For BMRB entry 19643: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 123.715 -0.105 RESID 2 (A): HA 4.289 4.289 4.677 -0.388 RESID 2 (A): CA 52.690 52.690 51.974 0.716 RESID 2 (A): CB 19.373 19.373 19.356 0.017 RESID 3 (M): N 119.242 119.242 121.446 -2.204 RESID 3 (M): HA 4.422 4.422 4.593 -0.171 RESID 3 (M): CA 55.333 55.333 55.365 -0.032 RESID 3 (M): CB 32.744 32.744 33.144 -0.400 RESID 4 (E): N 122.309 122.309 124.478 -2.169 RESID 4 (E): HA 4.300 4.300 4.793 -0.493 RESID 4 (E): CA 56.406 56.406 55.064 1.342 RESID 4 (E): CB 30.722 30.722 32.315 -1.593 RESID 5 (M): N 120.131 120.131 118.855 1.276 RESID 5 (M): HA 4.911 4.911 4.644 0.267 RESID 5 (M): CA 53.780 53.780 54.630 -0.850 RESID 5 (M): CB 34.203 34.203 34.042 0.161 RESID 6 (E): N 121.438 121.438 120.002 1.436 RESID 6 (E): HA 4.505 4.505 4.776 -0.271 RESID 6 (E): CA 54.355 54.355 55.317 -0.962 RESID 6 (E): CB 33.034 33.034 31.591 1.443 RESID 7 (Y): N 121.043 121.043 124.072 -3.029 RESID 7 (Y): HA 5.376 5.376 4.945 0.431 RESID 7 (Y): CA 56.096 56.096 57.370 -1.274 RESID 7 (Y): CB 41.311 41.311 39.994 1.317 RESID 8 (E): N 121.986 121.986 123.633 -1.647 RESID 8 (E): HA 4.386 4.386 4.813 -0.427 RESID 8 (E): CA 56.085 56.085 54.901 1.184 RESID 8 (E): CB 33.910 33.910 33.239 0.671 RESID 9 (E): N 125.727 125.727 125.490 0.237 RESID 9 (E): HA 5.138 5.138 5.050 0.088 RESID 9 (E): CA 54.805 54.805 55.572 -0.767 RESID 9 (E): CB 31.112 31.112 30.068 1.044 RESID 10 (I): N 130.210 130.210 127.687 2.523 RESID 10 (I): HA 3.943 3.943 4.487 -0.544 RESID 10 (I): CA 61.192 61.192 60.501 0.691 RESID 10 (I): CB 42.613 42.613 41.140 1.473 RESID 11 (T): N 124.067 124.067 121.934 2.133 RESID 11 (T): HA 5.212 5.212 4.615 0.597 RESID 11 (T): CA 61.750 61.750 61.787 -0.037 RESID 11 (T): CB 69.466 69.466 69.687 -0.221 RESID 12 (L): N 125.136 125.136 126.620 -1.484 RESID 12 (L): HA 4.706 4.706 4.802 -0.096 RESID 12 (L): CA 52.502 52.502 53.279 -0.777 RESID 12 (L): CB 46.328 46.328 45.409 0.919 RESID 13 (E): N 121.986 121.986 121.916 0.070 RESID 13 (E): HA 4.907 4.907 4.823 0.084 RESID 13 (E): CA 54.265 54.265 55.178 -0.913 RESID 13 (E): CB 30.279 30.279 30.641 -0.362 RESID 14 (R): N 125.922 125.922 126.828 -0.906 RESID 14 (R): HA 3.543 3.543 4.190 -0.647 RESID 14 (R): CA 58.078 58.078 56.433 1.645 RESID 14 (R): CB 31.572 31.572 30.263 1.309 RESID 15 (G): N 113.035 113.035 114.283 -1.248 RESID 15 (G): CA 44.108 44.108 44.543 -0.435 RESID 16 (N): N 120.641 120.641 119.680 0.961 RESID 16 (N): HA 4.402 4.402 4.594 -0.192 RESID 16 (N): CA 55.880 55.880 54.272 1.608 RESID 16 (N): CB 38.063 38.063 38.901 -0.838 RESID 17 (S): N 111.943 111.943 114.213 -2.270 RESID 17 (S): HA 4.598 4.598 4.530 0.068 RESID 17 (S): CA 56.829 56.829 58.278 -1.449 RESID 17 (S): CB 63.185 63.185 64.339 -1.154 RESID 18 (G): N 108.890 108.890 110.315 -1.425 RESID 18 (G): CA 44.643 44.643 44.472 0.171 RESID 19 (L): HA 4.188 4.188 3.885 0.303 RESID 19 (L): CA 56.420 56.420 57.209 -0.790 RESID 19 (L): CB 42.169 42.169 40.807 1.362 RESID 20 (G): N 106.101 106.101 105.888 0.213 RESID 20 (G): CA 46.362 46.362 44.811 1.551 RESID 21 (F): N 117.144 117.144 116.197 0.947 RESID 21 (F): HA 5.146 5.146 5.001 0.145 RESID 21 (F): CA 56.321 56.321 55.614 0.707 RESID 21 (F): CB 40.716 40.716 40.537 0.179 RESID 22 (S): N 113.822 113.822 114.855 -1.033 RESID 22 (S): HA 5.765 5.765 4.603 1.162 RESID 22 (S): CA 56.474 56.474 57.450 -0.976 RESID 22 (S): CB 65.095 65.095 66.249 -1.155 RESID 23 (I): N 114.674 114.674 120.115 -5.441 RESID 23 (I): HA 5.746 5.746 4.584 1.162 RESID 23 (I): CA 58.284 58.284 59.125 -0.841 RESID 23 (I): CB 42.679 42.679 39.537 3.142 RESID 24 (A): N 123.084 123.084 128.011 -4.927 RESID 24 (A): HA 5.041 5.041 4.966 0.075 RESID 24 (A): CA 49.567 49.567 50.864 -1.297 RESID 24 (A): CB 23.764 23.764 20.570 3.194 RESID 25 (G): N 106.991 106.991 108.817 -1.826 RESID 25 (G): CA 44.904 44.904 45.296 -0.392 RESID 26 (G): N 108.474 108.474 107.659 0.815 RESID 26 (G): CA 43.533 43.533 44.911 -1.378 RESID 27 (T): N 113.603 113.603 111.428 2.175 RESID 27 (T): HA 3.844 3.844 4.553 -0.709 RESID 27 (T): CA 64.151 64.151 62.949 1.202 RESID 27 (T): CB 67.979 67.979 69.582 -1.603 RESID 28 (D): N 116.979 116.979 120.657 -3.678 RESID 28 (D): HA 4.521 4.521 4.703 -0.182 RESID 28 (D): CA 51.997 51.997 54.519 -2.522 RESID 28 (D): CB 39.198 39.198 41.530 -2.332 RESID 29 (N): N 119.889 119.889 119.840 0.049 RESID 29 (N): HA 4.877 4.877 5.064 -0.187 RESID 29 (N): CA 52.786 52.786 51.577 1.209 RESID 29 (N): CB 41.288 41.288 38.945 2.343 RESID 30 (P): HA 4.588 4.588 4.459 0.129 RESID 30 (P): CA 64.383 64.383 63.268 1.115 RESID 30 (P): CB 31.725 31.725 32.626 -0.901 RESID 31 (H): N 122.889 122.889 118.732 4.157 RESID 31 (H): HA 4.706 4.706 4.738 -0.032 RESID 31 (H): CA 56.079 56.079 57.629 -1.550 RESID 31 (H): CB 30.648 30.648 31.989 -1.341 RESID 32 (I): N 115.082 115.082 119.235 -4.153 RESID 32 (I): HA 3.996 3.996 4.245 -0.249 RESID 32 (I): CA 59.065 59.065 61.038 -1.973 RESID 32 (I): CB 40.233 40.233 41.022 -0.789 RESID 33 (G): N 114.196 114.196 110.238 3.958 RESID 33 (G): CA 47.208 47.208 44.581 2.627 RESID 34 (D): N 124.358 124.358 119.655 4.703 RESID 34 (D): HA 4.587 4.587 4.523 0.064 RESID 34 (D): CA 52.616 52.616 55.665 -3.049 RESID 34 (D): CB 40.651 40.651 40.542 0.109 RESID 35 (D): N 123.575 123.575 121.240 2.335 RESID 35 (D): HA 4.777 4.777 4.871 -0.094 RESID 35 (D): CA 51.535 51.535 52.676 -1.141 RESID 35 (D): CB 41.908 41.908 42.100 -0.192 RESID 36 (P): HA 4.494 4.494 4.545 -0.051 RESID 36 (P): CA 63.320 63.320 63.447 -0.127 RESID 36 (P): CB 32.945 32.945 32.568 0.377 RESID 37 (S): N 117.452 117.452 113.509 3.943 RESID 37 (S): HA 4.077 4.077 4.608 -0.531 RESID 37 (S): CA 60.109 60.109 57.237 2.872 RESID 37 (S): CB 63.043 63.043 64.770 -1.727 RESID 38 (I): N 123.464 123.464 121.100 2.364 RESID 38 (I): HA 4.678 4.678 4.611 0.067 RESID 38 (I): CA 57.491 57.491 59.472 -1.981 RESID 38 (I): CB 34.905 34.905 36.605 -1.700 RESID 39 (F): N 124.567 124.567 128.579 -4.012 RESID 39 (F): HA 5.342 5.342 4.976 0.366 RESID 39 (F): CA 56.573 56.573 54.913 1.660 RESID 39 (F): CB 44.095 44.095 43.073 1.022 RESID 40 (I): N 119.768 119.768 122.909 -3.141 RESID 40 (I): HA 4.601 4.601 4.192 0.409 RESID 40 (I): CA 60.296 60.296 60.222 0.074 RESID 40 (I): CB 37.033 37.033 37.172 -0.139 RESID 41 (T): N 118.591 118.591 115.042 3.549 RESID 41 (T): HA 4.530 4.530 4.281 0.249 RESID 41 (T): CA 62.101 62.101 61.658 0.443 RESID 41 (T): CB 68.728 68.728 70.711 -1.983 RESID 42 (K): N 121.511 121.511 123.376 -1.865 RESID 42 (K): HA 4.273 4.273 4.625 -0.352 RESID 42 (K): CA 56.565 56.565 55.380 1.185 RESID 42 (K): CB 36.076 36.076 34.427 1.649 RESID 43 (I): N 126.187 126.187 124.577 1.610 RESID 43 (I): HA 4.290 4.290 4.413 -0.123 RESID 43 (I): CA 59.922 59.922 58.150 1.772 RESID 43 (I): CB 38.183 38.183 39.525 -1.342 RESID 44 (I): N 128.532 128.532 129.340 -0.808 RESID 44 (I): HA 4.154 4.154 4.402 -0.248 RESID 44 (I): CA 59.019 59.019 58.947 0.072 RESID 44 (I): CB 38.216 38.216 38.001 0.215 RESID 45 (P): HA 4.181 4.181 4.386 -0.205 RESID 45 (P): CA 64.113 64.113 64.479 -0.366 RESID 45 (P): CB 31.385 31.385 31.882 -0.497 RESID 46 (G): N 111.733 111.733 106.790 4.943 RESID 46 (G): CA 45.363 45.363 44.435 0.928 RESID 47 (G): N 106.686 106.686 108.437 -1.751 RESID 47 (G): CA 44.651 44.651 43.764 0.887 RESID 48 (A): N 120.883 120.883 122.035 -1.152 RESID 48 (A): HA 4.028 4.028 4.293 -0.265 RESID 48 (A): CA 55.583 55.583 54.215 1.368 RESID 48 (A): CB 17.954 17.954 19.503 -1.549 RESID 49 (A): N 119.457 119.457 120.383 -0.926 RESID 49 (A): HA 4.178 4.178 4.147 0.031 RESID 49 (A): CA 54.808 54.808 54.712 0.096 RESID 49 (A): CB 18.874 18.874 18.162 0.712 RESID 50 (A): N 127.017 127.017 119.499 7.518 RESID 50 (A): HA 3.913 3.913 4.366 -0.453 RESID 50 (A): CA 54.904 54.904 53.651 1.253 RESID 50 (A): CB 18.788 18.788 18.666 0.122 RESID 51 (Q): N 117.131 117.131 117.883 -0.752 RESID 51 (Q): HA 3.901 3.901 4.330 -0.429 RESID 51 (Q): CA 58.538 58.538 57.963 0.575 RESID 51 (Q): CB 28.698 28.698 29.465 -0.767 RESID 52 (D): N 118.091 118.091 118.351 -0.260 RESID 52 (D): HA 4.361 4.361 4.683 -0.322 RESID 52 (D): CA 56.900 56.900 55.473 1.427 RESID 52 (D): CB 43.711 43.711 41.823 1.888 RESID 53 (G): N 102.763 102.763 107.557 -4.794 RESID 53 (G): CA 46.365 46.365 45.246 1.119 RESID 54 (R): N 119.861 119.861 118.058 1.803 RESID 54 (R): HA 4.173 4.173 3.992 0.181 RESID 54 (R): CA 58.375 58.375 55.955 2.420 RESID 54 (R): CB 33.306 33.306 27.992 5.314 RESID 55 (L): N 120.459 120.459 121.021 -0.562 RESID 55 (L): HA 3.768 3.768 4.632 -0.864 RESID 55 (L): CA 55.238 55.238 53.979 1.259 RESID 55 (L): CB 43.340 43.340 44.447 -1.107 RESID 56 (R): N 122.213 122.213 125.059 -2.846 RESID 56 (R): HA 4.440 4.440 4.526 -0.086 RESID 56 (R): CA 53.209 53.209 55.054 -1.845 RESID 56 (R): CB 32.830 32.830 32.012 0.818 RESID 57 (V): N 120.461 120.461 122.471 -2.010 RESID 57 (V): HA 3.152 3.152 3.738 -0.586 RESID 57 (V): CA 65.524 65.524 64.992 0.532 RESID 57 (V): CB 31.161 31.161 32.098 -0.937 RESID 58 (N): N 120.800 120.800 111.298 9.502 RESID 58 (N): HA 4.290 4.290 4.695 -0.405 RESID 58 (N): CA 56.348 56.348 53.559 2.789 RESID 58 (N): CB 36.993 36.993 37.731 -0.738 RESID 59 (D): N 122.628 122.628 119.621 3.007 RESID 59 (D): HA 4.553 4.553 4.665 -0.112 RESID 59 (D): CA 56.411 56.411 56.040 0.371 RESID 59 (D): CB 40.700 40.700 41.770 -1.070 RESID 60 (S): N 115.152 115.152 112.657 2.495 RESID 60 (S): HA 5.391 5.391 4.189 1.202 RESID 60 (S): CA 55.105 55.105 59.717 -4.612 RESID 60 (S): CB 65.259 65.259 63.074 2.186 RESID 61 (I): N 123.216 123.216 123.320 -0.104 RESID 61 (I): HA 3.908 3.908 4.233 -0.325 RESID 61 (I): CA 61.464 61.464 61.826 -0.362 RESID 61 (I): CB 39.078 39.078 38.042 1.036 RESID 62 (L): N 126.711 126.711 125.249 1.462 RESID 62 (L): HA 4.200 4.200 4.590 -0.390 RESID 62 (L): CA 56.647 56.647 56.193 0.454 RESID 62 (L): CB 43.130 43.130 43.347 -0.217 RESID 63 (F): N 111.486 111.486 117.354 -5.868 RESID 63 (F): HA 5.443 5.443 5.169 0.274 RESID 63 (F): CA 56.125 56.125 56.987 -0.862 RESID 63 (F): CB 44.235 44.235 42.613 1.622 RESID 64 (V): N 120.758 120.758 115.141 5.617 RESID 64 (V): HA 4.309 4.309 4.975 -0.666 RESID 64 (V): CA 60.564 60.564 60.087 0.477 RESID 64 (V): CB 33.036 33.036 34.073 -1.037 RESID 65 (N): N 126.150 126.150 122.047 4.103 RESID 65 (N): HA 4.225 4.225 4.359 -0.134 RESID 65 (N): CA 56.045 56.045 55.752 0.293 RESID 65 (N): CB 36.248 36.248 38.319 -2.071 RESID 67 (V): N 124.346 124.346 122.111 2.235 RESID 67 (V): HA 3.817 3.817 4.356 -0.539 RESID 67 (V): CA 63.442 63.442 60.852 2.590 RESID 67 (V): CB 32.045 32.045 33.710 -1.665 RESID 68 (D): N 127.980 127.980 125.747 2.233 RESID 68 (D): HA 3.971 3.971 4.312 -0.341 RESID 68 (D): CA 53.085 53.085 54.056 -0.971 RESID 68 (D): CB 41.169 41.169 39.942 1.227 RESID 69 (V): N 120.432 120.432 121.197 -0.765 RESID 69 (V): HA 4.637 4.637 3.998 0.639 RESID 69 (V): CA 58.985 58.985 62.026 -3.041 RESID 69 (V): CB 29.893 29.893 32.310 -2.417 RESID 70 (R): N 122.630 122.630 119.099 3.531 RESID 70 (R): HA 4.132 4.132 3.958 0.174 RESID 70 (R): CA 59.768 59.768 58.237 1.530 RESID 70 (R): CB 30.571 30.571 30.287 0.284 RESID 71 (E): N 120.164 120.164 117.992 2.172 RESID 71 (E): HA 4.293 4.293 4.480 -0.187 RESID 71 (E): CA 54.654 54.654 55.973 -1.319 RESID 71 (E): CB 30.330 30.330 30.431 -0.101 RESID 72 (V): N 118.241 118.241 117.804 0.437 RESID 72 (V): HA 4.804 4.804 4.629 0.175 RESID 72 (V): CA 58.348 58.348 59.528 -1.180 RESID 72 (V): CB 35.987 35.987 35.323 0.664 RESID 73 (T): N 109.907 109.907 110.910 -1.003 RESID 73 (T): HA 4.311 4.311 4.502 -0.191 RESID 73 (T): CA 61.446 61.446 61.423 0.023 RESID 73 (T): CB 70.324 70.324 70.790 -0.466 RESID 74 (H): N 122.235 122.235 123.092 -0.857 RESID 74 (H): HA 3.882 3.882 4.204 -0.322 RESID 74 (H): CA 61.669 61.669 60.575 1.094 RESID 74 (H): CB 28.523 28.523 29.988 -1.465 RESID 75 (S): N 111.076 111.076 114.789 -3.713 RESID 75 (S): HA 3.962 3.962 4.176 -0.214 RESID 75 (S): CA 61.889 61.889 61.330 0.559 RESID 75 (S): CB 62.708 62.708 62.098 0.610 RESID 76 (A): N 125.241 125.241 123.567 1.674 RESID 76 (A): HA 4.064 4.064 4.151 -0.087 RESID 76 (A): CA 54.996 54.996 53.760 1.236 RESID 76 (A): CB 18.362 18.362 18.311 0.052 RESID 77 (A): N 123.063 123.063 120.041 3.022 RESID 77 (A): HA 3.800 3.800 4.386 -0.586 RESID 77 (A): CA 55.484 55.484 53.625 1.859 RESID 77 (A): CB 17.982 17.982 19.327 -1.345 RESID 78 (V): N 117.348 117.348 118.356 -1.008 RESID 78 (V): HA 3.116 3.116 3.668 -0.552 RESID 78 (V): CA 67.295 67.295 65.920 1.375 RESID 78 (V): CB 31.696 31.696 31.788 -0.092 RESID 79 (E): N 119.021 119.021 118.992 0.029 RESID 79 (E): HA 3.872 3.872 4.075 -0.203 RESID 79 (E): CA 59.240 59.240 59.001 0.239 RESID 79 (E): CB 29.089 29.089 29.137 -0.048 RESID 80 (A): N 120.115 120.115 120.638 -0.523 RESID 80 (A): HA 3.968 3.968 4.293 -0.325 RESID 80 (A): CA 54.713 54.713 54.268 0.445 RESID 80 (A): CB 17.056 17.056 18.644 -1.588 RESID 81 (L): N 116.561 116.561 116.555 0.006 RESID 81 (L): HA 3.801 3.801 4.287 -0.486 RESID 81 (L): CA 58.295 58.295 56.358 1.937 RESID 81 (L): CB 41.622 41.622 42.181 -0.559 RESID 82 (K): N 121.600 121.600 118.642 2.958 RESID 82 (K): HA 3.964 3.964 4.185 -0.221 RESID 82 (K): CA 59.850 59.850 58.641 1.209 RESID 82 (K): CB 32.862 32.862 32.808 0.054 RESID 83 (E): N 115.395 115.395 117.893 -2.498 RESID 83 (E): HA 4.309 4.309 4.233 0.076 RESID 83 (E): CA 56.126 56.126 57.458 -1.331 RESID 83 (E): CB 28.854 28.854 29.718 -0.864 RESID 84 (A): N 119.693 119.693 121.436 -1.743 RESID 84 (A): HA 4.115 4.115 4.221 -0.106 RESID 84 (A): CA 53.396 53.396 53.421 -0.025 RESID 84 (A): CB 20.526 20.526 18.785 1.741 RESID 85 (G): N 104.439 104.439 105.161 -0.722 RESID 85 (G): CA 43.766 43.766 45.566 -1.800 RESID 86 (S): N 115.110 115.110 114.344 0.766 RESID 86 (S): HA 4.129 4.129 4.627 -0.498 RESID 86 (S): CA 61.282 61.282 59.360 1.922 RESID 86 (S): CB 63.430 63.430 64.076 -0.646 RESID 87 (I): N 120.535 120.535 124.044 -3.509 RESID 87 (I): HA 4.643 4.643 4.852 -0.209 RESID 87 (I): CA 59.954 59.954 59.191 0.763 RESID 87 (I): CB 38.233 38.233 39.389 -1.156 RESID 88 (V): N 127.851 127.851 122.249 5.602 RESID 88 (V): HA 4.258 4.258 4.673 -0.415 RESID 88 (V): CA 61.734 61.734 60.439 1.295 RESID 88 (V): CB 34.214 34.214 34.292 -0.078 RESID 89 (R): N 127.712 127.712 126.145 1.567 RESID 89 (R): HA 4.791 4.791 4.877 -0.086 RESID 89 (R): CA 54.776 54.776 54.436 0.340 RESID 89 (R): CB 30.802 30.802 30.259 0.543 RESID 90 (L): N 127.483 127.483 122.289 5.194 RESID 90 (L): HA 5.131 5.131 4.927 0.204 RESID 90 (L): CA 52.914 52.914 53.977 -1.063 RESID 90 (L): CB 44.107 44.107 43.740 0.367 RESID 91 (Y): N 125.830 125.830 125.093 0.737 RESID 91 (Y): HA 5.349 5.349 5.338 0.011 RESID 91 (Y): CA 56.951 56.951 55.656 1.295 RESID 91 (Y): CB 40.246 40.246 40.852 -0.607 RESID 92 (V): N 121.091 121.091 122.118 -1.027 RESID 92 (V): HA 5.474 5.474 4.967 0.507 RESID 92 (V): CA 58.412 58.412 58.892 -0.480 RESID 92 (V): CB 35.357 35.357 35.225 0.132 RESID 93 (M): N 118.712 118.712 120.219 -1.507 RESID 93 (M): HA 5.103 5.103 4.710 0.393 RESID 93 (M): CA 53.151 53.151 54.736 -1.585 RESID 93 (M): CB 36.981 36.981 34.170 2.811 RESID 94 (R): N 122.359 122.359 122.464 -0.105 RESID 94 (R): HA 4.840 4.840 4.721 0.119 RESID 94 (R): CA 54.005 54.005 54.287 -0.282 RESID 94 (R): CB 34.135 34.135 33.518 0.617 RESID 95 (R): N 120.747 120.747 123.253 -2.506 RESID 95 (R): HA 4.616 4.616 4.226 0.390 RESID 95 (R): CA 55.548 55.548 55.698 -0.150 RESID 95 (R): CB 30.811 30.811 31.181 -0.370 RESID 96 (K): N 125.436 125.436 125.474 -0.038 RESID 96 (K): HA 4.364 4.364 4.445 -0.081 RESID 96 (K): CA 54.511 54.511 55.368 -0.857 RESID 96 (K): CB 32.775 32.775 32.109 0.666 N HA C CA CB H RESID 3 (M): -2.204 -0.171 ----- -0.032 -0.400 ----- RESID 4 (E): -2.169 -0.493 ----- 1.342 -1.593 ----- RESID 5 (M): 1.276 0.267 ----- -0.850 0.161 ----- RESID 6 (E): 1.436 -0.271 ----- -0.962 1.443 ----- RESID 7 (Y): -3.029 0.431 ----- -1.274 1.317 ----- RESID 8 (E): -1.647 -0.427 ----- 1.184 0.671 ----- RESID 9 (E): 0.237 0.088 ----- -0.767 1.044 ----- RESID 10 (I): 2.523 -0.544 ----- 0.691 1.473 ----- RESID 11 (T): 2.133 0.597 ----- -0.037 -0.221 ----- RESID 12 (L): -1.484 -0.096 ----- -0.777 0.919 ----- RESID 13 (E): 0.070 0.084 ----- -0.913 -0.362 ----- RESID 14 (R): -0.906 -0.647 ----- 1.645 1.309 ----- RESID 15 (G): -1.248 ----- ----- -0.435 ----- ----- RESID 16 (N): 0.961 -0.192 ----- 1.608 -0.838 ----- RESID 17 (S): -2.270 0.068 ----- -1.449 -1.154 ----- RESID 18 (G): -1.425 ----- ----- 0.171 ----- ----- RESID 19 (L): ----- 0.303 ----- -0.790 1.362 ----- RESID 20 (G): 0.213 ----- ----- 1.551 ----- ----- RESID 21 (F): 0.947 0.145 ----- 0.707 0.179 ----- RESID 22 (S): -1.033 1.162 ----- -0.976 -1.155 ----- RESID 23 (I): -5.441 1.162 ----- -0.841 3.142 ----- RESID 24 (A): -4.927 0.075 ----- -1.297 3.194 ----- RESID 25 (G): -1.826 ----- ----- -0.392 ----- ----- RESID 26 (G): 0.815 ----- ----- -1.378 ----- ----- RESID 27 (T): 2.175 -0.709 ----- 1.202 -1.603 ----- RESID 28 (D): -3.678 -0.182 ----- -2.522 -2.332 ----- RESID 29 (N): 0.049 -0.187 ----- 1.209 2.343 ----- RESID 30 (P): ----- 0.129 ----- 1.115 -0.901 ----- RESID 31 (H): 4.157 -0.032 ----- -1.550 -1.341 ----- RESID 32 (I): -4.153 -0.249 ----- -1.973 -0.789 ----- RESID 33 (G): 3.958 ----- ----- 2.627 ----- ----- RESID 34 (D): 4.703 0.064 ----- -3.049 0.109 ----- RESID 35 (D): 2.335 -0.094 ----- -1.141 -0.192 ----- RESID 36 (P): ----- -0.051 ----- -0.127 0.377 ----- RESID 37 (S): 3.943 -0.531 ----- 2.872 -1.727 ----- RESID 38 (I): 2.364 0.067 ----- -1.981 -1.700 ----- RESID 39 (F): -4.012 0.366 ----- 1.660 1.022 ----- RESID 40 (I): -3.141 0.409 ----- 0.074 -0.139 ----- RESID 41 (T): 3.549 0.249 ----- 0.443 -1.983 ----- RESID 42 (K): -1.865 -0.352 ----- 1.185 1.649 ----- RESID 43 (I): 1.610 -0.123 ----- 1.772 -1.342 ----- RESID 44 (I): -0.808 -0.248 ----- 0.072 0.215 ----- RESID 45 (P): ----- -0.205 ----- -0.366 -0.497 ----- RESID 46 (G): 4.943 ----- ----- 0.928 ----- ----- RESID 47 (G): -1.751 ----- ----- 0.887 ----- ----- RESID 48 (A): -1.152 -0.265 ----- 1.368 -1.549 ----- RESID 49 (A): -0.926 0.031 ----- 0.096 0.712 ----- RESID 50 (A): 7.518 -0.453 ----- 1.253 0.122 ----- RESID 51 (Q): -0.752 -0.429 ----- 0.575 -0.767 ----- RESID 52 (D): -0.260 -0.322 ----- 1.427 1.888 ----- RESID 53 (G): -4.794 ----- ----- 1.119 ----- ----- RESID 54 (R): 1.803 0.181 ----- 2.420 5.314 ----- RESID 55 (L): -0.562 -0.864 ----- 1.259 -1.107 ----- RESID 56 (R): -2.846 -0.086 ----- -1.845 0.818 ----- RESID 57 (V): -2.010 -0.586 ----- 0.532 -0.937 ----- RESID 58 (N): 9.502 -0.405 ----- 2.789 -0.738 ----- RESID 59 (D): 3.007 -0.112 ----- 0.371 -1.070 ----- RESID 60 (S): 2.495 1.202 ----- -4.612 2.186 ----- RESID 61 (I): -0.104 -0.325 ----- -0.362 1.036 ----- RESID 62 (L): 1.462 -0.390 ----- 0.454 -0.217 ----- RESID 63 (F): -5.868 0.274 ----- -0.862 1.622 ----- RESID 64 (V): 5.617 -0.666 ----- 0.477 -1.037 ----- RESID 65 (N): 4.103 -0.134 ----- 0.293 -2.071 ----- RESID 67 (V): 2.235 -0.539 ----- 2.590 -1.665 ----- RESID 68 (D): 2.233 -0.341 ----- -0.971 1.227 ----- RESID 69 (V): -0.765 0.639 ----- -3.041 -2.417 ----- RESID 70 (R): 3.531 0.174 ----- 1.530 0.284 ----- RESID 71 (E): 2.172 -0.187 ----- -1.319 -0.101 ----- RESID 72 (V): 0.437 0.175 ----- -1.180 0.664 ----- RESID 73 (T): -1.003 -0.191 ----- 0.023 -0.466 ----- RESID 74 (H): -0.857 -0.322 ----- 1.094 -1.465 ----- RESID 75 (S): -3.713 -0.214 ----- 0.559 0.610 ----- RESID 76 (A): 1.674 -0.087 ----- 1.236 0.052 ----- RESID 77 (A): 3.022 -0.586 ----- 1.859 -1.345 ----- RESID 78 (V): -1.008 -0.552 ----- 1.375 -0.092 ----- RESID 79 (E): 0.029 -0.203 ----- 0.239 -0.048 ----- RESID 80 (A): -0.523 -0.325 ----- 0.445 -1.588 ----- RESID 81 (L): 0.006 -0.486 ----- 1.937 -0.559 ----- RESID 82 (K): 2.958 -0.221 ----- 1.209 0.054 ----- RESID 83 (E): -2.498 0.076 ----- -1.331 -0.864 ----- RESID 84 (A): -1.743 -0.106 ----- -0.025 1.741 ----- RESID 85 (G): -0.722 ----- ----- -1.800 ----- ----- RESID 86 (S): 0.766 -0.498 ----- 1.922 -0.646 ----- RESID 87 (I): -3.509 -0.209 ----- 0.763 -1.156 ----- RESID 88 (V): 5.602 -0.415 ----- 1.295 -0.078 ----- RESID 89 (R): 1.567 -0.086 ----- 0.340 0.543 ----- RESID 90 (L): 5.194 0.204 ----- -1.063 0.367 ----- RESID 91 (Y): 0.737 0.011 ----- 1.295 -0.607 ----- RESID 92 (V): -1.027 0.507 ----- -0.480 0.132 ----- RESID 93 (M): -1.507 0.393 ----- -1.585 2.811 ----- RESID 94 (R): -0.105 0.119 ----- -0.282 0.617 ----- RESID 95 (R): -2.506 0.390 ----- -0.150 -0.370 ----- RESID 96 (K): -0.038 -0.081 ----- -0.857 0.666 ----- DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 90 Average Difference: -0.246 +/- 2.885 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 94 Average Difference: 0.072 +/- 0.413 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: 1.400 ppm Count: 94 Average Difference: -0.129 +/- 1.402 ppm DATA CS_STAT_INFO CB RMS: 1.371 ppm Count: 84 Average Difference: -0.026 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 127.376 -3.766 RESID 2 (A): HA 4.289 4.289 4.690 -0.401 RESID 2 (A): CA 52.690 52.690 51.529 1.161 RESID 2 (A): CB 19.373 19.373 20.423 -1.050 RESID 3 (M): N 119.242 119.242 123.371 -4.129 RESID 3 (M): HA 4.422 4.422 4.687 -0.265 RESID 3 (M): CA 55.333 55.333 55.260 0.073 RESID 3 (M): CB 32.744 32.744 32.544 0.200 RESID 4 (E): N 122.309 122.309 126.206 -3.897 RESID 4 (E): HA 4.300 4.300 4.794 -0.494 RESID 4 (E): CA 56.406 56.406 55.182 1.224 RESID 4 (E): CB 30.722 30.722 31.691 -0.969 RESID 5 (M): N 120.131 120.131 117.059 3.072 RESID 5 (M): HA 4.911 4.911 4.908 0.003 RESID 5 (M): CA 53.780 53.780 54.582 -0.802 RESID 5 (M): CB 34.203 34.203 34.532 -0.329 RESID 6 (E): N 121.438 121.438 119.912 1.526 RESID 6 (E): HA 4.505 4.505 4.789 -0.284 RESID 6 (E): CA 54.355 54.355 55.242 -0.887 RESID 6 (E): CB 33.034 33.034 31.633 1.401 RESID 7 (Y): N 121.043 121.043 123.863 -2.820 RESID 7 (Y): HA 5.376 5.376 4.951 0.425 RESID 7 (Y): CA 56.096 56.096 57.287 -1.191 RESID 7 (Y): CB 41.311 41.311 40.306 1.005 RESID 8 (E): N 121.986 121.986 123.193 -1.207 RESID 8 (E): HA 4.386 4.386 4.803 -0.416 RESID 8 (E): CA 56.085 56.085 55.120 0.965 RESID 8 (E): CB 33.910 33.910 33.355 0.555 RESID 9 (E): N 125.727 125.727 124.249 1.478 RESID 9 (E): HA 5.138 5.138 5.113 0.025 RESID 9 (E): CA 54.805 54.805 55.613 -0.808 RESID 9 (E): CB 31.112 31.112 30.197 0.915 RESID 10 (I): N 130.210 130.210 127.584 2.626 RESID 10 (I): HA 3.943 3.943 4.480 -0.537 RESID 10 (I): CA 61.192 61.192 60.379 0.813 RESID 10 (I): CB 42.613 42.613 40.978 1.635 RESID 11 (T): N 124.067 124.067 120.655 3.412 RESID 11 (T): HA 5.212 5.212 4.961 0.251 RESID 11 (T): CA 61.750 61.750 61.022 0.728 RESID 11 (T): CB 69.466 69.466 69.614 -0.148 RESID 12 (L): N 125.136 125.136 125.694 -0.558 RESID 12 (L): HA 4.706 4.706 4.859 -0.153 RESID 12 (L): CA 52.502 52.502 53.270 -0.768 RESID 12 (L): CB 46.328 46.328 45.621 0.707 RESID 13 (E): N 121.986 121.986 121.415 0.571 RESID 13 (E): HA 4.907 4.907 4.910 -0.003 RESID 13 (E): CA 54.265 54.265 55.817 -1.552 RESID 13 (E): CB 30.279 30.279 30.879 -0.600 RESID 14 (R): N 125.922 125.922 126.210 -0.288 RESID 14 (R): HA 3.543 3.543 4.432 -0.889 RESID 14 (R): CA 58.078 58.078 55.755 2.323 RESID 14 (R): CB 31.572 31.572 30.991 0.581 RESID 15 (G): N 113.035 113.035 116.363 -3.328 RESID 15 (G): CA 44.108 44.108 45.840 -1.732 RESID 16 (N): N 120.641 120.641 117.748 2.893 RESID 16 (N): HA 4.402 4.402 4.706 -0.304 RESID 16 (N): CA 55.880 55.880 54.352 1.528 RESID 16 (N): CB 38.063 38.063 39.049 -0.986 RESID 17 (S): N 111.943 111.943 114.611 -2.668 RESID 17 (S): HA 4.598 4.598 4.631 -0.033 RESID 17 (S): CA 56.829 56.829 58.579 -1.750 RESID 17 (S): CB 63.185 63.185 63.911 -0.726 RESID 18 (G): N 108.890 108.890 109.507 -0.617 RESID 18 (G): CA 44.643 44.643 44.863 -0.220 RESID 19 (L): HA 4.188 4.188 4.126 0.062 RESID 19 (L): CA 56.420 56.420 54.646 1.774 RESID 19 (L): CB 42.169 42.169 41.923 0.246 RESID 20 (G): N 106.101 106.101 111.737 -5.636 RESID 20 (G): CA 46.362 46.362 44.664 1.698 RESID 21 (F): N 117.144 117.144 117.250 -0.106 RESID 21 (F): HA 5.146 5.146 4.956 0.190 RESID 21 (F): CA 56.321 56.321 55.908 0.413 RESID 21 (F): CB 40.716 40.716 40.403 0.313 RESID 22 (S): N 113.822 113.822 114.996 -1.174 RESID 22 (S): HA 5.765 5.765 4.768 0.997 RESID 22 (S): CA 56.474 56.474 57.718 -1.244 RESID 22 (S): CB 65.095 65.095 65.666 -0.571 RESID 23 (I): N 114.674 114.674 119.363 -4.689 RESID 23 (I): HA 5.746 5.746 4.691 1.055 RESID 23 (I): CA 58.284 58.284 59.537 -1.253 RESID 23 (I): CB 42.679 42.679 39.109 3.570 RESID 24 (A): N 123.084 123.084 129.198 -6.114 RESID 24 (A): HA 5.041 5.041 4.725 0.316 RESID 24 (A): CA 49.567 49.567 51.268 -1.701 RESID 24 (A): CB 23.764 23.764 20.079 3.685 RESID 25 (G): N 106.991 106.991 108.776 -1.785 RESID 25 (G): CA 44.904 44.904 44.703 0.201 RESID 26 (G): N 108.474 108.474 105.622 2.852 RESID 26 (G): CA 43.533 43.533 45.239 -1.706 RESID 27 (T): N 113.603 113.603 113.820 -0.217 RESID 27 (T): HA 3.844 3.844 4.321 -0.477 RESID 27 (T): CA 64.151 64.151 64.028 0.123 RESID 27 (T): CB 67.979 67.979 69.165 -1.185 RESID 28 (D): N 116.979 116.979 119.122 -2.143 RESID 28 (D): HA 4.521 4.521 4.602 -0.081 RESID 28 (D): CA 51.997 51.997 54.426 -2.429 RESID 28 (D): CB 39.198 39.198 40.460 -1.262 RESID 29 (N): N 119.889 119.889 119.456 0.433 RESID 29 (N): HA 4.877 4.877 5.170 -0.293 RESID 29 (N): CA 52.786 52.786 51.425 1.361 RESID 29 (N): CB 41.288 41.288 39.303 1.985 RESID 30 (P): HA 4.588 4.588 4.477 0.111 RESID 30 (P): CA 64.383 64.383 62.999 1.384 RESID 30 (P): CB 31.725 31.725 32.918 -1.193 RESID 31 (H): N 122.889 122.889 119.012 3.877 RESID 31 (H): HA 4.706 4.706 4.571 0.135 RESID 31 (H): CA 56.079 56.079 58.167 -2.088 RESID 31 (H): CB 30.648 30.648 30.611 0.037 RESID 32 (I): N 115.082 115.082 114.299 0.783 RESID 32 (I): HA 3.996 3.996 4.535 -0.539 RESID 32 (I): CA 59.065 59.065 62.371 -3.306 RESID 32 (I): CB 40.233 40.233 39.563 0.670 RESID 33 (G): N 114.196 114.196 107.426 6.770 RESID 33 (G): CA 47.208 47.208 45.292 1.916 RESID 34 (D): N 124.358 124.358 119.590 4.768 RESID 34 (D): HA 4.587 4.587 4.538 0.049 RESID 34 (D): CA 52.616 52.616 55.058 -2.442 RESID 34 (D): CB 40.651 40.651 40.462 0.189 RESID 35 (D): N 123.575 123.575 120.630 2.945 RESID 35 (D): HA 4.777 4.777 4.855 -0.078 RESID 35 (D): CA 51.535 51.535 51.416 0.119 RESID 35 (D): CB 41.908 41.908 42.063 -0.155 RESID 36 (P): HA 4.494 4.494 4.742 -0.248 RESID 36 (P): CA 63.320 63.320 63.405 -0.085 RESID 36 (P): CB 32.945 32.945 32.498 0.447 RESID 37 (S): N 117.452 117.452 114.067 3.385 RESID 37 (S): HA 4.077 4.077 4.488 -0.411 RESID 37 (S): CA 60.109 60.109 58.038 2.071 RESID 37 (S): CB 63.043 63.043 64.263 -1.220 RESID 38 (I): N 123.464 123.464 123.050 0.414 RESID 38 (I): HA 4.678 4.678 4.511 0.167 RESID 38 (I): CA 57.491 57.491 59.071 -1.580 RESID 38 (I): CB 34.905 34.905 36.497 -1.592 RESID 39 (F): N 124.567 124.567 124.296 0.271 RESID 39 (F): HA 5.342 5.342 4.901 0.441 RESID 39 (F): CA 56.573 56.573 55.372 1.201 RESID 39 (F): CB 44.095 44.095 42.710 1.385 RESID 40 (I): N 119.768 119.768 120.218 -0.450 RESID 40 (I): HA 4.601 4.601 4.438 0.164 RESID 40 (I): CA 60.296 60.296 60.486 -0.190 RESID 40 (I): CB 37.033 37.033 37.339 -0.306 RESID 41 (T): N 118.591 118.591 115.797 2.794 RESID 41 (T): HA 4.530 4.530 4.496 0.034 RESID 41 (T): CA 62.101 62.101 61.934 0.167 RESID 41 (T): CB 68.728 68.728 71.165 -2.437 RESID 42 (K): N 121.511 121.511 123.356 -1.845 RESID 42 (K): HA 4.273 4.273 4.678 -0.405 RESID 42 (K): CA 56.565 56.565 55.340 1.225 RESID 42 (K): CB 36.076 36.076 34.663 1.413 RESID 43 (I): N 126.187 126.187 124.138 2.049 RESID 43 (I): HA 4.290 4.290 4.453 -0.163 RESID 43 (I): CA 59.922 59.922 58.181 1.741 RESID 43 (I): CB 38.183 38.183 39.704 -1.521 RESID 44 (I): N 128.532 128.532 129.159 -0.627 RESID 44 (I): HA 4.154 4.154 4.389 -0.235 RESID 44 (I): CA 59.019 59.019 59.109 -0.090 RESID 44 (I): CB 38.216 38.216 38.000 0.216 RESID 45 (P): HA 4.181 4.181 4.395 -0.214 RESID 45 (P): CA 64.113 64.113 64.413 -0.300 RESID 45 (P): CB 31.385 31.385 31.917 -0.532 RESID 46 (G): N 111.733 111.733 106.967 4.766 RESID 46 (G): CA 45.363 45.363 44.477 0.886 RESID 47 (G): N 106.686 106.686 107.782 -1.096 RESID 47 (G): CA 44.651 44.651 43.709 0.942 RESID 48 (A): N 120.883 120.883 121.983 -1.100 RESID 48 (A): HA 4.028 4.028 4.300 -0.272 RESID 48 (A): CA 55.583 55.583 54.321 1.262 RESID 48 (A): CB 17.954 17.954 19.236 -1.282 RESID 49 (A): N 119.457 119.457 120.716 -1.259 RESID 49 (A): HA 4.178 4.178 4.246 -0.068 RESID 49 (A): CA 54.808 54.808 54.626 0.182 RESID 49 (A): CB 18.874 18.874 18.216 0.658 RESID 50 (A): N 127.017 127.017 119.759 7.258 RESID 50 (A): HA 3.913 3.913 4.419 -0.506 RESID 50 (A): CA 54.904 54.904 53.692 1.212 RESID 50 (A): CB 18.788 18.788 18.787 0.001 RESID 51 (Q): N 117.131 117.131 118.055 -0.924 RESID 51 (Q): HA 3.901 3.901 4.287 -0.386 RESID 51 (Q): CA 58.538 58.538 57.932 0.606 RESID 51 (Q): CB 28.698 28.698 29.436 -0.738 RESID 52 (D): N 118.091 118.091 118.815 -0.724 RESID 52 (D): HA 4.361 4.361 4.685 -0.324 RESID 52 (D): CA 56.900 56.900 55.486 1.414 RESID 52 (D): CB 43.711 43.711 41.350 2.361 RESID 53 (G): N 102.763 102.763 107.454 -4.691 RESID 53 (G): CA 46.365 46.365 45.334 1.031 RESID 54 (R): N 119.861 119.861 118.142 1.719 RESID 54 (R): HA 4.173 4.173 3.993 0.180 RESID 54 (R): CA 58.375 58.375 55.999 2.376 RESID 54 (R): CB 33.306 33.306 28.013 5.293 RESID 55 (L): N 120.459 120.459 121.161 -0.702 RESID 55 (L): HA 3.768 3.768 4.644 -0.876 RESID 55 (L): CA 55.238 55.238 53.942 1.296 RESID 55 (L): CB 43.340 43.340 44.144 -0.804 RESID 56 (R): N 122.213 122.213 125.109 -2.896 RESID 56 (R): HA 4.440 4.440 4.577 -0.137 RESID 56 (R): CA 53.209 53.209 54.930 -1.721 RESID 56 (R): CB 32.830 32.830 32.061 0.769 RESID 57 (V): N 120.461 120.461 122.015 -1.554 RESID 57 (V): HA 3.152 3.152 3.722 -0.570 RESID 57 (V): CA 65.524 65.524 65.378 0.146 RESID 57 (V): CB 31.161 31.161 32.221 -1.060 RESID 58 (N): N 120.800 120.800 114.491 6.309 RESID 58 (N): HA 4.290 4.290 4.644 -0.354 RESID 58 (N): CA 56.348 56.348 53.781 2.567 RESID 58 (N): CB 36.993 36.993 37.882 -0.889 RESID 59 (D): N 122.628 122.628 118.926 3.702 RESID 59 (D): HA 4.553 4.553 4.667 -0.114 RESID 59 (D): CA 56.411 56.411 56.072 0.339 RESID 59 (D): CB 40.700 40.700 42.094 -1.394 RESID 60 (S): N 115.152 115.152 112.059 3.093 RESID 60 (S): HA 5.391 5.391 4.204 1.187 RESID 60 (S): CA 55.105 55.105 59.550 -4.445 RESID 60 (S): CB 65.259 65.259 63.288 1.971 RESID 61 (I): N 123.216 123.216 122.249 0.967 RESID 61 (I): HA 3.908 3.908 4.238 -0.330 RESID 61 (I): CA 61.464 61.464 61.548 -0.084 RESID 61 (I): CB 39.078 39.078 37.893 1.185 RESID 62 (L): N 126.711 126.711 123.855 2.856 RESID 62 (L): HA 4.200 4.200 4.588 -0.388 RESID 62 (L): CA 56.647 56.647 56.163 0.484 RESID 62 (L): CB 43.130 43.130 43.270 -0.140 RESID 63 (F): N 111.486 111.486 117.510 -6.024 RESID 63 (F): HA 5.443 5.443 5.138 0.305 RESID 63 (F): CA 56.125 56.125 56.877 -0.752 RESID 63 (F): CB 44.235 44.235 42.277 1.958 RESID 64 (V): N 120.758 120.758 121.529 -0.771 RESID 64 (V): HA 4.309 4.309 4.634 -0.325 RESID 64 (V): CA 60.564 60.564 61.025 -0.461 RESID 64 (V): CB 33.036 33.036 32.520 0.516 RESID 65 (N): N 126.150 126.150 123.784 2.366 RESID 65 (N): HA 4.225 4.225 4.320 -0.095 RESID 65 (N): CA 56.045 56.045 55.609 0.436 RESID 65 (N): CB 36.248 36.248 38.042 -1.794 RESID 67 (V): N 124.346 124.346 117.188 7.158 RESID 67 (V): HA 3.817 3.817 4.562 -0.745 RESID 67 (V): CA 63.442 63.442 61.240 2.202 RESID 67 (V): CB 32.045 32.045 33.329 -1.284 RESID 68 (D): N 127.980 127.980 124.083 3.897 RESID 68 (D): HA 3.971 3.971 4.381 -0.410 RESID 68 (D): CA 53.085 53.085 54.540 -1.455 RESID 68 (D): CB 41.169 41.169 41.419 -0.251 RESID 69 (V): N 120.432 120.432 126.399 -5.967 RESID 69 (V): HA 4.637 4.637 3.896 0.741 RESID 69 (V): CA 58.985 58.985 62.175 -3.190 RESID 69 (V): CB 29.893 29.893 32.845 -2.952 RESID 70 (R): N 122.630 122.630 119.588 3.042 RESID 70 (R): HA 4.132 4.132 3.855 0.277 RESID 70 (R): CA 59.768 59.768 58.394 1.374 RESID 70 (R): CB 30.571 30.571 29.894 0.677 RESID 71 (E): N 120.164 120.164 118.852 1.312 RESID 71 (E): HA 4.293 4.293 4.501 -0.208 RESID 71 (E): CA 54.654 54.654 55.582 -0.928 RESID 71 (E): CB 30.330 30.330 30.714 -0.384 RESID 72 (V): N 118.241 118.241 118.161 0.080 RESID 72 (V): HA 4.804 4.804 4.478 0.326 RESID 72 (V): CA 58.348 58.348 59.197 -0.849 RESID 72 (V): CB 35.987 35.987 35.103 0.884 RESID 73 (T): N 109.907 109.907 110.975 -1.068 RESID 73 (T): HA 4.311 4.311 4.542 -0.231 RESID 73 (T): CA 61.446 61.446 61.077 0.369 RESID 73 (T): CB 70.324 70.324 70.589 -0.265 RESID 74 (H): N 122.235 122.235 120.405 1.830 RESID 74 (H): HA 3.882 3.882 4.101 -0.219 RESID 74 (H): CA 61.669 61.669 60.023 1.646 RESID 74 (H): CB 28.523 28.523 28.717 -0.194 RESID 75 (S): N 111.076 111.076 115.963 -4.887 RESID 75 (S): HA 3.962 3.962 4.079 -0.117 RESID 75 (S): CA 61.889 61.889 60.758 1.131 RESID 75 (S): CB 62.708 62.708 62.222 0.486 RESID 76 (A): N 125.241 125.241 120.499 4.742 RESID 76 (A): HA 4.064 4.064 4.178 -0.114 RESID 76 (A): CA 54.996 54.996 53.818 1.178 RESID 76 (A): CB 18.362 18.362 18.338 0.024 RESID 77 (A): N 123.063 123.063 120.349 2.714 RESID 77 (A): HA 3.800 3.800 4.409 -0.609 RESID 77 (A): CA 55.484 55.484 53.807 1.677 RESID 77 (A): CB 17.982 17.982 19.372 -1.390 RESID 78 (V): N 117.348 117.348 118.500 -1.152 RESID 78 (V): HA 3.116 3.116 3.714 -0.598 RESID 78 (V): CA 67.295 67.295 65.898 1.397 RESID 78 (V): CB 31.696 31.696 31.212 0.484 RESID 79 (E): N 119.021 119.021 119.517 -0.496 RESID 79 (E): HA 3.872 3.872 4.018 -0.146 RESID 79 (E): CA 59.240 59.240 59.284 -0.044 RESID 79 (E): CB 29.089 29.089 29.239 -0.150 RESID 80 (A): N 120.115 120.115 120.498 -0.383 RESID 80 (A): HA 3.968 3.968 4.258 -0.290 RESID 80 (A): CA 54.713 54.713 54.155 0.558 RESID 80 (A): CB 17.056 17.056 18.670 -1.614 RESID 81 (L): N 116.561 116.561 116.238 0.323 RESID 81 (L): HA 3.801 3.801 4.276 -0.475 RESID 81 (L): CA 58.295 58.295 56.692 1.603 RESID 81 (L): CB 41.622 41.622 42.483 -0.861 RESID 82 (K): N 121.600 121.600 117.317 4.283 RESID 82 (K): HA 3.964 3.964 4.272 -0.308 RESID 82 (K): CA 59.850 59.850 58.431 1.419 RESID 82 (K): CB 32.862 32.862 32.953 -0.091 RESID 83 (E): N 115.395 115.395 118.800 -3.405 RESID 83 (E): HA 4.309 4.309 4.317 -0.008 RESID 83 (E): CA 56.126 56.126 57.001 -0.875 RESID 83 (E): CB 28.854 28.854 29.666 -0.812 RESID 84 (A): N 119.693 119.693 120.984 -1.291 RESID 84 (A): HA 4.115 4.115 4.204 -0.089 RESID 84 (A): CA 53.396 53.396 53.375 0.021 RESID 84 (A): CB 20.526 20.526 18.665 1.861 RESID 85 (G): N 104.439 104.439 106.020 -1.581 RESID 85 (G): CA 43.766 43.766 45.332 -1.566 RESID 86 (S): N 115.110 115.110 111.959 3.151 RESID 86 (S): HA 4.129 4.129 4.477 -0.348 RESID 86 (S): CA 61.282 61.282 58.414 2.868 RESID 86 (S): CB 63.430 63.430 63.990 -0.560 RESID 87 (I): N 120.535 120.535 124.485 -3.950 RESID 87 (I): HA 4.643 4.643 4.830 -0.187 RESID 87 (I): CA 59.954 59.954 59.512 0.442 RESID 87 (I): CB 38.233 38.233 38.282 -0.049 RESID 88 (V): N 127.851 127.851 127.953 -0.102 RESID 88 (V): HA 4.258 4.258 4.380 -0.122 RESID 88 (V): CA 61.734 61.734 60.972 0.762 RESID 88 (V): CB 34.214 34.214 34.709 -0.495 RESID 89 (R): N 127.712 127.712 125.725 1.987 RESID 89 (R): HA 4.791 4.791 5.142 -0.351 RESID 89 (R): CA 54.776 54.776 53.999 0.777 RESID 89 (R): CB 30.802 30.802 31.824 -1.022 RESID 90 (L): N 127.483 127.483 120.576 6.907 RESID 90 (L): HA 5.131 5.131 5.069 0.062 RESID 90 (L): CA 52.914 52.914 53.908 -0.994 RESID 90 (L): CB 44.107 44.107 44.971 -0.864 RESID 91 (Y): N 125.830 125.830 125.017 0.813 RESID 91 (Y): HA 5.349 5.349 5.498 -0.149 RESID 91 (Y): CA 56.951 56.951 55.717 1.234 RESID 91 (Y): CB 40.246 40.246 40.802 -0.556 RESID 92 (V): N 121.091 121.091 122.407 -1.316 RESID 92 (V): HA 5.474 5.474 5.001 0.473 RESID 92 (V): CA 58.412 58.412 58.788 -0.376 RESID 92 (V): CB 35.357 35.357 35.216 0.141 RESID 93 (M): N 118.712 118.712 119.194 -0.482 RESID 93 (M): HA 5.103 5.103 4.728 0.375 RESID 93 (M): CA 53.151 53.151 54.752 -1.601 RESID 93 (M): CB 36.981 36.981 34.785 2.196 RESID 94 (R): N 122.359 122.359 121.491 0.868 RESID 94 (R): HA 4.840 4.840 4.704 0.136 RESID 94 (R): CA 54.005 54.005 54.605 -0.600 RESID 94 (R): CB 34.135 34.135 34.533 -0.398 RESID 95 (R): N 120.747 120.747 123.699 -2.952 RESID 95 (R): HA 4.616 4.616 4.455 0.161 RESID 95 (R): CA 55.548 55.548 55.100 0.448 RESID 95 (R): CB 30.811 30.811 30.946 -0.135 RESID 96 (K): N 125.436 125.436 127.128 -1.692 RESID 96 (K): HA 4.364 4.364 4.553 -0.189 RESID 96 (K): CA 54.511 54.511 54.695 -0.184 RESID 96 (K): CB 32.775 32.775 32.238 0.537 N HA C CA CB H RESID 3 (M): -4.129 -0.265 ----- 0.073 0.200 ----- RESID 4 (E): -3.897 -0.494 ----- 1.224 -0.969 ----- RESID 5 (M): 3.072 0.003 ----- -0.802 -0.329 ----- RESID 6 (E): 1.526 -0.284 ----- -0.887 1.401 ----- RESID 7 (Y): -2.820 0.425 ----- -1.191 1.005 ----- RESID 8 (E): -1.207 -0.416 ----- 0.965 0.555 ----- RESID 9 (E): 1.478 0.025 ----- -0.808 0.915 ----- RESID 10 (I): 2.626 -0.537 ----- 0.813 1.635 ----- RESID 11 (T): 3.412 0.251 ----- 0.728 -0.148 ----- RESID 12 (L): -0.558 -0.153 ----- -0.768 0.707 ----- RESID 13 (E): 0.571 -0.003 ----- -1.552 -0.600 ----- RESID 14 (R): -0.288 -0.889 ----- 2.323 0.581 ----- RESID 15 (G): -3.328 ----- ----- -1.732 ----- ----- RESID 16 (N): 2.893 -0.304 ----- 1.528 -0.986 ----- RESID 17 (S): -2.668 -0.033 ----- -1.750 -0.726 ----- RESID 18 (G): -0.617 ----- ----- -0.220 ----- ----- RESID 19 (L): ----- 0.062 ----- 1.774 0.246 ----- RESID 20 (G): -5.636 ----- ----- 1.698 ----- ----- RESID 21 (F): -0.106 0.190 ----- 0.413 0.313 ----- RESID 22 (S): -1.174 0.997 ----- -1.244 -0.571 ----- RESID 23 (I): -4.689 1.055 ----- -1.253 3.570 ----- RESID 24 (A): -6.114 0.316 ----- -1.701 3.685 ----- RESID 25 (G): -1.785 ----- ----- 0.201 ----- ----- RESID 26 (G): 2.852 ----- ----- -1.706 ----- ----- RESID 27 (T): -0.217 -0.477 ----- 0.123 -1.185 ----- RESID 28 (D): -2.143 -0.081 ----- -2.429 -1.262 ----- RESID 29 (N): 0.433 -0.293 ----- 1.361 1.985 ----- RESID 30 (P): ----- 0.111 ----- 1.384 -1.193 ----- RESID 31 (H): 3.877 0.135 ----- -2.088 0.037 ----- RESID 32 (I): 0.783 -0.539 ----- -3.306 0.670 ----- RESID 33 (G): 6.770 ----- ----- 1.916 ----- ----- RESID 34 (D): 4.768 0.049 ----- -2.442 0.189 ----- RESID 35 (D): 2.945 -0.078 ----- 0.119 -0.155 ----- RESID 36 (P): ----- -0.248 ----- -0.085 0.447 ----- RESID 37 (S): 3.385 -0.411 ----- 2.071 -1.220 ----- RESID 38 (I): 0.414 0.167 ----- -1.580 -1.592 ----- RESID 39 (F): 0.271 0.441 ----- 1.201 1.385 ----- RESID 40 (I): -0.450 0.164 ----- -0.190 -0.306 ----- RESID 41 (T): 2.794 0.034 ----- 0.167 -2.437 ----- RESID 42 (K): -1.845 -0.405 ----- 1.225 1.413 ----- RESID 43 (I): 2.049 -0.163 ----- 1.741 -1.521 ----- RESID 44 (I): -0.627 -0.235 ----- -0.090 0.216 ----- RESID 45 (P): ----- -0.214 ----- -0.300 -0.532 ----- RESID 46 (G): 4.766 ----- ----- 0.886 ----- ----- RESID 47 (G): -1.096 ----- ----- 0.942 ----- ----- RESID 48 (A): -1.100 -0.272 ----- 1.262 -1.282 ----- RESID 49 (A): -1.259 -0.068 ----- 0.182 0.658 ----- RESID 50 (A): 7.258 -0.506 ----- 1.212 0.001 ----- RESID 51 (Q): -0.924 -0.386 ----- 0.606 -0.738 ----- RESID 52 (D): -0.724 -0.324 ----- 1.414 2.361 ----- RESID 53 (G): -4.691 ----- ----- 1.031 ----- ----- RESID 54 (R): 1.719 0.180 ----- 2.376 5.293 ----- RESID 55 (L): -0.702 -0.876 ----- 1.296 -0.804 ----- RESID 56 (R): -2.896 -0.137 ----- -1.721 0.769 ----- RESID 57 (V): -1.554 -0.570 ----- 0.146 -1.060 ----- RESID 58 (N): 6.309 -0.354 ----- 2.567 -0.889 ----- RESID 59 (D): 3.702 -0.114 ----- 0.339 -1.394 ----- RESID 60 (S): 3.093 1.187 ----- -4.445 1.971 ----- RESID 61 (I): 0.967 -0.330 ----- -0.084 1.185 ----- RESID 62 (L): 2.856 -0.388 ----- 0.484 -0.140 ----- RESID 63 (F): -6.024 0.305 ----- -0.752 1.958 ----- RESID 64 (V): -0.771 -0.325 ----- -0.461 0.516 ----- RESID 65 (N): 2.366 -0.095 ----- 0.436 -1.794 ----- RESID 67 (V): 7.158 -0.745 ----- 2.202 -1.284 ----- RESID 68 (D): 3.897 -0.410 ----- -1.455 -0.251 ----- RESID 69 (V): -5.967 0.741 ----- -3.190 -2.952 ----- RESID 70 (R): 3.042 0.277 ----- 1.374 0.677 ----- RESID 71 (E): 1.312 -0.208 ----- -0.928 -0.384 ----- RESID 72 (V): 0.080 0.326 ----- -0.849 0.884 ----- RESID 73 (T): -1.068 -0.231 ----- 0.369 -0.265 ----- RESID 74 (H): 1.830 -0.219 ----- 1.646 -0.194 ----- RESID 75 (S): -4.887 -0.117 ----- 1.131 0.486 ----- RESID 76 (A): 4.742 -0.114 ----- 1.178 0.024 ----- RESID 77 (A): 2.714 -0.609 ----- 1.677 -1.390 ----- RESID 78 (V): -1.152 -0.598 ----- 1.397 0.484 ----- RESID 79 (E): -0.496 -0.146 ----- -0.044 -0.150 ----- RESID 80 (A): -0.383 -0.290 ----- 0.558 -1.614 ----- RESID 81 (L): 0.323 -0.475 ----- 1.603 -0.861 ----- RESID 82 (K): 4.283 -0.308 ----- 1.419 -0.091 ----- RESID 83 (E): -3.405 -0.008 ----- -0.875 -0.812 ----- RESID 84 (A): -1.291 -0.089 ----- 0.021 1.861 ----- RESID 85 (G): -1.581 ----- ----- -1.566 ----- ----- RESID 86 (S): 3.151 -0.348 ----- 2.868 -0.560 ----- RESID 87 (I): -3.950 -0.187 ----- 0.442 -0.049 ----- RESID 88 (V): -0.102 -0.122 ----- 0.762 -0.495 ----- RESID 89 (R): 1.987 -0.351 ----- 0.777 -1.022 ----- RESID 90 (L): 6.907 0.062 ----- -0.994 -0.864 ----- RESID 91 (Y): 0.813 -0.149 ----- 1.234 -0.556 ----- RESID 92 (V): -1.316 0.473 ----- -0.376 0.141 ----- RESID 93 (M): -0.482 0.375 ----- -1.601 2.196 ----- RESID 94 (R): 0.868 0.136 ----- -0.600 -0.398 ----- RESID 95 (R): -2.952 0.161 ----- 0.448 -0.135 ----- RESID 96 (K): -1.692 -0.189 ----- -0.184 0.537 ----- DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 90 Average Difference: -0.250 +/- 3.128 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 94 Average Difference: 0.103 +/- 0.393 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: 1.417 ppm Count: 94 Average Difference: -0.130 +/- 1.418 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 84 Average Difference: -0.047 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 125.039 -1.429 RESID 2 (A): HA 4.289 4.289 4.811 -0.522 RESID 2 (A): CA 52.690 52.690 51.983 0.707 RESID 2 (A): CB 19.373 19.373 19.829 -0.456 RESID 3 (M): N 119.242 119.242 119.616 -0.374 RESID 3 (M): HA 4.422 4.422 4.816 -0.394 RESID 3 (M): CA 55.333 55.333 55.313 0.020 RESID 3 (M): CB 32.744 32.744 32.567 0.177 RESID 4 (E): N 122.309 122.309 121.972 0.337 RESID 4 (E): HA 4.300 4.300 4.609 -0.309 RESID 4 (E): CA 56.406 56.406 55.590 0.816 RESID 4 (E): CB 30.722 30.722 31.204 -0.482 RESID 5 (M): N 120.131 120.131 117.874 2.257 RESID 5 (M): HA 4.911 4.911 4.611 0.300 RESID 5 (M): CA 53.780 53.780 54.839 -1.059 RESID 5 (M): CB 34.203 34.203 34.095 0.108 RESID 6 (E): N 121.438 121.438 120.110 1.328 RESID 6 (E): HA 4.505 4.505 4.764 -0.259 RESID 6 (E): CA 54.355 54.355 55.190 -0.835 RESID 6 (E): CB 33.034 33.034 31.316 1.718 RESID 7 (Y): N 121.043 121.043 123.613 -2.570 RESID 7 (Y): HA 5.376 5.376 5.010 0.366 RESID 7 (Y): CA 56.096 56.096 57.315 -1.219 RESID 7 (Y): CB 41.311 41.311 40.245 1.066 RESID 8 (E): N 121.986 121.986 123.104 -1.118 RESID 8 (E): HA 4.386 4.386 4.789 -0.403 RESID 8 (E): CA 56.085 56.085 54.635 1.450 RESID 8 (E): CB 33.910 33.910 33.388 0.522 RESID 9 (E): N 125.727 125.727 124.599 1.128 RESID 9 (E): HA 5.138 5.138 4.984 0.154 RESID 9 (E): CA 54.805 54.805 55.515 -0.710 RESID 9 (E): CB 31.112 31.112 30.154 0.958 RESID 10 (I): N 130.210 130.210 127.292 2.918 RESID 10 (I): HA 3.943 3.943 4.454 -0.511 RESID 10 (I): CA 61.192 61.192 60.430 0.762 RESID 10 (I): CB 42.613 42.613 41.062 1.551 RESID 11 (T): N 124.067 124.067 121.377 2.690 RESID 11 (T): HA 5.212 5.212 4.655 0.557 RESID 11 (T): CA 61.750 61.750 61.591 0.159 RESID 11 (T): CB 69.466 69.466 69.832 -0.366 RESID 12 (L): N 125.136 125.136 125.307 -0.171 RESID 12 (L): HA 4.706 4.706 4.833 -0.127 RESID 12 (L): CA 52.502 52.502 53.118 -0.616 RESID 12 (L): CB 46.328 46.328 45.647 0.681 RESID 13 (E): N 121.986 121.986 121.349 0.637 RESID 13 (E): HA 4.907 4.907 4.927 -0.020 RESID 13 (E): CA 54.265 54.265 55.292 -1.027 RESID 13 (E): CB 30.279 30.279 31.152 -0.873 RESID 14 (R): N 125.922 125.922 126.323 -0.401 RESID 14 (R): HA 3.543 3.543 4.316 -0.773 RESID 14 (R): CA 58.078 58.078 56.361 1.717 RESID 14 (R): CB 31.572 31.572 31.104 0.468 RESID 15 (G): N 113.035 113.035 116.778 -3.743 RESID 15 (G): CA 44.108 44.108 46.274 -2.166 RESID 16 (N): N 120.641 120.641 118.347 2.294 RESID 16 (N): HA 4.402 4.402 4.603 -0.201 RESID 16 (N): CA 55.880 55.880 54.278 1.602 RESID 16 (N): CB 38.063 38.063 38.374 -0.312 RESID 17 (S): N 111.943 111.943 114.972 -3.029 RESID 17 (S): HA 4.598 4.598 4.590 0.008 RESID 17 (S): CA 56.829 56.829 58.262 -1.433 RESID 17 (S): CB 63.185 63.185 63.782 -0.597 RESID 18 (G): N 108.890 108.890 109.510 -0.620 RESID 18 (G): CA 44.643 44.643 44.703 -0.060 RESID 19 (L): HA 4.188 4.188 3.871 0.317 RESID 19 (L): CA 56.420 56.420 56.264 0.156 RESID 19 (L): CB 42.169 42.169 41.107 1.062 RESID 20 (G): N 106.101 106.101 105.883 0.218 RESID 20 (G): CA 46.362 46.362 45.115 1.247 RESID 21 (F): N 117.144 117.144 115.442 1.702 RESID 21 (F): HA 5.146 5.146 5.033 0.113 RESID 21 (F): CA 56.321 56.321 55.586 0.735 RESID 21 (F): CB 40.716 40.716 41.146 -0.430 RESID 22 (S): N 113.822 113.822 115.597 -1.775 RESID 22 (S): HA 5.765 5.765 4.750 1.015 RESID 22 (S): CA 56.474 56.474 57.525 -1.051 RESID 22 (S): CB 65.095 65.095 66.150 -1.054 RESID 23 (I): N 114.674 114.674 120.406 -5.732 RESID 23 (I): HA 5.746 5.746 4.589 1.157 RESID 23 (I): CA 58.284 58.284 58.752 -0.468 RESID 23 (I): CB 42.679 42.679 39.684 2.995 RESID 24 (A): N 123.084 123.084 128.089 -5.005 RESID 24 (A): HA 5.041 5.041 4.846 0.195 RESID 24 (A): CA 49.567 49.567 50.894 -1.327 RESID 24 (A): CB 23.764 23.764 20.632 3.132 RESID 25 (G): N 106.991 106.991 109.177 -2.186 RESID 25 (G): CA 44.904 44.904 45.030 -0.126 RESID 26 (G): N 108.474 108.474 108.810 -0.336 RESID 26 (G): CA 43.533 43.533 45.290 -1.757 RESID 27 (T): N 113.603 113.603 112.875 0.728 RESID 27 (T): HA 3.844 3.844 4.414 -0.570 RESID 27 (T): CA 64.151 64.151 63.294 0.857 RESID 27 (T): CB 67.979 67.979 69.591 -1.612 RESID 28 (D): N 116.979 116.979 119.766 -2.787 RESID 28 (D): HA 4.521 4.521 4.691 -0.170 RESID 28 (D): CA 51.997 51.997 54.600 -2.603 RESID 28 (D): CB 39.198 39.198 41.261 -2.063 RESID 29 (N): N 119.889 119.889 120.004 -0.115 RESID 29 (N): HA 4.877 4.877 5.082 -0.205 RESID 29 (N): CA 52.786 52.786 51.655 1.131 RESID 29 (N): CB 41.288 41.288 38.983 2.305 RESID 30 (P): HA 4.588 4.588 4.587 0.001 RESID 30 (P): CA 64.383 64.383 62.532 1.851 RESID 30 (P): CB 31.725 31.725 33.042 -1.317 RESID 31 (H): N 122.889 122.889 118.407 4.482 RESID 31 (H): HA 4.706 4.706 4.744 -0.038 RESID 31 (H): CA 56.079 56.079 57.256 -1.177 RESID 31 (H): CB 30.648 30.648 30.610 0.038 RESID 32 (I): N 115.082 115.082 118.780 -3.698 RESID 32 (I): HA 3.996 3.996 4.170 -0.174 RESID 32 (I): CA 59.065 59.065 61.084 -2.019 RESID 32 (I): CB 40.233 40.233 38.218 2.015 RESID 33 (G): N 114.196 114.196 109.451 4.745 RESID 33 (G): CA 47.208 47.208 44.898 2.311 RESID 34 (D): N 124.358 124.358 120.637 3.721 RESID 34 (D): HA 4.587 4.587 4.814 -0.227 RESID 34 (D): CA 52.616 52.616 53.824 -1.208 RESID 34 (D): CB 40.651 40.651 43.353 -2.702 RESID 35 (D): N 123.575 123.575 122.122 1.453 RESID 35 (D): HA 4.777 4.777 4.922 -0.145 RESID 35 (D): CA 51.535 51.535 51.270 0.265 RESID 35 (D): CB 41.908 41.908 42.320 -0.412 RESID 36 (P): HA 4.494 4.494 4.619 -0.125 RESID 36 (P): CA 63.320 63.320 63.203 0.117 RESID 36 (P): CB 32.945 32.945 32.653 0.292 RESID 37 (S): N 117.452 117.452 114.303 3.149 RESID 37 (S): HA 4.077 4.077 4.563 -0.486 RESID 37 (S): CA 60.109 60.109 57.633 2.476 RESID 37 (S): CB 63.043 63.043 64.645 -1.603 RESID 38 (I): N 123.464 123.464 122.378 1.086 RESID 38 (I): HA 4.678 4.678 4.644 0.034 RESID 38 (I): CA 57.491 57.491 58.930 -1.439 RESID 38 (I): CB 34.905 34.905 36.074 -1.169 RESID 39 (F): N 124.567 124.567 128.530 -3.963 RESID 39 (F): HA 5.342 5.342 4.939 0.403 RESID 39 (F): CA 56.573 56.573 55.000 1.573 RESID 39 (F): CB 44.095 44.095 43.227 0.868 RESID 40 (I): N 119.768 119.768 124.542 -4.774 RESID 40 (I): HA 4.601 4.601 4.230 0.371 RESID 40 (I): CA 60.296 60.296 60.230 0.066 RESID 40 (I): CB 37.033 37.033 37.241 -0.208 RESID 41 (T): N 118.591 118.591 115.601 2.990 RESID 41 (T): HA 4.530 4.530 4.270 0.260 RESID 41 (T): CA 62.101 62.101 61.784 0.317 RESID 41 (T): CB 68.728 68.728 70.966 -2.238 RESID 42 (K): N 121.511 121.511 123.413 -1.902 RESID 42 (K): HA 4.273 4.273 4.635 -0.362 RESID 42 (K): CA 56.565 56.565 55.326 1.239 RESID 42 (K): CB 36.076 36.076 34.548 1.528 RESID 43 (I): N 126.187 126.187 124.481 1.706 RESID 43 (I): HA 4.290 4.290 4.418 -0.128 RESID 43 (I): CA 59.922 59.922 58.193 1.729 RESID 43 (I): CB 38.183 38.183 39.446 -1.263 RESID 44 (I): N 128.532 128.532 129.488 -0.956 RESID 44 (I): HA 4.154 4.154 4.402 -0.248 RESID 44 (I): CA 59.019 59.019 58.944 0.075 RESID 44 (I): CB 38.216 38.216 37.904 0.312 RESID 45 (P): HA 4.181 4.181 4.375 -0.194 RESID 45 (P): CA 64.113 64.113 64.477 -0.364 RESID 45 (P): CB 31.385 31.385 31.891 -0.506 RESID 46 (G): N 111.733 111.733 106.754 4.979 RESID 46 (G): CA 45.363 45.363 44.800 0.563 RESID 47 (G): N 106.686 106.686 108.738 -2.052 RESID 47 (G): CA 44.651 44.651 43.964 0.687 RESID 48 (A): N 120.883 120.883 121.977 -1.094 RESID 48 (A): HA 4.028 4.028 4.324 -0.296 RESID 48 (A): CA 55.583 55.583 54.323 1.260 RESID 48 (A): CB 17.954 17.954 19.487 -1.533 RESID 49 (A): N 119.457 119.457 120.155 -0.698 RESID 49 (A): HA 4.178 4.178 4.165 0.013 RESID 49 (A): CA 54.808 54.808 54.721 0.087 RESID 49 (A): CB 18.874 18.874 18.265 0.609 RESID 50 (A): N 127.017 127.017 119.628 7.389 RESID 50 (A): HA 3.913 3.913 4.384 -0.471 RESID 50 (A): CA 54.904 54.904 53.697 1.207 RESID 50 (A): CB 18.788 18.788 18.772 0.016 RESID 51 (Q): N 117.131 117.131 118.081 -0.950 RESID 51 (Q): HA 3.901 3.901 4.301 -0.400 RESID 51 (Q): CA 58.538 58.538 57.876 0.662 RESID 51 (Q): CB 28.698 28.698 29.465 -0.766 RESID 52 (D): N 118.091 118.091 118.779 -0.688 RESID 52 (D): HA 4.361 4.361 4.690 -0.329 RESID 52 (D): CA 56.900 56.900 55.484 1.416 RESID 52 (D): CB 43.711 43.711 41.398 2.313 RESID 53 (G): N 102.763 102.763 107.484 -4.721 RESID 53 (G): CA 46.365 46.365 45.373 0.992 RESID 54 (R): N 119.861 119.861 118.071 1.790 RESID 54 (R): HA 4.173 4.173 3.994 0.179 RESID 54 (R): CA 58.375 58.375 55.914 2.461 RESID 54 (R): CB 33.306 33.306 27.980 5.326 RESID 55 (L): N 120.459 120.459 121.384 -0.925 RESID 55 (L): HA 3.768 3.768 4.637 -0.869 RESID 55 (L): CA 55.238 55.238 54.020 1.218 RESID 55 (L): CB 43.340 43.340 44.077 -0.737 RESID 56 (R): N 122.213 122.213 125.111 -2.898 RESID 56 (R): HA 4.440 4.440 4.576 -0.136 RESID 56 (R): CA 53.209 53.209 54.925 -1.716 RESID 56 (R): CB 32.830 32.830 32.036 0.794 RESID 57 (V): N 120.461 120.461 121.935 -1.474 RESID 57 (V): HA 3.152 3.152 3.691 -0.539 RESID 57 (V): CA 65.524 65.524 65.297 0.227 RESID 57 (V): CB 31.161 31.161 32.239 -1.078 RESID 58 (N): N 120.800 120.800 114.506 6.294 RESID 58 (N): HA 4.290 4.290 4.736 -0.446 RESID 58 (N): CA 56.348 56.348 53.567 2.781 RESID 58 (N): CB 36.993 36.993 37.781 -0.788 RESID 59 (D): N 122.628 122.628 119.134 3.494 RESID 59 (D): HA 4.553 4.553 4.617 -0.064 RESID 59 (D): CA 56.411 56.411 55.896 0.515 RESID 59 (D): CB 40.700 40.700 42.061 -1.361 RESID 60 (S): N 115.152 115.152 112.637 2.515 RESID 60 (S): HA 5.391 5.391 4.178 1.213 RESID 60 (S): CA 55.105 55.105 59.724 -4.619 RESID 60 (S): CB 65.259 65.259 63.052 2.207 RESID 61 (I): N 123.216 123.216 123.014 0.202 RESID 61 (I): HA 3.908 3.908 4.207 -0.299 RESID 61 (I): CA 61.464 61.464 61.789 -0.325 RESID 61 (I): CB 39.078 39.078 37.857 1.221 RESID 62 (L): N 126.711 126.711 123.390 3.321 RESID 62 (L): HA 4.200 4.200 4.681 -0.481 RESID 62 (L): CA 56.647 56.647 56.147 0.500 RESID 62 (L): CB 43.130 43.130 43.508 -0.378 RESID 63 (F): N 111.486 111.486 117.344 -5.858 RESID 63 (F): HA 5.443 5.443 5.205 0.238 RESID 63 (F): CA 56.125 56.125 57.340 -1.215 RESID 63 (F): CB 44.235 44.235 42.632 1.603 RESID 64 (V): N 120.758 120.758 121.318 -0.560 RESID 64 (V): HA 4.309 4.309 4.603 -0.294 RESID 64 (V): CA 60.564 60.564 60.758 -0.194 RESID 64 (V): CB 33.036 33.036 34.857 -1.821 RESID 65 (N): N 126.150 126.150 123.891 2.259 RESID 65 (N): HA 4.225 4.225 4.431 -0.206 RESID 65 (N): CA 56.045 56.045 56.777 -0.732 RESID 65 (N): CB 36.248 36.248 37.785 -1.537 