K): N 121.568 121.568 119.748 1.820 RESID 56 (K): HA 5.271 5.271 4.989 0.282 RESID 56 (K): CA 53.691 53.691 54.666 -0.975 RESID 56 (K): CB 35.803 35.803 35.349 0.454 RESID 56 (K): H 7.501 7.501 7.902 -0.401 RESID 57 (W): N 123.638 123.638 122.131 1.507 RESID 57 (W): HA 4.665 4.665 4.805 -0.140 RESID 57 (W): CA 57.762 57.762 56.460 1.302 RESID 57 (W): CB 31.550 31.550 31.068 0.482 RESID 57 (W): H 9.453 9.453 8.752 0.701 RESID 58 (H): N 125.312 125.312 126.316 -1.004 RESID 58 (H): HA 4.539 4.539 5.111 -0.572 RESID 58 (H): CA 57.184 57.184 57.359 -0.175 RESID 58 (H): CB 30.325 30.325 31.367 -1.042 RESID 58 (H): H 9.024 9.024 8.768 0.256 RESID 59 (Y): N 126.691 126.691 125.763 0.928 RESID 59 (Y): HA 4.352 4.352 4.232 0.120 RESID 59 (Y): CA 59.699 59.699 59.825 -0.126 RESID 59 (Y): CB 36.527 36.527 38.248 -1.721 RESID 59 (Y): H 8.079 8.079 8.807 -0.728 RESID 60 (L): N 114.859 114.859 117.727 -2.868 RESID 60 (L): HA 4.237 4.237 4.348 -0.111 RESID 60 (L): CA 56.099 56.099 55.425 0.674 RESID 60 (L): CB 40.554 40.554 40.197 0.357 RESID 60 (L): H 9.307 9.307 7.982 1.325 RESID 61 (C): N 114.415 114.415 115.979 -1.564 RESID 61 (C): HA 5.246 5.246 4.584 0.662 RESID 61 (C): CA 57.433 57.433 58.314 -0.881 RESID 61 (C): CB 28.066 28.066 30.920 -2.854 RESID 61 (C): H 8.421 8.421 7.575 0.846 RESID 62 (L): N 122.413 122.413 123.429 -1.016 RESID 62 (L): HA 4.747 4.747 4.255 0.492 RESID 62 (L): CA 54.438 54.438 56.040 -1.602 RESID 62 (L): CB 41.039 41.039 40.182 0.857 RESID 62 (L): H 7.702 7.702 7.380 0.322 RESID 63 (R): N 122.839 122.839 122.743 0.096 RESID 63 (R): H 9.301 9.301 9.036 0.265 RESID 64 (R): N 111.512 111.512 114.883 -3.371 RESID 64 (R): HA 5.486 5.486 4.637 0.849 RESID 64 (R): CA 53.645 53.645 54.865 -1.220 RESID 64 (R): CB 35.005 35.005 33.492 1.513 RESID 64 (R): H 7.457 7.457 7.615 -0.158 RESID 65 (Y): N 115.127 115.127 114.516 0.611 RESID 65 (Y): HA 5.540 5.540 5.180 0.360 RESID 65 (Y): CA 56.189 56.189 57.133 -0.944 RESID 65 (Y): CB 39.514 39.514 40.207 -0.693 RESID 65 (Y): H 8.340 8.340 8.422 -0.082 RESID 66 (G): N 104.938 104.938 108.723 -3.785 RESID 66 (G): CA 45.900 45.900 43.559 2.341 RESID 66 (G): H 8.950 8.950 8.655 0.295 RESID 67 (Y): N 117.143 117.143 119.881 -2.738 RESID 67 (Y): HA 5.562 5.562 5.519 0.043 RESID 67 (Y): CA 55.485 55.485 56.845 -1.360 RESID 67 (Y): CB 43.347 43.347 41.583 1.764 RESID 67 (Y): H 8.022 8.022 7.924 0.098 RESID 68 (D): N 119.290 119.290 128.261 -8.971 RESID 68 (D): HA 3.830 3.830 4.172 -0.342 RESID 68 (D): CA 55.442 55.442 53.605 1.837 RESID 68 (D): CB 46.016 46.016 42.118 3.898 RESID 68 (D): H 8.656 8.656 8.955 -0.299 RESID 69 (S): N 119.561 119.561 120.661 -1.100 RESID 69 (S): HA 4.040 4.040 4.116 -0.076 RESID 69 (S): CB 59.170 59.170 62.080 -2.910 RESID 69 (S): H 8.957 8.957 8.597 0.360 RESID 70 (N): N 119.438 119.438 110.940 8.498 RESID 70 (N): HA 5.132 5.132 4.473 0.658 RESID 70 (N): CA 51.988 51.988 54.437 -2.449 RESID 70 (N): CB 37.278 37.278 36.816 0.462 RESID 70 (N): H 8.502 8.502 8.814 -0.312 RESID 71 (L): N 120.481 120.481 119.844 0.637 RESID 71 (L): HA 5.565 5.565 4.805 0.760 RESID 71 (L): CA 53.451 53.451 53.953 -0.502 RESID 71 (L): CB 45.736 45.736 43.489 2.248 RESID 71 (L): H 8.807 8.807 7.692 1.115 RESID 72 (F): N 120.815 120.815 127.252 -6.437 RESID 72 (F): HA 5.527 5.527 5.430 0.097 RESID 72 (F): CA 55.184 55.184 55.399 -0.215 RESID 72 (F): CB 43.863 43.863 42.541 1.321 RESID 72 (F): H 9.439 9.439 9.721 -0.282 RESID 73 (S): N 120.270 120.270 118.782 1.488 RESID 73 (S): HA 5.387 5.387 4.367 1.020 RESID 73 (S): CA 54.994 54.994 55.090 -0.096 RESID 73 (S): CB 66.409 66.409 65.531 0.878 RESID 73 (S): H 8.597 8.597 8.142 0.455 RESID 74 (F): N 117.157 117.157 116.025 1.132 RESID 74 (F): HA 5.261 5.261 5.202 0.059 RESID 74 (F): CA 55.699 55.699 56.060 -0.361 RESID 74 (F): CB 41.903 41.903 41.266 0.637 RESID 74 (F): H 8.050 8.050 7.697 0.353 RESID 75 (E): HA 5.736 5.736 5.026 0.710 RESID 75 (E): CA 51.709 51.709 54.321 -2.611 RESID 75 (E): CB 31.820 31.820 31.628 0.192 RESID 76 (S): N 123.656 123.656 123.044 0.612 RESID 76 (S): HA 5.243 5.243 5.217 0.026 RESID 76 (S): CA 56.906 56.906 56.904 0.002 RESID 76 (S): CB 67.886 67.886 64.144 3.743 RESID 76 (S): H 9.930 9.930 8.957 0.973 RESID 77 (G): N 105.906 105.906 112.909 -7.003 RESID 77 (G): CA 45.000 45.000 45.763 -0.763 RESID 77 (G): H 8.939 8.939 9.088 -0.149 RESID 78 (R): N 114.676 114.676 119.805 -5.129 RESID 78 (R): HA 4.017 4.017 4.548 -0.531 RESID 78 (R): H 9.680 9.680 7.995 1.685 RESID 79 (R): N 121.801 121.801 119.412 2.389 RESID 79 (R): HA 4.573 4.573 4.248 0.325 RESID 79 (R): CA 54.928 54.928 57.119 -2.191 RESID 79 (R): CB 27.070 27.070 30.540 -3.470 RESID 79 (R): H 9.389 9.389 8.576 0.813 RESID 80 (C): N 113.901 113.901 119.147 -5.246 RESID 80 (C): HA 4.888 4.888 4.612 0.276 RESID 80 (C): CA 55.965 55.965 56.842 -0.877 RESID 80 (C): CB 29.598 29.598 30.724 -1.126 RESID 80 (C): H 7.994 7.994 8.158 -0.164 RESID 81 (Q): N 122.839 122.839 124.398 -1.559 RESID 81 (Q): HA 4.096 4.096 3.888 0.208 RESID 81 (Q): CA 58.939 58.939 59.165 -0.226 RESID 81 (Q): CB 28.340 28.340 28.931 -0.591 RESID 81 (Q): H 8.950 8.950 8.863 0.087 RESID 82 (T): N 107.297 107.297 107.092 0.205 RESID 82 (T): HA 4.207 4.207 4.407 -0.200 RESID 82 (T): CA 63.147 63.147 60.954 2.193 RESID 82 (T): CB 70.591 70.591 68.188 2.403 RESID 82 (T): H 8.345 8.345 8.038 0.307 RESID 83 (G): N 112.681 112.681 109.348 3.333 RESID 83 (G): CA 43.994 43.994 45.857 -1.863 RESID 83 (G): H 7.820 7.820 7.740 0.080 RESID 84 (Q): N 119.972 119.972 116.451 3.521 RESID 84 (Q): H 8.622 8.622 8.801 -0.179 RESID 85 (G): N 111.040 111.040 104.456 6.584 RESID 85 (G): H 8.056 8.056 8.046 0.010 RESID 86 (I): N 121.645 121.645 124.359 -2.714 RESID 86 (I): HA 4.286 4.286 4.544 -0.258 RESID 86 (I): CA 60.162 60.162 62.198 -2.036 RESID 86 (I): CB 38.542 38.542 36.766 1.776 RESID 86 (I): H 8.021 8.021 8.164 -0.143 RESID 87 (F): N 123.890 123.890 129.946 -6.056 RESID 87 (F): HA 4.626 4.626 4.563 0.063 RESID 87 (F): CA 54.944 54.944 54.301 0.643 RESID 87 (F): CB 42.003 42.003 41.136 0.866 RESID 87 (F): H 8.476 8.476 8.708 -0.232 RESID 88 (A): N 124.824 124.824 128.999 -4.175 RESID 88 (A): HA 5.281 5.281 4.013 1.268 RESID 88 (A): CA 50.204 50.204 49.641 0.563 RESID 88 (A): CB 22.335 22.335 20.996 1.339 RESID 88 (A): H 9.149 9.149 8.037 1.112 RESID 89 (F): N 118.047 118.047 119.135 -1.088 RESID 89 (F): HA 5.445 5.445 4.900 0.545 RESID 89 (F): CA 55.705 55.705 55.797 -0.092 RESID 89 (F): CB 43.496 43.496 42.710 0.786 RESID 89 (F): H 9.423 9.423 9.010 0.413 RESID 90 (K): N 122.937 122.937 125.154 -2.217 RESID 90 (K): HA 5.505 5.505 4.509 0.996 RESID 90 (K): CA 54.828 54.828 56.405 -1.577 RESID 90 (K): CB 34.013 34.013 31.733 2.280 RESID 90 (K): H 9.943 9.943 9.019 0.924 RESID 91 (C): N 126.115 126.115 122.782 3.333 RESID 91 (C): HA 4.753 4.753 4.559 0.194 RESID 91 (C): CA 58.175 58.175 57.203 0.972 RESID 91 (C): CB 28.809 28.809 29.707 -0.898 RESID 91 (C): H 9.689 9.689 8.316 1.373 RESID 92 (A): HA 4.431 4.431 4.440 -0.009 RESID 92 (A): CA 54.710 54.710 53.689 1.021 RESID 92 (A): CB 17.863 17.863 18.617 -0.754 RESID 93 (R): N 117.248 117.248 117.329 -0.081 RESID 93 (R): HA 5.012 5.012 4.310 0.702 RESID 93 (R): CA 53.957 53.957 54.404 -0.447 RESID 93 (R): CB 30.803 30.803 28.825 1.978 RESID 93 (R): H 7.964 7.964 7.387 0.577 RESID 94 (A): N 122.369 122.369 124.445 -2.076 RESID 94 (A): HA 3.523 3.523 3.992 -0.469 RESID 94 (A): CA 55.971 55.971 56.581 -0.610 RESID 94 (A): CB 18.096 18.096 18.830 -0.734 RESID 94 (A): H 7.310 7.310 8.371 -1.061 RESID 95 (E): N 116.205 116.205 118.970 -2.765 RESID 95 (E): HA 2.480 2.480 2.522 -0.042 RESID 95 (E): CA 58.696 58.696 59.123 -0.427 RESID 95 (E): CB 29.061 29.061 27.770 1.291 RESID 95 (E): H 8.376 8.376 8.451 -0.075 RESID 96 (E): N 119.188 119.188 120.058 -0.870 RESID 96 (E): HA 3.967 3.967 4.079 -0.112 RESID 96 (E): CA 58.900 58.900 58.776 0.124 RESID 96 (E): CB 30.030 30.030 29.136 0.894 RESID 96 (E): H 7.418 7.418 7.827 -0.409 RESID 97 (L): N 123.654 123.654 121.069 2.585 RESID 97 (L): HA 3.014 3.014 4.153 -1.139 RESID 97 (L): CA 58.719 58.719 58.468 0.251 RESID 97 (L): CB 41.013 41.013 41.926 -0.913 RESID 97 (L): H 7.847 7.847 8.649 -0.802 RESID 98 (F): N 118.746 118.746 119.403 -0.657 RESID 98 (F): HA 3.793 3.793 4.300 -0.507 RESID 98 (F): CA 61.696 61.696 61.469 0.227 RESID 98 (F): H 8.076 8.076 8.999 -0.923 RESID 99 (N): N 117.017 117.017 118.505 -1.488 RESID 99 (N): HA 4.220 4.220 4.207 0.013 RESID 99 (N): CA 55.466 55.466 55.844 -0.378 RESID 99 (N): CB 37.281 37.281 38.496 -1.215 RESID 99 (N): H 8.622 8.622 7.895 0.727 RESID 100 (M): N 121.914 121.914 119.975 1.939 RESID 100 (M): HA 4.061 4.061 4.019 0.042 RESID 100 (M): CA 58.699 58.699 59.044 -0.345 RESID 100 (M): CB 32.048 32.048 32.642 -0.594 RESID 100 (M): H 8.316 8.316 8.294 0.022 RESID 101 (L): N 121.094 121.094 120.535 0.559 RESID 101 (L): HA 3.580 3.580 4.078 -0.498 RESID 101 (L): CA 57.426 57.426 58.060 -0.634 RESID 101 (L): CB 41.100 41.100 41.412 -0.312 RESID 101 (L): H 8.047 8.047 8.762 -0.715 RESID 102 (Q): N 116.417 116.417 117.351 -0.934 RESID 102 (Q): HA 3.914 3.914 4.102 -0.188 RESID 102 (Q): CA 58.446 58.446 58.853 -0.407 RESID 102 (Q): CB 28.687 28.687 28.197 0.490 RESID 102 (Q): H 8.195 8.195 8.526 -0.331 RESID 103 (E): N 119.096 119.096 120.048 -0.952 RESID 103 (E): HA 3.908 3.908 4.102 -0.194 RESID 103 (E): CA 58.917 58.917 58.821 0.097 RESID 103 (E): CB 29.061 29.061 29.459 -0.398 RESID 103 (E): H 7.635 7.635 8.324 -0.689 RESID 104 (I): N 120.803 120.803 121.590 -0.787 RESID 104 (I): HA 3.601 3.601 3.597 0.004 RESID 104 (I): CA 64.710 64.710 65.568 -0.858 RESID 104 (I): CB 38.050 38.050 37.818 0.232 RESID 104 (I): H 7.965 7.965 8.809 -0.844 RESID 105 (M): N 117.016 117.016 118.514 -1.498 RESID 105 (M): HA 4.020 4.020 4.144 -0.124 RESID 105 (M): CA 57.384 57.384 59.721 -2.337 RESID 105 (M): H 8.145 8.145 8.622 -0.477 RESID 106 (Q): N 116.150 116.150 117.198 -1.048 RESID 106 (Q): HA 4.203 4.203 4.125 0.078 RESID 106 (Q): CA 56.641 56.641 58.715 -2.074 RESID 106 (Q): CB 28.113 28.113 28.484 -0.371 RESID 106 (Q): H 7.930 7.930 8.015 -0.085 RESID 107 (N): N 117.360 117.360 116.226 1.134 RESID 107 (N): HA 4.720 4.720 4.719 0.001 RESID 107 (N): CA 53.497 53.497 55.001 -1.504 RESID 107 (N): CB 38.559 38.559 39.336 -0.777 RESID 107 (N): H 7.872 7.872 8.490 -0.618 RESID 108 (N): N 118.611 118.611 117.403 1.208 RESID 108 (N): HA 4.760 4.760 4.857 -0.097 RESID 108 (N): CA 52.700 52.700 53.835 -1.135 RESID 108 (N): CB 38.518 38.518 39.415 -0.897 RESID 108 (N): H 8.144 8.144 8.443 -0.299 RESID 109 (S): N 115.704 115.704 112.509 3.195 RESID 109 (S): HA 4.519 4.519 4.058 0.461 RESID 109 (S): CA 57.700 57.700 60.657 -2.957 RESID 109 (S): CB 63.150 63.150 62.474 0.677 RESID 109 (S): H 8.215 8.215 7.912 0.303 RESID 110 (I): N 121.954 121.954 121.341 0.613 RESID 110 (I): HA 4.212 4.212 3.785 0.427 RESID 110 (I): CA 60.886 60.886 62.225 -1.339 RESID 110 (I): CB 38.235 38.235 36.907 1.328 RESID 110 (I): H 8.061 8.061 7.813 0.248 RESID 111 (N): N 122.386 122.386 122.881 -0.495 RESID 111 (N): HA 4.782 4.782 4.986 -0.204 RESID 111 (N): CA 52.734 52.734 52.229 0.505 RESID 111 (N): CB 38.800 38.800 40.648 -1.848 RESID 111 (N): H 8.376 8.376 8.450 -0.074 RESID 112 (V): N 120.830 120.830 122.744 -1.914 RESID 112 (V): HA 4.185 4.185 3.976 0.209 RESID 112 (V): CA 61.660 61.660 63.255 -1.595 RESID 112 (V): CB 32.330 32.330 32.374 -0.044 RESID 112 (V): H 8.067 8.067 8.421 -0.354 RESID 113 (V): N 124.249 124.249 115.981 8.268 RESID 113 (V): HA 4.115 4.115 4.150 -0.035 RESID 113 (V): CA 61.450 61.450 61.806 -0.356 RESID 113 (V): CB 32.345 32.345 34.720 -2.375 RESID 113 (V): H 8.167 8.167 7.299 0.868 RESID 114 (E): N 125.288 125.288 118.494 6.794 RESID 114 (E): HA 4.309 4.309 4.075 0.234 RESID 114 (E): CA 55.690 55.690 57.169 -1.479 RESID 114 (E): CB 30.050 30.050 29.095 0.955 RESID 114 (E): H 8.405 8.405 8.337 0.068 RESID 115 (E): N 123.990 123.990 120.334 3.656 RESID 115 (E): HA 4.563 4.563 4.774 -0.211 RESID 115 (E): CA 53.725 53.725 54.365 -0.640 RESID 115 (E): CB 29.435 29.435 29.952 -0.517 RESID 115 (E): H 8.392 8.392 8.263 0.129 RESID 116 (P): HA 4.430 4.430 4.401 0.029 RESID 116 (P): CA 62.670 62.670 62.463 0.207 RESID 116 (P): CB 31.655 31.655 30.610 1.045 RESID 117 (V): N 121.339 121.339 117.015 4.324 RESID 117 (V): HA 4.076 4.076 3.748 0.328 RESID 117 (V): CA 61.990 61.990 61.854 0.136 RESID 117 (V): CB 31.820 31.820 31.802 0.018 RESID 117 (V): H 8.266 8.266 8.147 0.119 RESID 118 (V): N 124.762 124.762 128.064 -3.302 RESID 118 (V): HA 4.116 4.116 3.960 0.156 RESID 118 (V): H 8.202 8.202 8.405 -0.203 RESID 119 (E): N 125.304 125.304 125.600 -0.296 RESID 119 (E): H 8.479 8.479 8.380 0.099 RESID 120 (R): HA 4.395 4.395 4.344 0.051 RESID 120 (R): CA 55.350 55.350 55.712 -0.362 RESID 120 (R): CB 30.565 30.565 28.463 2.102 RESID 121 (N): N 120.465 120.465 119.189 1.276 RESID 121 (N): HA 4.754 4.754 4.762 -0.008 RESID 121 (N): H 8.536 8.536 8.231 0.305 N HA C CA CB H RESID 10 (M): 4.264 0.394 ----- -3.297 0.768 -0.489 RESID 11 (D): 2.555 0.009 ----- -0.808 -2.065 0.179 RESID 12 (T): -1.142 -0.034 ----- -0.817 2.175 0.006 RESID 13 (V): -0.072 0.133 ----- -1.591 0.166 0.189 RESID 14 (P): ----- -0.034 ----- 0.283 -0.609 ----- RESID 15 (D): 3.483 0.133 ----- -1.606 -0.378 0.132 RESID 16 (N): 4.828 -0.005 ----- -0.437 -2.050 0.436 RESID 17 (H): 2.504 -0.233 ----- 0.563 -2.051 -0.292 RESID 18 (R): 1.447 -0.051 ----- -0.642 -0.501 -0.537 RESID 19 (N): 0.994 0.512 ----- -1.439 -0.284 0.313 RESID 20 (K): -3.362 1.013 ----- -0.838 3.683 -0.746 RESID 21 (F): -5.471 -0.127 ----- 1.298 0.624 1.288 RESID 22 (K): -0.699 0.290 ----- 0.534 -0.411 0.274 RESID 23 (V): -1.763 1.086 ----- -0.738 1.896 -0.003 RESID 24 (I): 1.492 0.329 ----- 0.221 2.447 0.540 RESID 25 (N): 1.137 -0.244 ----- 0.848 1.016 0.636 RESID 26 (V): 0.475 0.287 ----- -1.788 0.720 0.106 RESID 27 (D): -9.073 -0.820 ----- -2.920 ----- -0.545 RESID 28 (D): -10.086 -0.152 ----- 0.257 -0.678 -1.024 RESID 29 (D): -1.148 0.089 ----- -0.528 0.301 -0.399 RESID 30 (G): 0.281 ----- ----- -0.922 ----- -0.145 RESID 31 (N): 1.821 -0.278 ----- 1.692 -1.852 0.689 RESID 32 (E): -6.484 -0.212 ----- 0.152 ----- -0.439 RESID 33 (L): 0.981 0.268 ----- -0.431 0.482 0.575 RESID 34 (G): 2.617 ----- ----- 0.373 ----- 0.537 RESID 35 (S): 0.118 0.548 ----- 0.224 0.525 0.492 RESID 36 (G): -0.624 ----- ----- 2.163 ----- 0.637 RESID 37 (I): 2.505 0.443 ----- -1.245 -0.816 0.206 RESID 38 (M): 6.198 0.832 ----- -0.715 1.786 0.469 RESID 39 (E): 1.705 0.970 ----- -2.088 4.868 1.058 RESID 40 (L): -3.525 0.629 ----- 0.108 0.986 -0.312 RESID 41 (T): 0.639 0.536 ----- -0.578 -1.385 0.818 RESID 42 (D): -0.542 0.418 ----- -1.305 -0.760 0.133 RESID 43 (T): -1.305 0.950 ----- -0.052 0.581 0.410 RESID 44 (E): -3.107 -0.768 ----- -0.800 0.785 -0.267 RESID 45 (L): -5.703 0.176 ----- -0.827 1.797 -0.969 RESID 46 (I): -1.793 0.298 ----- -0.067 3.820 0.154 RESID 47 (L): -4.238 0.364 ----- -1.391 2.974 0.784 RESID 48 (Y): 0.743 0.318 ----- 0.183 1.933 0.959 RESID 49 (T): -2.160 0.337 ----- -0.793 0.695 0.729 RESID 50 (R): 0.151 -0.020 ----- -1.167 -0.300 -0.220 RESID 51 (K): 0.027 -0.318 ----- 0.517 -1.610 0.386 RESID 52 (R): -4.988 0.195 ----- -1.628 0.910 -0.021 RESID 53 (D): 4.690 0.370 ----- -0.921 -0.362 0.272 RESID 54 (S): 1.557 0.635 ----- -2.140 2.380 0.210 RESID 55 (V): -3.648 0.041 ----- -2.693 0.621 -0.827 RESID 56 (K): 1.820 0.282 ----- -0.975 0.454 -0.401 RESID 57 (W): 1.507 -0.140 ----- 1.302 0.482 0.701 RESID 58 (H): -1.004 -0.572 ----- -0.175 -1.042 0.256 RESID 59 (Y): 0.928 0.120 ----- -0.126 -1.721 -0.728 RESID 60 (L): -2.868 -0.111 ----- 0.674 0.357 1.325 RESID 61 (C): -1.564 0.662 ----- -0.881 -2.854 0.846 RESID 62 (L): -1.016 0.492 ----- -1.602 0.857 0.322 RESID 63 (R): 0.096 ----- ----- ----- ----- 0.265 RESID 64 (R): -3.371 0.849 ----- -1.220 1.513 -0.158 RESID 65 (Y): 0.611 0.360 ----- -0.944 -0.693 -0.082 RESID 66 (G): -3.785 ----- ----- 2.341 ----- 0.295 RESID 67 (Y): -2.738 0.043 ----- -1.360 1.764 0.098 RESID 68 (D): -8.971 -0.342 ----- 1.837 3.898 -0.299 RESID 69 (S): -1.100 -0.076 ----- ----- -2.910 0.360 RESID 70 (N): 8.498 0.658 ----- -2.449 0.462 -0.312 RESID 71 (L): 0.637 0.760 ----- -0.502 2.248 1.115 RESID 72 (F): -6.437 0.097 ----- -0.215 1.321 -0.282 RESID 73 (S): 1.488 1.020 ----- -0.096 0.878 0.455 RESID 74 (F): 1.132 0.059 ----- -0.361 0.637 0.353 RESID 75 (E): ----- 0.710 ----- -2.611 0.192 ----- RESID 76 (S): 0.612 0.026 ----- 0.002 3.743 0.973 RESID 77 (G): -7.003 ----- ----- -0.763 ----- -0.149 RESID 78 (R): -5.129 -0.531 ----- ----- ----- 1.685 RESID 79 (R): 2.389 0.325 ----- -2.191 -3.470 0.813 RESID 80 (C): -5.246 0.276 ----- -0.877 -1.126 -0.164 RESID 81 (Q): -1.559 0.208 ----- -0.226 -0.591 0.087 RESID 82 (T): 0.205 -0.200 ----- 2.193 2.403 0.307 RESID 83 (G): 3.333 ----- ----- -1.863 ----- 0.080 RESID 84 (Q): 3.521 ----- ----- ----- ----- -0.179 RESID 85 (G): 6.584 ----- ----- ----- ----- 0.010 RESID 86 (I): -2.714 -0.258 ----- -2.036 1.776 -0.143 RESID 87 (F): -6.056 0.063 ----- 0.643 0.866 -0.232 RESID 88 (A): -4.175 1.268 ----- 0.563 1.339 1.112 RESID 89 (F): -1.088 0.545 ----- -0.092 0.786 0.413 RESID 90 (K): -2.217 0.996 ----- -1.577 2.280 0.924 RESID 91 (C): 3.333 0.194 ----- 0.972 -0.898 1.373 RESID 92 (A): ----- -0.009 ----- 1.021 -0.754 ----- RESID 93 (R): -0.081 0.702 ----- -0.447 1.978 0.577 RESID 94 (A): -2.076 -0.469 ----- -0.610 -0.734 -1.061 RESID 95 (E): -2.765 -0.042 ----- -0.427 1.291 -0.075 RESID 96 (E): -0.870 -0.112 ----- 0.124 0.894 -0.409 RESID 97 (L): 2.585 -1.139 ----- 0.251 -0.913 -0.802 RESID 98 (F): -0.657 -0.507 ----- 0.227 ----- -0.923 RESID 99 (N): -1.488 0.013 ----- -0.378 -1.215 0.727 RESID 100 (M): 1.939 0.042 ----- -0.345 -0.594 0.022 RESID 101 (L): 0.559 -0.498 ----- -0.634 -0.312 -0.715 RESID 102 (Q): -0.934 -0.188 ----- -0.407 0.490 -0.331 RESID 103 (E): -0.952 -0.194 ----- 0.097 -0.398 -0.689 RESID 104 (I): -0.787 0.004 ----- -0.858 0.232 -0.844 RESID 105 (M): -1.498 -0.124 ----- -2.337 ----- -0.477 RESID 106 (Q): -1.048 0.078 ----- -2.074 -0.371 -0.085 RESID 107 (N): 1.134 0.001 ----- -1.504 -0.777 -0.618 RESID 108 (N): 1.208 -0.097 ----- -1.135 -0.897 -0.299 RESID 109 (S): 3.195 0.461 ----- -2.957 0.677 0.303 RESID 110 (I): 0.613 0.427 ----- -1.339 1.328 0.248 RESID 111 (N): -0.495 -0.204 ----- 0.505 -1.848 -0.074 RESID 112 (V): -1.914 0.209 ----- -1.595 -0.044 -0.354 RESID 113 (V): 8.268 -0.035 ----- -0.356 -2.375 0.868 RESID 114 (E): 6.794 0.234 ----- -1.479 0.955 0.068 RESID 115 (E): 3.656 -0.211 ----- -0.640 -0.517 0.129 RESID 116 (P): ----- 0.029 ----- 0.207 1.045 ----- RESID 117 (V): 4.324 0.328 ----- 0.136 0.018 0.119 RESID 118 (V): -3.302 0.156 ----- ----- ----- -0.203 RESID 119 (E): -0.296 ----- ----- ----- ----- 0.099 RESID 120 (R): ----- 0.051 ----- -0.362 2.102 ----- RESID 121 (N): 1.276 -0.008 ----- ----- ----- 0.305 DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 107 Average Difference: 0.361 +/- 3.441 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 117 Average Difference: -0.143 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 105 Average Difference: 0.550 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.610 ppm Count: 96 Average Difference: -0.359 +/- 1.577 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 107 Average Difference: -0.121 +/- 0.571 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.826 -0.207 RESID 9 (H): CA 56.148 56.148 56.602 -0.454 RESID 9 (H): CB 29.609 29.609 30.222 -0.613 RESID 10 (M): N 120.964 120.964 122.762 -1.798 RESID 10 (M): HA 4.395 4.395 4.368 0.027 RESID 10 (M): CA 55.153 55.153 57.127 -1.974 RESID 10 (M): CB 32.293 32.293 33.508 -1.215 RESID 10 (M): H 8.274 8.274 8.372 -0.098 RESID 11 (D): N 120.989 120.989 118.893 2.096 RESID 11 (D): HA 4.746 4.746 4.709 0.037 RESID 11 (D): CA 54.200 54.200 53.542 0.658 RESID 11 (D): CB 40.200 40.200 40.468 -0.267 RESID 11 (D): H 8.281 8.281 8.088 0.193 RESID 12 (T): N 113.244 113.244 113.003 0.241 RESID 12 (T): HA 4.312 4.312 4.180 0.132 RESID 12 (T): CA 61.218 61.218 61.990 -0.773 RESID 12 (T): CB 69.316 69.316 67.538 1.778 RESID 12 (T): H 7.979 7.979 7.673 0.306 RESID 13 (V): N 123.579 123.579 125.088 -1.509 RESID 13 (V): HA 4.404 4.404 3.935 0.469 RESID 13 (V): CA 59.234 59.234 61.809 -2.575 RESID 13 (V): CB 32.299 32.299 32.046 0.253 RESID 13 (V): H 8.021 8.021 7.661 0.360 RESID 14 (P): HA 4.427 4.427 4.448 -0.021 RESID 14 (P): CA 62.900 62.900 64.442 -1.542 RESID 14 (P): CB 31.790 31.790 32.764 -0.974 RESID 15 (D): N 120.556 120.556 116.335 4.221 RESID 15 (D): HA 4.452 4.452 4.603 -0.151 RESID 15 (D): CA 54.421 54.421 52.525 1.896 RESID 15 (D): CB 40.558 40.558 42.933 -2.375 RESID 15 (D): H 8.471 8.471 7.901 0.570 RESID 16 (N): N 116.991 116.991 118.093 -1.102 RESID 16 (N): HA 4.604 4.604 4.285 0.319 RESID 16 (N): CA 52.282 52.282 54.097 -1.815 RESID 16 (N): CB 37.731 37.731 37.232 0.499 RESID 16 (N): H 8.111 8.111 8.206 -0.095 RESID 17 (H): N 119.335 119.335 123.804 -4.469 RESID 17 (H): HA 4.412 4.412 4.684 -0.272 RESID 17 (H): CA 56.436 56.436 56.335 0.101 RESID 17 (H): CB 30.009 30.009 30.174 -0.165 RESID 17 (H): H 8.014 8.014 7.800 0.214 RESID 18 (R): N 122.269 122.269 120.537 1.732 RESID 18 (R): HA 3.983 3.983 4.281 -0.298 RESID 18 (R): CA 57.419 57.419 57.514 -0.095 RESID 18 (R): CB 29.781 29.781 30.959 -1.178 RESID 18 (R): H 8.209 8.209 8.591 -0.382 RESID 19 (N): N 114.495 114.495 114.173 0.322 RESID 19 (N): HA 4.715 4.715 4.298 0.417 RESID 19 (N): CA 52.723 52.723 53.457 -0.734 RESID 19 (N): CB 38.034 38.034 39.052 -1.018 RESID 19 (N): H 8.565 8.565 8.143 0.422 RESID 20 (K): N 117.932 117.932 122.519 -4.587 RESID 20 (K): HA 5.257 5.257 4.234 1.023 RESID 20 (K): CA 54.736 54.736 56.493 -1.757 RESID 20 (K): CB 35.015 35.015 31.653 3.362 RESID 20 (K): H 7.040 7.040 7.918 -0.878 RESID 21 (F): N 120.620 120.620 125.831 -5.211 RESID 21 (F): HA 4.509 4.509 4.595 -0.086 RESID 21 (F): CA 55.921 55.921 54.472 1.449 RESID 21 (F): CB 42.198 42.198 40.533 1.665 RESID 21 (F): H 9.389 9.389 8.343 1.046 RESID 22 (K): N 125.637 125.637 127.317 -1.680 RESID 22 (K): HA 4.737 4.737 4.420 0.317 RESID 22 (K): CA 56.972 56.972 56.193 0.779 RESID 22 (K): CB 31.306 31.306 30.970 0.336 RESID 22 (K): H 9.258 9.258 8.942 0.316 RESID 23 (V): N 118.282 118.282 118.730 -0.448 RESID 23 (V): HA 5.627 5.627 4.441 1.186 RESID 23 (V): CA 58.385 58.385 59.406 -1.021 RESID 23 (V): CB 36.516 36.516 33.974 2.542 RESID 23 (V): H 8.672 8.672 8.157 0.515 RESID 24 (I): N 120.397 120.397 118.984 1.413 RESID 24 (I): HA 4.813 4.813 4.413 0.400 RESID 24 (I): CA 60.161 60.161 59.927 0.234 RESID 24 (I): CB 42.068 42.068 39.011 3.057 RESID 24 (I): H 8.824 8.824 8.206 0.618 RESID 25 (N): N 127.655 127.655 126.563 1.092 RESID 25 (N): HA 4.501 4.501 4.790 -0.289 RESID 25 (N): CA 54.201 54.201 53.406 0.795 RESID 25 (N): CB 39.520 39.520 38.519 1.001 RESID 25 (N): H 9.232 9.232 8.528 0.704 RESID 26 (V): N 116.322 116.322 115.170 1.152 RESID 26 (V): HA 5.542 5.542 5.252 0.290 RESID 26 (V): CA 57.772 57.772 59.529 -1.757 RESID 26 (V): CB 35.270 35.270 34.757 0.513 RESID 26 (V): H 7.680 7.680 7.578 0.102 RESID 27 (D): N 117.000 117.000 125.374 -8.374 RESID 27 (D): HA 4.093 4.093 4.861 -0.768 RESID 27 (D): CA 50.962 50.962 53.365 -2.403 RESID 27 (D): H 7.500 7.500 8.126 -0.626 RESID 28 (D): N 112.540 112.540 124.639 -12.099 RESID 28 (D): HA 4.171 4.171 4.298 -0.127 RESID 28 (D): CA 56.298 56.298 56.051 0.247 RESID 28 (D): CB 40.084 40.084 40.969 -0.885 RESID 28 (D): H 7.922 7.922 8.957 -1.035 RESID 29 (D): N 115.319 115.319 116.703 -1.384 RESID 29 (D): HA 4.745 4.745 4.646 0.099 RESID 29 (D): CA 53.451 53.451 53.902 -0.451 RESID 29 (D): CB 42.004 42.004 41.405 0.599 RESID 29 (D): H 7.809 7.809 7.953 -0.144 RESID 30 (G): N 108.887 108.887 108.954 -0.067 RESID 30 (G): CA 44.489 44.489 45.336 -0.847 RESID 30 (G): H 8.196 8.196 8.256 -0.060 RESID 31 (N): N 119.906 119.906 119.198 0.708 RESID 31 (N): HA 4.483 4.483 4.675 -0.192 RESID 31 (N): CA 53.201 53.201 52.702 0.499 RESID 31 (N): CB 37.611 37.611 39.147 -1.536 RESID 31 (N): H 8.643 8.643 7.908 0.735 RESID 32 (E): N 119.114 119.114 125.832 -6.718 RESID 32 (E): HA 3.899 3.899 4.135 -0.236 RESID 32 (E): CA 57.461 57.461 57.264 0.197 RESID 32 (E): H 8.525 8.525 8.854 -0.329 RESID 33 (L): N 126.117 126.117 122.335 3.782 RESID 33 (L): HA 4.609 4.609 4.441 0.168 RESID 33 (L): CA 52.925 52.925 53.954 -1.029 RESID 33 (L): CB 40.756 40.756 41.508 -0.751 RESID 33 (L): H 8.817 8.817 8.089 0.728 RESID 34 (G): N 108.970 108.970 104.490 4.480 RESID 34 (G): CA 44.989 44.989 44.511 0.478 RESID 34 (G): H 8.228 8.228 7.748 0.480 RESID 35 (S): N 118.388 118.388 117.430 0.958 RESID 35 (S): HA 5.465 5.465 4.947 0.518 RESID 35 (S): CA 57.205 57.205 56.421 0.784 RESID 35 (S): CB 65.393 65.393 64.706 0.687 RESID 35 (S): H 8.776 8.776 8.282 0.494 RESID 36 (G): N 109.081 109.081 110.363 -1.282 RESID 36 (G): CA 45.485 45.485 43.278 2.207 RESID 36 (G): H 9.013 9.013 8.326 0.687 RESID 37 (I): N 121.560 121.560 118.857 2.703 RESID 37 (I): HA 5.104 5.104 4.432 0.672 RESID 37 (I): CA 58.122 58.122 59.649 -1.527 RESID 37 (I): CB 40.465 40.465 40.813 -0.348 RESID 37 (I): H 8.779 8.779 8.503 0.276 RESID 38 (M): N 128.553 128.553 122.222 6.331 RESID 38 (M): HA 5.735 5.735 4.898 0.837 RESID 38 (M): CA 53.008 53.008 53.702 -0.694 RESID 38 (M): CB 36.446 36.446 34.468 1.978 RESID 38 (M): H 9.827 9.827 8.959 0.868 RESID 39 (E): N 129.378 129.378 127.619 1.759 RESID 39 (E): HA 5.500 5.500 4.401 1.099 RESID 39 (E): CA 53.455 53.455 55.320 -1.865 RESID 39 (E): CB 34.536 34.536 29.528 5.008 RESID 39 (E): H 10.160 10.160 9.078 1.082 RESID 40 (L): N 127.174 127.174 130.152 -2.978 RESID 40 (L): HA 5.078 5.078 4.389 0.689 RESID 40 (L): CA 54.440 54.440 54.684 -0.244 RESID 40 (L): CB 42.013 42.013 41.104 0.909 RESID 40 (L): H 8.334 8.334 8.337 -0.003 RESID 41 (T): N 115.971 115.971 116.767 -0.796 RESID 41 (T): HA 5.012 5.012 4.587 0.425 RESID 41 (T): CA 59.113 59.113 59.645 -0.532 RESID 41 (T): CB 69.295 69.295 70.774 -1.479 RESID 41 (T): H 8.682 8.682 7.953 0.729 RESID 42 (D): N 117.467 117.467 117.943 -0.476 RESID 42 (D): HA 4.615 4.615 4.210 0.405 RESID 42 (D): CA 56.692 56.692 57.677 -0.985 RESID 42 (D): CB 39.791 39.791 40.494 -0.703 RESID 42 (D): H 8.794 8.794 8.598 0.196 RESID 43 (T): N 104.010 104.010 106.243 -2.233 RESID 43 (T): HA 4.412 4.412 3.505 0.907 RESID 43 (T): CA 61.601 61.601 61.724 -0.122 RESID 43 (T): CB 71.362 71.362 70.750 0.612 RESID 43 (T): H 7.763 7.763 7.272 0.491 RESID 44 (E): N 118.980 118.980 121.253 -2.273 RESID 44 (E): HA 4.170 4.170 5.049 -0.879 RESID 44 (E): CA 53.940 53.940 54.380 -0.440 RESID 44 (E): CB 33.487 33.487 33.467 0.020 RESID 44 (E): H 7.263 7.263 7.803 -0.540 RESID 45 (L): N 122.138 122.138 126.486 -4.348 RESID 45 (L): HA 4.972 4.972 4.862 0.110 RESID 45 (L): CA 53.721 53.721 54.267 -0.546 RESID 45 (L): CB 44.238 44.238 42.653 1.585 RESID 45 (L): H 8.314 8.314 9.141 -0.827 RESID 46 (I): N 124.244 124.244 126.399 -2.155 RESID 46 (I): HA 4.724 4.724 4.444 0.280 RESID 46 (I): CA 60.310 60.310 58.940 1.370 RESID 46 (I): CB 40.490 40.490 36.182 4.308 RESID 46 (I): H 9.154 9.154 8.851 0.303 RESID 47 (L): N 127.510 127.510 131.387 -3.877 RESID 47 (L): HA 5.266 5.266 4.935 0.331 RESID 47 (L): CA 52.706 52.706 54.336 -1.630 RESID 47 (L): CB 45.736 45.736 42.918 2.818 RESID 47 (L): H 9.378 9.378 8.258 1.120 RESID 48 (Y): N 128.014 128.014 127.021 0.993 RESID 48 (Y): HA 5.034 5.034 4.857 0.177 RESID 48 (Y): CA 56.437 56.437 56.156 0.281 RESID 48 (Y): CB 38.791 38.791 37.029 1.762 RESID 48 (Y): H 9.724 9.724 8.859 0.865 RESID 49 (T): N 115.097 115.097 116.660 -1.563 RESID 49 (T): HA 4.813 4.813 4.547 0.266 RESID 49 (T): CA 60.349 60.349 61.091 -0.742 RESID 49 (T): CB 70.967 70.967 70.418 0.549 RESID 49 (T): H 8.659 8.659 8.653 0.006 RESID 50 (R): N 120.411 120.411 121.732 -1.321 RESID 50 (R): HA 4.199 4.199 4.139 0.060 RESID 50 (R): CA 57.447 57.447 59.029 -1.582 RESID 50 (R): CB 29.774 29.774 30.108 -0.334 RESID 50 (R): H 8.649 8.649 9.000 -0.351 RESID 51 (K): N 117.579 117.579 116.590 0.989 RESID 51 (K): HA 4.163 4.163 4.484 -0.321 RESID 51 (K): CA 56.678 56.678 56.516 0.162 RESID 51 (K): CB 31.357 31.357 32.217 -0.860 RESID 51 (K): H 8.406 8.406 8.126 0.280 RESID 52 (R): N 116.662 116.662 120.948 -4.286 RESID 52 (R): HA 4.442 4.442 4.370 0.072 RESID 52 (R): CA 55.305 55.305 56.013 -0.708 RESID 52 (R): CB 30.750 30.750 29.768 0.982 RESID 52 (R): H 7.973 7.973 7.903 0.070 RESID 53 (D): N 119.760 119.760 115.807 3.953 RESID 53 (D): HA 4.760 4.760 4.341 0.419 RESID 53 (D): CA 53.891 53.891 55.818 -1.927 RESID 53 (D): CB 41.007 41.007 40.983 0.024 RESID 53 (D): H 8.066 8.066 7.968 0.098 RESID 54 (S): N 116.756 116.756 116.553 0.203 RESID 54 (S): HA 4.891 4.891 4.276 0.615 RESID 54 (S): CA 57.072 57.072 59.548 -2.476 RESID 54 (S): CB 64.473 64.473 61.725 2.748 RESID 54 (S): H 8.477 8.477 8.279 0.198 RESID 55 (V): N 122.716 122.716 125.289 -2.573 RESID 55 (V): HA 3.948 3.948 3.864 0.084 RESID 55 (V): CA 60.456 60.456 63.105 -2.649 RESID 55 (V): CB 33.538 33.538 32.473 1.065 RESID 55 (V): H 8.334 8.334 9.018 -0.684 RESID 56 (K): N 121.568 121.568 118.604 2.964 RESID 56 (K): HA 5.271 5.271 4.932 0.339 RESID 56 (K): CA 53.691 53.691 53.976 -0.285 RESID 56 (K): CB 35.803 35.803 35.199 0.604 RESID 56 (K): H 7.501 7.501 8.249 -0.748 RESID 57 (W): N 123.638 123.638 121.825 1.813 RESID 57 (W): HA 4.665 4.665 4.857 -0.192 RESID 57 (W): CA 57.762 57.762 56.234 1.528 RESID 57 (W): CB 31.550 31.550 31.343 0.207 RESID 57 (W): H 9.453 9.453 8.814 0.639 RESID 58 (H): N 125.312 125.312 125.721 -0.409 RESID 58 (H): HA 4.539 4.539 4.953 -0.414 RESID 58 (H): CA 57.184 57.184 57.752 -0.568 RESID 58 (H): CB 30.325 30.325 31.168 -0.842 RESID 58 (H): H 9.024 9.024 8.662 0.362 RESID 59 (Y): N 126.691 126.691 125.208 1.483 RESID 59 (Y): HA 4.352 4.352 4.210 0.142 RESID 59 (Y): CA 59.699 59.699 59.648 0.051 RESID 59 (Y): CB 36.527 36.527 38.060 -1.534 RESID 59 (Y): H 8.079 8.079 9.016 -0.937 RESID 60 (L): N 114.859 114.859 119.746 -4.887 RESID 60 (L): HA 4.237 4.237 4.370 -0.133 RESID 60 (L): CA 56.099 56.099 55.959 0.140 RESID 60 (L): CB 40.554 40.554 40.201 0.353 RESID 60 (L): H 9.307 9.307 8.168 1.139 RESID 61 (C): N 114.415 114.415 117.443 -3.028 RESID 61 (C): HA 5.246 5.246 4.634 0.612 RESID 61 (C): CA 57.433 57.433 58.181 -0.748 RESID 61 (C): CB 28.066 28.066 29.954 -1.888 RESID 61 (C): H 8.421 8.421 7.916 0.505 RESID 62 (L): N 122.413 122.413 123.781 -1.368 RESID 62 (L): HA 4.747 4.747 4.236 0.511 RESID 62 (L): CA 54.438 54.438 55.798 -1.360 RESID 62 (L): CB 41.039 41.039 40.279 0.760 RESID 62 (L): H 7.702 7.702 7.419 0.283 RESID 63 (R): N 122.839 122.839 123.333 -0.494 RESID 63 (R): H 9.301 9.301 8.952 0.349 RESID 64 (R): N 111.512 111.512 117.667 -6.155 RESID 64 (R): HA 5.486 5.486 4.644 0.842 RESID 64 (R): CA 53.645 53.645 55.290 -1.645 RESID 64 (R): CB 35.005 35.005 31.782 3.223 RESID 64 (R): H 7.457 7.457 7.689 -0.232 RESID 65 (Y): N 115.127 115.127 120.320 -5.193 RESID 65 (Y): HA 5.540 5.540 5.149 0.391 RESID 65 (Y): CA 56.189 56.189 55.195 0.994 RESID 65 (Y): CB 39.514 39.514 40.819 -1.305 RESID 65 (Y): H 8.340 8.340 8.490 -0.150 RESID 66 (G): N 104.938 104.938 108.679 -3.741 RESID 66 (G): CA 45.900 45.900 43.501 2.399 RESID 66 (G): H 8.950 8.950 8.686 0.264 RESID 67 (Y): N 117.143 117.143 120.263 -3.120 RESID 67 (Y): HA 5.562 5.562 5.576 -0.014 RESID 67 (Y): CA 55.485 55.485 56.871 -1.386 RESID 67 (Y): CB 43.347 43.347 41.189 2.158 RESID 67 (Y): H 8.022 8.022 7.958 0.064 RESID 68 (D): N 119.290 119.290 125.859 -6.569 RESID 68 (D): HA 3.830 3.830 4.129 -0.299 RESID 68 (D): CA 55.442 55.442 52.207 3.235 RESID 68 (D): CB 46.016 46.016 43.644 2.373 RESID 68 (D): H 8.656 8.656 9.156 -0.500 RESID 69 (S): N 119.561 119.561 116.253 3.308 RESID 69 (S): HA 4.040 4.040 4.200 -0.160 RESID 69 (S): CB 59.170 59.170 62.829 -3.659 RESID 69 (S): H 8.957 8.957 8.551 0.406 RESID 70 (N): N 119.438 119.438 118.410 1.028 RESID 70 (N): HA 5.132 5.132 4.528 0.604 RESID 70 (N): CA 51.988 51.988 54.442 -2.454 RESID 70 (N): CB 37.278 37.278 36.920 0.358 RESID 70 (N): H 8.502 8.502 8.845 -0.344 RESID 71 (L): N 120.481 120.481 118.993 1.488 RESID 71 (L): HA 5.565 5.565 4.950 0.615 RESID 71 (L): CA 53.451 53.451 54.088 -0.637 RESID 71 (L): CB 45.736 45.736 44.569 1.167 RESID 71 (L): H 8.807 8.807 8.535 0.272 RESID 72 (F): N 120.815 120.815 126.923 -6.108 RESID 72 (F): HA 5.527 5.527 5.454 0.073 RESID 72 (F): CA 55.184 55.184 55.321 -0.137 RESID 72 (F): CB 43.863 43.863 42.566 1.297 RESID 72 (F): H 9.439 9.439 9.724 -0.285 RESID 73 (S): N 120.270 120.270 119.135 1.135 RESID 73 (S): HA 5.387 5.387 4.212 1.175 RESID 73 (S): CA 54.994 54.994 55.092 -0.098 RESID 73 (S): CB 66.409 66.409 65.518 0.891 RESID 73 (S): H 8.597 8.597 8.248 0.349 RESID 74 (F): N 117.157 117.157 117.230 -0.073 RESID 74 (F): HA 5.261 5.261 5.257 0.004 RESID 74 (F): CA 55.699 55.699 55.714 -0.015 RESID 74 (F): CB 41.903 41.903 41.273 0.630 RESID 74 (F): H 8.050 8.050 7.723 0.327 RESID 75 (E): HA 5.736 5.736 4.784 0.952 RESID 75 (E): CA 51.709 51.709 54.952 -3.243 RESID 75 (E): CB 31.820 31.820 30.684 1.136 RESID 76 (S): N 123.656 123.656 122.924 0.732 RESID 76 (S): HA 5.243 5.243 5.165 0.078 RESID 76 (S): CA 56.906 56.906 57.026 -0.120 RESID 76 (S): CB 67.886 67.886 63.984 3.902 RESID 76 (S): H 9.930 9.930 8.925 1.005 RESID 77 (G): N 105.906 105.906 110.922 -5.016 RESID 77 (G): CA 45.000 45.000 44.438 0.562 RESID 77 (G): H 8.939 8.939 9.121 -0.182 RESID 78 (R): N 114.676 114.676 118.868 -4.192 RESID 78 (R): HA 4.017 4.017 4.508 -0.491 RESID 78 (R): H 9.680 9.680 7.366 2.314 RESID 79 (R): N 121.801 121.801 122.657 -0.856 RESID 79 (R): HA 4.573 4.573 4.317 0.256 RESID 79 (R): CA 54.928 54.928 57.194 -2.265 RESID 79 (R): CB 27.070 27.070 30.617 -3.547 RESID 79 (R): H 9.389 9.389 8.659 0.730 RESID 80 (C): N 113.901 113.901 119.735 -5.834 RESID 80 (C): HA 4.888 4.888 4.532 0.356 RESID 80 (C): CA 55.965 55.965 56.922 -0.957 RESID 80 (C): CB 29.598 29.598 30.442 -0.844 RESID 80 (C): H 7.994 7.994 8.079 -0.085 RESID 81 (Q): N 122.839 122.839 120.457 2.382 RESID 81 (Q): HA 4.096 4.096 4.062 0.034 RESID 81 (Q): CA 58.939 58.939 58.212 0.727 RESID 81 (Q): CB 28.340 28.340 29.038 -0.698 RESID 81 (Q): H 8.950 8.950 8.618 0.332 RESID 82 (T): N 107.297 107.297 110.454 -3.157 RESID 82 (T): HA 4.207 4.207 4.445 -0.238 RESID 82 (T): CA 63.147 63.147 61.119 2.028 RESID 82 (T): CB 70.591 70.591 69.521 1.070 RESID 82 (T): H 8.345 8.345 8.355 -0.010 RESID 83 (G): N 112.681 112.681 108.508 4.173 RESID 83 (G): CA 43.994 43.994 45.656 -1.662 RESID 83 (G): H 7.820 7.820 7.930 -0.110 RESID 84 (Q): N 119.972 119.972 117.515 2.457 RESID 84 (Q): H 8.622 8.622 8.991 -0.369 RESID 85 (G): N 111.040 111.040 103.674 7.366 RESID 85 (G): H 8.056 8.056 7.929 0.127 RESID 86 (I): N 121.645 121.645 124.085 -2.440 RESID 86 (I): HA 4.286 4.286 4.213 0.073 RESID 86 (I): CA 60.162 60.162 62.404 -2.242 RESID 86 (I): CB 38.542 38.542 36.479 2.063 RESID 86 (I): H 8.021 8.021 8.399 -0.378 RESID 87 (F): N 123.890 123.890 130.003 -6.113 RESID 87 (F): HA 4.626 4.626 4.479 0.147 RESID 87 (F): CA 54.944 54.944 54.640 0.304 RESID 87 (F): CB 42.003 42.003 40.124 1.879 RESID 87 (F): H 8.476 8.476 8.698 -0.222 RESID 88 (A): N 124.824 124.824 129.209 -4.385 RESID 88 (A): HA 5.281 5.281 3.974 1.307 RESID 88 (A): CA 50.204 50.204 49.767 0.437 RESID 88 (A): CB 22.335 22.335 20.862 1.473 RESID 88 (A): H 9.149 9.149 8.041 1.108 RESID 89 (F): N 118.047 118.047 118.830 -0.783 RESID 89 (F): HA 5.445 5.445 4.876 0.569 RESID 89 (F): CA 55.705 55.705 55.873 -0.168 RESID 89 (F): CB 43.496 43.496 42.735 0.761 RESID 89 (F): H 9.423 9.423 8.960 0.463 RESID 90 (K): N 122.937 122.937 124.852 -1.915 RESID 90 (K): HA 5.505 5.505 4.564 0.941 RESID 90 (K): CA 54.828 54.828 56.275 -1.447 RESID 90 (K): CB 34.013 34.013 31.678 2.335 RESID 90 (K): H 9.943 9.943 9.074 0.869 RESID 91 (C): N 126.115 126.115 123.523 2.592 RESID 91 (C): HA 4.753 4.753 4.641 0.112 RESID 91 (C): CA 58.175 58.175 57.051 1.124 RESID 91 (C): CB 28.809 28.809 29.556 -0.747 RESID 91 (C): H 9.689 9.689 8.479 1.210 RESID 92 (A): HA 4.431 4.431 4.101 0.330 RESID 92 (A): CA 54.710 54.710 54.586 0.124 RESID 92 (A): CB 17.863 17.863 18.556 -0.693 RESID 93 (R): N 117.248 117.248 118.184 -0.936 RESID 93 (R): HA 5.012 5.012 4.132 0.880 RESID 93 (R): CA 53.957 53.957 53.136 0.821 RESID 93 (R): CB 30.803 30.803 27.491 3.312 RESID 93 (R): H 7.964 7.964 7.995 -0.031 RESID 94 (A): N 122.369 122.369 123.848 -1.479 RESID 94 (A): HA 3.523 3.523 4.006 -0.483 RESID 94 (A): CA 55.971 55.971 56.467 -0.496 RESID 94 (A): CB 18.096 18.096 18.897 -0.801 RESID 94 (A): H 7.310 7.310 8.147 -0.837 RESID 95 (E): N 116.205 116.205 117.943 -1.738 RESID 95 (E): HA 2.480 2.480 2.801 -0.321 RESID 95 (E): CA 58.696 58.696 59.040 -0.344 RESID 95 (E): CB 29.061 29.061 27.755 1.306 RESID 95 (E): H 8.376 8.376 8.433 -0.057 RESID 96 (E): N 119.188 119.188 120.280 -1.092 RESID 96 (E): HA 3.967 3.967 4.017 -0.050 RESID 96 (E): CA 58.900 58.900 58.773 0.127 RESID 96 (E): CB 30.030 30.030 28.986 1.044 RESID 96 (E): H 7.418 7.418 8.034 -0.616 RESID 97 (L): N 123.654 123.654 120.807 2.847 RESID 97 (L): HA 3.014 3.014 4.085 -1.071 RESID 97 (L): CA 58.719 58.719 58.556 0.163 RESID 97 (L): CB 41.013 41.013 41.899 -0.886 RESID 97 (L): H 7.847 7.847 8.634 -0.787 RESID 98 (F): N 118.746 118.746 119.533 -0.787 RESID 98 (F): HA 3.793 3.793 4.332 -0.539 RESID 98 (F): CA 61.696 61.696 61.492 0.204 RESID 98 (F): H 8.076 8.076 9.160 -1.084 RESID 99 (N): N 117.017 117.017 117.644 -0.627 RESID 99 (N): HA 4.220 4.220 3.879 0.341 RESID 99 (N): CA 55.466 55.466 55.981 -0.515 RESID 99 (N): CB 37.281 37.281 38.121 -0.840 RESID 99 (N): H 8.622 8.622 8.437 0.185 RESID 100 (M): N 121.914 121.914 119.978 1.936 RESID 100 (M): HA 4.061 4.061 3.986 0.075 RESID 100 (M): CA 58.699 58.699 59.369 -0.670 RESID 100 (M): CB 32.048 32.048 32.363 -0.315 RESID 100 (M): H 8.316 8.316 8.477 -0.161 RESID 101 (L): N 121.094 121.094 120.122 0.972 RESID 101 (L): HA 3.580 3.580 4.081 -0.501 RESID 101 (L): CA 57.426 57.426 58.315 -0.889 RESID 101 (L): CB 41.100 41.100 41.416 -0.316 RESID 101 (L): H 8.047 8.047 8.657 -0.610 RESID 102 (Q): N 116.417 116.417 117.367 -0.950 RESID 102 (Q): HA 3.914 3.914 4.111 -0.197 RESID 102 (Q): CA 58.446 58.446 58.871 -0.425 RESID 102 (Q): CB 28.687 28.687 28.245 0.442 RESID 102 (Q): H 8.195 8.195 8.501 -0.306 RESID 103 (E): N 119.096 119.096 120.017 -0.921 RESID 103 (E): HA 3.908 3.908 4.074 -0.166 RESID 103 (E): CA 58.917 58.917 58.710 0.207 RESID 103 (E): CB 29.061 29.061 29.425 -0.364 RESID 103 (E): H 7.635 7.635 8.496 -0.861 RESID 104 (I): N 120.803 120.803 121.588 -0.785 RESID 104 (I): HA 3.601 3.601 3.566 0.035 RESID 104 (I): CA 64.710 64.710 66.058 -1.348 RESID 104 (I): CB 38.050 38.050 37.838 0.212 RESID 104 (I): H 7.965 7.965 8.839 -0.874 RESID 105 (M): N 117.016 117.016 118.841 -1.825 RESID 105 (M): HA 4.020 4.020 4.128 -0.108 RESID 105 (M): CA 57.384 57.384 59.639 -2.255 RESID 105 (M): H 8.145 8.145 8.606 -0.461 RESID 106 (Q): N 116.150 116.150 117.249 -1.099 RESID 106 (Q): HA 4.203 4.203 4.072 0.131 RESID 106 (Q): CA 56.641 56.641 58.400 -1.759 RESID 106 (Q): CB 28.113 28.113 28.474 -0.361 RESID 106 (Q): H 7.930 7.930 8.313 -0.384 RESID 107 (N): N 117.360 117.360 113.901 3.459 RESID 107 (N): HA 4.720 4.720 4.766 -0.046 RESID 107 (N): CA 53.497 53.497 54.192 -0.695 RESID 107 (N): CB 38.559 38.559 40.058 -1.499 RESID 107 (N): H 7.872 7.872 8.157 -0.285 RESID 108 (N): N 118.611 118.611 117.449 1.162 RESID 108 (N): HA 4.760 4.760 4.794 -0.034 RESID 108 (N): CA 52.700 52.700 54.619 -1.919 RESID 108 (N): CB 38.518 38.518 39.904 -1.386 RESID 108 (N): H 8.144 8.144 8.484 -0.340 RESID 109 (S): N 115.704 115.704 111.800 3.904 RESID 109 (S): HA 4.519 4.519 4.115 0.404 RESID 109 (S): CA 57.700 57.700 60.736 -3.035 RESID 109 (S): CB 63.150 63.150 62.835 0.315 RESID 109 (S): H 8.215 8.215 7.928 0.287 RESID 110 (I): N 121.954 121.954 119.617 2.337 RESID 110 (I): HA 4.212 4.212 3.706 0.506 RESID 110 (I): CA 60.886 60.886 62.541 -1.655 RESID 110 (I): CB 38.235 38.235 36.701 1.534 RESID 110 (I): H 8.061 8.061 7.978 0.083 RESID 111 (N): N 122.386 122.386 123.525 -1.139 RESID 111 (N): HA 4.782 4.782 4.969 -0.187 RESID 111 (N): CA 52.734 52.734 52.631 0.103 RESID 111 (N): CB 38.800 38.800 40.648 -1.848 RESID 111 (N): H 8.376 8.376 8.475 -0.099 RESID 112 (V): N 120.830 120.830 124.978 -4.148 RESID 112 (V): HA 4.185 4.185 4.204 -0.019 RESID 112 (V): CA 61.660 61.660 62.604 -0.944 RESID 112 (V): CB 32.330 32.330 30.867 1.463 RESID 112 (V): H 8.067 8.067 8.482 -0.415 RESID 113 (V): N 124.249 124.249 120.661 3.588 RESID 113 (V): HA 4.115 4.115 3.666 0.449 RESID 113 (V): CA 61.450 61.450 63.628 -2.178 RESID 113 (V): CB 32.345 32.345 32.856 -0.511 RESID 113 (V): H 8.167 8.167 7.246 0.921 RESID 114 (E): N 125.288 125.288 118.484 6.804 RESID 114 (E): HA 4.309 4.309 4.040 0.269 RESID 114 (E): CA 55.690 55.690 57.247 -1.557 RESID 114 (E): CB 30.050 30.050 28.900 1.150 RESID 114 (E): H 8.405 8.405 8.342 0.063 RESID 115 (E): N 123.990 123.990 121.591 2.399 RESID 115 (E): HA 4.563 4.563 4.512 0.051 RESID 115 (E): CA 53.725 53.725 54.668 -0.943 RESID 115 (E): CB 29.435 29.435 30.073 -0.638 RESID 115 (E): H 8.392 8.392 8.236 0.156 RESID 116 (P): HA 4.430 4.430 4.368 0.062 RESID 116 (P): CA 62.670 62.670 62.711 -0.041 RESID 116 (P): CB 31.655 31.655 29.564 2.091 RESID 117 (V): N 121.339 121.339 114.792 6.547 RESID 117 (V): HA 4.076 4.076 3.647 0.429 RESID 117 (V): CA 61.990 61.990 62.512 -0.522 RESID 117 (V): CB 31.820 31.820 31.413 0.407 RESID 117 (V): H 8.266 8.266 8.189 0.077 RESID 118 (V): N 124.762 124.762 125.235 -0.473 RESID 118 (V): HA 4.116 4.116 3.810 0.306 RESID 118 (V): H 8.202 8.202 8.098 0.104 RESID 119 (E): N 125.304 125.304 124.708 0.596 RESID 119 (E): H 8.479 8.479 8.637 -0.158 RESID 120 (R): HA 4.395 4.395 4.272 0.123 RESID 120 (R): CA 55.350 55.350 56.076 -0.726 RESID 120 (R): CB 30.565 30.565 30.773 -0.207 RESID 121 (N): N 120.465 120.465 120.638 -0.173 RESID 121 (N): HA 4.754 4.754 4.798 -0.044 RESID 121 (N): H 8.536 8.536 8.529 0.007 N HA C CA CB H RESID 10 (M): -1.798 0.027 ----- -1.974 -1.215 -0.098 RESID 11 (D): 2.096 0.037 ----- 0.658 -0.267 0.193 RESID 12 (T): 0.241 0.132 ----- -0.773 1.778 0.306 RESID 13 (V): -1.509 0.469 ----- -2.575 0.253 0.360 RESID 14 (P): ----- -0.021 ----- -1.542 -0.974 ----- RESID 15 (D): 4.221 -0.151 ----- 1.896 -2.375 0.570 RESID 16 (N): -1.102 0.319 ----- -1.815 0.499 -0.095 RESID 17 (H): -4.469 -0.272 ----- 0.101 -0.165 0.214 RESID 18 (R): 1.732 -0.298 ----- -0.095 -1.178 -0.382 RESID 19 (N): 0.322 0.417 ----- -0.734 -1.018 0.422 RESID 20 (K): -4.587 1.023 ----- -1.757 3.362 -0.878 RESID 21 (F): -5.211 -0.086 ----- 1.449 1.665 1.046 RESID 22 (K): -1.680 0.317 ----- 0.779 0.336 0.316 RESID 23 (V): -0.448 1.186 ----- -1.021 2.542 0.515 RESID 24 (I): 1.413 0.400 ----- 0.234 3.057 0.618 RESID 25 (N): 1.092 -0.289 ----- 0.795 1.001 0.704 RESID 26 (V): 1.152 0.290 ----- -1.757 0.513 0.102 RESID 27 (D): -8.374 -0.768 ----- -2.403 ----- -0.626 RESID 28 (D): -12.099 -0.127 ----- 0.247 -0.885 -1.035 RESID 29 (D): -1.384 0.099 ----- -0.451 0.599 -0.144 RESID 30 (G): -0.067 ----- ----- -0.847 ----- -0.060 RESID 31 (N): 0.708 -0.192 ----- 0.499 -1.536 0.735 RESID 32 (E): -6.718 -0.236 ----- 0.197 ----- -0.329 RESID 33 (L): 3.782 0.168 ----- -1.029 -0.751 0.728 RESID 34 (G): 4.480 ----- ----- 0.478 ----- 0.480 RESID 35 (S): 0.958 0.518 ----- 0.784 0.687 0.494 RESID 36 (G): -1.282 ----- ----- 2.207 ----- 0.687 RESID 37 (I): 2.703 0.672 ----- -1.527 -0.348 0.276 RESID 38 (M): 6.331 0.837 ----- -0.694 1.978 0.868 RESID 39 (E): 1.759 1.099 ----- -1.865 5.008 1.082 RESID 40 (L): -2.978 0.689 ----- -0.244 0.909 -0.003 RESID 41 (T): -0.796 0.425 ----- -0.532 -1.479 0.729 RESID 42 (D): -0.476 0.405 ----- -0.985 -0.703 0.196 RESID 43 (T): -2.233 0.907 ----- -0.122 0.612 0.491 RESID 44 (E): -2.273 -0.879 ----- -0.440 0.020 -0.540 RESID 45 (L): -4.348 0.110 ----- -0.546 1.585 -0.827 RESID 46 (I): -2.155 0.280 ----- 1.370 4.308 0.303 RESID 47 (L): -3.877 0.331 ----- -1.630 2.818 1.120 RESID 48 (Y): 0.993 0.177 ----- 0.281 1.762 0.865 RESID 49 (T): -1.563 0.266 ----- -0.742 0.549 0.006 RESID 50 (R): -1.321 0.060 ----- -1.582 -0.334 -0.351 RESID 51 (K): 0.989 -0.321 ----- 0.162 -0.860 0.280 RESID 52 (R): -4.286 0.072 ----- -0.708 0.982 0.070 RESID 53 (D): 3.953 0.419 ----- -1.927 0.024 0.098 RESID 54 (S): 0.203 0.615 ----- -2.476 2.748 0.198 RESID 55 (V): -2.573 0.084 ----- -2.649 1.065 -0.684 RESID 56 (K): 2.964 0.339 ----- -0.285 0.604 -0.748 RESID 57 (W): 1.813 -0.192 ----- 1.528 0.207 0.639 RESID 58 (H): -0.409 -0.414 ----- -0.568 -0.842 0.362 RESID 59 (Y): 1.483 0.142 ----- 0.051 -1.534 -0.937 RESID 60 (L): -4.887 -0.133 ----- 0.140 0.353 1.139 RESID 61 (C): -3.028 0.612 ----- -0.748 -1.888 0.505 RESID 62 (L): -1.368 0.511 ----- -1.360 0.760 0.283 RESID 63 (R): -0.494 ----- ----- ----- ----- 0.349 RESID 64 (R): -6.155 0.842 ----- -1.645 3.223 -0.232 RESID 65 (Y): -5.193 0.391 ----- 0.994 -1.305 -0.150 RESID 66 (G): -3.741 ----- ----- 2.399 ----- 0.264 RESID 67 (Y): -3.120 -0.014 ----- -1.386 2.158 0.064 RESID 68 (D): -6.569 -0.299 ----- 3.235 2.373 -0.500 RESID 69 (S): 3.308 -0.160 ----- ----- -3.659 0.406 RESID 70 (N): 1.028 0.604 ----- -2.454 0.358 -0.344 RESID 71 (L): 1.488 0.615 ----- -0.637 1.167 0.272 RESID 72 (F): -6.108 0.073 ----- -0.137 1.297 -0.285 RESID 73 (S): 1.135 1.175 ----- -0.098 0.891 0.349 RESID 74 (F): -0.073 0.004 ----- -0.015 0.630 0.327 RESID 75 (E): ----- 0.952 ----- -3.243 1.136 ----- RESID 76 (S): 0.732 0.078 ----- -0.120 3.902 1.005 RESID 77 (G): -5.016 ----- ----- 0.562 ----- -0.182 RESID 78 (R): -4.192 -0.491 ----- ----- ----- 2.314 RESID 79 (R): -0.856 0.256 ----- -2.265 -3.547 0.730 RESID 80 (C): -5.834 0.356 ----- -0.957 -0.844 -0.085 RESID 81 (Q): 2.382 0.034 ----- 0.727 -0.698 0.332 RESID 82 (T): -3.157 -0.238 ----- 2.028 1.070 -0.010 RESID 83 (G): 4.173 ----- ----- -1.662 ----- -0.110 RESID 84 (Q): 2.457 ----- ----- ----- ----- -0.369 RESID 85 (G): 7.366 ----- ----- ----- ----- 0.127 RESID 86 (I): -2.440 0.073 ----- -2.242 2.063 -0.378 RESID 87 (F): -6.113 0.147 ----- 0.304 1.879 -0.222 RESID 88 (A): -4.385 1.307 ----- 0.437 1.473 1.108 RESID 89 (F): -0.783 0.569 ----- -0.168 0.761 0.463 RESID 90 (K): -1.915 0.941 ----- -1.447 2.335 0.869 RESID 91 (C): 2.592 0.112 ----- 1.124 -0.747 1.210 RESID 92 (A): ----- 0.330 ----- 0.124 -0.693 ----- RESID 93 (R): -0.936 0.880 ----- 0.821 3.312 -0.031 RESID 94 (A): -1.479 -0.483 ----- -0.496 -0.801 -0.837 RESID 95 (E): -1.738 -0.321 ----- -0.344 1.306 -0.057 RESID 96 (E): -1.092 -0.050 ----- 0.127 1.044 -0.616 RESID 97 (L): 2.847 -1.071 ----- 0.163 -0.886 -0.787 RESID 98 (F): -0.787 -0.539 ----- 0.204 ----- -1.084 RESID 99 (N): -0.627 0.341 ----- -0.515 -0.840 0.185 RESID 100 (M): 1.936 0.075 ----- -0.670 -0.315 -0.161 RESID 101 (L): 0.972 -0.501 ----- -0.889 -0.316 -0.610 RESID 102 (Q): -0.950 -0.197 ----- -0.425 0.442 -0.306 RESID 103 (E): -0.921 -0.166 ----- 0.207 -0.364 -0.861 RESID 104 (I): -0.785 0.035 ----- -1.348 0.212 -0.874 RESID 105 (M): -1.825 -0.108 ----- -2.255 ----- -0.461 RESID 106 (Q): -1.099 0.131 ----- -1.759 -0.361 -0.384 RESID 107 (N): 3.459 -0.046 ----- -0.695 -1.499 -0.285 RESID 108 (N): 1.162 -0.034 ----- -1.919 -1.386 -0.340 RESID 109 (S): 3.904 0.404 ----- -3.035 0.315 0.287 RESID 110 (I): 2.337 0.506 ----- -1.655 1.534 0.083 RESID 111 (N): -1.139 -0.187 ----- 0.103 -1.848 -0.099 RESID 112 (V): -4.148 -0.019 ----- -0.944 1.463 -0.415 RESID 113 (V): 3.588 0.449 ----- -2.178 -0.511 0.921 RESID 114 (E): 6.804 0.269 ----- -1.557 1.150 0.063 RESID 115 (E): 2.399 0.051 ----- -0.943 -0.638 0.156 RESID 116 (P): ----- 0.062 ----- -0.041 2.091 ----- RESID 117 (V): 6.547 0.429 ----- -0.522 0.407 0.077 RESID 118 (V): -0.473 0.306 ----- ----- ----- 0.104 RESID 119 (E): 0.596 ----- ----- ----- ----- -0.158 RESID 120 (R): ----- 0.123 ----- -0.726 -0.207 ----- RESID 121 (N): -0.173 -0.044 ----- ----- ----- 0.007 DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 107 Average Difference: 0.608 +/- 3.355 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 117 Average Difference: -0.163 +/- 0.468 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 105 Average Difference: 0.522 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.639 ppm Count: 96 Average Difference: -0.439 +/- 1.587 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 107 Average Difference: -0.104 +/- 0.580 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 5.002 -0.383 RESID 9 (H): CA 56.148 56.148 55.352 0.796 RESID 9 (H): CB 29.609 29.609 29.698 -0.089 RESID 10 (M): N 120.964 120.964 120.537 0.427 RESID 10 (M): HA 4.395 4.395 4.223 0.172 RESID 10 (M): CA 55.153 55.153 57.411 -2.258 RESID 10 (M): CB 32.293 32.293 32.998 -0.705 RESID 10 (M): H 8.274 8.274 8.015 0.259 RESID 11 (D): N 120.989 120.989 115.149 5.840 RESID 11 (D): HA 4.746 4.746 4.872 -0.126 RESID 11 (D): CA 54.200 54.200 54.366 -0.166 RESID 11 (D): CB 40.200 40.200 40.874 -0.674 RESID 11 (D): H 8.281 8.281 8.157 0.124 RESID 12 (T): N 113.244 113.244 113.757 -0.513 RESID 12 (T): HA 4.312 4.312 4.219 0.093 RESID 12 (T): CA 61.218 61.218 62.989 -1.771 RESID 12 (T): CB 69.316 69.316 69.053 0.263 RESID 12 (T): H 7.979 7.979 7.810 0.169 RESID 13 (V): N 123.579 123.579 121.356 2.223 RESID 13 (V): HA 4.404 4.404 3.930 0.474 RESID 13 (V): CA 59.234 59.234 62.671 -3.437 RESID 13 (V): CB 32.299 32.299 32.182 0.117 RESID 13 (V): H 8.021 8.021 7.948 0.073 RESID 14 (P): HA 4.427 4.427 4.725 -0.298 RESID 14 (P): CA 62.900 62.900 62.203 0.697 RESID 14 (P): CB 31.790 31.790 33.011 -1.220 RESID 15 (D): N 120.556 120.556 117.288 3.268 RESID 15 (D): HA 4.452 4.452 4.368 0.084 RESID 15 (D): CA 54.421 54.421 56.844 -2.423 RESID 15 (D): CB 40.558 40.558 41.063 -0.505 RESID 15 (D): H 8.471 8.471 8.435 0.036 RESID 16 (N): N 116.991 116.991 115.044 1.947 RESID 16 (N): HA 4.604 4.604 4.659 -0.055 RESID 16 (N): CA 52.282 52.282 53.111 -0.829 RESID 16 (N): CB 37.731 37.731 39.085 -1.354 RESID 16 (N): H 8.111 8.111 7.910 0.201 RESID 17 (H): N 119.335 119.335 122.941 -3.606 RESID 17 (H): HA 4.412 4.412 4.916 -0.504 RESID 17 (H): CA 56.436 56.436 54.492 1.944 RESID 17 (H): CB 30.009 30.009 30.924 -0.915 RESID 17 (H): H 8.014 8.014 8.057 -0.043 RESID 18 (R): N 122.269 122.269 118.988 3.281 RESID 18 (R): HA 3.983 3.983 3.878 0.105 RESID 18 (R): CA 57.419 57.419 59.368 -1.949 RESID 18 (R): CB 29.781 29.781 30.280 -0.499 RESID 18 (R): H 8.209 8.209 8.985 -0.776 RESID 19 (N): N 114.495 114.495 113.314 1.181 RESID 19 (N): HA 4.715 4.715 4.140 0.575 RESID 19 (N): CA 52.723 52.723 53.428 -0.705 RESID 19 (N): CB 38.034 38.034 38.515 -0.481 RESID 19 (N): H 8.565 8.565 6.696 1.869 RESID 20 (K): N 117.932 117.932 122.145 -4.213 RESID 20 (K): HA 5.257 5.257 4.128 1.129 RESID 20 (K): CA 54.736 54.736 55.206 -0.470 RESID 20 (K): CB 35.015 35.015 31.595 3.420 RESID 20 (K): H 7.040 7.040 7.032 0.008 RESID 21 (F): N 120.620 120.620 127.651 -7.031 RESID 21 (F): HA 4.509 4.509 4.566 -0.057 RESID 21 (F): CA 55.921 55.921 54.547 1.374 RESID 21 (F): CB 42.198 42.198 41.945 0.253 RESID 21 (F): H 9.389 9.389 8.157 1.232 RESID 22 (K): N 125.637 125.637 126.579 -0.942 RESID 22 (K): HA 4.737 4.737 4.527 0.210 RESID 22 (K): CA 56.972 56.972 55.754 1.218 RESID 22 (K): CB 31.306 31.306 31.409 -0.103 RESID 22 (K): H 9.258 9.258 8.950 0.308 RESID 23 (V): N 118.282 118.282 118.895 -0.613 RESID 23 (V): HA 5.627 5.627 4.479 1.148 RESID 23 (V): CA 58.385 58.385 59.324 -0.939 RESID 23 (V): CB 36.516 36.516 33.906 2.610 RESID 23 (V): H 8.672 8.672 8.324 0.348 RESID 24 (I): N 120.397 120.397 118.806 1.591 RESID 24 (I): HA 4.813 4.813 4.455 0.358 RESID 24 (I): CA 60.161 60.161 60.083 0.078 RESID 24 (I): CB 42.068 42.068 40.081 1.987 RESID 24 (I): H 8.824 8.824 8.266 0.558 RESID 25 (N): N 127.655 127.655 127.132 0.523 RESID 25 (N): HA 4.501 4.501 4.836 -0.335 RESID 25 (N): CA 54.201 54.201 53.846 0.355 RESID 25 (N): CB 39.520 39.520 38.908 0.612 RESID 25 (N): H 9.232 9.232 8.521 0.711 RESID 26 (V): N 116.322 116.322 117.974 -1.652 RESID 26 (V): HA 5.542 5.542 5.342 0.200 RESID 26 (V): CA 57.772 57.772 59.600 -1.828 RESID 26 (V): CB 35.270 35.270 34.831 0.439 RESID 26 (V): H 7.680 7.680 7.576 0.104 RESID 27 (D): N 117.000 117.000 125.510 -8.510 RESID 27 (D): HA 4.093 4.093 4.865 -0.772 RESID 27 (D): CA 50.962 50.962 53.224 -2.262 RESID 27 (D): H 7.500 7.500 8.116 -0.616 RESID 28 (D): N 112.540 112.540 124.739 -12.199 RESID 28 (D): HA 4.171 4.171 4.300 -0.129 RESID 28 (D): CA 56.298 56.298 56.058 0.240 RESID 28 (D): CB 40.084 40.084 40.936 -0.852 RESID 28 (D): H 7.922 7.922 8.933 -1.011 RESID 29 (D): N 115.319 115.319 116.701 -1.382 RESID 29 (D): HA 4.745 4.745 4.656 0.089 RESID 29 (D): CA 53.451 53.451 53.845 -0.394 RESID 29 (D): CB 42.004 42.004 41.468 0.536 RESID 29 (D): H 7.809 7.809 8.001 -0.192 RESID 30 (G): N 108.887 108.887 109.134 -0.247 RESID 30 (G): CA 44.489 44.489 45.292 -0.803 RESID 30 (G): H 8.196 8.196 8.258 -0.062 RESID 31 (N): N 119.906 119.906 118.698 1.208 RESID 31 (N): HA 4.483 4.483 4.754 -0.271 RESID 31 (N): CA 53.201 53.201 52.528 0.673 RESID 31 (N): CB 37.611 37.611 39.758 -2.147 RESID 31 (N): H 8.643 8.643 8.086 0.557 RESID 32 (E): N 119.114 119.114 125.246 -6.132 RESID 32 (E): HA 3.899 3.899 4.220 -0.321 RESID 32 (E): CA 57.461 57.461 57.452 0.009 RESID 32 (E): H 8.525 8.525 8.939 -0.414 RESID 33 (L): N 126.117 126.117 123.619 2.498 RESID 33 (L): HA 4.609 4.609 4.419 0.190 RESID 33 (L): CA 52.925 52.925 54.008 -1.083 RESID 33 (L): CB 40.756 40.756 41.258 -0.502 RESID 33 (L): H 8.817 8.817 8.438 0.379 RESID 34 (G): N 108.970 108.970 105.249 3.721 RESID 34 (G): CA 44.989 44.989 44.394 0.595 RESID 34 (G): H 8.228 8.228 7.747 0.481 RESID 35 (S): N 118.388 118.388 118.183 0.205 RESID 35 (S): HA 5.465 5.465 4.614 0.851 RESID 35 (S): CA 57.205 57.205 58.554 -1.349 RESID 35 (S): CB 65.393 65.393 63.838 1.555 RESID 35 (S): H 8.776 8.776 8.316 0.460 RESID 36 (G): N 109.081 109.081 109.602 -0.521 RESID 36 (G): CA 45.485 45.485 43.601 1.884 RESID 36 (G): H 9.013 9.013 7.723 1.290 RESID 37 (I): N 121.560 121.560 119.078 2.482 RESID 37 (I): HA 5.104 5.104 4.615 0.489 RESID 37 (I): CA 58.122 58.122 59.684 -1.562 RESID 37 (I): CB 40.465 40.465 40.806 -0.341 RESID 37 (I): H 8.779 8.779 8.687 0.092 RESID 38 (M): N 128.553 128.553 122.512 6.041 RESID 38 (M): HA 5.735 5.735 4.891 0.844 RESID 38 (M): CA 53.008 53.008 53.624 -0.616 RESID 38 (M): CB 36.446 36.446 34.516 1.930 RESID 38 (M): H 9.827 9.827 9.348 0.479 RESID 39 (E): N 129.378 129.378 127.809 1.569 RESID 39 (E): HA 5.500 5.500 4.480 1.020 RESID 39 (E): CA 53.455 53.455 55.570 -2.115 RESID 39 (E): CB 34.536 34.536 29.803 4.733 RESID 39 (E): H 10.160 10.160 9.168 0.992 RESID 40 (L): N 127.174 127.174 130.472 -3.298 RESID 40 (L): HA 5.078 5.078 4.507 0.571 RESID 40 (L): CA 54.440 54.440 54.667 -0.227 RESID 40 (L): CB 42.013 42.013 41.609 0.404 RESID 40 (L): H 8.334 8.334 8.683 -0.349 RESID 41 (T): N 115.971 115.971 115.317 0.654 RESID 41 (T): HA 5.012 5.012 4.650 0.362 RESID 41 (T): CA 59.113 59.113 59.366 -0.253 RESID 41 (T): CB 69.295 69.295 71.564 -2.268 RESID 41 (T): H 8.682 8.682 7.852 0.830 RESID 42 (D): N 117.467 117.467 118.836 -1.369 RESID 42 (D): HA 4.615 4.615 4.169 0.446 RESID 42 (D): CA 56.692 56.692 58.103 -1.411 RESID 42 (D): CB 39.791 39.791 40.503 -0.712 RESID 42 (D): H 8.794 8.794 9.011 -0.217 RESID 43 (T): N 104.010 104.010 104.911 -0.901 RESID 43 (T): HA 4.412 4.412 3.483 0.929 RESID 43 (T): CA 61.601 61.601 61.545 0.056 RESID 43 (T): CB 71.362 71.362 70.576 0.786 RESID 43 (T): H 7.763 7.763 7.544 0.219 RESID 44 (E): N 118.980 118.980 121.978 -2.998 RESID 44 (E): HA 4.170 4.170 5.013 -0.843 RESID 44 (E): CA 53.940 53.940 55.039 -1.099 RESID 44 (E): CB 33.487 33.487 32.702 0.785 RESID 44 (E): H 7.263 7.263 7.528 -0.265 RESID 45 (L): N 122.138 122.138 127.207 -5.069 RESID 45 (L): HA 4.972 4.972 4.833 0.139 RESID 45 (L): CA 53.721 53.721 54.701 -0.980 RESID 45 (L): CB 44.238 44.238 42.575 1.663 RESID 45 (L): H 8.314 8.314 9.167 -0.853 RESID 46 (I): N 124.244 124.244 126.274 -2.030 RESID 46 (I): HA 4.724 4.724 4.493 0.231 RESID 46 (I): CA 60.310 60.310 58.735 1.575 RESID 46 (I): CB 40.490 40.490 36.364 4.127 RESID 46 (I): H 9.154 9.154 9.012 0.142 RESID 47 (L): N 127.510 127.510 131.450 -3.940 RESID 47 (L): HA 5.266 5.266 4.898 0.368 RESID 47 (L): CA 52.706 52.706 54.300 -1.593 RESID 47 (L): CB 45.736 45.736 42.907 2.829 RESID 47 (L): H 9.378 9.378 8.522 0.856 RESID 48 (Y): N 128.014 128.014 127.174 0.840 RESID 48 (Y): HA 5.034 5.034 4.724 0.310 RESID 48 (Y): CA 56.437 56.437 56.379 0.058 RESID 48 (Y): CB 38.791 38.791 36.972 1.819 RESID 48 (Y): H 9.724 9.724 8.856 0.868 RESID 49 (T): N 115.097 115.097 117.546 -2.449 RESID 49 (T): HA 4.813 4.813 4.529 0.284 RESID 49 (T): CA 60.349 60.349 60.611 -0.262 RESID 49 (T): CB 70.967 70.967 70.445 0.522 RESID 49 (T): H 8.659 8.659 7.728 0.931 RESID 50 (R): N 120.411 120.411 120.353 0.058 RESID 50 (R): HA 4.199 4.199 4.275 -0.076 RESID 50 (R): CA 57.447 57.447 58.777 -1.330 RESID 50 (R): CB 29.774 29.774 30.071 -0.297 RESID 50 (R): H 8.649 8.649 8.652 -0.003 RESID 51 (K): N 117.579 117.579 118.149 -0.570 RESID 51 (K): HA 4.163 4.163 4.471 -0.308 RESID 51 (K): CA 56.678 56.678 56.230 0.448 RESID 51 (K): CB 31.357 31.357 32.955 -1.597 RESID 51 (K): H 8.406 8.406 8.078 0.328 RESID 52 (R): N 116.662 116.662 120.944 -4.282 RESID 52 (R): HA 4.442 4.442 4.271 0.172 RESID 52 (R): CA 55.305 55.305 56.919 -1.614 RESID 52 (R): CB 30.750 30.750 30.429 0.321 RESID 52 (R): H 7.973 7.973 7.913 0.060 RESID 53 (D): N 119.760 119.760 115.478 4.282 RESID 53 (D): HA 4.760 4.760 4.407 0.353 RESID 53 (D): CA 53.891 53.891 54.682 -0.791 RESID 53 (D): CB 41.007 41.007 41.257 -0.250 RESID 53 (D): H 8.066 8.066 7.626 0.440 RESID 54 (S): N 116.756 116.756 116.831 -0.075 RESID 54 (S): HA 4.891 4.891 4.330 0.561 RESID 54 (S): CA 57.072 57.072 59.222 -2.150 RESID 54 (S): CB 64.473 64.473 61.685 2.788 RESID 54 (S): H 8.477 8.477 8.282 0.195 RESID 55 (V): N 122.716 122.716 125.180 -2.464 RESID 55 (V): HA 3.948 3.948 3.860 0.088 RESID 55 (V): CA 60.456 60.456 63.086 -2.630 RESID 55 (V): CB 33.538 33.538 32.426 1.112 RESID 55 (V): H 8.334 8.334 8.919 -0.585 RESID 56 (K): N 121.568 121.568 119.047 2.521 RESID 56 (K): HA 5.271 5.271 4.998 0.273 RESID 56 (K): CA 53.691 53.691 53.517 0.174 RESID 56 (K): CB 35.803 35.803 35.318 0.485 RESID 56 (K): H 7.501 7.501 8.255 -0.754 RESID 57 (W): N 123.638 123.638 120.850 2.788 RESID 57 (W): HA 4.665 4.665 4.850 -0.185 RESID 57 (W): CA 57.762 57.762 56.380 1.382 RESID 57 (W): CB 31.550 31.550 31.874 -0.324 RESID 57 (W): H 9.453 9.453 8.202 1.251 RESID 58 (H): N 125.312 125.312 126.169 -0.857 RESID 58 (H): HA 4.539 4.539 5.132 -0.593 RESID 58 (H): CA 57.184 57.184 57.494 -0.310 RESID 58 (H): CB 30.325 30.325 31.339 -1.014 RESID 58 (H): H 9.024 9.024 8.762 0.262 RESID 59 (Y): N 126.691 126.691 125.452 1.239 RESID 59 (Y): HA 4.352 4.352 4.255 0.097 RESID 59 (Y): CA 59.699 59.699 59.569 0.130 RESID 59 (Y): CB 36.527 36.527 38.265 -1.738 RESID 59 (Y): H 8.079 8.079 8.774 -0.695 RESID 60 (L): N 114.859 114.859 118.483 -3.624 RESID 60 (L): HA 4.237 4.237 4.408 -0.171 RESID 60 (L): CA 56.099 56.099 55.416 0.683 RESID 60 (L): CB 40.554 40.554 40.390 0.164 RESID 60 (L): H 9.307 9.307 8.265 1.042 RESID 61 (C): N 114.415 114.415 114.873 -0.458 RESID 61 (C): HA 5.246 5.246 4.545 0.701 RESID 61 (C): CA 57.433 57.433 57.499 -0.066 RESID 61 (C): CB 28.066 28.066 30.122 -2.056 RESID 61 (C): H 8.421 8.421 7.654 0.767 RESID 62 (L): N 122.413 122.413 124.221 -1.808 RESID 62 (L): HA 4.747 4.747 4.333 0.414 RESID 62 (L): CA 54.438 54.438 55.833 -1.395 RESID 62 (L): CB 41.039 41.039 40.130 0.909 RESID 62 (L): H 7.702 7.702 7.270 0.432 RESID 63 (R): N 122.839 122.839 122.963 -0.124 RESID 63 (R): H 9.301 9.301 8.973 0.328 RESID 64 (R): N 111.512 111.512 117.170 -5.658 RESID 64 (R): HA 5.486 5.486 4.664 0.822 RESID 64 (R): CA 53.645 53.645 55.300 -1.655 RESID 64 (R): CB 35.005 35.005 31.977 3.028 RESID 64 (R): H 7.457 7.457 7.638 -0.181 RESID 65 (Y): N 115.127 115.127 120.353 -5.226 RESID 65 (Y): HA 5.540 5.540 5.224 0.316 RESID 65 (Y): CA 56.189 56.189 55.150 1.039 RESID 65 (Y): CB 39.514 39.514 40.859 -1.345 RESID 65 (Y): H 8.340 8.340 8.491 -0.151 RESID 66 (G): N 104.938 104.938 108.788 -3.850 RESID 66 (G): CA 45.900 45.900 43.558 2.342 RESID 66 (G): H 8.950 8.950 8.705 0.245 RESID 67 (Y): N 117.143 117.143 119.888 -2.745 RESID 67 (Y): HA 5.562 5.562 5.581 -0.019 RESID 67 (Y): CA 55.485 55.485 56.848 -1.363 RESID 67 (Y): CB 43.347 43.347 41.417 1.930 RESID 67 (Y): H 8.022 8.022 7.928 0.094 RESID 68 (D): N 119.290 119.290 125.355 -6.065 RESID 68 (D): HA 3.830 3.830 4.268 -0.438 RESID 68 (D): CA 55.442 55.442 51.754 3.688 RESID 68 (D): CB 46.016 46.016 43.671 2.345 RESID 68 (D): H 8.656 8.656 9.126 -0.470 RESID 69 (S): N 119.561 119.561 117.812 1.749 RESID 69 (S): HA 4.040 4.040 4.242 -0.202 RESID 69 (S): CB 59.170 59.170 62.018 -2.848 RESID 69 (S): H 8.957 8.957 8.546 0.411 RESID 70 (N): N 119.438 119.438 115.306 4.132 RESID 70 (N): HA 5.132 5.132 4.525 0.607 RESID 70 (N): CA 51.988 51.988 54.200 -2.212 RESID 70 (N): CB 37.278 37.278 37.143 0.135 RESID 70 (N): H 8.502 8.502 8.709 -0.207 RESID 71 (L): N 120.481 120.481 119.023 1.458 RESID 71 (L): HA 5.565 5.565 4.934 0.631 RESID 71 (L): CA 53.451 53.451 54.147 -0.696 RESID 71 (L): CB 45.736 45.736 44.629 1.107 RESID 71 (L): H 8.807 8.807 8.590 0.217 RESID 72 (F): N 120.815 120.815 127.021 -6.206 RESID 72 (F): HA 5.527 5.527 5.473 0.054 RESID 72 (F): CA 55.184 55.184 55.462 -0.278 RESID 72 (F): CB 43.863 43.863 42.703 1.161 RESID 72 (F): H 9.439 9.439 9.711 -0.272 RESID 73 (S): N 120.270 120.270 118.756 1.514 RESID 73 (S): HA 5.387 5.387 4.519 0.868 RESID 73 (S): CA 54.994 54.994 55.431 -0.437 RESID 73 (S): CB 66.409 66.409 65.717 0.692 RESID 73 (S): H 8.597 8.597 8.247 0.350 RESID 74 (F): N 117.157 117.157 116.283 0.874 RESID 74 (F): HA 5.261 5.261 5.246 0.015 RESID 74 (F): CA 55.699 55.699 55.857 -0.158 RESID 74 (F): CB 41.903 41.903 41.323 0.580 RESID 74 (F): H 8.050 8.050 8.253 -0.203 RESID 75 (E): HA 5.736 5.736 4.735 1.001 RESID 75 (E): CA 51.709 51.709 55.138 -3.429 RESID 75 (E): CB 31.820 31.820 30.353 1.467 RESID 76 (S): N 123.656 123.656 122.998 0.658 RESID 76 (S): HA 5.243 5.243 5.164 0.079 RESID 76 (S): CA 56.906 56.906 57.984 -1.078 RESID 76 (S): CB 67.886 67.886 64.256 3.630 RESID 76 (S): H 9.930 9.930 9.284 0.646 RESID 77 (G): N 105.906 105.906 111.332 -5.426 RESID 77 (G): CA 45.000 45.000 44.609 0.391 RESID 77 (G): H 8.939 8.939 9.184 -0.245 RESID 78 (R): N 114.676 114.676 118.315 -3.639 RESID 78 (R): HA 4.017 4.017 4.609 -0.592 RESID 78 (R): H 9.680 9.680 7.471 2.209 RESID 79 (R): N 121.801 121.801 120.893 0.908 RESID 79 (R): HA 4.573 4.573 4.263 0.310 RESID 79 (R): CA 54.928 54.928 56.599 -1.671 RESID 79 (R): CB 27.070 27.070 29.964 -2.894 RESID 79 (R): H 9.389 9.389 8.491 0.898 RESID 80 (C): N 113.901 113.901 121.222 -7.321 RESID 80 (C): HA 4.888 4.888 4.495 0.393 RESID 80 (C): CA 55.965 55.965 57.276 -1.311 RESID 80 (C): CB 29.598 29.598 30.341 -0.743 RESID 80 (C): H 7.994 7.994 7.958 0.036 RESID 81 (Q): N 122.839 122.839 121.014 1.825 RESID 81 (Q): HA 4.096 4.096 4.084 0.012 RESID 81 (Q): CA 58.939 58.939 58.090 0.849 RESID 81 (Q): CB 28.340 28.340 28.894 -0.554 RESID 81 (Q): H 8.950 8.950 8.660 0.290 RESID 82 (T): N 107.297 107.297 110.195 -2.898 RESID 82 (T): HA 4.207 4.207 4.528 -0.321 RESID 82 (T): CA 63.147 63.147 60.947 2.200 RESID 82 (T): CB 70.591 70.591 69.507 1.084 RESID 82 (T): H 8.345 8.345 7.983 0.362 RESID 83 (G): N 112.681 112.681 109.647 3.034 RESID 83 (G): CA 43.994 43.994 46.769 -2.775 RESID 83 (G): H 7.820 7.820 8.118 -0.298 RESID 84 (Q): N 119.972 119.972 116.337 3.635 RESID 84 (Q): H 8.622 8.622 8.463 0.159 RESID 85 (G): N 111.040 111.040 106.118 4.922 RESID 85 (G): H 8.056 8.056 7.761 0.295 RESID 86 (I): N 121.645 121.645 125.492 -3.847 RESID 86 (I): HA 4.286 4.286 4.100 0.186 RESID 86 (I): CA 60.162 60.162 62.169 -2.007 RESID 86 (I): CB 38.542 38.542 36.254 2.288 RESID 86 (I): H 8.021 8.021 8.355 -0.334 RESID 87 (F): N 123.890 123.890 129.997 -6.107 RESID 87 (F): HA 4.626 4.626 4.562 0.064 RESID 87 (F): CA 54.944 54.944 54.339 0.605 RESID 87 (F): CB 42.003 42.003 41.530 0.473 RESID 87 (F): H 8.476 8.476 8.848 -0.372 RESID 88 (A): N 124.824 124.824 129.271 -4.447 RESID 88 (A): HA 5.281 5.281 4.169 1.112 RESID 88 (A): CA 50.204 50.204 49.613 0.591 RESID 88 (A): CB 22.335 22.335 21.453 0.881 RESID 88 (A): H 9.149 9.149 8.226 0.923 RESID 89 (F): N 118.047 118.047 119.243 -1.196 RESID 89 (F): HA 5.445 5.445 4.972 0.473 RESID 89 (F): CA 55.705 55.705 55.764 -0.059 RESID 89 (F): CB 43.496 43.496 42.800 0.696 RESID 89 (F): H 9.423 9.423 9.014 0.409 RESID 90 (K): N 122.937 122.937 125.131 -2.194 RESID 90 (K): HA 5.505 5.505 4.578 0.927 RESID 90 (K): CA 54.828 54.828 56.308 -1.480 RESID 90 (K): CB 34.013 34.013 31.711 2.302 RESID 90 (K): H 9.943 9.943 9.067 0.876 RESID 91 (C): N 126.115 126.115 123.148 2.967 RESID 91 (C): HA 4.753 4.753 4.621 0.132 RESID 91 (C): CA 58.175 58.175 57.246 0.929 RESID 91 (C): CB 28.809 28.809 29.957 -1.148 RESID 91 (C): H 9.689 9.689 8.361 1.328 RESID 92 (A): HA 4.431 4.431 4.169 0.262 RESID 92 (A): CA 54.710 54.710 54.236 0.474 RESID 92 (A): CB 17.863 17.863 18.465 -0.602 RESID 93 (R): N 117.248 117.248 118.276 -1.028 RESID 93 (R): HA 5.012 5.012 4.293 0.719 RESID 93 (R): CA 53.957 53.957 53.128 0.829 RESID 93 (R): CB 30.803 30.803 27.924 2.879 RESID 93 (R): H 7.964 7.964 7.505 0.459 RESID 94 (A): N 122.369 122.369 124.172 -1.803 RESID 94 (A): HA 3.523 3.523 3.987 -0.464 RESID 94 (A): CA 55.971 55.971 56.525 -0.554 RESID 94 (A): CB 18.096 18.096 18.776 -0.680 RESID 94 (A): H 7.310 7.310 8.167 -0.857 RESID 95 (E): N 116.205 116.205 118.088 -1.883 RESID 95 (E): HA 2.480 2.480 2.921 -0.441 RESID 95 (E): CA 58.696 58.696 59.151 -0.455 RESID 95 (E): CB 29.061 29.061 27.721 1.340 RESID 95 (E): H 8.376 8.376 8.613 -0.237 RESID 96 (E): N 119.188 119.188 120.577 -1.389 RESID 96 (E): HA 3.967 3.967 4.042 -0.075 RESID 96 (E): CA 58.900 58.900 58.836 0.064 RESID 96 (E): CB 30.030 30.030 29.037 0.993 RESID 96 (E): H 7.418 7.418 8.068 -0.650 RESID 97 (L): N 123.654 123.654 120.646 3.008 RESID 97 (L): HA 3.014 3.014 4.133 -1.119 RESID 97 (L): CA 58.719 58.719 58.424 0.295 RESID 97 (L): CB 41.013 41.013 41.907 -0.894 RESID 97 (L): H 7.847 7.847 8.630 -0.783 RESID 98 (F): N 118.746 118.746 119.678 -0.932 RESID 98 (F): HA 3.793 3.793 4.297 -0.504 RESID 98 (F): CA 61.696 61.696 61.466 0.230 RESID 98 (F): H 8.076 8.076 9.104 -1.028 RESID 99 (N): N 117.017 117.017 118.611 -1.594 RESID 99 (N): HA 4.220 4.220 4.195 0.025 RESID 99 (N): CA 55.466 55.466 55.931 -0.465 RESID 99 (N): CB 37.281 37.281 38.495 -1.214 RESID 99 (N): H 8.622 8.622 8.437 0.185 RESID 100 (M): N 121.914 121.914 120.382 1.532 RESID 100 (M): HA 4.061 4.061 4.254 -0.193 RESID 100 (M): CA 58.699 58.699 59.073 -0.374 RESID 100 (M): CB 32.048 32.048 32.714 -0.666 RESID 100 (M): H 8.316 8.316 8.483 -0.167 RESID 101 (L): N 121.094 121.094 120.345 0.749 RESID 101 (L): HA 3.580 3.580 4.099 -0.519 RESID 101 (L): CA 57.426 57.426 58.055 -0.629 RESID 101 (L): CB 41.100 41.100 41.510 -0.410 RESID 101 (L): H 8.047 8.047 8.770 -0.723 RESID 102 (Q): N 116.417 116.417 117.428 -1.011 RESID 102 (Q): HA 3.914 3.914 4.095 -0.181 RESID 102 (Q): CA 58.446 58.446 58.947 -0.501 RESID 102 (Q): CB 28.687 28.687 28.204 0.483 RESID 102 (Q): H 8.195 8.195 8.476 -0.281 RESID 103 (E): N 119.096 119.096 120.745 -1.649 RESID 103 (E): HA 3.908 3.908 4.060 -0.152 RESID 103 (E): CA 58.917 58.917 59.126 -0.209 RESID 103 (E): CB 29.061 29.061 29.629 -0.568 RESID 103 (E): H 7.635 7.635 8.305 -0.670 RESID 104 (I): N 120.803 120.803 121.262 -0.459 RESID 104 (I): HA 3.601 3.601 3.642 -0.041 RESID 104 (I): CA 64.710 64.710 65.593 -0.883 RESID 104 (I): CB 38.050 38.050 37.915 0.135 RESID 104 (I): H 7.965 7.965 8.784 -0.819 RESID 105 (M): N 117.016 117.016 118.239 -1.223 RESID 105 (M): HA 4.020 4.020 4.161 -0.141 RESID 105 (M): CA 57.384 57.384 59.563 -2.179 RESID 105 (M): H 8.145 8.145 8.592 -0.447 RESID 106 (Q): N 116.150 116.150 117.478 -1.328 RESID 106 (Q): HA 4.203 4.203 4.124 0.079 RESID 106 (Q): CA 56.641 56.641 58.362 -1.721 RESID 106 (Q): CB 28.113 28.113 28.593 -0.480 RESID 106 (Q): H 7.930 7.930 8.003 -0.073 RESID 107 (N): N 117.360 117.360 114.037 3.323 RESID 107 (N): HA 4.720 4.720 4.769 -0.049 RESID 107 (N): CA 53.497 53.497 54.230 -0.732 RESID 107 (N): CB 38.559 38.559 39.607 -1.048 RESID 107 (N): H 7.872 7.872 8.312 -0.440 RESID 108 (N): N 118.611 118.611 117.232 1.379 RESID 108 (N): HA 4.760 4.760 4.884 -0.124 RESID 108 (N): CA 52.700 52.700 53.800 -1.100 RESID 108 (N): CB 38.518 38.518 40.555 -2.037 RESID 108 (N): H 8.144 8.144 8.199 -0.055 RESID 109 (S): N 115.704 115.704 112.616 3.088 RESID 109 (S): HA 4.519 4.519 4.068 0.451 RESID 109 (S): CA 57.700 57.700 60.789 -3.089 RESID 109 (S): CB 63.150 63.150 62.857 0.293 RESID 109 (S): H 8.215 8.215 7.921 0.294 RESID 110 (I): N 121.954 121.954 120.978 0.976 RESID 110 (I): HA 4.212 4.212 3.713 0.499 RESID 110 (I): CA 60.886 60.886 62.362 -1.476 RESID 110 (I): CB 38.235 38.235 36.947 1.288 RESID 110 (I): H 8.061 8.061 7.968 0.093 RESID 111 (N): N 122.386 122.386 123.334 -0.948 RESID 111 (N): HA 4.782 4.782 5.000 -0.218 RESID 111 (N): CA 52.734 52.734 52.699 0.035 RESID 111 (N): CB 38.800 38.800 41.562 -2.762 RESID 111 (N): H 8.376 8.376 8.212 0.164 RESID 112 (V): N 120.830 120.830 121.383 -0.553 RESID 112 (V): HA 4.185 4.185 4.093 0.092 RESID 112 (V): CA 61.660 61.660 63.667 -2.007 RESID 112 (V): CB 32.330 32.330 31.939 0.391 RESID 112 (V): H 8.067 8.067 8.282 -0.215 RESID 113 (V): N 124.249 124.249 117.331 6.918 RESID 113 (V): HA 4.115 4.115 4.464 -0.349 RESID 113 (V): CA 61.450 61.450 61.237 0.213 RESID 113 (V): CB 32.345 32.345 33.963 -1.618 RESID 113 (V): H 8.167 8.167 7.445 0.722 RESID 114 (E): N 125.288 125.288 119.265 6.023 RESID 114 (E): HA 4.309 4.309 4.066 0.243 RESID 114 (E): CA 55.690 55.690 57.134 -1.444 RESID 114 (E): CB 30.050 30.050 29.160 0.889 RESID 114 (E): H 8.405 8.405 8.359 0.046 RESID 115 (E): N 123.990 123.990 120.902 3.088 RESID 115 (E): HA 4.563 4.563 4.595 -0.032 RESID 115 (E): CA 53.725 53.725 54.864 -1.139 RESID 115 (E): CB 29.435 29.435 29.855 -0.420 RESID 115 (E): H 8.392 8.392 8.200 0.192 RESID 116 (P): HA 4.430 4.430 4.450 -0.020 RESID 116 (P): CA 62.670 62.670 63.041 -0.371 RESID 116 (P): CB 31.655 31.655 31.031 0.624 RESID 117 (V): N 121.339 121.339 113.074 8.265 RESID 117 (V): HA 4.076 4.076 3.666 0.410 RESID 117 (V): CA 61.990 61.990 62.584 -0.593 RESID 117 (V): CB 31.820 31.820 32.245 -0.425 RESID 117 (V): H 8.266 8.266 7.522 0.744 RESID 118 (V): N 124.762 124.762 124.316 0.446 RESID 118 (V): HA 4.116 4.116 4.082 0.034 RESID 118 (V): H 8.202 8.202 8.315 -0.113 RESID 119 (E): N 125.304 125.304 126.196 -0.892 RESID 119 (E): H 8.479 8.479 8.362 0.117 RESID 120 (R): HA 4.395 4.395 4.337 0.058 RESID 120 (R): CA 55.350 55.350 55.771 -0.421 RESID 120 (R): CB 30.565 30.565 30.317 0.248 RESID 121 (N): N 120.465 120.465 123.948 -3.483 RESID 121 (N): HA 4.754 4.754 4.589 0.165 RESID 121 (N): H 8.536 8.536 8.312 0.224 N HA C CA CB H RESID 10 (M): 0.427 0.172 ----- -2.258 -0.705 0.259 RESID 11 (D): 5.840 -0.126 ----- -0.166 -0.674 0.124 RESID 12 (T): -0.513 0.093 ----- -1.771 0.263 0.169 RESID 13 (V): 2.223 0.474 ----- -3.437 0.117 0.073 RESID 14 (P): ----- -0.298 ----- 0.697 -1.220 ----- RESID 15 (D): 3.268 0.084 ----- -2.423 -0.505 0.036 RESID 16 (N): 1.947 -0.055 ----- -0.829 -1.354 0.201 RESID 17 (H): -3.606 -0.504 ----- 1.944 -0.915 -0.043 RESID 18 (R): 3.281 0.105 ----- -1.949 -0.499 -0.776 RESID 19 (N): 1.181 0.575 ----- -0.705 -0.481 1.869 RESID 20 (K): -4.213 1.129 ----- -0.470 3.420 0.008 RESID 21 (F): -7.031 -0.057 ----- 1.374 0.253 1.232 RESID 22 (K): -0.942 0.210 ----- 1.218 -0.103 0.308 RESID 23 (V): -0.613 1.148 ----- -0.939 2.610 0.348 RESID 24 (I): 1.591 0.358 ----- 0.078 1.987 0.558 RESID 25 (N): 0.523 -0.335 ----- 0.355 0.612 0.711 RESID 26 (V): -1.652 0.200 ----- -1.828 0.439 0.104 RESID 27 (D): -8.510 -0.772 ----- -2.262 ----- -0.616 RESID 28 (D): -12.199 -0.129 ----- 0.240 -0.852 -1.011 RESID 29 (D): -1.382 0.089 ----- -0.394 0.536 -0.192 RESID 30 (G): -0.247 ----- ----- -0.803 ----- -0.062 RESID 31 (N): 1.208 -0.271 ----- 0.673 -2.147 0.557 RESID 32 (E): -6.132 -0.321 ----- 0.009 ----- -0.414 RESID 33 (L): 2.498 0.190 ----- -1.083 -0.502 0.379 RESID 34 (G): 3.721 ----- ----- 0.595 ----- 0.481 RESID 35 (S): 0.205 0.851 ----- -1.349 1.555 0.460 RESID 36 (G): -0.521 ----- ----- 1.884 ----- 1.290 RESID 37 (I): 2.482 0.489 ----- -1.562 -0.341 0.092 RESID 38 (M): 6.041 0.844 ----- -0.616 1.930 0.479 RESID 39 (E): 1.569 1.020 ----- -2.115 4.733 0.992 RESID 40 (L): -3.298 0.571 ----- -0.227 0.404 -0.349 RESID 41 (T): 0.654 0.362 ----- -0.253 -2.268 0.830 RESID 42 (D): -1.369 0.446 ----- -1.411 -0.712 -0.217 RESID 43 (T): -0.901 0.929 ----- 0.056 0.786 0.219 RESID 44 (E): -2.998 -0.843 ----- -1.099 0.785 -0.265 RESID 45 (L): -5.069 0.139 ----- -0.980 1.663 -0.853 RESID 46 (I): -2.030 0.231 ----- 1.575 4.127 0.142 RESID 47 (L): -3.940 0.368 ----- -1.593 2.829 0.856 RESID 48 (Y): 0.840 0.310 ----- 0.058 1.819 0.868 RESID 49 (T): -2.449 0.284 ----- -0.262 0.522 0.931 RESID 50 (R): 0.058 -0.076 ----- -1.330 -0.297 -0.003 RESID 51 (K): -0.570 -0.308 ----- 0.448 -1.597 0.328 RESID 52 (R): -4.282 0.172 ----- -1.614 0.321 0.060 RESID 53 (D): 4.282 0.353 ----- -0.791 -0.250 0.440 RESID 54 (S): -0.075 0.561 ----- -2.150 2.788 0.195 RESID 55 (V): -2.464 0.088 ----- -2.630 1.112 -0.585 RESID 56 (K): 2.521 0.273 ----- 0.174 0.485 -0.754 RESID 57 (W): 2.788 -0.185 ----- 1.382 -0.324 1.251 RESID 58 (H): -0.857 -0.593 ----- -0.310 -1.014 0.262 RESID 59 (Y): 1.239 0.097 ----- 0.130 -1.738 -0.695 RESID 60 (L): -3.624 -0.171 ----- 0.683 0.164 1.042 RESID 61 (C): -0.458 0.701 ----- -0.066 -2.056 0.767 RESID 62 (L): -1.808 0.414 ----- -1.395 0.909 0.432 RESID 63 (R): -0.124 ----- ----- ----- ----- 0.328 RESID 64 (R): -5.658 0.822 ----- -1.655 3.028 -0.181 RESID 65 (Y): -5.226 0.316 ----- 1.039 -1.345 -0.151 RESID 66 (G): -3.850 ----- ----- 2.342 ----- 0.245 RESID 67 (Y): -2.745 -0.019 ----- -1.363 1.930 0.094 RESID 68 (D): -6.065 -0.438 ----- 3.688 2.345 -0.470 RESID 69 (S): 1.749 -0.202 ----- ----- -2.848 0.411 RESID 70 (N): 4.132 0.607 ----- -2.212 0.135 -0.207 RESID 71 (L): 1.458 0.631 ----- -0.696 1.107 0.217 RESID 72 (F): -6.206 0.054 ----- -0.278 1.161 -0.272 RESID 73 (S): 1.514 0.868 ----- -0.437 0.692 0.350 RESID 74 (F): 0.874 0.015 ----- -0.158 0.580 -0.203 RESID 75 (E): ----- 1.001 ----- -3.429 1.467 ----- RESID 76 (S): 0.658 0.079 ----- -1.078 3.630 0.646 RESID 77 (G): -5.426 ----- ----- 0.391 ----- -0.245 RESID 78 (R): -3.639 -0.592 ----- ----- ----- 2.209 RESID 79 (R): 0.908 0.310 ----- -1.671 -2.894 0.898 RESID 80 (C): -7.321 0.393 ----- -1.311 -0.743 0.036 RESID 81 (Q): 1.825 0.012 ----- 0.849 -0.554 0.290 RESID 82 (T): -2.898 -0.321 ----- 2.200 1.084 0.362 RESID 83 (G): 3.034 ----- ----- -2.775 ----- -0.298 RESID 84 (Q): 3.635 ----- ----- ----- ----- 0.159 RESID 85 (G): 4.922 ----- ----- ----- ----- 0.295 RESID 86 (I): -3.847 0.186 ----- -2.007 2.288 -0.334 RESID 87 (F): -6.107 0.064 ----- 0.605 0.473 -0.372 RESID 88 (A): -4.447 1.112 ----- 0.591 0.881 0.923 RESID 89 (F): -1.196 0.473 ----- -0.059 0.696 0.409 RESID 90 (K): -2.194 0.927 ----- -1.480 2.302 0.876 RESID 91 (C): 2.967 0.132 ----- 0.929 -1.148 1.328 RESID 92 (A): ----- 0.262 ----- 0.474 -0.602 ----- RESID 93 (R): -1.028 0.719 ----- 0.829 2.879 0.459 RESID 94 (A): -1.803 -0.464 ----- -0.554 -0.680 -0.857 RESID 95 (E): -1.883 -0.441 ----- -0.455 1.340 -0.237 RESID 96 (E): -1.389 -0.075 ----- 0.064 0.993 -0.650 RESID 97 (L): 3.008 -1.119 ----- 0.295 -0.894 -0.783 RESID 98 (F): -0.932 -0.504 ----- 0.230 ----- -1.028 RESID 99 (N): -1.594 0.025 ----- -0.465 -1.214 0.185 RESID 100 (M): 1.532 -0.193 ----- -0.374 -0.666 -0.167 RESID 101 (L): 0.749 -0.519 ----- -0.629 -0.410 -0.723 RESID 102 (Q): -1.011 -0.181 ----- -0.501 0.483 -0.281 RESID 103 (E): -1.649 -0.152 ----- -0.209 -0.568 -0.670 RESID 104 (I): -0.459 -0.041 ----- -0.883 0.135 -0.819 RESID 105 (M): -1.223 -0.141 ----- -2.179 ----- -0.447 RESID 106 (Q): -1.328 0.079 ----- -1.721 -0.480 -0.073 RESID 107 (N): 3.323 -0.049 ----- -0.732 -1.048 -0.440 RESID 108 (N): 1.379 -0.124 ----- -1.100 -2.037 -0.055 RESID 109 (S): 3.088 0.451 ----- -3.089 0.293 0.294 RESID 110 (I): 0.976 0.499 ----- -1.476 1.288 0.093 RESID 111 (N): -0.948 -0.218 ----- 0.035 -2.762 0.164 RESID 112 (V): -0.553 0.092 ----- -2.007 0.391 -0.215 RESID 113 (V): 6.918 -0.349 ----- 0.213 -1.618 0.722 RESID 114 (E): 6.023 0.243 ----- -1.444 0.889 0.046 RESID 115 (E): 3.088 -0.032 ----- -1.139 -0.420 0.192 RESID 116 (P): ----- -0.020 ----- -0.371 0.624 ----- RESID 117 (V): 8.265 0.410 ----- -0.593 -0.425 0.744 RESID 118 (V): 0.446 0.034 ----- ----- ----- -0.113 RESID 119 (E): -0.892 ----- ----- ----- ----- 0.117 RESID 120 (R): ----- 0.058 ----- -0.421 0.248 ----- RESID 121 (N): -3.483 0.165 ----- ----- ----- 0.224 DATA CS_STAT_INFO N RMS: 3.471 ppm Count: 107 Average Difference: 0.505 +/- 3.450 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 117 Average Difference: -0.126 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 105 Average Difference: 0.523 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.543 ppm Count: 96 Average Difference: -0.276 +/- 1.526 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 107 Average Difference: -0.145 +/- 0.593 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.924 -0.305 RESID 9 (H): CA 56.148 56.148 56.378 -0.230 RESID 9 (H): CB 29.609 29.609 30.113 -0.504 RESID 10 (M): N 120.964 120.964 119.228 1.736 RESID 10 (M): HA 4.395 4.395 4.482 -0.087 RESID 10 (M): CA 55.153 55.153 56.828 -1.675 RESID 10 (M): CB 32.293 32.293 33.533 -1.240 RESID 10 (M): H 8.274 8.274 7.862 0.412 RESID 11 (D): N 120.989 120.989 116.876 4.113 RESID 11 (D): HA 4.746 4.746 4.700 0.046 RESID 11 (D): CA 54.200 54.200 53.666 0.534 RESID 11 (D): CB 40.200 40.200 42.050 -1.850 RESID 11 (D): H 8.281 8.281 8.206 0.075 RESID 12 (T): N 113.244 113.244 114.391 -1.147 RESID 12 (T): HA 4.312 4.312 4.171 0.141 RESID 12 (T): CA 61.218 61.218 62.635 -1.417 RESID 12 (T): CB 69.316 69.316 68.621 0.695 RESID 12 (T): H 7.979 7.979 7.678 0.301 RESID 13 (V): N 123.579 123.579 127.290 -3.711 RESID 13 (V): HA 4.404 4.404 4.127 0.277 RESID 13 (V): CA 59.234 59.234 59.443 -0.208 RESID 13 (V): CB 32.299 32.299 33.323 -1.024 RESID 13 (V): H 8.021 8.021 8.097 -0.076 RESID 14 (P): HA 4.427 4.427 4.505 -0.078 RESID 14 (P): CA 62.900 62.900 62.545 0.354 RESID 14 (P): CB 31.790 31.790 32.322 -0.532 RESID 15 (D): N 120.556 120.556 117.647 2.909 RESID 15 (D): HA 4.452 4.452 4.373 0.079 RESID 15 (D): CA 54.421 54.421 55.961 -1.540 RESID 15 (D): CB 40.558 40.558 40.756 -0.198 RESID 15 (D): H 8.471 8.471 8.555 -0.084 RESID 16 (N): N 116.991 116.991 115.682 1.309 RESID 16 (N): HA 4.604 4.604 4.673 -0.069 RESID 16 (N): CA 52.282 52.282 52.356 -0.074 RESID 16 (N): CB 37.731 37.731 40.125 -2.394 RESID 16 (N): H 8.111 8.111 7.706 0.405 RESID 17 (H): N 119.335 119.335 119.094 0.241 RESID 17 (H): HA 4.412 4.412 4.820 -0.408 RESID 17 (H): CA 56.436 56.436 55.570 0.866 RESID 17 (H): CB 30.009 30.009 32.081 -2.072 RESID 17 (H): H 8.014 8.014 8.623 -0.609 RESID 18 (R): N 122.269 122.269 127.066 -4.797 RESID 18 (R): HA 3.983 3.983 3.881 0.102 RESID 18 (R): CA 57.419 57.419 57.954 -0.535 RESID 18 (R): CB 29.781 29.781 30.227 -0.446 RESID 18 (R): H 8.209 8.209 8.557 -0.348 RESID 19 (N): N 114.495 114.495 113.192 1.303 RESID 19 (N): HA 4.715 4.715 4.226 0.489 RESID 19 (N): CA 52.723 52.723 55.009 -2.286 RESID 19 (N): CB 38.034 38.034 38.639 -0.605 RESID 19 (N): H 8.565 8.565 7.864 0.701 RESID 20 (K): N 117.932 117.932 120.762 -2.830 RESID 20 (K): HA 5.257 5.257 4.303 0.954 RESID 20 (K): CA 54.736 54.736 55.424 -0.688 RESID 20 (K): CB 35.015 35.015 31.718 3.297 RESID 20 (K): H 7.040 7.040 7.481 -0.441 RESID 21 (F): N 120.620 120.620 128.068 -7.448 RESID 21 (F): HA 4.509 4.509 4.608 -0.099 RESID 21 (F): CA 55.921 55.921 54.666 1.255 RESID 21 (F): CB 42.198 42.198 41.548 0.650 RESID 21 (F): H 9.389 9.389 8.208 1.181 RESID 22 (K): N 125.637 125.637 126.920 -1.283 RESID 22 (K): HA 4.737 4.737 4.530 0.207 RESID 22 (K): CA 56.972 56.972 55.651 1.321 RESID 22 (K): CB 31.306 31.306 31.405 -0.099 RESID 22 (K): H 9.258 9.258 8.975 0.283 RESID 23 (V): N 118.282 118.282 119.136 -0.854 RESID 23 (V): HA 5.627 5.627 4.474 1.153 RESID 23 (V): CA 58.385 58.385 59.204 -0.819 RESID 23 (V): CB 36.516 36.516 34.094 2.422 RESID 23 (V): H 8.672 8.672 8.134 0.538 RESID 24 (I): N 120.397 120.397 118.824 1.573 RESID 24 (I): HA 4.813 4.813 4.509 0.304 RESID 24 (I): CA 60.161 60.161 59.885 0.277 RESID 24 (I): CB 42.068 42.068 40.462 1.606 RESID 24 (I): H 8.824 8.824 8.317 0.507 RESID 25 (N): N 127.655 127.655 127.180 0.475 RESID 25 (N): HA 4.501 4.501 4.854 -0.353 RESID 25 (N): CA 54.201 54.201 53.876 0.325 RESID 25 (N): CB 39.520 39.520 38.871 0.649 RESID 25 (N): H 9.232 9.232 8.551 0.681 RESID 26 (V): N 116.322 116.322 118.203 -1.881 RESID 26 (V): HA 5.542 5.542 5.310 0.232 RESID 26 (V): CA 57.772 57.772 59.655 -1.883 RESID 26 (V): CB 35.270 35.270 34.714 0.556 RESID 26 (V): H 7.680 7.680 7.560 0.120 RESID 27 (D): N 117.000 117.000 125.674 -8.674 RESID 27 (D): HA 4.093 4.093 4.864 -0.771 RESID 27 (D): CA 50.962 50.962 53.250 -2.288 RESID 27 (D): H 7.500 7.500 8.083 -0.583 RESID 28 (D): N 112.540 112.540 124.101 -11.561 RESID 28 (D): HA 4.171 4.171 4.340 -0.169 RESID 28 (D): CA 56.298 56.298 56.017 0.281 RESID 28 (D): CB 40.084 40.084 40.639 -0.555 RESID 28 (D): H 7.922 7.922 8.966 -1.044 RESID 29 (D): N 115.319 115.319 116.436 -1.117 RESID 29 (D): HA 4.745 4.745 4.658 0.087 RESID 29 (D): CA 53.451 53.451 54.026 -0.575 RESID 29 (D): CB 42.004 42.004 41.684 0.320 RESID 29 (D): H 7.809 7.809 8.209 -0.400 RESID 30 (G): N 108.887 108.887 108.857 0.030 RESID 30 (G): CA 44.489 44.489 45.302 -0.813 RESID 30 (G): H 8.196 8.196 8.310 -0.114 RESID 31 (N): N 119.906 119.906 118.003 1.903 RESID 31 (N): HA 4.483 4.483 4.821 -0.338 RESID 31 (N): CA 53.201 53.201 52.288 0.913 RESID 31 (N): CB 37.611 37.611 40.130 -2.518 RESID 31 (N): H 8.643 8.643 8.028 0.615 RESID 32 (E): N 119.114 119.114 125.182 -6.068 RESID 32 (E): HA 3.899 3.899 4.274 -0.375 RESID 32 (E): CA 57.461 57.461 57.289 0.172 RESID 32 (E): H 8.525 8.525 8.932 -0.407 RESID 33 (L): N 126.117 126.117 123.083 3.034 RESID 33 (L): HA 4.609 4.609 4.426 0.183 RESID 33 (L): CA 52.925 52.925 54.145 -1.220 RESID 33 (L): CB 40.756 40.756 41.668 -0.912 RESID 33 (L): H 8.817 8.817 8.369 0.448 RESID 34 (G): N 108.970 108.970 107.138 1.832 RESID 34 (G): CA 44.989 44.989 44.715 0.274 RESID 34 (G): H 8.228 8.228 7.786 0.442 RESID 35 (S): N 118.388 118.388 117.883 0.505 RESID 35 (S): HA 5.465 5.465 4.507 0.958 RESID 35 (S): CA 57.205 57.205 58.452 -1.247 RESID 35 (S): CB 65.393 65.393 63.662 1.731 RESID 35 (S): H 8.776 8.776 8.362 0.414 RESID 36 (G): N 109.081 109.081 110.320 -1.239 RESID 36 (G): CA 45.485 45.485 43.468 2.018 RESID 36 (G): H 9.013 9.013 7.679 1.334 RESID 37 (I): N 121.560 121.560 118.955 2.605 RESID 37 (I): HA 5.104 5.104 4.656 0.448 RESID 37 (I): CA 58.122 58.122 59.387 -1.265 RESID 37 (I): CB 40.465 40.465 41.392 -0.927 RESID 37 (I): H 8.779 8.779 8.605 0.174 RESID 38 (M): N 128.553 128.553 122.667 5.886 RESID 38 (M): HA 5.735 5.735 4.805 0.930 RESID 38 (M): CA 53.008 53.008 53.575 -0.567 RESID 38 (M): CB 36.446 36.446 34.513 1.933 RESID 38 (M): H 9.827 9.827 9.379 0.448 RESID 39 (E): N 129.378 129.378 128.002 1.376 RESID 39 (E): HA 5.500 5.500 4.563 0.937 RESID 39 (E): CA 53.455 53.455 55.695 -2.240 RESID 39 (E): CB 34.536 34.536 29.855 4.681 RESID 39 (E): H 10.160 10.160 9.088 1.072 RESID 40 (L): N 127.174 127.174 130.309 -3.135 RESID 40 (L): HA 5.078 5.078 4.514 0.564 RESID 40 (L): CA 54.440 54.440 54.957 -0.517 RESID 40 (L): CB 42.013 42.013 42.130 -0.117 RESID 40 (L): H 8.334 8.334 8.739 -0.405 RESID 41 (T): N 115.971 115.971 116.838 -0.867 RESID 41 (T): HA 5.012 5.012 4.711 0.301 RESID 41 (T): CA 59.113 59.113 59.506 -0.393 RESID 41 (T): CB 69.295 69.295 70.967 -1.672 RESID 41 (T): H 8.682 8.682 8.044 0.638 RESID 42 (D): N 117.467 117.467 119.091 -1.624 RESID 42 (D): HA 4.615 4.615 4.218 0.397 RESID 42 (D): CA 56.692 56.692 57.839 -1.147 RESID 42 (D): CB 39.791 39.791 40.633 -0.842 RESID 42 (D): H 8.794 8.794 8.684 0.110 RESID 43 (T): N 104.010 104.010 105.383 -1.373 RESID 43 (T): HA 4.412 4.412 3.540 0.872 RESID 43 (T): CA 61.601 61.601 61.524 0.077 RESID 43 (T): CB 71.362 71.362 70.629 0.733 RESID 43 (T): H 7.763 7.763 7.365 0.398 RESID 44 (E): N 118.980 118.980 122.026 -3.046 RESID 44 (E): HA 4.170 4.170 5.026 -0.856 RESID 44 (E): CA 53.940 53.940 55.175 -1.235 RESID 44 (E): CB 33.487 33.487 33.097 0.390 RESID 44 (E): H 7.263 7.263 7.663 -0.400 RESID 45 (L): N 122.138 122.138 127.405 -5.267 RESID 45 (L): HA 4.972 4.972 4.949 0.023 RESID 45 (L): CA 53.721 53.721 54.562 -0.841 RESID 45 (L): CB 44.238 44.238 42.632 1.606 RESID 45 (L): H 8.314 8.314 9.258 -0.944 RESID 46 (I): N 124.244 124.244 126.399 -2.155 RESID 46 (I): HA 4.724 4.724 4.496 0.228 RESID 46 (I): CA 60.310 60.310 58.838 1.472 RESID 46 (I): CB 40.490 40.490 36.250 4.240 RESID 46 (I): H 9.154 9.154 9.109 0.045 RESID 47 (L): N 127.510 127.510 131.440 -3.930 RESID 47 (L): HA 5.266 5.266 4.906 0.360 RESID 47 (L): CA 52.706 52.706 54.323 -1.617 RESID 47 (L): CB 45.736 45.736 42.846 2.890 RESID 47 (L): H 9.378 9.378 8.433 0.945 RESID 48 (Y): N 128.014 128.014 127.244 0.770 RESID 48 (Y): HA 5.034 5.034 4.703 0.331 RESID 48 (Y): CA 56.437 56.437 56.510 -0.073 RESID 48 (Y): CB 38.791 38.791 36.925 1.866 RESID 48 (Y): H 9.724 9.724 8.810 0.914 RESID 49 (T): N 115.097 115.097 116.723 -1.626 RESID 49 (T): HA 4.813 4.813 4.574 0.239 RESID 49 (T): CA 60.349 60.349 60.531 -0.182 RESID 49 (T): CB 70.967 70.967 70.665 0.302 RESID 49 (T): H 8.659 8.659 7.781 0.878 RESID 50 (R): N 120.411 120.411 120.268 0.143 RESID 50 (R): HA 4.199 4.199 4.157 0.042 RESID 50 (R): CA 57.447 57.447 59.494 -2.047 RESID 50 (R): CB 29.774 29.774 30.314 -0.540 RESID 50 (R): H 8.649 8.649 8.830 -0.181 RESID 51 (K): N 117.579 117.579 116.907 0.672 RESID 51 (K): HA 4.163 4.163 4.493 -0.330 RESID 51 (K): CA 56.678 56.678 56.525 0.153 RESID 51 (K): CB 31.357 31.357 32.662 -1.305 RESID 51 (K): H 8.406 8.406 8.131 0.275 RESID 52 (R): N 116.662 116.662 121.402 -4.740 RESID 52 (R): HA 4.442 4.442 4.293 0.149 RESID 52 (R): CA 55.305 55.305 56.555 -1.250 RESID 52 (R): CB 30.750 30.750 29.926 0.824 RESID 52 (R): H 7.973 7.973 7.987 -0.014 RESID 53 (D): N 119.760 119.760 115.949 3.811 RESID 53 (D): HA 4.760 4.760 4.363 0.397 RESID 53 (D): CA 53.891 53.891 55.009 -1.118 RESID 53 (D): CB 41.007 41.007 41.135 -0.128 RESID 53 (D): H 8.066 8.066 7.845 0.221 RESID 54 (S): N 116.756 116.756 116.322 0.434 RESID 54 (S): HA 4.891 4.891 4.201 0.690 RESID 54 (S): CA 57.072 57.072 59.420 -2.348 RESID 54 (S): CB 64.473 64.473 61.560 2.913 RESID 54 (S): H 8.477 8.477 8.348 0.129 RESID 55 (V): N 122.716 122.716 124.419 -1.703 RESID 55 (V): HA 3.948 3.948 3.912 0.036 RESID 55 (V): CA 60.456 60.456 62.943 -2.487 RESID 55 (V): CB 33.538 33.538 33.023 0.515 RESID 55 (V): H 8.334 8.334 8.871 -0.537 RESID 56 (K): N 121.568 121.568 120.671 0.897 RESID 56 (K): HA 5.271 5.271 4.925 0.346 RESID 56 (K): CA 53.691 53.691 54.610 -0.919 RESID 56 (K): CB 35.803 35.803 35.098 0.705 RESID 56 (K): H 7.501 7.501 7.905 -0.404 RESID 57 (W): N 123.638 123.638 123.269 0.369 RESID 57 (W): HA 4.665 4.665 4.801 -0.136 RESID 57 (W): CA 57.762 57.762 56.412 1.350 RESID 57 (W): CB 31.550 31.550 30.761 0.789 RESID 57 (W): H 9.453 9.453 8.740 0.713 RESID 58 (H): N 125.312 125.312 126.310 -0.998 RESID 58 (H): HA 4.539 4.539 5.101 -0.562 RESID 58 (H): CA 57.184 57.184 57.390 -0.206 RESID 58 (H): CB 30.325 30.325 31.311 -0.986 RESID 58 (H): H 9.024 9.024 8.760 0.264 RESID 59 (Y): N 126.691 126.691 125.744 0.947 RESID 59 (Y): HA 4.352 4.352 4.177 0.175 RESID 59 (Y): CA 59.699 59.699 59.905 -0.206 RESID 59 (Y): CB 36.527 36.527 38.107 -1.580 RESID 59 (Y): H 8.079 8.079 8.975 -0.896 RESID 60 (L): N 114.859 114.859 117.609 -2.750 RESID 60 (L): HA 4.237 4.237 4.351 -0.114 RESID 60 (L): CA 56.099 56.099 55.477 0.622 RESID 60 (L): CB 40.554 40.554 39.916 0.638 RESID 60 (L): H 9.307 9.307 8.152 1.155 RESID 61 (C): N 114.415 114.415 115.730 -1.315 RESID 61 (C): HA 5.246 5.246 4.591 0.655 RESID 61 (C): CA 57.433 57.433 58.098 -0.665 RESID 61 (C): CB 28.066 28.066 31.029 -2.963 RESID 61 (C): H 8.421 8.421 7.714 0.707 RESID 62 (L): N 122.413 122.413 124.040 -1.627 RESID 62 (L): HA 4.747 4.747 4.339 0.408 RESID 62 (L): CA 54.438 54.438 55.828 -1.390 RESID 62 (L): CB 41.039 41.039 40.072 0.967 RESID 62 (L): H 7.702 7.702 7.422 0.280 RESID 63 (R): N 122.839 122.839 121.628 1.211 RESID 63 (R): H 9.301 9.301 8.898 0.403 RESID 64 (R): N 111.512 111.512 117.630 -6.118 RESID 64 (R): HA 5.486 5.486 4.678 0.808 RESID 64 (R): CA 53.645 53.645 55.240 -1.595 RESID 64 (R): CB 35.005 35.005 31.842 3.163 RESID 64 (R): H 7.457 7.457 7.614 -0.157 RESID 65 (Y): N 115.127 115.127 120.163 -5.036 RESID 65 (Y): HA 5.540 5.540 5.238 0.302 RESID 65 (Y): CA 56.189 56.189 55.227 0.962 RESID 65 (Y): CB 39.514 39.514 40.819 -1.304 RESID 65 (Y): H 8.340 8.340 8.502 -0.162 RESID 66 (G): N 104.938 104.938 108.847 -3.909 RESID 66 (G): CA 45.900 45.900 43.525 2.375 RESID 66 (G): H 8.950 8.950 8.636 0.314 RESID 67 (Y): N 117.143 117.143 119.907 -2.764 RESID 67 (Y): HA 5.562 5.562 5.509 0.053 RESID 67 (Y): CA 55.485 55.485 56.981 -1.496 RESID 67 (Y): CB 43.347 43.347 41.167 2.180 RESID 67 (Y): H 8.022 8.022 7.960 0.062 RESID 68 (D): N 119.290 119.290 128.851 -9.561 RESID 68 (D): HA 3.830 3.830 4.043 -0.213 RESID 68 (D): CA 55.442 55.442 54.083 1.359 RESID 68 (D): CB 46.016 46.016 42.455 3.561 RESID 68 (D): H 8.656 8.656 9.003 -0.347 RESID 69 (S): N 119.561 119.561 122.678 -3.117 RESID 69 (S): HA 4.040 4.040 4.157 -0.117 RESID 69 (S): CB 59.170 59.170 62.354 -3.184 RESID 69 (S): H 8.957 8.957 8.725 0.232 RESID 70 (N): N 119.438 119.438 111.624 7.814 RESID 70 (N): HA 5.132 5.132 4.518 0.614 RESID 70 (N): CA 51.988 51.988 54.500 -2.512 RESID 70 (N): CB 37.278 37.278 36.979 0.299 RESID 70 (N): H 8.502 8.502 8.756 -0.254 RESID 71 (L): N 120.481 120.481 119.781 0.700 RESID 71 (L): HA 5.565 5.565 4.900 0.665 RESID 71 (L): CA 53.451 53.451 53.968 -0.517 RESID 71 (L): CB 45.736 45.736 43.783 1.953 RESID 71 (L): H 8.807 8.807 7.696 1.111 RESID 72 (F): N 120.815 120.815 127.503 -6.688 RESID 72 (F): HA 5.527 5.527 5.414 0.113 RESID 72 (F): CA 55.184 55.184 55.477 -0.293 RESID 72 (F): CB 43.863 43.863 42.615 1.248 RESID 72 (F): H 9.439 9.439 9.705 -0.266 RESID 73 (S): N 120.270 120.270 118.985 1.285 RESID 73 (S): HA 5.387 5.387 4.748 0.639 RESID 73 (S): CA 54.994 54.994 55.087 -0.093 RESID 73 (S): CB 66.409 66.409 65.858 0.551 RESID 73 (S): H 8.597 8.597 8.150 0.447 RESID 74 (F): N 117.157 117.157 116.697 0.460 RESID 74 (F): HA 5.261 5.261 5.373 -0.112 RESID 74 (F): CA 55.699 55.699 55.800 -0.101 RESID 74 (F): CB 41.903 41.903 41.476 0.427 RESID 74 (F): H 8.050 8.050 8.680 -0.630 RESID 75 (E): HA 5.736 5.736 5.047 0.689 RESID 75 (E): CA 51.709 51.709 54.922 -3.213 RESID 75 (E): CB 31.820 31.820 31.074 0.746 RESID 76 (S): N 123.656 123.656 123.329 0.327 RESID 76 (S): HA 5.243 5.243 5.445 -0.202 RESID 76 (S): CA 56.906 56.906 56.546 0.360 RESID 76 (S): CB 67.886 67.886 64.643 3.243 RESID 76 (S): H 9.930 9.930 8.835 1.095 RESID 77 (G): N 105.906 105.906 112.709 -6.803 RESID 77 (G): CA 45.000 45.000 45.604 -0.604 RESID 77 (G): H 8.939 8.939 8.670 0.269 RESID 78 (R): N 114.676 114.676 120.481 -5.805 RESID 78 (R): HA 4.017 4.017 4.465 -0.448 RESID 78 (R): H 9.680 9.680 7.939 1.741 RESID 79 (R): N 121.801 121.801 119.102 2.699 RESID 79 (R): HA 4.573 4.573 4.138 0.435 RESID 79 (R): CA 54.928 54.928 56.818 -1.890 RESID 79 (R): CB 27.070 27.070 30.220 -3.150 RESID 79 (R): H 9.389 9.389 8.425 0.964 RESID 80 (C): N 113.901 113.901 119.835 -5.934 RESID 80 (C): HA 4.888 4.888 4.537 0.351 RESID 80 (C): CA 55.965 55.965 57.821 -1.856 RESID 80 (C): CB 29.598 29.598 30.829 -1.231 RESID 80 (C): H 7.994 7.994 8.177 -0.183 RESID 81 (Q): N 122.839 122.839 126.018 -3.179 RESID 81 (Q): HA 4.096 4.096 3.939 0.157 RESID 81 (Q): CA 58.939 58.939 58.745 0.194 RESID 81 (Q): CB 28.340 28.340 28.796 -0.456 RESID 81 (Q): H 8.950 8.950 8.953 -0.003 RESID 82 (T): N 107.297 107.297 108.997 -1.700 RESID 82 (T): HA 4.207 4.207 4.502 -0.295 RESID 82 (T): CA 63.147 63.147 60.821 2.326 RESID 82 (T): CB 70.591 70.591 68.862 1.730 RESID 82 (T): H 8.345 8.345 8.035 0.310 RESID 83 (G): N 112.681 112.681 111.332 1.349 RESID 83 (G): CA 43.994 43.994 47.146 -3.152 RESID 83 (G): H 7.820 7.820 8.214 -0.394 RESID 84 (Q): N 119.972 119.972 116.241 3.731 RESID 84 (Q): H 8.622 8.622 8.556 0.066 RESID 85 (G): N 111.040 111.040 106.357 4.683 RESID 85 (G): H 8.056 8.056 8.043 0.013 RESID 86 (I): N 121.645 121.645 125.525 -3.880 RESID 86 (I): HA 4.286 4.286 4.206 0.080 RESID 86 (I): CA 60.162 60.162 60.971 -0.809 RESID 86 (I): CB 38.542 38.542 35.388 3.154 RESID 86 (I): H 8.021 8.021 8.189 -0.168 RESID 87 (F): N 123.890 123.890 129.813 -5.923 RESID 87 (F): HA 4.626 4.626 4.492 0.134 RESID 87 (F): CA 54.944 54.944 54.411 0.533 RESID 87 (F): CB 42.003 42.003 42.170 -0.167 RESID 87 (F): H 8.476 8.476 9.035 -0.559 RESID 88 (A): N 124.824 124.824 128.450 -3.626 RESID 88 (A): HA 5.281 5.281 4.322 0.959 RESID 88 (A): CA 50.204 50.204 49.833 0.371 RESID 88 (A): CB 22.335 22.335 21.812 0.523 RESID 88 (A): H 9.149 9.149 8.277 0.872 RESID 89 (F): N 118.047 118.047 119.300 -1.253 RESID 89 (F): HA 5.445 5.445 5.004 0.441 RESID 89 (F): CA 55.705 55.705 55.579 0.126 RESID 89 (F): CB 43.496 43.496 42.805 0.691 RESID 89 (F): H 9.423 9.423 9.040 0.383 RESID 90 (K): N 122.937 122.937 125.578 -2.641 RESID 90 (K): HA 5.505 5.505 4.640 0.865 RESID 90 (K): CA 54.828 54.828 56.328 -1.500 RESID 90 (K): CB 34.013 34.013 31.524 2.489 RESID 90 (K): H 9.943 9.943 9.237 0.706 RESID 91 (C): N 126.115 126.115 122.718 3.397 RESID 91 (C): HA 4.753 4.753 4.663 0.090 RESID 91 (C): CA 58.175 58.175 57.147 1.028 RESID 91 (C): CB 28.809 28.809 28.888 -0.079 RESID 91 (C): H 9.689 9.689 8.211 1.478 RESID 92 (A): HA 4.431 4.431 4.214 0.217 RESID 92 (A): CA 54.710 54.710 54.661 0.049 RESID 92 (A): CB 17.863 17.863 18.714 -0.851 RESID 93 (R): N 117.248 117.248 117.555 -0.307 RESID 93 (R): HA 5.012 5.012 4.107 0.905 RESID 93 (R): CA 53.957 53.957 53.891 0.067 RESID 93 (R): CB 30.803 30.803 27.020 3.783 RESID 93 (R): H 7.964 7.964 8.094 -0.130 RESID 94 (A): N 122.369 122.369 123.900 -1.531 RESID 94 (A): HA 3.523 3.523 3.992 -0.469 RESID 94 (A): CA 55.971 55.971 56.501 -0.529 RESID 94 (A): CB 18.096 18.096 18.887 -0.791 RESID 94 (A): H 7.310 7.310 8.176 -0.866 RESID 95 (E): N 116.205 116.205 118.196 -1.991 RESID 95 (E): HA 2.480 2.480 2.713 -0.233 RESID 95 (E): CA 58.696 58.696 59.059 -0.363 RESID 95 (E): CB 29.061 29.061 27.751 1.310 RESID 95 (E): H 8.376 8.376 8.420 -0.044 RESID 96 (E): N 119.188 119.188 120.155 -0.967 RESID 96 (E): HA 3.967 3.967 4.023 -0.056 RESID 96 (E): CA 58.900 58.900 58.469 0.431 RESID 96 (E): CB 30.030 30.030 29.142 0.888 RESID 96 (E): H 7.418 7.418 7.872 -0.454 RESID 97 (L): N 123.654 123.654 120.673 2.981 RESID 97 (L): HA 3.014 3.014 4.126 -1.112 RESID 97 (L): CA 58.719 58.719 58.410 0.309 RESID 97 (L): CB 41.013 41.013 41.892 -0.879 RESID 97 (L): H 7.847 7.847 8.524 -0.677 RESID 98 (F): N 118.746 118.746 119.471 -0.725 RESID 98 (F): HA 3.793 3.793 4.344 -0.551 RESID 98 (F): CA 61.696 61.696 61.509 0.187 RESID 98 (F): H 8.076 8.076 9.132 -1.056 RESID 99 (N): N 117.017 117.017 117.751 -0.734 RESID 99 (N): HA 4.220 4.220 3.876 0.344 RESID 99 (N): CA 55.466 55.466 55.879 -0.413 RESID 99 (N): CB 37.281 37.281 38.137 -0.856 RESID 99 (N): H 8.622 8.622 8.262 0.360 RESID 100 (M): N 121.914 121.914 120.236 1.678 RESID 100 (M): HA 4.061 4.061 4.179 -0.118 RESID 100 (M): CA 58.699 58.699 59.033 -0.334 RESID 100 (M): CB 32.048 32.048 32.585 -0.537 RESID 100 (M): H 8.316 8.316 8.532 -0.216 RESID 101 (L): N 121.094 121.094 120.199 0.895 RESID 101 (L): HA 3.580 3.580 4.078 -0.498 RESID 101 (L): CA 57.426 57.426 58.133 -0.707 RESID 101 (L): CB 41.100 41.100 41.418 -0.318 RESID 101 (L): H 8.047 8.047 8.684 -0.637 RESID 102 (Q): N 116.417 116.417 117.171 -0.754 RESID 102 (Q): HA 3.914 3.914 4.095 -0.181 RESID 102 (Q): CA 58.446 58.446 59.050 -0.604 RESID 102 (Q): CB 28.687 28.687 28.319 0.368 RESID 102 (Q): H 8.195 8.195 8.495 -0.299 RESID 103 (E): N 119.096 119.096 120.557 -1.461 RESID 103 (E): HA 3.908 3.908 4.042 -0.134 RESID 103 (E): CA 58.917 58.917 58.909 0.008 RESID 103 (E): CB 29.061 29.061 29.448 -0.386 RESID 103 (E): H 7.635 7.635 8.371 -0.736 RESID 104 (I): N 120.803 120.803 121.474 -0.671 RESID 104 (I): HA 3.601 3.601 3.560 0.041 RESID 104 (I): CA 64.710 64.710 66.056 -1.346 RESID 104 (I): CB 38.050 38.050 37.810 0.240 RESID 104 (I): H 7.965 7.965 8.739 -0.774 RESID 105 (M): N 117.016 117.016 118.371 -1.355 RESID 105 (M): HA 4.020 4.020 4.130 -0.110 RESID 105 (M): CA 57.384 57.384 59.698 -2.314 RESID 105 (M): H 8.145 8.145 8.543 -0.398 RESID 106 (Q): N 116.150 116.150 117.435 -1.285 RESID 106 (Q): HA 4.203 4.203 4.157 0.046 RESID 106 (Q): CA 56.641 56.641 58.349 -1.708 RESID 106 (Q): CB 28.113 28.113 28.597 -0.484 RESID 106 (Q): H 7.930 7.930 8.023 -0.093 RESID 107 (N): N 117.360 117.360 115.427 1.933 RESID 107 (N): HA 4.720 4.720 4.720 0.000 RESID 107 (N): CA 53.497 53.497 54.363 -0.866 RESID 107 (N): CB 38.559 38.559 39.420 -0.861 RESID 107 (N): H 7.872 7.872 8.602 -0.730 RESID 108 (N): N 118.611 118.611 117.606 1.005 RESID 108 (N): HA 4.760 4.760 4.875 -0.115 RESID 108 (N): CA 52.700 52.700 53.622 -0.922 RESID 108 (N): CB 38.518 38.518 39.793 -1.275 RESID 108 (N): H 8.144 8.144 8.303 -0.159 RESID 109 (S): N 115.704 115.704 113.143 2.561 RESID 109 (S): HA 4.519 4.519 4.062 0.457 RESID 109 (S): CA 57.700 57.700 60.261 -2.561 RESID 109 (S): CB 63.150 63.150 63.240 -0.090 RESID 109 (S): H 8.215 8.215 7.916 0.299 RESID 110 (I): N 121.954 121.954 119.756 2.198 RESID 110 (I): HA 4.212 4.212 3.738 0.474 RESID 110 (I): CA 60.886 60.886 62.029 -1.143 RESID 110 (I): CB 38.235 38.235 37.679 0.556 RESID 110 (I): H 8.061 8.061 7.808 0.253 RESID 111 (N): N 122.386 122.386 124.734 -2.348 RESID 111 (N): HA 4.782 4.782 5.000 -0.218 RESID 111 (N): CA 52.734 52.734 52.301 0.433 RESID 111 (N): CB 38.800 38.800 41.041 -2.241 RESID 111 (N): H 8.376 8.376 8.401 -0.025 RESID 112 (V): N 120.830 120.830 122.032 -1.202 RESID 112 (V): HA 4.185 4.185 4.327 -0.142 RESID 112 (V): CA 61.660 61.660 62.105 -0.445 RESID 112 (V): CB 32.330 32.330 31.631 0.699 RESID 112 (V): H 8.067 8.067 8.142 -0.075 RESID 113 (V): N 124.249 124.249 120.675 3.574 RESID 113 (V): HA 4.115 4.115 3.784 0.331 RESID 113 (V): CA 61.450 61.450 63.438 -1.988 RESID 113 (V): CB 32.345 32.345 32.828 -0.483 RESID 113 (V): H 8.167 8.167 7.753 0.414 RESID 114 (E): N 125.288 125.288 121.116 4.172 RESID 114 (E): HA 4.309 4.309 4.042 0.267 RESID 114 (E): CA 55.690 55.690 57.061 -1.371 RESID 114 (E): CB 30.050 30.050 29.530 0.520 RESID 114 (E): H 8.405 8.405 8.392 0.013 RESID 115 (E): N 123.990 123.990 122.769 1.221 RESID 115 (E): HA 4.563 4.563 4.294 0.269 RESID 115 (E): CA 53.725 53.725 55.507 -1.782 RESID 115 (E): CB 29.435 29.435 29.705 -0.270 RESID 115 (E): H 8.392 8.392 8.489 -0.097 RESID 116 (P): HA 4.430 4.430 4.349 0.081 RESID 116 (P): CA 62.670 62.670 62.780 -0.110 RESID 116 (P): CB 31.655 31.655 30.113 1.542 RESID 117 (V): N 121.339 121.339 116.463 4.876 RESID 117 (V): HA 4.076 4.076 3.677 0.399 RESID 117 (V): CA 61.990 61.990 62.515 -0.525 RESID 117 (V): CB 31.820 31.820 31.569 0.251 RESID 117 (V): H 8.266 8.266 7.917 0.349 RESID 118 (V): N 124.762 124.762 126.333 -1.571 RESID 118 (V): HA 4.116 4.116 4.045 0.071 RESID 118 (V): H 8.202 8.202 8.126 0.076 RESID 119 (E): N 125.304 125.304 126.151 -0.847 RESID 119 (E): H 8.479 8.479 8.618 -0.139 RESID 120 (R): HA 4.395 4.395 4.321 0.074 RESID 120 (R): CA 55.350 55.350 56.489 -1.139 RESID 120 (R): CB 30.565 30.565 29.689 0.876 RESID 121 (N): N 120.465 120.465 117.474 2.991 RESID 121 (N): HA 4.754 4.754 4.720 0.034 RESID 121 (N): H 8.536 8.536 7.857 0.679 N HA C CA CB H RESID 10 (M): 1.736 -0.087 ----- -1.675 -1.240 0.412 RESID 11 (D): 4.113 0.046 ----- 0.534 -1.850 0.075 RESID 12 (T): -1.147 0.141 ----- -1.417 0.695 0.301 RESID 13 (V): -3.711 0.277 ----- -0.208 -1.024 -0.076 RESID 14 (P): ----- -0.078 ----- 0.354 -0.532 ----- RESID 15 (D): 2.909 0.079 ----- -1.540 -0.198 -0.084 RESID 16 (N): 1.309 -0.069 ----- -0.074 -2.394 0.405 RESID 17 (H): 0.241 -0.408 ----- 0.866 -2.072 -0.609 RESID 18 (R): -4.797 0.102 ----- -0.535 -0.446 -0.348 RESID 19 (N): 1.303 0.489 ----- -2.286 -0.605 0.701 RESID 20 (K): -2.830 0.954 ----- -0.688 3.297 -0.441 RESID 21 (F): -7.448 -0.099 ----- 1.255 0.650 1.181 RESID 22 (K): -1.283 0.207 ----- 1.321 -0.099 0.283 RESID 23 (V): -0.854 1.153 ----- -0.819 2.422 0.538 RESID 24 (I): 1.573 0.304 ----- 0.277 1.606 0.507 RESID 25 (N): 0.475 -0.353 ----- 0.325 0.649 0.681 RESID 26 (V): -1.881 0.232 ----- -1.883 0.556 0.120 RESID 27 (D): -8.674 -0.771 ----- -2.288 ----- -0.583 RESID 28 (D): -11.561 -0.169 ----- 0.281 -0.555 -1.044 RESID 29 (D): -1.117 0.087 ----- -0.575 0.320 -0.400 RESID 30 (G): 0.030 ----- ----- -0.813 ----- -0.114 RESID 31 (N): 1.903 -0.338 ----- 0.913 -2.518 0.615 RESID 32 (E): -6.068 -0.375 ----- 0.172 ----- -0.407 RESID 33 (L): 3.034 0.183 ----- -1.220 -0.912 0.448 RESID 34 (G): 1.832 ----- ----- 0.274 ----- 0.442 RESID 35 (S): 0.505 0.958 ----- -1.247 1.731 0.414 RESID 36 (G): -1.239 ----- ----- 2.018 ----- 1.334 RESID 37 (I): 2.605 0.448 ----- -1.265 -0.927 0.174 RESID 38 (M): 5.886 0.930 ----- -0.567 1.933 0.448 RESID 39 (E): 1.376 0.937 ----- -2.240 4.681 1.072 RESID 40 (L): -3.135 0.564 ----- -0.517 -0.117 -0.405 RESID 41 (T): -0.867 0.301 ----- -0.393 -1.672 0.638 RESID 42 (D): -1.624 0.397 ----- -1.147 -0.842 0.110 RESID 43 (T): -1.373 0.872 ----- 0.077 0.733 0.398 RESID 44 (E): -3.046 -0.856 ----- -1.235 0.390 -0.400 RESID 45 (L): -5.267 0.023 ----- -0.841 1.606 -0.944 RESID 46 (I): -2.155 0.228 ----- 1.472 4.240 0.045 RESID 47 (L): -3.930 0.360 ----- -1.617 2.890 0.945 RESID 48 (Y): 0.770 0.331 ----- -0.073 1.866 0.914 RESID 49 (T): -1.626 0.239 ----- -0.182 0.302 0.878 RESID 50 (R): 0.143 0.042 ----- -2.047 -0.540 -0.181 RESID 51 (K): 0.672 -0.330 ----- 0.153 -1.305 0.275 RESID 52 (R): -4.740 0.149 ----- -1.250 0.824 -0.014 RESID 53 (D): 3.811 0.397 ----- -1.118 -0.128 0.221 RESID 54 (S): 0.434 0.690 ----- -2.348 2.913 0.129 RESID 55 (V): -1.703 0.036 ----- -2.487 0.515 -0.537 RESID 56 (K): 0.897 0.346 ----- -0.919 0.705 -0.404 RESID 57 (W): 0.369 -0.136 ----- 1.350 0.789 0.713 RESID 58 (H): -0.998 -0.562 ----- -0.206 -0.986 0.264 RESID 59 (Y): 0.947 0.175 ----- -0.206 -1.580 -0.896 RESID 60 (L): -2.750 -0.114 ----- 0.622 0.638 1.155 RESID 61 (C): -1.315 0.655 ----- -0.665 -2.963 0.707 RESID 62 (L): -1.627 0.408 ----- -1.390 0.967 0.280 RESID 63 (R): 1.211 ----- ----- ----- ----- 0.403 RESID 64 (R): -6.118 0.808 ----- -1.595 3.163 -0.157 RESID 65 (Y): -5.036 0.302 ----- 0.962 -1.304 -0.162 RESID 66 (G): -3.909 ----- ----- 2.375 ----- 0.314 RESID 67 (Y): -2.764 0.053 ----- -1.496 2.180 0.062 RESID 68 (D): -9.561 -0.213 ----- 1.359 3.561 -0.347 RESID 69 (S): -3.117 -0.117 ----- ----- -3.184 0.232 RESID 70 (N): 7.814 0.614 ----- -2.512 0.299 -0.254 RESID 71 (L): 0.700 0.665 ----- -0.517 1.953 1.111 RESID 72 (F): -6.688 0.113 ----- -0.293 1.248 -0.266 RESID 73 (S): 1.285 0.639 ----- -0.093 0.551 0.447 RESID 74 (F): 0.460 -0.112 ----- -0.101 0.427 -0.630 RESID 75 (E): ----- 0.689 ----- -3.213 0.746 ----- RESID 76 (S): 0.327 -0.202 ----- 0.360 3.243 1.095 RESID 77 (G): -6.803 ----- ----- -0.604 ----- 0.269 RESID 78 (R): -5.805 -0.448 ----- ----- ----- 1.741 RESID 79 (R): 2.699 0.435 ----- -1.890 -3.150 0.964 RESID 80 (C): -5.934 0.351 ----- -1.856 -1.231 -0.183 RESID 81 (Q): -3.179 0.157 ----- 0.194 -0.456 -0.003 RESID 82 (T): -1.700 -0.295 ----- 2.326 1.730 0.310 RESID 83 (G): 1.349 ----- ----- -3.152 ----- -0.394 RESID 84 (Q): 3.731 ----- ----- ----- ----- 0.066 RESID 85 (G): 4.683 ----- ----- ----- ----- 0.013 RESID 86 (I): -3.880 0.080 ----- -0.809 3.154 -0.168 RESID 87 (F): -5.923 0.134 ----- 0.533 -0.167 -0.559 RESID 88 (A): -3.626 0.959 ----- 0.371 0.523 0.872 RESID 89 (F): -1.253 0.441 ----- 0.126 0.691 0.383 RESID 90 (K): -2.641 0.865 ----- -1.500 2.489 0.706 RESID 91 (C): 3.397 0.090 ----- 1.028 -0.079 1.478 RESID 92 (A): ----- 0.217 ----- 0.049 -0.851 ----- RESID 93 (R): -0.307 0.905 ----- 0.067 3.783 -0.130 RESID 94 (A): -1.531 -0.469 ----- -0.529 -0.791 -0.866 RESID 95 (E): -1.991 -0.233 ----- -0.363 1.310 -0.044 RESID 96 (E): -0.967 -0.056 ----- 0.431 0.888 -0.454 RESID 97 (L): 2.981 -1.112 ----- 0.309 -0.879 -0.677 RESID 98 (F): -0.725 -0.551 ----- 0.187 ----- -1.056 RESID 99 (N): -0.734 0.344 ----- -0.413 -0.856 0.360 RESID 100 (M): 1.678 -0.118 ----- -0.334 -0.537 -0.216 RESID 101 (L): 0.895 -0.498 ----- -0.707 -0.318 -0.637 RESID 102 (Q): -0.754 -0.181 ----- -0.604 0.368 -0.299 RESID 103 (E): -1.461 -0.134 ----- 0.008 -0.386 -0.736 RESID 104 (I): -0.671 0.041 ----- -1.346 0.240 -0.774 RESID 105 (M): -1.355 -0.110 ----- -2.314 ----- -0.398 RESID 106 (Q): -1.285 0.046 ----- -1.708 -0.484 -0.093 RESID 107 (N): 1.933 0.000 ----- -0.866 -0.861 -0.730 RESID 108 (N): 1.005 -0.115 ----- -0.922 -1.275 -0.159 RESID 109 (S): 2.561 0.457 ----- -2.561 -0.090 0.299 RESID 110 (I): 2.198 0.474 ----- -1.143 0.556 0.253 RESID 111 (N): -2.348 -0.218 ----- 0.433 -2.241 -0.025 RESID 112 (V): -1.202 -0.142 ----- -0.445 0.699 -0.075 RESID 113 (V): 3.574 0.331 ----- -1.988 -0.483 0.414 RESID 114 (E): 4.172 0.267 ----- -1.371 0.520 0.013 RESID 115 (E): 1.221 0.269 ----- -1.782 -0.270 -0.097 RESID 116 (P): ----- 0.081 ----- -0.110 1.542 ----- RESID 117 (V): 4.876 0.399 ----- -0.525 0.251 0.349 RESID 118 (V): -1.571 0.071 ----- ----- ----- 0.076 RESID 119 (E): -0.847 ----- ----- ----- ----- -0.139 RESID 120 (R): ----- 0.074 ----- -1.139 0.876 ----- RESID 121 (N): 2.991 0.034 ----- ----- ----- 0.679 DATA CS_STAT_INFO N RMS: 3.421 ppm Count: 107 Average Difference: 0.821 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 117 Average Difference: -0.147 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 105 Average Difference: 0.549 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.641 ppm Count: 96 Average Difference: -0.302 +/- 1.621 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 107 Average Difference: -0.113 +/- 0.573 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.768 -0.149 RESID 