RESID 67 (V): N 124.346 124.346 119.332 5.014 RESID 67 (V): HA 3.817 3.817 4.657 -0.840 RESID 67 (V): CA 63.442 63.442 60.438 3.004 RESID 67 (V): CB 32.045 32.045 33.787 -1.742 RESID 68 (D): N 127.980 127.980 122.380 5.600 RESID 68 (D): HA 3.971 3.971 4.301 -0.330 RESID 68 (D): CA 53.085 53.085 53.477 -0.392 RESID 68 (D): CB 41.169 41.169 40.036 1.133 RESID 69 (V): N 120.432 120.432 117.056 3.376 RESID 69 (V): HA 4.637 4.637 4.056 0.581 RESID 69 (V): CA 58.985 58.985 62.761 -3.776 RESID 69 (V): CB 29.893 29.893 32.200 -2.307 RESID 70 (R): N 122.630 122.630 119.836 2.794 RESID 70 (R): HA 4.132 4.132 3.910 0.222 RESID 70 (R): CA 59.768 59.768 58.533 1.235 RESID 70 (R): CB 30.571 30.571 30.262 0.308 RESID 71 (E): N 120.164 120.164 117.840 2.324 RESID 71 (E): HA 4.293 4.293 4.479 -0.186 RESID 71 (E): CA 54.654 54.654 55.805 -1.151 RESID 71 (E): CB 30.330 30.330 30.870 -0.540 RESID 72 (V): N 118.241 118.241 119.237 -0.996 RESID 72 (V): HA 4.804 4.804 4.565 0.239 RESID 72 (V): CA 58.348 58.348 59.455 -1.107 RESID 72 (V): CB 35.987 35.987 35.133 0.854 RESID 73 (T): N 109.907 109.907 109.878 0.029 RESID 73 (T): HA 4.311 4.311 4.512 -0.201 RESID 73 (T): CA 61.446 61.446 60.762 0.684 RESID 73 (T): CB 70.324 70.324 70.805 -0.481 RESID 74 (H): N 122.235 122.235 122.596 -0.361 RESID 74 (H): HA 3.882 3.882 4.231 -0.349 RESID 74 (H): CA 61.669 61.669 60.713 0.956 RESID 74 (H): CB 28.523 28.523 29.880 -1.357 RESID 75 (S): N 111.076 111.076 113.789 -2.713 RESID 75 (S): HA 3.962 3.962 4.251 -0.289 RESID 75 (S): CA 61.889 61.889 60.638 1.251 RESID 75 (S): CB 62.708 62.708 62.842 -0.134 RESID 76 (A): N 125.241 125.241 121.612 3.629 RESID 76 (A): HA 4.064 4.064 4.296 -0.232 RESID 76 (A): CA 54.996 54.996 53.674 1.322 RESID 76 (A): CB 18.362 18.362 18.562 -0.200 RESID 77 (A): N 123.063 123.063 120.591 2.472 RESID 77 (A): HA 3.800 3.800 4.359 -0.559 RESID 77 (A): CA 55.484 55.484 53.802 1.682 RESID 77 (A): CB 17.982 17.982 19.265 -1.283 RESID 78 (V): N 117.348 117.348 118.264 -0.916 RESID 78 (V): HA 3.116 3.116 3.612 -0.496 RESID 78 (V): CA 67.295 67.295 66.160 1.135 RESID 78 (V): CB 31.696 31.696 31.876 -0.180 RESID 79 (E): N 119.021 119.021 119.449 -0.428 RESID 79 (E): HA 3.872 3.872 4.012 -0.140 RESID 79 (E): CA 59.240 59.240 59.360 -0.120 RESID 79 (E): CB 29.089 29.089 29.305 -0.216 RESID 80 (A): N 120.115 120.115 120.603 -0.488 RESID 80 (A): HA 3.968 3.968 4.263 -0.295 RESID 80 (A): CA 54.713 54.713 54.242 0.471 RESID 80 (A): CB 17.056 17.056 18.610 -1.554 RESID 81 (L): N 116.561 116.561 115.757 0.804 RESID 81 (L): HA 3.801 3.801 4.307 -0.506 RESID 81 (L): CA 58.295 58.295 56.065 2.230 RESID 81 (L): CB 41.622 41.622 42.218 -0.596 RESID 82 (K): N 121.600 121.600 118.418 3.182 RESID 82 (K): HA 3.964 3.964 4.253 -0.289 RESID 82 (K): CA 59.850 59.850 58.636 1.214 RESID 82 (K): CB 32.862 32.862 32.962 -0.100 RESID 83 (E): N 115.395 115.395 119.043 -3.648 RESID 83 (E): HA 4.309 4.309 4.322 -0.013 RESID 83 (E): CA 56.126 56.126 56.874 -0.748 RESID 83 (E): CB 28.854 28.854 29.566 -0.712 RESID 84 (A): N 119.693 119.693 121.148 -1.455 RESID 84 (A): HA 4.115 4.115 4.236 -0.121 RESID 84 (A): CA 53.396 53.396 53.289 0.107 RESID 84 (A): CB 20.526 20.526 18.789 1.737 RESID 85 (G): N 104.439 104.439 105.874 -1.435 RESID 85 (G): CA 43.766 43.766 45.380 -1.614 RESID 86 (S): N 115.110 115.110 113.285 1.825 RESID 86 (S): HA 4.129 4.129 4.509 -0.380 RESID 86 (S): CA 61.282 61.282 58.253 3.029 RESID 86 (S): CB 63.430 63.430 64.748 -1.318 RESID 87 (I): N 120.535 120.535 123.055 -2.520 RESID 87 (I): HA 4.643 4.643 4.815 -0.172 RESID 87 (I): CA 59.954 59.954 59.270 0.683 RESID 87 (I): CB 38.233 38.233 38.993 -0.760 RESID 88 (V): N 127.851 127.851 127.436 0.415 RESID 88 (V): HA 4.258 4.258 4.401 -0.142 RESID 88 (V): CA 61.734 61.734 61.397 0.337 RESID 88 (V): CB 34.214 34.214 34.294 -0.080 RESID 89 (R): N 127.712 127.712 127.027 0.685 RESID 89 (R): HA 4.791 4.791 4.957 -0.166 RESID 89 (R): CA 54.776 54.776 54.697 0.079 RESID 89 (R): CB 30.802 30.802 30.940 -0.138 RESID 90 (L): N 127.483 127.483 122.043 5.440 RESID 90 (L): HA 5.131 5.131 4.957 0.174 RESID 90 (L): CA 52.914 52.914 53.856 -0.942 RESID 90 (L): CB 44.107 44.107 43.985 0.122 RESID 91 (Y): N 125.830 125.830 124.458 1.372 RESID 91 (Y): HA 5.349 5.349 5.278 0.071 RESID 91 (Y): CA 56.951 56.951 55.951 1.000 RESID 91 (Y): CB 40.246 40.246 40.447 -0.201 RESID 92 (V): N 121.091 121.091 121.888 -0.797 RESID 92 (V): HA 5.474 5.474 4.988 0.486 RESID 92 (V): CA 58.412 58.412 58.763 -0.351 RESID 92 (V): CB 35.357 35.357 34.884 0.473 RESID 93 (M): N 118.712 118.712 120.197 -1.485 RESID 93 (M): HA 5.103 5.103 4.733 0.370 RESID 93 (M): CA 53.151 53.151 54.145 -0.994 RESID 93 (M): CB 36.981 36.981 34.151 2.830 RESID 94 (R): N 122.359 122.359 122.696 -0.337 RESID 94 (R): HA 4.840 4.840 4.739 0.101 RESID 94 (R): CA 54.005 54.005 54.292 -0.287 RESID 94 (R): CB 34.135 34.135 32.798 1.337 RESID 95 (R): N 120.747 120.747 124.454 -3.707 RESID 95 (R): HA 4.616 4.616 4.323 0.293 RESID 95 (R): CA 55.548 55.548 55.903 -0.355 RESID 95 (R): CB 30.811 30.811 31.075 -0.263 RESID 96 (K): N 125.436 125.436 126.204 -0.768 RESID 96 (K): HA 4.364 4.364 4.471 -0.107 RESID 96 (K): CA 54.511 54.511 55.072 -0.561 RESID 96 (K): CB 32.775 32.775 31.945 0.830 N HA C CA CB H RESID 3 (M): -0.374 -0.394 ----- 0.020 0.177 ----- RESID 4 (E): 0.337 -0.309 ----- 0.816 -0.482 ----- RESID 5 (M): 2.257 0.300 ----- -1.059 0.108 ----- RESID 6 (E): 1.328 -0.259 ----- -0.835 1.718 ----- RESID 7 (Y): -2.570 0.366 ----- -1.219 1.066 ----- RESID 8 (E): -1.118 -0.403 ----- 1.450 0.522 ----- RESID 9 (E): 1.128 0.154 ----- -0.710 0.958 ----- RESID 10 (I): 2.918 -0.511 ----- 0.762 1.551 ----- RESID 11 (T): 2.690 0.557 ----- 0.159 -0.366 ----- RESID 12 (L): -0.171 -0.127 ----- -0.616 0.681 ----- RESID 13 (E): 0.637 -0.020 ----- -1.027 -0.873 ----- RESID 14 (R): -0.401 -0.773 ----- 1.717 0.468 ----- RESID 15 (G): -3.743 ----- ----- -2.166 ----- ----- RESID 16 (N): 2.294 -0.201 ----- 1.602 -0.312 ----- RESID 17 (S): -3.029 0.008 ----- -1.433 -0.597 ----- RESID 18 (G): -0.620 ----- ----- -0.060 ----- ----- RESID 19 (L): ----- 0.317 ----- 0.156 1.062 ----- RESID 20 (G): 0.218 ----- ----- 1.247 ----- ----- RESID 21 (F): 1.702 0.113 ----- 0.735 -0.430 ----- RESID 22 (S): -1.775 1.015 ----- -1.051 -1.054 ----- RESID 23 (I): -5.732 1.157 ----- -0.468 2.995 ----- RESID 24 (A): -5.005 0.195 ----- -1.327 3.132 ----- RESID 25 (G): -2.186 ----- ----- -0.126 ----- ----- RESID 26 (G): -0.336 ----- ----- -1.757 ----- ----- RESID 27 (T): 0.728 -0.570 ----- 0.857 -1.612 ----- RESID 28 (D): -2.787 -0.170 ----- -2.603 -2.063 ----- RESID 29 (N): -0.115 -0.205 ----- 1.131 2.305 ----- RESID 30 (P): ----- 0.001 ----- 1.851 -1.317 ----- RESID 31 (H): 4.482 -0.038 ----- -1.177 0.038 ----- RESID 32 (I): -3.698 -0.174 ----- -2.019 2.015 ----- RESID 33 (G): 4.745 ----- ----- 2.311 ----- ----- RESID 34 (D): 3.721 -0.227 ----- -1.208 -2.702 ----- RESID 35 (D): 1.453 -0.145 ----- 0.265 -0.412 ----- RESID 36 (P): ----- -0.125 ----- 0.117 0.292 ----- RESID 37 (S): 3.149 -0.486 ----- 2.476 -1.603 ----- RESID 38 (I): 1.086 0.034 ----- -1.439 -1.169 ----- RESID 39 (F): -3.963 0.403 ----- 1.573 0.868 ----- RESID 40 (I): -4.774 0.371 ----- 0.066 -0.208 ----- RESID 41 (T): 2.990 0.260 ----- 0.317 -2.238 ----- RESID 42 (K): -1.902 -0.362 ----- 1.239 1.528 ----- RESID 43 (I): 1.706 -0.128 ----- 1.729 -1.263 ----- RESID 44 (I): -0.956 -0.248 ----- 0.075 0.312 ----- RESID 45 (P): ----- -0.194 ----- -0.364 -0.506 ----- RESID 46 (G): 4.979 ----- ----- 0.563 ----- ----- RESID 47 (G): -2.052 ----- ----- 0.687 ----- ----- RESID 48 (A): -1.094 -0.296 ----- 1.260 -1.533 ----- RESID 49 (A): -0.698 0.013 ----- 0.087 0.609 ----- RESID 50 (A): 7.389 -0.471 ----- 1.207 0.016 ----- RESID 51 (Q): -0.950 -0.400 ----- 0.662 -0.766 ----- RESID 52 (D): -0.688 -0.329 ----- 1.416 2.313 ----- RESID 53 (G): -4.721 ----- ----- 0.992 ----- ----- RESID 54 (R): 1.790 0.179 ----- 2.461 5.326 ----- RESID 55 (L): -0.925 -0.869 ----- 1.218 -0.737 ----- RESID 56 (R): -2.898 -0.136 ----- -1.716 0.794 ----- RESID 57 (V): -1.474 -0.539 ----- 0.227 -1.078 ----- RESID 58 (N): 6.294 -0.446 ----- 2.781 -0.788 ----- RESID 59 (D): 3.494 -0.064 ----- 0.515 -1.361 ----- RESID 60 (S): 2.515 1.213 ----- -4.619 2.207 ----- RESID 61 (I): 0.202 -0.299 ----- -0.325 1.221 ----- RESID 62 (L): 3.321 -0.481 ----- 0.500 -0.378 ----- RESID 63 (F): -5.858 0.238 ----- -1.215 1.603 ----- RESID 64 (V): -0.560 -0.294 ----- -0.194 -1.821 ----- RESID 65 (N): 2.259 -0.206 ----- -0.732 -1.537 ----- RESID 67 (V): 5.014 -0.840 ----- 3.004 -1.742 ----- RESID 68 (D): 5.600 -0.330 ----- -0.392 1.133 ----- RESID 69 (V): 3.376 0.581 ----- -3.776 -2.307 ----- RESID 70 (R): 2.794 0.222 ----- 1.235 0.308 ----- RESID 71 (E): 2.324 -0.186 ----- -1.151 -0.540 ----- RESID 72 (V): -0.996 0.239 ----- -1.107 0.854 ----- RESID 73 (T): 0.029 -0.201 ----- 0.684 -0.481 ----- RESID 74 (H): -0.361 -0.349 ----- 0.956 -1.357 ----- RESID 75 (S): -2.713 -0.289 ----- 1.251 -0.134 ----- RESID 76 (A): 3.629 -0.232 ----- 1.322 -0.200 ----- RESID 77 (A): 2.472 -0.559 ----- 1.682 -1.283 ----- RESID 78 (V): -0.916 -0.496 ----- 1.135 -0.180 ----- RESID 79 (E): -0.428 -0.140 ----- -0.120 -0.216 ----- RESID 80 (A): -0.488 -0.295 ----- 0.471 -1.554 ----- RESID 81 (L): 0.804 -0.506 ----- 2.230 -0.596 ----- RESID 82 (K): 3.182 -0.289 ----- 1.214 -0.100 ----- RESID 83 (E): -3.648 -0.013 ----- -0.748 -0.712 ----- RESID 84 (A): -1.455 -0.121 ----- 0.107 1.737 ----- RESID 85 (G): -1.435 ----- ----- -1.614 ----- ----- RESID 86 (S): 1.825 -0.380 ----- 3.029 -1.318 ----- RESID 87 (I): -2.520 -0.172 ----- 0.683 -0.760 ----- RESID 88 (V): 0.415 -0.142 ----- 0.337 -0.080 ----- RESID 89 (R): 0.685 -0.166 ----- 0.079 -0.138 ----- RESID 90 (L): 5.440 0.174 ----- -0.942 0.122 ----- RESID 91 (Y): 1.372 0.071 ----- 1.000 -0.201 ----- RESID 92 (V): -0.797 0.486 ----- -0.351 0.473 ----- RESID 93 (M): -1.485 0.370 ----- -0.994 2.830 ----- RESID 94 (R): -0.337 0.101 ----- -0.287 1.337 ----- RESID 95 (R): -3.707 0.293 ----- -0.355 -0.263 ----- RESID 96 (K): -0.768 -0.107 ----- -0.561 0.830 ----- DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 90 Average Difference: -0.224 +/- 2.813 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 94 Average Difference: 0.075 +/- 0.396 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: 1.379 ppm Count: 94 Average Difference: -0.154 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 84 Average Difference: -0.020 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 124.982 -1.372 RESID 2 (A): HA 4.289 4.289 4.741 -0.452 RESID 2 (A): CA 52.690 52.690 51.998 0.692 RESID 2 (A): CB 19.373 19.373 19.665 -0.292 RESID 3 (M): N 119.242 119.242 121.739 -2.497 RESID 3 (M): HA 4.422 4.422 4.736 -0.314 RESID 3 (M): CA 55.333 55.333 54.891 0.442 RESID 3 (M): CB 32.744 32.744 33.989 -1.245 RESID 4 (E): N 122.309 122.309 121.659 0.650 RESID 4 (E): HA 4.300 4.300 4.614 -0.314 RESID 4 (E): CA 56.406 56.406 55.288 1.118 RESID 4 (E): CB 30.722 30.722 31.695 -0.973 RESID 5 (M): N 120.131 120.131 117.974 2.157 RESID 5 (M): HA 4.911 4.911 4.524 0.387 RESID 5 (M): CA 53.780 53.780 55.487 -1.708 RESID 5 (M): CB 34.203 34.203 33.481 0.722 RESID 6 (E): N 121.438 121.438 120.802 0.636 RESID 6 (E): HA 4.505 4.505 4.743 -0.238 RESID 6 (E): CA 54.355 54.355 55.261 -0.906 RESID 6 (E): CB 33.034 33.034 31.610 1.424 RESID 7 (Y): N 121.043 121.043 123.454 -2.411 RESID 7 (Y): HA 5.376 5.376 4.920 0.456 RESID 7 (Y): CA 56.096 56.096 57.418 -1.322 RESID 7 (Y): CB 41.311 41.311 40.088 1.223 RESID 8 (E): N 121.986 121.986 123.730 -1.744 RESID 8 (E): HA 4.386 4.386 4.812 -0.426 RESID 8 (E): CA 56.085 56.085 54.718 1.367 RESID 8 (E): CB 33.910 33.910 33.303 0.607 RESID 9 (E): N 125.727 125.727 125.254 0.473 RESID 9 (E): HA 5.138 5.138 5.028 0.110 RESID 9 (E): CA 54.805 54.805 55.503 -0.698 RESID 9 (E): CB 31.112 31.112 30.182 0.930 RESID 10 (I): N 130.210 130.210 127.409 2.801 RESID 10 (I): HA 3.943 3.943 4.458 -0.515 RESID 10 (I): CA 61.192 61.192 60.627 0.565 RESID 10 (I): CB 42.613 42.613 41.028 1.585 RESID 11 (T): N 124.067 124.067 118.675 5.392 RESID 11 (T): HA 5.212 5.212 4.865 0.347 RESID 11 (T): CA 61.750 61.750 61.197 0.553 RESID 11 (T): CB 69.466 69.466 69.830 -0.364 RESID 12 (L): N 125.136 125.136 127.009 -1.873 RESID 12 (L): HA 4.706 4.706 4.756 -0.050 RESID 12 (L): CA 52.502 52.502 53.881 -1.379 RESID 12 (L): CB 46.328 46.328 45.679 0.649 RESID 13 (E): N 121.986 121.986 122.247 -0.261 RESID 13 (E): HA 4.907 4.907 4.814 0.093 RESID 13 (E): CA 54.265 54.265 55.300 -1.035 RESID 13 (E): CB 30.279 30.279 30.365 -0.086 RESID 14 (R): N 125.922 125.922 126.346 -0.424 RESID 14 (R): HA 3.543 3.543 4.108 -0.565 RESID 14 (R): CA 58.078 58.078 56.571 1.508 RESID 14 (R): CB 31.572 31.572 30.520 1.052 RESID 15 (G): N 113.035 113.035 113.363 -0.328 RESID 15 (G): CA 44.108 44.108 44.232 -0.124 RESID 16 (N): N 120.641 120.641 118.444 2.197 RESID 16 (N): HA 4.402 4.402 4.653 -0.251 RESID 16 (N): CA 55.880 55.880 54.231 1.649 RESID 16 (N): CB 38.063 38.063 39.019 -0.956 RESID 17 (S): N 111.943 111.943 113.716 -1.773 RESID 17 (S): HA 4.598 4.598 4.539 0.059 RESID 17 (S): CA 56.829 56.829 58.486 -1.657 RESID 17 (S): CB 63.185 63.185 63.862 -0.677 RESID 18 (G): N 108.890 108.890 109.538 -0.648 RESID 18 (G): CA 44.643 44.643 44.712 -0.069 RESID 19 (L): HA 4.188 4.188 3.828 0.360 RESID 19 (L): CA 56.420 56.420 56.239 0.181 RESID 19 (L): CB 42.169 42.169 41.151 1.018 RESID 20 (G): N 106.101 106.101 105.140 0.961 RESID 20 (G): CA 46.362 46.362 44.931 1.431 RESID 21 (F): N 117.144 117.144 115.969 1.175 RESID 21 (F): HA 5.146 5.146 5.147 -0.001 RESID 21 (F): CA 56.321 56.321 55.520 0.801 RESID 21 (F): CB 40.716 40.716 40.786 -0.070 RESID 22 (S): N 113.822 113.822 115.866 -2.044 RESID 22 (S): HA 5.765 5.765 4.651 1.114 RESID 22 (S): CA 56.474 56.474 57.361 -0.887 RESID 22 (S): CB 65.095 65.095 65.890 -0.795 RESID 23 (I): N 114.674 114.674 119.897 -5.223 RESID 23 (I): HA 5.746 5.746 4.693 1.053 RESID 23 (I): CA 58.284 58.284 59.501 -1.217 RESID 23 (I): CB 42.679 42.679 38.828 3.851 RESID 24 (A): N 123.084 123.084 128.891 -5.807 RESID 24 (A): HA 5.041 5.041 4.750 0.291 RESID 24 (A): CA 49.567 49.567 51.156 -1.589 RESID 24 (A): CB 23.764 23.764 20.107 3.657 RESID 25 (G): N 106.991 106.991 109.075 -2.084 RESID 25 (G): CA 44.904 44.904 45.340 -0.436 RESID 26 (G): N 108.474 108.474 105.212 3.262 RESID 26 (G): CA 43.533 43.533 45.294 -1.761 RESID 27 (T): N 113.603 113.603 112.269 1.334 RESID 27 (T): HA 3.844 3.844 4.332 -0.488 RESID 27 (T): CA 64.151 64.151 63.528 0.623 RESID 27 (T): CB 67.979 67.979 69.591 -1.612 RESID 28 (D): N 116.979 116.979 118.146 -1.167 RESID 28 (D): HA 4.521 4.521 4.574 -0.053 RESID 28 (D): CA 51.997 51.997 54.595 -2.598 RESID 28 (D): CB 39.198 39.198 40.677 -1.479 RESID 29 (N): N 119.889 119.889 119.438 0.451 RESID 29 (N): HA 4.877 4.877 5.224 -0.347 RESID 29 (N): CA 52.786 52.786 52.059 0.726 RESID 29 (N): CB 41.288 41.288 39.420 1.868 RESID 30 (P): HA 4.588 4.588 4.843 -0.255 RESID 30 (P): CA 64.383 64.383 62.810 1.573 RESID 30 (P): CB 31.725 31.725 32.593 -0.868 RESID 31 (H): N 122.889 122.889 120.282 2.607 RESID 31 (H): HA 4.706 4.706 4.581 0.125 RESID 31 (H): CA 56.079 56.079 57.231 -1.152 RESID 31 (H): CB 30.648 30.648 30.016 0.632 RESID 32 (I): N 115.082 115.082 114.948 0.134 RESID 32 (I): HA 3.996 3.996 4.518 -0.522 RESID 32 (I): CA 59.065 59.065 62.990 -3.925 RESID 32 (I): CB 40.233 40.233 39.528 0.705 RESID 33 (G): N 114.196 114.196 108.862 5.334 RESID 33 (G): CA 47.208 47.208 45.698 1.510 RESID 34 (D): N 124.358 124.358 119.379 4.979 RESID 34 (D): HA 4.587 4.587 4.831 -0.244 RESID 34 (D): CA 52.616 52.616 53.773 -1.157 RESID 34 (D): CB 40.651 40.651 42.512 -1.861 RESID 35 (D): N 123.575 123.575 122.853 0.722 RESID 35 (D): HA 4.777 4.777 4.988 -0.211 RESID 35 (D): CA 51.535 51.535 51.258 0.277 RESID 35 (D): CB 41.908 41.908 42.136 -0.228 RESID 36 (P): HA 4.494 4.494 4.648 -0.154 RESID 36 (P): CA 63.320 63.320 63.207 0.113 RESID 36 (P): CB 32.945 32.945 32.421 0.524 RESID 37 (S): N 117.452 117.452 114.249 3.203 RESID 37 (S): HA 4.077 4.077 4.443 -0.366 RESID 37 (S): CA 60.109 60.109 57.790 2.319 RESID 37 (S): CB 63.043 63.043 64.268 -1.225 RESID 38 (I): N 123.464 123.464 123.743 -0.279 RESID 38 (I): HA 4.678 4.678 4.355 0.323 RESID 38 (I): CA 57.491 57.491 59.139 -1.647 RESID 38 (I): CB 34.905 34.905 36.578 -1.673 RESID 39 (F): N 124.567 124.567 124.850 -0.283 RESID 39 (F): HA 5.342 5.342 4.813 0.529 RESID 39 (F): CA 56.573 56.573 55.610 0.963 RESID 39 (F): CB 44.095 44.095 42.672 1.423 RESID 40 (I): N 119.768 119.768 118.915 0.853 RESID 40 (I): HA 4.601 4.601 4.429 0.172 RESID 40 (I): CA 60.296 60.296 60.348 -0.052 RESID 40 (I): CB 37.033 37.033 37.157 -0.124 RESID 41 (T): N 118.591 118.591 118.058 0.533 RESID 41 (T): HA 4.530 4.530 4.440 0.090 RESID 41 (T): CA 62.101 62.101 62.245 -0.144 RESID 41 (T): CB 68.728 68.728 70.192 -1.464 RESID 42 (K): N 121.511 121.511 123.552 -2.041 RESID 42 (K): HA 4.273 4.273 4.658 -0.385 RESID 42 (K): CA 56.565 56.565 55.139 1.426 RESID 42 (K): CB 36.076 36.076 34.195 1.881 RESID 43 (I): N 126.187 126.187 124.677 1.510 RESID 43 (I): HA 4.290 4.290 4.436 -0.146 RESID 43 (I): CA 59.922 59.922 58.118 1.804 RESID 43 (I): CB 38.183 38.183 39.419 -1.236 RESID 44 (I): N 128.532 128.532 129.469 -0.937 RESID 44 (I): HA 4.154 4.154 4.422 -0.268 RESID 44 (I): CA 59.019 59.019 58.896 0.123 RESID 44 (I): CB 38.216 38.216 37.949 0.267 RESID 45 (P): HA 4.181 4.181 4.374 -0.193 RESID 45 (P): CA 64.113 64.113 64.556 -0.443 RESID 45 (P): CB 31.385 31.385 31.865 -0.480 RESID 46 (G): N 111.733 111.733 106.450 5.283 RESID 46 (G): CA 45.363 45.363 44.401 0.962 RESID 47 (G): N 106.686 106.686 108.076 -1.390 RESID 47 (G): CA 44.651 44.651 43.708 0.943 RESID 48 (A): N 120.883 120.883 122.311 -1.428 RESID 48 (A): HA 4.028 4.028 4.339 -0.311 RESID 48 (A): CA 55.583 55.583 54.217 1.366 RESID 48 (A): CB 17.954 17.954 19.496 -1.542 RESID 49 (A): N 119.457 119.457 119.925 -0.468 RESID 49 (A): HA 4.178 4.178 4.141 0.037 RESID 49 (A): CA 54.808 54.808 54.679 0.129 RESID 49 (A): CB 18.874 18.874 18.329 0.544 RESID 50 (A): N 127.017 127.017 118.534 8.483 RESID 50 (A): HA 3.913 3.913 4.342 -0.429 RESID 50 (A): CA 54.904 54.904 53.662 1.242 RESID 50 (A): CB 18.788 18.788 18.715 0.073 RESID 51 (Q): N 117.131 117.131 117.405 -0.274 RESID 51 (Q): HA 3.901 3.901 4.319 -0.418 RESID 51 (Q): CA 58.538 58.538 57.379 1.159 RESID 51 (Q): CB 28.698 28.698 29.337 -0.639 RESID 52 (D): N 118.091 118.091 119.403 -1.312 RESID 52 (D): HA 4.361 4.361 4.734 -0.373 RESID 52 (D): CA 56.900 56.900 55.369 1.531 RESID 52 (D): CB 43.711 43.711 41.714 1.997 RESID 53 (G): N 102.763 102.763 107.713 -4.950 RESID 53 (G): CA 46.365 46.365 45.647 0.718 RESID 54 (R): N 119.861 119.861 116.350 3.511 RESID 54 (R): HA 4.173 4.173 4.242 -0.069 RESID 54 (R): CA 58.375 58.375 55.895 2.480 RESID 54 (R): CB 33.306 33.306 31.630 1.676 RESID 55 (L): N 120.459 120.459 123.224 -2.765 RESID 55 (L): HA 3.768 3.768 4.156 -0.388 RESID 55 (L): CA 55.238 55.238 55.307 -0.069 RESID 55 (L): CB 43.340 43.340 42.532 0.807 RESID 56 (R): N 122.213 122.213 125.351 -3.138 RESID 56 (R): HA 4.440 4.440 4.541 -0.101 RESID 56 (R): CA 53.209 53.209 55.027 -1.818 RESID 56 (R): CB 32.830 32.830 31.919 0.911 RESID 57 (V): N 120.461 120.461 119.776 0.685 RESID 57 (V): HA 3.152 3.152 3.807 -0.655 RESID 57 (V): CA 65.524 65.524 64.973 0.551 RESID 57 (V): CB 31.161 31.161 31.829 -0.668 RESID 58 (N): N 120.800 120.800 115.436 5.364 RESID 58 (N): HA 4.290 4.290 4.673 -0.383 RESID 58 (N): CA 56.348 56.348 53.708 2.640 RESID 58 (N): CB 36.993 36.993 38.337 -1.344 RESID 59 (D): N 122.628 122.628 118.910 3.718 RESID 59 (D): HA 4.553 4.553 4.649 -0.096 RESID 59 (D): CA 56.411 56.411 55.950 0.461 RESID 59 (D): CB 40.700 40.700 41.981 -1.281 RESID 60 (S): N 115.152 115.152 112.412 2.740 RESID 60 (S): HA 5.391 5.391 4.170 1.221 RESID 60 (S): CA 55.105 55.105 58.200 -3.095 RESID 60 (S): CB 65.259 65.259 63.659 1.600 RESID 61 (I): N 123.216 123.216 125.339 -2.123 RESID 61 (I): HA 3.908 3.908 4.221 -0.313 RESID 61 (I): CA 61.464 61.464 61.680 -0.216 RESID 61 (I): CB 39.078 39.078 38.267 0.811 RESID 62 (L): N 126.711 126.711 124.486 2.225 RESID 62 (L): HA 4.200 4.200 4.510 -0.310 RESID 62 (L): CA 56.647 56.647 56.071 0.576 RESID 62 (L): CB 43.130 43.130 43.234 -0.104 RESID 63 (F): N 111.486 111.486 117.384 -5.898 RESID 63 (F): HA 5.443 5.443 5.264 0.179 RESID 63 (F): CA 56.125 56.125 57.091 -0.966 RESID 63 (F): CB 44.235 44.235 42.667 1.568 RESID 64 (V): N 120.758 120.758 122.259 -1.501 RESID 64 (V): HA 4.309 4.309 4.358 -0.049 RESID 64 (V): CA 60.564 60.564 61.474 -0.910 RESID 64 (V): CB 33.036 33.036 34.288 -1.252 RESID 65 (N): N 126.150 126.150 124.219 1.931 RESID 65 (N): HA 4.225 4.225 4.433 -0.208 RESID 65 (N): CA 56.045 56.045 55.341 0.704 RESID 65 (N): CB 36.248 36.248 37.939 -1.691 RESID 67 (V): N 124.346 124.346 119.628 4.718 RESID 67 (V): HA 3.817 3.817 4.263 -0.446 RESID 67 (V): CA 63.442 63.442 61.238 2.204 RESID 67 (V): CB 32.045 32.045 33.787 -1.742 RESID 68 (D): N 127.980 127.980 124.827 3.153 RESID 68 (D): HA 3.971 3.971 4.310 -0.339 RESID 68 (D): CA 53.085 53.085 54.075 -0.990 RESID 68 (D): CB 41.169 41.169 39.477 1.692 RESID 69 (V): N 120.432 120.432 115.820 4.612 RESID 69 (V): HA 4.637 4.637 4.059 0.578 RESID 69 (V): CA 58.985 58.985 62.599 -3.614 RESID 69 (V): CB 29.893 29.893 32.237 -2.345 RESID 70 (R): N 122.630 122.630 119.485 3.145 RESID 70 (R): HA 4.132 4.132 3.862 0.270 RESID 70 (R): CA 59.768 59.768 58.303 1.465 RESID 70 (R): CB 30.571 30.571 30.254 0.317 RESID 71 (E): N 120.164 120.164 117.669 2.495 RESID 71 (E): HA 4.293 4.293 4.449 -0.156 RESID 71 (E): CA 54.654 54.654 55.779 -1.125 RESID 71 (E): CB 30.330 30.330 30.974 -0.644 RESID 72 (V): N 118.241 118.241 119.672 -1.431 RESID 72 (V): HA 4.804 4.804 4.478 0.326 RESID 72 (V): CA 58.348 58.348 59.312 -0.964 RESID 72 (V): CB 35.987 35.987 34.816 1.171 RESID 73 (T): N 109.907 109.907 110.532 -0.625 RESID 73 (T): HA 4.311 4.311 4.588 -0.277 RESID 73 (T): CA 61.446 61.446 61.162 0.284 RESID 73 (T): CB 70.324 70.324 70.047 0.277 RESID 74 (H): N 122.235 122.235 119.762 2.473 RESID 74 (H): HA 3.882 3.882 4.132 -0.250 RESID 74 (H): CA 61.669 61.669 59.830 1.839 RESID 74 (H): CB 28.523 28.523 28.970 -0.447 RESID 75 (S): N 111.076 111.076 116.161 -5.085 RESID 75 (S): HA 3.962 3.962 4.220 -0.258 RESID 75 (S): CA 61.889 61.889 61.661 0.228 RESID 75 (S): CB 62.708 62.708 62.458 0.250 RESID 76 (A): N 125.241 125.241 121.693 3.548 RESID 76 (A): HA 4.064 4.064 4.190 -0.126 RESID 76 (A): CA 54.996 54.996 54.063 0.933 RESID 76 (A): CB 18.362 18.362 18.320 0.042 RESID 77 (A): N 123.063 123.063 120.587 2.476 RESID 77 (A): HA 3.800 3.800 4.317 -0.517 RESID 77 (A): CA 55.484 55.484 53.842 1.642 RESID 77 (A): CB 17.982 17.982 19.501 -1.519 RESID 78 (V): N 117.348 117.348 118.717 -1.369 RESID 78 (V): HA 3.116 3.116 3.663 -0.547 RESID 78 (V): CA 67.295 67.295 66.516 0.779 RESID 78 (V): CB 31.696 31.696 31.706 -0.010 RESID 79 (E): N 119.021 119.021 119.824 -0.803 RESID 79 (E): HA 3.872 3.872 4.012 -0.140 RESID 79 (E): CA 59.240 59.240 59.236 0.004 RESID 79 (E): CB 29.089 29.089 29.162 -0.073 RESID 80 (A): N 120.115 120.115 119.970 0.145 RESID 80 (A): HA 3.968 3.968 4.320 -0.352 RESID 80 (A): CA 54.713 54.713 53.890 0.823 RESID 80 (A): CB 17.056 17.056 19.030 -1.974 RESID 81 (L): N 116.561 116.561 117.223 -0.662 RESID 81 (L): HA 3.801 3.801 4.318 -0.517 RESID 81 (L): CA 58.295 58.295 56.778 1.517 RESID 81 (L): CB 41.622 41.622 42.405 -0.783 RESID 82 (K): N 121.600 121.600 117.581 4.019 RESID 82 (K): HA 3.964 3.964 4.150 -0.186 RESID 82 (K): CA 59.850 59.850 58.896 0.954 RESID 82 (K): CB 32.862 32.862 33.404 -0.542 RESID 83 (E): N 115.395 115.395 118.289 -2.894 RESID 83 (E): HA 4.309 4.309 4.249 0.060 RESID 83 (E): CA 56.126 56.126 57.362 -1.236 RESID 83 (E): CB 28.854 28.854 29.336 -0.482 RESID 84 (A): N 119.693 119.693 121.833 -2.140 RESID 84 (A): HA 4.115 4.115 4.220 -0.105 RESID 84 (A): CA 53.396 53.396 53.440 -0.044 RESID 84 (A): CB 20.526 20.526 18.737 1.789 RESID 85 (G): N 104.439 104.439 105.256 -0.817 RESID 85 (G): CA 43.766 43.766 45.376 -1.610 RESID 86 (S): N 115.110 115.110 113.479 1.631 RESID 86 (S): HA 4.129 4.129 4.523 -0.394 RESID 86 (S): CA 61.282 61.282 58.738 2.544 RESID 86 (S): CB 63.430 63.430 64.793 -1.363 RESID 87 (I): N 120.535 120.535 122.589 -2.054 RESID 87 (I): HA 4.643 4.643 4.863 -0.220 RESID 87 (I): CA 59.954 59.954 59.141 0.813 RESID 87 (I): CB 38.233 38.233 39.819 -1.586 RESID 88 (V): N 127.851 127.851 122.293 5.558 RESID 88 (V): HA 4.258 4.258 4.683 -0.425 RESID 88 (V): CA 61.734 61.734 59.887 1.847 RESID 88 (V): CB 34.214 34.214 34.311 -0.097 RESID 89 (R): N 127.712 127.712 126.447 1.265 RESID 89 (R): HA 4.791 4.791 5.013 -0.222 RESID 89 (R): CA 54.776 54.776 54.425 0.352 RESID 89 (R): CB 30.802 30.802 30.486 0.316 RESID 90 (L): N 127.483 127.483 122.491 4.992 RESID 90 (L): HA 5.131 5.131 4.974 0.157 RESID 90 (L): CA 52.914 52.914 53.119 -0.205 RESID 90 (L): CB 44.107 44.107 42.706 1.401 RESID 91 (Y): N 125.830 125.830 125.803 0.027 RESID 91 (Y): HA 5.349 5.349 5.257 0.092 RESID 91 (Y): CA 56.951 56.951 55.769 1.183 RESID 91 (Y): CB 40.246 40.246 40.252 -0.006 RESID 92 (V): N 121.091 121.091 122.951 -1.860 RESID 92 (V): HA 5.474 5.474 5.009 0.465 RESID 92 (V): CA 58.412 58.412 58.841 -0.429 RESID 92 (V): CB 35.357 35.357 35.072 0.284 RESID 93 (M): N 118.712 118.712 119.811 -1.099 RESID 93 (M): HA 5.103 5.103 4.707 0.396 RESID 93 (M): CA 53.151 53.151 54.379 -1.228 RESID 93 (M): CB 36.981 36.981 34.117 2.864 RESID 94 (R): N 122.359 122.359 122.142 0.217 RESID 94 (R): HA 4.840 4.840 4.728 0.112 RESID 94 (R): CA 54.005 54.005 53.938 0.067 RESID 94 (R): CB 34.135 34.135 34.289 -0.154 RESID 95 (R): N 120.747 120.747 121.794 -1.047 RESID 95 (R): HA 4.616 4.616 4.340 0.276 RESID 95 (R): CA 55.548 55.548 55.546 0.002 RESID 95 (R): CB 30.811 30.811 31.377 -0.566 RESID 96 (K): N 125.436 125.436 123.601 1.835 RESID 96 (K): HA 4.364 4.364 4.398 -0.034 RESID 96 (K): CA 54.511 54.511 55.651 -1.140 RESID 96 (K): CB 32.775 32.775 31.248 1.527 N HA C CA CB H RESID 3 (M): -2.497 -0.314 ----- 0.442 -1.245 ----- RESID 4 (E): 0.650 -0.314 ----- 1.118 -0.973 ----- RESID 5 (M): 2.157 0.387 ----- -1.708 0.722 ----- RESID 6 (E): 0.636 -0.238 ----- -0.906 1.424 ----- RESID 7 (Y): -2.411 0.456 ----- -1.322 1.223 ----- RESID 8 (E): -1.744 -0.426 ----- 1.367 0.607 ----- RESID 9 (E): 0.473 0.110 ----- -0.698 0.930 ----- RESID 10 (I): 2.801 -0.515 ----- 0.565 1.585 ----- RESID 11 (T): 5.392 0.347 ----- 0.553 -0.364 ----- RESID 12 (L): -1.873 -0.050 ----- -1.379 0.649 ----- RESID 13 (E): -0.261 0.093 ----- -1.035 -0.086 ----- RESID 14 (R): -0.424 -0.565 ----- 1.508 1.052 ----- RESID 15 (G): -0.328 ----- ----- -0.124 ----- ----- RESID 16 (N): 2.197 -0.251 ----- 1.649 -0.956 ----- RESID 17 (S): -1.773 0.059 ----- -1.657 -0.677 ----- RESID 18 (G): -0.648 ----- ----- -0.069 ----- ----- RESID 19 (L): ----- 0.360 ----- 0.181 1.018 ----- RESID 20 (G): 0.961 ----- ----- 1.431 ----- ----- RESID 21 (F): 1.175 -0.001 ----- 0.801 -0.070 ----- RESID 22 (S): -2.044 1.114 ----- -0.887 -0.795 ----- RESID 23 (I): -5.223 1.053 ----- -1.217 3.851 ----- RESID 24 (A): -5.807 0.291 ----- -1.589 3.657 ----- RESID 25 (G): -2.084 ----- ----- -0.436 ----- ----- RESID 26 (G): 3.262 ----- ----- -1.761 ----- ----- RESID 27 (T): 1.334 -0.488 ----- 0.623 -1.612 ----- RESID 28 (D): -1.167 -0.053 ----- -2.598 -1.479 ----- RESID 29 (N): 0.451 -0.347 ----- 0.726 1.868 ----- RESID 30 (P): ----- -0.255 ----- 1.573 -0.868 ----- RESID 31 (H): 2.607 0.125 ----- -1.152 0.632 ----- RESID 32 (I): 0.134 -0.522 ----- -3.925 0.705 ----- RESID 33 (G): 5.334 ----- ----- 1.510 ----- ----- RESID 34 (D): 4.979 -0.244 ----- -1.157 -1.861 ----- RESID 35 (D): 0.722 -0.211 ----- 0.277 -0.228 ----- RESID 36 (P): ----- -0.154 ----- 0.113 0.524 ----- RESID 37 (S): 3.203 -0.366 ----- 2.319 -1.225 ----- RESID 38 (I): -0.279 0.323 ----- -1.647 -1.673 ----- RESID 39 (F): -0.283 0.529 ----- 0.963 1.423 ----- RESID 40 (I): 0.853 0.172 ----- -0.052 -0.124 ----- RESID 41 (T): 0.533 0.090 ----- -0.144 -1.464 ----- RESID 42 (K): -2.041 -0.385 ----- 1.426 1.881 ----- RESID 43 (I): 1.510 -0.146 ----- 1.804 -1.236 ----- RESID 44 (I): -0.937 -0.268 ----- 0.123 0.267 ----- RESID 45 (P): ----- -0.193 ----- -0.443 -0.480 ----- RESID 46 (G): 5.283 ----- ----- 0.962 ----- ----- RESID 47 (G): -1.390 ----- ----- 0.943 ----- ----- RESID 48 (A): -1.428 -0.311 ----- 1.366 -1.542 ----- RESID 49 (A): -0.468 0.037 ----- 0.129 0.544 ----- RESID 50 (A): 8.483 -0.429 ----- 1.242 0.073 ----- RESID 51 (Q): -0.274 -0.418 ----- 1.159 -0.639 ----- RESID 52 (D): -1.312 -0.373 ----- 1.531 1.997 ----- RESID 53 (G): -4.950 ----- ----- 0.718 ----- ----- RESID 54 (R): 3.511 -0.069 ----- 2.480 1.676 ----- RESID 55 (L): -2.765 -0.388 ----- -0.069 0.807 ----- RESID 56 (R): -3.138 -0.101 ----- -1.818 0.911 ----- RESID 57 (V): 0.685 -0.655 ----- 0.551 -0.668 ----- RESID 58 (N): 5.364 -0.383 ----- 2.640 -1.344 ----- RESID 59 (D): 3.718 -0.096 ----- 0.461 -1.281 ----- RESID 60 (S): 2.740 1.221 ----- -3.095 1.600 ----- RESID 61 (I): -2.123 -0.313 ----- -0.216 0.811 ----- RESID 62 (L): 2.225 -0.310 ----- 0.576 -0.104 ----- RESID 63 (F): -5.898 0.179 ----- -0.966 1.568 ----- RESID 64 (V): -1.501 -0.049 ----- -0.910 -1.252 ----- RESID 65 (N): 1.931 -0.208 ----- 0.704 -1.691 ----- RESID 67 (V): 4.718 -0.446 ----- 2.204 -1.742 ----- RESID 68 (D): 3.153 -0.339 ----- -0.990 1.692 ----- RESID 69 (V): 4.612 0.578 ----- -3.614 -2.345 ----- RESID 70 (R): 3.145 0.270 ----- 1.465 0.317 ----- RESID 71 (E): 2.495 -0.156 ----- -1.125 -0.644 ----- RESID 72 (V): -1.431 0.326 ----- -0.964 1.171 ----- RESID 73 (T): -0.625 -0.277 ----- 0.284 0.277 ----- RESID 74 (H): 2.473 -0.250 ----- 1.839 -0.447 ----- RESID 75 (S): -5.085 -0.258 ----- 0.228 0.250 ----- RESID 76 (A): 3.548 -0.126 ----- 0.933 0.042 ----- RESID 77 (A): 2.476 -0.517 ----- 1.642 -1.519 ----- RESID 78 (V): -1.369 -0.547 ----- 0.779 -0.010 ----- RESID 79 (E): -0.803 -0.140 ----- 0.004 -0.073 ----- RESID 80 (A): 0.145 -0.352 ----- 0.823 -1.974 ----- RESID 81 (L): -0.662 -0.517 ----- 1.517 -0.783 ----- RESID 82 (K): 4.019 -0.186 ----- 0.954 -0.542 ----- RESID 83 (E): -2.894 0.060 ----- -1.236 -0.482 ----- RESID 84 (A): -2.140 -0.105 ----- -0.044 1.789 ----- RESID 85 (G): -0.817 ----- ----- -1.610 ----- ----- RESID 86 (S): 1.631 -0.394 ----- 2.544 -1.363 ----- RESID 87 (I): -2.054 -0.220 ----- 0.813 -1.586 ----- RESID 88 (V): 5.558 -0.425 ----- 1.847 -0.097 ----- RESID 89 (R): 1.265 -0.222 ----- 0.352 0.316 ----- RESID 90 (L): 4.992 0.157 ----- -0.205 1.401 ----- RESID 91 (Y): 0.027 0.092 ----- 1.183 -0.006 ----- RESID 92 (V): -1.860 0.465 ----- -0.429 0.284 ----- RESID 93 (M): -1.099 0.396 ----- -1.228 2.864 ----- RESID 94 (R): 0.217 0.112 ----- 0.067 -0.154 ----- RESID 95 (R): -1.047 0.276 ----- 0.002 -0.566 ----- RESID 96 (K): 1.835 -0.034 ----- -1.140 1.527 ----- DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 90 Average Difference: -0.459 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 94 Average Difference: 0.076 +/- 0.386 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: 1.344 ppm Count: 94 Average Difference: -0.118 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 84 Average Difference: -0.064 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 124.761 -1.151 RESID 2 (A): HA 4.289 4.289 4.814 -0.525 RESID 2 (A): CA 52.690 52.690 51.646 1.044 RESID 2 (A): CB 19.373 19.373 19.852 -0.479 RESID 3 (M): N 119.242 119.242 119.896 -0.654 RESID 3 (M): HA 4.422 4.422 4.764 -0.342 RESID 3 (M): CA 55.333 55.333 54.411 0.922 RESID 3 (M): CB 32.744 32.744 33.479 -0.735 RESID 4 (E): N 122.309 122.309 122.086 0.223 RESID 4 (E): HA 4.300 4.300 4.634 -0.334 RESID 4 (E): CA 56.406 56.406 55.402 1.004 RESID 4 (E): CB 30.722 30.722 30.729 -0.007 RESID 5 (M): N 120.131 120.131 121.213 -1.082 RESID 5 (M): HA 4.911 4.911 4.514 0.397 RESID 5 (M): CA 53.780 53.780 55.660 -1.880 RESID 5 (M): CB 34.203 34.203 33.036 1.167 RESID 6 (E): N 121.438 121.438 122.758 -1.320 RESID 6 (E): HA 4.505 4.505 4.768 -0.263 RESID 6 (E): CA 54.355 54.355 55.162 -0.807 RESID 6 (E): CB 33.034 33.034 30.820 2.214 RESID 7 (Y): N 121.043 121.043 124.929 -3.886 RESID 7 (Y): HA 5.376 5.376 4.920 0.456 RESID 7 (Y): CA 56.096 56.096 57.376 -1.280 RESID 7 (Y): CB 41.311 41.311 39.992 1.319 RESID 8 (E): N 121.986 121.986 123.590 -1.604 RESID 8 (E): HA 4.386 4.386 4.799 -0.413 RESID 8 (E): CA 56.085 56.085 55.180 0.905 RESID 8 (E): CB 33.910 33.910 33.219 0.691 RESID 9 (E): N 125.727 125.727 124.508 1.219 RESID 9 (E): HA 5.138 5.138 5.094 0.044 RESID 9 (E): CA 54.805 54.805 55.600 -0.795 RESID 9 (E): CB 31.112 31.112 30.167 0.945 RESID 10 (I): N 130.210 130.210 128.056 2.154 RESID 10 (I): HA 3.943 3.943 4.481 -0.538 RESID 10 (I): CA 61.192 61.192 60.346 0.847 RESID 10 (I): CB 42.613 42.613 40.770 1.843 RESID 11 (T): N 124.067 124.067 121.802 2.265 RESID 11 (T): HA 5.212 5.212 4.678 0.534 RESID 11 (T): CA 61.750 61.750 61.096 0.654 RESID 11 (T): CB 69.466 69.466 69.412 0.054 RESID 12 (L): N 125.136 125.136 125.406 -0.270 RESID 12 (L): HA 4.706 4.706 4.827 -0.121 RESID 12 (L): CA 52.502 52.502 52.810 -0.308 RESID 12 (L): CB 46.328 46.328 45.760 0.568 RESID 13 (E): N 121.986 121.986 120.187 1.799 RESID 13 (E): HA 4.907 4.907 4.675 0.232 RESID 13 (E): CA 54.265 54.265 55.677 -1.412 RESID 13 (E): CB 30.279 30.279 30.681 -0.402 RESID 14 (R): N 125.922 125.922 125.905 0.017 RESID 14 (R): HA 3.543 3.543 4.250 -0.707 RESID 14 (R): CA 58.078 58.078 55.730 2.348 RESID 14 (R): CB 31.572 31.572 29.872 1.700 RESID 15 (G): N 113.035 113.035 117.636 -4.601 RESID 15 (G): CA 44.108 44.108 46.632 -2.524 RESID 16 (N): N 120.641 120.641 120.349 0.292 RESID 16 (N): HA 4.402 4.402 4.575 -0.173 RESID 16 (N): CA 55.880 55.880 55.162 0.718 RESID 16 (N): CB 38.063 38.063 38.354 -0.291 RESID 17 (S): N 111.943 111.943 114.182 -2.239 RESID 17 (S): HA 4.598 4.598 4.490 0.108 RESID 17 (S): CA 56.829 56.829 58.272 -1.443 RESID 17 (S): CB 63.185 63.185 63.883 -0.698 RESID 18 (G): N 108.890 108.890 109.879 -0.989 RESID 18 (G): CA 44.643 44.643 44.714 -0.071 RESID 19 (L): HA 4.188 4.188 4.308 -0.120 RESID 19 (L): CA 56.420 56.420 55.391 1.029 RESID 19 (L): CB 42.169 42.169 41.991 0.178 RESID 20 (G): N 106.101 106.101 114.828 -8.727 RESID 20 (G): CA 46.362 46.362 44.507 1.855 RESID 21 (F): N 117.144 117.144 117.912 -0.768 RESID 21 (F): HA 5.146 5.146 4.850 0.296 RESID 21 (F): CA 56.321 56.321 55.772 0.549 RESID 21 (F): CB 40.716 40.716 40.507 0.209 RESID 22 (S): N 113.822 113.822 114.987 -1.165 RESID 22 (S): HA 5.765 5.765 4.653 1.112 RESID 22 (S): CA 56.474 56.474 57.547 -1.073 RESID 22 (S): CB 65.095 65.095 65.354 -0.259 RESID 23 (I): N 114.674 114.674 120.435 -5.761 RESID 23 (I): HA 5.746 5.746 4.647 1.099 RESID 23 (I): CA 58.284 58.284 59.465 -1.181 RESID 23 (I): CB 42.679 42.679 39.316 3.362 RESID 24 (A): N 123.084 123.084 128.625 -5.541 RESID 24 (A): HA 5.041 5.041 4.771 0.270 RESID 24 (A): CA 49.567 49.567 51.031 -1.464 RESID 24 (A): CB 23.764 23.764 20.200 3.564 RESID 25 (G): N 106.991 106.991 108.702 -1.711 RESID 25 (G): CA 44.904 44.904 44.175 0.729 RESID 26 (G): N 108.474 108.474 106.463 2.011 RESID 26 (G): CA 43.533 43.533 45.212 -1.679 RESID 27 (T): N 113.603 113.603 114.676 -1.073 RESID 27 (T): HA 3.844 3.844 4.376 -0.532 RESID 27 (T): CA 64.151 64.151 63.581 0.570 RESID 27 (T): CB 67.979 67.979 70.064 -2.086 RESID 28 (D): N 116.979 116.979 120.313 -3.334 RESID 28 (D): HA 4.521 4.521 4.678 -0.157 RESID 28 (D): CA 51.997 51.997 54.694 -2.696 RESID 28 (D): CB 39.198 39.198 41.211 -2.013 RESID 29 (N): N 119.889 119.889 119.502 0.387 RESID 29 (N): HA 4.877 4.877 5.116 -0.239 RESID 29 (N): CA 52.786 52.786 51.575 1.211 RESID 29 (N): CB 41.288 41.288 39.167 2.121 RESID 30 (P): HA 4.588 4.588 4.560 0.028 RESID 30 (P): CA 64.383 64.383 62.689 1.694 RESID 30 (P): CB 31.725 31.725 32.917 -1.192 RESID 31 (H): N 122.889 122.889 117.906 4.983 RESID 31 (H): HA 4.706 4.706 4.725 -0.019 RESID 31 (H): CA 56.079 56.079 57.055 -0.976 RESID 31 (H): CB 30.648 30.648 30.612 0.036 RESID 32 (I): N 115.082 115.082 119.743 -4.661 RESID 32 (I): HA 3.996 3.996 4.422 -0.426 RESID 32 (I): CA 59.065 59.065 61.828 -2.763 RESID 32 (I): CB 40.233 40.233 38.953 1.280 RESID 33 (G): N 114.196 114.196 109.066 5.130 RESID 33 (G): CA 47.208 47.208 45.221 1.987 RESID 34 (D): N 124.358 124.358 120.759 3.599 RESID 34 (D): HA 4.587 4.587 4.802 -0.215 RESID 34 (D): CA 52.616 52.616 53.823 -1.207 RESID 34 (D): CB 40.651 40.651 42.166 -1.515 RESID 35 (D): N 123.575 123.575 122.093 1.482 RESID 35 (D): HA 4.777 4.777 4.953 -0.176 RESID 35 (D): CA 51.535 51.535 51.023 0.513 RESID 35 (D): CB 41.908 41.908 42.314 -0.406 RESID 36 (P): HA 4.494 4.494 4.697 -0.203 RESID 36 (P): CA 63.320 63.320 63.230 0.090 RESID 36 (P): CB 32.945 32.945 32.447 0.498 RESID 37 (S): N 117.452 117.452 114.534 2.918 RESID 37 (S): HA 4.077 4.077 4.532 -0.455 RESID 37 (S): CA 60.109 60.109 57.311 2.798 RESID 37 (S): CB 63.043 63.043 64.196 -1.153 RESID 38 (I): N 123.464 123.464 121.758 1.706 RESID 38 (I): HA 4.678 4.678 4.593 0.085 RESID 38 (I): CA 57.491 57.491 59.449 -1.958 RESID 38 (I): CB 34.905 34.905 36.245 -1.340 RESID 39 (F): N 124.567 124.567 128.366 -3.799 RESID 39 (F): HA 5.342 5.342 4.917 0.425 RESID 39 (F): CA 56.573 56.573 55.449 1.124 RESID 39 (F): CB 44.095 44.095 43.336 0.759 RESID 40 (I): N 119.768 119.768 123.491 -3.723 RESID 40 (I): HA 4.601 4.601 4.205 0.396 RESID 40 (I): CA 60.296 60.296 60.209 0.087 RESID 40 (I): CB 37.033 37.033 37.136 -0.103 RESID 41 (T): N 118.591 118.591 117.580 1.011 RESID 41 (T): HA 4.530 4.530 4.289 0.241 RESID 41 (T): CA 62.101 62.101 62.280 -0.179 RESID 41 (T): CB 68.728 68.728 70.121 -1.393 RESID 42 (K): N 121.511 121.511 123.334 -1.823 RESID 42 (K): HA 4.273 4.273 4.598 -0.325 RESID 42 (K): CA 56.565 56.565 54.775 1.790 RESID 42 (K): CB 36.076 36.076 33.422 2.654 RESID 43 (I): N 126.187 126.187 126.280 -0.093 RESID 43 (I): HA 4.290 4.290 4.372 -0.082 RESID 43 (I): CA 59.922 59.922 58.181 1.741 RESID 43 (I): CB 38.183 38.183 39.202 -1.019 RESID 44 (I): N 128.532 128.532 129.614 -1.082 RESID 44 (I): HA 4.154 4.154 4.355 -0.201 RESID 44 (I): CA 59.019 59.019 59.194 -0.175 RESID 44 (I): CB 38.216 38.216 37.995 0.221 RESID 45 (P): HA 4.181 4.181 4.385 -0.204 RESID 45 (P): CA 64.113 64.113 64.421 -0.308 RESID 45 (P): CB 31.385 31.385 31.882 -0.497 RESID 46 (G): N 111.733 111.733 106.800 4.933 RESID 46 (G): CA 45.363 45.363 44.417 0.946 RESID 47 (G): N 106.686 106.686 108.423 -1.737 RESID 47 (G): CA 44.651 44.651 43.700 0.951 RESID 48 (A): N 120.883 120.883 121.709 -0.826 RESID 48 (A): HA 4.028 4.028 4.335 -0.307 RESID 48 (A): CA 55.583 55.583 54.534 1.049 RESID 48 (A): CB 17.954 17.954 19.198 -1.244 RESID 49 (A): N 119.457 119.457 120.187 -0.730 RESID 49 (A): HA 4.178 4.178 4.141 0.037 RESID 49 (A): CA 54.808 54.808 54.283 0.524 RESID 49 (A): CB 18.874 18.874 18.096 0.778 RESID 50 (A): N 127.017 127.017 119.626 7.391 RESID 50 (A): HA 3.913 3.913 4.391 -0.478 RESID 50 (A): CA 54.904 54.904 53.628 1.276 RESID 50 (A): CB 18.788 18.788 18.810 -0.022 RESID 51 (Q): N 117.131 117.131 117.876 -0.745 RESID 51 (Q): HA 3.901 3.901 4.297 -0.396 RESID 51 (Q): CA 58.538 58.538 58.032 0.506 RESID 51 (Q): CB 28.698 28.698 29.387 -0.689 RESID 52 (D): N 118.091 118.091 118.271 -0.180 RESID 52 (D): HA 4.361 4.361 4.695 -0.334 RESID 52 (D): CA 56.900 56.900 55.439 1.461 RESID 52 (D): CB 43.711 43.711 41.833 1.878 RESID 53 (G): N 102.763 102.763 107.336 -4.573 RESID 53 (G): CA 46.365 46.365 45.187 1.178 RESID 54 (R): N 119.861 119.861 118.423 1.438 RESID 54 (R): HA 4.173 4.173 3.938 0.235 RESID 54 (R): CA 58.375 58.375 56.097 2.277 RESID 54 (R): CB 33.306 33.306 28.155 5.151 RESID 55 (L): N 120.459 120.459 121.082 -0.623 RESID 55 (L): HA 3.768 3.768 4.639 -0.871 RESID 55 (L): CA 55.238 55.238 53.934 1.304 RESID 55 (L): CB 43.340 43.340 43.901 -0.561 RESID 56 (R): N 122.213 122.213 124.852 -2.639 RESID 56 (R): HA 4.440 4.440 4.576 -0.136 RESID 56 (R): CA 53.209 53.209 54.866 -1.657 RESID 56 (R): CB 32.830 32.830 31.994 0.836 RESID 57 (V): N 120.461 120.461 119.447 1.014 RESID 57 (V): HA 3.152 3.152 3.687 -0.535 RESID 57 (V): CA 65.524 65.524 64.949 0.575 RESID 57 (V): CB 31.161 31.161 31.753 -0.592 RESID 58 (N): N 120.800 120.800 114.928 5.872 RESID 58 (N): HA 4.290 4.290 4.663 -0.373 RESID 58 (N): CA 56.348 56.348 53.565 2.783 RESID 58 (N): CB 36.993 36.993 38.413 -1.420 RESID 59 (D): N 122.628 122.628 119.030 3.598 RESID 59 (D): HA 4.553 4.553 4.638 -0.085 RESID 59 (D): CA 56.411 56.411 55.732 0.679 RESID 59 (D): CB 40.700 40.700 42.267 -1.567 RESID 60 (S): N 115.152 115.152 112.865 2.287 RESID 60 (S): HA 5.391 5.391 4.098 1.294 RESID 60 (S): CA 55.105 55.105 59.088 -3.983 RESID 60 (S): CB 65.259 65.259 63.305 1.954 RESID 61 (I): N 123.216 123.216 122.859 0.357 RESID 61 (I): HA 3.908 3.908 4.242 -0.334 RESID 61 (I): CA 61.464 61.464 61.710 -0.246 RESID 61 (I): CB 39.078 39.078 37.845 1.233 RESID 62 (L): N 126.711 126.711 124.938 1.773 RESID 62 (L): HA 4.200 4.200 4.510 -0.310 RESID 62 (L): CA 56.647 56.647 56.453 0.194 RESID 62 (L): CB 43.130 43.130 43.193 -0.063 RESID 63 (F): N 111.486 111.486 116.643 -5.157 RESID 63 (F): HA 5.443 5.443 5.091 0.352 RESID 63 (F): CA 56.125 56.125 56.977 -0.852 RESID 63 (F): CB 44.235 44.235 42.539 1.696 RESID 64 (V): N 120.758 120.758 120.809 -0.051 RESID 64 (V): HA 4.309 4.309 4.722 -0.413 RESID 64 (V): CA 60.564 60.564 60.787 -0.223 RESID 64 (V): CB 33.036 33.036 32.846 0.190 RESID 65 (N): N 126.150 126.150 125.795 0.355 RESID 65 (N): HA 4.225 4.225 4.249 -0.024 RESID 65 (N): CA 56.045 56.045 56.742 -0.697 RESID 65 (N): CB 36.248 36.248 37.781 -1.533 RESID 67 (V): N 124.346 124.346 118.938 5.408 RESID 67 (V): HA 3.817 3.817 4.775 -0.958 RESID 67 (V): CA 63.442 63.442 60.119 3.323 RESID 67 (V): CB 32.045 32.045 34.096 -2.051 RESID 68 (D): N 127.980 127.980 121.758 6.222 RESID 68 (D): HA 3.971 3.971 4.338 -0.367 RESID 68 (D): CA 53.085 53.085 53.521 -0.436 RESID 68 (D): CB 41.169 41.169 40.242 0.927 RESID 69 (V): N 120.432 120.432 118.153 2.279 RESID 69 (V): HA 4.637 4.637 4.105 0.532 RESID 69 (V): CA 58.985 58.985 63.174 -4.189 RESID 69 (V): CB 29.893 29.893 32.611 -2.718 RESID 70 (R): N 122.630 122.630 120.006 2.624 RESID 70 (R): HA 4.132 4.132 3.883 0.249 RESID 70 (R): CA 59.768 59.768 58.605 1.163 RESID 70 (R): CB 30.571 30.571 29.725 0.846 RESID 71 (E): N 120.164 120.164 119.087 1.077 RESID 71 (E): HA 4.293 4.293 4.492 -0.199 RESID 71 (E): CA 54.654 54.654 55.667 -1.013 RESID 71 (E): CB 30.330 30.330 30.550 -0.220 RESID 72 (V): N 118.241 118.241 118.865 -0.624 RESID 72 (V): HA 4.804 4.804 4.609 0.195 RESID 72 (V): CA 58.348 58.348 59.291 -0.943 RESID 72 (V): CB 35.987 35.987 35.473 0.514 RESID 73 (T): N 109.907 109.907 110.696 -0.789 RESID 73 (T): HA 4.311 4.311 4.601 -0.290 RESID 73 (T): CA 61.446 61.446 61.460 -0.014 RESID 73 (T): CB 70.324 70.324 70.726 -0.402 RESID 74 (H): N 122.235 122.235 119.730 2.505 RESID 74 (H): HA 3.882 3.882 4.138 -0.256 RESID 74 (H): CA 61.669 61.669 59.910 1.759 RESID 74 (H): CB 28.523 28.523 28.751 -0.228 RESID 75 (S): N 111.076 111.076 115.862 -4.786 RESID 75 (S): HA 3.962 3.962 3.978 -0.016 RESID 75 (S): CA 61.889 61.889 60.347 1.542 RESID 75 (S): CB 62.708 62.708 62.651 0.057 RESID 76 (A): N 125.241 125.241 122.993 2.248 RESID 76 (A): HA 4.064 4.064 4.307 -0.243 RESID 76 (A): CA 54.996 54.996 53.463 1.533 RESID 76 (A): CB 18.362 18.362 18.513 -0.151 RESID 77 (A): N 123.063 123.063 120.708 2.355 RESID 77 (A): HA 3.800 3.800 4.409 -0.609 RESID 77 (A): CA 55.484 55.484 53.988 1.496 RESID 77 (A): CB 17.982 17.982 19.312 -1.330 RESID 78 (V): N 117.348 117.348 118.373 -1.025 RESID 78 (V): HA 3.116 3.116 3.743 -0.627 RESID 78 (V): CA 67.295 67.295 65.742 1.553 RESID 78 (V): CB 31.696 31.696 31.205 0.491 RESID 79 (E): N 119.021 119.021 119.606 -0.585 RESID 79 (E): HA 3.872 3.872 4.017 -0.145 RESID 79 (E): CA 59.240 59.240 59.273 -0.033 RESID 79 (E): CB 29.089 29.089 29.247 -0.158 RESID 80 (A): N 120.115 120.115 120.516 -0.401 RESID 80 (A): HA 3.968 3.968 4.282 -0.314 RESID 80 (A): CA 54.713 54.713 54.092 0.621 RESID 80 (A): CB 17.056 17.056 18.730 -1.674 RESID 81 (L): N 116.561 116.561 117.050 -0.489 RESID 81 (L): HA 3.801 3.801 4.259 -0.458 RESID 81 (L): CA 58.295 58.295 56.619 1.676 RESID 81 (L): CB 41.622 41.622 42.410 -0.788 RESID 82 (K): N 121.600 121.600 117.361 4.239 RESID 82 (K): HA 3.964 3.964 4.153 -0.189 RESID 82 (K): CA 59.850 59.850 58.568 1.282 RESID 82 (K): CB 32.862 32.862 32.977 -0.115 RESID 83 (E): N 115.395 115.395 118.151 -2.756 RESID 83 (E): HA 4.309 4.309 4.261 0.048 RESID 83 (E): CA 56.126 56.126 57.129 -1.003 RESID 83 (E): CB 28.854 28.854 29.791 -0.938 RESID 84 (A): N 119.693 119.693 121.754 -2.061 RESID 84 (A): HA 4.115 4.115 4.194 -0.079 RESID 84 (A): CA 53.396 53.396 53.626 -0.230 RESID 84 (A): CB 20.526 20.526 18.670 1.856 RESID 85 (G): N 104.439 104.439 105.785 -1.346 RESID 85 (G): CA 43.766 43.766 45.514 -1.748 RESID 86 (S): N 115.110 115.110 112.779 2.331 RESID 86 (S): HA 4.129 4.129 4.550 -0.421 RESID 86 (S): CA 61.282 61.282 58.735 2.547 RESID 86 (S): CB 63.430 63.430 64.376 -0.946 RESID 87 (I): N 120.535 120.535 123.934 -3.399 RESID 87 (I): HA 4.643 4.643 4.764 -0.121 RESID 87 (I): CA 59.954 59.954 59.634 0.320 RESID 87 (I): CB 38.233 38.233 40.489 -2.256 RESID 88 (V): N 127.851 127.851 123.697 4.154 RESID 88 (V): HA 4.258 4.258 4.642 -0.384 RESID 88 (V): CA 61.734 61.734 60.094 1.640 RESID 88 (V): CB 34.214 34.214 34.893 -0.679 RESID 89 (R): N 127.712 127.712 127.520 0.192 RESID 89 (R): HA 4.791 4.791 5.083 -0.292 RESID 89 (R): CA 54.776 54.776 54.993 -0.217 RESID 89 (R): CB 30.802 30.802 32.519 -1.717 RESID 90 (L): N 127.483 127.483 123.197 4.286 RESID 90 (L): HA 5.131 5.131 5.038 0.093 RESID 90 (L): CA 52.914 52.914 53.965 -1.051 RESID 90 (L): CB 44.107 44.107 44.810 -0.703 RESID 91 (Y): N 125.830 125.830 124.719 1.111 RESID 91 (Y): HA 5.349 5.349 5.463 -0.114 RESID 91 (Y): CA 56.951 56.951 55.840 1.111 RESID 91 (Y): CB 40.246 40.246 40.514 -0.268 RESID 92 (V): N 121.091 121.091 121.150 -0.059 RESID 92 (V): HA 5.474 5.474 5.012 0.462 RESID 92 (V): CA 58.412 58.412 58.846 -0.434 RESID 92 (V): CB 35.357 35.357 35.116 0.241 RESID 93 (M): N 118.712 118.712 119.435 -0.723 RESID 93 (M): HA 5.103 5.103 4.699 0.404 RESID 93 (M): CA 53.151 53.151 54.679 -1.528 RESID 93 (M): CB 36.981 36.981 35.197 1.784 RESID 94 (R): N 122.359 122.359 122.532 -0.173 RESID 94 (R): HA 4.840 4.840 4.674 0.166 RESID 94 (R): CA 54.005 54.005 55.114 -1.109 RESID 94 (R): CB 34.135 34.135 34.460 -0.325 RESID 95 (R): N 120.747 120.747 123.571 -2.824 RESID 95 (R): HA 4.616 4.616 4.348 0.268 RESID 95 (R): CA 55.548 55.548 55.404 0.144 RESID 95 (R): CB 30.811 30.811 31.471 -0.660 RESID 96 (K): N 125.436 125.436 125.003 0.433 RESID 96 (K): HA 4.364 4.364 4.434 -0.070 RESID 96 (K): CA 54.511 54.511 55.282 -0.771 RESID 96 (K): CB 32.775 32.775 31.816 0.959 N HA C CA CB H RESID 3 (M): -0.654 -0.342 ----- 0.922 -0.735 ----- RESID 4 (E): 0.223 -0.334 ----- 1.004 -0.007 ----- RESID 5 (M): -1.082 0.397 ----- -1.880 1.167 ----- RESID 6 (E): -1.320 -0.263 ----- -0.807 2.214 ----- RESID 7 (Y): -3.886 0.456 ----- -1.280 1.319 ----- RESID 8 (E): -1.604 -0.413 ----- 0.905 0.691 ----- RESID 9 (E): 1.219 0.044 ----- -0.795 0.945 ----- RESID 10 (I): 2.154 -0.538 ----- 0.847 1.843 ----- RESID 11 (T): 2.265 0.534 ----- 0.654 0.054 ----- RESID 12 (L): -0.270 -0.121 ----- -0.308 0.568 ----- RESID 13 (E): 1.799 0.232 ----- -1.412 -0.402 ----- RESID 14 (R): 0.017 -0.707 ----- 2.348 1.700 ----- RESID 15 (G): -4.601 ----- ----- -2.524 ----- ----- RESID 16 (N): 0.292 -0.173 ----- 0.718 -0.291 ----- RESID 17 (S): -2.239 0.108 ----- -1.443 -0.698 ----- RESID 18 (G): -0.989 ----- ----- -0.071 ----- ----- RESID 19 (L): ----- -0.120 ----- 1.029 0.178 ----- RESID 20 (G): -8.727 ----- ----- 1.855 ----- ----- RESID 21 (F): -0.768 0.296 ----- 0.549 0.209 ----- RESID 22 (S): -1.165 1.112 ----- -1.073 -0.259 ----- RESID 23 (I): -5.761 1.099 ----- -1.181 3.362 ----- RESID 24 (A): -5.541 0.270 ----- -1.464 3.564 ----- RESID 25 (G): -1.711 ----- ----- 0.729 ----- ----- RESID 26 (G): 2.011 ----- ----- -1.679 ----- ----- RESID 27 (T): -1.073 -0.532 ----- 0.570 -2.086 ----- RESID 28 (D): -3.334 -0.157 ----- -2.696 -2.013 ----- RESID 29 (N): 0.387 -0.239 ----- 1.211 2.121 ----- RESID 30 (P): ----- 0.028 ----- 1.694 -1.192 ----- RESID 31 (H): 4.983 -0.019 ----- -0.976 0.036 ----- RESID 32 (I): -4.661 -0.426 ----- -2.763 1.280 ----- RESID 33 (G): 5.130 ----- ----- 1.987 ----- ----- RESID 34 (D): 3.599 -0.215 ----- -1.207 -1.515 ----- RESID 35 (D): 1.482 -0.176 ----- 0.513 -0.406 ----- RESID 36 (P): ----- -0.203 ----- 0.090 0.498 ----- RESID 37 (S): 2.918 -0.455 ----- 2.798 -1.153 ----- RESID 38 (I): 1.706 0.085 ----- -1.958 -1.340 ----- RESID 39 (F): -3.799 0.425 ----- 1.124 0.759 ----- RESID 40 (I): -3.723 0.396 ----- 0.087 -0.103 ----- RESID 41 (T): 1.011 0.241 ----- -0.179 -1.393 ----- RESID 42 (K): -1.823 -0.325 ----- 1.790 2.654 ----- RESID 43 (I): -0.093 -0.082 ----- 1.741 -1.019 ----- RESID 44 (I): -1.082 -0.201 ----- -0.175 0.221 ----- RESID 45 (P): ----- -0.204 ----- -0.308 -0.497 ----- RESID 46 (G): 4.933 ----- ----- 0.946 ----- ----- RESID 47 (G): -1.737 ----- ----- 0.951 ----- ----- RESID 48 (A): -0.826 -0.307 ----- 1.049 -1.244 ----- RESID 49 (A): -0.730 0.037 ----- 0.524 0.778 ----- RESID 50 (A): 7.391 -0.478 ----- 1.276 -0.022 ----- RESID 51 (Q): -0.745 -0.396 ----- 0.506 -0.689 ----- RESID 52 (D): -0.180 -0.334 ----- 1.461 1.878 ----- RESID 53 (G): -4.573 ----- ----- 1.178 ----- ----- RESID 54 (R): 1.438 0.235 ----- 2.277 5.151 ----- RESID 55 (L): -0.623 -0.871 ----- 1.304 -0.561 ----- RESID 56 (R): -2.639 -0.136 ----- -1.657 0.836 ----- RESID 57 (V): 1.014 -0.535 ----- 0.575 -0.592 ----- RESID 58 (N): 5.872 -0.373 ----- 2.783 -1.420 ----- RESID 59 (D): 3.598 -0.085 ----- 0.679 -1.567 ----- RESID 60 (S): 2.287 1.294 ----- -3.983 1.954 ----- RESID 61 (I): 0.357 -0.334 ----- -0.246 1.233 ----- RESID 62 (L): 1.773 -0.310 ----- 0.194 -0.063 ----- RESID 63 (F): -5.157 0.352 ----- -0.852 1.696 ----- RESID 64 (V): -0.051 -0.413 ----- -0.223 0.190 ----- RESID 65 (N): 0.355 -0.024 ----- -0.697 -1.533 ----- RESID 67 (V): 5.408 -0.958 ----- 3.323 -2.051 ----- RESID 68 (D): 6.222 -0.367 ----- -0.436 0.927 ----- RESID 69 (V): 2.279 0.532 ----- -4.189 -2.718 ----- RESID 70 (R): 2.624 0.249 ----- 1.163 0.846 ----- RESID 71 (E): 1.077 -0.199 ----- -1.013 -0.220 ----- RESID 72 (V): -0.624 0.195 ----- -0.943 0.514 ----- RESID 73 (T): -0.789 -0.290 ----- -0.014 -0.402 ----- RESID 74 (H): 2.505 -0.256 ----- 1.759 -0.228 ----- RESID 75 (S): -4.786 -0.016 ----- 1.542 0.057 ----- RESID 76 (A): 2.248 -0.243 ----- 1.533 -0.151 ----- RESID 77 (A): 2.355 -0.609 ----- 1.496 -1.330 ----- RESID 78 (V): -1.025 -0.627 ----- 1.553 0.491 ----- RESID 79 (E): -0.585 -0.145 ----- -0.033 -0.158 ----- RESID 80 (A): -0.401 -0.314 ----- 0.621 -1.674 ----- RESID 81 (L): -0.489 -0.458 ----- 1.676 -0.788 ----- RESID 82 (K): 4.239 -0.189 ----- 1.282 -0.115 ----- RESID 83 (E): -2.756 0.048 ----- -1.003 -0.938 ----- RESID 84 (A): -2.061 -0.079 ----- -0.230 1.856 ----- RESID 85 (G): -1.346 ----- ----- -1.748 ----- ----- RESID 86 (S): 2.331 -0.421 ----- 2.547 -0.946 ----- RESID 87 (I): -3.399 -0.121 ----- 0.320 -2.256 ----- RESID 88 (V): 4.154 -0.384 ----- 1.640 -0.679 ----- RESID 89 (R): 0.192 -0.292 ----- -0.217 -1.717 ----- RESID 90 (L): 4.286 0.093 ----- -1.051 -0.703 ----- RESID 91 (Y): 1.111 -0.114 ----- 1.111 -0.268 ----- RESID 92 (V): -0.059 0.462 ----- -0.434 0.241 ----- RESID 93 (M): -0.723 0.404 ----- -1.528 1.784 ----- RESID 94 (R): -0.173 0.166 ----- -1.109 -0.325 ----- RESID 95 (R): -2.824 0.268 ----- 0.144 -0.660 ----- RESID 96 (K): 0.433 -0.070 ----- -0.771 0.959 ----- DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 90 Average Difference: -0.015 +/- 2.950 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 94 Average Difference: 0.087 +/- 0.407 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: 1.458 ppm Count: 94 Average Difference: -0.160 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 84 Average Difference: -0.062 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 128.197 -4.587 RESID 2 (A): HA 4.289 4.289 4.809 -0.520 RESID 2 (A): CA 52.690 52.690 51.591 1.099 RESID 2 (A): CB 19.373 19.373 20.183 -0.810 RESID 3 (M): N 119.242 119.242 122.991 -3.749 RESID 3 (M): HA 4.422 4.422 4.701 -0.279 RESID 3 (M): CA 55.333 55.333 55.097 0.236 RESID 3 (M): CB 32.744 32.744 34.020 -1.276 RESID 4 (E): N 122.309 122.309 122.836 -0.527 RESID 4 (E): HA 4.300 4.300 4.552 -0.252 RESID 4 (E): CA 56.406 56.406 55.450 0.956 RESID 4 (E): CB 30.722 30.722 31.073 -0.351 RESID 5 (M): N 120.131 120.131 120.236 -0.105 RESID 5 (M): HA 4.911 4.911 4.451 0.460 RESID 5 (M): CA 53.780 53.780 55.314 -1.534 RESID 5 (M): CB 34.203 34.203 32.777 1.426 RESID 6 (E): N 121.438 121.438 121.311 0.127 RESID 6 (E): HA 4.505 4.505 4.745 -0.240 RESID 6 (E): CA 54.355 54.355 55.419 -1.064 RESID 6 (E): CB 33.034 33.034 30.611 2.422 RESID 7 (Y): N 121.043 121.043 124.019 -2.976 RESID 7 (Y): HA 5.376 5.376 5.024 0.352 RESID 7 (Y): CA 56.096 56.096 56.998 -0.902 RESID 7 (Y): CB 41.311 41.311 40.541 0.770 RESID 8 (E): N 121.986 121.986 123.103 -1.117 RESID 8 (E): HA 4.386 4.386 4.813 -0.427 RESID 8 (E): CA 56.085 56.085 55.146 0.939 RESID 8 (E): CB 33.910 33.910 33.482 0.428 RESID 9 (E): N 125.727 125.727 124.158 1.569 RESID 9 (E): HA 5.138 5.138 5.123 0.015 RESID 9 (E): CA 54.805 54.805 55.617 -0.812 RESID 9 (E): CB 31.112 31.112 30.176 0.936 RESID 10 (I): N 130.210 130.210 127.506 2.704 RESID 10 (I): HA 3.943 3.943 4.499 -0.556 RESID 10 (I): CA 61.192 61.192 60.334 0.858 RESID 10 (I): CB 42.613 42.613 41.247 1.366 RESID 11 (T): N 124.067 124.067 119.694 4.373 RESID 11 (T): HA 5.212 5.212 4.656 0.556 RESID 11 (T): CA 61.750 61.750 61.399 0.351 RESID 11 (T): CB 69.466 69.466 69.746 -0.280 RESID 12 (L): N 125.136 125.136 124.324 0.812 RESID 12 (L): HA 4.706 4.706 4.838 -0.132 RESID 12 (L): CA 52.502 52.502 53.731 -1.229 RESID 12 (L): CB 46.328 46.328 45.792 0.536 RESID 13 (E): N 121.986 121.986 120.855 1.131 RESID 13 (E): HA 4.907 4.907 4.933 -0.026 RESID 13 (E): CA 54.265 54.265 55.205 -0.940 RESID 13 (E): CB 30.279 30.279 30.885 -0.606 RESID 14 (R): N 125.922 125.922 125.550 0.372 RESID 14 (R): HA 3.543 3.543 4.374 -0.831 RESID 14 (R): CA 58.078 58.078 55.161 2.917 RESID 14 (R): CB 31.572 31.572 30.417 1.155 RESID 15 (G): N 113.035 113.035 115.911 -2.876 RESID 15 (G): CA 44.108 44.108 45.728 -1.620 RESID 16 (N): N 120.641 120.641 118.196 2.445 RESID 16 (N): HA 4.402 4.402 4.679 -0.277 RESID 16 (N): CA 55.880 55.880 54.452 1.429 RESID 16 (N): CB 38.063 38.063 39.072 -1.008 RESID 17 (S): N 111.943 111.943 114.190 -2.247 RESID 17 (S): HA 4.598 4.598 4.573 0.025 RESID 17 (S): CA 56.829 56.829 58.754 -1.925 RESID 17 (S): CB 63.185 63.185 64.309 -1.124 RESID 18 (G): N 108.890 108.890 109.378 -0.488 RESID 18 (G): CA 44.643 44.643 44.655 -0.012 RESID 19 (L): HA 4.188 4.188 4.052 0.136 RESID 19 (L): CA 56.420 56.420 54.719 1.701 RESID 19 (L): CB 42.169 42.169 41.437 0.732 RESID 20 (G): N 106.101 106.101 112.594 -6.493 RESID 20 (G): CA 46.362 46.362 44.733 1.629 RESID 21 (F): N 117.144 117.144 117.803 -0.659 RESID 21 (F): HA 5.146 5.146 4.921 0.225 RESID 21 (F): CA 56.321 56.321 56.202 0.119 RESID 21 (F): CB 40.716 40.716 41.174 -0.458 RESID 22 (S): N 113.822 113.822 115.681 -1.859 RESID 22 (S): HA 5.765 5.765 4.778 0.987 RESID 22 (S): CA 56.474 56.474 57.329 -0.855 RESID 22 (S): CB 65.095 65.095 66.029 -0.934 RESID 23 (I): N 114.674 114.674 119.974 -5.300 RESID 23 (I): HA 5.746 5.746 4.719 1.027 RESID 23 (I): CA 58.284 58.284 59.466 -1.182 RESID 23 (I): CB 42.679 42.679 38.873 3.805 RESID 24 (A): N 123.084 123.084 128.824 -5.740 RESID 24 (A): HA 5.041 5.041 4.794 0.247 RESID 24 (A): CA 49.567 49.567 50.954 -1.387 RESID 24 (A): CB 23.764 23.764 20.387 3.377 RESID 25 (G): N 106.991 106.991 108.719 -1.728 RESID 25 (G): CA 44.904 44.904 44.450 0.454 RESID 26 (G): N 108.474 108.474 105.622 2.852 RESID 26 (G): CA 43.533 43.533 45.309 -1.776 RESID 27 (T): N 113.603 113.603 111.985 1.618 RESID 27 (T): HA 3.844 3.844 4.717 -0.873 RESID 27 (T): CA 64.151 64.151 62.793 1.358 RESID 27 (T): CB 67.979 67.979 70.275 -2.296 RESID 28 (D): N 116.979 116.979 120.158 -3.179 RESID 28 (D): HA 4.521 4.521 4.679 -0.158 RESID 28 (D): CA 51.997 51.997 54.535 -2.538 RESID 28 (D): CB 39.198 39.198 41.591 -2.393 RESID 29 (N): N 119.889 119.889 119.466 0.423 RESID 29 (N): HA 4.877 4.877 5.023 -0.146 RESID 29 (N): CA 52.786 52.786 50.963 1.823 RESID 29 (N): CB 41.288 41.288 39.700 1.588 RESID 30 (P): HA 4.588 4.588 4.604 -0.016 RESID 30 (P): CA 64.383 64.383 63.184 1.199 RESID 30 (P): CB 31.725 31.725 32.481 -0.756 RESID 31 (H): N 122.889 122.889 121.506 1.383 RESID 31 (H): HA 4.706 4.706 4.489 0.217 RESID 31 (H): CA 56.079 56.079 57.898 -1.819 RESID 31 (H): CB 30.648 30.648 31.506 -0.858 RESID 32 (I): N 115.082 115.082 115.694 -0.612 RESID 32 (I): HA 3.996 3.996 4.419 -0.423 RESID 32 (I): CA 59.065 59.065 60.844 -1.779 RESID 32 (I): CB 40.233 40.233 38.753 1.480 RESID 33 (G): N 114.196 114.196 107.378 6.818 RESID 33 (G): CA 47.208 47.208 45.660 1.548 RESID 34 (D): N 124.358 124.358 120.106 4.252 RESID 34 (D): HA 4.587 4.587 4.532 0.055 RESID 34 (D): CA 52.616 52.616 55.044 -2.428 RESID 34 (D): CB 40.651 40.651 40.024 0.627 RESID 35 (D): N 123.575 123.575 120.568 3.007 RESID 35 (D): HA 4.777 4.777 4.758 0.019 RESID 35 (D): CA 51.535 51.535 53.758 -2.223 RESID 35 (D): CB 41.908 41.908 42.285 -0.377 RESID 36 (P): HA 4.494 4.494 4.500 -0.006 RESID 36 (P): CA 63.320 63.320 63.644 -0.324 RESID 36 (P): CB 32.945 32.945 32.406 0.539 RESID 37 (S): N 117.452 117.452 113.986 3.466 RESID 37 (S): HA 4.077 4.077 4.478 -0.401 RESID 37 (S): CA 60.109 60.109 56.947 3.162 RESID 37 (S): CB 63.043 63.043 64.794 -1.751 RESID 38 (I): N 123.464 123.464 120.285 3.179 RESID 38 (I): HA 4.678 4.678 4.382 0.296 RESID 38 (I): CA 57.491 57.491 59.154 -1.663 RESID 38 (I): CB 34.905 34.905 36.558 -1.653 RESID 39 (F): N 124.567 124.567 124.950 -0.383 RESID 39 (F): HA 5.342 5.342 4.815 0.527 RESID 39 (F): CA 56.573 56.573 55.917 0.656 RESID 39 (F): CB 44.095 44.095 43.158 0.937 RESID 40 (I): N 119.768 119.768 119.277 0.491 RESID 40 (I): HA 4.601 4.601 4.435 0.166 RESID 40 (I): CA 60.296 60.296 60.230 0.067 RESID 40 (I): CB 37.033 37.033 37.113 -0.080 RESID 41 (T): N 118.591 118.591 115.320 3.271 RESID 41 (T): HA 4.530 4.530 4.514 0.016 RESID 41 (T): CA 62.101 62.101 61.762 0.339 RESID 41 (T): CB 68.728 68.728 70.936 -2.208 RESID 42 (K): N 121.511 121.511 123.385 -1.874 RESID 42 (K): HA 4.273 4.273 4.658 -0.385 RESID 42 (K): CA 56.565 56.565 55.636 0.929 RESID 42 (K): CB 36.076 36.076 34.839 1.237 RESID 43 (I): N 126.187 126.187 124.135 2.052 RESID 43 (I): HA 4.290 4.290 4.462 -0.172 RESID 43 (I): CA 59.922 59.922 58.195 1.727 RESID 43 (I): CB 38.183 38.183 39.582 -1.399 RESID 44 (I): N 128.532 128.532 129.301 -0.769 RESID 44 (I): HA 4.154 4.154 4.402 -0.248 RESID 44 (I): CA 59.019 59.019 59.028 -0.009 RESID 44 (I): CB 38.216 38.216 37.970 0.246 RESID 45 (P): HA 4.181 4.181 4.385 -0.204 RESID 45 (P): CA 64.113 64.113 64.434 -0.322 RESID 45 (P): CB 31.385 31.385 31.898 -0.513 RESID 46 (G): N 111.733 111.733 106.977 4.756 RESID 46 (G): CA 45.363 45.363 44.838 0.525 RESID 47 (G): N 106.686 106.686 108.742 -2.056 RESID 47 (G): CA 44.651 44.651 43.825 0.826 RESID 48 (A): N 120.883 120.883 121.956 -1.073 RESID 48 (A): HA 4.028 4.028 4.287 -0.259 RESID 48 (A): CA 55.583 55.583 54.334 1.250 RESID 48 (A): CB 17.954 17.954 18.843 -0.889 RESID 49 (A): N 119.457 119.457 120.146 -0.689 RESID 49 (A): HA 4.178 4.178 4.042 0.136 RESID 49 (A): CA 54.808 54.808 54.256 0.552 RESID 49 (A): CB 18.874 18.874 18.085 0.789 RESID 50 (A): N 127.017 127.017 119.832 7.185 RESID 50 (A): HA 3.913 3.913 4.412 -0.498 RESID 50 (A): CA 54.904 54.904 53.724 1.180 RESID 50 (A): CB 18.788 18.788 18.780 0.008 RESID 51 (Q): N 117.131 117.131 117.972 -0.841 RESID 51 (Q): HA 3.901 3.901 4.293 -0.392 RESID 51 (Q): CA 58.538 58.538 57.975 0.563 RESID 51 (Q): CB 28.698 28.698 29.422 -0.723 RESID 52 (D): N 118.091 118.091 119.371 -1.280 RESID 52 (D): HA 4.361 4.361 4.629 -0.268 RESID 52 (D): CA 56.900 56.900 55.701 1.199 RESID 52 (D): CB 43.711 43.711 41.237 2.474 RESID 53 (G): N 102.763 102.763 107.495 -4.732 RESID 53 (G): CA 46.365 46.365 45.435 0.930 RESID 54 (R): N 119.861 119.861 117.424 2.437 RESID 54 (R): HA 4.173 4.173 4.023 0.150 RESID 54 (R): CA 58.375 58.375 55.992 2.383 RESID 54 (R): CB 33.306 33.306 27.418 5.888 RESID 55 (L): N 120.459 120.459 121.314 -0.855 RESID 55 (L): HA 3.768 3.768 4.660 -0.892 RESID 55 (L): CA 55.238 55.238 54.038 1.200 RESID 55 (L): CB 43.340 43.340 44.188 -0.848 RESID 56 (R): N 122.213 122.213 125.015 -2.802 RESID 56 (R): HA 4.440 4.440 4.548 -0.108 RESID 56 (R): CA 53.209 53.209 55.109 -1.900 RESID 56 (R): CB 32.830 32.830 31.941 0.889 RESID 57 (V): N 120.461 120.461 122.251 -1.790 RESID 57 (V): HA 3.152 3.152 3.823 -0.671 RESID 57 (V): CA 65.524 65.524 64.871 0.653 RESID 57 (V): CB 31.161 31.161 32.200 -1.039 RESID 58 (N): N 120.800 120.800 113.431 7.369 RESID 58 (N): HA 4.290 4.290 4.668 -0.378 RESID 58 (N): CA 56.348 56.348 53.480 2.869 RESID 58 (N): CB 36.993 36.993 38.193 -1.200 RESID 59 (D): N 122.628 122.628 118.863 3.765 RESID 59 (D): HA 4.553 4.553 4.663 -0.110 RESID 59 (D): CA 56.411 56.411 55.569 0.842 RESID 59 (D): CB 40.700 40.700 42.122 -1.422 RESID 60 (S): N 115.152 115.152 112.375 2.777 RESID 60 (S): HA 5.391 5.391 4.122 1.269 RESID 60 (S): CA 55.105 55.105 58.286 -3.181 RESID 60 (S): CB 65.259 65.259 63.408 1.851 RESID 61 (I): N 123.216 123.216 125.082 -1.866 RESID 61 (I): HA 3.908 3.908 4.215 -0.307 RESID 61 (I): CA 61.464 61.464 61.822 -0.358 RESID 61 (I): CB 39.078 39.078 38.062 1.016 RESID 62 (L): N 126.711 126.711 124.911 1.800 RESID 62 (L): HA 4.200 4.200 4.502 -0.302 RESID 62 (L): CA 56.647 56.647 56.201 0.446 RESID 62 (L): CB 43.130 43.130 43.238 -0.108 RESID 63 (F): N 111.486 111.486 117.126 -5.640 RESID 63 (F): HA 5.443 5.443 5.150 0.293 RESID 63 (F): CA 56.125 56.125 56.941 -0.817 RESID 63 (F): CB 44.235 44.235 42.635 1.600 RESID 64 (V): N 120.758 120.758 115.731 5.027 RESID 64 (V): HA 4.309 4.309 4.908 -0.599 RESID 64 (V): CA 60.564 60.564 60.259 0.305 RESID 64 (V): CB 33.036 33.036 34.233 -1.197 RESID 65 (N): N 126.150 126.150 122.820 3.330 RESID 65 (N): HA 4.225 4.225 4.407 -0.182 RESID 65 (N): CA 56.045 56.045 56.701 -0.656 RESID 65 (N): CB 36.248 36.248 37.521 -1.273 RESID 67 (V): N 124.346 124.346 118.819 5.527 RESID 67 (V): HA 3.817 3.817 4.754 -0.937 RESID 67 (V): CA 63.442 63.442 60.303 3.139 RESID 67 (V): CB 32.045 32.045 34.104 -2.059 RESID 68 (D): N 127.980 127.980 123.847 4.133 RESID 68 (D): HA 3.971 3.971 4.429 -0.458 RESID 68 (D): CA 53.085 53.085 53.991 -0.906 RESID 68 (D): CB 41.169 41.169 41.715 -0.546 RESID 69 (V): N 120.432 120.432 121.484 -1.052 RESID 69 (V): HA 4.637 4.637 4.235 0.402 RESID 69 (V): CA 58.985 58.985 62.387 -3.402 RESID 69 (V): CB 29.893 29.893 32.952 -3.058 RESID 70 (R): N 122.630 122.630 119.660 2.970 RESID 70 (R): HA 4.132 4.132 3.896 0.236 RESID 70 (R): CA 59.768 59.768 58.243 1.525 RESID 70 (R): CB 30.571 30.571 29.656 0.915 RESID 71 (E): N 120.164 120.164 120.091 0.073 RESID 71 (E): HA 4.293 4.293 4.514 -0.221 RESID 71 (E): CA 54.654 54.654 55.703 -1.049 RESID 71 (E): CB 30.330 30.330 30.803 -0.473 RESID 72 (V): N 118.241 118.241 119.167 -0.926 RESID 72 (V): HA 4.804 4.804 4.582 0.222 RESID 72 (V): CA 58.348 58.348 59.957 -1.609 RESID 72 (V): CB 35.987 35.987 35.607 0.380 RESID 73 (T): N 109.907 109.907 109.952 -0.045 RESID 73 (T): HA 4.311 4.311 4.712 -0.401 RESID 73 (T): CA 61.446 61.446 60.612 0.834 RESID 73 (T): CB 70.324 70.324 70.715 -0.391 RESID 74 (H): N 122.235 122.235 118.784 3.451 RESID 74 (H): HA 3.882 3.882 4.178 -0.296 RESID 74 (H): CA 61.669 61.669 59.373 2.296 RESID 74 (H): CB 28.523 28.523 28.900 -0.377 RESID 75 (S): N 111.076 111.076 116.739 -5.663 RESID 75 (S): HA 3.962 3.962 4.013 -0.051 RESID 75 (S): CA 61.889 61.889 60.654 1.235 RESID 75 (S): CB 62.708 62.708 62.669 0.039 RESID 76 (A): N 125.241 125.241 121.540 3.701 RESID 76 (A): HA 4.064 4.064 4.215 -0.151 RESID 76 (A): CA 54.996 54.996 53.877 1.119 RESID 76 (A): CB 18.362 18.362 18.465 -0.103 RESID 77 (A): N 123.063 123.063 120.258 2.805 RESID 77 (A): HA 3.800 3.800 4.374 -0.574 RESID 77 (A): CA 55.484 55.484 53.893 1.591 RESID 77 (A): CB 17.982 17.982 19.190 -1.208 RESID 78 (V): N 117.348 117.348 118.578 -1.230 RESID 78 (V): HA 3.116 3.116 3.756 -0.640 RESID 78 (V): CA 67.295 67.295 66.227 1.068 RESID 78 (V): CB 31.696 31.696 31.881 -0.185 RESID 79 (E): N 119.021 119.021 119.676 -0.655 RESID 79 (E): HA 3.872 3.872 3.974 -0.102 RESID 79 (E): CA 59.240 59.240 59.406 -0.166 RESID 79 (E): CB 29.089 29.089 29.242 -0.153 RESID 80 (A): N 120.115 120.115 120.606 -0.491 RESID 80 (A): HA 3.968 3.968 4.241 -0.273 RESID 80 (A): CA 54.713 54.713 54.289 0.424 RESID 80 (A): CB 17.056 17.056 18.633 -1.577 RESID 81 (L): N 116.561 116.561 115.703 0.858 RESID 81 (L): HA 3.801 3.801 4.317 -0.516 RESID 81 (L): CA 58.295 58.295 56.171 2.124 RESID 81 (L): CB 41.622 41.622 42.299 -0.677 RESID 82 (K): N 121.600 121.600 117.371 4.229 RESID 82 (K): HA 3.964 3.964 4.268 -0.304 RESID 82 (K): CA 59.850 59.850 57.782 2.068 RESID 82 (K): CB 32.862 32.862 32.791 0.071 RESID 83 (E): N 115.395 115.395 118.270 -2.875 RESID 83 (E): HA 4.309 4.309 4.284 0.025 RESID 83 (E): CA 56.126 56.126 57.135 -1.009 RESID 83 (E): CB 28.854 28.854 29.821 -0.967 RESID 84 (A): N 119.693 119.693 121.579 -1.886 RESID 84 (A): HA 4.115 4.115 4.225 -0.110 RESID 84 (A): CA 53.396 53.396 53.347 0.049 RESID 84 (A): CB 20.526 20.526 18.755 1.771 RESID 85 (G): N 104.439 104.439 106.013 -1.574 RESID 85 (G): CA 43.766 43.766 45.359 -1.593 RESID 86 (S): N 115.110 115.110 113.907 1.203 RESID 86 (S): HA 4.129 4.129 4.564 -0.435 RESID 86 (S): CA 61.282 61.282 58.517 2.765 RESID 86 (S): CB 63.430 63.430 64.539 -1.109 RESID 87 (I): N 120.535 120.535 123.571 -3.036 RESID 87 (I): HA 4.643 4.643 4.818 -0.175 RESID 87 (I): CA 59.954 59.954 58.990 0.964 RESID 87 (I): CB 38.233 38.233 39.334 -1.101 RESID 88 (V): N 127.851 127.851 122.462 5.389 RESID 88 (V): HA 4.258 4.258 4.661 -0.403 RESID 88 (V): CA 61.734 61.734 60.542 1.192 RESID 88 (V): CB 34.214 34.214 34.556 -0.342 RESID 89 (R): N 127.712 127.712 125.622 2.090 RESID 89 (R): HA 4.791 4.791 5.072 -0.281 RESID 89 (R): CA 54.776 54.776 54.322 0.454 RESID 89 (R): CB 30.802 30.802 30.795 0.007 RESID 90 (L): N 127.483 127.483 122.305 5.178 RESID 90 (L): HA 5.131 5.131 4.917 0.214 RESID 90 (L): CA 52.914 52.914 53.973 -1.059 RESID 90 (L): CB 44.107 44.107 43.587 0.520 RESID 91 (Y): N 125.830 125.830 125.661 0.169 RESID 91 (Y): HA 5.349 5.349 5.485 -0.136 RESID 91 (Y): CA 56.951 56.951 55.569 1.382 RESID 91 (Y): CB 40.246 40.246 40.677 -0.431 RESID 92 (V): N 121.091 121.091 122.266 -1.175 RESID 92 (V): HA 5.474 5.474 4.923 0.551 RESID 92 (V): CA 58.412 58.412 58.868 -0.457 RESID 92 (V): CB 35.357 35.357 35.156 0.201 RESID 93 (M): N 118.712 118.712 119.200 -0.488 RESID 93 (M): HA 5.103 5.103 4.634 0.469 RESID 93 (M): CA 53.151 53.151 54.388 -1.236 RESID 93 (M): CB 36.981 36.981 34.850 2.131 RESID 94 (R): N 122.359 122.359 124.699 -2.340 RESID 94 (R): HA 4.840 4.840 4.654 0.186 RESID 94 (R): CA 54.005 54.005 54.450 -0.445 RESID 94 (R): CB 34.135 34.135 33.715 0.420 RESID 95 (R): N 120.747 120.747 124.221 -3.474 RESID 95 (R): HA 4.616 4.616 4.414 0.202 RESID 95 (R): CA 55.548 55.548 55.519 0.029 RESID 95 (R): CB 30.811 30.811 31.391 -0.580 RESID 96 (K): N 125.436 125.436 125.525 -0.089 RESID 96 (K): HA 4.364 4.364 4.386 -0.022 RESID 96 (K): CA 54.511 54.511 55.180 -0.669 RESID 96 (K): CB 32.775 32.775 31.391 1.384 N HA C CA CB H RESID 3 (M): -3.749 -0.279 ----- 0.236 -1.276 ----- RESID 4 (E): -0.527 -0.252 ----- 0.956 -0.351 ----- RESID 5 (M): -0.105 0.460 ----- -1.534 1.426 ----- RESID 6 (E): 0.127 -0.240 ----- -1.064 2.422 ----- RESID 7 (Y): -2.976 0.352 ----- -0.902 0.770 ----- RESID 8 (E): -1.117 -0.427 ----- 0.939 0.428 ----- RESID 9 (E): 1.569 0.015 ----- -0.812 0.936 ----- RESID 10 (I): 2.704 -0.556 ----- 0.858 1.366 ----- RESID 11 (T): 4.373 0.556 ----- 0.351 -0.280 ----- RESID 12 (L): 0.812 -0.132 ----- -1.229 0.536 ----- RESID 13 (E): 1.131 -0.026 ----- -0.940 -0.606 ----- RESID 14 (R): 0.372 -0.831 ----- 2.917 1.155 ----- RESID 15 (G): -2.876 ----- ----- -1.620 ----- ----- RESID 16 (N): 2.445 -0.277 ----- 1.429 -1.008 ----- RESID 17 (S): -2.247 0.025 ----- -1.925 -1.124 ----- RESID 18 (G): -0.488 ----- ----- -0.012 ----- ----- RESID 19 (L): ----- 0.136 ----- 1.701 0.732 ----- RESID 20 (G): -6.493 ----- ----- 1.629 ----- ----- RESID 21 (F): -0.659 0.225 ----- 0.119 -0.458 ----- RESID 22 (S): -1.859 0.987 ----- -0.855 -0.934 ----- RESID 23 (I): -5.300 1.027 ----- -1.182 3.805 ----- RESID 24 (A): -5.740 0.247 ----- -1.387 3.377 ----- RESID 25 (G): -1.728 ----- ----- 0.454 ----- ----- RESID 26 (G): 2.852 ----- ----- -1.776 ----- ----- RESID 27 (T): 1.618 -0.873 ----- 1.358 -2.296 ----- RESID 28 (D): -3.179 -0.158 ----- -2.538 -2.393 ----- RESID 29 (N): 0.423 -0.146 ----- 1.823 1.588 ----- RESID 30 (P): ----- -0.016 ----- 1.199 -0.756 ----- RESID 31 (H): 1.383 0.217 ----- -1.819 -0.858 ----- RESID 32 (I): -0.612 -0.423 ----- -1.779 1.480 ----- RESID 33 (G): 6.818 ----- ----- 1.548 ----- ----- RESID 34 (D): 4.252 0.055 ----- -2.428 0.627 ----- RESID 35 (D): 3.007 0.019 ----- -2.223 -0.377 ----- RESID 36 (P): ----- -0.006 ----- -0.324 0.539 ----- RESID 37 (S): 3.466 -0.401 ----- 3.162 -1.751 ----- RESID 38 (I): 3.179 0.296 ----- -1.663 -1.653 ----- RESID 39 (F): -0.383 0.527 ----- 0.656 0.937 ----- RESID 40 (I): 0.491 0.166 ----- 0.067 -0.080 ----- RESID 41 (T): 3.271 0.016 ----- 0.339 -2.208 ----- RESID 42 (K): -1.874 -0.385 ----- 0.929 1.237 ----- RESID 43 (I): 2.052 -0.172 ----- 1.727 -1.399 ----- RESID 44 (I): -0.769 -0.248 ----- -0.009 0.246 ----- RESID 45 (P): ----- -0.204 ----- -0.322 -0.513 ----- RESID 46 (G): 4.756 ----- ----- 0.525 ----- ----- RESID 47 (G): -2.056 ----- ----- 0.826 ----- ----- RESID 48 (A): -1.073 -0.259 ----- 1.250 -0.889 ----- RESID 49 (A): -0.689 0.136 ----- 0.552 0.789 ----- RESID 50 (A): 7.185 -0.498 ----- 1.180 0.008 ----- RESID 51 (Q): -0.841 -0.392 ----- 0.563 -0.723 ----- RESID 52 (D): -1.280 -0.268 ----- 1.199 2.474 ----- RESID 53 (G): -4.732 ----- ----- 0.930 ----- ----- RESID 54 (R): 2.437 0.150 ----- 2.383 5.888 ----- RESID 55 (L): -0.855 -0.892 ----- 1.200 -0.848 ----- RESID 56 (R): -2.802 -0.108 ----- -1.900 0.889 ----- RESID 57 (V): -1.790 -0.671 ----- 0.653 -1.039 ----- RESID 58 (N): 7.369 -0.378 ----- 2.869 -1.200 ----- RESID 59 (D): 3.765 -0.110 ----- 0.842 -1.422 ----- RESID 60 (S): 2.777 1.269 ----- -3.181 1.851 ----- RESID 61 (I): -1.866 -0.307 ----- -0.358 1.016 ----- RESID 62 (L): 1.800 -0.302 ----- 0.446 -0.108 ----- RESID 63 (F): -5.640 0.293 ----- -0.817 1.600 ----- RESID 64 (V): 5.027 -0.599 ----- 0.305 -1.197 ----- RESID 65 (N): 3.330 -0.182 ----- -0.656 -1.273 ----- RESID 67 (V): 5.527 -0.937 ----- 3.139 -2.059 ----- RESID 68 (D): 4.133 -0.458 ----- -0.906 -0.546 ----- RESID 69 (V): -1.052 0.402 ----- -3.402 -3.058 ----- RESID 70 (R): 2.970 0.236 ----- 1.525 0.915 ----- RESID 71 (E): 0.073 -0.221 ----- -1.049 -0.473 ----- RESID 72 (V): -0.926 0.222 ----- -1.609 0.380 ----- RESID 73 (T): -0.045 -0.401 ----- 0.834 -0.391 ----- RESID 74 (H): 3.451 -0.296 ----- 2.296 -0.377 ----- RESID 75 (S): -5.663 -0.051 ----- 1.235 0.039 ----- RESID 76 (A): 3.701 -0.151 ----- 1.119 -0.103 ----- RESID 77 (A): 2.805 -0.574 ----- 1.591 -1.208 ----- RESID 78 (V): -1.230 -0.640 ----- 1.068 -0.185 ----- RESID 79 (E): -0.655 -0.102 ----- -0.166 -0.153 ----- RESID 80 (A): -0.491 -0.273 ----- 0.424 -1.577 ----- RESID 81 (L): 0.858 -0.516 ----- 2.124 -0.677 ----- RESID 82 (K): 4.229 -0.304 ----- 2.068 0.071 ----- RESID 83 (E): -2.875 0.025 ----- -1.009 -0.967 ----- RESID 84 (A): -1.886 -0.110 ----- 0.049 1.771 ----- RESID 85 (G): -1.574 ----- ----- -1.593 ----- ----- RESID 86 (S): 1.203 -0.435 ----- 2.765 -1.109 ----- RESID 87 (I): -3.036 -0.175 ----- 0.964 -1.101 ----- RESID 88 (V): 5.389 -0.403 ----- 1.192 -0.342 ----- RESID 89 (R): 2.090 -0.281 ----- 0.454 0.007 ----- RESID 90 (L): 5.178 0.214 ----- -1.059 0.520 ----- RESID 91 (Y): 0.169 -0.136 ----- 1.382 -0.431 ----- RESID 92 (V): -1.175 0.551 ----- -0.457 0.201 ----- RESID 93 (M): -0.488 0.469 ----- -1.236 2.131 ----- RESID 94 (R): -2.340 0.186 ----- -0.445 0.420 ----- RESID 95 (R): -3.474 0.202 ----- 0.029 -0.580 ----- RESID 96 (K): -0.089 -0.022 ----- -0.669 1.384 ----- DATA CS_STAT_INFO N RMS: 3.104 ppm Count: 90 Average Difference: -0.319 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 94 Average Difference: 0.094 +/- 0.406 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: 1.454 ppm Count: 94 Average Difference: -0.177 +/- 1.451 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 84 Average Difference: -0.009 +/- 1.438 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 127.422 -3.812 RESID 2 (A): HA 4.289 4.289 4.745 -0.456 RESID 2 (A): CA 52.690 52.690 51.713 0.977 RESID 2 (A): CB 19.373 19.373 20.298 -0.925 RESID 3 (M): N 119.242 119.242 119.634 -0.392 RESID 3 (M): HA 4.422 4.422 4.346 0.076 RESID 3 (M): CA 55.333 55.333 55.115 0.218 RESID 3 (M): CB 32.744 32.744 32.472 0.272 RESID 4 (E): N 122.309 122.309 120.778 1.531 RESID 4 (E): HA 4.300 4.300 4.659 -0.359 RESID 4 (E): CA 56.406 56.406 55.108 1.298 RESID 4 (E): CB 30.722 30.722 31.038 -0.316 RESID 5 (M): N 120.131 120.131 118.041 2.090 RESID 5 (M): HA 4.911 4.911 4.579 0.332 RESID 5 (M): CA 53.780 53.780 55.300 -1.520 RESID 5 (M): CB 34.203 34.203 33.742 0.461 RESID 6 (E): N 121.438 121.438 120.094 1.344 RESID 6 (E): HA 4.505 4.505 4.723 -0.218 RESID 6 (E): CA 54.355 54.355 55.008 -0.652 RESID 6 (E): CB 33.034 33.034 31.616 1.418 RESID 7 (Y): N 121.043 121.043 123.473 -2.430 RESID 7 (Y): HA 5.376 5.376 4.931 0.445 RESID 7 (Y): CA 56.096 56.096 57.304 -1.208 RESID 7 (Y): CB 41.311 41.311 40.324 0.987 RESID 8 (E): N 121.986 121.986 123.192 -1.206 RESID 8 (E): HA 4.386 4.386 4.790 -0.404 RESID 8 (E): CA 56.085 56.085 54.600 1.485 RESID 8 (E): CB 33.910 33.910 33.333 0.577 RESID 9 (E): N 125.727 125.727 124.685 1.042 RESID 9 (E): HA 5.138 5.138 4.849 0.289 RESID 9 (E): CA 54.805 54.805 55.466 -0.661 RESID 9 (E): CB 31.112 31.112 30.233 0.878 RESID 10 (I): N 130.210 130.210 127.676 2.534 RESID 10 (I): HA 3.943 3.943 4.460 -0.517 RESID 10 (I): CA 61.192 61.192 60.597 0.595 RESID 10 (I): CB 42.613 42.613 41.090 1.523 RESID 11 (T): N 124.067 124.067 121.605 2.462 RESID 11 (T): HA 5.212 5.212 4.650 0.562 RESID 11 (T): CA 61.750 61.750 61.508 0.242 RESID 11 (T): CB 69.466 69.466 69.851 -0.385 RESID 12 (L): N 125.136 125.136 127.160 -2.024 RESID 12 (L): HA 4.706 4.706 4.780 -0.074 RESID 12 (L): CA 52.502 52.502 53.649 -1.147 RESID 12 (L): CB 46.328 46.328 45.504 0.824 RESID 13 (E): N 121.986 121.986 122.450 -0.464 RESID 13 (E): HA 4.907 4.907 4.696 0.211 RESID 13 (E): CA 54.265 54.265 55.576 -1.311 RESID 13 (E): CB 30.279 30.279 30.750 -0.471 RESID 14 (R): N 125.922 125.922 127.686 -1.764 RESID 14 (R): HA 3.543 3.543 4.307 -0.764 RESID 14 (R): CA 58.078 58.078 56.596 1.482 RESID 14 (R): CB 31.572 31.572 30.586 0.986 RESID 15 (G): N 113.035 113.035 112.137 0.898 RESID 15 (G): CA 44.108 44.108 44.246 -0.138 RESID 16 (N): N 120.641 120.641 118.371 2.270 RESID 16 (N): HA 4.402 4.402 4.700 -0.298 RESID 16 (N): CA 55.880 55.880 54.947 0.933 RESID 16 (N): CB 38.063 38.063 38.816 -0.753 RESID 17 (S): N 111.943 111.943 114.382 -2.439 RESID 17 (S): HA 4.598 4.598 4.661 -0.063 RESID 17 (S): CA 56.829 56.829 59.003 -2.174 RESID 17 (S): CB 63.185 63.185 64.094 -0.909 RESID 18 (G): N 108.890 108.890 109.166 -0.276 RESID 18 (G): CA 44.643 44.643 44.781 -0.138 RESID 19 (L): HA 4.188 4.188 3.833 0.355 RESID 19 (L): CA 56.420 56.420 56.901 -0.481 RESID 19 (L): CB 42.169 42.169 40.807 1.362 RESID 20 (G): N 106.101 106.101 105.438 0.663 RESID 20 (G): CA 46.362 46.362 45.148 1.214 RESID 21 (F): N 117.144 117.144 116.744 0.400 RESID 21 (F): HA 5.146 5.146 5.143 0.003 RESID 21 (F): CA 56.321 56.321 55.941 0.380 RESID 21 (F): CB 40.716 40.716 40.707 0.009 RESID 22 (S): N 113.822 113.822 115.673 -1.851 RESID 22 (S): HA 5.765 5.765 4.692 1.073 RESID 22 (S): CA 56.474 56.474 57.369 -0.895 RESID 22 (S): CB 65.095 65.095 66.159 -1.064 RESID 23 (I): N 114.674 114.674 120.217 -5.543 RESID 23 (I): HA 5.746 5.746 4.640 1.106 RESID 23 (I): CA 58.284 58.284 59.507 -1.223 RESID 23 (I): CB 42.679 42.679 39.185 3.494 RESID 24 (A): N 123.084 123.084 128.843 -5.759 RESID 24 (A): HA 5.041 5.041 4.769 0.272 RESID 24 (A): CA 49.567 49.567 51.094 -1.527 RESID 24 (A): CB 23.764 23.764 20.233 3.531 RESID 25 (G): N 106.991 106.991 108.972 -1.981 RESID 25 (G): CA 44.904 44.904 44.827 0.077 RESID 26 (G): N 108.474 108.474 105.789 2.685 RESID 26 (G): CA 43.533 43.533 45.337 -1.804 RESID 27 (T): N 113.603 113.603 113.360 0.243 RESID 27 (T): HA 3.844 3.844 4.322 -0.478 RESID 27 (T): CA 64.151 64.151 64.055 0.096 RESID 27 (T): CB 67.979 67.979 69.513 -1.534 RESID 28 (D): N 116.979 116.979 117.999 -1.020 RESID 28 (D): HA 4.521 4.521 4.584 -0.063 RESID 28 (D): CA 51.997 51.997 53.914 -1.917 RESID 28 (D): CB 39.198 39.198 40.919 -1.721 RESID 29 (N): N 119.889 119.889 119.863 0.026 RESID 29 (N): HA 4.877 4.877 5.104 -0.227 RESID 29 (N): CA 52.786 52.786 51.913 0.873 RESID 29 (N): CB 41.288 41.288 39.072 2.216 RESID 30 (P): HA 4.588 4.588 4.848 -0.260 RESID 30 (P): CA 64.383 64.383 62.705 1.678 RESID 30 (P): CB 31.725 31.725 32.606 -0.881 RESID 31 (H): N 122.889 122.889 119.963 2.926 RESID 31 (H): HA 4.706 4.706 4.641 0.065 RESID 31 (H): CA 56.079 56.079 56.781 -0.702 RESID 31 (H): CB 30.648 30.648 30.020 0.628 RESID 32 (I): N 115.082 115.082 118.347 -3.265 RESID 32 (I): HA 3.996 3.996 4.438 -0.442 RESID 32 (I): CA 59.065 59.065 62.185 -3.120 RESID 32 (I): CB 40.233 40.233 40.118 0.115 RESID 33 (G): N 114.196 114.196 109.270 4.926 RESID 33 (G): CA 47.208 47.208 44.951 2.257 RESID 34 (D): N 124.358 124.358 118.980 5.378 RESID 34 (D): HA 4.587 4.587 4.489 0.098 RESID 34 (D): CA 52.616 52.616 55.624 -3.008 RESID 34 (D): CB 40.651 40.651 40.436 0.215 RESID 35 (D): N 123.575 123.575 120.183 3.392 RESID 35 (D): HA 4.777 4.777 4.868 -0.091 RESID 35 (D): CA 51.535 51.535 51.607 -0.072 RESID 35 (D): CB 41.908 41.908 41.650 0.258 RESID 36 (P): HA 4.494 4.494 4.635 -0.141 RESID 36 (P): CA 63.320 63.320 63.233 0.087 RESID 36 (P): CB 32.945 32.945 32.377 0.569 RESID 37 (S): N 117.452 117.452 114.508 2.944 RESID 37 (S): HA 4.077 4.077 4.466 -0.389 RESID 37 (S): CA 60.109 60.109 57.893 2.216 RESID 37 (S): CB 63.043 63.043 64.060 -1.017 RESID 38 (I): N 123.464 123.464 123.361 0.103 RESID 38 (I): HA 4.678 4.678 4.584 0.094 RESID 38 (I): CA 57.491 57.491 59.009 -1.518 RESID 38 (I): CB 34.905 34.905 35.914 -1.009 RESID 39 (F): N 124.567 124.567 128.909 -4.342 RESID 39 (F): HA 5.342 5.342 4.966 0.376 RESID 39 (F): CA 56.573 56.573 55.404 1.169 RESID 39 (F): CB 44.095 44.095 43.338 0.757 RESID 40 (I): N 119.768 119.768 122.069 -2.301 RESID 40 (I): HA 4.601 4.601 4.164 0.437 RESID 40 (I): CA 60.296 60.296 60.198 0.098 RESID 40 (I): CB 37.033 37.033 37.020 0.013 RESID 41 (T): N 118.591 118.591 119.817 -1.226 RESID 41 (T): HA 4.530 4.530 4.318 0.212 RESID 41 (T): CA 62.101 62.101 62.695 -0.594 RESID 41 (T): CB 68.728 68.728 70.823 -2.095 RESID 42 (K): N 121.511 121.511 123.288 -1.777 RESID 42 (K): HA 4.273 4.273 4.644 -0.371 RESID 42 (K): CA 56.565 56.565 55.036 1.529 RESID 42 (K): CB 36.076 36.076 34.682 1.394 RESID 43 (I): N 126.187 126.187 124.349 1.838 RESID 43 (I): HA 4.290 4.290 4.407 -0.117 RESID 43 (I): CA 59.922 59.922 58.196 1.726 RESID 43 (I): CB 38.183 38.183 39.383 -1.200 RESID 44 (I): N 128.532 128.532 129.606 -1.074 RESID 44 (I): HA 4.154 4.154 4.379 -0.225 RESID 44 (I): CA 59.019 59.019 59.105 -0.086 RESID 44 (I): CB 38.216 38.216 37.977 0.239 RESID 45 (P): HA 4.181 4.181 4.378 -0.197 RESID 45 (P): CA 64.113 64.113 64.501 -0.388 RESID 45 (P): CB 31.385 31.385 31.879 -0.494 RESID 46 (G): N 111.733 111.733 106.899 4.834 RESID 46 (G): CA 45.363 45.363 44.803 0.559 RESID 47 (G): N 106.686 106.686 109.145 -2.459 RESID 47 (G): CA 44.651 44.651 43.956 0.695 RESID 48 (A): N 120.883 120.883 121.649 -0.766 RESID 48 (A): HA 4.028 4.028 4.281 -0.253 RESID 48 (A): CA 55.583 55.583 54.514 1.069 RESID 48 (A): CB 17.954 17.954 19.358 -1.404 RESID 49 (A): N 119.457 119.457 120.616 -1.159 RESID 49 (A): HA 4.178 4.178 4.192 -0.014 RESID 49 (A): CA 54.808 54.808 54.626 0.182 RESID 49 (A): CB 18.874 18.874 18.029 0.845 RESID 50 (A): N 127.017 127.017 119.012 8.005 RESID 50 (A): HA 3.913 3.913 4.353 -0.440 RESID 50 (A): CA 54.904 54.904 53.725 1.179 RESID 50 (A): CB 18.788 18.788 18.621 0.167 RESID 51 (Q): N 117.131 117.131 117.902 -0.771 RESID 51 (Q): HA 3.901 3.901 4.316 -0.415 RESID 51 (Q): CA 58.538 58.538 57.955 0.583 RESID 51 (Q): CB 28.698 28.698 29.393 -0.695 RESID 52 (D): N 118.091 118.091 118.731 -0.640 RESID 52 (D): HA 4.361 4.361 4.707 -0.346 RESID 52 (D): CA 56.900 56.900 55.492 1.407 RESID 52 (D): CB 43.711 43.711 41.452 2.259 RESID 53 (G): N 102.763 102.763 107.341 -4.578 RESID 53 (G): CA 46.365 46.365 45.349 1.016 RESID 54 (R): N 119.861 119.861 118.045 1.816 RESID 54 (R): HA 4.173 4.173 3.960 0.213 RESID 54 (R): CA 58.375 58.375 55.995 2.381 RESID 54 (R): CB 33.306 33.306 28.045 5.261 RESID 55 (L): N 120.459 120.459 120.964 -0.505 RESID 55 (L): HA 3.768 3.768 4.589 -0.821 RESID 55 (L): CA 55.238 55.238 54.054 1.184 RESID 55 (L): CB 43.340 43.340 44.353 -1.013 RESID 56 (R): N 122.213 122.213 125.125 -2.912 RESID 56 (R): HA 4.440 4.440 4.599 -0.159 RESID 56 (R): CA 53.209 53.209 54.907 -1.698 RESID 56 (R): CB 32.830 32.830 32.193 0.637 RESID 57 (V): N 120.461 120.461 122.454 -1.993 RESID 57 (V): HA 3.152 3.152 3.665 -0.513 RESID 57 (V): CA 65.524 65.524 65.387 0.137 RESID 57 (V): CB 31.161 31.161 31.995 -0.834 RESID 58 (N): N 120.800 120.800 113.962 6.838 RESID 58 (N): HA 4.290 4.290 4.640 -0.350 RESID 58 (N): CA 56.348 56.348 53.182 3.166 RESID 58 (N): CB 36.993 36.993 38.320 -1.327 RESID 59 (D): N 122.628 122.628 119.472 3.156 RESID 59 (D): HA 4.553 4.553 4.609 -0.056 RESID 59 (D): CA 56.411 56.411 56.108 0.303 RESID 59 (D): CB 40.700 40.700 41.931 -1.231 RESID 60 (S): N 115.152 115.152 112.765 2.387 RESID 60 (S): HA 5.391 5.391 4.128 1.263 RESID 60 (S): CA 55.105 55.105 58.739 -3.634 RESID 60 (S): CB 65.259 65.259 63.636 1.623 RESID 61 (I): N 123.216 123.216 126.211 -2.995 RESID 61 (I): HA 3.908 3.908 4.301 -0.393 RESID 61 (I): CA 61.464 61.464 61.895 -0.431 RESID 61 (I): CB 39.078 39.078 38.118 0.960 RESID 62 (L): N 126.711 126.711 125.381 1.330 RESID 62 (L): HA 4.200 4.200 4.580 -0.380 RESID 62 (L): CA 56.647 56.647 56.336 0.311 RESID 62 (L): CB 43.130 43.130 43.297 -0.167 RESID 63 (F): N 111.486 111.486 117.365 -5.879 RESID 63 (F): HA 5.443 5.443 5.187 0.256 RESID 63 (F): CA 56.125 56.125 56.927 -0.802 RESID 63 (F): CB 44.235 44.235 42.659 1.576 RESID 64 (V): N 120.758 120.758 115.472 5.286 RESID 64 (V): HA 4.309 4.309 4.864 -0.555 RESID 64 (V): CA 60.564 60.564 60.393 0.171 RESID 64 (V): CB 33.036 33.036 34.148 -1.112 RESID 65 (N): N 126.150 126.150 122.454 3.696 RESID 65 (N): HA 4.225 4.225 4.312 -0.087 RESID 65 (N): CA 56.045 56.045 55.801 0.244 RESID 65 (N): CB 36.248 36.248 38.139 -1.891 RESID 67 (V): N 124.346 124.346 115.634 8.712 RESID 67 (V): HA 3.817 3.817 4.551 -0.734 RESID 67 (V): CA 63.442 63.442 60.730 2.712 RESID 67 (V): CB 32.045 32.045 33.702 -1.657 RESID 68 (D): N 127.980 127.980 123.665 4.315 RESID 68 (D): HA 3.971 3.971 4.332 -0.361 RESID 68 (D): CA 53.085 53.085 53.715 -0.630 RESID 68 (D): CB 41.169 41.169 39.786 1.383 RESID 69 (V): N 120.432 120.432 117.047 3.385 RESID 69 (V): HA 4.637 4.637 4.174 0.463 RESID 69 (V): CA 58.985 58.985 62.708 -3.723 RESID 69 (V): CB 29.893 29.893 32.507 -2.614 RESID 70 (R): N 122.630 122.630 119.042 3.588 RESID 70 (R): HA 4.132 4.132 3.967 0.165 RESID 70 (R): CA 59.768 59.768 57.860 1.908 RESID 70 (R): CB 30.571 30.571 29.885 0.686 RESID 71 (E): N 120.164 120.164 119.299 0.865 RESID 71 (E): HA 4.293 4.293 4.398 -0.105 RESID 71 (E): CA 54.654 54.654 55.743 -1.089 RESID 71 (E): CB 30.330 30.330 30.925 -0.595 RESID 72 (V): N 118.241 118.241 119.213 -0.972 RESID 72 (V): HA 4.804 4.804 4.560 0.244 RESID 72 (V): CA 58.348 58.348 59.464 -1.116 RESID 72 (V): CB 35.987 35.987 35.231 0.756 RESID 73 (T): N 109.907 109.907 110.791 -0.884 RESID 73 (T): HA 4.311 4.311 4.639 -0.328 RESID 73 (T): CA 61.446 61.446 61.283 0.163 RESID 73 (T): CB 70.324 70.324 70.490 -0.166 RESID 74 (H): N 122.235 122.235 119.441 2.794 RESID 74 (H): HA 3.882 3.882 4.099 -0.217 RESID 74 (H): CA 61.669 61.669 59.623 2.046 RESID 74 (H): CB 28.523 28.523 28.758 -0.235 RESID 75 (S): N 111.076 111.076 115.235 -4.159 RESID 75 (S): HA 3.962 3.962 4.048 -0.086 RESID 75 (S): CA 61.889 61.889 61.359 0.530 RESID 75 (S): CB 62.708 62.708 62.166 0.542 RESID 76 (A): N 125.241 125.241 121.376 3.865 RESID 76 (A): HA 4.064 4.064 4.188 -0.124 RESID 76 (A): CA 54.996 54.996 53.951 1.045 RESID 76 (A): CB 18.362 18.362 18.371 -0.009 RESID 77 (A): N 123.063 123.063 120.302 2.761 RESID 77 (A): HA 3.800 3.800 4.390 -0.590 RESID 77 (A): CA 55.484 55.484 53.880 1.604 RESID 77 (A): CB 17.982 17.982 19.279 -1.297 RESID 78 (V): N 117.348 117.348 118.582 -1.234 RESID 78 (V): HA 3.116 3.116 3.709 -0.593 RESID 78 (V): CA 67.295 67.295 66.272 1.022 RESID 78 (V): CB 31.696 31.696 31.774 -0.078 RESID 79 (E): N 119.021 119.021 119.827 -0.806 RESID 79 (E): HA 3.872 3.872 3.918 -0.046 RESID 79 (E): CA 59.240 59.240 59.646 -0.406 RESID 79 (E): CB 29.089 29.089 29.255 -0.166 RESID 80 (A): N 120.115 120.115 120.544 -0.429 RESID 80 (A): HA 3.968 3.968 4.209 -0.241 RESID 80 (A): CA 54.713 54.713 54.541 0.173 RESID 80 (A): CB 17.056 17.056 18.456 -1.399 RESID 81 (L): N 116.561 116.561 116.641 -0.080 RESID 81 (L): HA 3.801 3.801 4.224 -0.423 RESID 81 (L): CA 58.295 58.295 56.895 1.400 RESID 81 (L): CB 41.622 41.622 42.276 -0.654 RESID 82 (K): N 121.600 121.600 117.654 3.946 RESID 82 (K): HA 3.964 3.964 4.164 -0.200 RESID 82 (K): CA 59.850 59.850 58.439 1.411 RESID 82 (K): CB 32.862 32.862 33.093 -0.231 RESID 83 (E): N 115.395 115.395 118.052 -2.657 RESID 83 (E): HA 4.309 4.309 4.128 0.181 RESID 83 (E): CA 56.126 56.126 58.441 -2.315 RESID 83 (E): CB 28.854 28.854 29.203 -0.349 RESID 84 (A): N 119.693 119.693 121.669 -1.976 RESID 84 (A): HA 4.115 4.115 4.172 -0.057 RESID 84 (A): CA 53.396 53.396 53.596 -0.200 RESID 84 (A): CB 20.526 20.526 18.743 1.783 RESID 85 (G): N 104.439 104.439 105.005 -0.566 RESID 85 (G): CA 43.766 43.766 45.899 -2.133 RESID 86 (S): N 115.110 115.110 112.763 2.347 RESID 86 (S): HA 4.129 4.129 4.579 -0.450 RESID 86 (S): CA 61.282 61.282 58.880 2.401 RESID 86 (S): CB 63.430 63.430 64.559 -1.129 RESID 87 (I): N 120.535 120.535 124.628 -4.093 RESID 87 (I): HA 4.643 4.643 4.962 -0.319 RESID 87 (I): CA 59.954 59.954 59.755 0.199 RESID 87 (I): CB 38.233 38.233 39.260 -1.027 RESID 88 (V): N 127.851 127.851 123.407 4.444 RESID 88 (V): HA 4.258 4.258 4.663 -0.405 RESID 88 (V): CA 61.734 61.734 60.312 1.422 RESID 88 (V): CB 34.214 34.214 34.291 -0.077 RESID 89 (R): N 127.712 127.712 127.420 0.292 RESID 89 (R): HA 4.791 4.791 4.902 -0.111 RESID 89 (R): CA 54.776 54.776 54.384 0.392 RESID 89 (R): CB 30.802 30.802 30.405 0.397 RESID 90 (L): N 127.483 127.483 122.434 5.049 RESID 90 (L): HA 5.131 5.131 4.987 0.144 RESID 90 (L): CA 52.914 52.914 53.120 -0.205 RESID 90 (L): CB 44.107 44.107 42.782 1.325 RESID 91 (Y): N 125.830 125.830 125.451 0.379 RESID 91 (Y): HA 5.349 5.349 5.234 0.115 RESID 91 (Y): CA 56.951 56.951 55.790 1.161 RESID 91 (Y): CB 40.246 40.246 40.344 -0.098 RESID 92 (V): N 121.091 121.091 122.068 -0.977 RESID 92 (V): HA 5.474 5.474 4.969 0.505 RESID 92 (V): CA 58.412 58.412 58.886 -0.474 RESID 92 (V): CB 35.357 35.357 35.284 0.073 RESID 93 (M): N 118.712 118.712 119.319 -0.607 RESID 93 (M): HA 5.103 5.103 4.742 0.361 RESID 93 (M): CA 53.151 53.151 54.676 -1.525 RESID 93 (M): CB 36.981 36.981 34.829 2.152 RESID 94 (R): N 122.359 122.359 122.526 -0.167 RESID 94 (R): HA 4.840 4.840 4.755 0.085 RESID 94 (R): CA 54.005 54.005 53.460 0.545 RESID 94 (R): CB 34.135 34.135 34.145 -0.010 RESID 95 (R): N 120.747 120.747 122.197 -1.450 RESID 95 (R): HA 4.616 4.616 4.377 0.239 RESID 95 (R): CA 55.548 55.548 55.664 -0.117 RESID 95 (R): CB 30.811 30.811 31.097 -0.286 RESID 96 (K): N 125.436 125.436 123.495 1.941 RESID 96 (K): HA 4.364 4.364 4.252 0.112 RESID 96 (K): CA 54.511 54.511 55.334 -0.823 RESID 96 (K): CB 32.775 32.775 31.625 1.149 N HA C CA CB H RESID 3 (M): -0.392 0.076 ----- 0.218 0.272 ----- RESID 4 (E): 1.531 -0.359 ----- 1.298 -0.316 ----- RESID 5 (M): 2.090 0.332 ----- -1.520 0.461 ----- RESID 6 (E): 1.344 -0.218 ----- -0.652 1.418 ----- RESID 7 (Y): -2.430 0.445 ----- -1.208 0.987 ----- RESID 8 (E): -1.206 -0.404 ----- 1.485 0.577 ----- RESID 9 (E): 1.042 0.289 ----- -0.661 0.878 ----- RESID 10 (I): 2.534 -0.517 ----- 0.595 1.523 ----- RESID 11 (T): 2.462 0.562 ----- 0.242 -0.385 ----- RESID 12 (L): -2.024 -0.074 ----- -1.147 0.824 ----- RESID 13 (E): -0.464 0.211 ----- -1.311 -0.471 ----- RESID 14 (R): -1.764 -0.764 ----- 1.482 0.986 ----- RESID 15 (G): 0.898 ----- ----- -0.138 ----- ----- RESID 16 (N): 2.270 -0.298 ----- 0.933 -0.753 ----- RESID 17 (S): -2.439 -0.063 ----- -2.174 -0.909 ----- RESID 18 (G): -0.276 ----- ----- -0.138 ----- ----- RESID 19 (L): ----- 0.355 ----- -0.481 1.362 ----- RESID 20 (G): 0.663 ----- ----- 1.214 ----- ----- RESID 21 (F): 0.400 0.003 ----- 0.380 0.009 ----- RESID 22 (S): -1.851 1.073 ----- -0.895 -1.064 ----- RESID 23 (I): -5.543 1.106 ----- -1.223 3.494 ----- RESID 24 (A): -5.759 0.272 ----- -1.527 3.531 ----- RESID 25 (G): -1.981 ----- ----- 0.077 ----- ----- RESID 26 (G): 2.685 ----- ----- -1.804 ----- ----- RESID 27 (T): 0.243 -0.478 ----- 0.096 -1.534 ----- RESID 28 (D): -1.020 -0.063 ----- -1.917 -1.721 ----- RESID 29 (N): 0.026 -0.227 ----- 0.873 2.216 ----- RESID 30 (P): ----- -0.260 ----- 1.678 -0.881 ----- RESID 31 (H): 2.926 0.065 ----- -0.702 0.628 ----- RESID 32 (I): -3.265 -0.442 ----- -3.120 0.115 ----- RESID 33 (G): 4.926 ----- ----- 2.257 ----- ----- RESID 34 (D): 5.378 0.098 ----- -3.008 0.215 ----- RESID 35 (D): 3.392 -0.091 ----- -0.072 0.258 ----- RESID 36 (P): ----- -0.141 ----- 0.087 0.569 ----- RESID 37 (S): 2.944 -0.389 ----- 2.216 -1.017 ----- RESID 38 (I): 0.103 0.094 ----- -1.518 -1.009 ----- RESID 39 (F): -4.342 0.376 ----- 1.169 0.757 ----- RESID 40 (I): -2.301 0.437 ----- 0.098 0.013 ----- RESID 41 (T): -1.226 0.212 ----- -0.594 -2.095 ----- RESID 42 (K): -1.777 -0.371 ----- 1.529 1.394 ----- RESID 43 (I): 1.838 -0.117 ----- 1.726 -1.200 ----- RESID 44 (I): -1.074 -0.225 ----- -0.086 0.239 ----- RESID 45 (P): ----- -0.197 ----- -0.388 -0.494 ----- RESID 46 (G): 4.834 ----- ----- 0.559 ----- ----- RESID 47 (G): -2.459 ----- ----- 0.695 ----- ----- RESID 48 (A): -0.766 -0.253 ----- 1.069 -1.404 ----- RESID 49 (A): -1.159 -0.014 ----- 0.182 0.845 ----- RESID 50 (A): 8.005 -0.440 ----- 1.179 0.167 ----- RESID 51 (Q): -0.771 -0.415 ----- 0.583 -0.695 ----- RESID 52 (D): -0.640 -0.346 ----- 1.407 2.259 ----- RESID 53 (G): -4.578 ----- ----- 1.016 ----- ----- RESID 54 (R): 1.816 0.213 ----- 2.381 5.261 ----- RESID 55 (L): -0.505 -0.821 ----- 1.184 -1.013 ----- RESID 56 (R): -2.912 -0.159 ----- -1.698 0.637 ----- RESID 57 (V): -1.993 -0.513 ----- 0.137 -0.834 ----- RESID 58 (N): 6.838 -0.350 ----- 3.166 -1.327 ----- RESID 59 (D): 3.156 -0.056 ----- 0.303 -1.231 ----- RESID 60 (S): 2.387 1.263 ----- -3.634 1.623 ----- RESID 61 (I): -2.995 -0.393 ----- -0.431 0.960 ----- RESID 62 (L): 1.330 -0.380 ----- 0.311 -0.167 ----- RESID 63 (F): -5.879 0.256 ----- -0.802 1.576 ----- RESID 64 (V): 5.286 -0.555 ----- 0.171 -1.112 ----- RESID 65 (N): 3.696 -0.087 ----- 0.244 -1.891 ----- RESID 67 (V): 8.712 -0.734 ----- 2.712 -1.657 ----- RESID 68 (D): 4.315 -0.361 ----- -0.630 1.383 ----- RESID 69 (V): 3.385 0.463 ----- -3.723 -2.614 ----- RESID 70 (R): 3.588 0.165 ----- 1.908 0.686 ----- RESID 71 (E): 0.865 -0.105 ----- -1.089 -0.595 ----- RESID 72 (V): -0.972 0.244 ----- -1.116 0.756 ----- RESID 73 (T): -0.884 -0.328 ----- 0.163 -0.166 ----- RESID 74 (H): 2.794 -0.217 ----- 2.046 -0.235 ----- RESID 75 (S): -4.159 -0.086 ----- 0.530 0.542 ----- RESID 76 (A): 3.865 -0.124 ----- 1.045 -0.009 ----- RESID 77 (A): 2.761 -0.590 ----- 1.604 -1.297 ----- RESID 78 (V): -1.234 -0.593 ----- 1.022 -0.078 ----- RESID 79 (E): -0.806 -0.046 ----- -0.406 -0.166 ----- RESID 80 (A): -0.429 -0.241 ----- 0.173 -1.399 ----- RESID 81 (L): -0.080 -0.423 ----- 1.400 -0.654 ----- RESID 82 (K): 3.946 -0.200 ----- 1.411 -0.231 ----- RESID 83 (E): -2.657 0.181 ----- -2.315 -0.349 ----- RESID 84 (A): -1.976 -0.057 ----- -0.200 1.783 ----- RESID 85 (G): -0.566 ----- ----- -2.133 ----- ----- RESID 86 (S): 2.347 -0.450 ----- 2.401 -1.129 ----- RESID 87 (I): -4.093 -0.319 ----- 0.199 -1.027 ----- RESID 88 (V): 4.444 -0.405 ----- 1.422 -0.077 ----- RESID 89 (R): 0.292 -0.111 ----- 0.392 0.397 ----- RESID 90 (L): 5.049 0.144 ----- -0.205 1.325 ----- RESID 91 (Y): 0.379 0.115 ----- 1.161 -0.098 ----- RESID 92 (V): -0.977 0.505 ----- -0.474 0.073 ----- RESID 93 (M): -0.607 0.361 ----- -1.525 2.152 ----- RESID 94 (R): -0.167 0.085 ----- 0.545 -0.010 ----- RESID 95 (R): -1.450 0.239 ----- -0.117 -0.286 ----- RESID 96 (K): 1.941 0.112 ----- -0.823 1.149 ----- DATA CS_STAT_INFO N RMS: 3.029 ppm Count: 90 Average Difference: -0.390 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 94 Average Difference: 0.068 +/- 0.396 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: 1.390 ppm Count: 94 Average Difference: -0.082 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 84 Average Difference: -0.116 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 124.714 -1.104 RESID 2 (A): HA 4.289 4.289 4.754 -0.465 RESID 2 (A): CA 52.690 52.690 52.050 0.640 RESID 2 (A): CB 19.373 19.373 19.786 -0.413 RESID 3 (M): N 119.242 119.242 121.941 -2.699 RESID 3 (M): HA 4.422 4.422 4.728 -0.306 RESID 3 (M): CA 55.333 55.333 54.796 0.537 RESID 3 (M): CB 32.744 32.744 34.252 -1.508 RESID 4 (E): N 122.309 122.309 123.301 -0.992 RESID 4 (E): HA 4.300 4.300 4.649 -0.349 RESID 4 (E): CA 56.406 56.406 55.315 1.091 RESID 4 (E): CB 30.722 30.722 31.146 -0.424 RESID 5 (M): N 120.131 120.131 118.575 1.556 RESID 5 (M): HA 4.911 4.911 4.649 0.262 RESID 5 (M): CA 53.780 53.780 54.691 -0.911 RESID 5 (M): CB 34.203 34.203 34.706 -0.503 RESID 6 (E): N 121.438 121.438 119.824 1.614 RESID 6 (E): HA 4.505 4.505 4.762 -0.257 RESID 6 (E): CA 54.355 54.355 55.319 -0.964 RESID 6 (E): CB 33.034 33.034 31.471 1.563 RESID 7 (Y): N 121.043 121.043 123.750 -2.707 RESID 7 (Y): HA 5.376 5.376 5.006 0.370 RESID 7 (Y): CA 56.096 56.096 57.364 -1.268 RESID 7 (Y): CB 41.311 41.311 40.097 1.214 RESID 8 (E): N 121.986 121.986 123.813 -1.827 RESID 8 (E): HA 4.386 4.386 4.751 -0.365 RESID 8 (E): CA 56.085 56.085 54.720 1.365 RESID 8 (E): CB 33.910 33.910 33.240 0.669 RESID 9 (E): N 125.727 125.727 125.207 0.520 RESID 9 (E): HA 5.138 5.138 4.882 0.256 RESID 9 (E): CA 54.805 54.805 55.579 -0.774 RESID 9 (E): CB 31.112 31.112 29.706 1.406 RESID 10 (I): N 130.210 130.210 127.768 2.442 RESID 10 (I): HA 3.943 3.943 4.432 -0.489 RESID 10 (I): CA 61.192 61.192 60.564 0.628 RESID 10 (I): CB 42.613 42.613 41.005 1.607 RESID 11 (T): N 124.067 124.067 121.718 2.349 RESID 11 (T): HA 5.212 5.212 4.626 0.586 RESID 11 (T): CA 61.750 61.750 61.562 0.188 RESID 11 (T): CB 69.466 69.466 69.727 -0.260 RESID 12 (L): N 125.136 125.136 127.138 -2.002 RESID 12 (L): HA 4.706 4.706 4.782 -0.076 RESID 12 (L): CA 52.502 52.502 53.519 -1.016 RESID 12 (L): CB 46.328 46.328 45.771 0.557 RESID 13 (E): N 121.986 121.986 121.916 0.070 RESID 13 (E): HA 4.907 4.907 4.764 0.143 RESID 13 (E): CA 54.265 54.265 54.833 -0.568 RESID 13 (E): CB 30.279 30.279 30.474 -0.195 RESID 14 (R): N 125.922 125.922 127.105 -1.183 RESID 14 (R): HA 3.543 3.543 4.163 -0.620 RESID 14 (R): CA 58.078 58.078 56.798 1.280 RESID 14 (R): CB 31.572 31.572 29.999 1.573 RESID 15 (G): N 113.035 113.035 114.200 -1.165 RESID 15 (G): CA 44.108 44.108 44.180 -0.072 RESID 16 (N): N 120.641 120.641 117.965 2.676 RESID 16 (N): HA 4.402 4.402 4.490 -0.088 RESID 16 (N): CA 55.880 55.880 54.958 0.923 RESID 16 (N): CB 38.063 38.063 38.203 -0.140 RESID 17 (S): N 111.943 111.943 114.466 -2.523 RESID 17 (S): HA 4.598 4.598 4.473 0.125 RESID 17 (S): CA 56.829 56.829 58.101 -1.272 RESID 17 (S): CB 63.185 63.185 63.826 -0.641 RESID 18 (G): N 108.890 108.890 110.646 -1.756 RESID 18 (G): CA 44.643 44.643 44.566 0.078 RESID 19 (L): HA 4.188 4.188 3.949 0.239 RESID 19 (L): CA 56.420 56.420 57.234 -0.814 RESID 19 (L): CB 42.169 42.169 40.633 1.536 RESID 20 (G): N 106.101 106.101 106.348 -0.247 RESID 20 (G): CA 46.362 46.362 45.050 1.312 RESID 21 (F): N 117.144 117.144 116.741 0.403 RESID 21 (F): HA 5.146 5.146 5.151 -0.005 RESID 21 (F): CA 56.321 56.321 55.711 0.610 RESID 21 (F): CB 40.716 40.716 40.596 0.120 RESID 22 (S): N 113.822 113.822 115.767 -1.945 RESID 22 (S): HA 5.765 5.765 4.617 1.148 RESID 22 (S): CA 56.474 56.474 57.322 -0.848 RESID 22 (S): CB 65.095 65.095 65.898 -0.803 RESID 23 (I): N 114.674 114.674 119.553 -4.879 RESID 23 (I): HA 5.746 5.746 4.688 1.058 RESID 23 (I): CA 58.284 58.284 59.525 -1.240 RESID 23 (I): CB 42.679 42.679 39.092 3.587 RESID 24 (A): N 123.084 123.084 128.299 -5.215 RESID 24 (A): HA 5.041 5.041 4.924 0.117 RESID 24 (A): CA 49.567 49.567 50.814 -1.247 RESID 24 (A): CB 23.764 23.764 20.664 3.100 RESID 25 (G): N 106.991 106.991 109.021 -2.030 RESID 25 (G): CA 44.904 44.904 45.265 -0.361 RESID 26 (G): N 108.474 108.474 105.389 3.085 RESID 26 (G): CA 43.533 43.533 45.326 -1.793 RESID 27 (T): N 113.603 113.603 111.083 2.520 RESID 27 (T): HA 3.844 3.844 4.594 -0.750 RESID 27 (T): CA 64.151 64.151 63.072 1.079 RESID 27 (T): CB 67.979 67.979 70.106 -2.127 RESID 28 (D): N 116.979 116.979 120.811 -3.832 RESID 28 (D): HA 4.521 4.521 4.644 -0.123 RESID 28 (D): CA 51.997 51.997 54.993 -2.996 RESID 28 (D): CB 39.198 39.198 41.252 -2.054 RESID 29 (N): N 119.889 119.889 121.044 -1.155 RESID 29 (N): HA 4.877 4.877 5.208 -0.331 RESID 29 (N): CA 52.786 52.786 51.742 1.044 RESID 29 (N): CB 41.288 41.288 39.447 1.841 RESID 30 (P): HA 4.588 4.588 4.566 0.022 RESID 30 (P): CA 64.383 64.383 62.709 1.674 RESID 30 (P): CB 31.725 31.725 32.565 -0.840 RESID 31 (H): N 122.889 122.889 121.206 1.683 RESID 31 (H): HA 4.706 4.706 4.712 -0.006 RESID 31 (H): CA 56.079 56.079 57.591 -1.512 RESID 31 (H): CB 30.648 30.648 31.247 -0.599 RESID 32 (I): N 115.082 115.082 118.967 -3.885 RESID 32 (I): HA 3.996 3.996 3.978 0.018 RESID 32 (I): CA 59.065 59.065 61.341 -2.276 RESID 32 (I): CB 40.233 40.233 39.800 0.433 RESID 33 (G): N 114.196 114.196 108.132 6.064 RESID 33 (G): CA 47.208 47.208 45.015 2.193 RESID 34 (D): N 124.358 124.358 120.712 3.646 RESID 34 (D): HA 4.587 4.587 4.809 -0.222 RESID 34 (D): CA 52.616 52.616 53.723 -1.107 RESID 34 (D): CB 40.651 40.651 41.362 -0.711 RESID 35 (D): N 123.575 123.575 121.859 1.716 RESID 35 (D): HA 4.777 4.777 4.966 -0.189 RESID 35 (D): CA 51.535 51.535 51.754 -0.219 RESID 35 (D): CB 41.908 41.908 42.343 -0.434 RESID 36 (P): HA 4.494 4.494 4.488 0.006 RESID 36 (P): CA 63.320 63.320 63.285 0.035 RESID 36 (P): CB 32.945 32.945 32.349 0.596 RESID 37 (S): N 117.452 117.452 114.280 3.172 RESID 37 (S): HA 4.077 4.077 4.445 -0.368 RESID 37 (S): CA 60.109 60.109 57.054 3.055 RESID 37 (S): CB 63.043 63.043 64.503 -1.460 RESID 38 (I): N 123.464 123.464 120.476 2.988 RESID 38 (I): HA 4.678 4.678 4.332 0.346 RESID 38 (I): CA 57.491 57.491 59.142 -1.651 RESID 38 (I): CB 34.905 34.905 37.096 -2.191 RESID 39 (F): N 124.567 124.567 123.250 1.317 RESID 39 (F): HA 5.342 5.342 4.886 0.456 RESID 39 (F): CA 56.573 56.573 55.453 1.120 RESID 39 (F): CB 44.095 44.095 42.791 1.304 RESID 40 (I): N 119.768 119.768 119.346 0.422 RESID 40 (I): HA 4.601 4.601 4.392 0.209 RESID 40 (I): CA 60.296 60.296 60.349 -0.053 RESID 40 (I): CB 37.033 37.033 37.398 -0.365 RESID 41 (T): N 118.591 118.591 114.998 3.593 RESID 41 (T): HA 4.530 4.530 4.500 0.030 RESID 41 (T): CA 62.101 62.101 61.835 0.266 RESID 41 (T): CB 68.728 68.728 71.011 -2.283 RESID 42 (K): N 121.511 121.511 123.303 -1.792 RESID 42 (K): HA 4.273 4.273 4.670 -0.397 RESID 42 (K): CA 56.565 56.565 55.595 0.970 RESID 42 (K): CB 36.076 36.076 34.752 1.324 RESID 43 (I): N 126.187 126.187 124.444 1.743 RESID 43 (I): HA 4.290 4.290 4.441 -0.151 RESID 43 (I): CA 59.922 59.922 58.225 1.697 RESID 43 (I): CB 38.183 38.183 39.543 -1.360 RESID 44 (I): N 128.532 128.532 129.321 -0.789 RESID 44 (I): HA 4.154 4.154 4.410 -0.256 RESID 44 (I): CA 59.019 59.019 58.989 0.030 RESID 44 (I): CB 38.216 38.216 38.004 0.212 RESID 45 (P): HA 4.181 4.181 4.390 -0.209 RESID 45 (P): CA 64.113 64.113 64.486 -0.373 RESID 45 (P): CB 31.385 31.385 31.893 -0.508 RESID 46 (G): N 111.733 111.733 106.843 4.890 RESID 46 (G): CA 45.363 45.363 44.797 0.565 RESID 47 (G): N 106.686 106.686 109.060 -2.374 RESID 47 (G): CA 44.651 44.651 43.931 0.720 RESID 48 (A): N 120.883 120.883 121.600 -0.717 RESID 48 (A): HA 4.028 4.028 4.281 -0.253 RESID 48 (A): CA 55.583 55.583 54.513 1.070 RESID 48 (A): CB 17.954 17.954 19.363 -1.409 RESID 49 (A): N 119.457 119.457 120.255 -0.798 RESID 49 (A): HA 4.178 4.178 4.224 -0.046 RESID 49 (A): CA 54.808 54.808 54.616 0.192 RESID 49 (A): CB 18.874 18.874 18.116 0.758 RESID 50 (A): N 127.017 127.017 119.538 7.479 RESID 50 (A): HA 3.913 3.913 4.370 -0.457 RESID 50 (A): CA 54.904 54.904 53.658 1.246 RESID 50 (A): CB 18.788 18.788 18.806 -0.018 RESID 51 (Q): N 117.131 117.131 117.857 -0.726 RESID 51 (Q): HA 3.901 3.901 4.283 -0.382 RESID 51 (Q): CA 58.538 58.538 57.763 0.775 RESID 51 (Q): CB 28.698 28.698 29.393 -0.695 RESID 52 (D): N 118.091 118.091 118.452 -0.361 RESID 52 (D): HA 4.361 4.361 4.721 -0.360 RESID 52 (D): CA 56.900 56.900 55.522 1.378 RESID 52 (D): CB 43.711 43.711 41.626 2.085 RESID 53 (G): N 102.763 102.763 107.626 -4.863 RESID 53 (G): CA 46.365 46.365 45.252 1.113 RESID 54 (R): N 119.861 119.861 117.452 2.409 RESID 54 (R): HA 4.173 4.173 3.997 0.176 RESID 54 (R): CA 58.375 58.375 55.994 2.381 RESID 54 (R): CB 33.306 33.306 27.463 5.843 RESID 55 (L): N 120.459 120.459 121.239 -0.780 RESID 55 (L): HA 3.768 3.768 4.658 -0.890 RESID 55 (L): CA 55.238 55.238 54.093 1.145 RESID 55 (L): CB 43.340 43.340 44.058 -0.718 RESID 56 (R): N 122.213 122.213 124.842 -2.629 RESID 56 (R): HA 4.440 4.440 4.631 -0.191 RESID 56 (R): CA 53.209 53.209 54.890 -1.681 RESID 56 (R): CB 32.830 32.830 32.020 0.810 RESID 57 (V): N 120.461 120.461 119.973 0.488 RESID 57 (V): HA 3.152 3.152 3.779 -0.627 RESID 57 (V): CA 65.524 65.524 64.903 0.621 RESID 57 (V): CB 31.161 31.161 31.800 -0.639 RESID 58 (N): N 120.800 120.800 112.652 8.148 RESID 58 (N): HA 4.290 4.290 4.595 -0.305 RESID 58 (N): CA 56.348 56.348 53.591 2.757 RESID 58 (N): CB 36.993 36.993 37.851 -0.858 RESID 59 (D): N 122.628 122.628 119.732 2.896 RESID 59 (D): HA 4.553 4.553 4.690 -0.137 RESID 59 (D): CA 56.411 56.411 55.851 0.560 RESID 59 (D): CB 40.700 40.700 42.075 -1.375 RESID 60 (S): N 115.152 115.152 112.672 2.480 RESID 60 (S): HA 5.391 5.391 4.191 1.200 RESID 60 (S): CA 55.105 55.105 58.988 -3.883 RESID 60 (S): CB 65.259 65.259 63.793 1.466 RESID 61 (I): N 123.216 123.216 121.770 1.446 RESID 61 (I): HA 3.908 3.908 4.143 -0.235 RESID 61 (I): CA 61.464 61.464 61.912 -0.448 RESID 61 (I): CB 39.078 39.078 38.152 0.926 RESID 62 (L): N 126.711 126.711 124.680 2.031 RESID 62 (L): HA 4.200 4.200 4.565 -0.365 RESID 62 (L): CA 56.647 56.647 56.068 0.579 RESID 62 (L): CB 43.130 43.130 43.277 -0.147 RESID 63 (F): N 111.486 111.486 117.170 -5.684 RESID 63 (F): HA 5.443 5.443 5.182 0.261 RESID 63 (F): CA 56.125 56.125 57.183 -1.058 RESID 63 (F): CB 44.235 44.235 42.710 1.525 RESID 64 (V): N 120.758 120.758 121.164 -0.406 RESID 64 (V): HA 4.309 4.309 4.573 -0.264 RESID 64 (V): CA 60.564 60.564 60.800 -0.236 RESID 64 (V): CB 33.036 33.036 35.005 -1.969 RESID 65 (N): N 126.150 126.150 122.953 3.197 RESID 65 (N): HA 4.225 4.225 4.375 -0.150 RESID 65 (N): CA 56.045 56.045 55.619 0.426 RESID 65 (N): CB 36.248 36.248 38.118 -1.870 RESID 67 (V): N 124.346 124.346 120.526 3.820 RESID 67 (V): HA 3.817 3.817 4.377 -0.560 RESID 67 (V): CA 63.442 63.442 61.255 2.187 RESID 67 (V): CB 32.045 32.045 34.267 -2.222 RESID 68 (D): N 127.980 127.980 125.146 2.834 RESID 68 (D): HA 3.971 3.971 4.320 -0.349 RESID 68 (D): CA 53.085 53.085 53.891 -0.806 RESID 68 (D): CB 41.169 41.169 39.599 1.569 RESID 69 (V): N 120.432 120.432 116.537 3.895 RESID 69 (V): HA 4.637 4.637 4.069 0.568 RESID 69 (V): CA 58.985 58.985 62.786 -3.801 RESID 69 (V): CB 29.893 29.893 32.094 -2.201 RESID 70 (R): N 122.630 122.630 119.522 3.108 RESID 70 (R): HA 4.132 4.132 3.834 0.298 RESID 70 (R): CA 59.768 59.768 58.396 1.372 RESID 70 (R): CB 30.571 30.571 30.184 0.387 RESID 71 (E): N 120.164 120.164 117.395 2.769 RESID 71 (E): HA 4.293 4.293 4.437 -0.144 RESID 71 (E): CA 54.654 54.654 56.156 -1.502 RESID 71 (E): CB 30.330 30.330 30.132 0.198 RESID 72 (V): N 118.241 118.241 117.939 0.302 RESID 72 (V): HA 4.804 4.804 4.688 0.116 RESID 72 (V): CA 58.348 58.348 59.770 -1.422 RESID 72 (V): CB 35.987 35.987 35.714 0.273 RESID 73 (T): N 109.907 109.907 109.525 0.382 RESID 73 (T): HA 4.311 4.311 4.631 -0.320 RESID 73 (T): CA 61.446 61.446 60.067 1.379 RESID 73 (T): CB 70.324 70.324 70.790 -0.466 RESID 74 (H): N 122.235 122.235 122.818 -0.583 RESID 74 (H): HA 3.882 3.882 4.220 -0.338 RESID 74 (H): CA 61.669 61.669 60.741 0.928 RESID 74 (H): CB 28.523 28.523 29.884 -1.361 RESID 75 (S): N 111.076 111.076 113.424 -2.348 RESID 75 (S): HA 3.962 3.962 4.188 -0.226 RESID 75 (S): CA 61.889 61.889 61.455 0.435 RESID 75 (S): CB 62.708 62.708 62.722 -0.014 RESID 76 (A): N 125.241 125.241 122.301 2.940 RESID 76 (A): HA 4.064 4.064 4.252 -0.188 RESID 76 (A): CA 54.996 54.996 53.869 1.127 RESID 76 (A): CB 18.362 18.362 18.425 -0.063 RESID 77 (A): N 123.063 123.063 120.962 2.101 RESID 77 (A): HA 3.800 3.800 4.283 -0.483 RESID 77 (A): CA 55.484 55.484 53.951 1.533 RESID 77 (A): CB 17.982 17.982 19.404 -1.422 RESID 78 (V): N 117.348 117.348 118.454 -1.106 RESID 78 (V): HA 3.116 3.116 3.622 -0.506 RESID 78 (V): CA 67.295 67.295 66.422 0.873 RESID 78 (V): CB 31.696 31.696 31.656 0.040 RESID 79 (E): N 119.021 119.021 119.688 -0.667 RESID 79 (E): HA 3.872 3.872 3.982 -0.110 RESID 79 (E): CA 59.240 59.240 59.282 -0.042 RESID 79 (E): CB 29.089 29.089 29.142 -0.053 RESID 80 (A): N 120.115 120.115 120.747 -0.632 RESID 80 (A): HA 3.968 3.968 4.254 -0.286 RESID 80 (A): CA 54.713 54.713 54.101 0.612 RESID 80 (A): CB 17.056 17.056 18.671 -1.615 RESID 81 (L): N 116.561 116.561 116.420 0.141 RESID 81 (L): HA 3.801 3.801 4.258 -0.457 RESID 81 (L): CA 58.295 58.295 56.713 1.582 RESID 81 (L): CB 41.622 41.622 42.415 -0.793 RESID 82 (K): N 121.600 121.600 117.578 4.022 RESID 82 (K): HA 3.964 3.964 4.263 -0.299 RESID 82 (K): CA 59.850 59.850 58.342 1.508 RESID 82 (K): CB 32.862 32.862 32.864 -0.002 RESID 83 (E): N 115.395 115.395 118.260 -2.865 RESID 83 (E): HA 4.309 4.309 4.324 -0.015 RESID 83 (E): CA 56.126 56.126 57.089 -0.963 RESID 83 (E): CB 28.854 28.854 29.919 -1.065 RESID 84 (A): N 119.693 119.693 121.833 -2.140 RESID 84 (A): HA 4.115 4.115 4.204 -0.089 RESID 84 (A): CA 53.396 53.396 53.483 -0.087 RESID 84 (A): CB 20.526 20.526 18.684 1.842 RESID 85 (G): N 104.439 104.439 105.902 -1.463 RESID 85 (G): CA 43.766 43.766 45.570 -1.804 RESID 86 (S): N 115.110 115.110 113.313 1.797 RESID 86 (S): HA 4.129 4.129 4.608 -0.479 RESID 86 (S): CA 61.282 61.282 59.159 2.123 RESID 86 (S): CB 63.430 63.430 63.874 -0.444 RESID 87 (I): N 120.535 120.535 124.449 -3.914 RESID 87 (I): HA 4.643 4.643 4.902 -0.259 RESID 87 (I): CA 59.954 59.954 59.597 0.357 RESID 87 (I): CB 38.233 38.233 39.297 -1.064 RESID 88 (V): N 127.851 127.851 123.728 4.123 RESID 88 (V): HA 4.258 4.258 4.648 -0.390 RESID 88 (V): CA 61.734 61.734 60.505 1.229 RESID 88 (V): CB 34.214 34.214 34.451 -0.237 RESID 89 (R): N 127.712 127.712 127.208 0.504 RESID 89 (R): HA 4.791 4.791 4.966 -0.175 RESID 89 (R): CA 54.776 54.776 54.313 0.463 RESID 89 (R): CB 30.802 30.802 30.825 -0.023 RESID 90 (L): N 127.483 127.483 122.124 5.359 RESID 90 (L): HA 5.131 5.131 4.942 0.189 RESID 90 (L): CA 52.914 52.914 53.114 -0.200 RESID 90 (L): CB 44.107 44.107 42.978 1.129 RESID 91 (Y): N 125.830 125.830 124.503 1.327 RESID 91 (Y): HA 5.349 5.349 5.251 0.098 RESID 91 (Y): CA 56.951 56.951 56.099 0.853 RESID 91 (Y): CB 40.246 40.246 40.347 -0.101 RESID 92 (V): N 121.091 121.091 120.983 0.108 RESID 92 (V): HA 5.474 5.474 4.975 0.499 RESID 92 (V): CA 58.412 58.412 58.848 -0.436 RESID 92 (V): CB 35.357 35.357 35.207 0.150 RESID 93 (M): N 118.712 118.712 120.115 -1.403 RESID 93 (M): HA 5.103 5.103 4.744 0.359 RESID 93 (M): CA 53.151 53.151 54.662 -1.511 RESID 93 (M): CB 36.981 36.981 34.544 2.437 RESID 94 (R): N 122.359 122.359 122.765 -0.406 RESID 94 (R): HA 4.840 4.840 4.754 0.086 RESID 94 (R): CA 54.005 54.005 54.422 -0.417 RESID 94 (R): CB 34.135 34.135 33.188 0.947 RESID 95 (R): N 120.747 120.747 124.115 -3.368 RESID 95 (R): HA 4.616 4.616 4.357 0.259 RESID 95 (R): CA 55.548 55.548 55.737 -0.189 RESID 95 (R): CB 30.811 30.811 31.155 -0.344 RESID 96 (K): N 125.436 125.436 125.533 -0.097 RESID 96 (K): HA 4.364 4.364 4.432 -0.068 RESID 96 (K): CA 54.511 54.511 55.198 -0.687 RESID 96 (K): CB 32.775 32.775 32.078 0.697 N HA C CA CB H RESID 3 (M): -2.699 -0.306 ----- 0.537 -1.508 ----- RESID 4 (E): -0.992 -0.349 ----- 1.091 -0.424 ----- RESID 5 (M): 1.556 0.262 ----- -0.911 -0.503 ----- RESID 6 (E): 1.614 -0.257 ----- -0.964 1.563 ----- RESID 7 (Y): -2.707 0.370 ----- -1.268 1.214 ----- RESID 8 (E): -1.827 -0.365 ----- 1.365 0.669 ----- RESID 9 (E): 0.520 0.256 ----- -0.774 1.406 ----- RESID 10 (I): 2.442 -0.489 ----- 0.628 1.607 ----- RESID 11 (T): 2.349 0.586 ----- 0.188 -0.260 ----- RESID 12 (L): -2.002 -0.076 ----- -1.016 0.557 ----- RESID 13 (E): 0.070 0.143 ----- -0.568 -0.195 ----- RESID 14 (R): -1.183 -0.620 ----- 1.280 1.573 ----- RESID 15 (G): -1.165 ----- ----- -0.072 ----- ----- RESID 16 (N): 2.676 -0.088 ----- 0.923 -0.140 ----- RESID 17 (S): -2.523 0.125 ----- -1.272 -0.641 ----- RESID 18 (G): -1.756 ----- ----- 0.078 ----- ----- RESID 19 (L): ----- 0.239 ----- -0.814 1.536 ----- RESID 20 (G): -0.247 ----- ----- 1.312 ----- ----- RESID 21 (F): 0.403 -0.005 ----- 0.610 0.120 ----- RESID 22 (S): -1.945 1.148 ----- -0.848 -0.803 ----- RESID 23 (I): -4.879 1.058 ----- -1.240 3.587 ----- RESID 24 (A): -5.215 0.117 ----- -1.247 3.100 ----- RESID 25 (G): -2.030 ----- ----- -0.361 ----- ----- RESID 26 (G): 3.085 ----- ----- -1.793 ----- ----- RESID 27 (T): 2.520 -0.750 ----- 1.079 -2.127 ----- RESID 28 (D): -3.832 -0.123 ----- -2.996 -2.054 ----- RESID 29 (N): -1.155 -0.331 ----- 1.044 1.841 ----- RESID 30 (P): ----- 0.022 ----- 1.674 -0.840 ----- RESID 31 (H): 1.683 -0.006 ----- -1.512 -0.599 ----- RESID 32 (I): -3.885 0.018 ----- -2.276 0.433 ----- RESID 33 (G): 6.064 ----- ----- 2.193 ----- ----- RESID 34 (D): 3.646 -0.222 ----- -1.107 -0.711 ----- RESID 35 (D): 1.716 -0.189 ----- -0.219 -0.434 ----- RESID 36 (P): ----- 0.006 ----- 0.035 0.596 ----- RESID 37 (S): 3.172 -0.368 ----- 3.055 -1.460 ----- RESID 38 (I): 2.988 0.346 ----- -1.651 -2.191 ----- RESID 39 (F): 1.317 0.456 ----- 1.120 1.304 ----- RESID 40 (I): 0.422 0.209 ----- -0.053 -0.365 ----- RESID 41 (T): 3.593 0.030 ----- 0.266 -2.283 ----- RESID 42 (K): -1.792 -0.397 ----- 0.970 1.324 ----- RESID 43 (I): 1.743 -0.151 ----- 1.697 -1.360 ----- RESID 44 (I): -0.789 -0.256 ----- 0.030 0.212 ----- RESID 45 (P): ----- -0.209 ----- -0.373 -0.508 ----- RESID 46 (G): 4.890 ----- ----- 0.565 ----- ----- RESID 47 (G): -2.374 ----- ----- 0.720 ----- ----- RESID 48 (A): -0.717 -0.253 ----- 1.070 -1.409 ----- RESID 49 (A): -0.798 -0.046 ----- 0.192 0.758 ----- RESID 50 (A): 7.479 -0.457 ----- 1.246 -0.018 ----- RESID 51 (Q): -0.726 -0.382 ----- 0.775 -0.695 ----- RESID 52 (D): -0.361 -0.360 ----- 1.378 2.085 ----- RESID 53 (G): -4.863 ----- ----- 1.113 ----- ----- RESID 54 (R): 2.409 0.176 ----- 2.381 5.843 ----- RESID 55 (L): -0.780 -0.890 ----- 1.145 -0.718 ----- RESID 56 (R): -2.629 -0.191 ----- -1.681 0.810 ----- RESID 57 (V): 0.488 -0.627 ----- 0.621 -0.639 ----- RESID 58 (N): 8.148 -0.305 ----- 2.757 -0.858 ----- RESID 59 (D): 2.896 -0.137 ----- 0.560 -1.375 ----- RESID 60 (S): 2.480 1.200 ----- -3.883 1.466 ----- RESID 61 (I): 1.446 -0.235 ----- -0.448 0.926 ----- RESID 62 (L): 2.031 -0.365 ----- 0.579 -0.147 ----- RESID 63 (F): -5.684 0.261 ----- -1.058 1.525 ----- RESID 64 (V): -0.406 -0.264 ----- -0.236 -1.969 ----- RESID 65 (N): 3.197 -0.150 ----- 0.426 -1.870 ----- RESID 67 (V): 3.820 -0.560 ----- 2.187 -2.222 ----- RESID 68 (D): 2.834 -0.349 ----- -0.806 1.569 ----- RESID 69 (V): 3.895 0.568 ----- -3.801 -2.201 ----- RESID 70 (R): 3.108 0.298 ----- 1.372 0.387 ----- RESID 71 (E): 2.769 -0.144 ----- -1.502 0.198 ----- RESID 72 (V): 0.302 0.116 ----- -1.422 0.273 ----- RESID 73 (T): 0.382 -0.320 ----- 1.379 -0.466 ----- RESID 74 (H): -0.583 -0.338 ----- 0.928 -1.361 ----- RESID 75 (S): -2.348 -0.226 ----- 0.435 -0.014 ----- RESID 76 (A): 2.940 -0.188 ----- 1.127 -0.063 ----- RESID 77 (A): 2.101 -0.483 ----- 1.533 -1.422 ----- RESID 78 (V): -1.106 -0.506 ----- 0.873 0.040 ----- RESID 79 (E): -0.667 -0.110 ----- -0.042 -0.053 ----- RESID 80 (A): -0.632 -0.286 ----- 0.612 -1.615 ----- RESID 81 (L): 0.141 -0.457 ----- 1.582 -0.793 ----- RESID 82 (K): 4.022 -0.299 ----- 1.508 -0.002 ----- RESID 83 (E): -2.865 -0.015 ----- -0.963 -1.065 ----- RESID 84 (A): -2.140 -0.089 ----- -0.087 1.842 ----- RESID 85 (G): -1.463 ----- ----- -1.804 ----- ----- RESID 86 (S): 1.797 -0.479 ----- 2.123 -0.444 ----- RESID 87 (I): -3.914 -0.259 ----- 0.357 -1.064 ----- RESID 88 (V): 4.123 -0.390 ----- 1.229 -0.237 ----- RESID 89 (R): 0.504 -0.175 ----- 0.463 -0.023 ----- RESID 90 (L): 5.359 0.189 ----- -0.200 1.129 ----- RESID 91 (Y): 1.327 0.098 ----- 0.853 -0.101 ----- RESID 92 (V): 0.108 0.499 ----- -0.436 0.150 ----- RESID 93 (M): -1.403 0.359 ----- -1.511 2.437 ----- RESID 94 (R): -0.406 0.086 ----- -0.417 0.947 ----- RESID 95 (R): -3.368 0.259 ----- -0.189 -0.344 ----- RESID 96 (K): -0.097 -0.068 ----- -0.687 0.697 ----- DATA CS_STAT_INFO N RMS: 2.798 ppm Count: 90 Average Difference: -0.384 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 94 Average Difference: 0.069 +/- 0.397 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: 1.320 ppm Count: 94 Average Difference: -0.121 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 84 Average Difference: -0.032 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 127.170 -3.560 RESID 2 (A): HA 4.289 4.289 4.521 -0.232 RESID 2 (A): CA 52.690 52.690 51.860 0.830 RESID 2 (A): CB 19.373 19.373 19.540 -0.167 RESID 3 (M): N 119.242 119.242 116.377 2.865 RESID 3 (M): HA 4.422 4.422 4.618 -0.196 RESID 3 (M): CA 55.333 55.333 55.426 -0.093 RESID 3 (M): CB 32.744 32.744 33.043 -0.299 RESID 4 (E): N 122.309 122.309 120.362 1.947 RESID 4 (E): HA 4.300 4.300 4.551 -0.251 RESID 4 (E): CA 56.406 56.406 55.051 1.355 RESID 4 (E): CB 30.722 30.722 30.848 -0.126 RESID 5 (M): N 120.131 120.131 118.128 2.003 RESID 5 (M): HA 4.911 4.911 4.625 0.286 RESID 5 (M): CA 53.780 53.780 55.513 -1.733 RESID 5 (M): CB 34.203 34.203 33.428 0.775 RESID 6 (E): N 121.438 121.438 120.213 1.225 RESID 6 (E): HA 4.505 4.505 4.793 -0.288 RESID 6 (E): CA 54.355 54.355 55.169 -0.814 RESID 6 (E): CB 33.034 33.034 31.475 1.559 RESID 7 (Y): N 121.043 121.043 123.746 -2.703 RESID 7 (Y): HA 5.376 5.376 5.021 0.355 RESID 7 (Y): CA 56.096 56.096 57.283 -1.187 RESID 7 (Y): CB 41.311 41.311 40.361 0.950 RESID 8 (E): N 121.986 121.986 122.930 -0.944 RESID 8 (E): HA 4.386 4.386 4.790 -0.404 RESID 8 (E): CA 56.085 56.085 54.944 1.141 RESID 8 (E): CB 33.910 33.910 33.428 0.482 RESID 9 (E): N 125.727 125.727 123.269 2.458 RESID 9 (E): HA 5.138 5.138 4.997 0.141 RESID 9 (E): CA 54.805 54.805 55.648 -0.843 RESID 9 (E): CB 31.112 31.112 30.251 0.861 RESID 10 (I): N 130.210 130.210 127.662 2.548 RESID 10 (I): HA 3.943 3.943 4.470 -0.527 RESID 10 (I): CA 61.192 61.192 60.523 0.669 RESID 10 (I): CB 42.613 42.613 41.140 1.473 RESID 11 (T): N 124.067 124.067 121.995 2.072 RESID 11 (T): HA 5.212 5.212 4.618 0.594 RESID 11 (T): CA 61.750 61.750 61.427 0.323 RESID 11 (T): CB 69.466 69.466 70.092 -0.626 RESID 12 (L): N 125.136 125.136 126.849 -1.713 RESID 12 (L): HA 4.706 4.706 4.830 -0.124 RESID 12 (L): CA 52.502 52.502 53.301 -0.799 RESID 12 (L): CB 46.328 46.328 45.773 0.555 RESID 13 (E): N 121.986 121.986 122.430 -0.444 RESID 13 (E): HA 4.907 4.907 4.860 0.047 RESID 13 (E): CA 54.265 54.265 55.151 -0.886 RESID 13 (E): CB 30.279 30.279 30.718 -0.439 RESID 14 (R): N 125.922 125.922 128.729 -2.807 RESID 14 (R): HA 3.543 3.543 4.164 -0.621 RESID 14 (R): CA 58.078 58.078 56.821 1.257 RESID 14 (R): CB 31.572 31.572 30.526 1.046 RESID 15 (G): N 113.035 113.035 112.556 0.479 RESID 15 (G): CA 44.108 44.108 44.394 -0.286 RESID 16 (N): N 120.641 120.641 117.105 3.536 RESID 16 (N): HA 4.402 4.402 4.621 -0.219 RESID 16 (N): CA 55.880 55.880 54.581 1.299 RESID 16 (N): CB 38.063 38.063 38.641 -0.578 RESID 17 (S): N 111.943 111.943 113.882 -1.939 RESID 17 (S): HA 4.598 4.598 4.671 -0.073 RESID 17 (S): CA 56.829 56.829 59.050 -2.220 RESID 17 (S): CB 63.185 63.185 64.181 -0.996 RESID 18 (G): N 108.890 108.890 109.133 -0.243 RESID 18 (G): CA 44.643 44.643 44.672 -0.029 RESID 19 (L): HA 4.188 4.188 3.840 0.348 RESID 19 (L): CA 56.420 56.420 56.447 -0.027 RESID 19 (L): CB 42.169 42.169 40.910 1.259 RESID 20 (G): N 106.101 106.101 105.438 0.663 RESID 20 (G): CA 46.362 46.362 44.746 1.616 RESID 21 (F): N 117.144 117.144 116.066 1.078 RESID 21 (F): HA 5.146 5.146 5.077 0.069 RESID 21 (F): CA 56.321 56.321 55.574 0.747 RESID 21 (F): CB 40.716 40.716 40.862 -0.146 RESID 22 (S): N 113.822 113.822 115.365 -1.543 RESID 22 (S): HA 5.765 5.765 4.674 1.091 RESID 22 (S): CA 56.474 56.474 57.278 -0.804 RESID 22 (S): CB 65.095 65.095 66.142 -1.047 RESID 23 (I): N 114.674 114.674 119.780 -5.106 RESID 23 (I): HA 5.746 5.746 4.661 1.085 RESID 23 (I): CA 58.284 58.284 59.507 -1.222 RESID 23 (I): CB 42.679 42.679 39.654 3.025 RESID 24 (A): N 123.084 123.084 128.984 -5.900 RESID 24 (A): HA 5.041 5.041 4.740 0.301 RESID 24 (A): CA 49.567 49.567 51.261 -1.694 RESID 24 (A): CB 23.764 23.764 20.089 3.675 RESID 25 (G): N 106.991 106.991 108.936 -1.945 RESID 25 (G): CA 44.904 44.904 45.322 -0.418 RESID 26 (G): N 108.474 108.474 105.440 3.034 RESID 26 (G): CA 43.533 43.533 45.230 -1.697 RESID 27 (T): N 113.603 113.603 111.909 1.694 RESID 27 (T): HA 3.844 3.844 4.507 -0.663 RESID 27 (T): CA 64.151 64.151 63.321 0.830 RESID 27 (T): CB 67.979 67.979 70.285 -2.306 RESID 28 (D): N 116.979 116.979 120.539 -3.560 RESID 28 (D): HA 4.521 4.521 4.700 -0.179 RESID 28 (D): CA 51.997 51.997 54.701 -2.704 RESID 28 (D): CB 39.198 39.198 41.370 -2.172 RESID 29 (N): N 119.889 119.889 120.198 -0.309 RESID 29 (N): HA 4.877 4.877 5.057 -0.180 RESID 29 (N): CA 52.786 52.786 50.889 1.897 RESID 29 (N): CB 41.288 41.288 39.648 1.640 RESID 30 (P): HA 4.588 4.588 4.611 -0.023 RESID 30 (P): CA 64.383 64.383 63.002 1.381 RESID 30 (P): CB 31.725 31.725 32.758 -1.033 RESID 31 (H): N 122.889 122.889 119.075 3.814 RESID 31 (H): HA 4.706 4.706 4.581 0.125 RESID 31 (H): CA 56.079 56.079 57.803 -1.724 RESID 31 (H): CB 30.648 30.648 30.703 -0.055 RESID 32 (I): N 115.082 115.082 114.482 0.600 RESID 32 (I): HA 3.996 3.996 4.537 -0.541 RESID 32 (I): CA 59.065 59.065 62.496 -3.431 RESID 32 (I): CB 40.233 40.233 39.535 0.698 RESID 33 (G): N 114.196 114.196 107.541 6.655 RESID 33 (G): CA 47.208 47.208 45.605 1.603 RESID 34 (D): N 124.358 124.358 119.148 5.210 RESID 34 (D): HA 4.587 4.587 4.437 0.150 RESID 34 (D): CA 52.616 52.616 54.539 -1.923 RESID 34 (D): CB 40.651 40.651 40.577 0.074 RESID 35 (D): N 123.575 123.575 122.602 0.973 RESID 35 (D): HA 4.777 4.777 4.929 -0.152 RESID 35 (D): CA 51.535 51.535 52.049 -0.514 RESID 35 (D): CB 41.908 41.908 42.224 -0.316 RESID 36 (P): HA 4.494 4.494 4.694 -0.200 RESID 36 (P): CA 63.320 63.320 63.635 -0.315 RESID 36 (P): CB 32.945 32.945 32.491 0.454 RESID 37 (S): N 117.452 117.452 114.751 2.701 RESID 37 (S): HA 4.077 4.077 4.453 -0.376 RESID 37 (S): CA 60.109 60.109 57.123 2.986 RESID 37 (S): CB 63.043 63.043 64.091 -1.048 RESID 38 (I): N 123.464 123.464 121.582 1.882 RESID 38 (I): HA 4.678 4.678 4.477 0.201 RESID 38 (I): CA 57.491 57.491 59.148 -1.657 RESID 38 (I): CB 34.905 34.905 36.700 -1.795 RESID 39 (F): N 124.567 124.567 123.734 0.833 RESID 39 (F): HA 5.342 5.342 4.885 0.457 RESID 39 (F): CA 56.573 56.573 55.703 0.870 RESID 39 (F): CB 44.095 44.095 43.008 1.087 RESID 40 (I): N 119.768 119.768 119.432 0.336 RESID 40 (I): HA 4.601 4.601 4.385 0.216 RESID 40 (I): CA 60.296 60.296 60.394 -0.098 RESID 40 (I): CB 37.033 37.033 37.136 -0.103 RESID 41 (T): N 118.591 118.591 115.155 3.436 RESID 41 (T): HA 4.530 4.530 4.502 0.028 RESID 41 (T): CA 62.101 62.101 61.735 0.366 RESID 41 (T): CB 68.728 68.728 70.944 -2.216 RESID 42 (K): N 121.511 121.511 123.388 -1.877 RESID 42 (K): HA 4.273 4.273 4.670 -0.397 RESID 42 (K): CA 56.565 56.565 55.598 0.967 RESID 42 (K): CB 36.076 36.076 34.871 1.205 RESID 43 (I): N 126.187 126.187 124.354 1.833 RESID 43 (I): HA 4.290 4.290 4.440 -0.150 RESID 43 (I): CA 59.922 59.922 58.235 1.687 RESID 43 (I): CB 38.183 38.183 39.729 -1.546 RESID 44 (I): N 128.532 128.532 129.072 -0.540 RESID 44 (I): HA 4.154 4.154 4.432 -0.278 RESID 44 (I): CA 59.019 59.019 58.856 0.163 RESID 44 (I): CB 38.216 38.216 38.025 0.191 RESID 45 (P): HA 4.181 4.181 4.393 -0.212 RESID 45 (P): CA 64.113 64.113 64.489 -0.376 RESID 45 (P): CB 31.385 31.385 31.873 -0.488 RESID 46 (G): N 111.733 111.733 106.628 5.105 RESID 46 (G): CA 45.363 45.363 44.421 0.942 RESID 47 (G): N 106.686 106.686 108.333 -1.647 RESID 47 (G): CA 44.651 44.651 43.769 0.882 RESID 48 (A): N 120.883 120.883 122.171 -1.288 RESID 48 (A): HA 4.028 4.028 4.283 -0.255 RESID 48 (A): CA 55.583 55.583 54.189 1.394 RESID 48 (A): CB 17.954 17.954 19.476 -1.522 RESID 49 (A): N 119.457 119.457 119.996 -0.539 RESID 49 (A): HA 4.178 4.178 4.167 0.011 RESID 49 (A): CA 54.808 54.808 54.702 0.106 RESID 49 (A): CB 18.874 18.874 18.335 0.539 RESID 50 (A): N 127.017 127.017 119.737 7.280 RESID 50 (A): HA 3.913 3.913 4.556 -0.643 RESID 50 (A): CA 54.904 54.904 53.758 1.146 RESID 50 (A): CB 18.788 18.788 18.757 0.031 RESID 51 (Q): N 117.131 117.131 117.961 -0.830 RESID 51 (Q): HA 3.901 3.901 4.304 -0.403 RESID 51 (Q): CA 58.538 58.538 57.797 0.741 RESID 51 (Q): CB 28.698 28.698 29.452 -0.754 RESID 52 (D): N 118.091 118.091 118.863 -0.772 RESID 52 (D): HA 4.361 4.361 4.735 -0.374 RESID 52 (D): CA 56.900 56.900 55.464 1.437 RESID 52 (D): CB 43.711 43.711 41.477 2.234 RESID 53 (G): N 102.763 102.763 107.615 -4.852 RESID 53 (G): CA 46.365 46.365 45.390 0.975 RESID 54 (R): N 119.861 119.861 117.762 2.099 RESID 54 (R): HA 4.173 4.173 4.003 0.170 RESID 54 (R): CA 58.375 58.375 55.767 2.608 RESID 54 (R): CB 33.306 33.306 27.608 5.697 RESID 55 (L): N 120.459 120.459 121.460 -1.001 RESID 55 (L): HA 3.768 3.768 4.626 -0.858 RESID 55 (L): CA 55.238 55.238 54.141 1.097 RESID 55 (L): CB 43.340 43.340 44.049 -0.709 RESID 56 (R): N 122.213 122.213 125.324 -3.111 RESID 56 (R): HA 4.440 4.440 4.597 -0.157 RESID 56 (R): CA 53.209 53.209 54.899 -1.690 RESID 56 (R): CB 32.830 32.830 32.117 0.713 RESID 57 (V): N 120.461 120.461 122.120 -1.659 RESID 57 (V): HA 3.152 3.152 3.809 -0.657 RESID 57 (V): CA 65.524 65.524 65.029 0.495 RESID 57 (V): CB 31.161 31.161 32.119 -0.958 RESID 58 (N): N 120.800 120.800 114.865 5.935 RESID 58 (N): HA 4.290 4.290 4.709 -0.419 RESID 58 (N): CA 56.348 56.348 53.485 2.863 RESID 58 (N): CB 36.993 36.993 38.229 -1.236 RESID 59 (D): N 122.628 122.628 119.215 3.413 RESID 59 (D): HA 4.553 4.553 4.637 -0.084 RESID 59 (D): CA 56.411 56.411 55.834 0.577 RESID 59 (D): CB 40.700 40.700 42.128 -1.428 RESID 60 (S): N 115.152 115.152 112.208 2.944 RESID 60 (S): HA 5.391 5.391 4.212 1.179 RESID 60 (S): CA 55.105 55.105 59.300 -4.195 RESID 60 (S): CB 65.259 65.259 63.791 1.468 RESID 61 (I): N 123.216 123.216 121.805 1.411 RESID 61 (I): HA 3.908 3.908 4.152 -0.244 RESID 61 (I): CA 61.464 61.464 61.758 -0.294 RESID 61 (I): CB 39.078 39.078 38.018 1.060 RESID 62 (L): N 126.711 126.711 123.712 2.999 RESID 62 (L): HA 4.200 4.200 4.610 -0.410 RESID 62 (L): CA 56.647 56.647 56.011 0.636 RESID 62 (L): CB 43.130 43.130 43.387 -0.257 RESID 63 (F): N 111.486 111.486 117.413 -5.927 RESID 63 (F): HA 5.443 5.443 5.204 0.239 RESID 63 (F): CA 56.125 56.125 56.694 -0.569 RESID 63 (F): CB 44.235 44.235 42.535 1.700 RESID 64 (V): N 120.758 120.758 117.405 3.353 RESID 64 (V): HA 4.309 4.309 4.869 -0.560 RESID 64 (V): CA 60.564 60.564 59.779 0.785 RESID 64 (V): CB 33.036 33.036 33.097 -0.061 RESID 65 (N): N 126.150 126.150 122.811 3.339 RESID 65 (N): HA 4.225 4.225 4.313 -0.088 RESID 65 (N): CA 56.045 56.045 57.145 -1.100 RESID 65 (N): CB 36.248 36.248 37.984 -1.736 RESID 67 (V): N 124.346 124.346 119.752 4.594 RESID 67 (V): HA 3.817 3.817 4.681 -0.864 RESID 67 (V): CA 63.442 63.442 60.507 2.935 RESID 67 (V): CB 32.045 32.045 33.922 -1.877 RESID 68 (D): N 127.980 127.980 122.903 5.077 RESID 68 (D): HA 3.971 3.971 4.291 -0.320 RESID 68 (D): CA 53.085 53.085 53.480 -0.395 RESID 68 (D): CB 41.169 41.169 40.128 1.041 RESID 69 (V): N 120.432 120.432 121.877 -1.445 RESID 69 (V): HA 4.637 4.637 3.973 0.664 RESID 69 (V): CA 58.985 58.985 62.356 -3.371 RESID 69 (V): CB 29.893 29.893 32.523 -2.630 RESID 70 (R): N 122.630 122.630 120.044 2.586 RESID 70 (R): HA 4.132 4.132 3.878 0.254 RESID 70 (R): CA 59.768 59.768 57.658 2.110 RESID 70 (R): CB 30.571 30.571 30.099 0.472 RESID 71 (E): N 120.164 120.164 118.559 1.605 RESID 71 (E): HA 4.293 4.293 4.414 -0.121 RESID 71 (E): CA 54.654 54.654 55.797 -1.143 RESID 71 (E): CB 30.330 30.330 30.671 -0.341 RESID 72 (V): N 118.241 118.241 118.620 -0.379 RESID 72 (V): HA 4.804 4.804 4.532 0.272 RESID 72 (V): CA 58.348 58.348 59.562 -1.214 RESID 72 (V): CB 35.987 35.987 34.898 1.089 RESID 73 (T): N 109.907 109.907 110.736 -0.829 RESID 73 (T): HA 4.311 4.311 4.553 -0.242 RESID 73 (T): CA 61.446 61.446 61.271 0.175 RESID 73 (T): CB 70.324 70.324 70.280 0.044 RESID 74 (H): N 122.235 122.235 119.799 2.436 RESID 74 (H): HA 3.882 3.882 4.119 -0.237 RESID 74 (H): CA 61.669 61.669 59.323 2.346 RESID 74 (H): CB 28.523 28.523 29.162 -0.639 RESID 75 (S): N 111.076 111.076 114.285 -3.209 RESID 75 (S): HA 3.962 3.962 4.075 -0.113 RESID 75 (S): CA 61.889 61.889 60.193 1.696 RESID 75 (S): CB 62.708 62.708 62.274 0.434 RESID 76 (A): N 125.241 125.241 121.083 4.158 RESID 76 (A): HA 4.064 4.064 4.209 -0.145 RESID 76 (A): CA 54.996 54.996 53.799 1.197 RESID 76 (A): CB 18.362 18.362 18.488 -0.126 RESID 77 (A): N 123.063 123.063 120.104 2.959 RESID 77 (A): HA 3.800 3.800 4.384 -0.584 RESID 77 (A): CA 55.484 55.484 53.611 1.873 RESID 77 (A): CB 17.982 17.982 19.457 -1.475 RESID 78 (V): N 117.348 117.348 118.642 -1.294 RESID 78 (V): HA 3.116 3.116 3.621 -0.505 RESID 78 (V): CA 67.295 67.295 66.316 0.979 RESID 78 (V): CB 31.696 31.696 31.879 -0.183 RESID 79 (E): N 119.021 119.021 119.472 -0.451 RESID 79 (E): HA 3.872 3.872 4.035 -0.163 RESID 79 (E): CA 59.240 59.240 59.105 0.135 RESID 79 (E): CB 29.089 29.089 29.281 -0.192 RESID 80 (A): N 120.115 120.115 120.306 -0.191 RESID 80 (A): HA 3.968 3.968 4.278 -0.310 RESID 80 (A): CA 54.713 54.713 54.072 0.642 RESID 80 (A): CB 17.056 17.056 18.848 -1.792 RESID 81 (L): N 116.561 116.561 116.277 0.284 RESID 81 (L): HA 3.801 3.801 4.300 -0.499 RESID 81 (L): CA 58.295 58.295 56.637 1.658 RESID 81 (L): CB 41.622 41.622 42.542 -0.920 RESID 82 (K): N 121.600 121.600 117.769 3.831 RESID 82 (K): HA 3.964 3.964 4.231 -0.267 RESID 82 (K): CA 59.850 59.850 58.381 1.469 RESID 82 (K): CB 32.862 32.862 32.992 -0.130 RESID 83 (E): N 115.395 115.395 117.770 -2.375 RESID 83 (E): HA 4.309 4.309 4.255 0.054 RESID 83 (E): CA 56.126 56.126 57.170 -1.044 RESID 83 (E): CB 28.854 28.854 29.714 -0.860 RESID 84 (A): N 119.693 119.693 121.718 -2.025 RESID 84 (A): HA 4.115 4.115 4.231 -0.116 RESID 84 (A): CA 53.396 53.396 53.348 0.048 RESID 84 (A): CB 20.526 20.526 18.727 1.799 RESID 85 (G): N 104.439 104.439 106.089 -1.650 RESID 85 (G): CA 43.766 43.766 45.953 -2.187 RESID 86 (S): N 115.110 115.110 114.066 1.044 RESID 86 (S): HA 4.129 4.129 4.654 -0.525 RESID 86 (S): CA 61.282 61.282 59.160 2.122 RESID 86 (S): CB 63.430 63.430 64.990 -1.560 RESID 87 (I): N 120.535 120.535 122.981 -2.446 RESID 87 (I): HA 4.643 4.643 4.830 -0.187 RESID 87 (I): CA 59.954 59.954 59.374 0.580 RESID 87 (I): CB 38.233 38.233 38.699 -0.466 RESID 88 (V): N 127.851 127.851 122.500 5.351 RESID 88 (V): HA 4.258 4.258 4.704 -0.446 RESID 88 (V): CA 61.734 61.734 60.124 1.610 RESID 88 (V): CB 34.214 34.214 34.312 -0.098 RESID 89 (R): N 127.712 127.712 127.506 0.206 RESID 89 (R): HA 4.791 4.791 4.965 -0.174 RESID 89 (R): CA 54.776 54.776 54.316 0.460 RESID 89 (R): CB 30.802 30.802 30.992 -0.190 RESID 90 (L): N 127.483 127.483 122.425 5.058 RESID 90 (L): HA 5.131 5.131 4.981 0.150 RESID 90 (L): CA 52.914 52.914 53.059 -0.145 RESID 90 (L): CB 44.107 44.107 42.780 1.327 RESID 91 (Y): N 125.830 125.830 125.658 0.172 RESID 91 (Y): HA 5.349 5.349 5.342 0.007 RESID 91 (Y): CA 56.951 56.951 55.865 1.086 RESID 91 (Y): CB 40.246 40.246 40.365 -0.119 RESID 92 (V): N 121.091 121.091 123.092 -2.001 RESID 92 (V): HA 5.474 5.474 5.019 0.455 RESID 92 (V): CA 58.412 58.412 58.734 -0.322 RESID 92 (V): CB 35.357 35.357 35.014 0.343 RESID 93 (M): N 118.712 118.712 119.854 -1.142 RESID 93 (M): HA 5.103 5.103 4.693 0.410 RESID 93 (M): CA 53.151 53.151 54.271 -1.120 RESID 93 (M): CB 36.981 36.981 34.224 2.757 RESID 94 (R): N 122.359 122.359 123.553 -1.194 RESID 94 (R): HA 4.840 4.840 4.718 0.122 RESID 94 (R): CA 54.005 54.005 54.397 -0.392 RESID 94 (R): CB 34.135 34.135 33.701 0.434 RESID 95 (R): N 120.747 120.747 123.536 -2.789 RESID 95 (R): HA 4.616 4.616 4.312 0.304 RESID 95 (R): CA 55.548 55.548 55.549 -0.001 RESID 95 (R): CB 30.811 30.811 31.200 -0.388 RESID 96 (K): N 125.436 125.436 124.517 0.919 RESID 96 (K): HA 4.364 4.364 4.369 -0.005 RESID 96 (K): CA 54.511 54.511 55.299 -0.788 RESID 96 (K): CB 32.775 32.775 31.376 1.399 N HA C CA CB H RESID 3 (M): 2.865 -0.196 ----- -0.093 -0.299 ----- RESID 4 (E): 1.947 -0.251 ----- 1.355 -0.126 ----- RESID 5 (M): 2.003 0.286 ----- -1.733 0.775 ----- RESID 6 (E): 1.225 -0.288 ----- -0.814 1.559 ----- RESID 7 (Y): -2.703 0.355 ----- -1.187 0.950 ----- RESID 8 (E): -0.944 -0.404 ----- 1.141 0.482 ----- RESID 9 (E): 2.458 0.141 ----- -0.843 0.861 ----- RESID 10 (I): 2.548 -0.527 ----- 0.669 1.473 ----- RESID 11 (T): 2.072 0.594 ----- 0.323 -0.626 ----- RESID 12 (L): -1.713 -0.124 ----- -0.799 0.555 ----- RESID 13 (E): -0.444 0.047 ----- -0.886 -0.439 ----- RESID 14 (R): -2.807 -0.621 ----- 1.257 1.046 ----- RESID 15 (G): 0.479 ----- ----- -0.286 ----- ----- RESID 16 (N): 3.536 -0.219 ----- 1.299 -0.578 ----- RESID 17 (S): -1.939 -0.073 ----- -2.220 -0.996 ----- RESID 18 (G): -0.243 ----- ----- -0.029 ----- ----- RESID 19 (L): ----- 0.348 ----- -0.027 1.259 ----- RESID 20 (G): 0.663 ----- ----- 1.616 ----- ----- RESID 21 (F): 1.078 0.069 ----- 0.747 -0.146 ----- RESID 22 (S): -1.543 1.091 ----- -0.804 -1.047 ----- RESID 23 (I): -5.106 1.085 ----- -1.222 3.025 ----- RESID 24 (A): -5.900 0.301 ----- -1.694 3.675 ----- RESID 25 (G): -1.945 ----- ----- -0.418 ----- ----- RESID 26 (G): 3.034 ----- ----- -1.697 ----- ----- RESID 27 (T): 1.694 -0.663 ----- 0.830 -2.306 ----- RESID 28 (D): -3.560 -0.179 ----- -2.704 -2.172 ----- RESID 29 (N): -0.309 -0.180 ----- 1.897 1.640 ----- RESID 30 (P): ----- -0.023 ----- 1.381 -1.033 ----- RESID 31 (H): 3.814 0.125 ----- -1.724 -0.055 ----- RESID 32 (I): 0.600 -0.541 ----- -3.431 0.698 ----- RESID 33 (G): 6.655 ----- ----- 1.603 ----- ----- RESID 34 (D): 5.210 0.150 ----- -1.923 0.074 ----- RESID 35 (D): 0.973 -0.152 ----- -0.514 -0.316 ----- RESID 36 (P): ----- -0.200 ----- -0.315 0.454 ----- RESID 37 (S): 2.701 -0.376 ----- 2.986 -1.048 ----- RESID 38 (I): 1.882 0.201 ----- -1.657 -1.795 ----- RESID 39 (F): 0.833 0.457 ----- 0.870 1.087 ----- RESID 40 (I): 0.336 0.216 ----- -0.098 -0.103 ----- RESID 41 (T): 3.436 0.028 ----- 0.366 -2.216 ----- RESID 42 (K): -1.877 -0.397 ----- 0.967 1.205 ----- RESID 43 (I): 1.833 -0.150 ----- 1.687 -1.546 ----- RESID 44 (I): -0.540 -0.278 ----- 0.163 0.191 ----- RESID 45 (P): ----- -0.212 ----- -0.376 -0.488 ----- RESID 46 (G): 5.105 ----- ----- 0.942 ----- ----- RESID 47 (G): -1.647 ----- ----- 0.882 ----- ----- RESID 48 (A): -1.288 -0.255 ----- 1.394 -1.522 ----- RESID 49 (A): -0.539 0.011 ----- 0.106 0.539 ----- RESID 50 (A): 7.280 -0.643 ----- 1.146 0.031 ----- RESID 51 (Q): -0.830 -0.403 ----- 0.741 -0.754 ----- RESID 52 (D): -0.772 -0.374 ----- 1.437 2.234 ----- RESID 53 (G): -4.852 ----- ----- 0.975 ----- ----- RESID 54 (R): 2.099 0.170 ----- 2.608 5.697 ----- RESID 55 (L): -1.001 -0.858 ----- 1.097 -0.709 ----- RESID 56 (R): -3.111 -0.157 ----- -1.690 0.713 ----- RESID 57 (V): -1.659 -0.657 ----- 0.495 -0.958 ----- RESID 58 (N): 5.935 -0.419 ----- 2.863 -1.236 ----- RESID 59 (D): 3.413 -0.084 ----- 0.577 -1.428 ----- RESID 60 (S): 2.944 1.179 ----- -4.195 1.468 ----- RESID 61 (I): 1.411 -0.244 ----- -0.294 1.060 ----- RESID 62 (L): 2.999 -0.410 ----- 0.636 -0.257 ----- RESID 63 (F): -5.927 0.239 ----- -0.569 1.700 ----- RESID 64 (V): 3.353 -0.560 ----- 0.785 -0.061 ----- RESID 65 (N): 3.339 -0.088 ----- -1.100 -1.736 ----- RESID 67 (V): 4.594 -0.864 ----- 2.935 -1.877 ----- RESID 68 (D): 5.077 -0.320 ----- -0.395 1.041 ----- RESID 69 (V): -1.445 0.664 ----- -3.371 -2.630 ----- RESID 70 (R): 2.586 0.254 ----- 2.110 0.472 ----- RESID 71 (E): 1.605 -0.121 ----- -1.143 -0.341 ----- RESID 72 (V): -0.379 0.272 ----- -1.214 1.089 ----- RESID 73 (T): -0.829 -0.242 ----- 0.175 0.044 ----- RESID 74 (H): 2.436 -0.237 ----- 2.346 -0.639 ----- RESID 75 (S): -3.209 -0.113 ----- 1.696 0.434 ----- RESID 76 (A): 4.158 -0.145 ----- 1.197 -0.126 ----- RESID 77 (A): 2.959 -0.584 ----- 1.873 -1.475 ----- RESID 78 (V): -1.294 -0.505 ----- 0.979 -0.183 ----- RESID 79 (E): -0.451 -0.163 ----- 0.135 -0.192 ----- RESID 80 (A): -0.191 -0.310 ----- 0.642 -1.792 ----- RESID 81 (L): 0.284 -0.499 ----- 1.658 -0.920 ----- RESID 82 (K): 3.831 -0.267 ----- 1.469 -0.130 ----- RESID 83 (E): -2.375 0.054 ----- -1.044 -0.860 ----- RESID 84 (A): -2.025 -0.116 ----- 0.048 1.799 ----- RESID 85 (G): -1.650 ----- ----- -2.187 ----- ----- RESID 86 (S): 1.044 -0.525 ----- 2.122 -1.560 ----- RESID 87 (I): -2.446 -0.187 ----- 0.580 -0.466 ----- RESID 88 (V): 5.351 -0.446 ----- 1.610 -0.098 ----- RESID 89 (R): 0.206 -0.174 ----- 0.460 -0.190 ----- RESID 90 (L): 5.058 0.150 ----- -0.145 1.327 ----- RESID 91 (Y): 0.172 0.007 ----- 1.086 -0.119 ----- RESID 92 (V): -2.001 0.455 ----- -0.322 0.343 ----- RESID 93 (M): -1.142 0.410 ----- -1.120 2.757 ----- RESID 94 (R): -1.194 0.122 ----- -0.392 0.434 ----- RESID 95 (R): -2.789 0.304 ----- -0.001 -0.388 ----- RESID 96 (K): 0.919 -0.005 ----- -0.788 1.399 ----- DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 90 Average Difference: -0.576 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 94 Average Difference: 0.083 +/- 0.414 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: 1.439 ppm Count: 94 Average Difference: -0.152 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 84 Average Difference: -0.065 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 128.113 -4.503 RESID 2 (A): HA 4.289 4.289 4.893 -0.604 RESID 2 (A): CA 52.690 52.690 51.856 0.834 RESID 2 (A): CB 19.373 19.373 20.284 -0.911 RESID 3 (M): N 119.242 119.242 119.840 -0.598 RESID 3 (M): HA 4.422 4.422 4.695 -0.273 RESID 3 (M): CA 55.333 55.333 55.449 -0.116 RESID 3 (M): CB 32.744 32.744 32.940 -0.196 RESID 4 (E): N 122.309 122.309 120.156 2.153 RESID 4 (E): HA 4.300 4.300 4.513 -0.213 RESID 4 (E): CA 56.406 56.406 55.238 1.168 RESID 4 (E): CB 30.722 30.722 30.994 -0.272 RESID 5 (M): N 120.131 120.131 117.949 2.182 RESID 5 (M): HA 4.911 4.911 4.574 0.337 RESID 5 (M): CA 53.780 53.780 55.609 -1.829 RESID 5 (M): CB 34.203 34.203 33.354 0.849 RESID 6 (E): N 121.438 121.438 119.879 1.559 RESID 6 (E): HA 4.505 4.505 4.796 -0.291 RESID 6 (E): CA 54.355 54.355 55.187 -0.832 RESID 6 (E): CB 33.034 33.034 31.479 1.555 RESID 7 (Y): N 121.043 121.043 123.670 -2.627 RESID 7 (Y): HA 5.376 5.376 5.013 0.363 RESID 7 (Y): CA 56.096 56.096 57.342 -1.246 RESID 7 (Y): CB 41.311 41.311 40.133 1.178 RESID 8 (E): N 121.986 121.986 123.470 -1.484 RESID 8 (E): HA 4.386 4.386 4.784 -0.398 RESID 8 (E): CA 56.085 56.085 54.597 1.488 RESID 8 (E): CB 33.910 33.910 33.278 0.632 RESID 9 (E): N 125.727 125.727 125.025 0.702 RESID 9 (E): HA 5.138 5.138 4.958 0.180 RESID 9 (E): CA 54.805 54.805 55.577 -0.772 RESID 9 (E): CB 31.112 31.112 29.992 1.120 RESID 10 (I): N 130.210 130.210 127.501 2.709 RESID 10 (I): HA 3.943 3.943 4.485 -0.542 RESID 10 (I): CA 61.192 61.192 60.466 0.726 RESID 10 (I): CB 42.613 42.613 41.126 1.487 RESID 11 (T): N 124.067 124.067 119.587 4.480 RESID 11 (T): HA 5.212 5.212 4.694 0.518 RESID 11 (T): CA 61.750 61.750 61.303 0.447 RESID 11 (T): CB 69.466 69.466 69.907 -0.441 RESID 12 (L): N 125.136 125.136 125.182 -0.046 RESID 12 (L): HA 4.706 4.706 4.874 -0.168 RESID 12 (L): CA 52.502 52.502 53.486 -0.984 RESID 12 (L): CB 46.328 46.328 46.087 0.241 RESID 13 (E): N 121.986 121.986 120.439 1.547 RESID 13 (E): HA 4.907 4.907 4.724 0.183 RESID 13 (E): CA 54.265 54.265 55.444 -1.179 RESID 13 (E): CB 30.279 30.279 30.523 -0.244 RESID 14 (R): N 125.922 125.922 126.349 -0.427 RESID 14 (R): HA 3.543 3.543 4.190 -0.647 RESID 14 (R): CA 58.078 58.078 56.103 1.975 RESID 14 (R): CB 31.572 31.572 30.131 1.440 RESID 15 (G): N 113.035 113.035 117.371 -4.336 RESID 15 (G): CA 44.108 44.108 46.756 -2.648 RESID 16 (N): N 120.641 120.641 121.571 -0.930 RESID 16 (N): HA 4.402 4.402 4.550 -0.148 RESID 16 (N): CA 55.880 55.880 55.255 0.625 RESID 16 (N): CB 38.063 38.063 38.298 -0.235 RESID 17 (S): N 111.943 111.943 114.786 -2.843 RESID 17 (S): HA 4.598 4.598 4.521 0.077 RESID 17 (S): CA 56.829 56.829 58.728 -1.899 RESID 17 (S): CB 63.185 63.185 64.031 -0.846 RESID 18 (G): N 108.890 108.890 110.662 -1.772 RESID 18 (G): CA 44.643 44.643 44.514 0.129 RESID 19 (L): HA 4.188 4.188 4.303 -0.115 RESID 19 (L): CA 56.420 56.420 55.348 1.072 RESID 19 (L): CB 42.169 42.169 42.024 0.145 RESID 20 (G): N 106.101 106.101 114.660 -8.559 RESID 20 (G): CA 46.362 46.362 44.510 1.852 RESID 21 (F): N 117.144 117.144 117.710 -0.566 RESID 21 (F): HA 5.146 5.146 4.881 0.265 RESID 21 (F): CA 56.321 56.321 55.962 0.359 RESID 21 (F): CB 40.716 40.716 40.681 0.035 RESID 22 (S): N 113.822 113.822 114.638 -0.816 RESID 22 (S): HA 5.765 5.765 4.681 1.084 RESID 22 (S): CA 56.474 56.474 57.186 -0.712 RESID 22 (S): CB 65.095 65.095 65.704 -0.609 RESID 23 (I): N 114.674 114.674 119.313 -4.639 RESID 23 (I): HA 5.746 5.746 4.592 1.154 RESID 23 (I): CA 58.284 58.284 59.350 -1.066 RESID 23 (I): CB 42.679 42.679 39.261 3.418 RESID 24 (A): N 123.084 123.084 128.365 -5.281 RESID 24 (A): HA 5.041 5.041 4.989 0.052 RESID 24 (A): CA 49.567 49.567 50.740 -1.173 RESID 24 (A): CB 23.764 23.764 20.782 2.982 RESID 25 (G): N 106.991 106.991 109.255 -2.264 RESID 25 (G): CA 44.904 44.904 45.247 -0.343 RESID 26 (G): N 108.474 108.474 105.265 3.209 RESID 26 (G): CA 43.533 43.533 45.353 -1.820 RESID 27 (T): N 113.603 113.603 112.863 0.740 RESID 27 (T): HA 3.844 3.844 4.479 -0.635 RESID 27 (T): CA 64.151 64.151 63.609 0.542 RESID 27 (T): CB 67.979 67.979 70.335 -2.356 RESID 28 (D): N 116.979 116.979 119.531 -2.552 RESID 28 (D): HA 4.521 4.521 4.665 -0.144 RESID 28 (D): CA 51.997 51.997 54.375 -2.378 RESID 28 (D): CB 39.198 39.198 41.234 -2.036 RESID 29 (N): N 119.889 119.889 120.073 -0.184 RESID 29 (N): HA 4.877 4.877 5.124 -0.247 RESID 29 (N): CA 52.786 52.786 51.663 1.123 RESID 29 (N): CB 41.288 41.288 39.321 1.967 RESID 30 (P): HA 4.588 4.588 4.781 -0.193 RESID 30 (P): CA 64.383 64.383 62.816 1.567 RESID 30 (P): CB 31.725 31.725 32.692 -0.967 RESID 31 (H): N 122.889 122.889 121.122 1.767 RESID 31 (H): HA 4.706 4.706 4.543 0.163 RESID 31 (H): CA 56.079 56.079 57.806 -1.728 RESID 31 (H): CB 30.648 30.648 30.389 0.260 RESID 32 (I): N 115.082 115.082 118.362 -3.280 RESID 32 (I): HA 3.996 3.996 4.146 -0.150 RESID 32 (I): CA 59.065 59.065 60.962 -1.897 RESID 32 (I): CB 40.233 40.233 38.512 1.721 RESID 33 (G): N 114.196 114.196 110.002 4.194 RESID 33 (G): CA 47.208 47.208 44.527 2.681 RESID 34 (D): N 124.358 124.358 118.508 5.850 RESID 34 (D): HA 4.587 4.587 4.491 0.096 RESID 34 (D): CA 52.616 52.616 55.943 -3.327 RESID 34 (D): CB 40.651 40.651 40.434 0.217 RESID 35 (D): N 123.575 123.575 120.842 2.733 RESID 35 (D): HA 4.777 4.777 4.885 -0.107 RESID 35 (D): CA 51.535 51.535 51.039 0.496 RESID 35 (D): CB 41.908 41.908 41.889 0.019 RESID 36 (P): HA 4.494 4.494 4.680 -0.186 RESID 36 (P): CA 63.320 63.320 63.283 0.037 RESID 36 (P): CB 32.945 32.945 32.519 0.426 RESID 37 (S): N 117.452 117.452 113.593 3.859 RESID 37 (S): HA 4.077 4.077 4.651 -0.574 RESID 37 (S): CA 60.109 60.109 58.366 1.743 RESID 37 (S): CB 63.043 63.043 64.829 -1.786 RESID 38 (I): N 123.464 123.464 123.613 -0.149 RESID 38 (I): HA 4.678 4.678 4.562 0.116 RESID 38 (I): CA 57.491 57.491 59.426 -1.935 RESID 38 (I): CB 34.905 34.905 36.295 -1.390 RESID 39 (F): N 124.567 124.567 128.341 -3.774 RESID 39 (F): HA 5.342 5.342 5.014 0.328 RESID 39 (F): CA 56.573 56.573 55.254 1.319 RESID 39 (F): CB 44.095 44.095 43.332 0.763 RESID 40 (I): N 119.768 119.768 123.449 -3.681 RESID 40 (I): HA 4.601 4.601 4.219 0.382 RESID 40 (I): CA 60.296 60.296 60.074 0.222 RESID 40 (I): CB 37.033 37.033 37.214 -0.181 RESID 41 (T): N 118.591 118.591 115.574 3.017 RESID 41 (T): HA 4.530 4.530 4.272 0.258 RESID 41 (T): CA 62.101 62.101 62.040 0.061 RESID 41 (T): CB 68.728 68.728 71.035 -2.307 RESID 42 (K): N 121.511 121.511 123.321 -1.810 RESID 42 (K): HA 4.273 4.273 4.599 -0.326 RESID 42 (K): CA 56.565 56.565 55.166 1.399 RESID 42 (K): CB 36.076 36.076 33.942 2.134 RESID 43 (I): N 126.187 126.187 125.908 0.279 RESID 43 (I): HA 4.290 4.290 4.373 -0.083 RESID 43 (I): CA 59.922 59.922 58.212 1.710 RESID 43 (I): CB 38.183 38.183 39.425 -1.242 RESID 44 (I): N 128.532 128.532 129.584 -1.052 RESID 44 (I): HA 4.154 4.154 4.342 -0.188 RESID 44 (I): CA 59.019 59.019 59.280 -0.261 RESID 44 (I): CB 38.216 38.216 37.947 0.270 RESID 45 (P): HA 4.181 4.181 4.386 -0.205 RESID 45 (P): CA 64.113 64.113 64.408 -0.295 RESID 45 (P): CB 31.385 31.385 31.897 -0.512 RESID 46 (G): N 111.733 111.733 106.878 4.855 RESID 46 (G): CA 45.363 45.363 44.379 0.984 RESID 47 (G): N 106.686 106.686 108.573 -1.887 RESID 47 (G): CA 44.651 44.651 43.681 0.970 RESID 48 (A): N 120.883 120.883 121.672 -0.789 RESID 48 (A): HA 4.028 4.028 4.330 -0.302 RESID 48 (A): CA 55.583 55.583 54.481 1.102 RESID 48 (A): CB 17.954 17.954 19.179 -1.225 RESID 49 (A): N 119.457 119.457 120.195 -0.738 RESID 49 (A): HA 4.178 4.178 4.159 0.019 RESID 49 (A): CA 54.808 54.808 54.293 0.515 RESID 49 (A): CB 18.874 18.874 18.133 0.741 RESID 50 (A): N 127.017 127.017 119.751 7.266 RESID 50 (A): HA 3.913 3.913 4.413 -0.500 RESID 50 (A): CA 54.904 54.904 53.645 1.258 RESID 50 (A): CB 18.788 18.788 18.790 -0.002 RESID 51 (Q): N 117.131 117.131 117.945 -0.814 RESID 51 (Q): HA 3.901 3.901 4.314 -0.413 RESID 51 (Q): CA 58.538 58.538 58.002 0.536 RESID 51 (Q): CB 28.698 28.698 29.432 -0.734 RESID 52 (D): N 118.091 118.091 118.296 -0.205 RESID 52 (D): HA 4.361 4.361 4.689 -0.328 RESID 52 (D): CA 56.900 56.900 55.447 1.453 RESID 52 (D): CB 43.711 43.711 41.839 1.873 RESID 53 (G): N 102.763 102.763 107.534 -4.771 RESID 53 (G): CA 46.365 46.365 45.236 1.129 RESID 54 (R): N 119.861 119.861 118.004 1.857 RESID 54 (R): HA 4.173 4.173 3.985 0.188 RESID 54 (R): CA 58.375 58.375 55.979 2.396 RESID 54 (R): CB 33.306 33.306 28.073 5.233 RESID 55 (L): N 120.459 120.459 121.219 -0.760 RESID 55 (L): HA 3.768 3.768 4.630 -0.862 RESID 55 (L): CA 55.238 55.238 54.003 1.235 RESID 55 (L): CB 43.340 43.340 44.064 -0.724 RESID 56 (R): N 122.213 122.213 125.056 -2.843 RESID 56 (R): HA 4.440 4.440 4.529 -0.089 RESID 56 (R): CA 53.209 53.209 55.052 -1.843 RESID 56 (R): CB 32.830 32.830 31.983 0.847 RESID 57 (V): N 120.461 120.461 122.094 -1.633 RESID 57 (V): HA 3.152 3.152 3.749 -0.597 RESID 57 (V): CA 65.524 65.524 64.818 0.706 RESID 57 (V): CB 31.161 31.161 31.931 -0.770 RESID 58 (N): N 120.800 120.800 112.534 8.266 RESID 58 (N): HA 4.290 4.290 4.700 -0.410 RESID 58 (N): CA 56.348 56.348 52.984 3.364 RESID 58 (N): CB 36.993 36.993 37.480 -0.487 RESID 59 (D): N 122.628 122.628 120.094 2.534 RESID 59 (D): HA 4.553 4.553 4.660 -0.107 RESID 59 (D): CA 56.411 56.411 55.913 0.498 RESID 59 (D): CB 40.700 40.700 41.941 -1.242 RESID 60 (S): N 115.152 115.152 112.398 2.754 RESID 60 (S): HA 5.391 5.391 4.131 1.260 RESID 60 (S): CA 55.105 55.105 59.296 -4.191 RESID 60 (S): CB 65.259 65.259 63.324 1.935 RESID 61 (I): N 123.216 123.216 122.709 0.507 RESID 61 (I): HA 3.908 3.908 4.198 -0.290 RESID 61 (I): CA 61.464 61.464 61.803 -0.339 RESID 61 (I): CB 39.078 39.078 37.822 1.256 RESID 62 (L): N 126.711 126.711 123.256 3.455 RESID 62 (L): HA 4.200 4.200 4.665 -0.465 RESID 62 (L): CA 56.647 56.647 55.812 0.834 RESID 62 (L): CB 43.130 43.130 43.488 -0.358 RESID 63 (F): N 111.486 111.486 117.172 -5.686 RESID 63 (F): HA 5.443 5.443 5.199 0.244 RESID 63 (F): CA 56.125 56.125 56.777 -0.652 RESID 63 (F): CB 44.235 44.235 42.779 1.456 RESID 64 (V): N 120.758 120.758 117.628 3.130 RESID 64 (V): HA 4.309 4.309 4.985 -0.676 RESID 64 (V): CA 60.564 60.564 59.621 0.943 RESID 64 (V): CB 33.036 33.036 33.326 -0.290 RESID 65 (N): N 126.150 126.150 124.255 1.895 RESID 65 (N): HA 4.225 4.225 4.254 -0.029 RESID 65 (N): CA 56.045 56.045 57.062 -1.017 RESID 65 (N): CB 36.248 36.248 37.761 -1.514 RESID 67 (V): N 124.346 124.346 118.666 5.680 RESID 67 (V): HA 3.817 3.817 4.754 -0.937 RESID 67 (V): CA 63.442 63.442 60.021 3.421 RESID 67 (V): CB 32.045 32.045 33.926 -1.881 RESID 68 (D): N 127.980 127.980 122.069 5.911 RESID 68 (D): HA 3.971 3.971 4.246 -0.275 RESID 68 (D): CA 53.085 53.085 53.126 -0.041 RESID 68 (D): CB 41.169 41.169 40.141 1.028 RESID 69 (V): N 120.432 120.432 118.498 1.934 RESID 69 (V): HA 4.637 4.637 4.061 0.576 RESID 69 (V): CA 58.985 58.985 61.230 -2.245 RESID 69 (V): CB 29.893 29.893 31.408 -1.515 RESID 70 (R): N 122.630 122.630 120.072 2.558 RESID 70 (R): HA 4.132 4.132 4.202 -0.070 RESID 70 (R): CA 59.768 59.768 58.075 1.693 RESID 70 (R): CB 30.571 30.571 30.841 -0.270 RESID 71 (E): N 120.164 120.164 117.516 2.648 RESID 71 (E): HA 4.293 4.293 4.660 -0.367 RESID 71 (E): CA 54.654 54.654 55.438 -0.784 RESID 71 (E): CB 30.330 30.330 30.470 -0.140 RESID 72 (V): N 118.241 118.241 118.848 -0.607 RESID 72 (V): HA 4.804 4.804 4.631 0.173 RESID 72 (V): CA 58.348 58.348 60.313 -1.965 RESID 72 (V): CB 35.987 35.987 34.694 1.293 RESID 73 (T): N 109.907 109.907 110.589 -0.682 RESID 73 (T): HA 4.311 4.311 4.500 -0.189 RESID 73 (T): CA 61.446 61.446 61.351 0.095 RESID 73 (T): CB 70.324 70.324 70.549 -0.225 RESID 74 (H): N 122.235 122.235 122.766 -0.531 RESID 74 (H): HA 3.882 3.882 4.165 -0.283 RESID 74 (H): CA 61.669 61.669 61.075 0.594 RESID 74 (H): CB 28.523 28.523 30.107 -1.584 RESID 75 (S): N 111.076 111.076 113.644 -2.568 RESID 75 (S): HA 3.962 3.962 4.207 -0.245 RESID 75 (S): CA 61.889 61.889 61.454 0.435 RESID 75 (S): CB 62.708 62.708 62.821 -0.113 RESID 76 (A): N 125.241 125.241 121.713 3.528 RESID 76 (A): HA 4.064 4.064 4.206 -0.142 RESID 76 (A): CA 54.996 54.996 53.991 1.005 RESID 76 (A): CB 18.362 18.362 18.397 -0.035 RESID 77 (A): N 123.063 123.063 120.528 2.535 RESID 77 (A): HA 3.800 3.800 4.379 -0.579 RESID 77 (A): CA 55.484 55.484 53.944 1.540 RESID 77 (A): CB 17.982 17.982 19.110 -1.128 RESID 78 (V): N 117.348 117.348 118.259 -0.911 RESID 78 (V): HA 3.116 3.116 3.785 -0.669 RESID 78 (V): CA 67.295 67.295 65.470 1.825 RESID 78 (V): CB 31.696 31.696 31.409 0.287 RESID 79 (E): N 119.021 119.021 119.694 -0.673 RESID 79 (E): HA 3.872 3.872 4.010 -0.138 RESID 79 (E): CA 59.240 59.240 59.357 -0.117 RESID 79 (E): CB 29.089 29.089 29.235 -0.146 RESID 80 (A): N 120.115 120.115 121.150 -1.035 RESID 80 (A): HA 3.968 3.968 4.233 -0.265 RESID 80 (A): CA 54.713 54.713 54.415 0.298 RESID 80 (A): CB 17.056 17.056 18.483 -1.427 RESID 81 (L): N 116.561 116.561 115.625 0.936 RESID 81 (L): HA 3.801 3.801 4.313 -0.512 RESID 81 (L): CA 58.295 58.295 55.839 2.456 RESID 81 (L): CB 41.622 41.622 42.309 -0.687 RESID 82 (K): N 121.600 121.600 117.588 4.012 RESID 82 (K): HA 3.964 3.964 4.163 -0.199 RESID 82 (K): CA 59.850 59.850 58.607 1.243 RESID 82 (K): CB 32.862 32.862 32.973 -0.111 RESID 83 (E): N 115.395 115.395 118.247 -2.852 RESID 83 (E): HA 4.309 4.309 4.270 0.039 RESID 83 (E): CA 56.126 56.126 57.163 -1.037 RESID 83 (E): CB 28.854 28.854 29.805 -0.951 RESID 84 (A): N 119.693 119.693 121.629 -1.936 RESID 84 (A): HA 4.115 4.115 4.192 -0.077 RESID 84 (A): CA 53.396 53.396 53.599 -0.203 RESID 84 (A): CB 20.526 20.526 18.671 1.855 RESID 85 (G): N 104.439 104.439 105.328 -0.889 RESID 85 (G): CA 43.766 43.766 45.303 -1.537 RESID 86 (S): N 115.110 115.110 113.346 1.764 RESID 86 (S): HA 4.129 4.129 4.504 -0.375 RESID 86 (S): CA 61.282 61.282 58.448 2.834 RESID 86 (S): CB 63.430 63.430 64.231 -0.801 RESID 87 (I): N 120.535 120.535 122.890 -2.355 RESID 87 (I): HA 4.643 4.643 4.750 -0.107 RESID 87 (I): CA 59.954 59.954 58.998 0.956 RESID 87 (I): CB 38.233 38.233 40.383 -2.150 RESID 88 (V): N 127.851 127.851 123.088 4.763 RESID 88 (V): HA 4.258 4.258 4.634 -0.376 RESID 88 (V): CA 61.734 61.734 59.984 1.750 RESID 88 (V): CB 34.214 34.214 34.374 -0.160 RESID 89 (R): N 127.712 127.712 126.153 1.559 RESID 89 (R): HA 4.791 4.791 4.948 -0.157 RESID 89 (R): CA 54.776 54.776 54.602 0.174 RESID 89 (R): CB 30.802 30.802 31.745 -0.944 RESID 90 (L): N 127.483 127.483 121.184 6.299 RESID 90 (L): HA 5.131 5.131 5.083 0.048 RESID 90 (L): CA 52.914 52.914 52.883 0.031 RESID 90 (L): CB 44.107 44.107 44.027 0.080 RESID 91 (Y): N 125.830 125.830 125.274 0.556 RESID 91 (Y): HA 5.349 5.349 5.298 0.051 RESID 91 (Y): CA 56.951 56.951 55.809 1.142 RESID 91 (Y): CB 40.246 40.246 40.243 0.003 RESID 92 (V): N 121.091 121.091 122.945 -1.854 RESID 92 (V): HA 5.474 5.474 4.963 0.511 RESID 92 (V): CA 58.412 58.412 58.837 -0.425 RESID 92 (V): CB 35.357 35.357 35.080 0.277 RESID 93 (M): N 118.712 118.712 119.607 -0.895 RESID 93 (M): HA 5.103 5.103 4.688 0.415 RESID 93 (M): CA 53.151 53.151 54.402 -1.251 RESID 93 (M): CB 36.981 36.981 34.115 2.865 RESID 94 (R): N 122.359 122.359 123.284 -0.925 RESID 94 (R): HA 4.840 4.840 4.723 0.117 RESID 94 (R): CA 54.005 54.005 54.322 -0.317 RESID 94 (R): CB 34.135 34.135 34.157 -0.022 RESID 95 (R): N 120.747 120.747 122.373 -1.626 RESID 95 (R): HA 4.616 4.616 4.276 0.340 RESID 95 (R): CA 55.548 55.548 55.400 0.148 RESID 95 (R): CB 30.811 30.811 31.074 -0.263 RESID 96 (K): N 125.436 125.436 125.963 -0.527 RESID 96 (K): HA 4.364 4.364 4.253 0.111 RESID 96 (K): CA 54.511 54.511 55.712 -1.201 RESID 96 (K): CB 32.775 32.775 31.606 1.169 N HA C CA CB H RESID 3 (M): -0.598 -0.273 ----- -0.116 -0.196 ----- RESID 4 (E): 2.153 -0.213 ----- 1.168 -0.272 ----- RESID 5 (M): 2.182 0.337 ----- -1.829 0.849 ----- RESID 6 (E): 1.559 -0.291 ----- -0.832 1.555 ----- RESID 7 (Y): -2.627 0.363 ----- -1.246 1.178 ----- RESID 8 (E): -1.484 -0.398 ----- 1.488 0.632 ----- RESID 9 (E): 0.702 0.180 ----- -0.772 1.120 ----- RESID 10 (I): 2.709 -0.542 ----- 0.726 1.487 ----- RESID 11 (T): 4.480 0.518 ----- 0.447 -0.441 ----- RESID 12 (L): -0.046 -0.168 ----- -0.984 0.241 ----- RESID 13 (E): 1.547 0.183 ----- -1.179 -0.244 ----- RESID 14 (R): -0.427 -0.647 ----- 1.975 1.440 ----- RESID 15 (G): -4.336 ----- ----- -2.648 ----- ----- RESID 16 (N): -0.930 -0.148 ----- 0.625 -0.235 ----- RESID 17 (S): -2.843 0.077 ----- -1.899 -0.846 ----- RESID 18 (G): -1.772 ----- ----- 0.129 ----- ----- RESID 19 (L): ----- -0.115 ----- 1.072 0.145 ----- RESID 20 (G): -8.559 ----- ----- 1.852 ----- ----- RESID 21 (F): -0.566 0.265 ----- 0.359 0.035 ----- RESID 22 (S): -0.816 1.084 ----- -0.712 -0.609 ----- RESID 23 (I): -4.639 1.154 ----- -1.066 3.418 ----- RESID 24 (A): -5.281 0.052 ----- -1.173 2.982 ----- RESID 25 (G): -2.264 ----- ----- -0.343 ----- ----- RESID 26 (G): 3.209 ----- ----- -1.820 ----- ----- RESID 27 (T): 0.740 -0.635 ----- 0.542 -2.356 ----- RESID 28 (D): -2.552 -0.144 ----- -2.378 -2.036 ----- RESID 29 (N): -0.184 -0.247 ----- 1.123 1.967 ----- RESID 30 (P): ----- -0.193 ----- 1.567 -0.967 ----- RESID 31 (H): 1.767 0.163 ----- -1.728 0.260 ----- RESID 32 (I): -3.280 -0.150 ----- -1.897 1.721 ----- RESID 33 (G): 4.194 ----- ----- 2.681 ----- ----- RESID 34 (D): 5.850 0.096 ----- -3.327 0.217 ----- RESID 35 (D): 2.733 -0.107 ----- 0.496 0.019 ----- RESID 36 (P): ----- -0.186 ----- 0.037 0.426 ----- RESID 37 (S): 3.859 -0.574 ----- 1.743 -1.786 ----- RESID 38 (I): -0.149 0.116 ----- -1.935 -1.390 ----- RESID 39 (F): -3.774 0.328 ----- 1.319 0.763 ----- RESID 40 (I): -3.681 0.382 ----- 0.222 -0.181 ----- RESID 41 (T): 3.017 0.258 ----- 0.061 -2.307 ----- RESID 42 (K): -1.810 -0.326 ----- 1.399 2.134 ----- RESID 43 (I): 0.279 -0.083 ----- 1.710 -1.242 ----- RESID 44 (I): -1.052 -0.188 ----- -0.261 0.270 ----- RESID 45 (P): ----- -0.205 ----- -0.295 -0.512 ----- RESID 46 (G): 4.855 ----- ----- 0.984 ----- ----- RESID 47 (G): -1.887 ----- ----- 0.970 ----- ----- RESID 48 (A): -0.789 -0.302 ----- 1.102 -1.225 ----- RESID 49 (A): -0.738 0.019 ----- 0.515 0.741 ----- RESID 50 (A): 7.266 -0.500 ----- 1.258 -0.002 ----- RESID 51 (Q): -0.814 -0.413 ----- 0.536 -0.734 ----- RESID 52 (D): -0.205 -0.328 ----- 1.453 1.873 ----- RESID 53 (G): -4.771 ----- ----- 1.129 ----- ----- RESID 54 (R): 1.857 0.188 ----- 2.396 5.233 ----- RESID 55 (L): -0.760 -0.862 ----- 1.235 -0.724 ----- RESID 56 (R): -2.843 -0.089 ----- -1.843 0.847 ----- RESID 57 (V): -1.633 -0.597 ----- 0.706 -0.770 ----- RESID 58 (N): 8.266 -0.410 ----- 3.364 -0.487 ----- RESID 59 (D): 2.534 -0.107 ----- 0.498 -1.242 ----- RESID 60 (S): 2.754 1.260 ----- -4.191 1.935 ----- RESID 61 (I): 0.507 -0.290 ----- -0.339 1.256 ----- RESID 62 (L): 3.455 -0.465 ----- 0.834 -0.358 ----- RESID 63 (F): -5.686 0.244 ----- -0.652 1.456 ----- RESID 64 (V): 3.130 -0.676 ----- 0.943 -0.290 ----- RESID 65 (N): 1.895 -0.029 ----- -1.017 -1.514 ----- RESID 67 (V): 5.680 -0.937 ----- 3.421 -1.881 ----- RESID 68 (D): 5.911 -0.275 ----- -0.041 1.028 ----- RESID 69 (V): 1.934 0.576 ----- -2.245 -1.515 ----- RESID 70 (R): 2.558 -0.070 ----- 1.693 -0.270 ----- RESID 71 (E): 2.648 -0.367 ----- -0.784 -0.140 ----- RESID 72 (V): -0.607 0.173 ----- -1.965 1.293 ----- RESID 73 (T): -0.682 -0.189 ----- 0.095 -0.225 ----- RESID 74 (H): -0.531 -0.283 ----- 0.594 -1.584 ----- RESID 75 (S): -2.568 -0.245 ----- 0.435 -0.113 ----- RESID 76 (A): 3.528 -0.142 ----- 1.005 -0.035 ----- RESID 77 (A): 2.535 -0.579 ----- 1.540 -1.128 ----- RESID 78 (V): -0.911 -0.669 ----- 1.825 0.287 ----- RESID 79 (E): -0.673 -0.138 ----- -0.117 -0.146 ----- RESID 80 (A): -1.035 -0.265 ----- 0.298 -1.427 ----- RESID 81 (L): 0.936 -0.512 ----- 2.456 -0.687 ----- RESID 82 (K): 4.012 -0.199 ----- 1.243 -0.111 ----- RESID 83 (E): -2.852 0.039 ----- -1.037 -0.951 ----- RESID 84 (A): -1.936 -0.077 ----- -0.203 1.855 ----- RESID 85 (G): -0.889 ----- ----- -1.537 ----- ----- RESID 86 (S): 1.764 -0.375 ----- 2.834 -0.801 ----- RESID 87 (I): -2.355 -0.107 ----- 0.956 -2.150 ----- RESID 88 (V): 4.763 -0.376 ----- 1.750 -0.160 ----- RESID 89 (R): 1.559 -0.157 ----- 0.174 -0.944 ----- RESID 90 (L): 6.299 0.048 ----- 0.031 0.080 ----- RESID 91 (Y): 0.556 0.051 ----- 1.142 0.003 ----- RESID 92 (V): -1.854 0.511 ----- -0.425 0.277 ----- RESID 93 (M): -0.895 0.415 ----- -1.251 2.865 ----- RESID 94 (R): -0.925 0.117 ----- -0.317 -0.022 ----- RESID 95 (R): -1.626 0.340 ----- 0.148 -0.263 ----- RESID 96 (K): -0.527 0.111 ----- -1.201 1.169 ----- DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 90 Average Difference: -0.256 +/- 3.103 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 94 Average Difference: 0.083 +/- 0.414 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: 1.456 ppm Count: 94 Average Difference: -0.165 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 1.341 ppm Count: 84 