9 (H): CA 56.148 56.148 55.799 0.349 RESID 9 (H): CB 29.609 29.609 30.286 -0.677 RESID 10 (M): N 120.964 120.964 121.088 -0.124 RESID 10 (M): HA 4.395 4.395 4.204 0.191 RESID 10 (M): CA 55.153 55.153 58.075 -2.922 RESID 10 (M): CB 32.293 32.293 33.329 -1.036 RESID 10 (M): H 8.274 8.274 7.668 0.606 RESID 11 (D): N 120.989 120.989 116.330 4.659 RESID 11 (D): HA 4.746 4.746 4.728 0.018 RESID 11 (D): CA 54.200 54.200 53.704 0.496 RESID 11 (D): CB 40.200 40.200 40.810 -0.610 RESID 11 (D): H 8.281 8.281 8.419 -0.138 RESID 12 (T): N 113.244 113.244 113.456 -0.212 RESID 12 (T): HA 4.312 4.312 4.298 0.014 RESID 12 (T): CA 61.218 61.218 62.335 -1.117 RESID 12 (T): CB 69.316 69.316 67.341 1.974 RESID 12 (T): H 7.979 7.979 8.028 -0.049 RESID 13 (V): N 123.579 123.579 126.387 -2.808 RESID 13 (V): HA 4.404 4.404 4.146 0.258 RESID 13 (V): CA 59.234 59.234 60.480 -1.246 RESID 13 (V): CB 32.299 32.299 32.343 -0.044 RESID 13 (V): H 8.021 8.021 7.766 0.255 RESID 14 (P): HA 4.427 4.427 4.782 -0.355 RESID 14 (P): CA 62.900 62.900 62.082 0.818 RESID 14 (P): CB 31.790 31.790 33.183 -1.393 RESID 15 (D): N 120.556 120.556 115.916 4.640 RESID 15 (D): HA 4.452 4.452 4.341 0.111 RESID 15 (D): CA 54.421 54.421 55.265 -0.844 RESID 15 (D): CB 40.558 40.558 41.212 -0.653 RESID 15 (D): H 8.471 8.471 8.401 0.070 RESID 16 (N): N 116.991 116.991 117.579 -0.588 RESID 16 (N): HA 4.604 4.604 4.687 -0.083 RESID 16 (N): CA 52.282 52.282 53.227 -0.945 RESID 16 (N): CB 37.731 37.731 38.826 -1.095 RESID 16 (N): H 8.111 8.111 7.928 0.183 RESID 17 (H): N 119.335 119.335 121.855 -2.520 RESID 17 (H): HA 4.412 4.412 4.796 -0.384 RESID 17 (H): CA 56.436 56.436 54.254 2.182 RESID 17 (H): CB 30.009 30.009 31.759 -1.750 RESID 17 (H): H 8.014 8.014 7.461 0.553 RESID 18 (R): N 122.269 122.269 119.437 2.832 RESID 18 (R): HA 3.983 3.983 3.912 0.071 RESID 18 (R): CA 57.419 57.419 58.877 -1.458 RESID 18 (R): CB 29.781 29.781 29.803 -0.022 RESID 18 (R): H 8.209 8.209 8.817 -0.608 RESID 19 (N): N 114.495 114.495 114.161 0.334 RESID 19 (N): HA 4.715 4.715 4.282 0.433 RESID 19 (N): CA 52.723 52.723 53.724 -1.001 RESID 19 (N): CB 38.034 38.034 38.927 -0.893 RESID 19 (N): H 8.565 8.565 7.711 0.854 RESID 20 (K): N 117.932 117.932 120.773 -2.841 RESID 20 (K): HA 5.257 5.257 4.153 1.104 RESID 20 (K): CA 54.736 54.736 54.926 -0.190 RESID 20 (K): CB 35.015 35.015 31.621 3.394 RESID 20 (K): H 7.040 7.040 6.710 0.330 RESID 21 (F): N 120.620 120.620 125.162 -4.542 RESID 21 (F): HA 4.509 4.509 4.578 -0.069 RESID 21 (F): CA 55.921 55.921 54.662 1.259 RESID 21 (F): CB 42.198 42.198 41.401 0.797 RESID 21 (F): H 9.389 9.389 7.994 1.395 RESID 22 (K): N 125.637 125.637 126.925 -1.288 RESID 22 (K): HA 4.737 4.737 4.479 0.258 RESID 22 (K): CA 56.972 56.972 55.748 1.224 RESID 22 (K): CB 31.306 31.306 31.233 0.073 RESID 22 (K): H 9.258 9.258 8.927 0.331 RESID 23 (V): N 118.282 118.282 119.235 -0.953 RESID 23 (V): HA 5.627 5.627 4.423 1.204 RESID 23 (V): CA 58.385 58.385 59.432 -1.047 RESID 23 (V): CB 36.516 36.516 33.963 2.553 RESID 23 (V): H 8.672 8.672 7.994 0.678 RESID 24 (I): N 120.397 120.397 118.778 1.619 RESID 24 (I): HA 4.813 4.813 4.464 0.349 RESID 24 (I): CA 60.161 60.161 59.928 0.232 RESID 24 (I): CB 42.068 42.068 40.360 1.708 RESID 24 (I): H 8.824 8.824 8.129 0.695 RESID 25 (N): N 127.655 127.655 126.570 1.085 RESID 25 (N): HA 4.501 4.501 4.841 -0.340 RESID 25 (N): CA 54.201 54.201 53.163 1.038 RESID 25 (N): CB 39.520 39.520 38.468 1.052 RESID 25 (N): H 9.232 9.232 8.784 0.448 RESID 26 (V): N 116.322 116.322 115.654 0.668 RESID 26 (V): HA 5.542 5.542 5.276 0.266 RESID 26 (V): CA 57.772 57.772 59.610 -1.838 RESID 26 (V): CB 35.270 35.270 34.307 0.963 RESID 26 (V): H 7.680 7.680 7.515 0.165 RESID 27 (D): N 117.000 117.000 125.855 -8.855 RESID 27 (D): HA 4.093 4.093 4.839 -0.746 RESID 27 (D): CA 50.962 50.962 53.437 -2.475 RESID 27 (D): H 7.500 7.500 8.172 -0.672 RESID 28 (D): N 112.540 112.540 124.021 -11.481 RESID 28 (D): HA 4.171 4.171 4.350 -0.179 RESID 28 (D): CA 56.298 56.298 55.981 0.317 RESID 28 (D): CB 40.084 40.084 40.664 -0.580 RESID 28 (D): H 7.922 7.922 8.960 -1.038 RESID 29 (D): N 115.319 115.319 116.625 -1.306 RESID 29 (D): HA 4.745 4.745 4.650 0.095 RESID 29 (D): CA 53.451 53.451 53.994 -0.543 RESID 29 (D): CB 42.004 42.004 41.776 0.228 RESID 29 (D): H 7.809 7.809 8.230 -0.421 RESID 30 (G): N 108.887 108.887 109.214 -0.327 RESID 30 (G): CA 44.489 44.489 45.386 -0.897 RESID 30 (G): H 8.196 8.196 8.315 -0.119 RESID 31 (N): N 119.906 119.906 117.998 1.908 RESID 31 (N): HA 4.483 4.483 4.786 -0.303 RESID 31 (N): CA 53.201 53.201 51.897 1.304 RESID 31 (N): CB 37.611 37.611 39.451 -1.840 RESID 31 (N): H 8.643 8.643 8.147 0.496 RESID 32 (E): N 119.114 119.114 125.530 -6.416 RESID 32 (E): HA 3.899 3.899 4.178 -0.279 RESID 32 (E): CA 57.461 57.461 57.575 -0.114 RESID 32 (E): H 8.525 8.525 8.997 -0.472 RESID 33 (L): N 126.117 126.117 125.126 0.991 RESID 33 (L): HA 4.609 4.609 4.398 0.211 RESID 33 (L): CA 52.925 52.925 53.583 -0.658 RESID 33 (L): CB 40.756 40.756 40.633 0.123 RESID 33 (L): H 8.817 8.817 8.117 0.700 RESID 34 (G): N 108.970 108.970 106.563 2.407 RESID 34 (G): CA 44.989 44.989 44.397 0.592 RESID 34 (G): H 8.228 8.228 7.239 0.989 RESID 35 (S): N 118.388 118.388 117.286 1.102 RESID 35 (S): HA 5.465 5.465 4.938 0.527 RESID 35 (S): CA 57.205 57.205 57.659 -0.454 RESID 35 (S): CB 65.393 65.393 64.774 0.619 RESID 35 (S): H 8.776 8.776 8.535 0.241 RESID 36 (G): N 109.081 109.081 109.693 -0.612 RESID 36 (G): CA 45.485 45.485 43.389 2.096 RESID 36 (G): H 9.013 9.013 8.269 0.744 RESID 37 (I): N 121.560 121.560 118.823 2.737 RESID 37 (I): HA 5.104 5.104 4.591 0.513 RESID 37 (I): CA 58.122 58.122 59.321 -1.199 RESID 37 (I): CB 40.465 40.465 41.296 -0.831 RESID 37 (I): H 8.779 8.779 8.450 0.329 RESID 38 (M): N 128.553 128.553 122.050 6.503 RESID 38 (M): HA 5.735 5.735 4.878 0.857 RESID 38 (M): CA 53.008 53.008 53.792 -0.784 RESID 38 (M): CB 36.446 36.446 34.617 1.829 RESID 38 (M): H 9.827 9.827 9.201 0.626 RESID 39 (E): N 129.378 129.378 127.510 1.868 RESID 39 (E): HA 5.500 5.500 4.495 1.005 RESID 39 (E): CA 53.455 53.455 55.279 -1.824 RESID 39 (E): CB 34.536 34.536 29.489 5.047 RESID 39 (E): H 10.160 10.160 9.205 0.955 RESID 40 (L): N 127.174 127.174 130.728 -3.554 RESID 40 (L): HA 5.078 5.078 4.372 0.706 RESID 40 (L): CA 54.440 54.440 54.522 -0.082 RESID 40 (L): CB 42.013 42.013 41.165 0.848 RESID 40 (L): H 8.334 8.334 8.699 -0.365 RESID 41 (T): N 115.971 115.971 114.498 1.473 RESID 41 (T): HA 5.012 5.012 4.483 0.529 RESID 41 (T): CA 59.113 59.113 59.293 -0.180 RESID 41 (T): CB 69.295 69.295 71.504 -2.209 RESID 41 (T): H 8.682 8.682 7.908 0.774 RESID 42 (D): N 117.467 117.467 117.746 -0.279 RESID 42 (D): HA 4.615 4.615 4.187 0.428 RESID 42 (D): CA 56.692 56.692 57.280 -0.588 RESID 42 (D): CB 39.791 39.791 40.429 -0.638 RESID 42 (D): H 8.794 8.794 8.599 0.195 RESID 43 (T): N 104.010 104.010 106.178 -2.168 RESID 43 (T): HA 4.412 4.412 3.481 0.931 RESID 43 (T): CA 61.601 61.601 61.377 0.224 RESID 43 (T): CB 71.362 71.362 70.751 0.611 RESID 43 (T): H 7.763 7.763 7.356 0.407 RESID 44 (E): N 118.980 118.980 121.979 -2.999 RESID 44 (E): HA 4.170 4.170 4.940 -0.770 RESID 44 (E): CA 53.940 53.940 55.051 -1.111 RESID 44 (E): CB 33.487 33.487 32.888 0.599 RESID 44 (E): H 7.263 7.263 7.691 -0.428 RESID 45 (L): N 122.138 122.138 128.289 -6.151 RESID 45 (L): HA 4.972 4.972 4.798 0.174 RESID 45 (L): CA 53.721 53.721 54.722 -1.001 RESID 45 (L): CB 44.238 44.238 42.508 1.730 RESID 45 (L): H 8.314 8.314 9.301 -0.987 RESID 46 (I): N 124.244 124.244 126.554 -2.310 RESID 46 (I): HA 4.724 4.724 4.513 0.211 RESID 46 (I): CA 60.310 60.310 58.903 1.407 RESID 46 (I): CB 40.490 40.490 36.118 4.372 RESID 46 (I): H 9.154 9.154 9.049 0.105 RESID 47 (L): N 127.510 127.510 131.099 -3.589 RESID 47 (L): HA 5.266 5.266 4.903 0.363 RESID 47 (L): CA 52.706 52.706 54.512 -1.806 RESID 47 (L): CB 45.736 45.736 43.364 2.372 RESID 47 (L): H 9.378 9.378 8.407 0.971 RESID 48 (Y): N 128.014 128.014 126.987 1.027 RESID 48 (Y): HA 5.034 5.034 5.001 0.033 RESID 48 (Y): CA 56.437 56.437 55.635 0.802 RESID 48 (Y): CB 38.791 38.791 37.180 1.611 RESID 48 (Y): H 9.724 9.724 8.934 0.790 RESID 49 (T): N 115.097 115.097 117.723 -2.626 RESID 49 (T): HA 4.813 4.813 4.480 0.333 RESID 49 (T): CA 60.349 60.349 61.804 -1.455 RESID 49 (T): CB 70.967 70.967 69.915 1.052 RESID 49 (T): H 8.659 8.659 8.584 0.075 RESID 50 (R): N 120.411 120.411 121.981 -1.570 RESID 50 (R): HA 4.199 4.199 4.222 -0.023 RESID 50 (R): CA 57.447 57.447 58.195 -0.748 RESID 50 (R): CB 29.774 29.774 30.564 -0.790 RESID 50 (R): H 8.649 8.649 8.963 -0.314 RESID 51 (K): N 117.579 117.579 117.358 0.221 RESID 51 (K): HA 4.163 4.163 4.496 -0.333 RESID 51 (K): CA 56.678 56.678 56.166 0.512 RESID 51 (K): CB 31.357 31.357 31.944 -0.587 RESID 51 (K): H 8.406 8.406 8.427 -0.021 RESID 52 (R): N 116.662 116.662 119.775 -3.113 RESID 52 (R): HA 4.442 4.442 4.493 -0.051 RESID 52 (R): CA 55.305 55.305 56.379 -1.074 RESID 52 (R): CB 30.750 30.750 31.148 -0.399 RESID 52 (R): H 7.973 7.973 7.798 0.175 RESID 53 (D): N 119.760 119.760 114.249 5.511 RESID 53 (D): HA 4.760 4.760 4.583 0.177 RESID 53 (D): CA 53.891 53.891 54.068 -0.177 RESID 53 (D): CB 41.007 41.007 41.583 -0.576 RESID 53 (D): H 8.066 8.066 8.304 -0.238 RESID 54 (S): N 116.756 116.756 116.511 0.245 RESID 54 (S): HA 4.891 4.891 4.823 0.068 RESID 54 (S): CA 57.072 57.072 57.891 -0.819 RESID 54 (S): CB 64.473 64.473 62.253 2.220 RESID 54 (S): H 8.477 8.477 8.345 0.132 RESID 55 (V): N 122.716 122.716 124.150 -1.434 RESID 55 (V): HA 3.948 3.948 4.130 -0.182 RESID 55 (V): CA 60.456 60.456 62.810 -2.354 RESID 55 (V): CB 33.538 33.538 32.463 1.075 RESID 55 (V): H 8.334 8.334 9.140 -0.806 RESID 56 (K): N 121.568 121.568 119.298 2.270 RESID 56 (K): HA 5.271 5.271 5.015 0.256 RESID 56 (K): CA 53.691 53.691 53.825 -0.134 RESID 56 (K): CB 35.803 35.803 35.050 0.753 RESID 56 (K): H 7.501 7.501 8.017 -0.516 RESID 57 (W): N 123.638 123.638 122.684 0.954 RESID 57 (W): HA 4.665 4.665 4.859 -0.194 RESID 57 (W): CA 57.762 57.762 56.141 1.621 RESID 57 (W): CB 31.550 31.550 31.266 0.284 RESID 57 (W): H 9.453 9.453 9.017 0.436 RESID 58 (H): N 125.312 125.312 126.230 -0.918 RESID 58 (H): HA 4.539 4.539 5.103 -0.564 RESID 58 (H): CA 57.184 57.184 57.449 -0.265 RESID 58 (H): CB 30.325 30.325 31.256 -0.930 RESID 58 (H): H 9.024 9.024 8.853 0.171 RESID 59 (Y): N 126.691 126.691 125.455 1.236 RESID 59 (Y): HA 4.352 4.352 4.197 0.155 RESID 59 (Y): CA 59.699 59.699 59.651 0.048 RESID 59 (Y): CB 36.527 36.527 38.065 -1.538 RESID 59 (Y): H 8.079 8.079 8.949 -0.870 RESID 60 (L): N 114.859 114.859 117.876 -3.017 RESID 60 (L): HA 4.237 4.237 4.390 -0.153 RESID 60 (L): CA 56.099 56.099 55.310 0.789 RESID 60 (L): CB 40.554 40.554 39.877 0.677 RESID 60 (L): H 9.307 9.307 8.054 1.253 RESID 61 (C): N 114.415 114.415 115.987 -1.572 RESID 61 (C): HA 5.246 5.246 4.631 0.615 RESID 61 (C): CA 57.433 57.433 57.865 -0.432 RESID 61 (C): CB 28.066 28.066 31.008 -2.942 RESID 61 (C): H 8.421 8.421 7.695 0.726 RESID 62 (L): N 122.413 122.413 123.876 -1.463 RESID 62 (L): HA 4.747 4.747 4.238 0.509 RESID 62 (L): CA 54.438 54.438 55.684 -1.246 RESID 62 (L): CB 41.039 41.039 40.245 0.794 RESID 62 (L): H 7.702 7.702 7.447 0.255 RESID 63 (R): N 122.839 122.839 123.193 -0.354 RESID 63 (R): H 9.301 9.301 8.880 0.421 RESID 64 (R): N 111.512 111.512 117.662 -6.150 RESID 64 (R): HA 5.486 5.486 4.669 0.817 RESID 64 (R): CA 53.645 53.645 55.301 -1.656 RESID 64 (R): CB 35.005 35.005 31.771 3.234 RESID 64 (R): H 7.457 7.457 7.661 -0.204 RESID 65 (Y): N 115.127 115.127 120.317 -5.190 RESID 65 (Y): HA 5.540 5.540 5.294 0.246 RESID 65 (Y): CA 56.189 56.189 55.250 0.939 RESID 65 (Y): CB 39.514 39.514 40.855 -1.341 RESID 65 (Y): H 8.340 8.340 8.500 -0.160 RESID 66 (G): N 104.938 104.938 108.820 -3.882 RESID 66 (G): CA 45.900 45.900 43.637 2.263 RESID 66 (G): H 8.950 8.950 8.686 0.264 RESID 67 (Y): N 117.143 117.143 120.292 -3.149 RESID 67 (Y): HA 5.562 5.562 5.574 -0.012 RESID 67 (Y): CA 55.485 55.485 57.005 -1.520 RESID 67 (Y): CB 43.347 43.347 41.224 2.123 RESID 67 (Y): H 8.022 8.022 7.975 0.047 RESID 68 (D): N 119.290 119.290 125.152 -5.862 RESID 68 (D): HA 3.830 3.830 4.135 -0.305 RESID 68 (D): CA 55.442 55.442 51.712 3.730 RESID 68 (D): CB 46.016 46.016 43.655 2.361 RESID 68 (D): H 8.656 8.656 9.155 -0.499 RESID 69 (S): N 119.561 119.561 117.026 2.535 RESID 69 (S): HA 4.040 4.040 4.194 -0.154 RESID 69 (S): CB 59.170 59.170 61.942 -2.772 RESID 69 (S): H 8.957 8.957 8.583 0.374 RESID 70 (N): N 119.438 119.438 115.127 4.311 RESID 70 (N): HA 5.132 5.132 4.506 0.626 RESID 70 (N): CA 51.988 51.988 54.242 -2.254 RESID 70 (N): CB 37.278 37.278 37.203 0.075 RESID 70 (N): H 8.502 8.502 8.709 -0.207 RESID 71 (L): N 120.481 120.481 119.004 1.477 RESID 71 (L): HA 5.565 5.565 4.934 0.631 RESID 71 (L): CA 53.451 53.451 54.065 -0.614 RESID 71 (L): CB 45.736 45.736 44.565 1.171 RESID 71 (L): H 8.807 8.807 8.561 0.246 RESID 72 (F): N 120.815 120.815 126.873 -6.058 RESID 72 (F): HA 5.527 5.527 5.461 0.066 RESID 72 (F): CA 55.184 55.184 55.423 -0.239 RESID 72 (F): CB 43.863 43.863 42.620 1.243 RESID 72 (F): H 9.439 9.439 9.694 -0.255 RESID 73 (S): N 120.270 120.270 118.725 1.545 RESID 73 (S): HA 5.387 5.387 4.133 1.254 RESID 73 (S): CA 54.994 54.994 55.421 -0.427 RESID 73 (S): CB 66.409 66.409 65.510 0.899 RESID 73 (S): H 8.597 8.597 8.232 0.365 RESID 74 (F): N 117.157 117.157 116.104 1.053 RESID 74 (F): HA 5.261 5.261 5.364 -0.103 RESID 74 (F): CA 55.699 55.699 56.032 -0.333 RESID 74 (F): CB 41.903 41.903 41.349 0.554 RESID 74 (F): H 8.050 8.050 7.683 0.367 RESID 75 (E): HA 5.736 5.736 4.871 0.865 RESID 75 (E): CA 51.709 51.709 54.960 -3.251 RESID 75 (E): CB 31.820 31.820 31.009 0.811 RESID 76 (S): N 123.656 123.656 123.168 0.488 RESID 76 (S): HA 5.243 5.243 5.430 -0.187 RESID 76 (S): CA 56.906 56.906 56.698 0.208 RESID 76 (S): CB 67.886 67.886 64.470 3.416 RESID 76 (S): H 9.930 9.930 8.643 1.287 RESID 77 (G): N 105.906 105.906 112.381 -6.475 RESID 77 (G): CA 45.000 45.000 45.424 -0.424 RESID 77 (G): H 8.939 8.939 8.758 0.181 RESID 78 (R): N 114.676 114.676 121.990 -7.314 RESID 78 (R): HA 4.017 4.017 4.344 -0.327 RESID 78 (R): H 9.680 9.680 7.662 2.018 RESID 79 (R): N 121.801 121.801 122.687 -0.886 RESID 79 (R): HA 4.573 4.573 4.422 0.151 RESID 79 (R): CA 54.928 54.928 56.852 -1.925 RESID 79 (R): CB 27.070 27.070 30.730 -3.660 RESID 79 (R): H 9.389 9.389 8.386 1.004 RESID 80 (C): N 113.901 113.901 119.446 -5.545 RESID 80 (C): HA 4.888 4.888 4.406 0.482 RESID 80 (C): CA 55.965 55.965 56.811 -0.846 RESID 80 (C): CB 29.598 29.598 30.230 -0.632 RESID 80 (C): H 7.994 7.994 8.392 -0.398 RESID 81 (Q): N 122.839 122.839 120.159 2.680 RESID 81 (Q): HA 4.096 4.096 4.152 -0.056 RESID 81 (Q): CA 58.939 58.939 58.691 0.248 RESID 81 (Q): CB 28.340 28.340 29.125 -0.785 RESID 81 (Q): H 8.950 8.950 8.602 0.348 RESID 82 (T): N 107.297 107.297 110.854 -3.557 RESID 82 (T): HA 4.207 4.207 4.444 -0.237 RESID 82 (T): CA 63.147 63.147 61.553 1.594 RESID 82 (T): CB 70.591 70.591 69.311 1.280 RESID 82 (T): H 8.345 8.345 8.038 0.307 RESID 83 (G): N 112.681 112.681 110.051 2.630 RESID 83 (G): CA 43.994 43.994 44.891 -0.897 RESID 83 (G): H 7.820 7.820 7.862 -0.042 RESID 84 (Q): N 119.972 119.972 123.636 -3.664 RESID 84 (Q): H 8.622 8.622 8.531 0.091 RESID 85 (G): N 111.040 111.040 106.405 4.635 RESID 85 (G): H 8.056 8.056 7.799 0.257 RESID 86 (I): N 121.645 121.645 123.695 -2.050 RESID 86 (I): HA 4.286 4.286 4.161 0.125 RESID 86 (I): CA 60.162 60.162 62.472 -2.310 RESID 86 (I): CB 38.542 38.542 36.998 1.544 RESID 86 (I): H 8.021 8.021 8.204 -0.183 RESID 87 (F): N 123.890 123.890 130.168 -6.278 RESID 87 (F): HA 4.626 4.626 4.563 0.063 RESID 87 (F): CA 54.944 54.944 54.194 0.750 RESID 87 (F): CB 42.003 42.003 40.628 1.375 RESID 87 (F): H 8.476 8.476 8.606 -0.130 RESID 88 (A): N 124.824 124.824 129.041 -4.217 RESID 88 (A): HA 5.281 5.281 3.963 1.318 RESID 88 (A): CA 50.204 50.204 49.749 0.455 RESID 88 (A): CB 22.335 22.335 20.951 1.384 RESID 88 (A): H 9.149 9.149 8.011 1.138 RESID 89 (F): N 118.047 118.047 118.320 -0.273 RESID 89 (F): HA 5.445 5.445 5.019 0.426 RESID 89 (F): CA 55.705 55.705 55.849 -0.144 RESID 89 (F): CB 43.496 43.496 42.823 0.673 RESID 89 (F): H 9.423 9.423 8.972 0.451 RESID 90 (K): N 122.937 122.937 124.855 -1.918 RESID 90 (K): HA 5.505 5.505 4.553 0.952 RESID 90 (K): CA 54.828 54.828 56.264 -1.436 RESID 90 (K): CB 34.013 34.013 31.705 2.308 RESID 90 (K): H 9.943 9.943 9.034 0.909 RESID 91 (C): N 126.115 126.115 123.576 2.539 RESID 91 (C): HA 4.753 4.753 4.622 0.131 RESID 91 (C): CA 58.175 58.175 57.056 1.119 RESID 91 (C): CB 28.809 28.809 29.544 -0.735 RESID 91 (C): H 9.689 9.689 8.456 1.233 RESID 92 (A): HA 4.431 4.431 4.174 0.257 RESID 92 (A): CA 54.710 54.710 54.093 0.617 RESID 92 (A): CB 17.863 17.863 18.530 -0.667 RESID 93 (R): N 117.248 117.248 118.533 -1.285 RESID 93 (R): HA 5.012 5.012 4.292 0.720 RESID 93 (R): CA 53.957 53.957 52.936 1.021 RESID 93 (R): CB 30.803 30.803 27.811 2.992 RESID 93 (R): H 7.964 7.964 7.562 0.402 RESID 94 (A): N 122.369 122.369 124.291 -1.922 RESID 94 (A): HA 3.523 3.523 3.981 -0.458 RESID 94 (A): CA 55.971 55.971 56.513 -0.542 RESID 94 (A): CB 18.096 18.096 18.829 -0.733 RESID 94 (A): H 7.310 7.310 8.162 -0.852 RESID 95 (E): N 116.205 116.205 118.245 -2.040 RESID 95 (E): HA 2.480 2.480 2.934 -0.454 RESID 95 (E): CA 58.696 58.696 59.236 -0.541 RESID 95 (E): CB 29.061 29.061 27.676 1.385 RESID 95 (E): H 8.376 8.376 8.581 -0.205 RESID 96 (E): N 119.188 119.188 120.524 -1.336 RESID 96 (E): HA 3.967 3.967 4.016 -0.049 RESID 96 (E): CA 58.900 58.900 58.470 0.430 RESID 96 (E): CB 30.030 30.030 29.082 0.948 RESID 96 (E): H 7.418 7.418 7.852 -0.434 RESID 97 (L): N 123.654 123.654 120.628 3.026 RESID 97 (L): HA 3.014 3.014 4.104 -1.090 RESID 97 (L): CA 58.719 58.719 58.414 0.305 RESID 97 (L): CB 41.013 41.013 41.870 -0.856 RESID 97 (L): H 7.847 7.847 8.545 -0.698 RESID 98 (F): N 118.746 118.746 119.611 -0.865 RESID 98 (F): HA 3.793 3.793 4.326 -0.533 RESID 98 (F): CA 61.696 61.696 61.581 0.115 RESID 98 (F): H 8.076 8.076 9.198 -1.122 RESID 99 (N): N 117.017 117.017 118.336 -1.319 RESID 99 (N): HA 4.220 4.220 4.218 0.002 RESID 99 (N): CA 55.466 55.466 56.308 -0.842 RESID 99 (N): CB 37.281 37.281 38.512 -1.231 RESID 99 (N): H 8.622 8.622 8.438 0.184 RESID 100 (M): N 121.914 121.914 119.856 2.058 RESID 100 (M): HA 4.061 4.061 3.993 0.068 RESID 100 (M): CA 58.699 58.699 59.205 -0.506 RESID 100 (M): CB 32.048 32.048 32.593 -0.545 RESID 100 (M): H 8.316 8.316 8.463 -0.147 RESID 101 (L): N 121.094 121.094 120.545 0.549 RESID 101 (L): HA 3.580 3.580 4.072 -0.492 RESID 101 (L): CA 57.426 57.426 58.125 -0.699 RESID 101 (L): CB 41.100 41.100 41.383 -0.283 RESID 101 (L): H 8.047 8.047 8.763 -0.716 RESID 102 (Q): N 116.417 116.417 117.237 -0.820 RESID 102 (Q): HA 3.914 3.914 4.081 -0.167 RESID 102 (Q): CA 58.446 58.446 58.844 -0.398 RESID 102 (Q): CB 28.687 28.687 28.241 0.446 RESID 102 (Q): H 8.195 8.195 8.476 -0.281 RESID 103 (E): N 119.096 119.096 120.199 -1.103 RESID 103 (E): HA 3.908 3.908 4.079 -0.171 RESID 103 (E): CA 58.917 58.917 58.992 -0.075 RESID 103 (E): CB 29.061 29.061 29.450 -0.389 RESID 103 (E): H 7.635 7.635 8.429 -0.794 RESID 104 (I): N 120.803 120.803 121.552 -0.749 RESID 104 (I): HA 3.601 3.601 3.608 -0.007 RESID 104 (I): CA 64.710 64.710 65.544 -0.834 RESID 104 (I): CB 38.050 38.050 37.840 0.209 RESID 104 (I): H 7.965 7.965 8.814 -0.849 RESID 105 (M): N 117.016 117.016 118.158 -1.142 RESID 105 (M): HA 4.020 4.020 4.180 -0.160 RESID 105 (M): CA 57.384 57.384 59.535 -2.151 RESID 105 (M): H 8.145 8.145 8.468 -0.323 RESID 106 (Q): N 116.150 116.150 117.372 -1.222 RESID 106 (Q): HA 4.203 4.203 4.133 0.070 RESID 106 (Q): CA 56.641 56.641 58.452 -1.811 RESID 106 (Q): CB 28.113 28.113 28.648 -0.535 RESID 106 (Q): H 7.930 7.930 7.987 -0.057 RESID 107 (N): N 117.360 117.360 115.011 2.349 RESID 107 (N): HA 4.720 4.720 4.736 -0.016 RESID 107 (N): CA 53.497 53.497 54.864 -1.367 RESID 107 (N): CB 38.559 38.559 39.381 -0.822 RESID 107 (N): H 7.872 7.872 8.390 -0.518 RESID 108 (N): N 118.611 118.611 117.946 0.665 RESID 108 (N): HA 4.760 4.760 4.835 -0.075 RESID 108 (N): CA 52.700 52.700 54.393 -1.693 RESID 108 (N): CB 38.518 38.518 40.337 -1.819 RESID 108 (N): H 8.144 8.144 8.307 -0.163 RESID 109 (S): N 115.704 115.704 112.537 3.167 RESID 109 (S): HA 4.519 4.519 4.118 0.401 RESID 109 (S): CA 57.700 57.700 60.806 -3.107 RESID 109 (S): CB 63.150 63.150 62.955 0.196 RESID 109 (S): H 8.215 8.215 8.121 0.094 RESID 110 (I): N 121.954 121.954 119.742 2.212 RESID 110 (I): HA 4.212 4.212 3.649 0.563 RESID 110 (I): CA 60.886 60.886 62.343 -1.457 RESID 110 (I): CB 38.235 38.235 36.098 2.137 RESID 110 (I): H 8.061 8.061 7.898 0.163 RESID 111 (N): N 122.386 122.386 122.565 -0.179 RESID 111 (N): HA 4.782 4.782 5.018 -0.236 RESID 111 (N): CA 52.734 52.734 52.408 0.326 RESID 111 (N): CB 38.800 38.800 41.102 -2.303 RESID 111 (N): H 8.376 8.376 8.670 -0.294 RESID 112 (V): N 120.830 120.830 123.916 -3.086 RESID 112 (V): HA 4.185 4.185 4.262 -0.077 RESID 112 (V): CA 61.660 61.660 62.572 -0.912 RESID 112 (V): CB 32.330 32.330 32.015 0.315 RESID 112 (V): H 8.067 8.067 8.303 -0.236 RESID 113 (V): N 124.249 124.249 121.411 2.838 RESID 113 (V): HA 4.115 4.115 3.737 0.378 RESID 113 (V): CA 61.450 61.450 63.397 -1.947 RESID 113 (V): CB 32.345 32.345 32.471 -0.126 RESID 113 (V): H 8.167 8.167 7.911 0.256 RESID 114 (E): N 125.288 125.288 118.862 6.426 RESID 114 (E): HA 4.309 4.309 4.057 0.252 RESID 114 (E): CA 55.690 55.690 57.118 -1.428 RESID 114 (E): CB 30.050 30.050 28.850 1.200 RESID 114 (E): H 8.405 8.405 8.329 0.076 RESID 115 (E): N 123.990 123.990 120.284 3.706 RESID 115 (E): HA 4.563 4.563 4.385 0.178 RESID 115 (E): CA 53.725 53.725 55.245 -1.520 RESID 115 (E): CB 29.435 29.435 29.932 -0.497 RESID 115 (E): H 8.392 8.392 8.132 0.260 RESID 116 (P): HA 4.430 4.430 4.225 0.205 RESID 116 (P): CA 62.670 62.670 64.331 -1.661 RESID 116 (P): CB 31.655 31.655 31.866 -0.211 RESID 117 (V): N 121.339 121.339 115.532 5.807 RESID 117 (V): HA 4.076 4.076 4.298 -0.222 RESID 117 (V): CA 61.990 61.990 60.375 1.615 RESID 117 (V): CB 31.820 31.820 33.901 -2.080 RESID 117 (V): H 8.266 8.266 7.660 0.606 RESID 118 (V): N 124.762 124.762 126.950 -2.188 RESID 118 (V): HA 4.116 4.116 3.845 0.271 RESID 118 (V): H 8.202 8.202 8.375 -0.173 RESID 119 (E): N 125.304 125.304 126.883 -1.579 RESID 119 (E): H 8.479 8.479 9.072 -0.593 RESID 120 (R): HA 4.395 4.395 4.014 0.381 RESID 120 (R): CA 55.350 55.350 56.615 -1.265 RESID 120 (R): CB 30.565 30.565 28.795 1.770 RESID 121 (N): N 120.465 120.465 119.877 0.588 RESID 121 (N): HA 4.754 4.754 4.639 0.115 RESID 121 (N): H 8.536 8.536 8.597 -0.061 N HA C CA CB H RESID 10 (M): -0.124 0.191 ----- -2.922 -1.036 0.606 RESID 11 (D): 4.659 0.018 ----- 0.496 -0.610 -0.138 RESID 12 (T): -0.212 0.014 ----- -1.117 1.974 -0.049 RESID 13 (V): -2.808 0.258 ----- -1.246 -0.044 0.255 RESID 14 (P): ----- -0.355 ----- 0.818 -1.393 ----- RESID 15 (D): 4.640 0.111 ----- -0.844 -0.653 0.070 RESID 16 (N): -0.588 -0.083 ----- -0.945 -1.095 0.183 RESID 17 (H): -2.520 -0.384 ----- 2.182 -1.750 0.553 RESID 18 (R): 2.832 0.071 ----- -1.458 -0.022 -0.608 RESID 19 (N): 0.334 0.433 ----- -1.001 -0.893 0.854 RESID 20 (K): -2.841 1.104 ----- -0.190 3.394 0.330 RESID 21 (F): -4.542 -0.069 ----- 1.259 0.797 1.395 RESID 22 (K): -1.288 0.258 ----- 1.224 0.073 0.331 RESID 23 (V): -0.953 1.204 ----- -1.047 2.553 0.678 RESID 24 (I): 1.619 0.349 ----- 0.232 1.708 0.695 RESID 25 (N): 1.085 -0.340 ----- 1.038 1.052 0.448 RESID 26 (V): 0.668 0.266 ----- -1.838 0.963 0.165 RESID 27 (D): -8.855 -0.746 ----- -2.475 ----- -0.672 RESID 28 (D): -11.481 -0.179 ----- 0.317 -0.580 -1.038 RESID 29 (D): -1.306 0.095 ----- -0.543 0.228 -0.421 RESID 30 (G): -0.327 ----- ----- -0.897 ----- -0.119 RESID 31 (N): 1.908 -0.303 ----- 1.304 -1.840 0.496 RESID 32 (E): -6.416 -0.279 ----- -0.114 ----- -0.472 RESID 33 (L): 0.991 0.211 ----- -0.658 0.123 0.700 RESID 34 (G): 2.407 ----- ----- 0.592 ----- 0.989 RESID 35 (S): 1.102 0.527 ----- -0.454 0.619 0.241 RESID 36 (G): -0.612 ----- ----- 2.096 ----- 0.744 RESID 37 (I): 2.737 0.513 ----- -1.199 -0.831 0.329 RESID 38 (M): 6.503 0.857 ----- -0.784 1.829 0.626 RESID 39 (E): 1.868 1.005 ----- -1.824 5.047 0.955 RESID 40 (L): -3.554 0.706 ----- -0.082 0.848 -0.365 RESID 41 (T): 1.473 0.529 ----- -0.180 -2.209 0.774 RESID 42 (D): -0.279 0.428 ----- -0.588 -0.638 0.195 RESID 43 (T): -2.168 0.931 ----- 0.224 0.611 0.407 RESID 44 (E): -2.999 -0.770 ----- -1.111 0.599 -0.428 RESID 45 (L): -6.151 0.174 ----- -1.001 1.730 -0.987 RESID 46 (I): -2.310 0.211 ----- 1.407 4.372 0.105 RESID 47 (L): -3.589 0.363 ----- -1.806 2.372 0.971 RESID 48 (Y): 1.027 0.033 ----- 0.802 1.611 0.790 RESID 49 (T): -2.626 0.333 ----- -1.455 1.052 0.075 RESID 50 (R): -1.570 -0.023 ----- -0.748 -0.790 -0.314 RESID 51 (K): 0.221 -0.333 ----- 0.512 -0.587 -0.021 RESID 52 (R): -3.113 -0.051 ----- -1.074 -0.399 0.175 RESID 53 (D): 5.511 0.177 ----- -0.177 -0.576 -0.238 RESID 54 (S): 0.245 0.068 ----- -0.819 2.220 0.132 RESID 55 (V): -1.434 -0.182 ----- -2.354 1.075 -0.806 RESID 56 (K): 2.270 0.256 ----- -0.134 0.753 -0.516 RESID 57 (W): 0.954 -0.194 ----- 1.621 0.284 0.436 RESID 58 (H): -0.918 -0.564 ----- -0.265 -0.930 0.171 RESID 59 (Y): 1.236 0.155 ----- 0.048 -1.538 -0.870 RESID 60 (L): -3.017 -0.153 ----- 0.789 0.677 1.253 RESID 61 (C): -1.572 0.615 ----- -0.432 -2.942 0.726 RESID 62 (L): -1.463 0.509 ----- -1.246 0.794 0.255 RESID 63 (R): -0.354 ----- ----- ----- ----- 0.421 RESID 64 (R): -6.150 0.817 ----- -1.656 3.234 -0.204 RESID 65 (Y): -5.190 0.246 ----- 0.939 -1.341 -0.160 RESID 66 (G): -3.882 ----- ----- 2.263 ----- 0.264 RESID 67 (Y): -3.149 -0.012 ----- -1.520 2.123 0.047 RESID 68 (D): -5.862 -0.305 ----- 3.730 2.361 -0.499 RESID 69 (S): 2.535 -0.154 ----- ----- -2.772 0.374 RESID 70 (N): 4.311 0.626 ----- -2.254 0.075 -0.207 RESID 71 (L): 1.477 0.631 ----- -0.614 1.171 0.246 RESID 72 (F): -6.058 0.066 ----- -0.239 1.243 -0.255 RESID 73 (S): 1.545 1.254 ----- -0.427 0.899 0.365 RESID 74 (F): 1.053 -0.103 ----- -0.333 0.554 0.367 RESID 75 (E): ----- 0.865 ----- -3.251 0.811 ----- RESID 76 (S): 0.488 -0.187 ----- 0.208 3.416 1.287 RESID 77 (G): -6.475 ----- ----- -0.424 ----- 0.181 RESID 78 (R): -7.314 -0.327 ----- ----- ----- 2.018 RESID 79 (R): -0.886 0.151 ----- -1.925 -3.660 1.004 RESID 80 (C): -5.545 0.482 ----- -0.846 -0.632 -0.398 RESID 81 (Q): 2.680 -0.056 ----- 0.248 -0.785 0.348 RESID 82 (T): -3.557 -0.237 ----- 1.594 1.280 0.307 RESID 83 (G): 2.630 ----- ----- -0.897 ----- -0.042 RESID 84 (Q): -3.664 ----- ----- ----- ----- 0.091 RESID 85 (G): 4.635 ----- ----- ----- ----- 0.257 RESID 86 (I): -2.050 0.125 ----- -2.310 1.544 -0.183 RESID 87 (F): -6.278 0.063 ----- 0.750 1.375 -0.130 RESID 88 (A): -4.217 1.318 ----- 0.455 1.384 1.138 RESID 89 (F): -0.273 0.426 ----- -0.144 0.673 0.451 RESID 90 (K): -1.918 0.952 ----- -1.436 2.308 0.909 RESID 91 (C): 2.539 0.131 ----- 1.119 -0.735 1.233 RESID 92 (A): ----- 0.257 ----- 0.617 -0.667 ----- RESID 93 (R): -1.285 0.720 ----- 1.021 2.992 0.402 RESID 94 (A): -1.922 -0.458 ----- -0.542 -0.733 -0.852 RESID 95 (E): -2.040 -0.454 ----- -0.541 1.385 -0.205 RESID 96 (E): -1.336 -0.049 ----- 0.430 0.948 -0.434 RESID 97 (L): 3.026 -1.090 ----- 0.305 -0.856 -0.698 RESID 98 (F): -0.865 -0.533 ----- 0.115 ----- -1.122 RESID 99 (N): -1.319 0.002 ----- -0.842 -1.231 0.184 RESID 100 (M): 2.058 0.068 ----- -0.506 -0.545 -0.147 RESID 101 (L): 0.549 -0.492 ----- -0.699 -0.283 -0.716 RESID 102 (Q): -0.820 -0.167 ----- -0.398 0.446 -0.281 RESID 103 (E): -1.103 -0.171 ----- -0.075 -0.389 -0.794 RESID 104 (I): -0.749 -0.007 ----- -0.834 0.209 -0.849 RESID 105 (M): -1.142 -0.160 ----- -2.151 ----- -0.323 RESID 106 (Q): -1.222 0.070 ----- -1.811 -0.535 -0.057 RESID 107 (N): 2.349 -0.016 ----- -1.367 -0.822 -0.518 RESID 108 (N): 0.665 -0.075 ----- -1.693 -1.819 -0.163 RESID 109 (S): 3.167 0.401 ----- -3.107 0.196 0.094 RESID 110 (I): 2.212 0.563 ----- -1.457 2.137 0.163 RESID 111 (N): -0.179 -0.236 ----- 0.326 -2.303 -0.294 RESID 112 (V): -3.086 -0.077 ----- -0.912 0.315 -0.236 RESID 113 (V): 2.838 0.378 ----- -1.947 -0.126 0.256 RESID 114 (E): 6.426 0.252 ----- -1.428 1.200 0.076 RESID 115 (E): 3.706 0.178 ----- -1.520 -0.497 0.260 RESID 116 (P): ----- 0.205 ----- -1.661 -0.211 ----- RESID 117 (V): 5.807 -0.222 ----- 1.615 -2.080 0.606 RESID 118 (V): -2.188 0.271 ----- ----- ----- -0.173 RESID 119 (E): -1.579 ----- ----- ----- ----- -0.593 RESID 120 (R): ----- 0.381 ----- -1.265 1.770 ----- RESID 121 (N): 0.588 0.115 ----- ----- ----- -0.061 DATA CS_STAT_INFO N RMS: 3.348 ppm Count: 107 Average Difference: 0.670 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 117 Average Difference: -0.129 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.303 ppm Count: 105 Average Difference: 0.429 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.595 ppm Count: 96 Average Difference: -0.316 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 107 Average Difference: -0.120 +/- 0.582 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.228 0.391 RESID 9 (H): CA 56.148 56.148 57.054 -0.906 RESID 9 (H): CB 29.609 29.609 28.736 0.873 RESID 10 (M): N 120.964 120.964 122.885 -1.921 RESID 10 (M): HA 4.395 4.395 4.384 0.011 RESID 10 (M): CA 55.153 55.153 56.891 -1.738 RESID 10 (M): CB 32.293 32.293 33.644 -1.351 RESID 10 (M): H 8.274 8.274 7.937 0.337 RESID 11 (D): N 120.989 120.989 116.644 4.345 RESID 11 (D): HA 4.746 4.746 4.621 0.125 RESID 11 (D): CA 54.200 54.200 53.962 0.238 RESID 11 (D): CB 40.200 40.200 41.451 -1.251 RESID 11 (D): H 8.281 8.281 8.121 0.160 RESID 12 (T): N 113.244 113.244 114.506 -1.262 RESID 12 (T): HA 4.312 4.312 4.318 -0.006 RESID 12 (T): CA 61.218 61.218 61.931 -0.713 RESID 12 (T): CB 69.316 69.316 67.404 1.912 RESID 12 (T): H 7.979 7.979 8.051 -0.072 RESID 13 (V): N 123.579 123.579 123.723 -0.144 RESID 13 (V): HA 4.404 4.404 4.357 0.047 RESID 13 (V): CA 59.234 59.234 59.281 -0.046 RESID 13 (V): CB 32.299 32.299 33.702 -1.403 RESID 13 (V): H 8.021 8.021 7.746 0.275 RESID 14 (P): HA 4.427 4.427 4.454 -0.027 RESID 14 (P): CA 62.900 62.900 62.622 0.278 RESID 14 (P): CB 31.790 31.790 32.365 -0.576 RESID 15 (D): N 120.556 120.556 123.339 -2.783 RESID 15 (D): HA 4.452 4.452 4.322 0.130 RESID 15 (D): CA 54.421 54.421 55.307 -0.886 RESID 15 (D): CB 40.558 40.558 40.504 0.054 RESID 15 (D): H 8.471 8.471 8.480 -0.009 RESID 16 (N): N 116.991 116.991 118.866 -1.875 RESID 16 (N): HA 4.604 4.604 4.311 0.293 RESID 16 (N): CA 52.282 52.282 54.166 -1.884 RESID 16 (N): CB 37.731 37.731 37.489 0.242 RESID 16 (N): H 8.111 8.111 8.620 -0.509 RESID 17 (H): N 119.335 119.335 115.944 3.391 RESID 17 (H): HA 4.412 4.412 4.521 -0.109 RESID 17 (H): CA 56.436 56.436 55.507 0.929 RESID 17 (H): CB 30.009 30.009 30.469 -0.460 RESID 17 (H): H 8.014 8.014 7.873 0.141 RESID 18 (R): N 122.269 122.269 119.653 2.616 RESID 18 (R): HA 3.983 3.983 3.902 0.081 RESID 18 (R): CA 57.419 57.419 59.288 -1.869 RESID 18 (R): CB 29.781 29.781 29.826 -0.045 RESID 18 (R): H 8.209 8.209 8.788 -0.579 RESID 19 (N): N 114.495 114.495 116.137 -1.642 RESID 19 (N): HA 4.715 4.715 4.296 0.419 RESID 19 (N): CA 52.723 52.723 53.375 -0.652 RESID 19 (N): CB 38.034 38.034 38.928 -0.894 RESID 19 (N): H 8.565 8.565 7.589 0.976 RESID 20 (K): N 117.932 117.932 120.047 -2.115 RESID 20 (K): HA 5.257 5.257 4.372 0.885 RESID 20 (K): CA 54.736 54.736 54.512 0.224 RESID 20 (K): CB 35.015 35.015 33.300 1.715 RESID 20 (K): H 7.040 7.040 6.962 0.078 RESID 21 (F): N 120.620 120.620 123.698 -3.078 RESID 21 (F): HA 4.509 4.509 4.629 -0.120 RESID 21 (F): CA 55.921 55.921 54.663 1.258 RESID 21 (F): CB 42.198 42.198 41.976 0.222 RESID 21 (F): H 9.389 9.389 8.112 1.277 RESID 22 (K): N 125.637 125.637 126.905 -1.268 RESID 22 (K): HA 4.737 4.737 4.537 0.200 RESID 22 (K): CA 56.972 56.972 55.607 1.365 RESID 22 (K): CB 31.306 31.306 31.264 0.042 RESID 22 (K): H 9.258 9.258 8.956 0.302 RESID 23 (V): N 118.282 118.282 119.118 -0.836 RESID 23 (V): HA 5.627 5.627 4.420 1.207 RESID 23 (V): CA 58.385 58.385 59.483 -1.098 RESID 23 (V): CB 36.516 36.516 33.910 2.606 RESID 23 (V): H 8.672 8.672 7.956 0.716 RESID 24 (I): N 120.397 120.397 118.730 1.667 RESID 24 (I): HA 4.813 4.813 4.547 0.266 RESID 24 (I): CA 60.161 60.161 59.709 0.452 RESID 24 (I): CB 42.068 42.068 39.911 2.157 RESID 24 (I): H 8.824 8.824 8.184 0.640 RESID 25 (N): N 127.655 127.655 127.130 0.525 RESID 25 (N): HA 4.501 4.501 4.804 -0.303 RESID 25 (N): CA 54.201 54.201 53.764 0.437 RESID 25 (N): CB 39.520 39.520 38.822 0.698 RESID 25 (N): H 9.232 9.232 8.531 0.701 RESID 26 (V): N 116.322 116.322 118.222 -1.900 RESID 26 (V): HA 5.542 5.542 5.285 0.257 RESID 26 (V): CA 57.772 57.772 59.673 -1.901 RESID 26 (V): CB 35.270 35.270 34.876 0.395 RESID 26 (V): H 7.680 7.680 7.433 0.247 RESID 27 (D): N 117.000 117.000 124.945 -7.945 RESID 27 (D): HA 4.093 4.093 4.924 -0.831 RESID 27 (D): CA 50.962 50.962 53.127 -2.165 RESID 27 (D): H 7.500 7.500 7.971 -0.471 RESID 28 (D): N 112.540 112.540 124.864 -12.324 RESID 28 (D): HA 4.171 4.171 4.316 -0.145 RESID 28 (D): CA 56.298 56.298 56.088 0.210 RESID 28 (D): CB 40.084 40.084 40.902 -0.818 RESID 28 (D): H 7.922 7.922 8.951 -1.029 RESID 29 (D): N 115.319 115.319 116.510 -1.191 RESID 29 (D): HA 4.745 4.745 4.648 0.097 RESID 29 (D): CA 53.451 53.451 53.940 -0.489 RESID 29 (D): CB 42.004 42.004 41.348 0.656 RESID 29 (D): H 7.809 7.809 7.979 -0.170 RESID 30 (G): N 108.887 108.887 108.671 0.216 RESID 30 (G): CA 44.489 44.489 45.324 -0.835 RESID 30 (G): H 8.196 8.196 8.233 -0.037 RESID 31 (N): N 119.906 119.906 118.676 1.230 RESID 31 (N): HA 4.483 4.483 4.740 -0.257 RESID 31 (N): CA 53.201 53.201 52.047 1.154 RESID 31 (N): CB 37.611 37.611 39.129 -1.518 RESID 31 (N): H 8.643 8.643 8.051 0.592 RESID 32 (E): N 119.114 119.114 125.781 -6.667 RESID 32 (E): HA 3.899 3.899 4.253 -0.354 RESID 32 (E): CA 57.461 57.461 57.463 -0.002 RESID 32 (E): H 8.525 8.525 8.899 -0.374 RESID 33 (L): N 126.117 126.117 123.615 2.502 RESID 33 (L): HA 4.609 4.609 4.413 0.196 RESID 33 (L): CA 52.925 52.925 54.005 -1.080 RESID 33 (L): CB 40.756 40.756 41.307 -0.551 RESID 33 (L): H 8.817 8.817 8.521 0.296 RESID 34 (G): N 108.970 108.970 105.402 3.568 RESID 34 (G): CA 44.989 44.989 44.373 0.616 RESID 34 (G): H 8.228 8.228 7.807 0.421 RESID 35 (S): N 118.388 118.388 117.258 1.130 RESID 35 (S): HA 5.465 5.465 4.452 1.013 RESID 35 (S): CA 57.205 57.205 58.297 -1.093 RESID 35 (S): CB 65.393 65.393 63.715 1.678 RESID 35 (S): H 8.776 8.776 8.317 0.459 RESID 36 (G): N 109.081 109.081 110.191 -1.110 RESID 36 (G): CA 45.485 45.485 43.307 2.178 RESID 36 (G): H 9.013 9.013 7.613 1.400 RESID 37 (I): N 121.560 121.560 118.995 2.565 RESID 37 (I): HA 5.104 5.104 4.770 0.334 RESID 37 (I): CA 58.122 58.122 59.370 -1.248 RESID 37 (I): CB 40.465 40.465 41.433 -0.968 RESID 37 (I): H 8.779 8.779 8.514 0.265 RESID 38 (M): N 128.553 128.553 122.941 5.612 RESID 38 (M): HA 5.735 5.735 4.914 0.821 RESID 38 (M): CA 53.008 53.008 53.616 -0.608 RESID 38 (M): CB 36.446 36.446 34.530 1.916 RESID 38 (M): H 9.827 9.827 9.389 0.438 RESID 39 (E): N 129.378 129.378 128.350 1.028 RESID 39 (E): HA 5.500 5.500 4.507 0.993 RESID 39 (E): CA 53.455 53.455 55.495 -2.040 RESID 39 (E): CB 34.536 34.536 30.497 4.039 RESID 39 (E): H 10.160 10.160 9.048 1.112 RESID 40 (L): N 127.174 127.174 129.548 -2.374 RESID 40 (L): HA 5.078 5.078 4.552 0.526 RESID 40 (L): CA 54.440 54.440 54.741 -0.301 RESID 40 (L): CB 42.013 42.013 41.904 0.109 RESID 40 (L): H 8.334 8.334 8.139 0.195 RESID 41 (T): N 115.971 115.971 116.473 -0.502 RESID 41 (T): HA 5.012 5.012 4.826 0.186 RESID 41 (T): CA 59.113 59.113 59.573 -0.460 RESID 41 (T): CB 69.295 69.295 70.763 -1.468 RESID 41 (T): H 8.682 8.682 7.993 0.689 RESID 42 (D): N 117.467 117.467 118.060 -0.593 RESID 42 (D): HA 4.615 4.615 4.203 0.412 RESID 42 (D): CA 56.692 56.692 57.508 -0.816 RESID 42 (D): CB 39.791 39.791 40.555 -0.764 RESID 42 (D): H 8.794 8.794 8.593 0.201 RESID 43 (T): N 104.010 104.010 106.256 -2.246 RESID 43 (T): HA 4.412 4.412 3.518 0.894 RESID 43 (T): CA 61.601 61.601 61.384 0.217 RESID 43 (T): CB 71.362 71.362 70.713 0.649 RESID 43 (T): H 7.763 7.763 7.342 0.421 RESID 44 (E): N 118.980 118.980 121.816 -2.836 RESID 44 (E): HA 4.170 4.170 5.049 -0.879 RESID 44 (E): CA 53.940 53.940 54.821 -0.881 RESID 44 (E): CB 33.487 33.487 33.324 0.163 RESID 44 (E): H 7.263 7.263 7.693 -0.430 RESID 45 (L): N 122.138 122.138 127.899 -5.761 RESID 45 (L): HA 4.972 4.972 4.886 0.086 RESID 45 (L): CA 53.721 53.721 54.585 -0.864 RESID 45 (L): CB 44.238 44.238 42.562 1.676 RESID 45 (L): H 8.314 8.314 9.330 -1.016 RESID 46 (I): N 124.244 124.244 126.643 -2.399 RESID 46 (I): HA 4.724 4.724 4.522 0.202 RESID 46 (I): CA 60.310 60.310 58.812 1.498 RESID 46 (I): CB 40.490 40.490 36.208 4.282 RESID 46 (I): H 9.154 9.154 8.992 0.162 RESID 47 (L): N 127.510 127.510 131.531 -4.021 RESID 47 (L): HA 5.266 5.266 4.922 0.344 RESID 47 (L): CA 52.706 52.706 54.192 -1.486 RESID 47 (L): CB 45.736 45.736 42.791 2.945 RESID 47 (L): H 9.378 9.378 8.511 0.867 RESID 48 (Y): N 128.014 128.014 127.418 0.596 RESID 48 (Y): HA 5.034 5.034 4.686 0.348 RESID 48 (Y): CA 56.437 56.437 56.692 -0.255 RESID 48 (Y): CB 38.791 38.791 36.879 1.912 RESID 48 (Y): H 9.724 9.724 8.798 0.926 RESID 49 (T): N 115.097 115.097 116.399 -1.302 RESID 49 (T): HA 4.813 4.813 4.500 0.313 RESID 49 (T): CA 60.349 60.349 61.318 -0.969 RESID 49 (T): CB 70.967 70.967 70.313 0.654 RESID 49 (T): H 8.659 8.659 7.908 0.751 RESID 50 (R): N 120.411 120.411 120.767 -0.356 RESID 50 (R): HA 4.199 4.199 4.207 -0.008 RESID 50 (R): CA 57.447 57.447 58.977 -1.530 RESID 50 (R): CB 29.774 29.774 30.615 -0.841 RESID 50 (R): H 8.649 8.649 8.781 -0.132 RESID 51 (K): N 117.579 117.579 116.012 1.567 RESID 51 (K): HA 4.163 4.163 4.484 -0.321 RESID 51 (K): CA 56.678 56.678 56.550 0.128 RESID 51 (K): CB 31.357 31.357 32.784 -1.427 RESID 51 (K): H 8.406 8.406 8.210 0.196 RESID 52 (R): N 116.662 116.662 121.433 -4.771 RESID 52 (R): HA 4.442 4.442 4.290 0.152 RESID 52 (R): CA 55.305 55.305 56.489 -1.184 RESID 52 (R): CB 30.750 30.750 29.814 0.936 RESID 52 (R): H 7.973 7.973 7.994 -0.021 RESID 53 (D): N 119.760 119.760 115.236 4.524 RESID 53 (D): HA 4.760 4.760 4.373 0.387 RESID 53 (D): CA 53.891 53.891 54.976 -1.085 RESID 53 (D): CB 41.007 41.007 41.468 -0.461 RESID 53 (D): H 8.066 8.066 7.751 0.315 RESID 54 (S): N 116.756 116.756 114.756 2.000 RESID 54 (S): HA 4.891 4.891 4.375 0.516 RESID 54 (S): CA 57.072 57.072 59.198 -2.126 RESID 54 (S): CB 64.473 64.473 61.748 2.725 RESID 54 (S): H 8.477 8.477 8.300 0.177 RESID 55 (V): N 122.716 122.716 124.720 -2.004 RESID 55 (V): HA 3.948 3.948 3.879 0.069 RESID 55 (V): CA 60.456 60.456 62.974 -2.518 RESID 55 (V): CB 33.538 33.538 32.919 0.619 RESID 55 (V): H 8.334 8.334 8.905 -0.571 RESID 56 (K): N 121.568 121.568 120.729 0.839 RESID 56 (K): HA 5.271 5.271 4.900 0.371 RESID 56 (K): CA 53.691 53.691 54.821 -1.130 RESID 56 (K): CB 35.803 35.803 34.736 1.067 RESID 56 (K): H 7.501 7.501 7.896 -0.395 RESID 57 (W): N 123.638 123.638 124.116 -0.478 RESID 57 (W): HA 4.665 4.665 4.809 -0.144 RESID 57 (W): CA 57.762 57.762 56.165 1.597 RESID 57 (W): CB 31.550 31.550 30.709 0.841 RESID 57 (W): H 9.453 9.453 9.054 0.399 RESID 58 (H): N 125.312 125.312 126.368 -1.056 RESID 58 (H): HA 4.539 4.539 5.132 -0.593 RESID 58 (H): CA 57.184 57.184 57.244 -0.060 RESID 58 (H): CB 30.325 30.325 31.364 -1.039 RESID 58 (H): H 9.024 9.024 8.933 0.091 RESID 59 (Y): N 126.691 126.691 125.810 0.881 RESID 59 (Y): HA 4.352 4.352 4.218 0.134 RESID 59 (Y): CA 59.699 59.699 59.801 -0.102 RESID 59 (Y): CB 36.527 36.527 38.133 -1.606 RESID 59 (Y): H 8.079 8.079 8.912 -0.833 RESID 60 (L): N 114.859 114.859 118.425 -3.566 RESID 60 (L): HA 4.237 4.237 4.382 -0.145 RESID 60 (L): CA 56.099 56.099 55.462 0.637 RESID 60 (L): CB 40.554 40.554 40.189 0.365 RESID 60 (L): H 9.307 9.307 8.129 1.178 RESID 61 (C): N 114.415 114.415 115.990 -1.575 RESID 61 (C): HA 5.246 5.246 4.561 0.685 RESID 61 (C): CA 57.433 57.433 58.405 -0.972 RESID 61 (C): CB 28.066 28.066 30.520 -2.454 RESID 61 (C): H 8.421 8.421 7.714 0.707 RESID 62 (L): N 122.413 122.413 123.254 -0.841 RESID 62 (L): HA 4.747 4.747 4.185 0.562 RESID 62 (L): CA 54.438 54.438 55.852 -1.414 RESID 62 (L): CB 41.039 41.039 40.143 0.896 RESID 62 (L): H 7.702 7.702 7.405 0.297 RESID 63 (R): N 122.839 122.839 121.854 0.985 RESID 63 (R): H 9.301 9.301 8.850 0.451 RESID 64 (R): N 111.512 111.512 117.573 -6.061 RESID 64 (R): HA 5.486 5.486 4.691 0.795 RESID 64 (R): CA 53.645 53.645 55.258 -1.613 RESID 64 (R): CB 35.005 35.005 31.936 3.069 RESID 64 (R): H 7.457 7.457 7.638 -0.181 RESID 65 (Y): N 115.127 115.127 120.052 -4.925 RESID 65 (Y): HA 5.540 5.540 5.159 0.381 RESID 65 (Y): CA 56.189 56.189 55.221 0.968 RESID 65 (Y): CB 39.514 39.514 40.815 -1.301 RESID 65 (Y): H 8.340 8.340 8.452 -0.112 RESID 66 (G): N 104.938 104.938 108.679 -3.741 RESID 66 (G): CA 45.900 45.900 43.603 2.297 RESID 66 (G): H 8.950 8.950 8.670 0.280 RESID 67 (Y): N 117.143 117.143 120.003 -2.860 RESID 67 (Y): HA 5.562 5.562 5.502 0.060 RESID 67 (Y): CA 55.485 55.485 57.097 -1.612 RESID 67 (Y): CB 43.347 43.347 41.265 2.082 RESID 67 (Y): H 8.022 8.022 7.965 0.057 RESID 68 (D): N 119.290 119.290 128.520 -9.230 RESID 68 (D): HA 3.830 3.830 4.044 -0.214 RESID 68 (D): CA 55.442 55.442 53.157 2.285 RESID 68 (D): CB 46.016 46.016 42.132 3.884 RESID 68 (D): H 8.656 8.656 8.994 -0.338 RESID 69 (S): N 119.561 119.561 121.159 -1.598 RESID 69 (S): HA 4.040 4.040 4.104 -0.064 RESID 69 (S): CB 59.170 59.170 61.999 -2.829 RESID 69 (S): H 8.957 8.957 8.558 0.399 RESID 70 (N): N 119.438 119.438 111.569 7.869 RESID 70 (N): HA 5.132 5.132 4.495 0.637 RESID 70 (N): CA 51.988 51.988 54.256 -2.268 RESID 70 (N): CB 37.278 37.278 37.498 -0.220 RESID 70 (N): H 8.502 8.502 8.824 -0.322 RESID 71 (L): N 120.481 120.481 119.163 1.318 RESID 71 (L): HA 5.565 5.565 4.800 0.765 RESID 71 (L): CA 53.451 53.451 53.804 -0.353 RESID 71 (L): CB 45.736 45.736 43.765 1.971 RESID 71 (L): H 8.807 8.807 7.186 1.621 RESID 72 (F): N 120.815 120.815 127.288 -6.473 RESID 72 (F): HA 5.527 5.527 5.411 0.116 RESID 72 (F): CA 55.184 55.184 55.454 -0.270 RESID 72 (F): CB 43.863 43.863 42.691 1.172 RESID 72 (F): H 9.439 9.439 9.734 -0.295 RESID 73 (S): N 120.270 120.270 118.675 1.595 RESID 73 (S): HA 5.387 5.387 4.544 0.843 RESID 73 (S): CA 54.994 54.994 55.129 -0.135 RESID 73 (S): CB 66.409 66.409 65.831 0.578 RESID 73 (S): H 8.597 8.597 8.181 0.416 RESID 74 (F): N 117.157 117.157 116.492 0.665 RESID 74 (F): HA 5.261 5.261 5.347 -0.086 RESID 74 (F): CA 55.699 55.699 55.839 -0.140 RESID 74 (F): CB 41.903 41.903 41.375 0.528 RESID 74 (F): H 8.050 8.050 8.612 -0.562 RESID 75 (E): HA 5.736 5.736 4.867 0.869 RESID 75 (E): CA 51.709 51.709 54.855 -3.146 RESID 75 (E): CB 31.820 31.820 30.824 0.996 RESID 76 (S): N 123.656 123.656 123.232 0.424 RESID 76 (S): HA 5.243 5.243 5.196 0.047 RESID 76 (S): CA 56.906 56.906 56.936 -0.030 RESID 76 (S): CB 67.886 67.886 64.089 3.797 RESID 76 (S): H 9.930 9.930 9.092 0.838 RESID 77 (G): N 105.906 105.906 112.508 -6.602 RESID 77 (G): CA 45.000 45.000 45.768 -0.768 RESID 77 (G): H 8.939 8.939 9.098 -0.159 RESID 78 (R): N 114.676 114.676 119.737 -5.061 RESID 78 (R): HA 4.017 4.017 4.624 -0.607 RESID 78 (R): H 9.680 9.680 7.799 1.881 RESID 79 (R): N 121.801 121.801 120.838 0.963 RESID 79 (R): HA 4.573 4.573 4.219 0.354 RESID 79 (R): CA 54.928 54.928 57.758 -2.830 RESID 79 (R): CB 27.070 27.070 30.518 -3.448 RESID 79 (R): H 9.389 9.389 8.611 0.778 RESID 80 (C): N 113.901 113.901 118.108 -4.207 RESID 80 (C): HA 4.888 4.888 4.660 0.228 RESID 80 (C): CA 55.965 55.965 57.314 -1.349 RESID 80 (C): CB 29.598 29.598 31.049 -1.451 RESID 80 (C): H 7.994 7.994 8.330 -0.336 RESID 81 (Q): N 122.839 122.839 122.264 0.575 RESID 81 (Q): HA 4.096 4.096 3.980 0.116 RESID 81 (Q): CA 58.939 58.939 58.654 0.285 RESID 81 (Q): CB 28.340 28.340 28.950 -0.610 RESID 81 (Q): H 8.950 8.950 8.745 0.204 RESID 82 (T): N 107.297 107.297 109.118 -1.821 RESID 82 (T): HA 4.207 4.207 4.361 -0.154 RESID 82 (T): CA 63.147 63.147 61.243 1.904 RESID 82 (T): CB 70.591 70.591 68.661 1.930 RESID 82 (T): H 8.345 8.345 8.099 0.246 RESID 83 (G): N 112.681 112.681 108.524 4.157 RESID 83 (G): CA 43.994 43.994 45.788 -1.794 RESID 83 (G): H 7.820 7.820 7.539 0.281 RESID 84 (Q): N 119.972 119.972 116.674 3.298 RESID 84 (Q): H 8.622 8.622 8.675 -0.053 RESID 85 (G): N 111.040 111.040 105.413 5.627 RESID 85 (G): H 8.056 8.056 8.061 -0.005 RESID 86 (I): N 121.645 121.645 124.640 -2.995 RESID 86 (I): HA 4.286 4.286 4.234 0.052 RESID 86 (I): CA 60.162 60.162 62.191 -2.029 RESID 86 (I): CB 38.542 38.542 36.486 2.056 RESID 86 (I): H 8.021 8.021 8.073 -0.052 RESID 87 (F): N 123.890 123.890 129.639 -5.749 RESID 87 (F): HA 4.626 4.626 4.512 0.114 RESID 87 (F): CA 54.944 54.944 55.206 -0.262 RESID 87 (F): CB 42.003 42.003 42.233 -0.230 RESID 87 (F): H 8.476 8.476 8.871 -0.395 RESID 88 (A): N 124.824 124.824 127.816 -2.992 RESID 88 (A): HA 5.281 5.281 4.194 1.087 RESID 88 (A): CA 50.204 50.204 49.557 0.647 RESID 88 (A): CB 22.335 22.335 21.872 0.463 RESID 88 (A): H 9.149 9.149 8.182 0.967 RESID 89 (F): N 118.047 118.047 118.235 -0.188 RESID 89 (F): HA 5.445 5.445 4.914 0.531 RESID 89 (F): CA 55.705 55.705 55.844 -0.139 RESID 89 (F): CB 43.496 43.496 42.990 0.506 RESID 89 (F): H 9.423 9.423 8.977 0.446 RESID 90 (K): N 122.937 122.937 124.765 -1.828 RESID 90 (K): HA 5.505 5.505 4.553 0.952 RESID 90 (K): CA 54.828 54.828 56.223 -1.395 RESID 90 (K): CB 34.013 34.013 31.681 2.332 RESID 90 (K): H 9.943 9.943 9.095 0.848 RESID 91 (C): N 126.115 126.115 123.647 2.468 RESID 91 (C): HA 4.753 4.753 4.621 0.132 RESID 91 (C): CA 58.175 58.175 57.058 1.117 RESID 91 (C): CB 28.809 28.809 29.481 -0.672 RESID 91 (C): H 9.689 9.689 8.492 1.197 RESID 92 (A): HA 4.431 4.431 4.086 0.345 RESID 92 (A): CA 54.710 54.710 54.875 -0.165 RESID 92 (A): CB 17.863 17.863 18.683 -0.820 RESID 93 (R): N 117.248 117.248 118.119 -0.871 RESID 93 (R): HA 5.012 5.012 4.105 0.907 RESID 93 (R): CA 53.957 53.957 52.828 1.129 RESID 93 (R): CB 30.803 30.803 27.351 3.452 RESID 93 (R): H 7.964 7.964 7.989 -0.025 RESID 94 (A): N 122.369 122.369 123.871 -1.502 RESID 94 (A): HA 3.523 3.523 3.993 -0.470 RESID 94 (A): CA 55.971 55.971 56.490 -0.519 RESID 94 (A): CB 18.096 18.096 18.894 -0.798 RESID 94 (A): H 7.310 7.310 8.150 -0.840 RESID 95 (E): N 116.205 116.205 118.014 -1.809 RESID 95 (E): HA 2.480 2.480 3.009 -0.529 RESID 95 (E): CA 58.696 58.696 59.097 -0.401 RESID 95 (E): CB 29.061 29.061 27.705 1.356 RESID 95 (E): H 8.376 8.376 8.539 -0.163 RESID 96 (E): N 119.188 119.188 120.315 -1.127 RESID 96 (E): HA 3.967 3.967 4.021 -0.054 RESID 96 (E): CA 58.900 58.900 58.562 0.338 RESID 96 (E): CB 30.030 30.030 29.088 0.942 RESID 96 (E): H 7.418 7.418 7.907 -0.489 RESID 97 (L): N 123.654 123.654 120.689 2.965 RESID 97 (L): HA 3.014 3.014 4.139 -1.125 RESID 97 (L): CA 58.719 58.719 58.422 0.297 RESID 97 (L): CB 41.013 41.013 41.898 -0.885 RESID 97 (L): H 7.847 7.847 8.528 -0.681 RESID 98 (F): N 118.746 118.746 119.464 -0.718 RESID 98 (F): HA 3.793 3.793 4.281 -0.488 RESID 98 (F): CA 61.696 61.696 61.460 0.236 RESID 98 (F): H 8.076 8.076 9.104 -1.028 RESID 99 (N): N 117.017 117.017 118.859 -1.842 RESID 99 (N): HA 4.220 4.220 4.218 0.002 RESID 99 (N): CA 55.466 55.466 56.239 -0.773 RESID 99 (N): CB 37.281 37.281 38.427 -1.146 RESID 99 (N): H 8.622 8.622 8.362 0.260 RESID 100 (M): N 121.914 121.914 120.479 1.435 RESID 100 (M): HA 4.061 4.061 4.342 -0.281 RESID 100 (M): CA 58.699 58.699 59.141 -0.442 RESID 100 (M): CB 32.048 32.048 32.687 -0.639 RESID 100 (M): H 8.316 8.316 8.506 -0.190 RESID 101 (L): N 121.094 121.094 120.111 0.983 RESID 101 (L): HA 3.580 3.580 4.082 -0.502 RESID 101 (L): CA 57.426 57.426 58.076 -0.650 RESID 101 (L): CB 41.100 41.100 41.446 -0.346 RESID 101 (L): H 8.047 8.047 8.682 -0.635 RESID 102 (Q): N 116.417 116.417 117.517 -1.100 RESID 102 (Q): HA 3.914 3.914 4.095 -0.181 RESID 102 (Q): CA 58.446 58.446 59.020 -0.574 RESID 102 (Q): CB 28.687 28.687 28.233 0.454 RESID 102 (Q): H 8.195 8.195 8.508 -0.313 RESID 103 (E): N 119.096 119.096 120.748 -1.652 RESID 103 (E): HA 3.908 3.908 4.221 -0.313 RESID 103 (E): CA 58.917 58.917 59.205 -0.288 RESID 103 (E): CB 29.061 29.061 29.503 -0.442 RESID 103 (E): H 7.635 7.635 8.355 -0.720 RESID 104 (I): N 120.803 120.803 121.239 -0.436 RESID 104 (I): HA 3.601 3.601 3.742 -0.141 RESID 104 (I): CA 64.710 64.710 65.705 -0.995 RESID 104 (I): CB 38.050 38.050 37.958 0.092 RESID 104 (I): H 7.965 7.965 8.792 -0.827 RESID 105 (M): N 117.016 117.016 118.719 -1.703 RESID 105 (M): HA 4.020 4.020 4.091 -0.071 RESID 105 (M): CA 57.384 57.384 59.766 -2.382 RESID 105 (M): H 8.145 8.145 8.443 -0.298 RESID 106 (Q): N 116.150 116.150 117.152 -1.002 RESID 106 (Q): HA 4.203 4.203 4.079 0.124 RESID 106 (Q): CA 56.641 56.641 58.451 -1.810 RESID 106 (Q): CB 28.113 28.113 28.700 -0.587 RESID 106 (Q): H 7.930 7.930 8.301 -0.371 RESID 107 (N): N 117.360 117.360 115.102 2.258 RESID 107 (N): HA 4.720 4.720 4.757 -0.037 RESID 107 (N): CA 53.497 53.497 54.936 -1.439 RESID 107 (N): CB 38.559 38.559 39.476 -0.917 RESID 107 (N): H 7.872 7.872 8.391 -0.519 RESID 108 (N): N 118.611 118.611 117.225 1.386 RESID 108 (N): HA 4.760 4.760 4.820 -0.060 RESID 108 (N): CA 52.700 52.700 53.766 -1.066 RESID 108 (N): CB 38.518 38.518 38.938 -0.419 RESID 108 (N): H 8.144 8.144 8.405 -0.261 RESID 109 (S): N 115.704 115.704 113.828 1.876 RESID 109 (S): HA 4.519 4.519 4.125 0.394 RESID 109 (S): CA 57.700 57.700 60.607 -2.907 RESID 109 (S): CB 63.150 63.150 62.949 0.201 RESID 109 (S): H 8.215 8.215 7.824 0.391 RESID 110 (I): N 121.954 121.954 119.966 1.988 RESID 110 (I): HA 4.212 4.212 3.697 0.515 RESID 110 (I): CA 60.886 60.886 62.450 -1.564 RESID 110 (I): CB 38.235 38.235 36.629 1.606 RESID 110 (I): H 8.061 8.061 7.907 0.154 RESID 111 (N): N 122.386 122.386 124.300 -1.914 RESID 111 (N): HA 4.782 4.782 5.020 -0.238 RESID 111 (N): CA 52.734 52.734 52.488 0.246 RESID 111 (N): CB 38.800 38.800 41.269 -2.469 RESID 111 (N): H 8.376 8.376 8.440 -0.064 RESID 112 (V): N 120.830 120.830 123.923 -3.093 RESID 112 (V): HA 4.185 4.185 4.290 -0.105 RESID 112 (V): CA 61.660 61.660 61.926 -0.266 RESID 112 (V): CB 32.330 32.330 31.613 0.717 RESID 112 (V): H 8.067 8.067 8.597 -0.530 RESID 113 (V): N 124.249 124.249 121.441 2.808 RESID 113 (V): HA 4.115 4.115 3.623 0.492 RESID 113 (V): CA 61.450 61.450 63.513 -2.063 RESID 113 (V): CB 32.345 32.345 32.556 -0.211 RESID 113 (V): H 8.167 8.167 7.910 0.257 RESID 114 (E): N 125.288 125.288 118.625 6.663 RESID 114 (E): HA 4.309 4.309 4.046 0.263 RESID 114 (E): CA 55.690 55.690 57.410 -1.720 RESID 114 (E): CB 30.050 30.050 28.888 1.162 RESID 114 (E): H 8.405 8.405 8.338 0.067 RESID 115 (E): N 123.990 123.990 120.795 3.195 RESID 115 (E): HA 4.563 4.563 4.587 -0.024 RESID 115 (E): CA 53.725 53.725 54.410 -0.685 RESID 115 (E): CB 29.435 29.435 30.105 -0.669 RESID 115 (E): H 8.392 8.392 8.249 0.143 RESID 116 (P): HA 4.430 4.430 4.483 -0.053 RESID 116 (P): CA 62.670 62.670 62.313 0.357 RESID 116 (P): CB 31.655 31.655 30.380 1.276 RESID 117 (V): N 121.339 121.339 117.468 3.871 RESID 117 (V): HA 4.076 4.076 3.629 0.447 RESID 117 (V): CA 61.990 61.990 62.774 -0.784 RESID 117 (V): CB 31.820 31.820 31.404 0.416 RESID 117 (V): H 8.266 8.266 7.810 0.456 RESID 118 (V): N 124.762 124.762 125.847 -1.085 RESID 118 (V): HA 4.116 4.116 4.008 0.108 RESID 118 (V): H 8.202 8.202 8.467 -0.265 RESID 119 (E): N 125.304 125.304 120.801 4.503 RESID 119 (E): H 8.479 8.479 8.718 -0.239 RESID 120 (R): HA 4.395 4.395 4.027 0.368 RESID 120 (R): CA 55.350 55.350 58.060 -2.710 RESID 120 (R): CB 30.565 30.565 30.548 0.017 RESID 121 (N): N 120.465 120.465 117.544 2.921 RESID 121 (N): HA 4.754 4.754 4.873 -0.119 RESID 121 (N): H 8.536 8.536 8.454 0.082 N HA C CA CB H RESID 10 (M): -1.921 0.011 ----- -1.738 -1.351 0.337 RESID 11 (D): 4.345 0.125 ----- 0.238 -1.251 0.160 RESID 12 (T): -1.262 -0.006 ----- -0.713 1.912 -0.072 RESID 13 (V): -0.144 0.047 ----- -0.046 -1.403 0.275 RESID 14 (P): ----- -0.027 ----- 0.278 -0.576 ----- RESID 15 (D): -2.783 0.130 ----- -0.886 0.054 -0.009 RESID 16 (N): -1.875 0.293 ----- -1.884 0.242 -0.509 RESID 17 (H): 3.391 -0.109 ----- 0.929 -0.460 0.141 RESID 18 (R): 2.616 0.081 ----- -1.869 -0.045 -0.579 RESID 19 (N): -1.642 0.419 ----- -0.652 -0.894 0.976 RESID 20 (K): -2.115 0.885 ----- 0.224 1.715 0.078 RESID 21 (F): -3.078 -0.120 ----- 1.258 0.222 1.277 RESID 22 (K): -1.268 0.200 ----- 1.365 0.042 0.302 RESID 23 (V): -0.836 1.207 ----- -1.098 2.606 0.716 RESID 24 (I): 1.667 0.266 ----- 0.452 2.157 0.640 RESID 25 (N): 0.525 -0.303 ----- 0.437 0.698 0.701 RESID 26 (V): -1.900 0.257 ----- -1.901 0.395 0.247 RESID 27 (D): -7.945 -0.831 ----- -2.165 ----- -0.471 RESID 28 (D): -12.324 -0.145 ----- 0.210 -0.818 -1.029 RESID 29 (D): -1.191 0.097 ----- -0.489 0.656 -0.170 RESID 30 (G): 0.216 ----- ----- -0.835 ----- -0.037 RESID 31 (N): 1.230 -0.257 ----- 1.154 -1.518 0.592 RESID 32 (E): -6.667 -0.354 ----- -0.002 ----- -0.374 RESID 33 (L): 2.502 0.196 ----- -1.080 -0.551 0.296 RESID 34 (G): 3.568 ----- ----- 0.616 ----- 0.421 RESID 35 (S): 1.130 1.013 ----- -1.093 1.678 0.459 RESID 36 (G): -1.110 ----- ----- 2.178 ----- 1.400 RESID 37 (I): 2.565 0.334 ----- -1.248 -0.968 0.265 RESID 38 (M): 5.612 0.821 ----- -0.608 1.916 0.438 RESID 39 (E): 1.028 0.993 ----- -2.040 4.039 1.112 