Average Difference: -0.079 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 126.143 -2.533 RESID 2 (A): HA 4.289 4.289 4.800 -0.511 RESID 2 (A): CA 52.690 52.690 51.590 1.099 RESID 2 (A): CB 19.373 19.373 20.165 -0.792 RESID 3 (M): N 119.242 119.242 118.391 0.851 RESID 3 (M): HA 4.422 4.422 4.270 0.152 RESID 3 (M): CA 55.333 55.333 55.546 -0.213 RESID 3 (M): CB 32.744 32.744 32.918 -0.174 RESID 4 (E): N 122.309 122.309 121.070 1.239 RESID 4 (E): HA 4.300 4.300 4.672 -0.372 RESID 4 (E): CA 56.406 56.406 55.644 0.762 RESID 4 (E): CB 30.722 30.722 31.629 -0.907 RESID 5 (M): N 120.131 120.131 118.790 1.341 RESID 5 (M): HA 4.911 4.911 4.545 0.366 RESID 5 (M): CA 53.780 53.780 55.475 -1.695 RESID 5 (M): CB 34.203 34.203 33.404 0.799 RESID 6 (E): N 121.438 121.438 120.219 1.219 RESID 6 (E): HA 4.505 4.505 4.759 -0.254 RESID 6 (E): CA 54.355 54.355 55.217 -0.862 RESID 6 (E): CB 33.034 33.034 31.216 1.817 RESID 7 (Y): N 121.043 121.043 123.695 -2.652 RESID 7 (Y): HA 5.376 5.376 5.074 0.302 RESID 7 (Y): CA 56.096 56.096 57.122 -1.026 RESID 7 (Y): CB 41.311 41.311 40.394 0.917 RESID 8 (E): N 121.986 121.986 123.015 -1.029 RESID 8 (E): HA 4.386 4.386 4.793 -0.407 RESID 8 (E): CA 56.085 56.085 54.596 1.489 RESID 8 (E): CB 33.910 33.910 33.475 0.435 RESID 9 (E): N 125.727 125.727 124.416 1.311 RESID 9 (E): HA 5.138 5.138 4.843 0.295 RESID 9 (E): CA 54.805 54.805 55.493 -0.688 RESID 9 (E): CB 31.112 31.112 30.249 0.863 RESID 10 (I): N 130.210 130.210 127.654 2.556 RESID 10 (I): HA 3.943 3.943 4.479 -0.536 RESID 10 (I): CA 61.192 61.192 60.446 0.746 RESID 10 (I): CB 42.613 42.613 41.059 1.554 RESID 11 (T): N 124.067 124.067 119.003 5.064 RESID 11 (T): HA 5.212 5.212 4.803 0.409 RESID 11 (T): CA 61.750 61.750 61.366 0.384 RESID 11 (T): CB 69.466 69.466 69.616 -0.150 RESID 12 (L): N 125.136 125.136 126.203 -1.067 RESID 12 (L): HA 4.706 4.706 4.784 -0.078 RESID 12 (L): CA 52.502 52.502 53.861 -1.359 RESID 12 (L): CB 46.328 46.328 45.416 0.912 RESID 13 (E): N 121.986 121.986 120.764 1.222 RESID 13 (E): HA 4.907 4.907 4.968 -0.061 RESID 13 (E): CA 54.265 54.265 55.443 -1.178 RESID 13 (E): CB 30.279 30.279 31.285 -1.006 RESID 14 (R): N 125.922 125.922 126.634 -0.712 RESID 14 (R): HA 3.543 3.543 4.154 -0.611 RESID 14 (R): CA 58.078 58.078 55.681 2.397 RESID 14 (R): CB 31.572 31.572 29.428 2.144 RESID 15 (G): N 113.035 113.035 115.201 -2.166 RESID 15 (G): CA 44.108 44.108 45.248 -1.140 RESID 16 (N): N 120.641 120.641 119.642 0.999 RESID 16 (N): HA 4.402 4.402 4.560 -0.158 RESID 16 (N): CA 55.880 55.880 54.649 1.231 RESID 16 (N): CB 38.063 38.063 38.787 -0.724 RESID 17 (S): N 111.943 111.943 113.970 -2.027 RESID 17 (S): HA 4.598 4.598 4.592 0.006 RESID 17 (S): CA 56.829 56.829 57.908 -1.079 RESID 17 (S): CB 63.185 63.185 64.183 -0.998 RESID 18 (G): N 108.890 108.890 110.155 -1.265 RESID 18 (G): CA 44.643 44.643 44.807 -0.164 RESID 19 (L): HA 4.188 4.188 4.127 0.061 RESID 19 (L): CA 56.420 56.420 55.224 1.196 RESID 19 (L): CB 42.169 42.169 41.477 0.691 RESID 20 (G): N 106.101 106.101 110.547 -4.446 RESID 20 (G): CA 46.362 46.362 45.011 1.351 RESID 21 (F): N 117.144 117.144 116.350 0.794 RESID 21 (F): HA 5.146 5.146 4.988 0.158 RESID 21 (F): CA 56.321 56.321 55.775 0.546 RESID 21 (F): CB 40.716 40.716 40.775 -0.059 RESID 22 (S): N 113.822 113.822 115.220 -1.398 RESID 22 (S): HA 5.765 5.765 4.706 1.059 RESID 22 (S): CA 56.474 56.474 57.934 -1.460 RESID 22 (S): CB 65.095 65.095 66.114 -1.019 RESID 23 (I): N 114.674 114.674 120.346 -5.672 RESID 23 (I): HA 5.746 5.746 4.581 1.165 RESID 23 (I): CA 58.284 58.284 58.821 -0.537 RESID 23 (I): CB 42.679 42.679 38.448 4.231 RESID 24 (A): N 123.084 123.084 128.374 -5.290 RESID 24 (A): HA 5.041 5.041 4.596 0.445 RESID 24 (A): CA 49.567 49.567 50.877 -1.310 RESID 24 (A): CB 23.764 23.764 19.991 3.773 RESID 25 (G): N 106.991 106.991 108.996 -2.005 RESID 25 (G): CA 44.904 44.904 45.441 -0.537 RESID 26 (G): N 108.474 108.474 106.137 2.337 RESID 26 (G): CA 43.533 43.533 45.379 -1.846 RESID 27 (T): N 113.603 113.603 112.405 1.198 RESID 27 (T): HA 3.844 3.844 4.441 -0.597 RESID 27 (T): CA 64.151 64.151 63.854 0.297 RESID 27 (T): CB 67.979 67.979 70.407 -2.428 RESID 28 (D): N 116.979 116.979 119.744 -2.765 RESID 28 (D): HA 4.521 4.521 4.662 -0.141 RESID 28 (D): CA 51.997 51.997 54.605 -2.608 RESID 28 (D): CB 39.198 39.198 41.255 -2.057 RESID 29 (N): N 119.889 119.889 120.634 -0.745 RESID 29 (N): HA 4.877 4.877 5.087 -0.210 RESID 29 (N): CA 52.786 52.786 51.060 1.726 RESID 29 (N): CB 41.288 41.288 39.709 1.579 RESID 30 (P): HA 4.588 4.588 4.730 -0.142 RESID 30 (P): CA 64.383 64.383 62.703 1.681 RESID 30 (P): CB 31.725 31.725 32.594 -0.869 RESID 31 (H): N 122.889 122.889 119.906 2.983 RESID 31 (H): HA 4.706 4.706 4.697 0.009 RESID 31 (H): CA 56.079 56.079 56.690 -0.611 RESID 31 (H): CB 30.648 30.648 31.598 -0.950 RESID 32 (I): N 115.082 115.082 122.011 -6.929 RESID 32 (I): HA 3.996 3.996 4.216 -0.220 RESID 32 (I): CA 59.065 59.065 61.522 -2.457 RESID 32 (I): CB 40.233 40.233 38.956 1.277 RESID 33 (G): N 114.196 114.196 116.085 -1.889 RESID 33 (G): CA 47.208 47.208 45.272 1.936 RESID 34 (D): N 124.358 124.358 117.660 6.698 RESID 34 (D): HA 4.587 4.587 4.511 0.076 RESID 34 (D): CA 52.616 52.616 55.648 -3.031 RESID 34 (D): CB 40.651 40.651 39.867 0.784 RESID 35 (D): N 123.575 123.575 120.456 3.119 RESID 35 (D): HA 4.777 4.777 4.908 -0.131 RESID 35 (D): CA 51.535 51.535 51.701 -0.166 RESID 35 (D): CB 41.908 41.908 41.788 0.120 RESID 36 (P): HA 4.494 4.494 4.698 -0.204 RESID 36 (P): CA 63.320 63.320 63.091 0.229 RESID 36 (P): CB 32.945 32.945 32.560 0.385 RESID 37 (S): N 117.452 117.452 114.220 3.232 RESID 37 (S): HA 4.077 4.077 4.526 -0.449 RESID 37 (S): CA 60.109 60.109 58.698 1.411 RESID 37 (S): CB 63.043 63.043 64.276 -1.233 RESID 38 (I): N 123.464 123.464 123.077 0.387 RESID 38 (I): HA 4.678 4.678 4.506 0.172 RESID 38 (I): CA 57.491 57.491 58.799 -1.308 RESID 38 (I): CB 34.905 34.905 36.435 -1.530 RESID 39 (F): N 124.567 124.567 121.436 3.131 RESID 39 (F): HA 5.342 5.342 5.011 0.331 RESID 39 (F): CA 56.573 56.573 55.200 1.373 RESID 39 (F): CB 44.095 44.095 41.416 2.679 RESID 40 (I): N 119.768 119.768 119.528 0.240 RESID 40 (I): HA 4.601 4.601 4.346 0.255 RESID 40 (I): CA 60.296 60.296 60.564 -0.268 RESID 40 (I): CB 37.033 37.033 37.389 -0.356 RESID 41 (T): N 118.591 118.591 116.192 2.399 RESID 41 (T): HA 4.530 4.530 4.504 0.026 RESID 41 (T): CA 62.101 62.101 62.205 -0.104 RESID 41 (T): CB 68.728 68.728 71.081 -2.353 RESID 42 (K): N 121.511 121.511 123.635 -2.124 RESID 42 (K): HA 4.273 4.273 4.724 -0.451 RESID 42 (K): CA 56.565 56.565 55.385 1.180 RESID 42 (K): CB 36.076 36.076 34.402 1.674 RESID 43 (I): N 126.187 126.187 124.799 1.388 RESID 43 (I): HA 4.290 4.290 4.440 -0.150 RESID 43 (I): CA 59.922 59.922 58.030 1.892 RESID 43 (I): CB 38.183 38.183 39.457 -1.274 RESID 44 (I): N 128.532 128.532 129.374 -0.842 RESID 44 (I): HA 4.154 4.154 4.370 -0.216 RESID 44 (I): CA 59.019 59.019 59.236 -0.217 RESID 44 (I): CB 38.216 38.216 38.031 0.185 RESID 45 (P): HA 4.181 4.181 4.398 -0.217 RESID 45 (P): CA 64.113 64.113 64.407 -0.294 RESID 45 (P): CB 31.385 31.385 31.920 -0.535 RESID 46 (G): N 111.733 111.733 107.132 4.601 RESID 46 (G): CA 45.363 45.363 44.843 0.520 RESID 47 (G): N 106.686 106.686 108.648 -1.962 RESID 47 (G): CA 44.651 44.651 43.750 0.901 RESID 48 (A): N 120.883 120.883 122.198 -1.315 RESID 48 (A): HA 4.028 4.028 4.280 -0.252 RESID 48 (A): CA 55.583 55.583 54.364 1.219 RESID 48 (A): CB 17.954 17.954 18.850 -0.896 RESID 49 (A): N 119.457 119.457 120.366 -0.909 RESID 49 (A): HA 4.178 4.178 4.115 0.063 RESID 49 (A): CA 54.808 54.808 54.057 0.751 RESID 49 (A): CB 18.874 18.874 17.958 0.916 RESID 50 (A): N 127.017 127.017 119.375 7.642 RESID 50 (A): HA 3.913 3.913 4.382 -0.469 RESID 50 (A): CA 54.904 54.904 53.544 1.361 RESID 50 (A): CB 18.788 18.788 18.719 0.069 RESID 51 (Q): N 117.131 117.131 117.980 -0.849 RESID 51 (Q): HA 3.901 3.901 4.325 -0.424 RESID 51 (Q): CA 58.538 58.538 57.984 0.554 RESID 51 (Q): CB 28.698 28.698 29.444 -0.746 RESID 52 (D): N 118.091 118.091 118.352 -0.261 RESID 52 (D): HA 4.361 4.361 4.691 -0.330 RESID 52 (D): CA 56.900 56.900 55.447 1.453 RESID 52 (D): CB 43.711 43.711 41.841 1.870 RESID 53 (G): N 102.763 102.763 107.499 -4.736 RESID 53 (G): CA 46.365 46.365 45.223 1.142 RESID 54 (R): N 119.861 119.861 118.021 1.840 RESID 54 (R): HA 4.173 4.173 3.982 0.191 RESID 54 (R): CA 58.375 58.375 56.001 2.374 RESID 54 (R): CB 33.306 33.306 27.993 5.313 RESID 55 (L): N 120.459 120.459 121.139 -0.680 RESID 55 (L): HA 3.768 3.768 4.642 -0.874 RESID 55 (L): CA 55.238 55.238 54.041 1.198 RESID 55 (L): CB 43.340 43.340 43.922 -0.582 RESID 56 (R): N 122.213 122.213 125.240 -3.027 RESID 56 (R): HA 4.440 4.440 4.653 -0.213 RESID 56 (R): CA 53.209 53.209 54.804 -1.595 RESID 56 (R): CB 32.830 32.830 32.049 0.781 RESID 57 (V): N 120.461 120.461 119.850 0.611 RESID 57 (V): HA 3.152 3.152 3.730 -0.578 RESID 57 (V): CA 65.524 65.524 65.801 -0.277 RESID 57 (V): CB 31.161 31.161 31.624 -0.463 RESID 58 (N): N 120.800 120.800 116.116 4.684 RESID 58 (N): HA 4.290 4.290 4.644 -0.354 RESID 58 (N): CA 56.348 56.348 53.647 2.701 RESID 58 (N): CB 36.993 36.993 38.453 -1.460 RESID 59 (D): N 122.628 122.628 119.852 2.776 RESID 59 (D): HA 4.553 4.553 4.660 -0.107 RESID 59 (D): CA 56.411 56.411 55.889 0.522 RESID 59 (D): CB 40.700 40.700 41.962 -1.262 RESID 60 (S): N 115.152 115.152 112.110 3.042 RESID 60 (S): HA 5.391 5.391 4.196 1.195 RESID 60 (S): CA 55.105 55.105 59.452 -4.347 RESID 60 (S): CB 65.259 65.259 63.338 1.921 RESID 61 (I): N 123.216 123.216 121.910 1.306 RESID 61 (I): HA 3.908 3.908 4.171 -0.263 RESID 61 (I): CA 61.464 61.464 61.642 -0.178 RESID 61 (I): CB 39.078 39.078 38.236 0.842 RESID 62 (L): N 126.711 126.711 123.167 3.544 RESID 62 (L): HA 4.200 4.200 4.671 -0.471 RESID 62 (L): CA 56.647 56.647 55.889 0.758 RESID 62 (L): CB 43.130 43.130 43.462 -0.332 RESID 63 (F): N 111.486 111.486 117.707 -6.221 RESID 63 (F): HA 5.443 5.443 5.318 0.125 RESID 63 (F): CA 56.125 56.125 57.007 -0.882 RESID 63 (F): CB 44.235 44.235 42.313 1.922 RESID 64 (V): N 120.758 120.758 122.496 -1.738 RESID 64 (V): HA 4.309 4.309 4.605 -0.296 RESID 64 (V): CA 60.564 60.564 60.906 -0.342 RESID 64 (V): CB 33.036 33.036 34.372 -1.336 RESID 65 (N): N 126.150 126.150 126.434 -0.284 RESID 65 (N): HA 4.225 4.225 4.326 -0.101 RESID 65 (N): CA 56.045 56.045 55.060 0.985 RESID 65 (N): CB 36.248 36.248 38.369 -2.121 RESID 67 (V): N 124.346 124.346 115.749 8.597 RESID 67 (V): HA 3.817 3.817 4.463 -0.646 RESID 67 (V): CA 63.442 63.442 60.749 2.693 RESID 67 (V): CB 32.045 32.045 33.827 -1.782 RESID 68 (D): N 127.980 127.980 124.101 3.879 RESID 68 (D): HA 3.971 3.971 4.462 -0.491 RESID 68 (D): CA 53.085 53.085 54.134 -1.049 RESID 68 (D): CB 41.169 41.169 40.234 0.934 RESID 69 (V): N 120.432 120.432 120.275 0.157 RESID 69 (V): HA 4.637 4.637 4.192 0.445 RESID 69 (V): CA 58.985 58.985 63.327 -4.342 RESID 69 (V): CB 29.893 29.893 32.509 -2.616 RESID 70 (R): N 122.630 122.630 119.207 3.423 RESID 70 (R): HA 4.132 4.132 3.906 0.226 RESID 70 (R): CA 59.768 59.768 58.480 1.288 RESID 70 (R): CB 30.571 30.571 29.703 0.868 RESID 71 (E): N 120.164 120.164 118.960 1.204 RESID 71 (E): HA 4.293 4.293 4.510 -0.217 RESID 71 (E): CA 54.654 54.654 55.744 -1.090 RESID 71 (E): CB 30.330 30.330 30.892 -0.562 RESID 72 (V): N 118.241 118.241 118.927 -0.686 RESID 72 (V): HA 4.804 4.804 4.550 0.254 RESID 72 (V): CA 58.348 58.348 59.693 -1.345 RESID 72 (V): CB 35.987 35.987 34.950 1.037 RESID 73 (T): N 109.907 109.907 109.429 0.478 RESID 73 (T): HA 4.311 4.311 4.646 -0.335 RESID 73 (T): CA 61.446 61.446 60.482 0.964 RESID 73 (T): CB 70.324 70.324 70.270 0.054 RESID 74 (H): N 122.235 122.235 118.936 3.299 RESID 74 (H): HA 3.882 3.882 4.091 -0.209 RESID 74 (H): CA 61.669 61.669 59.434 2.235 RESID 74 (H): CB 28.523 28.523 28.892 -0.369 RESID 75 (S): N 111.076 111.076 114.463 -3.387 RESID 75 (S): HA 3.962 3.962 3.993 -0.031 RESID 75 (S): CA 61.889 61.889 60.854 1.035 RESID 75 (S): CB 62.708 62.708 62.501 0.207 RESID 76 (A): N 125.241 125.241 123.280 1.961 RESID 76 (A): HA 4.064 4.064 4.203 -0.139 RESID 76 (A): CA 54.996 54.996 53.729 1.267 RESID 76 (A): CB 18.362 18.362 18.426 -0.064 RESID 77 (A): N 123.063 123.063 120.038 3.025 RESID 77 (A): HA 3.800 3.800 4.390 -0.590 RESID 77 (A): CA 55.484 55.484 53.835 1.649 RESID 77 (A): CB 17.982 17.982 19.302 -1.319 RESID 78 (V): N 117.348 117.348 118.521 -1.173 RESID 78 (V): HA 3.116 3.116 3.784 -0.668 RESID 78 (V): CA 67.295 67.295 66.166 1.129 RESID 78 (V): CB 31.696 31.696 31.951 -0.255 RESID 79 (E): N 119.021 119.021 119.827 -0.806 RESID 79 (E): HA 3.872 3.872 3.980 -0.108 RESID 79 (E): CA 59.240 59.240 59.394 -0.154 RESID 79 (E): CB 29.089 29.089 29.254 -0.165 RESID 80 (A): N 120.115 120.115 120.718 -0.603 RESID 80 (A): HA 3.968 3.968 4.246 -0.278 RESID 80 (A): CA 54.713 54.713 54.301 0.412 RESID 80 (A): CB 17.056 17.056 18.549 -1.493 RESID 81 (L): N 116.561 116.561 116.730 -0.169 RESID 81 (L): HA 3.801 3.801 4.365 -0.564 RESID 81 (L): CA 58.295 58.295 56.412 1.883 RESID 81 (L): CB 41.622 41.622 42.245 -0.623 RESID 82 (K): N 121.600 121.600 117.405 4.195 RESID 82 (K): HA 3.964 3.964 4.217 -0.253 RESID 82 (K): CA 59.850 59.850 58.028 1.822 RESID 82 (K): CB 32.862 32.862 32.654 0.207 RESID 83 (E): N 115.395 115.395 118.277 -2.882 RESID 83 (E): HA 4.309 4.309 4.269 0.040 RESID 83 (E): CA 56.126 56.126 57.305 -1.179 RESID 83 (E): CB 28.854 28.854 29.782 -0.928 RESID 84 (A): N 119.693 119.693 121.473 -1.780 RESID 84 (A): HA 4.115 4.115 4.231 -0.116 RESID 84 (A): CA 53.396 53.396 53.458 -0.062 RESID 84 (A): CB 20.526 20.526 18.781 1.745 RESID 85 (G): N 104.439 104.439 105.083 -0.644 RESID 85 (G): CA 43.766 43.766 45.324 -1.558 RESID 86 (S): N 115.110 115.110 113.940 1.170 RESID 86 (S): HA 4.129 4.129 4.563 -0.434 RESID 86 (S): CA 61.282 61.282 58.624 2.658 RESID 86 (S): CB 63.430 63.430 64.033 -0.603 RESID 87 (I): N 120.535 120.535 123.064 -2.529 RESID 87 (I): HA 4.643 4.643 4.784 -0.141 RESID 87 (I): CA 59.954 59.954 59.374 0.580 RESID 87 (I): CB 38.233 38.233 38.670 -0.438 RESID 88 (V): N 127.851 127.851 127.493 0.358 RESID 88 (V): HA 4.258 4.258 4.424 -0.166 RESID 88 (V): CA 61.734 61.734 60.823 0.911 RESID 88 (V): CB 34.214 34.214 35.773 -1.559 RESID 89 (R): N 127.712 127.712 127.963 -0.251 RESID 89 (R): HA 4.791 4.791 4.994 -0.203 RESID 89 (R): CA 54.776 54.776 54.529 0.247 RESID 89 (R): CB 30.802 30.802 30.764 0.038 RESID 90 (L): N 127.483 127.483 122.363 5.120 RESID 90 (L): HA 5.131 5.131 4.973 0.158 RESID 90 (L): CA 52.914 52.914 53.038 -0.124 RESID 90 (L): CB 44.107 44.107 42.791 1.316 RESID 91 (Y): N 125.830 125.830 125.805 0.025 RESID 91 (Y): HA 5.349 5.349 5.257 0.092 RESID 91 (Y): CA 56.951 56.951 55.909 1.042 RESID 91 (Y): CB 40.246 40.246 40.305 -0.059 RESID 92 (V): N 121.091 121.091 122.223 -1.132 RESID 92 (V): HA 5.474 5.474 4.952 0.522 RESID 92 (V): CA 58.412 58.412 58.875 -0.463 RESID 92 (V): CB 35.357 35.357 35.169 0.188 RESID 93 (M): N 118.712 118.712 119.492 -0.780 RESID 93 (M): HA 5.103 5.103 4.673 0.430 RESID 93 (M): CA 53.151 53.151 54.391 -1.240 RESID 93 (M): CB 36.981 36.981 34.493 2.488 RESID 94 (R): N 122.359 122.359 123.925 -1.566 RESID 94 (R): HA 4.840 4.840 4.678 0.162 RESID 94 (R): CA 54.005 54.005 53.964 0.041 RESID 94 (R): CB 34.135 34.135 34.078 0.057 RESID 95 (R): N 120.747 120.747 123.672 -2.925 RESID 95 (R): HA 4.616 4.616 4.307 0.309 RESID 95 (R): CA 55.548 55.548 55.820 -0.272 RESID 95 (R): CB 30.811 30.811 31.081 -0.270 RESID 96 (K): N 125.436 125.436 124.355 1.081 RESID 96 (K): HA 4.364 4.364 4.438 -0.074 RESID 96 (K): CA 54.511 54.511 54.955 -0.444 RESID 96 (K): CB 32.775 32.775 31.568 1.207 N HA C CA CB H RESID 3 (M): 0.851 0.152 ----- -0.213 -0.174 ----- RESID 4 (E): 1.239 -0.372 ----- 0.762 -0.907 ----- RESID 5 (M): 1.341 0.366 ----- -1.695 0.799 ----- RESID 6 (E): 1.219 -0.254 ----- -0.862 1.817 ----- RESID 7 (Y): -2.652 0.302 ----- -1.026 0.917 ----- RESID 8 (E): -1.029 -0.407 ----- 1.489 0.435 ----- RESID 9 (E): 1.311 0.295 ----- -0.688 0.863 ----- RESID 10 (I): 2.556 -0.536 ----- 0.746 1.554 ----- RESID 11 (T): 5.064 0.409 ----- 0.384 -0.150 ----- RESID 12 (L): -1.067 -0.078 ----- -1.359 0.912 ----- RESID 13 (E): 1.222 -0.061 ----- -1.178 -1.006 ----- RESID 14 (R): -0.712 -0.611 ----- 2.397 2.144 ----- RESID 15 (G): -2.166 ----- ----- -1.140 ----- ----- RESID 16 (N): 0.999 -0.158 ----- 1.231 -0.724 ----- RESID 17 (S): -2.027 0.006 ----- -1.079 -0.998 ----- RESID 18 (G): -1.265 ----- ----- -0.164 ----- ----- RESID 19 (L): ----- 0.061 ----- 1.196 0.691 ----- RESID 20 (G): -4.446 ----- ----- 1.351 ----- ----- RESID 21 (F): 0.794 0.158 ----- 0.546 -0.059 ----- RESID 22 (S): -1.398 1.059 ----- -1.460 -1.019 ----- RESID 23 (I): -5.672 1.165 ----- -0.537 4.231 ----- RESID 24 (A): -5.290 0.445 ----- -1.310 3.773 ----- RESID 25 (G): -2.005 ----- ----- -0.537 ----- ----- RESID 26 (G): 2.337 ----- ----- -1.846 ----- ----- RESID 27 (T): 1.198 -0.597 ----- 0.297 -2.428 ----- RESID 28 (D): -2.765 -0.141 ----- -2.608 -2.057 ----- RESID 29 (N): -0.745 -0.210 ----- 1.726 1.579 ----- RESID 30 (P): ----- -0.142 ----- 1.681 -0.869 ----- RESID 31 (H): 2.983 0.009 ----- -0.611 -0.950 ----- RESID 32 (I): -6.929 -0.220 ----- -2.457 1.277 ----- RESID 33 (G): -1.889 ----- ----- 1.936 ----- ----- RESID 34 (D): 6.698 0.076 ----- -3.031 0.784 ----- RESID 35 (D): 3.119 -0.131 ----- -0.166 0.120 ----- RESID 36 (P): ----- -0.204 ----- 0.229 0.385 ----- RESID 37 (S): 3.232 -0.449 ----- 1.411 -1.233 ----- RESID 38 (I): 0.387 0.172 ----- -1.308 -1.530 ----- RESID 39 (F): 3.131 0.331 ----- 1.373 2.679 ----- RESID 40 (I): 0.240 0.255 ----- -0.268 -0.356 ----- RESID 41 (T): 2.399 0.026 ----- -0.104 -2.353 ----- RESID 42 (K): -2.124 -0.451 ----- 1.180 1.674 ----- RESID 43 (I): 1.388 -0.150 ----- 1.892 -1.274 ----- RESID 44 (I): -0.842 -0.216 ----- -0.217 0.185 ----- RESID 45 (P): ----- -0.217 ----- -0.294 -0.535 ----- RESID 46 (G): 4.601 ----- ----- 0.520 ----- ----- RESID 47 (G): -1.962 ----- ----- 0.901 ----- ----- RESID 48 (A): -1.315 -0.252 ----- 1.219 -0.896 ----- RESID 49 (A): -0.909 0.063 ----- 0.751 0.916 ----- RESID 50 (A): 7.642 -0.469 ----- 1.361 0.069 ----- RESID 51 (Q): -0.849 -0.424 ----- 0.554 -0.746 ----- RESID 52 (D): -0.261 -0.330 ----- 1.453 1.870 ----- RESID 53 (G): -4.736 ----- ----- 1.142 ----- ----- RESID 54 (R): 1.840 0.191 ----- 2.374 5.313 ----- RESID 55 (L): -0.680 -0.874 ----- 1.198 -0.582 ----- RESID 56 (R): -3.027 -0.213 ----- -1.595 0.781 ----- RESID 57 (V): 0.611 -0.578 ----- -0.277 -0.463 ----- RESID 58 (N): 4.684 -0.354 ----- 2.701 -1.460 ----- RESID 59 (D): 2.776 -0.107 ----- 0.522 -1.262 ----- RESID 60 (S): 3.042 1.195 ----- -4.347 1.921 ----- RESID 61 (I): 1.306 -0.263 ----- -0.178 0.842 ----- RESID 62 (L): 3.544 -0.471 ----- 0.758 -0.332 ----- RESID 63 (F): -6.221 0.125 ----- -0.882 1.922 ----- RESID 64 (V): -1.738 -0.296 ----- -0.342 -1.336 ----- RESID 65 (N): -0.284 -0.101 ----- 0.985 -2.121 ----- RESID 67 (V): 8.597 -0.646 ----- 2.693 -1.782 ----- RESID 68 (D): 3.879 -0.491 ----- -1.049 0.934 ----- RESID 69 (V): 0.157 0.445 ----- -4.342 -2.616 ----- RESID 70 (R): 3.423 0.226 ----- 1.288 0.868 ----- RESID 71 (E): 1.204 -0.217 ----- -1.090 -0.562 ----- RESID 72 (V): -0.686 0.254 ----- -1.345 1.037 ----- RESID 73 (T): 0.478 -0.335 ----- 0.964 0.054 ----- RESID 74 (H): 3.299 -0.209 ----- 2.235 -0.369 ----- RESID 75 (S): -3.387 -0.031 ----- 1.035 0.207 ----- RESID 76 (A): 1.961 -0.139 ----- 1.267 -0.064 ----- RESID 77 (A): 3.025 -0.590 ----- 1.649 -1.319 ----- RESID 78 (V): -1.173 -0.668 ----- 1.129 -0.255 ----- RESID 79 (E): -0.806 -0.108 ----- -0.154 -0.165 ----- RESID 80 (A): -0.603 -0.278 ----- 0.412 -1.493 ----- RESID 81 (L): -0.169 -0.564 ----- 1.883 -0.623 ----- RESID 82 (K): 4.195 -0.253 ----- 1.822 0.207 ----- RESID 83 (E): -2.882 0.040 ----- -1.179 -0.928 ----- RESID 84 (A): -1.780 -0.116 ----- -0.062 1.745 ----- RESID 85 (G): -0.644 ----- ----- -1.558 ----- ----- RESID 86 (S): 1.170 -0.434 ----- 2.658 -0.603 ----- RESID 87 (I): -2.529 -0.141 ----- 0.580 -0.438 ----- RESID 88 (V): 0.358 -0.166 ----- 0.911 -1.559 ----- RESID 89 (R): -0.251 -0.203 ----- 0.247 0.038 ----- RESID 90 (L): 5.120 0.158 ----- -0.124 1.316 ----- RESID 91 (Y): 0.025 0.092 ----- 1.042 -0.059 ----- RESID 92 (V): -1.132 0.522 ----- -0.463 0.188 ----- RESID 93 (M): -0.780 0.430 ----- -1.240 2.488 ----- RESID 94 (R): -1.566 0.162 ----- 0.041 0.057 ----- RESID 95 (R): -2.925 0.309 ----- -0.272 -0.270 ----- RESID 96 (K): 1.081 -0.074 ----- -0.444 1.207 ----- DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 90 Average Difference: -0.232 +/- 2.902 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 94 Average Difference: 0.071 +/- 0.395 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: 1.426 ppm Count: 94 Average Difference: -0.150 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 84 Average Difference: -0.108 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 124.216 -0.606 RESID 2 (A): HA 4.289 4.289 4.729 -0.440 RESID 2 (A): CA 52.690 52.690 51.841 0.849 RESID 2 (A): CB 19.373 19.373 19.909 -0.536 RESID 3 (M): N 119.242 119.242 122.935 -3.693 RESID 3 (M): HA 4.422 4.422 4.652 -0.230 RESID 3 (M): CA 55.333 55.333 55.014 0.319 RESID 3 (M): CB 32.744 32.744 33.602 -0.859 RESID 4 (E): N 122.309 122.309 121.586 0.723 RESID 4 (E): HA 4.300 4.300 4.633 -0.333 RESID 4 (E): CA 56.406 56.406 55.697 0.709 RESID 4 (E): CB 30.722 30.722 31.848 -1.126 RESID 5 (M): N 120.131 120.131 117.586 2.545 RESID 5 (M): HA 4.911 4.911 4.658 0.253 RESID 5 (M): CA 53.780 53.780 55.016 -1.236 RESID 5 (M): CB 34.203 34.203 33.597 0.606 RESID 6 (E): N 121.438 121.438 120.196 1.242 RESID 6 (E): HA 4.505 4.505 4.675 -0.170 RESID 6 (E): CA 54.355 54.355 55.229 -0.874 RESID 6 (E): CB 33.034 33.034 30.197 2.837 RESID 7 (Y): N 121.043 121.043 124.993 -3.950 RESID 7 (Y): HA 5.376 5.376 4.921 0.455 RESID 7 (Y): CA 56.096 56.096 57.449 -1.353 RESID 7 (Y): CB 41.311 41.311 39.985 1.326 RESID 8 (E): N 121.986 121.986 123.780 -1.794 RESID 8 (E): HA 4.386 4.386 4.813 -0.427 RESID 8 (E): CA 56.085 56.085 54.779 1.306 RESID 8 (E): CB 33.910 33.910 33.254 0.656 RESID 9 (E): N 125.727 125.727 125.356 0.371 RESID 9 (E): HA 5.138 5.138 4.890 0.248 RESID 9 (E): CA 54.805 54.805 55.551 -0.746 RESID 9 (E): CB 31.112 31.112 30.177 0.935 RESID 10 (I): N 130.210 130.210 127.560 2.650 RESID 10 (I): HA 3.943 3.943 4.503 -0.560 RESID 10 (I): CA 61.192 61.192 60.552 0.640 RESID 10 (I): CB 42.613 42.613 40.706 1.907 RESID 11 (T): N 124.067 124.067 121.595 2.472 RESID 11 (T): HA 5.212 5.212 4.664 0.548 RESID 11 (T): CA 61.750 61.750 61.473 0.277 RESID 11 (T): CB 69.466 69.466 69.993 -0.527 RESID 12 (L): N 125.136 125.136 128.314 -3.178 RESID 12 (L): HA 4.706 4.706 4.787 -0.081 RESID 12 (L): CA 52.502 52.502 53.617 -1.115 RESID 12 (L): CB 46.328 46.328 45.844 0.484 RESID 13 (E): N 121.986 121.986 121.432 0.554 RESID 13 (E): HA 4.907 4.907 4.745 0.162 RESID 13 (E): CA 54.265 54.265 54.945 -0.680 RESID 13 (E): CB 30.279 30.279 30.311 -0.032 RESID 14 (R): N 125.922 125.922 127.259 -1.337 RESID 14 (R): HA 3.543 3.543 4.260 -0.717 RESID 14 (R): CA 58.078 58.078 56.653 1.425 RESID 14 (R): CB 31.572 31.572 30.143 1.429 RESID 15 (G): N 113.035 113.035 112.099 0.936 RESID 15 (G): CA 44.108 44.108 44.366 -0.258 RESID 16 (N): N 120.641 120.641 117.295 3.346 RESID 16 (N): HA 4.402 4.402 4.648 -0.246 RESID 16 (N): CA 55.880 55.880 53.915 1.965 RESID 16 (N): CB 38.063 38.063 38.712 -0.649 RESID 17 (S): N 111.943 111.943 113.608 -1.665 RESID 17 (S): HA 4.598 4.598 4.566 0.032 RESID 17 (S): CA 56.829 56.829 58.998 -2.169 RESID 17 (S): CB 63.185 63.185 64.731 -1.546 RESID 18 (G): N 108.890 108.890 110.959 -2.069 RESID 18 (G): CA 44.643 44.643 44.687 -0.044 RESID 19 (L): HA 4.188 4.188 3.920 0.268 RESID 19 (L): CA 56.420 56.420 55.856 0.564 RESID 19 (L): CB 42.169 42.169 40.998 1.171 RESID 20 (G): N 106.101 106.101 104.901 1.200 RESID 20 (G): CA 46.362 46.362 44.843 1.519 RESID 21 (F): N 117.144 117.144 115.739 1.405 RESID 21 (F): HA 5.146 5.146 5.088 0.058 RESID 21 (F): CA 56.321 56.321 56.149 0.172 RESID 21 (F): CB 40.716 40.716 40.959 -0.243 RESID 22 (S): N 113.822 113.822 115.298 -1.476 RESID 22 (S): HA 5.765 5.765 4.788 0.977 RESID 22 (S): CA 56.474 56.474 57.122 -0.648 RESID 22 (S): CB 65.095 65.095 66.186 -1.091 RESID 23 (I): N 114.674 114.674 119.752 -5.078 RESID 23 (I): HA 5.746 5.746 4.690 1.056 RESID 23 (I): CA 58.284 58.284 59.385 -1.101 RESID 23 (I): CB 42.679 42.679 39.449 3.230 RESID 24 (A): N 123.084 123.084 128.773 -5.689 RESID 24 (A): HA 5.041 5.041 4.783 0.258 RESID 24 (A): CA 49.567 49.567 50.864 -1.297 RESID 24 (A): CB 23.764 23.764 20.806 2.958 RESID 25 (G): N 106.991 106.991 108.082 -1.091 RESID 25 (G): CA 44.904 44.904 44.813 0.091 RESID 26 (G): N 108.474 108.474 105.152 3.322 RESID 26 (G): CA 43.533 43.533 45.464 -1.931 RESID 27 (T): N 113.603 113.603 113.360 0.243 RESID 27 (T): HA 3.844 3.844 4.309 -0.465 RESID 27 (T): CA 64.151 64.151 63.816 0.335 RESID 27 (T): CB 67.979 67.979 69.932 -1.953 RESID 28 (D): N 116.979 116.979 119.582 -2.603 RESID 28 (D): HA 4.521 4.521 4.747 -0.226 RESID 28 (D): CA 51.997 51.997 54.477 -2.480 RESID 28 (D): CB 39.198 39.198 41.409 -2.211 RESID 29 (N): N 119.889 119.889 120.179 -0.290 RESID 29 (N): HA 4.877 4.877 5.151 -0.274 RESID 29 (N): CA 52.786 52.786 51.534 1.252 RESID 29 (N): CB 41.288 41.288 39.435 1.853 RESID 30 (P): HA 4.588 4.588 4.503 0.085 RESID 30 (P): CA 64.383 64.383 63.309 1.074 RESID 30 (P): CB 31.725 31.725 32.930 -1.205 RESID 31 (H): N 122.889 122.889 118.082 4.807 RESID 31 (H): HA 4.706 4.706 4.675 0.031 RESID 31 (H): CA 56.079 56.079 57.209 -1.130 RESID 31 (H): CB 30.648 30.648 31.108 -0.460 RESID 32 (I): N 115.082 115.082 119.826 -4.744 RESID 32 (I): HA 3.996 3.996 4.575 -0.579 RESID 32 (I): CA 59.065 59.065 62.147 -3.082 RESID 32 (I): CB 40.233 40.233 39.515 0.718 RESID 33 (G): N 114.196 114.196 109.076 5.120 RESID 33 (G): CA 47.208 47.208 45.263 1.945 RESID 34 (D): N 124.358 124.358 120.691 3.667 RESID 34 (D): HA 4.587 4.587 4.815 -0.228 RESID 34 (D): CA 52.616 52.616 53.881 -1.265 RESID 34 (D): CB 40.651 40.651 42.080 -1.429 RESID 35 (D): N 123.575 123.575 121.537 2.038 RESID 35 (D): HA 4.777 4.777 4.972 -0.195 RESID 35 (D): CA 51.535 51.535 50.846 0.689 RESID 35 (D): CB 41.908 41.908 42.458 -0.550 RESID 36 (P): HA 4.494 4.494 4.744 -0.250 RESID 36 (P): CA 63.320 63.320 63.153 0.167 RESID 36 (P): CB 32.945 32.945 32.619 0.326 RESID 37 (S): N 117.452 117.452 114.211 3.241 RESID 37 (S): HA 4.077 4.077 4.464 -0.387 RESID 37 (S): CA 60.109 60.109 57.887 2.222 RESID 37 (S): CB 63.043 63.043 64.665 -1.623 RESID 38 (I): N 123.464 123.464 123.212 0.252 RESID 38 (I): HA 4.678 4.678 4.499 0.179 RESID 38 (I): CA 57.491 57.491 60.285 -2.794 RESID 38 (I): CB 34.905 34.905 37.572 -2.667 RESID 39 (F): N 124.567 124.567 123.585 0.982 RESID 39 (F): HA 5.342 5.342 4.847 0.495 RESID 39 (F): CA 56.573 56.573 55.543 1.030 RESID 39 (F): CB 44.095 44.095 42.816 1.279 RESID 40 (I): N 119.768 119.768 119.497 0.271 RESID 40 (I): HA 4.601 4.601 4.450 0.151 RESID 40 (I): CA 60.296 60.296 60.466 -0.170 RESID 40 (I): CB 37.033 37.033 37.267 -0.234 RESID 41 (T): N 118.591 118.591 117.129 1.462 RESID 41 (T): HA 4.530 4.530 4.520 0.010 RESID 41 (T): CA 62.101 62.101 61.890 0.211 RESID 41 (T): CB 68.728 68.728 71.040 -2.312 RESID 42 (K): N 121.511 121.511 123.417 -1.906 RESID 42 (K): HA 4.273 4.273 4.686 -0.413 RESID 42 (K): CA 56.565 56.565 55.544 1.020 RESID 42 (K): CB 36.076 36.076 34.816 1.260 RESID 43 (I): N 126.187 126.187 124.242 1.945 RESID 43 (I): HA 4.290 4.290 4.441 -0.151 RESID 43 (I): CA 59.922 59.922 58.242 1.680 RESID 43 (I): CB 38.183 38.183 39.606 -1.423 RESID 44 (I): N 128.532 128.532 129.221 -0.689 RESID 44 (I): HA 4.154 4.154 4.442 -0.288 RESID 44 (I): CA 59.019 59.019 58.800 0.219 RESID 44 (I): CB 38.216 38.216 38.001 0.215 RESID 45 (P): HA 4.181 4.181 4.381 -0.200 RESID 45 (P): CA 64.113 64.113 64.517 -0.404 RESID 45 (P): CB 31.385 31.385 31.869 -0.484 RESID 46 (G): N 111.733 111.733 106.539 5.194 RESID 46 (G): CA 45.363 45.363 44.391 0.972 RESID 47 (G): N 106.686 106.686 108.272 -1.586 RESID 47 (G): CA 44.651 44.651 43.702 0.949 RESID 48 (A): N 120.883 120.883 122.012 -1.129 RESID 48 (A): HA 4.028 4.028 4.259 -0.231 RESID 48 (A): CA 55.583 55.583 54.273 1.310 RESID 48 (A): CB 17.954 17.954 19.448 -1.494 RESID 49 (A): N 119.457 119.457 120.007 -0.550 RESID 49 (A): HA 4.178 4.178 4.167 0.011 RESID 49 (A): CA 54.808 54.808 54.688 0.120 RESID 49 (A): CB 18.874 18.874 18.336 0.538 RESID 50 (A): N 127.017 127.017 119.386 7.631 RESID 50 (A): HA 3.913 3.913 4.381 -0.468 RESID 50 (A): CA 54.904 54.904 53.731 1.173 RESID 50 (A): CB 18.788 18.788 18.776 0.013 RESID 51 (Q): N 117.131 117.131 117.755 -0.624 RESID 51 (Q): HA 3.901 3.901 4.276 -0.375 RESID 51 (Q): CA 58.538 58.538 57.727 0.811 RESID 51 (Q): CB 28.698 28.698 29.325 -0.627 RESID 52 (D): N 118.091 118.091 118.044 0.047 RESID 52 (D): HA 4.361 4.361 4.739 -0.378 RESID 52 (D): CA 56.900 56.900 54.971 1.929 RESID 52 (D): CB 43.711 43.711 41.336 2.375 RESID 53 (G): N 102.763 102.763 107.819 -5.056 RESID 53 (G): CA 46.365 46.365 45.073 1.292 RESID 54 (R): N 119.861 119.861 116.124 3.737 RESID 54 (R): HA 4.173 4.173 3.984 0.189 RESID 54 (R): CA 58.375 58.375 56.010 2.365 RESID 54 (R): CB 33.306 33.306 28.061 5.245 RESID 55 (L): N 120.459 120.459 121.615 -1.156 RESID 55 (L): HA 3.768 3.768 4.400 -0.632 RESID 55 (L): CA 55.238 55.238 54.517 0.721 RESID 55 (L): CB 43.340 43.340 42.995 0.345 RESID 56 (R): N 122.213 122.213 125.674 -3.461 RESID 56 (R): HA 4.440 4.440 4.559 -0.119 RESID 56 (R): CA 53.209 53.209 54.936 -1.727 RESID 56 (R): CB 32.830 32.830 32.037 0.793 RESID 57 (V): N 120.461 120.461 121.901 -1.440 RESID 57 (V): HA 3.152 3.152 3.745 -0.593 RESID 57 (V): CA 65.524 65.524 65.249 0.275 RESID 57 (V): CB 31.161 31.161 32.244 -1.083 RESID 58 (N): N 120.800 120.800 113.806 6.994 RESID 58 (N): HA 4.290 4.290 4.605 -0.315 RESID 58 (N): CA 56.348 56.348 53.362 2.986 RESID 58 (N): CB 36.993 36.993 38.047 -1.054 RESID 59 (D): N 122.628 122.628 119.070 3.558 RESID 59 (D): HA 4.553 4.553 4.648 -0.095 RESID 59 (D): CA 56.411 56.411 55.858 0.554 RESID 59 (D): CB 40.700 40.700 42.032 -1.333 RESID 60 (S): N 115.152 115.152 112.240 2.912 RESID 60 (S): HA 5.391 5.391 4.219 1.172 RESID 60 (S): CA 55.105 55.105 58.680 -3.575 RESID 60 (S): CB 65.259 65.259 63.912 1.347 RESID 61 (I): N 123.216 123.216 121.736 1.480 RESID 61 (I): HA 3.908 3.908 4.158 -0.250 RESID 61 (I): CA 61.464 61.464 61.773 -0.309 RESID 61 (I): CB 39.078 39.078 38.371 0.707 RESID 62 (L): N 126.711 126.711 122.941 3.770 RESID 62 (L): HA 4.200 4.200 4.693 -0.493 RESID 62 (L): CA 56.647 56.647 55.701 0.946 RESID 62 (L): CB 43.130 43.130 43.468 -0.338 RESID 63 (F): N 111.486 111.486 117.372 -5.886 RESID 63 (F): HA 5.443 5.443 5.253 0.190 RESID 63 (F): CA 56.125 56.125 56.694 -0.569 RESID 63 (F): CB 44.235 44.235 42.646 1.589 RESID 64 (V): N 120.758 120.758 117.625 3.133 RESID 64 (V): HA 4.309 4.309 4.888 -0.579 RESID 64 (V): CA 60.564 60.564 59.993 0.571 RESID 64 (V): CB 33.036 33.036 33.638 -0.602 RESID 65 (N): N 126.150 126.150 125.075 1.075 RESID 65 (N): HA 4.225 4.225 4.347 -0.122 RESID 65 (N): CA 56.045 56.045 56.907 -0.863 RESID 65 (N): CB 36.248 36.248 37.676 -1.428 RESID 67 (V): N 124.346 124.346 118.805 5.541 RESID 67 (V): HA 3.817 3.817 4.576 -0.759 RESID 67 (V): CA 63.442 63.442 61.145 2.297 RESID 67 (V): CB 32.045 32.045 33.487 -1.442 RESID 68 (D): N 127.980 127.980 125.925 2.055 RESID 68 (D): HA 3.971 3.971 4.498 -0.527 RESID 68 (D): CA 53.085 53.085 54.677 -1.592 RESID 68 (D): CB 41.169 41.169 40.531 0.638 RESID 69 (V): N 120.432 120.432 123.658 -3.226 RESID 69 (V): HA 4.637 4.637 4.045 0.592 RESID 69 (V): CA 58.985 58.985 61.547 -2.562 RESID 69 (V): CB 29.893 29.893 31.691 -1.798 RESID 70 (R): N 122.630 122.630 118.817 3.813 RESID 70 (R): HA 4.132 4.132 4.037 0.095 RESID 70 (R): CA 59.768 59.768 57.905 1.863 RESID 70 (R): CB 30.571 30.571 30.365 0.206 RESID 71 (E): N 120.164 120.164 118.229 1.935 RESID 71 (E): HA 4.293 4.293 4.463 -0.170 RESID 71 (E): CA 54.654 54.654 56.135 -1.481 RESID 71 (E): CB 30.330 30.330 30.522 -0.192 RESID 72 (V): N 118.241 118.241 118.422 -0.181 RESID 72 (V): HA 4.804 4.804 4.582 0.222 RESID 72 (V): CA 58.348 58.348 59.784 -1.436 RESID 72 (V): CB 35.987 35.987 34.910 1.077 RESID 73 (T): N 109.907 109.907 109.522 0.385 RESID 73 (T): HA 4.311 4.311 4.658 -0.347 RESID 73 (T): CA 61.446 61.446 60.463 0.983 RESID 73 (T): CB 70.324 70.324 70.788 -0.464 RESID 74 (H): N 122.235 122.235 119.586 2.649 RESID 74 (H): HA 3.882 3.882 4.147 -0.265 RESID 74 (H): CA 61.669 61.669 59.566 2.103 RESID 74 (H): CB 28.523 28.523 28.779 -0.256 RESID 75 (S): N 111.076 111.076 116.019 -4.943 RESID 75 (S): HA 3.962 3.962 4.058 -0.096 RESID 75 (S): CA 61.889 61.889 60.681 1.208 RESID 75 (S): CB 62.708 62.708 62.531 0.177 RESID 76 (A): N 125.241 125.241 122.987 2.254 RESID 76 (A): HA 4.064 4.064 4.222 -0.158 RESID 76 (A): CA 54.996 54.996 53.745 1.251 RESID 76 (A): CB 18.362 18.362 18.393 -0.031 RESID 77 (A): N 123.063 123.063 120.078 2.985 RESID 77 (A): HA 3.800 3.800 4.396 -0.596 RESID 77 (A): CA 55.484 55.484 53.691 1.793 RESID 77 (A): CB 17.982 17.982 19.277 -1.295 RESID 78 (V): N 117.348 117.348 118.377 -1.029 RESID 78 (V): HA 3.116 3.116 3.711 -0.595 RESID 78 (V): CA 67.295 67.295 66.058 1.237 RESID 78 (V): CB 31.696 31.696 31.965 -0.269 RESID 79 (E): N 119.021 119.021 119.692 -0.671 RESID 79 (E): HA 3.872 3.872 3.989 -0.117 RESID 79 (E): CA 59.240 59.240 59.492 -0.252 RESID 79 (E): CB 29.089 29.089 29.292 -0.203 RESID 80 (A): N 120.115 120.115 120.190 -0.075 RESID 80 (A): HA 3.968 3.968 4.364 -0.396 RESID 80 (A): CA 54.713 54.713 54.459 0.254 RESID 80 (A): CB 17.056 17.056 18.636 -1.580 RESID 81 (L): N 116.561 116.561 116.721 -0.160 RESID 81 (L): HA 3.801 3.801 4.178 -0.377 RESID 81 (L): CA 58.295 58.295 56.431 1.864 RESID 81 (L): CB 41.622 41.622 42.120 -0.498 RESID 82 (K): N 121.600 121.600 117.417 4.183 RESID 82 (K): HA 3.964 3.964 4.126 -0.162 RESID 82 (K): CA 59.850 59.850 58.525 1.325 RESID 82 (K): CB 32.862 32.862 32.794 0.068 RESID 83 (E): N 115.395 115.395 118.667 -3.272 RESID 83 (E): HA 4.309 4.309 4.142 0.167 RESID 83 (E): CA 56.126 56.126 58.544 -2.418 RESID 83 (E): CB 28.854 28.854 29.145 -0.291 RESID 84 (A): N 119.693 119.693 121.615 -1.922 RESID 84 (A): HA 4.115 4.115 4.215 -0.100 RESID 84 (A): CA 53.396 53.396 53.394 0.002 RESID 84 (A): CB 20.526 20.526 18.713 1.813 RESID 85 (G): N 104.439 104.439 105.342 -0.903 RESID 85 (G): CA 43.766 43.766 46.468 -2.702 RESID 86 (S): N 115.110 115.110 114.605 0.505 RESID 86 (S): HA 4.129 4.129 4.644 -0.515 RESID 86 (S): CA 61.282 61.282 59.299 1.983 RESID 86 (S): CB 63.430 63.430 64.718 -1.288 RESID 87 (I): N 120.535 120.535 124.096 -3.561 RESID 87 (I): HA 4.643 4.643 4.827 -0.184 RESID 87 (I): CA 59.954 59.954 59.434 0.520 RESID 87 (I): CB 38.233 38.233 38.822 -0.589 RESID 88 (V): N 127.851 127.851 124.436 3.415 RESID 88 (V): HA 4.258 4.258 4.626 -0.368 RESID 88 (V): CA 61.734 61.734 60.010 1.724 RESID 88 (V): CB 34.214 34.214 33.850 0.364 RESID 89 (R): N 127.712 127.712 127.239 0.473 RESID 89 (R): HA 4.791 4.791 4.955 -0.164 RESID 89 (R): CA 54.776 54.776 54.515 0.261 RESID 89 (R): CB 30.802 30.802 30.733 0.070 RESID 90 (L): N 127.483 127.483 122.173 5.310 RESID 90 (L): HA 5.131 5.131 5.099 0.032 RESID 90 (L): CA 52.914 52.914 52.857 0.057 RESID 90 (L): CB 44.107 44.107 43.400 0.707 RESID 91 (Y): N 125.830 125.830 124.705 1.125 RESID 91 (Y): HA 5.349 5.349 5.229 0.120 RESID 91 (Y): CA 56.951 56.951 56.103 0.848 RESID 91 (Y): CB 40.246 40.246 40.124 0.122 RESID 92 (V): N 121.091 121.091 120.971 0.120 RESID 92 (V): HA 5.474 5.474 5.030 0.444 RESID 92 (V): CA 58.412 58.412 58.809 -0.397 RESID 92 (V): CB 35.357 35.357 35.239 0.118 RESID 93 (M): N 118.712 118.712 119.668 -0.956 RESID 93 (M): HA 5.103 5.103 4.676 0.427 RESID 93 (M): CA 53.151 53.151 54.694 -1.543 RESID 93 (M): CB 36.981 36.981 34.675 2.306 RESID 94 (R): N 122.359 122.359 123.190 -0.831 RESID 94 (R): HA 4.840 4.840 4.688 0.152 RESID 94 (R): CA 54.005 54.005 53.989 0.016 RESID 94 (R): CB 34.135 34.135 34.096 0.039 RESID 95 (R): N 120.747 120.747 123.390 -2.643 RESID 95 (R): HA 4.616 4.616 4.230 0.386 RESID 95 (R): CA 55.548 55.548 56.187 -0.639 RESID 95 (R): CB 30.811 30.811 30.966 -0.155 RESID 96 (K): N 125.436 125.436 124.308 1.128 RESID 96 (K): HA 4.364 4.364 4.309 0.055 RESID 96 (K): CA 54.511 54.511 55.167 -0.656 RESID 96 (K): CB 32.775 32.775 31.743 1.032 N HA C CA CB H RESID 3 (M): -3.693 -0.230 ----- 0.319 -0.859 ----- RESID 4 (E): 0.723 -0.333 ----- 0.709 -1.126 ----- RESID 5 (M): 2.545 0.253 ----- -1.236 0.606 ----- RESID 6 (E): 1.242 -0.170 ----- -0.874 2.837 ----- RESID 7 (Y): -3.950 0.455 ----- -1.353 1.326 ----- RESID 8 (E): -1.794 -0.427 ----- 1.306 0.656 ----- RESID 9 (E): 0.371 0.248 ----- -0.746 0.935 ----- RESID 10 (I): 2.650 -0.560 ----- 0.640 1.907 ----- RESID 11 (T): 2.472 0.548 ----- 0.277 -0.527 ----- RESID 12 (L): -3.178 -0.081 ----- -1.115 0.484 ----- RESID 13 (E): 0.554 0.162 ----- -0.680 -0.032 ----- RESID 14 (R): -1.337 -0.717 ----- 1.425 1.429 ----- RESID 15 (G): 0.936 ----- ----- -0.258 ----- ----- RESID 16 (N): 3.346 -0.246 ----- 1.965 -0.649 ----- RESID 17 (S): -1.665 0.032 ----- -2.169 -1.546 ----- RESID 18 (G): -2.069 ----- ----- -0.044 ----- ----- RESID 19 (L): ----- 0.268 ----- 0.564 1.171 ----- RESID 20 (G): 1.200 ----- ----- 1.519 ----- ----- RESID 21 (F): 1.405 0.058 ----- 0.172 -0.243 ----- RESID 22 (S): -1.476 0.977 ----- -0.648 -1.091 ----- RESID 23 (I): -5.078 1.056 ----- -1.101 3.230 ----- RESID 24 (A): -5.689 0.258 ----- -1.297 2.958 ----- RESID 25 (G): -1.091 ----- ----- 0.091 ----- ----- RESID 26 (G): 3.322 ----- ----- -1.931 ----- ----- RESID 27 (T): 0.243 -0.465 ----- 0.335 -1.953 ----- RESID 28 (D): -2.603 -0.226 ----- -2.480 -2.211 ----- RESID 29 (N): -0.290 -0.274 ----- 1.252 1.853 ----- RESID 30 (P): ----- 0.085 ----- 1.074 -1.205 ----- RESID 31 (H): 4.807 0.031 ----- -1.130 -0.460 ----- RESID 32 (I): -4.744 -0.579 ----- -3.082 0.718 ----- RESID 33 (G): 5.120 ----- ----- 1.945 ----- ----- RESID 34 (D): 3.667 -0.228 ----- -1.265 -1.429 ----- RESID 35 (D): 2.038 -0.195 ----- 0.689 -0.550 ----- RESID 36 (P): ----- -0.250 ----- 0.167 0.326 ----- RESID 37 (S): 3.241 -0.387 ----- 2.222 -1.623 ----- RESID 38 (I): 0.252 0.179 ----- -2.794 -2.667 ----- RESID 39 (F): 0.982 0.495 ----- 1.030 1.279 ----- RESID 40 (I): 0.271 0.151 ----- -0.170 -0.234 ----- RESID 41 (T): 1.462 0.010 ----- 0.211 -2.312 ----- RESID 42 (K): -1.906 -0.413 ----- 1.020 1.260 ----- RESID 43 (I): 1.945 -0.151 ----- 1.680 -1.423 ----- RESID 44 (I): -0.689 -0.288 ----- 0.219 0.215 ----- RESID 45 (P): ----- -0.200 ----- -0.404 -0.484 ----- RESID 46 (G): 5.194 ----- ----- 0.972 ----- ----- RESID 47 (G): -1.586 ----- ----- 0.949 ----- ----- RESID 48 (A): -1.129 -0.231 ----- 1.310 -1.494 ----- RESID 49 (A): -0.550 0.011 ----- 0.120 0.538 ----- RESID 50 (A): 7.631 -0.468 ----- 1.173 0.013 ----- RESID 51 (Q): -0.624 -0.375 ----- 0.811 -0.627 ----- RESID 52 (D): 0.047 -0.378 ----- 1.929 2.375 ----- RESID 53 (G): -5.056 ----- ----- 1.292 ----- ----- RESID 54 (R): 3.737 0.189 ----- 2.365 5.245 ----- RESID 55 (L): -1.156 -0.632 ----- 0.721 0.345 ----- RESID 56 (R): -3.461 -0.119 ----- -1.727 0.793 ----- RESID 57 (V): -1.440 -0.593 ----- 0.275 -1.083 ----- RESID 58 (N): 6.994 -0.315 ----- 2.986 -1.054 ----- RESID 59 (D): 3.558 -0.095 ----- 0.554 -1.333 ----- RESID 60 (S): 2.912 1.172 ----- -3.575 1.347 ----- RESID 61 (I): 1.480 -0.250 ----- -0.309 0.707 ----- RESID 62 (L): 3.770 -0.493 ----- 0.946 -0.338 ----- RESID 63 (F): -5.886 0.190 ----- -0.569 1.589 ----- RESID 64 (V): 3.133 -0.579 ----- 0.571 -0.602 ----- RESID 65 (N): 1.075 -0.122 ----- -0.863 -1.428 ----- RESID 67 (V): 5.541 -0.759 ----- 2.297 -1.442 ----- RESID 68 (D): 2.055 -0.527 ----- -1.592 0.638 ----- RESID 69 (V): -3.226 0.592 ----- -2.562 -1.798 ----- RESID 70 (R): 3.813 0.095 ----- 1.863 0.206 ----- RESID 71 (E): 1.935 -0.170 ----- -1.481 -0.192 ----- RESID 72 (V): -0.181 0.222 ----- -1.436 1.077 ----- RESID 73 (T): 0.385 -0.347 ----- 0.983 -0.464 ----- RESID 74 (H): 2.649 -0.265 ----- 2.103 -0.256 ----- RESID 75 (S): -4.943 -0.096 ----- 1.208 0.177 ----- RESID 76 (A): 2.254 -0.158 ----- 1.251 -0.031 ----- RESID 77 (A): 2.985 -0.596 ----- 1.793 -1.295 ----- RESID 78 (V): -1.029 -0.595 ----- 1.237 -0.269 ----- RESID 79 (E): -0.671 -0.117 ----- -0.252 -0.203 ----- RESID 80 (A): -0.075 -0.396 ----- 0.254 -1.580 ----- RESID 81 (L): -0.160 -0.377 ----- 1.864 -0.498 ----- RESID 82 (K): 4.183 -0.162 ----- 1.325 0.068 ----- RESID 83 (E): -3.272 0.167 ----- -2.418 -0.291 ----- RESID 84 (A): -1.922 -0.100 ----- 0.002 1.813 ----- RESID 85 (G): -0.903 ----- ----- -2.702 ----- ----- RESID 86 (S): 0.505 -0.515 ----- 1.983 -1.288 ----- RESID 87 (I): -3.561 -0.184 ----- 0.520 -0.589 ----- RESID 88 (V): 3.415 -0.368 ----- 1.724 0.364 ----- RESID 89 (R): 0.473 -0.164 ----- 0.261 0.070 ----- RESID 90 (L): 5.310 0.032 ----- 0.057 0.707 ----- RESID 91 (Y): 1.125 0.120 ----- 0.848 0.122 ----- RESID 92 (V): 0.120 0.444 ----- -0.397 0.118 ----- RESID 93 (M): -0.956 0.427 ----- -1.543 2.306 ----- RESID 94 (R): -0.831 0.152 ----- 0.016 0.039 ----- RESID 95 (R): -2.643 0.386 ----- -0.639 -0.155 ----- RESID 96 (K): 1.128 0.055 ----- -0.656 1.032 ----- DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 90 Average Difference: -0.390 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 94 Average Difference: 0.084 +/- 0.389 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: 94 Average Difference: -0.136 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 84 Average Difference: -0.041 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 123.719 -0.109 RESID 2 (A): HA 4.289 4.289 4.184 0.105 RESID 2 (A): CA 52.690 52.690 52.357 0.333 RESID 2 (A): CB 19.373 19.373 19.080 0.293 RESID 3 (M): N 119.242 119.242 121.043 -1.801 RESID 3 (M): HA 4.422 4.422 4.712 -0.290 RESID 3 (M): CA 55.333 55.333 54.892 0.442 RESID 3 (M): CB 32.744 32.744 33.999 -1.255 RESID 4 (E): N 122.309 122.309 123.006 -0.697 RESID 4 (E): HA 4.300 4.300 4.656 -0.356 RESID 4 (E): CA 56.406 56.406 55.976 0.430 RESID 4 (E): CB 30.722 30.722 31.084 -0.362 RESID 5 (M): N 120.131 120.131 118.740 1.391 RESID 5 (M): HA 4.911 4.911 4.601 0.310 RESID 5 (M): CA 53.780 53.780 54.783 -1.004 RESID 5 (M): CB 34.203 34.203 34.047 0.156 RESID 6 (E): N 121.438 121.438 119.875 1.563 RESID 6 (E): HA 4.505 4.505 4.781 -0.276 RESID 6 (E): CA 54.355 54.355 55.285 -0.930 RESID 6 (E): CB 33.034 33.034 31.268 1.766 RESID 7 (Y): N 121.043 121.043 124.352 -3.309 RESID 7 (Y): HA 5.376 5.376 4.810 0.566 RESID 7 (Y): CA 56.096 56.096 57.716 -1.620 RESID 7 (Y): CB 41.311 41.311 39.848 1.463 RESID 8 (E): N 121.986 121.986 123.418 -1.432 RESID 8 (E): HA 4.386 4.386 4.799 -0.413 RESID 8 (E): CA 56.085 56.085 54.836 1.249 RESID 8 (E): CB 33.910 33.910 33.222 0.688 RESID 9 (E): N 125.727 125.727 125.302 0.425 RESID 9 (E): HA 5.138 5.138 5.045 0.093 RESID 9 (E): CA 54.805 54.805 55.528 -0.723 RESID 9 (E): CB 31.112 31.112 30.201 0.911 RESID 10 (I): N 130.210 130.210 127.764 2.446 RESID 10 (I): HA 3.943 3.943 4.487 -0.544 RESID 10 (I): CA 61.192 61.192 60.467 0.725 RESID 10 (I): CB 42.613 42.613 40.647 1.966 RESID 11 (T): N 124.067 124.067 120.257 3.810 RESID 11 (T): HA 5.212 5.212 4.824 0.388 RESID 11 (T): CA 61.750 61.750 60.999 0.751 RESID 11 (T): CB 69.466 69.466 69.482 -0.016 RESID 12 (L): N 125.136 125.136 126.011 -0.875 RESID 12 (L): HA 4.706 4.706 4.805 -0.099 RESID 12 (L): CA 52.502 52.502 52.978 -0.476 RESID 12 (L): CB 46.328 46.328 45.497 0.831 RESID 13 (E): N 121.986 121.986 122.114 -0.128 RESID 13 (E): HA 4.907 4.907 4.616 0.291 RESID 13 (E): CA 54.265 54.265 54.620 -0.355 RESID 13 (E): CB 30.279 30.279 29.971 0.308 RESID 14 (R): N 125.922 125.922 125.510 0.412 RESID 14 (R): HA 3.543 3.543 4.213 -0.670 RESID 14 (R): CA 58.078 58.078 56.475 1.603 RESID 14 (R): CB 31.572 31.572 30.171 1.401 RESID 15 (G): N 113.035 113.035 113.936 -0.901 RESID 15 (G): CA 44.108 44.108 44.501 -0.393 RESID 16 (N): N 120.641 120.641 119.887 0.754 RESID 16 (N): HA 4.402 4.402 4.675 -0.273 RESID 16 (N): CA 55.880 55.880 54.681 1.200 RESID 16 (N): CB 38.063 38.063 38.904 -0.841 RESID 17 (S): N 111.943 111.943 114.018 -2.075 RESID 17 (S): HA 4.598 4.598 4.533 0.065 RESID 17 (S): CA 56.829 56.829 59.274 -2.445 RESID 17 (S): CB 63.185 63.185 64.383 -1.198 RESID 18 (G): N 108.890 108.890 110.073 -1.183 RESID 18 (G): CA 44.643 44.643 44.513 0.130 RESID 19 (L): HA 4.188 4.188 3.883 0.305 RESID 19 (L): CA 56.420 56.420 57.215 -0.795 RESID 19 (L): CB 42.169 42.169 40.850 1.319 RESID 20 (G): N 106.101 106.101 105.582 0.519 RESID 20 (G): CA 46.362 46.362 44.873 1.489 RESID 21 (F): N 117.144 117.144 116.149 0.995 RESID 21 (F): HA 5.146 5.146 5.051 0.095 RESID 21 (F): CA 56.321 56.321 55.600 0.721 RESID 21 (F): CB 40.716 40.716 40.487 0.229 RESID 22 (S): N 113.822 113.822 115.629 -1.807 RESID 22 (S): HA 5.765 5.765 4.605 1.160 RESID 22 (S): CA 56.474 56.474 57.231 -0.757 RESID 22 (S): CB 65.095 65.095 65.835 -0.740 RESID 23 (I): N 114.674 114.674 119.708 -5.034 RESID 23 (I): HA 5.746 5.746 4.653 1.093 RESID 23 (I): CA 58.284 58.284 59.523 -1.239 RESID 23 (I): CB 42.679 42.679 38.956 3.723 RESID 24 (A): N 123.084 123.084 128.316 -5.232 RESID 24 (A): HA 5.041 5.041 4.938 0.103 RESID 24 (A): CA 49.567 49.567 50.684 -1.117 RESID 24 (A): CB 23.764 23.764 20.877 2.888 RESID 25 (G): N 106.991 106.991 108.978 -1.987 RESID 25 (G): CA 44.904 44.904 45.488 -0.584 RESID 26 (G): N 108.474 108.474 104.872 3.602 RESID 26 (G): CA 43.533 43.533 45.633 -2.100 RESID 27 (T): N 113.603 113.603 112.268 1.335 RESID 27 (T): HA 3.844 3.844 4.401 -0.557 RESID 27 (T): CA 64.151 64.151 63.910 0.241 RESID 27 (T): CB 67.979 67.979 69.402 -1.423 RESID 28 (D): N 116.979 116.979 120.830 -3.851 RESID 28 (D): HA 4.521 4.521 4.704 -0.183 RESID 28 (D): CA 51.997 51.997 55.225 -3.228 RESID 28 (D): CB 39.198 39.198 41.103 -1.905 RESID 29 (N): N 119.889 119.889 120.015 -0.126 RESID 29 (N): HA 4.877 4.877 5.135 -0.258 RESID 29 (N): CA 52.786 52.786 51.560 1.226 RESID 29 (N): CB 41.288 41.288 39.265 2.023 RESID 30 (P): HA 4.588 4.588 4.601 -0.013 RESID 30 (P): CA 64.383 64.383 62.905 1.478 RESID 30 (P): CB 31.725 31.725 32.518 -0.793 RESID 31 (H): N 122.889 122.889 121.921 0.968 RESID 31 (H): HA 4.706 4.706 4.647 0.059 RESID 31 (H): CA 56.079 56.079 57.722 -1.643 RESID 31 (H): CB 30.648 30.648 30.696 -0.048 RESID 32 (I): N 115.082 115.082 119.131 -4.049 RESID 32 (I): HA 3.996 3.996 3.942 0.054 RESID 32 (I): CA 59.065 59.065 61.451 -2.386 RESID 32 (I): CB 40.233 40.233 38.491 1.742 RESID 33 (G): N 114.196 114.196 108.471 5.725 RESID 33 (G): CA 47.208 47.208 45.186 2.022 RESID 34 (D): N 124.358 124.358 119.931 4.427 RESID 34 (D): HA 4.587 4.587 4.670 -0.083 RESID 34 (D): CA 52.616 52.616 53.815 -1.199 RESID 34 (D): CB 40.651 40.651 41.809 -1.158 RESID 35 (D): N 123.575 123.575 122.401 1.174 RESID 35 (D): HA 4.777 4.777 4.843 -0.066 RESID 35 (D): CA 51.535 51.535 52.482 -0.947 RESID 35 (D): CB 41.908 41.908 41.659 0.249 RESID 36 (P): HA 4.494 4.494 4.689 -0.195 RESID 36 (P): CA 63.320 63.320 63.102 0.218 RESID 36 (P): CB 32.945 32.945 32.197 0.748 RESID 37 (S): N 117.452 117.452 115.543 1.909 RESID 37 (S): HA 4.077 4.077 4.347 -0.270 RESID 37 (S): CA 60.109 60.109 57.631 2.478 RESID 37 (S): CB 63.043 63.043 63.466 -0.423 RESID 38 (I): N 123.464 123.464 122.658 0.806 RESID 38 (I): HA 4.678 4.678 4.558 0.120 RESID 38 (I): CA 57.491 57.491 59.117 -1.626 RESID 38 (I): CB 34.905 34.905 37.205 -2.300 RESID 39 (F): N 124.567 124.567 123.858 0.709 RESID 39 (F): HA 5.342 5.342 4.848 0.494 RESID 39 (F): CA 56.573 56.573 55.742 0.831 RESID 39 (F): CB 44.095 44.095 43.246 0.849 RESID 40 (I): N 119.768 119.768 119.306 0.462 RESID 40 (I): HA 4.601 4.601 4.368 0.233 RESID 40 (I): CA 60.296 60.296 60.567 -0.271 RESID 40 (I): CB 37.033 37.033 37.092 -0.059 RESID 41 (T): N 118.591 118.591 115.006 3.585 RESID 41 (T): HA 4.530 4.530 4.494 0.036 RESID 41 (T): CA 62.101 62.101 61.952 0.149 RESID 41 (T): CB 68.728 68.728 70.863 -2.135 RESID 42 (K): N 121.511 121.511 123.301 -1.790 RESID 42 (K): HA 4.273 4.273 4.636 -0.363 RESID 42 (K): CA 56.565 56.565 55.278 1.288 RESID 42 (K): CB 36.076 36.076 34.136 1.940 RESID 43 (I): N 126.187 126.187 126.015 0.172 RESID 43 (I): HA 4.290 4.290 4.391 -0.101 RESID 43 (I): CA 59.922 59.922 58.254 1.668 RESID 43 (I): CB 38.183 38.183 39.410 -1.227 RESID 44 (I): N 128.532 128.532 129.656 -1.124 RESID 44 (I): HA 4.154 4.154 4.402 -0.248 RESID 44 (I): CA 59.019 59.019 58.997 0.022 RESID 44 (I): CB 38.216 38.216 37.924 0.292 RESID 45 (P): HA 4.181 4.181 4.375 -0.194 RESID 45 (P): CA 64.113 64.113 64.571 -0.458 RESID 45 (P): CB 31.385 31.385 31.849 -0.464 RESID 46 (G): N 111.733 111.733 106.624 5.109 RESID 46 (G): CA 45.363 45.363 44.769 0.594 RESID 47 (G): N 106.686 106.686 109.052 -2.366 RESID 47 (G): CA 44.651 44.651 43.956 0.695 RESID 48 (A): N 120.883 120.883 122.249 -1.366 RESID 48 (A): HA 4.028 4.028 4.290 -0.262 RESID 48 (A): CA 55.583 55.583 54.170 1.413 RESID 48 (A): CB 17.954 17.954 19.395 -1.442 RESID 49 (A): N 119.457 119.457 120.004 -0.547 RESID 49 (A): HA 4.178 4.178 4.178 0.000 RESID 49 (A): CA 54.808 54.808 54.532 0.276 RESID 49 (A): CB 18.874 18.874 18.377 0.497 RESID 50 (A): N 127.017 127.017 119.381 7.636 RESID 50 (A): HA 3.913 3.913 4.360 -0.447 RESID 50 (A): CA 54.904 54.904 53.620 1.284 RESID 50 (A): CB 18.788 18.788 18.879 -0.091 RESID 51 (Q): N 117.131 117.131 117.769 -0.638 RESID 51 (Q): HA 3.901 3.901 4.263 -0.362 RESID 51 (Q): CA 58.538 58.538 58.087 0.451 RESID 51 (Q): CB 28.698 28.698 29.273 -0.575 RESID 52 (D): N 118.091 118.091 118.198 -0.107 RESID 52 (D): HA 4.361 4.361 4.723 -0.362 RESID 52 (D): CA 56.900 56.900 55.286 1.614 RESID 52 (D): CB 43.711 43.711 41.792 1.919 RESID 53 (G): N 102.763 102.763 107.197 -4.434 RESID 53 (G): CA 46.365 46.365 45.187 1.178 RESID 54 (R): N 119.861 119.861 116.202 3.659 RESID 54 (R): HA 4.173 4.173 3.949 0.224 RESID 54 (R): CA 58.375 58.375 56.292 2.083 RESID 54 (R): CB 33.306 33.306 28.532 4.774 RESID 55 (L): N 120.459 120.459 121.220 -0.761 RESID 55 (L): HA 3.768 3.768 4.387 -0.619 RESID 55 (L): CA 55.238 55.238 54.606 0.631 RESID 55 (L): CB 43.340 43.340 42.808 0.532 RESID 56 (R): N 122.213 122.213 125.825 -3.612 RESID 56 (R): HA 4.440 4.440 4.573 -0.133 RESID 56 (R): CA 53.209 53.209 54.872 -1.663 RESID 56 (R): CB 32.830 32.830 32.100 0.730 RESID 57 (V): N 120.461 120.461 120.014 0.447 RESID 57 (V): HA 3.152 3.152 3.791 -0.639 RESID 57 (V): CA 65.524 65.524 65.444 0.080 RESID 57 (V): CB 31.161 31.161 31.444 -0.283 RESID 58 (N): N 120.800 120.800 114.818 5.982 RESID 58 (N): HA 4.290 4.290 4.642 -0.352 RESID 58 (N): CA 56.348 56.348 53.908 2.440 RESID 58 (N): CB 36.993 36.993 38.314 -1.321 RESID 59 (D): N 122.628 122.628 119.828 2.800 RESID 59 (D): HA 4.553 4.553 4.705 -0.152 RESID 59 (D): CA 56.411 56.411 55.921 0.490 RESID 59 (D): CB 40.700 40.700 42.019 -1.319 RESID 60 (S): N 115.152 115.152 112.380 2.772 RESID 60 (S): HA 5.391 5.391 4.182 1.209 RESID 60 (S): CA 55.105 55.105 58.275 -3.170 RESID 60 (S): CB 65.259 65.259 63.726 1.533 RESID 61 (I): N 123.216 123.216 125.508 -2.292 RESID 61 (I): HA 3.908 3.908 4.243 -0.335 RESID 61 (I): CA 61.464 61.464 61.663 -0.199 RESID 61 (I): CB 39.078 39.078 38.227 0.851 RESID 62 (L): N 126.711 126.711 123.617 3.094 RESID 62 (L): HA 4.200 4.200 4.610 -0.410 RESID 62 (L): CA 56.647 56.647 55.934 0.713 RESID 62 (L): CB 43.130 43.130 43.352 -0.222 RESID 63 (F): N 111.486 111.486 117.613 -6.127 RESID 63 (F): HA 5.443 5.443 5.229 0.214 RESID 63 (F): CA 56.125 56.125 56.722 -0.597 RESID 63 (F): CB 44.235 44.235 42.442 1.793 RESID 64 (V): N 120.758 120.758 119.314 1.444 RESID 64 (V): HA 4.309 4.309 4.646 -0.337 RESID 64 (V): CA 60.564 60.564 60.234 0.330 RESID 64 (V): CB 33.036 33.036 33.179 -0.144 RESID 65 (N): N 126.150 126.150 126.115 0.035 RESID 65 (N): HA 4.225 4.225 4.319 -0.094 RESID 65 (N): CA 56.045 56.045 54.922 1.123 RESID 65 (N): CB 36.248 36.248 38.357 -2.109 RESID 67 (V): N 124.346 124.346 118.496 5.850 RESID 67 (V): HA 3.817 3.817 4.401 -0.584 RESID 67 (V): CA 63.442 63.442 61.969 1.473 RESID 67 (V): CB 32.045 32.045 33.269 -1.224 RESID 68 (D): N 127.980 127.980 123.959 4.021 RESID 68 (D): HA 3.971 3.971 4.253 -0.282 RESID 68 (D): CA 53.085 53.085 53.656 -0.571 RESID 68 (D): CB 41.169 41.169 40.115 1.054 RESID 69 (V): N 120.432 120.432 121.898 -1.466 RESID 69 (V): HA 4.637 4.637 3.949 0.688 RESID 69 (V): CA 58.985 58.985 62.301 -3.316 RESID 69 (V): CB 29.893 29.893 32.461 -2.568 RESID 70 (R): N 122.630 122.630 119.469 3.161 RESID 70 (R): HA 4.132 4.132 3.922 0.210 RESID 70 (R): CA 59.768 59.768 57.866 1.902 RESID 70 (R): CB 30.571 30.571 30.099 0.472 RESID 71 (E): N 120.164 120.164 118.500 1.664 RESID 71 (E): HA 4.293 4.293 4.407 -0.114 RESID 71 (E): CA 54.654 54.654 56.084 -1.430 RESID 71 (E): CB 30.330 30.330 30.160 0.171 RESID 72 (V): N 118.241 118.241 118.416 -0.175 RESID 72 (V): HA 4.804 4.804 4.627 0.177 RESID 72 (V): CA 58.348 58.348 59.617 -1.269 RESID 72 (V): CB 35.987 35.987 35.480 0.507 RESID 73 (T): N 109.907 109.907 109.761 0.146 RESID 73 (T): HA 4.311 4.311 4.612 -0.301 RESID 73 (T): CA 61.446 61.446 60.537 0.909 RESID 73 (T): CB 70.324 70.324 70.331 -0.007 RESID 74 (H): N 122.235 122.235 122.619 -0.384 RESID 74 (H): HA 3.882 3.882 4.221 -0.339 RESID 74 (H): CA 61.669 61.669 60.600 1.069 RESID 74 (H): CB 28.523 28.523 29.900 -1.377 RESID 75 (S): N 111.076 111.076 114.467 -3.391 RESID 75 (S): HA 3.962 3.962 4.247 -0.285 RESID 75 (S): CA 61.889 61.889 60.900 0.989 RESID 75 (S): CB 62.708 62.708 63.020 -0.312 RESID 76 (A): N 125.241 125.241 121.814 3.427 RESID 76 (A): HA 4.064 4.064 4.383 -0.319 RESID 76 (A): CA 54.996 54.996 53.895 1.101 RESID 76 (A): CB 18.362 18.362 18.314 0.048 RESID 77 (A): N 123.063 123.063 120.652 2.411 RESID 77 (A): HA 3.800 3.800 4.326 -0.526 RESID 77 (A): CA 55.484 55.484 53.616 1.868 RESID 77 (A): CB 17.982 17.982 19.438 -1.456 RESID 78 (V): N 117.348 117.348 118.305 -0.957 RESID 78 (V): HA 3.116 3.116 3.639 -0.523 RESID 78 (V): CA 67.295 67.295 65.940 1.355 RESID 78 (V): CB 31.696 31.696 31.825 -0.129 RESID 79 (E): N 119.021 119.021 119.693 -0.672 RESID 79 (E): HA 3.872 3.872 3.823 0.049 RESID 79 (E): CA 59.240 59.240 59.483 -0.243 RESID 79 (E): CB 29.089 29.089 29.331 -0.242 RESID 80 (A): N 120.115 120.115 119.720 0.395 RESID 80 (A): HA 3.968 3.968 4.229 -0.261 RESID 80 (A): CA 54.713 54.713 54.330 0.383 RESID 80 (A): CB 17.056 17.056 18.556 -1.500 RESID 81 (L): N 116.561 116.561 117.065 -0.504 RESID 81 (L): HA 3.801 3.801 4.313 -0.512 RESID 81 (L): CA 58.295 58.295 56.830 1.466 RESID 81 (L): CB 41.622 41.622 41.857 -0.235 RESID 82 (K): N 121.600 121.600 117.546 4.054 RESID 82 (K): HA 3.964 3.964 4.207 -0.243 RESID 82 (K): CA 59.850 59.850 58.465 1.385 RESID 82 (K): CB 32.862 32.862 33.120 -0.258 RESID 83 (E): N 115.395 115.395 118.340 -2.945 RESID 83 (E): HA 4.309 4.309 4.121 0.188 RESID 83 (E): CA 56.126 56.126 58.536 -2.410 RESID 83 (E): CB 28.854 28.854 29.309 -0.455 RESID 84 (A): N 119.693 119.693 121.511 -1.818 RESID 84 (A): HA 4.115 4.115 4.231 -0.116 RESID 84 (A): CA 53.396 53.396 53.280 0.116 RESID 84 (A): CB 20.526 20.526 18.580 1.946 RESID 85 (G): N 104.439 104.439 105.073 -0.634 RESID 85 (G): CA 43.766 43.766 46.693 -2.927 RESID 86 (S): N 115.110 115.110 115.213 -0.103 RESID 86 (S): HA 4.129 4.129 4.712 -0.583 RESID 86 (S): CA 61.282 61.282 59.204 2.078 RESID 86 (S): CB 63.430 63.430 64.806 -1.376 RESID 87 (I): N 120.535 120.535 123.772 -3.237 RESID 87 (I): HA 4.643 4.643 4.772 -0.129 RESID 87 (I): CA 59.954 59.954 59.099 0.855 RESID 87 (I): CB 38.233 38.233 39.755 -1.522 RESID 88 (V): N 127.851 127.851 123.452 4.399 RESID 88 (V): HA 4.258 4.258 4.626 -0.368 RESID 88 (V): CA 61.734 61.734 60.527 1.207 RESID 88 (V): CB 34.214 34.214 34.256 -0.042 RESID 89 (R): N 127.712 127.712 126.038 1.674 RESID 89 (R): HA 4.791 4.791 4.970 -0.179 RESID 89 (R): CA 54.776 54.776 54.480 0.296 RESID 89 (R): CB 30.802 30.802 30.046 0.756 RESID 90 (L): N 127.483 127.483 122.385 5.098 RESID 90 (L): HA 5.131 5.131 4.987 0.144 RESID 90 (L): CA 52.914 52.914 53.835 -0.921 RESID 90 (L): CB 44.107 44.107 43.896 0.211 RESID 91 (Y): N 125.830 125.830 124.687 1.143 RESID 91 (Y): HA 5.349 5.349 5.262 0.087 RESID 91 (Y): CA 56.951 56.951 55.981 0.970 RESID 91 (Y): CB 40.246 40.246 40.515 -0.269 RESID 92 (V): N 121.091 121.091 120.994 0.097 RESID 92 (V): HA 5.474 5.474 5.082 0.392 RESID 92 (V): CA 58.412 58.412 58.702 -0.290 RESID 92 (V): CB 35.357 35.357 35.239 0.117 RESID 93 (M): N 118.712 118.712 119.861 -1.149 RESID 93 (M): HA 5.103 5.103 4.633 0.470 RESID 93 (M): CA 53.151 53.151 54.414 -1.263 RESID 93 (M): CB 36.981 36.981 33.898 3.083 RESID 94 (R): N 122.359 122.359 124.922 -2.563 RESID 94 (R): HA 4.840 4.840 4.673 0.167 RESID 94 (R): CA 54.005 54.005 54.348 -0.343 RESID 94 (R): CB 34.135 34.135 34.224 -0.089 RESID 95 (R): N 120.747 120.747 123.242 -2.495 RESID 95 (R): HA 4.616 4.616 4.368 0.248 RESID 95 (R): CA 55.548 55.548 55.505 0.043 RESID 95 (R): CB 30.811 30.811 31.584 -0.773 RESID 96 (K): N 125.436 125.436 125.550 -0.114 RESID 96 (K): HA 4.364 4.364 4.384 -0.020 RESID 96 (K): CA 54.511 54.511 55.906 -1.395 RESID 96 (K): CB 32.775 32.775 31.970 0.805 N HA C CA CB H RESID 3 (M): -1.801 -0.290 ----- 0.442 -1.255 ----- RESID 4 (E): -0.697 -0.356 ----- 0.430 -0.362 ----- RESID 5 (M): 1.391 0.310 ----- -1.004 0.156 ----- RESID 6 (E): 1.563 -0.276 ----- -0.930 1.766 ----- RESID 7 (Y): -3.309 0.566 ----- -1.620 1.463 ----- RESID 8 (E): -1.432 -0.413 ----- 1.249 0.688 ----- RESID 9 (E): 0.425 0.093 ----- -0.723 0.911 ----- RESID 10 (I): 2.446 -0.544 ----- 0.725 1.966 ----- RESID 11 (T): 3.810 0.388 ----- 0.751 -0.016 ----- RESID 12 (L): -0.875 -0.099 ----- -0.476 0.831 ----- RESID 13 (E): -0.128 0.291 ----- -0.355 0.308 ----- RESID 14 (R): 0.412 -0.670 ----- 1.603 1.401 ----- RESID 15 (G): -0.901 ----- ----- -0.393 ----- ----- RESID 16 (N): 0.754 -0.273 ----- 1.200 -0.841 ----- RESID 17 (S): -2.075 0.065 ----- -2.445 -1.198 ----- RESID 18 (G): -1.183 ----- ----- 0.130 ----- ----- RESID 19 (L): ----- 0.305 ----- -0.795 1.319 ----- RESID 20 (G): 0.519 ----- ----- 1.489 ----- ----- RESID 21 (F): 0.995 0.095 ----- 0.721 0.229 ----- RESID 22 (S): -1.807 1.160 ----- -0.757 -0.740 ----- RESID 23 (I): -5.034 1.093 ----- -1.239 3.723 ----- RESID 24 (A): -5.232 0.103 ----- -1.117 2.888 ----- RESID 25 (G): -1.987 ----- ----- -0.584 ----- ----- RESID 26 (G): 3.602 ----- ----- -2.100 ----- ----- RESID 27 (T): 1.335 -0.557 ----- 0.241 -1.423 ----- RESID 28 (D): -3.851 -0.183 ----- -3.228 -1.905 ----- RESID 29 (N): -0.126 -0.258 ----- 1.226 2.023 ----- RESID 30 (P): ----- -0.013 ----- 1.478 -0.793 ----- RESID 31 (H): 0.968 0.059 ----- -1.643 -0.048 ----- RESID 32 (I): -4.049 0.054 ----- -2.386 1.742 ----- RESID 33 (G): 5.725 ----- ----- 2.022 ----- ----- RESID 34 (D): 4.427 -0.083 ----- -1.199 -1.158 ----- RESID 35 (D): 1.174 -0.066 ----- -0.947 0.249 ----- RESID 36 (P): ----- -0.195 ----- 0.218 0.748 ----- RESID 37 (S): 1.909 -0.270 ----- 2.478 -0.423 ----- RESID 38 (I): 0.806 0.120 ----- -1.626 -2.300 ----- RESID 39 (F): 0.709 0.494 ----- 0.831 0.849 ----- RESID 40 (I): 0.462 0.233 ----- -0.271 -0.059 ----- RESID 41 (T): 3.585 0.036 ----- 0.149 -2.135 ----- RESID 42 (K): -1.790 -0.363 ----- 1.288 1.940 ----- RESID 43 (I): 0.172 -0.101 ----- 1.668 -1.227 ----- RESID 44 (I): -1.124 -0.248 ----- 0.022 0.292 ----- RESID 45 (P): ----- -0.194 ----- -0.458 -0.464 ----- RESID 46 (G): 5.109 ----- ----- 0.594 ----- ----- RESID 47 (G): -2.366 ----- ----- 0.695 ----- ----- RESID 48 (A): -1.366 -0.262 ----- 1.413 -1.442 ----- RESID 49 (A): -0.547 0.000 ----- 0.276 0.497 ----- RESID 50 (A): 7.636 -0.447 ----- 1.284 -0.091 ----- RESID 51 (Q): -0.638 -0.362 ----- 0.451 -0.575 ----- RESID 52 (D): -0.107 -0.362 ----- 1.614 1.919 ----- RESID 53 (G): -4.434 ----- ----- 1.178 ----- ----- RESID 54 (R): 3.659 0.224 ----- 2.083 4.774 ----- RESID 55 (L): -0.761 -0.619 ----- 0.631 0.532 ----- RESID 56 (R): -3.612 -0.133 ----- -1.663 0.730 ----- RESID 57 (V): 0.447 -0.639 ----- 0.080 -0.283 ----- RESID 58 (N): 5.982 -0.352 ----- 2.440 -1.321 ----- RESID 59 (D): 2.800 -0.152 ----- 0.490 -1.319 ----- RESID 60 (S): 2.772 1.209 ----- -3.170 1.533 ----- RESID 61 (I): -2.292 -0.335 ----- -0.199 0.851 ----- RESID 62 (L): 3.094 -0.410 ----- 0.713 -0.222 ----- RESID 63 (F): -6.127 0.214 ----- -0.597 1.793 ----- RESID 64 (V): 1.444 -0.337 ----- 0.330 -0.144 ----- RESID 65 (N): 0.035 -0.094 ----- 1.123 -2.109 ----- RESID 67 (V): 5.850 -0.584 ----- 1.473 -1.224 ----- RESID 68 (D): 4.021 -0.282 ----- -0.571 1.054 ----- RESID 69 (V): -1.466 0.688 ----- -3.316 -2.568 ----- RESID 70 (R): 3.161 0.210 ----- 1.902 0.472 ----- RESID 71 (E): 1.664 -0.114 ----- -1.430 0.171 ----- RESID 72 (V): -0.175 0.177 ----- -1.269 0.507 ----- RESID 73 (T): 0.146 -0.301 ----- 0.909 -0.007 ----- RESID 74 (H): -0.384 -0.339 ----- 1.069 -1.377 ----- RESID 75 (S): -3.391 -0.285 ----- 0.989 -0.312 ----- RESID 76 (A): 3.427 -0.319 ----- 1.101 0.048 ----- RESID 77 (A): 2.411 -0.526 ----- 1.868 -1.456 ----- RESID 78 (V): -0.957 -0.523 ----- 1.355 -0.129 ----- RESID 79 (E): -0.672 0.049 ----- -0.243 -0.242 ----- RESID 80 (A): 0.395 -0.261 ----- 0.383 -1.500 ----- RESID 81 (L): -0.504 -0.512 ----- 1.466 -0.235 ----- RESID 82 (K): 4.054 -0.243 ----- 1.385 -0.258 ----- RESID 83 (E): -2.945 0.188 ----- -2.410 -0.455 ----- RESID 84 (A): -1.818 -0.116 ----- 0.116 1.946 ----- RESID 85 (G): -0.634 ----- ----- -2.927 ----- ----- RESID 86 (S): -0.103 -0.583 ----- 2.078 -1.376 ----- RESID 87 (I): -3.237 -0.129 ----- 0.855 -1.522 ----- RESID 88 (V): 4.399 -0.368 ----- 1.207 -0.042 ----- RESID 89 (R): 1.674 -0.179 ----- 0.296 0.756 ----- RESID 90 (L): 5.098 0.144 ----- -0.921 0.211 ----- RESID 91 (Y): 1.143 0.087 ----- 0.970 -0.269 ----- RESID 92 (V): 0.097 0.392 ----- -0.290 0.117 ----- RESID 93 (M): -1.149 0.470 ----- -1.263 3.083 ----- RESID 94 (R): -2.563 0.167 ----- -0.343 -0.089 ----- RESID 95 (R): -2.495 0.248 ----- 0.043 -0.773 ----- RESID 96 (K): -0.114 -0.020 ----- -1.395 0.805 ----- DATA CS_STAT_INFO N RMS: 2.746 ppm Count: 90 Average Difference: -0.282 +/- 2.747 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 94 Average Difference: 0.054 +/- 0.394 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: 1.342 ppm Count: 94 Average Difference: -0.077 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 84 Average Difference: -0.118 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 124.375 -0.765 RESID 2 (A): HA 4.289 4.289 4.734 -0.445 RESID 2 (A): CA 52.690 52.690 51.931 0.759 RESID 2 (A): CB 19.373 19.373 19.798 -0.425 RESID 3 (M): N 119.242 119.242 122.304 -3.062 RESID 3 (M): HA 4.422 4.422 4.707 -0.285 RESID 3 (M): CA 55.333 55.333 55.308 0.025 RESID 3 (M): CB 32.744 32.744 33.678 -0.934 RESID 4 (E): N 122.309 122.309 125.419 -3.110 RESID 4 (E): HA 4.300 4.300 4.740 -0.440 RESID 4 (E): CA 56.406 56.406 55.195 1.211 RESID 4 (E): CB 30.722 30.722 31.667 -0.945 RESID 5 (M): N 120.131 120.131 119.208 0.923 RESID 5 (M): HA 4.911 4.911 4.725 0.186 RESID 5 (M): CA 53.780 53.780 55.040 -1.260 RESID 5 (M): CB 34.203 34.203 33.418 0.785 RESID 6 (E): N 121.438 121.438 121.172 0.266 RESID 6 (E): HA 4.505 4.505 4.764 -0.259 RESID 6 (E): CA 54.355 54.355 55.176 -0.821 RESID 6 (E): CB 33.034 33.034 31.470 1.564 RESID 7 (Y): N 121.043 121.043 124.130 -3.087 RESID 7 (Y): HA 5.376 5.376 4.894 0.482 RESID 7 (Y): CA 56.096 56.096 57.504 -1.408 RESID 7 (Y): CB 41.311 41.311 39.789 1.522 RESID 8 (E): N 121.986 121.986 124.011 -2.025 RESID 8 (E): HA 4.386 4.386 4.797 -0.411 RESID 8 (E): CA 56.085 56.085 54.855 1.230 RESID 8 (E): CB 33.910 33.910 33.049 0.861 RESID 9 (E): N 125.727 125.727 125.583 0.144 RESID 9 (E): HA 5.138 5.138 4.899 0.239 RESID 9 (E): CA 54.805 54.805 55.482 -0.677 RESID 9 (E): CB 31.112 31.112 30.214 0.898 RESID 10 (I): N 130.210 130.210 128.031 2.179 RESID 10 (I): HA 3.943 3.943 4.489 -0.546 RESID 10 (I): CA 61.192 61.192 60.636 0.556 RESID 10 (I): CB 42.613 42.613 41.230 1.383 RESID 11 (T): N 124.067 124.067 122.608 1.459 RESID 11 (T): HA 5.212 5.212 4.622 0.590 RESID 11 (T): CA 61.750 61.750 61.811 -0.061 RESID 11 (T): CB 69.466 69.466 69.492 -0.026 RESID 12 (L): N 125.136 125.136 126.685 -1.549 RESID 12 (L): HA 4.706 4.706 4.778 -0.072 RESID 12 (L): CA 52.502 52.502 53.480 -0.978 RESID 12 (L): CB 46.328 46.328 45.595 0.733 RESID 13 (E): N 121.986 121.986 121.466 0.520 RESID 13 (E): HA 4.907 4.907 4.784 0.123 RESID 13 (E): CA 54.265 54.265 54.634 -0.369 RESID 13 (E): CB 30.279 30.279 30.768 -0.489 RESID 14 (R): N 125.922 125.922 126.769 -0.847 RESID 14 (R): HA 3.543 3.543 4.102 -0.559 RESID 14 (R): CA 58.078 58.078 56.869 1.209 RESID 14 (R): CB 31.572 31.572 30.363 1.209 RESID 15 (G): N 113.035 113.035 113.681 -0.646 RESID 15 (G): CA 44.108 44.108 44.348 -0.240 RESID 16 (N): N 120.641 120.641 118.059 2.582 RESID 16 (N): HA 4.402 4.402 4.533 -0.131 RESID 16 (N): CA 55.880 55.880 55.504 0.376 RESID 16 (N): CB 38.063 38.063 38.646 -0.583 RESID 17 (S): N 111.943 111.943 113.365 -1.422 RESID 17 (S): HA 4.598 4.598 4.655 -0.057 RESID 17 (S): CA 56.829 56.829 58.353 -1.524 RESID 17 (S): CB 63.185 63.185 64.179 -0.994 RESID 18 (G): N 108.890 108.890 110.669 -1.779 RESID 18 (G): CA 44.643 44.643 44.561 0.082 RESID 19 (L): HA 4.188 4.188 3.954 0.234 RESID 19 (L): CA 56.420 56.420 57.148 -0.728 RESID 19 (L): CB 42.169 42.169 40.618 1.551 RESID 20 (G): N 106.101 106.101 106.642 -0.541 RESID 20 (G): CA 46.362 46.362 45.029 1.333 RESID 21 (F): N 117.144 117.144 116.737 0.407 RESID 21 (F): HA 5.146 5.146 5.081 0.065 RESID 21 (F): CA 56.321 56.321 55.523 0.798 RESID 21 (F): CB 40.716 40.716 40.466 0.250 RESID 22 (S): N 113.822 113.822 115.250 -1.428 RESID 22 (S): HA 5.765 5.765 4.558 1.207 RESID 22 (S): CA 56.474 56.474 57.561 -1.087 RESID 22 (S): CB 65.095 65.095 65.974 -0.879 RESID 23 (I): N 114.674 114.674 120.186 -5.512 RESID 23 (I): HA 5.746 5.746 4.607 1.139 RESID 23 (I): CA 58.284 58.284 58.947 -0.663 RESID 23 (I): CB 42.679 42.679 39.691 2.988 RESID 24 (A): N 123.084 123.084 128.359 -5.275 RESID 24 (A): HA 5.041 5.041 4.901 0.140 RESID 24 (A): CA 49.567 49.567 50.855 -1.288 RESID 24 (A): CB 23.764 23.764 20.792 2.972 RESID 25 (G): N 106.991 106.991 109.197 -2.206 RESID 25 (G): CA 44.904 44.904 45.179 -0.275 RESID 26 (G): N 108.474 108.474 105.435 3.039 RESID 26 (G): CA 43.533 43.533 45.538 -2.005 RESID 27 (T): N 113.603 113.603 112.059 1.544 RESID 27 (T): HA 3.844 3.844 4.415 -0.571 RESID 27 (T): CA 64.151 64.151 62.971 1.180 RESID 27 (T): CB 67.979 67.979 69.523 -1.544 RESID 28 (D): N 116.979 116.979 120.467 -3.488 RESID 28 (D): HA 4.521 4.521 4.702 -0.181 RESID 28 (D): CA 51.997 51.997 54.712 -2.715 RESID 28 (D): CB 39.198 39.198 41.305 -2.107 RESID 29 (N): N 119.889 119.889 120.129 -0.240 RESID 29 (N): HA 4.877 4.877 5.104 -0.227 RESID 29 (N): CA 52.786 52.786 51.496 1.290 RESID 29 (N): CB 41.288 41.288 38.540 2.748 RESID 30 (P): HA 4.588 4.588 4.634 -0.046 RESID 30 (P): CA 64.383 64.383 62.592 1.791 RESID 30 (P): CB 31.725 31.725 32.949 -1.224 RESID 31 (H): N 122.889 122.889 118.089 4.800 RESID 31 (H): HA 4.706 4.706 4.791 -0.085 RESID 31 (H): CA 56.079 56.079 57.444 -1.365 RESID 31 (H): CB 30.648 30.648 30.788 -0.140 RESID 32 (I): N 115.082 115.082 121.173 -6.091 RESID 32 (I): HA 3.996 3.996 4.163 -0.167 RESID 32 (I): CA 59.065 59.065 61.234 -2.169 RESID 32 (I): CB 40.233 40.233 38.329 1.904 RESID 33 (G): N 114.196 114.196 110.066 4.130 RESID 33 (G): CA 47.208 47.208 44.616 2.592 RESID 34 (D): N 124.358 124.358 118.640 5.718 RESID 34 (D): HA 4.587 4.587 4.494 0.093 RESID 34 (D): CA 52.616 52.616 55.978 -3.362 RESID 34 (D): CB 40.651 40.651 40.099 0.552 RESID 35 (D): N 123.575 123.575 120.815 2.760 RESID 35 (D): HA 4.777 4.777 4.860 -0.083 RESID 35 (D): CA 51.535 51.535 51.760 -0.225 RESID 35 (D): CB 41.908 41.908 41.671 0.237 RESID 36 (P): HA 4.494 4.494 4.675 -0.181 RESID 36 (P): CA 63.320 63.320 63.093 0.228 RESID 36 (P): CB 32.945 32.945 32.512 0.433 RESID 37 (S): N 117.452 117.452 113.985 3.467 RESID 37 (S): HA 4.077 4.077 4.510 -0.433 RESID 37 (S): CA 60.109 60.109 57.862 2.247 RESID 37 (S): CB 63.043 63.043 64.174 -1.131 RESID 38 (I): N 123.464 123.464 122.193 1.271 RESID 38 (I): HA 4.678 4.678 4.531 0.147 RESID 38 (I): CA 57.491 57.491 59.316 -1.825 RESID 38 (I): CB 34.905 34.905 36.144 -1.239 RESID 39 (F): N 124.567 124.567 128.394 -3.827 RESID 39 (F): HA 5.342 5.342 4.861 0.481 RESID 39 (F): CA 56.573 56.573 55.773 0.800 RESID 39 (F): CB 44.095 44.095 43.247 0.848 RESID 40 (I): N 119.768 119.768 122.862 -3.094 RESID 40 (I): HA 4.601 4.601 4.174 0.427 RESID 40 (I): CA 60.296 60.296 60.249 0.047 RESID 40 (I): CB 37.033 37.033 36.962 0.071 RESID 41 (T): N 118.591 118.591 119.499 -0.908 RESID 41 (T): HA 4.530 4.530 4.245 0.285 RESID 41 (T): CA 62.101 62.101 62.365 -0.264 RESID 41 (T): CB 68.728 68.728 70.656 -1.928 RESID 42 (K): N 121.511 121.511 123.230 -1.719 RESID 42 (K): HA 4.273 4.273 4.602 -0.329 RESID 42 (K): CA 56.565 56.565 55.127 1.438 RESID 42 (K): CB 36.076 36.076 34.572 1.504 RESID 43 (I): N 126.187 126.187 124.348 1.839 RESID 43 (I): HA 4.290 4.290 4.411 -0.121 RESID 43 (I): CA 59.922 59.922 58.272 1.650 RESID 43 (I): CB 38.183 38.183 39.485 -1.302 RESID 44 (I): N 128.532 128.532 129.425 -0.893 RESID 44 (I): HA 4.154 4.154 4.401 -0.247 RESID 44 (I): CA 59.019 59.019 58.949 0.070 RESID 44 (I): CB 38.216 38.216 37.988 0.228 RESID 45 (P): HA 4.181 4.181 4.380 -0.199 RESID 45 (P): CA 64.113 64.113 64.468 -0.355 RESID 45 (P): CB 31.385 31.385 31.880 -0.495 RESID 46 (G): N 111.733 111.733 106.901 4.832 RESID 46 (G): CA 45.363 45.363 44.813 0.549 RESID 47 (G): N 106.686 106.686 109.116 -2.430 RESID 47 (G): CA 44.651 44.651 43.952 0.699 RESID 48 (A): N 120.883 120.883 121.651 -0.768 RESID 48 (A): HA 4.028 4.028 4.283 -0.255 RESID 48 (A): CA 55.583 55.583 54.492 1.091 RESID 48 (A): CB 17.954 17.954 19.347 -1.393 RESID 49 (A): N 119.457 119.457 120.349 -0.892 RESID 49 (A): HA 4.178 4.178 4.214 -0.036 RESID 49 (A): CA 54.808 54.808 54.624 0.184 RESID 49 (A): CB 18.874 18.874 18.090 0.784 RESID 50 (A): N 127.017 127.017 119.326 7.691 RESID 50 (A): HA 3.913 3.913 4.362 -0.449 RESID 50 (A): CA 54.904 54.904 53.796 1.108 RESID 50 (A): CB 18.788 18.788 18.698 0.090 RESID 51 (Q): N 117.131 117.131 117.774 -0.643 RESID 51 (Q): HA 3.901 3.901 4.306 -0.405 RESID 51 (Q): CA 58.538 58.538 58.032 0.506 RESID 51 (Q): CB 28.698 28.698 29.388 -0.690 RESID 52 (D): N 118.091 118.091 118.822 -0.731 RESID 52 (D): HA 4.361 4.361 4.680 -0.319 RESID 52 (D): CA 56.900 56.900 55.568 1.332 RESID 52 (D): CB 43.711 43.711 41.398 2.312 RESID 53 (G): N 102.763 102.763 107.338 -4.575 RESID 53 (G): CA 46.365 46.365 45.309 1.056 RESID 54 (R): N 119.861 119.861 118.269 1.592 RESID 54 (R): HA 4.173 4.173 3.939 0.234 RESID 54 (R): CA 58.375 58.375 55.992 2.383 RESID 54 (R): CB 33.306 33.306 27.962 5.344 RESID 55 (L): N 120.459 120.459 121.081 -0.622 RESID 55 (L): HA 3.768 3.768 4.617 -0.849 RESID 55 (L): CA 55.238 55.238 53.950 1.288 RESID 55 (L): CB 43.340 43.340 44.555 -1.215 RESID 56 (R): N 122.213 122.213 125.140 -2.927 RESID 56 (R): HA 4.440 4.440 4.572 -0.132 RESID 56 (R): CA 53.209 53.209 54.904 -1.695 RESID 56 (R): CB 32.830 32.830 32.015 0.815 RESID 57 (V): N 120.461 120.461 122.044 -1.583 RESID 57 (V): HA 3.152 3.152 3.647 -0.495 RESID 57 (V): CA 65.524 65.524 65.264 0.259 RESID 57 (V): CB 31.161 31.161 32.170 -1.009 RESID 58 (N): N 120.800 120.800 114.602 6.198 RESID 58 (N): HA 4.290 4.290 4.671 -0.381 RESID 58 (N): CA 56.348 56.348 53.813 2.535 RESID 58 (N): CB 36.993 36.993 37.996 -1.003 RESID 59 (D): N 122.628 122.628 119.156 3.472 RESID 59 (D): HA 4.553 4.553 4.613 -0.060 RESID 59 (D): CA 56.411 56.411 56.027 0.384 RESID 59 (D): CB 40.700 40.700 42.035 -1.335 RESID 60 (S): N 115.152 115.152 112.468 2.684 RESID 60 (S): HA 5.391 5.391 4.169 1.222 RESID 60 (S): CA 55.105 55.105 59.731 -4.626 RESID 60 (S): CB 65.259 65.259 63.218 2.041 RESID 61 (I): N 123.216 123.216 122.767 0.449 RESID 61 (I): HA 3.908 3.908 4.274 -0.366 RESID 61 (I): CA 61.464 61.464 61.524 -0.060 RESID 61 (I): CB 39.078 39.078 37.831 1.247 RESID 62 (L): N 126.711 126.711 123.817 2.894 RESID 62 (L): HA 4.200 4.200 4.634 -0.434 RESID 62 (L): CA 56.647 56.647 56.442 0.205 RESID 62 (L): CB 43.130 43.130 43.337 -0.207 RESID 63 (F): N 111.486 111.486 117.287 -5.801 RESID 63 (F): HA 5.443 5.443 5.133 0.310 RESID 63 (F): CA 56.125 56.125 56.973 -0.848 RESID 63 (F): CB 44.235 44.235 42.523 1.712 RESID 64 (V): N 120.758 120.758 121.387 -0.629 RESID 64 (V): HA 4.309 4.309 4.753 -0.444 RESID 64 (V): CA 60.564 60.564 60.890 -0.326 RESID 64 (V): CB 33.036 33.036 33.036 0.000 RESID 65 (N): N 126.150 126.150 126.233 -0.083 RESID 65 (N): HA 4.225 4.225 4.221 0.004 RESID 65 (N): CA 56.045 56.045 56.838 -0.793 RESID 65 (N): CB 36.248 36.248 37.799 -1.551 RESID 67 (V): N 124.346 124.346 118.611 5.735 RESID 67 (V): HA 3.817 3.817 4.748 -0.931 RESID 67 (V): CA 63.442 63.442 60.237 3.205 RESID 67 (V): CB 32.045 32.045 33.790 -1.745 RESID 68 (D): N 127.980 127.980 124.844 3.136 RESID 68 (D): HA 3.971 3.971 4.504 -0.533 RESID 68 (D): CA 53.085 53.085 54.648 -1.563 RESID 68 (D): CB 41.169 41.169 40.965 0.204 RESID 69 (V): N 120.432 120.432 121.162 -0.730 RESID 69 (V): HA 4.637 4.637 4.176 0.461 RESID 69 (V): CA 58.985 58.985 62.482 -3.497 RESID 69 (V): CB 29.893 29.893 32.736 -2.843 RESID 70 (R): N 122.630 122.630 118.828 3.802 RESID 70 (R): HA 4.132 4.132 3.933 0.199 RESID 70 (R): CA 59.768 59.768 58.080 1.688 RESID 70 (R): CB 30.571 30.571 29.561 1.010 RESID 71 (E): N 120.164 120.164 119.168 0.996 RESID 71 (E): HA 4.293 4.293 4.465 -0.172 RESID 71 (E): CA 54.654 54.654 55.688 -1.034 RESID 71 (E): CB 30.330 30.330 30.744 -0.414 RESID 72 (V): N 118.241 118.241 118.521 -0.280 RESID 72 (V): HA 4.804 4.804 4.599 0.205 RESID 72 (V): CA 58.348 58.348 59.787 -1.439 RESID 72 (V): CB 35.987 35.987 35.560 0.427 RESID 73 (T): N 109.907 109.907 111.112 -1.205 RESID 73 (T): HA 4.311 4.311 4.493 -0.182 RESID 73 (T): CA 61.446 61.446 61.077 0.369 RESID 73 (T): CB 70.324 70.324 70.061 0.263 RESID 74 (H): N 122.235 122.235 121.976 0.259 RESID 74 (H): HA 3.882 3.882 4.234 -0.352 RESID 74 (H): CA 61.669 61.669 61.225 0.444 RESID 74 (H): CB 28.523 28.523 30.002 -1.479 RESID 75 (S): N 111.076 111.076 113.647 -2.571 RESID 75 (S): HA 3.962 3.962 4.200 -0.238 RESID 75 (S): CA 61.889 61.889 61.364 0.525 RESID 75 (S): CB 62.708 62.708 62.909 -0.201 RESID 76 (A): N 125.241 125.241 121.524 3.717 RESID 76 (A): HA 4.064 4.064 4.220 -0.156 RESID 76 (A): CA 54.996 54.996 53.875 1.121 RESID 76 (A): CB 18.362 18.362 18.450 -0.087 RESID 77 (A): N 123.063 123.063 120.197 2.866 RESID 77 (A): HA 3.800 3.800 4.385 -0.585 RESID 77 (A): CA 55.484 55.484 53.837 1.647 RESID 77 (A): CB 17.982 17.982 19.382 -1.400 RESID 78 (V): N 117.348 117.348 118.535 -1.187 RESID 78 (V): HA 3.116 3.116 3.651 -0.535 RESID 78 (V): CA 67.295 67.295 66.257 1.038 RESID 78 (V): CB 31.696 31.696 31.684 0.012 RESID 79 (E): N 119.021 119.021 119.602 -0.581 RESID 79 (E): HA 3.872 3.872 3.988 -0.116 RESID 79 (E): CA 59.240 59.240 59.320 -0.080 RESID 79 (E): CB 29.089 29.089 29.270 -0.181 RESID 80 (A): N 120.115 120.115 120.651 -0.536 RESID 80 (A): HA 3.968 3.968 4.249 -0.281 RESID 80 (A): CA 54.713 54.713 54.136 0.577 RESID 80 (A): CB 17.056 17.056 18.678 -1.622 RESID 81 (L): N 116.561 116.561 116.916 -0.355 RESID 81 (L): HA 3.801 3.801 4.303 -0.502 RESID 81 (L): CA 58.295 58.295 56.732 1.563 RESID 81 (L): CB 41.622 41.622 42.377 -0.755 RESID 82 (K): N 121.600 121.600 117.424 4.176 RESID 82 (K): HA 3.964 3.964 4.246 -0.282 RESID 82 (K): CA 59.850 59.850 58.764 1.086 RESID 82 (K): CB 32.862 32.862 33.076 -0.214 RESID 83 (E): N 115.395 115.395 119.045 -3.650 RESID 83 (E): HA 4.309 4.309 4.254 0.055 RESID 83 (E): CA 56.126 56.126 57.327 -1.201 RESID 83 (E): CB 28.854 28.854 29.573 -0.719 RESID 84 (A): N 119.693 119.693 121.681 -1.988 RESID 84 (A): HA 4.115 4.115 4.218 -0.103 RESID 84 (A): CA 53.396 53.396 53.370 0.026 RESID 84 (A): CB 20.526 20.526 18.725 1.801 RESID 85 (G): N 104.439 104.439 105.785 -1.346 RESID 85 (G): CA 43.766 43.766 45.374 -1.609 RESID 86 (S): N 115.110 115.110 112.187 2.923 RESID 86 (S): HA 4.129 4.129 4.547 -0.418 RESID 86 (S): CA 61.282 61.282 58.431 2.851 RESID 86 (S): CB 63.430 63.430 64.026 -0.596 RESID 87 (I): N 120.535 120.535 123.638 -3.103 RESID 87 (I): HA 4.643 4.643 4.858 -0.215 RESID 87 (I): CA 59.954 59.954 59.574 0.380 RESID 87 (I): CB 38.233 38.233 39.793 -1.560 RESID 88 (V): N 127.851 127.851 122.345 5.506 RESID 88 (V): HA 4.258 4.258 4.671 -0.413 RESID 88 (V): CA 61.734 61.734 59.948 1.786 RESID 88 (V): CB 34.214 34.214 34.716 -0.502 RESID 89 (R): N 127.712 127.712 127.218 0.494 RESID 89 (R): HA 4.791 4.791 4.870 -0.079 RESID 89 (R): CA 54.776 54.776 55.218 -0.442 RESID 89 (R): CB 30.802 30.802 32.433 -1.631 RESID 90 (L): N 127.483 127.483 122.868 4.615 RESID 90 (L): HA 5.131 5.131 5.057 0.074 RESID 90 (L): CA 52.914 52.914 53.971 -1.057 RESID 90 (L): CB 44.107 44.107 44.920 -0.813 RESID 91 (Y): N 125.830 125.830 125.049 0.781 RESID 91 (Y): HA 5.349 5.349 5.315 0.034 RESID 91 (Y): CA 56.951 56.951 55.784 1.167 RESID 91 (Y): CB 40.246 40.246 40.744 -0.498 RESID 92 (V): N 121.091 121.091 122.188 -1.097 RESID 92 (V): HA 5.474 5.474 5.045 0.429 RESID 92 (V): CA 58.412 58.412 58.902 -0.490 RESID 92 (V): CB 35.357 35.357 35.520 -0.163 RESID 93 (M): N 118.712 118.712 120.343 -1.631 RESID 93 (M): HA 5.103 5.103 4.729 0.374 RESID 93 (M): CA 53.151 53.151 54.016 -0.865 RESID 93 (M): CB 36.981 36.981 32.700 4.281 RESID 94 (R): N 122.359 122.359 124.123 -1.764 RESID 94 (R): HA 4.840 4.840 4.674 0.166 RESID 94 (R): CA 54.005 54.005 54.676 -0.671 RESID 94 (R): CB 34.135 34.135 32.164 1.971 RESID 95 (R): N 120.747 120.747 124.710 -3.963 RESID 95 (R): HA 4.616 4.616 4.356 0.260 RESID 95 (R): CA 55.548 55.548 55.212 0.336 RESID 95 (R): CB 30.811 30.811 30.511 0.300 RESID 96 (K): N 125.436 125.436 122.439 2.997 RESID 96 (K): HA 4.364 4.364 4.198 0.166 RESID 96 (K): CA 54.511 54.511 55.886 -1.375 RESID 96 (K): CB 32.775 32.775 31.790 0.986 N HA C CA CB H RESID 3 (M): -3.062 -0.285 ----- 0.025 -0.934 ----- RESID 4 (E): -3.110 -0.440 ----- 1.211 -0.945 ----- RESID 5 (M): 0.923 0.186 ----- -1.260 0.785 ----- RESID 6 (E): 0.266 -0.259 ----- -0.821 1.564 ----- RESID 7 (Y): -3.087 0.482 ----- -1.408 1.522 ----- RESID 8 (E): -2.025 -0.411 ----- 1.230 0.861 ----- RESID 9 (E): 0.144 0.239 ----- -0.677 0.898 ----- RESID 10 (I): 2.179 -0.546 ----- 0.556 1.383 ----- RESID 11 (T): 1.459 0.590 ----- -0.061 -0.026 ----- RESID 12 (L): -1.549 -0.072 ----- -0.978 0.733 ----- RESID 13 (E): 0.520 0.123 ----- -0.369 -0.489 ----- RESID 14 (R): -0.847 -0.559 ----- 1.209 1.209 ----- RESID 15 (G): -0.646 ----- ----- -0.240 ----- ----- RESID 16 (N): 2.582 -0.131 ----- 0.376 -0.583 ----- RESID 17 (S): -1.422 -0.057 ----- -1.524 -0.994 ----- RESID 18 (G): -1.779 ----- ----- 0.082 ----- ----- RESID 19 (L): ----- 0.234 ----- -0.728 1.551 ----- RESID 20 (G): -0.541 ----- ----- 1.333 ----- ----- RESID 21 (F): 0.407 0.065 ----- 0.798 0.250 ----- RESID 22 (S): -1.428 1.207 ----- -1.087 -0.879 ----- RESID 23 (I): -5.512 1.139 ----- -0.663 2.988 ----- RESID 24 (A): -5.275 0.140 ----- -1.288 2.972 ----- RESID 25 (G): -2.206 ----- ----- -0.275 ----- ----- RESID 26 (G): 3.039 ----- ----- -2.005 ----- ----- RESID 27 (T): 1.544 -0.571 ----- 1.180 -1.544 ----- RESID 28 (D): -3.488 -0.181 ----- -2.715 -2.107 ----- RESID 29 (N): -0.240 -0.227 ----- 1.290 2.748 ----- RESID 30 (P): ----- -0.046 ----- 1.791 -1.224 ----- RESID 31 (H): 4.800 -0.085 ----- -1.365 -0.140 ----- RESID 32 (I): -6.091 -0.167 ----- -2.169 1.904 ----- RESID 33 (G): 4.130 ----- ----- 2.592 ----- ----- RESID 34 (D): 5.718 0.093 ----- -3.362 0.552 ----- RESID 35 (D): 2.760 -0.083 ----- -0.225 0.237 ----- RESID 36 (P): ----- -0.181 ----- 0.228 0.433 ----- RESID 37 (S): 3.467 -0.433 ----- 2.247 -1.131 ----- RESID 38 (I): 1.271 0.147 ----- -1.825 -1.239 ----- RESID 39 (F): -3.827 0.481 ----- 0.800 0.848 ----- RESID 40 (I): -3.094 0.427 ----- 0.047 0.071 ----- RESID 41 (T): -0.908 0.285 ----- -0.264 -1.928 ----- RESID 42 (K): -1.719 -0.329 ----- 1.438 1.504 ----- RESID 43 (I): 1.839 -0.121 ----- 1.650 -1.302 ----- RESID 44 (I): -0.893 -0.247 ----- 0.070 0.228 ----- RESID 45 (P): ----- -0.199 ----- -0.355 -0.495 ----- RESID 46 (G): 4.832 ----- ----- 0.549 ----- ----- RESID 47 (G): -2.430 ----- ----- 0.699 ----- ----- RESID 48 (A): -0.768 -0.255 ----- 1.091 -1.393 ----- RESID 49 (A): -0.892 -0.036 ----- 0.184 0.784 ----- RESID 50 (A): 7.691 -0.449 ----- 1.108 0.090 ----- RESID 51 (Q): -0.643 -0.405 ----- 0.506 -0.690 ----- RESID 52 (D): -0.731 -0.319 ----- 1.332 2.312 ----- RESID 53 (G): -4.575 ----- ----- 1.056 ----- ----- RESID 54 (R): 1.592 0.234 ----- 2.383 5.344 ----- RESID 55 (L): -0.622 -0.849 ----- 1.288 -1.215 ----- RESID 56 (R): -2.927 -0.132 ----- -1.695 0.815 ----- RESID 57 (V): -1.583 -0.495 ----- 0.259 -1.009 ----- RESID 58 (N): 6.198 -0.381 ----- 2.535 -1.003 ----- RESID 59 (D): 3.472 -0.060 ----- 0.384 -1.335 ----- RESID 60 (S): 2.684 1.222 ----- -4.626 2.041 ----- RESID 61 (I): 0.449 -0.366 ----- -0.060 1.247 ----- RESID 62 (L): 2.894 -0.434 ----- 0.205 -0.207 ----- RESID 63 (F): -5.801 0.310 ----- -0.848 1.712 ----- RESID 64 (V): -0.629 -0.444 ----- -0.326 0.000 ----- RESID 65 (N): -0.083 0.004 ----- -0.793 -1.551 ----- RESID 67 (V): 5.735 -0.931 ----- 3.205 -1.745 ----- RESID 68 (D): 3.136 -0.533 ----- -1.563 0.204 ----- RESID 69 (V): -0.730 0.461 ----- -3.497 -2.843 ----- RESID 70 (R): 3.802 0.199 ----- 1.688 1.010 ----- RESID 71 (E): 0.996 -0.172 ----- -1.034 -0.414 ----- RESID 72 (V): -0.280 0.205 ----- -1.439 0.427 ----- RESID 73 (T): -1.205 -0.182 ----- 0.369 0.263 ----- RESID 74 (H): 0.259 -0.352 ----- 0.444 -1.479 ----- RESID 75 (S): -2.571 -0.238 ----- 0.525 -0.201 ----- RESID 76 (A): 3.717 -0.156 ----- 1.121 -0.087 ----- RESID 77 (A): 2.866 -0.585 ----- 1.647 -1.400 ----- RESID 78 (V): -1.187 -0.535 ----- 1.038 0.012 ----- RESID 79 (E): -0.581 -0.116 ----- -0.080 -0.181 ----- RESID 80 (A): -0.536 -0.281 ----- 0.577 -1.622 ----- RESID 81 (L): -0.355 -0.502 ----- 1.563 -0.755 ----- RESID 82 (K): 4.176 -0.282 ----- 1.086 -0.214 ----- RESID 83 (E): -3.650 0.055 ----- -1.201 -0.719 ----- RESID 84 (A): -1.988 -0.103 ----- 0.026 1.801 ----- RESID 85 (G): -1.346 ----- ----- -1.609 ----- ----- RESID 86 (S): 2.923 -0.418 ----- 2.851 -0.596 ----- RESID 87 (I): -3.103 -0.215 ----- 0.380 -1.560 ----- RESID 88 (V): 5.506 -0.413 ----- 1.786 -0.502 ----- RESID 89 (R): 0.494 -0.079 ----- -0.442 -1.631 ----- RESID 90 (L): 4.615 0.074 ----- -1.057 -0.813 ----- RESID 91 (Y): 0.781 0.034 ----- 1.167 -0.498 ----- RESID 92 (V): -1.097 0.429 ----- -0.490 -0.163 ----- RESID 93 (M): -1.631 0.374 ----- -0.865 4.281 ----- RESID 94 (R): -1.764 0.166 ----- -0.671 1.971 ----- RESID 95 (R): -3.963 0.260 ----- 0.336 0.300 ----- RESID 96 (K): 2.997 0.166 ----- -1.375 0.986 ----- DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 90 Average Difference: -0.085 +/- 2.931 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 94 Average Difference: 0.071 +/- 0.402 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: 1.401 ppm Count: 94 Average Difference: -0.053 +/- 1.408 ppm DATA CS_STAT_INFO CB RMS: 1.442 ppm Count: 84 Average Difference: -0.103 +/- 1.447 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 128.629 -5.019 RESID 2 (A): HA 4.289 4.289 4.779 -0.490 RESID 2 (A): CA 52.690 52.690 51.728 0.962 RESID 2 (A): CB 19.373 19.373 20.121 -0.748 RESID 3 (M): N 119.242 119.242 121.788 -2.546 RESID 3 (M): HA 4.422 4.422 4.756 -0.334 RESID 3 (M): CA 55.333 55.333 54.676 0.657 RESID 3 (M): CB 32.744 32.744 33.793 -1.049 RESID 4 (E): N 122.309 122.309 121.741 0.568 RESID 4 (E): HA 4.300 4.300 4.628 -0.328 RESID 4 (E): CA 56.406 56.406 55.615 0.791 RESID 4 (E): CB 30.722 30.722 31.844 -1.122 RESID 5 (M): N 120.131 120.131 117.814 2.317 RESID 5 (M): HA 4.911 4.911 4.651 0.260 RESID 5 (M): CA 53.780 53.780 55.057 -1.278 RESID 5 (M): CB 34.203 34.203 33.706 0.497 RESID 6 (E): N 121.438 121.438 120.206 1.232 RESID 6 (E): HA 4.505 4.505 4.744 -0.239 RESID 6 (E): CA 54.355 54.355 55.246 -0.891 RESID 6 (E): CB 33.034 33.034 30.936 2.099 RESID 7 (Y): N 121.043 121.043 124.182 -3.139 RESID 7 (Y): HA 5.376 5.376 4.953 0.423 RESID 7 (Y): CA 56.096 56.096 57.309 -1.212 RESID 7 (Y): CB 41.311 41.311 40.162 1.149 RESID 8 (E): N 121.986 121.986 123.687 -1.701 RESID 8 (E): HA 4.386 4.386 4.810 -0.424 RESID 8 (E): CA 56.085 56.085 54.869 1.216 RESID 8 (E): CB 33.910 33.910 33.141 0.770 RESID 9 (E): N 125.727 125.727 125.656 0.071 RESID 9 (E): HA 5.138 5.138 5.019 0.119 RESID 9 (E): CA 54.805 54.805 55.597 -0.792 RESID 9 (E): CB 31.112 31.112 30.061 1.051 RESID 10 (I): N 130.210 130.210 127.644 2.566 RESID 10 (I): HA 3.943 3.943 4.464 -0.521 RESID 10 (I): CA 61.192 61.192 60.501 0.691 RESID 10 (I): CB 42.613 42.613 40.883 1.730 RESID 11 (T): N 124.067 124.067 121.838 2.229 RESID 11 (T): HA 5.212 5.212 4.723 0.489 RESID 11 (T): CA 61.750 61.750 61.458 0.292 RESID 11 (T): CB 69.466 69.466 69.951 -0.485 RESID 12 (L): N 125.136 125.136 126.552 -1.416 RESID 12 (L): HA 4.706 4.706 4.806 -0.100 RESID 12 (L): CA 52.502 52.502 52.986 -0.484 RESID 12 (L): CB 46.328 46.328 45.024 1.304 RESID 13 (E): N 121.986 121.986 122.145 -0.159 RESID 13 (E): HA 4.907 4.907 4.782 0.125 RESID 13 (E): CA 54.265 54.265 54.755 -0.490 RESID 13 (E): CB 30.279 30.279 30.461 -0.182 RESID 14 (R): N 125.922 125.922 128.460 -2.538 RESID 14 (R): HA 3.543 3.543 4.205 -0.662 RESID 14 (R): CA 58.078 58.078 56.844 1.234 RESID 14 (R): CB 31.572 31.572 30.594 0.978 RESID 15 (G): N 113.035 113.035 113.640 -0.605 RESID 15 (G): CA 44.108 44.108 44.669 -0.561 RESID 16 (N): N 120.641 120.641 117.157 3.484 RESID 16 (N): HA 4.402 4.402 4.666 -0.264 RESID 16 (N): CA 55.880 55.880 54.051 1.829 RESID 16 (N): CB 38.063 38.063 38.583 -0.520 RESID 17 (S): N 111.943 111.943 113.743 -1.800 RESID 17 (S): HA 4.598 4.598 4.609 -0.011 RESID 17 (S): CA 56.829 56.829 58.640 -1.811 RESID 17 (S): CB 63.185 63.185 64.890 -1.705 RESID 18 (G): N 108.890 108.890 110.667 -1.777 RESID 18 (G): CA 44.643 44.643 44.574 0.069 RESID 19 (L): HA 4.188 4.188 3.860 0.328 RESID 19 (L): CA 56.420 56.420 56.433 -0.013 RESID 19 (L): CB 42.169 42.169 40.915 1.254 RESID 20 (G): N 106.101 106.101 105.779 0.322 RESID 20 (G): CA 46.362 46.362 44.719 1.643 RESID 21 (F): N 117.144 117.144 116.003 1.141 RESID 21 (F): HA 5.146 5.146 5.036 0.110 RESID 21 (F): CA 56.321 56.321 56.125 0.196 RESID 21 (F): CB 40.716 40.716 41.133 -0.417 RESID 22 (S): N 113.822 113.822 115.473 -1.651 RESID 22 (S): HA 5.765 5.765 4.750 1.015 RESID 22 (S): CA 56.474 56.474 57.342 -0.868 RESID 22 (S): CB 65.095 65.095 66.455 -1.360 RESID 23 (I): N 114.674 114.674 119.499 -4.825 RESID 23 (I): HA 5.746 5.746 4.581 1.165 RESID 23 (I): CA 58.284 58.284 59.570 -1.286 RESID 23 (I): CB 42.679 42.679 39.289 3.390 RESID 24 (A): N 123.084 123.084 129.261 -6.177 RESID 24 (A): HA 5.041 5.041 4.743 0.298 RESID 24 (A): CA 49.567 49.567 51.254 -1.687 RESID 24 (A): CB 23.764 23.764 20.046 3.718 RESID 25 (G): N 106.991 106.991 108.944 -1.953 RESID 25 (G): CA 44.904 44.904 44.985 -0.081 RESID 26 (G): N 108.474 108.474 105.367 3.107 RESID 26 (G): CA 43.533 43.533 45.408 -1.875 RESID 27 (T): N 113.603 113.603 113.836 -0.233 RESID 27 (T): HA 3.844 3.844 4.390 -0.546 RESID 27 (T): CA 64.151 64.151 63.776 0.376 RESID 27 (T): CB 67.979 67.979 69.478 -1.499 RESID 28 (D): N 116.979 116.979 119.965 -2.986 RESID 28 (D): HA 4.521 4.521 4.706 -0.185 RESID 28 (D): CA 51.997 51.997 55.197 -3.200 RESID 28 (D): CB 39.198 39.198 41.204 -2.006 RESID 29 (N): N 119.889 119.889 119.844 0.045 RESID 29 (N): HA 4.877 4.877 5.247 -0.370 RESID 29 (N): CA 52.786 52.786 51.939 0.847 RESID 29 (N): CB 41.288 41.288 39.792 1.496 RESID 30 (P): HA 4.588 4.588 4.610 -0.022 RESID 30 (P): CA 64.383 64.383 62.712 1.671 RESID 30 (P): CB 31.725 31.725 32.876 -1.151 RESID 31 (H): N 122.889 122.889 119.048 3.841 RESID 31 (H): HA 4.706 4.706 4.660 0.046 RESID 31 (H): CA 56.079 56.079 57.657 -1.577 RESID 31 (H): CB 30.648 30.648 30.562 0.086 RESID 32 (I): N 115.082 115.082 119.250 -4.168 RESID 32 (I): HA 3.996 3.996 4.174 -0.178 RESID 32 (I): CA 59.065 59.065 61.043 -1.978 RESID 32 (I): CB 40.233 40.233 38.392 1.841 RESID 33 (G): N 114.196 114.196 110.227 3.969 RESID 33 (G): CA 47.208 47.208 44.564 2.644 RESID 34 (D): N 124.358 124.358 118.272 6.086 RESID 34 (D): HA 4.587 4.587 4.502 0.085 RESID 34 (D): CA 52.616 52.616 55.963 -3.347 RESID 34 (D): CB 40.651 40.651 40.384 0.267 RESID 35 (D): N 123.575 123.575 120.912 2.663 RESID 35 (D): HA 4.777 4.777 4.872 -0.095 RESID 35 (D): CA 51.535 51.535 51.111 0.424 RESID 35 (D): CB 41.908 41.908 41.883 0.026 RESID 36 (P): HA 4.494 4.494 4.628 -0.134 RESID 36 (P): CA 63.320 63.320 63.312 0.008 RESID 36 (P): CB 32.945 32.945 32.570 0.375 RESID 37 (S): N 117.452 117.452 114.329 3.123 RESID 37 (S): HA 4.077 4.077 4.606 -0.529 RESID 37 (S): CA 60.109 60.109 57.359 2.750 RESID 37 (S): CB 63.043 63.043 64.506 -1.463 RESID 38 (I): N 123.464 123.464 121.007 2.457 RESID 38 (I): HA 4.678 4.678 4.769 -0.091 RESID 38 (I): CA 57.491 57.491 58.991 -1.500 RESID 38 (I): CB 34.905 34.905 36.449 -1.544 RESID 39 (F): N 124.567 124.567 128.826 -4.259 RESID 39 (F): HA 5.342 5.342 5.014 0.328 RESID 39 (F): CA 56.573 56.573 55.562 1.011 RESID 39 (F): CB 44.095 44.095 43.584 0.511 RESID 40 (I): N 119.768 119.768 123.056 -3.288 RESID 40 (I): HA 4.601 4.601 4.243 0.358 RESID 40 (I): CA 60.296 60.296 60.095 0.201 RESID 40 (I): CB 37.033 37.033 37.389 -0.355 RESID 41 (T): N 118.591 118.591 115.268 3.323 RESID 41 (T): HA 4.530 4.530 4.256 0.274 RESID 41 (T): CA 62.101 62.101 62.061 0.040 RESID 41 (T): CB 68.728 68.728 71.026 -2.298 RESID 42 (K): N 121.511 121.511 123.558 -2.047 RESID 42 (K): HA 4.273 4.273 4.643 -0.370 RESID 42 (K): CA 56.565 56.565 55.298 1.267 RESID 42 (K): CB 36.076 36.076 34.287 1.789 RESID 43 (I): N 126.187 126.187 124.667 1.520 RESID 43 (I): HA 4.290 4.290 4.413 -0.123 RESID 43 (I): CA 59.922 59.922 58.119 1.803 RESID 43 (I): CB 38.183 38.183 39.458 -1.275 RESID 44 (I): N 128.532 128.532 129.341 -0.809 RESID 44 (I): HA 4.154 4.154 4.428 -0.274 RESID 44 (I): CA 59.019 59.019 58.794 0.225 RESID 44 (I): CB 38.216 38.216 37.970 0.246 RESID 45 (P): HA 4.181 4.181 4.369 -0.188 RESID 45 (P): CA 64.113 64.113 64.536 -0.423 RESID 45 (P): CB 31.385 31.385 31.839 -0.454 RESID 46 (G): N 111.733 111.733 106.686 5.047 RESID 46 (G): CA 45.363 45.363 44.765 0.598 RESID 47 (G): N 106.686 106.686 109.021 -2.335 RESID 47 (G): CA 44.651 44.651 43.961 0.690 RESID 48 (A): N 120.883 120.883 122.263 -1.380 RESID 48 (A): HA 4.028 4.028 4.288 -0.260 RESID 48 (A): CA 55.583 55.583 54.184 1.399 RESID 48 (A): CB 17.954 17.954 19.506 -1.552 RESID 49 (A): N 119.457 119.457 119.805 -0.348 RESID 49 (A): HA 4.178 4.178 4.163 0.015 RESID 49 (A): CA 54.808 54.808 54.585 0.223 RESID 49 (A): CB 18.874 18.874 18.342 0.532 RESID 50 (A): N 127.017 127.017 119.667 7.350 RESID 50 (A): HA 3.913 3.913 4.382 -0.469 RESID 50 (A): CA 54.904 54.904 53.611 1.293 RESID 50 (A): CB 18.788 18.788 18.810 -0.022 RESID 51 (Q): N 117.131 117.131 117.818 -0.687 RESID 51 (Q): HA 3.901 3.901 4.275 -0.374 RESID 51 (Q): CA 58.538 58.538 57.758 0.780 RESID 51 (Q): CB 28.698 28.698 29.349 -0.650 RESID 52 (D): N 118.091 118.091 118.909 -0.818 RESID 52 (D): HA 4.361 4.361 4.671 -0.310 RESID 52 (D): CA 56.900 56.900 54.998 1.902 RESID 52 (D): CB 43.711 43.711 41.676 2.035 RESID 53 (G): N 102.763 102.763 107.557 -4.794 RESID 53 (G): CA 46.365 46.365 45.182 1.183 RESID 54 (R): N 119.861 119.861 118.324 1.537 RESID 54 (R): HA 4.173 4.173 3.952 0.221 RESID 54 (R): CA 58.375 58.375 55.996 2.379 RESID 54 (R): CB 33.306 33.306 28.229 5.077 RESID 55 (L): N 120.459 120.459 121.448 -0.989 RESID 55 (L): HA 3.768 3.768 4.792 -1.024 RESID 55 (L): CA 55.238 55.238 53.567 1.671 RESID 55 (L): CB 43.340 43.340 44.978 -1.638 RESID 56 (R): N 122.213 122.213 125.235 -3.022 RESID 56 (R): HA 4.440 4.440 4.697 -0.257 RESID 56 (R): CA 53.209 53.209 54.851 -1.642 RESID 56 (R): CB 32.830 32.830 31.578 1.252 RESID 57 (V): N 120.461 120.461 116.864 3.597 RESID 57 (V): HA 3.152 3.152 3.678 -0.526 RESID 57 (V): CA 65.524 65.524 64.574 0.950 RESID 57 (V): CB 31.161 31.161 31.546 -0.385 RESID 58 (N): N 120.800 120.800 115.043 5.757 RESID 58 (N): HA 4.290 4.290 4.741 -0.451 RESID 58 (N): CA 56.348 56.348 53.651 2.696 RESID 58 (N): CB 36.993 36.993 38.426 -1.433 RESID 59 (D): N 122.628 122.628 118.695 3.933 RESID 59 (D): HA 4.553 4.553 4.531 0.022 RESID 59 (D): CA 56.411 56.411 56.052 0.359 RESID 59 (D): CB 40.700 40.700 41.824 -1.124 RESID 60 (S): N 115.152 115.152 112.769 2.383 RESID 60 (S): HA 5.391 5.391 4.137 1.254 RESID 60 (S): CA 55.105 55.105 59.209 -4.104 RESID 60 (S): CB 65.259 65.259 62.970 2.289 RESID 61 (I): N 123.216 123.216 125.213 -1.997 RESID 61 (I): HA 3.908 3.908 4.280 -0.372 RESID 61 (I): CA 61.464 61.464 61.531 -0.066 RESID 61 (I): CB 39.078 39.078 37.948 1.130 RESID 62 (L): N 126.711 126.711 123.500 3.211 RESID 62 (L): HA 4.200 4.200 4.645 -0.445 RESID 62 (L): CA 56.647 56.647 56.038 0.609 RESID 62 (L): CB 43.130 43.130 43.380 -0.250 RESID 63 (F): N 111.486 111.486 117.747 -6.261 RESID 63 (F): HA 5.443 5.443 5.332 0.111 RESID 63 (F): CA 56.125 56.125 57.062 -0.937 RESID 63 (F): CB 44.235 44.235 42.197 2.038 RESID 64 (V): N 120.758 120.758 122.482 -1.724 RESID 64 (V): HA 4.309 4.309 4.545 -0.236 RESID 64 (V): CA 60.564 60.564 60.946 -0.382 RESID 64 (V): CB 33.036 33.036 34.202 -1.166 RESID 65 (N): N 126.150 126.150 126.519 -0.369 RESID 65 (N): HA 4.225 4.225 4.403 -0.178 RESID 65 (N): CA 56.045 56.045 54.796 1.249 RESID 65 (N): CB 36.248 36.248 38.446 -2.197 RESID 67 (V): N 124.346 124.346 116.317 8.029 RESID 67 (V): HA 3.817 3.817 4.446 -0.629 RESID 67 (V): CA 63.442 63.442 61.115 2.327 RESID 67 (V): CB 32.045 32.045 34.331 -2.287 RESID 68 (D): N 127.980 127.980 124.272 3.708 RESID 68 (D): HA 3.971 3.971 4.293 -0.322 RESID 68 (D): CA 53.085 53.085 53.740 -0.655 RESID 68 (D): CB 41.169 41.169 39.481 1.688 RESID 69 (V): N 120.432 120.432 116.485 3.947 RESID 69 (V): HA 4.637 4.637 4.103 0.534 RESID 69 (V): CA 58.985 58.985 62.509 -3.524 RESID 69 (V): CB 29.893 29.893 32.133 -2.240 RESID 70 (R): N 122.630 122.630 119.988 2.642 RESID 70 (R): HA 4.132 4.132 3.894 0.238 RESID 70 (R): CA 59.768 59.768 58.556 1.212 RESID 70 (R): CB 30.571 30.571 30.182 0.389 RESID 71 (E): N 120.164 120.164 118.074 2.090 RESID 71 (E): HA 4.293 4.293 4.511 -0.218 RESID 71 (E): CA 54.654 54.654 55.801 -1.147 RESID 71 (E): CB 30.330 30.330 30.865 -0.535 RESID 72 (V): N 118.241 118.241 119.217 -0.976 RESID 72 (V): HA 4.804 4.804 4.552 0.252 RESID 72 (V): CA 58.348 58.348 59.553 -1.205 RESID 72 (V): CB 35.987 35.987 35.393 0.594 RESID 73 (T): N 109.907 109.907 110.304 -0.397 RESID 73 (T): HA 4.311 4.311 4.595 -0.284 RESID 73 (T): CA 61.446 61.446 61.318 0.128 RESID 73 (T): CB 70.324 70.324 70.661 -0.337 RESID 74 (H): N 122.235 122.235 120.247 1.988 RESID 74 (H): HA 3.882 3.882 4.136 -0.254 RESID 74 (H): CA 61.669 61.669 59.880 1.788 RESID 74 (H): CB 28.523 28.523 28.730 -0.207 RESID 75 (S): N 111.076 111.076 115.796 -4.720 RESID 75 (S): HA 3.962 3.962 4.109 -0.147 RESID 75 (S): CA 61.889 61.889 60.176 1.713 RESID 75 (S): CB 62.708 62.708 62.523 0.185 RESID 76 (A): N 125.241 125.241 121.726 3.515 RESID 76 (A): HA 4.064 4.064 4.291 -0.227 RESID 76 (A): CA 54.996 54.996 53.763 1.234 RESID 76 (A): CB 18.362 18.362 18.582 -0.220 RESID 77 (A): N 123.063 123.063 120.135 2.928 RESID 77 (A): HA 3.800 3.800 4.141 -0.341 RESID 77 (A): CA 55.484 55.484 53.970 1.514 RESID 77 (A): CB 17.982 17.982 19.328 -1.346 RESID 78 (V): N 117.348 117.348 118.563 -1.215 RESID 78 (V): HA 3.116 3.116 3.680 -0.564 RESID 78 (V): CA 67.295 67.295 66.355 0.940 RESID 78 (V): CB 31.696 31.696 31.711 -0.015 RESID 79 (E): N 119.021 119.021 120.420 -1.399 RESID 79 (E): HA 3.872 3.872 3.993 -0.121 RESID 79 (E): CA 59.240 59.240 59.104 0.136 RESID 79 (E): CB 29.089 29.089 29.122 -0.033 RESID 80 (A): N 120.115 120.115 120.267 -0.152 RESID 80 (A): HA 3.968 3.968 4.316 -0.348 RESID 80 (A): CA 54.713 54.713 53.642 1.071 RESID 80 (A): CB 17.056 17.056 18.881 -1.825 RESID 81 (L): N 116.561 116.561 117.277 -0.716 RESID 81 (L): HA 3.801 3.801 4.285 -0.484 RESID 81 (L): CA 58.295 58.295 56.809 1.486 RESID 81 (L): CB 41.622 41.622 42.455 -0.833 RESID 82 (K): N 121.600 121.600 118.001 3.599 RESID 82 (K): HA 3.964 3.964 4.237 -0.273 RESID 82 (K): CA 59.850 59.850 58.530 1.320 RESID 82 (K): CB 32.862 32.862 32.987 -0.125 RESID 83 (E): N 115.395 115.395 118.821 -3.426 RESID 83 (E): HA 4.309 4.309 4.193 0.116 RESID 83 (E): CA 56.126 56.126 58.174 -2.048 RESID 83 (E): CB 28.854 28.854 29.358 -0.504 RESID 84 (A): N 119.693 119.693 120.929 -1.236 RESID 84 (A): HA 4.115 4.115 4.284 -0.169 RESID 84 (A): CA 53.396 53.396 53.340 0.056 RESID 84 (A): CB 20.526 20.526 18.724 1.802 RESID 85 (G): N 104.439 104.439 105.443 -1.004 RESID 85 (G): CA 43.766 43.766 46.464 -2.698 RESID 86 (S): N 115.110 115.110 114.765 0.345 RESID 86 (S): HA 4.129 4.129 4.673 -0.544 RESID 86 (S): CA 61.282 61.282 59.261 2.021 RESID 86 (S): CB 63.430 63.430 64.486 -1.056 RESID 87 (I): N 120.535 120.535 124.171 -3.636 RESID 87 (I): HA 4.643 4.643 4.786 -0.143 RESID 87 (I): CA 59.954 59.954 59.549 0.405 RESID 87 (I): CB 38.233 38.233 38.786 -0.553 RESID 88 (V): N 127.851 127.851 122.272 5.579 RESID 88 (V): HA 4.258 4.258 4.728 -0.470 RESID 88 (V): CA 61.734 61.734 59.975 1.759 RESID 88 (V): CB 34.214 34.214 34.961 -0.747 RESID 89 (R): N 127.712 127.712 126.094 1.618 RESID 89 (R): HA 4.791 4.791 4.937 -0.146 RESID 89 (R): CA 54.776 54.776 54.352 0.424 RESID 89 (R): CB 30.802 30.802 30.638 0.164 RESID 90 (L): N 127.483 127.483 122.104 5.379 RESID 90 (L): HA 5.131 5.131 4.998 0.133 RESID 90 (L): CA 52.914 52.914 53.814 -0.900 RESID 90 (L): CB 44.107 44.107 44.039 0.068 RESID 91 (Y): N 125.830 125.830 125.139 0.691 RESID 91 (Y): HA 5.349 5.349 5.309 0.040 RESID 91 (Y): CA 56.951 56.951 55.743 1.208 RESID 91 (Y): CB 40.246 40.246 40.757 -0.511 RESID 92 (V): N 121.091 121.091 122.330 -1.239 RESID 92 (V): HA 5.474 5.474 4.981 0.493 RESID 92 (V): CA 58.412 58.412 58.802 -0.390 RESID 92 (V): CB 35.357 35.357 35.224 0.133 RESID 93 (M): N 118.712 118.712 119.211 -0.499 RESID 93 (M): HA 5.103 5.103 4.713 0.390 RESID 93 (M): CA 53.151 53.151 54.752 -1.601 RESID 93 (M): CB 36.981 36.981 34.632 2.349 RESID 94 (R): N 122.359 122.359 122.592 -0.233 RESID 94 (R): HA 4.840 4.840 4.760 0.080 RESID 94 (R): CA 54.005 54.005 54.240 -0.235 RESID 94 (R): CB 34.135 34.135 34.301 -0.166 RESID 95 (R): N 120.747 120.747 123.010 -2.263 RESID 95 (R): HA 4.616 4.616 4.301 0.315 RESID 95 (R): CA 55.548 55.548 55.808 -0.260 RESID 95 (R): CB 30.811 30.811 31.063 -0.252 RESID 96 (K): N 125.436 125.436 124.641 0.795 RESID 96 (K): HA 4.364 4.364 4.286 0.078 RESID 96 (K): CA 54.511 54.511 55.390 -0.879 RESID 96 (K): CB 32.775 32.775 31.668 1.107 N HA C CA CB H RESID 3 (M): -2.546 -0.334 ----- 0.657 -1.049 ----- RESID 4 (E): 0.568 -0.328 ----- 0.791 -1.122 ----- RESID 5 (M): 2.317 0.260 ----- -1.278 0.497 ----- RESID 6 (E): 1.232 -0.239 ----- -0.891 2.099 ----- RESID 7 (Y): -3.139 0.423 ----- -1.212 1.149 ----- RESID 8 (E): -1.701 -0.424 ----- 1.216 0.770 ----- RESID 9 (E): 0.071 0.119 ----- -0.792 1.051 ----- RESID 10 (I): 2.566 -0.521 ----- 0.691 1.730 ----- RESID 11 (T): 2.229 0.489 ----- 0.292 -0.485 ----- RESID 12 (L): -1.416 -0.100 ----- -0.484 1.304 ----- RESID 13 (E): -0.159 0.125 ----- -0.490 -0.182 ----- RESID 14 (R): -2.538 -0.662 ----- 1.234 0.978 ----- RESID 15 (G): -0.605 ----- ----- -0.561 ----- ----- RESID 16 (N): 3.484 -0.264 ----- 1.829 -0.520 ----- RESID 17 (S): -1.800 -0.011 ----- -1.811 -1.705 ----- RESID 18 (G): -1.777 ----- ----- 0.069 ----- ----- RESID 19 (L): ----- 0.328 ----- -0.013 1.254 ----- RESID 20 (G): 0.322 ----- ----- 1.643 ----- ----- RESID 21 (F): 1.141 0.110 ----- 0.196 -0.417 ----- RESID 22 (S): -1.651 1.015 ----- -0.868 -1.360 ----- RESID 23 (I): -4.825 1.165 ----- -1.286 3.390 ----- RESID 24 (A): -6.177 0.298 ----- -1.687 3.718 ----- RESID 25 (G): -1.953 ----- ----- -0.081 ----- ----- RESID 26 (G): 3.107 ----- ----- -1.875 ----- ----- RESID 27 (T): -0.233 -0.546 ----- 0.376 -1.499 ----- RESID 28 (D): -2.986 -0.185 ----- -3.200 -2.006 ----- RESID 29 (N): 0.045 -0.370 ----- 0.847 1.496 ----- RESID 30 (P): ----- -0.022 ----- 1.671 -1.151 ----- RESID 31 (H): 3.841 0.046 ----- -1.577 0.086 ----- RESID 32 (I): -4.168 -0.178 ----- -1.978 1.841 ----- RESID 33 (G): 3.969 ----- ----- 2.644 ----- ----- RESID 34 (D): 6.086 0.085 ----- -3.347 0.267 ----- RESID 35 (D): 2.663 -0.095 ----- 0.424 0.026 ----- RESID 36 (P): ----- -0.134 ----- 0.008 0.375 ----- RESID 37 (S): 3.123 -0.529 ----- 2.750 -1.463 ----- RESID 38 (I): 2.457 -0.091 ----- -1.500 -1.544 ----- RESID 39 (F): -4.259 0.328 ----- 1.011 0.511 ----- RESID 40 (I): -3.288 0.358 ----- 0.201 -0.355 ----- RESID 41 (T): 3.323 0.274 ----- 0.040 -2.298 ----- RESID 42 (K): -2.047 -0.370 ----- 1.267 1.789 ----- RESID 43 (I): 1.520 -0.123 ----- 1.803 -1.275 ----- RESID 44 (I): -0.809 -0.274 ----- 0.225 0.246 ----- RESID 45 (P): ----- -0.188 ----- -0.423 -0.454 ----- RESID 46 (G): 5.047 ----- ----- 0.598 ----- ----- RESID 47 (G): -2.335 ----- ----- 0.690 ----- ----- RESID 48 (A): -1.380 -0.260 ----- 1.399 -1.552 ----- RESID 49 (A): -0.348 0.015 ----- 0.223 0.532 ----- RESID 50 (A): 7.350 -0.469 ----- 1.293 -0.022 ----- RESID 51 (Q): -0.687 -0.374 ----- 0.780 -0.650 ----- RESID 52 (D): -0.818 -0.310 ----- 1.902 2.035 ----- RESID 53 (G): -4.794 ----- ----- 1.183 ----- ----- RESID 54 (R): 1.537 0.221 ----- 2.379 5.077 ----- RESID 55 (L): -0.989 -1.024 ----- 1.671 -1.638 ----- RESID 56 (R): -3.022 -0.257 ----- -1.642 1.252 ----- RESID 57 (V): 3.597 -0.526 ----- 0.950 -0.385 ----- RESID 58 (N): 5.757 -0.451 ----- 2.696 -1.433 ----- RESID 59 (D): 3.933 0.022 ----- 0.359 -1.124 ----- RESID 60 (S): 2.383 1.254 ----- -4.104 2.289 ----- RESID 61 (I): -1.997 -0.372 ----- -0.066 1.130 ----- RESID 62 (L): 3.211 -0.445 ----- 0.609 -0.250 ----- RESID 63 (F): -6.261 0.111 ----- -0.937 2.038 ----- RESID 64 (V): -1.724 -0.236 ----- -0.382 -1.166 ----- RESID 65 (N): -0.369 -0.178 ----- 1.249 -2.197 ----- RESID 67 (V): 8.029 -0.629 ----- 2.327 -2.287 ----- RESID 68 (D): 3.708 -0.322 ----- -0.655 1.688 ----- RESID 69 (V): 3.947 0.534 ----- -3.524 -2.240 ----- RESID 70 (R): 2.642 0.238 ----- 1.212 0.389 ----- RESID 71 (E): 2.090 -0.218 ----- -1.147 -0.535 ----- RESID 72 (V): -0.976 0.252 ----- -1.205 0.594 ----- RESID 73 (T): -0.397 -0.284 ----- 0.128 -0.337 ----- RESID 74 (H): 1.988 -0.254 ----- 1.788 -0.207 ----- RESID 75 (S): -4.720 -0.147 ----- 1.713 0.185 ----- RESID 76 (A): 3.515 -0.227 ----- 1.234 -0.220 ----- RESID 77 (A): 2.928 -0.341 ----- 1.514 -1.346 ----- RESID 78 (V): -1.215 -0.564 ----- 0.940 -0.015 ----- RESID 79 (E): -1.399 -0.121 ----- 0.136 -0.033 ----- RESID 80 (A): -0.152 -0.348 ----- 1.071 -1.825 ----- RESID 81 (L): -0.716 -0.484 ----- 1.486 -0.833 ----- RESID 82 (K): 3.599 -0.273 ----- 1.320 -0.125 ----- RESID 83 (E): -3.426 0.116 ----- -2.048 -0.504 ----- RESID 84 (A): -1.236 -0.169 ----- 0.056 1.802 ----- RESID 85 (G): -1.004 ----- ----- -2.698 ----- ----- RESID 86 (S): 0.345 -0.544 ----- 2.021 -1.056 ----- RESID 87 (I): -3.636 -0.143 ----- 0.405 -0.553 ----- RESID 88 (V): 5.579 -0.470 ----- 1.759 -0.747 ----- RESID 89 (R): 1.618 -0.146 ----- 0.424 0.164 ----- RESID 90 (L): 5.379 0.133 ----- -0.900 0.068 ----- RESID 91 (Y): 0.691 0.040 ----- 1.208 -0.511 ----- RESID 92 (V): -1.239 0.493 ----- -0.390 0.133 ----- RESID 93 (M): -0.499 0.390 ----- -1.601 2.349 ----- RESID 94 (R): -0.233 0.080 ----- -0.235 -0.166 ----- RESID 95 (R): -2.263 0.315 ----- -0.260 -0.252 ----- RESID 96 (K): 0.795 0.078 ----- -0.879 1.107 ----- DATA CS_STAT_INFO N RMS: 3.072 ppm Count: 90 Average Difference: -0.253 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 94 Average Difference: 0.077 +/- 0.393 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: 1.445 ppm Count: 94 Average Difference: -0.144 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 84 Average Difference: -0.042 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 