RESID 40 (L): -2.374 0.526 ----- -0.301 0.109 0.195 RESID 41 (T): -0.502 0.186 ----- -0.460 -1.468 0.689 RESID 42 (D): -0.593 0.412 ----- -0.816 -0.764 0.201 RESID 43 (T): -2.246 0.894 ----- 0.217 0.649 0.421 RESID 44 (E): -2.836 -0.879 ----- -0.881 0.163 -0.430 RESID 45 (L): -5.761 0.086 ----- -0.864 1.676 -1.016 RESID 46 (I): -2.399 0.202 ----- 1.498 4.282 0.162 RESID 47 (L): -4.021 0.344 ----- -1.486 2.945 0.867 RESID 48 (Y): 0.596 0.348 ----- -0.255 1.912 0.926 RESID 49 (T): -1.302 0.313 ----- -0.969 0.654 0.751 RESID 50 (R): -0.356 -0.008 ----- -1.530 -0.841 -0.132 RESID 51 (K): 1.567 -0.321 ----- 0.128 -1.427 0.196 RESID 52 (R): -4.771 0.152 ----- -1.184 0.936 -0.021 RESID 53 (D): 4.524 0.387 ----- -1.085 -0.461 0.315 RESID 54 (S): 2.000 0.516 ----- -2.126 2.725 0.177 RESID 55 (V): -2.004 0.069 ----- -2.518 0.619 -0.571 RESID 56 (K): 0.839 0.371 ----- -1.130 1.067 -0.395 RESID 57 (W): -0.478 -0.144 ----- 1.597 0.841 0.399 RESID 58 (H): -1.056 -0.593 ----- -0.060 -1.039 0.091 RESID 59 (Y): 0.881 0.134 ----- -0.102 -1.606 -0.833 RESID 60 (L): -3.566 -0.145 ----- 0.637 0.365 1.178 RESID 61 (C): -1.575 0.685 ----- -0.972 -2.454 0.707 RESID 62 (L): -0.841 0.562 ----- -1.414 0.896 0.297 RESID 63 (R): 0.985 ----- ----- ----- ----- 0.451 RESID 64 (R): -6.061 0.795 ----- -1.613 3.069 -0.181 RESID 65 (Y): -4.925 0.381 ----- 0.968 -1.301 -0.112 RESID 66 (G): -3.741 ----- ----- 2.297 ----- 0.280 RESID 67 (Y): -2.860 0.060 ----- -1.612 2.082 0.057 RESID 68 (D): -9.230 -0.214 ----- 2.285 3.884 -0.338 RESID 69 (S): -1.598 -0.064 ----- ----- -2.829 0.399 RESID 70 (N): 7.869 0.637 ----- -2.268 -0.220 -0.322 RESID 71 (L): 1.318 0.765 ----- -0.353 1.971 1.621 RESID 72 (F): -6.473 0.116 ----- -0.270 1.172 -0.295 RESID 73 (S): 1.595 0.843 ----- -0.135 0.578 0.416 RESID 74 (F): 0.665 -0.086 ----- -0.140 0.528 -0.562 RESID 75 (E): ----- 0.869 ----- -3.146 0.996 ----- RESID 76 (S): 0.424 0.047 ----- -0.030 3.797 0.838 RESID 77 (G): -6.602 ----- ----- -0.768 ----- -0.159 RESID 78 (R): -5.061 -0.607 ----- ----- ----- 1.881 RESID 79 (R): 0.963 0.354 ----- -2.830 -3.448 0.778 RESID 80 (C): -4.207 0.228 ----- -1.349 -1.451 -0.336 RESID 81 (Q): 0.575 0.116 ----- 0.285 -0.610 0.204 RESID 82 (T): -1.821 -0.154 ----- 1.904 1.930 0.246 RESID 83 (G): 4.157 ----- ----- -1.794 ----- 0.281 RESID 84 (Q): 3.298 ----- ----- ----- ----- -0.053 RESID 85 (G): 5.627 ----- ----- ----- ----- -0.005 RESID 86 (I): -2.995 0.052 ----- -2.029 2.056 -0.052 RESID 87 (F): -5.749 0.114 ----- -0.262 -0.230 -0.395 RESID 88 (A): -2.992 1.087 ----- 0.647 0.463 0.967 RESID 89 (F): -0.188 0.531 ----- -0.139 0.506 0.446 RESID 90 (K): -1.828 0.952 ----- -1.395 2.332 0.848 RESID 91 (C): 2.468 0.132 ----- 1.117 -0.672 1.197 RESID 92 (A): ----- 0.345 ----- -0.165 -0.820 ----- RESID 93 (R): -0.871 0.907 ----- 1.129 3.452 -0.025 RESID 94 (A): -1.502 -0.470 ----- -0.519 -0.798 -0.840 RESID 95 (E): -1.809 -0.529 ----- -0.401 1.356 -0.163 RESID 96 (E): -1.127 -0.054 ----- 0.338 0.942 -0.489 RESID 97 (L): 2.965 -1.125 ----- 0.297 -0.885 -0.681 RESID 98 (F): -0.718 -0.488 ----- 0.236 ----- -1.028 RESID 99 (N): -1.842 0.002 ----- -0.773 -1.146 0.260 RESID 100 (M): 1.435 -0.281 ----- -0.442 -0.639 -0.190 RESID 101 (L): 0.983 -0.502 ----- -0.650 -0.346 -0.635 RESID 102 (Q): -1.100 -0.181 ----- -0.574 0.454 -0.313 RESID 103 (E): -1.652 -0.313 ----- -0.288 -0.442 -0.720 RESID 104 (I): -0.436 -0.141 ----- -0.995 0.092 -0.827 RESID 105 (M): -1.703 -0.071 ----- -2.382 ----- -0.298 RESID 106 (Q): -1.002 0.124 ----- -1.810 -0.587 -0.371 RESID 107 (N): 2.258 -0.037 ----- -1.439 -0.917 -0.519 RESID 108 (N): 1.386 -0.060 ----- -1.066 -0.419 -0.261 RESID 109 (S): 1.876 0.394 ----- -2.907 0.201 0.391 RESID 110 (I): 1.988 0.515 ----- -1.564 1.606 0.154 RESID 111 (N): -1.914 -0.238 ----- 0.246 -2.469 -0.064 RESID 112 (V): -3.093 -0.105 ----- -0.266 0.717 -0.530 RESID 113 (V): 2.808 0.492 ----- -2.063 -0.211 0.257 RESID 114 (E): 6.663 0.263 ----- -1.720 1.162 0.067 RESID 115 (E): 3.195 -0.024 ----- -0.685 -0.669 0.143 RESID 116 (P): ----- -0.053 ----- 0.357 1.276 ----- RESID 117 (V): 3.871 0.447 ----- -0.784 0.416 0.456 RESID 118 (V): -1.085 0.108 ----- ----- ----- -0.265 RESID 119 (E): 4.503 ----- ----- ----- ----- -0.239 RESID 120 (R): ----- 0.368 ----- -2.710 0.017 ----- RESID 121 (N): 2.921 -0.119 ----- ----- ----- 0.082 DATA CS_STAT_INFO N RMS: 3.363 ppm Count: 107 Average Difference: 0.592 +/- 3.326 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 117 Average Difference: -0.155 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 105 Average Difference: 0.555 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.570 ppm Count: 96 Average Difference: -0.366 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 107 Average Difference: -0.123 +/- 0.575 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.834 -0.215 RESID 9 (H): CA 56.148 56.148 56.200 -0.052 RESID 9 (H): CB 29.609 29.609 29.118 0.491 RESID 10 (M): N 120.964 120.964 121.197 -0.233 RESID 10 (M): HA 4.395 4.395 4.219 0.176 RESID 10 (M): CA 55.153 55.153 57.269 -2.115 RESID 10 (M): CB 32.293 32.293 32.986 -0.693 RESID 10 (M): H 8.274 8.274 8.390 -0.116 RESID 11 (D): N 120.989 120.989 112.907 8.082 RESID 11 (D): HA 4.746 4.746 4.762 -0.016 RESID 11 (D): CA 54.200 54.200 53.966 0.234 RESID 11 (D): CB 40.200 40.200 41.014 -0.814 RESID 11 (D): H 8.281 8.281 8.093 0.188 RESID 12 (T): N 113.244 113.244 114.052 -0.808 RESID 12 (T): HA 4.312 4.312 4.340 -0.028 RESID 12 (T): CA 61.218 61.218 61.895 -0.677 RESID 12 (T): CB 69.316 69.316 67.384 1.932 RESID 12 (T): H 7.979 7.979 7.952 0.027 RESID 13 (V): N 123.579 123.579 124.329 -0.750 RESID 13 (V): HA 4.404 4.404 4.144 0.260 RESID 13 (V): CA 59.234 59.234 60.740 -1.506 RESID 13 (V): CB 32.299 32.299 32.891 -0.592 RESID 13 (V): H 8.021 8.021 7.893 0.128 RESID 14 (P): HA 4.427 4.427 4.589 -0.162 RESID 14 (P): CA 62.900 62.900 62.510 0.390 RESID 14 (P): CB 31.790 31.790 32.393 -0.603 RESID 15 (D): N 120.556 120.556 120.612 -0.056 RESID 15 (D): HA 4.452 4.452 4.204 0.248 RESID 15 (D): CA 54.421 54.421 56.568 -2.147 RESID 15 (D): CB 40.558 40.558 40.964 -0.406 RESID 15 (D): H 8.471 8.471 8.700 -0.229 RESID 16 (N): N 116.991 116.991 116.290 0.701 RESID 16 (N): HA 4.604 4.604 4.654 -0.050 RESID 16 (N): CA 52.282 52.282 52.475 -0.193 RESID 16 (N): CB 37.731 37.731 40.066 -2.334 RESID 16 (N): H 8.111 8.111 8.037 0.074 RESID 17 (H): N 119.335 119.335 121.225 -1.890 RESID 17 (H): HA 4.412 4.412 4.625 -0.213 RESID 17 (H): CA 56.436 56.436 55.834 0.602 RESID 17 (H): CB 30.009 30.009 31.015 -1.006 RESID 17 (H): H 8.014 8.014 7.716 0.298 RESID 18 (R): N 122.269 122.269 119.958 2.311 RESID 18 (R): HA 3.983 3.983 3.768 0.215 RESID 18 (R): CA 57.419 57.419 58.960 -1.541 RESID 18 (R): CB 29.781 29.781 29.388 0.393 RESID 18 (R): H 8.209 8.209 8.807 -0.598 RESID 19 (N): N 114.495 114.495 112.346 2.149 RESID 19 (N): HA 4.715 4.715 4.028 0.687 RESID 19 (N): CA 52.723 52.723 54.166 -1.443 RESID 19 (N): CB 38.034 38.034 38.154 -0.120 RESID 19 (N): H 8.565 8.565 6.979 1.586 RESID 20 (K): N 117.932 117.932 121.519 -3.587 RESID 20 (K): HA 5.257 5.257 4.148 1.109 RESID 20 (K): CA 54.736 54.736 55.119 -0.383 RESID 20 (K): CB 35.015 35.015 31.655 3.360 RESID 20 (K): H 7.040 7.040 7.111 -0.071 RESID 21 (F): N 120.620 120.620 127.816 -7.196 RESID 21 (F): HA 4.509 4.509 4.562 -0.053 RESID 21 (F): CA 55.921 55.921 54.590 1.331 RESID 21 (F): CB 42.198 42.198 41.724 0.475 RESID 21 (F): H 9.389 9.389 8.158 1.232 RESID 22 (K): N 125.637 125.637 127.087 -1.450 RESID 22 (K): HA 4.737 4.737 4.480 0.257 RESID 22 (K): CA 56.972 56.972 55.815 1.157 RESID 22 (K): CB 31.306 31.306 31.238 0.068 RESID 22 (K): H 9.258 9.258 8.970 0.288 RESID 23 (V): N 118.282 118.282 118.227 0.055 RESID 23 (V): HA 5.627 5.627 4.464 1.163 RESID 23 (V): CA 58.385 58.385 59.301 -0.916 RESID 23 (V): CB 36.516 36.516 33.984 2.532 RESID 23 (V): H 8.672 8.672 7.835 0.837 RESID 24 (I): N 120.397 120.397 119.553 0.844 RESID 24 (I): HA 4.813 4.813 4.507 0.306 RESID 24 (I): CA 60.161 60.161 59.906 0.255 RESID 24 (I): CB 42.068 42.068 40.072 1.996 RESID 24 (I): H 8.824 8.824 8.350 0.474 RESID 25 (N): N 127.655 127.655 127.444 0.211 RESID 25 (N): HA 4.501 4.501 4.761 -0.260 RESID 25 (N): CA 54.201 54.201 53.771 0.430 RESID 25 (N): CB 39.520 39.520 38.672 0.848 RESID 25 (N): H 9.232 9.232 8.526 0.706 RESID 26 (V): N 116.322 116.322 119.419 -3.097 RESID 26 (V): HA 5.542 5.542 5.275 0.267 RESID 26 (V): CA 57.772 57.772 59.655 -1.883 RESID 26 (V): CB 35.270 35.270 34.745 0.525 RESID 26 (V): H 7.680 7.680 7.518 0.162 RESID 27 (D): N 117.000 117.000 126.012 -9.012 RESID 27 (D): HA 4.093 4.093 4.915 -0.822 RESID 27 (D): CA 50.962 50.962 53.887 -2.925 RESID 27 (D): H 7.500 7.500 8.034 -0.534 RESID 28 (D): N 112.540 112.540 123.456 -10.916 RESID 28 (D): HA 4.171 4.171 4.252 -0.081 RESID 28 (D): CA 56.298 56.298 56.108 0.190 RESID 28 (D): CB 40.084 40.084 40.991 -0.907 RESID 28 (D): H 7.922 7.922 8.922 -1.000 RESID 29 (D): N 115.319 115.319 117.229 -1.910 RESID 29 (D): HA 4.745 4.745 4.738 0.007 RESID 29 (D): CA 53.451 53.451 54.017 -0.566 RESID 29 (D): CB 42.004 42.004 41.027 0.977 RESID 29 (D): H 7.809 7.809 8.155 -0.346 RESID 30 (G): N 108.887 108.887 108.454 0.433 RESID 30 (G): CA 44.489 44.489 45.482 -0.993 RESID 30 (G): H 8.196 8.196 8.456 -0.260 RESID 31 (N): N 119.906 119.906 118.285 1.621 RESID 31 (N): HA 4.483 4.483 4.794 -0.311 RESID 31 (N): CA 53.201 53.201 52.387 0.814 RESID 31 (N): CB 37.611 37.611 40.177 -2.566 RESID 31 (N): H 8.643 8.643 7.881 0.762 RESID 32 (E): N 119.114 119.114 125.683 -6.569 RESID 32 (E): HA 3.899 3.899 4.273 -0.374 RESID 32 (E): CA 57.461 57.461 57.485 -0.024 RESID 32 (E): H 8.525 8.525 8.972 -0.447 RESID 33 (L): N 126.117 126.117 122.666 3.451 RESID 33 (L): HA 4.609 4.609 4.362 0.247 RESID 33 (L): CA 52.925 52.925 54.927 -2.002 RESID 33 (L): CB 40.756 40.756 42.632 -1.876 RESID 33 (L): H 8.817 8.817 8.337 0.480 RESID 34 (G): N 108.970 108.970 106.040 2.930 RESID 34 (G): CA 44.989 44.989 45.175 -0.186 RESID 34 (G): H 8.228 8.228 7.803 0.425 RESID 35 (S): N 118.388 118.388 116.871 1.517 RESID 35 (S): HA 5.465 5.465 4.444 1.021 RESID 35 (S): CA 57.205 57.205 59.173 -1.968 RESID 35 (S): CB 65.393 65.393 63.443 1.950 RESID 35 (S): H 8.776 8.776 8.225 0.551 RESID 36 (G): N 109.081 109.081 110.146 -1.065 RESID 36 (G): CA 45.485 45.485 43.990 1.495 RESID 36 (G): H 9.013 9.013 8.226 0.787 RESID 37 (I): N 121.560 121.560 119.196 2.364 RESID 37 (I): HA 5.104 5.104 4.736 0.368 RESID 37 (I): CA 58.122 58.122 59.186 -1.064 RESID 37 (I): CB 40.465 40.465 41.996 -1.531 RESID 37 (I): H 8.779 8.779 8.416 0.363 RESID 38 (M): N 128.553 128.553 122.462 6.091 RESID 38 (M): HA 5.735 5.735 4.822 0.913 RESID 38 (M): CA 53.008 53.008 53.686 -0.678 RESID 38 (M): CB 36.446 36.446 34.694 1.752 RESID 38 (M): H 9.827 9.827 9.359 0.468 RESID 39 (E): N 129.378 129.378 128.026 1.352 RESID 39 (E): HA 5.500 5.500 4.491 1.009 RESID 39 (E): CA 53.455 53.455 55.700 -2.245 RESID 39 (E): CB 34.536 34.536 29.750 4.787 RESID 39 (E): H 10.160 10.160 9.085 1.075 RESID 40 (L): N 127.174 127.174 130.727 -3.553 RESID 40 (L): HA 5.078 5.078 4.418 0.660 RESID 40 (L): CA 54.440 54.440 54.511 -0.071 RESID 40 (L): CB 42.013 42.013 41.290 0.723 RESID 40 (L): H 8.334 8.334 8.590 -0.256 RESID 41 (T): N 115.971 115.971 116.607 -0.636 RESID 41 (T): HA 5.012 5.012 4.503 0.509 RESID 41 (T): CA 59.113 59.113 59.488 -0.375 RESID 41 (T): CB 69.295 69.295 70.758 -1.463 RESID 41 (T): H 8.682 8.682 7.905 0.777 RESID 42 (D): N 117.467 117.467 117.450 0.017 RESID 42 (D): HA 4.615 4.615 4.232 0.383 RESID 42 (D): CA 56.692 56.692 57.118 -0.426 RESID 42 (D): CB 39.791 39.791 40.761 -0.970 RESID 42 (D): H 8.794 8.794 8.597 0.197 RESID 43 (T): N 104.010 104.010 105.435 -1.425 RESID 43 (T): HA 4.412 4.412 3.493 0.919 RESID 43 (T): CA 61.601 61.601 61.500 0.101 RESID 43 (T): CB 71.362 71.362 70.639 0.723 RESID 43 (T): H 7.763 7.763 7.335 0.428 RESID 44 (E): N 118.980 118.980 121.858 -2.878 RESID 44 (E): HA 4.170 4.170 4.983 -0.813 RESID 44 (E): CA 53.940 53.940 54.899 -0.959 RESID 44 (E): CB 33.487 33.487 33.196 0.291 RESID 44 (E): H 7.263 7.263 7.678 -0.415 RESID 45 (L): N 122.138 122.138 128.252 -6.114 RESID 45 (L): HA 4.972 4.972 4.837 0.135 RESID 45 (L): CA 53.721 53.721 54.646 -0.925 RESID 45 (L): CB 44.238 44.238 42.548 1.690 RESID 45 (L): H 8.314 8.314 9.307 -0.993 RESID 46 (I): N 124.244 124.244 126.601 -2.357 RESID 46 (I): HA 4.724 4.724 4.530 0.194 RESID 46 (I): CA 60.310 60.310 58.718 1.592 RESID 46 (I): CB 40.490 40.490 36.224 4.266 RESID 46 (I): H 9.154 9.154 9.061 0.093 RESID 47 (L): N 127.510 127.510 131.361 -3.851 RESID 47 (L): HA 5.266 5.266 4.951 0.315 RESID 47 (L): CA 52.706 52.706 54.180 -1.474 RESID 47 (L): CB 45.736 45.736 43.001 2.735 RESID 47 (L): H 9.378 9.378 8.488 0.890 RESID 48 (Y): N 128.014 128.014 127.098 0.916 RESID 48 (Y): HA 5.034 5.034 4.736 0.298 RESID 48 (Y): CA 56.437 56.437 56.343 0.094 RESID 48 (Y): CB 38.791 38.791 37.233 1.558 RESID 48 (Y): H 9.724 9.724 8.871 0.853 RESID 49 (T): N 115.097 115.097 117.337 -2.240 RESID 49 (T): HA 4.813 4.813 4.571 0.242 RESID 49 (T): CA 60.349 60.349 60.891 -0.542 RESID 49 (T): CB 70.967 70.967 70.291 0.676 RESID 49 (T): H 8.659 8.659 7.831 0.828 RESID 50 (R): N 120.411 120.411 120.055 0.356 RESID 50 (R): HA 4.199 4.199 4.333 -0.134 RESID 50 (R): CA 57.447 57.447 58.298 -0.851 RESID 50 (R): CB 29.774 29.774 30.240 -0.466 RESID 50 (R): H 8.649 8.649 8.682 -0.033 RESID 51 (K): N 117.579 117.579 118.192 -0.613 RESID 51 (K): HA 4.163 4.163 4.483 -0.320 RESID 51 (K): CA 56.678 56.678 56.856 -0.178 RESID 51 (K): CB 31.357 31.357 32.349 -0.992 RESID 51 (K): H 8.406 8.406 8.109 0.297 RESID 52 (R): N 116.662 116.662 120.738 -4.076 RESID 52 (R): HA 4.442 4.442 4.302 0.140 RESID 52 (R): CA 55.305 55.305 56.322 -1.017 RESID 52 (R): CB 30.750 30.750 29.750 1.000 RESID 52 (R): H 7.973 7.973 8.089 -0.116 RESID 53 (D): N 119.760 119.760 116.041 3.719 RESID 53 (D): HA 4.760 4.760 4.369 0.391 RESID 53 (D): CA 53.891 53.891 54.941 -1.050 RESID 53 (D): CB 41.007 41.007 41.098 -0.091 RESID 53 (D): H 8.066 8.066 7.877 0.189 RESID 54 (S): N 116.756 116.756 116.727 0.029 RESID 54 (S): HA 4.891 4.891 4.294 0.597 RESID 54 (S): CA 57.072 57.072 59.351 -2.279 RESID 54 (S): CB 64.473 64.473 61.557 2.916 RESID 54 (S): H 8.477 8.477 8.325 0.152 RESID 55 (V): N 122.716 122.716 124.456 -1.740 RESID 55 (V): HA 3.948 3.948 3.876 0.072 RESID 55 (V): CA 60.456 60.456 63.150 -2.694 RESID 55 (V): CB 33.538 33.538 32.827 0.711 RESID 55 (V): H 8.334 8.334 8.997 -0.663 RESID 56 (K): N 121.568 121.568 120.672 0.896 RESID 56 (K): HA 5.271 5.271 4.916 0.355 RESID 56 (K): CA 53.691 53.691 54.601 -0.910 RESID 56 (K): CB 35.803 35.803 34.920 0.883 RESID 56 (K): H 7.501 7.501 7.880 -0.379 RESID 57 (W): N 123.638 123.638 123.993 -0.355 RESID 57 (W): HA 4.665 4.665 4.812 -0.147 RESID 57 (W): CA 57.762 57.762 56.275 1.487 RESID 57 (W): CB 31.550 31.550 30.546 1.004 RESID 57 (W): H 9.453 9.453 8.871 0.582 RESID 58 (H): N 125.312 125.312 126.125 -0.813 RESID 58 (H): HA 4.539 4.539 5.173 -0.634 RESID 58 (H): CA 57.184 57.184 57.227 -0.043 RESID 58 (H): CB 30.325 30.325 31.431 -1.107 RESID 58 (H): H 9.024 9.024 8.853 0.171 RESID 59 (Y): N 126.691 126.691 125.600 1.091 RESID 59 (Y): HA 4.352 4.352 4.254 0.098 RESID 59 (Y): CA 59.699 59.699 59.671 0.028 RESID 59 (Y): CB 36.527 36.527 38.193 -1.666 RESID 59 (Y): H 8.079 8.079 8.788 -0.709 RESID 60 (L): N 114.859 114.859 119.542 -4.683 RESID 60 (L): HA 4.237 4.237 4.366 -0.129 RESID 60 (L): CA 56.099 56.099 55.816 0.283 RESID 60 (L): CB 40.554 40.554 40.685 -0.131 RESID 60 (L): H 9.307 9.307 8.102 1.205 RESID 61 (C): N 114.415 114.415 117.335 -2.920 RESID 61 (C): HA 5.246 5.246 4.600 0.646 RESID 61 (C): CA 57.433 57.433 58.444 -1.011 RESID 61 (C): CB 28.066 28.066 29.892 -1.826 RESID 61 (C): H 8.421 8.421 7.762 0.659 RESID 62 (L): N 122.413 122.413 123.513 -1.100 RESID 62 (L): HA 4.747 4.747 4.279 0.468 RESID 62 (L): CA 54.438 54.438 55.691 -1.253 RESID 62 (L): CB 41.039 41.039 40.200 0.839 RESID 62 (L): H 7.702 7.702 7.350 0.352 RESID 63 (R): N 122.839 122.839 123.431 -0.592 RESID 63 (R): H 9.301 9.301 8.937 0.364 RESID 64 (R): N 111.512 111.512 113.906 -2.394 RESID 64 (R): HA 5.486 5.486 4.703 0.783 RESID 64 (R): CA 53.645 53.645 54.786 -1.141 RESID 64 (R): CB 35.005 35.005 33.165 1.840 RESID 64 (R): H 7.457 7.457 7.610 -0.153 RESID 65 (Y): N 115.127 115.127 114.544 0.583 RESID 65 (Y): HA 5.540 5.540 5.090 0.450 RESID 65 (Y): CA 56.189 56.189 57.142 -0.953 RESID 65 (Y): CB 39.514 39.514 40.173 -0.659 RESID 65 (Y): H 8.340 8.340 8.434 -0.094 RESID 66 (G): N 104.938 104.938 108.662 -3.724 RESID 66 (G): CA 45.900 45.900 43.529 2.371 RESID 66 (G): H 8.950 8.950 8.681 0.269 RESID 67 (Y): N 117.143 117.143 120.061 -2.918 RESID 67 (Y): HA 5.562 5.562 5.539 0.023 RESID 67 (Y): CA 55.485 55.485 56.988 -1.503 RESID 67 (Y): CB 43.347 43.347 41.188 2.159 RESID 67 (Y): H 8.022 8.022 7.976 0.046 RESID 68 (D): N 119.290 119.290 129.001 -9.711 RESID 68 (D): HA 3.830 3.830 4.155 -0.325 RESID 68 (D): CA 55.442 55.442 53.544 1.898 RESID 68 (D): CB 46.016 46.016 42.329 3.687 RESID 68 (D): H 8.656 8.656 9.057 -0.401 RESID 69 (S): N 119.561 119.561 122.133 -2.572 RESID 69 (S): HA 4.040 4.040 4.177 -0.137 RESID 69 (S): CB 59.170 59.170 62.507 -3.337 RESID 69 (S): H 8.957 8.957 8.676 0.281 RESID 70 (N): N 119.438 119.438 111.583 7.855 RESID 70 (N): HA 5.132 5.132 4.509 0.623 RESID 70 (N): CA 51.988 51.988 54.769 -2.781 RESID 70 (N): CB 37.278 37.278 37.013 0.265 RESID 70 (N): H 8.502 8.502 8.890 -0.388 RESID 71 (L): N 120.481 120.481 119.973 0.508 RESID 71 (L): HA 5.565 5.565 4.797 0.768 RESID 71 (L): CA 53.451 53.451 53.989 -0.538 RESID 71 (L): CB 45.736 45.736 43.408 2.328 RESID 71 (L): H 8.807 8.807 7.645 1.162 RESID 72 (F): N 120.815 120.815 127.461 -6.646 RESID 72 (F): HA 5.527 5.527 5.445 0.082 RESID 72 (F): CA 55.184 55.184 55.471 -0.287 RESID 72 (F): CB 43.863 43.863 42.660 1.203 RESID 72 (F): H 9.439 9.439 9.742 -0.303 RESID 73 (S): N 120.270 120.270 118.809 1.461 RESID 73 (S): HA 5.387 5.387 4.687 0.700 RESID 73 (S): CA 54.994 54.994 55.122 -0.128 RESID 73 (S): CB 66.409 66.409 65.873 0.536 RESID 73 (S): H 8.597 8.597 8.244 0.353 RESID 74 (F): N 117.157 117.157 116.408 0.749 RESID 74 (F): HA 5.261 5.261 5.260 0.001 RESID 74 (F): CA 55.699 55.699 55.845 -0.146 RESID 74 (F): CB 41.903 41.903 41.500 0.403 RESID 74 (F): H 8.050 8.050 8.663 -0.613 RESID 75 (E): HA 5.736 5.736 4.992 0.744 RESID 75 (E): CA 51.709 51.709 54.447 -2.738 RESID 75 (E): CB 31.820 31.820 31.224 0.596 RESID 76 (S): N 123.656 123.656 123.352 0.304 RESID 76 (S): HA 5.243 5.243 5.210 0.033 RESID 76 (S): CA 56.906 56.906 57.713 -0.807 RESID 76 (S): CB 67.886 67.886 64.365 3.521 RESID 76 (S): H 9.930 9.930 9.214 0.716 RESID 77 (G): N 105.906 105.906 111.849 -5.943 RESID 77 (G): CA 45.000 45.000 44.756 0.244 RESID 77 (G): H 8.939 8.939 9.022 -0.083 RESID 78 (R): N 114.676 114.676 119.236 -4.560 RESID 78 (R): HA 4.017 4.017 4.698 -0.681 RESID 78 (R): H 9.680 9.680 7.582 2.098 RESID 79 (R): N 121.801 121.801 120.135 1.666 RESID 79 (R): HA 4.573 4.573 4.398 0.175 RESID 79 (R): CA 54.928 54.928 56.069 -1.141 RESID 79 (R): CB 27.070 27.070 30.203 -3.133 RESID 79 (R): H 9.389 9.389 8.583 0.806 RESID 80 (C): N 113.901 113.901 117.872 -3.971 RESID 80 (C): HA 4.888 4.888 4.522 0.366 RESID 80 (C): CA 55.965 55.965 57.504 -1.539 RESID 80 (C): CB 29.598 29.598 30.092 -0.494 RESID 80 (C): H 7.994 7.994 8.244 -0.250 RESID 81 (Q): N 122.839 122.839 120.459 2.380 RESID 81 (Q): HA 4.096 4.096 4.074 0.022 RESID 81 (Q): CA 58.939 58.939 58.660 0.279 RESID 81 (Q): CB 28.340 28.340 29.130 -0.790 RESID 81 (Q): H 8.950 8.950 8.662 0.288 RESID 82 (T): N 107.297 107.297 107.441 -0.144 RESID 82 (T): HA 4.207 4.207 4.485 -0.278 RESID 82 (T): CA 63.147 63.147 60.849 2.298 RESID 82 (T): CB 70.591 70.591 68.990 1.601 RESID 82 (T): H 8.345 8.345 8.004 0.341 RESID 83 (G): N 112.681 112.681 109.532 3.149 RESID 83 (G): CA 43.994 43.994 46.578 -2.584 RESID 83 (G): H 7.820 7.820 8.086 -0.266 RESID 84 (Q): N 119.972 119.972 117.007 2.965 RESID 84 (Q): H 8.622 8.622 8.428 0.194 RESID 85 (G): N 111.040 111.040 105.816 5.224 RESID 85 (G): H 8.056 8.056 8.159 -0.103 RESID 86 (I): N 121.645 121.645 125.235 -3.590 RESID 86 (I): HA 4.286 4.286 4.225 0.061 RESID 86 (I): CA 60.162 60.162 62.087 -1.925 RESID 86 (I): CB 38.542 38.542 36.683 1.859 RESID 86 (I): H 8.021 8.021 8.180 -0.159 RESID 87 (F): N 123.890 123.890 129.956 -6.066 RESID 87 (F): HA 4.626 4.626 4.527 0.099 RESID 87 (F): CA 54.944 54.944 54.804 0.140 RESID 87 (F): CB 42.003 42.003 42.496 -0.493 RESID 87 (F): H 8.476 8.476 9.168 -0.692 RESID 88 (A): N 124.824 124.824 128.305 -3.481 RESID 88 (A): HA 5.281 5.281 4.234 1.047 RESID 88 (A): CA 50.204 50.204 49.788 0.416 RESID 88 (A): CB 22.335 22.335 21.732 0.603 RESID 88 (A): H 9.149 9.149 8.168 0.981 RESID 89 (F): N 118.047 118.047 119.701 -1.654 RESID 89 (F): HA 5.445 5.445 4.978 0.467 RESID 89 (F): CA 55.705 55.705 55.715 -0.010 RESID 89 (F): CB 43.496 43.496 42.855 0.641 RESID 89 (F): H 9.423 9.423 9.051 0.372 RESID 90 (K): N 122.937 122.937 124.946 -2.009 RESID 90 (K): HA 5.505 5.505 4.544 0.961 RESID 90 (K): CA 54.828 54.828 56.205 -1.377 RESID 90 (K): CB 34.013 34.013 31.641 2.372 RESID 90 (K): H 9.943 9.943 9.125 0.818 RESID 91 (C): N 126.115 126.115 123.675 2.440 RESID 91 (C): HA 4.753 4.753 4.607 0.146 RESID 91 (C): CA 58.175 58.175 57.144 1.031 RESID 91 (C): CB 28.809 28.809 29.445 -0.636 RESID 91 (C): H 9.689 9.689 8.455 1.234 RESID 92 (A): HA 4.431 4.431 4.333 0.098 RESID 92 (A): CA 54.710 54.710 53.905 0.805 RESID 92 (A): CB 17.863 17.863 18.367 -0.504 RESID 93 (R): N 117.248 117.248 118.203 -0.955 RESID 93 (R): HA 5.012 5.012 4.231 0.781 RESID 93 (R): CA 53.957 53.957 52.958 0.999 RESID 93 (R): CB 30.803 30.803 27.694 3.109 RESID 93 (R): H 7.964 7.964 7.439 0.525 RESID 94 (A): N 122.369 122.369 124.321 -1.952 RESID 94 (A): HA 3.523 3.523 3.950 -0.427 RESID 94 (A): CA 55.971 55.971 56.522 -0.551 RESID 94 (A): CB 18.096 18.096 18.743 -0.647 RESID 94 (A): H 7.310 7.310 8.302 -0.992 RESID 95 (E): N 116.205 116.205 117.940 -1.735 RESID 95 (E): HA 2.480 2.480 2.712 -0.232 RESID 95 (E): CA 58.696 58.696 59.079 -0.383 RESID 95 (E): CB 29.061 29.061 27.669 1.392 RESID 95 (E): H 8.376 8.376 8.466 -0.090 RESID 96 (E): N 119.188 119.188 120.474 -1.286 RESID 96 (E): HA 3.967 3.967 4.012 -0.045 RESID 96 (E): CA 58.900 58.900 58.445 0.455 RESID 96 (E): CB 30.030 30.030 29.065 0.965 RESID 96 (E): H 7.418 7.418 7.869 -0.451 RESID 97 (L): N 123.654 123.654 120.596 3.058 RESID 97 (L): HA 3.014 3.014 4.121 -1.107 RESID 97 (L): CA 58.719 58.719 58.411 0.308 RESID 97 (L): CB 41.013 41.013 41.858 -0.844 RESID 97 (L): H 7.847 7.847 8.554 -0.707 RESID 98 (F): N 118.746 118.746 119.702 -0.956 RESID 98 (F): HA 3.793 3.793 4.306 -0.513 RESID 98 (F): CA 61.696 61.696 61.572 0.124 RESID 98 (F): H 8.076 8.076 9.158 -1.082 RESID 99 (N): N 117.017 117.017 118.951 -1.934 RESID 99 (N): HA 4.220 4.220 4.221 -0.001 RESID 99 (N): CA 55.466 55.466 55.737 -0.272 RESID 99 (N): CB 37.281 37.281 38.183 -0.902 RESID 99 (N): H 8.622 8.622 8.400 0.222 RESID 100 (M): N 121.914 121.914 120.486 1.428 RESID 100 (M): HA 4.061 4.061 4.221 -0.160 RESID 100 (M): CA 58.699 58.699 58.997 -0.298 RESID 100 (M): CB 32.048 32.048 32.584 -0.536 RESID 100 (M): H 8.316 8.316 8.560 -0.244 RESID 101 (L): N 121.094 121.094 120.691 0.403 RESID 101 (L): HA 3.580 3.580 4.106 -0.526 RESID 101 (L): CA 57.426 57.426 58.059 -0.634 RESID 101 (L): CB 41.100 41.100 41.396 -0.296 RESID 101 (L): H 8.047 8.047 8.872 -0.825 RESID 102 (Q): N 116.417 116.417 117.515 -1.098 RESID 102 (Q): HA 3.914 3.914 4.049 -0.135 RESID 102 (Q): CA 58.446 58.446 59.172 -0.726 RESID 102 (Q): CB 28.687 28.687 28.340 0.346 RESID 102 (Q): H 8.195 8.195 8.515 -0.320 RESID 103 (E): N 119.096 119.096 120.534 -1.438 RESID 103 (E): HA 3.908 3.908 4.240 -0.332 RESID 103 (E): CA 58.917 58.917 58.864 0.054 RESID 103 (E): CB 29.061 29.061 29.349 -0.288 RESID 103 (E): H 7.635 7.635 8.604 -0.969 RESID 104 (I): N 120.803 120.803 121.545 -0.742 RESID 104 (I): HA 3.601 3.601 3.716 -0.115 RESID 104 (I): CA 64.710 64.710 63.999 0.711 RESID 104 (I): CB 38.050 38.050 37.223 0.827 RESID 104 (I): H 7.965 7.965 8.795 -0.830 RESID 105 (M): N 117.016 117.016 119.024 -2.008 RESID 105 (M): HA 4.020 4.020 4.096 -0.076 RESID 105 (M): CA 57.384 57.384 60.056 -2.672 RESID 105 (M): H 8.145 8.145 8.583 -0.438 RESID 106 (Q): N 116.150 116.150 118.075 -1.925 RESID 106 (Q): HA 4.203 4.203 4.074 0.129 RESID 106 (Q): CA 56.641 56.641 58.579 -1.938 RESID 106 (Q): CB 28.113 28.113 28.674 -0.561 RESID 106 (Q): H 7.930 7.930 8.500 -0.570 RESID 107 (N): N 117.360 117.360 114.028 3.332 RESID 107 (N): HA 4.720 4.720 4.763 -0.043 RESID 107 (N): CA 53.497 53.497 54.385 -0.887 RESID 107 (N): CB 38.559 38.559 39.581 -1.022 RESID 107 (N): H 7.872 7.872 8.350 -0.478 RESID 108 (N): N 118.611 118.611 117.666 0.945 RESID 108 (N): HA 4.760 4.760 4.827 -0.067 RESID 108 (N): CA 52.700 52.700 54.050 -1.350 RESID 108 (N): CB 38.518 38.518 40.503 -1.985 RESID 108 (N): H 8.144 8.144 8.122 0.022 RESID 109 (S): N 115.704 115.704 115.660 0.044 RESID 109 (S): HA 4.519 4.519 4.043 0.476 RESID 109 (S): CA 57.700 57.700 60.588 -2.888 RESID 109 (S): CB 63.150 63.150 62.767 0.383 RESID 109 (S): H 8.215 8.215 8.103 0.112 RESID 110 (I): N 121.954 121.954 119.222 2.732 RESID 110 (I): HA 4.212 4.212 3.827 0.385 RESID 110 (I): CA 60.886 60.886 62.448 -1.562 RESID 110 (I): CB 38.235 38.235 37.789 0.446 RESID 110 (I): H 8.061 8.061 7.847 0.214 RESID 111 (N): N 122.386 122.386 124.293 -1.907 RESID 111 (N): HA 4.782 4.782 4.887 -0.105 RESID 111 (N): CA 52.734 52.734 52.612 0.122 RESID 111 (N): CB 38.800 38.800 39.723 -0.923 RESID 111 (N): H 8.376 8.376 8.165 0.211 RESID 112 (V): N 120.830 120.830 125.961 -5.131 RESID 112 (V): HA 4.185 4.185 4.175 0.010 RESID 112 (V): CA 61.660 61.660 62.615 -0.955 RESID 112 (V): CB 32.330 32.330 31.641 0.689 RESID 112 (V): H 8.067 8.067 8.517 -0.450 RESID 113 (V): N 124.249 124.249 119.899 4.350 RESID 113 (V): HA 4.115 4.115 3.716 0.400 RESID 113 (V): CA 61.450 61.450 63.296 -1.846 RESID 113 (V): CB 32.345 32.345 32.559 -0.214 RESID 113 (V): H 8.167 8.167 7.420 0.747 RESID 114 (E): N 125.288 125.288 118.926 6.362 RESID 114 (E): HA 4.309 4.309 4.064 0.245 RESID 114 (E): CA 55.690 55.690 57.093 -1.403 RESID 114 (E): CB 30.050 30.050 29.128 0.922 RESID 114 (E): H 8.405 8.405 8.378 0.027 RESID 115 (E): N 123.990 123.990 123.273 0.717 RESID 115 (E): HA 4.563 4.563 4.323 0.240 RESID 115 (E): CA 53.725 53.725 55.484 -1.759 RESID 115 (E): CB 29.435 29.435 29.794 -0.359 RESID 115 (E): H 8.392 8.392 8.437 -0.045 RESID 116 (P): HA 4.430 4.430 4.352 0.078 RESID 116 (P): CA 62.670 62.670 62.619 0.051 RESID 116 (P): CB 31.655 31.655 30.599 1.056 RESID 117 (V): N 121.339 121.339 116.569 4.770 RESID 117 (V): HA 4.076 4.076 3.773 0.303 RESID 117 (V): CA 61.990 61.990 62.543 -0.553 RESID 117 (V): CB 31.820 31.820 32.040 -0.220 RESID 117 (V): H 8.266 8.266 7.944 0.322 RESID 118 (V): N 124.762 124.762 124.574 0.188 RESID 118 (V): HA 4.116 4.116 4.094 0.022 RESID 118 (V): H 8.202 8.202 8.309 -0.107 RESID 119 (E): N 125.304 125.304 128.428 -3.124 RESID 119 (E): H 8.479 8.479 9.174 -0.695 RESID 120 (R): HA 4.395 4.395 4.061 0.334 RESID 120 (R): CA 55.350 55.350 56.581 -1.231 RESID 120 (R): CB 30.565 30.565 28.452 2.113 RESID 121 (N): N 120.465 120.465 119.027 1.438 RESID 121 (N): HA 4.754 4.754 4.742 0.012 RESID 121 (N): H 8.536 8.536 8.620 -0.084 N HA C CA CB H RESID 10 (M): -0.233 0.176 ----- -2.115 -0.693 -0.116 RESID 11 (D): 8.082 -0.016 ----- 0.234 -0.814 0.188 RESID 12 (T): -0.808 -0.028 ----- -0.677 1.932 0.027 RESID 13 (V): -0.750 0.260 ----- -1.506 -0.592 0.128 RESID 14 (P): ----- -0.162 ----- 0.390 -0.603 ----- RESID 15 (D): -0.056 0.248 ----- -2.147 -0.406 -0.229 RESID 16 (N): 0.701 -0.050 ----- -0.193 -2.334 0.074 RESID 17 (H): -1.890 -0.213 ----- 0.602 -1.006 0.298 RESID 18 (R): 2.311 0.215 ----- -1.541 0.393 -0.598 RESID 19 (N): 2.149 0.687 ----- -1.443 -0.120 1.586 RESID 20 (K): -3.587 1.109 ----- -0.383 3.360 -0.071 RESID 21 (F): -7.196 -0.053 ----- 1.331 0.475 1.232 RESID 22 (K): -1.450 0.257 ----- 1.157 0.068 0.288 RESID 23 (V): 0.055 1.163 ----- -0.916 2.532 0.837 RESID 24 (I): 0.844 0.306 ----- 0.255 1.996 0.474 RESID 25 (N): 0.211 -0.260 ----- 0.430 0.848 0.706 RESID 26 (V): -3.097 0.267 ----- -1.883 0.525 0.162 RESID 27 (D): -9.012 -0.822 ----- -2.925 ----- -0.534 RESID 28 (D): -10.916 -0.081 ----- 0.190 -0.907 -1.000 RESID 29 (D): -1.910 0.007 ----- -0.566 0.977 -0.346 RESID 30 (G): 0.433 ----- ----- -0.993 ----- -0.260 RESID 31 (N): 1.621 -0.311 ----- 0.814 -2.566 0.762 RESID 32 (E): -6.569 -0.374 ----- -0.024 ----- -0.447 RESID 33 (L): 3.451 0.247 ----- -2.002 -1.876 0.480 RESID 34 (G): 2.930 ----- ----- -0.186 ----- 0.425 RESID 35 (S): 1.517 1.021 ----- -1.968 1.950 0.551 RESID 36 (G): -1.065 ----- ----- 1.495 ----- 0.787 RESID 37 (I): 2.364 0.368 ----- -1.064 -1.531 0.363 RESID 38 (M): 6.091 0.913 ----- -0.678 1.752 0.468 RESID 39 (E): 1.352 1.009 ----- -2.245 4.787 1.075 RESID 40 (L): -3.553 0.660 ----- -0.071 0.723 -0.256 RESID 41 (T): -0.636 0.509 ----- -0.375 -1.463 0.777 RESID 42 (D): 0.017 0.383 ----- -0.426 -0.970 0.197 RESID 43 (T): -1.425 0.919 ----- 0.101 0.723 0.428 RESID 44 (E): -2.878 -0.813 ----- -0.959 0.291 -0.415 RESID 45 (L): -6.114 0.135 ----- -0.925 1.690 -0.993 RESID 46 (I): -2.357 0.194 ----- 1.592 4.266 0.093 RESID 47 (L): -3.851 0.315 ----- -1.474 2.735 0.890 RESID 48 (Y): 0.916 0.298 ----- 0.094 1.558 0.853 RESID 49 (T): -2.240 0.242 ----- -0.542 0.676 0.828 RESID 50 (R): 0.356 -0.134 ----- -0.851 -0.466 -0.033 RESID 51 (K): -0.613 -0.320 ----- -0.178 -0.992 0.297 RESID 52 (R): -4.076 0.140 ----- -1.017 1.000 -0.116 RESID 53 (D): 3.719 0.391 ----- -1.050 -0.091 0.189 RESID 54 (S): 0.029 0.597 ----- -2.279 2.916 0.152 RESID 55 (V): -1.740 0.072 ----- -2.694 0.711 -0.663 RESID 56 (K): 0.896 0.355 ----- -0.910 0.883 -0.379 RESID 57 (W): -0.355 -0.147 ----- 1.487 1.004 0.582 RESID 58 (H): -0.813 -0.634 ----- -0.043 -1.107 0.171 RESID 59 (Y): 1.091 0.098 ----- 0.028 -1.666 -0.709 RESID 60 (L): -4.683 -0.129 ----- 0.283 -0.131 1.205 RESID 61 (C): -2.920 0.646 ----- -1.011 -1.826 0.659 RESID 62 (L): -1.100 0.468 ----- -1.253 0.839 0.352 RESID 63 (R): -0.592 ----- ----- ----- ----- 0.364 RESID 64 (R): -2.394 0.783 ----- -1.141 1.840 -0.153 RESID 65 (Y): 0.583 0.450 ----- -0.953 -0.659 -0.094 RESID 66 (G): -3.724 ----- ----- 2.371 ----- 0.269 RESID 67 (Y): -2.918 0.023 ----- -1.503 2.159 0.046 RESID 68 (D): -9.711 -0.325 ----- 1.898 3.687 -0.401 RESID 69 (S): -2.572 -0.137 ----- ----- -3.337 0.281 RESID 70 (N): 7.855 0.623 ----- -2.781 0.265 -0.388 RESID 71 (L): 0.508 0.768 ----- -0.538 2.328 1.162 RESID 72 (F): -6.646 0.082 ----- -0.287 1.203 -0.303 RESID 73 (S): 1.461 0.700 ----- -0.128 0.536 0.353 RESID 74 (F): 0.749 0.001 ----- -0.146 0.403 -0.613 RESID 75 (E): ----- 0.744 ----- -2.738 0.596 ----- RESID 76 (S): 0.304 0.033 ----- -0.807 3.521 0.716 RESID 77 (G): -5.943 ----- ----- 0.244 ----- -0.083 RESID 78 (R): -4.560 -0.681 ----- ----- ----- 2.098 RESID 79 (R): 1.666 0.175 ----- -1.141 -3.133 0.806 RESID 80 (C): -3.971 0.366 ----- -1.539 -0.494 -0.250 RESID 81 (Q): 2.380 0.022 ----- 0.279 -0.790 0.288 RESID 82 (T): -0.144 -0.278 ----- 2.298 1.601 0.341 RESID 83 (G): 3.149 ----- ----- -2.584 ----- -0.266 RESID 84 (Q): 2.965 ----- ----- ----- ----- 0.194 RESID 85 (G): 5.224 ----- ----- ----- ----- -0.103 RESID 86 (I): -3.590 0.061 ----- -1.925 1.859 -0.159 RESID 87 (F): -6.066 0.099 ----- 0.140 -0.493 -0.692 RESID 88 (A): -3.481 1.047 ----- 0.416 0.603 0.981 RESID 89 (F): -1.654 0.467 ----- -0.010 0.641 0.372 RESID 90 (K): -2.009 0.961 ----- -1.377 2.372 0.818 RESID 91 (C): 2.440 0.146 ----- 1.031 -0.636 1.234 RESID 92 (A): ----- 0.098 ----- 0.805 -0.504 ----- RESID 93 (R): -0.955 0.781 ----- 0.999 3.109 0.525 RESID 94 (A): -1.952 -0.427 ----- -0.551 -0.647 -0.992 RESID 95 (E): -1.735 -0.232 ----- -0.383 1.392 -0.090 RESID 96 (E): -1.286 -0.045 ----- 0.455 0.965 -0.451 RESID 97 (L): 3.058 -1.107 ----- 0.308 -0.844 -0.707 RESID 98 (F): -0.956 -0.513 ----- 0.124 ----- -1.082 RESID 99 (N): -1.934 -0.001 ----- -0.272 -0.902 0.222 RESID 100 (M): 1.428 -0.160 ----- -0.298 -0.536 -0.244 RESID 101 (L): 0.403 -0.526 ----- -0.634 -0.296 -0.825 RESID 102 (Q): -1.098 -0.135 ----- -0.726 0.346 -0.320 RESID 103 (E): -1.438 -0.332 ----- 0.054 -0.288 -0.969 RESID 104 (I): -0.742 -0.115 ----- 0.711 0.827 -0.830 RESID 105 (M): -2.008 -0.076 ----- -2.672 ----- -0.438 RESID 106 (Q): -1.925 0.129 ----- -1.938 -0.561 -0.570 RESID 107 (N): 3.332 -0.043 ----- -0.887 -1.022 -0.478 RESID 108 (N): 0.945 -0.067 ----- -1.350 -1.985 0.022 RESID 109 (S): 0.044 0.476 ----- -2.888 0.383 0.112 RESID 110 (I): 2.732 0.385 ----- -1.562 0.446 0.214 RESID 111 (N): -1.907 -0.105 ----- 0.122 -0.923 0.211 RESID 112 (V): -5.131 0.010 ----- -0.955 0.689 -0.450 RESID 113 (V): 4.350 0.400 ----- -1.846 -0.214 0.747 RESID 114 (E): 6.362 0.245 ----- -1.403 0.922 0.027 RESID 115 (E): 0.717 0.240 ----- -1.759 -0.359 -0.045 RESID 116 (P): ----- 0.078 ----- 0.051 1.056 ----- RESID 117 (V): 4.770 0.303 ----- -0.553 -0.220 0.322 RESID 118 (V): 0.188 0.022 ----- ----- ----- -0.107 RESID 119 (E): -3.124 ----- ----- ----- ----- -0.695 RESID 120 (R): ----- 0.334 ----- -1.231 2.113 ----- RESID 121 (N): 1.438 0.012 ----- ----- ----- -0.084 DATA CS_STAT_INFO N RMS: 3.421 ppm Count: 107 Average Difference: 0.690 +/- 3.366 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 117 Average Difference: -0.144 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 105 Average Difference: 0.574 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.591 ppm Count: 96 Average Difference: -0.385 +/- 1.552 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 107 Average Difference: -0.105 +/- 0.600 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.291 0.328 RESID 9 (H): CA 56.148 56.148 57.167 -1.019 RESID 9 (H): CB 29.609 29.609 28.535 1.074 RESID 10 (M): N 120.964 120.964 118.430 2.534 RESID 10 (M): HA 4.395 4.395 4.496 -0.101 RESID 10 (M): CA 55.153 55.153 55.975 -0.822 RESID 10 (M): CB 32.293 32.293 33.497 -1.204 RESID 10 (M): H 8.274 8.274 7.956 0.318 RESID 11 (D): N 120.989 120.989 119.250 1.739 RESID 11 (D): HA 4.746 4.746 4.673 0.073 RESID 11 (D): CA 54.200 54.200 54.839 -0.639 RESID 11 (D): CB 40.200 40.200 41.122 -0.922 RESID 11 (D): H 8.281 8.281 8.197 0.084 RESID 12 (T): N 113.244 113.244 114.128 -0.884 RESID 12 (T): HA 4.312 4.312 4.087 0.225 RESID 12 (T): CA 61.218 61.218 62.987 -1.769 RESID 12 (T): CB 69.316 69.316 68.965 0.351 RESID 12 (T): H 7.979 7.979 8.089 -0.110 RESID 13 (V): N 123.579 123.579 120.572 3.007 RESID 13 (V): HA 4.404 4.404 3.845 0.559 RESID 13 (V): CA 59.234 59.234 62.460 -3.226 RESID 13 (V): CB 32.299 32.299 32.631 -0.332 RESID 13 (V): H 8.021 8.021 7.985 0.036 RESID 14 (P): HA 4.427 4.427 4.692 -0.265 RESID 14 (P): CA 62.900 62.900 62.431 0.469 RESID 14 (P): CB 31.790 31.790 32.901 -1.111 RESID 15 (D): N 120.556 120.556 120.032 0.524 RESID 15 (D): HA 4.452 4.452 4.300 0.152 RESID 15 (D): CA 54.421 54.421 56.384 -1.963 RESID 15 (D): CB 40.558 40.558 41.123 -0.565 RESID 15 (D): H 8.471 8.471 8.728 -0.257 RESID 16 (N): N 116.991 116.991 115.783 1.208 RESID 16 (N): HA 4.604 4.604 4.610 -0.006 RESID 16 (N): CA 52.282 52.282 52.554 -0.272 RESID 16 (N): CB 37.731 37.731 39.593 -1.862 RESID 16 (N): H 8.111 8.111 7.965 0.146 RESID 17 (H): N 119.335 119.335 118.535 0.800 RESID 17 (H): HA 4.412 4.412 4.648 -0.236 RESID 17 (H): CA 56.436 56.436 55.700 0.736 RESID 17 (H): CB 30.009 30.009 30.963 -0.954 RESID 17 (H): H 8.014 8.014 7.907 0.107 RESID 18 (R): N 122.269 122.269 120.316 1.953 RESID 18 (R): HA 3.983 3.983 3.881 0.102 RESID 18 (R): CA 57.419 57.419 58.893 -1.474 RESID 18 (R): CB 29.781 29.781 29.711 0.070 RESID 18 (R): H 8.209 8.209 8.819 -0.610 RESID 19 (N): N 114.495 114.495 114.649 -0.154 RESID 19 (N): HA 4.715 4.715 4.214 0.501 RESID 19 (N): CA 52.723 52.723 54.511 -1.788 RESID 19 (N): CB 38.034 38.034 38.685 -0.651 RESID 19 (N): H 8.565 8.565 8.088 0.477 RESID 20 (K): N 117.932 117.932 120.322 -2.390 RESID 20 (K): HA 5.257 5.257 4.072 1.185 RESID 20 (K): CA 54.736 54.736 54.850 -0.114 RESID 20 (K): CB 35.015 35.015 31.226 3.789 RESID 20 (K): H 7.040 7.040 6.439 0.601 RESID 21 (F): N 120.620 120.620 127.850 -7.230 RESID 21 (F): HA 4.509 4.509 4.591 -0.082 RESID 21 (F): CA 55.921 55.921 54.546 1.375 RESID 21 (F): CB 42.198 42.198 41.648 0.550 RESID 21 (F): H 9.389 9.389 8.120 1.269 RESID 22 (K): N 125.637 125.637 127.178 -1.541 RESID 22 (K): HA 4.737 4.737 4.440 0.297 RESID 22 (K): CA 56.972 56.972 55.924 1.048 RESID 22 (K): CB 31.306 31.306 31.105 0.201 RESID 22 (K): H 9.258 9.258 8.934 0.324 RESID 23 (V): N 118.282 118.282 119.073 -0.791 RESID 23 (V): HA 5.627 5.627 4.419 1.208 RESID 23 (V): CA 58.385 58.385 59.505 -1.120 RESID 23 (V): CB 36.516 36.516 33.856 2.660 RESID 23 (V): H 8.672 8.672 8.171 0.501 RESID 24 (I): N 120.397 120.397 118.550 1.847 RESID 24 (I): HA 4.813 4.813 4.512 0.301 RESID 24 (I): CA 60.161 60.161 59.998 0.163 RESID 24 (I): CB 42.068 42.068 40.875 1.193 RESID 24 (I): H 8.824 8.824 8.067 0.757 RESID 25 (N): N 127.655 127.655 126.161 1.494 RESID 25 (N): HA 4.501 4.501 4.867 -0.366 RESID 25 (N): CA 54.201 54.201 53.008 1.193 RESID 25 (N): CB 39.520 39.520 38.621 0.899 RESID 25 (N): H 9.232 9.232 8.648 0.584 RESID 26 (V): N 116.322 116.322 115.851 0.471 RESID 26 (V): HA 5.542 5.542 5.325 0.217 RESID 26 (V): CA 57.772 57.772 59.365 -1.593 RESID 26 (V): CB 35.270 35.270 34.620 0.650 RESID 26 (V): H 7.680 7.680 7.430 0.250 RESID 27 (D): N 117.000 117.000 125.268 -8.268 RESID 27 (D): HA 4.093 4.093 4.873 -0.780 RESID 27 (D): CA 50.962 50.962 53.301 -2.339 RESID 27 (D): H 7.500 7.500 8.071 -0.571 RESID 28 (D): N 112.540 112.540 124.906 -12.366 RESID 28 (D): HA 4.171 4.171 4.286 -0.115 RESID 28 (D): CA 56.298 56.298 56.091 0.207 RESID 28 (D): CB 40.084 40.084 40.946 -0.862 RESID 28 (D): H 7.922 7.922 8.967 -1.045 RESID 29 (D): N 115.319 115.319 116.541 -1.222 RESID 29 (D): HA 4.745 4.745 4.645 0.100 RESID 29 (D): CA 53.451 53.451 53.868 -0.417 RESID 29 (D): CB 42.004 42.004 41.342 0.663 RESID 29 (D): H 7.809 7.809 7.952 -0.143 RESID 30 (G): N 108.887 108.887 108.938 -0.051 RESID 30 (G): CA 44.489 44.489 45.255 -0.766 RESID 30 (G): H 8.196 8.196 8.232 -0.036 RESID 31 (N): N 119.906 119.906 119.119 0.787 RESID 31 (N): HA 4.483 4.483 4.720 -0.237 RESID 31 (N): CA 53.201 53.201 52.365 0.836 RESID 31 (N): CB 37.611 37.611 38.975 -1.364 RESID 31 (N): H 8.643 8.643 7.847 0.796 RESID 32 (E): N 119.114 119.114 127.841 -8.727 RESID 32 (E): HA 3.899 3.899 4.290 -0.391 RESID 32 (E): CA 57.461 57.461 56.791 0.670 RESID 32 (E): H 8.525 8.525 8.800 -0.275 RESID 33 (L): N 126.117 126.117 123.046 3.071 RESID 33 (L): HA 4.609 4.609 4.147 0.462 RESID 33 (L): CA 52.925 52.925 55.947 -3.022 RESID 33 (L): CB 40.756 40.756 41.838 -1.082 RESID 33 (L): H 8.817 8.817 8.548 0.269 RESID 34 (G): N 108.970 108.970 104.048 4.922 RESID 34 (G): CA 44.989 44.989 44.835 0.154 RESID 34 (G): H 8.228 8.228 7.571 0.657 RESID 35 (S): N 118.388 118.388 116.847 1.541 RESID 35 (S): HA 5.465 5.465 4.864 0.601 RESID 35 (S): CA 57.205 57.205 58.245 -1.040 RESID 35 (S): CB 65.393 65.393 64.407 0.986 RESID 35 (S): H 8.776 8.776 8.578 0.198 RESID 36 (G): N 109.081 109.081 110.166 -1.085 RESID 36 (G): CA 45.485 45.485 43.444 2.041 RESID 36 (G): H 9.013 9.013 8.221 0.792 RESID 37 (I): N 121.560 121.560 118.874 2.686 RESID 37 (I): HA 5.104 5.104 4.520 0.584 RESID 37 (I): CA 58.122 58.122 59.651 -1.529 RESID 37 (I): CB 40.465 40.465 41.175 -0.710 RESID 37 (I): H 8.779 8.779 8.614 0.165 RESID 38 (M): N 128.553 128.553 122.343 6.210 RESID 38 (M): HA 5.735 5.735 4.812 0.923 RESID 38 (M): CA 53.008 53.008 53.728 -0.720 RESID 38 (M): CB 36.446 36.446 34.407 2.039 RESID 38 (M): H 9.827 9.827 9.241 0.586 RESID 39 (E): N 129.378 129.378 127.668 1.710 RESID 39 (E): HA 5.500 5.500 4.524 0.976 RESID 39 (E): CA 53.455 53.455 55.511 -2.056 RESID 39 (E): CB 34.536 34.536 29.697 4.839 RESID 39 (E): H 10.160 10.160 9.191 0.969 RESID 40 (L): N 127.174 127.174 130.059 -2.885 RESID 40 (L): HA 5.078 5.078 4.436 0.642 RESID 40 (L): CA 54.440 54.440 55.416 -0.976 RESID 40 (L): CB 42.013 42.013 42.016 -0.003 RESID 40 (L): H 8.334 8.334 8.948 -0.614 RESID 41 (T): N 115.971 115.971 117.299 -1.328 RESID 41 (T): HA 5.012 5.012 4.630 0.382 RESID 41 (T): CA 59.113 59.113 59.335 -0.222 RESID 41 (T): CB 69.295 69.295 70.871 -1.576 RESID 41 (T): H 8.682 8.682 8.005 0.677 RESID 42 (D): N 117.467 117.467 117.456 0.011 RESID 42 (D): HA 4.615 4.615 4.182 0.433 RESID 42 (D): CA 56.692 56.692 57.057 -0.365 RESID 42 (D): CB 39.791 39.791 40.543 -0.752 RESID 42 (D): H 8.794 8.794 8.488 0.306 RESID 43 (T): N 104.010 104.010 105.773 -1.763 RESID 43 (T): HA 4.412 4.412 3.500 0.912 RESID 43 (T): CA 61.601 61.601 61.094 0.507 RESID 43 (T): CB 71.362 71.362 70.446 0.916 RESID 43 (T): H 7.763 7.763 7.293 0.470 RESID 44 (E): N 118.980 118.980 121.763 -2.783 RESID 44 (E): HA 4.170 4.170 5.018 -0.848 RESID 44 (E): CA 53.940 53.940 55.119 -1.179 RESID 44 (E): CB 33.487 33.487 33.297 0.190 RESID 44 (E): H 7.263 7.263 7.925 -0.662 RESID 45 (L): N 122.138 122.138 128.358 -6.220 RESID 45 (L): HA 4.972 4.972 4.729 0.243 RESID 45 (L): CA 53.721 53.721 54.778 -1.057 RESID 45 (L): CB 44.238 44.238 42.499 1.739 RESID 45 (L): H 8.314 8.314 9.389 -1.075 RESID 46 (I): N 124.244 124.244 126.544 -2.300 RESID 46 (I): HA 4.724 4.724 4.512 0.212 RESID 46 (I): CA 60.310 60.310 58.865 1.445 RESID 46 (I): CB 40.490 40.490 36.225 4.265 RESID 46 (I): H 9.154 9.154 9.124 0.030 RESID 47 (L): N 127.510 127.510 131.098 -3.588 RESID 47 (L): HA 5.266 5.266 4.909 0.357 RESID 47 (L): CA 52.706 52.706 54.439 -1.733 RESID 47 (L): CB 45.736 45.736 43.356 2.380 RESID 47 (L): H 9.378 9.378 8.452 0.926 RESID 48 (Y): N 128.014 128.014 126.533 1.481 RESID 48 (Y): HA 5.034 5.034 4.766 0.268 RESID 48 (Y): CA 56.437 56.437 56.020 0.416 RESID 48 (Y): CB 38.791 38.791 37.052 1.739 RESID 48 (Y): H 9.724 9.724 8.947 0.777 RESID 49 (T): N 115.097 115.097 117.595 -2.498 RESID 49 (T): HA 4.813 4.813 4.515 0.298 RESID 49 (T): CA 60.349 60.349 60.686 -0.337 RESID 49 (T): CB 70.967 70.967 70.508 0.459 RESID 49 (T): H 8.659 8.659 7.834 0.825 RESID 50 (R): N 120.411 120.411 120.559 -0.148 RESID 50 (R): HA 4.199 4.199 4.233 -0.034 RESID 50 (R): CA 57.447 57.447 59.027 -1.580 RESID 50 (R): CB 29.774 29.774 30.198 -0.424 RESID 50 (R): H 8.649 8.649 8.659 -0.010 RESID 51 (K): N 117.579 117.579 117.360 0.219 RESID 51 (K): HA 4.163 4.163 4.512 -0.349 RESID 51 (K): CA 56.678 56.678 56.468 0.210 RESID 51 (K): CB 31.357 31.357 32.313 -0.956 RESID 51 (K): H 8.406 8.406 8.138 0.268 RESID 52 (R): N 116.662 116.662 121.725 -5.063 RESID 52 (R): HA 4.442 4.442 4.282 0.160 RESID 52 (R): CA 55.305 55.305 56.655 -1.350 RESID 52 (R): CB 30.750 30.750 29.928 0.822 RESID 52 (R): H 7.973 7.973 7.984 -0.011 RESID 53 (D): N 119.760 119.760 115.812 3.948 RESID 53 (D): HA 4.760 4.760 4.377 0.383 RESID 53 (D): CA 53.891 53.891 54.900 -1.009 RESID 53 (D): CB 41.007 41.007 41.174 -0.167 RESID 53 (D): H 8.066 8.066 7.858 0.208 RESID 54 (S): N 116.756 116.756 117.054 -0.298 RESID 54 (S): HA 4.891 4.891 4.331 0.560 RESID 54 (S): CA 57.072 57.072 59.444 -2.372 RESID 54 (S): CB 64.473 64.473 61.562 2.911 RESID 54 (S): H 8.477 8.477 8.355 0.122 RESID 55 (V): N 122.716 122.716 125.262 -2.546 RESID 55 (V): HA 3.948 3.948 3.869 0.079 RESID 55 (V): CA 60.456 60.456 63.228 -2.772 RESID 55 (V): CB 33.538 33.538 32.503 1.035 RESID 55 (V): H 8.334 8.334 9.018 -0.684 RESID 56 (K): N 121.568 121.568 119.369 2.199 RESID 56 (K): HA 5.271 5.271 4.948 0.323 RESID 56 (K): CA 53.691 53.691 53.885 -0.193 RESID 56 (K): CB 35.803 35.803 34.946 0.857 RESID 56 (K): H 7.501 7.501 8.299 -0.798 RESID 57 (W): N 123.638 123.638 122.668 0.970 RESID 57 (W): HA 4.665 4.665 4.859 -0.194 RESID 57 (W): CA 57.762 57.762 56.208 1.554 RESID 57 (W): CB 31.550 31.550 31.076 0.474 RESID 57 (W): H 9.453 9.453 9.042 0.411 RESID 58 (H): N 125.312 125.312 125.671 -0.359 RESID 58 (H): HA 4.539 4.539 5.006 -0.467 RESID 58 (H): CA 57.184 57.184 57.750 -0.566 RESID 58 (H): CB 30.325 30.325 31.305 -0.980 RESID 58 (H): H 9.024 9.024 8.746 0.278 RESID 59 (Y): N 126.691 126.691 123.668 3.023 RESID 59 (Y): HA 4.352 4.352 4.242 0.110 RESID 59 (Y): CA 59.699 59.699 59.897 -0.198 RESID 59 (Y): CB 36.527 36.527 38.176 -1.649 RESID 59 (Y): H 8.079 8.079 8.668 -0.589 RESID 60 (L): N 114.859 114.859 117.507 -2.648 RESID 60 (L): HA 4.237 4.237 4.385 -0.148 RESID 60 (L): CA 56.099 56.099 55.010 1.089 RESID 60 (L): CB 40.554 40.554 40.536 0.018 RESID 60 (L): H 9.307 9.307 8.126 1.181 RESID 61 (C): N 114.415 114.415 116.479 -2.064 RESID 61 (C): HA 5.246 5.246 4.602 0.644 RESID 61 (C): CA 57.433 57.433 57.873 -0.441 RESID 61 (C): CB 28.066 28.066 30.688 -2.622 RESID 61 (C): H 8.421 8.421 7.742 0.679 RESID 62 (L): N 122.413 122.413 122.705 -0.292 RESID 62 (L): HA 4.747 4.747 4.466 0.281 RESID 62 (L): CA 54.438 54.438 57.333 -2.895 RESID 62 (L): CB 41.039 41.039 41.325 -0.286 RESID 62 (L): H 7.702 7.702 7.420 0.282 RESID 63 (R): N 122.839 122.839 122.539 0.300 RESID 63 (R): H 9.301 9.301 9.217 0.084 RESID 64 (R): N 111.512 111.512 119.242 -7.730 RESID 64 (R): HA 5.486 5.486 4.743 0.743 RESID 64 (R): CA 53.645 53.645 55.230 -1.585 RESID 64 (R): CB 35.005 35.005 31.784 3.221 RESID 64 (R): H 7.457 7.457 7.682 -0.225 RESID 65 (Y): N 115.127 115.127 120.161 -5.034 RESID 65 (Y): HA 5.540 5.540 5.191 0.349 RESID 65 (Y): CA 56.189 56.189 55.202 0.987 RESID 65 (Y): CB 39.514 39.514 40.843 -1.329 RESID 65 (Y): H 8.340 8.340 8.503 -0.163 RESID 66 (G): N 104.938 104.938 108.645 -3.707 RESID 66 (G): CA 45.900 45.900 43.531 2.369 RESID 66 (G): H 8.950 8.950 8.624 0.326 RESID 67 (Y): N 117.143 117.143 119.885 -2.742 RESID 67 (Y): HA 5.562 5.562 5.562 0.000 RESID 67 (Y): CA 55.485 55.485 56.875 -1.390 RESID 67 (Y): CB 43.347 43.347 41.430 1.917 RESID 67 (Y): H 8.022 8.022 7.912 0.110 RESID 68 (D): N 119.290 119.290 125.336 -6.046 RESID 68 (D): HA 3.830 3.830 4.238 -0.408 RESID 68 (D): CA 55.442 55.442 51.788 3.655 RESID 68 (D): CB 46.016 46.016 43.666 2.350 RESID 68 (D): H 8.656 8.656 9.054 -0.398 RESID 69 (S): N 119.561 119.561 117.549 2.012 RESID 69 (S): HA 4.040 4.040 4.221 -0.181 RESID 69 (S): CB 59.170 59.170 62.336 -3.166 RESID 69 (S): H 8.957 8.957 8.509 0.448 RESID 70 (N): N 119.438 119.438 115.737 3.701 RESID 70 (N): HA 5.132 5.132 4.506 0.626 RESID 70 (N): CA 51.988 51.988 54.144 -2.156 RESID 70 (N): CB 37.278 37.278 37.100 0.178 RESID 70 (N): H 8.502 8.502 8.696 -0.194 RESID 71 (L): N 120.481 120.481 119.047 1.434 RESID 71 (L): HA 5.565 5.565 4.912 0.653 RESID 71 (L): CA 53.451 53.451 54.031 -0.579 RESID 71 (L): CB 45.736 45.736 44.505 1.230 RESID 71 (L): H 8.807 8.807 8.508 0.299 RESID 72 (F): N 120.815 120.815 127.012 -6.197 RESID 72 (F): HA 5.527 5.527 5.454 0.073 RESID 72 (F): CA 55.184 55.184 55.328 -0.144 RESID 72 (F): CB 43.863 43.863 42.639 1.224 RESID 72 (F): H 9.439 9.439 9.694 -0.255 RESID 73 (S): N 120.270 120.270 118.779 1.491 RESID 73 (S): HA 5.387 5.387 4.185 1.202 RESID 73 (S): CA 54.994 54.994 55.151 -0.158 RESID 73 (S): CB 66.409 66.409 65.663 0.746 RESID 73 (S): H 8.597 8.597 8.178 0.419 RESID 74 (F): N 117.157 117.157 117.124 0.033 RESID 74 (F): HA 5.261 5.261 5.387 -0.126 RESID 74 (F): CA 55.699 55.699 55.710 -0.011 RESID 74 (F): CB 41.903 41.903 41.173 0.730 RESID 74 (F): H 8.050 8.050 7.798 0.252 RESID 75 (E): HA 5.736 5.736 4.987 0.749 RESID 75 (E): CA 51.709 51.709 55.598 -3.889 RESID 75 (E): CB 31.820 31.820 32.034 -0.214 RESID 76 (S): N 123.656 123.656 122.924 0.732 RESID 76 (S): HA 5.243 5.243 5.765 -0.522 RESID 76 (S): CA 56.906 56.906 56.310 0.596 RESID 76 (S): CB 67.886 67.886 66.131 1.755 RESID 76 (S): H 9.930 9.930 9.000 0.930 RESID 77 (G): N 105.906 105.906 110.777 -4.871 RESID 77 (G): CA 45.000 45.000 43.540 1.460 RESID 77 (G): H 8.939 8.939 9.028 -0.089 RESID 78 (R): N 114.676 114.676 117.057 -2.381 RESID 78 (R): HA 4.017 4.017 3.847 0.170 RESID 78 (R): H 9.680 9.680 8.779 0.901 RESID 79 (R): N 121.801 121.801 115.903 5.898 RESID 79 (R): HA 4.573 4.573 3.990 0.583 RESID 79 (R): CA 54.928 54.928 57.642 -2.714 RESID 79 (R): CB 27.070 27.070 30.556 -3.486 RESID 79 (R): H 9.389 9.389 8.300 1.089 RESID 80 (C): N 113.901 113.901 114.270 -0.369 RESID 80 (C): HA 4.888 4.888 4.478 0.410 RESID 80 (C): CA 55.965 55.965 57.779 -1.814 RESID 80 (C): CB 29.598 29.598 28.914 0.684 RESID 80 (C): H 7.994 7.994 8.014 -0.020 RESID 81 (Q): N 122.839 122.839 123.763 -0.924 RESID 81 (Q): HA 4.096 4.096 3.915 0.181 RESID 81 (Q): CA 58.939 58.939 58.807 0.132 RESID 81 (Q): CB 28.340 28.340 28.595 -0.255 RESID 81 (Q): H 8.950 8.950 8.790 0.160 RESID 82 (T): N 107.297 107.297 108.892 -1.595 RESID 82 (T): HA 4.207 4.207 4.377 -0.170 RESID 82 (T): CA 63.147 63.147 60.592 2.555 RESID 82 (T): CB 70.591 70.591 68.914 1.677 RESID 82 (T): H 8.345 8.345 8.192 0.153 RESID 83 (G): N 112.681 112.681 108.843 3.838 RESID 83 (G): CA 43.994 43.994 45.701 -1.707 RESID 83 (G): H 7.820 7.820 7.747 0.073 RESID 84 (Q): N 119.972 119.972 116.431 3.541 RESID 84 (Q): H 8.622 8.622 8.238 0.384 RESID 85 (G): N 111.040 111.040 104.655 6.385 RESID 85 (G): H 8.056 8.056 8.119 -0.063 RESID 86 (I): N 121.645 121.645 124.571 -2.926 RESID 86 (I): HA 4.286 4.286 4.322 -0.036 RESID 86 (I): CA 60.162 60.162 60.708 -0.546 RESID 86 (I): CB 38.542 38.542 35.737 2.805 RESID 86 (I): H 8.021 8.021 8.298 -0.277 RESID 87 (F): N 123.890 123.890 130.006 -6.116 RESID 87 (F): HA 4.626 4.626 4.484 0.142 RESID 87 (F): CA 54.944 54.944 55.047 -0.103 RESID 87 (F): CB 42.003 42.003 40.996 1.007 RESID 87 (F): H 8.476 8.476 8.811 -0.335 RESID 88 (A): N 124.824 124.824 128.981 -4.157 RESID 88 (A): HA 5.281 5.281 3.959 1.322 RESID 88 (A): CA 50.204 50.204 49.644 0.560 RESID 88 (A): CB 22.335 22.335 21.082 1.253 RESID 88 (A): H 9.149 9.149 8.041 1.108 RESID 89 (F): N 118.047 118.047 118.251 -0.204 RESID 89 (F): HA 5.445 5.445 4.954 0.491 RESID 89 (F): CA 55.705 55.705 55.842 -0.137 RESID 89 (F): CB 43.496 43.496 42.772 0.724 RESID 89 (F): H 9.423 9.423 8.924 0.499 RESID 90 (K): N 122.937 122.937 124.972 -2.035 RESID 90 (K): HA 5.505 5.505 4.538 0.967 RESID 90 (K): CA 54.828 54.828 56.425 -1.597 RESID 90 (K): CB 34.013 34.013 31.768 2.245 RESID 90 (K): H 9.943 9.943 8.956 0.987 RESID 91 (C): N 126.115 126.115 122.770 3.345 RESID 91 (C): HA 4.753 4.753 4.608 0.145 RESID 91 (C): CA 58.175 58.175 57.155 1.020 RESID 91 (C): CB 28.809 28.809 30.015 -1.206 RESID 91 (C): H 9.689 9.689 8.299 1.390 RESID 92 (A): HA 4.431 4.431 4.171 0.260 RESID 92 (A): CA 54.710 54.710 54.261 0.448 RESID 92 (A): CB 17.863 17.863 18.461 -0.598 RESID 93 (R): N 117.248 117.248 117.953 -0.705 RESID 93 (R): HA 5.012 5.012 4.193 0.819 RESID 93 (R): CA 53.957 53.957 53.159 0.798 RESID 93 (R): CB 30.803 30.803 27.836 2.967 RESID 93 (R): H 7.964 7.964 7.537 0.427 RESID 94 (A): N 122.369 122.369 124.049 -1.680 RESID 94 (A): HA 3.523 3.523 3.966 -0.443 RESID 94 (A): CA 55.971 55.971 56.534 -0.563 RESID 94 (A): CB 18.096 18.096 18.785 -0.689 RESID 94 (A): H 7.310 7.310 8.102 -0.792 RESID 95 (E): N 116.205 116.205 118.199 -1.994 RESID 95 (E): HA 2.480 2.480 3.067 -0.587 RESID 95 (E): CA 58.696 58.696 59.394 -0.698 RESID 95 (E): CB 29.061 29.061 27.692 1.369 RESID 95 (E): H 8.376 8.376 8.709 -0.333 RESID 96 (E): N 119.188 119.188 120.422 -1.234 RESID 96 (E): HA 3.967 3.967 4.057 -0.090 RESID 96 (E): CA 58.900 58.900 58.842 0.058 RESID 96 (E): CB 30.030 30.030 29.084 0.946 RESID 96 (E): H 7.418 7.418 8.024 -0.606 RESID 97 (L): N 123.654 123.654 120.908 2.746 RESID 97 (L): HA 3.014 3.014 4.153 -1.139 RESID 97 (L): CA 58.719 58.719 58.391 0.329 RESID 97 (L): CB 41.013 41.013 41.934 -0.920 RESID 97 (L): H 7.847 7.847 8.644 -0.797 RESID 98 (F): N 118.746 118.746 119.614 -0.868 RESID 98 (F): HA 3.793 3.793 4.315 -0.522 RESID 98 (F): CA 61.696 61.696 61.456 0.240 RESID 98 (F): H 8.076 8.076 9.104 -1.028 RESID 99 (N): N 117.017 117.017 118.598 -1.581 RESID 99 (N): HA 4.220 4.220 4.211 0.009 RESID 99 (N): CA 55.466 55.466 55.910 -0.444 RESID 99 (N): CB 37.281 37.281 38.519 -1.238 RESID 99 (N): H 8.622 8.622 8.332 0.290 RESID 100 (M): N 121.914 121.914 120.291 1.623 RESID 100 (M): HA 4.061 4.061 4.020 0.041 RESID 100 (M): CA 58.699 58.699 59.427 -0.728 RESID 100 (M): CB 32.048 32.048 32.601 -0.553 RESID 100 (M): H 8.316 8.316 8.386 -0.070 RESID 101 (L): N 121.094 121.094 120.402 0.692 RESID 101 (L): HA 3.580 3.580 4.084 -0.504 RESID 101 (L): CA 57.426 57.426 58.118 -0.692 RESID 101 (L): CB 41.100 41.100 41.400 -0.300 RESID 101 (L): H 8.047 8.047 8.705 -0.658 RESID 102 (Q): N 116.417 116.417 117.194 -0.777 RESID 102 (Q): HA 3.914 3.914 4.104 -0.190 RESID 102 (Q): CA 58.446 58.446 58.813 -0.367 RESID 102 (Q): CB 28.687 28.687 28.248 0.439 RESID 102 (Q): H 8.195 8.195 8.431 -0.236 RESID 103 (E): N 119.096 119.096 119.962 -0.866 RESID 103 (E): HA 3.908 3.908 4.110 -0.202 RESID 103 (E): CA 58.917 58.917 58.756 0.161 RESID 103 (E): CB 29.061 29.061 29.450 -0.389 RESID 103 (E): H 7.635 7.635 8.376 -0.741 RESID 104 (I): N 120.803 120.803 121.744 -0.941 RESID 104 (I): HA 3.601 3.601 3.617 -0.016 RESID 104 (I): CA 64.710 64.710 65.529 -0.820 RESID 104 (I): CB 38.050 38.050 37.858 0.193 RESID 104 (I): H 7.965 7.965 8.801 -0.836 RESID 105 (M): N 117.016 117.016 117.891 -0.875 RESID 105 (M): HA 4.020 4.020 4.182 -0.162 RESID 105 (M): CA 57.384 57.384 59.555 -2.171 RESID 105 (M): H 8.145 8.145 8.463 -0.318 RESID 106 (Q): N 116.150 116.150 117.249 -1.099 RESID 106 (Q): HA 4.203 4.203 4.163 0.040 RESID 106 (Q): CA 56.641 56.641 58.276 -1.635 RESID 106 (Q): CB 28.113 28.113 28.695 -0.582 RESID 106 (Q): H 7.930 7.930 7.804 0.126 RESID 107 (N): N 117.360 117.360 114.582 2.778 RESID 107 (N): HA 4.720 4.720 4.759 -0.039 RESID 107 (N): CA 53.497 53.497 54.451 -0.954 RESID 107 (N): CB 38.559 38.559 39.687 -1.128 RESID 107 (N): H 7.872 7.872 8.316 -0.444 RESID 108 (N): N 118.611 118.611 117.327 1.284 RESID 108 (N): HA 4.760 4.760 4.906 -0.146 RESID 108 (N): CA 52.700 52.700 53.989 -1.289 RESID 108 (N): CB 38.518 38.518 40.442 -1.924 RESID 108 (N): H 8.144 8.144 8.277 -0.133 RESID 109 (S): N 115.704 115.704 114.441 1.263 RESID 109 (S): HA 4.519 4.519 4.149 0.370 RESID 109 (S): CA 57.700 57.700 60.524 -2.824 RESID 109 (S): CB 63.150 63.150 62.824 0.326 RESID 109 (S): H 8.215 8.215 7.975 0.240 RESID 110 (I): N 121.954 121.954 120.097 1.857 RESID 110 (I): HA 4.212 4.212 3.658 0.554 RESID 110 (I): CA 60.886 60.886 62.279 -1.393 RESID 110 (I): CB 38.235 38.235 36.335 1.900 RESID 110 (I): H 8.061 8.061 7.940 0.121 RESID 111 (N): N 122.386 122.386 122.538 -0.152 RESID 111 (N): HA 4.782 4.782 5.006 -0.224 RESID 111 (N): CA 52.734 52.734 52.621 0.113 RESID 111 (N): CB 38.800 38.800 41.200 -2.401 RESID 111 (N): H 8.376 8.376 8.505 -0.129 RESID 112 (V): N 120.830 120.830 125.556 -4.726 RESID 112 (V): HA 4.185 4.185 4.228 -0.043 RESID 112 (V): CA 61.660 61.660 62.191 -0.531 RESID 112 (V): CB 32.330 32.330 30.666 1.664 RESID 112 (V): H 8.067 8.067 8.598 -0.531 RESID 113 (V): N 124.249 124.249 121.808 2.441 RESID 113 (V): HA 4.115 4.115 3.768 0.347 RESID 113 (V): CA 61.450 61.450 63.011 -1.561 RESID 113 (V): CB 32.345 32.345 32.493 -0.148 RESID 113 (V): H 8.167 8.167 7.588 0.579 RESID 114 (E): N 125.288 125.288 118.558 6.730 RESID 114 (E): HA 4.309 4.309 4.045 0.264 RESID 114 (E): CA 55.690 55.690 57.062 -1.372 RESID 114 (E): CB 30.050 30.050 29.333 0.717 RESID 114 (E): H 8.405 8.405 8.329 0.076 RESID 115 (E): N 123.990 123.990 121.405 2.585 RESID 115 (E): HA 4.563 4.563 4.530 0.033 RESID 115 (E): CA 53.725 53.725 54.239 -0.514 RESID 115 (E): CB 29.435 29.435 29.906 -0.471 RESID 115 (E): H 8.392 8.392 8.308 0.084 RESID 116 (P): HA 4.430 4.430 4.386 0.044 RESID 116 (P): CA 62.670 62.670 62.564 0.106 RESID 116 (P): CB 31.655 31.655 30.454 1.201 RESID 117 (V): N 121.339 121.339 117.106 4.233 RESID 117 (V): HA 4.076 4.076 3.705 0.371 RESID 117 (V): CA 61.990 61.990 62.049 -0.059 RESID 117 (V): CB 31.820 31.820 31.754 0.066 RESID 117 (V): H 8.266 8.266 8.046 0.220 RESID 118 (V): N 124.762 124.762 127.442 -2.680 RESID 118 (V): HA 4.116 4.116 4.023 0.093 RESID 118 (V): H 8.202 8.202 8.392 -0.190 RESID 119 (E): N 125.304 125.304 125.372 -0.068 RESID 119 (E): H 8.479 8.479 8.184 0.295 RESID 120 (R): HA 4.395 4.395 4.249 0.146 RESID 120 (R): CA 55.350 55.350 56.251 -0.901 RESID 120 (R): CB 30.565 30.565 30.451 0.114 RESID 121 (N): N 120.465 120.465 125.995 -5.530 RESID 121 (N): HA 4.754 4.754 4.766 -0.012 RESID 121 (N): H 8.536 8.536 8.698 -0.162 N HA C CA CB H RESID 10 (M): 2.534 -0.101 ----- -0.822 -1.204 0.318 RESID 11 (D): 1.739 0.073 ----- -0.639 -0.922 0.084 RESID 12 (T): -0.884 0.225 ----- -1.769 0.351 -0.110 RESID 13 (V): 3.007 0.559 ----- -3.226 -0.332 0.036 RESID 14 (P): ----- -0.265 ----- 0.469 -1.111 ----- RESID 15 (D): 0.524 0.152 ----- -1.963 -0.565 -0.257 RESID 16 (N): 1.208 -0.006 ----- -0.272 -1.862 0.146 RESID 17 (H): 0.800 -0.236 ----- 0.736 -0.954 0.107 RESID 18 (R): 1.953 0.102 ----- -1.474 0.070 -0.610 RESID 19 (N): -0.154 0.501 ----- -1.788 -0.651 0.477 RESID 20 (K): -2.390 1.185 ----- -0.114 3.789 0.601 RESID 21 (F): -7.230 -0.082 ----- 1.375 0.550 1.269 RESID 22 (K): -1.541 0.297 ----- 1.048 0.201 0.324 RESID 23 (V): -0.791 1.208 ----- -1.120 2.660 0.501 RESID 24 (I): 1.847 0.301 ----- 0.163 1.193 0.757 RESID 25 (N): 1.494 -0.366 ----- 1.193 0.899 0.584 RESID 26 (V): 0.471 0.217 ----- -1.593 0.650 0.250 RESID 27 (D): -8.268 -0.780 ----- -2.339 ----- -0.571 RESID 28 (D): -12.366 -0.115 ----- 0.207 -0.862 -1.045 RESID 29 (D): -1.222 0.100 ----- -0.417 0.663 -0.143 RESID 30 (G): -0.051 ----- ----- -0.766 ----- -0.036 RESID 31 (N): 0.787 -0.237 ----- 0.836 -1.364 0.796 RESID 32 (E): -8.727 -0.391 ----- 0.670 ----- -0.275 RESID 33 (L): 3.071 0.462 ----- -3.022 -1.082 0.269 RESID 34 (G): 4.922 ----- ----- 0.154 ----- 0.657 RESID 35 (S): 1.541 0.601 ----- -1.040 0.986 0.198 RESID 36 (G): -1.085 ----- ----- 2.041 ----- 0.792 RESID 37 (I): 2.686 0.584 ----- -1.529 -0.710 0.165 RESID 38 (M): 6.210 0.923 ----- -0.720 2.039 0.586 RESID 39 (E): 1.710 0.976 ----- -2.056 4.839 0.969 RESID 40 (L): -2.885 0.642 ----- -0.976 -0.003 -0.614 RESID 41 (T): -1.328 0.382 ----- -0.222 -1.576 0.677 RESID 42 (D): 0.011 0.433 ----- -0.365 -0.752 0.306 RESID 43 (T): -1.763 0.912 ----- 0.507 0.916 0.470 RESID 44 (E): -2.783 -0.848 ----- -1.179 0.190 -0.662 RESID 45 (L): -6.220 0.243 ----- -1.057 1.739 -1.075 RESID 46 (I): -2.300 0.212 ----- 1.445 4.265 0.030 RESID 47 (L): -3.588 0.357 ----- -1.733 2.380 0.926 RESID 48 (Y): 1.481 0.268 ----- 0.416 1.739 0.777 RESID 49 (T): -2.498 0.298 ----- -0.337 0.459 0.825 RESID 50 (R): -0.148 -0.034 ----- -1.580 -0.424 -0.010 RESID 51 (K): 0.219 -0.349 ----- 0.210 -0.956 0.268 RESID 52 (R): -5.063 0.160 ----- -1.350 0.822 -0.011 RESID 53 (D): 3.948 0.383 ----- -1.009 -0.167 0.208 RESID 54 (S): -0.298 0.560 ----- -2.372 2.911 0.122 RESID 55 (V): -2.546 0.079 ----- -2.772 1.035 -0.684 RESID 56 (K): 2.199 0.323 ----- -0.193 0.857 -0.798 RESID 57 (W): 0.970 -0.194 ----- 1.554 0.474 0.411 RESID 58 (H): -0.359 -0.467 ----- -0.566 -0.980 0.278 RESID 59 (Y): 3.023 0.110 ----- -0.198 -1.649 -0.589 RESID 60 (L): -2.648 -0.148 ----- 1.089 0.018 1.181 RESID 61 (C): -2.064 0.644 ----- -0.441 -2.622 0.679 RESID 62 (L): -0.292 0.281 ----- -2.895 -0.286 0.282 RESID 63 (R): 0.300 ----- ----- ----- ----- 0.084 RESID 64 (R): -7.730 0.743 ----- -1.585 3.221 -0.225 RESID 65 (Y): -5.034 0.349 ----- 0.987 -1.329 -0.163 RESID 66 (G): -3.707 ----- ----- 2.369 ----- 0.326 RESID 67 (Y): -2.742 0.000 ----- -1.390 1.917 0.110 RESID 68 (D): -6.046 -0.408 ----- 3.655 2.350 -0.398 RESID 69 (S): 2.012 -0.181 ----- ----- -3.166 0.448 RESID 70 (N): 3.701 0.626 ----- -2.156 0.178 -0.194 RESID 71 (L): 1.434 0.653 ----- -0.579 1.230 0.299 RESID 72 (F): -6.197 0.073 ----- -0.144 1.224 -0.255 RESID 73 (S): 1.491 1.202 ----- -0.158 0.746 0.419 RESID 74 (F): 0.033 -0.126 ----- -0.011 0.730 0.252 RESID 75 (E): ----- 0.749 ----- -3.889 -0.214 ----- RESID 76 (S): 0.732 -0.522 ----- 0.596 1.755 0.930 RESID 77 (G): -4.871 ----- ----- 1.460 ----- -0.089 RESID 78 (R): -2.381 0.170 ----- ----- ----- 0.901 RESID 79 (R): 5.898 0.583 ----- -2.714 -3.486 1.089 RESID 80 (C): -0.369 0.410 ----- -1.814 0.684 -0.020 RESID 81 (Q): -0.924 0.181 ----- 0.132 -0.255 0.160 RESID 82 (T): -1.595 -0.170 ----- 2.555 1.677 0.153 RESID 83 (G): 3.838 ----- ----- -1.707 ----- 0.073 RESID 84 (Q): 3.541 ----- ----- ----- ----- 0.384 RESID 85 (G): 6.385 ----- ----- ----- ----- -0.063 RESID 86 (I): -2.926 -0.036 ----- -0.546 2.805 -0.277 RESID 87 (F): -6.116 0.142 ----- -0.103 1.007 -0.335 RESID 88 (A): -4.157 1.322 ----- 0.560 1.253 1.108 RESID 89 (F): -0.204 0.491 ----- -0.137 0.724 0.499 RESID 90 (K): -2.035 0.967 ----- -1.597 2.245 0.987 RESID 91 (C): 3.345 0.145 ----- 1.020 -1.206 1.390 RESID 92 (A): ----- 0.260 ----- 0.448 -0.598 ----- RESID 93 (R): -0.705 0.819 ----- 0.798 2.967 0.427 RESID 94 (A): -1.680 -0.443 ----- -0.563 -0.689 -0.792 RESID 95 (E): -1.994 -0.587 ----- -0.698 1.369 -0.333 RESID 96 (E): -1.234 -0.090 ----- 0.058 0.946 -0.606 RESID 97 (L): 2.746 -1.139 ----- 0.329 -0.920 -0.797 RESID 98 (F): -0.868 -0.522 ----- 0.240 ----- -1.028 RESID 99 (N): -1.581 0.009 ----- -0.444 -1.238 0.290 RESID 100 (M): 1.623 0.041 ----- -0.728 -0.553 -0.070 RESID 101 (L): 0.692 -0.504 ----- -0.692 -0.300 -0.658 RESID 102 (Q): -0.777 -0.190 ----- -0.367 0.439 -0.236 RESID 103 (E): -0.866 -0.202 ----- 0.161 -0.389 -0.741 RESID 104 (I): -0.941 -0.016 ----- -0.820 0.193 -0.836 RESID 105 (M): -0.875 -0.162 ----- -2.171 ----- -0.318 RESID 106 (Q): -1.099 0.040 ----- -1.635 -0.582 0.126 RESID 107 (N): 2.778 -0.039 ----- -0.954 -1.128 -0.444 RESID 108 (N): 1.284 -0.146 ----- -1.289 -1.924 -0.133 RESID 109 (S): 1.263 0.370 ----- -2.824 0.326 0.240 RESID 110 (I): 1.857 0.554 ----- -1.393 1.900 0.121 RESID 111 (N): -0.152 -0.224 ----- 0.113 -2.401 -0.129 RESID 112 (V): -4.726 -0.043 ----- -0.531 1.664 -0.531 RESID 113 (V): 2.441 0.347 ----- -1.561 -0.148 0.579 RESID 114 (E): 6.730 0.264 ----- -1.372 0.717 0.076 RESID 115 (E): 2.585 0.033 ----- -0.514 -0.471 0.084 RESID 116 (P): ----- 0.044 ----- 0.106 1.201 ----- RESID 117 (V): 4.233 0.371 ----- -0.059 0.066 0.220 RESID 118 (V): -2.680 0.093 ----- ----- ----- -0.190 RESID 119 (E): -0.068 ----- ----- ----- ----- 0.295 RESID 120 (R): ----- 0.146 ----- -0.901 0.114 ----- RESID 121 (N): -5.530 -0.012 ----- ----- ----- -0.162 DATA CS_STAT_INFO N RMS: 3.396 ppm Count: 107 Average Difference: 0.514 +/- 3.373 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 117 Average Difference: -0.156 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.395 ppm Count: 105 Average Difference: 0.526 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.553 ppm Count: 96 Average Difference: -0.327 +/- 1.527 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 107 Average Difference: -0.111 +/- 0.539 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.218 0.401 RESID 9 (H): CA 56.148 56.148 56.551 -0.403 RESID 9 (H): CB 29.609 29.609 28.645 0.964 RESID 10 (M): N 120.964 120.964 118.642 2.322 RESID 10 (M): HA 4.395 4.395 4.373 0.022 RESID 10 (M): CA 55.153 55.153 57.161 -2.008 RESID 10 (M): CB 32.293 32.293 33.269 -0.976 RESID 10 (M): H 8.274 8.274 8.009 0.265 RESID 11 (D): N 120.989 120.989 114.207 6.782 RESID 11 (D): HA 4.746 4.746 4.797 -0.051 RESID 11 (D): CA 54.200 54.200 53.710 0.490 RESID 11 (D): CB 40.200 40.200 40.611 -0.411 RESID 11 (D): H 8.281 8.281 8.219 0.062 RESID 12 (T): N 113.244 113.244 113.364 -0.120 RESID 12 (T): HA 4.312 4.312 4.314 -0.002 RESID 12 (T): CA 61.218 61.218 61.373 -0.155 RESID 12 (T): CB 69.316 69.316 67.874 1.442 RESID 12 (T): H 7.979 7.979 7.846 0.133 RESID 13 (V): N 123.579 123.579 124.230 -0.651 RESID 13 (V): HA 4.404 4.404 4.034 0.370 RESID 13 (V): CA 59.234 59.234 59.841 -0.607 RESID 13 (V): CB 32.299 32.299 31.371 0.928 RESID 13 (V): H 8.021 8.021 7.469 0.552 RESID 14 (P): HA 4.427 4.427 4.707 -0.280 RESID 14 (P): CA 62.900 62.900 61.965 0.935 RESID 14 (P): CB 31.790 31.790 32.877 -1.087 RESID 15 (D): N 120.556 120.556 117.423 3.133 RESID 15 (D): HA 4.452 4.452 4.320 0.132 RESID 15 (D): CA 54.421 54.421 56.663 -2.241 RESID 15 (D): CB 40.558 40.558 41.214 -0.656 RESID 15 (D): H 8.471 8.471 8.528 -0.057 RESID 16 (N): N 116.991 116.991 113.469 3.522 RESID 16 (N): HA 4.604 4.604 4.661 -0.057 RESID 16 (N): CA 52.282 52.282 52.545 -0.263 RESID 16 (N): CB 37.731 37.731 40.616 -2.885 RESID 16 (N): H 8.111 8.111 7.993 0.118 RESID 17 (H): N 119.335 119.335 117.302 2.033 RESID 17 (H): HA 4.412 4.412 4.816 -0.404 RESID 17 (H): CA 56.436 56.436 55.297 1.139 RESID 17 (H): CB 30.009 30.009 30.260 -0.251 RESID 17 (H): H 8.014 8.014 7.761 0.253 RESID 18 (R): N 122.269 122.269 117.862 4.407 RESID 18 (R): HA 3.983 3.983 3.965 0.018 RESID 18 (R): CA 57.419 57.419 58.706 -1.287 RESID 18 (R): CB 29.781 29.781 30.082 -0.301 RESID 18 (R): H 8.209 8.209 8.775 -0.566 RESID 19 (N): N 114.495 114.495 113.368 1.127 RESID 19 (N): HA 4.715 4.715 4.238 0.477 RESID 19 (N): CA 52.723 52.723 53.920 -1.197 RESID 19 (N): CB 38.034 38.034 39.147 -1.113 RESID 19 (N): H 8.565 8.565 7.619 0.946 RESID 20 (K): N 117.932 117.932 121.336 -3.404 RESID 20 (K): HA 5.257 5.257 4.035 1.222 RESID 20 (K): CA 54.736 54.736 55.162 -0.426 RESID 20 (K): CB 35.015 35.015 31.056 3.959 RESID 20 (K): H 7.040 7.040 6.147 0.893 RESID 21 (F): N 120.620 120.620 128.318 -7.698 RESID 21 (F): HA 4.509 4.509 4.612 -0.103 RESID 21 (F): CA 55.921 55.921 54.430 1.491 RESID 21 (F): CB 42.198 42.198 41.546 0.652 RESID 21 (F): H 9.389 9.389 8.124 1.265 RESID 22 (K): N 125.637 125.637 127.646 -2.009 RESID 22 (K): HA 4.737 4.737 4.396 0.341 RESID 22 (K): CA 56.972 56.972 56.272 0.700 RESID 22 (K): CB 31.306 31.306 31.104 0.202 RESID 22 (K): H 9.258 9.258 8.963 0.295 RESID 23 (V): N 118.282 118.282 119.025 -0.743 RESID 23 (V): HA 5.627 5.627 4.448 1.179 RESID 23 (V): CA 58.385 58.385 59.205 -0.820 RESID 23 (V): CB 36.516 36.516 34.089 2.427 RESID 23 (V): H 8.672 8.672 7.968 0.704 RESID 24 (I): N 120.397 120.397 119.162 1.235 RESID 24 (I): HA 4.813 4.813 4.500 0.313 RESID 24 (I): CA 60.161 60.161 59.697 0.464 RESID 24 (I): CB 42.068 42.068 40.378 1.690 RESID 24 (I): H 8.824 8.824 8.192 0.632 RESID 25 (N): N 127.655 127.655 127.497 0.158 RESID 25 (N): HA 4.501 4.501 4.739 -0.238 RESID 25 (N): CA 54.201 54.201 53.736 0.465 RESID 25 (N): CB 39.520 39.520 38.553 0.967 RESID 25 (N): H 9.232 9.232 8.549 0.683 RESID 26 (V): N 116.322 116.322 118.735 -2.413 RESID 26 (V): HA 5.542 5.542 5.314 0.228 RESID 26 (V): CA 57.772 57.772 59.621 -1.849 RESID 26 (V): CB 35.270 35.270 34.782 0.488 RESID 26 (V): H 7.680 7.680 7.412 0.268 RESID 27 (D): N 117.000 117.000 125.728 -8.728 RESID 27 (D): HA 4.093 4.093 4.836 -0.743 RESID 27 (D): CA 50.962 50.962 53.221 -2.260 RESID 27 (D): H 7.500 7.500 8.114 -0.614 RESID 28 (D): N 112.540 112.540 124.521 -11.981 RESID 28 (D): HA 4.171 4.171 4.307 -0.136 RESID 28 (D): CA 56.298 56.298 56.276 0.021 RESID 28 (D): CB 40.084 40.084 40.910 -0.826 RESID 28 (D): H 7.922 7.922 8.972 -1.050 RESID 29 (D): N 115.319 115.319 116.904 -1.585 RESID 29 (D): HA 4.745 4.745 4.644 0.101 RESID 29 (D): CA 53.451 53.451 54.002 -0.551 RESID 29 (D): CB 42.004 42.004 41.462 0.542 RESID 29 (D): H 7.809 7.809 7.984 -0.175 RESID 30 (G): N 108.887 108.887 108.575 0.312 RESID 30 (G): CA 44.489 44.489 45.346 -0.857 RESID 30 (G): H 8.196 8.196 8.220 -0.024 RESID 31 (N): N 119.906 119.906 117.934 1.972 RESID 31 (N): HA 4.483 4.483 4.785 -0.302 RESID 31 (N): CA 53.201 53.201 51.856 1.345 RESID 31 (N): CB 37.611 37.611 39.611 -2.000 RESID 31 (N): H 8.643 8.643 8.107 0.536 RESID 32 (E): N 119.114 119.114 125.776 -6.662 RESID 32 (E): HA 3.899 3.899 4.245 -0.346 RESID 32 (E): CA 57.461 57.461 57.411 0.050 RESID 32 (E): H 8.525 8.525 8.904 -0.379 RESID 33 (L): N 126.117 126.117 124.002 2.115 RESID 33 (L): HA 4.609 4.609 4.320 0.289 RESID 33 (L): CA 52.925 52.925 55.390 -2.465 RESID 33 (L): CB 40.756 40.756 42.710 -1.954 RESID 33 (L): H 8.817 8.817 8.396 0.421 RESID 34 (G): N 108.970 108.970 106.826 2.144 RESID 34 (G): CA 44.989 44.989 45.246 -0.257 RESID 34 (G): H 8.228 8.228 7.757 0.471 RESID 35 (S): N 118.388 118.388 118.597 -0.209 RESID 35 (S): HA 5.465 5.465 4.426 1.039 RESID 35 (S): CA 57.205 57.205 58.309 -1.104 RESID 35 (S): CB 65.393 65.393 63.668 1.725 RESID 35 (S): H 8.776 8.776 8.339 0.437 RESID 36 (G): N 109.081 109.081 110.170 -1.089 RESID 36 (G): CA 45.485 45.485 43.380 2.105 RESID 36 (G): H 9.013 9.013 7.614 1.399 RESID 37 (I): N 121.560 121.560 119.009 2.551 RESID 37 (I): HA 5.104 5.104 4.638 0.466 RESID 37 (I): CA 58.122 58.122 59.193 -1.071 RESID 37 (I): CB 40.465 40.465 41.965 -1.500 RESID 37 (I): H 8.779 8.779 8.450 0.329 RESID 38 (M): N 128.553 128.553 123.318 5.235 RESID 38 (M): HA 5.735 5.735 4.818 0.917 RESID 38 (M): CA 53.008 53.008 53.599 -0.591 RESID 38 (M): CB 36.446 36.446 34.204 2.242 RESID 38 (M): H 9.827 9.827 9.384 0.443 RESID 39 (E): N 129.378 129.378 127.783 1.595 RESID 39 (E): HA 5.500 5.500 4.505 0.995 RESID 39 (E): CA 53.455 53.455 55.454 -1.999 RESID 39 (E): CB 34.536 34.536 29.757 4.779 RESID 39 (E): H 10.160 10.160 9.353 0.807 RESID 40 (L): N 127.174 127.174 129.626 -2.452 RESID 40 (L): HA 5.078 5.078 4.369 0.709 RESID 40 (L): CA 54.440 54.440 55.670 -1.230 RESID 40 (L): CB 42.013 42.013 42.325 -0.312 RESID 40 (L): H 8.334 8.334 8.716 -0.382 RESID 41 (T): N 115.971 115.971 116.471 -0.500 RESID 41 (T): HA 5.012 5.012 4.747 0.265 RESID 41 (T): CA 59.113 59.113 59.765 -0.652 RESID 41 (T): CB 69.295 69.295 71.158 -1.863 RESID 41 (T): H 8.682 8.682 8.049 0.633 RESID 42 (D): N 117.467 117.467 118.935 -1.468 RESID 42 (D): HA 4.615 4.615 4.221 0.394 RESID 42 (D): CA 56.692 56.692 57.376 -0.684 RESID 42 (D): CB 39.791 39.791 40.594 -0.803 RESID 42 (D): H 8.794 8.794 8.567 0.227 RESID 43 (T): N 104.010 104.010 105.808 -1.798 RESID 43 (T): HA 4.412 4.412 3.564 0.848 RESID 43 (T): CA 61.601 61.601 61.140 0.461 RESID 43 (T): CB 71.362 71.362 70.548 0.814 RESID 43 (T): H 7.763 7.763 7.307 0.456 RESID 44 (E): N 118.980 118.980 121.794 -2.814 RESID 44 (E): HA 4.170 4.170 5.061 -0.891 RESID 44 (E): CA 53.940 53.940 55.259 -1.319 RESID 44 (E): CB 33.487 33.487 33.419 0.068 RESID 44 (E): H 7.263 7.263 7.780 -0.517 RESID 45 (L): N 122.138 122.138 127.678 -5.540 RESID 45 (L): HA 4.972 4.972 4.646 0.326 RESID 45 (L): CA 53.721 53.721 54.901 -1.181 RESID 45 (L): CB 44.238 44.238 42.531 1.707 RESID 45 (L): H 8.314 8.314 9.368 -1.054 RESID 46 (I): N 124.244 124.244 127.005 -2.761 RESID 46 (I): HA 4.724 4.724 4.508 0.216 RESID 46 (I): CA 60.310 60.310 58.787 1.523 RESID 46 (I): CB 40.490 40.490 36.111 4.378 RESID 46 (I): H 9.154 9.154 9.196 -0.042 RESID 47 (L): N 127.510 127.510 130.955 -3.445 RESID 47 (L): HA 5.266 5.266 5.007 0.259 RESID 47 (L): CA 52.706 52.706 54.252 -1.546 RESID 47 (L): CB 45.736 45.736 43.400 2.337 RESID 47 (L): H 9.378 9.378 8.365 1.013 RESID 48 (Y): N 128.014 128.014 126.861 1.153 RESID 48 (Y): HA 5.034 5.034 4.747 0.287 RESID 48 (Y): CA 56.437 56.437 56.175 0.262 RESID 48 (Y): CB 38.791 38.791 36.972 1.819 RESID 48 (Y): H 9.724 9.724 8.929 0.795 RESID 49 (T): N 115.097 115.097 116.923 -1.826 RESID 49 (T): HA 4.813 4.813 4.496 0.317 RESID 49 (T): CA 60.349 60.349 61.082 -0.733 RESID 49 (T): CB 70.967 70.967 70.334 0.633 RESID 49 (T): H 8.659 8.659 7.827 0.832 RESID 50 (R): N 120.411 120.411 120.284 0.127 RESID 50 (R): HA 4.199 4.199 4.223 -0.024 RESID 50 (R): CA 57.447 57.447 58.619 -1.172 RESID 50 (R): CB 29.774 29.774 29.994 -0.220 RESID 50 (R): H 8.649 8.649 8.849 -0.200 RESID 51 (K): N 117.579 117.579 117.784 -0.205 RESID 51 (K): HA 4.163 4.163 4.510 -0.347 RESID 51 (K): CA 56.678 56.678 56.192 0.486 RESID 51 (K): CB 31.357 31.357 32.497 -1.140 RESID 51 (K): H 8.406 8.406 8.201 0.205 RESID 52 (R): N 116.662 116.662 121.026 -4.364 RESID 52 (R): HA 4.442 4.442 4.345 0.097 RESID 52 (R): CA 55.305 55.305 56.550 -1.245 RESID 52 (R): CB 30.750 30.750 30.796 -0.046 RESID 52 (R): H 7.973 7.973 7.886 0.087 RESID 53 (D): N 119.760 119.760 116.357 3.403 RESID 53 (D): HA 4.760 4.760 4.450 0.310 RESID 53 (D): CA 53.891 53.891 54.549 -0.658 RESID 53 (D): CB 41.007 41.007 41.072 -0.064 RESID 53 (D): H 8.066 8.066 7.934 0.132 RESID 54 (S): N 116.756 116.756 116.610 0.146 RESID 54 (S): HA 4.891 4.891 4.164 0.727 RESID 54 (S): CA 57.072 57.072 59.458 -2.386 RESID 54 (S): CB 64.473 64.473 61.592 2.881 RESID 54 (S): H 8.477 8.477 8.300 0.177 RESID 55 (V): N 122.716 122.716 125.501 -2.785 RESID 55 (V): HA 3.948 3.948 3.868 0.080 RESID 55 (V): CA 60.456 60.456 63.290 -2.834 RESID 55 (V): CB 33.538 33.538 32.511 1.027 RESID 55 (V): H 8.334 8.334 9.030 -0.696 RESID 56 (K): N 121.568 121.568 119.705 1.863 RESID 56 (K): HA 5.271 5.271 4.921 0.350 RESID 56 (K): CA 53.691 53.691 53.993 -0.302 RESID 56 (K): CB 35.803 35.803 34.809 0.994 RESID 56 (K): H 7.501 7.501 8.263 -0.762 RESID 57 (W): N 123.638 123.638 123.896 -0.258 RESID 57 (W): HA 4.665 4.665 4.833 -0.168 RESID 57 (W): CA 57.762 57.762 56.052 1.710 RESID 57 (W): CB 31.550 31.550 30.773 0.777 RESID 57 (W): H 9.453 9.453 8.720 0.733 RESID 58 (H): N 125.312 125.312 126.548 -1.236 RESID 58 (H): HA 4.539 4.539 5.126 -0.587 RESID 58 (H): CA 57.184 57.184 57.337 -0.153 RESID 58 (H): CB 30.325 30.325 31.279 -0.954 RESID 58 (H): H 9.024 9.024 8.928 0.096 RESID 59 (Y): N 126.691 126.691 126.094 0.597 RESID 59 (Y): HA 4.352 4.352 4.261 0.091 RESID 59 (Y): CA 59.699 59.699 59.831 -0.132 RESID 59 (Y): CB 36.527 36.527 38.234 -1.708 RESID 59 (Y): H 8.079 8.079 8.839 -0.760 RESID 60 (L): N 114.859 114.859 118.740 -3.881 RESID 60 (L): HA 4.237 4.237 4.419 -0.182 RESID 60 (L): CA 56.099 56.099 55.110 0.989 RESID 60 (L): CB 40.554 40.554 40.674 -0.120 RESID 60 (L): H 9.307 9.307 8.021 1.286 RESID 61 (C): N 114.415 114.415 117.585 -3.170 RESID 61 (C): HA 5.246 5.246 4.539 0.707 RESID 61 (C): CA 57.433 57.433 59.291 -1.858 RESID 61 (C): CB 28.066 28.066 29.742 -1.676 RESID 61 (C): H 8.421 8.421 7.796 0.625 RESID 62 (L): N 122.413 122.413 123.509 -1.096 RESID 62 (L): HA 4.747 4.747 4.268 0.479 RESID 62 (L): CA 54.438 54.438 56.268 -1.830 RESID 62 (L): CB 41.039 41.039 40.119 0.920 RESID 62 (L): H 7.702 7.702 7.495 0.206 RESID 63 (R): N 122.839 122.839 123.129 -0.290 RESID 63 (R): H 9.301 9.301 9.045 0.256 RESID 64 (R): N 111.512 111.512 117.736 -6.224 RESID 64 (R): HA 5.486 5.486 4.646 0.840 RESID 64 (R): CA 53.645 53.645 55.252 -1.607 RESID 64 (R): CB 35.005 35.005 31.850 3.155 RESID 64 (R): H 7.457 7.457 7.639 -0.182 RESID 65 (Y): N 115.127 115.127 120.071 -4.944 RESID 65 (Y): HA 5.540 5.540 5.141 0.399 RESID 65 (Y): CA 56.189 56.189 55.290 0.899 RESID 65 (Y): CB 39.514 39.514 40.860 -1.346 RESID 65 (Y): H 8.340 8.340 8.442 -0.102 RESID 66 (G): N 104.938 104.938 108.780 -3.842 RESID 66 (G): CA 45.900 45.900 43.541 2.359 RESID 66 (G): H 8.950 8.950 8.646 0.304 RESID 67 (Y): N 117.143 117.143 119.777 -2.634 RESID 67 (Y): HA 5.562 5.562 5.521 0.041 RESID 67 (Y): CA 55.485 55.485 56.798 -1.313 RESID 67 (Y): CB 43.347 43.347 41.519 1.828 RESID 67 (Y): H 8.022 8.022 7.907 0.115 RESID 68 (D): N 119.290 119.290 128.361 -9.071 RESID 68 (D): HA 3.830 3.830 4.094 -0.264 RESID 68 (D): CA 55.442 55.442 53.412 2.030 RESID 68 (D): CB 46.016 46.016 42.293 3.723 RESID 68 (D): H 8.656 8.656 9.067 -0.411 RESID 69 (S): N 119.561 119.561 123.390 -3.829 RESID 69 (S): HA 4.040 4.040 4.161 -0.121 RESID 69 (S): CB 59.170 59.170 61.970 -2.800 RESID 69 (S): H 8.957 8.957 8.593 0.364 RESID 70 (N): N 119.438 119.438 113.706 5.732 RESID 70 (N): HA 5.132 5.132 4.536 0.596 RESID 70 (N): CA 51.988 51.988 54.394 -2.406 RESID 70 (N): CB 37.278 37.278 37.164 0.114 RESID 70 (N): H 8.502 8.502 8.790 -0.288 RESID 71 (L): N 120.481 120.481 119.224 1.257 RESID 71 (L): HA 5.565 5.565 4.901 0.664 RESID 71 (L): CA 53.451 53.451 53.782 -0.331 RESID 71 (L): CB 45.736 45.736 44.122 1.614 RESID 71 (L): H 8.807 8.807 7.370 1.437 RESID 72 (F): N 120.815 120.815 127.157 -6.342 RESID 72 (F): HA 5.527 5.527 5.423 0.104 RESID 72 (F): CA 55.184 55.184 55.366 -0.182 RESID 72 (F): CB 43.863 43.863 42.670 1.193 RESID 72 (F): H 9.439 9.439 9.654 -0.215 RESID 73 (S): N 120.270 120.270 118.763 1.507 RESID 73 (S): HA 5.387 5.387 4.401 0.986 RESID 73 (S): CA 54.994 54.994 55.142 -0.149 RESID 73 (S): CB 66.409 66.409 65.694 0.715 RESID 73 (S): H 8.597 8.597 8.083 0.514 RESID 74 (F): N 117.157 117.157 116.550 0.607 RESID 74 (F): HA 5.261 5.261 5.322 -0.061 RESID 74 (F): CA 55.699 55.699 55.821 -0.122 RESID 74 (F): CB 41.903 41.903 41.437 0.466 RESID 74 (F): H 8.050 8.050 7.894 0.156 RESID 75 (E): HA 5.736 5.736 5.050 0.686 RESID 75 (E): CA 51.709 51.709 54.575 -2.866 RESID 75 (E): CB 31.820 31.820 31.335 0.485 RESID 76 (S): N 123.656 123.656 123.032 0.624 RESID 76 (S): HA 5.243 5.243 5.298 -0.055 RESID 76 (S): CA 56.906 56.906 57.147 -0.241 RESID 76 (S): CB 67.886 67.886 64.610 3.276 RESID 76 (S): H 9.930 9.930 8.530 1.400 RESID 77 (G): N 105.906 105.906 112.764 -6.858 RESID 77 (G): CA 45.000 45.000 45.366 -0.366 RESID 77 (G): H 8.939 8.939 8.895 0.044 RESID 78 (R): N 114.676 114.676 120.973 -6.297 RESID 78 (R): HA 4.017 4.017 4.529 -0.512 RESID 78 (R): H 9.680 9.680 7.763 1.917 RESID 79 (R): N 121.801 121.801 120.149 1.652 RESID 79 (R): HA 4.573 4.573 4.168 0.405 RESID 79 (R): CA 54.928 54.928 56.790 -1.862 RESID 79 (R): CB 27.070 27.070 30.773 -3.703 RESID 79 (R): H 9.389 9.389 8.459 0.930 RESID 80 (C): N 113.901 113.901 119.055 -5.154 RESID 80 (C): HA 4.888 4.888 4.570 0.318 RESID 80 (C): CA 55.965 55.965 56.611 -0.646 RESID 80 (C): CB 29.598 29.598 31.381 -1.783 RESID 80 (C): H 7.994 7.994 7.910 0.084 RESID 81 (Q): N 122.839 122.839 120.258 2.581 RESID 81 (Q): HA 4.096 4.096 4.023 0.073 RESID 81 (Q): CA 58.939 58.939 58.674 0.265 RESID 81 (Q): CB 28.340 28.340 28.987 -0.647 RESID 81 (Q): H 8.950 8.950 8.658 0.292 RESID 82 (T): N 107.297 107.297 110.703 -3.406 RESID 82 (T): HA 4.207 4.207 4.383 -0.176 RESID 82 (T): CA 63.147 63.147 61.794 1.353 RESID 82 (T): CB 70.591 70.591 68.662 1.929 RESID 82 (T): H 8.345 8.345 7.999 0.346 RESID 83 (G): N 112.681 112.681 110.229 2.452 RESID 83 (G): CA 43.994 43.994 44.557 -0.563 RESID 83 (G): H 7.820 7.820 7.884 -0.064 RESID 84 (Q): N 119.972 119.972 122.676 -2.704 RESID 84 (Q): H 8.622 8.622 8.494 0.128 RESID 85 (G): N 111.040 111.040 107.564 3.476 RESID 85 (G): H 8.056 8.056 7.856 0.200 RESID 86 (I): N 121.645 121.645 123.002 -1.357 RESID 86 (I): HA 4.286 4.286 4.274 0.012 RESID 86 (I): CA 60.162 60.162 60.793 -0.631 RESID 86 (I): CB 38.542 38.542 35.677 2.865 RESID 86 (I): H 8.021 8.021 8.364 -0.343 RESID 87 (F): N 123.890 123.890 129.923 -6.033 RESID 87 (F): HA 4.626 4.626 4.559 0.067 RESID 87 (F): CA 54.944 54.944 54.708 0.236 RESID 87 (F): CB 42.003 42.003 41.685 0.318 RESID 87 (F): H 8.476 8.476 8.902 -0.426 RESID 88 (A): N 124.824 124.824 128.888 -4.064 RESID 88 (A): HA 5.281 5.281 4.070 1.211 RESID 88 (A): CA 50.204 50.204 49.558 0.646 RESID 88 (A): CB 22.335 22.335 21.321 1.014 RESID 88 (A): H 9.149 9.149 8.033 1.116 RESID 89 (F): N 118.047 118.047 118.373 -0.326 RESID 89 (F): HA 5.445 5.445 4.885 0.560 RESID 89 (F): CA 55.705 55.705 55.721 -0.016 RESID 89 (F): CB 43.496 43.496 42.850 0.646 RESID 89 (F): H 9.423 9.423 8.927 0.496 RESID 90 (K): N 122.937 122.937 125.561 -2.624 RESID 90 (K): HA 5.505 5.505 4.659 0.846 RESID 90 (K): CA 54.828 54.828 56.234 -1.406 RESID 90 (K): CB 34.013 34.013 31.625 2.389 RESID 90 (K): H 9.943 9.943 9.224 0.719 RESID 91 (C): N 126.115 126.115 122.994 3.121 RESID 91 (C): HA 4.753 4.753 4.660 0.093 RESID 91 (C): CA 58.175 58.175 57.027 1.148 RESID 91 (C): CB 28.809 28.809 28.997 -0.188 RESID 91 (C): H 9.689 9.689 8.163 1.526 RESID 92 (A): HA 4.431 4.431 4.078 0.353 RESID 92 (A): CA 54.710 54.710 54.353 0.357 RESID 92 (A): CB 17.863 17.863 18.593 -0.730 RESID 93 (R): N 117.248 117.248 118.010 -0.762 RESID 93 (R): HA 5.012 5.012 4.222 0.790 RESID 93 (R): CA 53.957 53.957 53.639 0.318 RESID 93 (R): CB 30.803 30.803 27.416 3.387 RESID 93 (R): H 7.964 7.964 7.954 0.010 RESID 94 (A): N 122.369 122.369 124.324 -1.955 RESID 94 (A): HA 3.523 3.523 3.973 -0.450 RESID 94 (A): CA 55.971 55.971 56.409 -0.438 RESID 94 (A): CB 18.096 18.096 18.797 -0.701 RESID 94 (A): H 7.310 7.310 8.236 -0.926 RESID 95 (E): N 116.205 116.205 118.080 -1.875 RESID 95 (E): HA 2.480 2.480 2.814 -0.334 RESID 95 (E): CA 58.696 58.696 59.072 -0.376 RESID 95 (E): CB 29.061 29.061 27.691 1.370 RESID 95 (E): H 8.376 8.376 8.563 -0.187 RESID 96 (E): N 119.188 119.188 120.359 -1.171 RESID 96 (E): HA 3.967 3.967 4.027 -0.060 RESID 96 (E): CA 58.900 58.900 58.471 0.429 RESID 96 (E): CB 30.030 30.030 29.114 0.916 RESID 96 (E): H 7.418 7.418 7.849 -0.431 RESID 97 (L): N 123.654 123.654 120.706 2.948 RESID 97 (L): HA 3.014 3.014 4.114 -1.100 RESID 97 (L): CA 58.719 58.719 58.376 0.343 RESID 97 (L): CB 41.013 41.013 41.893 -0.880 RESID 97 (L): H 7.847 7.847 8.544 -0.697 RESID 98 (F): N 118.746 118.746 119.408 -0.662 RESID 98 (F): HA 3.793 3.793 4.318 -0.525 RESID 98 (F): CA 61.696 61.696 61.536 0.160 RESID 98 (F): H 8.076 8.076 9.132 -1.056 RESID 99 (N): N 117.017 117.017 118.822 -1.805 RESID 99 (N): HA 4.220 4.220 4.233 -0.013 RESID 99 (N): CA 55.466 55.466 55.704 -0.238 RESID 99 (N): CB 37.281 37.281 38.183 -0.902 RESID 99 (N): H 8.622 8.622 8.299 0.323 RESID 100 (M): N 121.914 121.914 120.133 1.781 RESID 100 (M): HA 4.061 4.061 4.235 -0.174 RESID 100 (M): CA 58.699 58.699 59.050 -0.350 RESID 100 (M): CB 32.048 32.048 32.587 -0.539 RESID 100 (M): H 8.316 8.316 8.525 -0.209 RESID 101 (L): N 121.094 121.094 120.064 1.030 RESID 101 (L): HA 3.580 3.580 4.077 -0.497 RESID 101 (L): CA 57.426 57.426 58.111 -0.685 RESID 101 (L): CB 41.100 41.100 41.420 -0.320 RESID 101 (L): H 8.047 8.047 8.611 -0.564 RESID 102 (Q): N 116.417 116.417 117.205 -0.788 RESID 102 (Q): HA 3.914 3.914 4.092 -0.178 RESID 102 (Q): CA 58.446 58.446 58.774 -0.328 RESID 102 (Q): CB 28.687 28.687 28.422 0.265 RESID 102 (Q): H 8.195 8.195 8.380 -0.185 RESID 103 (E): N 119.096 119.096 120.242 -1.146 RESID 103 (E): HA 3.908 3.908 4.030 -0.122 RESID 103 (E): CA 58.917 58.917 58.716 0.201 RESID 103 (E): CB 29.061 29.061 29.463 -0.402 RESID 103 (E): H 7.635 7.635 8.323 -0.688 RESID 104 (I): N 120.803 120.803 121.304 -0.501 RESID 104 (I): HA 3.601 3.601 4.101 -0.500 RESID 104 (I): CA 64.710 64.710 65.344 -0.634 RESID 104 (I): CB 38.050 38.050 38.113 -0.063 RESID 104 (I): H 7.965 7.965 8.717 -0.752 RESID 105 (M): N 117.016 117.016 115.946 1.070 RESID 105 (M): HA 4.020 4.020 4.223 -0.203 RESID 105 (M): CA 57.384 57.384 58.948 -1.564 RESID 105 (M): H 8.145 8.145 8.494 -0.349 RESID 106 (Q): N 116.150 116.150 115.138 1.012 RESID 106 (Q): HA 4.203 4.203 4.331 -0.128 RESID 106 (Q): CA 56.641 56.641 57.202 -0.561 RESID 106 (Q): CB 28.113 28.113 29.455 -1.342 RESID 106 (Q): H 7.930 7.930 8.136 -0.206 RESID 107 (N): N 117.360 117.360 113.751 3.609 RESID 107 (N): HA 4.720 4.720 4.845 -0.125 RESID 107 (N): CA 53.497 53.497 53.172 0.325 RESID 107 (N): CB 38.559 38.559 39.611 -1.052 RESID 107 (N): H 7.872 7.872 7.777 0.095 RESID 108 (N): N 118.611 118.611 118.215 0.396 RESID 108 (N): HA 4.760 4.760 4.917 -0.157 RESID 108 (N): CA 52.700 52.700 53.611 -0.911 RESID 108 (N): CB 38.518 38.518 40.861 -2.343 RESID 108 (N): H 8.144 8.144 8.258 -0.114 RESID 109 (S): N 115.704 115.704 112.323 3.381 RESID 109 (S): HA 4.519 4.519 4.071 0.448 RESID 109 (S): CA 57.700 57.700 60.783 -3.083 RESID 109 (S): CB 63.150 63.150 62.833 0.317 RESID 109 (S): H 8.215 8.215 8.418 -0.203 RESID 110 (I): N 121.954 121.954 120.979 0.975 RESID 110 (I): HA 4.212 4.212 3.728 0.484 RESID 110 (I): CA 60.886 60.886 62.422 -1.536 RESID 110 (I): CB 38.235 38.235 37.212 1.023 RESID 110 (I): H 8.061 8.061 7.900 0.161 RESID 111 (N): N 122.386 122.386 123.569 -1.183 RESID 111 (N): HA 4.782 4.782 4.995 -0.213 RESID 111 (N): CA 52.734 52.734 52.664 0.070 RESID 111 (N): CB 38.800 38.800 41.643 -2.843 RESID 111 (N): H 8.376 8.376 8.180 0.196 RESID 112 (V): N 120.830 120.830 121.826 -0.996 RESID 112 (V): HA 4.185 4.185 4.124 0.061 RESID 112 (V): CA 61.660 61.660 63.324 -1.664 RESID 112 (V): CB 32.330 32.330 31.954 0.376 RESID 112 (V): H 8.067 8.067 8.416 -0.349 RESID 113 (V): N 124.249 124.249 117.422 6.827 RESID 113 (V): HA 4.115 4.115 4.187 -0.072 RESID 113 (V): CA 61.450 61.450 61.678 -0.228 RESID 113 (V): CB 32.345 32.345 33.689 -1.344 RESID 113 (V): H 8.167 8.167 7.285 0.882 RESID 114 (E): N 125.288 125.288 119.048 6.240 RESID 114 (E): HA 4.309 4.309 4.093 0.216 RESID 114 (E): CA 55.690 55.690 57.223 -1.533 RESID 114 (E): CB 30.050 30.050 28.924 1.126 RESID 114 (E): H 8.405 8.405 8.332 0.073 RESID 115 (E): N 123.990 123.990 120.032 3.958 RESID 115 (E): HA 4.563 4.563 4.444 0.119 RESID 115 (E): CA 53.725 53.725 54.987 -1.262 RESID 115 (E): CB 29.435 29.435 29.857 -0.422 RESID 115 (E): H 8.392 8.392 8.270 0.122 RESID 116 (P): HA 4.430 4.430 4.454 -0.024 RESID 116 (P): CA 62.670 62.670 62.472 0.198 RESID 116 (P): CB 31.655 31.655 30.802 0.853 RESID 117 (V): N 121.339 121.339 116.308 5.031 RESID 117 (V): HA 4.076 4.076 3.676 0.400 RESID 117 (V): CA 61.990 61.990 63.137 -1.147 RESID 117 (V): CB 31.820 31.820 31.413 0.407 RESID 117 (V): H 8.266 8.266 7.671 0.595 RESID 118 (V): N 124.762 124.762 127.361 -2.599 RESID 118 (V): HA 4.116 4.116 3.861 0.255 RESID 118 (V): H 8.202 8.202 8.579 -0.377 RESID 119 (E): N 125.304 125.304 127.363 -2.059 RESID 119 (E): H 8.479 8.479 8.594 -0.115 RESID 120 (R): HA 4.395 4.395 4.233 0.162 RESID 120 (R): CA 55.350 55.350 57.746 -2.396 RESID 120 (R): CB 30.565 30.565 30.611 -0.046 RESID 121 (N): N 120.465 120.465 113.191 7.274 RESID 121 (N): HA 4.754 4.754 4.595 0.159 RESID 121 (N): H 8.536 8.536 8.331 0.205 N HA C CA CB H RESID 10 (M): 2.322 0.022 ----- -2.008 -0.976 0.265 RESID 11 (D): 6.782 -0.051 ----- 0.490 -0.411 0.062 RESID 12 (T): -0.120 -0.002 ----- -0.155 1.442 0.133 RESID 13 (V): -0.651 0.370 ----- -0.607 0.928 0.552 RESID 14 (P): ----- -0.280 ----- 0.935 -1.087 ----- RESID 15 (D): 3.133 0.132 ----- -2.241 -0.656 -0.057 RESID 16 (N): 3.522 -0.057 ----- -0.263 -2.885 0.118 RESID 17 (H): 2.033 -0.404 ----- 1.139 -0.251 0.253 RESID 18 (R): 4.407 0.018 ----- -1.287 -0.301 -0.566 RESID 19 (N): 1.127 0.477 ----- -1.197 -1.113 0.946 RESID 20 (K): -3.404 1.222 ----- -0.426 3.959 0.893 RESID 21 (F): -7.698 -0.103 ----- 1.491 0.652 1.265 RESID 22 (K): -2.009 0.341 ----- 0.700 0.202 0.295 RESID 23 (V): -0.743 1.179 ----- -0.820 2.427 0.704 RESID 24 (I): 1.235 0.313 ----- 0.464 1.690 0.632 RESID 25 (N): 0.158 -0.238 ----- 0.465 0.967 0.683 RESID 26 (V): -2.413 0.228 ----- -1.849 0.488 0.268 RESID 27 (D): -8.728 -0.743 ----- -2.260 ----- -0.614 RESID 28 (D): -11.981 -0.136 ----- 0.021 -0.826 -1.050 RESID 29 (D): -1.585 0.101 ----- -0.551 0.542 -0.175 RESID 30 (G): 0.312 ----- ----- -0.857 ----- -0.024 RESID 31 (N): 1.972 -0.302 ----- 1.345 -2.000 0.536 RESID 32 (E): -6.662 -0.346 ----- 0.050 ----- -0.379 RESID 33 (L): 2.115 0.289 ----- -2.465 -1.954 0.421 RESID 34 (G): 2.144 ----- ----- -0.257 ----- 0.471 RESID 35 (S): -0.209 1.039 ----- -1.104 1.725 0.437 RESID 36 (G): -1.089 ----- ----- 2.105 ----- 1.399 RESID 37 (I): 2.551 0.466 ----- -1.071 -1.500 0.329 RESID 38 (M): 5.235 0.917 ----- -0.591 2.242 0.443 RESID 39 (E): 1.595 0.995 ----- -1.999 4.779 0.807 RESID 40 (L): -2.452 0.709 ----- -1.230 -0.312 -0.382 RESID 41 (T): -0.500 0.265 ----- -0.652 -1.863 0.633 RESID 42 (D): -1.468 0.394 ----- -0.684 -0.803 0.227 RESID 43 (T): -1.798 0.848 ----- 0.461 0.814 0.456 RESID 44 (E): -2.814 -0.891 ----- -1.319 0.068 -0.517 RESID 45 (L): -5.540 0.326 ----- -1.181 1.707 -1.054 RESID 46 (I): -2.761 0.216 ----- 1.523 4.378 -0.042 RESID 47 (L): -3.445 0.259 ----- -1.546 2.337 1.013 RESID 48 (Y): 1.153 0.287 ----- 0.262 1.819 0.795 RESID 49 (T): -1.826 0.317 ----- -0.733 0.633 0.832 RESID 50 (R): 0.127 -0.024 ----- -1.172 -0.220 -0.200 RESID 51 (K): -0.205 -0.347 ----- 0.486 -1.140 0.205 RESID 52 (R): -4.364 0.097 ----- -1.245 -0.046 0.087 RESID 53 (D): 3.403 0.310 ----- -0.658 -0.064 0.132 RESID 54 (S): 0.146 0.727 ----- -2.386 2.881 0.177 RESID 55 (V): -2.785 0.080 ----- -2.834 1.027 -0.696 RESID 56 (K): 1.863 0.350 ----- -0.302 0.994 -0.762 RESID 57 (W): -0.258 -0.168 ----- 1.710 0.777 0.733 RESID 58 (H): -1.236 -0.587 ----- -0.153 -0.954 0.096 RESID 59 (Y): 0.597 0.091 ----- -0.132 -1.708 -0.760 RESID 60 (L): -3.881 -0.182 ----- 0.989 -0.120 1.286 RESID 61 (C): -3.170 0.707 ----- -1.858 -1.676 0.625 RESID 62 (L): -1.096 0.479 ----- -1.830 0.920 0.206 RESID 63 (R): -0.290 ----- ----- ----- ----- 0.256 RESID 64 (R): -6.224 0.840 ----- -1.607 3.155 -0.182 RESID 65 (Y): -4.944 0.399 ----- 0.899 -1.346 -0.102 RESID 66 (G): -3.842 ----- ----- 2.359 ----- 0.304 RESID 67 (Y): -2.634 0.041 ----- -1.313 1.828 0.115 RESID 68 (D): -9.071 -0.264 ----- 2.030 3.723 -0.411 RESID 69 (S): -3.829 -0.121 ----- ----- -2.800 0.364 RESID 70 (N): 5.732 0.596 ----- -2.406 0.114 -0.288 RESID 71 (L): 1.257 0.664 ----- -0.331 1.614 1.437 RESID 72 (F): -6.342 0.104 ----- -0.182 1.193 -0.215 RESID 73 (S): 1.507 0.986 ----- -0.149 0.715 0.514 RESID 74 (F): 0.607 -0.061 ----- -0.122 0.466 0.156 RESID 75 (E): ----- 0.686 ----- -2.866 0.485 ----- RESID 76 (S): 0.624 -0.055 ----- -0.241 3.276 1.400 RESID 77 (G): -6.858 ----- ----- -0.366 ----- 0.044 RESID 78 (R): -6.297 -0.512 ----- ----- ----- 1.917 RESID 79 (R): 1.652 0.405 ----- -1.862 -3.703 0.930 RESID 80 (C): -5.154 0.318 ----- -0.646 -1.783 0.084 RESID 81 (Q): 2.581 0.073 ----- 0.265 -0.647 0.292 RESID 82 (T): -3.406 -0.176 ----- 1.353 1.929 0.346 RESID 83 (G): 2.452 ----- ----- -0.563 ----- -0.064 RESID 84 (Q): -2.704 ----- ----- ----- ----- 0.128 RESID 85 (G): 3.476 ----- ----- ----- ----- 0.200 RESID 86 (I): -1.357 0.012 ----- -0.631 2.865 -0.343 RESID 87 (F): -6.033 0.067 ----- 0.236 0.318 -0.426 RESID 88 (A): -4.064 1.211 ----- 0.646 1.014 1.116 RESID 89 (F): -0.326 0.560 ----- -0.016 0.646 0.496 RESID 90 (K): -2.624 0.846 ----- -1.406 2.389 0.719 RESID 91 (C): 3.121 0.093 ----- 1.148 -0.188 1.526 RESID 92 (A): ----- 0.353 ----- 0.357 -0.730 ----- RESID 93 (R): -0.762 0.790 ----- 0.318 3.387 0.010 RESID 94 (A): -1.955 -0.450 ----- -0.438 -0.701 -0.926 RESID 95 (E): -1.875 -0.334 ----- -0.376 1.370 -0.187 RESID 96 (E): -1.171 -0.060 ----- 0.429 0.916 -0.431 RESID 97 (L): 2.948 -1.100 ----- 0.343 -0.880 -0.697 RESID 98 (F): -0.662 -0.525 ----- 0.160 ----- -1.056 RESID 99 (N): -1.805 -0.013 ----- -0.238 -0.902 0.323 RESID 100 (M): 1.781 -0.174 ----- -0.350 -0.539 -0.209 RESID 101 (L): 1.030 -0.497 ----- -0.685 -0.320 -0.564 RESID 102 (Q): -0.788 -0.178 ----- -0.328 0.265 -0.185 RESID 103 (E): -1.146 -0.122 ----- 0.201 -0.402 -0.688 RESID 104 (I): -0.501 -0.500 ----- -0.634 -0.063 -0.752 RESID 105 (M): 1.070 -0.203 ----- -1.564 ----- -0.349 RESID 106 (Q): 1.012 -0.128 ----- -0.561 -1.342 -0.206 RESID 107 (N): 3.609 -0.125 ----- 0.325 -1.052 0.095 RESID 108 (N): 0.396 -0.157 ----- -0.911 -2.343 -0.114 RESID 109 (S): 3.381 0.448 ----- -3.083 0.317 -0.203 RESID 110 (I): 0.975 0.484 ----- -1.536 1.023 0.161 RESID 111 (N): -1.183 -0.213 ----- 0.070 -2.843 0.196 RESID 112 (V): -0.996 0.061 ----- -1.664 0.376 -0.349 RESID 113 (V): 6.827 -0.072 ----- -0.228 -1.344 0.882 RESID 114 (E): 6.240 0.216 ----- -1.533 1.126 0.073 RESID 115 (E): 3.958 0.119 ----- -1.262 -0.422 0.122 RESID 116 (P): ----- -0.024 ----- 0.198 0.853 ----- RESID 117 (V): 5.031 0.400 ----- -1.147 0.407 0.595 RESID 118 (V): -2.599 0.255 ----- ----- ----- -0.377 RESID 119 (E): -2.059 ----- ----- ----- ----- -0.115 RESID 120 (R): ----- 0.162 ----- -2.396 -0.046 ----- RESID 121 (N): 7.274 0.159 ----- ----- ----- 0.205 DATA CS_STAT_INFO N RMS: 3.595 ppm Count: 107 Average Difference: 0.597 +/- 3.562 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 117 Average Difference: -0.132 +/- 0.476 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 105 Average Difference: 0.476 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.673 ppm Count: 96 Average Difference: -0.311 +/- 1.652 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 107 Average Difference: -0.165 +/- 0.594 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.820 -0.201 RESID 9 (H): CA 56.148 56.148 55.888 0.260 RESID 9 (H): CB 29.609 29.609 30.419 -0.810 RESID 10 (M): N 120.964 120.964 119.636 1.328 RESID 10 (M): HA 4.395 4.395 4.055 0.340 RESID 10 (M): CA 55.153 55.153 57.820 -2.667 RESID 10 (M): CB 32.293 32.293 31.669 0.624 RESID 10 (M): H 8.274 8.274 9.049 -0.775 RESID 11 (D): N 120.989 120.989 119.513 1.476 RESID 11 (D): HA 4.746 4.746 4.923 -0.177 RESID 11 (D): CA 54.200 54.200 53.889 0.311 RESID 11 (D): CB 40.200 40.200 41.633 -1.433 RESID 11 (D): H 8.281 8.281 8.130 0.151 RESID 12 (T): N 113.244 113.244 113.455 -0.211 RESID 12 (T): HA 4.312 4.312 4.277 0.035 RESID 12 (T): CA 61.218 61.218 62.530 -1.312 RESID 12 (T): CB 69.316 69.316 68.605 0.711 RESID 12 (T): H 7.979 7.979 7.783 0.196 RESID 13 (V): N 123.579 123.579 128.839 -5.260 RESID 13 (V): HA 4.404 4.404 4.349 0.055 RESID 13 (V): CA 59.234 59.234 59.839 -0.605 RESID 13 (V): CB 32.299 32.299 33.164 -0.865 RESID 13 (V): H 8.021 8.021 7.938 0.083 RESID 14 (P): HA 4.427 4.427 4.379 0.048 RESID 14 (P): CA 62.900 62.900 64.795 -1.895 RESID 14 (P): CB 31.790 31.790 32.419 -0.629 RESID 15 (D): N 120.556 120.556 113.817 6.739 RESID 15 (D): HA 4.452 4.452 4.556 -0.104 RESID 15 (D): CA 54.421 54.421 54.276 0.145 RESID 15 (D): CB 40.558 40.558 41.249 -0.691 RESID 15 (D): H 8.471 8.471 8.440 0.031 RESID 16 (N): N 116.991 116.991 114.775 2.216 RESID 16 (N): HA 4.604 4.604 4.840 -0.236 RESID 16 (N): CA 52.282 52.282 52.406 -0.124 RESID 16 (N): CB 37.731 37.731 39.424 -1.693 RESID 16 (N): H 8.111 8.111 7.856 0.255 RESID 17 (H): N 119.335 119.335 116.009 3.326 RESID 17 (H): HA 4.412 4.412 4.164 0.248 RESID 17 (H): CA 56.436 56.436 59.145 -2.709 RESID 17 (H): CB 30.009 30.009 27.788 2.221 RESID 17 (H): H 8.014 8.014 8.278 -0.264 RESID 18 (R): N 122.269 122.269 122.063 0.206 RESID 18 (R): HA 3.983 3.983 4.070 -0.087 RESID 18 (R): CA 57.419 57.419 57.708 -0.289 RESID 18 (R): CB 29.781 29.781 30.138 -0.357 RESID 18 (R): H 8.209 8.209 8.325 -0.116 RESID 19 (N): N 114.495 114.495 115.138 -0.643 RESID 19 (N): HA 4.715 4.715 4.340 0.375 RESID 19 (N): CA 52.723 52.723 53.922 -1.199 RESID 19 (N): CB 38.034 38.034 39.183 -1.149 RESID 19 (N): H 8.565 8.565 7.456 1.109 RESID 20 (K): N 117.932 117.932 121.086 -3.154 RESID 20 (K): HA 5.257 5.257 4.221 1.036 RESID 20 (K): CA 54.736 54.736 55.684 -0.947 RESID 20 (K): CB 35.015 35.015 31.115 3.900 RESID 20 (K): H 7.040 7.040 7.454 -0.414 RESID 21 (F): N 120.620 120.620 127.457 -6.837 RESID 21 (F): HA 4.509 4.509 4.583 -0.074 RESID 21 (F): CA 55.921 55.921 54.751 1.170 RESID 21 (F): CB 42.198 42.198 42.231 -0.033 RESID 21 (F): H 9.389 9.389 8.138 1.251 RESID 22 (K): N 125.637 125.637 125.840 -0.203 RESID 22 (K): HA 4.737 4.737 4.628 0.109 RESID 22 (K): CA 56.972 56.972 55.235 1.737 RESID 22 (K): CB 31.306 31.306 31.634 -0.329 RESID 22 (K): H 9.258 9.258 8.863 0.395 RESID 23 (V): N 118.282 118.282 118.852 -0.570 RESID 23 (V): HA 5.627 5.627 4.439 1.188 RESID 23 (V): CA 58.385 58.385 59.405 -1.020 RESID 23 (V): CB 36.516 36.516 33.903 2.613 RESID 23 (V): H 8.672 8.672 7.876 0.796 RESID 24 (I): N 120.397 120.397 118.796 1.601 RESID 24 (I): HA 4.813 4.813 4.522 0.291 RESID 24 (I): CA 60.161 60.161 60.002 0.159 RESID 24 (I): CB 42.068 42.068 40.472 1.596 RESID 24 (I): H 8.824 8.824 8.111 0.713 RESID 25 (N): N 127.655 127.655 126.118 1.537 RESID 25 (N): HA 4.501 4.501 4.882 -0.381 RESID 25 (N): CA 54.201 54.201 52.985 1.216 RESID 25 (N): CB 39.520 39.520 38.592 0.929 RESID 25 (N): H 9.232 9.232 8.770 0.462 RESID 26 (V): N 116.322 116.322 116.126 0.196 RESID 26 (V): HA 5.542 5.542 5.239 0.303 RESID 26 (V): CA 57.772 57.772 59.555 -1.783 RESID 26 (V): CB 35.270 35.270 34.276 0.994 RESID 26 (V): H 7.680 7.680 7.427 0.253 RESID 27 (D): N 117.000 117.000 125.681 -8.681 RESID 27 (D): HA 4.093 4.093 4.956 -0.863 RESID 27 (D): CA 50.962 50.962 52.961 -1.999 RESID 27 (D): H 7.500 7.500 8.006 -0.506 RESID 28 (D): N 112.540 112.540 123.106 -10.566 RESID 28 (D): HA 4.171 4.171 4.329 -0.158 RESID 28 (D): CA 56.298 56.298 56.042 0.256 RESID 28 (D): CB 40.084 40.084 40.083 0.001 RESID 28 (D): H 7.922 7.922 8.953 -1.031 RESID 29 (D): N 115.319 115.319 117.448 -2.129 RESID 29 (D): HA 4.745 4.745 4.602 0.143 RESID 29 (D): CA 53.451 53.451 53.932 -0.481 RESID 29 (D): CB 42.004 42.004 41.446 0.558 RESID 29 (D): H 7.809 7.809 8.195 -0.386 RESID 30 (G): N 108.887 108.887 108.807 0.080 RESID 30 (G): CA 44.489 44.489 45.334 -0.845 RESID 30 (G): H 8.196 8.196 8.327 -0.131 RESID 31 (N): N 119.906 119.906 118.431 1.475 RESID 31 (N): HA 4.483 4.483 4.731 -0.248 RESID 31 (N): CA 53.201 53.201 51.954 1.247 RESID 31 (N): CB 37.611 37.611 39.320 -1.709 RESID 31 (N): H 8.643 8.643 8.050 0.593 RESID 32 (E): N 119.114 119.114 125.909 -6.795 RESID 32 (E): HA 3.899 3.899 4.162 -0.263 RESID 32 (E): CA 57.461 57.461 57.719 -0.258 RESID 32 (E): H 8.525 8.525 8.990 -0.465 RESID 33 (L): N 126.117 126.117 123.434 2.683 RESID 33 (L): HA 4.609 4.609 4.517 0.092 RESID 33 (L): CA 52.925 52.925 53.645 -0.720 RESID 33 (L): CB 40.756 40.756 41.315 -0.559 RESID 33 (L): H 8.817 8.817 8.235 0.582 RESID 34 (G): N 108.970 108.970 105.191 3.779 RESID 34 (G): CA 44.989 44.989 44.450 0.539 RESID 34 (G): H 8.228 8.228 7.487 0.741 RESID 35 (S): N 118.388 118.388 117.751 0.637 RESID 35 (S): HA 5.465 5.465 4.867 0.598 RESID 35 (S): CA 57.205 57.205 57.651 -0.446 RESID 35 (S): CB 65.393 65.393 63.856 1.537 RESID 35 (S): H 8.776 8.776 8.582 0.194 RESID 36 (G): N 109.081 109.081 112.003 -2.922 RESID 36 (G): CA 45.485 45.485 43.525 1.960 RESID 36 (G): H 9.013 9.013 8.378 0.635 RESID 37 (I): N 121.560 121.560 118.757 2.803 RESID 37 (I): HA 5.104 5.104 4.769 0.335 RESID 37 (I): CA 58.122 58.122 59.099 -0.977 RESID 37 (I): CB 40.465 40.465 42.004 -1.539 RESID 37 (I): H 8.779 8.779 8.366 0.413 RESID 38 (M): N 128.553 128.553 122.388 6.165 RESID 38 (M): HA 5.735 5.735 4.920 0.815 RESID 38 (M): CA 53.008 53.008 53.744 -0.736 RESID 38 (M): CB 36.446 36.446 34.763 1.683 RESID 38 (M): H 9.827 9.827 9.388 0.439 RESID 39 (E): N 129.378 129.378 127.724 1.654 RESID 39 (E): HA 5.500 5.500 4.506 0.994 RESID 39 (E): CA 53.455 53.455 55.595 -2.140 RESID 39 (E): CB 34.536 34.536 29.684 4.852 RESID 39 (E): H 10.160 10.160 9.099 1.061 RESID 40 (L): N 127.174 127.174 130.809 -3.635 RESID 40 (L): HA 5.078 5.078 4.468 0.610 RESID 40 (L): CA 54.440 54.440 54.206 0.234 RESID 40 (L): CB 42.013 42.013 40.983 1.030 RESID 40 (L): H 8.334 8.334 8.593 -0.259 RESID 41 (T): N 115.971 115.971 115.341 0.630 RESID 41 (T): HA 5.012 5.012 4.535 0.477 RESID 41 (T): CA 59.113 59.113 59.782 -0.669 RESID 41 (T): CB 69.295 69.295 70.918 -1.623 RESID 41 (T): H 8.682 8.682 7.903 0.779 RESID 42 (D): N 117.467 117.467 117.346 0.121 RESID 42 (D): HA 4.615 4.615 4.188 0.427 RESID 42 (D): CA 56.692 56.692 57.663 -0.971 RESID 42 (D): CB 39.791 39.791 40.512 -0.721 RESID 42 (D): H 8.794 8.794 8.675 0.119 RESID 43 (T): N 104.010 104.010 106.173 -2.163 RESID 43 (T): HA 4.412 4.412 3.485 0.927 RESID 43 (T): CA 61.601 61.601 61.437 0.164 RESID 43 (T): CB 71.362 71.362 70.774 0.588 RESID 43 (T): H 7.763 7.763 7.377 0.386 RESID 44 (E): N 118.980 118.980 121.765 -2.785 RESID 44 (E): HA 4.170 4.170 5.042 -0.872 RESID 44 (E): CA 53.940 53.940 55.137 -1.197 RESID 44 (E): CB 33.487 33.487 33.317 0.170 RESID 44 (E): H 7.263 7.263 7.625 -0.362 RESID 45 (L): N 122.138 122.138 127.851 -5.713 RESID 45 (L): HA 4.972 4.972 4.903 0.069 RESID 45 (L): CA 53.721 53.721 54.659 -0.938 RESID 45 (L): CB 44.238 44.238 42.556 1.682 RESID 45 (L): H 8.314 8.314 9.342 -1.028 RESID 46 (I): N 124.244 124.244 126.325 -2.081 RESID 46 (I): HA 4.724 4.724 4.482 0.242 RESID 46 (I): CA 60.310 60.310 58.824 1.486 RESID 46 (I): CB 40.490 40.490 36.245 4.245 RESID 46 (I): H 9.154 9.154 9.005 0.149 RESID 47 (L): N 127.510 127.510 131.392 -3.882 RESID 47 (L): HA 5.266 5.266 4.925 0.341 RESID 47 (L): CA 52.706 52.706 54.371 -1.665 RESID 47 (L): CB 45.736 45.736 43.026 2.710 RESID 47 (L): H 9.378 9.378 8.414 0.964 RESID 48 (Y): N 128.014 128.014 127.310 0.704 RESID 48 (Y): HA 5.034 5.034 4.720 0.314 RESID 48 (Y): CA 56.437 56.437 56.312 0.125 RESID 48 (Y): CB 38.791 38.791 36.967 1.825 RESID 48 (Y): H 9.724 9.724 8.852 0.872 RESID 49 (T): N 115.097 115.097 118.235 -3.138 RESID 49 (T): HA 4.813 4.813 4.492 0.321 RESID 49 (T): CA 60.349 60.349 60.684 -0.335 RESID 49 (T): CB 70.967 70.967 70.228 0.739 RESID 49 (T): H 8.659 8.659 7.932 0.727 RESID 50 (R): N 120.411 120.411 121.637 -1.226 RESID 50 (R): HA 4.199 4.199 4.291 -0.092 RESID 50 (R): CA 57.447 57.447 58.575 -1.129 RESID 50 (R): CB 29.774 29.774 30.239 -0.465 RESID 50 (R): H 8.649 8.649 8.820 -0.171 RESID 51 (K): N 117.579 117.579 116.805 0.774 RESID 51 (K): HA 4.163 4.163 4.540 -0.377 RESID 51 (K): CA 56.678 56.678 56.193 0.485 RESID 51 (K): CB 31.357 31.357 32.597 -1.240 RESID 51 (K): H 8.406 8.406 8.204 0.202 RESID 52 (R): N 116.662 116.662 120.998 -4.336 RESID 52 (R): HA 4.442 4.442 4.321 0.121 RESID 52 (R): CA 55.305 55.305 56.639 -1.334 RESID 52 (R): CB 30.750 30.750 30.627 0.124 RESID 52 (R): H 7.973 7.973 7.808 0.165 RESID 53 (D): N 119.760 119.760 115.305 4.455 RESID 53 (D): HA 4.760 4.760 4.418 0.342 RESID 53 (D): CA 53.891 53.891 54.648 -0.757 RESID 53 (D): CB 41.007 41.007 41.491 -0.484 RESID 53 (D): H 8.066 8.066 7.616 0.450 RESID 54 (S): N 116.756 116.756 115.108 1.648 RESID 54 (S): HA 4.891 4.891 4.266 0.625 RESID 54 (S): CA 57.072 57.072 59.387 -2.315 RESID 54 (S): CB 64.473 64.473 61.722 2.751 RESID 54 (S): H 8.477 8.477 8.304 0.173 RESID 55 (V): N 122.716 122.716 124.562 -1.846 RESID 55 (V): HA 3.948 3.948 3.892 0.056 RESID 55 (V): CA 60.456 60.456 63.369 -2.913 RESID 55 (V): CB 33.538 33.538 33.005 0.533 RESID 55 (V): H 8.334 8.334 9.031 -0.697 RESID 56 (K): N 121.568 121.568 120.112 1.456 RESID 56 (K): HA 5.271 5.271 4.940 0.331 RESID 56 (K): CA 53.691 53.691 54.428 -0.737 RESID 56 (K): CB 35.803 35.803 35.114 0.689 RESID 56 (K): H 7.501 7.501 7.858 -0.357 RESID 57 (W): N 123.638 123.638 121.839 1.799 RESID 57 (W): HA 4.665 4.665 4.856 -0.191 RESID 57 (W): CA 57.762 57.762 56.410 1.352 RESID 57 (W): CB 31.550 31.550 31.712 -0.162 RESID 57 (W): H 9.453 9.453 8.537 0.916 RESID 58 (H): N 125.312 125.312 126.167 -0.855 RESID 58 (H): HA 4.539 4.539 5.228 -0.689 RESID 58 (H): CA 57.184 57.184 57.122 0.062 RESID 58 (H): CB 30.325 30.325 31.672 -1.347 RESID 58 (H): H 9.024 9.024 8.771 0.253 RESID 59 (Y): N 126.691 126.691 124.267 2.424 RESID 59 (Y): HA 4.352 4.352 4.218 0.134 RESID 59 (Y): CA 59.699 59.699 60.068 -0.369 RESID 59 (Y): CB 36.527 36.527 38.276 -1.749 RESID 59 (Y): H 8.079 8.079 8.593 -0.514 RESID 60 (L): N 114.859 114.859 117.124 -2.265 RESID 60 (L): HA 4.237 4.237 4.332 -0.095 RESID 60 (L): CA 56.099 56.099 55.310 0.789 RESID 60 (L): CB 40.554 40.554 40.508 0.046 RESID 60 (L): H 9.307 9.307 8.001 1.306 RESID 61 (C): N 114.415 114.415 115.945 -1.530 RESID 61 (C): HA 5.246 5.246 4.618 0.628 RESID 61 (C): CA 57.433 57.433 58.245 -0.812 RESID 61 (C): CB 28.066 28.066 30.957 -2.891 RESID 61 (C): H 8.421 8.421 7.605 0.816 RESID 62 (L): N 122.413 122.413 123.811 -1.398 RESID 62 (L): HA 4.747 4.747 4.255 0.492 RESID 62 (L): CA 54.438 54.438 56.119 -1.681 RESID 62 (L): CB 41.039 41.039 39.914 1.125 RESID 62 (L): H 7.702 7.702 7.505 0.197 RESID 63 (R): N 122.839 122.839 121.400 1.439 RESID 63 (R): H 9.301 9.301 8.997 0.304 RESID 64 (R): N 111.512 111.512 115.149 -3.637 RESID 64 (R): HA 5.486 5.486 4.684 0.802 RESID 64 (R): CA 53.645 53.645 54.859 -1.214 RESID 64 (R): CB 35.005 35.005 33.631 1.374 RESID 64 (R): H 7.457 7.457 7.683 -0.226 RESID 65 (Y): N 115.127 115.127 114.768 0.359 RESID 65 (Y): HA 5.540 5.540 5.118 0.422 RESID 65 (Y): CA 56.189 56.189 57.101 -0.912 RESID 65 (Y): CB 39.514 39.514 40.307 -0.793 RESID 65 (Y): H 8.340 8.340 8.410 -0.070 RESID 66 (G): N 104.938 104.938 108.645 -3.707 RESID 66 (G): CA 45.900 45.900 43.557 2.343 RESID 66 (G): H 8.950 8.950 8.634 0.316 RESID 67 (Y): N 117.143 117.143 120.034 -2.891 RESID 67 (Y): HA 5.562 5.562 5.504 0.058 RESID 67 (Y): CA 55.485 55.485 57.117 -1.632 RESID 67 (Y): CB 43.347 43.347 41.152 2.195 RESID 67 (Y): H 8.022 8.022 7.970 0.052 RESID 68 (D): N 119.290 119.290 128.628 -9.338 RESID 68 (D): HA 3.830 3.830 4.192 -0.362 RESID 68 (D): CA 55.442 55.442 53.341 2.101 RESID 68 (D): CB 46.016 46.016 42.370 3.646 RESID 68 (D): H 8.656 8.656 8.993 -0.337 RESID 69 (S): N 119.561 119.561 121.545 -1.984 RESID 69 (S): HA 4.040 4.040 4.136 -0.096 RESID 69 (S): CB 59.170 59.170 62.082 -2.912 RESID 69 (S): H 8.957 8.957 8.616 0.341 RESID 70 (N): N 119.438 119.438 110.688 8.750 RESID 70 (N): HA 5.132 5.132 4.478 0.654 RESID 70 (N): CA 51.988 51.988 54.580 -2.592 RESID 70 (N): CB 37.278 37.278 37.236 0.042 RESID 70 (N): H 8.502 8.502 8.845 -0.343 RESID 71 (L): N 120.481 120.481 119.861 0.620 RESID 71 (L): HA 5.565 5.565 4.788 0.777 RESID 71 (L): CA 53.451 53.451 53.950 -0.499 RESID 71 (L): CB 45.736 45.736 43.445 2.291 RESID 71 (L): H 8.807 8.807 7.631 1.176 RESID 72 (F): N 120.815 120.815 127.313 -6.498 RESID 72 (F): HA 5.527 5.527 5.417 0.110 RESID 72 (F): CA 55.184 55.184 55.438 -0.254 RESID 72 (F): CB 43.863 43.863 42.538 1.325 RESID 72 (F): H 9.439 9.439 9.719 -0.280 RESID 73 (S): N 120.270 120.270 118.742 1.528 RESID 73 (S): HA 5.387 5.387 4.318 1.069 RESID 73 (S): CA 54.994 54.994 55.143 -0.149 RESID 73 (S): CB 66.409 66.409 65.623 0.786 RESID 73 (S): H 8.597 8.597 8.111 0.486 RESID 74 (F): N 117.157 117.157 115.895 1.262 RESID 74 (F): HA 5.261 5.261 5.211 0.050 RESID 74 (F): CA 55.699 55.699 56.078 -0.379 RESID 74 (F): CB 41.903 41.903 41.243 0.660 RESID 74 (F): H 8.050 8.050 7.694 0.356 RESID 75 (E): HA 5.736 5.736 5.057 0.679 RESID 75 (E): CA 51.709 51.709 54.248 -2.539 RESID 75 (E): CB 31.820 31.820 32.004 -0.184 RESID 76 (S): N 123.656 123.656 122.921 0.735 RESID 76 (S): HA 5.243 5.243 5.240 0.003 RESID 76 (S): CA 56.906 56.906 56.825 0.081 RESID 76 (S): CB 67.886 67.886 64.160 3.726 RESID 76 (S): H 9.930 9.930 9.069 0.861 RESID 77 (G): N 105.906 105.906 110.436 -4.530 RESID 77 (G): CA 45.000 45.000 45.235 -0.235 RESID 77 (G): H 8.939 8.939 9.030 -0.091 RESID 78 (R): N 114.676 114.676 118.373 -3.697 RESID 78 (R): HA 4.017 4.017 4.613 -0.596 RESID 78 (R): H 9.680 9.680 7.525 2.155 RESID 79 (R): N 121.801 121.801 120.845 0.956 RESID 79 (R): HA 4.573 4.573 4.310 0.263 RESID 79 (R): CA 54.928 54.928 57.345 -2.417 RESID 79 (R): CB 27.070 27.070 30.236 -3.166 RESID 79 (R): H 9.389 9.389 8.617 0.772 RESID 80 (C): N 113.901 113.901 119.945 -6.044 RESID 80 (C): HA 4.888 4.888 4.642 0.246 RESID 80 (C): CA 55.965 55.965 56.482 -0.517 RESID 80 (C): CB 29.598 29.598 30.062 -0.464 RESID 80 (C): H 7.994 7.994 8.059 -0.065 RESID 81 (Q): N 122.839 122.839 120.549 2.290 RESID 81 (Q): HA 4.096 4.096 4.005 0.091 RESID 81 (Q): CA 58.939 58.939 58.664 0.275 RESID 81 (Q): CB 28.340 28.340 29.121 -0.781 RESID 81 (Q): H 8.950 8.950 8.696 0.254 RESID 82 (T): N 107.297 107.297 109.167 -1.870 RESID 82 (T): HA 4.207 4.207 4.394 -0.187 RESID 82 (T): CA 63.147 63.147 61.821 1.326 RESID 82 (T): CB 70.591 70.591 68.036 2.555 RESID 82 (T): H 8.345 8.345 8.173 0.172 RESID 83 (G): N 112.681 112.681 110.487 2.194 RESID 83 (G): CA 43.994 43.994 46.020 -2.026 RESID 83 (G): H 7.820 7.820 8.408 -0.588 RESID 84 (Q): N 119.972 119.972 116.582 3.390 RESID 84 (Q): H 8.622 8.622 8.761 -0.139 RESID 85 (G): N 111.040 111.040 105.401 5.639 RESID 85 (G): H 8.056 8.056 8.145 -0.089 RESID 86 (I): N 121.645 121.645 124.613 -2.968 RESID 86 (I): HA 4.286 4.286 4.467 -0.181 RESID 86 (I): CA 60.162 60.162 62.268 -2.106 RESID 86 (I): CB 38.542 38.542 37.244 1.298 RESID 86 (I): H 8.021 8.021 8.186 -0.165 RESID 87 (F): N 123.890 123.890 129.737 -5.847 RESID 87 (F): HA 4.626 4.626 4.513 0.113 RESID 87 (F): CA 54.944 54.944 55.053 -0.109 RESID 87 (F): CB 42.003 42.003 41.373 0.630 RESID 87 (F): H 8.476 8.476 8.760 -0.284 RESID 88 (A): N 124.824 124.824 128.785 -3.961 RESID 88 (A): HA 5.281 5.281 3.948 1.333 RESID 88 (A): CA 50.204 50.204 49.584 0.620 RESID 88 (A): CB 22.335 22.335 21.133 1.202 RESID 88 (A): H 9.149 9.149 8.017 1.132 RESID 89 (F): N 118.047 118.047 118.508 -0.461 RESID 89 (F): HA 5.445 5.445 4.949 0.496 RESID 89 (F): CA 55.705 55.705 55.868 -0.163 RESID 89 (F): CB 43.496 43.496 42.758 0.738 RESID 89 (F): H 9.423 9.423 8.956 0.467 RESID 90 (K): N 122.937 122.937 125.138 -2.201 RESID 90 (K): HA 5.505 5.505 4.519 0.986 RESID 90 (K): CA 54.828 54.828 56.371 -1.543 RESID 90 (K): CB 34.013 34.013 31.701 2.312 RESID 90 (K): H 9.943 9.943 8.920 1.023 RESID 91 (C): N 126.115 126.115 122.710 3.405 RESID 91 (C): HA 4.753 4.753 4.591 0.162 RESID 91 (C): CA 58.175 58.175 57.279 0.896 RESID 91 (C): CB 28.809 28.809 29.886 -1.077 RESID 91 (C): H 9.689 9.689 8.385 1.304 RESID 92 (A): HA 4.431 4.431 4.490 -0.059 RESID 92 (A): CA 54.710 54.710 53.871 0.839 RESID 92 (A): CB 17.863 17.863 18.473 -0.610 RESID 93 (R): N 117.248 117.248 118.149 -0.901 RESID 93 (R): HA 5.012 5.012 4.269 0.743 RESID 93 (R): CA 53.957 53.957 53.550 0.407 RESID 93 (R): CB 30.803 30.803 28.434 2.369 RESID 93 (R): H 7.964 7.964 7.385 0.579 RESID 94 (A): N 122.369 122.369 124.229 -1.860 RESID 94 (A): HA 3.523 3.523 3.948 -0.425 RESID 94 (A): CA 55.971 55.971 56.553 -0.582 RESID 94 (A): CB 18.096 18.096 18.705 -0.609 RESID 94 (A): H 7.310 7.310 8.281 -0.971 RESID 95 (E): N 116.205 116.205 117.816 -1.611 RESID 95 (E): HA 2.480 2.480 2.807 -0.327 RESID 95 (E): CA 58.696 58.696 59.106 -0.410 RESID 95 (E): CB 29.061 29.061 27.763 1.298 RESID 95 (E): H 8.376 8.376 8.538 -0.162 RESID 96 (E): N 119.188 119.188 120.479 -1.291 RESID 96 (E): HA 3.967 3.967 4.014 -0.047 RESID 96 (E): CA 58.900 58.900 58.748 0.152 RESID 96 (E): CB 30.030 30.030 29.014 1.016 RESID 96 (E): H 7.418 7.418 7.984 -0.566 RESID 97 (L): N 123.654 123.654 120.661 2.993 RESID 97 (L): HA 3.014 3.014 4.079 -1.065 RESID 97 (L): CA 58.719 58.719 58.642 0.077 RESID 97 (L): CB 41.013 41.013 41.899 -0.886 RESID 97 (L): H 7.847 7.847 8.761 -0.914 RESID 98 (F): N 118.746 118.746 119.412 -0.666 RESID 98 (F): HA 3.793 3.793 4.311 -0.518 RESID 98 (F): CA 61.696 61.696 61.502 0.195 RESID 98 (F): H 8.076 8.076 9.091 -1.015 RESID 99 (N): N 117.017 117.017 118.217 -1.200 RESID 99 (N): HA 4.220 4.220 4.247 -0.027 RESID 99 (N): CA 55.466 55.466 55.721 -0.255 RESID 99 (N): CB 37.281 37.281 38.159 -0.878 RESID 99 (N): H 8.622 8.622 8.284 0.338 RESID 100 (M): N 121.914 121.914 119.795 2.119 RESID 100 (M): HA 4.061 4.061 4.159 -0.098 RESID 100 (M): CA 58.699 58.699 59.450 -0.751 RESID 100 (M): CB 32.048 32.048 32.507 -0.459 RESID 100 (M): H 8.316 8.316 8.439 -0.123 RESID 101 (L): N 121.094 121.094 120.449 0.645 RESID 101 (L): HA 3.580 3.580 4.049 -0.469 RESID 101 (L): CA 57.426 57.426 58.299 -0.873 RESID 101 (L): CB 41.100 41.100 41.400 -0.300 RESID 101 (L): H 8.047 8.047 8.698 -0.651 RESID 102 (Q): N 116.417 116.417 117.183 -0.766 RESID 102 (Q): HA 3.914 3.914 4.119 -0.205 RESID 102 (Q): CA 58.446 58.446 58.997 -0.551 RESID 102 (Q): CB 28.687 28.687 28.335 0.352 RESID 102 (Q): H 8.195 8.195 8.437 -0.242 RESID 103 (E): N 119.096 119.096 120.501 -1.405 RESID 103 (E): HA 3.908 3.908 4.055 -0.147 RESID 103 (E): CA 58.917 58.917 58.835 0.082 RESID 103 (E): CB 29.061 29.061 29.480 -0.419 RESID 103 (E): H 7.635 7.635 8.381 -0.746 RESID 104 (I): N 120.803 120.803 121.468 -0.665 RESID 104 (I): HA 3.601 3.601 3.558 0.043 RESID 104 (I): CA 64.710 64.710 66.077 -1.367 RESID 104 (I): CB 38.050 38.050 37.823 0.227 RESID 104 (I): H 7.965 7.965 8.815 -0.850 RESID 105 (M): N 117.016 117.016 118.594 -1.578 RESID 105 (M): HA 4.020 4.020 4.157 -0.137 RESID 105 (M): CA 57.384 57.384 59.669 -2.285 RESID 105 (M): H 8.145 8.145 8.503 -0.358 RESID 106 (Q): N 116.150 116.150 116.749 -0.599 RESID 106 (Q): HA 4.203 4.203 4.125 0.078 RESID 106 (Q): CA 56.641 56.641 58.386 -1.745 RESID 106 (Q): CB 28.113 28.113 28.625 -0.512 RESID 106 (Q): H 7.930 7.930 8.143 -0.213 RESID 107 (N): N 117.360 117.360 114.642 2.718 RESID 107 (N): HA 4.720 4.720 4.820 -0.100 RESID 107 (N): CA 53.497 53.497 54.337 -0.840 RESID 107 (N): CB 38.559 38.559 40.325 -1.766 RESID 107 (N): H 7.872 7.872 8.353 -0.481 RESID 108 (N): N 118.611 118.611 117.823 0.788 RESID 108 (N): HA 4.760 4.760 4.803 -0.043 RESID 108 (N): CA 52.700 52.700 54.464 -1.764 RESID 108 (N): CB 38.518 38.518 39.757 -1.239 RESID 108 (N): H 8.144 8.144 8.337 -0.193 RESID 109 (S): N 115.704 115.704 114.454 1.250 RESID 109 (S): HA 4.519 4.519 4.094 0.425 RESID 109 (S): CA 57.700 57.700 60.343 -2.643 RESID 109 (S): CB 63.150 63.150 62.571 0.579 RESID 109 (S): H 8.215 8.215 7.855 0.360 RESID 110 (I): N 121.954 121.954 120.396 1.558 RESID 110 (I): HA 4.212 4.212 3.680 0.532 RESID 110 (I): CA 60.886 60.886 62.384 -1.498 RESID 110 (I): CB 38.235 38.235 36.371 1.864 RESID 110 (I): H 8.061 8.061 7.867 0.194 RESID 111 (N): N 122.386 122.386 123.599 -1.213 RESID 111 (N): HA 4.782 4.782 4.970 -0.188 RESID 111 (N): CA 52.734 52.734 52.825 -0.090 RESID 111 (N): CB 38.800 38.800 41.010 -2.210 RESID 111 (N): H 8.376 8.376 8.433 -0.057 RESID 112 (V): N 120.830 120.830 124.175 -3.345 RESID 112 (V): HA 4.185 4.185 4.352 -0.167 RESID 112 (V): CA 61.660 61.660 62.212 -0.552 RESID 112 (V): CB 32.330 32.330 31.615 0.715 RESID 112 (V): H 8.067 8.067 8.514 -0.447 RESID 113 (V): N 124.249 124.249 120.535 3.714 RESID 113 (V): HA 4.115 4.115 3.716 0.399 RESID 113 (V): CA 61.450 61.450 63.480 -2.030 RESID 113 (V): CB 32.345 32.345 32.608 -0.264 RESID 113 (V): H 8.167 8.167 7.688 0.479 RESID 114 (E): N 125.288 125.288 120.942 4.346 RESID 114 (E): HA 4.309 4.309 4.156 0.153 RESID 114 (E): CA 55.690 55.690 56.926 -1.236 RESID 114 (E): CB 30.050 30.050 29.300 0.750 RESID 114 (E): H 8.405 8.405 8.291 0.114 RESID 115 (E): N 123.990 123.990 121.550 2.440 RESID 115 (E): HA 4.563 4.563 4.675 -0.112 RESID 115 (E): CA 53.725 53.725 54.040 -0.315 RESID 115 (E): CB 29.435 29.435 30.418 -0.983 RESID 115 (E): H 8.392 8.392 8.246 0.146 RESID 116 (P): HA 4.430 4.430 4.391 0.039 RESID 116 (P): CA 62.670 62.670 62.502 0.168 RESID 116 (P): CB 31.655 31.655 30.832 0.823 RESID 117 (V): N 121.339 121.339 117.316 4.023 RESID 117 (V): HA 4.076 4.076 3.686 0.390 RESID 117 (V): CA 61.990 61.990 61.798 0.192 RESID 117 (V): CB 31.820 31.820 31.466 0.354 RESID 117 (V): H 8.266 8.266 8.021 0.245 RESID 118 (V): N 124.762 124.762 126.095 -1.333 RESID 118 (V): HA 4.116 4.116 4.035 0.081 RESID 118 (V): H 8.202 8.202 8.303 -0.101 RESID 119 (E): N 125.304 125.304 125.559 -0.255 RESID 119 (E): H 8.479 8.479 8.607 -0.128 RESID 120 (R): HA 4.395 4.395 4.270 0.125 RESID 120 (R): CA 55.350 55.350 57.088 -1.738 RESID 120 (R): CB 30.565 30.565 30.859 -0.294 RESID 121 (N): N 120.465 120.465 122.627 -2.162 RESID 121 (N): HA 4.754 4.754 4.785 -0.031 RESID 121 (N): H 8.536 8.536 8.657 -0.121 N HA C CA CB H RESID 10 (M): 1.328 0.340 ----- -2.667 0.624 -0.775 RESID 11 (D): 1.476 -0.177 ----- 0.311 -1.433 0.151 RESID 12 (T): -0.211 0.035 ----- -1.312 0.711 0.196 RESID 13 (V): -5.260 0.055 ----- -0.605 -0.865 0.083 RESID 14 (P): ----- 0.048 ----- -1.895 -0.629 ----- RESID 15 (D): 6.739 -0.104 ----- 0.145 -0.691 0.031 RESID 16 (N): 2.216 -0.236 ----- -0.124 -1.693 0.255 RESID 17 (H): 3.326 0.248 ----- -2.709 2.221 -0.264 RESID 18 (R): 0.206 -0.087 ----- -0.289 -0.357 -0.116 RESID 19 (N): -0.643 0.375 ----- -1.199 -1.149 1.109 RESID 20 (K): -3.154 1.036 ----- -0.947 3.900 -0.414 RESID 21 (F): -6.837 -0.074 ----- 1.170 -0.033 1.251 RESID 22 (K): -0.203 0.109 ----- 1.737 -0.329 0.395 RESID 23 (V): -0.570 1.188 ----- -1.020 2.613 0.796 RESID 24 (I): 1.601 0.291 ----- 0.159 1.596 0.713 RESID 25 (N): 1.537 -0.381 ----- 1.216 0.929 0.462 RESID 26 (V): 0.196 0.303 ----- -1.783 0.994 0.253 RESID 27 (D): -8.681 -0.863 ----- -1.999 ----- -0.506 RESID 28 (D): -10.566 -0.158 ----- 0.256 0.001 -1.031 RESID 29 (D): -2.129 0.143 ----- -0.481 0.558 -0.386 RESID 30 (G): 0.080 ----- ----- -0.845 ----- -0.131 RESID 31 (N): 1.475 -0.248 ----- 1.247 -1.709 0.593 RESID 32 (E): -6.795 -0.263 ----- -0.258 ----- -0.465 RESID 33 (L): 2.683 0.092 ----- -0.720 -0.559 0.582 RESID 34 (G): 3.779 ----- ----- 0.539 ----- 0.741 RESID 35 (S): 0.637 0.598 ----- -0.446 1.537 0.194 RESID 36 (G): -2.922 ----- ----- 1.960 ----- 0.635 RESID 37 (I): 2.803 0.335 ----- -0.977 -1.539 0.413 RESID 38 (M): 6.165 0.815 ----- -0.736 1.683 0.439 RESID 39 (E): 1.654 0.994 ----- -2.140 4.852 1.061 RESID 40 (L): -3.635 0.610 ----- 0.234 1.030 -0.259 RESID 41 (T): 0.630 0.477 ----- -0.669 -1.623 0.779 RESID 42 (D): 0.121 0.427 ----- -0.971 -0.721 0.119 RESID 43 (T): -2.163 0.927 ----- 0.164 0.588 0.386 RESID 44 (E): -2.785 -0.872 ----- -1.197 0.170 -0.362 RESID 45 (L): -5.713 0.069 ----- -0.938 1.682 -1.028 RESID 46 (I): -2.081 0.242 ----- 1.486 4.245 0.149 RESID 47 (L): -3.882 0.341 ----- -1.665 2.710 0.964 RESID 48 (Y): 0.704 0.314 ----- 0.125 1.825 0.872 RESID 49 (T): -3.138 0.321 ----- -0.335 0.739 0.727 RESID 50 (R): -1.226 -0.092 ----- -1.129 -0.465 -0.171 RESID 51 (K): 0.774 -0.377 ----- 0.485 -1.240 0.202 RESID 52 (R): -4.336 0.121 ----- -1.334 0.124 0.165 RESID 53 (D): 4.455 0.342 ----- -0.757 -0.484 0.450 RESID 54 (S): 1.648 0.625 ----- -2.315 2.751 0.173 RESID 55 (V): -1.846 0.056 ----- -2.913 0.533 -0.697 RESID 56 (K): 1.456 0.331 ----- -0.737 0.689 -0.357 RESID 57 (W): 1.799 -0.191 ----- 1.352 -0.162 0.916 RESID 58 (H): -0.855 -0.689 ----- 0.062 -1.347 0.253 RESID 59 (Y): 2.424 0.134 ----- -0.369 -1.749 -0.514 RESID 60 (L): -2.265 -0.095 ----- 0.789 0.046 1.306 RESID 61 (C): -1.530 0.628 ----- -0.812 -2.891 0.816 RESID 62 (L): -1.398 0.492 ----- -1.681 1.125 0.197 RESID 63 (R): 1.439 ----- ----- ----- ----- 0.304 RESID 64 (R): -3.637 0.802 ----- -1.214 1.374 -0.226 RESID 65 (Y): 0.359 0.422 ----- -0.912 -0.793 -0.070 RESID 66 (G): -3.707 ----- ----- 2.343 ----- 0.316 RESID 67 (Y): -2.891 0.058 ----- -1.632 2.195 0.052 RESID 68 (D): -9.338 -0.362 ----- 2.101 3.646 -0.337 RESID 69 (S): -1.984 -0.096 ----- ----- -2.912 0.341 RESID 70 (N): 8.750 0.654 ----- -2.592 0.042 -0.343 RESID 71 (L): 0.620 0.777 ----- -0.499 2.291 1.176 RESID 72 (F): -6.498 0.110 ----- -0.254 1.325 -0.280 RESID 73 (S): 1.528 1.069 ----- -0.149 0.786 0.486 RESID 74 (F): 1.262 0.050 ----- -0.379 0.660 0.356 RESID 75 (E): ----- 0.679 ----- -2.539 -0.184 ----- RESID 76 (S): 0.735 0.003 ----- 0.081 3.726 0.861 RESID 77 (G): -4.530 ----- ----- -0.235 ----- -0.091 RESID 78 (R): -3.697 -0.596 ----- ----- ----- 2.155 RESID 79 (R): 0.956 0.263 ----- -2.417 -3.166 0.772 RESID 80 (C): -6.044 0.246 ----- -0.517 -0.464 -0.065 RESID 81 (Q): 2.290 0.091 ----- 0.275 -0.781 0.254 RESID 82 (T): -1.870 -0.187 ----- 1.326 2.555 0.172 RESID 83 (G): 2.194 ----- ----- -2.026 ----- -0.588 RESID 84 (Q): 3.390 ----- ----- ----- ----- -0.139 RESID 85 (G): 5.639 ----- ----- ----- ----- -0.089 RESID 86 (I): -2.968 -0.181 ----- -2.106 1.298 -0.165 RESID 87 (F): -5.847 0.113 ----- -0.109 0.630 -0.284 RESID 88 (A): -3.961 1.333 ----- 0.620 1.202 1.132 RESID 89 (F): -0.461 0.496 ----- -0.163 0.738 0.467 RESID 90 (K): -2.201 0.986 ----- -1.543 2.312 1.023 RESID 91 (C): 3.405 0.162 ----- 0.896 -1.077 1.304 RESID 92 (A): ----- -0.059 ----- 0.839 -0.610 ----- RESID 93 (R): -0.901 0.743 ----- 0.407 2.369 0.579 RESID 94 (A): -1.860 -0.425 ----- -0.582 -0.609 -0.971 RESID 95 (E): -1.611 -0.327 ----- -0.410 1.298 -0.162 RESID 96 (E): -1.291 -0.047 ----- 0.152 1.016 -0.566 RESID 97 (L): 2.993 -1.065 ----- 0.077 -0.886 -0.914 RESID 98 (F): -0.666 -0.518 ----- 0.195 ----- -1.015 RESID 99 (N): -1.200 -0.027 ----- -0.255 -0.878 0.338 RESID 100 (M): 2.119 -0.098 ----- -0.751 -0.459 -0.123 RESID 101 (L): 0.645 -0.469 ----- -0.873 -0.300 -0.651 RESID 102 (Q): -0.766 -0.205 ----- -0.551 0.352 -0.242 RESID 103 (E): -1.405 -0.147 ----- 0.082 -0.419 -0.746 RESID 104 (I): -0.665 0.043 ----- -1.367 0.227 -0.850 RESID 105 (M): -1.578 -0.137 ----- -2.285 ----- -0.358 RESID 106 (Q): -0.599 0.078 ----- -1.745 -0.512 -0.213 RESID 107 (N): 2.718 -0.100 ----- -0.840 -1.766 -0.481 RESID 108 (N): 0.788 -0.043 ----- -1.764 -1.239 -0.193 RESID 109 (S): 1.250 0.425 ----- -2.643 0.579 0.360 RESID 110 (I): 1.558 0.532 ----- -1.498 1.864 0.194 RESID 111 (N): -1.213 -0.188 ----- -0.090 -2.210 -0.057 RESID 112 (V): -3.345 -0.167 ----- -0.552 0.715 -0.447 RESID 113 (V): 3.714 0.399 ----- -2.030 -0.264 0.479 RESID 114 (E): 4.346 0.153 ----- -1.236 0.750 0.114 RESID 115 (E): 2.440 -0.112 ----- -0.315 -0.983 0.146 RESID 116 (P): ----- 0.039 ----- 0.168 0.823 ----- RESID 117 (V): 4.023 0.390 ----- 0.192 0.354 0.245 RESID 118 (V): -1.333 0.081 ----- ----- ----- -0.101 RESID 119 (E): -0.255 ----- ----- ----- ----- -0.128 RESID 120 (R): ----- 0.125 ----- -1.738 -0.294 ----- RESID 121 (N): -2.162 -0.031 ----- ----- ----- -0.121 DATA CS_STAT_INFO N RMS: 3.354 ppm Count: 107 Average Difference: 0.507 +/- 3.331 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 117 Average Difference: -0.133 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 105 Average Difference: 0.556 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.595 ppm Count: 96 Average Difference: -0.337 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 107 Average Difference: -0.131 +/- 0.591 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.737 -0.118 RESID 9 (H): CA 56.148 56.148 58.489 -2.341 RESID 9 (H): CB 29.609 29.609 29.763 -0.154 RESID 10 (M): N 120.964 120.964 118.880 2.084 RESID 10 (M): HA 4.395 4.395 4.173 0.222 RESID 10 (M): CA 55.153 55.153 58.638 -3.485 RESID 10 (M): CB 32.293 32.293 32.383 -0.090 RESID 10 (M): H 8.274 8.274 7.923 0.351 RESID 11 (D): N 120.989 120.989 119.156 1.833 RESID 11 (D): HA 4.746 4.746 4.473 0.273 RESID 11 (D): CA 54.200 54.200 56.304 -2.104 RESID 11 (D): CB 40.200 40.200 41.765 -1.565 RESID 11 (D): H 8.281 8.281 7.957 0.324 RESID 12 (T): N 113.244 113.244 113.475 -0.231 RESID 12 (T): HA 4.312 4.312 4.139 0.173 RESID 12 (T): CA 61.218 61.218 63.645 -2.428 RESID 12 (T): CB 69.316 69.316 69.796 -0.480 RESID 12 (T): H 7.979 7.979 8.238 -0.259 RESID 13 (V): N 123.579 123.579 121.033 2.546 RESID 13 (V): HA 4.404 4.404 3.860 0.544 RESID 13 (V): CA 59.234 59.234 63.725 -4.491 RESID 13 (V): CB 32.299 32.299 32.196 0.103 RESID 13 (V): H 8.021 8.021 7.615 0.406 RESID 14 (P): HA 4.427 4.427 4.575 -0.148 RESID 14 (P): CA 62.900 62.900 62.714 0.186 RESID 14 (P): CB 31.790 31.790 30.759 1.031 RESID 15 (D): N 120.556 120.556 119.653 0.903 RESID 15 (D): HA 4.452 4.452 4.186 0.266 RESID 15 (D): CA 54.421 54.421 56.829 -2.408 RESID 15 (D): CB 40.558 40.558 39.637 0.921 RESID 15 (D): H 8.471 8.471 8.597 -0.126 RESID 16 (N): N 116.991 116.991 117.514 -0.523 RESID 16 (N): HA 4.604 4.604 4.966 -0.362 RESID 16 (N): CA 52.282 52.282 52.711 -0.429 RESID 16 (N): CB 37.731 37.731 42.128 -4.397 RESID 16 (N): H 8.111 8.111 8.315 -0.204 RESID 17 (H): N 119.335 119.335 119.501 -0.166 RESID 17 (H): HA 4.412 4.412 4.760 -0.348 RESID 17 (H): CA 56.436 56.436 55.929 0.507 RESID 17 (H): CB 30.009 30.009 31.645 -1.636 RESID 17 (H): H 8.014 8.014 8.616 -0.602 RESID 18 (R): N 122.269 122.269 127.866 -5.597 RESID 18 (R): HA 3.983 3.983 3.886 0.097 RESID 18 (R): CA 57.419 57.419 58.086 -0.667 RESID 18 (R): CB 29.781 29.781 30.152 -0.371 RESID 18 (R): H 8.209 8.209 8.572 -0.363 RESID 19 (N): N 114.495 114.495 113.896 0.599 RESID 19 (N): HA 4.715 4.715 4.298 0.417 RESID 19 (N): CA 52.723 52.723 54.778 -2.055 RESID 19 (N): CB 38.034 38.034 38.640 -0.606 RESID 19 (N): H 8.565 8.565 7.983 0.582 RESID 20 (K): N 117.932 117.932 121.268 -3.336 RESID 20 (K): HA 5.257 5.257 4.421 0.836 RESID 20 (K): CA 54.736 54.736 55.358 -0.622 RESID 20 (K): CB 35.015 35.015 31.937 3.078 RESID 20 (K): H 7.040 7.040 7.167 -0.127 RESID 21 (F): N 120.620 120.620 127.882 -7.262 RESID 21 (F): HA 4.509 4.509 4.613 -0.104 RESID 21 (F): CA 55.921 55.921 54.589 1.332 RESID 21 (F): CB 42.198 42.198 41.700 0.499 RESID 21 (F): H 9.389 9.389 8.274 1.115 RESID 22 (K): N 125.637 125.637 127.209 -1.572 RESID 22 (K): HA 4.737 4.737 4.467 0.270 RESID 22 (K): CA 56.972 56.972 55.987 0.985 RESID 22 (K): CB 31.306 31.306 31.299 0.007 RESID 22 (K): H 9.258 9.258 9.016 0.242 RESID 23 (V): N 118.282 118.282 118.672 -0.390 RESID 23 (V): HA 5.627 5.627 4.442 1.185 RESID 23 (V): CA 58.385 58.385 59.314 -0.929 RESID 23 (V): CB 36.516 36.516 34.057 2.459 RESID 23 (V): H 8.672 8.672 7.514 1.158 RESID 24 (I): N 120.397 120.397 118.951 1.446 RESID 24 (I): HA 4.813 4.813 4.429 0.384 RESID 24 (I): CA 60.161 60.161 59.904 0.258 RESID 24 (I): CB 42.068 42.068 39.249 2.819 RESID 24 (I): H 8.824 8.824 8.302 0.522 RESID 25 (N): N 127.655 127.655 126.611 1.044 RESID 25 (N): HA 4.501 4.501 4.875 -0.374 RESID 25 (N): CA 54.201 54.201 53.420 0.781 RESID 25 (N): CB 39.520 39.520 38.272 1.248 RESID 25 (N): H 9.232 9.232 8.569 0.663 RESID 26 (V): N 116.322 116.322 115.546 0.776 RESID 26 (V): HA 5.542 5.542 5.175 0.367 RESID 26 (V): CA 57.772 57.772 59.743 -1.971 RESID 26 (V): CB 35.270 35.270 34.325 0.945 RESID 26 (V): H 7.680 7.680 7.598 0.082 RESID 27 (D): N 117.000 117.000 126.032 -9.032 RESID 27 (D): HA 4.093 4.093 4.831 -0.738 RESID 27 (D): CA 50.962 50.962 53.441 -2.479 RESID 27 (D): H 7.500 7.500 8.163 -0.663 RESID 28 (D): N 112.540 112.540 124.619 -12.079 RESID 28 (D): HA 4.171 4.171 4.307 -0.136 RESID 28 (D): CA 56.298 56.298 56.040 0.258 RESID 28 (D): CB 40.084 40.084 40.924 -0.840 RESID 28 (D): H 7.922 7.922 8.918 -0.996 RESID 29 (D): N 115.319 115.319 116.498 -1.179 RESID 29 (D): HA 4.745 4.745 4.663 0.082 RESID 29 (D): CA 53.451 53.451 53.816 -0.365 RESID 29 (D): CB 42.004 42.004 41.510 0.494 RESID 29 (D): H 7.809 7.809 8.010 -0.201 RESID 30 (G): N 108.887 108.887 108.922 -0.035 RESID 30 (G): CA 44.489 44.489 45.357 -0.868 RESID 30 (G): H 8.196 8.196 8.242 -0.046 RESID 31 (N): N 119.906 119.906 118.616 1.290 RESID 31 (N): HA 4.483 4.483 4.724 -0.241 RESID 31 (N): CA 53.201 53.201 52.544 0.657 RESID 31 (N): CB 37.611 37.611 39.684 -2.073 RESID 31 (N): H 8.643 8.643 8.054 0.589 RESID 32 (E): N 119.114 119.114 123.849 -4.735 RESID 32 (E): HA 3.899 3.899 4.123 -0.224 RESID 32 (E): CA 57.461 57.461 57.407 0.054 RESID 32 (E): H 8.525 8.525 8.874 -0.350 RESID 33 (L): N 126.117 126.117 122.926 3.191 RESID 33 (L): HA 4.609 4.609 4.504 0.105 RESID 33 (L): CA 52.925 52.925 53.971 -1.046 RESID 33 (L): CB 40.756 40.756 41.451 -0.695 RESID 33 (L): H 8.817 8.817 8.072 0.745 RESID 34 (G): N 108.970 108.970 106.065 2.905 RESID 34 (G): CA 44.989 44.989 44.417 0.572 RESID 34 (G): H 8.228 8.228 7.396 0.832 RESID 35 (S): N 118.388 118.388 117.351 1.037 RESID 35 (S): HA 5.465 5.465 5.059 0.406 RESID 35 (S): CA 57.205 57.205 56.804 0.401 RESID 35 (S): CB 65.393 65.393 64.948 0.445 RESID 35 (S): H 8.776 8.776 8.501 0.275 RESID 36 (G): N 109.081 109.081 110.634 -1.553 RESID 36 (G): CA 45.485 45.485 43.621 1.864 RESID 36 (G): H 9.013 9.013 8.427 0.586 RESID 37 (I): N 121.560 121.560 118.689 2.871 RESID 37 (I): HA 5.104 5.104 4.630 0.474 RESID 37 (I): CA 58.122 58.122 59.246 -1.124 RESID 37 (I): CB 40.465 40.465 41.744 -1.279 RESID 37 (I): H 8.779 8.779 8.338 0.441 RESID 38 (M): N 128.553 128.553 122.931 5.622 RESID 38 (M): HA 5.735 5.735 4.815 0.920 RESID 38 (M): CA 53.008 53.008 53.445 -0.437 RESID 38 (M): CB 36.446 36.446 34.587 1.859 RESID 38 (M): H 9.827 9.827 9.415 0.412 RESID 39 (E): N 129.378 129.378 127.914 1.464 RESID 39 (E): HA 5.500 5.500 4.599 0.901 RESID 39 (E): CA 53.455 53.455 55.608 -2.152 RESID 39 (E): CB 34.536 34.536 30.167 4.369 RESID 39 (E): H 10.160 10.160 9.122 1.038 RESID 40 (L): N 127.174 127.174 130.642 -3.468 RESID 40 (L): HA 5.078 5.078 4.613 0.465 RESID 40 (L): CA 54.440 54.440 54.334 0.106 RESID 40 (L): CB 42.013 42.013 42.083 -0.070 RESID 40 (L): H 8.334 8.334 9.015 -0.681 RESID 41 (T): N 115.971 115.971 117.583 -1.612 RESID 41 (T): HA 5.012 5.012 4.650 0.362 RESID 41 (T): CA 59.113 59.113 59.740 -0.628 RESID 41 (T): CB 69.295 69.295 70.656 -1.361 RESID 41 (T): H 8.682 8.682 8.403 0.279 RESID 42 (D): N 117.467 117.467 117.363 0.104 RESID 42 (D): HA 4.615 4.615 4.223 0.392 RESID 42 (D): CA 56.692 56.692 57.538 -0.846 RESID 42 (D): CB 39.791 39.791 40.650 -0.859 RESID 42 (D): H 8.794 8.794 8.638 0.156 RESID 43 (T): N 104.010 104.010 105.662 -1.652 RESID 43 (T): HA 4.412 4.412 3.456 0.956 RESID 43 (T): CA 61.601 61.601 61.466 0.135 RESID 43 (T): CB 71.362 71.362 70.786 0.576 RESID 43 (T): H 7.763 7.763 7.246 0.517 RESID 44 (E): N 118.980 118.980 121.925 -2.945 RESID 44 (E): HA 4.170 4.170 4.972 -0.802 RESID 44 (E): CA 53.940 53.940 55.026 -1.086 RESID 44 (E): CB 33.487 33.487 33.128 0.359 RESID 44 (E): H 7.263 7.263 8.038 -0.775 RESID 45 (L): N 122.138 122.138 127.721 -5.583 RESID 45 (L): HA 4.972 4.972 5.033 -0.061 RESID 45 (L): CA 53.721 53.721 54.358 -0.637 RESID 45 (L): CB 44.238 44.238 42.563 1.675 RESID 45 (L): H 8.314 8.314 9.264 -0.950 RESID 46 (I): N 124.244 124.244 125.972 -1.728 RESID 46 (I): HA 4.724 4.724 4.440 0.284 RESID 46 (I): CA 60.310 60.310 60.281 0.029 RESID 46 (I): CB 40.490 40.490 36.770 3.720 RESID 46 (I): H 9.154 9.154 9.154 0.000 RESID 47 (L): N 127.510 127.510 131.839 -4.329 RESID 47 (L): HA 5.266 5.266 4.914 0.352 RESID 47 (L): CA 52.706 52.706 54.014 -1.308 RESID 47 (L): CB 45.736 45.736 42.660 3.076 RESID 47 (L): H 9.378 9.378 8.559 0.819 RESID 48 (Y): N 128.014 128.014 127.419 0.595 RESID 48 (Y): HA 5.034 5.034 4.743 0.291 RESID 48 (Y): CA 56.437 56.437 56.380 0.057 RESID 48 (Y): CB 38.791 38.791 36.727 2.064 RESID 48 (Y): H 9.724 9.724 8.730 0.994 RESID 49 (T): N 115.097 115.097 115.915 -0.818 RESID 49 (T): HA 4.813 4.813 4.594 0.219 RESID 49 (T): CA 60.349 60.349 60.668 -0.319 RESID 49 (T): CB 70.967 70.967 70.753 0.214 RESID 49 (T): H 8.659 8.659 7.788 0.871 RESID 50 (R): N 120.411 120.411 120.671 -0.260 RESID 50 (R): HA 4.199 4.199 4.143 0.056 RESID 50 (R): CA 57.447 57.447 59.364 -1.917 RESID 50 (R): CB 29.774 29.774 30.402 -0.628 RESID 50 (R): H 8.649 8.649 8.913 -0.264 RESID 51 (K): N 117.579 117.579 116.894 0.685 RESID 51 (K): HA 4.163 4.163 4.472 -0.309 RESID 51 (K): CA 56.678 56.678 56.622 0.056 RESID 51 (K): CB 31.357 31.357 32.651 -1.294 RESID 51 (K): H 8.406 8.406 8.111 0.295 RESID 52 (R): N 116.662 116.662 121.321 -4.659 RESID 52 (R): HA 4.442 4.442 4.268 0.174 RESID 52 (R): CA 55.305 55.305 56.694 -1.389 RESID 52 (R): CB 30.750 30.750 29.925 0.825 RESID 52 (R): H 7.973 7.973 7.987 -0.014 RESID 53 (D): N 119.760 119.760 115.866 3.894 RESID 53 (D): HA 4.760 4.760 4.351 0.409 RESID 53 (D): CA 53.891 53.891 55.115 -1.224 RESID 53 (D): CB 41.007 41.007 41.090 -0.083 RESID 53 (D): H 8.066 8.066 7.902 0.164 RESID 54 (S): N 116.756 116.756 116.892 -0.136 RESID 54 (S): HA 4.891 4.891 4.105 0.786 RESID 54 (S): CA 57.072 57.072 59.494 -2.422 RESID 54 (S): CB 64.473 64.473 61.398 3.075 RESID 54 (S): H 8.477 8.477 8.381 0.096 RESID 55 (V): N 122.716 122.716 124.566 -1.850 RESID 55 (V): HA 3.948 3.948 3.971 -0.023 RESID 55 (V): CA 60.456 60.456 62.767 -2.311 RESID 55 (V): CB 33.538 33.538 33.141 0.397 RESID 55 (V): H 8.334 8.334 8.836 -0.502 RESID 56 (K): N 121.568 121.568 119.567 2.001 RESID 56 (K): HA 5.271 5.271 4.982 0.289 RESID 56 (K): CA 53.691 53.691 54.414 -0.723 RESID 56 (K): CB 35.803 35.803 35.106 0.697 RESID 56 (K): H 7.501 7.501 7.858 -0.357 RESID 57 (W): N 123.638 123.638 121.460 2.178 RESID 57 (W): HA 4.665 4.665 4.858 -0.193 RESID 57 (W): CA 57.762 57.762 56.228 1.534 RESID 57 (W): CB 31.550 31.550 31.271 0.279 RESID 57 (W): H 9.453 9.453 8.704 0.749 RESID 58 (H): N 125.312 125.312 125.619 -0.307 RESID 58 (H): HA 4.539 4.539 5.025 -0.486 RESID 58 (H): CA 57.184 57.184 57.675 -0.491 RESID 58 (H): CB 30.325 30.325 31.354 -1.029 RESID 58 (H): H 9.024 9.024 8.692 0.332 RESID 59 (Y): N 126.691 126.691 123.488 3.203 RESID 59 (Y): HA 4.352 4.352 4.242 0.110 RESID 59 (Y): CA 59.699 59.699 59.855 -0.155 RESID 59 (Y): CB 36.527 36.527 38.181 -1.655 RESID 59 (Y): H 8.079 8.079 8.613 -0.534 RESID 60 (L): N 114.859 114.859 117.454 -2.595 RESID 60 (L): HA 4.237 4.237 4.361 -0.124 RESID 60 (L): CA 56.099 56.099 55.178 0.921 RESID 60 (L): CB 40.554 40.554 40.481 0.073 RESID 60 (L): H 9.307 9.307 8.060 1.247 RESID 61 (C): N 114.415 114.415 116.500 -2.085 RESID 61 (C): HA 5.246 5.246 4.603 0.643 RESID 61 (C): CA 57.433 57.433 57.880 -0.447 RESID 61 (C): CB 28.066 28.066 30.673 -2.607 RESID 61 (C): H 8.421 8.421 7.818 0.603 RESID 62 (L): N 122.413 122.413 122.160 0.253 RESID 62 (L): HA 4.747 4.747 4.206 0.541 RESID 62 (L): CA 54.438 54.438 57.500 -3.062 RESID 62 (L): CB 41.039 41.039 41.593 -0.554 RESID 62 (L): H 7.702 7.702 7.435 0.267 RESID 63 (R): N 122.839 122.839 121.387 1.452 RESID 63 (R): H 9.301 9.301 9.133 0.168 RESID 64 (R): N 111.512 111.512 119.961 -8.449 RESID 64 (R): HA 5.486 5.486 4.657 0.829 RESID 64 (R): CA 53.645 53.645 55.276 -1.631 RESID 64 (R): CB 35.005 35.005 31.319 3.686 RESID 64 (R): H 7.457 7.457 7.766 -0.309 RESID 65 (Y): N 115.127 115.127 120.455 -5.328 RESID 65 (Y): HA 5.540 5.540 5.187 0.353 RESID 65 (Y): CA 56.189 56.189 55.213 0.976 RESID 65 (Y): CB 39.514 39.514 40.909 -1.395 RESID 65 (Y): H 8.340 8.340 8.505 -0.165 RESID 66 (G): N 104.938 104.938 108.602 -3.664 RESID 66 (G): CA 45.900 45.900 43.550 2.350 RESID 66 (G): H 8.950 8.950 8.672 0.278 RESID 67 (Y): N 117.143 117.143 119.706 -2.563 RESID 67 (Y): HA 5.562 5.562 5.569 -0.007 RESID 67 (Y): CA 55.485 55.485 56.730 -1.244 RESID 67 (Y): CB 43.347 43.347 41.725 1.622 RESID 67 (Y): H 8.022 8.022 7.886 0.136 RESID 68 (D): N 119.290 119.290 128.007 -8.717 RESID 68 (D): HA 3.830 3.830 3.945 -0.115 RESID 68 (D): CA 55.442 55.442 54.016 1.426 RESID 68 (D): CB 46.016 46.016 42.054 3.962 RESID 68 (D): H 8.656 8.656 8.965 -0.309 RESID 69 (S): N 119.561 119.561 122.805 -3.244 RESID 69 (S): HA 4.040 4.040 4.164 -0.124 RESID 69 (S): CB 59.170 59.170 61.976 -2.806 RESID 69 (S): H 8.957 8.957 8.597 0.360 RESID 70 (N): N 119.438 119.438 112.256 7.182 RESID 70 (N): HA 5.132 5.132 4.527 0.605 RESID 70 (N): CA 51.988 51.988 54.789 -2.801 RESID 70 (N): CB 37.278 37.278 36.954 0.324 RESID 70 (N): H 8.502 8.502 8.930 -0.428 RESID 71 (L): N 120.481 120.481 119.815 0.666 RESID 71 (L): HA 5.565 5.565 4.783 0.782 RESID 71 (L): CA 53.451 53.451 53.977 -0.526 RESID 71 (L): CB 45.736 45.736 43.467 2.269 RESID 71 (L): H 8.807 8.807 7.588 1.219 RESID 72 (F): N 120.815 120.815 127.316 -6.501 RESID 72 (F): HA 5.527 5.527 5.454 0.073 RESID 72 (F): CA 55.184 55.184 55.320 -0.136 RESID 72 (F): CB 43.863 43.863 42.486 1.377 RESID 72 (F): H 9.439 9.439 9.713 -0.274 RESID 73 (S): N 120.270 120.270 119.214 1.056 RESID 73 (S): HA 5.387 5.387 4.445 0.942 RESID 73 (S): CA 54.994 54.994 55.098 -0.104 RESID 73 (S): CB 66.409 66.409 65.482 0.927 RESID 73 (S): H 8.597 8.597 8.242 0.355 RESID 74 (F): N 117.157 117.157 117.066 0.091 RESID 74 (F): HA 5.261 5.261 5.372 -0.111 RESID 74 (F): CA 55.699 55.699 55.717 -0.018 RESID 74 (F): CB 41.903 41.903 41.287 0.616 RESID 74 (F): H 8.050 8.050 8.002 0.048 RESID 75 (E): HA 5.736 5.736 4.967 0.769 RESID 75 (E): CA 51.709 51.709 55.156 -3.447 RESID 75 (E): CB 31.820 31.820 31.091 0.729 RESID 76 (S): N 123.656 123.656 123.736 -0.080 RESID 76 (S): HA 5.243 5.243 5.519 -0.276 RESID 76 (S): CA 56.906 56.906 57.009 -0.103 RESID 76 (S): CB 67.886 67.886 65.091 2.795 RESID 76 (S): H 9.930 9.930 8.946 0.984 RESID 77 (G): N 105.906 105.906 111.232 -5.326 RESID 77 (G): CA 45.000 45.000 44.288 0.711 RESID 77 (G): H 8.939 8.939 9.018 -0.079 RESID 78 (R): N 114.676 114.676 117.597 -2.921 RESID 78 (R): HA 4.017 4.017 4.001 0.016 RESID 78 (R): H 9.680 9.680 8.407 1.273 RESID 79 (R): N 121.801 121.801 120.436 1.365 RESID 79 (R): HA 4.573 4.573 4.442 0.131 RESID 79 (R): CA 54.928 54.928 56.163 -1.235 RESID 79 (R): CB 27.070 27.070 31.076 -4.006 RESID 79 (R): H 9.389 9.389 8.523 0.866 RESID 80 (C): N 113.901 113.901 118.738 -4.837 RESID 80 (C): HA 4.888 4.888 4.726 0.162 RESID 80 (C): CA 55.965 55.965 57.457 -1.492 RESID 80 (C): CB 29.598 29.598 31.108 -1.510 RESID 80 (C): H 7.994 7.994 8.340 -0.346 RESID 81 (Q): N 122.839 122.839 123.105 -0.266 RESID 81 (Q): HA 4.096 4.096 4.013 0.083 RESID 81 (Q): CA 58.939 58.939 58.448 0.491 RESID 81 (Q): CB 28.340 28.340 29.075 -0.735 RESID 81 (Q): H 8.950 8.950 8.821 0.129 RESID 82 (T): N 107.297 107.297 109.784 -2.487 RESID 82 (T): HA 4.207 4.207 4.470 -0.263 RESID 82 (T): CA 63.147 63.147 62.019 1.128 RESID 82 (T): CB 70.591 70.591 69.427 1.164 RESID 82 (T): H 8.345 8.345 8.296 0.049 RESID 83 (G): N 112.681 112.681 110.230 2.451 RESID 83 (G): CA 43.994 43.994 44.727 -0.733 RESID 83 (G): H 7.820 7.820 7.998 -0.178 RESID 84 (Q): N 119.972 119.972 123.166 -3.194 RESID 84 (Q): H 8.622 8.622 8.343 0.279 RESID 85 (G): N 111.040 111.040 106.140 4.900 RESID 85 (G): H 8.056 8.056 8.251 -0.195 RESID 86 (I): N 121.645 121.645 124.442 -2.797 RESID 86 (I): HA 4.286 4.286 4.197 0.089 RESID 86 (I): CA 60.162 60.162 60.576 -0.414 RESID 86 (I): CB 38.542 38.542 35.870 2.672 RESID 86 (I): H 8.021 8.021 8.157 -0.136 RESID 87 (F): N 123.890 123.890 130.230 -6.340 RESID 87 (F): HA 4.626 4.626 4.531 0.095 RESID 87 (F): CA 54.944 54.944 54.163 0.780 RESID 87 (F): CB 42.003 42.003 40.928 1.075 RESID 87 (F): H 8.476 8.476 8.678 -0.202 RESID 88 (A): N 124.824 124.824 129.346 -4.522 RESID 88 (A): HA 5.281 5.281 4.099 1.182 RESID 88 (A): CA 50.204 50.204 49.727 0.477 RESID 88 (A): CB 22.335 22.335 21.165 1.170 RESID 88 (A): H 9.149 9.149 8.161 0.988 RESID 89 (F): N 118.047 118.047 119.261 -1.214 RESID 89 (F): HA 5.445 5.445 4.953 0.492 RESID 89 (F): CA 55.705 55.705 55.829 -0.124 RESID 89 (F): CB 43.496 43.496 42.700 0.796 RESID 89 (F): H 9.423 9.423 9.043 0.381 RESID 90 (K): N 122.937 122.937 124.983 -2.046 RESID 90 (K): HA 5.505 5.505 4.552 0.953 RESID 90 (K): CA 54.828 54.828 56.240 -1.412 RESID 90 (K): CB 34.013 34.013 31.666 2.347 RESID 90 (K): H 9.943 9.943 9.105 0.838 RESID 91 (C): N 126.115 126.115 123.634 2.481 RESID 91 (C): HA 4.753 4.753 4.565 0.188 RESID 91 (C): CA 58.175 58.175 57.176 0.999 RESID 91 (C): CB 28.809 28.809 29.255 -0.446 RESID 91 (C): H 9.689 9.689 8.501 1.188 RESID 92 (A): HA 4.431 4.431 4.360 0.071 RESID 92 (A): CA 54.710 54.710 53.903 0.807 RESID 92 (A): CB 17.863 17.863 18.477 -0.613 RESID 93 (R): N 117.248 117.248 118.383 -1.135 RESID 93 (R): HA 5.012 5.012 4.284 0.728 RESID 93 (R): CA 53.957 53.957 52.817 1.140 RESID 93 (R): CB 30.803 30.803 27.729 3.074 RESID 93 (R): H 7.964 7.964 7.427 0.537 RESID 94 (A): N 122.369 122.369 124.459 -2.090 RESID 94 (A): HA 3.523 3.523 4.008 -0.485 RESID 94 (A): CA 55.971 55.971 56.520 -0.548 RESID 94 (A): CB 18.096 18.096 18.827 -0.731 RESID 94 (A): H 7.310 7.310 8.325 -1.015 RESID 95 (E): N 116.205 116.205 117.947 -1.742 RESID 95 (E): HA 2.480 2.480 2.816 -0.336 RESID 95 (E): CA 58.696 58.696 59.146 -0.450 RESID 95 (E): CB 29.061 29.061 27.824 1.237 RESID 95 (E): H 8.376 8.376 8.604 -0.228 RESID 96 (E): N 119.188 119.188 120.385 -1.197 RESID 96 (E): HA 3.967 3.967 4.050 -0.083 RESID 96 (E): CA 58.900 58.900 58.106 0.794 RESID 96 (E): CB 30.030 30.030 28.978 1.052 RESID 96 (E): H 7.418 7.418 7.855 -0.437 RESID 97 (L): N 123.654 123.654 120.749 2.905 RESID 97 (L): HA 3.014 3.014 4.161 -1.147 RESID 97 (L): CA 58.719 58.719 58.452 0.267 RESID 97 (L): CB 41.013 41.013 41.885 -0.872 RESID 97 (L): H 7.847 7.847 8.581 -0.734 RESID 98 (F): N 118.746 118.746 119.450 -0.704 RESID 98 (F): HA 3.793 3.793 4.354 -0.561 RESID 98 (F): CA 61.696 61.696 61.503 0.193 RESID 98 (F): H 8.076 8.076 9.126 -1.050 RESID 99 (N): N 117.017 117.017 117.530 -0.513 RESID 99 (N): HA 4.220 4.220 3.852 0.368 RESID 99 (N): CA 55.466 55.466 56.513 -1.047 RESID 99 (N): CB 37.281 37.281 38.382 -1.101 RESID 99 (N): H 8.622 8.622 8.053 0.569 RESID 100 (M): N 121.914 121.914 120.319 1.595 RESID 100 (M): HA 4.061 4.061 4.290 -0.229 RESID 100 (M): CA 58.699 58.699 58.936 -0.237 RESID 100 (M): CB 32.048 32.048 32.665 -0.617 RESID 100 (M): H 8.316 8.316 8.606 -0.290 RESID 101 (L): N 121.094 121.094 120.128 0.966 RESID 101 (L): HA 3.580 3.580 4.072 -0.492 RESID 101 (L): CA 57.426 57.426 58.135 -0.709 RESID 101 (L): CB 41.100 41.100 41.434 -0.334 RESID 101 (L): H 8.047 8.047 8.659 -0.612 RESID 102 (Q): N 116.417 116.417 117.021 -0.604 RESID 102 (Q): HA 3.914 3.914 4.095 -0.181 RESID 102 (Q): CA 58.446 58.446 59.021 -0.575 RESID 102 (Q): CB 28.687 28.687 28.317 0.370 RESID 102 (Q): H 8.195 8.195 8.476 -0.281 RESID 103 (E): N 119.096 119.096 120.946 -1.850 RESID 103 (E): HA 3.908 3.908 4.051 -0.143 RESID 103 (E): CA 58.917 58.917 58.931 -0.014 RESID 103 (E): CB 29.061 29.061 29.384 -0.323 RESID 103 (E): H 7.635 7.635 8.392 -0.757 RESID 104 (I): N 120.803 120.803 121.591 -0.788 RESID 104 (I): HA 3.601 3.601 3.592 0.009 RESID 104 (I): CA 64.710 64.710 66.155 -1.445 RESID 104 (I): CB 38.050 38.050 37.822 0.228 RESID 104 (I): H 7.965 7.965 8.720 -0.755 RESID 105 (M): N 117.016 117.016 118.877 -1.861 RESID 105 (M): HA 4.020 4.020 4.108 -0.088 RESID 105 (M): CA 57.384 57.384 59.671 -2.287 RESID 105 (M): H 8.145 8.145 8.642 -0.497 RESID 106 (Q): N 116.150 116.150 116.999 -0.849 RESID 106 (Q): HA 4.203 4.203 4.112 0.091 RESID 106 (Q): CA 56.641 56.641 58.414 -1.773 RESID 106 (Q): CB 28.113 28.113 28.568 -0.455 RESID 106 (Q): H 7.930 7.930 7.935 -0.005 RESID 107 (N): N 117.360 117.360 115.885 1.475 RESID 107 (N): HA 4.720 4.720 4.653 0.067 RESID 107 (N): CA 53.497 53.497 55.013 -1.516 RESID 107 (N): CB 38.559 38.559 39.382 -0.823 RESID 107 (N): H 7.872 7.872 8.489 -0.617 RESID 108 (N): N 118.611 118.611 116.759 1.852 RESID 108 (N): HA 4.760 4.760 4.742 0.018 RESID 108 (N): CA 52.700 52.700 54.868 -2.168 RESID 108 (N): CB 38.518 38.518 39.932 -1.414 RESID 108 (N): H 8.144 8.144 8.381 -0.237 RESID 109 (S): N 115.704 115.704 113.140 2.564 RESID 109 (S): HA 4.519 4.519 4.248 0.271 RESID 109 (S): CA 57.700 57.700 60.299 -2.599 RESID 109 (S): CB 63.150 63.150 62.952 0.198 RESID 109 (S): H 8.215 8.215 7.748 0.467 RESID 110 (I): N 121.954 121.954 118.408 3.546 RESID 110 (I): HA 4.212 4.212 3.809 0.403 RESID 110 (I): CA 60.886 60.886 62.086 -1.200 RESID 110 (I): CB 38.235 38.235 36.800 1.435 RESID 110 (I): H 8.061 8.061 8.013 0.048 RESID 111 (N): N 122.386 122.386 123.325 -0.939 RESID 111 (N): HA 4.782 4.782 5.000 -0.218 RESID 111 (N): CA 52.734 52.734 52.401 0.333 RESID 111 (N): CB 38.800 38.800 40.461 -1.661 RESID 111 (N): H 8.376 8.376 8.327 0.049 RESID 112 (V): N 120.830 120.830 122.957 -2.127 RESID 112 (V): HA 4.185 4.185 3.968 0.217 RESID 112 (V): CA 61.660 61.660 63.865 -2.205 RESID 112 (V): CB 32.330 32.330 32.195 0.135 RESID 112 (V): H 8.067 8.067 8.567 -0.500 RESID 113 (V): N 124.249 124.249 116.134 8.115 RESID 113 (V): HA 4.115 4.115 4.025 0.090 RESID 113 (V): CA 61.450 61.450 62.260 -0.809 RESID 113 (V): CB 32.345 32.345 33.545 -1.200 RESID 113 (V): H 8.167 8.167 7.563 0.604 RESID 114 (E): N 125.288 125.288 121.547 3.741 RESID 114 (E): HA 4.309 4.309 4.152 0.157 RESID 114 (E): CA 55.690 55.690 56.957 -1.267 RESID 114 (E): CB 30.050 30.050 29.366 0.684 RESID 114 (E): H 8.405 8.405 8.268 0.137 RESID 115 (E): N 123.990 123.990 121.921 2.069 RESID 115 (E): HA 4.563 4.563 4.568 -0.005 RESID 115 (E): CA 53.725 53.725 53.967 -0.242 RESID 115 (E): CB 29.435 29.435 30.219 -0.784 RESID 115 (E): H 8.392 8.392 8.255 0.137 RESID 116 (P): HA 4.430 4.430 4.313 0.117 RESID 116 (P): CA 62.670 62.670 62.762 -0.092 RESID 116 (P): CB 31.655 31.655 31.452 0.203 RESID 117 (V): N 121.339 121.339 120.970 0.369 RESID 117 (V): HA 4.076 4.076 3.697 0.379 RESID 117 (V): CA 61.990 61.990 62.448 -0.458 RESID 117 (V): CB 31.820 31.820 30.953 0.867 RESID 117 (V): H 8.266 8.266 8.025 0.241 RESID 118 (V): N 124.762 124.762 125.557 -0.795 RESID 118 (V): HA 4.116 4.116 3.811 0.305 RESID 118 (V): H 8.202 8.202 8.092 0.110 RESID 119 (E): N 125.304 125.304 126.203 -0.899 RESID 119 (E): H 8.479 8.479 8.661 -0.182 RESID 120 (R): HA 4.395 4.395 4.179 0.216 RESID 120 (R): CA 55.350 55.350 56.221 -0.871 RESID 120 (R): CB 30.565 30.565 29.514 1.051 RESID 121 (N): N 120.465 120.465 124.640 -4.175 RESID 121 (N): HA 4.754 4.754 4.650 0.104 RESID 121 (N): H 8.536 8.536 8.655 -0.119 N HA C CA CB H RESID 10 (M): 2.084 0.222 ----- -3.485 -0.090 0.351 RESID 11 (D): 1.833 0.273 ----- -2.104 -1.565 0.324 RESID 12 (T): -0.231 0.173 ----- -2.428 -0.480 -0.259 RESID 13 (V): 2.546 0.544 ----- -4.491 0.103 0.406 RESID 14 (P): ----- -0.148 ----- 0.186 1.031 ----- RESID 15 (D): 0.903 0.266 ----- -2.408 0.921 -0.126 RESID 16 (N): -0.523 -0.362 ----- -0.429 -4.397 -0.204 RESID 17 (H): -0.166 -0.348 ----- 0.507 -1.636 -0.602 RESID 18 (R): -5.597 0.097 ----- -0.667 -0.371 -0.363 RESID 19 (N): 0.599 0.417 ----- -2.055 -0.606 0.582 RESID 20 (K): -3.336 0.836 ----- -0.622 3.078 -0.127 RESID 21 (F): -7.262 -0.104 ----- 1.332 0.499 1.115 RESID 22 (K): -1.572 0.270 ----- 0.985 0.007 0.242 RESID 23 (V): -0.390 1.185 ----- -0.929 2.459 1.158 RESID 24 (I): 1.446 0.384 ----- 0.258 2.819 0.522 RESID 25 (N): 1.044 -0.374 ----- 0.781 1.248 0.663 RESID 26 (V): 0.776 0.367 ----- -1.971 0.945 0.082 RESID 27 (D): -9.032 -0.738 ----- -2.479 ----- -0.663 RESID 28 (D): -12.079 -0.136 ----- 0.258 -0.840 -0.996 RESID 29 (D): -1.179 0.082 ----- -0.365 0.494 -0.201 RESID 30 (G): -0.035 ----- ----- -0.868 ----- -0.046 RESID 31 (N): 1.290 -0.241 ----- 0.657 -2.073 0.589 RESID 32 (E): -4.735 -0.224 ----- 0.054 ----- -0.350 RESID 33 (L): 3.191 0.105 ----- -1.046 -0.695 0.745 RESID 34 (G): 2.905 ----- ----- 0.572 ----- 0.832 RESID 35 (S): 1.037 0.406 ----- 0.401 0.445 0.275 RESID 36 (G): -1.553 ----- ----- 1.864 ----- 0.586 RESID 37 (I): 2.871 0.474 ----- -1.124 -1.279 0.441 RESID 38 (M): 5.622 0.920 ----- -0.437 1.859 0.412 RESID 39 (E): 1.464 0.901 ----- -2.152 4.369 1.038 RESID 40 (L): -3.468 0.465 ----- 0.106 -0.070 -0.681 RESID 41 (T): -1.612 0.362 ----- -0.628 -1.361 0.279 RESID 42 (D): 0.104 0.392 ----- -0.846 -0.859 0.156 RESID 43 (T): -1.652 0.956 ----- 0.135 0.576 0.517 RESID 44 (E): -2.945 -0.802 ----- -1.086 0.359 -0.775 RESID 45 (L): -5.583 -0.061 ----- -0.637 1.675 -0.950 RESID 46 (I): -1.728 0.284 ----- 0.029 3.720 0.000 RESID 47 (L): -4.329 0.352 ----- -1.308 3.076 0.819 RESID 48 (Y): 0.595 0.291 ----- 0.057 2.064 0.994 RESID 49 (T): -0.818 0.219 ----- -0.319 0.214 0.871 RESID 50 (R): -0.260 0.056 ----- -1.917 -0.628 -0.264 RESID 51 (K): 0.685 -0.309 ----- 0.056 -1.294 0.295 RESID 52 (R): -4.659 0.174 ----- -1.389 0.825 -0.014 RESID 53 (D): 3.894 0.409 ----- -1.224 -0.083 0.164 RESID 54 (S): -0.136 0.786 ----- -2.422 3.075 0.096 RESID 55 (V): -1.850 -0.023 ----- -2.311 0.397 -0.502 RESID 56 (K): 2.001 0.289 ----- -0.723 0.697 -0.357 RESID 57 (W): 2.178 -0.193 ----- 1.534 0.279 0.749 RESID 58 (H): -0.307 -0.486 ----- -0.491 -1.029 0.332 RESID 59 (Y): 3.203 0.110 ----- -0.155 -1.655 -0.534 RESID 60 (L): -2.595 -0.124 ----- 0.921 0.073 1.247 RESID 61 (C): -2.085 0.643 ----- -0.447 -2.607 0.603 RESID 62 (L): 0.253 0.541 ----- -3.062 -0.554 0.267 RESID 63 (R): 1.452 ----- ----- ----- ----- 0.168 RESID 64 (R): -8.449 0.829 ----- -1.631 3.686 -0.309 RESID 65 (Y): -5.328 0.353 ----- 0.976 -1.395 -0.165 RESID 66 (G): -3.664 ----- ----- 2.350 ----- 0.278 RESID 67 (Y): -2.563 -0.007 ----- -1.244 1.622 0.136 RESID 68 (D): -8.717 -0.115 ----- 1.426 3.962 -0.309 RESID 69 (S): -3.244 -0.124 ----- ----- -2.806 0.360 RESID 70 (N): 7.182 0.605 ----- -2.801 0.324 -0.428 RESID 71 (L): 0.666 0.782 ----- -0.526 2.269 1.219 RESID 72 (F): -6.501 0.073 ----- -0.136 1.377 -0.274 RESID 73 (S): 1.056 0.942 ----- -0.104 0.927 0.355 RESID 74 (F): 0.091 -0.111 ----- -0.018 0.616 0.048 RESID 75 (E): ----- 0.769 ----- -3.447 0.729 ----- RESID 76 (S): -0.080 -0.276 ----- -0.103 2.795 0.984 RESID 77 (G): -5.326 ----- ----- 0.711 ----- -0.079 RESID 78 (R): -2.921 0.016 ----- ----- ----- 1.273 RESID 79 (R): 1.365 0.131 ----- -1.235 -4.006 0.866 RESID 80 (C): -4.837 0.162 ----- -1.492 -1.510 -0.346 RESID 81 (Q): -0.266 0.083 ----- 0.491 -0.735 0.129 RESID 82 (T): -2.487 -0.263 ----- 1.128 1.164 0.049 RESID 83 (G): 2.451 ----- ----- -0.733 ----- -0.178 RESID 84 (Q): -3.194 ----- ----- ----- ----- 0.279 RESID 85 (G): 4.900 ----- ----- ----- ----- -0.195 RESID 86 (I): -2.797 0.089 ----- -0.414 2.672 -0.136 RESID 87 (F): -6.340 0.095 ----- 0.780 1.075 -0.202 RESID 88 (A): -4.522 1.182 ----- 0.477 1.170 0.988 RESID 89 (F): -1.214 0.492 ----- -0.124 0.796 0.381 RESID 90 (K): -2.046 0.953 ----- -1.412 2.347 0.838 RESID 91 (C): 2.481 0.188 ----- 0.999 -0.446 1.188 RESID 92 (A): ----- 0.071 ----- 0.807 -0.613 ----- RESID 93 (R): -1.135 0.728 ----- 1.140 3.074 0.537 RESID 94 (A): -2.090 -0.485 ----- -0.548 -0.731 -1.015 RESID 95 (E): -1.742 -0.336 ----- -0.450 1.237 -0.228 RESID 96 (E): -1.197 -0.083 ----- 0.794 1.052 -0.437 RESID 97 (L): 2.905 -1.147 ----- 0.267 -0.872 -0.734 RESID 98 (F): -0.704 -0.561 ----- 0.193 ----- -1.050 RESID 99 (N): -0.513 0.368 ----- -1.047 -1.101 0.569 RESID 100 (M): 1.595 -0.229 ----- -0.237 -0.617 -0.290 RESID 101 (L): 0.966 -0.492 ----- -0.709 -0.334 -0.612 RESID 102 (Q): -0.604 -0.181 ----- -0.575 0.370 -0.281 RESID 103 (E): -1.850 -0.143 ----- -0.014 -0.323 -0.757 RESID 104 (I): -0.788 0.009 ----- -1.445 0.228 -0.755 RESID 105 (M): -1.861 -0.088 ----- -2.287 ----- -0.497 RESID 106 (Q): -0.849 0.091 ----- -1.773 -0.455 -0.005 RESID 107 (N): 1.475 0.067 ----- -1.516 -0.823 -0.617 RESID 108 (N): 1.852 0.018 ----- -2.168 -1.414 -0.237 RESID 109 (S): 2.564 0.271 ----- -2.599 0.198 0.467 RESID 110 (I): 3.546 0.403 ----- -1.200 1.435 0.048 RESID 111 (N): -0.939 -0.218 ----- 0.333 -1.661 0.049 RESID 112 (V): -2.127 0.217 ----- -2.205 0.135 -0.500 RESID 113 (V): 8.115 0.090 ----- -0.809 -1.200 0.604 RESID 114 (E): 3.741 0.157 ----- -1.267 0.684 0.137 RESID 115 (E): 2.069 -0.005 ----- -0.242 -0.784 0.137 RESID 116 (P): ----- 0.117 ----- -0.092 0.203 ----- RESID 117 (V): 0.369 0.379 ----- -0.458 0.867 0.241 RESID 118 (V): -0.795 0.305 ----- ----- ----- 0.110 RESID 119 (E): -0.899 ----- ----- ----- ----- -0.182 RESID 120 (R): ----- 0.216 ----- -0.871 1.051 ----- RESID 121 (N): -4.175 0.104 ----- ----- ----- -0.119 DATA CS_STAT_INFO N RMS: 3.408 ppm Count: 107 Average Difference: 0.795 +/- 3.330 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 117 Average Difference: -0.152 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.397 ppm Count: 105 Average Difference: 0.626 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.656 ppm Count: 96 Average Difference: -0.304 +/- 1.637 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 107 Average Difference: -0.105 +/- 0.558 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.922 -0.303 RESID 9 (H): CA 56.148 56.148 55.284 0.864 RESID 9 (H): CB 29.609 29.609 29.922 -0.313 RESID 10 (M): N 120.964 120.964 120.637 0.327 RESID 10 (M): HA 4.395 4.395 4.413 -0.018 RESID 10 (M): CA 55.153 55.153 56.732 -1.579 RESID 10 (M): CB 32.293 32.293 33.337 -1.044 RESID 10 (M): H 8.274 8.274 8.093 0.181 RESID 11 (D): N 120.989 120.989 114.512 6.477 RESID 11 (D): HA 4.746 4.746 4.632 0.114 RESID 11 (D): CA 54.200 54.200 54.610 -0.410 RESID 11 (D): CB 40.200 40.200 40.116 0.084 RESID 11 (D): H 8.281 8.281 8.297 -0.016 RESID 12 (T): N 113.244 113.244 113.121 0.123 RESID 12 (T): HA 4.312 4.312 4.234 0.078 RESID 12 (T): CA 61.218 61.218 61.826 -0.608 RESID 12 (T): CB 69.316 69.316 67.071 2.245 RESID 12 (T): H 7.979 7.979 7.895 0.084 RESID 13 (V): N 123.579 123.579 123.155 0.424 RESID 13 (V): HA 4.404 4.404 4.088 0.316 RESID 13 (V): CA 59.234 59.234 60.650 -1.416 RESID 13 (V): CB 32.299 32.299 32.947 -0.648 RESID 13 (V): H 8.021 8.021 7.722 0.299 RESID 14 (P): HA 4.427 4.427 4.285 0.142 RESID 14 (P): CA 62.900 62.900 65.239 -2.339 RESID 14 (P): CB 31.790 31.790 32.310 -0.520 RESID 15 (D): N 120.556 120.556 111.189 9.367 RESID 15 (D): HA 4.452 4.452 4.564 -0.112 RESID 15 (D): CA 54.421 54.421 53.915 0.506 RESID 15 (D): CB 40.558 40.558 42.009 -1.451 RESID 15 (D): H 8.471 8.471 8.737 -0.266 RESID 16 (N): N 116.991 116.991 116.709 0.282 RESID 16 (N): HA 4.604 4.604 4.539 0.065 RESID 16 (N): CA 52.282 52.282 53.440 -1.158 RESID 16 (N): CB 37.731 37.731 39.303 -1.572 RESID 16 (N): H 8.111 8.111 7.750 0.361 RESID 17 (H): N 119.335 119.335 119.030 0.305 RESID 17 (H): HA 4.412 4.412 4.159 0.253 RESID 17 (H): CA 56.436 56.436 59.131 -2.695 RESID 17 (H): CB 30.009 30.009 28.128 1.881 RESID 17 (H): H 8.014 8.014 8.241 -0.227 RESID 18 (R): N 122.269 122.269 122.153 0.116 RESID 18 (R): HA 3.983 3.983 4.305 -0.322 RESID 18 (R): CA 57.419 57.419 57.038 0.381 RESID 18 (R): CB 29.781 29.781 31.662 -1.881 RESID 18 (R): H 8.209 8.209 8.331 -0.122 RESID 19 (N): N 114.495 114.495 115.532 -1.037 RESID 19 (N): HA 4.715 4.715 4.281 0.434 RESID 19 (N): CA 52.723 52.723 53.309 -0.585 RESID 19 (N): CB 38.034 38.034 39.155 -1.121 RESID 19 (N): H 8.565 8.565 8.026 0.539 RESID 20 (K): N 117.932 117.932 122.197 -4.265 RESID 20 (K): HA 5.257 5.257 4.236 1.021 RESID 20 (K): CA 54.736 54.736 55.355 -0.619 RESID 20 (K): CB 35.015 35.015 31.614 3.401 RESID 20 (K): H 7.040 7.040 7.157 -0.117 RESID 21 (F): N 120.620 120.620 127.875 -7.255 RESID 21 (F): HA 4.509 4.509 4.603 -0.094 RESID 21 (F): CA 55.921 55.921 54.491 1.430 RESID 21 (F): CB 42.198 42.198 41.498 0.700 RESID 21 (F): H 9.389 9.389 8.248 1.141 RESID 22 (K): N 125.637 125.637 127.447 -1.810 RESID 22 (K): HA 4.737 4.737 4.498 0.239 RESID 22 (K): CA 56.972 56.972 55.972 1.000 RESID 22 (K): CB 31.306 31.306 31.177 0.129 RESID 22 (K): H 9.258 9.258 8.936 0.322 RESID 23 (V): N 118.282 118.282 119.140 -0.858 RESID 23 (V): HA 5.627 5.627 4.443 1.184 RESID 23 (V): CA 58.385 58.385 59.215 -0.830 RESID 23 (V): CB 36.516 36.516 34.046 2.470 RESID 23 (V): H 8.672 8.672 8.208 0.464 RESID 24 (I): N 120.397 120.397 118.841 1.556 RESID 24 (I): HA 4.813 4.813 4.537 0.276 RESID 24 (I): CA 60.161 60.161 59.844 0.317 RESID 24 (I): CB 42.068 42.068 40.536 1.532 RESID 24 (I): H 8.824 8.824 8.264 0.560 RESID 25 (N): N 127.655 127.655 127.036 0.619 RESID 25 (N): HA 4.501 4.501 4.808 -0.307 RESID 25 (N): CA 54.201 54.201 53.713 0.488 RESID 25 (N): CB 39.520 39.520 38.874 0.646 RESID 25 (N): H 9.232 9.232 8.504 0.728 RESID 26 (V): N 116.322 116.322 117.562 -1.240 RESID 26 (V): HA 5.542 5.542 5.284 0.258 RESID 26 (V): CA 57.772 57.772 59.563 -1.791 RESID 26 (V): CB 35.270 35.270 34.657 0.613 RESID 26 (V): H 7.680 7.680 7.457 0.223 RESID 27 (D): N 117.000 117.000 125.966 -8.966 RESID 27 (D): HA 4.093 4.093 4.895 -0.802 RESID 27 (D): CA 50.962 50.962 53.542 -2.580 RESID 27 (D): H 7.500 7.500 8.084 -0.584 RESID 28 (D): N 112.540 112.540 124.367 -11.827 RESID 28 (D): HA 4.171 4.171 4.336 -0.165 RESID 28 (D): CA 56.298 56.298 56.102 0.196 RESID 28 (D): CB 40.084 40.084 40.796 -0.712 RESID 28 (D): H 7.922 7.922 8.991 -1.069 RESID 29 (D): N 115.319 115.319 116.769 -1.450 RESID 29 (D): HA 4.745 4.745 4.693 0.052 RESID 29 (D): CA 53.451 53.451 53.837 -0.386 RESID 29 (D): CB 42.004 42.004 41.694 0.310 RESID 29 (D): H 7.809 7.809 8.025 -0.216 RESID 30 (G): N 108.887 108.887 108.403 0.484 RESID 30 (G): CA 44.489 44.489 45.285 -0.796 RESID 30 (G): H 8.196 8.196 8.259 -0.063 RESID 31 (N): N 119.906 119.906 118.369 1.537 RESID 31 (N): HA 4.483 4.483 4.721 -0.238 RESID 31 (N): CA 53.201 53.201 52.118 1.083 RESID 31 (N): CB 37.611 37.611 39.507 -1.896 RESID 31 (N): H 8.643 8.643 8.025 0.618 RESID 32 (E): N 119.114 119.114 125.672 -6.558 RESID 32 (E): HA 3.899 3.899 4.186 -0.287 RESID 32 (E): CA 57.461 57.461 57.526 -0.065 RESID 32 (E): H 8.525 8.525 8.971 -0.446 RESID 33 (L): N 126.117 126.117 123.121 2.996 RESID 33 (L): HA 4.609 4.609 4.432 0.177 RESID 33 (L): CA 52.925 52.925 54.021 -1.096 RESID 33 (L): CB 40.756 40.756 41.459 -0.703 RESID 33 (L): H 8.817 8.817 8.559 0.258 RESID 34 (G): N 108.970 108.970 105.324 3.646 RESID 34 (G): CA 44.989 44.989 44.417 0.572 RESID 34 (G): H 8.228 8.228 7.846 0.382 RESID 35 (S): N 118.388 118.388 117.581 0.807 RESID 35 (S): HA 5.465 5.465 4.502 0.963 RESID 35 (S): CA 57.205 57.205 58.370 -1.165 RESID 35 (S): CB 65.393 65.393 63.678 1.715 RESID 35 (S): H 8.776 8.776 8.251 0.525 RESID 36 (G): N 109.081 109.081 109.889 -0.808 RESID 36 (G): CA 45.485 45.485 43.528 1.957 RESID 36 (G): H 9.013 9.013 7.556 1.457 RESID 37 (I): N 121.560 121.560 119.064 2.496 RESID 37 (I): HA 5.104 5.104 4.782 0.322 RESID 37 (I): CA 58.122 58.122 59.291 -1.169 RESID 37 (I): CB 40.465 40.465 41.709 -1.244 RESID 37 (I): H 8.779 8.779 8.625 0.154 RESID 38 (M): N 128.553 128.553 123.171 5.382 RESID 38 (M): HA 5.735 5.735 4.837 0.898 RESID 38 (M): CA 53.008 53.008 53.550 -0.542 RESID 38 (M): CB 36.446 36.446 34.127 2.319 RESID 38 (M): H 9.827 9.827 9.435 0.392 RESID 39 (E): N 129.378 129.378 128.175 1.203 RESID 39 (E): HA 5.500 5.500 4.592 0.908 RESID 39 (E): CA 53.455 53.455 55.490 -2.035 RESID 39 (E): CB 34.536 34.536 30.125 4.411 RESID 39 (E): H 10.160 10.160 9.240 0.920 RESID 40 (L): N 127.174 127.174 130.343 -3.169 RESID 40 (L): HA 5.078 5.078 4.444 0.634 RESID 40 (L): CA 54.440 54.440 54.827 -0.387 RESID 40 (L): CB 42.013 42.013 41.497 0.516 RESID 40 (L): H 8.334 8.334 8.502 -0.168 RESID 41 (T): N 115.971 115.971 116.947 -0.976 RESID 41 (T): HA 5.012 5.012 4.589 0.423 RESID 41 (T): CA 59.113 59.113 59.448 -0.335 RESID 41 (T): CB 69.295 69.295 70.938 -1.643 RESID 41 (T): H 8.682 8.682 7.794 0.888 RESID 42 (D): N 117.467 117.467 117.770 -0.303 RESID 42 (D): HA 4.615 4.615 4.194 0.421 RESID 42 (D): CA 56.692 56.692 57.078 -0.386 RESID 42 (D): CB 39.791 39.791 40.617 -0.826 RESID 42 (D): H 8.794 8.794 8.466 0.328 RESID 43 (T): N 104.010 104.010 106.233 -2.223 RESID 43 (T): HA 4.412 4.412 3.508 0.904 RESID 43 (T): CA 61.601 61.601 61.534 0.067 RESID 43 (T): CB 71.362 71.362 70.689 0.673 RESID 43 (T): H 7.763 7.763 7.307 0.456 RESID 44 (E): N 118.980 118.980 121.874 -2.894 RESID 44 (E): HA 4.170 4.170 5.081 -0.911 RESID 44 (E): CA 53.940 53.940 54.692 -0.752 RESID 44 (E): CB 33.487 33.487 33.178 0.309 RESID 44 (E): H 7.263 7.263 7.587 -0.324 RESID 45 (L): N 122.138 122.138 127.968 -5.830 RESID 45 (L): HA 4.972 4.972 4.673 0.299 RESID 45 (L): CA 53.721 53.721 54.856 -1.135 RESID 45 (L): CB 44.238 44.238 42.497 1.741 RESID 45 (L): H 8.314 8.314 9.314 -1.000 RESID 46 (I): N 124.244 124.244 126.772 -2.528 RESID 46 (I): HA 4.724 4.724 4.472 0.252 RESID 46 (I): CA 60.310 60.310 58.688 1.622 RESID 46 (I): CB 40.490 40.490 36.243 4.247 RESID 46 (I): H 9.154 9.154 9.292 -0.138 RESID 47 (L): N 127.510 127.510 131.186 -3.676 RESID 47 (L): HA 5.266 5.266 4.981 0.285 RESID 47 (L): CA 52.706 52.706 54.093 -1.387 RESID 47 (L): CB 45.736 45.736 42.852 2.885 RESID 47 (L): H 9.378 9.378 8.479 0.899 RESID 48 (Y): N 128.014 128.014 127.573 0.441 RESID 48 (Y): HA 5.034 5.034 4.710 0.324 RESID 48 (Y): CA 56.437 56.437 56.846 -0.409 RESID 48 (Y): CB 38.791 38.791 37.066 1.725 RESID 48 (Y): H 9.724 9.724 8.860 0.864 RESID 49 (T): N 115.097 115.097 117.225 -2.128 RESID 49 (T): HA 4.813 4.813 4.477 0.336 RESID 49 (T): CA 60.349 60.349 61.126 -0.777 RESID 49 (T): CB 70.967 70.967 70.280 0.687 RESID 49 (T): H 8.659 8.659 7.819 0.840 RESID 50 (R): N 120.411 120.411 121.637 -1.226 RESID 50 (R): HA 4.199 4.199 4.216 -0.017 RESID 50 (R): CA 57.447 57.447 58.644 -1.197 RESID 50 (R): CB 29.774 29.774 30.160 -0.386 RESID 50 (R): H 8.649 8.649 8.896 -0.247 RESID 51 (K): N 117.579 117.579 116.206 1.373 RESID 51 (K): HA 4.163 4.163 4.508 -0.345 RESID 51 (K): CA 56.678 56.678 56.502 0.176 RESID 51 (K): CB 31.357 31.357 32.324 -0.967 RESID 51 (K): H 8.406 8.406 8.271 0.135 RESID 52 (R): N 116.662 116.662 121.527 -4.865 RESID 52 (R): HA 4.442 4.442 4.266 0.176 RESID 52 (R): CA 55.305 55.305 56.757 -1.452 RESID 52 (R): CB 30.750 30.750 29.862 0.888 RESID 52 (R): H 7.973 7.973 7.994 -0.021 RESID 53 (D): N 119.760 119.760 115.899 3.861 RESID 53 (D): HA 4.760 4.760 4.379 0.381 RESID 53 (D): CA 53.891 53.891 54.938 -1.047 RESID 53 (D): CB 41.007 41.007 41.127 -0.120 RESID 53 (D): H 8.066 8.066 7.861 0.205 RESID 54 (S): N 116.756 116.756 116.924 -0.168 RESID 54 (S): HA 4.891 4.891 4.118 0.773 RESID 54 (S): CA 57.072 57.072 59.240 -2.168 RESID 54 (S): CB 64.473 64.473 61.607 2.866 RESID 54 (S): H 8.477 8.477 8.290 0.187 RESID 55 (V): N 122.716 122.716 124.856 -2.140 RESID 55 (V): HA 3.948 3.948 3.905 0.043 RESID 55 (V): CA 60.456 60.456 63.444 -2.988 RESID 55 (V): CB 33.538 33.538 33.004 0.534 RESID 55 (V): H 8.334 8.334 9.133 -0.799 RESID 56 (K): N 121.568 121.568 120.325 1.243 RESID 56 (K): HA 5.271 5.271 4.990 0.281 RESID 56 (K): CA 53.691 53.691 54.609 -0.918 RESID 56 (K): CB 35.803 35.803 35.278 0.525 RESID 56 (K): H 7.501 7.501 7.863 -0.362 RESID 57 (W): N 123.638 123.638 122.795 0.843 RESID 57 (W): HA 4.665 4.665 4.802 -0.137 RESID 57 (W): CA 57.762 57.762 56.459 1.303 RESID 57 (W): CB 31.550 31.550 31.139 0.411 RESID 57 (W): H 9.453 9.453 8.569 0.884 RESID 58 (H): N 125.312 125.312 126.284 -0.972 RESID 58 (H): HA 4.539 4.539 5.231 -0.692 RESID 58 (H): CA 57.184 57.184 57.132 0.052 RESID 58 (H): CB 30.325 30.325 31.442 -1.117 RESID 58 (H): H 9.024 9.024 8.810 0.214 RESID 59 (Y): N 126.691 126.691 125.984 0.707 RESID 59 (Y): HA 4.352 4.352 4.298 0.054 RESID 59 (Y): CA 59.699 59.699 59.652 0.047 RESID 59 (Y): CB 36.527 36.527 38.288 -1.760 RESID 59 (Y): H 8.079 8.079 8.753 -0.674 RESID 60 (L): N 114.859 114.859 118.096 -3.237 RESID 60 (L): HA 4.237 4.237 4.410 -0.173 RESID 60 (L): CA 56.099 56.099 55.291 0.808 RESID 60 (L): CB 40.554 40.554 40.549 0.005 RESID 60 (L): H 9.307 9.307 8.034 1.273 RESID 61 (C): N 114.415 114.415 116.557 -2.142 RESID 61 (C): HA 5.246 5.246 4.597 0.649 RESID 61 (C): CA 57.433 57.433 58.188 -0.755 RESID 61 (C): CB 28.066 28.066 30.536 -2.470 RESID 61 (C): H 8.421 8.421 7.652 0.769 RESID 62 (L): N 122.413 122.413 123.018 -0.605 RESID 62 (L): HA 4.747 4.747 4.240 0.507 RESID 62 (L): CA 54.438 54.438 55.964 -1.526 RESID 62 (L): CB 41.039 41.039 40.100 0.939 RESID 62 (L): H 7.702 7.702 7.494 0.208 RESID 63 (R): N 122.839 122.839 122.947 -0.108 RESID 63 (R): H 9.301 9.301 8.982 0.319 RESID 64 (R): N 111.512 111.512 117.552 -6.040 RESID 64 (R): HA 5.486 5.486 4.671 0.815 RESID 64 (R): CA 53.645 53.645 55.244 -1.599 RESID 64 (R): CB 35.005 35.005 31.810 3.195 RESID 64 (R): H 7.457 7.457 7.613 -0.156 RESID 65 (Y): N 115.127 115.127 119.890 -4.763 RESID 65 (Y): HA 5.540 5.540 5.161 0.379 RESID 65 (Y): CA 56.189 56.189 55.298 0.891 RESID 65 (Y): CB 39.514 39.514 40.792 -1.278 RESID 65 (Y): H 8.340 8.340 8.468 -0.128 RESID 66 (G): N 104.938 104.938 108.866 -3.928 RESID 66 (G): CA 45.900 45.900 43.583 2.317 RESID 66 (G): H 8.950 8.950 8.656 0.294 RESID 67 (Y): N 117.143 117.143 120.246 -3.103 RESID 67 (Y): HA 5.562 5.562 5.521 0.041 RESID 67 (Y): CA 55.485 55.485 57.001 -1.516 RESID 67 (Y): CB 43.347 43.347 41.122 2.225 RESID 67 (Y): H 8.022 8.022 7.981 0.041 RESID 68 (D): N 119.290 119.290 125.486 -6.196 RESID 68 (D): HA 3.830 3.830 4.209 -0.379 RESID 68 (D): CA 55.442 55.442 51.864 3.578 RESID 68 (D): CB 46.016 46.016 43.203 2.813 RESID 68 (D): H 8.656 8.656 9.177 -0.521 RESID 69 (S): N 119.561 119.561 117.111 2.450 RESID 69 (S): HA 4.040 4.040 4.178 -0.138 RESID 69 (S): CB 59.170 59.170 61.641 -2.470 RESID 69 (S): H 8.957 8.957 8.534 0.423 RESID 70 (N): N 119.438 119.438 115.539 3.899 RESID 70 (N): HA 5.132 5.132 4.575 0.557 RESID 70 (N): CA 51.988 51.988 54.320 -2.332 RESID 70 (N): CB 37.278 37.278 37.231 0.047 RESID 70 (N): H 8.502 8.502 8.781 -0.279 RESID 71 (L): N 120.481 120.481 119.065 1.416 RESID 71 (L): HA 5.565 5.565 5.017 0.548 RESID 71 (L): CA 53.451 53.451 54.265 -0.814 RESID 71 (L): CB 45.736 45.736 44.505 1.231 RESID 71 (L): H 8.807 8.807 8.625 0.182 RESID 72 (F): N 120.815 120.815 126.943 -6.128 RESID 72 (F): HA 5.527 5.527 5.450 0.077 RESID 72 (F): CA 55.184 55.184 55.443 -0.259 RESID 72 (F): CB 43.863 43.863 42.617 1.246 RESID 72 (F): H 9.439 9.439 9.639 -0.200 RESID 73 (S): N 120.270 120.270 118.685 1.585 RESID 73 (S): HA 5.387 5.387 4.258 1.129 RESID 73 (S): CA 54.994 54.994 55.385 -0.391 RESID 73 (S): CB 66.409 66.409 65.515 0.894 RESID 73 (S): H 8.597 8.597 8.103 0.494 RESID 74 (F): N 117.157 117.157 115.733 1.424 RESID 74 (F): HA 5.261 5.261 5.288 -0.027 RESID 74 (F): CA 55.699 55.699 56.147 -0.448 RESID 74 (F): CB 41.903 41.903 41.382 0.521 RESID 74 (F): H 8.050 8.050 7.661 0.389 RESID 75 (E): HA 5.736 5.736 4.940 0.796 RESID 75 (E): CA 51.709 51.709 54.451 -2.742 RESID 75 (E): CB 31.820 31.820 30.564 1.256 RESID 76 (S): N 123.656 123.656 122.511 1.145 RESID 76 (S): HA 5.243 5.243 5.163 0.080 RESID 76 (S): CA 56.906 56.906 57.402 -0.496 RESID 76 (S): CB 67.886 67.886 64.273 3.612 RESID 76 (S): H 9.930 9.930 8.986 0.944 RESID 77 (G): N 105.906 105.906 110.690 -4.784 RESID 77 (G): CA 45.000 45.000 45.099 -0.099 RESID 77 (G): H 8.939 8.939 9.047 -0.108 RESID 78 (R): N 114.676 114.676 116.990 -2.314 RESID 78 (R): HA 4.017 4.017 4.711 -0.694 RESID 78 (R): H 9.680 9.680 7.437 2.243 RESID 79 (R): N 121.801 121.801 121.045 0.756 RESID 79 (R): HA 4.573 4.573 4.319 0.254 RESID 79 (R): CA 54.928 54.928 57.296 -2.368 RESID 79 (R): CB 27.070 27.070 30.536 -3.466 RESID 79 (R): H 9.389 9.389 8.688 0.701 RESID 80 (C): N 113.901 113.901 118.758 -4.857 RESID 80 (C): HA 4.888 4.888 4.604 0.284 RESID 80 (C): CA 55.965 55.965 57.050 -1.085 RESID 80 (C): CB 29.598 29.598 31.261 -1.663 RESID 80 (C): H 7.994 7.994 7.764 0.230 RESID 81 (Q): N 122.839 122.839 120.932 1.907 RESID 81 (Q): HA 4.096 4.096 3.994 0.102 RESID 81 (Q): CA 58.939 58.939 58.649 0.290 RESID 81 (Q): CB 28.340 28.340 29.048 -0.708 RESID 81 (Q): H 8.950 8.950 8.733 0.217 RESID 82 (T): N 107.297 107.297 109.883 -2.586 RESID 82 (T): HA 4.207 4.207 4.339 -0.132 RESID 82 (T): CA 63.147 63.147 61.955 1.192 RESID 82 (T): CB 70.591 70.591 69.022 1.569 RESID 82 (T): H 8.345 8.345 8.049 0.296 RESID 83 (G): N 112.681 112.681 110.554 2.127 RESID 83 (G): CA 43.994 43.994 44.694 -0.700 RESID 83 (G): H 7.820 7.820 8.010 -0.190 RESID 84 (Q): N 119.972 119.972 124.544 -4.572 RESID 84 (Q): H 8.622 8.622 8.679 -0.057 RESID 85 (G): N 111.040 111.040 107.768 3.272 RESID 85 (G): H 8.056 8.056 7.843 0.213 RESID 86 (I): N 121.645 121.645 124.050 -2.405 RESID 86 (I): HA 4.286 4.286 4.268 0.018 RESID 86 (I): CA 60.162 60.162 62.282 -2.120 RESID 86 (I): CB 38.542 38.542 36.513 2.029 RESID 86 (I): H 8.021 8.021 8.411 -0.390 RESID 87 (F): N 123.890 123.890 129.549 -5.659 RESID 87 (F): HA 4.626 4.626 4.582 0.044 RESID 87 (F): CA 54.944 54.944 54.950 -0.007 RESID 87 (F): CB 42.003 42.003 41.510 0.493 RESID 87 (F): H 8.476 8.476 8.875 -0.399 RESID 88 (A): N 124.824 124.824 128.878 -4.054 RESID 88 (A): HA 5.281 5.281 4.009 1.272 RESID 88 (A): CA 50.204 50.204 49.536 0.668 RESID 88 (A): CB 22.335 22.335 21.151 1.184 RESID 88 (A): H 9.149 9.149 7.962 1.187 RESID 89 (F): N 118.047 118.047 117.811 0.236 RESID 89 (F): HA 5.445 5.445 4.847 0.598 RESID 89 (F): CA 55.705 55.705 55.652 0.053 RESID 89 (F): CB 43.496 43.496 42.728 0.768 RESID 89 (F): H 9.423 9.423 8.886 0.537 RESID 90 (K): N 122.937 122.937 125.439 -2.502 RESID 90 (K): HA 5.505 5.505 4.682 0.823 RESID 90 (K): CA 54.828 54.828 56.289 -1.461 RESID 90 (K): CB 34.013 34.013 31.607 2.406 RESID 90 (K): H 9.943 9.943 9.158 0.785 RESID 91 (C): N 126.115 126.115 122.701 3.414 RESID 91 (C): HA 4.753 4.753 4.677 0.076 RESID 91 (C): CA 58.175 58.175 57.071 1.104 RESID 91 (C): CB 28.809 28.809 29.175 -0.366 RESID 91 (C): H 9.689 9.689 8.118 1.571 RESID 92 (A): HA 4.431 4.431 4.322 0.109 RESID 92 (A): CA 54.710 54.710 54.161 0.549 RESID 92 (A): CB 17.863 17.863 18.674 -0.811 RESID 93 (R): N 117.248 117.248 117.738 -0.490 RESID 93 (R): HA 5.012 5.012 4.199 0.813 RESID 93 (R): CA 53.957 53.957 53.922 0.035 RESID 93 (R): CB 30.803 30.803 27.610 3.193 RESID 93 (R): H 7.964 7.964 8.142 -0.178 RESID 94 (A): N 122.369 122.369 124.339 -1.970 RESID 94 (A): HA 3.523 3.523 4.029 -0.506 RESID 94 (A): CA 55.971 55.971 56.403 -0.432 RESID 94 (A): CB 18.096 18.096 18.832 -0.736 RESID 94 (A): H 7.310 7.310 8.206 -0.896 RESID 95 (E): N 116.205 116.205 118.224 -2.019 RESID 95 (E): HA 2.480 2.480 2.956 -0.476 RESID 95 (E): CA 58.696 58.696 59.138 -0.442 RESID 95 (E): CB 29.061 29.061 27.717 1.344 RESID 95 (E): H 8.376 8.376 8.641 -0.265 RESID 96 (E): N 119.188 119.188 120.407 -1.219 RESID 96 (E): HA 3.967 3.967 4.039 -0.072 RESID 96 (E): CA 58.900 58.900 58.468 0.432 RESID 96 (E): CB 30.030 30.030 29.120 0.910 RESID 96 (E): H 7.418 7.418 7.879 -0.461 RESID 97 (L): N 123.654 123.654 120.591 3.063 RESID 97 (L): HA 3.014 3.014 4.139 -1.125 RESID 97 (L): CA 58.719 58.719 58.453 0.266 RESID 97 (L): CB 41.013 41.013 41.882 -0.869 RESID 97 (L): H 7.847 7.847 8.540 -0.693 RESID 98 (F): N 118.746 118.746 119.450 -0.704 RESID 98 (F): HA 3.793 3.793 4.309 -0.516 RESID 98 (F): CA 61.696 61.696 61.498 0.198 RESID 98 (F): H 8.076 8.076 9.121 -1.045 RESID 99 (N): N 117.017 117.017 118.897 -1.880 RESID 99 (N): HA 4.220 4.220 4.218 0.002 RESID 99 (N): CA 55.466 55.466 56.218 -0.752 RESID 99 (N): CB 37.281 37.281 38.451 -1.170 RESID 99 (N): H 8.622 8.622 8.238 0.384 RESID 100 (M): N 121.914 121.914 120.664 1.250 RESID 100 (M): HA 4.061 4.061 4.219 -0.158 RESID 100 (M): CA 58.699 58.699 59.320 -0.621 RESID 100 (M): CB 32.048 32.048 32.689 -0.641 RESID 100 (M): H 8.316 8.316 8.565 -0.249 RESID 101 (L): N 121.094 121.094 120.620 0.474 RESID 101 (L): HA 3.580 3.580 4.104 -0.524 RESID 101 (L): CA 57.426 57.426 58.111 -0.685 RESID 101 (L): CB 41.100 41.100 41.469 -0.369 RESID 101 (L): H 8.047 8.047 8.817 -0.770 RESID 102 (Q): N 116.417 116.417 117.353 -0.936 RESID 102 (Q): HA 3.914 3.914 4.114 -0.200 RESID 102 (Q): CA 58.446 58.446 58.807 -0.361 RESID 102 (Q): CB 28.687 28.687 28.235 0.452 RESID 102 (Q): H 8.195 8.195 8.495 -0.300 RESID 103 (E): N 119.096 119.096 120.234 -1.138 RESID 103 (E): HA 3.908 3.908 4.109 -0.201 RESID 103 (E): CA 58.917 58.917 58.837 0.080 RESID 103 (E): CB 29.061 29.061 29.478 -0.417 RESID 103 (E): H 7.635 7.635 8.410 -0.775 RESID 104 (I): N 120.803 120.803 121.664 -0.861 RESID 104 (I): HA 3.601 3.601 3.603 -0.002 RESID 104 (I): CA 64.710 64.710 66.054 -1.344 RESID 104 (I): CB 38.050 38.050 37.747 0.303 RESID 104 (I): H 7.965 7.965 8.895 -0.930 RESID 105 (M): N 117.016 117.016 118.700 -1.684 RESID 105 (M): HA 4.020 4.020 4.174 -0.154 RESID 105 (M): CA 57.384 57.384 59.677 -2.293 RESID 105 (M): H 8.145 8.145 8.566 -0.421 RESID 106 (Q): N 116.150 116.150 117.241 -1.091 RESID 106 (Q): HA 4.203 4.203 4.093 0.110 RESID 106 (Q): CA 56.641 56.641 58.617 -1.976 RESID 106 (Q): CB 28.113 28.113 28.450 -0.337 RESID 106 (Q): H 7.930 7.930 8.074 -0.144 RESID 107 (N): N 117.360 117.360 115.385 1.975 RESID 107 (N): HA 4.720 4.720 4.736 -0.016 RESID 107 (N): CA 53.497 53.497 55.055 -1.558 RESID 107 (N): CB 38.559 38.559 39.418 -0.859 RESID 107 (N): H 7.872 7.872 8.241 -0.369 RESID 108 (N): N 118.611 118.611 116.672 1.939 RESID 108 (N): HA 4.760 4.760 4.802 -0.042 RESID 108 (N): CA 52.700 52.700 54.518 -1.818 RESID 108 (N): CB 38.518 38.518 40.694 -2.176 RESID 108 (N): H 8.144 8.144 8.377 -0.233 RESID 109 (S): N 115.704 115.704 111.846 3.858 RESID 109 (S): HA 4.519 4.519 4.143 0.376 RESID 109 (S): CA 57.700 57.700 60.873 -3.173 RESID 109 (S): CB 63.150 63.150 62.567 0.583 RESID 109 (S): H 8.215 8.215 7.987 0.228 RESID 110 (I): N 121.954 121.954 118.709 3.245 RESID 110 (I): HA 4.212 4.212 3.687 0.525 RESID 110 (I): CA 60.886 60.886 62.316 -1.430 RESID 110 (I): CB 38.235 38.235 36.182 2.053 RESID 110 (I): H 8.061 8.061 7.801 0.260 RESID 111 (N): N 122.386 122.386 122.901 -0.515 RESID 111 (N): HA 4.782 4.782 5.026 -0.244 RESID 111 (N): CA 52.734 52.734 52.546 0.188 RESID 111 (N): CB 38.800 38.800 40.576 -1.776 RESID 111 (N): H 8.376 8.376 8.566 -0.190 RESID 112 (V): N 120.830 120.830 125.065 -4.235 RESID 112 (V): HA 4.185 4.185 4.065 0.120 RESID 112 (V): CA 61.660 61.660 62.549 -0.889 RESID 112 (V): CB 32.330 32.330 30.516 1.814 RESID 112 (V): H 8.067 8.067 8.545 -0.478 RESID 113 (V): N 124.249 124.249 124.740 -0.491 RESID 113 (V): HA 4.115 4.115 3.649 0.466 RESID 113 (V): CA 61.450 61.450 63.966 -2.516 RESID 113 (V): CB 32.345 32.345 32.704 -0.359 RESID 113 (V): H 8.167 8.167 7.762 0.405 RESID 114 (E): N 125.288 125.288 116.864 8.424 RESID 114 (E): HA 4.309 4.309 4.049 0.260 RESID 114 (E): CA 55.690 55.690 57.127 -1.437 RESID 114 (E): CB 30.050 30.050 28.789 1.261 RESID 114 (E): H 8.405 8.405 8.243 0.162 RESID 115 (E): N 123.990 123.990 121.493 2.497 RESID 115 (E): HA 4.563 4.563 4.406 0.157 RESID 115 (E): CA 53.725 53.725 54.672 -0.947 RESID 115 (E): CB 29.435 29.435 30.289 -0.854 RESID 115 (E): H 8.392 8.392 8.186 0.206 RESID 116 (P): HA 4.430 4.430 4.245 0.185 RESID 116 (P): CA 62.670 62.670 64.582 -1.912 RESID 116 (P): CB 31.655 31.655 31.788 -0.133 RESID 117 (V): N 121.339 121.339 109.969 11.370 RESID 117 (V): HA 4.076 4.076 4.205 -0.129 RESID 117 (V): CA 61.990 61.990 60.843 1.147 RESID 117 (V): CB 31.820 31.820 34.376 -2.556 RESID 117 (V): H 8.266 8.266 7.460 0.806 RESID 118 (V): N 124.762 124.762 123.909 0.853 RESID 118 (V): HA 4.116 4.116 4.209 -0.093 RESID 118 (V): H 8.202 8.202 8.211 -0.009 RESID 119 (E): N 125.304 125.304 123.092 2.212 RESID 119 (E): H 8.479 8.479 8.834 -0.355 RESID 120 (R): HA 4.395 4.395 3.992 0.403 RESID 120 (R): CA 55.350 55.350 57.368 -2.018 RESID 120 (R): CB 30.565 30.565 30.241 0.324 RESID 121 (N): N 120.465 120.465 116.780 3.685 RESID 121 (N): HA 4.754 4.754 4.544 0.210 RESID 121 (N): H 8.536 8.536 8.492 0.044 N HA C CA CB H RESID 10 (M): 0.327 -0.018 ----- -1.579 -1.044 0.181 RESID 11 (D): 6.477 0.114 ----- -0.410 0.084 -0.016 RESID 12 (T): 0.123 0.078 ----- -0.608 2.245 0.084 RESID 13 (V): 0.424 0.316 ----- -1.416 -0.648 0.299 RESID 14 (P): ----- 0.142 ----- -2.339 -0.520 ----- RESID 15 (D): 9.367 -0.112 ----- 0.506 -1.451 -0.266 RESID 16 (N): 0.282 0.065 ----- -1.158 -1.572 0.361 RESID 17 (H): 0.305 0.253 ----- -2.695 1.881 -0.227 RESID 18 (R): 0.116 -0.322 ----- 0.381 -1.881 -0.122 RESID 19 (N): -1.037 0.434 ----- -0.585 -1.121 0.539 RESID 20 (K): -4.265 1.021 ----- -0.619 3.401 -0.117 RESID 21 (F): -7.255 -0.094 ----- 1.430 0.700 1.141 RESID 22 (K): -1.810 0.239 ----- 1.000 0.129 0.322 RESID 23 (V): -0.858 1.184 ----- -0.830 2.470 0.464 RESID 24 (I): 1.556 0.276 ----- 0.317 1.532 0.560 RESID 25 (N): 0.619 -0.307 ----- 0.488 0.646 0.728 RESID 26 (V): -1.240 0.258 ----- -1.791 0.613 0.223 RESID 27 (D): -8.966 -0.802 ----- -2.580 ----- -0.584 RESID 28 (D): -11.827 -0.165 ----- 0.196 -0.712 -1.069 RESID 29 (D): -1.450 0.052 ----- -0.386 0.310 -0.216 RESID 30 (G): 0.484 ----- ----- -0.796 ----- -0.063 RESID 31 (N): 1.537 -0.238 ----- 1.083 -1.896 0.618 RESID 32 (E): -6.558 -0.287 ----- -0.065 ----- -0.446 RESID 33 (L): 2.996 0.177 ----- -1.096 -0.703 0.258 RESID 34 (G): 3.646 ----- ----- 0.572 ----- 0.382 RESID 35 (S): 0.807 0.963 ----- -1.165 1.715 0.525 RESID 36 (G): -0.808 ----- ----- 1.957 ----- 1.457 RESID 37 (I): 2.496 0.322 ----- -1.169 -1.244 0.154 RESID 38 (M): 5.382 0.898 ----- -0.542 2.319 0.392 RESID 39 (E): 1.203 0.908 ----- -2.035 4.411 0.920 RESID 40 (L): -3.169 0.634 ----- -0.387 0.516 -0.168 RESID 41 (T): -0.976 0.423 ----- -0.335 -1.643 0.888 RESID 42 (D): -0.303 0.421 ----- -0.386 -0.826 0.328 RESID 43 (T): -2.223 0.904 ----- 0.067 0.673 0.456 RESID 44 (E): -2.894 -0.911 ----- -0.752 0.309 -0.324 RESID 45 (L): -5.830 0.299 ----- -1.135 1.741 -1.000 RESID 46 (I): -2.528 0.252 ----- 1.622 4.247 -0.138 RESID 47 (L): -3.676 0.285 ----- -1.387 2.885 0.899 RESID 48 (Y): 0.441 0.324 ----- -0.409 1.725 0.864 RESID 49 (T): -2.128 0.336 ----- -0.777 0.687 0.840 RESID 50 (R): -1.226 -0.017 ----- -1.197 -0.386 -0.247 RESID 51 (K): 1.373 -0.345 ----- 0.176 -0.967 0.135 RESID 52 (R): -4.865 0.176 ----- -1.452 0.888 -0.021 RESID 53 (D): 3.861 0.381 ----- -1.047 -0.120 0.205 RESID 54 (S): -0.168 0.773 ----- -2.168 2.866 0.187 RESID 55 (V): -2.140 0.043 ----- -2.988 0.534 -0.799 RESID 56 (K): 1.243 0.281 ----- -0.918 0.525 -0.362 RESID 57 (W): 0.843 -0.137 ----- 1.303 0.411 0.884 RESID 58 (H): -0.972 -0.692 ----- 0.052 -1.117 0.214 RESID 59 (Y): 0.707 0.054 ----- 0.047 -1.760 -0.674 RESID 60 (L): -3.237 -0.173 ----- 0.808 0.005 1.273 RESID 61 (C): -2.142 0.649 ----- -0.755 -2.470 0.769 RESID 62 (L): -0.605 0.507 ----- -1.526 0.939 0.208 RESID 63 (R): -0.108 ----- ----- ----- ----- 0.319 RESID 64 (R): -6.040 0.815 ----- -1.599 3.195 -0.156 RESID 65 (Y): -4.763 0.379 ----- 0.891 -1.278 -0.128 RESID 66 (G): -3.928 ----- ----- 2.317 ----- 0.294 RESID 67 (Y): -3.103 0.041 ----- -1.516 2.225 0.041 RESID 68 (D): -6.196 -0.379 ----- 3.578 2.813 -0.521 RESID 69 (S): 2.450 -0.138 ----- ----- -2.470 0.423 RESID 70 (N): 3.899 0.557 ----- -2.332 0.047 -0.279 RESID 71 (L): 1.416 0.548 ----- -0.814 1.231 0.182 RESID 72 (F): -6.128 0.077 ----- -0.259 1.246 -0.200 RESID 73 (S): 1.585 1.129 ----- -0.391 0.894 0.494 RESID 74 (F): 1.424 -0.027 ----- -0.448 0.521 0.389 RESID 75 (E): ----- 0.796 ----- -2.742 1.256 ----- RESID 76 (S): 1.145 0.080 ----- -0.496 3.612 0.944 RESID 77 (G): -4.784 ----- ----- -0.099 ----- -0.108 RESID 78 (R): -2.314 -0.694 ----- ----- ----- 2.243 RESID 79 (R): 0.756 0.254 ----- -2.368 -3.466 0.701 RESID 80 (C): -4.857 0.284 ----- -1.085 -1.663 0.230 RESID 81 (Q): 1.907 0.102 ----- 0.290 -0.708 0.217 RESID 82 (T): -2.586 -0.132 ----- 1.192 1.569 0.296 RESID 83 (G): 2.127 ----- ----- -0.700 ----- -0.190 RESID 84 (Q): -4.572 ----- ----- ----- ----- -0.057 RESID 85 (G): 3.272 ----- ----- ----- ----- 0.213 RESID 86 (I): -2.405 0.018 ----- -2.120 2.029 -0.390 RESID 87 (F): -5.659 0.044 ----- -0.007 0.493 -0.399 RESID 88 (A): -4.054 1.272 ----- 0.668 1.184 1.187 RESID 89 (F): 0.236 0.598 ----- 0.053 0.768 0.537 RESID 90 (K): -2.502 0.823 ----- -1.461 2.406 0.785 RESID 91 (C): 3.414 0.076 ----- 1.104 -0.366 1.571 RESID 92 (A): ----- 0.109 ----- 0.549 -0.811 ----- RESID 93 (R): -0.490 0.813 ----- 0.035 3.193 -0.178 RESID 94 (A): -1.970 -0.506 ----- -0.432 -0.736 -0.896 RESID 95 (E): -2.019 -0.476 ----- -0.442 1.344 -0.265 RESID 96 (E): -1.219 -0.072 ----- 0.432 0.910 -0.461 RESID 97 (L): 3.063 -1.125 ----- 0.266 -0.869 -0.693 RESID 98 (F): -0.704 -0.516 ----- 0.198 ----- -1.045 RESID 99 (N): -1.880 0.002 ----- -0.752 -1.170 0.384 RESID 100 (M): 1.250 -0.158 ----- -0.621 -0.641 -0.249 RESID 101 (L): 0.474 -0.524 ----- -0.685 -0.369 -0.770 RESID 102 (Q): -0.936 -0.200 ----- -0.361 0.452 -0.300 RESID 103 (E): -1.138 -0.201 ----- 0.080 -0.417 -0.775 RESID 104 (I): -0.861 -0.002 ----- -1.344 0.303 -0.930 RESID 105 (M): -1.684 -0.154 ----- -2.293 ----- -0.421 RESID 106 (Q): -1.091 0.110 ----- -1.976 -0.337 -0.144 RESID 107 (N): 1.975 -0.016 ----- -1.558 -0.859 -0.369 RESID 108 (N): 1.939 -0.042 ----- -1.818 -2.176 -0.233 RESID 109 (S): 3.858 0.376 ----- -3.173 0.583 0.228 RESID 110 (I): 3.245 0.525 ----- -1.430 2.053 0.260 RESID 111 (N): -0.515 -0.244 ----- 0.188 -1.776 -0.190 RESID 112 (V): -4.235 0.120 ----- -0.889 1.814 -0.478 RESID 113 (V): -0.491 0.466 ----- -2.516 -0.359 0.405 RESID 114 (E): 8.424 0.260 ----- -1.437 1.261 0.162 RESID 115 (E): 2.497 0.157 ----- -0.947 -0.854 0.206 RESID 116 (P): ----- 0.185 ----- -1.912 -0.133 ----- RESID 117 (V): 11.370 -0.129 ----- 1.147 -2.556 0.806 RESID 118 (V): 0.853 -0.093 ----- ----- ----- -0.009 RESID 119 (E): 2.212 ----- ----- ----- ----- -0.355 RESID 120 (R): ----- 0.403 ----- -2.018 0.324 ----- RESID 121 (N): 3.685 0.210 ----- ----- ----- 0.044 DATA CS_STAT_INFO N RMS: 3.561 ppm Count: 107 Average Difference: 0.498 +/- 3.542 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 117 Average Difference: -0.137 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.335 ppm Count: 105 Average Difference: 0.578 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.636 ppm Count: 96 Average Difference: -0.341 +/- 1.608 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 107 Average Difference: -0.124 +/- 0.584 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 5.221 -0.602 RESID 9 (H): CA 56.148 56.148 55.491 0.657 RESID 9 (H): CB 29.609 29.609 32.257 -2.648 RESID 10 (M): N 120.964 120.964 122.115 -1.151 RESID 10 (M): HA 4.395 4.395 4.503 -0.108 RESID 10 (M): CA 55.153 55.153 56.585 -1.432 RESID 10 (M): CB 32.293 32.293 33.609 -1.316 RESID 10 (M): H 8.274 8.274 9.053 -0.779 RESID 11 (D): N 120.989 120.989 117.418 3.571 RESID 11 (D): HA 4.746 4.746 4.704 0.042 RESID 11 (D): CA 54.200 54.200 53.509 0.691 RESID 11 (D): CB 40.200 40.200 41.252 -1.052 RESID 11 (D): H 8.281 8.281 8.214 0.067 RESID 12 (T): N 113.244 113.244 114.678 -1.434 RESID 12 (T): HA 4.312 4.312 4.236 0.076 RESID 12 (T): CA 61.218 61.218 62.527 -1.309 RESID 12 (T): CB 69.316 69.316 68.595 0.721 RESID 12 (T): H 7.979 7.979 7.856 0.123 RESID 13 (V): N 123.579 123.579 127.626 -4.047 RESID 13 (V): HA 4.404 4.404 4.131 0.273 RESID 13 (V): CA 59.234 59.234 60.217 -0.983 RESID 13 (V): CB 32.299 32.299 32.202 0.097 RESID 13 (V): H 8.021 8.021 7.959 0.062 RESID 14 (P): HA 4.427 4.427 4.482 -0.055 RESID 14 (P): CA 62.900 62.900 62.566 0.334 RESID 14 (P): CB 31.790 31.790 32.483 -0.692 RESID 15 (D): N 120.556 120.556 118.400 2.156 RESID 15 (D): HA 4.452 4.452 4.421 0.031 RESID 15 (D): CA 54.421 54.421 56.346 -1.925 RESID 15 (D): CB 40.558 40.558 40.782 -0.224 RESID 15 (D): H 8.471 8.471 8.455 0.016 RESID 16 (N): N 116.991 116.991 113.179 3.812 RESID 16 (N): HA 4.604 4.604 4.717 -0.113 RESID 16 (N): CA 52.282 52.282 52.323 -0.041 RESID 16 (N): CB 37.731 37.731 40.077 -2.346 RESID 16 (N): H 8.111 8.111 7.648 0.463 RESID 17 (H): N 119.335 119.335 120.172 -0.837 RESID 17 (H): HA 4.412 4.412 4.698 -0.286 RESID 17 (H): CA 56.436 56.436 55.288 1.148 RESID 17 (H): CB 30.009 30.009 30.350 -0.341 RESID 17 (H): H 8.014 8.014 8.592 -0.578 RESID 18 (R): N 122.269 122.269 126.236 -3.967 RESID 18 (R): HA 3.983 3.983 3.889 0.094 RESID 18 (R): CA 57.419 57.419 58.708 -1.289 RESID 18 (R): CB 29.781 29.781 30.446 -0.665 RESID 18 (R): H 8.209 8.209 8.169 0.040 RESID 19 (N): N 114.495 114.495 113.651 0.844 RESID 19 (N): HA 4.715 4.715 4.228 0.487 RESID 19 (N): CA 52.723 52.723 54.772 -2.049 RESID 19 (N): CB 38.034 38.034 38.495 -0.461 RESID 19 (N): H 8.565 8.565 7.702 0.863 RESID 20 (K): N 117.932 117.932 121.024 -3.092 RESID 20 (K): HA 5.257 5.257 4.337 0.920 RESID 20 (K): CA 54.736 54.736 55.574 -0.838 RESID 20 (K): CB 35.015 35.015 31.839 3.176 RESID 20 (K): H 7.040 7.040 7.217 -0.177 RESID 21 (F): N 120.620 120.620 128.221 -7.601 RESID 21 (F): HA 4.509 4.509 4.619 -0.110 RESID 21 (F): CA 55.921 55.921 54.441 1.480 RESID 21 (F): CB 42.198 42.198 41.502 0.696 RESID 21 (F): H 9.389 9.389 8.243 1.146 RESID 22 (K): N 125.637 125.637 127.285 -1.648 RESID 22 (K): HA 4.737 4.737 4.433 0.304 RESID 22 (K): CA 56.972 56.972 56.207 0.765 RESID 22 (K): CB 31.306 31.306 31.350 -0.044 RESID 22 (K): H 9.258 9.258 9.024 0.234 RESID 23 (V): N 118.282 118.282 118.687 -0.405 RESID 23 (V): HA 5.627 5.627 4.450 1.177 RESID 23 (V): CA 58.385 58.385 59.355 -0.970 RESID 23 (V): CB 36.516 36.516 34.199 2.317 RESID 23 (V): H 8.672 8.672 7.459 1.213 RESID 24 (I): N 120.397 120.397 119.832 0.565 RESID 24 (I): HA 4.813 4.813 4.419 0.394 RESID 24 (I): CA 60.161 60.161 59.775 0.386 RESID 24 (I): CB 42.068 42.068 39.620 2.448 RESID 24 (I): H 8.824 8.824 7.526 1.298 RESID 25 (N): N 127.655 127.655 127.542 0.113 RESID 25 (N): HA 4.501 4.501 4.780 -0.279 RESID 25 (N): CA 54.201 54.201 53.651 0.550 RESID 25 (N): CB 39.520 39.520 38.541 0.979 RESID 25 (N): H 9.232 9.232 8.494 0.738 RESID 26 (V): N 116.322 116.322 118.556 -2.234 RESID 26 (V): HA 5.542 5.542 5.366 0.176 RESID 26 (V): CA 57.772 57.772 59.568 -1.796 RESID 26 (V): CB 35.270 35.270 34.891 0.380 RESID 26 (V): H 7.680 7.680 7.446 0.234 RESID 27 (D): N 117.000 117.000 125.569 -8.569 RESID 27 (D): HA 4.093 4.093 4.889 -0.796 RESID 27 (D): CA 50.962 50.962 53.177 -2.215 RESID 27 (D): H 7.500 7.500 8.175 -0.675 RESID 28 (D): N 112.540 112.540 123.921 -11.381 RESID 28 (D): HA 4.171 4.171 4.343 -0.172 RESID 28 (D): CA 56.298 56.298 56.011 0.287 RESID 28 (D): CB 40.084 40.084 40.701 -0.617 RESID 28 (D): H 7.922 7.922 8.972 -1.050 RESID 29 (D): N 115.319 115.319 116.475 -1.156 RESID 29 (D): HA 4.745 4.745 4.648 0.097 RESID 29 (D): CA 53.451 53.451 54.022 -0.571 RESID 29 (D): CB 42.004 42.004 41.800 0.204 RESID 29 (D): H 7.809 7.809 8.212 -0.403 RESID 30 (G): N 108.887 108.887 109.132 -0.245 RESID 30 (G): CA 44.489 44.489 45.310 -0.821 RESID 30 (G): H 8.196 8.196 8.306 -0.110 RESID 31 (N): N 119.906 119.906 118.136 1.770 RESID 31 (N): HA 4.483 4.483 4.765 -0.282 RESID 31 (N): CA 53.201 53.201 52.471 0.730 RESID 31 (N): CB 37.611 37.611 39.717 -2.106 RESID 31 (N): H 8.643 8.643 8.083 0.560 RESID 32 (E): N 119.114 119.114 126.091 -6.977 RESID 32 (E): HA 3.899 3.899 4.083 -0.184 RESID 32 (E): CA 57.461 57.461 57.224 0.237 RESID 32 (E): H 8.525 8.525 8.926 -0.401 RESID 33 (L): N 126.117 126.117 122.567 3.550 RESID 33 (L): HA 4.609 4.609 4.261 0.348 RESID 33 (L): CA 52.925 52.925 55.519 -2.594 RESID 33 (L): CB 40.756 40.756 42.779 -2.023 RESID 33 (L): H 8.817 8.817 8.621 0.196 RESID 34 (G): N 108.970 108.970 106.734 2.236 RESID 34 (G): CA 44.989 44.989 45.363 -0.374 RESID 34 (G): H 8.228 8.228 7.756 0.472 RESID 35 (S): N 118.388 118.388 119.417 -1.029 RESID 35 (S): HA 5.465 5.465 4.443 1.022 RESID 35 (S): CA 57.205 57.205 58.853 -1.648 RESID 35 (S): CB 65.393 65.393 63.562 1.831 RESID 35 (S): H 8.776 8.776 8.446 0.330 RESID 36 (G): N 109.081 109.081 111.378 -2.297 RESID 36 (G): CA 45.485 45.485 43.578 1.907 RESID 36 (G): H 9.013 9.013 7.709 1.304 RESID 37 (I): N 121.560 121.560 118.943 2.617 RESID 37 (I): HA 5.104 5.104 4.668 0.436 RESID 37 (I): CA 58.122 58.122 59.276 -1.154 RESID 37 (I): CB 40.465 40.465 42.031 -1.566 RESID 37 (I): H 8.779 8.779 8.405 0.374 RESID 38 (M): N 128.553 128.553 123.091 5.462 RESID 38 (M): HA 5.735 5.735 4.848 0.887 RESID 38 (M): CA 53.008 53.008 53.485 -0.477 RESID 38 (M): CB 36.446 36.446 34.174 2.272 RESID 38 (M): H 9.827 9.827 9.430 0.397 RESID 39 (E): N 129.378 129.378 128.038 1.340 RESID 39 (E): HA 5.500 5.500 4.624 0.876 RESID 39 (E): CA 53.455 53.455 55.558 -2.103 RESID 39 (E): CB 34.536 34.536 29.795 4.741 RESID 39 (E): H 10.160 10.160 9.324 0.836 RESID 40 (L): N 127.174 127.174 129.650 -2.476 RESID 40 (L): HA 5.078 5.078 4.237 0.841 RESID 40 (L): CA 54.440 54.440 55.612 -1.172 RESID 40 (L): CB 42.013 42.013 41.935 0.078 RESID 40 (L): H 8.334 8.334 8.545 -0.211 RESID 41 (T): N 115.971 115.971 115.534 0.437 RESID 41 (T): HA 5.012 5.012 4.533 0.479 RESID 41 (T): CA 59.113 59.113 59.556 -0.443 RESID 41 (T): CB 69.295 69.295 71.278 -1.984 RESID 41 (T): H 8.682 8.682 8.220 0.462 RESID 42 (D): N 117.467 117.467 117.584 -0.117 RESID 42 (D): HA 4.615 4.615 4.160 0.455 RESID 42 (D): CA 56.692 56.692 57.127 -0.435 RESID 42 (D): CB 39.791 39.791 40.592 -0.801 RESID 42 (D): H 8.794 8.794 8.484 0.310 RESID 43 (T): N 104.010 104.010 105.685 -1.675 RESID 43 (T): HA 4.412 4.412 3.506 0.906 RESID 43 (T): CA 61.601 61.601 60.738 0.863 RESID 43 (T): CB 71.362 71.362 69.990 1.372 RESID 43 (T): H 7.763 7.763 7.413 0.350 RESID 44 (E): N 118.980 118.980 121.340 -2.360 RESID 44 (E): HA 4.170 4.170 4.909 -0.739 RESID 44 (E): CA 53.940 53.940 55.365 -1.425 RESID 44 (E): CB 33.487 33.487 33.694 -0.207 RESID 44 (E): H 7.263 7.263 7.628 -0.365 RESID 45 (L): N 122.138 122.138 127.952 -5.814 RESID 45 (L): HA 4.972 4.972 4.737 0.235 RESID 45 (L): CA 53.721 53.721 54.685 -0.964 RESID 45 (L): CB 44.238 44.238 42.688 1.550 RESID 45 (L): H 8.314 8.314 9.344 -1.030 RESID 46 (I): N 124.244 124.244 126.470 -2.226 RESID 46 (I): HA 4.724 4.724 4.549 0.175 RESID 46 (I): CA 60.310 60.310 58.761 1.549 RESID 46 (I): CB 40.490 40.490 36.324 4.166 RESID 46 (I): H 9.154 9.154 9.358 -0.204 RESID 47 (L): N 127.510 127.510 131.312 -3.802 RESID 47 (L): HA 5.266 5.266 4.986 0.280 RESID 47 (L): CA 52.706 52.706 54.204 -1.498 RESID 47 (L): CB 45.736 45.736 43.113 2.623 RESID 47 (L): H 9.378 9.378 8.699 0.679 RESID 48 (Y): N 128.014 128.014 127.285 0.729 RESID 48 (Y): HA 5.034 5.034 4.713 0.321 RESID 48 (Y): CA 56.437 56.437 56.330 0.107 RESID 48 (Y): CB 38.791 38.791 36.860 1.931 RESID 48 (Y): H 9.724 9.724 8.892 0.832 RESID 49 (T): N 115.097 115.097 116.532 -1.435 RESID 49 (T): HA 4.813 4.813 4.483 0.330 RESID 49 (T): CA 60.349 60.349 61.228 -0.879 RESID 49 (T): CB 70.967 70.967 70.259 0.708 RESID 49 (T): H 8.659 8.659 7.908 0.751 RESID 50 (R): N 120.411 120.411 120.463 -0.052 RESID 50 (R): HA 4.199 4.199 4.143 0.056 RESID 50 (R): CA 57.447 57.447 59.082 -1.635 RESID 50 (R): CB 29.774 29.774 30.486 -0.712 RESID 50 (R): H 8.649 8.649 8.799 -0.150 RESID 51 (K): N 117.579 117.579 116.417 1.162 RESID 51 (K): HA 4.163 4.163 4.512 -0.349 RESID 51 (K): CA 56.678 56.678 56.396 0.282 RESID 51 (K): CB 31.357 31.357 32.636 -1.279 RESID 51 (K): H 8.406 8.406 8.146 0.260 RESID 52 (R): N 116.662 116.662 121.306 -4.644 RESID 52 (R): HA 4.442 4.442 4.309 0.133 RESID 52 (R): CA 55.305 55.305 56.449 -1.144 RESID 52 (R): CB 30.750 30.750 29.609 1.141 RESID 52 (R): H 7.973 7.973 7.910 0.063 RESID 53 (D): N 119.760 119.760 115.061 4.699 RESID 53 (D): HA 4.760 4.760 4.365 0.395 RESID 53 (D): CA 53.891 53.891 54.972 -1.081 RESID 53 (D): CB 41.007 41.007 41.448 -0.441 RESID 53 (D): H 8.066 8.066 7.858 0.208 RESID 54 (S): N 116.756 116.756 114.808 1.948 RESID 54 (S): HA 4.891 4.891 4.333 0.558 RESID 54 (S): CA 57.072 57.072 59.402 -2.330 RESID 54 (S): CB 64.473 64.473 61.793 2.680 RESID 54 (S): H 8.477 8.477 8.276 0.201 RESID 55 (V): N 122.716 122.716 124.922 -2.206 RESID 55 (V): HA 3.948 3.948 3.870 0.078 RESID 55 (V): CA 60.456 60.456 63.081 -2.625 RESID 55 (V): CB 33.538 33.538 33.044 0.493 RESID 55 (V): H 8.334 8.334 8.975 -0.641 RESID 56 (K): N 121.568 121.568 121.327 0.241 RESID 56 (K): HA 5.271 5.271 4.928 0.343 RESID 56 (K): CA 53.691 53.691 54.355 -0.664 RESID 56 (K): CB 35.803 35.803 34.792 1.011 RESID 56 (K): H 7.501 7.501 7.906 -0.405 RESID 57 (W): N 123.638 123.638 123.251 0.387 RESID 57 (W): HA 4.665 4.665 4.853 -0.188 RESID 57 (W): CA 57.762 57.762 56.146 1.616 RESID 57 (W): CB 31.550 31.550 30.729 0.821 RESID 57 (W): H 9.453 9.453 8.674 0.779 RESID 58 (H): N 125.312 125.312 125.991 -0.679 RESID 58 (H): HA 4.539 4.539 5.000 -0.461 RESID 58 (H): CA 57.184 57.184 57.624 -0.440 RESID 58 (H): CB 30.325 30.325 31.231 -0.906 RESID 58 (H): H 9.024 9.024 8.764 0.260 RESID 59 (Y): N 126.691 126.691 125.433 1.258 RESID 59 (Y): HA 4.352 4.352 4.264 0.088 RESID 59 (Y): CA 59.699 59.699 59.673 0.026 RESID 59 (Y): CB 36.527 36.527 38.179 -1.652 RESID 59 (Y): H 8.079 8.079 8.750 -0.671 RESID 60 (L): N 114.859 114.859 119.359 -4.500 RESID 60 (L): HA 4.237 4.237 4.363 -0.126 RESID 60 (L): CA 56.099 56.099 55.849 0.250 RESID 60 (L): CB 40.554 40.554 40.752 -0.198 RESID 60 (L): H 9.307 9.307 8.143 1.164 RESID 61 (C): N 114.415 114.415 116.239 -1.824 RESID 61 (C): HA 5.246 5.246 4.652 0.594 RESID 61 (C): CA 57.433 57.433 58.658 -1.225 RESID 61 (C): CB 28.066 28.066 30.472 -2.406 RESID 61 (C): H 8.421 8.421 7.966 0.455 RESID 62 (L): N 122.413 122.413 123.388 -0.975 RESID 62 (L): HA 4.747 4.747 4.251 0.496 RESID 62 (L): CA 54.438 54.438 55.872 -1.434 RESID 62 (L): CB 41.039 41.039 40.050 0.989 RESID 62 (L): H 7.702 7.702 7.523 0.179 RESID 63 (R): N 122.839 122.839 121.691 1.148 RESID 63 (R): H 9.301 9.301 8.916 0.385 RESID 64 (R): N 111.512 111.512 114.951 -3.439 RESID 64 (R): HA 5.486 5.486 4.691 0.795 RESID 64 (R): CA 53.645 53.645 54.799 -1.154 RESID 64 (R): CB 35.005 35.005 33.577 1.429 RESID 64 (R): H 7.457 7.457 7.686 -0.230 RESID 65 (Y): N 115.127 115.127 114.562 0.565 RESID 65 (Y): HA 5.540 5.540 5.103 0.437 RESID 65 (Y): CA 56.189 56.189 57.124 -0.935 RESID 65 (Y): CB 39.514 39.514 40.270 -0.756 RESID 65 (Y): H 8.340 8.340 8.402 -0.062 RESID 66 (G): N 104.938 104.938 108.596 -3.658 RESID 66 (G): CA 45.900 45.900 43.560 2.340 RESID 66 (G): H 8.950 8.950 8.636 0.314 RESID 67 (Y): N 117.143 117.143 119.955 -2.812 RESID 67 (Y): HA 5.562 5.562 5.542 0.020 RESID 67 (Y): CA 55.485 55.485 57.032 -1.547 RESID 67 (Y): CB 43.347 43.347 41.274 2.073 RESID 67 (Y): H 8.022 8.022 7.965 0.057 RESID 68 (D): N 119.290 119.290 128.803 -9.513 RESID 68 (D): HA 3.830 3.830 4.137 -0.307 RESID 68 (D): CA 55.442 55.442 53.667 1.775 RESID 68 (D): CB 46.016 46.016 42.314 3.702 RESID 68 (D): H 8.656 8.656 9.087 -0.431 RESID 69 (S): N 119.561 119.561 122.819 -3.258 RESID 69 (S): HA 4.040 4.040 4.210 -0.170 RESID 69 (S): CB 59.170 59.170 62.121 -2.951 RESID 69 (S): H 8.957 8.957 8.779 0.178 RESID 70 (N): N 119.438 119.438 112.102 7.336 RESID 70 (N): HA 5.132 5.132 4.471 0.661 RESID 70 (N): CA 51.988 51.988 54.645 -2.657 RESID 70 (N): CB 37.278 37.278 37.142 0.136 RESID 70 (N): H 8.502 8.502 8.857 -0.355 RESID 71 (L): N 120.481 120.481 119.738 0.743 RESID 71 (L): HA 5.565 5.565 4.804 0.761 RESID 71 (L): CA 53.451 53.451 53.897 -0.446 RESID 71 (L): CB 45.736 45.736 43.550 2.186 RESID 71 (L): H 8.807 8.807 7.648 1.159 RESID 72 (F): N 120.815 120.815 127.231 -6.416 RESID 72 (F): HA 5.527 5.527 5.416 0.111 RESID 72 (F): CA 55.184 55.184 55.422 -0.238 RESID 72 (F): CB 43.863 43.863 42.674 1.189 RESID 72 (F): H 9.439 9.439 9.703 -0.264 RESID 73 (S): N 120.270 120.270 118.443 1.827 RESID 73 (S): HA 5.387 5.387 4.345 1.042 RESID 73 (S): CA 54.994 54.994 55.152 -0.158 RESID 73 (S): CB 66.409 66.409 65.639 0.769 RESID 73 (S): H 8.597 8.597 8.099 0.498 RESID 74 (F): N 117.157 117.157 116.119 1.038 RESID 74 (F): HA 5.261 5.261 5.193 0.068 RESID 74 (F): CA 55.699 55.699 56.053 -0.354 RESID 74 (F): CB 41.903 41.903 41.221 0.682 RESID 74 (F): H 8.050 8.050 7.745 0.305 RESID 75 (E): HA 5.736 5.736 4.995 0.741 RESID 75 (E): CA 51.709 51.709 54.476 -2.767 RESID 75 (E): CB 31.820 31.820 31.490 0.330 RESID 76 (S): N 123.656 123.656 123.038 0.618 RESID 76 (S): HA 5.243 5.243 5.172 0.071 RESID 76 (S): CA 56.906 56.906 57.012 -0.106 RESID 76 (S): CB 67.886 67.886 63.866 4.020 RESID 76 (S): H 9.930 9.930 9.038 0.892 RESID 77 (G): N 105.906 105.906 110.454 -4.548 RESID 77 (G): CA 45.000 45.000 44.765 0.235 RESID 77 (G): H 8.939 8.939 9.092 -0.153 RESID 78 (R): N 114.676 114.676 118.580 -3.904 RESID 78 (R): HA 4.017 4.017 4.441 -0.424 RESID 78 (R): H 9.680 9.680 7.715 1.965 RESID 79 (R): N 121.801 121.801 123.081 -1.280 RESID 79 (R): HA 4.573 4.573 4.367 0.206 RESID 79 (R): CA 54.928 54.928 57.390 -2.462 RESID 79 (R): CB 27.070 27.070 30.753 -3.683 RESID 79 (R): H 9.389 9.389 8.567 0.822 RESID 80 (C): N 113.901 113.901 118.333 -4.432 RESID 80 (C): HA 4.888 4.888 4.639 0.249 RESID 80 (C): CA 55.965 55.965 57.248 -1.283 RESID 80 (C): CB 29.598 29.598 30.625 -1.027 RESID 80 (C): H 7.994 7.994 8.202 -0.208 RESID 81 (Q): N 122.839 122.839 121.040 1.799 RESID 81 (Q): HA 4.096 4.096 4.037 0.059 RESID 81 (Q): CA 58.939 58.939 58.439 0.500 RESID 81 (Q): CB 28.340 28.340 29.127 -0.787 RESID 81 (Q): H 8.950 8.950 8.711 0.239 RESID 82 (T): N 107.297 107.297 110.242 -2.945 RESID 82 (T): HA 4.207 4.207 4.445 -0.238 RESID 82 (T): CA 63.147 63.147 61.494 1.653 RESID 82 (T): CB 70.591 70.591 68.422 2.169 RESID 82 (T): H 8.345 8.345 7.870 0.475 RESID 83 (G): N 112.681 112.681 112.139 0.542 RESID 83 (G): CA 43.994 43.994 45.743 -1.749 RESID 83 (G): H 7.820 7.820 8.336 -0.516 RESID 84 (Q): N 119.972 119.972 117.305 2.667 RESID 84 (Q): H 8.622 8.622 8.685 -0.064 RESID 85 (G): N 111.040 111.040 104.831 6.209 RESID 85 (G): H 8.056 8.056 7.731 0.325 RESID 86 (I): N 121.645 121.645 124.390 -2.745 RESID 86 (I): HA 4.286 4.286 4.435 -0.149 RESID 86 (I): CA 60.162 60.162 62.045 -1.883 RESID 86 (I): CB 38.542 38.542 36.983 1.559 RESID 86 (I): H 8.021 8.021 8.363 -0.342 RESID 87 (F): N 123.890 123.890 129.778 -5.888 RESID 87 (F): HA 4.626 4.626 4.502 0.124 RESID 87 (F): CA 54.944 54.944 54.915 0.029 RESID 87 (F): CB 42.003 42.003 41.051 0.952 RESID 87 (F): H 8.476 8.476 9.011 -0.535 RESID 88 (A): N 124.824 124.824 128.976 -4.152 RESID 88 (A): HA 5.281 5.281 4.010 1.271 RESID 88 (A): CA 50.204 50.204 49.649 0.555 RESID 88 (A): CB 22.335 22.335 21.123 1.212 RESID 88 (A): H 9.149 9.149 8.077 1.072 RESID 89 (F): N 118.047 118.047 118.588 -0.541 RESID 89 (F): HA 5.445 5.445 4.887 0.558 RESID 89 (F): CA 55.705 55.705 55.881 -0.176 RESID 89 (F): CB 43.496 43.496 42.829 0.667 RESID 89 (F): H 9.423 9.423 8.982 0.441 RESID 90 (K): N 122.937 122.937 125.140 -2.203 RESID 90 (K): HA 5.505 5.505 4.537 0.968 RESID 90 (K): CA 54.828 54.828 56.270 -1.442 RESID 90 (K): CB 34.013 34.013 31.642 2.371 RESID 90 (K): H 9.943 9.943 9.086 0.857 RESID 91 (C): N 126.115 126.115 122.818 3.297 RESID 91 (C): HA 4.753 4.753 4.544 0.209 RESID 91 (C): CA 58.175 58.175 57.563 0.612 RESID 91 (C): CB 28.809 28.809 29.636 -0.827 RESID 91 (C): H 9.689 9.689 8.425 1.264 RESID 92 (A): HA 4.431 4.431 4.542 -0.111 RESID 92 (A): CA 54.710 54.710 53.596 1.115 RESID 92 (A): CB 17.863 17.863 18.672 -0.809 RESID 93 (R): N 117.248 117.248 117.986 -0.738 RESID 93 (R): HA 5.012 5.012 4.239 0.773 RESID 93 (R): CA 53.957 53.957 53.264 0.693 RESID 93 (R): CB 30.803 30.803 28.454 2.349 RESID 93 (R): H 7.964 7.964 7.406 0.558 RESID 94 (A): N 122.369 122.369 124.322 -1.953 RESID 94 (A): HA 3.523 3.523 3.961 -0.438 RESID 94 (A): CA 55.971 55.971 56.561 -0.590 RESID 94 (A): CB 18.096 18.096 18.692 -0.596 RESID 94 (A): H 7.310 7.310 8.327 -1.017 RESID 95 (E): N 116.205 116.205 117.941 -1.736 RESID 95 (E): HA 2.480 2.480 2.751 -0.271 RESID 95 (E): CA 58.696 58.696 59.149 -0.453 RESID 95 (E): CB 29.061 29.061 27.804 1.257 RESID 95 (E): H 8.376 8.376 8.531 -0.155 RESID 96 (E): N 119.188 119.188 120.587 -1.399 RESID 96 (E): HA 3.967 3.967 4.020 -0.053 RESID 96 (E): CA 58.900 58.900 58.360 0.540 RESID 96 (E): CB 30.030 30.030 29.066 0.964 RESID 96 (E): H 7.418 7.418 7.812 -0.394 RESID 97 (L): N 123.654 123.654 120.631 3.023 RESID 97 (L): HA 3.014 3.014 4.122 -1.108 RESID 97 (L): CA 58.719 58.719 58.507 0.212 RESID 97 (L): CB 41.013 41.013 41.895 -0.882 RESID 97 (L): H 7.847 7.847 8.721 -0.874 RESID 98 (F): N 118.746 118.746 119.437 -0.691 RESID 98 (F): HA 3.793 3.793 4.322 -0.529 RESID 98 (F): CA 61.696 61.696 61.486 0.209 RESID 98 (F): H 8.076 8.076 9.119 -1.043 RESID 99 (N): N 117.017 117.017 117.777 -0.760 RESID 99 (N): HA 4.220 4.220 3.855 0.365 RESID 99 (N): CA 55.466 55.466 55.863 -0.397 RESID 99 (N): CB 37.281 37.281 38.150 -0.869 RESID 99 (N): H 8.622 8.622 8.219 0.403 RESID 100 (M): N 121.914 121.914 120.358 1.556 RESID 100 (M): HA 4.061 4.061 4.233 -0.172 RESID 100 (M): CA 58.699 58.699 59.006 -0.307 RESID 100 (M): CB 32.048 32.048 32.570 -0.522 RESID 100 (M): H 8.316 8.316 8.585 -0.269 RESID 101 (L): N 121.094 121.094 120.121 0.973 RESID 101 (L): HA 3.580 3.580 4.074 -0.494 RESID 101 (L): CA 57.426 57.426 58.091 -0.665 RESID 101 (L): CB 41.100 41.100 41.359 -0.259 RESID 101 (L): H 8.047 8.047 8.732 -0.685 RESID 102 (Q): N 116.417 116.417 117.357 -0.940 RESID 102 (Q): HA 3.914 3.914 4.074 -0.160 RESID 102 (Q): CA 58.446 58.446 59.068 -0.622 RESID 102 (Q): CB 28.687 28.687 28.341 0.346 RESID 102 (Q): H 8.195 8.195 8.445 -0.250 RESID 103 (E): N 119.096 119.096 120.542 -1.446 RESID 103 (E): HA 3.908 3.908 4.199 -0.291 RESID 103 (E): CA 58.917 58.917 59.198 -0.281 RESID 103 (E): CB 29.061 29.061 29.484 -0.423 RESID 103 (E): H 7.635 7.635 8.493 -0.858 RESID 104 (I): N 120.803 120.803 121.329 -0.526 RESID 104 (I): HA 3.601 3.601 3.595 0.006 RESID 104 (I): CA 64.710 64.710 65.667 -0.957 RESID 104 (I): CB 38.050 38.050 37.807 0.243 RESID 104 (I): H 7.965 7.965 8.789 -0.824 RESID 105 (M): N 117.016 117.016 118.762 -1.746 RESID 105 (M): HA 4.020 4.020 4.133 -0.113 RESID 105 (M): CA 57.384 57.384 59.826 -2.442 RESID 105 (M): H 8.145 8.145 8.488 -0.343 RESID 106 (Q): N 116.150 116.150 117.748 -1.598 RESID 106 (Q): HA 4.203 4.203 4.070 0.133 RESID 106 (Q): CA 56.641 56.641 58.513 -1.872 RESID 106 (Q): CB 28.113 28.113 28.680 -0.567 RESID 106 (Q): H 7.930 7.930 8.457 -0.527 RESID 107 (N): N 117.360 117.360 114.680 2.680 RESID 107 (N): HA 4.720 4.720 4.756 -0.036 RESID 107 (N): CA 53.497 53.497 54.925 -1.428 RESID 107 (N): CB 38.559 38.559 39.564 -1.005 RESID 107 (N): H 7.872 7.872 8.448 -0.576 RESID 108 (N): N 118.611 118.611 117.528 1.083 RESID 108 (N): HA 4.760 4.760 4.798 -0.038 RESID 108 (N): CA 52.700 52.700 54.836 -2.136 RESID 108 (N): CB 38.518 38.518 39.657 -1.139 RESID 108 (N): H 8.144 8.144 8.453 -0.309 RESID 109 (S): N 115.704 115.704 114.087 1.617 RESID 109 (S): HA 4.519 4.519 4.104 0.415 RESID 109 (S): CA 57.700 57.700 60.281 -2.580 RESID 109 (S): CB 63.150 63.150 62.701 0.449 RESID 109 (S): H 8.215 8.215 7.830 0.385 RESID 110 (I): N 121.954 121.954 119.443 2.511 RESID 110 (I): HA 4.212 4.212 3.692 0.520 RESID 110 (I): CA 60.886 60.886 62.368 -1.482 RESID 110 (I): CB 38.235 38.235 37.008 1.227 RESID 110 (I): H 8.061 8.061 7.633 0.428 RESID 111 (N): N 122.386 122.386 124.552 -2.166 RESID 111 (N): HA 4.782 4.782 4.987 -0.205 RESID 111 (N): CA 52.734 52.734 52.323 0.411 RESID 111 (N): CB 38.800 38.800 41.184 -2.384 RESID 111 (N): H 8.376 8.376 8.356 0.020 RESID 112 (V): N 120.830 120.830 124.774 -3.944 RESID 112 (V): HA 4.185 4.185 3.982 0.203 RESID 112 (V): CA 61.660 61.660 62.561 -0.901 RESID 112 (V): CB 32.330 32.330 30.897 1.433 RESID 112 (V): H 8.067 8.067 8.497 -0.430 RESID 113 (V): N 124.249 124.249 127.561 -3.312 RESID 113 (V): HA 4.115 4.115 4.005 0.110 RESID 113 (V): CA 61.450 61.450 62.821 -1.371 RESID 113 (V): CB 32.345 32.345 33.057 -0.712 RESID 113 (V): H 8.167 8.167 7.953 0.214 RESID 114 (E): N 125.288 125.288 122.267 3.021 RESID 114 (E): HA 4.309 4.309 4.063 0.246 RESID 114 (E): CA 55.690 55.690 57.184 -1.494 RESID 114 (E): CB 30.050 30.050 28.714 1.336 RESID 114 (E): H 8.405 8.405 8.566 -0.161 RESID 115 (E): N 123.990 123.990 122.012 1.978 RESID 115 (E): HA 4.563 4.563 4.625 -0.062 RESID 115 (E): CA 53.725 53.725 53.885 -0.160 RESID 115 (E): CB 29.435 29.435 30.708 -1.273 RESID 115 (E): H 8.392 8.392 8.178 0.214 RESID 116 (P): HA 4.430 4.430 4.357 0.073 RESID 116 (P): CA 62.670 62.670 62.697 -0.027 RESID 116 (P): CB 31.655 31.655 29.926 1.729 RESID 117 (V): N 121.339 121.339 116.847 4.492 RESID 117 (V): HA 4.076 4.076 3.662 0.414 RESID 117 (V): CA 61.990 61.990 62.841 -0.851 RESID 117 (V): CB 31.820 31.820 31.529 0.291 RESID 117 (V): H 8.266 8.266 8.228 0.038 RESID 118 (V): N 124.762 124.762 127.766 -3.004 RESID 118 (V): HA 4.116 4.116 3.948 0.168 RESID 118 (V): H 8.202 8.202 8.453 -0.251 RESID 119 (E): N 125.304 125.304 126.373 -1.069 RESID 119 (E): H 8.479 8.479 8.553 -0.074 RESID 120 (R): HA 4.395 4.395 3.979 0.416 RESID 120 (R): CA 55.350 55.350 56.616 -1.266 RESID 120 (R): CB 30.565 30.565 28.568 1.997 RESID 121 (N): N 120.465 120.465 117.459 3.006 RESID 121 (N): HA 4.754 4.754 4.480 0.274 RESID 121 (N): H 8.536 8.536 8.710 -0.174 N HA C CA CB H RESID 10 (M): -1.151 -0.108 ----- -1.432 -1.316 -0.779 RESID 11 (D): 3.571 0.042 ----- 0.691 -1.052 0.067 RESID 12 (T): -1.434 0.076 ----- -1.309 0.721 0.123 RESID 13 (V): -4.047 0.273 ----- -0.983 0.097 0.062 RESID 14 (P): ----- -0.055 ----- 0.334 -0.692 ----- RESID 15 (D): 2.156 0.031 ----- -1.925 -0.224 0.016 RESID 16 (N): 3.812 -0.113 ----- -0.041 -2.346 0.463 RESID 17 (H): -0.837 -0.286 ----- 1.148 -0.341 -0.578 RESID 18 (R): -3.967 0.094 ----- -1.289 -0.665 0.040 RESID 19 (N): 0.844 0.487 ----- -2.049 -0.461 0.863 RESID 20 (K): -3.092 0.920 ----- -0.838 3.176 -0.177 RESID 21 (F): -7.601 -0.110 ----- 1.480 0.696 1.146 RESID 22 (K): -1.648 0.304 ----- 0.765 -0.044 0.234 RESID 23 (V): -0.405 1.177 ----- -0.970 2.317 1.213 RESID 24 (I): 0.565 0.394 ----- 0.386 2.448 1.298 RESID 25 (N): 0.113 -0.279 ----- 0.550 0.979 0.738 RESID 26 (V): -2.234 0.176 ----- -1.796 0.380 0.234 RESID 27 (D): -8.569 -0.796 ----- -2.215 ----- -0.675 RESID 28 (D): -11.381 -0.172 ----- 0.287 -0.617 -1.050 RESID 29 (D): -1.156 0.097 ----- -0.571 0.204 -0.403 RESID 30 (G): -0.245 ----- ----- -0.821 ----- -0.110 RESID 31 (N): 1.770 -0.282 ----- 0.730 -2.106 0.560 RESID 32 (E): -6.977 -0.184 ----- 0.237 ----- -0.401 RESID 33 (L): 3.550 0.348 ----- -2.594 -2.023 0.196 RESID 34 (G): 2.236 ----- ----- -0.374 ----- 0.472 RESID 35 (S): -1.029 1.022 ----- -1.648 1.831 0.330 RESID 36 (G): -2.297 ----- ----- 1.907 ----- 1.304 RESID 37 (I): 2.617 0.436 ----- -1.154 -1.566 0.374 RESID 38 (M): 5.462 0.887 ----- -0.477 2.272 0.397 RESID 39 (E): 1.340 0.876 ----- -2.103 4.741 0.836 RESID 40 (L): -2.476 0.841 ----- -1.172 0.078 -0.211 RESID 41 (T): 0.437 0.479 ----- -0.443 -1.984 0.462 RESID 42 (D): -0.117 0.455 ----- -0.435 -0.801 0.310 RESID 43 (T): -1.675 0.906 ----- 0.863 1.372 0.350 RESID 44 (E): -2.360 -0.739 ----- -1.425 -0.207 -0.365 RESID 45 (L): -5.814 0.235 ----- -0.964 1.550 -1.030 RESID 46 (I): -2.226 0.175 ----- 1.549 4.166 -0.204 RESID 47 (L): -3.802 0.280 ----- -1.498 2.623 0.679 RESID 48 (Y): 0.729 0.321 ----- 0.107 1.931 0.832 RESID 49 (T): -1.435 0.330 ----- -0.879 0.708 0.751 RESID 50 (R): -0.052 0.056 ----- -1.635 -0.712 -0.150 RESID 51 (K): 1.162 -0.349 ----- 0.282 -1.279 0.260 RESID 52 (R): -4.644 0.133 ----- -1.144 1.141 0.063 RESID 53 (D): 4.699 0.395 ----- -1.081 -0.441 0.208 RESID 54 (S): 1.948 0.558 ----- -2.330 2.680 0.201 RESID 55 (V): -2.206 0.078 ----- -2.625 0.493 -0.641 RESID 56 (K): 0.241 0.343 ----- -0.664 1.011 -0.405 RESID 57 (W): 0.387 -0.188 ----- 1.616 0.821 0.779 RESID 58 (H): -0.679 -0.461 ----- -0.440 -0.906 0.260 RESID 59 (Y): 1.258 0.088 ----- 0.026 -1.652 -0.671 RESID 60 (L): -4.500 -0.126 ----- 0.250 -0.198 1.164 RESID 61 (C): -1.824 0.594 ----- -1.225 -2.406 0.455 RESID 62 (L): -0.975 0.496 ----- -1.434 0.989 0.179 RESID 63 (R): 1.148 ----- ----- ----- ----- 0.385 RESID 64 (R): -3.439 0.795 ----- -1.154 1.429 -0.230 RESID 65 (Y): 0.565 0.437 ----- -0.935 -0.756 -0.062 RESID 66 (G): -3.658 ----- ----- 2.340 ----- 0.314 RESID 67 (Y): -2.812 0.020 ----- -1.547 2.073 0.057 RESID 68 (D): -9.513 -0.307 ----- 1.775 3.702 -0.431 RESID 69 (S): -3.258 -0.170 ----- ----- -2.951 0.178 RESID 70 (N): 7.336 0.661 ----- -2.657 0.136 -0.355 RESID 71 (L): 0.743 0.761 ----- -0.446 2.186 1.159 RESID 72 (F): -6.416 0.111 ----- -0.238 1.189 -0.264 RESID 73 (S): 1.827 1.042 ----- -0.158 0.769 0.498 RESID 74 (F): 1.038 0.068 ----- -0.354 0.682 0.305 RESID 75 (E): ----- 0.741 ----- -2.767 0.330 ----- RESID 76 (S): 0.618 0.071 ----- -0.106 4.020 0.892 RESID 77 (G): -4.548 ----- ----- 0.235 ----- -0.153 RESID 78 (R): -3.904 -0.424 ----- ----- ----- 1.965 RESID 79 (R): -1.280 0.206 ----- -2.462 -3.683 0.822 RESID 80 (C): -4.432 0.249 ----- -1.283 -1.027 -0.208 RESID 81 (Q): 1.799 0.059 ----- 0.500 -0.787 0.239 RESID 82 (T): -2.945 -0.238 ----- 1.653 2.169 0.475 RESID 83 (G): 0.542 ----- ----- -1.749 ----- -0.516 RESID 84 (Q): 2.667 ----- ----- ----- ----- -0.064 RESID 85 (G): 6.209 ----- ----- ----- ----- 0.325 RESID 86 (I): -2.745 -0.149 ----- -1.883 1.559 -0.342 RESID 87 (F): -5.888 0.124 ----- 0.029 0.952 -0.535 RESID 88 (A): -4.152 1.271 ----- 0.555 1.212 1.072 RESID 89 (F): -0.541 0.558 ----- -0.176 0.667 0.441 RESID 90 (K): -2.203 0.968 ----- -1.442 2.371 0.857 RESID 91 (C): 3.297 0.209 ----- 0.612 -0.827 1.264 RESID 92 (A): ----- -0.111 ----- 1.115 -0.809 ----- RESID 93 (R): -0.738 0.773 ----- 0.693 2.349 0.558 RESID 94 (A): -1.953 -0.438 ----- -0.590 -0.596 -1.017 RESID 95 (E): -1.736 -0.271 ----- -0.453 1.257 -0.155 RESID 96 (E): -1.399 -0.053 ----- 0.540 0.964 -0.394 RESID 97 (L): 3.023 -1.108 ----- 0.212 -0.882 -0.874 RESID 98 (F): -0.691 -0.529 ----- 0.209 ----- -1.043 RESID 99 (N): -0.760 0.365 ----- -0.397 -0.869 0.403 RESID 100 (M): 1.556 -0.172 ----- -0.307 -0.522 -0.269 RESID 101 (L): 0.973 -0.494 ----- -0.665 -0.259 -0.685 RESID 102 (Q): -0.940 -0.160 ----- -0.622 0.346 -0.250 RESID 103 (E): -1.446 -0.291 ----- -0.281 -0.423 -0.858 RESID 104 (I): -0.526 0.006 ----- -0.957 0.243 -0.824 RESID 105 (M): -1.746 -0.113 ----- -2.442 ----- -0.343 RESID 106 (Q): -1.598 0.133 ----- -1.872 -0.567 -0.527 RESID 107 (N): 2.680 -0.036 ----- -1.428 -1.005 -0.576 RESID 108 (N): 1.083 -0.038 ----- -2.136 -1.139 -0.309 RESID 109 (S): 1.617 0.415 ----- -2.580 0.449 0.385 RESID 110 (I): 2.511 0.520 ----- -1.482 1.227 0.428 RESID 111 (N): -2.166 -0.205 ----- 0.411 -2.384 0.020 RESID 112 (V): -3.944 0.203 ----- -0.901 1.433 -0.430 RESID 113 (V): -3.312 0.110 ----- -1.371 -0.712 0.214 RESID 114 (E): 3.021 0.246 ----- -1.494 1.336 -0.161 RESID 115 (E): 1.978 -0.062 ----- -0.160 -1.273 0.214 RESID 116 (P): ----- 0.073 ----- -0.027 1.729 ----- RESID 117 (V): 4.492 0.414 ----- -0.851 0.291 0.038 RESID 118 (V): -3.004 0.168 ----- ----- ----- -0.251 RESID 119 (E): -1.069 ----- ----- ----- ----- -0.074 RESID 120 (R): ----- 0.416 ----- -1.266 1.997 ----- RESID 121 (N): 3.006 0.274 ----- ----- ----- -0.174 DATA CS_STAT_INFO N RMS: 3.311 ppm Count: 107 Average Difference: 0.832 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 117 Average Difference: -0.152 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 105 Average Difference: 0.580 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.651 ppm Count: 96 Average Difference: -0.316 +/- 1.629 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 107 Average Difference: -0.105 +/- 0.597 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 5.023 -0.404 RESID 9 (H): CA 56.148 56.148 55.402 0.746 RESID 9 (H): CB 29.609 29.609 30.174 -0.565 RESID 10 (M): N 120.964 120.964 121.521 -0.557 RESID 10 (M): HA 4.395 4.395 4.164 0.231 RESID 10 (M): CA 55.153 55.153 58.795 -3.642 RESID 10 (M): CB 32.293 32.293 32.998 -0.705 RESID 10 (M): H 8.274 8.274 8.345 -0.071 RESID 11 (D): N 120.989 120.989 115.979 5.010 RESID 11 (D): HA 4.746 4.746 4.653 0.093 RESID 11 (D): CA 54.200 54.200 56.186 -1.986 RESID 11 (D): CB 40.200 40.200 40.435 -0.235 RESID 11 (D): H 8.281 8.281 8.607 -0.326 RESID 12 (T): N 113.244 113.244 112.634 0.610 RESID 12 (T): HA 4.312 4.312 4.187 0.125 RESID 12 (T): CA 61.218 61.218 63.790 -2.572 RESID 12 (T): CB 69.316 69.316 69.093 0.223 RESID 12 (T): H 7.979 7.979 7.931 0.048 RESID 13 (V): N 123.579 123.579 120.873 2.706 RESID 13 (V): HA 4.404 4.404 3.966 0.438 RESID 13 (V): CA 59.234 59.234 63.426 -4.192 RESID 13 (V): CB 32.299 32.299 32.348 -0.049 RESID 13 (V): H 8.021 8.021 7.580 0.441 RESID 14 (P): HA 4.427 4.427 4.129 0.298 RESID 14 (P): CA 62.900 62.900 62.820 0.080 RESID 14 (P): CB 31.790 31.790 30.414 1.376 RESID 15 (D): N 120.556 120.556 121.651 -1.095 RESID 15 (D): HA 4.452 4.452 4.107 0.345 RESID 15 (D): CA 54.421 54.421 56.963 -2.542 RESID 15 (D): CB 40.558 40.558 40.115 0.443 RESID 15 (D): H 8.471 8.471 8.729 -0.258 RESID 16 (N): N 116.991 116.991 119.039 -2.048 RESID 16 (N): HA 4.604 4.604 4.854 -0.250 RESID 16 (N): CA 52.282 52.282 52.267 0.015 RESID 16 (N): CB 37.731 37.731 38.922 -1.191 RESID 16 (N): H 8.111 8.111 8.185 -0.074 RESID 17 (H): N 119.335 119.335 119.981 -0.646 RESID 17 (H): HA 4.412 4.412 4.805 -0.393 RESID 17 (H): CA 56.436 56.436 55.099 1.337 RESID 17 (H): CB 30.009 30.009 30.191 -0.182 RESID 17 (H): H 8.014 8.014 7.954 0.060 RESID 18 (R): N 122.269 122.269 117.637 4.632 RESID 18 (R): HA 3.983 3.983 3.901 0.082 RESID 18 (R): CA 57.419 57.419 59.257 -1.838 RESID 18 (R): CB 29.781 29.781 30.410 -0.629 RESID 18 (R): H 8.209 8.209 8.814 -0.605 RESID 19 (N): N 114.495 114.495 113.433 1.062 RESID 19 (N): HA 4.715 4.715 4.125 0.590 RESID 19 (N): CA 52.723 52.723 54.898 -2.175 RESID 19 (N): CB 38.034 38.034 38.855 -0.821 RESID 19 (N): H 8.565 8.565 6.782 1.783 RESID 20 (K): N 117.932 117.932 121.711 -3.779 RESID 20 (K): HA 5.257 5.257 4.092 1.165 RESID 20 (K): CA 54.736 54.736 55.700 -0.964 RESID 20 (K): CB 35.015 35.015 31.281 3.734 RESID 20 (K): H 7.040 7.040 7.046 -0.006 RESID 21 (F): N 120.620 120.620 127.257 -6.637 RESID 21 (F): HA 4.509 4.509 4.627 -0.118 RESID 21 (F): CA 55.921 55.921 54.639 1.282 RESID 21 (F): CB 42.198 42.198 41.948 0.250 RESID 21 (F): H 9.389 9.389 8.105 1.284 RESID 22 (K): N 125.637 125.637 126.579 -0.942 RESID 22 (K): HA 4.737 4.737 4.504 0.233 RESID 22 (K): CA 56.972 56.972 55.637 1.335 RESID 22 (K): CB 31.306 31.306 31.502 -0.196 RESID 22 (K): H 9.258 9.258 8.927 0.331 RESID 23 (V): N 118.282 118.282 118.592 -0.310 RESID 23 (V): HA 5.627 5.627 4.449 1.178 RESID 23 (V): CA 58.385 58.385 59.446 -1.061 RESID 23 (V): CB 36.516 36.516 33.847 2.669 RESID 23 (V): H 8.672 8.672 8.102 0.570 RESID 24 (I): N 120.397 120.397 120.023 0.374 RESID 24 (I): HA 4.813 4.813 4.430 0.383 RESID 24 (I): CA 60.161 60.161 59.801 0.360 RESID 24 (I): CB 42.068 42.068 40.725 1.343 RESID 24 (I): H 8.824 8.824 8.259 0.565 RESID 25 (N): N 127.655 127.655 127.241 0.414 RESID 25 (N): HA 4.501 4.501 4.826 -0.325 RESID 25 (N): CA 54.201 54.201 54.542 -0.341 RESID 25 (N): CB 39.520 39.520 38.801 0.719 RESID 25 (N): H 9.232 9.232 8.485 0.747 RESID 26 (V): N 116.322 116.322 117.107 -0.785 RESID 26 (V): HA 5.542 5.542 5.238 0.304 RESID 26 (V): CA 57.772 57.772 59.678 -1.906 RESID 26 (V): CB 35.270 35.270 34.734 0.536 RESID 26 (V): H 7.680 7.680 7.514 0.166 RESID 27 (D): N 117.000 117.000 125.385 -8.385 RESID 27 (D): HA 4.093 4.093 4.890 -0.797 RESID 27 (D): CA 50.962 50.962 53.195 -2.233 RESID 27 (D): H 7.500 7.500 8.087 -0.587 RESID 28 (D): N 112.540 112.540 123.988 -11.448 RESID 28 (D): HA 4.171 4.171 4.344 -0.173 RESID 28 (D): CA 56.298 56.298 56.038 0.260 RESID 28 (D): CB 40.084 40.084 40.687 -0.603 RESID 28 (D): H 7.922 7.922 8.973 -1.051 RESID 29 (D): N 115.319 115.319 116.752 -1.433 RESID 29 (D): HA 4.745 4.745 4.648 0.097 RESID 29 (D): CA 53.451 53.451 54.148 -0.697 RESID 29 (D): CB 42.004 42.004 41.612 0.392 RESID 29 (D): H 7.809 7.809 8.295 -0.486 RESID 30 (G): N 108.887 108.887 109.643 -0.756 RESID 30 (G): CA 44.489 44.489 45.233 -0.744 RESID 30 (G): H 8.196 8.196 8.429 -0.233 RESID 31 (N): N 119.906 119.906 118.132 1.774 RESID 31 (N): HA 4.483 4.483 4.808 -0.325 RESID 31 (N): CA 53.201 53.201 52.301 0.900 RESID 31 (N): CB 37.611 37.611 39.908 -2.297 RESID 31 (N): H 8.643 8.643 8.081 0.562 RESID 32 (E): N 119.114 119.114 125.846 -6.732 RESID 32 (E): HA 3.899 3.899 4.333 -0.434 RESID 32 (E): CA 57.461 57.461 57.240 0.221 RESID 32 (E): H 8.525 8.525 8.904 -0.379 RESID 33 (L): N 126.117 126.117 123.516 2.601 RESID 33 (L): HA 4.609 4.609 4.397 0.212 RESID 33 (L): CA 52.925 52.925 53.931 -1.006 RESID 33 (L): CB 40.756 40.756 41.707 -0.951 RESID 33 (L): H 8.817 8.817 8.266 0.551 RESID 34 (G): N 108.970 108.970 107.649 1.321 RESID 34 (G): CA 44.989 44.989 44.737 0.252 RESID 34 (G): H 8.228 8.228 7.773 0.455 RESID 35 (S): N 118.388 118.388 118.040 0.348 RESID 35 (S): HA 5.465 5.465 4.601 0.864 RESID 35 (S): CA 57.205 57.205 58.590 -1.385 RESID 35 (S): CB 65.393 65.393 63.649 1.744 RESID 35 (S): H 8.776 8.776 8.387 0.389 RESID 36 (G): N 109.081 109.081 108.810 0.271 RESID 36 (G): CA 45.485 45.485 43.737 1.748 RESID 36 (G): H 9.013 9.013 7.847 1.166 RESID 37 (I): N 121.560 121.560 119.057 2.503 RESID 37 (I): HA 5.104 5.104 4.580 0.524 RESID 37 (I): CA 58.122 58.122 59.571 -1.449 RESID 37 (I): CB 40.465 40.465 41.163 -0.697 RESID 37 (I): H 8.779 8.779 8.673 0.106 RESID 38 (M): N 128.553 128.553 122.627 5.926 RESID 38 (M): HA 5.735 5.735 4.832 0.903 RESID 38 (M): CA 53.008 53.008 53.605 -0.597 RESID 38 (M): CB 36.446 36.446 34.605 1.841 RESID 38 (M): H 9.827 9.827 9.405 0.422 RESID 39 (E): N 129.378 129.378 127.972 1.406 RESID 39 (E): HA 5.500 5.500 4.391 1.109 RESID 39 (E): CA 53.455 53.455 55.535 -2.079 RESID 39 (E): CB 34.536 34.536 29.744 4.792 RESID 39 (E): H 10.160 10.160 9.137 1.023 RESID 40 (L): N 127.174 127.174 130.047 -2.873 RESID 40 (L): HA 5.078 5.078 4.448 0.630 RESID 40 (L): CA 54.440 54.440 55.224 -0.784 RESID 40 (L): CB 42.013 42.013 42.081 -0.068 RESID 40 (L): H 8.334 8.334 8.167 0.167 RESID 41 (T): N 115.971 115.971 115.788 0.183 RESID 41 (T): HA 5.012 5.012 4.610 0.402 RESID 41 (T): CA 59.113 59.113 59.216 -0.103 RESID 41 (T): CB 69.295 69.295 71.130 -1.835 RESID 41 (T): H 8.682 8.682 7.944 0.738 RESID 42 (D): N 117.467 117.467 117.600 -0.133 RESID 42 (D): HA 4.615 4.615 4.209 0.406 RESID 42 (D): CA 56.692 56.692 57.254 -0.562 RESID 42 (D): CB 39.791 39.791 40.702 -0.911 RESID 42 (D): H 8.794 8.794 8.643 0.151 RESID 43 (T): N 104.010 104.010 104.725 -0.715 RESID 43 (T): HA 4.412 4.412 3.455 0.957 RESID 43 (T): CA 61.601 61.601 61.177 0.424 RESID 43 (T): CB 71.362 71.362 70.520 0.842 RESID 43 (T): H 7.763 7.763 7.387 0.376 RESID 44 (E): N 118.980 118.980 121.763 -2.783 RESID 44 (E): HA 4.170 4.170 5.050 -0.880 RESID 44 (E): CA 53.940 53.940 55.139 -1.199 RESID 44 (E): CB 33.487 33.487 33.307 0.180 RESID 44 (E): H 7.263 7.263 7.621 -0.358 RESID 45 (L): N 122.138 122.138 128.300 -6.162 RESID 45 (L): HA 4.972 4.972 4.831 0.141 RESID 45 (L): CA 53.721 53.721 54.655 -0.934 RESID 45 (L): CB 44.238 44.238 42.555 1.683 RESID 45 (L): H 8.314 8.314 9.404 -1.090 RESID 46 (I): N 124.244 124.244 126.631 -2.387 RESID 46 (I): HA 4.724 4.724 4.633 0.091 RESID 46 (I): CA 60.310 60.310 58.561 1.749 RESID 46 (I): CB 40.490 40.490 36.475 4.015 RESID 46 (I): H 9.154 9.154 9.178 -0.024 RESID 47 (L): N 127.510 127.510 131.389 -3.879 RESID 47 (L): HA 5.266 5.266 4.937 0.329 RESID 47 (L): CA 52.706 52.706 54.438 -1.732 RESID 47 (L): CB 45.736 45.736 43.104 2.632 RESID 47 (L): H 9.378 9.378 8.306 1.072 RESID 48 (Y): N 128.014 128.014 127.209 0.805 RESID 48 (Y): HA 5.034 5.034 4.751 0.283 RESID 48 (Y): CA 56.437 56.437 56.309 0.128 RESID 48 (Y): CB 38.791 38.791 36.992 1.799 RESID 48 (Y): H 9.724 9.724 8.905 0.819 RESID 49 (T): N 115.097 115.097 117.918 -2.821 RESID 49 (T): HA 4.813 4.813 4.506 0.307 RESID 49 (T): CA 60.349 60.349 60.578 -0.230 RESID 49 (T): CB 70.967 70.967 70.325 0.643 RESID 49 (T): H 8.659 8.659 7.917 0.742 RESID 50 (R): N 120.411 120.411 119.628 0.783 RESID 50 (R): HA 4.199 4.199 4.276 -0.077 RESID 50 (R): CA 57.447 57.447 58.670 -1.223 RESID 50 (R): CB 29.774 29.774 29.930 -0.156 RESID 50 (R): H 8.649 8.649 8.831 -0.182 RESID 51 (K): N 117.579 117.579 118.193 -0.614 RESID 51 (K): HA 4.163 4.163 4.490 -0.327 RESID 51 (K): CA 56.678 56.678 56.061 0.617 RESID 51 (K): CB 31.357 31.357 33.069 -1.712 RESID 51 (K): H 8.406 8.406 8.042 0.364 RESID 52 (R): N 116.662 116.662 121.375 -4.713 RESID 52 (R): HA 4.442 4.442 4.320 0.122 RESID 52 (R): CA 55.305 55.305 56.387 -1.082 RESID 52 (R): CB 30.750 30.750 30.098 0.652 RESID 52 (R): H 7.973 7.973 7.925 0.048 RESID 53 (D): N 119.760 119.760 116.309 3.451 RESID 53 (D): HA 4.760 4.760 4.379 0.381 RESID 53 (D): CA 53.891 53.891 54.863 -0.972 RESID 53 (D): CB 41.007 41.007 41.201 -0.194 RESID 53 (D): H 8.066 8.066 7.869 0.197 RESID 54 (S): N 116.756 116.756 116.766 -0.010 RESID 54 (S): HA 4.891 4.891 4.238 0.653 RESID 54 (S): CA 57.072 57.072 59.240 -2.168 RESID 54 (S): CB 64.473 64.473 61.474 2.999 RESID 54 (S): H 8.477 8.477 8.343 0.134 RESID 55 (V): N 122.716 122.716 125.344 -2.628 RESID 55 (V): HA 3.948 3.948 3.924 0.024 RESID 55 (V): CA 60.456 60.456 63.415 -2.959 RESID 55 (V): CB 33.538 33.538 32.946 0.592 RESID 55 (V): H 8.334 8.334 9.169 -0.836 RESID 56 (K): N 121.568 121.568 120.726 0.842 RESID 56 (K): HA 5.271 5.271 4.752 0.519 RESID 56 (K): CA 53.691 53.691 55.330 -1.639 RESID 56 (K): CB 35.803 35.803 34.987 0.816 RESID 56 (K): H 7.501 7.501 7.861 -0.360 RESID 57 (W): N 123.638 123.638 125.235 -1.597 RESID 57 (W): HA 4.665 4.665 4.870 -0.205 RESID 57 (W): CA 57.762 57.762 56.163 1.599 RESID 57 (W): CB 31.550 31.550 30.176 1.374 RESID 57 (W): H 9.453 9.453 8.955 0.498 RESID 58 (H): N 125.312 125.312 125.734 -0.422 RESID 58 (H): HA 4.539 4.539 5.065 -0.526 RESID 58 (H): CA 57.184 57.184 57.604 -0.420 RESID 58 (H): CB 30.325 30.325 31.585 -1.260 RESID 58 (H): H 9.024 9.024 8.824 0.200 RESID 59 (Y): N 126.691 126.691 123.229 3.462 RESID 59 (Y): HA 4.352 4.352 4.245 0.107 RESID 59 (Y): CA 59.699 59.699 60.002 -0.302 RESID 59 (Y): CB 36.527 36.527 38.242 -1.715 RESID 59 (Y): H 8.079 8.079 8.635 -0.556 RESID 60 (L): N 114.859 114.859 117.455 -2.596 RESID 60 (L): HA 4.237 4.237 4.364 -0.127 RESID 60 (L): CA 56.099 56.099 55.103 0.996 RESID 60 (L): CB 40.554 40.554 40.325 0.229 RESID 60 (L): H 9.307 9.307 8.063 1.244 RESID 61 (C): N 114.415 114.415 116.318 -1.903 RESID 61 (C): HA 5.246 5.246 4.600 0.646 RESID 61 (C): CA 57.433 57.433 58.094 -0.661 RESID 61 (C): CB 28.066 28.066 30.904 -2.838 RESID 61 (C): H 8.421 8.421 7.803 0.618 RESID 62 (L): N 122.413 122.413 121.441 0.972 RESID 62 (L): HA 4.747 4.747 4.100 0.647 RESID 62 (L): CA 54.438 54.438 57.750 -3.312 RESID 62 (L): CB 41.039 41.039 41.670 -0.631 RESID 62 (L): H 7.702 7.702 7.459 0.243 RESID 63 (R): N 122.839 122.839 121.525 1.314 RESID 63 (R): H 9.301 9.301 9.074 0.227 RESID 64 (R): N 111.512 111.512 117.075 -5.563 RESID 64 (R): HA 5.486 5.486 4.691 0.795 RESID 64 (R): CA 53.645 53.645 54.904 -1.259 RESID 64 (R): CB 35.005 35.005 32.889 2.115 RESID 64 (R): H 7.457 7.457 7.676 -0.219 RESID 65 (Y): N 115.127 115.127 114.627 0.500 RESID 65 (Y): HA 5.540 5.540 5.023 0.517 RESID 65 (Y): CA 56.189 56.189 57.028 -0.839 RESID 65 (Y): CB 39.514 39.514 40.365 -0.852 RESID 65 (Y): H 8.340 8.340 8.378 -0.038 RESID 66 (G): N 104.938 104.938 108.580 -3.642 RESID 66 (G): CA 45.900 45.900 43.534 2.366 RESID 66 (G): H 8.950 8.950 8.679 0.271 RESID 67 (Y): N 117.143 117.143 120.264 -3.121 RESID 67 (Y): HA 5.562 5.562 5.527 0.035 RESID 67 (Y): CA 55.485 55.485 57.117 -1.632 RESID 67 (Y): CB 43.347 43.347 41.120 2.227 RESID 67 (Y): H 8.022 8.022 7.994 0.028 RESID 68 (D): N 119.290 119.290 125.506 -6.216 RESID 68 (D): HA 3.830 3.830 4.230 -0.400 RESID 68 (D): CA 55.442 55.442 51.812 3.630 RESID 68 (D): CB 46.016 46.016 43.190 2.826 RESID 68 (D): H 8.656 8.656 9.172 -0.516 RESID 69 (S): N 119.561 119.561 117.705 1.856 RESID 69 (S): HA 4.040 4.040 4.184 -0.144 RESID 69 (S): CB 59.170 59.170 61.390 -2.220 RESID 69 (S): H 8.957 8.957 8.507 0.450 RESID 70 (N): N 119.438 119.438 116.125 3.313 RESID 70 (N): HA 5.132 5.132 4.483 0.649 RESID 70 (N): CA 51.988 51.988 54.421 -2.433 RESID 70 (N): CB 37.278 37.278 37.273 0.005 RESID 70 (N): H 8.502 8.502 8.898 -0.396 RESID 71 (L): N 120.481 120.481 119.036 1.445 RESID 71 (L): HA 5.565 5.565 4.915 0.650 RESID 71 (L): CA 53.451 53.451 54.040 -0.589 RESID 71 (L): CB 45.736 45.736 44.437 1.299 RESID 71 (L): H 8.807 8.807 8.516 0.291 RESID 72 (F): N 120.815 120.815 126.939 -6.124 RESID 72 (F): HA 5.527 5.527 5.435 0.092 RESID 72 (F): CA 55.184 55.184 55.341 -0.157 RESID 72 (F): CB 43.863 43.863 42.522 1.341 RESID 72 (F): H 9.439 9.439 9.660 -0.221 RESID 73 (S): N 120.270 120.270 118.950 1.320 RESID 73 (S): HA 5.387 5.387 4.167 1.220 RESID 73 (S): CA 54.994 54.994 55.103 -0.109 RESID 73 (S): CB 66.409 66.409 65.388 1.021 RESID 73 (S): H 8.597 8.597 8.148 0.449 RESID 74 (F): N 117.157 117.157 116.373 0.784 RESID 74 (F): HA 5.261 5.261 5.200 0.061 RESID 74 (F): CA 55.699 55.699 56.015 -0.316 RESID 74 (F): CB 41.903 41.903 41.165 0.738 RESID 74 (F): H 8.050 8.050 7.704 0.346 RESID 75 (E): HA 5.736 5.736 4.841 0.895 RESID 75 (E): CA 51.709 51.709 54.694 -2.985 RESID 75 (E): CB 31.820 31.820 31.413 0.407 RESID 76 (S): N 123.656 123.656 123.526 0.130 RESID 76 (S): HA 5.243 5.243 5.218 0.025 RESID 76 (S): CA 56.906 56.906 57.142 -0.237 RESID 76 (S): CB 67.886 67.886 64.065 3.821 RESID 76 (S): H 9.930 9.930 8.605 1.325 RESID 77 (G): N 105.906 105.906 114.144 -8.238 RESID 77 (G): CA 45.000 45.000 45.876 -0.876 RESID 77 (G): H 8.939 8.939 9.197 -0.258 RESID 78 (R): N 114.676 114.676 119.919 -5.243 RESID 78 (R): HA 4.017 4.017 4.580 -0.563 RESID 78 (R): H 9.680 9.680 7.529 2.151 RESID 79 (R): N 121.801 121.801 120.533 1.268 RESID 79 (R): HA 4.573 4.573 4.306 0.267 RESID 79 (R): CA 54.928 54.928 57.447 -2.519 RESID 79 (R): CB 27.070 27.070 30.693 -3.623 RESID 79 (R): H 9.389 9.389 8.594 0.795 RESID 80 (C): N 113.901 113.901 117.431 -3.530 RESID 80 (C): HA 4.888 4.888 4.633 0.255 RESID 80 (C): CA 55.965 55.965 56.788 -0.823 RESID 80 (C): CB 29.598 29.598 30.733 -1.135 RESID 80 (C): H 7.994 7.994 8.248 -0.254 RESID 81 (Q): N 122.839 122.839 120.922 1.917 RESID 81 (Q): HA 4.096 4.096 4.006 0.090 RESID 81 (Q): CA 58.939 58.939 58.493 0.446 RESID 81 (Q): CB 28.340 28.340 29.055 -0.716 RESID 81 (Q): H 8.950 8.950 8.675 0.275 RESID 82 (T): N 107.297 107.297 109.866 -2.569 RESID 82 (T): HA 4.207 4.207 4.341 -0.134 RESID 82 (T): CA 63.147 63.147 61.662 1.485 RESID 82 (T): CB 70.591 70.591 68.733 1.858 RESID 82 (T): H 8.345 8.345 8.060 0.285 RESID 83 (G): N 112.681 112.681 109.560 3.121 RESID 83 (G): CA 43.994 43.994 45.972 -1.978 RESID 83 (G): H 7.820 7.820 8.244 -0.424 RESID 84 (Q): N 119.972 119.972 115.261 4.711 RESID 84 (Q): H 8.622 8.622 8.795 -0.173 RESID 85 (G): N 111.040 111.040 103.810 7.230 RESID 85 (G): H 8.056 8.056 7.861 0.195 RESID 86 (I): N 121.645 121.645 123.914 -2.269 RESID 86 (I): HA 4.286 4.286 4.268 0.018 RESID 86 (I): CA 60.162 60.162 62.321 -2.159 RESID 86 (I): CB 38.542 38.542 36.618 1.924 RESID 86 (I): H 8.021 8.021 8.210 -0.189 RESID 87 (F): N 123.890 123.890 129.854 -5.964 RESID 87 (F): HA 4.626 4.626 4.511 0.115 RESID 87 (F): CA 54.944 54.944 55.052 -0.108 RESID 87 (F): CB 42.003 42.003 40.904 1.099 RESID 87 (F): H 8.476 8.476 8.691 -0.215 RESID 88 (A): N 124.824 124.824 128.881 -4.057 RESID 88 (A): HA 5.281 5.281 3.916 1.365 RESID 88 (A): CA 50.204 50.204 49.604 0.600 RESID 88 (A): CB 22.335 22.335 21.109 1.226 RESID 88 (A): H 9.149 9.149 7.986 1.163 RESID 89 (F): N 118.047 118.047 118.039 0.008 RESID 89 (F): HA 5.445 5.445 4.919 0.526 RESID 89 (F): CA 55.705 55.705 55.970 -0.265 RESID 89 (F): CB 43.496 43.496 42.927 0.569 RESID 89 (F): H 9.423 9.423 8.914 0.509 RESID 90 (K): N 122.937 122.937 124.710 -1.773 RESID 90 (K): HA 5.505 5.505 4.571 0.934 RESID 90 (K): CA 54.828 54.828 56.157 -1.329 RESID 90 (K): CB 34.013 34.013 31.781 2.232 RESID 90 (K): H 9.943 9.943 9.028 0.915 RESID 91 (C): N 126.115 126.115 123.569 2.546 RESID 91 (C): HA 4.753 4.753 4.636 0.117 RESID 91 (C): CA 58.175 58.175 56.912 1.263 RESID 91 (C): CB 28.809 28.809 29.641 -0.832 RESID 91 (C): H 9.689 9.689 8.337 1.352 RESID 92 (A): HA 4.431 4.431 4.184 0.247 RESID 92 (A): CA 54.710 54.710 54.173 0.537 RESID 92 (A): CB 17.863 17.863 18.562 -0.699 RESID 93 (R): N 117.248 117.248 118.142 -0.894 RESID 93 (R): HA 5.012 5.012 4.179 0.833 RESID 93 (R): CA 53.957 53.957 53.401 0.556 RESID 93 (R): CB 30.803 30.803 27.790 3.013 RESID 93 (R): H 7.964 7.964 7.650 0.314 RESID 94 (A): N 122.369 122.369 123.826 -1.457 RESID 94 (A): HA 3.523 3.523 4.000 -0.477 RESID 94 (A): CA 55.971 55.971 56.779 -0.808 RESID 94 (A): CB 18.096 18.096 18.892 -0.796 RESID 94 (A): H 7.310 7.310 8.138 -0.828 RESID 95 (E): N 116.205 116.205 117.897 -1.692 RESID 95 (E): HA 2.480 2.480 2.662 -0.182 RESID 95 (E): CA 58.696 58.696 58.971 -0.275 RESID 95 (E): CB 29.061 29.061 27.830 1.231 RESID 95 (E): H 8.376 8.376 8.667 -0.291 RESID 96 (E): N 119.188 119.188 120.331 -1.143 RESID 96 (E): HA 3.967 3.967 4.062 -0.095 RESID 96 (E): CA 58.900 58.900 58.244 0.656 RESID 96 (E): CB 30.030 30.030 29.133 0.897 RESID 96 (E): H 7.418 7.418 7.843 -0.425 RESID 97 (L): N 123.654 123.654 120.847 2.807 RESID 97 (L): HA 3.014 3.014 4.131 -1.117 RESID 97 (L): CA 58.719 58.719 58.448 0.271 RESID 97 (L): CB 41.013 41.013 41.879 -0.866 RESID 97 (L): H 7.847 7.847 8.591 -0.744 RESID 98 (F): N 118.746 118.746 119.382 -0.636 RESID 98 (F): HA 3.793 3.793 4.316 -0.523 RESID 98 (F): CA 61.696 61.696 61.600 0.096 RESID 98 (F): H 8.076 8.076 9.132 -1.056 RESID 99 (N): N 117.017 117.017 118.807 -1.790 RESID 99 (N): HA 4.220 4.220 4.250 -0.030 RESID 99 (N): CA 55.466 55.466 55.677 -0.211 RESID 99 (N): CB 37.281 37.281 38.161 -0.880 RESID 99 (N): H 8.622 8.622 7.973 0.649 RESID 100 (M): N 121.914 121.914 119.911 2.003 RESID 100 (M): HA 4.061 4.061 4.008 0.053 RESID 100 (M): CA 58.699 58.699 59.230 -0.531 RESID 100 (M): CB 32.048 32.048 32.590 -0.541 RESID 100 (M): H 8.316 8.316 8.409 -0.093 RESID 101 (L): N 121.094 121.094 120.309 0.785 RESID 101 (L): HA 3.580 3.580 4.069 -0.489 RESID 101 (L): CA 57.426 57.426 58.108 -0.682 RESID 101 (L): CB 41.100 41.100 41.400 -0.300 RESID 101 (L): H 8.047 8.047 8.701 -0.654 RESID 102 (Q): N 116.417 116.417 117.191 -0.774 RESID 102 (Q): HA 3.914 3.914 4.088 -0.174 RESID 102 (Q): CA 58.446 58.446 58.965 -0.520 RESID 102 (Q): CB 28.687 28.687 28.278 0.409 RESID 102 (Q): H 8.195 8.195 8.426 -0.231 RESID 103 (E): N 119.096 119.096 120.315 -1.219 RESID 103 (E): HA 3.908 3.908 4.049 -0.141 RESID 103 (E): CA 58.917 58.917 59.013 -0.096 RESID 103 (E): CB 29.061 29.061 29.504 -0.443 RESID 103 (E): H 7.635 7.635 8.338 -0.703 RESID 104 (I): N 120.803 120.803 121.457 -0.654 RESID 104 (I): HA 3.601 3.601 3.608 -0.007 RESID 104 (I): CA 64.710 64.710 65.558 -0.848 RESID 104 (I): CB 38.050 38.050 37.828 0.222 RESID 104 (I): H 7.965 7.965 8.743 -0.778 RESID 105 (M): N 117.016 117.016 118.491 -1.475 RESID 105 (M): HA 4.020 4.020 4.148 -0.128 RESID 105 (M): CA 57.384 57.384 59.676 -2.292 RESID 105 (M): H 8.145 8.145 8.463 -0.318 RESID 106 (Q): N 116.150 116.150 117.204 -1.054 RESID 106 (Q): HA 4.203 4.203 4.126 0.077 RESID 106 (Q): CA 56.641 56.641 58.384 -1.743 RESID 106 (Q): CB 28.113 28.113 28.638 -0.525 RESID 106 (Q): H 7.930 7.930 8.097 -0.167 RESID 107 (N): N 117.360 117.360 114.424 2.936 RESID 107 (N): HA 4.720 4.720 4.788 -0.068 RESID 107 (N): CA 53.497 53.497 54.420 -0.923 RESID 107 (N): CB 38.559 38.559 39.949 -1.390 RESID 107 (N): H 7.872 7.872 8.393 -0.521 RESID 108 (N): N 118.611 118.611 117.586 1.025 RESID 108 (N): HA 4.760 4.760 4.869 -0.109 RESID 108 (N): CA 52.700 52.700 54.306 -1.606 RESID 108 (N): CB 38.518 38.518 40.297 -1.779 RESID 108 (N): H 8.144 8.144 8.403 -0.259 RESID 109 (S): N 115.704 115.704 114.017 1.687 RESID 109 (S): HA 4.519 4.519 4.148 0.371 RESID 109 (S): CA 57.700 57.700 60.578 -2.878 RESID 109 (S): CB 63.150 63.150 62.849 0.301 RESID 109 (S): H 8.215 8.215 7.894 0.321 RESID 110 (I): N 121.954 121.954 120.698 1.256 RESID 110 (I): HA 4.212 4.212 3.672 0.540 RESID 110 (I): CA 60.886 60.886 62.472 -1.586 RESID 110 (I): CB 38.235 38.235 37.066 1.169 RESID 110 (I): H 8.061 8.061 7.824 0.237 RESID 111 (N): N 122.386 122.386 123.915 -1.529 RESID 111 (N): HA 4.782 4.782 4.996 -0.214 RESID 111 (N): CA 52.734 52.734 52.750 -0.016 RESID 111 (N): CB 38.800 38.800 41.384 -2.584 RESID 111 (N): H 8.376 8.376 8.438 -0.062 RESID 112 (V): N 120.830 120.830 125.296 -4.466 RESID 112 (V): HA 4.185 4.185 4.220 -0.035 RESID 112 (V): CA 61.660 61.660 61.879 -0.219 RESID 112 (V): CB 32.330 32.330 30.924 1.406 RESID 112 (V): H 8.067 8.067 8.604 -0.537 RESID 113 (V): N 124.249 124.249 122.446 1.803 RESID 113 (V): HA 4.115 4.115 3.651 0.464 RESID 113 (V): CA 61.450 61.450 63.428 -1.978 RESID 113 (V): CB 32.345 32.345 32.701 -0.356 RESID 113 (V): H 8.167 8.167 7.550 0.617 RESID 114 (E): N 125.288 125.288 117.720 7.568 RESID 114 (E): HA 4.309 4.309 4.041 0.268 RESID 114 (E): CA 55.690 55.690 57.209 -1.519 RESID 114 (E): CB 30.050 30.050 28.799 1.252 RESID 114 (E): H 8.405 8.405 8.304 0.101 RESID 115 (E): N 123.990 123.990 121.323 2.667 RESID 115 (E): HA 4.563 4.563 4.475 0.088 RESID 115 (E): CA 53.725 53.725 54.457 -0.732 RESID 115 (E): CB 29.435 29.435 30.289 -0.854 RESID 115 (E): H 8.392 8.392 8.264 0.128 RESID 116 (P): HA 4.430 4.430 4.418 0.012 RESID 116 (P): CA 62.670 62.670 62.351 0.319 RESID 116 (P): CB 31.655 31.655 29.803 1.852 RESID 117 (V): N 121.339 121.339 116.249 5.090 RESID 117 (V): HA 4.076 4.076 3.605 0.471 RESID 117 (V): CA 61.990 61.990 62.277 -0.287 RESID 117 (V): CB 31.820 31.820 30.755 1.065 RESID 117 (V): H 8.266 8.266 8.406 -0.140 RESID 118 (V): N 124.762 124.762 128.096 -3.334 RESID 118 (V): HA 4.116 4.116 3.771 0.345 RESID 118 (V): H 8.202 8.202 8.680 -0.478 RESID 119 (E): N 125.304 125.304 126.483 -1.179 RESID 119 (E): H 8.479 8.479 8.982 -0.503 RESID 120 (R): HA 4.395 4.395 4.019 0.376 RESID 120 (R): CA 55.350 55.350 58.117 -2.767 RESID 120 (R): CB 30.565 30.565 29.243 1.322 RESID 121 (N): N 120.465 120.465 119.730 0.735 RESID 121 (N): HA 4.754 4.754 4.420 0.334 RESID 121 (N): H 8.536 8.536 8.504 0.032 N HA C CA CB H RESID 10 (M): -0.557 0.231 ----- -3.642 -0.705 -0.071 RESID 11 (D): 5.010 0.093 ----- -1.986 -0.235 -0.326 RESID 12 (T): 0.610 0.125 ----- -2.572 0.223 0.048 RESID 13 (V): 2.706 0.438 ----- -4.192 -0.049 0.441 RESID 14 (P): ----- 0.298 ----- 0.080 1.376 ----- RESID 15 (D): -1.095 0.345 ----- -2.542 0.443 -0.258 RESID 16 (N): -2.048 -0.250 ----- 0.015 -1.191 -0.074 RESID 17 (H): -0.646 -0.393 ----- 1.337 -0.182 0.060 RESID 18 (R): 4.632 0.082 ----- -1.838 -0.629 -0.605 RESID 19 (N): 1.062 0.590 ----- -2.175 -0.821 1.783 RESID 20 (K): -3.779 1.165 ----- -0.964 3.734 -0.006 RESID 21 (F): -6.637 -0.118 ----- 1.282 0.250 1.284 RESID 22 (K): -0.942 0.233 ----- 1.335 -0.196 0.331 RESID 23 (V): -0.310 1.178 ----- -1.061 2.669 0.570 RESID 24 (I): 0.374 0.383 ----- 0.360 1.343 0.565 RESID 25 (N): 0.414 -0.325 ----- -0.341 0.719 0.747 RESID 26 (V): -0.785 0.304 ----- -1.906 0.536 0.166 RESID 27 (D): -8.385 -0.797 ----- -2.233 ----- -0.587 RESID 28 (D): -11.448 -0.173 ----- 0.260 -0.603 -1.051 RESID 29 (D): -1.433 0.097 ----- -0.697 0.392 -0.486 RESID 30 (G): -0.756 ----- ----- -0.744 ----- -0.233 RESID 31 (N): 1.774 -0.325 ----- 0.900 -2.297 0.562 RESID 32 (E): -6.732 -0.434 ----- 0.221 ----- -0.379 RESID 33 (L): 2.601 0.212 ----- -1.006 -0.951 0.551 RESID 34 (G): 1.321 ----- ----- 0.252 ----- 0.455 RESID 35 (S): 0.348 0.864 ----- -1.385 1.744 0.389 RESID 36 (G): 0.271 ----- ----- 1.748 ----- 1.166 RESID 37 (I): 2.503 0.524 ----- -1.449 -0.697 0.106 RESID 38 (M): 5.926 0.903 ----- -0.597 1.841 0.422 RESID 39 (E): 1.406 1.109 ----- -2.079 4.792 1.023 RESID 40 (L): -2.873 0.630 ----- -0.784 -0.068 0.167 RESID 41 (T): 0.183 0.402 ----- -0.103 -1.835 0.738 RESID 42 (D): -0.133 0.406 ----- -0.562 -0.911 0.151 RESID 43 (T): -0.715 0.957 ----- 0.424 0.842 0.376 RESID 44 (E): -2.783 -0.880 ----- -1.199 0.180 -0.358 RESID 45 (L): -6.162 0.141 ----- -0.934 1.683 -1.090 RESID 46 (I): -2.387 0.091 ----- 1.749 4.015 -0.024 RESID 47 (L): -3.879 0.329 ----- -1.732 2.632 1.072 RESID 48 (Y): 0.805 0.283 ----- 0.128 1.799 0.819 RESID 49 (T): -2.821 0.307 ----- -0.230 0.643 0.742 RESID 50 (R): 0.783 -0.077 ----- -1.223 -0.156 -0.182 RESID 51 (K): -0.614 -0.327 ----- 0.617 -1.712 0.364 RESID 52 (R): -4.713 0.122 ----- -1.082 0.652 0.048 RESID 53 (D): 3.451 0.381 ----- -0.972 -0.194 0.197 RESID 54 (S): -0.010 0.653 ----- -2.168 2.999 0.134 RESID 55 (V): -2.628 0.024 ----- -2.959 0.592 -0.836 RESID 56 (K): 0.842 0.519 ----- -1.639 0.816 -0.360 RESID 57 (W): -1.597 -0.205 ----- 1.599 1.374 0.498 RESID 58 (H): -0.422 -0.526 ----- -0.420 -1.260 0.200 RESID 59 (Y): 3.462 0.107 ----- -0.302 -1.715 -0.556 RESID 60 (L): -2.596 -0.127 ----- 0.996 0.229 1.244 RESID 61 (C): -1.903 0.646 ----- -0.661 -2.838 0.618 RESID 62 (L): 0.972 0.647 ----- -3.312 -0.631 0.243 RESID 63 (R): 1.314 ----- ----- ----- ----- 0.227 RESID 64 (R): -5.563 0.795 ----- -1.259 2.115 -0.219 RESID 65 (Y): 0.500 0.517 ----- -0.839 -0.852 -0.038 RESID 66 (G): -3.642 ----- ----- 2.366 ----- 0.271 RESID 67 (Y): -3.121 0.035 ----- -1.632 2.227 0.028 RESID 68 (D): -6.216 -0.400 ----- 3.630 2.826 -0.516 RESID 69 (S): 1.856 -0.144 ----- ----- -2.220 0.450 RESID 70 (N): 3.313 0.649 ----- -2.433 0.005 -0.396 RESID 71 (L): 1.445 0.650 ----- -0.589 1.299 0.291 RESID 72 (F): -6.124 0.092 ----- -0.157 1.341 -0.221 RESID 73 (S): 1.320 1.220 ----- -0.109 1.021 0.449 RESID 74 (F): 0.784 0.061 ----- -0.316 0.738 0.346 RESID 75 (E): ----- 0.895 ----- -2.985 0.407 ----- RESID 76 (S): 0.130 0.025 ----- -0.237 3.821 1.325 RESID 77 (G): -8.238 ----- ----- -0.876 ----- -0.258 RESID 78 (R): -5.243 -0.563 ----- ----- ----- 2.151 RESID 79 (R): 1.268 0.267 ----- -2.519 -3.623 0.795 RESID 80 (C): -3.530 0.255 ----- -0.823 -1.135 -0.254 RESID 81 (Q): 1.917 0.090 ----- 0.446 -0.716 0.275 RESID 82 (T): -2.569 -0.134 ----- 1.485 1.858 0.285 RESID 83 (G): 3.121 ----- ----- -1.978 ----- -0.424 RESID 84 (Q): 4.711 ----- ----- ----- ----- -0.173 RESID 85 (G): 7.230 ----- ----- ----- ----- 0.195 RESID 86 (I): -2.269 0.018 ----- -2.159 1.924 -0.189 RESID 87 (F): -5.964 0.115 ----- -0.108 1.099 -0.215 RESID 88 (A): -4.057 1.365 ----- 0.600 1.226 1.163 RESID 89 (F): 0.008 0.526 ----- -0.265 0.569 0.509 RESID 90 (K): -1.773 0.934 ----- -1.329 2.232 0.915 RESID 91 (C): 2.546 0.117 ----- 1.263 -0.832 1.352 RESID 92 (A): ----- 0.247 ----- 0.537 -0.699 ----- RESID 93 (R): -0.894 0.833 ----- 0.556 3.013 0.314 RESID 94 (A): -1.457 -0.477 ----- -0.808 -0.796 -0.828 RESID 95 (E): -1.692 -0.182 ----- -0.275 1.231 -0.291 RESID 96 (E): -1.143 -0.095 ----- 0.656 0.897 -0.425 RESID 97 (L): 2.807 -1.117 ----- 0.271 -0.866 -0.744 RESID 98 (F): -0.636 -0.523 ----- 0.096 ----- -1.056 RESID 99 (N): -1.790 -0.030 ----- -0.211 -0.880 0.649 RESID 100 (M): 2.003 0.053 ----- -0.531 -0.541 -0.093 RESID 101 (L): 0.785 -0.489 ----- -0.682 -0.300 -0.654 RESID 102 (Q): -0.774 -0.174 ----- -0.520 0.409 -0.231 RESID 103 (E): -1.219 -0.141 ----- -0.096 -0.443 -0.703 RESID 104 (I): -0.654 -0.007 ----- -0.848 0.222 -0.778 RESID 105 (M): -1.475 -0.128 ----- -2.292 ----- -0.318 RESID 106 (Q): -1.054 0.077 ----- -1.743 -0.525 -0.167 RESID 107 (N): 2.936 -0.068 ----- -0.923 -1.390 -0.521 RESID 108 (N): 1.025 -0.109 ----- -1.606 -1.779 -0.259 RESID 109 (S): 1.687 0.371 ----- -2.878 0.301 0.321 RESID 110 (I): 1.256 0.540 ----- -1.586 1.169 0.237 RESID 111 (N): -1.529 -0.214 ----- -0.016 -2.584 -0.062 RESID 112 (V): -4.466 -0.035 ----- -0.219 1.406 -0.537 RESID 113 (V): 1.803 0.464 ----- -1.978 -0.356 0.617 RESID 114 (E): 7.568 0.268 ----- -1.519 1.252 0.101 RESID 115 (E): 2.667 0.088 ----- -0.732 -0.854 0.128 RESID 116 (P): ----- 0.012 ----- 0.319 1.852 ----- RESID 117 (V): 5.090 0.471 ----- -0.287 1.065 -0.140 RESID 118 (V): -3.334 0.345 ----- ----- ----- -0.478 RESID 119 (E): -1.179 ----- ----- ----- ----- -0.503 RESID 120 (R): ----- 0.376 ----- -2.767 1.322 ----- RESID 121 (N): 0.735 0.334 ----- ----- ----- 0.032 DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 107 Average Difference: 0.562 +/- 3.278 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 117 Average Difference: -0.175 +/- 0.482 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.495 ppm Count: 105 Average Difference: 0.672 +/- 1.342 ppm DATA CS_STAT_INFO CB RMS: 1.586 ppm Count: 96 Average Difference: -0.370 +/- 1.550 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 107 Average Difference: -0.117 +/- 0.604 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 9 (H): HA 4.619 4.619 4.913 -0.294 RESID 9 (H): CA 56.148 56.148 55.883 0.265 RESID 9 (H): CB 29.609 29.609 30.663 -1.054 RESID 10 (M): N 120.964 120.964 120.338 0.626 RESID 10 (M): HA 4.395 4.395 4.359 0.036 RESID 10 (M): CA 55.153 55.153 57.400 -2.247 RESID 10 (M): CB 32.293 32.293 33.324 -1.031 RESID 10 (M): H 8.274 8.274 8.154 0.120 RESID 11 (D): N 120.989 120.989 111.856 9.133 RESID 11 (D): HA 4.746 4.746 4.816 -0.070 RESID 11 (D): CA 54.200 54.200 53.772 0.428 RESID 11 (D): CB 40.200 40.200 40.905 -0.705 RESID 11 (D): H 8.281 8.281 8.111 0.170 RESID 12 (T): N 113.244 113.244 115.067 -1.823 RESID 12 (T): HA 4.312 4.312 4.351 -0.039 RESID 12 (T): CA 61.218 61.218 62.476 -1.258 RESID 12 (T): CB 69.316 69.316 67.964 1.352 RESID 12 (T): H 7.979 7.979 7.902 0.077 RESID 13 (V): N 123.579 123.579 125.099 -1.520 RESID 13 (V): HA 4.404 4.404 4.504 -0.100 RESID 13 (V): CA 59.234 59.234 58.650 0.584 RESID 13 (V): CB 32.299 32.299 35.010 -2.711 RESID 13 (V): H 8.021 8.021 7.718 0.303 RESID 14 (P): HA 4.427 4.427 4.526 -0.099 RESID 14 (P): CA 62.900 62.900 62.369 0.531 RESID 14 (P): CB 31.790 31.790 30.471 1.319 RESID 15 (D): N 120.556 120.556 120.389 0.167 RESID 15 (D): HA 4.452 4.452 4.266 0.186 RESID 15 (D): CA 54.421 54.421 55.704 -1.283 RESID 15 (D): CB 40.558 40.558 40.180 0.378 RESID 15 (D): H 8.471 8.471 8.314 0.157 RESID 16 (N): N 116.991 116.991 114.932 2.059 RESID 16 (N): HA 4.604 4.604 4.297 0.307 RESID 16 (N): CA 52.282 52.282 54.865 -2.583 RESID 16 (N): CB 37.731 37.731 38.889 -1.158 RESID 16 (N): H 8.111 8.111 8.140 -0.029 RESID 17 (H): N 119.335 119.335 114.133 5.202 RESID 17 (H): HA 4.412 4.412 4.750 -0.338 RESID 17 (H): CA 56.436 56.436 55.057 1.379 RESID 17 (H): CB 30.009 30.009 30.411 -0.402 RESID 17 (H): H 8.014 8.014 7.861 0.153 RESID 18 (R): N 122.269 122.269 118.986 3.283 RESID 18 (R): HA 3.983 3.983 3.959 0.024 RESID 18 (R): CA 57.419 57.419 59.106 -1.687 RESID 18 (R): CB 29.781 29.781 30.339 -0.558 RESID 18 (R): H 8.209 8.209 8.678 -0.469 RESID 19 (N): N 114.495 114.495 114.393 0.102 RESID 19 (N): HA 4.715 4.715 4.219 0.496 RESID 19 (N): CA 52.723 52.723 54.684 -1.961 RESID 19 (N): CB 38.034 38.034 38.749 -0.715 RESID 19 (N): H 8.565 8.565 7.984 0.581 RESID 20 (K): N 117.932 117.932 120.436 -2.504 RESID 20 (K): HA 5.257 5.257 4.091 1.166 RESID 20 (K): CA 54.736 54.736 54.851 -0.115 RESID 20 (K): CB 35.015 35.015 31.185 3.830 RESID 20 (K): H 7.040 7.040 6.371 0.669 RESID 21 (F): N 120.620 120.620 127.437 -6.817 RESID 21 (F): HA 4.509 4.509 4.626 -0.117 RESID 21 (F): CA 55.921 55.921 54.638 1.283 RESID 21 (F): CB 42.198 42.198 42.024 0.174 RESID 21 (F): H 9.389 9.389 8.049 1.340 RESID 22 (K): N 125.637 125.637 126.386 -0.749 RESID 22 (K): HA 4.737 4.737 4.493 0.244 RESID 22 (K): CA 56.972 56.972 55.663 1.309 RESID 22 (K): CB 31.306 31.306 31.587 -0.281 RESID 22 (K): H 9.258 9.258 8.926 0.332 RESID 23 (V): N 118.282 118.282 118.954 -0.672 RESID 23 (V): HA 5.627 5.627 4.472 1.155 RESID 23 (V): CA 58.385 58.385 59.328 -0.943 RESID 23 (V): CB 36.516 36.516 33.877 2.639 RESID 23 (V): H 8.672 8.672 8.259 0.413 RESID 24 (I): N 120.397 120.397 119.111 1.286 RESID 24 (I): HA 4.813 4.813 4.497 0.316 RESID 24 (I): CA 60.161 60.161 59.963 0.198 RESID 24 (I): CB 42.068 42.068 40.835 1.233 RESID 24 (I): H 8.824 8.824 8.241 0.583 RESID 25 (N): N 127.655 127.655 126.959 0.696 RESID 25 (N): HA 4.501 4.501 4.872 -0.371 RESID 25 (N): CA 54.201 54.201 53.598 0.603 RESID 25 (N): CB 39.520 39.520 38.834 0.686 RESID 25 (N): H 9.232 9.232 8.522 0.710 RESID 26 (V): N 116.322 116.322 118.275 -1.953 RESID 26 (V): HA 5.542 5.542 5.300 0.242 RESID 26 (V): CA 57.772 57.772 59.533 -1.761 RESID 26 (V): CB 35.270 35.270 34.448 0.822 RESID 26 (V): H 7.680 7.680 7.575 0.105 RESID 27 (D): N 117.000 117.000 125.266 -8.266 RESID 27 (D): HA 4.093 4.093 4.871 -0.778 RESID 27 (D): CA 50.962 50.962 52.790 -1.828 RESID 27 (D): H 7.500 7.500 8.050 -0.550 RESID 28 (D): N 112.540 112.540 125.203 -12.663 RESID 28 (D): HA 4.171 4.171 4.288 -0.117 RESID 28 (D): CA 56.298 56.298 56.398 -0.099 RESID 28 (D): CB 40.084 40.084 40.595 -0.511 RESID 28 (D): H 7.922 7.922 8.966 -1.044 RESID 29 (D): N 115.319 115.319 116.609 -1.290 RESID 29 (D): HA 4.745 4.745 4.656 0.089 RESID 29 (D): CA 53.451 53.451 53.782 -0.331 RESID 29 (D): CB 42.004 42.004 41.401 0.603 RESID 29 (D): H 7.809 7.809 7.952 -0.143 RESID 30 (G): N 108.887 108.887 108.661 0.226 RESID 30 (G): CA 44.489 44.489 45.342 -0.853 RESID 30 (G): H 8.196 8.196 8.256 -0.060 RESID 31 (N): N 119.906 119.906 118.706 1.200 RESID 31 (N): HA 4.483 4.483 4.766 -0.283 RESID 31 (N): CA 53.201 53.201 51.984 1.217 RESID 31 (N): CB 37.611 37.611 39.394 -1.783 RESID 31 (N): H 8.643 8.643 7.986 0.657 RESID 32 (E): N 119.114 119.114 125.569 -6.455 RESID 32 (E): HA 3.899 3.899 4.207 -0.308 RESID 32 (E): CA 57.461 57.461 57.395 0.066 RESID 32 (E): H 8.525 8.525 8.833 -0.308 RESID 33 (L): N 126.117 126.117 122.823 3.294 RESID 33 (L): HA 4.609 4.609 4.338 0.271 RESID 33 (L): CA 52.925 52.925 53.761 -0.836 RESID 33 (L): CB 40.756 40.756 40.593 0.163 RESID 33 (L): H 8.817 8.817 8.098 0.719 RESID 34 (G): N 108.970 108.970 107.176 1.794 RESID 34 (G): CA 44.989 44.989 44.260 0.729 RESID 34 (G): H 8.228 8.228 7.300 0.928 RESID 35 (S): N 118.388 118.388 117.881 0.507 RESID 35 (S): HA 5.465 5.465 4.668 0.797 RESID 35 (S): CA 57.205 57.205 58.150 -0.945 RESID 35 (S): CB 65.393 65.393 63.847 1.546 RESID 35 (S): H 8.776 8.776 8.344 0.432 RESID 36 (G): N 109.081 109.081 108.748 0.333 RESID 36 (G): CA 45.485 45.485 43.346 2.139 RESID 36 (G): H 9.013 9.013 7.779 1.234 RESID 37 (I): N 121.560 121.560 119.161 2.399 RESID 37 (I): HA 5.104 5.104 4.505 0.599 RESID 37 (I): CA 58.122 58.122 59.877 -1.755 RESID 37 (I): CB 40.465 40.465 40.789 -0.324 RESID 37 (I): H 8.779 8.779 8.742 0.037 RESID 38 (M): N 128.553 128.553 122.365 6.188 RESID 38 (M): HA 5.735 5.735 4.893 0.842 RESID 38 (M): CA 53.008 53.008 53.719 -0.711 RESID 38 (M): CB 36.446 36.446 34.385 2.061 RESID 38 (M): H 9.827 9.827 9.311 0.516 RESID 39 (E): N 129.378 129.378 127.556 1.822 RESID 39 (E): HA 5.500 5.500 4.537 0.963 RESID 39 (E): CA 53.455 53.455 55.370 -1.915 RESID 39 (E): CB 34.536 34.536 29.697 4.839 RESID 39 (E): H 10.160 10.160 9.248 0.912 RESID 40 (L): N 127.174 127.174 129.754 -2.580 RESID 40 (L): HA 5.078 5.078 4.398 0.680 RESID 40 (L): CA 54.440 54.440 55.542 -1.102 RESID 40 (L): CB 42.013 42.013 42.209 -0.196 RESID 40 (L): H 8.334 8.334 8.771 -0.437 RESID 41 (T): N 115.971 115.971 116.477 -0.506 RESID 41 (T): HA 5.012 5.012 4.611 0.401 RESID 41 (T): CA 59.113 59.113 59.382 -0.269 RESID 41 (T): CB 69.295 69.295 70.802 -1.507 RESID 41 (T): H 8.682 8.682 7.977 0.705 RESID 42 (D): N 117.467 117.467 118.080 -0.613 RESID 42 (D): HA 4.615 4.615 4.232 0.383 RESID 42 (D): CA 56.692 56.692 57.379 -0.687 RESID 42 (D): CB 39.791 39.791 40.759 -0.968 RESID 42 (D): H 8.794 8.794 8.550 0.244 RESID 43 (T): N 104.010 104.010 105.160 -1.150 RESID 43 (T): HA 4.412 4.412 3.439 0.973 RESID 43 (T): CA 61.601 61.601 61.038 0.562 RESID 43 (T): CB 71.362 71.362 70.300 1.062 RESID 43 (T): H 7.763 7.763 7.321 0.442 RESID 44 (E): N 118.980 118.980 121.835 -2.855 RESID 44 (E): HA 4.170 4.170 4.947 -0.777 RESID 44 (E): CA 53.940 53.940 55.251 -1.311 RESID 44 (E): CB 33.487 33.487 33.204 0.283 RESID 44 (E): H 7.263 7.263 7.749 -0.486 RESID 45 (L): N 122.138 122.138 127.986 -5.848 RESID 45 (L): HA 4.972 4.972 4.665 0.307 RESID 45 (L): CA 53.721 53.721 54.862 -1.141 RESID 45 (L): CB 44.238 44.238 42.515 1.723 RESID 45 (L): H 8.314 8.314 9.386 -1.072 RESID 46 (I): N 124.244 124.244 126.606 -2.362 RESID 46 (I): HA 4.724 4.724 4.519 0.205 RESID 46 (I): CA 60.310 60.310 58.823 1.487 RESID 46 (I): CB 40.490 40.490 36.121 4.369 RESID 46 (I): H 9.154 9.154 9.120 0.034 RESID 47 (L): N 127.510 127.510 130.899 -3.389 RESID 47 (L): HA 5.266 5.266 4.922 0.344 RESID 47 (L): CA 52.706 52.706 54.390 -1.684 RESID 47 (L): CB 45.736 45.736 43.561 2.175 RESID 47 (L): H 9.378 9.378 8.561 0.817 RESID 48 (Y): N 128.014 128.014 126.247 1.767 RESID 48 (Y): HA 5.034 5.034 4.781 0.253 RESID 48 (Y): CA 56.437 56.437 55.756 0.681 RESID 48 (Y): CB 38.791 38.791 37.033 1.758 RESID 48 (Y): H 9.724 9.724 8.950 0.774 RESID 49 (T): N 115.097 115.097 117.980 -2.883 RESID 49 (T): HA 4.813 4.813 4.434 0.379 RESID 49 (T): CA 60.349 60.349 61.187 -0.838 RESID 49 (T): CB 70.967 70.967 70.113 0.854 RESID 49 (T): H 8.659 8.659 7.985 0.674 RESID 50 (R): N 120.411 120.411 121.262 -0.851 RESID 50 (R): HA 4.199 4.199 4.349 -0.150 RESID 50 (R): CA 57.447 57.447 58.179 -0.732 RESID 50 (R): CB 29.774 29.774 30.447 -0.673 RESID 50 (R): H 8.649 8.649 8.806 -0.157 RESID 51 (K): N 117.579 117.579 116.985 0.594 RESID 51 (K): HA 4.163 4.163 4.507 -0.344 RESID 51 (K): CA 56.678 56.678 56.235 0.443 RESID 51 (K): CB 31.357 31.357 32.273 -0.915 RESID 51 (K): H 8.406 8.406 8.258 0.148 RESID 52 (R): N 116.662 116.662 121.065 -4.403 RESID 52 (R): HA 4.442 4.442 4.386 0.056 RESID 52 (R): CA 55.305 55.305 55.702 -0.397 RESID 52 (R): CB 30.750 30.750 30.145 0.605 RESID 52 (R): H 7.973 7.973 7.782 0.191 RESID 53 (D): N 119.760 119.760 115.583 4.177 RESID 53 (D): HA 4.760 4.760 4.374 0.386 RESID 53 (D): CA 53.891 53.891 54.847 -0.957 RESID 53 (D): CB 41.007 41.007 41.376 -0.369 RESID 53 (D): H 8.066 8.066 7.791 0.275 RESID 54 (S): N 116.756 116.756 115.090 1.666 RESID 54 (S): HA 4.891 4.891 4.404 0.487 RESID 54 (S): CA 57.072 57.072 59.492 -2.420 RESID 54 (S): CB 64.473 64.473 61.706 2.768 RESID 54 (S): H 8.477 8.477 8.305 0.172 RESID 55 (V): N 122.716 122.716 124.350 -1.634 RESID 55 (V): HA 3.948 3.948 3.870 0.078 RESID 55 (V): CA 60.456 60.456 63.102 -2.646 RESID 55 (V): CB 33.538 33.538 32.977 0.561 RESID 55 (V): H 8.334 8.334 8.961 -0.627 RESID 56 (K): N 121.568 121.568 121.704 -0.136 RESID 56 (K): HA 5.271 5.271 4.884 0.387 RESID 56 (K): CA 53.691 53.691 54.586 -0.895 RESID 56 (K): CB 35.803 35.803 34.624 1.179 RESID 56 (K): H 7.501 7.501 7.908 -0.407 RESID 57 (W): N 123.638 123.638 124.949 -1.311 RESID 57 (W): HA 4.665 4.665 4.809 -0.144 RESID 57 (W): CA 57.762 57.762 56.192 1.570 RESID 57 (W): CB 31.550 31.550 30.379 1.171 RESID 57 (W): H 9.453 9.453 9.027 0.426 RESID 58 (H): N 125.312 125.312 126.161 -0.849 RESID 58 (H): HA 4.539 4.539 5.142 -0.603 RESID 58 (H): CA 57.184 57.184 57.197 -0.013 RESID 58 (H): CB 30.325 30.325 31.465 -1.140 RESID 58 (H): H 9.024 9.024 8.907 0.117 RESID 59 (Y): N 126.691 126.691 125.432 1.259 RESID 59 (Y): HA 4.352 4.352 4.270 0.082 RESID 59 (Y): CA 59.699 59.699 59.595 0.104 RESID 59 (Y): CB 36.527 36.527 38.171 -1.644 RESID 59 (Y): H 8.079 8.079 8.788 -0.709 RESID 60 (L): N 114.859 114.859 118.494 -3.635 RESID 60 (L): HA 4.237 4.237 4.470 -0.233 RESID 60 (L): CA 56.099 56.099 55.027 1.072 RESID 60 (L): CB 40.554 40.554 40.847 -0.293 RESID 60 (L): H 9.307 9.307 8.113 1.194 RESID 61 (C): N 114.415 114.415 116.643 -2.228 RESID 61 (C): HA 5.246 5.246 4.566 0.680 RESID 61 (C): CA 57.433 57.433 58.023 -0.590 RESID 61 (C): CB 28.066 28.066 29.474 -1.408 RESID 61 (C): H 8.421 8.421 7.858 0.563 RESID 62 (L): N 122.413 122.413 123.883 -1.470 RESID 62 (L): HA 4.747 4.747 4.325 0.422 RESID 62 (L): CA 54.438 54.438 55.967 -1.529 RESID 62 (L): CB 41.039 41.039 40.141 0.898 RESID 62 (L): H 7.702 7.702 7.390 0.312 RESID 63 (R): N 122.839 122.839 122.752 0.087 RESID 63 (R): H 9.301 9.301 9.142 0.159 RESID 64 (R): N 111.512 111.512 115.017 -3.505 RESID 64 (R): HA 5.486 5.486 4.682 0.804 RESID 64 (R): CA 53.645 53.645 54.739 -1.094 RESID 64 (R): CB 35.005 35.005 33.655 1.350 RESID 64 (R): H 7.457 7.457 7.734 -0.277 RESID 65 (Y): N 115.127 115.127 114.503 0.624 RESID 65 (Y): HA 5.540 5.540 5.189 0.351 RESID 65 (Y): CA 56.189 56.189 57.112 -0.923 RESID 65 (Y): CB 39.514 39.514 40.285 -0.771 RESID 65 (Y): H 8.340 8.340 8.406 -0.066 RESID 66 (G): N 104.938 104.938 108.624 -3.686 RESID 66 (G): CA 45.900 45.900 43.486 2.414 RESID 66 (G): H 8.950 8.950 8.683 0.267 RESID 67 (Y): N 117.143 117.143 119.795 -2.652 RESID 67 (Y): HA 5.562 5.562 5.606 -0.044 RESID 67 (Y): CA 55.485 55.485 56.893 -1.408 RESID 67 (Y): CB 43.347 43.347 41.462 1.885 RESID 67 (Y): H 8.022 8.022 7.893 0.129 RESID 68 (D): N 119.290 119.290 125.108 -5.818 RESID 68 (D): HA 3.830 3.830 4.169 -0.339 RESID 68 (D): CA 55.442 55.442 51.694 3.748 RESID 68 (D): CB 46.016 46.016 43.269 2.747 RESID 68 (D): H 8.656 8.656 9.168 -0.512 RESID 69 (S): N 119.561 119.561 117.391 2.170 RESID 69 (S): HA 4.040 4.040 4.285 -0.245 RESID 69 (S): CB 59.170 59.170 62.310 -3.140 RESID 69 (S): H 8.957 8.957 8.531 0.426 RESID 70 (N): N 119.438 119.438 115.557 3.881 RESID 70 (N): HA 5.132 5.132 4.560 0.572 RESID 70 (N): CA 51.988 51.988 54.190 -2.202 RESID 70 (N): CB 37.278 37.278 37.186 0.092 RESID 70 (N): H 8.502 8.502 8.762 -0.260 RESID 71 (L): N 120.481 120.481 119.033 1.448 RESID 71 (L): HA 5.565 5.565 4.938 0.627 RESID 71 (L): CA 53.451 53.451 54.109 -0.658 RESID 71 (L): CB 45.736 45.736 44.573 1.163 RESID 71 (L): H 8.807 8.807 8.545 0.262 RESID 72 (F): N 120.815 120.815 127.065 -6.250 RESID 72 (F): HA 5.527 5.527 5.458 0.069 RESID 72 (F): CA 55.184 55.184 55.393 -0.209 RESID 72 (F): CB 43.863 43.863 42.713 1.150 RESID 72 (F): H 9.439 9.439 9.740 -0.301 RESID 73 (S): N 120.270 120.270 118.833 1.437 RESID 73 (S): HA 5.387 5.387 4.570 0.817 RESID 73 (S): CA 54.994 54.994 55.071 -0.077 RESID 73 (S): CB 66.409 66.409 65.794 0.615 RESID 73 (S): H 8.597 8.597 8.185 0.412 RESID 74 (F): N 117.157 117.157 116.468 0.689 RESID 74 (F): HA 5.261 5.261 5.210 0.051 RESID 74 (F): CA 55.699 55.699 55.866 -0.167 RESID 74 (F): CB 41.903 41.903 41.379 0.524 RESID 74 (F): H 8.050 8.050 8.293 -0.243 RESID 75 (E): HA 5.736 5.736 5.127 0.609 RESID 75 (E): CA 51.709 51.709 54.509 -2.800 RESID 75 (E): CB 31.820 31.820 31.284 0.536 RESID 76 (S): N 123.656 123.656 123.064 0.592 RESID 76 (S): HA 5.243 5.243 5.093 0.150 RESID 76 (S): CA 56.906 56.906 56.865 0.041 RESID 76 (S): CB 67.886 67.886 64.016 3.870 RESID 76 (S): H 9.930 9.930 9.148 0.782 RESID 77 (G): N 105.906 105.906 110.569 -4.663 RESID 77 (G): CA 45.000 45.000 44.572 0.428 RESID 77 (G): H 8.939 8.939 9.142 -0.203 RESID 78 (R): N 114.676 114.676 118.670 -3.994 RESID 78 (R): HA 4.017 4.017 4.558 -0.541 RESID 78 (R): H 9.680 9.680 7.449 2.231 RESID 79 (R): N 121.801 121.801 122.800 -0.999 RESID 79 (R): HA 4.573 4.573 4.318 0.255 RESID 79 (R): CA 54.928 54.928 56.802 -1.874 RESID 79 (R): CB 27.070 27.070 29.920 -2.850 RESID 79 (R): H 9.389 9.389 8.621 0.768 RESID 80 (C): N 113.901 113.901 119.689 -5.788 RESID 80 (C): HA 4.888 4.888 4.497 0.391 RESID 80 (C): CA 55.965 55.965 57.615 -1.650 RESID 80 (C): CB 29.598 29.598 30.153 -0.555 RESID 80 (C): H 7.994 7.994 8.224 -0.230 RESID 81 (Q): N 122.839 122.839 120.564 2.275 RESID 81 (Q): HA 4.096 4.096 4.101 -0.005 RESID 81 (Q): CA 58.939 58.939 58.629 0.310 RESID 81 (Q): CB 28.340 28.340 29.213 -0.873 RESID 81 (Q): H 8.950 8.950 8.703 0.247 RESID 82 (T): N 107.297 107.297 108.596 -1.299 RESID 82 (T): HA 4.207 4.207 4.530 -0.323 RESID 82 (T): CA 63.147 63.147 61.678 1.469 RESID 82 (T): CB 70.591 70.591 68.734 1.858 RESID 82 (T): H 8.345 8.345 7.633 0.712 RESID 83 (G): N 112.681 112.681 111.231 1.450 RESID 83 (G): CA 43.994 43.994 47.048 -3.054 RESID 83 (G): H 7.820 7.820 8.419 -0.599 RESID 84 (Q): N 119.972 119.972 117.323 2.649 RESID 84 (Q): H 8.622 8.622 8.625 -0.003 RESID 85 (G): N 111.040 111.040 105.759 5.281 RESID 85 (G): H 8.056 8.056 8.047 0.009 RESID 86 (I): N 121.645 121.645 125.134 -3.489 RESID 86 (I): HA 4.286 4.286 4.357 -0.071 RESID 86 (I): CA 60.162 60.162 60.606 -0.444 RESID 86 (I): CB 38.542 38.542 35.464 3.078 RESID 86 (I): H 8.021 8.021 8.269 -0.248 RESID 87 (F): N 123.890 123.890 129.845 -5.955 RESID 87 (F): HA 4.626 4.626 4.469 0.157 RESID 87 (F): CA 54.944 54.944 54.292 0.652 RESID 87 (F): CB 42.003 42.003 41.278 0.725 RESID 87 (F): H 8.476 8.476 9.139 -0.663 RESID 88 (A): N 124.824 124.824 129.270 -4.446 RESID 88 (A): HA 5.281 5.281 4.157 1.124 RESID 88 (A): CA 50.204 50.204 49.621 0.583 RESID 88 (A): CB 22.335 22.335 21.447 0.888 RESID 88 (A): H 9.149 9.149 8.188 0.961 RESID 89 (F): N 118.047 118.047 119.440 -1.393 RESID 89 (F): HA 5.445 5.445 5.073 0.372 RESID 89 (F): CA 55.705 55.705 55.786 -0.081 RESID 89 (F): CB 43.496 43.496 42.830 0.666 RESID 89 (F): H 9.423 9.423 9.027 0.396 RESID 90 (K): N 122.937 122.937 124.967 -2.030 RESID 90 (K): HA 5.505 5.505 4.570 0.935 RESID 90 (K): CA 54.828 54.828 56.251 -1.423 RESID 90 (K): CB 34.013 34.013 31.660 2.353 RESID 90 (K): H 9.943 9.943 9.040 0.903 RESID 91 (C): N 126.115 126.115 122.879 3.236 RESID 91 (C): HA 4.753 4.753 4.592 0.161 RESID 91 (C): CA 58.175 58.175 56.891 1.284 RESID 91 (C): CB 28.809 28.809 29.366 -0.556 RESID 91 (C): H 9.689 9.689 8.450 1.239 RESID 92 (A): HA 4.431 4.431 4.220 0.211 RESID 92 (A): CA 54.710 54.710 53.961 0.749 RESID 92 (A): CB 17.863 17.863 18.576 -0.713 RESID 93 (R): N 117.248 117.248 118.473 -1.225 RESID 93 (R): HA 5.012 5.012 4.257 0.755 RESID 93 (R): CA 53.957 53.957 53.409 0.548 RESID 93 (R): CB 30.803 30.803 28.060 2.743 RESID 93 (R): H 7.964 7.964 7.586 0.378 RESID 94 (A): N 122.369 122.369 124.070 -1.701 RESID 94 (A): HA 3.523 3.523 3.970 -0.447 RESID 94 (A): CA 55.971 55.971 56.448 -0.477 RESID 94 (A): CB 18.096 18.096 18.783 -0.687 RESID 94 (A): H 7.310 7.310 8.174 -0.864 RESID 95 (E): N 116.205 116.205 118.187 -1.982 RESID 95 (E): HA 2.480 2.480 2.751 -0.271 RESID 95 (E): CA 58.696 58.696 59.280 -0.584 RESID 95 (E): CB 29.061 29.061 27.776 1.285 RESID 95 (E): H 8.376 8.376 8.623 -0.247 RESID 96 (E): N 119.188 119.188 120.371 -1.183 RESID 96 (E): HA 3.967 3.967 4.030 -0.063 RESID 96 (E): CA 58.900 58.900 58.392 0.509 RESID 96 (E): CB 30.030 30.030 29.131 0.899 RESID 96 (E): H 7.418 7.418 7.823 -0.405 RESID 97 (L): N 123.654 123.654 120.770 2.884 RESID 97 (L): HA 3.014 3.014 4.148 -1.134 RESID 97 (L): CA 58.719 58.719 58.475 0.244 RESID 97 (L): CB 41.013 41.013 41.901 -0.888 RESID 97 (L): H 7.847 7.847 8.646 -0.799 RESID 98 (F): N 118.746 118.746 119.596 -0.850 RESID 98 (F): HA 3.793 3.793 4.331 -0.538 RESID 98 (F): CA 61.696 61.696 61.518 0.178 RESID 98 (F): H 8.076 8.076 9.151 -1.075 RESID 99 (N): N 117.017 117.017 117.831 -0.814 RESID 99 (N): HA 4.220 4.220 3.871 0.349 RESID 99 (N): CA 55.466 55.466 55.893 -0.427 RESID 99 (N): CB 37.281 37.281 38.129 -0.848 RESID 99 (N): H 8.622 8.622 8.184 0.438 RESID 100 (M): N 121.914 121.914 119.999 1.915 RESID 100 (M): HA 4.061 4.061 4.001 0.060 RESID 100 (M): CA 58.699 58.699 59.208 -0.509 RESID 100 (M): CB 32.048 32.048 32.587 -0.539 RESID 100 (M): H 8.316 8.316 8.500 -0.184 RESID 101 (L): N 121.094 121.094 120.207 0.887 RESID 101 (L): HA 3.580 3.580 4.086 -0.506 RESID 101 (L): CA 57.426 57.426 58.095 -0.669 RESID 101 (L): CB 41.100 41.100 41.431 -0.331 RESID 101 (L): H 8.047 8.047 8.735 -0.688 RESID 102 (Q): N 116.417 116.417 117.483 -1.066 RESID 102 (Q): HA 3.914 3.914 4.084 -0.170 RESID 102 (Q): CA 58.446 58.446 58.991 -0.545 RESID 102 (Q): CB 28.687 28.687 28.335 0.352 RESID 102 (Q): H 8.195 8.195 8.491 -0.296 RESID 103 (E): N 119.096 119.096 120.446 -1.350 RESID 103 (E): HA 3.908 3.908 4.186 -0.278 RESID 103 (E): CA 58.917 58.917 58.986 -0.069 RESID 103 (E): CB 29.061 29.061 29.458 -0.397 RESID 103 (E): H 7.635 7.635 8.464 -0.829 RESID 104 (I): N 120.803 120.803 121.175 -0.372 RESID 104 (I): HA 3.601 3.601 3.622 -0.021 RESID 104 (I): CA 64.710 64.710 65.551 -0.841 RESID 104 (I): CB 38.050 38.050 37.870 0.180 RESID 104 (I): H 7.965 7.965 8.766 -0.801 RESID 105 (M): N 117.016 117.016 118.131 -1.115 RESID 105 (M): HA 4.020 4.020 4.150 -0.130 RESID 105 (M): CA 57.384 57.384 59.712 -2.328 RESID 105 (M): H 8.145 8.145 8.428 -0.283 RESID 106 (Q): N 116.150 116.150 117.512 -1.362 RESID 106 (Q): HA 4.203 4.203 4.124 0.079 RESID 106 (Q): CA 56.641 56.641 58.416 -1.775 RESID 106 (Q): CB 28.113 28.113 28.737 -0.624 RESID 106 (Q): H 7.930 7.930 8.302 -0.372 RESID 107 (N): N 117.360 117.360 114.310 3.050 RESID 107 (N): HA 4.720 4.720 4.794 -0.074 RESID 107 (N): CA 53.497 53.497 54.350 -0.853 RESID 107 (N): CB 38.559 38.559 40.087 -1.528 RESID 107 (N): H 7.872 7.872 8.301 -0.429 RESID 108 (N): N 118.611 118.611 117.895 0.716 RESID 108 (N): HA 4.760 4.760 4.893 -0.133 RESID 108 (N): CA 52.700 52.700 54.200 -1.500 RESID 108 (N): CB 38.518 38.518 40.253 -1.735 RESID 108 (N): H 8.144 8.144 8.340 -0.196 RESID 109 (S): N 115.704 115.704 115.107 0.597 RESID 109 (S): HA 4.519 4.519 4.098 0.421 RESID 109 (S): CA 57.700 57.700 60.276 -2.576 RESID 109 (S): CB 63.150 63.150 62.538 0.612 RESID 109 (S): H 8.215 8.215 7.886 0.329 RESID 110 (I): N 121.954 121.954 120.047 1.907 RESID 110 (I): HA 4.212 4.212 3.716 0.496 RESID 110 (I): CA 60.886 60.886 62.107 -1.221 RESID 110 (I): CB 38.235 38.235 36.389 1.847 RESID 110 (I): H 8.061 8.061 7.826 0.235 RESID 111 (N): N 122.386 122.386 123.543 -1.157 RESID 111 (N): HA 4.782 4.782 4.933 -0.151 RESID 111 (N): CA 52.734 52.734 52.559 0.175 RESID 111 (N): CB 38.800 38.800 39.960 -1.160 RESID 111 (N): H 8.376 8.376 8.417 -0.041 RESID 112 (V): N 120.830 120.830 125.835 -5.005 RESID 112 (V): HA 4.185 4.185 4.042 0.143 RESID 112 (V): CA 61.660 61.660 64.030 -2.370 RESID 112 (V): CB 32.330 32.330 32.171 0.159 RESID 112 (V): H 8.067 8.067 8.759 -0.692 RESID 113 (V): N 124.249 124.249 115.582 8.667 RESID 113 (V): HA 4.115 4.115 4.242 -0.127 RESID 113 (V): CA 61.450 61.450 61.354 0.096 RESID 113 (V): CB 32.345 32.345 33.192 -0.847 RESID 113 (V): H 8.167 8.167 7.511 0.656 RESID 114 (E): N 125.288 125.288 121.046 4.242 RESID 114 (E): HA 4.309 4.309 4.094 0.215 RESID 114 (E): CA 55.690 55.690 57.393 -1.703 RESID 114 (E): CB 30.050 30.050 29.017 1.033 RESID 114 (E): H 8.405 8.405 8.587 -0.182 RESID 115 (E): N 123.990 123.990 122.306 1.684 RESID 115 (E): HA 4.563 4.563 4.547 0.016 RESID 115 (E): CA 53.725 53.725 54.061 -0.336 RESID 115 (E): CB 29.435 29.435 30.258 -0.823 RESID 115 (E): H 8.392 8.392 8.089 0.303 RESID 116 (P): HA 4.430 4.430 4.263 0.167 RESID 116 (P): CA 62.670 62.670 64.524 -1.854 RESID 116 (P): CB 31.655 31.655 31.908 -0.253 RESID 117 (V): N 121.339 121.339 111.793 9.546 RESID 117 (V): HA 4.076 4.076 4.287 -0.211 RESID 117 (V): CA 61.990 61.990 61.219 0.771 RESID 117 (V): CB 31.820 31.820 33.921 -2.101 RESID 117 (V): H 8.266 8.266 7.497 0.769 RESID 118 (V): N 124.762 124.762 128.259 -3.497 RESID 118 (V): HA 4.116 4.116 3.907 0.209 RESID 118 (V): H 8.202 8.202 8.652 -0.450 RESID 119 (E): N 125.304 125.304 126.533 -1.229 RESID 119 (E): H 8.479 8.479 9.086 -0.607 RESID 120 (R): HA 4.395 4.395 3.929 0.466 RESID 120 (R): CA 55.350 55.350 57.194 -1.844 RESID 120 (R): CB 30.565 30.565 29.299 1.266 RESID 121 (N): N 120.465 120.465 115.896 4.569 RESID 121 (N): HA 4.754 4.754 4.232 0.522 RESID 121 (N): H 8.536 8.536 8.328 0.208 N HA C CA CB H RESID 10 (M): 0.626 0.036 ----- -2.247 -1.031 0.120 RESID 11 (D): 9.133 -0.070 ----- 0.428 -0.705 0.170 RESID 12 (T): -1.823 -0.039 ----- -1.258 1.352 0.077 RESID 13 (V): -1.520 -0.100 ----- 0.584 -2.711 0.303 RESID 14 (P): ----- -0.099 ----- 0.531 1.319 ----- RESID 15 (D): 0.167 0.186 ----- -1.283 0.378 0.157 RESID 16 (N): 2.059 0.307 ----- -2.583 -1.158 -0.029 RESID 17 (H): 5.202 -0.338 ----- 1.379 -0.402 0.153 RESID 18 (R): 3.283 0.024 ----- -1.687 -0.558 -0.469 RESID 19 (N): 0.102 0.496 ----- -1.961 -0.715 0.581 RESID 20 (K): -2.504 1.166 ----- -0.115 3.830 0.669 RESID 21 (F): -6.817 -0.117 ----- 1.283 0.174 1.340 RESID 22 (K): -0.749 0.244 ----- 1.309 -0.281 0.332 RESID 23 (V): -0.672 1.155 ----- -0.943 2.639 0.413 RESID 24 (I): 1.286 0.316 ----- 0.198 1.233 0.583 RESID 25 (N): 0.696 -0.371 ----- 0.603 0.686 0.710 RESID 26 (V): -1.953 0.242 ----- -1.761 0.822 0.105 RESID 27 (D): -8.266 -0.778 ----- -1.828 ----- -0.550 RESID 28 (D): -12.663 -0.117 ----- -0.099 -0.511 -1.044 RESID 29 (D): -1.290 0.089 ----- -0.331 0.603 -0.143 RESID 30 (G): 0.226 ----- ----- -0.853 ----- -0.060 RESID 31 (N): 1.200 -0.283 ----- 1.217 -1.783 0.657 RESID 32 (E): -6.455 -0.308 ----- 0.066 ----- -0.308 RESID 33 (L): 3.294 0.271 ----- -0.836 0.163 0.719 RESID 34 (G): 1.794 ----- ----- 0.729 ----- 0.928 RESID 35 (S): 0.507 0.797 ----- -0.945 1.546 0.432 RESID 36 (G): 0.333 ----- ----- 2.139 ----- 1.234 RESID 37 (I): 2.399 0.599 ----- -1.755 -0.324 0.037 RESID 38 (M): 6.188 0.842 ----- -0.711 2.061 0.516 RESID 39 (E): 1.822 0.963 ----- -1.915 4.839 0.912 RESID 40 (L): -2.580 0.680 ----- -1.102 -0.196 -0.437 RESID 41 (T): -0.506 0.401 ----- -0.269 -1.507 0.705 RESID 42 (D): -0.613 0.383 ----- -0.687 -0.968 0.244 RESID 43 (T): -1.150 0.973 ----- 0.562 1.062 0.442 RESID 44 (E): -2.855 -0.777 ----- -1.311 0.283 -0.486 RESID 45 (L): -5.848 0.307 ----- -1.141 1.723 -1.072 RESID 46 (I): -2.362 0.205 ----- 1.487 4.369 0.034 RESID 47 (L): -3.389 0.344 ----- -1.684 2.175 0.817 RESID 48 (Y): 1.767 0.253 ----- 0.681 1.758 0.774 RESID 49 (T): -2.883 0.379 ----- -0.838 0.854 0.674 RESID 50 (R): -0.851 -0.150 ----- -0.732 -0.673 -0.157 RESID 51 (K): 0.594 -0.344 ----- 0.443 -0.915 0.148 RESID 52 (R): -4.403 0.056 ----- -0.397 0.605 0.191 RESID 53 (D): 4.177 0.386 ----- -0.957 -0.369 0.275 RESID 54 (S): 1.666 0.487 ----- -2.420 2.768 0.172 RESID 55 (V): -1.634 0.078 ----- -2.646 0.561 -0.627 RESID 56 (K): -0.136 0.387 ----- -0.895 1.179 -0.407 RESID 57 (W): -1.311 -0.144 ----- 1.570 1.171 0.426 RESID 58 (H): -0.849 -0.603 ----- -0.013 -1.140 0.117 RESID 59 (Y): 1.259 0.082 ----- 0.104 -1.644 -0.709 RESID 60 (L): -3.635 -0.233 ----- 1.072 -0.293 1.194 RESID 61 (C): -2.228 0.680 ----- -0.590 -1.408 0.563 RESID 62 (L): -1.470 0.422 ----- -1.529 0.898 0.312 RESID 63 (R): 0.087 ----- ----- ----- ----- 0.159 RESID 64 (R): -3.505 0.804 ----- -1.094 1.350 -0.277 RESID 65 (Y): 0.624 0.351 ----- -0.923 -0.771 -0.066 RESID 66 (G): -3.686 ----- ----- 2.414 ----- 0.267 RESID 67 (Y): -2.652 -0.044 ----- -1.408 1.885 0.129 RESID 68 (D): -5.818 -0.339 ----- 3.748 2.747 -0.512 RESID 69 (S): 2.170 -0.245 ----- ----- -3.140 0.426 RESID 70 (N): 3.881 0.572 ----- -2.202 0.092 -0.260 RESID 71 (L): 1.448 0.627 ----- -0.658 1.163 0.262 RESID 72 (F): -6.250 0.069 ----- -0.209 1.150 -0.301 RESID 73 (S): 1.437 0.817 ----- -0.077 0.615 0.412 RESID 74 (F): 0.689 0.051 ----- -0.167 0.524 -0.243 RESID 75 (E): ----- 0.609 ----- -2.800 0.536 ----- RESID 76 (S): 0.592 0.150 ----- 0.041 3.870 0.782 RESID 77 (G): -4.663 ----- ----- 0.428 ----- -0.203 RESID 78 (R): -3.994 -0.541 ----- ----- ----- 2.231 RESID 79 (R): -0.999 0.255 ----- -1.874 -2.850 0.768 RESID 80 (C): -5.788 0.391 ----- -1.650 -0.555 -0.230 RESID 81 (Q): 2.275 -0.005 ----- 0.310 -0.873 0.247 RESID 82 (T): -1.299 -0.323 ----- 1.469 1.858 0.712 RESID 83 (G): 1.450 ----- ----- -3.054 ----- -0.599 RESID 84 (Q): 2.649 ----- ----- ----- ----- -0.003 RESID 85 (G): 5.281 ----- ----- ----- ----- 0.009 RESID 86 (I): -3.489 -0.071 ----- -0.444 3.078 -0.248 RESID 87 (F): -5.955 0.157 ----- 0.652 0.725 -0.663 RESID 88 (A): -4.446 1.124 ----- 0.583 0.888 0.961 RESID 89 (F): -1.393 0.372 ----- -0.081 0.666 0.396 RESID 90 (K): -2.030 0.935 ----- -1.423 2.353 0.903 RESID 91 (C): 3.236 0.161 ----- 1.284 -0.556 1.239 RESID 92 (A): ----- 0.211 ----- 0.749 -0.713 ----- RESID 93 (R): -1.225 0.755 ----- 0.548 2.743 0.378 RESID 94 (A): -1.701 -0.447 ----- -0.477 -0.687 -0.864 RESID 95 (E): -1.982 -0.271 ----- -0.584 1.285 -0.247 RESID 96 (E): -1.183 -0.063 ----- 0.509 0.899 -0.405 RESID 97 (L): 2.884 -1.134 ----- 0.244 -0.888 -0.799 RESID 98 (F): -0.850 -0.538 ----- 0.178 ----- -1.075 RESID 99 (N): -0.814 0.349 ----- -0.427 -0.848 0.438 RESID 100 (M): 1.915 0.060 ----- -0.509 -0.539 -0.184 RESID 101 (L): 0.887 -0.506 ----- -0.669 -0.331 -0.688 RESID 102 (Q): -1.066 -0.170 ----- -0.545 0.352 -0.296 RESID 103 (E): -1.350 -0.278 ----- -0.069 -0.397 -0.829 RESID 104 (I): -0.372 -0.021 ----- -0.841 0.180 -0.801 RESID 105 (M): -1.115 -0.130 ----- -2.328 ----- -0.283 RESID 106 (Q): -1.362 0.079 ----- -1.775 -0.624 -0.372 RESID 107 (N): 3.050 -0.074 ----- -0.853 -1.528 -0.429 RESID 108 (N): 0.716 -0.133 ----- -1.500 -1.735 -0.196 RESID 109 (S): 0.597 0.421 ----- -2.576 0.612 0.329 RESID 110 (I): 1.907 0.496 ----- -1.221 1.847 0.235 RESID 111 (N): -1.157 -0.151 ----- 0.175 -1.160 -0.041 RESID 112 (V): -5.005 0.143 ----- -2.370 0.159 -0.692 RESID 113 (V): 8.667 -0.127 ----- 0.096 -0.847 0.656 RESID 114 (E): 4.242 0.215 ----- -1.703 1.033 -0.182 RESID 115 (E): 1.684 0.016 ----- -0.336 -0.823 0.303 RESID 116 (P): ----- 0.167 ----- -1.854 -0.253 ----- RESID 117 (V): 9.546 -0.211 ----- 0.771 -2.101 0.769 RESID 118 (V): -3.497 0.209 ----- ----- ----- -0.450 RESID 119 (E): -1.229 ----- ----- ----- ----- -0.607 RESID 120 (R): ----- 0.466 ----- -1.844 1.266 ----- RESID 121 (N): 4.569 0.522 ----- ----- ----- 0.208 DATA CS_STAT_INFO N RMS: 3.481 ppm Count: 107 Average Difference: 0.440 +/- 3.470 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 117 Average Difference: -0.138 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 105 Average Difference: 0.476 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.559 ppm Count: 96 Average Difference: -0.337 +/- 1.530 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 107 Average Difference: -0.111 +/- 0.586 ppm