123.554 0.056 RESID 2 (A): HA 4.289 4.289 4.866 -0.577 RESID 2 (A): CA 52.690 52.690 51.590 1.100 RESID 2 (A): CB 19.373 19.373 19.620 -0.248 RESID 3 (M): N 119.242 119.242 121.544 -2.302 RESID 3 (M): HA 4.422 4.422 4.883 -0.461 RESID 3 (M): CA 55.333 55.333 54.921 0.412 RESID 3 (M): CB 32.744 32.744 34.141 -1.397 RESID 4 (E): N 122.309 122.309 119.401 2.908 RESID 4 (E): HA 4.300 4.300 4.602 -0.302 RESID 4 (E): CA 56.406 56.406 55.297 1.109 RESID 4 (E): CB 30.722 30.722 31.537 -0.815 RESID 5 (M): N 120.131 120.131 118.457 1.674 RESID 5 (M): HA 4.911 4.911 4.442 0.469 RESID 5 (M): CA 53.780 53.780 55.706 -1.926 RESID 5 (M): CB 34.203 34.203 33.249 0.954 RESID 6 (E): N 121.438 121.438 120.772 0.666 RESID 6 (E): HA 4.505 4.505 4.745 -0.240 RESID 6 (E): CA 54.355 54.355 55.169 -0.814 RESID 6 (E): CB 33.034 33.034 30.882 2.152 RESID 7 (Y): N 121.043 121.043 123.989 -2.946 RESID 7 (Y): HA 5.376 5.376 5.018 0.358 RESID 7 (Y): CA 56.096 56.096 57.263 -1.167 RESID 7 (Y): CB 41.311 41.311 40.138 1.173 RESID 8 (E): N 121.986 121.986 123.699 -1.713 RESID 8 (E): HA 4.386 4.386 4.784 -0.398 RESID 8 (E): CA 56.085 56.085 54.663 1.422 RESID 8 (E): CB 33.910 33.910 33.098 0.812 RESID 9 (E): N 125.727 125.727 125.345 0.382 RESID 9 (E): HA 5.138 5.138 4.988 0.150 RESID 9 (E): CA 54.805 54.805 55.542 -0.737 RESID 9 (E): CB 31.112 31.112 29.980 1.132 RESID 10 (I): N 130.210 130.210 127.884 2.326 RESID 10 (I): HA 3.943 3.943 4.495 -0.552 RESID 10 (I): CA 61.192 61.192 60.633 0.559 RESID 10 (I): CB 42.613 42.613 41.020 1.593 RESID 11 (T): N 124.067 124.067 122.838 1.229 RESID 11 (T): HA 5.212 5.212 4.661 0.551 RESID 11 (T): CA 61.750 61.750 61.705 0.045 RESID 11 (T): CB 69.466 69.466 69.822 -0.356 RESID 12 (L): N 125.136 125.136 126.430 -1.294 RESID 12 (L): HA 4.706 4.706 4.790 -0.084 RESID 12 (L): CA 52.502 52.502 53.374 -0.873 RESID 12 (L): CB 46.328 46.328 45.282 1.046 RESID 13 (E): N 121.986 121.986 121.323 0.663 RESID 13 (E): HA 4.907 4.907 4.934 -0.027 RESID 13 (E): CA 54.265 54.265 55.089 -0.824 RESID 13 (E): CB 30.279 30.279 30.963 -0.684 RESID 14 (R): N 125.922 125.922 127.434 -1.512 RESID 14 (R): HA 3.543 3.543 4.140 -0.597 RESID 14 (R): CA 58.078 58.078 56.768 1.310 RESID 14 (R): CB 31.572 31.572 30.558 1.014 RESID 15 (G): N 113.035 113.035 113.733 -0.698 RESID 15 (G): CA 44.108 44.108 44.439 -0.331 RESID 16 (N): N 120.641 120.641 117.842 2.799 RESID 16 (N): HA 4.402 4.402 4.529 -0.127 RESID 16 (N): CA 55.880 55.880 55.127 0.753 RESID 16 (N): CB 38.063 38.063 38.534 -0.471 RESID 17 (S): N 111.943 111.943 114.173 -2.230 RESID 17 (S): HA 4.598 4.598 4.546 0.052 RESID 17 (S): CA 56.829 56.829 58.285 -1.456 RESID 17 (S): CB 63.185 63.185 64.593 -1.408 RESID 18 (G): N 108.890 108.890 110.480 -1.590 RESID 18 (G): CA 44.643 44.643 44.621 0.022 RESID 19 (L): HA 4.188 4.188 3.815 0.373 RESID 19 (L): CA 56.420 56.420 57.508 -1.088 RESID 19 (L): CB 42.169 42.169 40.473 1.696 RESID 20 (G): N 106.101 106.101 106.760 -0.659 RESID 20 (G): CA 46.362 46.362 44.978 1.384 RESID 21 (F): N 117.144 117.144 120.255 -3.111 RESID 21 (F): HA 5.146 5.146 4.479 0.667 RESID 21 (F): CA 56.321 56.321 57.452 -1.131 RESID 21 (F): CB 40.716 40.716 39.500 1.216 RESID 22 (S): N 113.822 113.822 116.414 -2.592 RESID 22 (S): HA 5.765 5.765 4.628 1.137 RESID 22 (S): CA 56.474 56.474 57.642 -1.168 RESID 22 (S): CB 65.095 65.095 65.599 -0.504 RESID 23 (I): N 114.674 114.674 120.929 -6.255 RESID 23 (I): HA 5.746 5.746 4.581 1.165 RESID 23 (I): CA 58.284 58.284 59.246 -0.962 RESID 23 (I): CB 42.679 42.679 38.926 3.753 RESID 24 (A): N 123.084 123.084 129.002 -5.918 RESID 24 (A): HA 5.041 5.041 4.729 0.312 RESID 24 (A): CA 49.567 49.567 51.057 -1.490 RESID 24 (A): CB 23.764 23.764 20.076 3.688 RESID 25 (G): N 106.991 106.991 108.863 -1.872 RESID 25 (G): CA 44.904 44.904 44.440 0.464 RESID 26 (G): N 108.474 108.474 105.678 2.796 RESID 26 (G): CA 43.533 43.533 45.468 -1.935 RESID 27 (T): N 113.603 113.603 113.384 0.219 RESID 27 (T): HA 3.844 3.844 4.361 -0.517 RESID 27 (T): CA 64.151 64.151 63.867 0.284 RESID 27 (T): CB 67.979 67.979 69.511 -1.532 RESID 28 (D): N 116.979 116.979 120.392 -3.413 RESID 28 (D): HA 4.521 4.521 4.657 -0.136 RESID 28 (D): CA 51.997 51.997 54.928 -2.932 RESID 28 (D): CB 39.198 39.198 41.127 -1.929 RESID 29 (N): N 119.889 119.889 120.457 -0.568 RESID 29 (N): HA 4.877 4.877 5.275 -0.398 RESID 29 (N): CA 52.786 52.786 51.600 1.186 RESID 29 (N): CB 41.288 41.288 39.544 1.744 RESID 30 (P): HA 4.588 4.588 4.564 0.024 RESID 30 (P): CA 64.383 64.383 62.719 1.664 RESID 30 (P): CB 31.725 31.725 32.959 -1.234 RESID 31 (H): N 122.889 122.889 118.069 4.820 RESID 31 (H): HA 4.706 4.706 4.722 -0.016 RESID 31 (H): CA 56.079 56.079 57.116 -1.037 RESID 31 (H): CB 30.648 30.648 30.549 0.099 RESID 32 (I): N 115.082 115.082 118.689 -3.607 RESID 32 (I): HA 3.996 3.996 4.544 -0.548 RESID 32 (I): CA 59.065 59.065 62.273 -3.208 RESID 32 (I): CB 40.233 40.233 40.179 0.054 RESID 33 (G): N 114.196 114.196 109.295 4.901 RESID 33 (G): CA 47.208 47.208 44.901 2.307 RESID 34 (D): N 124.358 124.358 118.797 5.561 RESID 34 (D): HA 4.587 4.587 4.483 0.104 RESID 34 (D): CA 52.616 52.616 56.156 -3.540 RESID 34 (D): CB 40.651 40.651 40.500 0.151 RESID 35 (D): N 123.575 123.575 120.860 2.715 RESID 35 (D): HA 4.777 4.777 4.860 -0.083 RESID 35 (D): CA 51.535 51.535 51.103 0.432 RESID 35 (D): CB 41.908 41.908 42.235 -0.327 RESID 36 (P): HA 4.494 4.494 4.620 -0.126 RESID 36 (P): CA 63.320 63.320 63.073 0.247 RESID 36 (P): CB 32.945 32.945 32.619 0.326 RESID 37 (S): N 117.452 117.452 113.567 3.885 RESID 37 (S): HA 4.077 4.077 4.606 -0.529 RESID 37 (S): CA 60.109 60.109 57.402 2.707 RESID 37 (S): CB 63.043 63.043 64.309 -1.266 RESID 38 (I): N 123.464 123.464 123.451 0.013 RESID 38 (I): HA 4.678 4.678 4.681 -0.003 RESID 38 (I): CA 57.491 57.491 58.900 -1.409 RESID 38 (I): CB 34.905 34.905 35.906 -1.000 RESID 39 (F): N 124.567 124.567 128.513 -3.946 RESID 39 (F): HA 5.342 5.342 4.873 0.469 RESID 39 (F): CA 56.573 56.573 55.766 0.807 RESID 39 (F): CB 44.095 44.095 43.322 0.773 RESID 40 (I): N 119.768 119.768 123.726 -3.958 RESID 40 (I): HA 4.601 4.601 4.215 0.386 RESID 40 (I): CA 60.296 60.296 60.142 0.153 RESID 40 (I): CB 37.033 37.033 37.371 -0.338 RESID 41 (T): N 118.591 118.591 114.295 4.296 RESID 41 (T): HA 4.530 4.530 4.285 0.245 RESID 41 (T): CA 62.101 62.101 61.660 0.441 RESID 41 (T): CB 68.728 68.728 71.057 -2.329 RESID 42 (K): N 121.511 121.511 123.337 -1.826 RESID 42 (K): HA 4.273 4.273 4.606 -0.333 RESID 42 (K): CA 56.565 56.565 55.200 1.365 RESID 42 (K): CB 36.076 36.076 33.771 2.305 RESID 43 (I): N 126.187 126.187 125.569 0.618 RESID 43 (I): HA 4.290 4.290 4.383 -0.093 RESID 43 (I): CA 59.922 59.922 59.351 0.571 RESID 43 (I): CB 38.183 38.183 39.947 -1.764 RESID 44 (I): N 128.532 128.532 128.565 -0.033 RESID 44 (I): HA 4.154 4.154 4.424 -0.270 RESID 44 (I): CA 59.019 59.019 58.360 0.659 RESID 44 (I): CB 38.216 38.216 37.827 0.389 RESID 45 (P): HA 4.181 4.181 4.391 -0.210 RESID 45 (P): CA 64.113 64.113 64.311 -0.198 RESID 45 (P): CB 31.385 31.385 31.911 -0.526 RESID 46 (G): N 111.733 111.733 106.738 4.995 RESID 46 (G): CA 45.363 45.363 44.793 0.570 RESID 47 (G): N 106.686 106.686 109.201 -2.515 RESID 47 (G): CA 44.651 44.651 43.906 0.745 RESID 48 (A): N 120.883 120.883 121.688 -0.805 RESID 48 (A): HA 4.028 4.028 4.351 -0.323 RESID 48 (A): CA 55.583 55.583 54.496 1.087 RESID 48 (A): CB 17.954 17.954 19.477 -1.523 RESID 49 (A): N 119.457 119.457 119.792 -0.335 RESID 49 (A): HA 4.178 4.178 4.096 0.082 RESID 49 (A): CA 54.808 54.808 54.369 0.439 RESID 49 (A): CB 18.874 18.874 18.010 0.864 RESID 50 (A): N 127.017 127.017 119.304 7.713 RESID 50 (A): HA 3.913 3.913 4.356 -0.443 RESID 50 (A): CA 54.904 54.904 53.476 1.428 RESID 50 (A): CB 18.788 18.788 18.818 -0.030 RESID 51 (Q): N 117.131 117.131 117.770 -0.639 RESID 51 (Q): HA 3.901 3.901 4.260 -0.359 RESID 51 (Q): CA 58.538 58.538 57.782 0.756 RESID 51 (Q): CB 28.698 28.698 29.334 -0.636 RESID 52 (D): N 118.091 118.091 118.876 -0.785 RESID 52 (D): HA 4.361 4.361 4.664 -0.303 RESID 52 (D): CA 56.900 56.900 54.986 1.914 RESID 52 (D): CB 43.711 43.711 41.673 2.038 RESID 53 (G): N 102.763 102.763 107.527 -4.764 RESID 53 (G): CA 46.365 46.365 45.213 1.152 RESID 54 (R): N 119.861 119.861 118.328 1.533 RESID 54 (R): HA 4.173 4.173 3.952 0.221 RESID 54 (R): CA 58.375 58.375 55.964 2.411 RESID 54 (R): CB 33.306 33.306 28.174 5.132 RESID 55 (L): N 120.459 120.459 121.305 -0.846 RESID 55 (L): HA 3.768 3.768 4.652 -0.884 RESID 55 (L): CA 55.238 55.238 53.982 1.256 RESID 55 (L): CB 43.340 43.340 44.131 -0.791 RESID 56 (R): N 122.213 122.213 125.248 -3.035 RESID 56 (R): HA 4.440 4.440 4.563 -0.123 RESID 56 (R): CA 53.209 53.209 54.971 -1.762 RESID 56 (R): CB 32.830 32.830 32.081 0.749 RESID 57 (V): N 120.461 120.461 122.848 -2.387 RESID 57 (V): HA 3.152 3.152 3.715 -0.563 RESID 57 (V): CA 65.524 65.524 65.324 0.200 RESID 57 (V): CB 31.161 31.161 31.995 -0.834 RESID 58 (N): N 120.800 120.800 111.653 9.147 RESID 58 (N): HA 4.290 4.290 4.651 -0.361 RESID 58 (N): CA 56.348 56.348 53.910 2.438 RESID 58 (N): CB 36.993 36.993 37.668 -0.675 RESID 59 (D): N 122.628 122.628 120.316 2.312 RESID 59 (D): HA 4.553 4.553 4.685 -0.132 RESID 59 (D): CA 56.411 56.411 55.996 0.415 RESID 59 (D): CB 40.700 40.700 42.302 -1.602 RESID 60 (S): N 115.152 115.152 113.357 1.795 RESID 60 (S): HA 5.391 5.391 4.120 1.271 RESID 60 (S): CA 55.105 55.105 58.722 -3.617 RESID 60 (S): CB 65.259 65.259 63.458 1.801 RESID 61 (I): N 123.216 123.216 123.587 -0.371 RESID 61 (I): HA 3.908 3.908 4.220 -0.312 RESID 61 (I): CA 61.464 61.464 61.903 -0.439 RESID 61 (I): CB 39.078 39.078 38.080 0.998 RESID 62 (L): N 126.711 126.711 125.052 1.659 RESID 62 (L): HA 4.200 4.200 4.585 -0.385 RESID 62 (L): CA 56.647 56.647 56.243 0.404 RESID 62 (L): CB 43.130 43.130 43.289 -0.159 RESID 63 (F): N 111.486 111.486 117.206 -5.720 RESID 63 (F): HA 5.443 5.443 5.184 0.259 RESID 63 (F): CA 56.125 56.125 56.947 -0.822 RESID 63 (F): CB 44.235 44.235 42.801 1.434 RESID 64 (V): N 120.758 120.758 116.727 4.031 RESID 64 (V): HA 4.309 4.309 4.743 -0.434 RESID 64 (V): CA 60.564 60.564 60.194 0.370 RESID 64 (V): CB 33.036 33.036 33.483 -0.447 RESID 65 (N): N 126.150 126.150 122.426 3.724 RESID 65 (N): HA 4.225 4.225 4.310 -0.085 RESID 65 (N): CA 56.045 56.045 55.380 0.664 RESID 65 (N): CB 36.248 36.248 38.033 -1.785 RESID 67 (V): N 124.346 124.346 115.789 8.557 RESID 67 (V): HA 3.817 3.817 4.523 -0.706 RESID 67 (V): CA 63.442 63.442 60.720 2.722 RESID 67 (V): CB 32.045 32.045 33.874 -1.829 RESID 68 (D): N 127.980 127.980 123.115 4.865 RESID 68 (D): HA 3.971 3.971 4.241 -0.270 RESID 68 (D): CA 53.085 53.085 54.173 -1.088 RESID 68 (D): CB 41.169 41.169 40.194 0.975 RESID 69 (V): N 120.432 120.432 122.410 -1.978 RESID 69 (V): HA 4.637 4.637 3.998 0.639 RESID 69 (V): CA 58.985 58.985 61.760 -2.775 RESID 69 (V): CB 29.893 29.893 32.290 -2.397 RESID 70 (R): N 122.630 122.630 119.521 3.109 RESID 70 (R): HA 4.132 4.132 4.050 0.082 RESID 70 (R): CA 59.768 59.768 57.904 1.865 RESID 70 (R): CB 30.571 30.571 30.235 0.336 RESID 71 (E): N 120.164 120.164 118.060 2.104 RESID 71 (E): HA 4.293 4.293 4.483 -0.190 RESID 71 (E): CA 54.654 54.654 55.946 -1.292 RESID 71 (E): CB 30.330 30.330 30.422 -0.091 RESID 72 (V): N 118.241 118.241 118.650 -0.409 RESID 72 (V): HA 4.804 4.804 4.612 0.192 RESID 72 (V): CA 58.348 58.348 59.325 -0.977 RESID 72 (V): CB 35.987 35.987 35.267 0.720 RESID 73 (T): N 109.907 109.907 110.407 -0.500 RESID 73 (T): HA 4.311 4.311 4.618 -0.307 RESID 73 (T): CA 61.446 61.446 61.520 -0.074 RESID 73 (T): CB 70.324 70.324 70.739 -0.415 RESID 74 (H): N 122.235 122.235 119.868 2.367 RESID 74 (H): HA 3.882 3.882 4.132 -0.250 RESID 74 (H): CA 61.669 61.669 60.226 1.443 RESID 74 (H): CB 28.523 28.523 28.843 -0.320 RESID 75 (S): N 111.076 111.076 116.934 -5.858 RESID 75 (S): HA 3.962 3.962 4.127 -0.165 RESID 75 (S): CA 61.889 61.889 61.205 0.684 RESID 75 (S): CB 62.708 62.708 62.166 0.542 RESID 76 (A): N 125.241 125.241 121.907 3.334 RESID 76 (A): HA 4.064 4.064 4.139 -0.075 RESID 76 (A): CA 54.996 54.996 53.654 1.342 RESID 76 (A): CB 18.362 18.362 18.369 -0.007 RESID 77 (A): N 123.063 123.063 120.239 2.824 RESID 77 (A): HA 3.800 3.800 4.411 -0.611 RESID 77 (A): CA 55.484 55.484 53.659 1.825 RESID 77 (A): CB 17.982 17.982 19.403 -1.421 RESID 78 (V): N 117.348 117.348 118.468 -1.120 RESID 78 (V): HA 3.116 3.116 3.691 -0.575 RESID 78 (V): CA 67.295 67.295 66.015 1.280 RESID 78 (V): CB 31.696 31.696 31.802 -0.106 RESID 79 (E): N 119.021 119.021 119.037 -0.016 RESID 79 (E): HA 3.872 3.872 4.072 -0.200 RESID 79 (E): CA 59.240 59.240 59.096 0.144 RESID 79 (E): CB 29.089 29.089 29.154 -0.065 RESID 80 (A): N 120.115 120.115 120.677 -0.562 RESID 80 (A): HA 3.968 3.968 4.300 -0.332 RESID 80 (A): CA 54.713 54.713 54.245 0.468 RESID 80 (A): CB 17.056 17.056 18.608 -1.552 RESID 81 (L): N 116.561 116.561 116.261 0.300 RESID 81 (L): HA 3.801 3.801 4.325 -0.524 RESID 81 (L): CA 58.295 58.295 56.261 2.034 RESID 81 (L): CB 41.622 41.622 42.343 -0.721 RESID 82 (K): N 121.600 121.600 117.719 3.881 RESID 82 (K): HA 3.964 3.964 4.281 -0.317 RESID 82 (K): CA 59.850 59.850 58.245 1.605 RESID 82 (K): CB 32.862 32.862 33.079 -0.217 RESID 83 (E): N 115.395 115.395 117.877 -2.482 RESID 83 (E): HA 4.309 4.309 4.246 0.063 RESID 83 (E): CA 56.126 56.126 57.392 -1.266 RESID 83 (E): CB 28.854 28.854 29.802 -0.948 RESID 84 (A): N 119.693 119.693 121.574 -1.881 RESID 84 (A): HA 4.115 4.115 4.218 -0.103 RESID 84 (A): CA 53.396 53.396 53.446 -0.049 RESID 84 (A): CB 20.526 20.526 18.801 1.725 RESID 85 (G): N 104.439 104.439 105.659 -1.220 RESID 85 (G): CA 43.766 43.766 46.023 -2.257 RESID 86 (S): N 115.110 115.110 114.089 1.021 RESID 86 (S): HA 4.129 4.129 4.656 -0.527 RESID 86 (S): CA 61.282 61.282 59.092 2.190 RESID 86 (S): CB 63.430 63.430 65.018 -1.588 RESID 87 (I): N 120.535 120.535 123.814 -3.279 RESID 87 (I): HA 4.643 4.643 4.862 -0.219 RESID 87 (I): CA 59.954 59.954 59.346 0.608 RESID 87 (I): CB 38.233 38.233 37.830 0.403 RESID 88 (V): N 127.851 127.851 128.420 -0.569 RESID 88 (V): HA 4.258 4.258 4.409 -0.151 RESID 88 (V): CA 61.734 61.734 60.881 0.853 RESID 88 (V): CB 34.214 34.214 34.443 -0.229 RESID 89 (R): N 127.712 127.712 127.427 0.285 RESID 89 (R): HA 4.791 4.791 4.835 -0.044 RESID 89 (R): CA 54.776 54.776 54.763 0.013 RESID 89 (R): CB 30.802 30.802 31.713 -0.911 RESID 90 (L): N 127.483 127.483 119.703 7.780 RESID 90 (L): HA 5.131 5.131 5.063 0.068 RESID 90 (L): CA 52.914 52.914 54.058 -1.144 RESID 90 (L): CB 44.107 44.107 45.457 -1.350 RESID 91 (Y): N 125.830 125.830 124.384 1.446 RESID 91 (Y): HA 5.349 5.349 5.370 -0.021 RESID 91 (Y): CA 56.951 56.951 55.833 1.118 RESID 91 (Y): CB 40.246 40.246 40.943 -0.697 RESID 92 (V): N 121.091 121.091 121.948 -0.857 RESID 92 (V): HA 5.474 5.474 4.961 0.513 RESID 92 (V): CA 58.412 58.412 58.887 -0.475 RESID 92 (V): CB 35.357 35.357 35.325 0.032 RESID 93 (M): N 118.712 118.712 119.509 -0.797 RESID 93 (M): HA 5.103 5.103 4.749 0.354 RESID 93 (M): CA 53.151 53.151 54.658 -1.507 RESID 93 (M): CB 36.981 36.981 34.358 2.623 RESID 94 (R): N 122.359 122.359 123.102 -0.743 RESID 94 (R): HA 4.840 4.840 4.765 0.075 RESID 94 (R): CA 54.005 54.005 54.255 -0.250 RESID 94 (R): CB 34.135 34.135 32.905 1.230 RESID 95 (R): N 120.747 120.747 124.761 -4.014 RESID 95 (R): HA 4.616 4.616 4.187 0.429 RESID 95 (R): CA 55.548 55.548 56.136 -0.588 RESID 95 (R): CB 30.811 30.811 31.089 -0.278 RESID 96 (K): N 125.436 125.436 122.765 2.671 RESID 96 (K): HA 4.364 4.364 4.336 0.028 RESID 96 (K): CA 54.511 54.511 55.603 -1.092 RESID 96 (K): CB 32.775 32.775 31.925 0.850 N HA C CA CB H RESID 3 (M): -2.302 -0.461 ----- 0.412 -1.397 ----- RESID 4 (E): 2.908 -0.302 ----- 1.109 -0.815 ----- RESID 5 (M): 1.674 0.469 ----- -1.926 0.954 ----- RESID 6 (E): 0.666 -0.240 ----- -0.814 2.152 ----- RESID 7 (Y): -2.946 0.358 ----- -1.167 1.173 ----- RESID 8 (E): -1.713 -0.398 ----- 1.422 0.812 ----- RESID 9 (E): 0.382 0.150 ----- -0.737 1.132 ----- RESID 10 (I): 2.326 -0.552 ----- 0.559 1.593 ----- RESID 11 (T): 1.229 0.551 ----- 0.045 -0.356 ----- RESID 12 (L): -1.294 -0.084 ----- -0.873 1.046 ----- RESID 13 (E): 0.663 -0.027 ----- -0.824 -0.684 ----- RESID 14 (R): -1.512 -0.597 ----- 1.310 1.014 ----- RESID 15 (G): -0.698 ----- ----- -0.331 ----- ----- RESID 16 (N): 2.799 -0.127 ----- 0.753 -0.471 ----- RESID 17 (S): -2.230 0.052 ----- -1.456 -1.408 ----- RESID 18 (G): -1.590 ----- ----- 0.022 ----- ----- RESID 19 (L): ----- 0.373 ----- -1.088 1.696 ----- RESID 20 (G): -0.659 ----- ----- 1.384 ----- ----- RESID 21 (F): -3.111 0.667 ----- -1.131 1.216 ----- RESID 22 (S): -2.592 1.137 ----- -1.168 -0.504 ----- RESID 23 (I): -6.255 1.165 ----- -0.962 3.753 ----- RESID 24 (A): -5.918 0.312 ----- -1.490 3.688 ----- RESID 25 (G): -1.872 ----- ----- 0.464 ----- ----- RESID 26 (G): 2.796 ----- ----- -1.935 ----- ----- RESID 27 (T): 0.219 -0.517 ----- 0.284 -1.532 ----- RESID 28 (D): -3.413 -0.136 ----- -2.932 -1.929 ----- RESID 29 (N): -0.568 -0.398 ----- 1.186 1.744 ----- RESID 30 (P): ----- 0.024 ----- 1.664 -1.234 ----- RESID 31 (H): 4.820 -0.016 ----- -1.037 0.099 ----- RESID 32 (I): -3.607 -0.548 ----- -3.208 0.054 ----- RESID 33 (G): 4.901 ----- ----- 2.307 ----- ----- RESID 34 (D): 5.561 0.104 ----- -3.540 0.151 ----- RESID 35 (D): 2.715 -0.083 ----- 0.432 -0.327 ----- RESID 36 (P): ----- -0.126 ----- 0.247 0.326 ----- RESID 37 (S): 3.885 -0.529 ----- 2.707 -1.266 ----- RESID 38 (I): 0.013 -0.003 ----- -1.409 -1.000 ----- RESID 39 (F): -3.946 0.469 ----- 0.807 0.773 ----- RESID 40 (I): -3.958 0.386 ----- 0.153 -0.338 ----- RESID 41 (T): 4.296 0.245 ----- 0.441 -2.329 ----- RESID 42 (K): -1.826 -0.333 ----- 1.365 2.305 ----- RESID 43 (I): 0.618 -0.093 ----- 0.571 -1.764 ----- RESID 44 (I): -0.033 -0.270 ----- 0.659 0.389 ----- RESID 45 (P): ----- -0.210 ----- -0.198 -0.526 ----- RESID 46 (G): 4.995 ----- ----- 0.570 ----- ----- RESID 47 (G): -2.515 ----- ----- 0.745 ----- ----- RESID 48 (A): -0.805 -0.323 ----- 1.087 -1.523 ----- RESID 49 (A): -0.335 0.082 ----- 0.439 0.864 ----- RESID 50 (A): 7.713 -0.443 ----- 1.428 -0.030 ----- RESID 51 (Q): -0.639 -0.359 ----- 0.756 -0.636 ----- RESID 52 (D): -0.785 -0.303 ----- 1.914 2.038 ----- RESID 53 (G): -4.764 ----- ----- 1.152 ----- ----- RESID 54 (R): 1.533 0.221 ----- 2.411 5.132 ----- RESID 55 (L): -0.846 -0.884 ----- 1.256 -0.791 ----- RESID 56 (R): -3.035 -0.123 ----- -1.762 0.749 ----- RESID 57 (V): -2.387 -0.563 ----- 0.200 -0.834 ----- RESID 58 (N): 9.147 -0.361 ----- 2.438 -0.675 ----- RESID 59 (D): 2.312 -0.132 ----- 0.415 -1.602 ----- RESID 60 (S): 1.795 1.271 ----- -3.617 1.801 ----- RESID 61 (I): -0.371 -0.312 ----- -0.439 0.998 ----- RESID 62 (L): 1.659 -0.385 ----- 0.404 -0.159 ----- RESID 63 (F): -5.720 0.259 ----- -0.822 1.434 ----- RESID 64 (V): 4.031 -0.434 ----- 0.370 -0.447 ----- RESID 65 (N): 3.724 -0.085 ----- 0.664 -1.785 ----- RESID 67 (V): 8.557 -0.706 ----- 2.722 -1.829 ----- RESID 68 (D): 4.865 -0.270 ----- -1.088 0.975 ----- RESID 69 (V): -1.978 0.639 ----- -2.775 -2.397 ----- RESID 70 (R): 3.109 0.082 ----- 1.865 0.336 ----- RESID 71 (E): 2.104 -0.190 ----- -1.292 -0.091 ----- RESID 72 (V): -0.409 0.192 ----- -0.977 0.720 ----- RESID 73 (T): -0.500 -0.307 ----- -0.074 -0.415 ----- RESID 74 (H): 2.367 -0.250 ----- 1.443 -0.320 ----- RESID 75 (S): -5.858 -0.165 ----- 0.684 0.542 ----- RESID 76 (A): 3.334 -0.075 ----- 1.342 -0.007 ----- RESID 77 (A): 2.824 -0.611 ----- 1.825 -1.421 ----- RESID 78 (V): -1.120 -0.575 ----- 1.280 -0.106 ----- RESID 79 (E): -0.016 -0.200 ----- 0.144 -0.065 ----- RESID 80 (A): -0.562 -0.332 ----- 0.468 -1.552 ----- RESID 81 (L): 0.300 -0.524 ----- 2.034 -0.721 ----- RESID 82 (K): 3.881 -0.317 ----- 1.605 -0.217 ----- RESID 83 (E): -2.482 0.063 ----- -1.266 -0.948 ----- RESID 84 (A): -1.881 -0.103 ----- -0.049 1.725 ----- RESID 85 (G): -1.220 ----- ----- -2.257 ----- ----- RESID 86 (S): 1.021 -0.527 ----- 2.190 -1.588 ----- RESID 87 (I): -3.279 -0.219 ----- 0.608 0.403 ----- RESID 88 (V): -0.569 -0.151 ----- 0.853 -0.229 ----- RESID 89 (R): 0.285 -0.044 ----- 0.013 -0.911 ----- RESID 90 (L): 7.780 0.068 ----- -1.144 -1.350 ----- RESID 91 (Y): 1.446 -0.021 ----- 1.118 -0.697 ----- RESID 92 (V): -0.857 0.513 ----- -0.475 0.032 ----- RESID 93 (M): -0.797 0.354 ----- -1.507 2.623 ----- RESID 94 (R): -0.743 0.075 ----- -0.250 1.230 ----- RESID 95 (R): -4.014 0.429 ----- -0.588 -0.278 ----- RESID 96 (K): 2.671 0.028 ----- -1.092 0.850 ----- DATA CS_STAT_INFO N RMS: 3.216 ppm Count: 90 Average Difference: -0.261 +/- 3.223 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 94 Average Difference: 0.070 +/- 0.409 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: 1.400 ppm Count: 94 Average Difference: -0.087 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 84 Average Difference: -0.081 +/- 1.401 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 128.220 -4.610 RESID 2 (A): HA 4.289 4.289 4.766 -0.477 RESID 2 (A): CA 52.690 52.690 51.800 0.890 RESID 2 (A): CB 19.373 19.373 20.238 -0.865 RESID 3 (M): N 119.242 119.242 122.013 -2.771 RESID 3 (M): HA 4.422 4.422 4.622 -0.200 RESID 3 (M): CA 55.333 55.333 55.031 0.302 RESID 3 (M): CB 32.744 32.744 34.024 -1.280 RESID 4 (E): N 122.309 122.309 123.541 -1.232 RESID 4 (E): HA 4.300 4.300 4.579 -0.279 RESID 4 (E): CA 56.406 56.406 55.313 1.093 RESID 4 (E): CB 30.722 30.722 31.072 -0.350 RESID 5 (M): N 120.131 120.131 117.922 2.209 RESID 5 (M): HA 4.911 4.911 4.574 0.337 RESID 5 (M): CA 53.780 53.780 55.230 -1.450 RESID 5 (M): CB 34.203 34.203 33.599 0.605 RESID 6 (E): N 121.438 121.438 120.186 1.252 RESID 6 (E): HA 4.505 4.505 4.763 -0.258 RESID 6 (E): CA 54.355 54.355 55.252 -0.896 RESID 6 (E): CB 33.034 33.034 31.146 1.888 RESID 7 (Y): N 121.043 121.043 123.853 -2.810 RESID 7 (Y): HA 5.376 5.376 4.949 0.427 RESID 7 (Y): CA 56.096 56.096 57.347 -1.251 RESID 7 (Y): CB 41.311 41.311 40.098 1.213 RESID 8 (E): N 121.986 121.986 123.354 -1.368 RESID 8 (E): HA 4.386 4.386 4.805 -0.419 RESID 8 (E): CA 56.085 56.085 55.062 1.023 RESID 8 (E): CB 33.910 33.910 33.426 0.484 RESID 9 (E): N 125.727 125.727 124.027 1.700 RESID 9 (E): HA 5.138 5.138 5.063 0.075 RESID 9 (E): CA 54.805 54.805 55.581 -0.776 RESID 9 (E): CB 31.112 31.112 30.280 0.832 RESID 10 (I): N 130.210 130.210 127.934 2.276 RESID 10 (I): HA 3.943 3.943 4.474 -0.531 RESID 10 (I): CA 61.192 61.192 60.626 0.566 RESID 10 (I): CB 42.613 42.613 40.993 1.620 RESID 11 (T): N 124.067 124.067 121.980 2.087 RESID 11 (T): HA 5.212 5.212 4.628 0.584 RESID 11 (T): CA 61.750 61.750 61.836 -0.086 RESID 11 (T): CB 69.466 69.466 69.473 -0.007 RESID 12 (L): N 125.136 125.136 127.564 -2.428 RESID 12 (L): HA 4.706 4.706 4.733 -0.027 RESID 12 (L): CA 52.502 52.502 53.945 -1.443 RESID 12 (L): CB 46.328 46.328 45.159 1.169 RESID 13 (E): N 121.986 121.986 121.577 0.409 RESID 13 (E): HA 4.907 4.907 4.778 0.129 RESID 13 (E): CA 54.265 54.265 55.250 -0.985 RESID 13 (E): CB 30.279 30.279 30.252 0.027 RESID 14 (R): N 125.922 125.922 127.043 -1.121 RESID 14 (R): HA 3.543 3.543 4.199 -0.656 RESID 14 (R): CA 58.078 58.078 56.470 1.608 RESID 14 (R): CB 31.572 31.572 30.382 1.190 RESID 15 (G): N 113.035 113.035 114.328 -1.293 RESID 15 (G): CA 44.108 44.108 44.151 -0.042 RESID 16 (N): N 120.641 120.641 118.137 2.504 RESID 16 (N): HA 4.402 4.402 4.504 -0.102 RESID 16 (N): CA 55.880 55.880 54.487 1.393 RESID 16 (N): CB 38.063 38.063 37.904 0.159 RESID 17 (S): N 111.943 111.943 114.859 -2.916 RESID 17 (S): HA 4.598 4.598 4.508 0.090 RESID 17 (S): CA 56.829 56.829 58.365 -1.536 RESID 17 (S): CB 63.185 63.185 64.061 -0.876 RESID 18 (G): N 108.890 108.890 109.281 -0.391 RESID 18 (G): CA 44.643 44.643 44.724 -0.081 RESID 19 (L): HA 4.188 4.188 3.940 0.248 RESID 19 (L): CA 56.420 56.420 57.220 -0.800 RESID 19 (L): CB 42.169 42.169 40.604 1.565 RESID 20 (G): N 106.101 106.101 106.575 -0.474 RESID 20 (G): CA 46.362 46.362 44.949 1.413 RESID 21 (F): N 117.144 117.144 116.677 0.467 RESID 21 (F): HA 5.146 5.146 5.038 0.108 RESID 21 (F): CA 56.321 56.321 55.788 0.533 RESID 21 (F): CB 40.716 40.716 40.581 0.135 RESID 22 (S): N 113.822 113.822 115.214 -1.392 RESID 22 (S): HA 5.765 5.765 4.618 1.147 RESID 22 (S): CA 56.474 56.474 57.522 -1.048 RESID 22 (S): CB 65.095 65.095 66.771 -1.676 RESID 23 (I): N 114.674 114.674 119.189 -4.515 RESID 23 (I): HA 5.746 5.746 4.592 1.154 RESID 23 (I): CA 58.284 58.284 59.496 -1.212 RESID 23 (I): CB 42.679 42.679 38.949 3.730 RESID 24 (A): N 123.084 123.084 128.727 -5.643 RESID 24 (A): HA 5.041 5.041 4.897 0.144 RESID 24 (A): CA 49.567 49.567 50.908 -1.341 RESID 24 (A): CB 23.764 23.764 20.403 3.361 RESID 25 (G): N 106.991 106.991 109.161 -2.170 RESID 25 (G): CA 44.904 44.904 45.257 -0.353 RESID 26 (G): N 108.474 108.474 105.490 2.984 RESID 26 (G): CA 43.533 43.533 45.541 -2.008 RESID 27 (T): N 113.603 113.603 111.827 1.776 RESID 27 (T): HA 3.844 3.844 4.478 -0.634 RESID 27 (T): CA 64.151 64.151 63.000 1.151 RESID 27 (T): CB 67.979 67.979 69.813 -1.834 RESID 28 (D): N 116.979 116.979 120.569 -3.590 RESID 28 (D): HA 4.521 4.521 4.710 -0.189 RESID 28 (D): CA 51.997 51.997 54.773 -2.776 RESID 28 (D): CB 39.198 39.198 41.268 -2.070 RESID 29 (N): N 119.889 119.889 119.912 -0.023 RESID 29 (N): HA 4.877 4.877 5.078 -0.201 RESID 29 (N): CA 52.786 52.786 51.639 1.147 RESID 29 (N): CB 41.288 41.288 38.940 2.349 RESID 30 (P): HA 4.588 4.588 4.569 0.019 RESID 30 (P): CA 64.383 64.383 62.572 1.811 RESID 30 (P): CB 31.725 31.725 32.982 -1.257 RESID 31 (H): N 122.889 122.889 118.965 3.924 RESID 31 (H): HA 4.706 4.706 4.700 0.006 RESID 31 (H): CA 56.079 56.079 57.517 -1.438 RESID 31 (H): CB 30.648 30.648 30.427 0.221 RESID 32 (I): N 115.082 115.082 118.397 -3.315 RESID 32 (I): HA 3.996 3.996 4.114 -0.118 RESID 32 (I): CA 59.065 59.065 61.092 -2.027 RESID 32 (I): CB 40.233 40.233 38.212 2.021 RESID 33 (G): N 114.196 114.196 109.379 4.817 RESID 33 (G): CA 47.208 47.208 45.007 2.201 RESID 34 (D): N 124.358 124.358 120.610 3.748 RESID 34 (D): HA 4.587 4.587 4.794 -0.207 RESID 34 (D): CA 52.616 52.616 53.873 -1.257 RESID 34 (D): CB 40.651 40.651 43.446 -2.795 RESID 35 (D): N 123.575 123.575 121.942 1.633 RESID 35 (D): HA 4.777 4.777 4.934 -0.157 RESID 35 (D): CA 51.535 51.535 51.168 0.367 RESID 35 (D): CB 41.908 41.908 42.401 -0.493 RESID 36 (P): HA 4.494 4.494 4.639 -0.145 RESID 36 (P): CA 63.320 63.320 63.074 0.246 RESID 36 (P): CB 32.945 32.945 32.570 0.375 RESID 37 (S): N 117.452 117.452 113.718 3.734 RESID 37 (S): HA 4.077 4.077 4.590 -0.513 RESID 37 (S): CA 60.109 60.109 57.318 2.791 RESID 37 (S): CB 63.043 63.043 64.633 -1.590 RESID 38 (I): N 123.464 123.464 120.938 2.526 RESID 38 (I): HA 4.678 4.678 4.610 0.068 RESID 38 (I): CA 57.491 57.491 58.946 -1.455 RESID 38 (I): CB 34.905 34.905 36.087 -1.182 RESID 39 (F): N 124.567 124.567 128.309 -3.742 RESID 39 (F): HA 5.342 5.342 4.996 0.346 RESID 39 (F): CA 56.573 56.573 55.091 1.482 RESID 39 (F): CB 44.095 44.095 43.296 0.799 RESID 40 (I): N 119.768 119.768 122.823 -3.055 RESID 40 (I): HA 4.601 4.601 4.142 0.459 RESID 40 (I): CA 60.296 60.296 60.300 -0.004 RESID 40 (I): CB 37.033 37.033 36.880 0.153 RESID 41 (T): N 118.591 118.591 118.782 -0.191 RESID 41 (T): HA 4.530 4.530 4.250 0.280 RESID 41 (T): CA 62.101 62.101 62.389 -0.288 RESID 41 (T): CB 68.728 68.728 70.557 -1.829 RESID 42 (K): N 121.511 121.511 123.353 -1.842 RESID 42 (K): HA 4.273 4.273 4.576 -0.303 RESID 42 (K): CA 56.565 56.565 54.999 1.566 RESID 42 (K): CB 36.076 36.076 34.074 2.002 RESID 43 (I): N 126.187 126.187 125.936 0.251 RESID 43 (I): HA 4.290 4.290 4.363 -0.073 RESID 43 (I): CA 59.922 59.922 58.339 1.583 RESID 43 (I): CB 38.183 38.183 39.345 -1.162 RESID 44 (I): N 128.532 128.532 129.586 -1.054 RESID 44 (I): HA 4.154 4.154 4.401 -0.247 RESID 44 (I): CA 59.019 59.019 58.915 0.104 RESID 44 (I): CB 38.216 38.216 37.960 0.256 RESID 45 (P): HA 4.181 4.181 4.384 -0.203 RESID 45 (P): CA 64.113 64.113 64.453 -0.340 RESID 45 (P): CB 31.385 31.385 31.860 -0.475 RESID 46 (G): N 111.733 111.733 106.817 4.916 RESID 46 (G): CA 45.363 45.363 44.801 0.562 RESID 47 (G): N 106.686 106.686 109.042 -2.356 RESID 47 (G): CA 44.651 44.651 43.938 0.713 RESID 48 (A): N 120.883 120.883 121.585 -0.702 RESID 48 (A): HA 4.028 4.028 4.282 -0.254 RESID 48 (A): CA 55.583 55.583 54.512 1.071 RESID 48 (A): CB 17.954 17.954 19.348 -1.393 RESID 49 (A): N 119.457 119.457 120.233 -0.776 RESID 49 (A): HA 4.178 4.178 4.224 -0.046 RESID 49 (A): CA 54.808 54.808 54.618 0.190 RESID 49 (A): CB 18.874 18.874 18.099 0.775 RESID 50 (A): N 127.017 127.017 119.552 7.465 RESID 50 (A): HA 3.913 3.913 4.366 -0.453 RESID 50 (A): CA 54.904 54.904 53.669 1.235 RESID 50 (A): CB 18.788 18.788 18.775 0.013 RESID 51 (Q): N 117.131 117.131 117.882 -0.751 RESID 51 (Q): HA 3.901 3.901 4.293 -0.392 RESID 51 (Q): CA 58.538 58.538 57.698 0.840 RESID 51 (Q): CB 28.698 28.698 29.395 -0.697 RESID 52 (D): N 118.091 118.091 118.449 -0.358 RESID 52 (D): HA 4.361 4.361 4.728 -0.367 RESID 52 (D): CA 56.900 56.900 55.177 1.723 RESID 52 (D): CB 43.711 43.711 41.471 2.240 RESID 53 (G): N 102.763 102.763 107.464 -4.701 RESID 53 (G): CA 46.365 46.365 44.995 1.370 RESID 54 (R): N 119.861 119.861 118.097 1.764 RESID 54 (R): HA 4.173 4.173 3.980 0.193 RESID 54 (R): CA 58.375 58.375 55.972 2.403 RESID 54 (R): CB 33.306 33.306 27.960 5.346 RESID 55 (L): N 120.459 120.459 121.169 -0.710 RESID 55 (L): HA 3.768 3.768 4.634 -0.866 RESID 55 (L): CA 55.238 55.238 53.965 1.273 RESID 55 (L): CB 43.340 43.340 44.025 -0.685 RESID 56 (R): N 122.213 122.213 125.170 -2.957 RESID 56 (R): HA 4.440 4.440 4.561 -0.121 RESID 56 (R): CA 53.209 53.209 54.947 -1.738 RESID 56 (R): CB 32.830 32.830 32.167 0.663 RESID 57 (V): N 120.461 120.461 122.283 -1.822 RESID 57 (V): HA 3.152 3.152 3.713 -0.561 RESID 57 (V): CA 65.524 65.524 65.442 0.082 RESID 57 (V): CB 31.161 31.161 32.076 -0.915 RESID 58 (N): N 120.800 120.800 114.058 6.742 RESID 58 (N): HA 4.290 4.290 4.696 -0.406 RESID 58 (N): CA 56.348 56.348 53.433 2.915 RESID 58 (N): CB 36.993 36.993 38.277 -1.284 RESID 59 (D): N 122.628 122.628 119.192 3.436 RESID 59 (D): HA 4.553 4.553 4.662 -0.109 RESID 59 (D): CA 56.411 56.411 55.630 0.781 RESID 59 (D): CB 40.700 40.700 42.265 -1.565 RESID 60 (S): N 115.152 115.152 112.563 2.589 RESID 60 (S): HA 5.391 5.391 4.139 1.252 RESID 60 (S): CA 55.105 55.105 58.987 -3.882 RESID 60 (S): CB 65.259 65.259 63.393 1.866 RESID 61 (I): N 123.216 123.216 122.590 0.626 RESID 61 (I): HA 3.908 3.908 4.208 -0.300 RESID 61 (I): CA 61.464 61.464 61.757 -0.293 RESID 61 (I): CB 39.078 39.078 37.732 1.346 RESID 62 (L): N 126.711 126.711 124.079 2.632 RESID 62 (L): HA 4.200 4.200 4.593 -0.393 RESID 62 (L): CA 56.647 56.647 56.243 0.404 RESID 62 (L): CB 43.130 43.130 43.233 -0.103 RESID 63 (F): N 111.486 111.486 117.738 -6.252 RESID 63 (F): HA 5.443 5.443 5.162 0.281 RESID 63 (F): CA 56.125 56.125 57.015 -0.890 RESID 63 (F): CB 44.235 44.235 42.078 2.157 RESID 64 (V): N 120.758 120.758 121.895 -1.137 RESID 64 (V): HA 4.309 4.309 4.451 -0.142 RESID 64 (V): CA 60.564 60.564 61.823 -1.259 RESID 64 (V): CB 33.036 33.036 33.022 0.014 RESID 65 (N): N 126.150 126.150 123.906 2.244 RESID 65 (N): HA 4.225 4.225 4.376 -0.151 RESID 65 (N): CA 56.045 56.045 55.472 0.573 RESID 65 (N): CB 36.248 36.248 38.007 -1.759 RESID 67 (V): N 124.346 124.346 115.507 8.839 RESID 67 (V): HA 3.817 3.817 4.477 -0.660 RESID 67 (V): CA 63.442 63.442 60.833 2.609 RESID 67 (V): CB 32.045 32.045 33.801 -1.756 RESID 68 (D): N 127.980 127.980 122.669 5.311 RESID 68 (D): HA 3.971 3.971 4.304 -0.333 RESID 68 (D): CA 53.085 53.085 53.923 -0.838 RESID 68 (D): CB 41.169 41.169 39.970 1.199 RESID 69 (V): N 120.432 120.432 117.077 3.355 RESID 69 (V): HA 4.637 4.637 4.171 0.466 RESID 69 (V): CA 58.985 58.985 62.892 -3.907 RESID 69 (V): CB 29.893 29.893 32.726 -2.833 RESID 70 (R): N 122.630 122.630 119.256 3.374 RESID 70 (R): HA 4.132 4.132 3.941 0.191 RESID 70 (R): CA 59.768 59.768 58.007 1.762 RESID 70 (R): CB 30.571 30.571 29.748 0.823 RESID 71 (E): N 120.164 120.164 119.896 0.268 RESID 71 (E): HA 4.293 4.293 4.450 -0.157 RESID 71 (E): CA 54.654 54.654 55.916 -1.262 RESID 71 (E): CB 30.330 30.330 30.635 -0.305 RESID 72 (V): N 118.241 118.241 118.272 -0.031 RESID 72 (V): HA 4.804 4.804 4.652 0.152 RESID 72 (V): CA 58.348 58.348 59.949 -1.601 RESID 72 (V): CB 35.987 35.987 35.534 0.453 RESID 73 (T): N 109.907 109.907 110.758 -0.851 RESID 73 (T): HA 4.311 4.311 4.601 -0.290 RESID 73 (T): CA 61.446 61.446 60.488 0.958 RESID 73 (T): CB 70.324 70.324 70.248 0.076 RESID 74 (H): N 122.235 122.235 121.515 0.720 RESID 74 (H): HA 3.882 3.882 4.275 -0.393 RESID 74 (H): CA 61.669 61.669 60.617 1.052 RESID 74 (H): CB 28.523 28.523 30.155 -1.632 RESID 75 (S): N 111.076 111.076 114.623 -3.547 RESID 75 (S): HA 3.962 3.962 4.154 -0.192 RESID 75 (S): CA 61.889 61.889 61.648 0.242 RESID 75 (S): CB 62.708 62.708 62.889 -0.181 RESID 76 (A): N 125.241 125.241 121.532 3.709 RESID 76 (A): HA 4.064 4.064 4.210 -0.146 RESID 76 (A): CA 54.996 54.996 53.913 1.083 RESID 76 (A): CB 18.362 18.362 18.419 -0.058 RESID 77 (A): N 123.063 123.063 120.582 2.481 RESID 77 (A): HA 3.800 3.800 4.394 -0.594 RESID 77 (A): CA 55.484 55.484 53.904 1.580 RESID 77 (A): CB 17.982 17.982 19.254 -1.272 RESID 78 (V): N 117.348 117.348 118.316 -0.968 RESID 78 (V): HA 3.116 3.116 3.712 -0.596 RESID 78 (V): CA 67.295 67.295 65.531 1.764 RESID 78 (V): CB 31.696 31.696 31.188 0.508 RESID 79 (E): N 119.021 119.021 119.777 -0.756 RESID 79 (E): HA 3.872 3.872 3.960 -0.088 RESID 79 (E): CA 59.240 59.240 59.583 -0.343 RESID 79 (E): CB 29.089 29.089 29.243 -0.154 RESID 80 (A): N 120.115 120.115 120.150 -0.035 RESID 80 (A): HA 3.968 3.968 4.195 -0.227 RESID 80 (A): CA 54.713 54.713 54.496 0.217 RESID 80 (A): CB 17.056 17.056 18.597 -1.541 RESID 81 (L): N 116.561 116.561 117.172 -0.611 RESID 81 (L): HA 3.801 3.801 4.184 -0.383 RESID 81 (L): CA 58.295 58.295 57.001 1.294 RESID 81 (L): CB 41.622 41.622 42.252 -0.630 RESID 82 (K): N 121.600 121.600 118.179 3.421 RESID 82 (K): HA 3.964 3.964 4.122 -0.158 RESID 82 (K): CA 59.850 59.850 58.670 1.180 RESID 82 (K): CB 32.862 32.862 32.758 0.104 RESID 83 (E): N 115.395 115.395 118.343 -2.948 RESID 83 (E): HA 4.309 4.309 4.134 0.175 RESID 83 (E): CA 56.126 56.126 58.538 -2.412 RESID 83 (E): CB 28.854 28.854 29.314 -0.460 RESID 84 (A): N 119.693 119.693 121.662 -1.969 RESID 84 (A): HA 4.115 4.115 4.226 -0.111 RESID 84 (A): CA 53.396 53.396 53.363 0.033 RESID 84 (A): CB 20.526 20.526 18.630 1.896 RESID 85 (G): N 104.439 104.439 104.762 -0.323 RESID 85 (G): CA 43.766 43.766 46.631 -2.865 RESID 86 (S): N 115.110 115.110 114.325 0.785 RESID 86 (S): HA 4.129 4.129 4.673 -0.544 RESID 86 (S): CA 61.282 61.282 58.506 2.776 RESID 86 (S): CB 63.430 63.430 65.947 -2.517 RESID 87 (I): N 120.535 120.535 122.552 -2.017 RESID 87 (I): HA 4.643 4.643 4.860 -0.217 RESID 87 (I): CA 59.954 59.954 59.376 0.578 RESID 87 (I): CB 38.233 38.233 39.266 -1.033 RESID 88 (V): N 127.851 127.851 124.111 3.740 RESID 88 (V): HA 4.258 4.258 4.632 -0.374 RESID 88 (V): CA 61.734 61.734 60.565 1.169 RESID 88 (V): CB 34.214 34.214 34.235 -0.021 RESID 89 (R): N 127.712 127.712 126.707 1.005 RESID 89 (R): HA 4.791 4.791 4.879 -0.088 RESID 89 (R): CA 54.776 54.776 54.549 0.227 RESID 89 (R): CB 30.802 30.802 30.230 0.572 RESID 90 (L): N 127.483 127.483 121.919 5.564 RESID 90 (L): HA 5.131 5.131 5.041 0.090 RESID 90 (L): CA 52.914 52.914 53.683 -0.769 RESID 90 (L): CB 44.107 44.107 44.255 -0.148 RESID 91 (Y): N 125.830 125.830 124.182 1.648 RESID 91 (Y): HA 5.349 5.349 5.366 -0.017 RESID 91 (Y): CA 56.951 56.951 55.951 1.000 RESID 91 (Y): CB 40.246 40.246 40.596 -0.350 RESID 92 (V): N 121.091 121.091 121.775 -0.684 RESID 92 (V): HA 5.474 5.474 5.018 0.456 RESID 92 (V): CA 58.412 58.412 58.748 -0.336 RESID 92 (V): CB 35.357 35.357 34.959 0.398 RESID 93 (M): N 118.712 118.712 120.076 -1.364 RESID 93 (M): HA 5.103 5.103 4.714 0.389 RESID 93 (M): CA 53.151 53.151 54.167 -1.016 RESID 93 (M): CB 36.981 36.981 34.077 2.905 RESID 94 (R): N 122.359 122.359 123.292 -0.933 RESID 94 (R): HA 4.840 4.840 4.763 0.077 RESID 94 (R): CA 54.005 54.005 54.173 -0.168 RESID 94 (R): CB 34.135 34.135 32.531 1.604 RESID 95 (R): N 120.747 120.747 124.902 -4.155 RESID 95 (R): HA 4.616 4.616 4.179 0.437 RESID 95 (R): CA 55.548 55.548 56.004 -0.456 RESID 95 (R): CB 30.811 30.811 31.183 -0.372 RESID 96 (K): N 125.436 125.436 123.351 2.085 RESID 96 (K): HA 4.364 4.364 4.293 0.071 RESID 96 (K): CA 54.511 54.511 55.306 -0.795 RESID 96 (K): CB 32.775 32.775 31.671 1.104 N HA C CA CB H RESID 3 (M): -2.771 -0.200 ----- 0.302 -1.280 ----- RESID 4 (E): -1.232 -0.279 ----- 1.093 -0.350 ----- RESID 5 (M): 2.209 0.337 ----- -1.450 0.605 ----- RESID 6 (E): 1.252 -0.258 ----- -0.896 1.888 ----- RESID 7 (Y): -2.810 0.427 ----- -1.251 1.213 ----- RESID 8 (E): -1.368 -0.419 ----- 1.023 0.484 ----- RESID 9 (E): 1.700 0.075 ----- -0.776 0.832 ----- RESID 10 (I): 2.276 -0.531 ----- 0.566 1.620 ----- RESID 11 (T): 2.087 0.584 ----- -0.086 -0.007 ----- RESID 12 (L): -2.428 -0.027 ----- -1.443 1.169 ----- RESID 13 (E): 0.409 0.129 ----- -0.985 0.027 ----- RESID 14 (R): -1.121 -0.656 ----- 1.608 1.190 ----- RESID 15 (G): -1.293 ----- ----- -0.042 ----- ----- RESID 16 (N): 2.504 -0.102 ----- 1.393 0.159 ----- RESID 17 (S): -2.916 0.090 ----- -1.536 -0.876 ----- RESID 18 (G): -0.391 ----- ----- -0.081 ----- ----- RESID 19 (L): ----- 0.248 ----- -0.800 1.565 ----- RESID 20 (G): -0.474 ----- ----- 1.413 ----- ----- RESID 21 (F): 0.467 0.108 ----- 0.533 0.135 ----- RESID 22 (S): -1.392 1.147 ----- -1.048 -1.676 ----- RESID 23 (I): -4.515 1.154 ----- -1.212 3.730 ----- RESID 24 (A): -5.643 0.144 ----- -1.341 3.361 ----- RESID 25 (G): -2.170 ----- ----- -0.353 ----- ----- RESID 26 (G): 2.984 ----- ----- -2.008 ----- ----- RESID 27 (T): 1.776 -0.634 ----- 1.151 -1.834 ----- RESID 28 (D): -3.590 -0.189 ----- -2.776 -2.070 ----- RESID 29 (N): -0.023 -0.201 ----- 1.147 2.349 ----- RESID 30 (P): ----- 0.019 ----- 1.811 -1.257 ----- RESID 31 (H): 3.924 0.006 ----- -1.438 0.221 ----- RESID 32 (I): -3.315 -0.118 ----- -2.027 2.021 ----- RESID 33 (G): 4.817 ----- ----- 2.201 ----- ----- RESID 34 (D): 3.748 -0.207 ----- -1.257 -2.795 ----- RESID 35 (D): 1.633 -0.157 ----- 0.367 -0.493 ----- RESID 36 (P): ----- -0.145 ----- 0.246 0.375 ----- RESID 37 (S): 3.734 -0.513 ----- 2.791 -1.590 ----- RESID 38 (I): 2.526 0.068 ----- -1.455 -1.182 ----- RESID 39 (F): -3.742 0.346 ----- 1.482 0.799 ----- RESID 40 (I): -3.055 0.459 ----- -0.004 0.153 ----- RESID 41 (T): -0.191 0.280 ----- -0.288 -1.829 ----- RESID 42 (K): -1.842 -0.303 ----- 1.566 2.002 ----- RESID 43 (I): 0.251 -0.073 ----- 1.583 -1.162 ----- RESID 44 (I): -1.054 -0.247 ----- 0.104 0.256 ----- RESID 45 (P): ----- -0.203 ----- -0.340 -0.475 ----- RESID 46 (G): 4.916 ----- ----- 0.562 ----- ----- RESID 47 (G): -2.356 ----- ----- 0.713 ----- ----- RESID 48 (A): -0.702 -0.254 ----- 1.071 -1.393 ----- RESID 49 (A): -0.776 -0.046 ----- 0.190 0.775 ----- RESID 50 (A): 7.465 -0.453 ----- 1.235 0.013 ----- RESID 51 (Q): -0.751 -0.392 ----- 0.840 -0.697 ----- RESID 52 (D): -0.358 -0.367 ----- 1.723 2.240 ----- RESID 53 (G): -4.701 ----- ----- 1.370 ----- ----- RESID 54 (R): 1.764 0.193 ----- 2.403 5.346 ----- RESID 55 (L): -0.710 -0.866 ----- 1.273 -0.685 ----- RESID 56 (R): -2.957 -0.121 ----- -1.738 0.663 ----- RESID 57 (V): -1.822 -0.561 ----- 0.082 -0.915 ----- RESID 58 (N): 6.742 -0.406 ----- 2.915 -1.284 ----- RESID 59 (D): 3.436 -0.109 ----- 0.781 -1.565 ----- RESID 60 (S): 2.589 1.252 ----- -3.882 1.866 ----- RESID 61 (I): 0.626 -0.300 ----- -0.293 1.346 ----- RESID 62 (L): 2.632 -0.393 ----- 0.404 -0.103 ----- RESID 63 (F): -6.252 0.281 ----- -0.890 2.157 ----- RESID 64 (V): -1.137 -0.142 ----- -1.259 0.014 ----- RESID 65 (N): 2.244 -0.151 ----- 0.573 -1.759 ----- RESID 67 (V): 8.839 -0.660 ----- 2.609 -1.756 ----- RESID 68 (D): 5.311 -0.333 ----- -0.838 1.199 ----- RESID 69 (V): 3.355 0.466 ----- -3.907 -2.833 ----- RESID 70 (R): 3.374 0.191 ----- 1.762 0.823 ----- RESID 71 (E): 0.268 -0.157 ----- -1.262 -0.305 ----- RESID 72 (V): -0.031 0.152 ----- -1.601 0.453 ----- RESID 73 (T): -0.851 -0.290 ----- 0.958 0.076 ----- RESID 74 (H): 0.720 -0.393 ----- 1.052 -1.632 ----- RESID 75 (S): -3.547 -0.192 ----- 0.242 -0.181 ----- RESID 76 (A): 3.709 -0.146 ----- 1.083 -0.058 ----- RESID 77 (A): 2.481 -0.594 ----- 1.580 -1.272 ----- RESID 78 (V): -0.968 -0.596 ----- 1.764 0.508 ----- RESID 79 (E): -0.756 -0.088 ----- -0.343 -0.154 ----- RESID 80 (A): -0.035 -0.227 ----- 0.217 -1.541 ----- RESID 81 (L): -0.611 -0.383 ----- 1.294 -0.630 ----- RESID 82 (K): 3.421 -0.158 ----- 1.180 0.104 ----- RESID 83 (E): -2.948 0.175 ----- -2.412 -0.460 ----- RESID 84 (A): -1.969 -0.111 ----- 0.033 1.896 ----- RESID 85 (G): -0.323 ----- ----- -2.865 ----- ----- RESID 86 (S): 0.785 -0.544 ----- 2.776 -2.517 ----- RESID 87 (I): -2.017 -0.217 ----- 0.578 -1.033 ----- RESID 88 (V): 3.740 -0.374 ----- 1.169 -0.021 ----- RESID 89 (R): 1.005 -0.088 ----- 0.227 0.572 ----- RESID 90 (L): 5.564 0.090 ----- -0.769 -0.148 ----- RESID 91 (Y): 1.648 -0.017 ----- 1.000 -0.350 ----- RESID 92 (V): -0.684 0.456 ----- -0.336 0.398 ----- RESID 93 (M): -1.364 0.389 ----- -1.016 2.905 ----- RESID 94 (R): -0.933 0.077 ----- -0.168 1.604 ----- RESID 95 (R): -4.155 0.437 ----- -0.456 -0.372 ----- RESID 96 (K): 2.085 0.071 ----- -0.795 1.104 ----- DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 90 Average Difference: -0.237 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 94 Average Difference: 0.063 +/- 0.399 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: 1.420 ppm Count: 94 Average Difference: -0.098 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 1.491 ppm Count: 84 Average Difference: -0.105 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 127.526 -3.916 RESID 2 (A): HA 4.289 4.289 4.729 -0.440 RESID 2 (A): CA 52.690 52.690 51.599 1.091 RESID 2 (A): CB 19.373 19.373 20.287 -0.914 RESID 3 (M): N 119.242 119.242 122.397 -3.155 RESID 3 (M): HA 4.422 4.422 4.692 -0.270 RESID 3 (M): CA 55.333 55.333 55.362 -0.029 RESID 3 (M): CB 32.744 32.744 33.345 -0.601 RESID 4 (E): N 122.309 122.309 123.171 -0.862 RESID 4 (E): HA 4.300 4.300 4.578 -0.278 RESID 4 (E): CA 56.406 56.406 55.226 1.180 RESID 4 (E): CB 30.722 30.722 31.222 -0.500 RESID 5 (M): N 120.131 120.131 118.969 1.162 RESID 5 (M): HA 4.911 4.911 4.489 0.422 RESID 5 (M): CA 53.780 53.780 55.467 -1.687 RESID 5 (M): CB 34.203 34.203 33.324 0.879 RESID 6 (E): N 121.438 121.438 120.783 0.655 RESID 6 (E): HA 4.505 4.505 4.762 -0.257 RESID 6 (E): CA 54.355 54.355 55.207 -0.852 RESID 6 (E): CB 33.034 33.034 31.098 1.936 RESID 7 (Y): N 121.043 121.043 124.053 -3.010 RESID 7 (Y): HA 5.376 5.376 5.008 0.368 RESID 7 (Y): CA 56.096 56.096 57.076 -0.980 RESID 7 (Y): CB 41.311 41.311 40.453 0.858 RESID 8 (E): N 121.986 121.986 123.160 -1.174 RESID 8 (E): HA 4.386 4.386 4.811 -0.425 RESID 8 (E): CA 56.085 56.085 55.110 0.975 RESID 8 (E): CB 33.910 33.910 33.394 0.516 RESID 9 (E): N 125.727 125.727 124.429 1.298 RESID 9 (E): HA 5.138 5.138 5.090 0.048 RESID 9 (E): CA 54.805 54.805 55.587 -0.782 RESID 9 (E): CB 31.112 31.112 30.149 0.963 RESID 10 (I): N 130.210 130.210 127.963 2.247 RESID 10 (I): HA 3.943 3.943 4.461 -0.518 RESID 10 (I): CA 61.192 61.192 60.490 0.702 RESID 10 (I): CB 42.613 42.613 40.826 1.787 RESID 11 (T): N 124.067 124.067 119.561 4.506 RESID 11 (T): HA 5.212 5.212 4.628 0.584 RESID 11 (T): CA 61.750 61.750 61.395 0.355 RESID 11 (T): CB 69.466 69.466 69.446 0.020 RESID 12 (L): N 125.136 125.136 126.579 -1.443 RESID 12 (L): HA 4.706 4.706 4.790 -0.084 RESID 12 (L): CA 52.502 52.502 53.764 -1.262 RESID 12 (L): CB 46.328 46.328 45.687 0.641 RESID 13 (E): N 121.986 121.986 122.112 -0.126 RESID 13 (E): HA 4.907 4.907 4.838 0.069 RESID 13 (E): CA 54.265 54.265 55.341 -1.076 RESID 13 (E): CB 30.279 30.279 30.398 -0.120 RESID 14 (R): N 125.922 125.922 127.419 -1.497 RESID 14 (R): HA 3.543 3.543 4.216 -0.673 RESID 14 (R): CA 58.078 58.078 56.446 1.632 RESID 14 (R): CB 31.572 31.572 30.475 1.097 RESID 15 (G): N 113.035 113.035 113.615 -0.580 RESID 15 (G): CA 44.108 44.108 44.503 -0.395 RESID 16 (N): N 120.641 120.641 119.929 0.712 RESID 16 (N): HA 4.402 4.402 4.692 -0.290 RESID 16 (N): CA 55.880 55.880 54.571 1.309 RESID 16 (N): CB 38.063 38.063 38.852 -0.789 RESID 17 (S): N 111.943 111.943 113.796 -1.853 RESID 17 (S): HA 4.598 4.598 4.604 -0.006 RESID 17 (S): CA 56.829 56.829 59.084 -2.255 RESID 17 (S): CB 63.185 63.185 64.062 -0.877 RESID 18 (G): N 108.890 108.890 109.670 -0.780 RESID 18 (G): CA 44.643 44.643 44.479 0.164 RESID 19 (L): HA 4.188 4.188 3.886 0.302 RESID 19 (L): CA 56.420 56.420 57.136 -0.716 RESID 19 (L): CB 42.169 42.169 40.833 1.336 RESID 20 (G): N 106.101 106.101 105.481 0.620 RESID 20 (G): CA 46.362 46.362 44.939 1.423 RESID 21 (F): N 117.144 117.144 116.270 0.874 RESID 21 (F): HA 5.146 5.146 5.062 0.084 RESID 21 (F): CA 56.321 56.321 55.494 0.827 RESID 21 (F): CB 40.716 40.716 40.587 0.129 RESID 22 (S): N 113.822 113.822 115.435 -1.613 RESID 22 (S): HA 5.765 5.765 4.631 1.134 RESID 22 (S): CA 56.474 56.474 57.366 -0.892 RESID 22 (S): CB 65.095 65.095 65.864 -0.769 RESID 23 (I): N 114.674 114.674 119.877 -5.203 RESID 23 (I): HA 5.746 5.746 4.764 0.982 RESID 23 (I): CA 58.284 58.284 59.386 -1.102 RESID 23 (I): CB 42.679 42.679 39.256 3.423 RESID 24 (A): N 123.084 123.084 129.840 -6.756 RESID 24 (A): HA 5.041 5.041 4.781 0.260 RESID 24 (A): CA 49.567 49.567 50.993 -1.426 RESID 24 (A): CB 23.764 23.764 19.933 3.832 RESID 25 (G): N 106.991 106.991 108.658 -1.667 RESID 25 (G): CA 44.904 44.904 44.105 0.799 RESID 26 (G): N 108.474 108.474 106.047 2.427 RESID 26 (G): CA 43.533 43.533 45.432 -1.899 RESID 27 (T): N 113.603 113.603 114.111 -0.508 RESID 27 (T): HA 3.844 3.844 4.489 -0.645 RESID 27 (T): CA 64.151 64.151 63.576 0.575 RESID 27 (T): CB 67.979 67.979 69.430 -1.451 RESID 28 (D): N 116.979 116.979 120.779 -3.800 RESID 28 (D): HA 4.521 4.521 4.736 -0.215 RESID 28 (D): CA 51.997 51.997 55.160 -3.163 RESID 28 (D): CB 39.198 39.198 41.233 -2.035 RESID 29 (N): N 119.889 119.889 119.518 0.371 RESID 29 (N): HA 4.877 4.877 5.086 -0.209 RESID 29 (N): CA 52.786 52.786 51.667 1.119 RESID 29 (N): CB 41.288 41.288 39.391 1.897 RESID 30 (P): HA 4.588 4.588 4.667 -0.079 RESID 30 (P): CA 64.383 64.383 62.903 1.480 RESID 30 (P): CB 31.725 31.725 32.859 -1.134 RESID 31 (H): N 122.889 122.889 120.277 2.612 RESID 31 (H): HA 4.706 4.706 4.513 0.193 RESID 31 (H): CA 56.079 56.079 58.046 -1.967 RESID 31 (H): CB 30.648 30.648 30.893 -0.245 RESID 32 (I): N 115.082 115.082 114.152 0.930 RESID 32 (I): HA 3.996 3.996 4.516 -0.520 RESID 32 (I): CA 59.065 59.065 62.459 -3.394 RESID 32 (I): CB 40.233 40.233 39.583 0.650 RESID 33 (G): N 114.196 114.196 107.545 6.651 RESID 33 (G): CA 47.208 47.208 45.637 1.571 RESID 34 (D): N 124.358 124.358 119.079 5.279 RESID 34 (D): HA 4.587 4.587 4.445 0.142 RESID 34 (D): CA 52.616 52.616 54.530 -1.914 RESID 34 (D): CB 40.651 40.651 40.580 0.071 RESID 35 (D): N 123.575 123.575 122.450 1.125 RESID 35 (D): HA 4.777 4.777 4.962 -0.185 RESID 35 (D): CA 51.535 51.535 52.008 -0.473 RESID 35 (D): CB 41.908 41.908 42.442 -0.534 RESID 36 (P): HA 4.494 4.494 4.771 -0.277 RESID 36 (P): CA 63.320 63.320 63.287 0.033 RESID 36 (P): CB 32.945 32.945 32.613 0.332 RESID 37 (S): N 117.452 117.452 113.808 3.644 RESID 37 (S): HA 4.077 4.077 4.465 -0.388 RESID 37 (S): CA 60.109 60.109 57.540 2.569 RESID 37 (S): CB 63.043 63.043 64.318 -1.275 RESID 38 (I): N 123.464 123.464 122.577 0.887 RESID 38 (I): HA 4.678 4.678 4.406 0.272 RESID 38 (I): CA 57.491 57.491 59.034 -1.543 RESID 38 (I): CB 34.905 34.905 36.560 -1.655 RESID 39 (F): N 124.567 124.567 125.876 -1.309 RESID 39 (F): HA 5.342 5.342 4.821 0.521 RESID 39 (F): CA 56.573 56.573 55.870 0.703 RESID 39 (F): CB 44.095 44.095 43.089 1.006 RESID 40 (I): N 119.768 119.768 119.332 0.436 RESID 40 (I): HA 4.601 4.601 4.457 0.144 RESID 40 (I): CA 60.296 60.296 60.240 0.056 RESID 40 (I): CB 37.033 37.033 37.147 -0.114 RESID 41 (T): N 118.591 118.591 114.312 4.279 RESID 41 (T): HA 4.530 4.530 4.533 -0.003 RESID 41 (T): CA 62.101 62.101 61.726 0.375 RESID 41 (T): CB 68.728 68.728 70.864 -2.136 RESID 42 (K): N 121.511 121.511 123.272 -1.761 RESID 42 (K): HA 4.273 4.273 4.632 -0.359 RESID 42 (K): CA 56.565 56.565 55.275 1.290 RESID 42 (K): CB 36.076 36.076 34.020 2.057 RESID 43 (I): N 126.187 126.187 126.097 0.090 RESID 43 (I): HA 4.290 4.290 4.390 -0.100 RESID 43 (I): CA 59.922 59.922 58.286 1.636 RESID 43 (I): CB 38.183 38.183 39.380 -1.197 RESID 44 (I): N 128.532 128.532 129.714 -1.182 RESID 44 (I): HA 4.154 4.154 4.398 -0.244 RESID 44 (I): CA 59.019 59.019 59.042 -0.023 RESID 44 (I): CB 38.216 38.216 37.936 0.280 RESID 45 (P): HA 4.181 4.181 4.381 -0.200 RESID 45 (P): CA 64.113 64.113 64.530 -0.417 RESID 45 (P): CB 31.385 31.385 31.863 -0.478 RESID 46 (G): N 111.733 111.733 106.750 4.983 RESID 46 (G): CA 45.363 45.363 44.790 0.573 RESID 47 (G): N 106.686 106.686 109.012 -2.326 RESID 47 (G): CA 44.651 44.651 43.959 0.692 RESID 48 (A): N 120.883 120.883 121.908 -1.025 RESID 48 (A): HA 4.028 4.028 4.304 -0.276 RESID 48 (A): CA 55.583 55.583 54.168 1.415 RESID 48 (A): CB 17.954 17.954 19.456 -1.502 RESID 49 (A): N 119.457 119.457 120.430 -0.973 RESID 49 (A): HA 4.178 4.178 4.154 0.024 RESID 49 (A): CA 54.808 54.808 54.698 0.110 RESID 49 (A): CB 18.874 18.874 18.145 0.729 RESID 50 (A): N 127.017 127.017 119.464 7.553 RESID 50 (A): HA 3.913 3.913 4.373 -0.460 RESID 50 (A): CA 54.904 54.904 53.616 1.288 RESID 50 (A): CB 18.788 18.788 18.681 0.107 RESID 51 (Q): N 117.131 117.131 117.904 -0.773 RESID 51 (Q): HA 3.901 3.901 4.305 -0.404 RESID 51 (Q): CA 58.538 58.538 57.696 0.842 RESID 51 (Q): CB 28.698 28.698 29.411 -0.713 RESID 52 (D): N 118.091 118.091 118.445 -0.354 RESID 52 (D): HA 4.361 4.361 4.734 -0.373 RESID 52 (D): CA 56.900 56.900 55.178 1.722 RESID 52 (D): CB 43.711 43.711 41.461 2.250 RESID 53 (G): N 102.763 102.763 107.447 -4.684 RESID 53 (G): CA 46.365 46.365 44.973 1.392 RESID 54 (R): N 119.861 119.861 118.117 1.744 RESID 54 (R): HA 4.173 4.173 3.976 0.197 RESID 54 (R): CA 58.375 58.375 55.969 2.406 RESID 54 (R): CB 33.306 33.306 27.979 5.327 RESID 55 (L): N 120.459 120.459 121.233 -0.774 RESID 55 (L): HA 3.768 3.768 4.646 -0.878 RESID 55 (L): CA 55.238 55.238 54.042 1.196 RESID 55 (L): CB 43.340 43.340 44.097 -0.757 RESID 56 (R): N 122.213 122.213 125.116 -2.903 RESID 56 (R): HA 4.440 4.440 4.604 -0.164 RESID 56 (R): CA 53.209 53.209 54.967 -1.758 RESID 56 (R): CB 32.830 32.830 32.121 0.709 RESID 57 (V): N 120.461 120.461 122.621 -2.160 RESID 57 (V): HA 3.152 3.152 3.774 -0.622 RESID 57 (V): CA 65.524 65.524 65.459 0.065 RESID 57 (V): CB 31.161 31.161 32.074 -0.913 RESID 58 (N): N 120.800 120.800 114.503 6.297 RESID 58 (N): HA 4.290 4.290 4.641 -0.351 RESID 58 (N): CA 56.348 56.348 53.743 2.605 RESID 58 (N): CB 36.993 36.993 38.173 -1.180 RESID 59 (D): N 122.628 122.628 118.998 3.630 RESID 59 (D): HA 4.553 4.553 4.645 -0.092 RESID 59 (D): CA 56.411 56.411 55.899 0.512 RESID 59 (D): CB 40.700 40.700 42.011 -1.311 RESID 60 (S): N 115.152 115.152 112.248 2.904 RESID 60 (S): HA 5.391 5.391 4.164 1.227 RESID 60 (S): CA 55.105 55.105 58.442 -3.337 RESID 60 (S): CB 65.259 65.259 63.557 1.702 RESID 61 (I): N 123.216 123.216 125.942 -2.726 RESID 61 (I): HA 3.908 3.908 4.241 -0.333 RESID 61 (I): CA 61.464 61.464 61.899 -0.435 RESID 61 (I): CB 39.078 39.078 38.233 0.844 RESID 62 (L): N 126.711 126.711 124.836 1.875 RESID 62 (L): HA 4.200 4.200 4.557 -0.357 RESID 62 (L): CA 56.647 56.647 56.082 0.565 RESID 62 (L): CB 43.130 43.130 43.287 -0.157 RESID 63 (F): N 111.486 111.486 117.121 -5.635 RESID 63 (F): HA 5.443 5.443 5.175 0.268 RESID 63 (F): CA 56.125 56.125 56.804 -0.679 RESID 63 (F): CB 44.235 44.235 42.880 1.355 RESID 64 (V): N 120.758 120.758 115.950 4.808 RESID 64 (V): HA 4.309 4.309 5.025 -0.716 RESID 64 (V): CA 60.564 60.564 59.638 0.926 RESID 64 (V): CB 33.036 33.036 34.265 -1.229 RESID 65 (N): N 126.150 126.150 122.504 3.646 RESID 65 (N): HA 4.225 4.225 4.303 -0.078 RESID 65 (N): CA 56.045 56.045 55.935 0.110 RESID 65 (N): CB 36.248 36.248 38.304 -2.056 RESID 67 (V): N 124.346 124.346 116.489 7.857 RESID 67 (V): HA 3.817 3.817 4.559 -0.742 RESID 67 (V): CA 63.442 63.442 60.617 2.825 RESID 67 (V): CB 32.045 32.045 33.105 -1.060 RESID 68 (D): N 127.980 127.980 122.658 5.322 RESID 68 (D): HA 3.971 3.971 4.273 -0.302 RESID 68 (D): CA 53.085 53.085 53.729 -0.644 RESID 68 (D): CB 41.169 41.169 39.861 1.308 RESID 69 (V): N 120.432 120.432 117.162 3.270 RESID 69 (V): HA 4.637 4.637 4.056 0.581 RESID 69 (V): CA 58.985 58.985 62.455 -3.470 RESID 69 (V): CB 29.893 29.893 32.075 -2.182 RESID 70 (R): N 122.630 122.630 119.953 2.677 RESID 70 (R): HA 4.132 4.132 3.828 0.304 RESID 70 (R): CA 59.768 59.768 58.512 1.256 RESID 70 (R): CB 30.571 30.571 30.150 0.421 RESID 71 (E): N 120.164 120.164 117.636 2.528 RESID 71 (E): HA 4.293 4.293 4.445 -0.152 RESID 71 (E): CA 54.654 54.654 55.771 -1.117 RESID 71 (E): CB 30.330 30.330 30.947 -0.617 RESID 72 (V): N 118.241 118.241 119.413 -1.172 RESID 72 (V): HA 4.804 4.804 4.606 0.198 RESID 72 (V): CA 58.348 58.348 59.791 -1.442 RESID 72 (V): CB 35.987 35.987 35.437 0.550 RESID 73 (T): N 109.907 109.907 110.739 -0.832 RESID 73 (T): HA 4.311 4.311 4.607 -0.296 RESID 73 (T): CA 61.446 61.446 60.755 0.691 RESID 73 (T): CB 70.324 70.324 70.534 -0.210 RESID 74 (H): N 122.235 122.235 119.408 2.827 RESID 74 (H): HA 3.882 3.882 4.166 -0.284 RESID 74 (H): CA 61.669 61.669 60.007 1.662 RESID 74 (H): CB 28.523 28.523 28.872 -0.349 RESID 75 (S): N 111.076 111.076 116.359 -5.283 RESID 75 (S): HA 3.962 3.962 4.113 -0.151 RESID 75 (S): CA 61.889 61.889 60.374 1.515 RESID 75 (S): CB 62.708 62.708 62.192 0.516 RESID 76 (A): N 125.241 125.241 121.244 3.997 RESID 76 (A): HA 4.064 4.064 4.055 0.009 RESID 76 (A): CA 54.996 54.996 54.038 0.958 RESID 76 (A): CB 18.362 18.362 18.332 0.030 RESID 77 (A): N 123.063 123.063 120.071 2.992 RESID 77 (A): HA 3.800 3.800 4.390 -0.590 RESID 77 (A): CA 55.484 55.484 53.827 1.657 RESID 77 (A): CB 17.982 17.982 19.336 -1.354 RESID 78 (V): N 117.348 117.348 118.389 -1.041 RESID 78 (V): HA 3.116 3.116 3.782 -0.666 RESID 78 (V): CA 67.295 67.295 66.209 1.086 RESID 78 (V): CB 31.696 31.696 31.790 -0.094 RESID 79 (E): N 119.021 119.021 119.110 -0.089 RESID 79 (E): HA 3.872 3.872 4.028 -0.156 RESID 79 (E): CA 59.240 59.240 59.248 -0.008 RESID 79 (E): CB 29.089 29.089 29.075 0.014 RESID 80 (A): N 120.115 120.115 121.118 -1.003 RESID 80 (A): HA 3.968 3.968 4.251 -0.283 RESID 80 (A): CA 54.713 54.713 54.398 0.315 RESID 80 (A): CB 17.056 17.056 18.439 -1.383 RESID 81 (L): N 116.561 116.561 116.338 0.223 RESID 81 (L): HA 3.801 3.801 4.316 -0.515 RESID 81 (L): CA 58.295 58.295 56.459 1.835 RESID 81 (L): CB 41.622 41.622 42.227 -0.605 RESID 82 (K): N 121.600 121.600 116.762 4.838 RESID 82 (K): HA 3.964 3.964 4.195 -0.231 RESID 82 (K): CA 59.850 59.850 58.499 1.351 RESID 82 (K): CB 32.862 32.862 33.142 -0.280 RESID 83 (E): N 115.395 115.395 117.864 -2.469 RESID 83 (E): HA 4.309 4.309 4.301 0.008 RESID 83 (E): CA 56.126 56.126 57.046 -0.920 RESID 83 (E): CB 28.854 28.854 29.933 -1.079 RESID 84 (A): N 119.693 119.693 121.796 -2.103 RESID 84 (A): HA 4.115 4.115 4.218 -0.103 RESID 84 (A): CA 53.396 53.396 53.486 -0.090 RESID 84 (A): CB 20.526 20.526 18.803 1.723 RESID 85 (G): N 104.439 104.439 105.588 -1.149 RESID 85 (G): CA 43.766 43.766 45.733 -1.967 RESID 86 (S): N 115.110 115.110 113.857 1.253 RESID 86 (S): HA 4.129 4.129 4.600 -0.471 RESID 86 (S): CA 61.282 61.282 59.175 2.107 RESID 86 (S): CB 63.430 63.430 64.024 -0.594 RESID 87 (I): N 120.535 120.535 123.698 -3.163 RESID 87 (I): HA 4.643 4.643 4.913 -0.270 RESID 87 (I): CA 59.954 59.954 58.863 1.091 RESID 87 (I): CB 38.233 38.233 39.262 -1.029 RESID 88 (V): N 127.851 127.851 121.945 5.906 RESID 88 (V): HA 4.258 4.258 4.693 -0.435 RESID 88 (V): CA 61.734 61.734 60.338 1.396 RESID 88 (V): CB 34.214 34.214 34.769 -0.555 RESID 89 (R): N 127.712 127.712 126.651 1.061 RESID 89 (R): HA 4.791 4.791 4.993 -0.202 RESID 89 (R): CA 54.776 54.776 54.405 0.371 RESID 89 (R): CB 30.802 30.802 30.559 0.243 RESID 90 (L): N 127.483 127.483 122.505 4.978 RESID 90 (L): HA 5.131 5.131 4.944 0.187 RESID 90 (L): CA 52.914 52.914 53.218 -0.304 RESID 90 (L): CB 44.107 44.107 42.552 1.555 RESID 91 (Y): N 125.830 125.830 125.900 -0.070 RESID 91 (Y): HA 5.349 5.349 5.406 -0.057 RESID 91 (Y): CA 56.951 56.951 55.725 1.226 RESID 91 (Y): CB 40.246 40.246 40.262 -0.016 RESID 92 (V): N 121.091 121.091 122.265 -1.174 RESID 92 (V): HA 5.474 5.474 4.978 0.496 RESID 92 (V): CA 58.412 58.412 58.884 -0.472 RESID 92 (V): CB 35.357 35.357 35.200 0.157 RESID 93 (M): N 118.712 118.712 119.614 -0.902 RESID 93 (M): HA 5.103 5.103 4.794 0.309 RESID 93 (M): CA 53.151 53.151 54.618 -1.467 RESID 93 (M): CB 36.981 36.981 34.891 2.090 RESID 94 (R): N 122.359 122.359 122.993 -0.634 RESID 94 (R): HA 4.840 4.840 4.775 0.065 RESID 94 (R): CA 54.005 54.005 54.340 -0.335 RESID 94 (R): CB 34.135 34.135 32.906 1.229 RESID 95 (R): N 120.747 120.747 124.548 -3.801 RESID 95 (R): HA 4.616 4.616 4.222 0.394 RESID 95 (R): CA 55.548 55.548 56.294 -0.746 RESID 95 (R): CB 30.811 30.811 31.067 -0.256 RESID 96 (K): N 125.436 125.436 123.959 1.477 RESID 96 (K): HA 4.364 4.364 4.489 -0.125 RESID 96 (K): CA 54.511 54.511 55.151 -0.640 RESID 96 (K): CB 32.775 32.775 31.449 1.326 N HA C CA CB H RESID 3 (M): -3.155 -0.270 ----- -0.029 -0.601 ----- RESID 4 (E): -0.862 -0.278 ----- 1.180 -0.500 ----- RESID 5 (M): 1.162 0.422 ----- -1.687 0.879 ----- RESID 6 (E): 0.655 -0.257 ----- -0.852 1.936 ----- RESID 7 (Y): -3.010 0.368 ----- -0.980 0.858 ----- RESID 8 (E): -1.174 -0.425 ----- 0.975 0.516 ----- RESID 9 (E): 1.298 0.048 ----- -0.782 0.963 ----- RESID 10 (I): 2.247 -0.518 ----- 0.702 1.787 ----- RESID 11 (T): 4.506 0.584 ----- 0.355 0.020 ----- RESID 12 (L): -1.443 -0.084 ----- -1.262 0.641 ----- RESID 13 (E): -0.126 0.069 ----- -1.076 -0.120 ----- RESID 14 (R): -1.497 -0.673 ----- 1.632 1.097 ----- RESID 15 (G): -0.580 ----- ----- -0.395 ----- ----- RESID 16 (N): 0.712 -0.290 ----- 1.309 -0.789 ----- RESID 17 (S): -1.853 -0.006 ----- -2.255 -0.877 ----- RESID 18 (G): -0.780 ----- ----- 0.164 ----- ----- RESID 19 (L): ----- 0.302 ----- -0.716 1.336 ----- RESID 20 (G): 0.620 ----- ----- 1.423 ----- ----- RESID 21 (F): 0.874 0.084 ----- 0.827 0.129 ----- RESID 22 (S): -1.613 1.134 ----- -0.892 -0.769 ----- RESID 23 (I): -5.203 0.982 ----- -1.102 3.423 ----- RESID 24 (A): -6.756 0.260 ----- -1.426 3.832 ----- RESID 25 (G): -1.667 ----- ----- 0.799 ----- ----- RESID 26 (G): 2.427 ----- ----- -1.899 ----- ----- RESID 27 (T): -0.508 -0.645 ----- 0.575 -1.451 ----- RESID 28 (D): -3.800 -0.215 ----- -3.163 -2.035 ----- RESID 29 (N): 0.371 -0.209 ----- 1.119 1.897 ----- RESID 30 (P): ----- -0.079 ----- 1.480 -1.134 ----- RESID 31 (H): 2.612 0.193 ----- -1.967 -0.245 ----- RESID 32 (I): 0.930 -0.520 ----- -3.394 0.650 ----- RESID 33 (G): 6.651 ----- ----- 1.571 ----- ----- RESID 34 (D): 5.279 0.142 ----- -1.914 0.071 ----- RESID 35 (D): 1.125 -0.185 ----- -0.473 -0.534 ----- RESID 36 (P): ----- -0.277 ----- 0.033 0.332 ----- RESID 37 (S): 3.644 -0.388 ----- 2.569 -1.275 ----- RESID 38 (I): 0.887 0.272 ----- -1.543 -1.655 ----- RESID 39 (F): -1.309 0.521 ----- 0.703 1.006 ----- RESID 40 (I): 0.436 0.144 ----- 0.056 -0.114 ----- RESID 41 (T): 4.279 -0.003 ----- 0.375 -2.136 ----- RESID 42 (K): -1.761 -0.359 ----- 1.290 2.057 ----- RESID 43 (I): 0.090 -0.100 ----- 1.636 -1.197 ----- RESID 44 (I): -1.182 -0.244 ----- -0.023 0.280 ----- RESID 45 (P): ----- -0.200 ----- -0.417 -0.478 ----- RESID 46 (G): 4.983 ----- ----- 0.573 ----- ----- RESID 47 (G): -2.326 ----- ----- 0.692 ----- ----- RESID 48 (A): -1.025 -0.276 ----- 1.415 -1.502 ----- RESID 49 (A): -0.973 0.024 ----- 0.110 0.729 ----- RESID 50 (A): 7.553 -0.460 ----- 1.288 0.107 ----- RESID 51 (Q): -0.773 -0.404 ----- 0.842 -0.713 ----- RESID 52 (D): -0.354 -0.373 ----- 1.722 2.250 ----- RESID 53 (G): -4.684 ----- ----- 1.392 ----- ----- RESID 54 (R): 1.744 0.197 ----- 2.406 5.327 ----- RESID 55 (L): -0.774 -0.878 ----- 1.196 -0.757 ----- RESID 56 (R): -2.903 -0.164 ----- -1.758 0.709 ----- RESID 57 (V): -2.160 -0.622 ----- 0.065 -0.913 ----- RESID 58 (N): 6.297 -0.351 ----- 2.605 -1.180 ----- RESID 59 (D): 3.630 -0.092 ----- 0.512 -1.311 ----- RESID 60 (S): 2.904 1.227 ----- -3.337 1.702 ----- RESID 61 (I): -2.726 -0.333 ----- -0.435 0.844 ----- RESID 62 (L): 1.875 -0.357 ----- 0.565 -0.157 ----- RESID 63 (F): -5.635 0.268 ----- -0.679 1.355 ----- RESID 64 (V): 4.808 -0.716 ----- 0.926 -1.229 ----- RESID 65 (N): 3.646 -0.078 ----- 0.110 -2.056 ----- RESID 67 (V): 7.857 -0.742 ----- 2.825 -1.060 ----- RESID 68 (D): 5.322 -0.302 ----- -0.644 1.308 ----- RESID 69 (V): 3.270 0.581 ----- -3.470 -2.182 ----- RESID 70 (R): 2.677 0.304 ----- 1.256 0.421 ----- RESID 71 (E): 2.528 -0.152 ----- -1.117 -0.617 ----- RESID 72 (V): -1.172 0.198 ----- -1.442 0.550 ----- RESID 73 (T): -0.832 -0.296 ----- 0.691 -0.210 ----- RESID 74 (H): 2.827 -0.284 ----- 1.662 -0.349 ----- RESID 75 (S): -5.283 -0.151 ----- 1.515 0.516 ----- RESID 76 (A): 3.997 0.009 ----- 0.958 0.030 ----- RESID 77 (A): 2.992 -0.590 ----- 1.657 -1.354 ----- RESID 78 (V): -1.041 -0.666 ----- 1.086 -0.094 ----- RESID 79 (E): -0.089 -0.156 ----- -0.008 0.014 ----- RESID 80 (A): -1.003 -0.283 ----- 0.315 -1.383 ----- RESID 81 (L): 0.223 -0.515 ----- 1.835 -0.605 ----- RESID 82 (K): 4.838 -0.231 ----- 1.351 -0.280 ----- RESID 83 (E): -2.469 0.008 ----- -0.920 -1.079 ----- RESID 84 (A): -2.103 -0.103 ----- -0.090 1.723 ----- RESID 85 (G): -1.149 ----- ----- -1.967 ----- ----- RESID 86 (S): 1.253 -0.471 ----- 2.107 -0.594 ----- RESID 87 (I): -3.163 -0.270 ----- 1.091 -1.029 ----- RESID 88 (V): 5.906 -0.435 ----- 1.396 -0.555 ----- RESID 89 (R): 1.061 -0.202 ----- 0.371 0.243 ----- RESID 90 (L): 4.978 0.187 ----- -0.304 1.555 ----- RESID 91 (Y): -0.070 -0.057 ----- 1.226 -0.016 ----- RESID 92 (V): -1.174 0.496 ----- -0.472 0.157 ----- RESID 93 (M): -0.902 0.309 ----- -1.467 2.090 ----- RESID 94 (R): -0.634 0.065 ----- -0.335 1.229 ----- RESID 95 (R): -3.801 0.394 ----- -0.746 -0.256 ----- RESID 96 (K): 1.477 -0.125 ----- -0.640 1.326 ----- DATA CS_STAT_INFO N RMS: 3.108 ppm Count: 90 Average Difference: -0.423 +/- 3.097 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 94 Average Difference: 0.091 +/- 0.397 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: 1.391 ppm Count: 94 Average Difference: -0.123 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 84 Average Difference: -0.114 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 124.573 -0.963 RESID 2 (A): HA 4.289 4.289 4.752 -0.463 RESID 2 (A): CA 52.690 52.690 52.011 0.678 RESID 2 (A): CB 19.373 19.373 19.862 -0.489 RESID 3 (M): N 119.242 119.242 121.318 -2.076 RESID 3 (M): HA 4.422 4.422 4.739 -0.317 RESID 3 (M): CA 55.333 55.333 54.815 0.518 RESID 3 (M): CB 32.744 32.744 33.564 -0.820 RESID 4 (E): N 122.309 122.309 122.702 -0.393 RESID 4 (E): HA 4.300 4.300 4.807 -0.507 RESID 4 (E): CA 56.406 56.406 55.396 1.010 RESID 4 (E): CB 30.722 30.722 31.951 -1.229 RESID 5 (M): N 120.131 120.131 118.105 2.026 RESID 5 (M): HA 4.911 4.911 5.029 -0.118 RESID 5 (M): CA 53.780 53.780 54.477 -0.698 RESID 5 (M): CB 34.203 34.203 34.155 0.048 RESID 6 (E): N 121.438 121.438 120.642 0.796 RESID 6 (E): HA 4.505 4.505 4.767 -0.262 RESID 6 (E): CA 54.355 54.355 55.675 -1.319 RESID 6 (E): CB 33.034 33.034 32.621 0.413 RESID 7 (Y): N 121.043 121.043 123.196 -2.153 RESID 7 (Y): HA 5.376 5.376 4.948 0.428 RESID 7 (Y): CA 56.096 56.096 57.377 -1.281 RESID 7 (Y): CB 41.311 41.311 40.134 1.177 RESID 8 (E): N 121.986 121.986 123.521 -1.535 RESID 8 (E): HA 4.386 4.386 4.818 -0.432 RESID 8 (E): CA 56.085 56.085 54.890 1.195 RESID 8 (E): CB 33.910 33.910 33.333 0.577 RESID 9 (E): N 125.727 125.727 125.200 0.527 RESID 9 (E): HA 5.138 5.138 5.038 0.100 RESID 9 (E): CA 54.805 54.805 55.580 -0.775 RESID 9 (E): CB 31.112 31.112 30.151 0.961 RESID 10 (I): N 130.210 130.210 127.548 2.662 RESID 10 (I): HA 3.943 3.943 4.505 -0.562 RESID 10 (I): CA 61.192 61.192 60.421 0.771 RESID 10 (I): CB 42.613 42.613 40.824 1.789 RESID 11 (T): N 124.067 124.067 119.481 4.586 RESID 11 (T): HA 5.212 5.212 4.882 0.330 RESID 11 (T): CA 61.750 61.750 60.950 0.800 RESID 11 (T): CB 69.466 69.466 69.713 -0.246 RESID 12 (L): N 125.136 125.136 125.499 -0.363 RESID 12 (L): HA 4.706 4.706 4.831 -0.125 RESID 12 (L): CA 52.502 52.502 53.236 -0.735 RESID 12 (L): CB 46.328 46.328 45.790 0.538 RESID 13 (E): N 121.986 121.986 121.168 0.818 RESID 13 (E): HA 4.907 4.907 5.027 -0.120 RESID 13 (E): CA 54.265 54.265 55.670 -1.405 RESID 13 (E): CB 30.279 30.279 30.948 -0.669 RESID 14 (R): N 125.922 125.922 125.576 0.346 RESID 14 (R): HA 3.543 3.543 4.433 -0.890 RESID 14 (R): CA 58.078 58.078 55.610 2.468 RESID 14 (R): CB 31.572 31.572 30.900 0.672 RESID 15 (G): N 113.035 113.035 117.223 -4.188 RESID 15 (G): CA 44.108 44.108 46.538 -2.430 RESID 16 (N): N 120.641 120.641 120.886 -0.245 RESID 16 (N): HA 4.402 4.402 4.601 -0.199 RESID 16 (N): CA 55.880 55.880 55.321 0.560 RESID 16 (N): CB 38.063 38.063 38.495 -0.432 RESID 17 (S): N 111.943 111.943 114.617 -2.674 RESID 17 (S): HA 4.598 4.598 4.514 0.084 RESID 17 (S): CA 56.829 56.829 58.387 -1.558 RESID 17 (S): CB 63.185 63.185 64.181 -0.996 RESID 18 (G): N 108.890 108.890 110.608 -1.718 RESID 18 (G): CA 44.643 44.643 44.686 -0.043 RESID 19 (L): HA 4.188 4.188 4.145 0.043 RESID 19 (L): CA 56.420 56.420 54.933 1.487 RESID 19 (L): CB 42.169 42.169 42.334 -0.165 RESID 20 (G): N 106.101 106.101 114.226 -8.125 RESID 20 (G): CA 46.362 46.362 44.532 1.830 RESID 21 (F): N 117.144 117.144 118.063 -0.919 RESID 21 (F): HA 5.146 5.146 4.957 0.189 RESID 21 (F): CA 56.321 56.321 55.819 0.502 RESID 21 (F): CB 40.716 40.716 40.698 0.018 RESID 22 (S): N 113.822 113.822 115.019 -1.197 RESID 22 (S): HA 5.765 5.765 4.692 1.073 RESID 22 (S): CA 56.474 56.474 57.501 -1.027 RESID 22 (S): CB 65.095 65.095 65.322 -0.227 RESID 23 (I): N 114.674 114.674 120.592 -5.918 RESID 23 (I): HA 5.746 5.746 4.649 1.097 RESID 23 (I): CA 58.284 58.284 59.614 -1.330 RESID 23 (I): CB 42.679 42.679 39.020 3.659 RESID 24 (A): N 123.084 123.084 129.028 -5.944 RESID 24 (A): HA 5.041 5.041 4.757 0.284 RESID 24 (A): CA 49.567 49.567 51.111 -1.544 RESID 24 (A): CB 23.764 23.764 20.237 3.527 RESID 25 (G): N 106.991 106.991 109.084 -2.093 RESID 25 (G): CA 44.904 44.904 45.590 -0.686 RESID 26 (G): N 108.474 108.474 105.846 2.628 RESID 26 (G): CA 43.533 43.533 45.478 -1.945 RESID 27 (T): N 113.603 113.603 112.330 1.273 RESID 27 (T): HA 3.844 3.844 4.342 -0.498 RESID 27 (T): CA 64.151 64.151 63.482 0.669 RESID 27 (T): CB 67.979 67.979 69.900 -1.921 RESID 28 (D): N 116.979 116.979 121.226 -4.247 RESID 28 (D): HA 4.521 4.521 4.692 -0.171 RESID 28 (D): CA 51.997 51.997 55.253 -3.256 RESID 28 (D): CB 39.198 39.198 41.127 -1.929 RESID 29 (N): N 119.889 119.889 120.234 -0.345 RESID 29 (N): HA 4.877 4.877 5.275 -0.398 RESID 29 (N): CA 52.786 52.786 50.809 1.977 RESID 29 (N): CB 41.288 41.288 39.546 1.742 RESID 30 (P): HA 4.588 4.588 4.652 -0.064 RESID 30 (P): CA 64.383 64.383 63.105 1.278 RESID 30 (P): CB 31.725 31.725 32.595 -0.870 RESID 31 (H): N 122.889 122.889 120.040 2.849 RESID 31 (H): HA 4.706 4.706 4.748 -0.042 RESID 31 (H): CA 56.079 56.079 57.239 -1.160 RESID 31 (H): CB 30.648 30.648 31.245 -0.597 RESID 32 (I): N 115.082 115.082 119.868 -4.786 RESID 32 (I): HA 3.996 3.996 4.061 -0.065 RESID 32 (I): CA 59.065 59.065 61.245 -2.180 RESID 32 (I): CB 40.233 40.233 38.123 2.110 RESID 33 (G): N 114.196 114.196 110.237 3.959 RESID 33 (G): CA 47.208 47.208 45.051 2.157 RESID 34 (D): N 124.358 124.358 120.292 4.066 RESID 34 (D): HA 4.587 4.587 4.669 -0.082 RESID 34 (D): CA 52.616 52.616 53.676 -1.060 RESID 34 (D): CB 40.651 40.651 41.996 -1.345 RESID 35 (D): N 123.575 123.575 122.401 1.174 RESID 35 (D): HA 4.777 4.777 4.912 -0.135 RESID 35 (D): CA 51.535 51.535 52.876 -1.341 RESID 35 (D): CB 41.908 41.908 41.894 0.014 RESID 36 (P): HA 4.494 4.494 4.664 -0.170 RESID 36 (P): CA 63.320 63.320 63.404 -0.084 RESID 36 (P): CB 32.945 32.945 32.439 0.506 RESID 37 (S): N 117.452 117.452 114.920 2.532 RESID 37 (S): HA 4.077 4.077 4.321 -0.244 RESID 37 (S): CA 60.109 60.109 57.915 2.194 RESID 37 (S): CB 63.043 63.043 63.563 -0.520 RESID 38 (I): N 123.464 123.464 124.439 -0.975 RESID 38 (I): HA 4.678 4.678 4.440 0.238 RESID 38 (I): CA 57.491 57.491 58.757 -1.266 RESID 38 (I): CB 34.905 34.905 36.560 -1.655 RESID 39 (F): N 124.567 124.567 124.110 0.457 RESID 39 (F): HA 5.342 5.342 4.735 0.607 RESID 39 (F): CA 56.573 56.573 56.303 0.270 RESID 39 (F): CB 44.095 44.095 42.999 1.096 RESID 40 (I): N 119.768 119.768 118.531 1.237 RESID 40 (I): HA 4.601 4.601 4.452 0.149 RESID 40 (I): CA 60.296 60.296 60.489 -0.193 RESID 40 (I): CB 37.033 37.033 37.401 -0.368 RESID 41 (T): N 118.591 118.591 119.021 -0.430 RESID 41 (T): HA 4.530 4.530 4.491 0.039 RESID 41 (T): CA 62.101 62.101 62.411 -0.310 RESID 41 (T): CB 68.728 68.728 70.540 -1.812 RESID 42 (K): N 121.511 121.511 123.699 -2.188 RESID 42 (K): HA 4.273 4.273 4.708 -0.435 RESID 42 (K): CA 56.565 56.565 54.981 1.584 RESID 42 (K): CB 36.076 36.076 34.073 2.003 RESID 43 (I): N 126.187 126.187 124.582 1.605 RESID 43 (I): HA 4.290 4.290 4.449 -0.159 RESID 43 (I): CA 59.922 59.922 58.105 1.817 RESID 43 (I): CB 38.183 38.183 39.390 -1.207 RESID 44 (I): N 128.532 128.532 129.433 -0.901 RESID 44 (I): HA 4.154 4.154 4.405 -0.251 RESID 44 (I): CA 59.019 59.019 58.943 0.076 RESID 44 (I): CB 38.216 38.216 37.994 0.222 RESID 45 (P): HA 4.181 4.181 4.377 -0.196 RESID 45 (P): CA 64.113 64.113 64.494 -0.381 RESID 45 (P): CB 31.385 31.385 31.887 -0.502 RESID 46 (G): N 111.733 111.733 106.775 4.958 RESID 46 (G): CA 45.363 45.363 44.821 0.542 RESID 47 (G): N 106.686 106.686 108.829 -2.143 RESID 47 (G): CA 44.651 44.651 43.737 0.914 RESID 48 (A): N 120.883 120.883 121.480 -0.597 RESID 48 (A): HA 4.028 4.028 4.244 -0.216 RESID 48 (A): CA 55.583 55.583 54.344 1.239 RESID 48 (A): CB 17.954 17.954 19.194 -1.240 RESID 49 (A): N 119.457 119.457 120.074 -0.617 RESID 49 (A): HA 4.178 4.178 4.070 0.108 RESID 49 (A): CA 54.808 54.808 54.414 0.394 RESID 49 (A): CB 18.874 18.874 18.490 0.384 RESID 50 (A): N 127.017 127.017 118.753 8.264 RESID 50 (A): HA 3.913 3.913 4.541 -0.628 RESID 50 (A): CA 54.904 54.904 53.665 1.239 RESID 50 (A): CB 18.788 18.788 18.731 0.057 RESID 51 (Q): N 117.131 117.131 117.622 -0.491 RESID 51 (Q): HA 3.901 3.901 4.342 -0.441 RESID 51 (Q): CA 58.538 58.538 57.291 1.247 RESID 51 (Q): CB 28.698 28.698 29.436 -0.739 RESID 52 (D): N 118.091 118.091 119.469 -1.378 RESID 52 (D): HA 4.361 4.361 4.736 -0.375 RESID 52 (D): CA 56.900 56.900 55.410 1.490 RESID 52 (D): CB 43.711 43.711 41.759 1.952 RESID 53 (G): N 102.763 102.763 107.159 -4.396 RESID 53 (G): CA 46.365 46.365 45.736 0.629 RESID 54 (R): N 119.861 119.861 116.151 3.710 RESID 54 (R): HA 4.173 4.173 4.259 -0.086 RESID 54 (R): CA 58.375 58.375 56.287 2.088 RESID 54 (R): CB 33.306 33.306 31.538 1.768 RESID 55 (L): N 120.459 120.459 123.740 -3.281 RESID 55 (L): HA 3.768 3.768 4.311 -0.543 RESID 55 (L): CA 55.238 55.238 54.993 0.245 RESID 55 (L): CB 43.340 43.340 43.001 0.339 RESID 56 (R): N 122.213 122.213 125.582 -3.369 RESID 56 (R): HA 4.440 4.440 4.522 -0.082 RESID 56 (R): CA 53.209 53.209 54.994 -1.785 RESID 56 (R): CB 32.830 32.830 32.124 0.706 RESID 57 (V): N 120.461 120.461 122.067 -1.606 RESID 57 (V): HA 3.152 3.152 3.703 -0.551 RESID 57 (V): CA 65.524 65.524 65.481 0.043 RESID 57 (V): CB 31.161 31.161 32.199 -1.038 RESID 58 (N): N 120.800 120.800 114.569 6.231 RESID 58 (N): HA 4.290 4.290 4.666 -0.376 RESID 58 (N): CA 56.348 56.348 53.851 2.497 RESID 58 (N): CB 36.993 36.993 37.926 -0.933 RESID 59 (D): N 122.628 122.628 119.298 3.330 RESID 59 (D): HA 4.553 4.553 4.624 -0.071 RESID 59 (D): CA 56.411 56.411 55.990 0.421 RESID 59 (D): CB 40.700 40.700 41.990 -1.290 RESID 60 (S): N 115.152 115.152 112.081 3.071 RESID 60 (S): HA 5.391 5.391 4.199 1.192 RESID 60 (S): CA 55.105 55.105 59.447 -4.342 RESID 60 (S): CB 65.259 65.259 63.510 1.749 RESID 61 (I): N 123.216 123.216 121.836 1.380 RESID 61 (I): HA 3.908 3.908 4.152 -0.244 RESID 61 (I): CA 61.464 61.464 61.502 -0.038 RESID 61 (I): CB 39.078 39.078 38.087 0.991 RESID 62 (L): N 126.711 126.711 123.484 3.227 RESID 62 (L): HA 4.200 4.200 4.584 -0.384 RESID 62 (L): CA 56.647 56.647 55.989 0.658 RESID 62 (L): CB 43.130 43.130 43.308 -0.178 RESID 63 (F): N 111.486 111.486 117.826 -6.340 RESID 63 (F): HA 5.443 5.443 5.135 0.308 RESID 63 (F): CA 56.125 56.125 57.024 -0.899 RESID 63 (F): CB 44.235 44.235 42.181 2.054 RESID 64 (V): N 120.758 120.758 122.149 -1.391 RESID 64 (V): HA 4.309 4.309 4.533 -0.224 RESID 64 (V): CA 60.564 60.564 61.342 -0.778 RESID 64 (V): CB 33.036 33.036 32.795 0.241 RESID 65 (N): N 126.150 126.150 123.332 2.818 RESID 65 (N): HA 4.225 4.225 4.379 -0.154 RESID 65 (N): CA 56.045 56.045 55.626 0.419 RESID 65 (N): CB 36.248 36.248 37.684 -1.436 RESID 67 (V): N 124.346 124.346 117.292 7.054 RESID 67 (V): HA 3.817 3.817 4.602 -0.785 RESID 67 (V): CA 63.442 63.442 61.221 2.221 RESID 67 (V): CB 32.045 32.045 33.429 -1.384 RESID 68 (D): N 127.980 127.980 123.133 4.847 RESID 68 (D): HA 3.971 3.971 4.294 -0.323 RESID 68 (D): CA 53.085 53.085 53.775 -0.690 RESID 68 (D): CB 41.169 41.169 39.797 1.372 RESID 69 (V): N 120.432 120.432 116.899 3.533 RESID 69 (V): HA 4.637 4.637 4.099 0.538 RESID 69 (V): CA 58.985 58.985 63.274 -4.289 RESID 69 (V): CB 29.893 29.893 32.317 -2.424 RESID 70 (R): N 122.630 122.630 118.465 4.165 RESID 70 (R): HA 4.132 4.132 3.857 0.275 RESID 70 (R): CA 59.768 59.768 58.111 1.657 RESID 70 (R): CB 30.571 30.571 29.769 0.802 RESID 71 (E): N 120.164 120.164 119.432 0.732 RESID 71 (E): HA 4.293 4.293 4.453 -0.160 RESID 71 (E): CA 54.654 54.654 55.747 -1.093 RESID 71 (E): CB 30.330 30.330 30.721 -0.391 RESID 72 (V): N 118.241 118.241 118.047 0.194 RESID 72 (V): HA 4.804 4.804 4.583 0.221 RESID 72 (V): CA 58.348 58.348 59.877 -1.529 RESID 72 (V): CB 35.987 35.987 35.735 0.252 RESID 73 (T): N 109.907 109.907 111.394 -1.487 RESID 73 (T): HA 4.311 4.311 4.622 -0.311 RESID 73 (T): CA 61.446 61.446 60.466 0.980 RESID 73 (T): CB 70.324 70.324 70.132 0.192 RESID 74 (H): N 122.235 122.235 119.353 2.882 RESID 74 (H): HA 3.882 3.882 4.259 -0.377 RESID 74 (H): CA 61.669 61.669 59.678 1.991 RESID 74 (H): CB 28.523 28.523 29.052 -0.529 RESID 75 (S): N 111.076 111.076 115.650 -4.574 RESID 75 (S): HA 3.962 3.962 4.180 -0.218 RESID 75 (S): CA 61.889 61.889 61.376 0.513 RESID 75 (S): CB 62.708 62.708 62.334 0.374 RESID 76 (A): N 125.241 125.241 121.315 3.926 RESID 76 (A): HA 4.064 4.064 4.205 -0.141 RESID 76 (A): CA 54.996 54.996 53.858 1.138 RESID 76 (A): CB 18.362 18.362 18.390 -0.028 RESID 77 (A): N 123.063 123.063 120.102 2.961 RESID 77 (A): HA 3.800 3.800 4.389 -0.589 RESID 77 (A): CA 55.484 55.484 53.675 1.809 RESID 77 (A): CB 17.982 17.982 19.461 -1.479 RESID 78 (V): N 117.348 117.348 118.323 -0.975 RESID 78 (V): HA 3.116 3.116 3.699 -0.583 RESID 78 (V): CA 67.295 67.295 66.236 1.059 RESID 78 (V): CB 31.696 31.696 31.973 -0.277 RESID 79 (E): N 119.021 119.021 119.657 -0.636 RESID 79 (E): HA 3.872 3.872 4.045 -0.173 RESID 79 (E): CA 59.240 59.240 59.187 0.053 RESID 79 (E): CB 29.089 29.089 29.298 -0.209 RESID 80 (A): N 120.115 120.115 120.309 -0.194 RESID 80 (A): HA 3.968 3.968 4.264 -0.296 RESID 80 (A): CA 54.713 54.713 54.092 0.621 RESID 80 (A): CB 17.056 17.056 18.759 -1.703 RESID 81 (L): N 116.561 116.561 116.945 -0.384 RESID 81 (L): HA 3.801 3.801 4.240 -0.439 RESID 81 (L): CA 58.295 58.295 57.019 1.276 RESID 81 (L): CB 41.622 41.622 42.502 -0.880 RESID 82 (K): N 121.600 121.600 117.602 3.998 RESID 82 (K): HA 3.964 3.964 4.113 -0.149 RESID 82 (K): CA 59.850 59.850 58.685 1.165 RESID 82 (K): CB 32.862 32.862 32.664 0.198 RESID 83 (E): N 115.395 115.395 117.604 -2.209 RESID 83 (E): HA 4.309 4.309 4.261 0.048 RESID 83 (E): CA 56.126 56.126 57.068 -0.942 RESID 83 (E): CB 28.854 28.854 29.784 -0.930 RESID 84 (A): N 119.693 119.693 121.722 -2.029 RESID 84 (A): HA 4.115 4.115 4.227 -0.112 RESID 84 (A): CA 53.396 53.396 53.394 0.002 RESID 84 (A): CB 20.526 20.526 18.738 1.788 RESID 85 (G): N 104.439 104.439 106.120 -1.681 RESID 85 (G): CA 43.766 43.766 45.178 -1.412 RESID 86 (S): N 115.110 115.110 113.888 1.222 RESID 86 (S): HA 4.129 4.129 4.559 -0.430 RESID 86 (S): CA 61.282 61.282 58.815 2.467 RESID 86 (S): CB 63.430 63.430 64.495 -1.065 RESID 87 (I): N 120.535 120.535 123.739 -3.204 RESID 87 (I): HA 4.643 4.643 4.823 -0.180 RESID 87 (I): CA 59.954 59.954 59.062 0.892 RESID 87 (I): CB 38.233 38.233 38.589 -0.356 RESID 88 (V): N 127.851 127.851 123.431 4.420 RESID 88 (V): HA 4.258 4.258 4.654 -0.396 RESID 88 (V): CA 61.734 61.734 60.503 1.231 RESID 88 (V): CB 34.214 34.214 34.644 -0.430 RESID 89 (R): N 127.712 127.712 126.236 1.476 RESID 89 (R): HA 4.791 4.791 5.039 -0.248 RESID 89 (R): CA 54.776 54.776 54.357 0.419 RESID 89 (R): CB 30.802 30.802 30.451 0.351 RESID 90 (L): N 127.483 127.483 122.107 5.376 RESID 90 (L): HA 5.131 5.131 5.009 0.122 RESID 90 (L): CA 52.914 52.914 53.793 -0.879 RESID 90 (L): CB 44.107 44.107 44.009 0.098 RESID 91 (Y): N 125.830 125.830 124.994 0.836 RESID 91 (Y): HA 5.349 5.349 5.312 0.037 RESID 91 (Y): CA 56.951 56.951 55.760 1.191 RESID 91 (Y): CB 40.246 40.246 40.839 -0.593 RESID 92 (V): N 121.091 121.091 122.163 -1.072 RESID 92 (V): HA 5.474 5.474 4.944 0.530 RESID 92 (V): CA 58.412 58.412 58.926 -0.514 RESID 92 (V): CB 35.357 35.357 35.186 0.171 RESID 93 (M): N 118.712 118.712 119.213 -0.501 RESID 93 (M): HA 5.103 5.103 4.694 0.409 RESID 93 (M): CA 53.151 53.151 54.589 -1.438 RESID 93 (M): CB 36.981 36.981 34.583 2.398 RESID 94 (R): N 122.359 122.359 123.698 -1.339 RESID 94 (R): HA 4.840 4.840 4.703 0.137 RESID 94 (R): CA 54.005 54.005 54.444 -0.439 RESID 94 (R): CB 34.135 34.135 34.727 -0.592 RESID 95 (R): N 120.747 120.747 122.115 -1.368 RESID 95 (R): HA 4.616 4.616 4.421 0.195 RESID 95 (R): CA 55.548 55.548 55.306 0.242 RESID 95 (R): CB 30.811 30.811 31.829 -1.018 RESID 96 (K): N 125.436 125.436 124.485 0.951 RESID 96 (K): HA 4.364 4.364 4.359 0.005 RESID 96 (K): CA 54.511 54.511 55.374 -0.863 RESID 96 (K): CB 32.775 32.775 32.066 0.709 N HA C CA CB H RESID 3 (M): -2.076 -0.317 ----- 0.518 -0.820 ----- RESID 4 (E): -0.393 -0.507 ----- 1.010 -1.229 ----- RESID 5 (M): 2.026 -0.118 ----- -0.698 0.048 ----- RESID 6 (E): 0.796 -0.262 ----- -1.319 0.413 ----- RESID 7 (Y): -2.153 0.428 ----- -1.281 1.177 ----- RESID 8 (E): -1.535 -0.432 ----- 1.195 0.577 ----- RESID 9 (E): 0.527 0.100 ----- -0.775 0.961 ----- RESID 10 (I): 2.662 -0.562 ----- 0.771 1.789 ----- RESID 11 (T): 4.586 0.330 ----- 0.800 -0.246 ----- RESID 12 (L): -0.363 -0.125 ----- -0.735 0.538 ----- RESID 13 (E): 0.818 -0.120 ----- -1.405 -0.669 ----- RESID 14 (R): 0.346 -0.890 ----- 2.468 0.672 ----- RESID 15 (G): -4.188 ----- ----- -2.430 ----- ----- RESID 16 (N): -0.245 -0.199 ----- 0.560 -0.432 ----- RESID 17 (S): -2.674 0.084 ----- -1.558 -0.996 ----- RESID 18 (G): -1.718 ----- ----- -0.043 ----- ----- RESID 19 (L): ----- 0.043 ----- 1.487 -0.165 ----- RESID 20 (G): -8.125 ----- ----- 1.830 ----- ----- RESID 21 (F): -0.919 0.189 ----- 0.502 0.018 ----- RESID 22 (S): -1.197 1.073 ----- -1.027 -0.227 ----- RESID 23 (I): -5.918 1.097 ----- -1.330 3.659 ----- RESID 24 (A): -5.944 0.284 ----- -1.544 3.527 ----- RESID 25 (G): -2.093 ----- ----- -0.686 ----- ----- RESID 26 (G): 2.628 ----- ----- -1.945 ----- ----- RESID 27 (T): 1.273 -0.498 ----- 0.669 -1.921 ----- RESID 28 (D): -4.247 -0.171 ----- -3.256 -1.929 ----- RESID 29 (N): -0.345 -0.398 ----- 1.977 1.742 ----- RESID 30 (P): ----- -0.064 ----- 1.278 -0.870 ----- RESID 31 (H): 2.849 -0.042 ----- -1.160 -0.597 ----- RESID 32 (I): -4.786 -0.065 ----- -2.180 2.110 ----- RESID 33 (G): 3.959 ----- ----- 2.157 ----- ----- RESID 34 (D): 4.066 -0.082 ----- -1.060 -1.345 ----- RESID 35 (D): 1.174 -0.135 ----- -1.341 0.014 ----- RESID 36 (P): ----- -0.170 ----- -0.084 0.506 ----- RESID 37 (S): 2.532 -0.244 ----- 2.194 -0.520 ----- RESID 38 (I): -0.975 0.238 ----- -1.266 -1.655 ----- RESID 39 (F): 0.457 0.607 ----- 0.270 1.096 ----- RESID 40 (I): 1.237 0.149 ----- -0.193 -0.368 ----- RESID 41 (T): -0.430 0.039 ----- -0.310 -1.812 ----- RESID 42 (K): -2.188 -0.435 ----- 1.584 2.003 ----- RESID 43 (I): 1.605 -0.159 ----- 1.817 -1.207 ----- RESID 44 (I): -0.901 -0.251 ----- 0.076 0.222 ----- RESID 45 (P): ----- -0.196 ----- -0.381 -0.502 ----- RESID 46 (G): 4.958 ----- ----- 0.542 ----- ----- RESID 47 (G): -2.143 ----- ----- 0.914 ----- ----- RESID 48 (A): -0.597 -0.216 ----- 1.239 -1.240 ----- RESID 49 (A): -0.617 0.108 ----- 0.394 0.384 ----- RESID 50 (A): 8.264 -0.628 ----- 1.239 0.057 ----- RESID 51 (Q): -0.491 -0.441 ----- 1.247 -0.739 ----- RESID 52 (D): -1.378 -0.375 ----- 1.490 1.952 ----- RESID 53 (G): -4.396 ----- ----- 0.629 ----- ----- RESID 54 (R): 3.710 -0.086 ----- 2.088 1.768 ----- RESID 55 (L): -3.281 -0.543 ----- 0.245 0.339 ----- RESID 56 (R): -3.369 -0.082 ----- -1.785 0.706 ----- RESID 57 (V): -1.606 -0.551 ----- 0.043 -1.038 ----- RESID 58 (N): 6.231 -0.376 ----- 2.497 -0.933 ----- RESID 59 (D): 3.330 -0.071 ----- 0.421 -1.290 ----- RESID 60 (S): 3.071 1.192 ----- -4.342 1.749 ----- RESID 61 (I): 1.380 -0.244 ----- -0.038 0.991 ----- RESID 62 (L): 3.227 -0.384 ----- 0.658 -0.178 ----- RESID 63 (F): -6.340 0.308 ----- -0.899 2.054 ----- RESID 64 (V): -1.391 -0.224 ----- -0.778 0.241 ----- RESID 65 (N): 2.818 -0.154 ----- 0.419 -1.436 ----- RESID 67 (V): 7.054 -0.785 ----- 2.221 -1.384 ----- RESID 68 (D): 4.847 -0.323 ----- -0.690 1.372 ----- RESID 69 (V): 3.533 0.538 ----- -4.289 -2.424 ----- RESID 70 (R): 4.165 0.275 ----- 1.657 0.802 ----- RESID 71 (E): 0.732 -0.160 ----- -1.093 -0.391 ----- RESID 72 (V): 0.194 0.221 ----- -1.529 0.252 ----- RESID 73 (T): -1.487 -0.311 ----- 0.980 0.192 ----- RESID 74 (H): 2.882 -0.377 ----- 1.991 -0.529 ----- RESID 75 (S): -4.574 -0.218 ----- 0.513 0.374 ----- RESID 76 (A): 3.926 -0.141 ----- 1.138 -0.028 ----- RESID 77 (A): 2.961 -0.589 ----- 1.809 -1.479 ----- RESID 78 (V): -0.975 -0.583 ----- 1.059 -0.277 ----- RESID 79 (E): -0.636 -0.173 ----- 0.053 -0.209 ----- RESID 80 (A): -0.194 -0.296 ----- 0.621 -1.703 ----- RESID 81 (L): -0.384 -0.439 ----- 1.276 -0.880 ----- RESID 82 (K): 3.998 -0.149 ----- 1.165 0.198 ----- RESID 83 (E): -2.209 0.048 ----- -0.942 -0.930 ----- RESID 84 (A): -2.029 -0.112 ----- 0.002 1.788 ----- RESID 85 (G): -1.681 ----- ----- -1.412 ----- ----- RESID 86 (S): 1.222 -0.430 ----- 2.467 -1.065 ----- RESID 87 (I): -3.204 -0.180 ----- 0.892 -0.356 ----- RESID 88 (V): 4.420 -0.396 ----- 1.231 -0.430 ----- RESID 89 (R): 1.476 -0.248 ----- 0.419 0.351 ----- RESID 90 (L): 5.376 0.122 ----- -0.879 0.098 ----- RESID 91 (Y): 0.836 0.037 ----- 1.191 -0.593 ----- RESID 92 (V): -1.072 0.530 ----- -0.514 0.171 ----- RESID 93 (M): -0.501 0.409 ----- -1.438 2.398 ----- RESID 94 (R): -1.339 0.137 ----- -0.439 -0.592 ----- RESID 95 (R): -1.368 0.195 ----- 0.242 -1.018 ----- RESID 96 (K): 0.951 0.005 ----- -0.863 0.709 ----- DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 90 Average Difference: -0.194 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 94 Average Difference: 0.088 +/- 0.392 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: 1.418 ppm Count: 94 Average Difference: -0.095 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 84 Average Difference: -0.010 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.610 123.610 124.289 -0.679 RESID 2 (A): HA 4.289 4.289 4.752 -0.463 RESID 2 (A): CA 52.690 52.690 52.235 0.455 RESID 2 (A): CB 19.373 19.373 19.685 -0.312 RESID 3 (M): N 119.242 119.242 121.327 -2.085 RESID 3 (M): HA 4.422 4.422 4.728 -0.306 RESID 3 (M): CA 55.333 55.333 55.232 0.101 RESID 3 (M): CB 32.744 32.744 33.974 -1.230 RESID 4 (E): N 122.309 122.309 123.008 -0.699 RESID 4 (E): HA 4.300 4.300 4.793 -0.493 RESID 4 (E): CA 56.406 56.406 55.632 0.774 RESID 4 (E): CB 30.722 30.722 32.081 -1.359 RESID 5 (M): N 120.131 120.131 118.168 1.963 RESID 5 (M): HA 4.911 4.911 4.896 0.015 RESID 5 (M): CA 53.780 53.780 54.454 -0.674 RESID 5 (M): CB 34.203 34.203 34.075 0.128 RESID 6 (E): N 121.438 121.438 119.934 1.504 RESID 6 (E): HA 4.505 4.505 4.773 -0.268 RESID 6 (E): CA 54.355 54.355 55.283 -0.928 RESID 6 (E): CB 33.034 33.034 31.504 1.530 RESID 7 (Y): N 121.043 121.043 123.999 -2.956 RESID 7 (Y): HA 5.376 5.376 4.950 0.426 RESID 7 (Y): CA 56.096 56.096 57.371 -1.275 RESID 7 (Y): CB 41.311 41.311 40.092 1.219 RESID 8 (E): N 121.986 121.986 123.765 -1.779 RESID 8 (E): HA 4.386 4.386 4.815 -0.429 RESID 8 (E): CA 56.085 56.085 54.815 1.270 RESID 8 (E): CB 33.910 33.910 33.200 0.710 RESID 9 (E): N 125.727 125.727 125.433 0.294 RESID 9 (E): HA 5.138 5.138 4.890 0.248 RESID 9 (E): CA 54.805 54.805 55.525 -0.720 RESID 9 (E): CB 31.112 31.112 30.208 0.904 RESID 10 (I): N 130.210 130.210 128.181 2.029 RESID 10 (I): HA 3.943 3.943 4.426 -0.483 RESID 10 (I): CA 61.192 61.192 60.677 0.515 RESID 10 (I): CB 42.613 42.613 40.398 2.215 RESID 11 (T): N 124.067 124.067 122.337 1.730 RESID 11 (T): HA 5.212 5.212 4.924 0.288 RESID 11 (T): CA 61.750 61.750 61.384 0.366 RESID 11 (T): CB 69.466 69.466 69.748 -0.282 RESID 12 (L): N 125.136 125.136 127.070 -1.934 RESID 12 (L): HA 4.706 4.706 4.811 -0.105 RESID 12 (L): CA 52.502 52.502 52.685 -0.183 RESID 12 (L): CB 46.328 46.328 45.910 0.418 RESID 13 (E): N 121.986 121.986 122.682 -0.696 RESID 13 (E): HA 4.907 4.907 4.803 0.104 RESID 13 (E): CA 54.265 54.265 55.555 -1.290 RESID 13 (E): CB 30.279 30.279 30.285 -0.006 RESID 14 (R): N 125.922 125.922 126.271 -0.349 RESID 14 (R): HA 3.543 3.543 4.196 -0.653 RESID 14 (R): CA 58.078 58.078 56.682 1.396 RESID 14 (R): CB 31.572 31.572 30.364 1.208 RESID 15 (G): N 113.035 113.035 112.983 0.052 RESID 15 (G): CA 44.108 44.108 44.026 0.082 RESID 16 (N): N 120.641 120.641 118.052 2.589 RESID 16 (N): HA 4.402 4.402 4.511 -0.109 RESID 16 (N): CA 55.880 55.880 54.854 1.026 RESID 16 (N): CB 38.063 38.063 37.942 0.121 RESID 17 (S): N 111.943 111.943 115.126 -3.183 RESID 17 (S): HA 4.598 4.598 4.650 -0.052 RESID 17 (S): CA 56.829 56.829 58.633 -1.804 RESID 17 (S): CB 63.185 63.185 63.871 -0.686 RESID 18 (G): N 108.890 108.890 109.537 -0.647 RESID 18 (G): CA 44.643 44.643 44.588 0.055 RESID 19 (L): HA 4.188 4.188 3.944 0.244 RESID 19 (L): CA 56.420 56.420 57.226 -0.806 RESID 19 (L): CB 42.169 42.169 40.603 1.566 RESID 20 (G): N 106.101 106.101 106.302 -0.201 RESID 20 (G): CA 46.362 46.362 45.060 1.302 RESID 21 (F): N 117.144 117.144 116.776 0.368 RESID 21 (F): HA 5.146 5.146 5.102 0.044 RESID 21 (F): CA 56.321 56.321 56.056 0.265 RESID 21 (F): CB 40.716 40.716 40.730 -0.014 RESID 22 (S): N 113.822 113.822 115.542 -1.720 RESID 22 (S): HA 5.765 5.765 4.682 1.083 RESID 22 (S): CA 56.474 56.474 57.299 -0.825 RESID 22 (S): CB 65.095 65.095 66.251 -1.155 RESID 23 (I): N 114.674 114.674 119.953 -5.279 RESID 23 (I): HA 5.746 5.746 4.613 1.133 RESID 23 (I): CA 58.284 58.284 59.652 -1.368 RESID 23 (I): CB 42.679 42.679 39.009 3.670 RESID 24 (A): N 123.084 123.084 129.964 -6.880 RESID 24 (A): HA 5.041 5.041 4.811 0.230 RESID 24 (A): CA 49.567 49.567 50.961 -1.394 RESID 24 (A): CB 23.764 23.764 20.061 3.703 RESID 25 (G): N 106.991 106.991 109.160 -2.169 RESID 25 (G): CA 44.904 44.904 45.472 -0.568 RESID 26 (G): N 108.474 108.474 105.689 2.785 RESID 26 (G): CA 43.533 43.533 45.443 -1.910 RESID 27 (T): N 113.603 113.603 111.750 1.853 RESID 27 (T): HA 3.844 3.844 4.488 -0.644 RESID 27 (T): CA 64.151 64.151 63.220 0.931 RESID 27 (T): CB 67.979 67.979 69.407 -1.428 RESID 28 (D): N 116.979 116.979 120.607 -3.628 RESID 28 (D): HA 4.521 4.521 4.702 -0.181 RESID 28 (D): CA 51.997 51.997 55.207 -3.210 RESID 28 (D): CB 39.198 39.198 41.213 -2.015 RESID 29 (N): N 119.889 119.889 120.818 -0.929 RESID 29 (N): HA 4.877 4.877 5.287 -0.410 RESID 29 (N): CA 52.786 52.786 51.796 0.990 RESID 29 (N): CB 41.288 41.288 39.438 1.850 RESID 30 (P): HA 4.588 4.588 4.704 -0.116 RESID 30 (P): CA 64.383 64.383 62.789 1.594 RESID 30 (P): CB 31.725 31.725 32.419 -0.694 RESID 31 (H): N 122.889 122.889 119.829 3.060 RESID 31 (H): HA 4.706 4.706 4.700 0.006 RESID 31 (H): CA 56.079 56.079 57.168 -1.089 RESID 31 (H): CB 30.648 30.648 30.958 -0.310 RESID 32 (I): N 115.082 115.082 118.848 -3.766 RESID 32 (I): HA 3.996 3.996 4.253 -0.257 RESID 32 (I): CA 59.065 59.065 61.234 -2.169 RESID 32 (I): CB 40.233 40.233 38.002 2.231 RESID 33 (G): N 114.196 114.196 110.146 4.050 RESID 33 (G): CA 47.208 47.208 45.172 2.036 RESID 34 (D): N 124.358 124.358 120.378 3.980 RESID 34 (D): HA 4.587 4.587 4.631 -0.044 RESID 34 (D): CA 52.616 52.616 53.813 -1.197 RESID 34 (D): CB 40.651 40.651 41.653 -1.002 RESID 35 (D): N 123.575 123.575 122.627 0.948 RESID 35 (D): HA 4.777 4.777 4.732 0.045 RESID 35 (D): CA 51.535 51.535 52.948 -1.413 RESID 35 (D): CB 41.908 41.908 41.414 0.494 RESID 36 (P): HA 4.494 4.494 4.612 -0.118 RESID 36 (P): CA 63.320 63.320 63.257 0.063 RESID 36 (P): CB 32.945 32.945 32.361 0.584 RESID 37 (S): N 117.452 117.452 114.763 2.689 RESID 37 (S): HA 4.077 4.077 4.527 -0.450 RESID 37 (S): CA 60.109 60.109 58.336 1.773 RESID 37 (S): CB 63.043 63.043 63.927 -0.884 RESID 38 (I): N 123.464 123.464 126.186 -2.722 RESID 38 (I): HA 4.678 4.678 4.555 0.123 RESID 38 (I): CA 57.491 57.491 58.870 -1.379 RESID 38 (I): CB 34.905 34.905 36.341 -1.436 RESID 39 (F): N 124.567 124.567 127.784 -3.217 RESID 39 (F): HA 5.342 5.342 4.887 0.455 RESID 39 (F): CA 56.573 56.573 55.423 1.150 RESID 39 (F): CB 44.095 44.095 43.501 0.594 RESID 40 (I): N 119.768 119.768 122.493 -2.725 RESID 40 (I): HA 4.601 4.601 4.177 0.424 RESID 40 (I): CA 60.296 60.296 59.856 0.440 RESID 40 (I): CB 37.033 37.033 37.195 -0.162 RESID 41 (T): N 118.591 118.591 116.294 2.297 RESID 41 (T): HA 4.530 4.530 4.249 0.281 RESID 41 (T): CA 62.101 62.101 61.945 0.156 RESID 41 (T): CB 68.728 68.728 70.873 -2.145 RESID 42 (K): N 121.511 121.511 123.525 -2.014 RESID 42 (K): HA 4.273 4.273 4.658 -0.385 RESID 42 (K): CA 56.565 56.565 55.367 1.198 RESID 42 (K): CB 36.076 36.076 34.408 1.668 RESID 43 (I): N 126.187 126.187 124.605 1.582 RESID 43 (I): HA 4.290 4.290 4.412 -0.122 RESID 43 (I): CA 59.922 59.922 58.130 1.792 RESID 43 (I): CB 38.183 38.183 39.451 -1.268 RESID 44 (I): N 128.532 128.532 129.624 -1.092 RESID 44 (I): HA 4.154 4.154 4.413 -0.259 RESID 44 (I): CA 59.019 59.019 58.858 0.161 RESID 44 (I): CB 38.216 38.216 37.908 0.308 RESID 45 (P): HA 4.181 4.181 4.403 -0.222 RESID 45 (P): CA 64.113 64.113 63.826 0.287 RESID 45 (P): CB 31.385 31.385 32.154 -0.769 RESID 46 (G): N 111.733 111.733 106.117 5.616 RESID 46 (G): CA 45.363 45.363 44.834 0.528 RESID 47 (G): N 106.686 106.686 109.136 -2.450 RESID 47 (G): CA 44.651 44.651 43.912 0.739 RESID 48 (A): N 120.883 120.883 121.628 -0.745 RESID 48 (A): HA 4.028 4.028 4.302 -0.274 RESID 48 (A): CA 55.583 55.583 54.421 1.162 RESID 48 (A): CB 17.954 17.954 19.403 -1.449 RESID 49 (A): N 119.457 119.457 120.462 -1.005 RESID 49 (A): HA 4.178 4.178 4.204 -0.026 RESID 49 (A): CA 54.808 54.808 54.673 0.135 RESID 49 (A): CB 18.874 18.874 18.133 0.741 RESID 50 (A): N 127.017 127.017 118.390 8.627 RESID 50 (A): HA 3.913 3.913 4.534 -0.621 RESID 50 (A): CA 54.904 54.904 53.545 1.359 RESID 50 (A): CB 18.788 18.788 18.638 0.150 RESID 51 (Q): N 117.131 117.131 116.992 0.139 RESID 51 (Q): HA 3.901 3.901 4.288 -0.387 RESID 51 (Q): CA 58.538 58.538 57.297 1.240 RESID 51 (Q): CB 28.698 28.698 29.361 -0.663 RESID 52 (D): N 118.091 118.091 118.812 -0.721 RESID 52 (D): HA 4.361 4.361 4.730 -0.369 RESID 52 (D): CA 56.900 56.900 55.233 1.667 RESID 52 (D): CB 43.711 43.711 42.104 1.607 RESID 53 (G): N 102.763 102.763 107.762 -4.999 RESID 53 (G): CA 46.365 46.365 45.600 0.765 RESID 54 (R): N 119.861 119.861 115.570 4.291 RESID 54 (R): HA 4.173 4.173 4.229 -0.056 RESID 54 (R): CA 58.375 58.375 56.354 2.021 RESID 54 (R): CB 33.306 33.306 31.320 1.986 RESID 55 (L): N 120.459 120.459 123.332 -2.873 RESID 55 (L): HA 3.768 3.768 4.157 -0.389 RESID 55 (L): CA 55.238 55.238 55.357 -0.119 RESID 55 (L): CB 43.340 43.340 42.571 0.770 RESID 56 (R): N 122.213 122.213 125.789 -3.576 RESID 56 (R): HA 4.440 4.440 4.472 -0.032 RESID 56 (R): CA 53.209 53.209 55.199 -1.990 RESID 56 (R): CB 32.830 32.830 31.899 0.931 RESID 57 (V): N 120.461 120.461 122.114 -1.653 RESID 57 (V): HA 3.152 3.152 3.799 -0.647 RESID 57 (V): CA 65.524 65.524 64.867 0.657 RESID 57 (V): CB 31.161 31.161 31.968 -0.807 RESID 58 (N): N 120.800 120.800 114.531 6.269 RESID 58 (N): HA 4.290 4.290 4.754 -0.464 RESID 58 (N): CA 56.348 56.348 53.431 2.917 RESID 58 (N): CB 36.993 36.993 38.046 -1.053 RESID 59 (D): N 122.628 122.628 119.263 3.365 RESID 59 (D): HA 4.553 4.553 4.629 -0.076 RESID 59 (D): CA 56.411 56.411 55.994 0.417 RESID 59 (D): CB 40.700 40.700 42.079 -1.379 RESID 60 (S): N 115.152 115.152 112.325 2.827 RESID 60 (S): HA 5.391 5.391 4.149 1.242 RESID 60 (S): CA 55.105 55.105 58.542 -3.437 RESID 60 (S): CB 65.259 65.259 63.476 1.783 RESID 61 (I): N 123.216 123.216 122.728 0.488 RESID 61 (I): HA 3.908 3.908 4.240 -0.332 RESID 61 (I): CA 61.464 61.464 61.713 -0.249 RESID 61 (I): CB 39.078 39.078 38.072 1.006 RESID 62 (L): N 126.711 126.711 123.880 2.831 RESID 62 (L): HA 4.200 4.200 4.646 -0.446 RESID 62 (L): CA 56.647 56.647 56.070 0.577 RESID 62 (L): CB 43.130 43.130 43.407 -0.277 RESID 63 (F): N 111.486 111.486 117.773 -6.287 RESID 63 (F): HA 5.443 5.443 5.323 0.120 RESID 63 (F): CA 56.125 56.125 57.192 -1.067 RESID 63 (F): CB 44.235 44.235 42.435 1.800 RESID 64 (V): N 120.758 120.758 122.173 -1.415 RESID 64 (V): HA 4.309 4.309 4.562 -0.253 RESID 64 (V): CA 60.564 60.564 60.713 -0.149 RESID 64 (V): CB 33.036 33.036 34.529 -1.493 RESID 65 (N): N 126.150 126.150 126.574 -0.424 RESID 65 (N): HA 4.225 4.225 4.392 -0.167 RESID 65 (N): CA 56.045 56.045 55.120 0.925 RESID 65 (N): CB 36.248 36.248 38.509 -2.261 RESID 67 (V): N 124.346 124.346 116.780 7.566 RESID 67 (V): HA 3.817 3.817 4.538 -0.721 RESID 67 (V): CA 63.442 63.442 60.898 2.545 RESID 67 (V): CB 32.045 32.045 33.468 -1.423 RESID 68 (D): N 127.980 127.980 122.305 5.675 RESID 68 (D): HA 3.971 3.971 4.288 -0.317 RESID 68 (D): CA 53.085 53.085 53.799 -0.714 RESID 68 (D): CB 41.169 41.169 39.180 1.989 RESID 69 (V): N 120.432 120.432 116.512 3.920 RESID 69 (V): HA 4.637 4.637 4.101 0.536 RESID 69 (V): CA 58.985 58.985 62.953 -3.968 RESID 69 (V): CB 29.893 29.893 32.256 -2.363 RESID 70 (R): N 122.630 122.630 119.294 3.336 RESID 70 (R): HA 4.132 4.132 3.974 0.159 RESID 70 (R): CA 59.768 59.768 57.907 1.861 RESID 70 (R): CB 30.571 30.571 29.924 0.647 RESID 71 (E): N 120.164 120.164 119.523 0.641 RESID 71 (E): HA 4.293 4.293 4.419 -0.126 RESID 71 (E): CA 54.654 54.654 55.980 -1.326 RESID 71 (E): CB 30.330 30.330 30.452 -0.122 RESID 72 (V): N 118.241 118.241 118.736 -0.495 RESID 72 (V): HA 4.804 4.804 4.602 0.202 RESID 72 (V): CA 58.348 58.348 59.892 -1.544 RESID 72 (V): CB 35.987 35.987 35.345 0.642 RESID 73 (T): N 109.907 109.907 109.606 0.301 RESID 73 (T): HA 4.311 4.311 4.640 -0.329 RESID 73 (T): CA 61.446 61.446 60.251 1.195 RESID 73 (T): CB 70.324 70.324 70.404 -0.080 RESID 74 (H): N 122.235 122.235 120.245 1.990 RESID 74 (H): HA 3.882 3.882 4.194 -0.312 RESID 74 (H): CA 61.669 61.669 59.727 1.942 RESID 74 (H): CB 28.523 28.523 29.056 -0.533 RESID 75 (S): N 111.076 111.076 115.203 -4.127 RESID 75 (S): HA 3.962 3.962 4.102 -0.140 RESID 75 (S): CA 61.889 61.889 61.210 0.679 RESID 75 (S): CB 62.708 62.708 62.115 0.593 RESID 76 (A): N 125.241 125.241 122.539 2.702 RESID 76 (A): HA 4.064 4.064 4.256 -0.192 RESID 76 (A): CA 54.996 54.996 53.868 1.128 RESID 76 (A): CB 18.362 18.362 18.067 0.295 RESID 77 (A): N 123.063 123.063 120.031 3.032 RESID 77 (A): HA 3.800 3.800 4.401 -0.601 RESID 77 (A): CA 55.484 55.484 53.808 1.676 RESID 77 (A): CB 17.982 17.982 19.471 -1.489 RESID 78 (V): N 117.348 117.348 118.411 -1.063 RESID 78 (V): HA 3.116 3.116 3.769 -0.653 RESID 78 (V): CA 67.295 67.295 66.287 1.008 RESID 78 (V): CB 31.696 31.696 31.782 -0.086 RESID 79 (E): N 119.021 119.021 119.218 -0.197 RESID 79 (E): HA 3.872 3.872 4.023 -0.151 RESID 79 (E): CA 59.240 59.240 59.294 -0.054 RESID 79 (E): CB 29.089 29.089 29.130 -0.041 RESID 80 (A): N 120.115 120.115 119.842 0.273 RESID 80 (A): HA 3.968 3.968 4.434 -0.466 RESID 80 (A): CA 54.713 54.713 54.239 0.474 RESID 80 (A): CB 17.056 17.056 18.704 -1.648 RESID 81 (L): N 116.561 116.561 117.026 -0.465 RESID 81 (L): HA 3.801 3.801 4.237 -0.436 RESID 81 (L): CA 58.295 58.295 56.818 1.477 RESID 81 (L): CB 41.622 41.622 42.394 -0.772 RESID 82 (K): N 121.600 121.600 117.669 3.931 RESID 82 (K): HA 3.964 3.964 4.105 -0.141 RESID 82 (K): CA 59.850 59.850 58.626 1.224 RESID 82 (K): CB 32.862 32.862 32.616 0.246 RESID 83 (E): N 115.395 115.395 118.530 -3.135 RESID 83 (E): HA 4.309 4.309 4.125 0.184 RESID 83 (E): CA 56.126 56.126 58.598 -2.472 RESID 83 (E): CB 28.854 28.854 29.084 -0.230 RESID 84 (A): N 119.693 119.693 121.412 -1.719 RESID 84 (A): HA 4.115 4.115 4.216 -0.101 RESID 84 (A): CA 53.396 53.396 53.361 0.035 RESID 84 (A): CB 20.526 20.526 18.619 1.907 RESID 85 (G): N 104.439 104.439 105.071 -0.632 RESID 85 (G): CA 43.766 43.766 46.296 -2.530 RESID 86 (S): N 115.110 115.110 114.254 0.856 RESID 86 (S): HA 4.129 4.129 4.595 -0.466 RESID 86 (S): CA 61.282 61.282 58.696 2.586 RESID 86 (S): CB 63.430 63.430 64.251 -0.821 RESID 87 (I): N 120.535 120.535 123.389 -2.854 RESID 87 (I): HA 4.643 4.643 4.774 -0.131 RESID 87 (I): CA 59.954 59.954 59.383 0.571 RESID 87 (I): CB 38.233 38.233 38.151 0.082 RESID 88 (V): N 127.851 127.851 127.473 0.378 RESID 88 (V): HA 4.258 4.258 4.381 -0.123 RESID 88 (V): CA 61.734 61.734 60.594 1.140 RESID 88 (V): CB 34.214 34.214 34.426 -0.212 RESID 89 (R): N 127.712 127.712 128.584 -0.872 RESID 89 (R): HA 4.791 4.791 5.021 -0.230 RESID 89 (R): CA 54.776 54.776 54.445 0.331 RESID 89 (R): CB 30.802 30.802 30.563 0.239 RESID 90 (L): N 127.483 127.483 122.104 5.379 RESID 90 (L): HA 5.131 5.131 5.041 0.090 RESID 90 (L): CA 52.914 52.914 52.971 -0.057 RESID 90 (L): CB 44.107 44.107 43.261 0.846 RESID 91 (Y): N 125.830 125.830 124.845 0.985 RESID 91 (Y): HA 5.349 5.349 5.247 0.102 RESID 91 (Y): CA 56.951 56.951 56.075 0.876 RESID 91 (Y): CB 40.246 40.246 40.225 0.021 RESID 92 (V): N 121.091 121.091 121.919 -0.828 RESID 92 (V): HA 5.474 5.474 5.050 0.424 RESID 92 (V): CA 58.412 58.412 58.726 -0.314 RESID 92 (V): CB 35.357 35.357 35.030 0.327 RESID 93 (M): N 118.712 118.712 120.169 -1.457 RESID 93 (M): HA 5.103 5.103 4.711 0.392 RESID 93 (M): CA 53.151 53.151 54.305 -1.154 RESID 93 (M): CB 36.981 36.981 34.447 2.534 RESID 94 (R): N 122.359 122.359 122.406 -0.047 RESID 94 (R): HA 4.840 4.840 4.689 0.151 RESID 94 (R): CA 54.005 54.005 54.115 -0.110 RESID 94 (R): CB 34.135 34.135 34.391 -0.256 RESID 95 (R): N 120.747 120.747 121.543 -0.796 RESID 95 (R): HA 4.616 4.616 4.668 -0.052 RESID 95 (R): CA 55.548 55.548 55.362 0.186 RESID 95 (R): CB 30.811 30.811 31.866 -1.056 RESID 96 (K): N 125.436 125.436 123.625 1.811 RESID 96 (K): HA 4.364 4.364 4.577 -0.213 RESID 96 (K): CA 54.511 54.511 54.648 -0.137 RESID 96 (K): CB 32.775 32.775 32.478 0.297 N HA C CA CB H RESID 3 (M): -2.085 -0.306 ----- 0.101 -1.230 ----- RESID 4 (E): -0.699 -0.493 ----- 0.774 -1.359 ----- RESID 5 (M): 1.963 0.015 ----- -0.674 0.128 ----- RESID 6 (E): 1.504 -0.268 ----- -0.928 1.530 ----- RESID 7 (Y): -2.956 0.426 ----- -1.275 1.219 ----- RESID 8 (E): -1.779 -0.429 ----- 1.270 0.710 ----- RESID 9 (E): 0.294 0.248 ----- -0.720 0.904 ----- RESID 10 (I): 2.029 -0.483 ----- 0.515 2.215 ----- RESID 11 (T): 1.730 0.288 ----- 0.366 -0.282 ----- RESID 12 (L): -1.934 -0.105 ----- -0.183 0.418 ----- RESID 13 (E): -0.696 0.104 ----- -1.290 -0.006 ----- RESID 14 (R): -0.349 -0.653 ----- 1.396 1.208 ----- RESID 15 (G): 0.052 ----- ----- 0.082 ----- ----- RESID 16 (N): 2.589 -0.109 ----- 1.026 0.121 ----- RESID 17 (S): -3.183 -0.052 ----- -1.804 -0.686 ----- RESID 18 (G): -0.647 ----- ----- 0.055 ----- ----- RESID 19 (L): ----- 0.244 ----- -0.806 1.566 ----- RESID 20 (G): -0.201 ----- ----- 1.302 ----- ----- RESID 21 (F): 0.368 0.044 ----- 0.265 -0.014 ----- RESID 22 (S): -1.720 1.083 ----- -0.825 -1.155 ----- RESID 23 (I): -5.279 1.133 ----- -1.368 3.670 ----- RESID 24 (A): -6.880 0.230 ----- -1.394 3.703 ----- RESID 25 (G): -2.169 ----- ----- -0.568 ----- ----- RESID 26 (G): 2.785 ----- ----- -1.910 ----- ----- RESID 27 (T): 1.853 -0.644 ----- 0.931 -1.428 ----- RESID 28 (D): -3.628 -0.181 ----- -3.210 -2.015 ----- RESID 29 (N): -0.929 -0.410 ----- 0.990 1.850 ----- RESID 30 (P): ----- -0.116 ----- 1.594 -0.694 ----- RESID 31 (H): 3.060 0.006 ----- -1.089 -0.310 ----- RESID 32 (I): -3.766 -0.257 ----- -2.169 2.231 ----- RESID 33 (G): 4.050 ----- ----- 2.036 ----- ----- RESID 34 (D): 3.980 -0.044 ----- -1.197 -1.002 ----- RESID 35 (D): 0.948 0.045 ----- -1.413 0.494 ----- RESID 36 (P): ----- -0.118 ----- 0.063 0.584 ----- RESID 37 (S): 2.689 -0.450 ----- 1.773 -0.884 ----- RESID 38 (I): -2.722 0.123 ----- -1.379 -1.436 ----- RESID 39 (F): -3.217 0.455 ----- 1.150 0.594 ----- RESID 40 (I): -2.725 0.424 ----- 0.440 -0.162 ----- RESID 41 (T): 2.297 0.281 ----- 0.156 -2.145 ----- RESID 42 (K): -2.014 -0.385 ----- 1.198 1.668 ----- RESID 43 (I): 1.582 -0.122 ----- 1.792 -1.268 ----- RESID 44 (I): -1.092 -0.259 ----- 0.161 0.308 ----- RESID 45 (P): ----- -0.222 ----- 0.287 -0.769 ----- RESID 46 (G): 5.616 ----- ----- 0.528 ----- ----- RESID 47 (G): -2.450 ----- ----- 0.739 ----- ----- RESID 48 (A): -0.745 -0.274 ----- 1.162 -1.449 ----- RESID 49 (A): -1.005 -0.026 ----- 0.135 0.741 ----- RESID 50 (A): 8.627 -0.621 ----- 1.359 0.150 ----- RESID 51 (Q): 0.139 -0.387 ----- 1.240 -0.663 ----- RESID 52 (D): -0.721 -0.369 ----- 1.667 1.607 ----- RESID 53 (G): -4.999 ----- ----- 0.765 ----- ----- RESID 54 (R): 4.291 -0.056 ----- 2.021 1.986 ----- RESID 55 (L): -2.873 -0.389 ----- -0.119 0.770 ----- RESID 56 (R): -3.576 -0.032 ----- -1.990 0.931 ----- RESID 57 (V): -1.653 -0.647 ----- 0.657 -0.807 ----- RESID 58 (N): 6.269 -0.464 ----- 2.917 -1.053 ----- RESID 59 (D): 3.365 -0.076 ----- 0.417 -1.379 ----- RESID 60 (S): 2.827 1.242 ----- -3.437 1.783 ----- RESID 61 (I): 0.488 -0.332 ----- -0.249 1.006 ----- RESID 62 (L): 2.831 -0.446 ----- 0.577 -0.277 ----- RESID 63 (F): -6.287 0.120 ----- -1.067 1.800 ----- RESID 64 (V): -1.415 -0.253 ----- -0.149 -1.493 ----- RESID 65 (N): -0.424 -0.167 ----- 0.925 -2.261 ----- RESID 67 (V): 7.566 -0.721 ----- 2.545 -1.423 ----- RESID 68 (D): 5.675 -0.317 ----- -0.714 1.989 ----- RESID 69 (V): 3.920 0.536 ----- -3.968 -2.363 ----- RESID 70 (R): 3.336 0.159 ----- 1.861 0.647 ----- RESID 71 (E): 0.641 -0.126 ----- -1.326 -0.122 ----- RESID 72 (V): -0.495 0.202 ----- -1.544 0.642 ----- RESID 73 (T): 0.301 -0.329 ----- 1.195 -0.080 ----- RESID 74 (H): 1.990 -0.312 ----- 1.942 -0.533 ----- RESID 75 (S): -4.127 -0.140 ----- 0.679 0.593 ----- RESID 76 (A): 2.702 -0.192 ----- 1.128 0.295 ----- RESID 77 (A): 3.032 -0.601 ----- 1.676 -1.489 ----- RESID 78 (V): -1.063 -0.653 ----- 1.008 -0.086 ----- RESID 79 (E): -0.197 -0.151 ----- -0.054 -0.041 ----- RESID 80 (A): 0.273 -0.466 ----- 0.474 -1.648 ----- RESID 81 (L): -0.465 -0.436 ----- 1.477 -0.772 ----- RESID 82 (K): 3.931 -0.141 ----- 1.224 0.246 ----- RESID 83 (E): -3.135 0.184 ----- -2.472 -0.230 ----- RESID 84 (A): -1.719 -0.101 ----- 0.035 1.907 ----- RESID 85 (G): -0.632 ----- ----- -2.530 ----- ----- RESID 86 (S): 0.856 -0.466 ----- 2.586 -0.821 ----- RESID 87 (I): -2.854 -0.131 ----- 0.571 0.082 ----- RESID 88 (V): 0.378 -0.123 ----- 1.140 -0.212 ----- RESID 89 (R): -0.872 -0.230 ----- 0.331 0.239 ----- RESID 90 (L): 5.379 0.090 ----- -0.057 0.846 ----- RESID 91 (Y): 0.985 0.102 ----- 0.876 0.021 ----- RESID 92 (V): -0.828 0.424 ----- -0.314 0.327 ----- RESID 93 (M): -1.457 0.392 ----- -1.154 2.534 ----- RESID 94 (R): -0.047 0.151 ----- -0.110 -0.256 ----- RESID 95 (R): -0.796 -0.052 ----- 0.186 -1.056 ----- RESID 96 (K): 1.811 -0.213 ----- -0.137 0.297 ----- DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 90 Average Difference: -0.165 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 94 Average Difference: 0.085 +/- 0.388 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: 1.357 ppm Count: 94 Average Difference: -0.113 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 84 Average Difference: -0.106 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm