For BMRB entry 18393: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 122.084 -2.703 RESID 16 (D): HA 4.340 4.340 4.505 -0.165 RESID 16 (D): C 178.935 178.935 178.309 0.626 RESID 16 (D): CA 57.708 57.708 57.241 0.467 RESID 16 (D): CB 40.681 40.681 40.632 0.049 RESID 16 (D): H 8.320 8.320 8.690 -0.369 RESID 17 (I): N 121.475 121.475 119.350 2.125 RESID 17 (I): HA 3.546 3.546 3.833 -0.287 RESID 17 (I): C 177.116 177.116 178.004 -0.888 RESID 17 (I): CA 65.233 65.233 64.388 0.845 RESID 17 (I): CB 37.701 37.701 37.601 0.100 RESID 17 (I): H 7.793 7.793 8.195 -0.402 RESID 18 (C): N 117.506 117.506 118.897 -1.391 RESID 18 (C): HA 3.942 3.942 4.326 -0.384 RESID 18 (C): C 176.671 176.671 176.728 -0.057 RESID 18 (C): CA 64.624 64.624 62.069 2.555 RESID 18 (C): CB 25.965 25.965 26.966 -1.001 RESID 18 (C): H 7.823 7.823 7.770 0.053 RESID 19 (L): N 118.832 118.832 122.819 -3.987 RESID 19 (L): HA 4.096 4.096 4.115 -0.019 RESID 19 (L): C 180.698 180.698 179.277 1.421 RESID 19 (L): CA 57.937 57.937 57.937 0.000 RESID 19 (L): CB 42.066 42.066 41.893 0.173 RESID 19 (L): H 8.101 8.101 8.424 -0.323 RESID 20 (R): N 119.443 119.443 120.095 -0.652 RESID 20 (R): HA 3.934 3.934 3.955 -0.021 RESID 20 (R): C 178.169 178.169 177.821 0.348 RESID 20 (R): CA 58.875 58.875 58.773 0.102 RESID 20 (R): CB 29.980 29.980 30.154 -0.174 RESID 20 (R): H 7.934 7.934 8.432 -0.498 RESID 21 (K): N 116.636 116.636 116.108 0.528 RESID 21 (K): HA 3.773 3.773 3.857 -0.084 RESID 21 (K): C 175.224 175.224 175.288 -0.064 RESID 21 (K): CA 55.078 55.078 55.379 -0.301 RESID 21 (K): CB 30.517 30.517 30.738 -0.221 RESID 21 (K): H 7.553 7.553 7.405 0.148 RESID 22 (N): N 114.898 114.898 115.437 -0.539 RESID 22 (N): HA 4.302 4.302 4.332 -0.030 RESID 22 (N): C 174.073 174.073 174.354 -0.281 RESID 22 (N): CA 54.433 54.433 54.286 0.147 RESID 22 (N): CB 37.017 37.017 37.164 -0.147 RESID 22 (N): H 7.640 7.640 7.495 0.145 RESID 23 (W): N 120.563 120.563 120.222 0.341 RESID 23 (W): HA 5.241 5.241 5.161 0.080 RESID 23 (W): C 173.601 173.601 174.909 -1.308 RESID 23 (W): CA 51.820 51.820 54.419 -2.599 RESID 23 (W): CB 29.574 29.574 28.664 0.910 RESID 23 (W): H 8.692 8.692 8.082 0.610 RESID 24 (P): HA 4.459 4.459 4.485 -0.026 RESID 24 (P): C 175.391 175.391 176.536 -1.145 RESID 24 (P): CA 62.098 62.098 62.414 -0.316 RESID 24 (P): CB 31.582 31.582 32.583 -1.001 RESID 25 (M): N 116.562 116.562 117.738 -1.176 RESID 25 (M): HA 4.751 4.751 4.797 -0.046 RESID 25 (M): C 175.240 175.240 175.282 -0.042 RESID 25 (M): CA 53.800 53.800 52.967 0.833 RESID 25 (M): CB 30.695 30.695 31.025 -0.330 RESID 25 (M): H 8.201 8.201 8.365 -0.164 RESID 26 (P): HA 4.324 4.324 4.650 -0.326 RESID 26 (P): C 174.890 174.890 176.194 -1.304 RESID 26 (P): CA 63.481 63.481 62.818 0.663 RESID 26 (P): CB 32.725 32.725 32.657 0.068 RESID 27 (S): N 116.608 116.608 115.174 1.434 RESID 27 (S): HA 4.781 4.781 4.741 0.040 RESID 27 (S): C 173.365 173.365 173.520 -0.155 RESID 27 (S): CA 57.219 57.219 58.408 -1.190 RESID 27 (S): CB 64.227 64.227 64.027 0.200 RESID 27 (S): H 8.555 8.555 8.490 0.065 RESID 28 (Y): N 125.256 125.256 123.469 1.787 RESID 28 (Y): HA 5.621 5.621 5.066 0.555 RESID 28 (Y): C 176.175 176.175 174.273 1.902 RESID 28 (Y): CA 57.563 57.563 57.947 -0.383 RESID 28 (Y): CB 41.861 41.861 40.972 0.888 RESID 28 (Y): H 8.939 8.939 8.629 0.310 RESID 29 (R): N 120.540 120.540 124.640 -4.100 RESID 29 (R): HA 4.542 4.542 4.581 -0.039 RESID 29 (R): C 173.134 173.134 174.431 -1.297 RESID 29 (R): CA 54.820 54.820 55.550 -0.730 RESID 29 (R): CB 34.721 34.721 34.102 0.619 RESID 29 (R): H 9.159 9.159 9.188 -0.029 RESID 30 (C): HA 2.897 2.897 4.571 -1.674 RESID 30 (C): C 174.180 174.180 175.816 -1.636 RESID 30 (C): CA 58.719 58.719 60.148 -1.429 RESID 30 (C): CB 26.106 26.106 28.509 -2.403 RESID 31 (V): N 132.259 132.259 121.633 10.626 RESID 31 (V): HA 3.651 3.651 4.115 -0.464 RESID 31 (V): C 175.711 175.711 175.866 -0.155 RESID 31 (V): CA 64.086 64.086 63.125 0.961 RESID 31 (V): CB 32.512 32.512 32.266 0.246 RESID 31 (V): H 8.659 8.659 8.425 0.234 RESID 32 (K): N 118.630 118.630 121.665 -3.035 RESID 32 (K): HA 4.360 4.360 4.544 -0.184 RESID 32 (K): C 173.015 173.015 174.340 -1.325 RESID 32 (K): CA 56.402 56.402 55.942 0.460 RESID 32 (K): CB 36.004 36.004 35.097 0.907 RESID 32 (K): H 7.673 7.673 8.111 -0.438 RESID 33 (E): N 125.800 125.800 127.125 -1.325 RESID 33 (E): HA 4.853 4.853 4.754 0.099 RESID 33 (E): C 175.060 175.060 175.955 -0.895 RESID 33 (E): CA 54.564 54.564 56.069 -1.506 RESID 33 (E): CB 32.137 32.137 32.565 -0.427 RESID 33 (E): H 8.431 8.431 8.658 -0.227 RESID 34 (G): N 111.079 111.079 113.781 -2.702 RESID 34 (G): C 172.318 172.318 172.632 -0.314 RESID 34 (G): CA 44.641 44.641 45.370 -0.729 RESID 34 (G): H 8.345 8.345 8.552 -0.207 RESID 35 (G): N 107.395 107.395 106.688 0.707 RESID 35 (G): C 171.757 171.757 172.360 -0.603 RESID 35 (G): CA 43.737 43.737 45.048 -1.312 RESID 35 (G): H 8.184 8.184 8.044 0.140 RESID 36 (P): HA 4.476 4.476 4.501 -0.025 RESID 36 (P): C 177.171 177.171 176.232 0.939 RESID 36 (P): CA 62.263 62.263 62.160 0.103 RESID 36 (P): CB 32.261 32.261 29.396 2.865 RESID 37 (A): N 120.595 120.595 123.333 -2.738 RESID 37 (A): HA 3.823 3.823 3.827 -0.004 RESID 37 (A): C 178.547 178.547 177.407 1.140 RESID 37 (A): CA 55.493 55.493 54.529 0.964 RESID 37 (A): CB 18.551 18.551 17.276 1.275 RESID 37 (A): H 8.580 8.580 8.532 0.048 RESID 38 (H): HA 4.615 4.615 4.636 -0.021 RESID 38 (H): C 174.890 174.890 174.633 0.257 RESID 38 (H): CA 55.861 55.861 56.421 -0.560 RESID 38 (H): CB 30.360 30.360 29.348 1.012 RESID 39 (A): N 128.271 128.271 122.219 6.052 RESID 39 (A): HA 4.474 4.474 4.522 -0.048 RESID 39 (A): C 174.351 174.351 176.389 -2.038 RESID 39 (A): CA 51.316 51.316 51.371 -0.055 RESID 39 (A): CB 18.111 18.111 19.445 -1.334 RESID 39 (A): H 7.697 7.697 7.787 -0.090 RESID 40 (K): N 121.927 121.927 119.712 2.215 RESID 40 (K): HA 4.118 4.118 4.419 -0.301 RESID 40 (K): C 177.551 177.551 175.498 2.053 RESID 40 (K): CA 56.144 56.144 54.130 2.014 RESID 40 (K): CB 33.072 33.072 32.199 0.873 RESID 40 (K): H 7.990 7.990 8.305 -0.315 RESID 41 (R): N 119.572 119.572 117.719 1.853 RESID 41 (R): HA 4.638 4.638 4.006 0.632 RESID 41 (R): C 174.770 174.770 175.920 -1.150 RESID 41 (R): CA 53.478 53.478 55.347 -1.869 RESID 41 (R): CB 33.390 33.390 30.643 2.747 RESID 41 (R): H 8.296 8.296 7.420 0.876 RESID 42 (F): N 120.381 120.381 123.564 -3.183 RESID 42 (F): HA 5.047 5.047 5.093 -0.046 RESID 42 (F): C 174.407 174.407 175.806 -1.399 RESID 42 (F): CA 57.026 57.026 55.256 1.770 RESID 42 (F): CB 43.129 43.129 40.663 2.466 RESID 42 (F): H 9.339 9.339 8.864 0.475 RESID 43 (T): N 117.999 117.999 119.141 -1.142 RESID 43 (T): HA 4.704 4.704 4.786 -0.082 RESID 43 (T): C 173.713 173.713 173.088 0.625 RESID 43 (T): CA 62.117 62.117 61.789 0.328 RESID 43 (T): CB 70.104 70.104 70.985 -0.881 RESID 43 (T): H 8.949 8.949 9.227 -0.278 RESID 44 (F): N 129.592 129.592 126.457 3.135 RESID 44 (F): HA 5.395 5.395 4.922 0.473 RESID 44 (F): C 173.221 173.221 172.806 0.415 RESID 44 (F): CA 56.423 56.423 56.115 0.308 RESID 44 (F): CB 43.917 43.917 42.593 1.323 RESID 44 (F): H 10.048 10.048 8.822 1.226 RESID 45 (G): N 105.921 105.921 109.575 -3.654 RESID 45 (G): C 172.774 172.774 171.925 0.849 RESID 45 (G): CA 43.538 43.538 43.359 0.179 RESID 45 (G): H 9.290 9.290 7.929 1.361 RESID 46 (V): N 121.311 121.311 121.536 -0.225 RESID 46 (V): HA 5.350 5.350 4.624 0.726 RESID 46 (V): C 171.140 171.140 174.897 -3.757 RESID 46 (V): CA 58.832 58.832 59.261 -0.429 RESID 46 (V): CB 36.387 36.387 34.133 2.253 RESID 46 (V): H 8.906 8.906 8.025 0.881 RESID 47 (R): N 122.102 122.102 120.261 1.841 RESID 47 (R): HA 4.571 4.571 5.100 -0.529 RESID 47 (R): C 173.683 173.683 174.320 -0.637 RESID 47 (R): CA 54.958 54.958 54.617 0.341 RESID 47 (R): CB 35.716 35.716 33.783 1.933 RESID 47 (R): H 8.008 8.008 7.837 0.171 RESID 48 (V): N 117.391 117.391 119.896 -2.505 RESID 48 (V): HA 4.787 4.787 4.529 0.258 RESID 48 (V): C 172.777 172.777 173.326 -0.549 RESID 48 (V): CA 59.970 59.970 60.418 -0.448 RESID 48 (V): CB 36.312 36.312 36.191 0.121 RESID 48 (V): H 8.103 8.103 9.023 -0.920 RESID 49 (N): N 127.065 127.065 121.089 5.976 RESID 49 (N): HA 3.536 3.536 4.341 -0.805 RESID 49 (N): C 174.221 174.221 174.171 0.050 RESID 49 (N): CA 50.607 50.607 51.110 -0.503 RESID 49 (N): CB 34.742 34.742 37.561 -2.819 RESID 49 (N): H 8.543 8.543 8.648 -0.105 RESID 50 (T): N 114.402 114.402 116.107 -1.705 RESID 50 (T): HA 2.159 2.159 2.975 -0.816 RESID 50 (T): C 175.168 175.168 175.525 -0.357 RESID 50 (T): CA 61.126 61.126 61.486 -0.360 RESID 50 (T): CB 69.987 69.987 68.584 1.403 RESID 50 (T): H 6.801 6.801 7.762 -0.961 RESID 51 (S): N 114.587 114.587 120.622 -6.035 RESID 51 (S): HA 4.105 4.105 3.991 0.114 RESID 51 (S): C 174.760 174.760 175.161 -0.401 RESID 51 (S): CA 59.958 59.958 61.565 -1.607 RESID 51 (S): CB 63.115 63.115 63.216 -0.101 RESID 51 (S): H 6.797 6.797 8.464 -1.667 RESID 52 (D): N 117.329 117.329 117.976 -0.647 RESID 52 (D): HA 4.589 4.589 4.510 0.079 RESID 52 (D): C 177.236 177.236 176.980 0.256 RESID 52 (D): CA 54.550 54.550 54.801 -0.251 RESID 52 (D): CB 40.606 40.606 40.957 -0.351 RESID 52 (D): H 8.784 8.784 8.223 0.561 RESID 53 (R): N 118.330 118.330 119.402 -1.072 RESID 53 (R): HA 4.496 4.496 4.598 -0.102 RESID 53 (R): C 176.062 176.062 175.750 0.312 RESID 53 (R): CA 55.050 55.050 55.934 -0.884 RESID 53 (R): CB 31.441 31.441 33.589 -2.148 RESID 53 (R): H 7.666 7.666 8.181 -0.515 RESID 54 (G): N 110.510 110.510 106.903 3.607 RESID 54 (G): C 177.680 177.680 172.736 4.944 RESID 54 (G): CA 44.677 44.677 44.367 0.309 RESID 54 (G): H 7.248 7.248 7.994 -0.746 RESID 55 (W): N 123.328 123.328 123.230 0.098 RESID 55 (W): HA 4.919 4.919 4.846 0.073 RESID 55 (W): C 178.873 178.873 177.648 1.225 RESID 55 (W): CA 58.117 58.117 57.482 0.635 RESID 55 (W): CB 29.774 29.774 29.405 0.369 RESID 55 (W): H 8.289 8.289 8.260 0.029 RESID 56 (T): N 114.627 114.627 119.101 -4.474 RESID 56 (T): HA 4.329 4.329 4.308 0.021 RESID 56 (T): C 175.261 175.261 174.757 0.504 RESID 56 (T): CA 61.698 61.698 61.477 0.221 RESID 56 (T): CB 72.359 72.359 69.677 2.682 RESID 56 (T): H 8.972 8.972 8.634 0.338 RESID 57 (D): N 120.151 120.151 121.359 -1.208 RESID 57 (D): HA 4.445 4.445 4.448 -0.003 RESID 57 (D): C 175.710 175.710 176.533 -0.823 RESID 57 (D): CA 55.377 55.377 55.209 0.168 RESID 57 (D): CB 40.872 40.872 41.180 -0.308 RESID 57 (D): H 8.379 8.379 8.380 -0.001 RESID 58 (E): N 122.449 122.449 123.634 -1.185 RESID 58 (E): HA 4.465 4.465 4.573 -0.108 RESID 58 (E): C 176.412 176.412 176.797 -0.385 RESID 58 (E): CA 55.471 55.471 56.838 -1.367 RESID 58 (E): CB 31.058 31.058 29.966 1.092 RESID 58 (E): H 8.581 8.581 8.581 0.000 RESID 59 (C): N 126.725 126.725 128.000 -1.275 RESID 59 (C): HA 4.695 4.695 4.497 0.198 RESID 59 (C): C 173.364 173.364 174.106 -0.742 RESID 59 (C): CA 58.920 58.920 57.819 1.101 RESID 59 (C): CB 29.684 29.684 26.187 3.497 RESID 59 (C): H 8.671 8.671 8.969 -0.298 RESID 60 (I): N 126.614 126.614 126.854 -0.240 RESID 60 (I): HA 4.693 4.693 4.339 0.354 RESID 60 (I): C 176.175 176.175 177.075 -0.900 RESID 60 (I): CA 60.776 60.776 61.055 -0.279 RESID 60 (I): CB 38.346 38.346 38.198 0.148 RESID 60 (I): H 8.735 8.735 7.949 0.786 RESID 61 (G): N 112.366 112.366 115.924 -3.558 RESID 61 (G): C 171.844 171.844 173.415 -1.571 RESID 61 (G): CA 44.283 44.283 43.544 0.739 RESID 61 (G): H 8.610 8.610 8.775 -0.165 RESID 62 (E): N 115.030 115.030 119.580 -4.550 RESID 62 (E): HA 4.545 4.545 4.599 -0.054 RESID 62 (E): C 174.927 174.927 174.670 0.257 RESID 62 (E): CA 53.882 53.882 53.349 0.533 RESID 62 (E): CB 30.349 30.349 29.962 0.387 RESID 62 (E): H 8.214 8.214 8.451 -0.237 RESID 63 (P): HA 4.864 4.864 4.372 0.492 RESID 63 (P): C 178.286 178.286 175.947 2.339 RESID 63 (P): CA 62.260 62.260 63.496 -1.236 RESID 63 (P): CB 31.267 31.267 31.445 -0.178 RESID 64 (M): N 123.505 123.505 124.446 -0.941 RESID 64 (M): HA 5.530 5.530 4.910 0.620 RESID 64 (M): C 176.337 176.337 175.247 1.090 RESID 64 (M): CA 51.674 51.674 51.541 0.133 RESID 64 (M): CB 37.597 37.597 33.538 4.059 RESID 64 (M): H 9.267 9.267 8.897 0.370 RESID 65 (P): HA 5.086 5.086 4.316 0.770 RESID 65 (P): C 174.862 174.862 175.414 -0.552 RESID 65 (P): CA 63.666 63.666 63.103 0.563 RESID 65 (P): CB 32.527 32.527 31.816 0.711 RESID 66 (S): N 109.598 109.598 113.187 -3.589 RESID 66 (S): HA 4.813 4.813 5.027 -0.214 RESID 66 (S): C 173.368 173.368 174.573 -1.205 RESID 66 (S): CA 55.463 55.463 56.893 -1.430 RESID 66 (S): CB 66.775 66.775 66.839 -0.064 RESID 66 (S): H 7.165 7.165 7.415 -0.250 RESID 67 (V): N 124.347 124.347 121.607 2.740 RESID 67 (V): HA 2.830 2.830 3.913 -1.083 RESID 67 (V): C 177.116 177.116 176.922 0.194 RESID 67 (V): CA 66.829 66.829 65.309 1.520 RESID 67 (V): CB 31.324 31.324 31.554 -0.230 RESID 67 (V): H 8.522 8.522 8.870 -0.348 RESID 68 (K): N 118.639 118.639 119.859 -1.220 RESID 68 (K): HA 3.469 3.469 4.127 -0.658 RESID 68 (K): C 178.286 178.286 178.865 -0.579 RESID 68 (K): CA 60.350 60.350 58.959 1.391 RESID 68 (K): CB 32.364 32.364 31.570 0.794 RESID 68 (K): H 8.098 8.098 8.649 -0.551 RESID 69 (K): N 115.388 115.388 119.635 -4.247 RESID 69 (K): HA 4.094 4.094 4.165 -0.071 RESID 69 (K): C 179.694 179.694 178.905 0.789 RESID 69 (K): CA 58.828 58.828 59.106 -0.278 RESID 69 (K): CB 32.839 32.839 32.208 0.631 RESID 69 (K): H 7.499 7.499 7.494 0.005 RESID 70 (A): N 124.226 124.226 124.238 -0.012 RESID 70 (A): HA 4.149 4.149 4.185 -0.036 RESID 70 (A): C 181.217 181.217 179.436 1.781 RESID 70 (A): CA 55.716 55.716 55.391 0.325 RESID 70 (A): CB 20.510 20.510 18.518 1.992 RESID 70 (A): H 8.296 8.296 8.110 0.186 RESID 71 (K): N 120.522 120.522 118.244 2.278 RESID 71 (K): HA 3.643 3.643 3.763 -0.119 RESID 71 (K): C 177.937 177.937 178.939 -1.002 RESID 71 (K): CA 61.087 61.087 60.177 0.910 RESID 71 (K): CB 32.128 32.128 32.009 0.119 RESID 71 (K): H 8.385 8.385 7.488 0.897 RESID 72 (D): N 119.428 119.428 118.709 0.719 RESID 72 (D): HA 4.306 4.306 4.495 -0.189 RESID 72 (D): C 177.042 177.042 178.805 -1.763 RESID 72 (D): CA 58.140 58.140 57.258 0.882 RESID 72 (D): CB 40.125 40.125 40.811 -0.686 RESID 72 (D): H 8.029 8.029 7.874 0.155 RESID 73 (S): N 111.435 111.435 115.807 -4.372 RESID 73 (S): HA 4.243 4.243 4.270 -0.027 RESID 73 (S): C 177.000 177.000 176.620 0.380 RESID 73 (S): CA 63.579 63.579 61.901 1.678 RESID 73 (S): CB 60.947 60.947 63.200 -2.253 RESID 73 (S): H 7.785 7.785 8.112 -0.327 RESID 74 (A): N 120.363 120.363 124.128 -3.765 RESID 74 (A): HA 3.963 3.963 4.071 -0.108 RESID 74 (A): C 178.170 178.170 179.132 -0.962 RESID 74 (A): CA 55.498 55.498 54.757 0.741 RESID 74 (A): CB 17.911 17.911 18.279 -0.368 RESID 74 (A): H 7.472 7.472 7.746 -0.274 RESID 75 (A): N 118.116 118.116 121.360 -3.244 RESID 75 (A): HA 3.948 3.948 4.123 -0.175 RESID 75 (A): C 179.341 179.341 179.543 -0.202 RESID 75 (A): CA 55.660 55.660 55.208 0.452 RESID 75 (A): CB 18.942 18.942 18.432 0.510 RESID 75 (A): H 8.653 8.653 8.565 0.088 RESID 76 (V): N 115.858 115.858 117.333 -1.475 RESID 76 (V): HA 3.656 3.656 3.797 -0.141 RESID 76 (V): C 178.051 178.051 177.886 0.165 RESID 76 (V): CA 66.651 66.651 65.962 0.689 RESID 76 (V): CB 31.847 31.847 31.131 0.716 RESID 76 (V): H 8.124 8.124 7.762 0.362 RESID 77 (L): N 119.881 119.881 118.952 0.929 RESID 77 (L): HA 4.189 4.189 4.090 0.099 RESID 77 (L): C 179.692 179.692 179.156 0.536 RESID 77 (L): CA 57.584 57.584 57.186 0.398 RESID 77 (L): CB 41.916 41.916 41.596 0.320 RESID 77 (L): H 7.038 7.038 7.424 -0.386 RESID 78 (L): N 122.083 122.083 121.601 0.482 RESID 78 (L): HA 4.528 4.528 4.139 0.389 RESID 78 (L): C 178.601 178.601 178.463 0.138 RESID 78 (L): CA 57.458 57.458 57.733 -0.276 RESID 78 (L): CB 41.254 41.254 42.082 -0.828 RESID 78 (L): H 7.694 7.694 7.883 -0.189 RESID 79 (L): N 120.548 120.548 117.240 3.308 RESID 79 (L): HA 3.864 3.864 3.984 -0.120 RESID 79 (L): C 178.861 178.861 179.126 -0.265 RESID 79 (L): CA 58.477 58.477 57.776 0.701 RESID 79 (L): CB 41.618 41.618 41.174 0.444 RESID 79 (L): H 8.671 8.671 8.207 0.464 RESID 80 (E): N 117.398 117.398 118.801 -1.403 RESID 80 (E): HA 4.059 4.059 4.078 -0.019 RESID 80 (E): C 178.957 178.957 179.052 -0.095 RESID 80 (E): CA 59.336 59.336 58.913 0.422 RESID 80 (E): CB 29.381 29.381 29.402 -0.021 RESID 80 (E): H 7.613 7.613 7.445 0.168 RESID 81 (L): N 120.633 120.633 121.435 -0.802 RESID 81 (L): HA 4.160 4.160 4.091 0.069 RESID 81 (L): C 180.162 180.162 179.320 0.842 RESID 81 (L): CA 58.113 58.113 57.869 0.244 RESID 81 (L): CB 42.057 42.057 42.285 -0.228 RESID 81 (L): H 7.656 7.656 7.462 0.194 RESID 82 (L): N 118.949 118.949 119.178 -0.229 RESID 82 (L): HA 4.163 4.163 4.245 -0.082 RESID 82 (L): C 178.289 178.289 178.734 -0.445 RESID 82 (L): CA 57.855 57.855 57.150 0.705 RESID 82 (L): CB 42.018 42.018 41.170 0.848 RESID 82 (L): H 8.583 8.583 8.691 -0.108 RESID 83 (N): N 116.570 116.570 117.668 -1.098 RESID 83 (N): HA 4.729 4.729 4.713 0.016 RESID 83 (N): C 174.784 174.784 175.247 -0.463 RESID 83 (N): CA 53.739 53.739 53.825 -0.086 RESID 83 (N): CB 39.148 39.148 38.731 0.417 RESID 83 (N): H 7.920 7.920 7.934 -0.014 RESID 84 (K): N 120.363 120.363 120.464 -0.101 RESID 84 (K): HA 4.404 4.404 4.587 -0.183 RESID 84 (K): C 175.910 175.910 175.206 0.704 RESID 84 (K): CA 56.836 56.836 55.329 1.507 RESID 84 (K): CB 32.999 32.999 32.454 0.545 RESID 84 (K): H 7.593 7.593 7.580 0.013 N HA C CA CB H RESID 17 (I): 2.125 -0.287 -0.888 0.845 0.100 -0.402 RESID 18 (C): -1.391 -0.384 -0.057 2.555 -1.001 0.053 RESID 19 (L): -3.987 -0.019 1.421 0.000 0.173 -0.323 RESID 20 (R): -0.652 -0.021 0.348 0.102 -0.174 -0.498 RESID 21 (K): 0.528 -0.084 -0.064 -0.301 -0.221 0.148 RESID 22 (N): -0.539 -0.030 -0.281 0.147 -0.147 0.145 RESID 23 (W): 0.341 0.080 -1.308 -2.599 0.910 0.610 RESID 24 (P): ----- -0.026 -1.145 -0.316 -1.001 ----- RESID 25 (M): -1.176 -0.046 -0.042 0.833 -0.330 -0.164 RESID 26 (P): ----- -0.326 -1.304 0.663 0.068 ----- RESID 27 (S): 1.434 0.040 -0.155 -1.190 0.200 0.065 RESID 28 (Y): 1.787 0.555 1.902 -0.383 0.888 0.310 RESID 29 (R): -4.100 -0.039 -1.297 -0.730 0.619 -0.029 RESID 30 (C): ----- -1.674 -1.636 -1.429 -2.403 ----- RESID 31 (V): 10.626 -0.464 -0.155 0.961 0.246 0.234 RESID 32 (K): -3.035 -0.184 -1.325 0.460 0.907 -0.438 RESID 33 (E): -1.325 0.099 -0.895 -1.506 -0.427 -0.227 RESID 34 (G): -2.702 ----- -0.314 -0.729 ----- -0.207 RESID 35 (G): 0.707 ----- -0.603 -1.312 ----- 0.140 RESID 36 (P): ----- -0.025 0.939 0.103 2.865 ----- RESID 37 (A): -2.738 -0.004 1.140 0.964 1.275 0.048 RESID 38 (H): ----- -0.021 0.257 -0.560 1.012 ----- RESID 39 (A): 6.052 -0.048 -2.038 -0.055 -1.334 -0.090 RESID 40 (K): 2.215 -0.301 2.053 2.014 0.873 -0.315 RESID 41 (R): 1.853 0.632 -1.150 -1.869 2.747 0.876 RESID 42 (F): -3.183 -0.046 -1.399 1.770 2.466 0.475 RESID 43 (T): -1.142 -0.082 0.625 0.328 -0.881 -0.278 RESID 44 (F): 3.135 0.473 0.415 0.308 1.323 1.226 RESID 45 (G): -3.654 ----- 0.849 0.179 ----- 1.361 RESID 46 (V): -0.225 0.726 -3.757 -0.429 2.253 0.881 RESID 47 (R): 1.841 -0.529 -0.637 0.341 1.933 0.171 RESID 48 (V): -2.505 0.258 -0.549 -0.448 0.121 -0.920 RESID 49 (N): 5.976 -0.805 0.050 -0.503 -2.819 -0.105 RESID 50 (T): -1.705 -0.816 -0.357 -0.360 1.403 -0.961 RESID 51 (S): -6.035 0.114 -0.401 -1.607 -0.101 -1.667 RESID 52 (D): -0.647 0.079 0.256 -0.251 -0.351 0.561 RESID 53 (R): -1.072 -0.102 0.312 -0.884 -2.148 -0.515 RESID 54 (G): 3.607 ----- 4.944 0.309 ----- -0.746 RESID 55 (W): 0.098 0.073 1.225 0.635 0.369 0.029 RESID 56 (T): -4.474 0.021 0.504 0.221 2.682 0.338 RESID 57 (D): -1.208 -0.003 -0.823 0.168 -0.308 -0.001 RESID 58 (E): -1.185 -0.108 -0.385 -1.367 1.092 0.000 RESID 59 (C): -1.275 0.198 -0.742 1.101 3.497 -0.298 RESID 60 (I): -0.240 0.354 -0.900 -0.279 0.148 0.786 RESID 61 (G): -3.558 ----- -1.571 0.739 ----- -0.165 RESID 62 (E): -4.550 -0.054 0.257 0.533 0.387 -0.237 RESID 63 (P): ----- 0.492 2.339 -1.236 -0.178 ----- RESID 64 (M): -0.941 0.620 1.090 0.133 4.059 0.370 RESID 65 (P): ----- 0.770 -0.552 0.563 0.711 ----- RESID 66 (S): -3.589 -0.214 -1.205 -1.430 -0.064 -0.250 RESID 67 (V): 2.740 -1.083 0.194 1.520 -0.230 -0.348 RESID 68 (K): -1.220 -0.658 -0.579 1.391 0.794 -0.551 RESID 69 (K): -4.247 -0.071 0.789 -0.278 0.631 0.005 RESID 70 (A): -0.012 -0.036 1.781 0.325 1.992 0.186 RESID 71 (K): 2.278 -0.119 -1.002 0.910 0.119 0.897 RESID 72 (D): 0.719 -0.189 -1.763 0.882 -0.686 0.155 RESID 73 (S): -4.372 -0.027 0.380 1.678 -2.253 -0.327 RESID 74 (A): -3.765 -0.108 -0.962 0.741 -0.368 -0.274 RESID 75 (A): -3.244 -0.175 -0.202 0.452 0.510 0.088 RESID 76 (V): -1.475 -0.141 0.165 0.689 0.716 0.362 RESID 77 (L): 0.929 0.099 0.536 0.398 0.320 -0.386 RESID 78 (L): 0.482 0.389 0.138 -0.276 -0.828 -0.189 RESID 79 (L): 3.308 -0.120 -0.265 0.701 0.444 0.464 RESID 80 (E): -1.403 -0.019 -0.095 0.422 -0.021 0.168 RESID 81 (L): -0.802 0.069 0.842 0.244 -0.228 0.194 RESID 82 (L): -0.229 -0.082 -0.445 0.705 0.848 -0.108 RESID 83 (N): -1.098 0.016 -0.463 -0.086 0.417 -0.014 RESID 84 (K): -0.101 -0.183 0.704 1.507 0.545 0.013 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 62 Average Difference: 0.560 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 74 Average Difference: 0.030 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 69 Average Difference: 0.096 +/- 1.211 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 69 Average Difference: -0.110 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 64 Average Difference: -0.378 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 62 Average Difference: 0.001 +/- 0.509 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 121.789 -2.408 RESID 16 (D): HA 4.340 4.340 4.436 -0.096 RESID 16 (D): C 178.935 178.935 177.741 1.194 RESID 16 (D): CA 57.708 57.708 57.444 0.264 RESID 16 (D): CB 40.681 40.681 40.772 -0.091 RESID 16 (D): H 8.320 8.320 8.736 -0.416 RESID 17 (I): N 121.475 121.475 120.798 0.677 RESID 17 (I): HA 3.546 3.546 3.828 -0.282 RESID 17 (I): C 177.116 177.116 178.115 -0.999 RESID 17 (I): CA 65.233 65.233 64.268 0.965 RESID 17 (I): CB 37.701 37.701 37.476 0.225 RESID 17 (I): H 7.793 7.793 7.975 -0.182 RESID 18 (C): N 117.506 117.506 118.383 -0.877 RESID 18 (C): HA 3.942 3.942 4.399 -0.457 RESID 18 (C): C 176.671 176.671 177.156 -0.485 RESID 18 (C): CA 64.624 64.624 62.850 1.774 RESID 18 (C): CB 25.965 25.965 26.796 -0.831 RESID 18 (C): H 7.823 7.823 8.092 -0.269 RESID 19 (L): N 118.832 118.832 122.687 -3.855 RESID 19 (L): HA 4.096 4.096 4.153 -0.057 RESID 19 (L): C 180.698 180.698 179.359 1.339 RESID 19 (L): CA 57.937 57.937 57.952 -0.015 RESID 19 (L): CB 42.066 42.066 41.928 0.138 RESID 19 (L): H 8.101 8.101 8.605 -0.504 RESID 20 (R): N 119.443 119.443 119.886 -0.443 RESID 20 (R): HA 3.934 3.934 3.986 -0.052 RESID 20 (R): C 178.169 178.169 177.747 0.422 RESID 20 (R): CA 58.875 58.875 58.664 0.211 RESID 20 (R): CB 29.980 29.980 30.174 -0.194 RESID 20 (R): H 7.934 7.934 8.445 -0.511 RESID 21 (K): N 116.636 116.636 116.395 0.241 RESID 21 (K): HA 3.773 3.773 3.889 -0.116 RESID 21 (K): C 175.224 175.224 175.594 -0.370 RESID 21 (K): CA 55.078 55.078 55.074 0.004 RESID 21 (K): CB 30.517 30.517 30.596 -0.079 RESID 21 (K): H 7.553 7.553 7.301 0.252 RESID 22 (N): N 114.898 114.898 114.315 0.583 RESID 22 (N): HA 4.302 4.302 4.399 -0.097 RESID 22 (N): C 174.073 174.073 174.616 -0.543 RESID 22 (N): CA 54.433 54.433 54.045 0.388 RESID 22 (N): CB 37.017 37.017 37.728 -0.711 RESID 22 (N): H 7.640 7.640 7.765 -0.125 RESID 23 (W): N 120.563 120.563 119.880 0.683 RESID 23 (W): HA 5.241 5.241 5.129 0.112 RESID 23 (W): C 173.601 173.601 175.109 -1.508 RESID 23 (W): CA 51.820 51.820 54.273 -2.453 RESID 23 (W): CB 29.574 29.574 28.261 1.313 RESID 23 (W): H 8.692 8.692 7.779 0.913 RESID 24 (P): HA 4.459 4.459 4.523 -0.064 RESID 24 (P): C 175.391 175.391 176.735 -1.344 RESID 24 (P): CA 62.098 62.098 62.338 -0.240 RESID 24 (P): CB 31.582 31.582 32.665 -1.083 RESID 25 (M): N 116.562 116.562 117.555 -0.993 RESID 25 (M): HA 4.751 4.751 4.777 -0.026 RESID 25 (M): C 175.240 175.240 174.782 0.458 RESID 25 (M): CA 53.800 53.800 53.244 0.556 RESID 25 (M): CB 30.695 30.695 30.873 -0.178 RESID 25 (M): H 8.201 8.201 8.504 -0.303 RESID 26 (P): HA 4.324 4.324 4.883 -0.559 RESID 26 (P): C 174.890 174.890 176.134 -1.244 RESID 26 (P): CA 63.481 63.481 62.795 0.685 RESID 26 (P): CB 32.725 32.725 32.753 -0.028 RESID 27 (S): N 116.608 116.608 116.116 0.492 RESID 27 (S): HA 4.781 4.781 4.785 -0.004 RESID 27 (S): C 173.365 173.365 173.353 0.012 RESID 27 (S): CA 57.219 57.219 57.907 -0.688 RESID 27 (S): CB 64.227 64.227 64.314 -0.087 RESID 27 (S): H 8.555 8.555 8.568 -0.012 RESID 28 (Y): N 125.256 125.256 123.518 1.738 RESID 28 (Y): HA 5.621 5.621 5.076 0.545 RESID 28 (Y): C 176.175 176.175 174.893 1.282 RESID 28 (Y): CA 57.563 57.563 58.024 -0.461 RESID 28 (Y): CB 41.861 41.861 40.816 1.045 RESID 28 (Y): H 8.939 8.939 8.620 0.319 RESID 29 (R): N 120.540 120.540 126.425 -5.885 RESID 29 (R): HA 4.542 4.542 4.605 -0.063 RESID 29 (R): C 173.134 173.134 174.852 -1.718 RESID 29 (R): CA 54.820 54.820 55.763 -0.943 RESID 29 (R): CB 34.721 34.721 32.895 1.826 RESID 29 (R): H 9.159 9.159 9.488 -0.329 RESID 30 (C): HA 2.897 2.897 4.675 -1.778 RESID 30 (C): C 174.180 174.180 175.792 -1.612 RESID 30 (C): CA 58.719 58.719 60.645 -1.926 RESID 30 (C): CB 26.106 26.106 28.515 -2.409 RESID 31 (V): N 132.259 132.259 121.736 10.523 RESID 31 (V): HA 3.651 3.651 4.135 -0.484 RESID 31 (V): C 175.711 175.711 175.450 0.261 RESID 31 (V): CA 64.086 64.086 63.244 0.842 RESID 31 (V): CB 32.512 32.512 32.357 0.155 RESID 31 (V): H 8.659 8.659 8.598 0.061 RESID 32 (K): N 118.630 118.630 121.598 -2.968 RESID 32 (K): HA 4.360 4.360 4.552 -0.192 RESID 32 (K): C 173.015 173.015 174.423 -1.408 RESID 32 (K): CA 56.402 56.402 55.916 0.486 RESID 32 (K): CB 36.004 36.004 35.026 0.978 RESID 32 (K): H 7.673 7.673 8.175 -0.502 RESID 33 (E): N 125.800 125.800 126.629 -0.829 RESID 33 (E): HA 4.853 4.853 4.742 0.111 RESID 33 (E): C 175.060 175.060 175.760 -0.700 RESID 33 (E): CA 54.564 54.564 55.961 -1.397 RESID 33 (E): CB 32.137 32.137 32.826 -0.689 RESID 33 (E): H 8.431 8.431 8.615 -0.184 RESID 34 (G): N 111.079 111.079 112.931 -1.852 RESID 34 (G): C 172.318 172.318 172.859 -0.541 RESID 34 (G): CA 44.641 44.641 45.133 -0.492 RESID 34 (G): H 8.345 8.345 8.676 -0.331 RESID 35 (G): N 107.395 107.395 107.399 -0.004 RESID 35 (G): C 171.757 171.757 172.655 -0.898 RESID 35 (G): CA 43.737 43.737 44.877 -1.139 RESID 35 (G): H 8.184 8.184 7.898 0.286 RESID 36 (P): HA 4.476 4.476 4.359 0.117 RESID 36 (P): C 177.171 177.171 176.343 0.828 RESID 36 (P): CA 62.263 62.263 64.181 -1.918 RESID 36 (P): CB 32.261 32.261 32.227 0.034 RESID 37 (A): N 120.595 120.595 115.458 5.137 RESID 37 (A): HA 3.823 3.823 4.294 -0.471 RESID 37 (A): C 178.547 178.547 177.962 0.585 RESID 37 (A): CA 55.493 55.493 52.247 3.246 RESID 37 (A): CB 18.551 18.551 18.829 -0.278 RESID 37 (A): H 8.580 8.580 7.631 0.949 RESID 38 (H): HA 4.615 4.615 4.495 0.120 RESID 38 (H): C 174.890 174.890 174.711 0.179 RESID 38 (H): CA 55.861 55.861 57.069 -1.208 RESID 38 (H): CB 30.360 30.360 29.458 0.902 RESID 39 (A): N 128.271 128.271 122.081 6.190 RESID 39 (A): HA 4.474 4.474 4.427 0.047 RESID 39 (A): C 174.351 174.351 176.628 -2.277 RESID 39 (A): CA 51.316 51.316 51.321 -0.005 RESID 39 (A): CB 18.111 18.111 18.931 -0.820 RESID 39 (A): H 7.697 7.697 7.605 0.092 RESID 40 (K): N 121.927 121.927 119.094 2.833 RESID 40 (K): HA 4.118 4.118 4.332 -0.214 RESID 40 (K): C 177.551 177.551 175.317 2.234 RESID 40 (K): CA 56.144 56.144 54.053 2.091 RESID 40 (K): CB 33.072 33.072 32.225 0.847 RESID 40 (K): H 7.990 7.990 7.472 0.518 RESID 41 (R): N 119.572 119.572 118.560 1.012 RESID 41 (R): HA 4.638 4.638 4.142 0.496 RESID 41 (R): C 174.770 174.770 176.062 -1.292 RESID 41 (R): CA 53.478 53.478 54.291 -0.813 RESID 41 (R): CB 33.390 33.390 30.064 3.326 RESID 41 (R): H 8.296 8.296 7.489 0.807 RESID 42 (F): N 120.381 120.381 123.400 -3.019 RESID 42 (F): HA 5.047 5.047 5.015 0.032 RESID 42 (F): C 174.407 174.407 175.891 -1.484 RESID 42 (F): CA 57.026 57.026 55.921 1.105 RESID 42 (F): CB 43.129 43.129 40.952 2.177 RESID 42 (F): H 9.339 9.339 8.888 0.451 RESID 43 (T): N 117.999 117.999 119.069 -1.070 RESID 43 (T): HA 4.704 4.704 4.808 -0.104 RESID 43 (T): C 173.713 173.713 172.675 1.038 RESID 43 (T): CA 62.117 62.117 61.573 0.544 RESID 43 (T): CB 70.104 70.104 70.852 -0.748 RESID 43 (T): H 8.949 8.949 8.929 0.020 RESID 44 (F): N 129.592 129.592 126.232 3.360 RESID 44 (F): HA 5.395 5.395 4.933 0.462 RESID 44 (F): C 173.221 173.221 172.696 0.525 RESID 44 (F): CA 56.423 56.423 56.327 0.096 RESID 44 (F): CB 43.917 43.917 42.423 1.494 RESID 44 (F): H 10.048 10.048 8.799 1.249 RESID 45 (G): N 105.921 105.921 109.255 -3.334 RESID 45 (G): C 172.774 172.774 171.698 1.076 RESID 45 (G): CA 43.538 43.538 43.356 0.182 RESID 45 (G): H 9.290 9.290 7.782 1.508 RESID 46 (V): N 121.311 121.311 121.186 0.125 RESID 46 (V): HA 5.350 5.350 4.681 0.669 RESID 46 (V): C 171.140 171.140 174.980 -3.840 RESID 46 (V): CA 58.832 58.832 59.648 -0.816 RESID 46 (V): CB 36.387 36.387 34.251 2.136 RESID 46 (V): H 8.906 8.906 7.540 1.366 RESID 47 (R): N 122.102 122.102 120.715 1.387 RESID 47 (R): HA 4.571 4.571 5.283 -0.712 RESID 47 (R): C 173.683 173.683 174.701 -1.018 RESID 47 (R): CA 54.958 54.958 54.280 0.678 RESID 47 (R): CB 35.716 35.716 34.072 1.644 RESID 47 (R): H 8.008 8.008 7.934 0.074 RESID 48 (V): N 117.391 117.391 119.838 -2.447 RESID 48 (V): HA 4.787 4.787 4.394 0.393 RESID 48 (V): C 172.777 172.777 173.376 -0.599 RESID 48 (V): CA 59.970 59.970 60.404 -0.434 RESID 48 (V): CB 36.312 36.312 36.051 0.261 RESID 48 (V): H 8.103 8.103 9.131 -1.028 RESID 49 (N): N 127.065 127.065 122.270 4.795 RESID 49 (N): HA 3.536 3.536 4.112 -0.576 RESID 49 (N): C 174.221 174.221 174.121 0.100 RESID 49 (N): CA 50.607 50.607 51.707 -1.100 RESID 49 (N): CB 34.742 34.742 37.784 -3.042 RESID 49 (N): H 8.543 8.543 8.480 0.063 RESID 50 (T): N 114.402 114.402 115.088 -0.686 RESID 50 (T): HA 2.159 2.159 3.040 -0.881 RESID 50 (T): C 175.168 175.168 175.737 -0.569 RESID 50 (T): CA 61.126 61.126 61.362 -0.236 RESID 50 (T): CB 69.987 69.987 68.733 1.254 RESID 50 (T): H 6.801 6.801 7.726 -0.925 RESID 51 (S): N 114.587 114.587 120.427 -5.840 RESID 51 (S): HA 4.105 4.105 4.032 0.073 RESID 51 (S): C 174.760 174.760 174.961 -0.201 RESID 51 (S): CA 59.958 59.958 60.996 -1.038 RESID 51 (S): CB 63.115 63.115 63.239 -0.124 RESID 51 (S): H 6.797 6.797 8.404 -1.607 RESID 52 (D): N 117.329 117.329 118.814 -1.485 RESID 52 (D): HA 4.589 4.589 4.616 -0.027 RESID 52 (D): C 177.236 177.236 176.596 0.640 RESID 52 (D): CA 54.550 54.550 54.580 -0.030 RESID 52 (D): CB 40.606 40.606 40.877 -0.271 RESID 52 (D): H 8.784 8.784 8.107 0.677 RESID 53 (R): N 118.330 118.330 118.762 -0.432 RESID 53 (R): HA 4.496 4.496 4.480 0.016 RESID 53 (R): C 176.062 176.062 176.199 -0.137 RESID 53 (R): CA 55.050 55.050 56.049 -0.999 RESID 53 (R): CB 31.441 31.441 33.561 -2.120 RESID 53 (R): H 7.666 7.666 8.037 -0.371 RESID 54 (G): N 110.510 110.510 107.311 3.199 RESID 54 (G): C 177.680 177.680 172.458 5.222 RESID 54 (G): CA 44.677 44.677 44.165 0.512 RESID 54 (G): H 7.248 7.248 7.893 -0.645 RESID 55 (W): N 123.328 123.328 122.893 0.435 RESID 55 (W): HA 4.919 4.919 4.806 0.113 RESID 55 (W): C 178.873 178.873 177.355 1.518 RESID 55 (W): CA 58.117 58.117 57.668 0.449 RESID 55 (W): CB 29.774 29.774 29.462 0.312 RESID 55 (W): H 8.289 8.289 8.272 0.017 RESID 56 (T): N 114.627 114.627 116.713 -2.086 RESID 56 (T): HA 4.329 4.329 4.419 -0.090 RESID 56 (T): C 175.261 175.261 174.807 0.454 RESID 56 (T): CA 61.698 61.698 61.240 0.458 RESID 56 (T): CB 72.359 72.359 70.107 2.252 RESID 56 (T): H 8.972 8.972 8.453 0.519 RESID 57 (D): N 120.151 120.151 120.940 -0.789 RESID 57 (D): HA 4.445 4.445 4.451 -0.006 RESID 57 (D): C 175.710 175.710 176.309 -0.599 RESID 57 (D): CA 55.377 55.377 54.395 0.982 RESID 57 (D): CB 40.872 40.872 41.194 -0.322 RESID 57 (D): H 8.379 8.379 8.399 -0.020 RESID 58 (E): N 122.449 122.449 121.806 0.643 RESID 58 (E): HA 4.465 4.465 4.553 -0.088 RESID 58 (E): C 176.412 176.412 177.166 -0.754 RESID 58 (E): CA 55.471 55.471 57.785 -2.314 RESID 58 (E): CB 31.058 31.058 29.878 1.180 RESID 58 (E): H 8.581 8.581 8.508 0.073 RESID 59 (C): N 126.725 126.725 124.942 1.783 RESID 59 (C): HA 4.695 4.695 4.443 0.252 RESID 59 (C): C 173.364 173.364 174.132 -0.768 RESID 59 (C): CA 58.920 58.920 57.578 1.342 RESID 59 (C): CB 29.684 29.684 25.796 3.888 RESID 59 (C): H 8.671 8.671 8.689 -0.018 RESID 60 (I): N 126.614 126.614 126.990 -0.376 RESID 60 (I): HA 4.693 4.693 4.539 0.154 RESID 60 (I): C 176.175 176.175 176.796 -0.621 RESID 60 (I): CA 60.776 60.776 60.037 0.739 RESID 60 (I): CB 38.346 38.346 37.511 0.835 RESID 60 (I): H 8.735 8.735 8.067 0.668 RESID 61 (G): N 112.366 112.366 116.751 -4.385 RESID 61 (G): C 171.844 171.844 173.451 -1.607 RESID 61 (G): CA 44.283 44.283 44.370 -0.087 RESID 61 (G): H 8.610 8.610 8.604 0.006 RESID 62 (E): N 115.030 115.030 120.406 -5.376 RESID 62 (E): HA 4.545 4.545 4.651 -0.106 RESID 62 (E): C 174.927 174.927 174.896 0.031 RESID 62 (E): CA 53.882 53.882 54.233 -0.350 RESID 62 (E): CB 30.349 30.349 29.754 0.595 RESID 62 (E): H 8.214 8.214 8.055 0.159 RESID 63 (P): HA 4.864 4.864 4.478 0.386 RESID 63 (P): C 178.286 178.286 176.233 2.053 RESID 63 (P): CA 62.260 62.260 63.512 -1.252 RESID 63 (P): CB 31.267 31.267 31.355 -0.088 RESID 64 (M): N 123.505 123.505 123.904 -0.399 RESID 64 (M): HA 5.530 5.530 4.944 0.586 RESID 64 (M): C 176.337 176.337 174.600 1.737 RESID 64 (M): CA 51.674 51.674 51.664 0.010 RESID 64 (M): CB 37.597 37.597 34.393 3.204 RESID 64 (M): H 9.267 9.267 8.781 0.486 RESID 65 (P): HA 5.086 5.086 4.407 0.679 RESID 65 (P): C 174.862 174.862 175.342 -0.480 RESID 65 (P): CA 63.666 63.666 63.003 0.663 RESID 65 (P): CB 32.527 32.527 31.738 0.789 RESID 66 (S): N 109.598 109.598 113.485 -3.887 RESID 66 (S): HA 4.813 4.813 4.942 -0.129 RESID 66 (S): C 173.368 173.368 174.463 -1.095 RESID 66 (S): CA 55.463 55.463 56.975 -1.512 RESID 66 (S): CB 66.775 66.775 66.796 -0.021 RESID 66 (S): H 7.165 7.165 7.387 -0.222 RESID 67 (V): N 124.347 124.347 122.935 1.412 RESID 67 (V): HA 2.830 2.830 3.893 -1.063 RESID 67 (V): C 177.116 177.116 176.997 0.119 RESID 67 (V): CA 66.829 66.829 64.834 1.995 RESID 67 (V): CB 31.324 31.324 31.629 -0.305 RESID 67 (V): H 8.522 8.522 8.768 -0.246 RESID 68 (K): N 118.639 118.639 120.157 -1.518 RESID 68 (K): HA 3.469 3.469 4.083 -0.614 RESID 68 (K): C 178.286 178.286 178.493 -0.207 RESID 68 (K): CA 60.350 60.350 59.586 0.764 RESID 68 (K): CB 32.364 32.364 31.902 0.461 RESID 68 (K): H 8.098 8.098 8.460 -0.362 RESID 69 (K): N 115.388 115.388 118.474 -3.086 RESID 69 (K): HA 4.094 4.094 4.325 -0.231 RESID 69 (K): C 179.694 179.694 178.254 1.440 RESID 69 (K): CA 58.828 58.828 58.207 0.621 RESID 69 (K): CB 32.839 32.839 32.092 0.747 RESID 69 (K): H 7.499 7.499 7.619 -0.120 RESID 70 (A): N 124.226 124.226 124.493 -0.267 RESID 70 (A): HA 4.149 4.149 4.160 -0.011 RESID 70 (A): C 181.217 181.217 179.376 1.841 RESID 70 (A): CA 55.716 55.716 55.403 0.313 RESID 70 (A): CB 20.510 20.510 18.650 1.860 RESID 70 (A): H 8.296 8.296 8.043 0.253 RESID 71 (K): N 120.522 120.522 117.658 2.864 RESID 71 (K): HA 3.643 3.643 4.222 -0.579 RESID 71 (K): C 177.937 177.937 178.640 -0.703 RESID 71 (K): CA 61.087 61.087 59.528 1.559 RESID 71 (K): CB 32.128 32.128 31.480 0.648 RESID 71 (K): H 8.385 8.385 7.525 0.860 RESID 72 (D): N 119.428 119.428 119.819 -0.391 RESID 72 (D): HA 4.306 4.306 4.368 -0.062 RESID 72 (D): C 177.042 177.042 178.329 -1.287 RESID 72 (D): CA 58.140 58.140 57.670 0.470 RESID 72 (D): CB 40.125 40.125 40.680 -0.555 RESID 72 (D): H 8.029 8.029 7.832 0.197 RESID 73 (S): N 111.435 111.435 115.441 -4.006 RESID 73 (S): HA 4.243 4.243 4.191 0.052 RESID 73 (S): C 177.000 177.000 176.491 0.509 RESID 73 (S): CA 63.579 63.579 61.471 2.108 RESID 73 (S): CB 60.947 60.947 63.071 -2.124 RESID 73 (S): H 7.785 7.785 8.070 -0.285 RESID 74 (A): N 120.363 120.363 123.616 -3.253 RESID 74 (A): HA 3.963 3.963 4.025 -0.062 RESID 74 (A): C 178.170 178.170 179.432 -1.262 RESID 74 (A): CA 55.498 55.498 54.991 0.507 RESID 74 (A): CB 17.911 17.911 18.440 -0.529 RESID 74 (A): H 7.472 7.472 7.829 -0.357 RESID 75 (A): N 118.116 118.116 121.768 -3.652 RESID 75 (A): HA 3.948 3.948 4.114 -0.166 RESID 75 (A): C 179.341 179.341 179.313 0.028 RESID 75 (A): CA 55.660 55.660 55.296 0.364 RESID 75 (A): CB 18.942 18.942 18.424 0.518 RESID 75 (A): H 8.653 8.653 8.688 -0.035 RESID 76 (V): N 115.858 115.858 118.005 -2.147 RESID 76 (V): HA 3.656 3.656 3.839 -0.183 RESID 76 (V): C 178.051 178.051 177.579 0.472 RESID 76 (V): CA 66.651 66.651 64.868 1.782 RESID 76 (V): CB 31.847 31.847 31.531 0.316 RESID 76 (V): H 8.124 8.124 7.698 0.426 RESID 77 (L): N 119.881 119.881 118.184 1.697 RESID 77 (L): HA 4.189 4.189 4.409 -0.220 RESID 77 (L): C 179.692 179.692 179.526 0.166 RESID 77 (L): CA 57.584 57.584 56.949 0.635 RESID 77 (L): CB 41.916 41.916 41.687 0.229 RESID 77 (L): H 7.038 7.038 7.178 -0.140 RESID 78 (L): N 122.083 122.083 121.922 0.161 RESID 78 (L): HA 4.528 4.528 4.150 0.378 RESID 78 (L): C 178.601 178.601 178.549 0.052 RESID 78 (L): CA 57.458 57.458 57.641 -0.183 RESID 78 (L): CB 41.254 41.254 42.072 -0.818 RESID 78 (L): H 7.694 7.694 8.149 -0.455 RESID 79 (L): N 120.548 120.548 117.807 2.741 RESID 79 (L): HA 3.864 3.864 4.091 -0.227 RESID 79 (L): C 178.861 178.861 177.902 0.959 RESID 79 (L): CA 58.477 58.477 57.534 0.943 RESID 79 (L): CB 41.618 41.618 41.206 0.412 RESID 79 (L): H 8.671 8.671 8.216 0.455 RESID 80 (E): N 117.398 117.398 116.534 0.864 RESID 80 (E): HA 4.059 4.059 4.184 -0.125 RESID 80 (E): C 178.957 178.957 178.633 0.324 RESID 80 (E): CA 59.336 59.336 58.232 1.104 RESID 80 (E): CB 29.381 29.381 29.713 -0.332 RESID 80 (E): H 7.613 7.613 7.391 0.222 RESID 81 (L): N 120.633 120.633 120.679 -0.046 RESID 81 (L): HA 4.160 4.160 4.069 0.091 RESID 81 (L): C 180.162 180.162 178.877 1.285 RESID 81 (L): CA 58.113 58.113 57.673 0.440 RESID 81 (L): CB 42.057 42.057 42.353 -0.296 RESID 81 (L): H 7.656 7.656 7.381 0.275 RESID 82 (L): N 118.949 118.949 117.058 1.891 RESID 82 (L): HA 4.163 4.163 4.303 -0.140 RESID 82 (L): C 178.289 178.289 177.828 0.461 RESID 82 (L): CA 57.855 57.855 56.289 1.566 RESID 82 (L): CB 42.018 42.018 40.800 1.218 RESID 82 (L): H 8.583 8.583 8.293 0.290 RESID 83 (N): N 116.570 116.570 117.060 -0.490 RESID 83 (N): HA 4.729 4.729 4.762 -0.033 RESID 83 (N): C 174.784 174.784 175.373 -0.589 RESID 83 (N): CA 53.739 53.739 53.878 -0.139 RESID 83 (N): CB 39.148 39.148 39.813 -0.666 RESID 83 (N): H 7.920 7.920 7.651 0.269 RESID 84 (K): N 120.363 120.363 119.916 0.447 RESID 84 (K): HA 4.404 4.404 4.620 -0.216 RESID 84 (K): C 175.910 175.910 175.329 0.581 RESID 84 (K): CA 56.836 56.836 55.520 1.316 RESID 84 (K): CB 32.999 32.999 32.823 0.176 RESID 84 (K): H 7.593 7.593 7.615 -0.022 N HA C CA CB H RESID 17 (I): 0.677 -0.282 -0.999 0.965 0.225 -0.182 RESID 18 (C): -0.877 -0.457 -0.485 1.774 -0.831 -0.269 RESID 19 (L): -3.855 -0.057 1.339 -0.015 0.138 -0.504 RESID 20 (R): -0.443 -0.052 0.422 0.211 -0.194 -0.511 RESID 21 (K): 0.241 -0.116 -0.370 0.004 -0.079 0.252 RESID 22 (N): 0.583 -0.097 -0.543 0.388 -0.711 -0.125 RESID 23 (W): 0.683 0.112 -1.508 -2.453 1.313 0.913 RESID 24 (P): ----- -0.064 -1.344 -0.240 -1.083 ----- RESID 25 (M): -0.993 -0.026 0.458 0.556 -0.178 -0.303 RESID 26 (P): ----- -0.559 -1.244 0.685 -0.028 ----- RESID 27 (S): 0.492 -0.004 0.012 -0.688 -0.087 -0.012 RESID 28 (Y): 1.738 0.545 1.282 -0.461 1.045 0.319 RESID 29 (R): -5.885 -0.063 -1.718 -0.943 1.826 -0.329 RESID 30 (C): ----- -1.778 -1.612 -1.926 -2.409 ----- RESID 31 (V): 10.523 -0.484 0.261 0.842 0.155 0.061 RESID 32 (K): -2.968 -0.192 -1.408 0.486 0.978 -0.502 RESID 33 (E): -0.829 0.111 -0.700 -1.397 -0.689 -0.184 RESID 34 (G): -1.852 ----- -0.541 -0.492 ----- -0.331 RESID 35 (G): -0.004 ----- -0.898 -1.139 ----- 0.286 RESID 36 (P): ----- 0.117 0.828 -1.918 0.034 ----- RESID 37 (A): 5.137 -0.471 0.585 3.246 -0.278 0.949 RESID 38 (H): ----- 0.120 0.179 -1.208 0.902 ----- RESID 39 (A): 6.190 0.047 -2.277 -0.005 -0.820 0.092 RESID 40 (K): 2.833 -0.214 2.234 2.091 0.847 0.518 RESID 41 (R): 1.012 0.496 -1.292 -0.813 3.326 0.807 RESID 42 (F): -3.019 0.032 -1.484 1.105 2.177 0.451 RESID 43 (T): -1.070 -0.104 1.038 0.544 -0.748 0.020 RESID 44 (F): 3.360 0.462 0.525 0.096 1.494 1.249 RESID 45 (G): -3.334 ----- 1.076 0.182 ----- 1.508 RESID 46 (V): 0.125 0.669 -3.840 -0.816 2.136 1.366 RESID 47 (R): 1.387 -0.712 -1.018 0.678 1.644 0.074 RESID 48 (V): -2.447 0.393 -0.599 -0.434 0.261 -1.028 RESID 49 (N): 4.795 -0.576 0.100 -1.100 -3.042 0.063 RESID 50 (T): -0.686 -0.881 -0.569 -0.236 1.254 -0.925 RESID 51 (S): -5.840 0.073 -0.201 -1.038 -0.124 -1.607 RESID 52 (D): -1.485 -0.027 0.640 -0.030 -0.271 0.677 RESID 53 (R): -0.432 0.016 -0.137 -0.999 -2.120 -0.371 RESID 54 (G): 3.199 ----- 5.222 0.512 ----- -0.645 RESID 55 (W): 0.435 0.113 1.518 0.449 0.312 0.017 RESID 56 (T): -2.086 -0.090 0.454 0.458 2.252 0.519 RESID 57 (D): -0.789 -0.006 -0.599 0.982 -0.322 -0.020 RESID 58 (E): 0.643 -0.088 -0.754 -2.314 1.180 0.073 RESID 59 (C): 1.783 0.252 -0.768 1.342 3.888 -0.018 RESID 60 (I): -0.376 0.154 -0.621 0.739 0.835 0.668 RESID 61 (G): -4.385 ----- -1.607 -0.087 ----- 0.006 RESID 62 (E): -5.376 -0.106 0.031 -0.350 0.595 0.159 RESID 63 (P): ----- 0.386 2.053 -1.252 -0.088 ----- RESID 64 (M): -0.399 0.586 1.737 0.010 3.204 0.486 RESID 65 (P): ----- 0.679 -0.480 0.663 0.789 ----- RESID 66 (S): -3.887 -0.129 -1.095 -1.512 -0.021 -0.222 RESID 67 (V): 1.412 -1.063 0.119 1.995 -0.305 -0.246 RESID 68 (K): -1.518 -0.614 -0.207 0.764 0.461 -0.362 RESID 69 (K): -3.086 -0.231 1.440 0.621 0.747 -0.120 RESID 70 (A): -0.267 -0.011 1.841 0.313 1.860 0.253 RESID 71 (K): 2.864 -0.579 -0.703 1.559 0.648 0.860 RESID 72 (D): -0.391 -0.062 -1.287 0.470 -0.555 0.197 RESID 73 (S): -4.006 0.052 0.509 2.108 -2.124 -0.285 RESID 74 (A): -3.253 -0.062 -1.262 0.507 -0.529 -0.357 RESID 75 (A): -3.652 -0.166 0.028 0.364 0.518 -0.035 RESID 76 (V): -2.147 -0.183 0.472 1.782 0.316 0.426 RESID 77 (L): 1.697 -0.220 0.166 0.635 0.229 -0.140 RESID 78 (L): 0.161 0.378 0.052 -0.183 -0.818 -0.455 RESID 79 (L): 2.741 -0.227 0.959 0.943 0.412 0.455 RESID 80 (E): 0.864 -0.125 0.324 1.104 -0.332 0.222 RESID 81 (L): -0.046 0.091 1.285 0.440 -0.296 0.275 RESID 82 (L): 1.891 -0.140 0.461 1.566 1.218 0.290 RESID 83 (N): -0.490 -0.033 -0.589 -0.139 -0.666 0.269 RESID 84 (K): 0.447 -0.216 0.581 1.316 0.176 -0.022 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 62 Average Difference: 0.269 +/- 2.919 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 74 Average Difference: 0.059 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 1.277 ppm Count: 69 Average Difference: 0.048 +/- 1.286 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 69 Average Difference: -0.168 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 64 Average Difference: -0.306 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 62 Average Difference: -0.069 +/- 0.553 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 120.936 -1.555 RESID 16 (D): HA 4.340 4.340 4.442 -0.102 RESID 16 (D): C 178.935 178.935 178.291 0.644 RESID 16 (D): CA 57.708 57.708 57.064 0.644 RESID 16 (D): CB 40.681 40.681 40.262 0.419 RESID 16 (D): H 8.320 8.320 8.795 -0.475 RESID 17 (I): N 121.475 121.475 120.361 1.114 RESID 17 (I): HA 3.546 3.546 3.795 -0.249 RESID 17 (I): C 177.116 177.116 177.938 -0.822 RESID 17 (I): CA 65.233 65.233 64.205 1.028 RESID 17 (I): CB 37.701 37.701 37.593 0.108 RESID 17 (I): H 7.793 7.793 8.412 -0.619 RESID 18 (C): N 117.506 117.506 117.656 -0.150 RESID 18 (C): HA 3.942 3.942 4.312 -0.370 RESID 18 (C): C 176.671 176.671 176.937 -0.266 RESID 18 (C): CA 64.624 64.624 62.994 1.630 RESID 18 (C): CB 25.965 25.965 27.367 -1.402 RESID 18 (C): H 7.823 7.823 7.732 0.091 RESID 19 (L): N 118.832 118.832 122.468 -3.636 RESID 19 (L): HA 4.096 4.096 4.145 -0.049 RESID 19 (L): C 180.698 180.698 179.340 1.358 RESID 19 (L): CA 57.937 57.937 57.952 -0.015 RESID 19 (L): CB 42.066 42.066 41.924 0.142 RESID 19 (L): H 8.101 8.101 8.660 -0.559 RESID 20 (R): N 119.443 119.443 120.150 -0.707 RESID 20 (R): HA 3.934 3.934 3.943 -0.009 RESID 20 (R): C 178.169 178.169 177.829 0.340 RESID 20 (R): CA 58.875 58.875 58.785 0.090 RESID 20 (R): CB 29.980 29.980 30.079 -0.099 RESID 20 (R): H 7.934 7.934 8.051 -0.117 RESID 21 (K): N 116.636 116.636 116.031 0.605 RESID 21 (K): HA 3.773 3.773 3.856 -0.083 RESID 21 (K): C 175.224 175.224 175.504 -0.280 RESID 21 (K): CA 55.078 55.078 55.143 -0.065 RESID 21 (K): CB 30.517 30.517 30.707 -0.190 RESID 21 (K): H 7.553 7.553 7.400 0.153 RESID 22 (N): N 114.898 114.898 114.627 0.271 RESID 22 (N): HA 4.302 4.302 4.421 -0.119 RESID 22 (N): C 174.073 174.073 174.666 -0.593 RESID 22 (N): CA 54.433 54.433 54.296 0.137 RESID 22 (N): CB 37.017 37.017 37.658 -0.641 RESID 22 (N): H 7.640 7.640 7.587 0.053 RESID 23 (W): N 120.563 120.563 119.209 1.354 RESID 23 (W): HA 5.241 5.241 5.103 0.138 RESID 23 (W): C 173.601 173.601 174.899 -1.298 RESID 23 (W): CA 51.820 51.820 54.191 -2.371 RESID 23 (W): CB 29.574 29.574 28.850 0.724 RESID 23 (W): H 8.692 8.692 7.803 0.889 RESID 24 (P): HA 4.459 4.459 4.509 -0.050 RESID 24 (P): C 175.391 175.391 176.479 -1.088 RESID 24 (P): CA 62.098 62.098 62.381 -0.283 RESID 24 (P): CB 31.582 31.582 32.403 -0.821 RESID 25 (M): N 116.562 116.562 118.613 -2.051 RESID 25 (M): HA 4.751 4.751 4.710 0.041 RESID 25 (M): C 175.240 175.240 175.169 0.071 RESID 25 (M): CA 53.800 53.800 52.065 1.736 RESID 25 (M): CB 30.695 30.695 30.432 0.263 RESID 25 (M): H 8.201 8.201 8.422 -0.221 RESID 26 (P): HA 4.324 4.324 4.687 -0.363 RESID 26 (P): C 174.890 174.890 176.318 -1.428 RESID 26 (P): CA 63.481 63.481 62.834 0.647 RESID 26 (P): CB 32.725 32.725 32.594 0.131 RESID 27 (S): N 116.608 116.608 115.608 1.000 RESID 27 (S): HA 4.781 4.781 4.740 0.041 RESID 27 (S): C 173.365 173.365 173.487 -0.122 RESID 27 (S): CA 57.219 57.219 57.927 -0.708 RESID 27 (S): CB 64.227 64.227 64.155 0.072 RESID 27 (S): H 8.555 8.555 8.512 0.043 RESID 28 (Y): N 125.256 125.256 123.653 1.603 RESID 28 (Y): HA 5.621 5.621 5.075 0.546 RESID 28 (Y): C 176.175 176.175 174.705 1.470 RESID 28 (Y): CA 57.563 57.563 57.861 -0.298 RESID 28 (Y): CB 41.861 41.861 40.826 1.035 RESID 28 (Y): H 8.939 8.939 8.615 0.324 RESID 29 (R): N 120.540 120.540 125.784 -5.244 RESID 29 (R): HA 4.542 4.542 4.691 -0.149 RESID 29 (R): C 173.134 173.134 175.129 -1.995 RESID 29 (R): CA 54.820 54.820 55.343 -0.523 RESID 29 (R): CB 34.721 34.721 34.121 0.600 RESID 29 (R): H 9.159 9.159 9.169 -0.010 RESID 30 (C): HA 2.897 2.897 4.580 -1.683 RESID 30 (C): C 174.180 174.180 175.480 -1.300 RESID 30 (C): CA 58.719 58.719 60.352 -1.633 RESID 30 (C): CB 26.106 26.106 28.019 -1.913 RESID 31 (V): N 132.259 132.259 125.761 6.498 RESID 31 (V): HA 3.651 3.651 3.963 -0.312 RESID 31 (V): C 175.711 175.711 175.565 0.146 RESID 31 (V): CA 64.086 64.086 64.457 -0.371 RESID 31 (V): CB 32.512 32.512 32.288 0.224 RESID 31 (V): H 8.659 8.659 8.735 -0.076 RESID 32 (K): N 118.630 118.630 120.054 -1.424 RESID 32 (K): HA 4.360 4.360 4.619 -0.259 RESID 32 (K): C 173.015 173.015 174.441 -1.426 RESID 32 (K): CA 56.402 56.402 54.788 1.614 RESID 32 (K): CB 36.004 36.004 35.103 0.901 RESID 32 (K): H 7.673 7.673 8.132 -0.459 RESID 33 (E): N 125.800 125.800 125.206 0.594 RESID 33 (E): HA 4.853 4.853 4.548 0.305 RESID 33 (E): C 175.060 175.060 175.802 -0.742 RESID 33 (E): CA 54.564 54.564 55.365 -0.801 RESID 33 (E): CB 32.137 32.137 31.805 0.332 RESID 33 (E): H 8.431 8.431 8.654 -0.223 RESID 34 (G): N 111.079 111.079 110.762 0.317 RESID 34 (G): C 172.318 172.318 174.299 -1.981 RESID 34 (G): CA 44.641 44.641 44.807 -0.166 RESID 34 (G): H 8.345 8.345 8.724 -0.379 RESID 35 (G): N 107.395 107.395 111.638 -4.243 RESID 35 (G): C 171.757 171.757 173.305 -1.548 RESID 35 (G): CA 43.737 43.737 44.517 -0.780 RESID 35 (G): H 8.184 8.184 8.418 -0.234 RESID 36 (P): HA 4.476 4.476 4.188 0.288 RESID 36 (P): C 177.171 177.171 176.616 0.555 RESID 36 (P): CA 62.263 62.263 65.623 -3.360 RESID 36 (P): CB 32.261 32.261 31.853 0.408 RESID 37 (A): N 120.595 120.595 114.520 6.075 RESID 37 (A): HA 3.823 3.823 4.289 -0.466 RESID 37 (A): C 178.547 178.547 177.876 0.671 RESID 37 (A): CA 55.493 55.493 52.825 2.668 RESID 37 (A): CB 18.551 18.551 18.597 -0.046 RESID 37 (A): H 8.580 8.580 7.545 1.034 RESID 38 (H): HA 4.615 4.615 4.580 0.035 RESID 38 (H): C 174.890 174.890 174.500 0.390 RESID 38 (H): CA 55.861 55.861 57.133 -1.272 RESID 38 (H): CB 30.360 30.360 29.548 0.812 RESID 39 (A): N 128.271 128.271 121.886 6.385 RESID 39 (A): HA 4.474 4.474 4.454 0.020 RESID 39 (A): C 174.351 174.351 176.866 -2.515 RESID 39 (A): CA 51.316 51.316 51.771 -0.455 RESID 39 (A): CB 18.111 18.111 19.777 -1.666 RESID 39 (A): H 7.697 7.697 7.787 -0.090 RESID 40 (K): N 121.927 121.927 120.299 1.628 RESID 40 (K): HA 4.118 4.118 4.171 -0.053 RESID 40 (K): C 177.551 177.551 174.979 2.572 RESID 40 (K): CA 56.144 56.144 54.608 1.536 RESID 40 (K): CB 33.072 33.072 32.048 1.024 RESID 40 (K): H 7.990 7.990 7.742 0.248 RESID 41 (R): N 119.572 119.572 117.006 2.566 RESID 41 (R): HA 4.638 4.638 4.048 0.590 RESID 41 (R): C 174.770 174.770 175.493 -0.723 RESID 41 (R): CA 53.478 53.478 55.014 -1.536 RESID 41 (R): CB 33.390 33.390 30.406 2.984 RESID 41 (R): H 8.296 8.296 7.357 0.939 RESID 42 (F): N 120.381 120.381 123.365 -2.984 RESID 42 (F): HA 5.047 5.047 5.153 -0.106 RESID 42 (F): C 174.407 174.407 175.690 -1.283 RESID 42 (F): CA 57.026 57.026 55.108 1.918 RESID 42 (F): CB 43.129 43.129 40.535 2.594 RESID 42 (F): H 9.339 9.339 8.902 0.437 RESID 43 (T): N 117.999 117.999 118.862 -0.863 RESID 43 (T): HA 4.704 4.704 4.767 -0.063 RESID 43 (T): C 173.713 173.713 172.864 0.849 RESID 43 (T): CA 62.117 62.117 61.934 0.184 RESID 43 (T): CB 70.104 70.104 70.638 -0.534 RESID 43 (T): H 8.949 8.949 8.584 0.365 RESID 44 (F): N 129.592 129.592 126.775 2.817 RESID 44 (F): HA 5.395 5.395 4.975 0.420 RESID 44 (F): C 173.221 173.221 172.864 0.357 RESID 44 (F): CA 56.423 56.423 55.928 0.495 RESID 44 (F): CB 43.917 43.917 42.740 1.177 RESID 44 (F): H 10.048 10.048 8.796 1.252 RESID 45 (G): N 105.921 105.921 109.882 -3.961 RESID 45 (G): C 172.774 172.774 171.058 1.716 RESID 45 (G): CA 43.538 43.538 43.208 0.330 RESID 45 (G): H 9.290 9.290 8.042 1.248 RESID 46 (V): N 121.311 121.311 123.910 -2.599 RESID 46 (V): HA 5.350 5.350 4.684 0.666 RESID 46 (V): C 171.140 171.140 173.977 -2.837 RESID 46 (V): CA 58.832 58.832 58.853 -0.021 RESID 46 (V): CB 36.387 36.387 35.357 1.030 RESID 46 (V): H 8.906 8.906 7.399 1.507 RESID 47 (R): N 122.102 122.102 126.170 -4.068 RESID 47 (R): HA 4.571 4.571 5.177 -0.606 RESID 47 (R): C 173.683 173.683 174.356 -0.673 RESID 47 (R): CA 54.958 54.958 53.910 1.048 RESID 47 (R): CB 35.716 35.716 33.857 1.859 RESID 47 (R): H 8.008 8.008 7.831 0.177 RESID 48 (V): N 117.391 117.391 120.227 -2.836 RESID 48 (V): HA 4.787 4.787 4.509 0.278 RESID 48 (V): C 172.777 172.777 173.340 -0.563 RESID 48 (V): CA 59.970 59.970 60.180 -0.210 RESID 48 (V): CB 36.312 36.312 36.284 0.028 RESID 48 (V): H 8.103 8.103 9.102 -0.999 RESID 49 (N): N 127.065 127.065 121.952 5.113 RESID 49 (N): HA 3.536 3.536 4.310 -0.774 RESID 49 (N): C 174.221 174.221 174.040 0.181 RESID 49 (N): CA 50.607 50.607 51.063 -0.456 RESID 49 (N): CB 34.742 34.742 37.452 -2.710 RESID 49 (N): H 8.543 8.543 8.554 -0.011 RESID 50 (T): N 114.402 114.402 115.501 -1.099 RESID 50 (T): HA 2.159 2.159 2.868 -0.709 RESID 50 (T): C 175.168 175.168 175.807 -0.639 RESID 50 (T): CA 61.126 61.126 61.108 0.018 RESID 50 (T): CB 69.987 69.987 68.920 1.067 RESID 50 (T): H 6.801 6.801 7.744 -0.943 RESID 51 (S): N 114.587 114.587 122.171 -7.584 RESID 51 (S): HA 4.105 4.105 4.053 0.052 RESID 51 (S): C 174.760 174.760 174.996 -0.236 RESID 51 (S): CA 59.958 59.958 61.353 -1.395 RESID 51 (S): CB 63.115 63.115 62.888 0.227 RESID 51 (S): H 6.797 6.797 8.529 -1.732 RESID 52 (D): N 117.329 117.329 118.460 -1.131 RESID 52 (D): HA 4.589 4.589 4.615 -0.026 RESID 52 (D): C 177.236 177.236 176.701 0.535 RESID 52 (D): CA 54.550 54.550 54.398 0.152 RESID 52 (D): CB 40.606 40.606 41.125 -0.519 RESID 52 (D): H 8.784 8.784 8.131 0.653 RESID 53 (R): N 118.330 118.330 120.578 -2.248 RESID 53 (R): HA 4.496 4.496 4.428 0.068 RESID 53 (R): C 176.062 176.062 176.216 -0.154 RESID 53 (R): CA 55.050 55.050 55.536 -0.486 RESID 53 (R): CB 31.441 31.441 33.060 -1.619 RESID 53 (R): H 7.666 7.666 7.836 -0.170 RESID 54 (G): N 110.510 110.510 107.366 3.144 RESID 54 (G): C 177.680 177.680 172.799 4.881 RESID 54 (G): CA 44.677 44.677 44.167 0.510 RESID 54 (G): H 7.248 7.248 7.837 -0.589 RESID 55 (W): N 123.328 123.328 123.276 0.052 RESID 55 (W): HA 4.919 4.919 4.764 0.155 RESID 55 (W): C 178.873 178.873 177.282 1.591 RESID 55 (W): CA 58.117 58.117 57.337 0.780 RESID 55 (W): CB 29.774 29.774 29.426 0.348 RESID 55 (W): H 8.289 8.289 8.253 0.036 RESID 56 (T): N 114.627 114.627 117.119 -2.492 RESID 56 (T): HA 4.329 4.329 4.326 0.003 RESID 56 (T): C 175.261 175.261 174.646 0.615 RESID 56 (T): CA 61.698 61.698 61.685 0.013 RESID 56 (T): CB 72.359 72.359 69.956 2.403 RESID 56 (T): H 8.972 8.972 8.500 0.472 RESID 57 (D): N 120.151 120.151 121.840 -1.689 RESID 57 (D): HA 4.445 4.445 4.479 -0.034 RESID 57 (D): C 175.710 175.710 176.229 -0.519 RESID 57 (D): CA 55.377 55.377 54.170 1.206 RESID 57 (D): CB 40.872 40.872 40.690 0.182 RESID 57 (D): H 8.379 8.379 8.362 0.017 RESID 58 (E): N 122.449 122.449 121.491 0.958 RESID 58 (E): HA 4.465 4.465 4.466 -0.001 RESID 58 (E): C 176.412 176.412 176.695 -0.283 RESID 58 (E): CA 55.471 55.471 56.599 -1.128 RESID 58 (E): CB 31.058 31.058 30.055 1.004 RESID 58 (E): H 8.581 8.581 8.443 0.138 RESID 59 (C): N 126.725 126.725 123.493 3.232 RESID 59 (C): HA 4.695 4.695 4.572 0.123 RESID 59 (C): C 173.364 173.364 174.457 -1.093 RESID 59 (C): CA 58.920 58.920 57.599 1.321 RESID 59 (C): CB 29.684 29.684 26.488 3.196 RESID 59 (C): H 8.671 8.671 8.530 0.141 RESID 60 (I): N 126.614 126.614 127.269 -0.655 RESID 60 (I): HA 4.693 4.693 4.427 0.266 RESID 60 (I): C 176.175 176.175 176.803 -0.628 RESID 60 (I): CA 60.776 60.776 60.679 0.097 RESID 60 (I): CB 38.346 38.346 36.978 1.368 RESID 60 (I): H 8.735 8.735 8.214 0.521 RESID 61 (G): N 112.366 112.366 116.857 -4.491 RESID 61 (G): C 171.844 171.844 173.741 -1.897 RESID 61 (G): CA 44.283 44.283 44.187 0.096 RESID 61 (G): H 8.610 8.610 8.466 0.144 RESID 62 (E): N 115.030 115.030 120.463 -5.433 RESID 62 (E): HA 4.545 4.545 4.591 -0.046 RESID 62 (E): C 174.927 174.927 174.709 0.218 RESID 62 (E): CA 53.882 53.882 54.443 -0.561 RESID 62 (E): CB 30.349 30.349 29.939 0.410 RESID 62 (E): H 8.214 8.214 8.282 -0.068 RESID 63 (P): HA 4.864 4.864 4.457 0.407 RESID 63 (P): C 178.286 178.286 176.180 2.106 RESID 63 (P): CA 62.260 62.260 63.344 -1.084 RESID 63 (P): CB 31.267 31.267 31.641 -0.374 RESID 64 (M): N 123.505 123.505 124.625 -1.120 RESID 64 (M): HA 5.530 5.530 4.899 0.631 RESID 64 (M): C 176.337 176.337 175.055 1.282 RESID 64 (M): CA 51.674 51.674 51.533 0.141 RESID 64 (M): CB 37.597 37.597 34.198 3.399 RESID 64 (M): H 9.267 9.267 8.855 0.412 RESID 65 (P): HA 5.086 5.086 4.422 0.664 RESID 65 (P): C 174.862 174.862 175.363 -0.501 RESID 65 (P): CA 63.666 63.666 63.107 0.559 RESID 65 (P): CB 32.527 32.527 31.604 0.923 RESID 66 (S): N 109.598 109.598 112.908 -3.310 RESID 66 (S): HA 4.813 4.813 4.966 -0.153 RESID 66 (S): C 173.368 173.368 174.498 -1.130 RESID 66 (S): CA 55.463 55.463 56.913 -1.450 RESID 66 (S): CB 66.775 66.775 66.695 0.080 RESID 66 (S): H 7.165 7.165 7.311 -0.146 RESID 67 (V): N 124.347 124.347 123.713 0.634 RESID 67 (V): HA 2.830 2.830 3.938 -1.108 RESID 67 (V): C 177.116 177.116 177.221 -0.105 RESID 67 (V): CA 66.829 66.829 65.841 0.988 RESID 67 (V): CB 31.324 31.324 31.668 -0.344 RESID 67 (V): H 8.522 8.522 8.808 -0.286 RESID 68 (K): N 118.639 118.639 120.633 -1.994 RESID 68 (K): HA 3.469 3.469 4.054 -0.585 RESID 68 (K): C 178.286 178.286 178.454 -0.168 RESID 68 (K): CA 60.350 60.350 59.738 0.612 RESID 68 (K): CB 32.364 32.364 32.132 0.232 RESID 68 (K): H 8.098 8.098 8.582 -0.484 RESID 69 (K): N 115.388 115.388 117.815 -2.427 RESID 69 (K): HA 4.094 4.094 4.297 -0.203 RESID 69 (K): C 179.694 179.694 178.465 1.229 RESID 69 (K): CA 58.828 58.828 58.381 0.447 RESID 69 (K): CB 32.839 32.839 32.104 0.735 RESID 69 (K): H 7.499 7.499 7.626 -0.127 RESID 70 (A): N 124.226 124.226 124.848 -0.622 RESID 70 (A): HA 4.149 4.149 4.164 -0.015 RESID 70 (A): C 181.217 181.217 179.373 1.844 RESID 70 (A): CA 55.716 55.716 55.348 0.368 RESID 70 (A): CB 20.510 20.510 18.665 1.845 RESID 70 (A): H 8.296 8.296 7.967 0.329 RESID 71 (K): N 120.522 120.522 117.645 2.877 RESID 71 (K): HA 3.643 3.643 4.095 -0.452 RESID 71 (K): C 177.937 177.937 178.498 -0.561 RESID 71 (K): CA 61.087 61.087 59.606 1.481 RESID 71 (K): CB 32.128 32.128 31.715 0.413 RESID 71 (K): H 8.385 8.385 7.551 0.834 RESID 72 (D): N 119.428 119.428 119.950 -0.522 RESID 72 (D): HA 4.306 4.306 4.393 -0.087 RESID 72 (D): C 177.042 177.042 178.649 -1.607 RESID 72 (D): CA 58.140 58.140 57.273 0.867 RESID 72 (D): CB 40.125 40.125 40.667 -0.542 RESID 72 (D): H 8.029 8.029 7.827 0.202 RESID 73 (S): N 111.435 111.435 115.537 -4.102 RESID 73 (S): HA 4.243 4.243 4.177 0.066 RESID 73 (S): C 177.000 177.000 176.464 0.536 RESID 73 (S): CA 63.579 63.579 61.421 2.158 RESID 73 (S): CB 60.947 60.947 63.063 -2.116 RESID 73 (S): H 7.785 7.785 8.024 -0.239 RESID 74 (A): N 120.363 120.363 123.537 -3.174 RESID 74 (A): HA 3.963 3.963 4.010 -0.047 RESID 74 (A): C 178.170 178.170 179.439 -1.269 RESID 74 (A): CA 55.498 55.498 54.978 0.520 RESID 74 (A): CB 17.911 17.911 18.453 -0.542 RESID 74 (A): H 7.472 7.472 7.710 -0.238 RESID 75 (A): N 118.116 118.116 121.598 -3.482 RESID 75 (A): HA 3.948 3.948 4.095 -0.147 RESID 75 (A): C 179.341 179.341 179.500 -0.159 RESID 75 (A): CA 55.660 55.660 55.233 0.427 RESID 75 (A): CB 18.942 18.942 18.441 0.501 RESID 75 (A): H 8.653 8.653 8.428 0.225 RESID 76 (V): N 115.858 115.858 118.017 -2.159 RESID 76 (V): HA 3.656 3.656 3.718 -0.062 RESID 76 (V): C 178.051 178.051 177.886 0.165 RESID 76 (V): CA 66.651 66.651 67.317 -0.665 RESID 76 (V): CB 31.847 31.847 31.671 0.176 RESID 76 (V): H 8.124 8.124 7.542 0.582 RESID 77 (L): N 119.881 119.881 118.397 1.484 RESID 77 (L): HA 4.189 4.189 4.090 0.099 RESID 77 (L): C 179.692 179.692 178.957 0.735 RESID 77 (L): CA 57.584 57.584 57.039 0.545 RESID 77 (L): CB 41.916 41.916 41.691 0.225 RESID 77 (L): H 7.038 7.038 7.323 -0.285 RESID 78 (L): N 122.083 122.083 122.337 -0.254 RESID 78 (L): HA 4.528 4.528 4.150 0.378 RESID 78 (L): C 178.601 178.601 178.683 -0.082 RESID 78 (L): CA 57.458 57.458 57.860 -0.402 RESID 78 (L): CB 41.254 41.254 41.996 -0.742 RESID 78 (L): H 7.694 7.694 8.055 -0.361 RESID 79 (L): N 120.548 120.548 117.712 2.836 RESID 79 (L): HA 3.864 3.864 4.045 -0.181 RESID 79 (L): C 178.861 178.861 179.019 -0.158 RESID 79 (L): CA 58.477 58.477 57.993 0.484 RESID 79 (L): CB 41.618 41.618 41.258 0.360 RESID 79 (L): H 8.671 8.671 8.700 -0.029 RESID 80 (E): N 117.398 117.398 118.647 -1.249 RESID 80 (E): HA 4.059 4.059 4.125 -0.066 RESID 80 (E): C 178.957 178.957 178.218 0.739 RESID 80 (E): CA 59.336 59.336 58.771 0.565 RESID 80 (E): CB 29.381 29.381 29.268 0.113 RESID 80 (E): H 7.613 7.613 7.571 0.042 RESID 81 (L): N 120.633 120.633 120.435 0.198 RESID 81 (L): HA 4.160 4.160 4.166 -0.006 RESID 81 (L): C 180.162 180.162 179.085 1.077 RESID 81 (L): CA 58.113 58.113 57.554 0.559 RESID 81 (L): CB 42.057 42.057 42.249 -0.192 RESID 81 (L): H 7.656 7.656 7.244 0.412 RESID 82 (L): N 118.949 118.949 118.886 0.063 RESID 82 (L): HA 4.163 4.163 4.183 -0.020 RESID 82 (L): C 178.289 178.289 178.895 -0.606 RESID 82 (L): CA 57.855 57.855 57.387 0.468 RESID 82 (L): CB 42.018 42.018 41.157 0.861 RESID 82 (L): H 8.583 8.583 8.555 0.028 RESID 83 (N): N 116.570 116.570 116.769 -0.199 RESID 83 (N): HA 4.729 4.729 4.653 0.076 RESID 83 (N): C 174.784 174.784 175.548 -0.764 RESID 83 (N): CA 53.739 53.739 54.245 -0.506 RESID 83 (N): CB 39.148 39.148 38.793 0.355 RESID 83 (N): H 7.920 7.920 7.721 0.199 RESID 84 (K): N 120.363 120.363 119.243 1.120 RESID 84 (K): HA 4.404 4.404 4.576 -0.172 RESID 84 (K): C 175.910 175.910 174.850 1.060 RESID 84 (K): CA 56.836 56.836 55.839 0.997 RESID 84 (K): CB 32.999 32.999 33.079 -0.080 RESID 84 (K): H 7.593 7.593 7.830 -0.237 N HA C CA CB H RESID 17 (I): 1.114 -0.249 -0.822 1.028 0.108 -0.619 RESID 18 (C): -0.150 -0.370 -0.266 1.630 -1.402 0.091 RESID 19 (L): -3.636 -0.049 1.358 -0.015 0.142 -0.559 RESID 20 (R): -0.707 -0.009 0.340 0.090 -0.099 -0.117 RESID 21 (K): 0.605 -0.083 -0.280 -0.065 -0.190 0.153 RESID 22 (N): 0.271 -0.119 -0.593 0.137 -0.641 0.053 RESID 23 (W): 1.354 0.138 -1.298 -2.371 0.724 0.889 RESID 24 (P): ----- -0.050 -1.088 -0.283 -0.821 ----- RESID 25 (M): -2.051 0.041 0.071 1.736 0.263 -0.221 RESID 26 (P): ----- -0.363 -1.428 0.647 0.131 ----- RESID 27 (S): 1.000 0.041 -0.122 -0.708 0.072 0.043 RESID 28 (Y): 1.603 0.546 1.470 -0.298 1.035 0.324 RESID 29 (R): -5.244 -0.149 -1.995 -0.523 0.600 -0.010 RESID 30 (C): ----- -1.683 -1.300 -1.633 -1.913 ----- RESID 31 (V): 6.498 -0.312 0.146 -0.371 0.224 -0.076 RESID 32 (K): -1.424 -0.259 -1.426 1.614 0.901 -0.459 RESID 33 (E): 0.594 0.305 -0.742 -0.801 0.332 -0.223 RESID 34 (G): 0.317 ----- -1.981 -0.166 ----- -0.379 RESID 35 (G): -4.243 ----- -1.548 -0.780 ----- -0.234 RESID 36 (P): ----- 0.288 0.555 -3.360 0.408 ----- RESID 37 (A): 6.075 -0.466 0.671 2.668 -0.046 1.034 RESID 38 (H): ----- 0.035 0.390 -1.272 0.812 ----- RESID 39 (A): 6.385 0.020 -2.515 -0.455 -1.666 -0.090 RESID 40 (K): 1.628 -0.053 2.572 1.536 1.024 0.248 RESID 41 (R): 2.566 0.590 -0.723 -1.536 2.984 0.939 RESID 42 (F): -2.984 -0.106 -1.283 1.918 2.594 0.437 RESID 43 (T): -0.863 -0.063 0.849 0.184 -0.534 0.365 RESID 44 (F): 2.817 0.420 0.357 0.495 1.177 1.252 RESID 45 (G): -3.961 ----- 1.716 0.330 ----- 1.248 RESID 46 (V): -2.599 0.666 -2.837 -0.021 1.030 1.507 RESID 47 (R): -4.068 -0.606 -0.673 1.048 1.859 0.177 RESID 48 (V): -2.836 0.278 -0.563 -0.210 0.028 -0.999 RESID 49 (N): 5.113 -0.774 0.181 -0.456 -2.710 -0.011 RESID 50 (T): -1.099 -0.709 -0.639 0.018 1.067 -0.943 RESID 51 (S): -7.584 0.052 -0.236 -1.395 0.227 -1.732 RESID 52 (D): -1.131 -0.026 0.535 0.152 -0.519 0.653 RESID 53 (R): -2.248 0.068 -0.154 -0.486 -1.619 -0.170 RESID 54 (G): 3.144 ----- 4.881 0.510 ----- -0.589 RESID 55 (W): 0.052 0.155 1.591 0.780 0.348 0.036 RESID 56 (T): -2.492 0.003 0.615 0.013 2.403 0.472 RESID 57 (D): -1.689 -0.034 -0.519 1.206 0.182 0.017 RESID 58 (E): 0.958 -0.001 -0.283 -1.128 1.004 0.138 RESID 59 (C): 3.232 0.123 -1.093 1.321 3.196 0.141 RESID 60 (I): -0.655 0.266 -0.628 0.097 1.368 0.521 RESID 61 (G): -4.491 ----- -1.897 0.096 ----- 0.144 RESID 62 (E): -5.433 -0.046 0.218 -0.561 0.410 -0.068 RESID 63 (P): ----- 0.407 2.106 -1.084 -0.374 ----- RESID 64 (M): -1.120 0.631 1.282 0.141 3.399 0.412 RESID 65 (P): ----- 0.664 -0.501 0.559 0.923 ----- RESID 66 (S): -3.310 -0.153 -1.130 -1.450 0.080 -0.146 RESID 67 (V): 0.634 -1.108 -0.105 0.988 -0.344 -0.286 RESID 68 (K): -1.994 -0.585 -0.168 0.612 0.232 -0.484 RESID 69 (K): -2.427 -0.203 1.229 0.447 0.735 -0.127 RESID 70 (A): -0.622 -0.015 1.844 0.368 1.845 0.329 RESID 71 (K): 2.877 -0.452 -0.561 1.481 0.413 0.834 RESID 72 (D): -0.522 -0.087 -1.607 0.867 -0.542 0.202 RESID 73 (S): -4.102 0.066 0.536 2.158 -2.116 -0.239 RESID 74 (A): -3.174 -0.047 -1.269 0.520 -0.542 -0.238 RESID 75 (A): -3.482 -0.147 -0.159 0.427 0.501 0.225 RESID 76 (V): -2.159 -0.062 0.165 -0.665 0.176 0.582 RESID 77 (L): 1.484 0.099 0.735 0.545 0.225 -0.285 RESID 78 (L): -0.254 0.378 -0.082 -0.402 -0.742 -0.361 RESID 79 (L): 2.836 -0.181 -0.158 0.484 0.360 -0.029 RESID 80 (E): -1.249 -0.066 0.739 0.565 0.113 0.042 RESID 81 (L): 0.198 -0.006 1.077 0.559 -0.192 0.412 RESID 82 (L): 0.063 -0.020 -0.606 0.468 0.861 0.028 RESID 83 (N): -0.199 0.076 -0.764 -0.506 0.355 0.199 RESID 84 (K): 1.120 -0.172 1.060 0.997 -0.080 -0.237 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 62 Average Difference: 0.536 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 74 Average Difference: 0.047 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 69 Average Difference: 0.089 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 69 Average Difference: -0.132 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 64 Average Difference: -0.316 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 62 Average Difference: -0.060 +/- 0.551 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 122.370 -2.989 RESID 16 (D): HA 4.340 4.340 4.564 -0.224 RESID 16 (D): C 178.935 178.935 178.152 0.783 RESID 16 (D): CA 57.708 57.708 57.043 0.665 RESID 16 (D): CB 40.681 40.681 40.887 -0.206 RESID 16 (D): H 8.320 8.320 8.454 -0.134 RESID 17 (I): N 121.475 121.475 120.713 0.762 RESID 17 (I): HA 3.546 3.546 3.843 -0.297 RESID 17 (I): C 177.116 177.116 177.732 -0.616 RESID 17 (I): CA 65.233 65.233 63.920 1.313 RESID 17 (I): CB 37.701 37.701 37.295 0.406 RESID 17 (I): H 7.793 7.793 8.064 -0.271 RESID 18 (C): N 117.506 117.506 118.230 -0.724 RESID 18 (C): HA 3.942 3.942 4.409 -0.467 RESID 18 (C): C 176.671 176.671 177.203 -0.532 RESID 18 (C): CA 64.624 64.624 63.246 1.378 RESID 18 (C): CB 25.965 25.965 26.772 -0.807 RESID 18 (C): H 7.823 7.823 8.049 -0.226 RESID 19 (L): N 118.832 118.832 122.366 -3.534 RESID 19 (L): HA 4.096 4.096 4.205 -0.109 RESID 19 (L): C 180.698 180.698 179.431 1.267 RESID 19 (L): CA 57.937 57.937 57.972 -0.035 RESID 19 (L): CB 42.066 42.066 41.860 0.206 RESID 19 (L): H 8.101 8.101 8.590 -0.489 RESID 20 (R): N 119.443 119.443 120.249 -0.806 RESID 20 (R): HA 3.934 3.934 4.012 -0.078 RESID 20 (R): C 178.169 178.169 177.749 0.420 RESID 20 (R): CA 58.875 58.875 58.150 0.725 RESID 20 (R): CB 29.980 29.980 29.932 0.048 RESID 20 (R): H 7.934 7.934 8.258 -0.324 RESID 21 (K): N 116.636 116.636 116.576 0.060 RESID 21 (K): HA 3.773 3.773 3.891 -0.118 RESID 21 (K): C 175.224 175.224 175.784 -0.560 RESID 21 (K): CA 55.078 55.078 54.985 0.093 RESID 21 (K): CB 30.517 30.517 30.564 -0.048 RESID 21 (K): H 7.553 7.553 7.378 0.175 RESID 22 (N): N 114.898 114.898 114.548 0.350 RESID 22 (N): HA 4.302 4.302 4.426 -0.124 RESID 22 (N): C 174.073 174.073 174.556 -0.483 RESID 22 (N): CA 54.433 54.433 54.222 0.211 RESID 22 (N): CB 37.017 37.017 37.484 -0.467 RESID 22 (N): H 7.640 7.640 7.546 0.094 RESID 23 (W): N 120.563 120.563 119.402 1.161 RESID 23 (W): HA 5.241 5.241 5.097 0.144 RESID 23 (W): C 173.601 173.601 175.120 -1.519 RESID 23 (W): CA 51.820 51.820 54.345 -2.525 RESID 23 (W): CB 29.574 29.574 28.684 0.890 RESID 23 (W): H 8.692 8.692 7.787 0.905 RESID 24 (P): HA 4.459 4.459 4.433 0.026 RESID 24 (P): C 175.391 175.391 176.406 -1.015 RESID 24 (P): CA 62.098 62.098 62.410 -0.312 RESID 24 (P): CB 31.582 31.582 32.553 -0.971 RESID 25 (M): N 116.562 116.562 117.581 -1.019 RESID 25 (M): HA 4.751 4.751 4.730 0.021 RESID 25 (M): C 175.240 175.240 174.966 0.274 RESID 25 (M): CA 53.800 53.800 52.993 0.807 RESID 25 (M): CB 30.695 30.695 30.825 -0.130 RESID 25 (M): H 8.201 8.201 8.483 -0.282 RESID 26 (P): HA 4.324 4.324 4.789 -0.465 RESID 26 (P): C 174.890 174.890 175.934 -1.044 RESID 26 (P): CA 63.481 63.481 62.476 1.005 RESID 26 (P): CB 32.725 32.725 32.876 -0.151 RESID 27 (S): N 116.608 116.608 115.552 1.056 RESID 27 (S): HA 4.781 4.781 4.813 -0.032 RESID 27 (S): C 173.365 173.365 173.557 -0.192 RESID 27 (S): CA 57.219 57.219 58.104 -0.885 RESID 27 (S): CB 64.227 64.227 64.230 -0.003 RESID 27 (S): H 8.555 8.555 8.613 -0.058 RESID 28 (Y): N 125.256 125.256 122.940 2.316 RESID 28 (Y): HA 5.621 5.621 5.082 0.539 RESID 28 (Y): C 176.175 176.175 174.684 1.491 RESID 28 (Y): CA 57.563 57.563 57.870 -0.307 RESID 28 (Y): CB 41.861 41.861 40.849 1.012 RESID 28 (Y): H 8.939 8.939 8.652 0.287 RESID 29 (R): N 120.540 120.540 126.490 -5.950 RESID 29 (R): HA 4.542 4.542 4.836 -0.294 RESID 29 (R): C 173.134 173.134 174.812 -1.678 RESID 29 (R): CA 54.820 54.820 54.947 -0.126 RESID 29 (R): CB 34.721 34.721 34.048 0.673 RESID 29 (R): H 9.159 9.159 9.072 0.087 RESID 30 (C): HA 2.897 2.897 4.683 -1.786 RESID 30 (C): C 174.180 174.180 175.715 -1.535 RESID 30 (C): CA 58.719 58.719 58.856 -0.137 RESID 30 (C): CB 26.106 26.106 28.290 -2.184 RESID 31 (V): N 132.259 132.259 120.825 11.434 RESID 31 (V): HA 3.651 3.651 4.160 -0.509 RESID 31 (V): C 175.711 175.711 175.658 0.053 RESID 31 (V): CA 64.086 64.086 63.074 1.012 RESID 31 (V): CB 32.512 32.512 32.394 0.118 RESID 31 (V): H 8.659 8.659 8.558 0.101 RESID 32 (K): N 118.630 118.630 121.404 -2.774 RESID 32 (K): HA 4.360 4.360 4.617 -0.257 RESID 32 (K): C 173.015 173.015 174.451 -1.436 RESID 32 (K): CA 56.402 56.402 55.955 0.448 RESID 32 (K): CB 36.004 36.004 35.188 0.816 RESID 32 (K): H 7.673 7.673 8.231 -0.558 RESID 33 (E): N 125.800 125.800 124.581 1.219 RESID 33 (E): HA 4.853 4.853 4.955 -0.102 RESID 33 (E): C 175.060 175.060 176.918 -1.858 RESID 33 (E): CA 54.564 54.564 55.928 -1.364 RESID 33 (E): CB 32.137 32.137 34.179 -2.042 RESID 33 (E): H 8.431 8.431 8.795 -0.364 RESID 34 (G): N 111.079 111.079 113.357 -2.278 RESID 34 (G): C 172.318 172.318 174.456 -2.138 RESID 34 (G): CA 44.641 44.641 45.554 -0.913 RESID 34 (G): H 8.345 8.345 8.810 -0.465 RESID 35 (G): N 107.395 107.395 110.454 -3.059 RESID 35 (G): C 171.757 171.757 173.171 -1.414 RESID 35 (G): CA 43.737 43.737 45.266 -1.529 RESID 35 (G): H 8.184 8.184 7.866 0.318 RESID 36 (P): HA 4.476 4.476 4.189 0.287 RESID 36 (P): C 177.171 177.171 176.210 0.961 RESID 36 (P): CA 62.263 62.263 64.610 -2.347 RESID 36 (P): CB 32.261 32.261 31.838 0.423 RESID 37 (A): N 120.595 120.595 115.721 4.874 RESID 37 (A): HA 3.823 3.823 4.199 -0.376 RESID 37 (A): C 178.547 178.547 176.580 1.967 RESID 37 (A): CA 55.493 55.493 52.520 2.973 RESID 37 (A): CB 18.551 18.551 18.487 0.064 RESID 37 (A): H 8.580 8.580 7.726 0.854 RESID 38 (H): HA 4.615 4.615 4.542 0.073 RESID 38 (H): C 174.890 174.890 174.678 0.212 RESID 38 (H): CA 55.861 55.861 56.102 -0.241 RESID 38 (H): CB 30.360 30.360 29.149 1.211 RESID 39 (A): N 128.271 128.271 123.298 4.973 RESID 39 (A): HA 4.474 4.474 4.541 -0.067 RESID 39 (A): C 174.351 174.351 176.401 -2.050 RESID 39 (A): CA 51.316 51.316 51.208 0.108 RESID 39 (A): CB 18.111 18.111 19.528 -1.417 RESID 39 (A): H 7.697 7.697 7.375 0.322 RESID 40 (K): N 121.927 121.927 119.769 2.158 RESID 40 (K): HA 4.118 4.118 4.162 -0.044 RESID 40 (K): C 177.551 177.551 175.412 2.139 RESID 40 (K): CA 56.144 56.144 55.297 0.848 RESID 40 (K): CB 33.072 33.072 32.050 1.022 RESID 40 (K): H 7.990 7.990 8.258 -0.268 RESID 41 (R): N 119.572 119.572 118.857 0.715 RESID 41 (R): HA 4.638 4.638 4.115 0.523 RESID 41 (R): C 174.770 174.770 175.539 -0.769 RESID 41 (R): CA 53.478 53.478 55.795 -2.317 RESID 41 (R): CB 33.390 33.390 30.952 2.438 RESID 41 (R): H 8.296 8.296 7.511 0.785 RESID 42 (F): N 120.381 120.381 123.876 -3.495 RESID 42 (F): HA 5.047 5.047 5.328 -0.281 RESID 42 (F): C 174.407 174.407 175.831 -1.424 RESID 42 (F): CA 57.026 57.026 55.297 1.728 RESID 42 (F): CB 43.129 43.129 40.483 2.646 RESID 42 (F): H 9.339 9.339 9.047 0.292 RESID 43 (T): N 117.999 117.999 118.719 -0.720 RESID 43 (T): HA 4.704 4.704 4.841 -0.137 RESID 43 (T): C 173.713 173.713 173.257 0.456 RESID 43 (T): CA 62.117 62.117 61.801 0.316 RESID 43 (T): CB 70.104 70.104 71.023 -0.919 RESID 43 (T): H 8.949 8.949 9.245 -0.296 RESID 44 (F): N 129.592 129.592 126.153 3.439 RESID 44 (F): HA 5.395 5.395 5.009 0.386 RESID 44 (F): C 173.221 173.221 172.794 0.427 RESID 44 (F): CA 56.423 56.423 56.265 0.158 RESID 44 (F): CB 43.917 43.917 42.808 1.109 RESID 44 (F): H 10.048 10.048 8.792 1.256 RESID 45 (G): N 105.921 105.921 108.743 -2.822 RESID 45 (G): C 172.774 172.774 171.461 1.313 RESID 45 (G): CA 43.538 43.538 43.375 0.163 RESID 45 (G): H 9.290 9.290 7.790 1.500 RESID 46 (V): N 121.311 121.311 121.392 -0.081 RESID 46 (V): HA 5.350 5.350 4.757 0.593 RESID 46 (V): C 171.140 171.140 174.883 -3.743 RESID 46 (V): CA 58.832 58.832 59.683 -0.851 RESID 46 (V): CB 36.387 36.387 34.371 2.016 RESID 46 (V): H 8.906 8.906 7.789 1.117 RESID 47 (R): N 122.102 122.102 119.980 2.122 RESID 47 (R): HA 4.571 4.571 5.155 -0.584 RESID 47 (R): C 173.683 173.683 174.450 -0.767 RESID 47 (R): CA 54.958 54.958 54.619 0.339 RESID 47 (R): CB 35.716 35.716 33.920 1.796 RESID 47 (R): H 8.008 8.008 7.863 0.145 RESID 48 (V): N 117.391 117.391 121.266 -3.875 RESID 48 (V): HA 4.787 4.787 4.509 0.278 RESID 48 (V): C 172.777 172.777 174.247 -1.470 RESID 48 (V): CA 59.970 59.970 60.079 -0.109 RESID 48 (V): CB 36.312 36.312 35.683 0.629 RESID 48 (V): H 8.103 8.103 9.282 -1.179 RESID 49 (N): N 127.065 127.065 122.895 4.170 RESID 49 (N): HA 3.536 3.536 4.577 -1.041 RESID 49 (N): C 174.221 174.221 174.131 0.090 RESID 49 (N): CA 50.607 50.607 52.557 -1.950 RESID 49 (N): CB 34.742 34.742 37.750 -3.008 RESID 49 (N): H 8.543 8.543 8.521 0.022 RESID 50 (T): N 114.402 114.402 114.776 -0.374 RESID 50 (T): HA 2.159 2.159 3.024 -0.865 RESID 50 (T): C 175.168 175.168 175.749 -0.581 RESID 50 (T): CA 61.126 61.126 61.562 -0.436 RESID 50 (T): CB 69.987 69.987 68.988 0.999 RESID 50 (T): H 6.801 6.801 7.743 -0.942 RESID 51 (S): N 114.587 114.587 120.958 -6.371 RESID 51 (S): HA 4.105 4.105 4.088 0.017 RESID 51 (S): C 174.760 174.760 174.811 -0.051 RESID 51 (S): CA 59.958 59.958 61.413 -1.454 RESID 51 (S): CB 63.115 63.115 63.063 0.052 RESID 51 (S): H 6.797 6.797 8.634 -1.837 RESID 52 (D): N 117.329 117.329 118.464 -1.135 RESID 52 (D): HA 4.589 4.589 4.651 -0.062 RESID 52 (D): C 177.236 177.236 176.373 0.863 RESID 52 (D): CA 54.550 54.550 54.395 0.155 RESID 52 (D): CB 40.606 40.606 40.945 -0.339 RESID 52 (D): H 8.784 8.784 8.230 0.554 RESID 53 (R): N 118.330 118.330 118.688 -0.358 RESID 53 (R): HA 4.496 4.496 4.560 -0.064 RESID 53 (R): C 176.062 176.062 176.458 -0.396 RESID 53 (R): CA 55.050 55.050 56.506 -1.456 RESID 53 (R): CB 31.441 31.441 33.725 -2.284 RESID 53 (R): H 7.666 7.666 7.966 -0.300 RESID 54 (G): N 110.510 110.510 106.999 3.511 RESID 54 (G): C 177.680 177.680 172.331 5.349 RESID 54 (G): CA 44.677 44.677 44.296 0.381 RESID 54 (G): H 7.248 7.248 7.860 -0.612 RESID 55 (W): N 123.328 123.328 123.592 -0.264 RESID 55 (W): HA 4.919 4.919 4.650 0.269 RESID 55 (W): C 178.873 178.873 177.251 1.622 RESID 55 (W): CA 58.117 58.117 57.744 0.373 RESID 55 (W): CB 29.774 29.774 29.579 0.195 RESID 55 (W): H 8.289 8.289 8.320 -0.031 RESID 56 (T): N 114.627 114.627 117.861 -3.234 RESID 56 (T): HA 4.329 4.329 4.346 -0.017 RESID 56 (T): C 175.261 175.261 174.843 0.418 RESID 56 (T): CA 61.698 61.698 61.321 0.377 RESID 56 (T): CB 72.359 72.359 70.047 2.312 RESID 56 (T): H 8.972 8.972 8.568 0.404 RESID 57 (D): N 120.151 120.151 122.163 -2.012 RESID 57 (D): HA 4.445 4.445 4.475 -0.030 RESID 57 (D): C 175.710 175.710 176.574 -0.864 RESID 57 (D): CA 55.377 55.377 55.255 0.122 RESID 57 (D): CB 40.872 40.872 41.237 -0.365 RESID 57 (D): H 8.379 8.379 8.418 -0.039 RESID 58 (E): N 122.449 122.449 123.988 -1.539 RESID 58 (E): HA 4.465 4.465 4.410 0.055 RESID 58 (E): C 176.412 176.412 176.804 -0.392 RESID 58 (E): CA 55.471 55.471 57.007 -1.536 RESID 58 (E): CB 31.058 31.058 29.873 1.185 RESID 58 (E): H 8.581 8.581 8.571 0.010 RESID 59 (C): N 126.725 126.725 127.902 -1.177 RESID 59 (C): HA 4.695 4.695 4.468 0.227 RESID 59 (C): C 173.364 173.364 174.167 -0.803 RESID 59 (C): CA 58.920 58.920 57.597 1.323 RESID 59 (C): CB 29.684 29.684 25.928 3.756 RESID 59 (C): H 8.671 8.671 8.863 -0.192 RESID 60 (I): N 126.614 126.614 126.641 -0.027 RESID 60 (I): HA 4.693 4.693 4.156 0.537 RESID 60 (I): C 176.175 176.175 176.755 -0.580 RESID 60 (I): CA 60.776 60.776 60.396 0.380 RESID 60 (I): CB 38.346 38.346 37.019 1.327 RESID 60 (I): H 8.735 8.735 7.884 0.851 RESID 61 (G): N 112.366 112.366 116.942 -4.576 RESID 61 (G): C 171.844 171.844 173.587 -1.743 RESID 61 (G): CA 44.283 44.283 44.233 0.050 RESID 61 (G): H 8.610 8.610 8.724 -0.114 RESID 62 (E): N 115.030 115.030 120.094 -5.064 RESID 62 (E): HA 4.545 4.545 4.696 -0.151 RESID 62 (E): C 174.927 174.927 174.947 -0.020 RESID 62 (E): CA 53.882 53.882 53.739 0.143 RESID 62 (E): CB 30.349 30.349 30.209 0.141 RESID 62 (E): H 8.214 8.214 8.315 -0.101 RESID 63 (P): HA 4.864 4.864 4.569 0.295 RESID 63 (P): C 178.286 178.286 175.931 2.355 RESID 63 (P): CA 62.260 62.260 63.168 -0.908 RESID 63 (P): CB 31.267 31.267 31.627 -0.360 RESID 64 (M): N 123.505 123.505 123.949 -0.444 RESID 64 (M): HA 5.530 5.530 4.949 0.581 RESID 64 (M): C 176.337 176.337 174.816 1.521 RESID 64 (M): CA 51.674 51.674 51.619 0.055 RESID 64 (M): CB 37.597 37.597 33.431 4.166 RESID 64 (M): H 9.267 9.267 8.931 0.336 RESID 65 (P): HA 5.086 5.086 4.376 0.710 RESID 65 (P): C 174.862 174.862 175.454 -0.592 RESID 65 (P): CA 63.666 63.666 63.070 0.596 RESID 65 (P): CB 32.527 32.527 31.601 0.926 RESID 66 (S): N 109.598 109.598 113.235 -3.637 RESID 66 (S): HA 4.813 4.813 4.979 -0.166 RESID 66 (S): C 173.368 173.368 174.503 -1.135 RESID 66 (S): CA 55.463 55.463 57.036 -1.573 RESID 66 (S): CB 66.775 66.775 66.837 -0.062 RESID 66 (S): H 7.165 7.165 7.385 -0.220 RESID 67 (V): N 124.347 124.347 123.250 1.097 RESID 67 (V): HA 2.830 2.830 3.893 -1.063 RESID 67 (V): C 177.116 177.116 176.943 0.173 RESID 67 (V): CA 66.829 66.829 65.094 1.735 RESID 67 (V): CB 31.324 31.324 31.633 -0.309 RESID 67 (V): H 8.522 8.522 8.775 -0.253 RESID 68 (K): N 118.639 118.639 120.067 -1.428 RESID 68 (K): HA 3.469 3.469 4.054 -0.585 RESID 68 (K): C 178.286 178.286 178.515 -0.229 RESID 68 (K): CA 60.350 60.350 59.848 0.502 RESID 68 (K): CB 32.364 32.364 31.936 0.428 RESID 68 (K): H 8.098 8.098 8.576 -0.478 RESID 69 (K): N 115.388 115.388 118.531 -3.143 RESID 69 (K): HA 4.094 4.094 4.325 -0.231 RESID 69 (K): C 179.694 179.694 178.542 1.152 RESID 69 (K): CA 58.828 58.828 58.301 0.527 RESID 69 (K): CB 32.839 32.839 32.061 0.778 RESID 69 (K): H 7.499 7.499 7.585 -0.086 RESID 70 (A): N 124.226 124.226 124.907 -0.681 RESID 70 (A): HA 4.149 4.149 4.192 -0.043 RESID 70 (A): C 181.217 181.217 179.427 1.790 RESID 70 (A): CA 55.716 55.716 55.283 0.433 RESID 70 (A): CB 20.510 20.510 18.552 1.958 RESID 70 (A): H 8.296 8.296 8.098 0.198 RESID 71 (K): N 120.522 120.522 118.040 2.482 RESID 71 (K): HA 3.643 3.643 4.174 -0.531 RESID 71 (K): C 177.937 177.937 178.855 -0.918 RESID 71 (K): CA 61.087 61.087 60.192 0.895 RESID 71 (K): CB 32.128 32.128 32.007 0.121 RESID 71 (K): H 8.385 8.385 7.591 0.794 RESID 72 (D): N 119.428 119.428 118.794 0.634 RESID 72 (D): HA 4.306 4.306 4.367 -0.061 RESID 72 (D): C 177.042 177.042 178.375 -1.333 RESID 72 (D): CA 58.140 58.140 57.685 0.455 RESID 72 (D): CB 40.125 40.125 40.778 -0.653 RESID 72 (D): H 8.029 8.029 7.899 0.130 RESID 73 (S): N 111.435 111.435 115.388 -3.953 RESID 73 (S): HA 4.243 4.243 4.180 0.063 RESID 73 (S): C 177.000 177.000 176.485 0.515 RESID 73 (S): CA 63.579 63.579 61.390 2.189 RESID 73 (S): CB 60.947 60.947 63.027 -2.080 RESID 73 (S): H 7.785 7.785 8.138 -0.353 RESID 74 (A): N 120.363 120.363 123.816 -3.453 RESID 74 (A): HA 3.963 3.963 3.987 -0.024 RESID 74 (A): C 178.170 178.170 179.433 -1.263 RESID 74 (A): CA 55.498 55.498 55.069 0.429 RESID 74 (A): CB 17.911 17.911 18.348 -0.437 RESID 74 (A): H 7.472 7.472 7.820 -0.348 RESID 75 (A): N 118.116 118.116 121.395 -3.279 RESID 75 (A): HA 3.948 3.948 4.026 -0.078 RESID 75 (A): C 179.341 179.341 179.246 0.095 RESID 75 (A): CA 55.660 55.660 55.377 0.283 RESID 75 (A): CB 18.942 18.942 18.515 0.427 RESID 75 (A): H 8.653 8.653 8.767 -0.114 RESID 76 (V): N 115.858 115.858 117.410 -1.552 RESID 76 (V): HA 3.656 3.656 3.875 -0.219 RESID 76 (V): C 178.051 178.051 177.358 0.693 RESID 76 (V): CA 66.651 66.651 64.616 2.035 RESID 76 (V): CB 31.847 31.847 31.475 0.372 RESID 76 (V): H 8.124 8.124 7.820 0.304 RESID 77 (L): N 119.881 119.881 118.857 1.024 RESID 77 (L): HA 4.189 4.189 4.138 0.051 RESID 77 (L): C 179.692 179.692 179.127 0.565 RESID 77 (L): CA 57.584 57.584 57.045 0.539 RESID 77 (L): CB 41.916 41.916 41.839 0.077 RESID 77 (L): H 7.038 7.038 7.317 -0.279 RESID 78 (L): N 122.083 122.083 121.763 0.320 RESID 78 (L): HA 4.528 4.528 4.122 0.406 RESID 78 (L): C 178.601 178.601 178.583 0.018 RESID 78 (L): CA 57.458 57.458 57.599 -0.141 RESID 78 (L): CB 41.254 41.254 42.031 -0.776 RESID 78 (L): H 7.694 7.694 8.148 -0.454 RESID 79 (L): N 120.548 120.548 116.989 3.559 RESID 79 (L): HA 3.864 3.864 4.106 -0.242 RESID 79 (L): C 178.861 178.861 178.152 0.709 RESID 79 (L): CA 58.477 58.477 57.319 1.158 RESID 79 (L): CB 41.618 41.618 40.853 0.765 RESID 79 (L): H 8.671 8.671 8.216 0.455 RESID 80 (E): N 117.398 117.398 117.878 -0.480 RESID 80 (E): HA 4.059 4.059 4.117 -0.058 RESID 80 (E): C 178.957 178.957 178.795 0.162 RESID 80 (E): CA 59.336 59.336 58.815 0.521 RESID 80 (E): CB 29.381 29.381 29.604 -0.223 RESID 80 (E): H 7.613 7.613 7.506 0.107 RESID 81 (L): N 120.633 120.633 120.485 0.148 RESID 81 (L): HA 4.160 4.160 4.257 -0.097 RESID 81 (L): C 180.162 180.162 178.387 1.775 RESID 81 (L): CA 58.113 58.113 57.149 0.964 RESID 81 (L): CB 42.057 42.057 42.224 -0.167 RESID 81 (L): H 7.656 7.656 7.381 0.275 RESID 82 (L): N 118.949 118.949 115.836 3.113 RESID 82 (L): HA 4.163 4.163 4.361 -0.198 RESID 82 (L): C 178.289 178.289 177.019 1.270 RESID 82 (L): CA 57.855 57.855 55.855 2.000 RESID 82 (L): CB 42.018 42.018 41.234 0.784 RESID 82 (L): H 8.583 8.583 7.843 0.740 RESID 83 (N): N 116.570 116.570 115.880 0.690 RESID 83 (N): HA 4.729 4.729 4.773 -0.044 RESID 83 (N): C 174.784 174.784 175.123 -0.339 RESID 83 (N): CA 53.739 53.739 53.584 0.154 RESID 83 (N): CB 39.148 39.148 40.704 -1.556 RESID 83 (N): H 7.920 7.920 7.727 0.193 RESID 84 (K): N 120.363 120.363 118.896 1.467 RESID 84 (K): HA 4.404 4.404 4.696 -0.292 RESID 84 (K): C 175.910 175.910 174.282 1.628 RESID 84 (K): CA 56.836 56.836 55.841 0.995 RESID 84 (K): CB 32.999 32.999 36.901 -3.902 RESID 84 (K): H 7.593 7.593 8.041 -0.448 N HA C CA CB H RESID 17 (I): 0.762 -0.297 -0.616 1.313 0.406 -0.271 RESID 18 (C): -0.724 -0.467 -0.532 1.378 -0.807 -0.226 RESID 19 (L): -3.534 -0.109 1.267 -0.035 0.206 -0.489 RESID 20 (R): -0.806 -0.078 0.420 0.725 0.048 -0.324 RESID 21 (K): 0.060 -0.118 -0.560 0.093 -0.048 0.175 RESID 22 (N): 0.350 -0.124 -0.483 0.211 -0.467 0.094 RESID 23 (W): 1.161 0.144 -1.519 -2.525 0.890 0.905 RESID 24 (P): ----- 0.026 -1.015 -0.312 -0.971 ----- RESID 25 (M): -1.019 0.021 0.274 0.807 -0.130 -0.282 RESID 26 (P): ----- -0.465 -1.044 1.005 -0.151 ----- RESID 27 (S): 1.056 -0.032 -0.192 -0.885 -0.003 -0.058 RESID 28 (Y): 2.316 0.539 1.491 -0.307 1.012 0.287 RESID 29 (R): -5.950 -0.294 -1.678 -0.126 0.673 0.087 RESID 30 (C): ----- -1.786 -1.535 -0.137 -2.184 ----- RESID 31 (V): 11.434 -0.509 0.053 1.012 0.118 0.101 RESID 32 (K): -2.774 -0.257 -1.436 0.448 0.816 -0.558 RESID 33 (E): 1.219 -0.102 -1.858 -1.364 -2.042 -0.364 RESID 34 (G): -2.278 ----- -2.138 -0.913 ----- -0.465 RESID 35 (G): -3.059 ----- -1.414 -1.529 ----- 0.318 RESID 36 (P): ----- 0.287 0.961 -2.347 0.423 ----- RESID 37 (A): 4.874 -0.376 1.967 2.973 0.064 0.854 RESID 38 (H): ----- 0.073 0.212 -0.241 1.211 ----- RESID 39 (A): 4.973 -0.067 -2.050 0.108 -1.417 0.322 RESID 40 (K): 2.158 -0.044 2.139 0.848 1.022 -0.268 RESID 41 (R): 0.715 0.523 -0.769 -2.317 2.438 0.785 RESID 42 (F): -3.495 -0.281 -1.424 1.728 2.646 0.292 RESID 43 (T): -0.720 -0.137 0.456 0.316 -0.919 -0.296 RESID 44 (F): 3.439 0.386 0.427 0.158 1.109 1.256 RESID 45 (G): -2.822 ----- 1.313 0.163 ----- 1.500 RESID 46 (V): -0.081 0.593 -3.743 -0.851 2.016 1.117 RESID 47 (R): 2.122 -0.584 -0.767 0.339 1.796 0.145 RESID 48 (V): -3.875 0.278 -1.470 -0.109 0.629 -1.179 RESID 49 (N): 4.170 -1.041 0.090 -1.950 -3.008 0.022 RESID 50 (T): -0.374 -0.865 -0.581 -0.436 0.999 -0.942 RESID 51 (S): -6.371 0.017 -0.051 -1.454 0.052 -1.837 RESID 52 (D): -1.135 -0.062 0.863 0.155 -0.339 0.554 RESID 53 (R): -0.358 -0.064 -0.396 -1.456 -2.284 -0.300 RESID 54 (G): 3.511 ----- 5.349 0.381 ----- -0.612 RESID 55 (W): -0.264 0.269 1.622 0.373 0.195 -0.031 RESID 56 (T): -3.234 -0.017 0.418 0.377 2.312 0.404 RESID 57 (D): -2.012 -0.030 -0.864 0.122 -0.365 -0.039 RESID 58 (E): -1.539 0.055 -0.392 -1.536 1.185 0.010 RESID 59 (C): -1.177 0.227 -0.803 1.323 3.756 -0.192 RESID 60 (I): -0.027 0.537 -0.580 0.380 1.327 0.851 RESID 61 (G): -4.576 ----- -1.743 0.050 ----- -0.114 RESID 62 (E): -5.064 -0.151 -0.020 0.143 0.141 -0.101 RESID 63 (P): ----- 0.295 2.355 -0.908 -0.360 ----- RESID 64 (M): -0.444 0.581 1.521 0.055 4.166 0.336 RESID 65 (P): ----- 0.710 -0.592 0.596 0.926 ----- RESID 66 (S): -3.637 -0.166 -1.135 -1.573 -0.062 -0.220 RESID 67 (V): 1.097 -1.063 0.173 1.735 -0.309 -0.253 RESID 68 (K): -1.428 -0.585 -0.229 0.502 0.428 -0.478 RESID 69 (K): -3.143 -0.231 1.152 0.527 0.778 -0.086 RESID 70 (A): -0.681 -0.043 1.790 0.433 1.958 0.198 RESID 71 (K): 2.482 -0.531 -0.918 0.895 0.121 0.794 RESID 72 (D): 0.634 -0.061 -1.333 0.455 -0.653 0.130 RESID 73 (S): -3.953 0.063 0.515 2.189 -2.080 -0.353 RESID 74 (A): -3.453 -0.024 -1.263 0.429 -0.437 -0.348 RESID 75 (A): -3.279 -0.078 0.095 0.283 0.427 -0.114 RESID 76 (V): -1.552 -0.219 0.693 2.035 0.372 0.304 RESID 77 (L): 1.024 0.051 0.565 0.539 0.077 -0.279 RESID 78 (L): 0.320 0.406 0.018 -0.141 -0.776 -0.454 RESID 79 (L): 3.559 -0.242 0.709 1.158 0.765 0.455 RESID 80 (E): -0.480 -0.058 0.162 0.521 -0.223 0.107 RESID 81 (L): 0.148 -0.097 1.775 0.964 -0.167 0.275 RESID 82 (L): 3.113 -0.198 1.270 2.000 0.784 0.740 RESID 83 (N): 0.690 -0.044 -0.339 0.154 -1.556 0.193 RESID 84 (K): 1.467 -0.292 1.628 0.995 -3.902 -0.448 DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 62 Average Difference: 0.378 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 74 Average Difference: 0.051 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 1.361 ppm Count: 69 Average Difference: 0.043 +/- 1.370 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 69 Average Difference: -0.154 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 64 Average Difference: -0.194 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 62 Average Difference: -0.024 +/- 0.562 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 121.894 -2.513 RESID 16 (D): HA 4.340 4.340 4.609 -0.269 RESID 16 (D): C 178.935 178.935 178.275 0.660 RESID 16 (D): CA 57.708 57.708 56.211 1.497 RESID 16 (D): CB 40.681 40.681 40.123 0.558 RESID 16 (D): H 8.320 8.320 8.732 -0.412 RESID 17 (I): N 121.475 121.475 120.561 0.914 RESID 17 (I): HA 3.546 3.546 3.809 -0.263 RESID 17 (I): C 177.116 177.116 177.939 -0.823 RESID 17 (I): CA 65.233 65.233 64.020 1.213 RESID 17 (I): CB 37.701 37.701 37.623 0.078 RESID 17 (I): H 7.793 7.793 8.260 -0.467 RESID 18 (C): N 117.506 117.506 117.832 -0.326 RESID 18 (C): HA 3.942 3.942 4.303 -0.361 RESID 18 (C): C 176.671 176.671 176.961 -0.290 RESID 18 (C): CA 64.624 64.624 63.616 1.008 RESID 18 (C): CB 25.965 25.965 27.132 -1.167 RESID 18 (C): H 7.823 7.823 8.005 -0.182 RESID 19 (L): N 118.832 118.832 122.421 -3.589 RESID 19 (L): HA 4.096 4.096 4.200 -0.104 RESID 19 (L): C 180.698 180.698 179.507 1.191 RESID 19 (L): CA 57.937 57.937 57.814 0.123 RESID 19 (L): CB 42.066 42.066 41.929 0.137 RESID 19 (L): H 8.101 8.101 8.414 -0.313 RESID 20 (R): N 119.443 119.443 120.020 -0.577 RESID 20 (R): HA 3.934 3.934 3.993 -0.059 RESID 20 (R): C 178.169 178.169 177.659 0.510 RESID 20 (R): CA 58.875 58.875 58.606 0.269 RESID 20 (R): CB 29.980 29.980 30.196 -0.216 RESID 20 (R): H 7.934 7.934 8.049 -0.115 RESID 21 (K): N 116.636 116.636 116.154 0.482 RESID 21 (K): HA 3.773 3.773 3.917 -0.144 RESID 21 (K): C 175.224 175.224 175.421 -0.197 RESID 21 (K): CA 55.078 55.078 54.993 0.085 RESID 21 (K): CB 30.517 30.517 30.570 -0.053 RESID 21 (K): H 7.553 7.553 7.445 0.108 RESID 22 (N): N 114.898 114.898 114.945 -0.047 RESID 22 (N): HA 4.302 4.302 4.420 -0.118 RESID 22 (N): C 174.073 174.073 174.383 -0.310 RESID 22 (N): CA 54.433 54.433 54.108 0.325 RESID 22 (N): CB 37.017 37.017 37.452 -0.435 RESID 22 (N): H 7.640 7.640 7.453 0.187 RESID 23 (W): N 120.563 120.563 119.081 1.482 RESID 23 (W): HA 5.241 5.241 5.127 0.114 RESID 23 (W): C 173.601 173.601 174.862 -1.261 RESID 23 (W): CA 51.820 51.820 54.184 -2.364 RESID 23 (W): CB 29.574 29.574 29.100 0.474 RESID 23 (W): H 8.692 8.692 8.273 0.419 RESID 24 (P): HA 4.459 4.459 4.452 0.007 RESID 24 (P): C 175.391 175.391 176.381 -0.990 RESID 24 (P): CA 62.098 62.098 62.365 -0.267 RESID 24 (P): CB 31.582 31.582 32.608 -1.026 RESID 25 (M): N 116.562 116.562 117.418 -0.856 RESID 25 (M): HA 4.751 4.751 4.740 0.011 RESID 25 (M): C 175.240 175.240 174.985 0.255 RESID 25 (M): CA 53.800 53.800 52.916 0.884 RESID 25 (M): CB 30.695 30.695 30.744 -0.049 RESID 25 (M): H 8.201 8.201 8.497 -0.296 RESID 26 (P): HA 4.324 4.324 4.906 -0.582 RESID 26 (P): C 174.890 174.890 175.859 -0.969 RESID 26 (P): CA 63.481 63.481 62.331 1.150 RESID 26 (P): CB 32.725 32.725 32.969 -0.244 RESID 27 (S): N 116.608 116.608 115.915 0.693 RESID 27 (S): HA 4.781 4.781 4.645 0.136 RESID 27 (S): C 173.365 173.365 173.517 -0.152 RESID 27 (S): CA 57.219 57.219 58.508 -1.289 RESID 27 (S): CB 64.227 64.227 63.999 0.228 RESID 27 (S): H 8.555 8.555 8.759 -0.204 RESID 28 (Y): N 125.256 125.256 122.889 2.367 RESID 28 (Y): HA 5.621 5.621 5.088 0.533 RESID 28 (Y): C 176.175 176.175 174.658 1.517 RESID 28 (Y): CA 57.563 57.563 57.928 -0.366 RESID 28 (Y): CB 41.861 41.861 40.956 0.905 RESID 28 (Y): H 8.939 8.939 8.575 0.364 RESID 29 (R): N 120.540 120.540 125.448 -4.908 RESID 29 (R): HA 4.542 4.542 4.621 -0.079 RESID 29 (R): C 173.134 173.134 174.652 -1.518 RESID 29 (R): CA 54.820 54.820 55.406 -0.586 RESID 29 (R): CB 34.721 34.721 34.369 0.352 RESID 29 (R): H 9.159 9.159 9.185 -0.026 RESID 30 (C): HA 2.897 2.897 4.542 -1.645 RESID 30 (C): C 174.180 174.180 175.946 -1.766 RESID 30 (C): CA 58.719 58.719 60.213 -1.494 RESID 30 (C): CB 26.106 26.106 28.053 -1.947 RESID 31 (V): N 132.259 132.259 123.312 8.947 RESID 31 (V): HA 3.651 3.651 4.184 -0.533 RESID 31 (V): C 175.711 175.711 175.359 0.352 RESID 31 (V): CA 64.086 64.086 63.657 0.429 RESID 31 (V): CB 32.512 32.512 32.508 0.004 RESID 31 (V): H 8.659 8.659 8.572 0.087 RESID 32 (K): N 118.630 118.630 121.824 -3.194 RESID 32 (K): HA 4.360 4.360 4.574 -0.214 RESID 32 (K): C 173.015 173.015 174.313 -1.298 RESID 32 (K): CA 56.402 56.402 55.896 0.506 RESID 32 (K): CB 36.004 36.004 34.672 1.332 RESID 32 (K): H 7.673 7.673 8.237 -0.564 RESID 33 (E): N 125.800 125.800 126.796 -0.996 RESID 33 (E): HA 4.853 4.853 4.630 0.223 RESID 33 (E): C 175.060 175.060 175.831 -0.771 RESID 33 (E): CA 54.564 54.564 56.356 -1.792 RESID 33 (E): CB 32.137 32.137 32.767 -0.630 RESID 33 (E): H 8.431 8.431 8.783 -0.352 RESID 34 (G): N 111.079 111.079 114.590 -3.511 RESID 34 (G): C 172.318 172.318 173.972 -1.654 RESID 34 (G): CA 44.641 44.641 45.733 -1.092 RESID 34 (G): H 8.345 8.345 8.658 -0.313 RESID 35 (G): N 107.395 107.395 109.271 -1.876 RESID 35 (G): C 171.757 171.757 172.553 -0.796 RESID 35 (G): CA 43.737 43.737 43.694 0.043 RESID 35 (G): H 8.184 8.184 8.093 0.091 RESID 36 (P): HA 4.476 4.476 4.300 0.176 RESID 36 (P): C 177.171 177.171 176.043 1.128 RESID 36 (P): CA 62.263 62.263 63.531 -1.268 RESID 36 (P): CB 32.261 32.261 29.260 3.001 RESID 37 (A): N 120.595 120.595 126.092 -5.497 RESID 37 (A): HA 3.823 3.823 3.838 -0.015 RESID 37 (A): C 178.547 178.547 177.802 0.745 RESID 37 (A): CA 55.493 55.493 54.691 0.802 RESID 37 (A): CB 18.551 18.551 17.127 1.424 RESID 37 (A): H 8.580 8.580 8.660 -0.080 RESID 38 (H): HA 4.615 4.615 4.419 0.196 RESID 38 (H): C 174.890 174.890 174.056 0.834 RESID 38 (H): CA 55.861 55.861 56.795 -0.934 RESID 38 (H): CB 30.360 30.360 29.336 1.024 RESID 39 (A): N 128.271 128.271 120.637 7.634 RESID 39 (A): HA 4.474 4.474 4.475 -0.001 RESID 39 (A): C 174.351 174.351 177.100 -2.749 RESID 39 (A): CA 51.316 51.316 51.283 0.033 RESID 39 (A): CB 18.111 18.111 18.985 -0.874 RESID 39 (A): H 7.697 7.697 7.867 -0.170 RESID 40 (K): N 121.927 121.927 119.903 2.024 RESID 40 (K): HA 4.118 4.118 4.564 -0.446 RESID 40 (K): C 177.551 177.551 174.821 2.730 RESID 40 (K): CA 56.144 56.144 54.886 1.258 RESID 40 (K): CB 33.072 33.072 32.621 0.451 RESID 40 (K): H 7.990 7.990 7.691 0.299 RESID 41 (R): N 119.572 119.572 118.669 0.903 RESID 41 (R): HA 4.638 4.638 4.219 0.419 RESID 41 (R): C 174.770 174.770 175.694 -0.924 RESID 41 (R): CA 53.478 53.478 55.297 -1.819 RESID 41 (R): CB 33.390 33.390 30.544 2.846 RESID 41 (R): H 8.296 8.296 7.387 0.909 RESID 42 (F): N 120.381 120.381 124.032 -3.651 RESID 42 (F): HA 5.047 5.047 5.214 -0.167 RESID 42 (F): C 174.407 174.407 175.586 -1.179 RESID 42 (F): CA 57.026 57.026 54.721 2.305 RESID 42 (F): CB 43.129 43.129 40.508 2.621 RESID 42 (F): H 9.339 9.339 8.863 0.476 RESID 43 (T): N 117.999 117.999 118.658 -0.659 RESID 43 (T): HA 4.704 4.704 4.818 -0.114 RESID 43 (T): C 173.713 173.713 173.088 0.625 RESID 43 (T): CA 62.117 62.117 61.828 0.289 RESID 43 (T): CB 70.104 70.104 71.059 -0.955 RESID 43 (T): H 8.949 8.949 9.177 -0.228 RESID 44 (F): N 129.592 129.592 126.107 3.485 RESID 44 (F): HA 5.395 5.395 4.980 0.415 RESID 44 (F): C 173.221 173.221 172.780 0.441 RESID 44 (F): CA 56.423 56.423 56.251 0.172 RESID 44 (F): CB 43.917 43.917 42.742 1.175 RESID 44 (F): H 10.048 10.048 8.759 1.289 RESID 45 (G): N 105.921 105.921 109.041 -3.120 RESID 45 (G): C 172.774 172.774 171.879 0.895 RESID 45 (G): CA 43.538 43.538 43.334 0.204 RESID 45 (G): H 9.290 9.290 7.882 1.408 RESID 46 (V): N 121.311 121.311 120.662 0.649 RESID 46 (V): HA 5.350 5.350 4.655 0.695 RESID 46 (V): C 171.140 171.140 174.886 -3.746 RESID 46 (V): CA 58.832 58.832 59.443 -0.611 RESID 46 (V): CB 36.387 36.387 34.060 2.327 RESID 46 (V): H 8.906 8.906 7.880 1.026 RESID 47 (R): N 122.102 122.102 122.455 -0.353 RESID 47 (R): HA 4.571 4.571 5.009 -0.438 RESID 47 (R): C 173.683 173.683 174.778 -1.095 RESID 47 (R): CA 54.958 54.958 54.820 0.138 RESID 47 (R): CB 35.716 35.716 34.398 1.317 RESID 47 (R): H 8.008 8.008 7.886 0.122 RESID 48 (V): N 117.391 117.391 121.851 -4.460 RESID 48 (V): HA 4.787 4.787 4.468 0.319 RESID 48 (V): C 172.777 172.777 172.918 -0.141 RESID 48 (V): CA 59.970 59.970 60.370 -0.400 RESID 48 (V): CB 36.312 36.312 36.312 -0.000 RESID 48 (V): H 8.103 8.103 9.177 -1.074 RESID 49 (N): N 127.065 127.065 121.303 5.762 RESID 49 (N): HA 3.536 3.536 4.364 -0.828 RESID 49 (N): C 174.221 174.221 174.348 -0.127 RESID 49 (N): CA 50.607 50.607 51.036 -0.429 RESID 49 (N): CB 34.742 34.742 37.319 -2.577 RESID 49 (N): H 8.543 8.543 8.437 0.106 RESID 50 (T): N 114.402 114.402 116.229 -1.827 RESID 50 (T): HA 2.159 2.159 2.973 -0.814 RESID 50 (T): C 175.168 175.168 175.581 -0.413 RESID 50 (T): CA 61.126 61.126 61.785 -0.659 RESID 50 (T): CB 69.987 69.987 68.722 1.265 RESID 50 (T): H 6.801 6.801 7.848 -1.047 RESID 51 (S): N 114.587 114.587 120.105 -5.518 RESID 51 (S): HA 4.105 4.105 4.056 0.049 RESID 51 (S): C 174.760 174.760 174.730 0.030 RESID 51 (S): CA 59.958 59.958 61.350 -1.392 RESID 51 (S): CB 63.115 63.115 63.206 -0.091 RESID 51 (S): H 6.797 6.797 8.738 -1.941 RESID 52 (D): N 117.329 117.329 117.195 0.134 RESID 52 (D): HA 4.589 4.589 4.616 -0.027 RESID 52 (D): C 177.236 177.236 176.684 0.552 RESID 52 (D): CA 54.550 54.550 54.927 -0.377 RESID 52 (D): CB 40.606 40.606 40.758 -0.152 RESID 52 (D): H 8.784 8.784 8.404 0.380 RESID 53 (R): N 118.330 118.330 118.181 0.149 RESID 53 (R): HA 4.496 4.496 4.577 -0.081 RESID 53 (R): C 176.062 176.062 176.445 -0.383 RESID 53 (R): CA 55.050 55.050 56.457 -1.407 RESID 53 (R): CB 31.441 31.441 33.787 -2.346 RESID 53 (R): H 7.666 7.666 8.080 -0.414 RESID 54 (G): N 110.510 110.510 107.104 3.406 RESID 54 (G): C 177.680 177.680 172.774 4.906 RESID 54 (G): CA 44.677 44.677 44.279 0.398 RESID 54 (G): H 7.248 7.248 7.867 -0.619 RESID 55 (W): N 123.328 123.328 123.276 0.052 RESID 55 (W): HA 4.919 4.919 4.870 0.049 RESID 55 (W): C 178.873 178.873 177.687 1.186 RESID 55 (W): CA 58.117 58.117 57.569 0.548 RESID 55 (W): CB 29.774 29.774 29.397 0.377 RESID 55 (W): H 8.289 8.289 8.309 -0.020 RESID 56 (T): N 114.627 114.627 116.396 -1.769 RESID 56 (T): HA 4.329 4.329 4.258 0.071 RESID 56 (T): C 175.261 175.261 174.375 0.886 RESID 56 (T): CA 61.698 61.698 61.690 0.008 RESID 56 (T): CB 72.359 72.359 70.068 2.291 RESID 56 (T): H 8.972 8.972 8.676 0.296 RESID 57 (D): N 120.151 120.151 120.538 -0.387 RESID 57 (D): HA 4.445 4.445 4.563 -0.118 RESID 57 (D): C 175.710 175.710 176.035 -0.325 RESID 57 (D): CA 55.377 55.377 54.925 0.452 RESID 57 (D): CB 40.872 40.872 41.323 -0.451 RESID 57 (D): H 8.379 8.379 8.471 -0.092 RESID 58 (E): N 122.449 122.449 124.054 -1.605 RESID 58 (E): HA 4.465 4.465 4.468 -0.003 RESID 58 (E): C 176.412 176.412 176.624 -0.212 RESID 58 (E): CA 55.471 55.471 56.734 -1.263 RESID 58 (E): CB 31.058 31.058 29.871 1.187 RESID 58 (E): H 8.581 8.581 8.634 -0.053 RESID 59 (C): N 126.725 126.725 126.913 -0.188 RESID 59 (C): HA 4.695 4.695 4.488 0.207 RESID 59 (C): C 173.364 173.364 173.891 -0.527 RESID 59 (C): CA 58.920 58.920 58.127 0.793 RESID 59 (C): CB 29.684 29.684 25.762 3.922 RESID 59 (C): H 8.671 8.671 8.807 -0.136 RESID 60 (I): N 126.614 126.614 126.801 -0.187 RESID 60 (I): HA 4.693 4.693 4.283 0.410 RESID 60 (I): C 176.175 176.175 176.686 -0.511 RESID 60 (I): CA 60.776 60.776 60.197 0.579 RESID 60 (I): CB 38.346 38.346 37.211 1.135 RESID 60 (I): H 8.735 8.735 7.916 0.819 RESID 61 (G): N 112.366 112.366 116.680 -4.314 RESID 61 (G): C 171.844 171.844 173.667 -1.823 RESID 61 (G): CA 44.283 44.283 44.104 0.179 RESID 61 (G): H 8.610 8.610 8.721 -0.111 RESID 62 (E): N 115.030 115.030 120.048 -5.018 RESID 62 (E): HA 4.545 4.545 4.601 -0.056 RESID 62 (E): C 174.927 174.927 174.707 0.220 RESID 62 (E): CA 53.882 53.882 54.352 -0.471 RESID 62 (E): CB 30.349 30.349 29.911 0.438 RESID 62 (E): H 8.214 8.214 8.198 0.016 RESID 63 (P): HA 4.864 4.864 4.501 0.363 RESID 63 (P): C 178.286 178.286 176.137 2.149 RESID 63 (P): CA 62.260 62.260 63.595 -1.335 RESID 63 (P): CB 31.267 31.267 31.712 -0.445 RESID 64 (M): N 123.505 123.505 125.010 -1.505 RESID 64 (M): HA 5.530 5.530 4.919 0.611 RESID 64 (M): C 176.337 176.337 174.954 1.383 RESID 64 (M): CA 51.674 51.674 51.443 0.231 RESID 64 (M): CB 37.597 37.597 33.864 3.733 RESID 64 (M): H 9.267 9.267 8.753 0.514 RESID 65 (P): HA 5.086 5.086 4.176 0.910 RESID 65 (P): C 174.862 174.862 175.943 -1.081 RESID 65 (P): CA 63.666 63.666 62.769 0.897 RESID 65 (P): CB 32.527 32.527 31.310 1.217 RESID 66 (S): N 109.598 109.598 111.953 -2.355 RESID 66 (S): HA 4.813 4.813 4.900 -0.087 RESID 66 (S): C 173.368 173.368 174.563 -1.195 RESID 66 (S): CA 55.463 55.463 56.589 -1.126 RESID 66 (S): CB 66.775 66.775 66.001 0.774 RESID 66 (S): H 7.165 7.165 7.259 -0.094 RESID 67 (V): N 124.347 124.347 123.598 0.749 RESID 67 (V): HA 2.830 2.830 4.067 -1.237 RESID 67 (V): C 177.116 177.116 176.716 0.400 RESID 67 (V): CA 66.829 66.829 64.594 2.235 RESID 67 (V): CB 31.324 31.324 31.781 -0.457 RESID 67 (V): H 8.522 8.522 8.925 -0.403 RESID 68 (K): N 118.639 118.639 120.600 -1.961 RESID 68 (K): HA 3.469 3.469 3.956 -0.487 RESID 68 (K): C 178.286 178.286 178.167 0.119 RESID 68 (K): CA 60.350 60.350 59.944 0.406 RESID 68 (K): CB 32.364 32.364 32.436 -0.072 RESID 68 (K): H 8.098 8.098 7.710 0.388 RESID 69 (K): N 115.388 115.388 116.639 -1.251 RESID 69 (K): HA 4.094 4.094 4.349 -0.255 RESID 69 (K): C 179.694 179.694 178.765 0.929 RESID 69 (K): CA 58.828 58.828 58.361 0.467 RESID 69 (K): CB 32.839 32.839 31.991 0.848 RESID 69 (K): H 7.499 7.499 7.739 -0.240 RESID 70 (A): N 124.226 124.226 124.710 -0.484 RESID 70 (A): HA 4.149 4.149 4.213 -0.064 RESID 70 (A): C 181.217 181.217 179.454 1.763 RESID 70 (A): CA 55.716 55.716 55.281 0.435 RESID 70 (A): CB 20.510 20.510 18.541 1.968 RESID 70 (A): H 8.296 8.296 8.012 0.284 RESID 71 (K): N 120.522 120.522 118.468 2.054 RESID 71 (K): HA 3.643 3.643 4.026 -0.383 RESID 71 (K): C 177.937 177.937 179.033 -1.096 RESID 71 (K): CA 61.087 61.087 60.324 0.763 RESID 71 (K): CB 32.128 32.128 32.021 0.107 RESID 71 (K): H 8.385 8.385 7.527 0.858 RESID 72 (D): N 119.428 119.428 119.957 -0.529 RESID 72 (D): HA 4.306 4.306 4.468 -0.162 RESID 72 (D): C 177.042 177.042 178.808 -1.766 RESID 72 (D): CA 58.140 58.140 57.672 0.467 RESID 72 (D): CB 40.125 40.125 40.586 -0.461 RESID 72 (D): H 8.029 8.029 7.863 0.166 RESID 73 (S): N 111.435 111.435 115.721 -4.286 RESID 73 (S): HA 4.243 4.243 4.118 0.125 RESID 73 (S): C 177.000 177.000 176.357 0.643 RESID 73 (S): CA 63.579 63.579 61.657 1.922 RESID 73 (S): CB 60.947 60.947 63.229 -2.282 RESID 73 (S): H 7.785 7.785 8.217 -0.432 RESID 74 (A): N 120.363 120.363 123.460 -3.097 RESID 74 (A): HA 3.963 3.963 3.995 -0.032 RESID 74 (A): C 178.170 178.170 179.376 -1.206 RESID 74 (A): CA 55.498 55.498 54.936 0.562 RESID 74 (A): CB 17.911 17.911 18.310 -0.399 RESID 74 (A): H 7.472 7.472 7.692 -0.220 RESID 75 (A): N 118.116 118.116 121.821 -3.705 RESID 75 (A): HA 3.948 3.948 4.068 -0.120 RESID 75 (A): C 179.341 179.341 179.748 -0.407 RESID 75 (A): CA 55.660 55.660 55.202 0.458 RESID 75 (A): CB 18.942 18.942 18.442 0.500 RESID 75 (A): H 8.653 8.653 8.535 0.118 RESID 76 (V): N 115.858 115.858 117.848 -1.990 RESID 76 (V): HA 3.656 3.656 3.659 -0.003 RESID 76 (V): C 178.051 178.051 177.898 0.153 RESID 76 (V): CA 66.651 66.651 66.427 0.224 RESID 76 (V): CB 31.847 31.847 31.695 0.152 RESID 76 (V): H 8.124 8.124 8.021 0.103 RESID 77 (L): N 119.881 119.881 118.235 1.646 RESID 77 (L): HA 4.189 4.189 4.428 -0.239 RESID 77 (L): C 179.692 179.692 179.492 0.200 RESID 77 (L): CA 57.584 57.584 56.568 1.016 RESID 77 (L): CB 41.916 41.916 41.557 0.359 RESID 77 (L): H 7.038 7.038 7.330 -0.292 RESID 78 (L): N 122.083 122.083 122.111 -0.028 RESID 78 (L): HA 4.528 4.528 4.151 0.377 RESID 78 (L): C 178.601 178.601 178.469 0.132 RESID 78 (L): CA 57.458 57.458 57.715 -0.257 RESID 78 (L): CB 41.254 41.254 42.231 -0.977 RESID 78 (L): H 7.694 7.694 8.321 -0.627 RESID 79 (L): N 120.548 120.548 119.296 1.252 RESID 79 (L): HA 3.864 3.864 4.156 -0.292 RESID 79 (L): C 178.861 178.861 178.901 -0.040 RESID 79 (L): CA 58.477 58.477 57.788 0.689 RESID 79 (L): CB 41.618 41.618 41.184 0.434 RESID 79 (L): H 8.671 8.671 8.340 0.331 RESID 80 (E): N 117.398 117.398 118.438 -1.040 RESID 80 (E): HA 4.059 4.059 4.166 -0.107 RESID 80 (E): C 178.957 178.957 179.249 -0.292 RESID 80 (E): CA 59.336 59.336 58.201 1.135 RESID 80 (E): CB 29.381 29.381 29.461 -0.080 RESID 80 (E): H 7.613 7.613 7.772 -0.159 RESID 81 (L): N 120.633 120.633 122.544 -1.911 RESID 81 (L): HA 4.160 4.160 4.082 0.078 RESID 81 (L): C 180.162 180.162 178.848 1.314 RESID 81 (L): CA 58.113 58.113 57.696 0.417 RESID 81 (L): CB 42.057 42.057 42.337 -0.280 RESID 81 (L): H 7.656 7.656 7.370 0.286 RESID 82 (L): N 118.949 118.949 116.832 2.117 RESID 82 (L): HA 4.163 4.163 4.278 -0.115 RESID 82 (L): C 178.289 178.289 177.935 0.354 RESID 82 (L): CA 57.855 57.855 56.567 1.288 RESID 82 (L): CB 42.018 42.018 40.977 1.041 RESID 82 (L): H 8.583 8.583 8.205 0.378 RESID 83 (N): N 116.570 116.570 116.640 -0.070 RESID 83 (N): HA 4.729 4.729 4.709 0.020 RESID 83 (N): C 174.784 174.784 175.496 -0.712 RESID 83 (N): CA 53.739 53.739 54.125 -0.386 RESID 83 (N): CB 39.148 39.148 39.443 -0.295 RESID 83 (N): H 7.920 7.920 7.875 0.045 RESID 84 (K): N 120.363 120.363 120.640 -0.277 RESID 84 (K): HA 4.404 4.404 4.565 -0.161 RESID 84 (K): C 175.910 175.910 175.360 0.550 RESID 84 (K): CA 56.836 56.836 55.649 1.187 RESID 84 (K): CB 32.999 32.999 32.619 0.380 RESID 84 (K): H 7.593 7.593 7.637 -0.044 N HA C CA CB H RESID 17 (I): 0.914 -0.263 -0.823 1.213 0.078 -0.467 RESID 18 (C): -0.326 -0.361 -0.290 1.008 -1.167 -0.182 RESID 19 (L): -3.589 -0.104 1.191 0.123 0.137 -0.313 RESID 20 (R): -0.577 -0.059 0.510 0.269 -0.216 -0.115 RESID 21 (K): 0.482 -0.144 -0.197 0.085 -0.053 0.108 RESID 22 (N): -0.047 -0.118 -0.310 0.325 -0.435 0.187 RESID 23 (W): 1.482 0.114 -1.261 -2.364 0.474 0.419 RESID 24 (P): ----- 0.007 -0.990 -0.267 -1.026 ----- RESID 25 (M): -0.856 0.011 0.255 0.884 -0.049 -0.296 RESID 26 (P): ----- -0.582 -0.969 1.150 -0.244 ----- RESID 27 (S): 0.693 0.136 -0.152 -1.289 0.228 -0.204 RESID 28 (Y): 2.367 0.533 1.517 -0.366 0.905 0.364 RESID 29 (R): -4.908 -0.079 -1.518 -0.586 0.352 -0.026 RESID 30 (C): ----- -1.645 -1.766 -1.494 -1.947 ----- RESID 31 (V): 8.947 -0.533 0.352 0.429 0.004 0.087 RESID 32 (K): -3.194 -0.214 -1.298 0.506 1.332 -0.564 RESID 33 (E): -0.996 0.223 -0.771 -1.792 -0.630 -0.352 RESID 34 (G): -3.511 ----- -1.654 -1.092 ----- -0.313 RESID 35 (G): -1.876 ----- -0.796 0.043 ----- 0.091 RESID 36 (P): ----- 0.176 1.128 -1.268 3.001 ----- RESID 37 (A): -5.497 -0.015 0.745 0.802 1.424 -0.080 RESID 38 (H): ----- 0.196 0.834 -0.934 1.024 ----- RESID 39 (A): 7.634 -0.001 -2.749 0.033 -0.874 -0.170 RESID 40 (K): 2.024 -0.446 2.730 1.258 0.451 0.299 RESID 41 (R): 0.903 0.419 -0.924 -1.819 2.846 0.909 RESID 42 (F): -3.651 -0.167 -1.179 2.305 2.621 0.476 RESID 43 (T): -0.659 -0.114 0.625 0.289 -0.955 -0.228 RESID 44 (F): 3.485 0.415 0.441 0.172 1.175 1.289 RESID 45 (G): -3.120 ----- 0.895 0.204 ----- 1.408 RESID 46 (V): 0.649 0.695 -3.746 -0.611 2.327 1.026 RESID 47 (R): -0.353 -0.438 -1.095 0.138 1.317 0.122 RESID 48 (V): -4.460 0.319 -0.141 -0.400 -0.000 -1.074 RESID 49 (N): 5.762 -0.828 -0.127 -0.429 -2.577 0.106 RESID 50 (T): -1.827 -0.814 -0.413 -0.659 1.265 -1.047 RESID 51 (S): -5.518 0.049 0.030 -1.392 -0.091 -1.941 RESID 52 (D): 0.134 -0.027 0.552 -0.377 -0.152 0.380 RESID 53 (R): 0.149 -0.081 -0.383 -1.407 -2.346 -0.414 RESID 54 (G): 3.406 ----- 4.906 0.398 ----- -0.619 RESID 55 (W): 0.052 0.049 1.186 0.548 0.377 -0.020 RESID 56 (T): -1.769 0.071 0.886 0.008 2.291 0.296 RESID 57 (D): -0.387 -0.118 -0.325 0.452 -0.451 -0.092 RESID 58 (E): -1.605 -0.003 -0.212 -1.263 1.187 -0.053 RESID 59 (C): -0.188 0.207 -0.527 0.793 3.922 -0.136 RESID 60 (I): -0.187 0.410 -0.511 0.579 1.135 0.819 RESID 61 (G): -4.314 ----- -1.823 0.179 ----- -0.111 RESID 62 (E): -5.018 -0.056 0.220 -0.471 0.438 0.016 RESID 63 (P): ----- 0.363 2.149 -1.335 -0.445 ----- RESID 64 (M): -1.505 0.611 1.383 0.231 3.733 0.514 RESID 65 (P): ----- 0.910 -1.081 0.897 1.217 ----- RESID 66 (S): -2.355 -0.087 -1.195 -1.126 0.774 -0.094 RESID 67 (V): 0.749 -1.237 0.400 2.235 -0.457 -0.403 RESID 68 (K): -1.961 -0.487 0.119 0.406 -0.072 0.388 RESID 69 (K): -1.251 -0.255 0.929 0.467 0.848 -0.240 RESID 70 (A): -0.484 -0.064 1.763 0.435 1.968 0.284 RESID 71 (K): 2.054 -0.383 -1.096 0.763 0.107 0.858 RESID 72 (D): -0.529 -0.162 -1.766 0.467 -0.461 0.166 RESID 73 (S): -4.286 0.125 0.643 1.922 -2.282 -0.432 RESID 74 (A): -3.097 -0.032 -1.206 0.562 -0.399 -0.220 RESID 75 (A): -3.705 -0.120 -0.407 0.458 0.500 0.118 RESID 76 (V): -1.990 -0.003 0.153 0.224 0.152 0.103 RESID 77 (L): 1.646 -0.239 0.200 1.016 0.359 -0.292 RESID 78 (L): -0.028 0.377 0.132 -0.257 -0.977 -0.627 RESID 79 (L): 1.252 -0.292 -0.040 0.689 0.434 0.331 RESID 80 (E): -1.040 -0.107 -0.292 1.135 -0.080 -0.159 RESID 81 (L): -1.911 0.078 1.314 0.417 -0.280 0.286 RESID 82 (L): 2.117 -0.115 0.354 1.288 1.041 0.378 RESID 83 (N): -0.070 0.020 -0.712 -0.386 -0.295 0.045 RESID 84 (K): -0.277 -0.161 0.550 1.187 0.380 -0.044 DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 62 Average Difference: 0.622 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 74 Average Difference: 0.049 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 69 Average Difference: 0.072 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 69 Average Difference: -0.103 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 64 Average Difference: -0.366 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 62 Average Difference: -0.002 +/- 0.538 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 122.021 -2.640 RESID 16 (D): HA 4.340 4.340 4.520 -0.180 RESID 16 (D): C 178.935 178.935 178.374 0.561 RESID 16 (D): CA 57.708 57.708 57.463 0.245 RESID 16 (D): CB 40.681 40.681 40.571 0.110 RESID 16 (D): H 8.320 8.320 8.591 -0.271 RESID 17 (I): N 121.475 121.475 119.024 2.451 RESID 17 (I): HA 3.546 3.546 3.845 -0.299 RESID 17 (I): C 177.116 177.116 177.749 -0.633 RESID 17 (I): CA 65.233 65.233 64.589 0.644 RESID 17 (I): CB 37.701 37.701 37.677 0.024 RESID 17 (I): H 7.793 7.793 8.135 -0.342 RESID 18 (C): N 117.506 117.506 118.532 -1.026 RESID 18 (C): HA 3.942 3.942 4.375 -0.433 RESID 18 (C): C 176.671 176.671 176.675 -0.004 RESID 18 (C): CA 64.624 64.624 61.964 2.660 RESID 18 (C): CB 25.965 25.965 27.156 -1.191 RESID 18 (C): H 7.823 7.823 7.820 0.003 RESID 19 (L): N 118.832 118.832 122.380 -3.548 RESID 19 (L): HA 4.096 4.096 4.072 0.024 RESID 19 (L): C 180.698 180.698 179.604 1.094 RESID 19 (L): CA 57.937 57.937 57.786 0.151 RESID 19 (L): CB 42.066 42.066 41.951 0.115 RESID 19 (L): H 8.101 8.101 8.501 -0.400 RESID 20 (R): N 119.443 119.443 120.154 -0.711 RESID 20 (R): HA 3.934 3.934 3.979 -0.045 RESID 20 (R): C 178.169 178.169 177.630 0.539 RESID 20 (R): CA 58.875 58.875 58.764 0.111 RESID 20 (R): CB 29.980 29.980 30.099 -0.119 RESID 20 (R): H 7.934 7.934 8.404 -0.470 RESID 21 (K): N 116.636 116.636 116.167 0.469 RESID 21 (K): HA 3.773 3.773 3.831 -0.058 RESID 21 (K): C 175.224 175.224 175.584 -0.360 RESID 21 (K): CA 55.078 55.078 55.519 -0.441 RESID 21 (K): CB 30.517 30.517 30.689 -0.173 RESID 21 (K): H 7.553 7.553 7.295 0.258 RESID 22 (N): N 114.898 114.898 114.650 0.248 RESID 22 (N): HA 4.302 4.302 4.361 -0.059 RESID 22 (N): C 174.073 174.073 174.831 -0.758 RESID 22 (N): CA 54.433 54.433 54.229 0.204 RESID 22 (N): CB 37.017 37.017 37.267 -0.249 RESID 22 (N): H 7.640 7.640 7.584 0.056 RESID 23 (W): N 120.563 120.563 119.744 0.819 RESID 23 (W): HA 5.241 5.241 5.030 0.211 RESID 23 (W): C 173.601 173.601 175.035 -1.434 RESID 23 (W): CA 51.820 51.820 54.594 -2.774 RESID 23 (W): CB 29.574 29.574 28.490 1.084 RESID 23 (W): H 8.692 8.692 7.724 0.968 RESID 24 (P): HA 4.459 4.459 4.500 -0.041 RESID 24 (P): C 175.391 175.391 176.419 -1.028 RESID 24 (P): CA 62.098 62.098 62.426 -0.328 RESID 24 (P): CB 31.582 31.582 32.634 -1.052 RESID 25 (M): N 116.562 116.562 117.616 -1.054 RESID 25 (M): HA 4.751 4.751 4.732 0.019 RESID 25 (M): C 175.240 175.240 175.385 -0.145 RESID 25 (M): CA 53.800 53.800 53.204 0.596 RESID 25 (M): CB 30.695 30.695 31.148 -0.453 RESID 25 (M): H 8.201 8.201 8.367 -0.166 RESID 26 (P): HA 4.324 4.324 4.728 -0.404 RESID 26 (P): C 174.890 174.890 176.073 -1.183 RESID 26 (P): CA 63.481 63.481 62.592 0.889 RESID 26 (P): CB 32.725 32.725 32.872 -0.147 RESID 27 (S): N 116.608 116.608 115.951 0.657 RESID 27 (S): HA 4.781 4.781 4.708 0.073 RESID 27 (S): C 173.365 173.365 173.376 -0.011 RESID 27 (S): CA 57.219 57.219 58.278 -1.059 RESID 27 (S): CB 64.227 64.227 63.785 0.442 RESID 27 (S): H 8.555 8.555 8.754 -0.199 RESID 28 (Y): N 125.256 125.256 123.356 1.900 RESID 28 (Y): HA 5.621 5.621 5.135 0.486 RESID 28 (Y): C 176.175 176.175 174.724 1.451 RESID 28 (Y): CA 57.563 57.563 57.931 -0.368 RESID 28 (Y): CB 41.861 41.861 40.972 0.889 RESID 28 (Y): H 8.939 8.939 8.632 0.307 RESID 29 (R): N 120.540 120.540 126.044 -5.504 RESID 29 (R): HA 4.542 4.542 4.680 -0.138 RESID 29 (R): C 173.134 173.134 174.437 -1.303 RESID 29 (R): CA 54.820 54.820 55.398 -0.578 RESID 29 (R): CB 34.721 34.721 33.312 1.409 RESID 29 (R): H 9.159 9.159 9.446 -0.287 RESID 30 (C): HA 2.897 2.897 4.726 -1.829 RESID 30 (C): C 174.180 174.180 175.008 -0.828 RESID 30 (C): CA 58.719 58.719 59.188 -0.469 RESID 30 (C): CB 26.106 26.106 27.829 -1.723 RESID 31 (V): N 132.259 132.259 123.604 8.655 RESID 31 (V): HA 3.651 3.651 4.039 -0.388 RESID 31 (V): C 175.711 175.711 176.035 -0.324 RESID 31 (V): CA 64.086 64.086 63.965 0.121 RESID 31 (V): CB 32.512 32.512 31.769 0.743 RESID 31 (V): H 8.659 8.659 8.679 -0.020 RESID 32 (K): N 118.630 118.630 121.154 -2.524 RESID 32 (K): HA 4.360 4.360 4.539 -0.179 RESID 32 (K): C 173.015 173.015 174.373 -1.358 RESID 32 (K): CA 56.402 56.402 55.698 0.704 RESID 32 (K): CB 36.004 36.004 34.666 1.338 RESID 32 (K): H 7.673 7.673 8.204 -0.531 RESID 33 (E): N 125.800 125.800 127.079 -1.279 RESID 33 (E): HA 4.853 4.853 4.707 0.146 RESID 33 (E): C 175.060 175.060 175.693 -0.633 RESID 33 (E): CA 54.564 54.564 56.187 -1.623 RESID 33 (E): CB 32.137 32.137 32.374 -0.237 RESID 33 (E): H 8.431 8.431 8.658 -0.227 RESID 34 (G): N 111.079 111.079 114.133 -3.054 RESID 34 (G): C 172.318 172.318 172.415 -0.097 RESID 34 (G): CA 44.641 44.641 45.332 -0.691 RESID 34 (G): H 8.345 8.345 8.346 -0.001 RESID 35 (G): N 107.395 107.395 108.645 -1.250 RESID 35 (G): C 171.757 171.757 173.192 -1.435 RESID 35 (G): CA 43.737 43.737 45.072 -1.335 RESID 35 (G): H 8.184 8.184 8.100 0.084 RESID 36 (P): HA 4.476 4.476 4.266 0.210 RESID 36 (P): C 177.171 177.171 176.355 0.816 RESID 36 (P): CA 62.263 62.263 64.504 -2.241 RESID 36 (P): CB 32.261 32.261 32.076 0.185 RESID 37 (A): N 120.595 120.595 115.450 5.145 RESID 37 (A): HA 3.823 3.823 4.273 -0.450 RESID 37 (A): C 178.547 178.547 177.228 1.319 RESID 37 (A): CA 55.493 55.493 52.239 3.254 RESID 37 (A): CB 18.551 18.551 19.116 -0.565 RESID 37 (A): H 8.580 8.580 7.518 1.062 RESID 38 (H): HA 4.615 4.615 4.629 -0.014 RESID 38 (H): C 174.890 174.890 174.226 0.664 RESID 38 (H): CA 55.861 55.861 56.209 -0.348 RESID 38 (H): CB 30.360 30.360 29.278 1.082 RESID 39 (A): N 128.271 128.271 122.234 6.037 RESID 39 (A): HA 4.474 4.474 4.522 -0.048 RESID 39 (A): C 174.351 174.351 176.687 -2.336 RESID 39 (A): CA 51.316 51.316 51.575 -0.259 RESID 39 (A): CB 18.111 18.111 19.409 -1.298 RESID 39 (A): H 7.697 7.697 7.712 -0.015 RESID 40 (K): N 121.927 121.927 119.290 2.637 RESID 40 (K): HA 4.118 4.118 4.418 -0.300 RESID 40 (K): C 177.551 177.551 175.188 2.363 RESID 40 (K): CA 56.144 56.144 54.261 1.883 RESID 40 (K): CB 33.072 33.072 32.412 0.660 RESID 40 (K): H 7.990 7.990 7.982 0.008 RESID 41 (R): N 119.572 119.572 118.037 1.535 RESID 41 (R): HA 4.638 4.638 4.197 0.441 RESID 41 (R): C 174.770 174.770 175.705 -0.935 RESID 41 (R): CA 53.478 53.478 55.186 -1.708 RESID 41 (R): CB 33.390 33.390 30.746 2.644 RESID 41 (R): H 8.296 8.296 7.318 0.978 RESID 42 (F): N 120.381 120.381 123.407 -3.026 RESID 42 (F): HA 5.047 5.047 5.161 -0.114 RESID 42 (F): C 174.407 174.407 175.752 -1.345 RESID 42 (F): CA 57.026 57.026 54.766 2.260 RESID 42 (F): CB 43.129 43.129 40.646 2.483 RESID 42 (F): H 9.339 9.339 8.918 0.421 RESID 43 (T): N 117.999 117.999 119.907 -1.908 RESID 43 (T): HA 4.704 4.704 4.767 -0.063 RESID 43 (T): C 173.713 173.713 172.869 0.844 RESID 43 (T): CA 62.117 62.117 61.903 0.214 RESID 43 (T): CB 70.104 70.104 70.070 0.034 RESID 43 (T): H 8.949 8.949 9.036 -0.087 RESID 44 (F): N 129.592 129.592 127.371 2.221 RESID 44 (F): HA 5.395 5.395 4.928 0.467 RESID 44 (F): C 173.221 173.221 172.782 0.439 RESID 44 (F): CA 56.423 56.423 55.796 0.627 RESID 44 (F): CB 43.917 43.917 42.360 1.557 RESID 44 (F): H 10.048 10.048 8.914 1.134 RESID 45 (G): N 105.921 105.921 109.334 -3.413 RESID 45 (G): C 172.774 172.774 171.505 1.269 RESID 45 (G): CA 43.538 43.538 43.355 0.183 RESID 45 (G): H 9.290 9.290 7.739 1.551 RESID 46 (V): N 121.311 121.311 121.127 0.184 RESID 46 (V): HA 5.350 5.350 4.684 0.666 RESID 46 (V): C 171.140 171.140 174.852 -3.712 RESID 46 (V): CA 58.832 58.832 60.050 -1.218 RESID 46 (V): CB 36.387 36.387 34.047 2.340 RESID 46 (V): H 8.906 8.906 8.042 0.864 RESID 47 (R): N 122.102 122.102 122.418 -0.316 RESID 47 (R): HA 4.571 4.571 5.008 -0.437 RESID 47 (R): C 173.683 173.683 174.711 -1.028 RESID 47 (R): CA 54.958 54.958 54.707 0.251 RESID 47 (R): CB 35.716 35.716 34.517 1.199 RESID 47 (R): H 8.008 8.008 7.924 0.084 RESID 48 (V): N 117.391 117.391 121.514 -4.123 RESID 48 (V): HA 4.787 4.787 4.425 0.362 RESID 48 (V): C 172.777 172.777 172.992 -0.215 RESID 48 (V): CA 59.970 59.970 61.129 -1.159 RESID 48 (V): CB 36.312 36.312 36.426 -0.114 RESID 48 (V): H 8.103 8.103 8.942 -0.839 RESID 49 (N): N 127.065 127.065 122.291 4.774 RESID 49 (N): HA 3.536 3.536 4.239 -0.703 RESID 49 (N): C 174.221 174.221 174.136 0.085 RESID 49 (N): CA 50.607 50.607 51.667 -1.060 RESID 49 (N): CB 34.742 34.742 37.966 -3.224 RESID 49 (N): H 8.543 8.543 8.584 -0.041 RESID 50 (T): N 114.402 114.402 116.378 -1.976 RESID 50 (T): HA 2.159 2.159 2.980 -0.821 RESID 50 (T): C 175.168 175.168 175.494 -0.326 RESID 50 (T): CA 61.126 61.126 61.284 -0.158 RESID 50 (T): CB 69.987 69.987 68.493 1.494 RESID 50 (T): H 6.801 6.801 7.753 -0.952 RESID 51 (S): N 114.587 114.587 121.311 -6.724 RESID 51 (S): HA 4.105 4.105 3.926 0.179 RESID 51 (S): C 174.760 174.760 175.200 -0.440 RESID 51 (S): CA 59.958 59.958 61.378 -1.420 RESID 51 (S): CB 63.115 63.115 63.185 -0.070 RESID 51 (S): H 6.797 6.797 8.236 -1.439 RESID 52 (D): N 117.329 117.329 118.422 -1.093 RESID 52 (D): HA 4.589 4.589 4.482 0.107 RESID 52 (D): C 177.236 177.236 177.055 0.181 RESID 52 (D): CA 54.550 54.550 55.478 -0.929 RESID 52 (D): CB 40.606 40.606 40.599 0.007 RESID 52 (D): H 8.784 8.784 8.504 0.280 RESID 53 (R): N 118.330 118.330 118.209 0.121 RESID 53 (R): HA 4.496 4.496 4.469 0.027 RESID 53 (R): C 176.062 176.062 176.205 -0.143 RESID 53 (R): CA 55.050 55.050 55.877 -0.827 RESID 53 (R): CB 31.441 31.441 33.545 -2.104 RESID 53 (R): H 7.666 7.666 8.161 -0.495 RESID 54 (G): N 110.510 110.510 107.347 3.163 RESID 54 (G): C 177.680 177.680 172.503 5.177 RESID 54 (G): CA 44.677 44.677 44.162 0.515 RESID 54 (G): H 7.248 7.248 7.962 -0.714 RESID 55 (W): N 123.328 123.328 122.647 0.681 RESID 55 (W): HA 4.919 4.919 4.804 0.115 RESID 55 (W): C 178.873 178.873 177.476 1.397 RESID 55 (W): CA 58.117 58.117 57.771 0.346 RESID 55 (W): CB 29.774 29.774 29.565 0.209 RESID 55 (W): H 8.289 8.289 8.287 0.002 RESID 56 (T): N 114.627 114.627 119.286 -4.659 RESID 56 (T): HA 4.329 4.329 4.337 -0.008 RESID 56 (T): C 175.261 175.261 174.795 0.466 RESID 56 (T): CA 61.698 61.698 61.415 0.283 RESID 56 (T): CB 72.359 72.359 69.793 2.566 RESID 56 (T): H 8.972 8.972 8.655 0.317 RESID 57 (D): N 120.151 120.151 117.739 2.412 RESID 57 (D): HA 4.445 4.445 4.419 0.026 RESID 57 (D): C 175.710 175.710 175.584 0.126 RESID 57 (D): CA 55.377 55.377 53.634 1.743 RESID 57 (D): CB 40.872 40.872 41.956 -1.084 RESID 57 (D): H 8.379 8.379 8.393 -0.014 RESID 58 (E): N 122.449 122.449 119.087 3.362 RESID 58 (E): HA 4.465 4.465 4.539 -0.074 RESID 58 (E): C 176.412 176.412 176.834 -0.422 RESID 58 (E): CA 55.471 55.471 55.562 -0.091 RESID 58 (E): CB 31.058 31.058 30.550 0.508 RESID 58 (E): H 8.581 8.581 8.523 0.059 RESID 59 (C): N 126.725 126.725 127.258 -0.533 RESID 59 (C): HA 4.695 4.695 4.479 0.216 RESID 59 (C): C 173.364 173.364 174.058 -0.694 RESID 59 (C): CA 58.920 58.920 57.799 1.121 RESID 59 (C): CB 29.684 29.684 25.498 4.186 RESID 59 (C): H 8.671 8.671 8.666 0.005 RESID 60 (I): N 126.614 126.614 126.759 -0.145 RESID 60 (I): HA 4.693 4.693 4.334 0.359 RESID 60 (I): C 176.175 176.175 176.729 -0.554 RESID 60 (I): CA 60.776 60.776 60.077 0.699 RESID 60 (I): CB 38.346 38.346 37.387 0.959 RESID 60 (I): H 8.735 8.735 7.993 0.742 RESID 61 (G): N 112.366 112.366 116.705 -4.339 RESID 61 (G): C 171.844 171.844 173.986 -2.142 RESID 61 (G): CA 44.283 44.283 44.396 -0.113 RESID 61 (G): H 8.610 8.610 8.916 -0.306 RESID 62 (E): N 115.030 115.030 119.766 -4.736 RESID 62 (E): HA 4.545 4.545 4.695 -0.150 RESID 62 (E): C 174.927 174.927 174.765 0.162 RESID 62 (E): CA 53.882 53.882 53.791 0.091 RESID 62 (E): CB 30.349 30.349 29.618 0.731 RESID 62 (E): H 8.214 8.214 8.022 0.192 RESID 63 (P): HA 4.864 4.864 4.503 0.361 RESID 63 (P): C 178.286 178.286 176.315 1.971 RESID 63 (P): CA 62.260 62.260 63.456 -1.196 RESID 63 (P): CB 31.267 31.267 31.561 -0.294 RESID 64 (M): N 123.505 123.505 124.587 -1.082 RESID 64 (M): HA 5.530 5.530 4.910 0.620 RESID 64 (M): C 176.337 176.337 174.769 1.568 RESID 64 (M): CA 51.674 51.674 51.599 0.075 RESID 64 (M): CB 37.597 37.597 33.654 3.943 RESID 64 (M): H 9.267 9.267 8.770 0.497 RESID 65 (P): HA 5.086 5.086 4.315 0.771 RESID 65 (P): C 174.862 174.862 175.780 -0.918 RESID 65 (P): CA 63.666 63.666 62.985 0.681 RESID 65 (P): CB 32.527 32.527 31.389 1.138 RESID 66 (S): N 109.598 109.598 111.910 -2.312 RESID 66 (S): HA 4.813 4.813 4.701 0.112 RESID 66 (S): C 173.368 173.368 174.339 -0.971 RESID 66 (S): CA 55.463 55.463 56.641 -1.178 RESID 66 (S): CB 66.775 66.775 65.266 1.509 RESID 66 (S): H 7.165 7.165 7.191 -0.026 RESID 67 (V): N 124.347 124.347 126.090 -1.743 RESID 67 (V): HA 2.830 2.830 3.840 -1.010 RESID 67 (V): C 177.116 177.116 177.474 -0.358 RESID 67 (V): CA 66.829 66.829 66.297 0.532 RESID 67 (V): CB 31.324 31.324 31.746 -0.422 RESID 67 (V): H 8.522 8.522 8.986 -0.464 RESID 68 (K): N 118.639 118.639 118.462 0.177 RESID 68 (K): HA 3.469 3.469 3.928 -0.459 RESID 68 (K): C 178.286 178.286 178.790 -0.504 RESID 68 (K): CA 60.350 60.350 59.981 0.369 RESID 68 (K): CB 32.364 32.364 32.035 0.328 RESID 68 (K): H 8.098 8.098 8.509 -0.411 RESID 69 (K): N 115.388 115.388 117.936 -2.548 RESID 69 (K): HA 4.094 4.094 4.295 -0.201 RESID 69 (K): C 179.694 179.694 178.407 1.287 RESID 69 (K): CA 58.828 58.828 58.310 0.518 RESID 69 (K): CB 32.839 32.839 32.042 0.797 RESID 69 (K): H 7.499 7.499 7.673 -0.174 RESID 70 (A): N 124.226 124.226 124.868 -0.642 RESID 70 (A): HA 4.149 4.149 4.173 -0.024 RESID 70 (A): C 181.217 181.217 179.284 1.933 RESID 70 (A): CA 55.716 55.716 55.326 0.390 RESID 70 (A): CB 20.510 20.510 18.752 1.758 RESID 70 (A): H 8.296 8.296 8.311 -0.015 RESID 71 (K): N 120.522 120.522 118.200 2.322 RESID 71 (K): HA 3.643 3.643 4.017 -0.374 RESID 71 (K): C 177.937 177.937 178.406 -0.469 RESID 71 (K): CA 61.087 61.087 59.782 1.305 RESID 71 (K): CB 32.128 32.128 31.824 0.304 RESID 71 (K): H 8.385 8.385 8.071 0.314 RESID 72 (D): N 119.428 119.428 119.698 -0.270 RESID 72 (D): HA 4.306 4.306 4.400 -0.094 RESID 72 (D): C 177.042 177.042 178.642 -1.600 RESID 72 (D): CA 58.140 58.140 57.420 0.720 RESID 72 (D): CB 40.125 40.125 40.702 -0.577 RESID 72 (D): H 8.029 8.029 7.950 0.079 RESID 73 (S): N 111.435 111.435 115.103 -3.668 RESID 73 (S): HA 4.243 4.243 4.235 0.008 RESID 73 (S): C 177.000 177.000 176.674 0.326 RESID 73 (S): CA 63.579 63.579 61.408 2.171 RESID 73 (S): CB 60.947 60.947 63.213 -2.266 RESID 73 (S): H 7.785 7.785 7.969 -0.184 RESID 74 (A): N 120.363 120.363 123.470 -3.107 RESID 74 (A): HA 3.963 3.963 4.042 -0.079 RESID 74 (A): C 178.170 178.170 179.429 -1.259 RESID 74 (A): CA 55.498 55.498 54.902 0.596 RESID 74 (A): CB 17.911 17.911 18.480 -0.569 RESID 74 (A): H 7.472 7.472 7.725 -0.253 RESID 75 (A): N 118.116 118.116 121.768 -3.652 RESID 75 (A): HA 3.948 3.948 4.099 -0.151 RESID 75 (A): C 179.341 179.341 179.591 -0.250 RESID 75 (A): CA 55.660 55.660 55.180 0.480 RESID 75 (A): CB 18.942 18.942 18.311 0.631 RESID 75 (A): H 8.653 8.653 8.518 0.135 RESID 76 (V): N 115.858 115.858 117.566 -1.708 RESID 76 (V): HA 3.656 3.656 3.649 0.007 RESID 76 (V): C 178.051 178.051 177.908 0.143 RESID 76 (V): CA 66.651 66.651 66.175 0.476 RESID 76 (V): CB 31.847 31.847 31.728 0.119 RESID 76 (V): H 8.124 8.124 7.509 0.615 RESID 77 (L): N 119.881 119.881 118.914 0.967 RESID 77 (L): HA 4.189 4.189 4.477 -0.288 RESID 77 (L): C 179.692 179.692 179.505 0.187 RESID 77 (L): CA 57.584 57.584 56.803 0.781 RESID 77 (L): CB 41.916 41.916 41.874 0.042 RESID 77 (L): H 7.038 7.038 7.611 -0.573 RESID 78 (L): N 122.083 122.083 122.041 0.042 RESID 78 (L): HA 4.528 4.528 4.137 0.391 RESID 78 (L): C 178.601 178.601 178.718 -0.117 RESID 78 (L): CA 57.458 57.458 57.914 -0.456 RESID 78 (L): CB 41.254 41.254 42.019 -0.765 RESID 78 (L): H 7.694 7.694 7.954 -0.260 RESID 79 (L): N 120.548 120.548 118.828 1.720 RESID 79 (L): HA 3.864 3.864 4.026 -0.162 RESID 79 (L): C 178.861 178.861 178.709 0.152 RESID 79 (L): CA 58.477 58.477 58.251 0.226 RESID 79 (L): CB 41.618 41.618 41.409 0.209 RESID 79 (L): H 8.671 8.671 8.396 0.275 RESID 80 (E): N 117.398 117.398 117.801 -0.403 RESID 80 (E): HA 4.059 4.059 4.081 -0.022 RESID 80 (E): C 178.957 178.957 178.646 0.311 RESID 80 (E): CA 59.336 59.336 58.913 0.423 RESID 80 (E): CB 29.381 29.381 29.511 -0.130 RESID 80 (E): H 7.613 7.613 7.432 0.181 RESID 81 (L): N 120.633 120.633 121.091 -0.458 RESID 81 (L): HA 4.160 4.160 4.092 0.068 RESID 81 (L): C 180.162 180.162 179.277 0.885 RESID 81 (L): CA 58.113 58.113 57.940 0.173 RESID 81 (L): CB 42.057 42.057 42.286 -0.229 RESID 81 (L): H 7.656 7.656 7.544 0.112 RESID 82 (L): N 118.949 118.949 118.710 0.239 RESID 82 (L): HA 4.163 4.163 4.229 -0.066 RESID 82 (L): C 178.289 178.289 178.556 -0.267 RESID 82 (L): CA 57.855 57.855 57.048 0.807 RESID 82 (L): CB 42.018 42.018 41.044 0.974 RESID 82 (L): H 8.583 8.583 8.506 0.077 RESID 83 (N): N 116.570 116.570 116.208 0.362 RESID 83 (N): HA 4.729 4.729 4.642 0.087 RESID 83 (N): C 174.784 174.784 175.454 -0.670 RESID 83 (N): CA 53.739 53.739 54.076 -0.337 RESID 83 (N): CB 39.148 39.148 38.797 0.351 RESID 83 (N): H 7.920 7.920 7.711 0.209 RESID 84 (K): N 120.363 120.363 120.433 -0.070 RESID 84 (K): HA 4.404 4.404 4.577 -0.173 RESID 84 (K): C 175.910 175.910 175.282 0.628 RESID 84 (K): CA 56.836 56.836 55.672 1.164 RESID 84 (K): CB 32.999 32.999 32.654 0.345 RESID 84 (K): H 7.593 7.593 7.814 -0.221 N HA C CA CB H RESID 17 (I): 2.451 -0.299 -0.633 0.644 0.024 -0.342 RESID 18 (C): -1.026 -0.433 -0.004 2.660 -1.191 0.003 RESID 19 (L): -3.548 0.024 1.094 0.151 0.115 -0.400 RESID 20 (R): -0.711 -0.045 0.539 0.111 -0.119 -0.470 RESID 21 (K): 0.469 -0.058 -0.360 -0.441 -0.173 0.258 RESID 22 (N): 0.248 -0.059 -0.758 0.204 -0.249 0.056 RESID 23 (W): 0.819 0.211 -1.434 -2.774 1.084 0.968 RESID 24 (P): ----- -0.041 -1.028 -0.328 -1.052 ----- RESID 25 (M): -1.054 0.019 -0.145 0.596 -0.453 -0.166 RESID 26 (P): ----- -0.404 -1.183 0.889 -0.147 ----- RESID 27 (S): 0.657 0.073 -0.011 -1.059 0.442 -0.199 RESID 28 (Y): 1.900 0.486 1.451 -0.368 0.889 0.307 RESID 29 (R): -5.504 -0.138 -1.303 -0.578 1.409 -0.287 RESID 30 (C): ----- -1.829 -0.828 -0.469 -1.723 ----- RESID 31 (V): 8.655 -0.388 -0.324 0.121 0.743 -0.020 RESID 32 (K): -2.524 -0.179 -1.358 0.704 1.338 -0.531 RESID 33 (E): -1.279 0.146 -0.633 -1.623 -0.237 -0.227 RESID 34 (G): -3.054 ----- -0.097 -0.691 ----- -0.001 RESID 35 (G): -1.250 ----- -1.435 -1.335 ----- 0.084 RESID 36 (P): ----- 0.210 0.816 -2.241 0.185 ----- RESID 37 (A): 5.145 -0.450 1.319 3.254 -0.565 1.062 RESID 38 (H): ----- -0.014 0.664 -0.348 1.082 ----- RESID 39 (A): 6.037 -0.048 -2.336 -0.259 -1.298 -0.015 RESID 40 (K): 2.637 -0.300 2.363 1.883 0.660 0.008 RESID 41 (R): 1.535 0.441 -0.935 -1.708 2.644 0.978 RESID 42 (F): -3.026 -0.114 -1.345 2.260 2.483 0.421 RESID 43 (T): -1.908 -0.063 0.844 0.214 0.034 -0.087 RESID 44 (F): 2.221 0.467 0.439 0.627 1.557 1.134 RESID 45 (G): -3.413 ----- 1.269 0.183 ----- 1.551 RESID 46 (V): 0.184 0.666 -3.712 -1.218 2.340 0.864 RESID 47 (R): -0.316 -0.437 -1.028 0.251 1.199 0.084 RESID 48 (V): -4.123 0.362 -0.215 -1.159 -0.114 -0.839 RESID 49 (N): 4.774 -0.703 0.085 -1.060 -3.224 -0.041 RESID 50 (T): -1.976 -0.821 -0.326 -0.158 1.494 -0.952 RESID 51 (S): -6.724 0.179 -0.440 -1.420 -0.070 -1.439 RESID 52 (D): -1.093 0.107 0.181 -0.929 0.007 0.280 RESID 53 (R): 0.121 0.027 -0.143 -0.827 -2.104 -0.495 RESID 54 (G): 3.163 ----- 5.177 0.515 ----- -0.714 RESID 55 (W): 0.681 0.115 1.397 0.346 0.209 0.002 RESID 56 (T): -4.659 -0.008 0.466 0.283 2.566 0.317 RESID 57 (D): 2.412 0.026 0.126 1.743 -1.084 -0.014 RESID 58 (E): 3.362 -0.074 -0.422 -0.091 0.508 0.059 RESID 59 (C): -0.533 0.216 -0.694 1.121 4.186 0.005 RESID 60 (I): -0.145 0.359 -0.554 0.699 0.959 0.742 RESID 61 (G): -4.339 ----- -2.142 -0.113 ----- -0.306 RESID 62 (E): -4.736 -0.150 0.162 0.091 0.731 0.192 RESID 63 (P): ----- 0.361 1.971 -1.196 -0.294 ----- RESID 64 (M): -1.082 0.620 1.568 0.075 3.943 0.497 RESID 65 (P): ----- 0.771 -0.918 0.681 1.138 ----- RESID 66 (S): -2.312 0.112 -0.971 -1.178 1.509 -0.026 RESID 67 (V): -1.743 -1.010 -0.358 0.532 -0.422 -0.464 RESID 68 (K): 0.177 -0.459 -0.504 0.369 0.328 -0.411 RESID 69 (K): -2.548 -0.201 1.287 0.518 0.797 -0.174 RESID 70 (A): -0.642 -0.024 1.933 0.390 1.758 -0.015 RESID 71 (K): 2.322 -0.374 -0.469 1.305 0.304 0.314 RESID 72 (D): -0.270 -0.094 -1.600 0.720 -0.577 0.079 RESID 73 (S): -3.668 0.008 0.326 2.171 -2.266 -0.184 RESID 74 (A): -3.107 -0.079 -1.259 0.596 -0.569 -0.253 RESID 75 (A): -3.652 -0.151 -0.250 0.480 0.631 0.135 RESID 76 (V): -1.708 0.007 0.143 0.476 0.119 0.615 RESID 77 (L): 0.967 -0.288 0.187 0.781 0.042 -0.573 RESID 78 (L): 0.042 0.391 -0.117 -0.456 -0.765 -0.260 RESID 79 (L): 1.720 -0.162 0.152 0.226 0.209 0.275 RESID 80 (E): -0.403 -0.022 0.311 0.423 -0.130 0.181 RESID 81 (L): -0.458 0.068 0.885 0.173 -0.229 0.112 RESID 82 (L): 0.239 -0.066 -0.267 0.807 0.974 0.077 RESID 83 (N): 0.362 0.087 -0.670 -0.337 0.351 0.209 RESID 84 (K): -0.070 -0.173 0.628 1.164 0.345 -0.221 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 62 Average Difference: 0.451 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 74 Average Difference: 0.033 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 69 Average Difference: 0.071 +/- 1.244 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 69 Average Difference: -0.106 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 64 Average Difference: -0.350 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 62 Average Difference: -0.024 +/- 0.513 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 122.577 -3.196 RESID 16 (D): HA 4.340 4.340 4.483 -0.143 RESID 16 (D): C 178.935 178.935 177.624 1.311 RESID 16 (D): CA 57.708 57.708 57.402 0.306 RESID 16 (D): CB 40.681 40.681 40.562 0.119 RESID 16 (D): H 8.320 8.320 8.669 -0.349 RESID 17 (I): N 121.475 121.475 118.579 2.896 RESID 17 (I): HA 3.546 3.546 3.811 -0.265 RESID 17 (I): C 177.116 177.116 177.720 -0.604 RESID 17 (I): CA 65.233 65.233 64.295 0.938 RESID 17 (I): CB 37.701 37.701 37.373 0.327 RESID 17 (I): H 7.793 7.793 8.165 -0.372 RESID 18 (C): N 117.506 117.506 118.895 -1.389 RESID 18 (C): HA 3.942 3.942 4.493 -0.551 RESID 18 (C): C 176.671 176.671 176.731 -0.060 RESID 18 (C): CA 64.624 64.624 62.034 2.590 RESID 18 (C): CB 25.965 25.965 26.937 -0.972 RESID 18 (C): H 7.823 7.823 7.801 0.022 RESID 19 (L): N 118.832 118.832 122.550 -3.718 RESID 19 (L): HA 4.096 4.096 4.155 -0.059 RESID 19 (L): C 180.698 180.698 179.253 1.445 RESID 19 (L): CA 57.937 57.937 57.840 0.097 RESID 19 (L): CB 42.066 42.066 41.885 0.181 RESID 19 (L): H 8.101 8.101 8.391 -0.290 RESID 20 (R): N 119.443 119.443 120.028 -0.585 RESID 20 (R): HA 3.934 3.934 3.975 -0.041 RESID 20 (R): C 178.169 178.169 177.775 0.394 RESID 20 (R): CA 58.875 58.875 58.689 0.186 RESID 20 (R): CB 29.980 29.980 30.160 -0.180 RESID 20 (R): H 7.934 7.934 8.343 -0.409 RESID 21 (K): N 116.636 116.636 116.404 0.232 RESID 21 (K): HA 3.773 3.773 3.874 -0.101 RESID 21 (K): C 175.224 175.224 175.374 -0.150 RESID 21 (K): CA 55.078 55.078 55.078 0.000 RESID 21 (K): CB 30.517 30.517 30.334 0.183 RESID 21 (K): H 7.553 7.553 7.408 0.145 RESID 22 (N): N 114.898 114.898 115.696 -0.798 RESID 22 (N): HA 4.302 4.302 4.338 -0.036 RESID 22 (N): C 174.073 174.073 174.223 -0.150 RESID 22 (N): CA 54.433 54.433 54.334 0.099 RESID 22 (N): CB 37.017 37.017 37.393 -0.376 RESID 22 (N): H 7.640 7.640 7.433 0.207 RESID 23 (W): N 120.563 120.563 118.700 1.863 RESID 23 (W): HA 5.241 5.241 5.115 0.126 RESID 23 (W): C 173.601 173.601 175.073 -1.472 RESID 23 (W): CA 51.820 51.820 53.983 -2.163 RESID 23 (W): CB 29.574 29.574 28.483 1.091 RESID 23 (W): H 8.692 8.692 7.546 1.146 RESID 24 (P): HA 4.459 4.459 4.509 -0.050 RESID 24 (P): C 175.391 175.391 176.400 -1.009 RESID 24 (P): CA 62.098 62.098 62.471 -0.373 RESID 24 (P): CB 31.582 31.582 32.729 -1.147 RESID 25 (M): N 116.562 116.562 117.350 -0.788 RESID 25 (M): HA 4.751 4.751 4.783 -0.032 RESID 25 (M): C 175.240 175.240 174.778 0.462 RESID 25 (M): CA 53.800 53.800 53.319 0.481 RESID 25 (M): CB 30.695 30.695 30.962 -0.267 RESID 25 (M): H 8.201 8.201 8.473 -0.272 RESID 26 (P): HA 4.324 4.324 4.862 -0.538 RESID 26 (P): C 174.890 174.890 175.857 -0.967 RESID 26 (P): CA 63.481 63.481 62.517 0.964 RESID 26 (P): CB 32.725 32.725 32.894 -0.169 RESID 27 (S): N 116.608 116.608 115.923 0.685 RESID 27 (S): HA 4.781 4.781 4.736 0.045 RESID 27 (S): C 173.365 173.365 173.578 -0.213 RESID 27 (S): CA 57.219 57.219 58.236 -1.017 RESID 27 (S): CB 64.227 64.227 63.899 0.328 RESID 27 (S): H 8.555 8.555 8.620 -0.065 RESID 28 (Y): N 125.256 125.256 123.836 1.420 RESID 28 (Y): HA 5.621 5.621 5.138 0.483 RESID 28 (Y): C 176.175 176.175 174.750 1.425 RESID 28 (Y): CA 57.563 57.563 57.718 -0.155 RESID 28 (Y): CB 41.861 41.861 40.807 1.054 RESID 28 (Y): H 8.939 8.939 8.669 0.270 RESID 29 (R): N 120.540 120.540 123.288 -2.748 RESID 29 (R): HA 4.542 4.542 4.808 -0.266 RESID 29 (R): C 173.134 173.134 175.024 -1.890 RESID 29 (R): CA 54.820 54.820 54.544 0.276 RESID 29 (R): CB 34.721 34.721 33.683 1.038 RESID 29 (R): H 9.159 9.159 8.905 0.254 RESID 30 (C): HA 2.897 2.897 4.542 -1.645 RESID 30 (C): C 174.180 174.180 174.854 -0.674 RESID 30 (C): CA 58.719 58.719 60.335 -1.616 RESID 30 (C): CB 26.106 26.106 27.768 -1.662 RESID 31 (V): N 132.259 132.259 127.598 4.661 RESID 31 (V): HA 3.651 3.651 4.174 -0.523 RESID 31 (V): C 175.711 175.711 175.598 0.113 RESID 31 (V): CA 64.086 64.086 64.080 0.006 RESID 31 (V): CB 32.512 32.512 32.407 0.104 RESID 31 (V): H 8.659 8.659 8.665 -0.006 RESID 32 (K): N 118.630 118.630 120.465 -1.835 RESID 32 (K): HA 4.360 4.360 4.588 -0.228 RESID 32 (K): C 173.015 173.015 174.195 -1.180 RESID 32 (K): CA 56.402 56.402 55.620 0.782 RESID 32 (K): CB 36.004 36.004 35.050 0.954 RESID 32 (K): H 7.673 7.673 8.399 -0.726 RESID 33 (E): N 125.800 125.800 126.316 -0.516 RESID 33 (E): HA 4.853 4.853 4.716 0.137 RESID 33 (E): C 175.060 175.060 175.844 -0.784 RESID 33 (E): CA 54.564 54.564 55.969 -1.405 RESID 33 (E): CB 32.137 32.137 32.787 -0.650 RESID 33 (E): H 8.431 8.431 8.688 -0.257 RESID 34 (G): N 111.079 111.079 113.342 -2.263 RESID 34 (G): C 172.318 172.318 172.780 -0.462 RESID 34 (G): CA 44.641 44.641 45.182 -0.541 RESID 34 (G): H 8.345 8.345 8.416 -0.071 RESID 35 (G): N 107.395 107.395 107.312 0.083 RESID 35 (G): C 171.757 171.757 173.059 -1.302 RESID 35 (G): CA 43.737 43.737 44.815 -1.078 RESID 35 (G): H 8.184 8.184 7.938 0.246 RESID 36 (P): HA 4.476 4.476 4.266 0.210 RESID 36 (P): C 177.171 177.171 176.412 0.759 RESID 36 (P): CA 62.263 62.263 64.486 -2.223 RESID 36 (P): CB 32.261 32.261 32.009 0.252 RESID 37 (A): N 120.595 120.595 115.468 5.127 RESID 37 (A): HA 3.823 3.823 4.241 -0.418 RESID 37 (A): C 178.547 178.547 176.809 1.738 RESID 37 (A): CA 55.493 55.493 52.071 3.422 RESID 37 (A): CB 18.551 18.551 18.986 -0.435 RESID 37 (A): H 8.580 8.580 7.466 1.114 RESID 38 (H): HA 4.615 4.615 4.636 -0.021 RESID 38 (H): C 174.890 174.890 174.362 0.528 RESID 38 (H): CA 55.861 55.861 56.094 -0.233 RESID 38 (H): CB 30.360 30.360 29.268 1.092 RESID 39 (A): N 128.271 128.271 123.147 5.124 RESID 39 (A): HA 4.474 4.474 4.550 -0.076 RESID 39 (A): C 174.351 174.351 176.808 -2.457 RESID 39 (A): CA 51.316 51.316 51.495 -0.179 RESID 39 (A): CB 18.111 18.111 19.348 -1.237 RESID 39 (A): H 7.697 7.697 7.677 0.020 RESID 40 (K): N 121.927 121.927 119.285 2.642 RESID 40 (K): HA 4.118 4.118 4.246 -0.128 RESID 40 (K): C 177.551 177.551 175.356 2.195 RESID 40 (K): CA 56.144 56.144 54.773 1.371 RESID 40 (K): CB 33.072 33.072 32.293 0.779 RESID 40 (K): H 7.990 7.990 8.374 -0.384 RESID 41 (R): N 119.572 119.572 119.100 0.472 RESID 41 (R): HA 4.638 4.638 4.011 0.627 RESID 41 (R): C 174.770 174.770 175.625 -0.855 RESID 41 (R): CA 53.478 53.478 55.831 -2.353 RESID 41 (R): CB 33.390 33.390 30.704 2.686 RESID 41 (R): H 8.296 8.296 7.581 0.715 RESID 42 (F): N 120.381 120.381 124.317 -3.936 RESID 42 (F): HA 5.047 5.047 5.256 -0.209 RESID 42 (F): C 174.407 174.407 175.839 -1.432 RESID 42 (F): CA 57.026 57.026 55.246 1.780 RESID 42 (F): CB 43.129 43.129 40.943 2.186 RESID 42 (F): H 9.339 9.339 8.909 0.430 RESID 43 (T): N 117.999 117.999 118.503 -0.504 RESID 43 (T): HA 4.704 4.704 4.841 -0.137 RESID 43 (T): C 173.713 173.713 173.065 0.648 RESID 43 (T): CA 62.117 62.117 61.857 0.260 RESID 43 (T): CB 70.104 70.104 71.045 -0.941 RESID 43 (T): H 8.949 8.949 9.126 -0.177 RESID 44 (F): N 129.592 129.592 126.839 2.753 RESID 44 (F): HA 5.395 5.395 5.003 0.392 RESID 44 (F): C 173.221 173.221 172.849 0.372 RESID 44 (F): CA 56.423 56.423 55.887 0.536 RESID 44 (F): CB 43.917 43.917 42.694 1.223 RESID 44 (F): H 10.048 10.048 8.823 1.225 RESID 45 (G): N 105.921 105.921 108.595 -2.674 RESID 45 (G): C 172.774 172.774 171.606 1.168 RESID 45 (G): CA 43.538 43.538 43.376 0.162 RESID 45 (G): H 9.290 9.290 7.722 1.568 RESID 46 (V): N 121.311 121.311 120.278 1.033 RESID 46 (V): HA 5.350 5.350 4.553 0.797 RESID 46 (V): C 171.140 171.140 174.785 -3.645 RESID 46 (V): CA 58.832 58.832 60.136 -1.304 RESID 46 (V): CB 36.387 36.387 34.039 2.348 RESID 46 (V): H 8.906 8.906 7.745 1.161 RESID 47 (R): N 122.102 122.102 122.536 -0.434 RESID 47 (R): HA 4.571 4.571 4.906 -0.335 RESID 47 (R): C 173.683 173.683 174.653 -0.970 RESID 47 (R): CA 54.958 54.958 54.647 0.312 RESID 47 (R): CB 35.716 35.716 34.014 1.702 RESID 47 (R): H 8.008 8.008 7.947 0.061 RESID 48 (V): N 117.391 117.391 121.682 -4.291 RESID 48 (V): HA 4.787 4.787 4.453 0.334 RESID 48 (V): C 172.777 172.777 173.258 -0.481 RESID 48 (V): CA 59.970 59.970 60.282 -0.312 RESID 48 (V): CB 36.312 36.312 36.162 0.150 RESID 48 (V): H 8.103 8.103 9.085 -0.982 RESID 49 (N): N 127.065 127.065 122.556 4.509 RESID 49 (N): HA 3.536 3.536 4.319 -0.783 RESID 49 (N): C 174.221 174.221 173.933 0.288 RESID 49 (N): CA 50.607 50.607 51.358 -0.751 RESID 49 (N): CB 34.742 34.742 38.244 -3.502 RESID 49 (N): H 8.543 8.543 8.563 -0.020 RESID 50 (T): N 114.402 114.402 115.729 -1.327 RESID 50 (T): HA 2.159 2.159 2.993 -0.834 RESID 50 (T): C 175.168 175.168 175.682 -0.514 RESID 50 (T): CA 61.126 61.126 61.314 -0.188 RESID 50 (T): CB 69.987 69.987 68.763 1.224 RESID 50 (T): H 6.801 6.801 7.800 -0.999 RESID 51 (S): N 114.587 114.587 120.996 -6.409 RESID 51 (S): HA 4.105 4.105 3.993 0.112 RESID 51 (S): C 174.760 174.760 174.904 -0.144 RESID 51 (S): CA 59.958 59.958 61.291 -1.333 RESID 51 (S): CB 63.115 63.115 63.153 -0.038 RESID 51 (S): H 6.797 6.797 8.575 -1.778 RESID 52 (D): N 117.329 117.329 117.638 -0.309 RESID 52 (D): HA 4.589 4.589 4.629 -0.040 RESID 52 (D): C 177.236 177.236 176.598 0.638 RESID 52 (D): CA 54.550 54.550 54.453 0.097 RESID 52 (D): CB 40.606 40.606 40.997 -0.391 RESID 52 (D): H 8.784 8.784 8.082 0.702 RESID 53 (R): N 118.330 118.330 120.230 -1.900 RESID 53 (R): HA 4.496 4.496 4.428 0.068 RESID 53 (R): C 176.062 176.062 176.016 0.046 RESID 53 (R): CA 55.050 55.050 55.630 -0.580 RESID 53 (R): CB 31.441 31.441 33.257 -1.816 RESID 53 (R): H 7.666 7.666 7.829 -0.163 RESID 54 (G): N 110.510 110.510 106.856 3.654 RESID 54 (G): C 177.680 177.680 172.970 4.710 RESID 54 (G): CA 44.677 44.677 44.186 0.491 RESID 54 (G): H 7.248 7.248 7.686 -0.438 RESID 55 (W): N 123.328 123.328 122.993 0.335 RESID 55 (W): HA 4.919 4.919 4.763 0.156 RESID 55 (W): C 178.873 178.873 177.628 1.245 RESID 55 (W): CA 58.117 58.117 57.737 0.380 RESID 55 (W): CB 29.774 29.774 29.446 0.328 RESID 55 (W): H 8.289 8.289 8.418 -0.129 RESID 56 (T): N 114.627 114.627 116.156 -1.529 RESID 56 (T): HA 4.329 4.329 4.373 -0.044 RESID 56 (T): C 175.261 175.261 174.203 1.058 RESID 56 (T): CA 61.698 61.698 60.936 0.762 RESID 56 (T): CB 72.359 72.359 70.265 2.094 RESID 56 (T): H 8.972 8.972 8.801 0.171 RESID 57 (D): N 120.151 120.151 120.701 -0.550 RESID 57 (D): HA 4.445 4.445 4.505 -0.060 RESID 57 (D): C 175.710 175.710 176.087 -0.377 RESID 57 (D): CA 55.377 55.377 55.613 -0.236 RESID 57 (D): CB 40.872 40.872 41.569 -0.697 RESID 57 (D): H 8.379 8.379 8.544 -0.165 RESID 58 (E): N 122.449 122.449 124.123 -1.674 RESID 58 (E): HA 4.465 4.465 4.529 -0.064 RESID 58 (E): C 176.412 176.412 176.650 -0.238 RESID 58 (E): CA 55.471 55.471 56.645 -1.174 RESID 58 (E): CB 31.058 31.058 29.798 1.260 RESID 58 (E): H 8.581 8.581 8.602 -0.021 RESID 59 (C): N 126.725 126.725 127.865 -1.140 RESID 59 (C): HA 4.695 4.695 4.449 0.246 RESID 59 (C): C 173.364 173.364 174.225 -0.861 RESID 59 (C): CA 58.920 58.920 57.784 1.136 RESID 59 (C): CB 29.684 29.684 25.927 3.757 RESID 59 (C): H 8.671 8.671 8.486 0.185 RESID 60 (I): N 126.614 126.614 126.797 -0.183 RESID 60 (I): HA 4.693 4.693 4.142 0.551 RESID 60 (I): C 176.175 176.175 176.693 -0.518 RESID 60 (I): CA 60.776 60.776 60.471 0.305 RESID 60 (I): CB 38.346 38.346 37.157 1.189 RESID 60 (I): H 8.735 8.735 7.875 0.860 RESID 61 (G): N 112.366 112.366 116.887 -4.521 RESID 61 (G): C 171.844 171.844 173.588 -1.744 RESID 61 (G): CA 44.283 44.283 44.142 0.140 RESID 61 (G): H 8.610 8.610 8.844 -0.234 RESID 62 (E): N 115.030 115.030 119.988 -4.958 RESID 62 (E): HA 4.545 4.545 4.575 -0.030 RESID 62 (E): C 174.927 174.927 174.627 0.300 RESID 62 (E): CA 53.882 53.882 54.005 -0.123 RESID 62 (E): CB 30.349 30.349 30.004 0.345 RESID 62 (E): H 8.214 8.214 8.069 0.145 RESID 63 (P): HA 4.864 4.864 4.525 0.339 RESID 63 (P): C 178.286 178.286 175.602 2.684 RESID 63 (P): CA 62.260 62.260 63.461 -1.201 RESID 63 (P): CB 31.267 31.267 31.475 -0.208 RESID 64 (M): N 123.505 123.505 123.979 -0.474 RESID 64 (M): HA 5.530 5.530 4.941 0.589 RESID 64 (M): C 176.337 176.337 174.673 1.664 RESID 64 (M): CA 51.674 51.674 51.530 0.144 RESID 64 (M): CB 37.597 37.597 33.689 3.908 RESID 64 (M): H 9.267 9.267 9.062 0.205 RESID 65 (P): HA 5.086 5.086 4.411 0.675 RESID 65 (P): C 174.862 174.862 175.915 -1.053 RESID 65 (P): CA 63.666 63.666 63.401 0.265 RESID 65 (P): CB 32.527 32.527 31.595 0.932 RESID 66 (S): N 109.598 109.598 112.181 -2.583 RESID 66 (S): HA 4.813 4.813 4.789 0.024 RESID 66 (S): C 173.368 173.368 175.039 -1.671 RESID 66 (S): CA 55.463 55.463 55.776 -0.313 RESID 66 (S): CB 66.775 66.775 65.407 1.368 RESID 66 (S): H 7.165 7.165 7.244 -0.079 RESID 67 (V): N 124.347 124.347 124.641 -0.294 RESID 67 (V): HA 2.830 2.830 3.939 -1.109 RESID 67 (V): C 177.116 177.116 176.913 0.203 RESID 67 (V): CA 66.829 66.829 65.139 1.690 RESID 67 (V): CB 31.324 31.324 31.690 -0.366 RESID 67 (V): H 8.522 8.522 8.912 -0.390 RESID 68 (K): N 118.639 118.639 120.208 -1.569 RESID 68 (K): HA 3.469 3.469 4.047 -0.578 RESID 68 (K): C 178.286 178.286 178.777 -0.491 RESID 68 (K): CA 60.350 60.350 59.611 0.738 RESID 68 (K): CB 32.364 32.364 32.206 0.158 RESID 68 (K): H 8.098 8.098 7.686 0.412 RESID 69 (K): N 115.388 115.388 119.206 -3.818 RESID 69 (K): HA 4.094 4.094 4.225 -0.131 RESID 69 (K): C 179.694 179.694 178.893 0.801 RESID 69 (K): CA 58.828 58.828 58.951 -0.123 RESID 69 (K): CB 32.839 32.839 32.345 0.494 RESID 69 (K): H 7.499 7.499 7.627 -0.128 RESID 70 (A): N 124.226 124.226 124.002 0.224 RESID 70 (A): HA 4.149 4.149 4.202 -0.053 RESID 70 (A): C 181.217 181.217 179.580 1.637 RESID 70 (A): CA 55.716 55.716 55.391 0.325 RESID 70 (A): CB 20.510 20.510 18.546 1.964 RESID 70 (A): H 8.296 8.296 8.013 0.283 RESID 71 (K): N 120.522 120.522 118.601 1.921 RESID 71 (K): HA 3.643 3.643 4.106 -0.463 RESID 71 (K): C 177.937 177.937 179.130 -1.193 RESID 71 (K): CA 61.087 61.087 60.333 0.754 RESID 71 (K): CB 32.128 32.128 32.004 0.124 RESID 71 (K): H 8.385 8.385 7.539 0.846 RESID 72 (D): N 119.428 119.428 119.637 -0.209 RESID 72 (D): HA 4.306 4.306 4.455 -0.149 RESID 72 (D): C 177.042 177.042 178.972 -1.930 RESID 72 (D): CA 58.140 58.140 57.609 0.531 RESID 72 (D): CB 40.125 40.125 40.617 -0.492 RESID 72 (D): H 8.029 8.029 8.068 -0.039 RESID 73 (S): N 111.435 111.435 115.451 -4.016 RESID 73 (S): HA 4.243 4.243 4.192 0.051 RESID 73 (S): C 177.000 177.000 176.581 0.419 RESID 73 (S): CA 63.579 63.579 61.827 1.752 RESID 73 (S): CB 60.947 60.947 62.998 -2.051 RESID 73 (S): H 7.785 7.785 8.411 -0.626 RESID 74 (A): N 120.363 120.363 124.954 -4.591 RESID 74 (A): HA 3.963 3.963 3.999 -0.036 RESID 74 (A): C 178.170 178.170 179.362 -1.192 RESID 74 (A): CA 55.498 55.498 54.890 0.608 RESID 74 (A): CB 17.911 17.911 18.387 -0.476 RESID 74 (A): H 7.472 7.472 7.832 -0.360 RESID 75 (A): N 118.116 118.116 121.501 -3.385 RESID 75 (A): HA 3.948 3.948 4.059 -0.111 RESID 75 (A): C 179.341 179.341 179.542 -0.201 RESID 75 (A): CA 55.660 55.660 55.260 0.400 RESID 75 (A): CB 18.942 18.942 18.401 0.540 RESID 75 (A): H 8.653 8.653 8.598 0.055 RESID 76 (V): N 115.858 115.858 117.636 -1.778 RESID 76 (V): HA 3.656 3.656 3.777 -0.121 RESID 76 (V): C 178.051 178.051 178.051 0.000 RESID 76 (V): CA 66.651 66.651 66.644 0.007 RESID 76 (V): CB 31.847 31.847 31.121 0.726 RESID 76 (V): H 8.124 8.124 7.895 0.229 RESID 77 (L): N 119.881 119.881 118.901 0.980 RESID 77 (L): HA 4.189 4.189 4.114 0.075 RESID 77 (L): C 179.692 179.692 179.293 0.399 RESID 77 (L): CA 57.584 57.584 57.098 0.486 RESID 77 (L): CB 41.916 41.916 41.589 0.327 RESID 77 (L): H 7.038 7.038 7.433 -0.395 RESID 78 (L): N 122.083 122.083 122.306 -0.223 RESID 78 (L): HA 4.528 4.528 4.149 0.379 RESID 78 (L): C 178.601 178.601 178.698 -0.097 RESID 78 (L): CA 57.458 57.458 57.972 -0.514 RESID 78 (L): CB 41.254 41.254 42.018 -0.764 RESID 78 (L): H 7.694 7.694 8.172 -0.478 RESID 79 (L): N 120.548 120.548 118.713 1.835 RESID 79 (L): HA 3.864 3.864 4.005 -0.141 RESID 79 (L): C 178.861 178.861 179.028 -0.167 RESID 79 (L): CA 58.477 58.477 58.328 0.149 RESID 79 (L): CB 41.618 41.618 41.519 0.099 RESID 79 (L): H 8.671 8.671 8.587 0.084 RESID 80 (E): N 117.398 117.398 118.230 -0.832 RESID 80 (E): HA 4.059 4.059 4.077 -0.018 RESID 80 (E): C 178.957 178.957 177.992 0.965 RESID 80 (E): CA 59.336 59.336 58.577 0.759 RESID 80 (E): CB 29.381 29.381 29.203 0.178 RESID 80 (E): H 7.613 7.613 7.696 -0.083 RESID 81 (L): N 120.633 120.633 120.488 0.145 RESID 81 (L): HA 4.160 4.160 4.109 0.051 RESID 81 (L): C 180.162 180.162 179.198 0.964 RESID 81 (L): CA 58.113 58.113 57.658 0.455 RESID 81 (L): CB 42.057 42.057 42.419 -0.362 RESID 81 (L): H 7.656 7.656 7.418 0.238 RESID 82 (L): N 118.949 118.949 119.636 -0.687 RESID 82 (L): HA 4.163 4.163 4.171 -0.008 RESID 82 (L): C 178.289 178.289 178.616 -0.327 RESID 82 (L): CA 57.855 57.855 57.586 0.269 RESID 82 (L): CB 42.018 42.018 41.086 0.932 RESID 82 (L): H 8.583 8.583 8.755 -0.172 RESID 83 (N): N 116.570 116.570 116.603 -0.033 RESID 83 (N): HA 4.729 4.729 4.705 0.024 RESID 83 (N): C 174.784 174.784 175.247 -0.463 RESID 83 (N): CA 53.739 53.739 53.824 -0.085 RESID 83 (N): CB 39.148 39.148 38.664 0.484 RESID 83 (N): H 7.920 7.920 7.889 0.031 RESID 84 (K): N 120.363 120.363 120.135 0.228 RESID 84 (K): HA 4.404 4.404 4.618 -0.214 RESID 84 (K): C 175.910 175.910 175.589 0.321 RESID 84 (K): CA 56.836 56.836 55.192 1.644 RESID 84 (K): CB 32.999 32.999 32.945 0.054 RESID 84 (K): H 7.593 7.593 7.547 0.046 N HA C CA CB H RESID 17 (I): 2.896 -0.265 -0.604 0.938 0.327 -0.372 RESID 18 (C): -1.389 -0.551 -0.060 2.590 -0.972 0.022 RESID 19 (L): -3.718 -0.059 1.445 0.097 0.181 -0.290 RESID 20 (R): -0.585 -0.041 0.394 0.186 -0.180 -0.409 RESID 21 (K): 0.232 -0.101 -0.150 0.000 0.183 0.145 RESID 22 (N): -0.798 -0.036 -0.150 0.099 -0.376 0.207 RESID 23 (W): 1.863 0.126 -1.472 -2.163 1.091 1.146 RESID 24 (P): ----- -0.050 -1.009 -0.373 -1.147 ----- RESID 25 (M): -0.788 -0.032 0.462 0.481 -0.267 -0.272 RESID 26 (P): ----- -0.538 -0.967 0.964 -0.169 ----- RESID 27 (S): 0.685 0.045 -0.213 -1.017 0.328 -0.065 RESID 28 (Y): 1.420 0.483 1.425 -0.155 1.054 0.270 RESID 29 (R): -2.748 -0.266 -1.890 0.276 1.038 0.254 RESID 30 (C): ----- -1.645 -0.674 -1.616 -1.662 ----- RESID 31 (V): 4.661 -0.523 0.113 0.006 0.104 -0.006 RESID 32 (K): -1.835 -0.228 -1.180 0.782 0.954 -0.726 RESID 33 (E): -0.516 0.137 -0.784 -1.405 -0.650 -0.257 RESID 34 (G): -2.263 ----- -0.462 -0.541 ----- -0.071 RESID 35 (G): 0.083 ----- -1.302 -1.078 ----- 0.246 RESID 36 (P): ----- 0.210 0.759 -2.223 0.252 ----- RESID 37 (A): 5.127 -0.418 1.738 3.422 -0.435 1.114 RESID 38 (H): ----- -0.021 0.528 -0.233 1.092 ----- RESID 39 (A): 5.124 -0.076 -2.457 -0.179 -1.237 0.020 RESID 40 (K): 2.642 -0.128 2.195 1.371 0.779 -0.384 RESID 41 (R): 0.472 0.627 -0.855 -2.353 2.686 0.715 RESID 42 (F): -3.936 -0.209 -1.432 1.780 2.186 0.430 RESID 43 (T): -0.504 -0.137 0.648 0.260 -0.941 -0.177 RESID 44 (F): 2.753 0.392 0.372 0.536 1.223 1.225 RESID 45 (G): -2.674 ----- 1.168 0.162 ----- 1.568 RESID 46 (V): 1.033 0.797 -3.645 -1.304 2.348 1.161 RESID 47 (R): -0.434 -0.335 -0.970 0.312 1.702 0.061 RESID 48 (V): -4.291 0.334 -0.481 -0.312 0.150 -0.982 RESID 49 (N): 4.509 -0.783 0.288 -0.751 -3.502 -0.020 RESID 50 (T): -1.327 -0.834 -0.514 -0.188 1.224 -0.999 RESID 51 (S): -6.409 0.112 -0.144 -1.333 -0.038 -1.778 RESID 52 (D): -0.309 -0.040 0.638 0.097 -0.391 0.702 RESID 53 (R): -1.900 0.068 0.046 -0.580 -1.816 -0.163 RESID 54 (G): 3.654 ----- 4.710 0.491 ----- -0.438 RESID 55 (W): 0.335 0.156 1.245 0.380 0.328 -0.129 RESID 56 (T): -1.529 -0.044 1.058 0.762 2.094 0.171 RESID 57 (D): -0.550 -0.060 -0.377 -0.236 -0.697 -0.165 RESID 58 (E): -1.674 -0.064 -0.238 -1.174 1.260 -0.021 RESID 59 (C): -1.140 0.246 -0.861 1.136 3.757 0.185 RESID 60 (I): -0.183 0.551 -0.518 0.305 1.189 0.860 RESID 61 (G): -4.521 ----- -1.744 0.140 ----- -0.234 RESID 62 (E): -4.958 -0.030 0.300 -0.123 0.345 0.145 RESID 63 (P): ----- 0.339 2.684 -1.201 -0.208 ----- RESID 64 (M): -0.474 0.589 1.664 0.144 3.908 0.205 RESID 65 (P): ----- 0.675 -1.053 0.265 0.932 ----- RESID 66 (S): -2.583 0.024 -1.671 -0.313 1.368 -0.079 RESID 67 (V): -0.294 -1.109 0.203 1.690 -0.366 -0.390 RESID 68 (K): -1.569 -0.578 -0.491 0.738 0.158 0.412 RESID 69 (K): -3.818 -0.131 0.801 -0.123 0.494 -0.128 RESID 70 (A): 0.224 -0.053 1.637 0.325 1.964 0.283 RESID 71 (K): 1.921 -0.463 -1.193 0.754 0.124 0.846 RESID 72 (D): -0.209 -0.149 -1.930 0.531 -0.492 -0.039 RESID 73 (S): -4.016 0.051 0.419 1.752 -2.051 -0.626 RESID 74 (A): -4.591 -0.036 -1.192 0.608 -0.476 -0.360 RESID 75 (A): -3.385 -0.111 -0.201 0.400 0.540 0.055 RESID 76 (V): -1.778 -0.121 0.000 0.007 0.726 0.229 RESID 77 (L): 0.980 0.075 0.399 0.486 0.327 -0.395 RESID 78 (L): -0.223 0.379 -0.097 -0.514 -0.764 -0.478 RESID 79 (L): 1.835 -0.141 -0.167 0.149 0.099 0.084 RESID 80 (E): -0.832 -0.018 0.965 0.759 0.178 -0.083 RESID 81 (L): 0.145 0.051 0.964 0.455 -0.362 0.238 RESID 82 (L): -0.687 -0.008 -0.327 0.269 0.932 -0.172 RESID 83 (N): -0.033 0.024 -0.463 -0.085 0.484 0.031 RESID 84 (K): 0.228 -0.214 0.321 1.644 0.054 0.046 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 62 Average Difference: 0.578 +/- 2.517 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 74 Average Difference: 0.039 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 69 Average Difference: 0.044 +/- 1.267 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 69 Average Difference: -0.105 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 64 Average Difference: -0.329 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 62 Average Difference: -0.033 +/- 0.560 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 121.672 -2.291 RESID 16 (D): HA 4.340 4.340 4.484 -0.144 RESID 16 (D): C 178.935 178.935 178.065 0.870 RESID 16 (D): CA 57.708 57.708 57.577 0.131 RESID 16 (D): CB 40.681 40.681 40.485 0.196 RESID 16 (D): H 8.320 8.320 8.819 -0.499 RESID 17 (I): N 121.475 121.475 119.159 2.316 RESID 17 (I): HA 3.546 3.546 3.780 -0.234 RESID 17 (I): C 177.116 177.116 177.778 -0.662 RESID 17 (I): CA 65.233 65.233 64.306 0.927 RESID 17 (I): CB 37.701 37.701 37.319 0.382 RESID 17 (I): H 7.793 7.793 8.207 -0.414 RESID 18 (C): N 117.506 117.506 118.625 -1.119 RESID 18 (C): HA 3.942 3.942 4.439 -0.497 RESID 18 (C): C 176.671 176.671 176.729 -0.058 RESID 18 (C): CA 64.624 64.624 61.834 2.790 RESID 18 (C): CB 25.965 25.965 27.089 -1.124 RESID 18 (C): H 7.823 7.823 7.711 0.112 RESID 19 (L): N 118.832 118.832 122.771 -3.939 RESID 19 (L): HA 4.096 4.096 4.155 -0.059 RESID 19 (L): C 180.698 180.698 179.380 1.318 RESID 19 (L): CA 57.937 57.937 57.859 0.077 RESID 19 (L): CB 42.066 42.066 41.901 0.166 RESID 19 (L): H 8.101 8.101 8.456 -0.355 RESID 20 (R): N 119.443 119.443 120.294 -0.851 RESID 20 (R): HA 3.934 3.934 3.947 -0.013 RESID 20 (R): C 178.169 178.169 177.794 0.375 RESID 20 (R): CA 58.875 58.875 58.880 -0.005 RESID 20 (R): CB 29.980 29.980 30.100 -0.120 RESID 20 (R): H 7.934 7.934 8.566 -0.632 RESID 21 (K): N 116.636 116.636 116.203 0.433 RESID 21 (K): HA 3.773 3.773 3.847 -0.074 RESID 21 (K): C 175.224 175.224 175.719 -0.495 RESID 21 (K): CA 55.078 55.078 55.230 -0.152 RESID 21 (K): CB 30.517 30.517 30.912 -0.395 RESID 21 (K): H 7.553 7.553 7.338 0.215 RESID 22 (N): N 114.898 114.898 114.338 0.560 RESID 22 (N): HA 4.302 4.302 4.447 -0.145 RESID 22 (N): C 174.073 174.073 174.728 -0.655 RESID 22 (N): CA 54.433 54.433 54.316 0.117 RESID 22 (N): CB 37.017 37.017 37.518 -0.501 RESID 22 (N): H 7.640 7.640 7.752 -0.112 RESID 23 (W): N 120.563 120.563 119.858 0.705 RESID 23 (W): HA 5.241 5.241 5.045 0.196 RESID 23 (W): C 173.601 173.601 175.235 -1.634 RESID 23 (W): CA 51.820 51.820 54.717 -2.897 RESID 23 (W): CB 29.574 29.574 28.395 1.179 RESID 23 (W): H 8.692 8.692 7.724 0.968 RESID 24 (P): HA 4.459 4.459 4.498 -0.039 RESID 24 (P): C 175.391 175.391 176.332 -0.941 RESID 24 (P): CA 62.098 62.098 62.551 -0.453 RESID 24 (P): CB 31.582 31.582 32.721 -1.139 RESID 25 (M): N 116.562 116.562 117.340 -0.778 RESID 25 (M): HA 4.751 4.751 4.780 -0.029 RESID 25 (M): C 175.240 175.240 174.990 0.250 RESID 25 (M): CA 53.800 53.800 53.244 0.556 RESID 25 (M): CB 30.695 30.695 30.889 -0.194 RESID 25 (M): H 8.201 8.201 8.436 -0.235 RESID 26 (P): HA 4.324 4.324 4.682 -0.358 RESID 26 (P): C 174.890 174.890 176.170 -1.280 RESID 26 (P): CA 63.481 63.481 62.558 0.923 RESID 26 (P): CB 32.725 32.725 32.710 0.015 RESID 27 (S): N 116.608 116.608 115.783 0.825 RESID 27 (S): HA 4.781 4.781 4.682 0.099 RESID 27 (S): C 173.365 173.365 173.473 -0.108 RESID 27 (S): CA 57.219 57.219 58.376 -1.157 RESID 27 (S): CB 64.227 64.227 63.948 0.279 RESID 27 (S): H 8.555 8.555 8.543 0.012 RESID 28 (Y): N 125.256 125.256 122.603 2.653 RESID 28 (Y): HA 5.621 5.621 5.086 0.535 RESID 28 (Y): C 176.175 176.175 174.682 1.493 RESID 28 (Y): CA 57.563 57.563 57.898 -0.335 RESID 28 (Y): CB 41.861 41.861 40.951 0.910 RESID 28 (Y): H 8.939 8.939 8.565 0.374 RESID 29 (R): N 120.540 120.540 125.524 -4.984 RESID 29 (R): HA 4.542 4.542 4.585 -0.043 RESID 29 (R): C 173.134 173.134 174.630 -1.496 RESID 29 (R): CA 54.820 54.820 55.603 -0.783 RESID 29 (R): CB 34.721 34.721 34.193 0.528 RESID 29 (R): H 9.159 9.159 9.369 -0.210 RESID 30 (C): HA 2.897 2.897 4.656 -1.759 RESID 30 (C): C 174.180 174.180 175.572 -1.392 RESID 30 (C): CA 58.719 58.719 60.685 -1.966 RESID 30 (C): CB 26.106 26.106 28.104 -1.998 RESID 31 (V): N 132.259 132.259 122.814 9.445 RESID 31 (V): HA 3.651 3.651 4.156 -0.505 RESID 31 (V): C 175.711 175.711 175.812 -0.101 RESID 31 (V): CA 64.086 64.086 63.464 0.622 RESID 31 (V): CB 32.512 32.512 32.276 0.236 RESID 31 (V): H 8.659 8.659 8.445 0.214 RESID 32 (K): N 118.630 118.630 121.272 -2.642 RESID 32 (K): HA 4.360 4.360 4.586 -0.226 RESID 32 (K): C 173.015 173.015 174.466 -1.451 RESID 32 (K): CA 56.402 56.402 55.686 0.716 RESID 32 (K): CB 36.004 36.004 35.319 0.685 RESID 32 (K): H 7.673 7.673 8.195 -0.522 RESID 33 (E): N 125.800 125.800 126.064 -0.264 RESID 33 (E): HA 4.853 4.853 4.679 0.174 RESID 33 (E): C 175.060 175.060 175.473 -0.413 RESID 33 (E): CA 54.564 54.564 55.544 -0.980 RESID 33 (E): CB 32.137 32.137 32.291 -0.154 RESID 33 (E): H 8.431 8.431 8.660 -0.229 RESID 34 (G): N 111.079 111.079 113.127 -2.048 RESID 34 (G): C 172.318 172.318 173.479 -1.161 RESID 34 (G): CA 44.641 44.641 45.261 -0.620 RESID 34 (G): H 8.345 8.345 9.072 -0.727 RESID 35 (G): N 107.395 107.395 106.653 0.742 RESID 35 (G): C 171.757 171.757 171.694 0.063 RESID 35 (G): CA 43.737 43.737 44.518 -0.781 RESID 35 (G): H 8.184 8.184 8.161 0.023 RESID 36 (P): HA 4.476 4.476 4.492 -0.016 RESID 36 (P): C 177.171 177.171 177.295 -0.124 RESID 36 (P): CA 62.263 62.263 62.227 0.036 RESID 36 (P): CB 32.261 32.261 31.766 0.495 RESID 37 (A): N 120.595 120.595 124.491 -3.896 RESID 37 (A): HA 3.823 3.823 3.980 -0.157 RESID 37 (A): C 178.547 178.547 179.027 -0.480 RESID 37 (A): CA 55.493 55.493 54.919 0.574 RESID 37 (A): CB 18.551 18.551 18.465 0.086 RESID 37 (A): H 8.580 8.580 8.512 0.068 RESID 38 (H): HA 4.615 4.615 4.452 0.163 RESID 38 (H): C 174.890 174.890 175.045 -0.155 RESID 38 (H): CA 55.861 55.861 57.062 -1.201 RESID 38 (H): CB 30.360 30.360 29.639 0.721 RESID 39 (A): N 128.271 128.271 122.119 6.152 RESID 39 (A): HA 4.474 4.474 4.505 -0.031 RESID 39 (A): C 174.351 174.351 176.069 -1.718 RESID 39 (A): CA 51.316 51.316 51.038 0.278 RESID 39 (A): CB 18.111 18.111 19.486 -1.375 RESID 39 (A): H 7.697 7.697 7.815 -0.118 RESID 40 (K): N 121.927 121.927 120.332 1.595 RESID 40 (K): HA 4.118 4.118 4.210 -0.092 RESID 40 (K): C 177.551 177.551 175.052 2.499 RESID 40 (K): CA 56.144 56.144 55.364 0.781 RESID 40 (K): CB 33.072 33.072 32.384 0.688 RESID 40 (K): H 7.990 7.990 7.447 0.543 RESID 41 (R): N 119.572 119.572 118.108 1.464 RESID 41 (R): HA 4.638 4.638 4.321 0.317 RESID 41 (R): C 174.770 174.770 175.362 -0.592 RESID 41 (R): CA 53.478 53.478 54.331 -0.853 RESID 41 (R): CB 33.390 33.390 30.478 2.912 RESID 41 (R): H 8.296 8.296 7.523 0.773 RESID 42 (F): N 120.381 120.381 122.483 -2.102 RESID 42 (F): HA 5.047 5.047 5.237 -0.190 RESID 42 (F): C 174.407 174.407 175.912 -1.505 RESID 42 (F): CA 57.026 57.026 55.132 1.894 RESID 42 (F): CB 43.129 43.129 40.471 2.658 RESID 42 (F): H 9.339 9.339 9.017 0.322 RESID 43 (T): N 117.999 117.999 120.549 -2.550 RESID 43 (T): HA 4.704 4.704 4.814 -0.110 RESID 43 (T): C 173.713 173.713 172.921 0.792 RESID 43 (T): CA 62.117 62.117 61.869 0.248 RESID 43 (T): CB 70.104 70.104 70.441 -0.337 RESID 43 (T): H 8.949 8.949 9.059 -0.110 RESID 44 (F): N 129.592 129.592 126.703 2.889 RESID 44 (F): HA 5.395 5.395 4.956 0.439 RESID 44 (F): C 173.221 173.221 172.763 0.458 RESID 44 (F): CA 56.423 56.423 56.190 0.233 RESID 44 (F): CB 43.917 43.917 42.708 1.209 RESID 44 (F): H 10.048 10.048 8.824 1.224 RESID 45 (G): N 105.921 105.921 109.600 -3.679 RESID 45 (G): C 172.774 172.774 171.494 1.280 RESID 45 (G): CA 43.538 43.538 43.358 0.180 RESID 45 (G): H 9.290 9.290 7.797 1.493 RESID 46 (V): N 121.311 121.311 121.137 0.174 RESID 46 (V): HA 5.350 5.350 4.708 0.642 RESID 46 (V): C 171.140 171.140 174.875 -3.735 RESID 46 (V): CA 58.832 58.832 59.625 -0.793 RESID 46 (V): CB 36.387 36.387 34.347 2.040 RESID 46 (V): H 8.906 8.906 7.737 1.169 RESID 47 (R): N 122.102 122.102 120.607 1.495 RESID 47 (R): HA 4.571 4.571 5.110 -0.539 RESID 47 (R): C 173.683 173.683 174.375 -0.692 RESID 47 (R): CA 54.958 54.958 54.675 0.283 RESID 47 (R): CB 35.716 35.716 34.053 1.663 RESID 47 (R): H 8.008 8.008 7.851 0.157 RESID 48 (V): N 117.391 117.391 119.954 -2.563 RESID 48 (V): HA 4.787 4.787 4.537 0.250 RESID 48 (V): C 172.777 172.777 173.624 -0.847 RESID 48 (V): CA 59.970 59.970 59.896 0.074 RESID 48 (V): CB 36.312 36.312 35.893 0.419 RESID 48 (V): H 8.103 8.103 9.121 -1.018 RESID 49 (N): N 127.065 127.065 122.177 4.888 RESID 49 (N): HA 3.536 3.536 4.405 -0.869 RESID 49 (N): C 174.221 174.221 174.178 0.043 RESID 49 (N): CA 50.607 50.607 50.978 -0.371 RESID 49 (N): CB 34.742 34.742 37.686 -2.944 RESID 49 (N): H 8.543 8.543 8.586 -0.043 RESID 50 (T): N 114.402 114.402 114.905 -0.503 RESID 50 (T): HA 2.159 2.159 2.981 -0.822 RESID 50 (T): C 175.168 175.168 175.593 -0.425 RESID 50 (T): CA 61.126 61.126 61.465 -0.339 RESID 50 (T): CB 69.987 69.987 68.854 1.133 RESID 50 (T): H 6.801 6.801 7.757 -0.956 RESID 51 (S): N 114.587 114.587 119.185 -4.598 RESID 51 (S): HA 4.105 4.105 4.044 0.061 RESID 51 (S): C 174.760 174.760 174.670 0.090 RESID 51 (S): CA 59.958 59.958 61.151 -1.193 RESID 51 (S): CB 63.115 63.115 63.170 -0.055 RESID 51 (S): H 6.797 6.797 8.668 -1.871 RESID 52 (D): N 117.329 117.329 117.031 0.298 RESID 52 (D): HA 4.589 4.589 4.616 -0.027 RESID 52 (D): C 177.236 177.236 176.545 0.691 RESID 52 (D): CA 54.550 54.550 54.433 0.117 RESID 52 (D): CB 40.606 40.606 40.920 -0.314 RESID 52 (D): H 8.784 8.784 8.069 0.715 RESID 53 (R): N 118.330 118.330 120.427 -2.097 RESID 53 (R): HA 4.496 4.496 4.398 0.098 RESID 53 (R): C 176.062 176.062 176.198 -0.136 RESID 53 (R): CA 55.050 55.050 56.003 -0.953 RESID 53 (R): CB 31.441 31.441 33.009 -1.568 RESID 53 (R): H 7.666 7.666 7.796 -0.130 RESID 54 (G): N 110.510 110.510 106.957 3.553 RESID 54 (G): C 177.680 177.680 172.671 5.009 RESID 54 (G): CA 44.677 44.677 44.138 0.539 RESID 54 (G): H 7.248 7.248 7.666 -0.418 RESID 55 (W): N 123.328 123.328 123.192 0.136 RESID 55 (W): HA 4.919 4.919 4.715 0.204 RESID 55 (W): C 178.873 178.873 177.406 1.467 RESID 55 (W): CA 58.117 58.117 57.529 0.588 RESID 55 (W): CB 29.774 29.774 29.267 0.507 RESID 55 (W): H 8.289 8.289 8.289 -0.000 RESID 56 (T): N 114.627 114.627 117.659 -3.032 RESID 56 (T): HA 4.329 4.329 4.373 -0.044 RESID 56 (T): C 175.261 175.261 174.822 0.439 RESID 56 (T): CA 61.698 61.698 61.250 0.448 RESID 56 (T): CB 72.359 72.359 69.948 2.411 RESID 56 (T): H 8.972 8.972 8.621 0.351 RESID 57 (D): N 120.151 120.151 120.375 -0.224 RESID 57 (D): HA 4.445 4.445 4.391 0.054 RESID 57 (D): C 175.710 175.710 176.450 -0.740 RESID 57 (D): CA 55.377 55.377 54.208 1.169 RESID 57 (D): CB 40.872 40.872 40.965 -0.092 RESID 57 (D): H 8.379 8.379 8.361 0.018 RESID 58 (E): N 122.449 122.449 123.186 -0.737 RESID 58 (E): HA 4.465 4.465 4.510 -0.045 RESID 58 (E): C 176.412 176.412 176.805 -0.393 RESID 58 (E): CA 55.471 55.471 56.874 -1.403 RESID 58 (E): CB 31.058 31.058 30.186 0.872 RESID 58 (E): H 8.581 8.581 8.525 0.056 RESID 59 (C): N 126.725 126.725 127.029 -0.304 RESID 59 (C): HA 4.695 4.695 4.536 0.159 RESID 59 (C): C 173.364 173.364 174.126 -0.762 RESID 59 (C): CA 58.920 58.920 57.511 1.409 RESID 59 (C): CB 29.684 29.684 26.076 3.608 RESID 59 (C): H 8.671 8.671 8.921 -0.250 RESID 60 (I): N 126.614 126.614 126.996 -0.382 RESID 60 (I): HA 4.693 4.693 4.186 0.507 RESID 60 (I): C 176.175 176.175 176.731 -0.556 RESID 60 (I): CA 60.776 60.776 61.221 -0.445 RESID 60 (I): CB 38.346 38.346 38.062 0.284 RESID 60 (I): H 8.735 8.735 8.143 0.592 RESID 61 (G): N 112.366 112.366 116.929 -4.563 RESID 61 (G): C 171.844 171.844 173.547 -1.703 RESID 61 (G): CA 44.283 44.283 44.130 0.153 RESID 61 (G): H 8.610 8.610 8.725 -0.115 RESID 62 (E): N 115.030 115.030 120.458 -5.428 RESID 62 (E): HA 4.545 4.545 4.672 -0.127 RESID 62 (E): C 174.927 174.927 174.590 0.337 RESID 62 (E): CA 53.882 53.882 53.991 -0.109 RESID 62 (E): CB 30.349 30.349 30.181 0.168 RESID 62 (E): H 8.214 8.214 8.005 0.209 RESID 63 (P): HA 4.864 4.864 4.513 0.351 RESID 63 (P): C 178.286 178.286 176.134 2.152 RESID 63 (P): CA 62.260 62.260 63.609 -1.349 RESID 63 (P): CB 31.267 31.267 31.809 -0.542 RESID 64 (M): N 123.505 123.505 124.221 -0.716 RESID 64 (M): HA 5.530 5.530 4.968 0.562 RESID 64 (M): C 176.337 176.337 174.445 1.892 RESID 64 (M): CA 51.674 51.674 51.771 -0.097 RESID 64 (M): CB 37.597 37.597 34.078 3.519 RESID 64 (M): H 9.267 9.267 8.914 0.353 RESID 65 (P): HA 5.086 5.086 4.364 0.722 RESID 65 (P): C 174.862 174.862 175.375 -0.513 RESID 65 (P): CA 63.666 63.666 62.858 0.808 RESID 65 (P): CB 32.527 32.527 31.771 0.756 RESID 66 (S): N 109.598 109.598 113.307 -3.709 RESID 66 (S): HA 4.813 4.813 4.966 -0.153 RESID 66 (S): C 173.368 173.368 174.516 -1.148 RESID 66 (S): CA 55.463 55.463 57.013 -1.550 RESID 66 (S): CB 66.775 66.775 66.715 0.061 RESID 66 (S): H 7.165 7.165 7.326 -0.161 RESID 67 (V): N 124.347 124.347 122.239 2.108 RESID 67 (V): HA 2.830 2.830 3.978 -1.148 RESID 67 (V): C 177.116 177.116 176.796 0.320 RESID 67 (V): CA 66.829 66.829 65.114 1.715 RESID 67 (V): CB 31.324 31.324 31.715 -0.391 RESID 67 (V): H 8.522 8.522 8.802 -0.280 RESID 68 (K): N 118.639 118.639 119.810 -1.171 RESID 68 (K): HA 3.469 3.469 4.136 -0.667 RESID 68 (K): C 178.286 178.286 178.777 -0.491 RESID 68 (K): CA 60.350 60.350 59.155 1.195 RESID 68 (K): CB 32.364 32.364 31.474 0.890 RESID 68 (K): H 8.098 8.098 8.693 -0.595 RESID 69 (K): N 115.388 115.388 118.128 -2.740 RESID 69 (K): HA 4.094 4.094 4.667 -0.573 RESID 69 (K): C 179.694 179.694 178.561 1.133 RESID 69 (K): CA 58.828 58.828 58.294 0.534 RESID 69 (K): CB 32.839 32.839 32.018 0.821 RESID 69 (K): H 7.499 7.499 7.560 -0.061 RESID 70 (A): N 124.226 124.226 124.775 -0.549 RESID 70 (A): HA 4.149 4.149 4.168 -0.019 RESID 70 (A): C 181.217 181.217 179.493 1.724 RESID 70 (A): CA 55.716 55.716 55.294 0.423 RESID 70 (A): CB 20.510 20.510 18.478 2.032 RESID 70 (A): H 8.296 8.296 7.849 0.447 RESID 71 (K): N 120.522 120.522 118.204 2.318 RESID 71 (K): HA 3.643 3.643 4.172 -0.529 RESID 71 (K): C 177.937 177.937 178.991 -1.054 RESID 71 (K): CA 61.087 61.087 60.249 0.838 RESID 71 (K): CB 32.128 32.128 31.935 0.193 RESID 71 (K): H 8.385 8.385 7.516 0.869 RESID 72 (D): N 119.428 119.428 119.897 -0.469 RESID 72 (D): HA 4.306 4.306 4.430 -0.124 RESID 72 (D): C 177.042 177.042 178.883 -1.841 RESID 72 (D): CA 58.140 58.140 57.554 0.586 RESID 72 (D): CB 40.125 40.125 40.450 -0.325 RESID 72 (D): H 8.029 8.029 7.734 0.295 RESID 73 (S): N 111.435 111.435 115.549 -4.114 RESID 73 (S): HA 4.243 4.243 4.178 0.065 RESID 73 (S): C 177.000 177.000 176.361 0.639 RESID 73 (S): CA 63.579 63.579 61.236 2.343 RESID 73 (S): CB 60.947 60.947 62.897 -1.950 RESID 73 (S): H 7.785 7.785 8.161 -0.376 RESID 74 (A): N 120.363 120.363 123.778 -3.415 RESID 74 (A): HA 3.963 3.963 3.990 -0.027 RESID 74 (A): C 178.170 178.170 179.381 -1.211 RESID 74 (A): CA 55.498 55.498 55.039 0.459 RESID 74 (A): CB 17.911 17.911 18.406 -0.495 RESID 74 (A): H 7.472 7.472 7.770 -0.298 RESID 75 (A): N 118.116 118.116 121.771 -3.655 RESID 75 (A): HA 3.948 3.948 4.078 -0.130 RESID 75 (A): C 179.341 179.341 179.525 -0.184 RESID 75 (A): CA 55.660 55.660 55.291 0.369 RESID 75 (A): CB 18.942 18.942 18.425 0.517 RESID 75 (A): H 8.653 8.653 8.722 -0.069 RESID 76 (V): N 115.858 115.858 117.707 -1.849 RESID 76 (V): HA 3.656 3.656 3.773 -0.117 RESID 76 (V): C 178.051 178.051 178.154 -0.103 RESID 76 (V): CA 66.651 66.651 66.584 0.067 RESID 76 (V): CB 31.847 31.847 31.127 0.720 RESID 76 (V): H 8.124 8.124 7.951 0.173 RESID 77 (L): N 119.881 119.881 118.985 0.896 RESID 77 (L): HA 4.189 4.189 4.423 -0.234 RESID 77 (L): C 179.692 179.692 179.813 -0.121 RESID 77 (L): CA 57.584 57.584 57.130 0.454 RESID 77 (L): CB 41.916 41.916 41.571 0.345 RESID 77 (L): H 7.038 7.038 7.262 -0.224 RESID 78 (L): N 122.083 122.083 121.943 0.140 RESID 78 (L): HA 4.528 4.528 4.134 0.394 RESID 78 (L): C 178.601 178.601 178.578 0.023 RESID 78 (L): CA 57.458 57.458 57.845 -0.387 RESID 78 (L): CB 41.254 41.254 41.935 -0.681 RESID 78 (L): H 7.694 7.694 8.247 -0.553 RESID 79 (L): N 120.548 120.548 118.523 2.025 RESID 79 (L): HA 3.864 3.864 4.007 -0.143 RESID 79 (L): C 178.861 178.861 179.338 -0.477 RESID 79 (L): CA 58.477 58.477 58.185 0.292 RESID 79 (L): CB 41.618 41.618 41.359 0.259 RESID 79 (L): H 8.671 8.671 8.566 0.105 RESID 80 (E): N 117.398 117.398 118.416 -1.018 RESID 80 (E): HA 4.059 4.059 4.027 0.032 RESID 80 (E): C 178.957 178.957 177.904 1.053 RESID 80 (E): CA 59.336 59.336 58.943 0.393 RESID 80 (E): CB 29.381 29.381 29.568 -0.187 RESID 80 (E): H 7.613 7.613 7.476 0.137 RESID 81 (L): N 120.633 120.633 120.157 0.476 RESID 81 (L): HA 4.160 4.160 4.120 0.040 RESID 81 (L): C 180.162 180.162 179.034 1.128 RESID 81 (L): CA 58.113 58.113 57.747 0.366 RESID 81 (L): CB 42.057 42.057 42.352 -0.295 RESID 81 (L): H 7.656 7.656 7.463 0.193 RESID 82 (L): N 118.949 118.949 116.131 2.818 RESID 82 (L): HA 4.163 4.163 4.181 -0.018 RESID 82 (L): C 178.289 178.289 177.559 0.730 RESID 82 (L): CA 57.855 57.855 57.105 0.750 RESID 82 (L): CB 42.018 42.018 41.135 0.883 RESID 82 (L): H 8.583 8.583 8.512 0.071 RESID 83 (N): N 116.570 116.570 114.966 1.604 RESID 83 (N): HA 4.729 4.729 4.716 0.013 RESID 83 (N): C 174.784 174.784 175.298 -0.514 RESID 83 (N): CA 53.739 53.739 53.714 0.025 RESID 83 (N): CB 39.148 39.148 39.316 -0.168 RESID 83 (N): H 7.920 7.920 7.739 0.181 RESID 84 (K): N 120.363 120.363 119.027 1.336 RESID 84 (K): HA 4.404 4.404 4.452 -0.048 RESID 84 (K): C 175.910 175.910 175.304 0.606 RESID 84 (K): CA 56.836 56.836 55.643 1.193 RESID 84 (K): CB 32.999 32.999 33.338 -0.339 RESID 84 (K): H 7.593 7.593 7.740 -0.147 N HA C CA CB H RESID 17 (I): 2.316 -0.234 -0.662 0.927 0.382 -0.414 RESID 18 (C): -1.119 -0.497 -0.058 2.790 -1.124 0.112 RESID 19 (L): -3.939 -0.059 1.318 0.077 0.166 -0.355 RESID 20 (R): -0.851 -0.013 0.375 -0.005 -0.120 -0.632 RESID 21 (K): 0.433 -0.074 -0.495 -0.152 -0.395 0.215 RESID 22 (N): 0.560 -0.145 -0.655 0.117 -0.501 -0.112 RESID 23 (W): 0.705 0.196 -1.634 -2.897 1.179 0.968 RESID 24 (P): ----- -0.039 -0.941 -0.453 -1.139 ----- RESID 25 (M): -0.778 -0.029 0.250 0.556 -0.194 -0.235 RESID 26 (P): ----- -0.358 -1.280 0.923 0.015 ----- RESID 27 (S): 0.825 0.099 -0.108 -1.157 0.279 0.012 RESID 28 (Y): 2.653 0.535 1.493 -0.335 0.910 0.374 RESID 29 (R): -4.984 -0.043 -1.496 -0.783 0.528 -0.210 RESID 30 (C): ----- -1.759 -1.392 -1.966 -1.998 ----- RESID 31 (V): 9.445 -0.505 -0.101 0.622 0.236 0.214 RESID 32 (K): -2.642 -0.226 -1.451 0.716 0.685 -0.522 RESID 33 (E): -0.264 0.174 -0.413 -0.980 -0.154 -0.229 RESID 34 (G): -2.048 ----- -1.161 -0.620 ----- -0.727 RESID 35 (G): 0.742 ----- 0.063 -0.781 ----- 0.023 RESID 36 (P): ----- -0.016 -0.124 0.036 0.495 ----- RESID 37 (A): -3.896 -0.157 -0.480 0.574 0.086 0.068 RESID 38 (H): ----- 0.163 -0.155 -1.201 0.721 ----- RESID 39 (A): 6.152 -0.031 -1.718 0.278 -1.375 -0.118 RESID 40 (K): 1.595 -0.092 2.499 0.781 0.688 0.543 RESID 41 (R): 1.464 0.317 -0.592 -0.853 2.912 0.773 RESID 42 (F): -2.102 -0.190 -1.505 1.894 2.658 0.322 RESID 43 (T): -2.550 -0.110 0.792 0.248 -0.337 -0.110 RESID 44 (F): 2.889 0.439 0.458 0.233 1.209 1.224 RESID 45 (G): -3.679 ----- 1.280 0.180 ----- 1.493 RESID 46 (V): 0.174 0.642 -3.735 -0.793 2.040 1.169 RESID 47 (R): 1.495 -0.539 -0.692 0.283 1.663 0.157 RESID 48 (V): -2.563 0.250 -0.847 0.074 0.419 -1.018 RESID 49 (N): 4.888 -0.869 0.043 -0.371 -2.944 -0.043 RESID 50 (T): -0.503 -0.822 -0.425 -0.339 1.133 -0.956 RESID 51 (S): -4.598 0.061 0.090 -1.193 -0.055 -1.871 RESID 52 (D): 0.298 -0.027 0.691 0.117 -0.314 0.715 RESID 53 (R): -2.097 0.098 -0.136 -0.953 -1.568 -0.130 RESID 54 (G): 3.553 ----- 5.009 0.539 ----- -0.418 RESID 55 (W): 0.136 0.204 1.467 0.588 0.507 -0.000 RESID 56 (T): -3.032 -0.044 0.439 0.448 2.411 0.351 RESID 57 (D): -0.224 0.054 -0.740 1.169 -0.092 0.018 RESID 58 (E): -0.737 -0.045 -0.393 -1.403 0.872 0.056 RESID 59 (C): -0.304 0.159 -0.762 1.409 3.608 -0.250 RESID 60 (I): -0.382 0.507 -0.556 -0.445 0.284 0.592 RESID 61 (G): -4.563 ----- -1.703 0.153 ----- -0.115 RESID 62 (E): -5.428 -0.127 0.337 -0.109 0.168 0.209 RESID 63 (P): ----- 0.351 2.152 -1.349 -0.542 ----- RESID 64 (M): -0.716 0.562 1.892 -0.097 3.519 0.353 RESID 65 (P): ----- 0.722 -0.513 0.808 0.756 ----- RESID 66 (S): -3.709 -0.153 -1.148 -1.550 0.061 -0.161 RESID 67 (V): 2.108 -1.148 0.320 1.715 -0.391 -0.280 RESID 68 (K): -1.171 -0.667 -0.491 1.195 0.890 -0.595 RESID 69 (K): -2.740 -0.573 1.133 0.534 0.821 -0.061 RESID 70 (A): -0.549 -0.019 1.724 0.423 2.032 0.447 RESID 71 (K): 2.318 -0.529 -1.054 0.838 0.193 0.869 RESID 72 (D): -0.469 -0.124 -1.841 0.586 -0.325 0.295 RESID 73 (S): -4.114 0.065 0.639 2.343 -1.950 -0.376 RESID 74 (A): -3.415 -0.027 -1.211 0.459 -0.495 -0.298 RESID 75 (A): -3.655 -0.130 -0.184 0.369 0.517 -0.069 RESID 76 (V): -1.849 -0.117 -0.103 0.067 0.720 0.173 RESID 77 (L): 0.896 -0.234 -0.121 0.454 0.345 -0.224 RESID 78 (L): 0.140 0.394 0.023 -0.387 -0.681 -0.553 RESID 79 (L): 2.025 -0.143 -0.477 0.292 0.259 0.105 RESID 80 (E): -1.018 0.032 1.053 0.393 -0.187 0.137 RESID 81 (L): 0.476 0.040 1.128 0.366 -0.295 0.193 RESID 82 (L): 2.818 -0.018 0.730 0.750 0.883 0.071 RESID 83 (N): 1.604 0.013 -0.514 0.025 -0.168 0.181 RESID 84 (K): 1.336 -0.048 0.606 1.193 -0.339 -0.147 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 62 Average Difference: 0.402 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 74 Average Difference: 0.048 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 69 Average Difference: 0.075 +/- 1.247 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 69 Average Difference: -0.109 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 64 Average Difference: -0.309 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 62 Average Difference: -0.011 +/- 0.549 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 120.966 -1.585 RESID 16 (D): HA 4.340 4.340 4.352 -0.012 RESID 16 (D): C 178.935 178.935 177.827 1.108 RESID 16 (D): CA 57.708 57.708 57.487 0.221 RESID 16 (D): CB 40.681 40.681 40.954 -0.273 RESID 16 (D): H 8.320 8.320 8.606 -0.286 RESID 17 (I): N 121.475 121.475 119.488 1.987 RESID 17 (I): HA 3.546 3.546 3.836 -0.290 RESID 17 (I): C 177.116 177.116 177.588 -0.472 RESID 17 (I): CA 65.233 65.233 64.267 0.966 RESID 17 (I): CB 37.701 37.701 37.528 0.173 RESID 17 (I): H 7.793 7.793 7.962 -0.169 RESID 18 (C): N 117.506 117.506 118.984 -1.478 RESID 18 (C): HA 3.942 3.942 4.350 -0.408 RESID 18 (C): C 176.671 176.671 176.823 -0.152 RESID 18 (C): CA 64.624 64.624 62.205 2.419 RESID 18 (C): CB 25.965 25.965 26.687 -0.722 RESID 18 (C): H 7.823 7.823 8.004 -0.181 RESID 19 (L): N 118.832 118.832 121.778 -2.946 RESID 19 (L): HA 4.096 4.096 4.171 -0.075 RESID 19 (L): C 180.698 180.698 179.338 1.360 RESID 19 (L): CA 57.937 57.937 57.886 0.051 RESID 19 (L): CB 42.066 42.066 41.924 0.142 RESID 19 (L): H 8.101 8.101 8.232 -0.131 RESID 20 (R): N 119.443 119.443 119.811 -0.368 RESID 20 (R): HA 3.934 3.934 4.011 -0.077 RESID 20 (R): C 178.169 178.169 177.702 0.467 RESID 20 (R): CA 58.875 58.875 58.519 0.356 RESID 20 (R): CB 29.980 29.980 30.185 -0.205 RESID 20 (R): H 7.934 7.934 7.782 0.152 RESID 21 (K): N 116.636 116.636 116.594 0.042 RESID 21 (K): HA 3.773 3.773 3.896 -0.123 RESID 21 (K): C 175.224 175.224 175.662 -0.438 RESID 21 (K): CA 55.078 55.078 55.132 -0.054 RESID 21 (K): CB 30.517 30.517 30.464 0.053 RESID 21 (K): H 7.553 7.553 7.543 0.010 RESID 22 (N): N 114.898 114.898 114.644 0.254 RESID 22 (N): HA 4.302 4.302 4.434 -0.132 RESID 22 (N): C 174.073 174.073 174.740 -0.667 RESID 22 (N): CA 54.433 54.433 54.262 0.171 RESID 22 (N): CB 37.017 37.017 37.560 -0.543 RESID 22 (N): H 7.640 7.640 7.468 0.172 RESID 23 (W): N 120.563 120.563 119.580 0.983 RESID 23 (W): HA 5.241 5.241 5.059 0.181 RESID 23 (W): C 173.601 173.601 175.246 -1.645 RESID 23 (W): CA 51.820 51.820 54.642 -2.822 RESID 23 (W): CB 29.574 29.574 28.455 1.119 RESID 23 (W): H 8.692 8.692 7.572 1.120 RESID 24 (P): HA 4.459 4.459 4.483 -0.024 RESID 24 (P): C 175.391 175.391 176.184 -0.793 RESID 24 (P): CA 62.098 62.098 62.490 -0.392 RESID 24 (P): CB 31.582 31.582 32.773 -1.190 RESID 25 (M): N 116.562 116.562 117.550 -0.988 RESID 25 (M): HA 4.751 4.751 4.731 0.020 RESID 25 (M): C 175.240 175.240 174.990 0.250 RESID 25 (M): CA 53.800 53.800 53.392 0.408 RESID 25 (M): CB 30.695 30.695 31.006 -0.311 RESID 25 (M): H 8.201 8.201 8.377 -0.176 RESID 26 (P): HA 4.324 4.324 4.667 -0.343 RESID 26 (P): C 174.890 174.890 176.024 -1.134 RESID 26 (P): CA 63.481 63.481 62.628 0.853 RESID 26 (P): CB 32.725 32.725 32.705 0.020 RESID 27 (S): N 116.608 116.608 115.257 1.351 RESID 27 (S): HA 4.781 4.781 4.751 0.030 RESID 27 (S): C 173.365 173.365 173.449 -0.084 RESID 27 (S): CA 57.219 57.219 58.267 -1.048 RESID 27 (S): CB 64.227 64.227 63.967 0.260 RESID 27 (S): H 8.555 8.555 8.685 -0.130 RESID 28 (Y): N 125.256 125.256 124.144 1.112 RESID 28 (Y): HA 5.621 5.621 5.124 0.497 RESID 28 (Y): C 176.175 176.175 174.696 1.479 RESID 28 (Y): CA 57.563 57.563 57.872 -0.309 RESID 28 (Y): CB 41.861 41.861 41.070 0.791 RESID 28 (Y): H 8.939 8.939 8.669 0.270 RESID 29 (R): N 120.540 120.540 125.505 -4.965 RESID 29 (R): HA 4.542 4.542 4.602 -0.060 RESID 29 (R): C 173.134 173.134 174.453 -1.319 RESID 29 (R): CA 54.820 54.820 55.625 -0.805 RESID 29 (R): CB 34.721 34.721 34.257 0.464 RESID 29 (R): H 9.159 9.159 9.364 -0.205 RESID 30 (C): HA 2.897 2.897 4.592 -1.695 RESID 30 (C): C 174.180 174.180 175.246 -1.066 RESID 30 (C): CA 58.719 58.719 60.234 -1.515 RESID 30 (C): CB 26.106 26.106 28.259 -2.153 RESID 31 (V): N 132.259 132.259 126.382 5.877 RESID 31 (V): HA 3.651 3.651 3.981 -0.330 RESID 31 (V): C 175.711 175.711 176.166 -0.455 RESID 31 (V): CA 64.086 64.086 64.409 -0.323 RESID 31 (V): CB 32.512 32.512 32.099 0.413 RESID 31 (V): H 8.659 8.659 8.832 -0.173 RESID 32 (K): N 118.630 118.630 118.235 0.395 RESID 32 (K): HA 4.360 4.360 4.778 -0.418 RESID 32 (K): C 173.015 173.015 174.782 -1.767 RESID 32 (K): CA 56.402 56.402 54.697 1.705 RESID 32 (K): CB 36.004 36.004 36.884 -0.880 RESID 32 (K): H 7.673 7.673 8.256 -0.583 RESID 33 (E): N 125.800 125.800 118.764 7.036 RESID 33 (E): HA 4.853 4.853 4.933 -0.080 RESID 33 (E): C 175.060 175.060 175.872 -0.812 RESID 33 (E): CA 54.564 54.564 55.386 -0.822 RESID 33 (E): CB 32.137 32.137 31.955 0.182 RESID 33 (E): H 8.431 8.431 8.468 -0.037 RESID 34 (G): N 111.079 111.079 110.558 0.521 RESID 34 (G): C 172.318 172.318 174.154 -1.836 RESID 34 (G): CA 44.641 44.641 46.142 -1.501 RESID 34 (G): H 8.345 8.345 9.047 -0.702 RESID 35 (G): N 107.395 107.395 108.755 -1.360 RESID 35 (G): C 171.757 171.757 171.717 0.040 RESID 35 (G): CA 43.737 43.737 44.906 -1.169 RESID 35 (G): H 8.184 8.184 7.932 0.252 RESID 36 (P): HA 4.476 4.476 4.573 -0.097 RESID 36 (P): C 177.171 177.171 177.674 -0.503 RESID 36 (P): CA 62.263 62.263 62.002 0.261 RESID 36 (P): CB 32.261 32.261 31.812 0.449 RESID 37 (A): N 120.595 120.595 122.109 -1.514 RESID 37 (A): HA 3.823 3.823 4.026 -0.203 RESID 37 (A): C 178.547 178.547 178.219 0.328 RESID 37 (A): CA 55.493 55.493 54.199 1.294 RESID 37 (A): CB 18.551 18.551 17.974 0.577 RESID 37 (A): H 8.580 8.580 8.312 0.268 RESID 38 (H): HA 4.615 4.615 4.477 0.138 RESID 38 (H): C 174.890 174.890 174.428 0.462 RESID 38 (H): CA 55.861 55.861 56.185 -0.324 RESID 38 (H): CB 30.360 30.360 30.072 0.288 RESID 39 (A): N 128.271 128.271 122.637 5.634 RESID 39 (A): HA 4.474 4.474 4.548 -0.074 RESID 39 (A): C 174.351 174.351 175.437 -1.086 RESID 39 (A): CA 51.316 51.316 51.390 -0.074 RESID 39 (A): CB 18.111 18.111 20.012 -1.901 RESID 39 (A): H 7.697 7.697 7.635 0.062 RESID 40 (K): N 121.927 121.927 122.409 -0.482 RESID 40 (K): HA 4.118 4.118 4.473 -0.355 RESID 40 (K): C 177.551 177.551 174.925 2.626 RESID 40 (K): CA 56.144 56.144 55.068 1.076 RESID 40 (K): CB 33.072 33.072 33.672 -0.600 RESID 40 (K): H 7.990 7.990 8.530 -0.540 RESID 41 (R): N 119.572 119.572 119.085 0.487 RESID 41 (R): HA 4.638 4.638 4.203 0.435 RESID 41 (R): C 174.770 174.770 174.538 0.232 RESID 41 (R): CA 53.478 53.478 54.396 -0.918 RESID 41 (R): CB 33.390 33.390 29.699 3.691 RESID 41 (R): H 8.296 8.296 7.543 0.753 RESID 42 (F): N 120.381 120.381 122.674 -2.293 RESID 42 (F): HA 5.047 5.047 4.928 0.119 RESID 42 (F): C 174.407 174.407 175.617 -1.210 RESID 42 (F): CA 57.026 57.026 54.812 2.214 RESID 42 (F): CB 43.129 43.129 40.892 2.237 RESID 42 (F): H 9.339 9.339 8.832 0.507 RESID 43 (T): N 117.999 117.999 119.381 -1.382 RESID 43 (T): HA 4.704 4.704 4.768 -0.064 RESID 43 (T): C 173.713 173.713 172.727 0.986 RESID 43 (T): CA 62.117 62.117 61.758 0.359 RESID 43 (T): CB 70.104 70.104 71.045 -0.941 RESID 43 (T): H 8.949 8.949 8.471 0.478 RESID 44 (F): N 129.592 129.592 127.163 2.429 RESID 44 (F): HA 5.395 5.395 4.939 0.456 RESID 44 (F): C 173.221 173.221 172.945 0.276 RESID 44 (F): CA 56.423 56.423 55.678 0.745 RESID 44 (F): CB 43.917 43.917 42.512 1.405 RESID 44 (F): H 10.048 10.048 8.903 1.145 RESID 45 (G): N 105.921 105.921 110.582 -4.661 RESID 45 (G): C 172.774 172.774 171.207 1.567 RESID 45 (G): CA 43.538 43.538 43.313 0.225 RESID 45 (G): H 9.290 9.290 7.996 1.294 RESID 46 (V): N 121.311 121.311 123.133 -1.822 RESID 46 (V): HA 5.350 5.350 4.751 0.599 RESID 46 (V): C 171.140 171.140 173.630 -2.490 RESID 46 (V): CA 58.832 58.832 58.495 0.337 RESID 46 (V): CB 36.387 36.387 34.604 1.783 RESID 46 (V): H 8.906 8.906 7.937 0.969 RESID 47 (R): N 122.102 122.102 124.558 -2.456 RESID 47 (R): HA 4.571 4.571 5.118 -0.547 RESID 47 (R): C 173.683 173.683 174.231 -0.548 RESID 47 (R): CA 54.958 54.958 54.158 0.800 RESID 47 (R): CB 35.716 35.716 33.853 1.863 RESID 47 (R): H 8.008 8.008 7.845 0.163 RESID 48 (V): N 117.391 117.391 119.361 -1.970 RESID 48 (V): HA 4.787 4.787 4.484 0.303 RESID 48 (V): C 172.777 172.777 173.755 -0.978 RESID 48 (V): CA 59.970 59.970 60.631 -0.661 RESID 48 (V): CB 36.312 36.312 36.412 -0.100 RESID 48 (V): H 8.103 8.103 9.169 -1.066 RESID 49 (N): N 127.065 127.065 121.353 5.712 RESID 49 (N): HA 3.536 3.536 4.446 -0.910 RESID 49 (N): C 174.221 174.221 174.076 0.145 RESID 49 (N): CA 50.607 50.607 51.076 -0.469 RESID 49 (N): CB 34.742 34.742 37.665 -2.923 RESID 49 (N): H 8.543 8.543 8.733 -0.190 RESID 50 (T): N 114.402 114.402 115.572 -1.170 RESID 50 (T): HA 2.159 2.159 2.804 -0.645 RESID 50 (T): C 175.168 175.168 174.994 0.174 RESID 50 (T): CA 61.126 61.126 61.461 -0.335 RESID 50 (T): CB 69.987 69.987 68.867 1.120 RESID 50 (T): H 6.801 6.801 7.952 -1.151 RESID 51 (S): N 114.587 114.587 120.163 -5.576 RESID 51 (S): HA 4.105 4.105 4.030 0.075 RESID 51 (S): C 174.760 174.760 174.720 0.040 RESID 51 (S): CA 59.958 59.958 61.177 -1.219 RESID 51 (S): CB 63.115 63.115 62.922 0.193 RESID 51 (S): H 6.797 6.797 8.506 -1.709 RESID 52 (D): N 117.329 117.329 119.244 -1.915 RESID 52 (D): HA 4.589 4.589 4.578 0.011 RESID 52 (D): C 177.236 177.236 176.495 0.741 RESID 52 (D): CA 54.550 54.550 55.638 -1.088 RESID 52 (D): CB 40.606 40.606 41.077 -0.471 RESID 52 (D): H 8.784 8.784 8.364 0.420 RESID 53 (R): N 118.330 118.330 116.070 2.260 RESID 53 (R): HA 4.496 4.496 4.488 0.008 RESID 53 (R): C 176.062 176.062 176.244 -0.182 RESID 53 (R): CA 55.050 55.050 55.794 -0.744 RESID 53 (R): CB 31.441 31.441 33.578 -2.137 RESID 53 (R): H 7.666 7.666 8.027 -0.361 RESID 54 (G): N 110.510 110.510 107.447 3.063 RESID 54 (G): C 177.680 177.680 172.626 5.054 RESID 54 (G): CA 44.677 44.677 44.165 0.512 RESID 54 (G): H 7.248 7.248 7.894 -0.646 RESID 55 (W): N 123.328 123.328 123.537 -0.209 RESID 55 (W): HA 4.919 4.919 4.741 0.178 RESID 55 (W): C 178.873 178.873 177.420 1.453 RESID 55 (W): CA 58.117 58.117 57.410 0.707 RESID 55 (W): CB 29.774 29.774 29.442 0.332 RESID 55 (W): H 8.289 8.289 8.252 0.037 RESID 56 (T): N 114.627 114.627 118.847 -4.220 RESID 56 (T): HA 4.329 4.329 4.372 -0.043 RESID 56 (T): C 175.261 175.261 174.639 0.622 RESID 56 (T): CA 61.698 61.698 61.347 0.351 RESID 56 (T): CB 72.359 72.359 69.827 2.532 RESID 56 (T): H 8.972 8.972 8.642 0.330 RESID 57 (D): N 120.151 120.151 121.735 -1.584 RESID 57 (D): HA 4.445 4.445 4.452 -0.007 RESID 57 (D): C 175.710 175.710 176.387 -0.677 RESID 57 (D): CA 55.377 55.377 54.973 0.404 RESID 57 (D): CB 40.872 40.872 41.214 -0.342 RESID 57 (D): H 8.379 8.379 8.375 0.004 RESID 58 (E): N 122.449 122.449 124.232 -1.783 RESID 58 (E): HA 4.465 4.465 4.331 0.134 RESID 58 (E): C 176.412 176.412 176.567 -0.155 RESID 58 (E): CA 55.471 55.471 56.897 -1.426 RESID 58 (E): CB 31.058 31.058 29.805 1.253 RESID 58 (E): H 8.581 8.581 8.573 0.008 RESID 59 (C): N 126.725 126.725 128.000 -1.275 RESID 59 (C): HA 4.695 4.695 4.488 0.207 RESID 59 (C): C 173.364 173.364 174.100 -0.736 RESID 59 (C): CA 58.920 58.920 57.960 0.960 RESID 59 (C): CB 29.684 29.684 26.496 3.188 RESID 59 (C): H 8.671 8.671 8.972 -0.301 RESID 60 (I): N 126.614 126.614 127.097 -0.483 RESID 60 (I): HA 4.693 4.693 4.305 0.388 RESID 60 (I): C 176.175 176.175 177.185 -1.010 RESID 60 (I): CA 60.776 60.776 61.270 -0.494 RESID 60 (I): CB 38.346 38.346 37.936 0.410 RESID 60 (I): H 8.735 8.735 8.199 0.536 RESID 61 (G): N 112.366 112.366 117.930 -5.564 RESID 61 (G): C 171.844 171.844 173.286 -1.442 RESID 61 (G): CA 44.283 44.283 44.445 -0.162 RESID 61 (G): H 8.610 8.610 8.690 -0.080 RESID 62 (E): N 115.030 115.030 120.964 -5.934 RESID 62 (E): HA 4.545 4.545 4.598 -0.053 RESID 62 (E): C 174.927 174.927 174.957 -0.030 RESID 62 (E): CA 53.882 53.882 54.072 -0.190 RESID 62 (E): CB 30.349 30.349 30.332 0.017 RESID 62 (E): H 8.214 8.214 8.129 0.085 RESID 63 (P): HA 4.864 4.864 4.435 0.429 RESID 63 (P): C 178.286 178.286 176.102 2.184 RESID 63 (P): CA 62.260 62.260 63.613 -1.353 RESID 63 (P): CB 31.267 31.267 31.610 -0.343 RESID 64 (M): N 123.505 123.505 125.223 -1.718 RESID 64 (M): HA 5.530 5.530 4.910 0.620 RESID 64 (M): C 176.337 176.337 174.863 1.474 RESID 64 (M): CA 51.674 51.674 51.661 0.013 RESID 64 (M): CB 37.597 37.597 34.046 3.551 RESID 64 (M): H 9.267 9.267 8.710 0.557 RESID 65 (P): HA 5.086 5.086 4.386 0.700 RESID 65 (P): C 174.862 174.862 175.819 -0.957 RESID 65 (P): CA 63.666 63.666 62.822 0.844 RESID 65 (P): CB 32.527 32.527 31.429 1.098 RESID 66 (S): N 109.598 109.598 112.331 -2.733 RESID 66 (S): HA 4.813 4.813 4.925 -0.112 RESID 66 (S): C 173.368 173.368 174.848 -1.480 RESID 66 (S): CA 55.463 55.463 56.474 -1.011 RESID 66 (S): CB 66.775 66.775 65.586 1.189 RESID 66 (S): H 7.165 7.165 7.136 0.029 RESID 67 (V): N 124.347 124.347 123.132 1.215 RESID 67 (V): HA 2.830 2.830 4.089 -1.259 RESID 67 (V): C 177.116 177.116 176.664 0.452 RESID 67 (V): CA 66.829 66.829 64.852 1.977 RESID 67 (V): CB 31.324 31.324 31.791 -0.467 RESID 67 (V): H 8.522 8.522 8.952 -0.430 RESID 68 (K): N 118.639 118.639 120.623 -1.984 RESID 68 (K): HA 3.469 3.469 4.014 -0.545 RESID 68 (K): C 178.286 178.286 178.082 0.204 RESID 68 (K): CA 60.350 60.350 59.510 0.840 RESID 68 (K): CB 32.364 32.364 32.499 -0.135 RESID 68 (K): H 8.098 8.098 7.699 0.399 RESID 69 (K): N 115.388 115.388 117.147 -1.759 RESID 69 (K): HA 4.094 4.094 4.404 -0.310 RESID 69 (K): C 179.694 179.694 178.382 1.312 RESID 69 (K): CA 58.828 58.828 58.074 0.754 RESID 69 (K): CB 32.839 32.839 32.013 0.826 RESID 69 (K): H 7.499 7.499 7.642 -0.143 RESID 70 (A): N 124.226 124.226 124.458 -0.232 RESID 70 (A): HA 4.149 4.149 4.158 -0.009 RESID 70 (A): C 181.217 181.217 179.956 1.261 RESID 70 (A): CA 55.716 55.716 55.242 0.474 RESID 70 (A): CB 20.510 20.510 18.372 2.138 RESID 70 (A): H 8.296 8.296 7.940 0.356 RESID 71 (K): N 120.522 120.522 118.758 1.764 RESID 71 (K): HA 3.643 3.643 3.909 -0.266 RESID 71 (K): C 177.937 177.937 178.798 -0.861 RESID 71 (K): CA 61.087 61.087 60.343 0.744 RESID 71 (K): CB 32.128 32.128 31.912 0.216 RESID 71 (K): H 8.385 8.385 7.506 0.879 RESID 72 (D): N 119.428 119.428 119.474 -0.046 RESID 72 (D): HA 4.306 4.306 4.409 -0.103 RESID 72 (D): C 177.042 177.042 178.836 -1.794 RESID 72 (D): CA 58.140 58.140 57.731 0.409 RESID 72 (D): CB 40.125 40.125 40.770 -0.645 RESID 72 (D): H 8.029 8.029 7.754 0.275 RESID 73 (S): N 111.435 111.435 115.352 -3.917 RESID 73 (S): HA 4.243 4.243 4.208 0.035 RESID 73 (S): C 177.000 177.000 176.503 0.497 RESID 73 (S): CA 63.579 63.579 61.770 1.809 RESID 73 (S): CB 60.947 60.947 62.726 -1.779 RESID 73 (S): H 7.785 7.785 8.104 -0.319 RESID 74 (A): N 120.363 120.363 124.505 -4.142 RESID 74 (A): HA 3.963 3.963 4.116 -0.153 RESID 74 (A): C 178.170 178.170 179.167 -0.997 RESID 74 (A): CA 55.498 55.498 54.609 0.889 RESID 74 (A): CB 17.911 17.911 18.349 -0.438 RESID 74 (A): H 7.472 7.472 7.622 -0.150 RESID 75 (A): N 118.116 118.116 121.418 -3.302 RESID 75 (A): HA 3.948 3.948 4.175 -0.227 RESID 75 (A): C 179.341 179.341 179.695 -0.354 RESID 75 (A): CA 55.660 55.660 55.035 0.625 RESID 75 (A): CB 18.942 18.942 18.677 0.265 RESID 75 (A): H 8.653 8.653 8.592 0.061 RESID 76 (V): N 115.858 115.858 118.700 -2.842 RESID 76 (V): HA 3.656 3.656 3.753 -0.097 RESID 76 (V): C 178.051 178.051 177.753 0.298 RESID 76 (V): CA 66.651 66.651 66.510 0.141 RESID 76 (V): CB 31.847 31.847 31.697 0.150 RESID 76 (V): H 8.124 8.124 7.866 0.258 RESID 77 (L): N 119.881 119.881 118.979 0.902 RESID 77 (L): HA 4.189 4.189 4.090 0.099 RESID 77 (L): C 179.692 179.692 178.893 0.799 RESID 77 (L): CA 57.584 57.584 57.340 0.244 RESID 77 (L): CB 41.916 41.916 41.517 0.399 RESID 77 (L): H 7.038 7.038 7.123 -0.085 RESID 78 (L): N 122.083 122.083 121.452 0.631 RESID 78 (L): HA 4.528 4.528 4.161 0.367 RESID 78 (L): C 178.601 178.601 178.430 0.171 RESID 78 (L): CA 57.458 57.458 57.697 -0.239 RESID 78 (L): CB 41.254 41.254 41.779 -0.525 RESID 78 (L): H 7.694 7.694 8.263 -0.569 RESID 79 (L): N 120.548 120.548 117.759 2.789 RESID 79 (L): HA 3.864 3.864 4.042 -0.178 RESID 79 (L): C 178.861 178.861 178.179 0.682 RESID 79 (L): CA 58.477 58.477 57.946 0.531 RESID 79 (L): CB 41.618 41.618 41.320 0.298 RESID 79 (L): H 8.671 8.671 7.815 0.856 RESID 80 (E): N 117.398 117.398 115.810 1.588 RESID 80 (E): HA 4.059 4.059 4.234 -0.175 RESID 80 (E): C 178.957 178.957 179.244 -0.287 RESID 80 (E): CA 59.336 59.336 57.792 1.544 RESID 80 (E): CB 29.381 29.381 29.787 -0.406 RESID 80 (E): H 7.613 7.613 7.515 0.098 RESID 81 (L): N 120.633 120.633 122.486 -1.853 RESID 81 (L): HA 4.160 4.160 4.132 0.028 RESID 81 (L): C 180.162 180.162 178.896 1.266 RESID 81 (L): CA 58.113 58.113 57.765 0.348 RESID 81 (L): CB 42.057 42.057 41.943 0.114 RESID 81 (L): H 7.656 7.656 7.984 -0.328 RESID 82 (L): N 118.949 118.949 117.658 1.291 RESID 82 (L): HA 4.163 4.163 4.325 -0.162 RESID 82 (L): C 178.289 178.289 178.013 0.276 RESID 82 (L): CA 57.855 57.855 56.154 1.702 RESID 82 (L): CB 42.018 42.018 40.533 1.485 RESID 82 (L): H 8.583 8.583 8.542 0.041 RESID 83 (N): N 116.570 116.570 116.271 0.299 RESID 83 (N): HA 4.729 4.729 4.731 -0.002 RESID 83 (N): C 174.784 174.784 175.507 -0.723 RESID 83 (N): CA 53.739 53.739 53.573 0.166 RESID 83 (N): CB 39.148 39.148 39.035 0.113 RESID 83 (N): H 7.920 7.920 7.599 0.321 RESID 84 (K): N 120.363 120.363 119.741 0.622 RESID 84 (K): HA 4.404 4.404 4.653 -0.249 RESID 84 (K): C 175.910 175.910 174.795 1.115 RESID 84 (K): CA 56.836 56.836 55.732 1.104 RESID 84 (K): CB 32.999 32.999 32.724 0.275 RESID 84 (K): H 7.593 7.593 7.850 -0.257 N HA C CA CB H RESID 17 (I): 1.987 -0.290 -0.472 0.966 0.173 -0.169 RESID 18 (C): -1.478 -0.408 -0.152 2.419 -0.722 -0.181 RESID 19 (L): -2.946 -0.075 1.360 0.051 0.142 -0.131 RESID 20 (R): -0.368 -0.077 0.467 0.356 -0.205 0.152 RESID 21 (K): 0.042 -0.123 -0.438 -0.054 0.053 0.010 RESID 22 (N): 0.254 -0.132 -0.667 0.171 -0.543 0.172 RESID 23 (W): 0.983 0.181 -1.645 -2.822 1.119 1.120 RESID 24 (P): ----- -0.024 -0.793 -0.392 -1.190 ----- RESID 25 (M): -0.988 0.020 0.250 0.408 -0.311 -0.176 RESID 26 (P): ----- -0.343 -1.134 0.853 0.020 ----- RESID 27 (S): 1.351 0.030 -0.084 -1.048 0.260 -0.130 RESID 28 (Y): 1.112 0.497 1.479 -0.309 0.791 0.270 RESID 29 (R): -4.965 -0.060 -1.319 -0.805 0.464 -0.205 RESID 30 (C): ----- -1.695 -1.066 -1.515 -2.153 ----- RESID 31 (V): 5.877 -0.330 -0.455 -0.323 0.413 -0.173 RESID 32 (K): 0.395 -0.418 -1.767 1.705 -0.880 -0.583 RESID 33 (E): 7.036 -0.080 -0.812 -0.822 0.182 -0.037 RESID 34 (G): 0.521 ----- -1.836 -1.501 ----- -0.702 RESID 35 (G): -1.360 ----- 0.040 -1.169 ----- 0.252 RESID 36 (P): ----- -0.097 -0.503 0.261 0.449 ----- RESID 37 (A): -1.514 -0.203 0.328 1.294 0.577 0.268 RESID 38 (H): ----- 0.138 0.462 -0.324 0.288 ----- RESID 39 (A): 5.634 -0.074 -1.086 -0.074 -1.901 0.062 RESID 40 (K): -0.482 -0.355 2.626 1.076 -0.600 -0.540 RESID 41 (R): 0.487 0.435 0.232 -0.918 3.691 0.753 RESID 42 (F): -2.293 0.119 -1.210 2.214 2.237 0.507 RESID 43 (T): -1.382 -0.064 0.986 0.359 -0.941 0.478 RESID 44 (F): 2.429 0.456 0.276 0.745 1.405 1.145 RESID 45 (G): -4.661 ----- 1.567 0.225 ----- 1.294 RESID 46 (V): -1.822 0.599 -2.490 0.337 1.783 0.969 RESID 47 (R): -2.456 -0.547 -0.548 0.800 1.863 0.163 RESID 48 (V): -1.970 0.303 -0.978 -0.661 -0.100 -1.066 RESID 49 (N): 5.712 -0.910 0.145 -0.469 -2.923 -0.190 RESID 50 (T): -1.170 -0.645 0.174 -0.335 1.120 -1.151 RESID 51 (S): -5.576 0.075 0.040 -1.219 0.193 -1.709 RESID 52 (D): -1.915 0.011 0.741 -1.088 -0.471 0.420 RESID 53 (R): 2.260 0.008 -0.182 -0.744 -2.137 -0.361 RESID 54 (G): 3.063 ----- 5.054 0.512 ----- -0.646 RESID 55 (W): -0.209 0.178 1.453 0.707 0.332 0.037 RESID 56 (T): -4.220 -0.043 0.622 0.351 2.532 0.330 RESID 57 (D): -1.584 -0.007 -0.677 0.404 -0.342 0.004 RESID 58 (E): -1.783 0.134 -0.155 -1.426 1.253 0.008 RESID 59 (C): -1.275 0.207 -0.736 0.960 3.188 -0.301 RESID 60 (I): -0.483 0.388 -1.010 -0.494 0.410 0.536 RESID 61 (G): -5.564 ----- -1.442 -0.162 ----- -0.080 RESID 62 (E): -5.934 -0.053 -0.030 -0.190 0.017 0.085 RESID 63 (P): ----- 0.429 2.184 -1.353 -0.343 ----- RESID 64 (M): -1.718 0.620 1.474 0.013 3.551 0.557 RESID 65 (P): ----- 0.700 -0.957 0.844 1.098 ----- RESID 66 (S): -2.733 -0.112 -1.480 -1.011 1.189 0.029 RESID 67 (V): 1.215 -1.259 0.452 1.977 -0.467 -0.430 RESID 68 (K): -1.984 -0.545 0.204 0.840 -0.135 0.399 RESID 69 (K): -1.759 -0.310 1.312 0.754 0.826 -0.143 RESID 70 (A): -0.232 -0.009 1.261 0.474 2.138 0.356 RESID 71 (K): 1.764 -0.266 -0.861 0.744 0.216 0.879 RESID 72 (D): -0.046 -0.103 -1.794 0.409 -0.645 0.275 RESID 73 (S): -3.917 0.035 0.497 1.809 -1.779 -0.319 RESID 74 (A): -4.142 -0.153 -0.997 0.889 -0.438 -0.150 RESID 75 (A): -3.302 -0.227 -0.354 0.625 0.265 0.061 RESID 76 (V): -2.842 -0.097 0.298 0.141 0.150 0.258 RESID 77 (L): 0.902 0.099 0.799 0.244 0.399 -0.085 RESID 78 (L): 0.631 0.367 0.171 -0.239 -0.525 -0.569 RESID 79 (L): 2.789 -0.178 0.682 0.531 0.298 0.856 RESID 80 (E): 1.588 -0.175 -0.287 1.544 -0.406 0.098 RESID 81 (L): -1.853 0.028 1.266 0.348 0.114 -0.328 RESID 82 (L): 1.291 -0.162 0.276 1.702 1.485 0.041 RESID 83 (N): 0.299 -0.002 -0.723 0.166 0.113 0.321 RESID 84 (K): 0.622 -0.249 1.115 1.104 0.275 -0.257 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 62 Average Difference: 0.553 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 74 Average Difference: 0.055 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 69 Average Difference: -0.004 +/- 1.206 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 69 Average Difference: -0.161 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 64 Average Difference: -0.260 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 62 Average Difference: -0.033 +/- 0.539 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 121.464 -2.083 RESID 16 (D): HA 4.340 4.340 4.430 -0.090 RESID 16 (D): C 178.935 178.935 178.205 0.730 RESID 16 (D): CA 57.708 57.708 57.930 -0.222 RESID 16 (D): CB 40.681 40.681 40.726 -0.045 RESID 16 (D): H 8.320 8.320 8.648 -0.328 RESID 17 (I): N 121.475 121.475 120.814 0.661 RESID 17 (I): HA 3.546 3.546 3.898 -0.352 RESID 17 (I): C 177.116 177.116 178.336 -1.220 RESID 17 (I): CA 65.233 65.233 63.851 1.382 RESID 17 (I): CB 37.701 37.701 37.407 0.294 RESID 17 (I): H 7.793 7.793 7.982 -0.189 RESID 18 (C): N 117.506 117.506 118.600 -1.094 RESID 18 (C): HA 3.942 3.942 4.279 -0.337 RESID 18 (C): C 176.671 176.671 177.141 -0.470 RESID 18 (C): CA 64.624 64.624 62.947 1.677 RESID 18 (C): CB 25.965 25.965 26.833 -0.868 RESID 18 (C): H 7.823 7.823 8.100 -0.277 RESID 19 (L): N 118.832 118.832 122.304 -3.472 RESID 19 (L): HA 4.096 4.096 4.307 -0.211 RESID 19 (L): C 180.698 180.698 179.349 1.349 RESID 19 (L): CA 57.937 57.937 57.838 0.099 RESID 19 (L): CB 42.066 42.066 41.866 0.200 RESID 19 (L): H 8.101 8.101 8.540 -0.439 RESID 20 (R): N 119.443 119.443 120.191 -0.748 RESID 20 (R): HA 3.934 3.934 3.960 -0.026 RESID 20 (R): C 178.169 178.169 177.715 0.454 RESID 20 (R): CA 58.875 58.875 58.749 0.126 RESID 20 (R): CB 29.980 29.980 30.106 -0.126 RESID 20 (R): H 7.934 7.934 8.223 -0.289 RESID 21 (K): N 116.636 116.636 116.182 0.454 RESID 21 (K): HA 3.773 3.773 3.900 -0.127 RESID 21 (K): C 175.224 175.224 175.653 -0.429 RESID 21 (K): CA 55.078 55.078 55.119 -0.041 RESID 21 (K): CB 30.517 30.517 30.556 -0.039 RESID 21 (K): H 7.553 7.553 7.337 0.216 RESID 22 (N): N 114.898 114.898 115.350 -0.452 RESID 22 (N): HA 4.302 4.302 4.397 -0.095 RESID 22 (N): C 174.073 174.073 174.128 -0.055 RESID 22 (N): CA 54.433 54.433 54.591 -0.158 RESID 22 (N): CB 37.017 37.017 37.619 -0.602 RESID 22 (N): H 7.640 7.640 7.765 -0.125 RESID 23 (W): N 120.563 120.563 119.364 1.199 RESID 23 (W): HA 5.241 5.241 5.068 0.173 RESID 23 (W): C 173.601 173.601 174.531 -0.930 RESID 23 (W): CA 51.820 51.820 53.855 -2.035 RESID 23 (W): CB 29.574 29.574 27.887 1.687 RESID 23 (W): H 8.692 8.692 7.600 1.092 RESID 24 (P): HA 4.459 4.459 4.420 0.039 RESID 24 (P): C 175.391 175.391 176.717 -1.326 RESID 24 (P): CA 62.098 62.098 62.685 -0.587 RESID 24 (P): CB 31.582 31.582 32.356 -0.774 RESID 25 (M): N 116.562 116.562 117.709 -1.147 RESID 25 (M): HA 4.751 4.751 4.733 0.018 RESID 25 (M): C 175.240 175.240 174.863 0.377 RESID 25 (M): CA 53.800 53.800 52.823 0.977 RESID 25 (M): CB 30.695 30.695 31.128 -0.433 RESID 25 (M): H 8.201 8.201 8.391 -0.190 RESID 26 (P): HA 4.324 4.324 4.649 -0.325 RESID 26 (P): C 174.890 174.890 176.139 -1.249 RESID 26 (P): CA 63.481 63.481 62.913 0.568 RESID 26 (P): CB 32.725 32.725 32.631 0.094 RESID 27 (S): N 116.608 116.608 115.621 0.987 RESID 27 (S): HA 4.781 4.781 4.723 0.058 RESID 27 (S): C 173.365 173.365 173.595 -0.230 RESID 27 (S): CA 57.219 57.219 58.468 -1.248 RESID 27 (S): CB 64.227 64.227 64.004 0.223 RESID 27 (S): H 8.555 8.555 8.521 0.034 RESID 28 (Y): N 125.256 125.256 123.301 1.955 RESID 28 (Y): HA 5.621 5.621 5.082 0.539 RESID 28 (Y): C 176.175 176.175 174.704 1.471 RESID 28 (Y): CA 57.563 57.563 57.821 -0.258 RESID 28 (Y): CB 41.861 41.861 40.814 1.047 RESID 28 (Y): H 8.939 8.939 8.611 0.328 RESID 29 (R): N 120.540 120.540 126.026 -5.486 RESID 29 (R): HA 4.542 4.542 4.724 -0.182 RESID 29 (R): C 173.134 173.134 175.048 -1.914 RESID 29 (R): CA 54.820 54.820 55.088 -0.268 RESID 29 (R): CB 34.721 34.721 34.184 0.537 RESID 29 (R): H 9.159 9.159 9.044 0.115 RESID 30 (C): HA 2.897 2.897 4.533 -1.636 RESID 30 (C): C 174.180 174.180 175.795 -1.615 RESID 30 (C): CA 58.719 58.719 60.557 -1.838 RESID 30 (C): CB 26.106 26.106 27.928 -1.822 RESID 31 (V): N 132.259 132.259 123.482 8.777 RESID 31 (V): HA 3.651 3.651 4.231 -0.580 RESID 31 (V): C 175.711 175.711 175.560 0.151 RESID 31 (V): CA 64.086 64.086 63.776 0.310 RESID 31 (V): CB 32.512 32.512 32.446 0.066 RESID 31 (V): H 8.659 8.659 8.505 0.154 RESID 32 (K): N 118.630 118.630 121.471 -2.841 RESID 32 (K): HA 4.360 4.360 4.603 -0.243 RESID 32 (K): C 173.015 173.015 174.574 -1.559 RESID 32 (K): CA 56.402 56.402 55.724 0.678 RESID 32 (K): CB 36.004 36.004 35.196 0.808 RESID 32 (K): H 7.673 7.673 8.169 -0.496 RESID 33 (E): N 125.800 125.800 126.195 -0.395 RESID 33 (E): HA 4.853 4.853 4.769 0.084 RESID 33 (E): C 175.060 175.060 175.761 -0.701 RESID 33 (E): CA 54.564 54.564 54.687 -0.123 RESID 33 (E): CB 32.137 32.137 32.472 -0.335 RESID 33 (E): H 8.431 8.431 8.672 -0.241 RESID 34 (G): N 111.079 111.079 112.251 -1.172 RESID 34 (G): C 172.318 172.318 174.310 -1.992 RESID 34 (G): CA 44.641 44.641 44.573 0.068 RESID 34 (G): H 8.345 8.345 8.972 -0.627 RESID 35 (G): N 107.395 107.395 109.118 -1.723 RESID 35 (G): C 171.757 171.757 173.511 -1.754 RESID 35 (G): CA 43.737 43.737 44.994 -1.257 RESID 35 (G): H 8.184 8.184 7.810 0.374 RESID 36 (P): HA 4.476 4.476 4.196 0.280 RESID 36 (P): C 177.171 177.171 177.456 -0.285 RESID 36 (P): CA 62.263 62.263 65.944 -3.681 RESID 36 (P): CB 32.261 32.261 31.908 0.353 RESID 37 (A): N 120.595 120.595 114.424 6.171 RESID 37 (A): HA 3.823 3.823 4.285 -0.462 RESID 37 (A): C 178.547 178.547 177.655 0.892 RESID 37 (A): CA 55.493 55.493 52.949 2.545 RESID 37 (A): CB 18.551 18.551 18.647 -0.096 RESID 37 (A): H 8.580 8.580 7.799 0.781 RESID 38 (H): HA 4.615 4.615 4.596 0.019 RESID 38 (H): C 174.890 174.890 174.454 0.436 RESID 38 (H): CA 55.861 55.861 57.061 -1.200 RESID 38 (H): CB 30.360 30.360 29.510 0.850 RESID 39 (A): N 128.271 128.271 121.819 6.452 RESID 39 (A): HA 4.474 4.474 4.385 0.089 RESID 39 (A): C 174.351 174.351 176.548 -2.197 RESID 39 (A): CA 51.316 51.316 51.700 -0.384 RESID 39 (A): CB 18.111 18.111 19.681 -1.570 RESID 39 (A): H 7.697 7.697 7.752 -0.055 RESID 40 (K): N 121.927 121.927 119.997 1.930 RESID 40 (K): HA 4.118 4.118 4.151 -0.033 RESID 40 (K): C 177.551 177.551 175.085 2.466 RESID 40 (K): CA 56.144 56.144 54.506 1.638 RESID 40 (K): CB 33.072 33.072 31.789 1.283 RESID 40 (K): H 7.990 7.990 7.700 0.290 RESID 41 (R): N 119.572 119.572 116.583 2.989 RESID 41 (R): HA 4.638 4.638 4.071 0.567 RESID 41 (R): C 174.770 174.770 175.173 -0.403 RESID 41 (R): CA 53.478 53.478 55.139 -1.661 RESID 41 (R): CB 33.390 33.390 30.250 3.140 RESID 41 (R): H 8.296 8.296 7.247 1.049 RESID 42 (F): N 120.381 120.381 122.839 -2.458 RESID 42 (F): HA 5.047 5.047 5.107 -0.060 RESID 42 (F): C 174.407 174.407 175.656 -1.249 RESID 42 (F): CA 57.026 57.026 55.495 1.531 RESID 42 (F): CB 43.129 43.129 41.313 1.816 RESID 42 (F): H 9.339 9.339 8.790 0.549 RESID 43 (T): N 117.999 117.999 117.211 0.788 RESID 43 (T): HA 4.704 4.704 4.850 -0.146 RESID 43 (T): C 173.713 173.713 172.867 0.846 RESID 43 (T): CA 62.117 62.117 61.475 0.642 RESID 43 (T): CB 70.104 70.104 71.447 -1.343 RESID 43 (T): H 8.949 8.949 9.048 -0.099 RESID 44 (F): N 129.592 129.592 125.239 4.353 RESID 44 (F): HA 5.395 5.395 5.013 0.382 RESID 44 (F): C 173.221 173.221 172.811 0.410 RESID 44 (F): CA 56.423 56.423 56.405 0.018 RESID 44 (F): CB 43.917 43.917 42.597 1.320 RESID 44 (F): H 10.048 10.048 8.753 1.295 RESID 45 (G): N 105.921 105.921 109.089 -3.168 RESID 45 (G): C 172.774 172.774 171.476 1.298 RESID 45 (G): CA 43.538 43.538 43.275 0.263 RESID 45 (G): H 9.290 9.290 7.803 1.487 RESID 46 (V): N 121.311 121.311 121.584 -0.273 RESID 46 (V): HA 5.350 5.350 4.649 0.701 RESID 46 (V): C 171.140 171.140 174.845 -3.705 RESID 46 (V): CA 58.832 58.832 59.815 -0.983 RESID 46 (V): CB 36.387 36.387 34.267 2.120 RESID 46 (V): H 8.906 8.906 7.832 1.074 RESID 47 (R): N 122.102 122.102 120.736 1.366 RESID 47 (R): HA 4.571 4.571 5.122 -0.551 RESID 47 (R): C 173.683 173.683 174.425 -0.742 RESID 47 (R): CA 54.958 54.958 54.531 0.427 RESID 47 (R): CB 35.716 35.716 33.819 1.897 RESID 47 (R): H 8.008 8.008 7.853 0.155 RESID 48 (V): N 117.391 117.391 120.429 -3.038 RESID 48 (V): HA 4.787 4.787 4.498 0.289 RESID 48 (V): C 172.777 172.777 173.977 -1.200 RESID 48 (V): CA 59.970 59.970 60.530 -0.560 RESID 48 (V): CB 36.312 36.312 36.051 0.261 RESID 48 (V): H 8.103 8.103 9.218 -1.115 RESID 49 (N): N 127.065 127.065 121.826 5.239 RESID 49 (N): HA 3.536 3.536 4.409 -0.873 RESID 49 (N): C 174.221 174.221 174.105 0.116 RESID 49 (N): CA 50.607 50.607 51.901 -1.294 RESID 49 (N): CB 34.742 34.742 38.038 -3.296 RESID 49 (N): H 8.543 8.543 8.697 -0.154 RESID 50 (T): N 114.402 114.402 115.603 -1.201 RESID 50 (T): HA 2.159 2.159 2.889 -0.730 RESID 50 (T): C 175.168 175.168 175.345 -0.177 RESID 50 (T): CA 61.126 61.126 61.351 -0.225 RESID 50 (T): CB 69.987 69.987 68.730 1.257 RESID 50 (T): H 6.801 6.801 7.882 -1.081 RESID 51 (S): N 114.587 114.587 120.581 -5.994 RESID 51 (S): HA 4.105 4.105 3.988 0.117 RESID 51 (S): C 174.760 174.760 175.063 -0.303 RESID 51 (S): CA 59.958 59.958 61.412 -1.454 RESID 51 (S): CB 63.115 63.115 63.372 -0.257 RESID 51 (S): H 6.797 6.797 8.472 -1.675 RESID 52 (D): N 117.329 117.329 117.761 -0.432 RESID 52 (D): HA 4.589 4.589 4.555 0.034 RESID 52 (D): C 177.236 177.236 176.910 0.326 RESID 52 (D): CA 54.550 54.550 54.725 -0.175 RESID 52 (D): CB 40.606 40.606 40.927 -0.321 RESID 52 (D): H 8.784 8.784 8.133 0.651 RESID 53 (R): N 118.330 118.330 119.412 -1.082 RESID 53 (R): HA 4.496 4.496 4.581 -0.085 RESID 53 (R): C 176.062 176.062 175.970 0.092 RESID 53 (R): CA 55.050 55.050 55.950 -0.900 RESID 53 (R): CB 31.441 31.441 33.448 -2.007 RESID 53 (R): H 7.666 7.666 8.019 -0.353 RESID 54 (G): N 110.510 110.510 107.024 3.486 RESID 54 (G): C 177.680 177.680 172.363 5.317 RESID 54 (G): CA 44.677 44.677 44.276 0.401 RESID 54 (G): H 7.248 7.248 7.871 -0.623 RESID 55 (W): N 123.328 123.328 123.054 0.274 RESID 55 (W): HA 4.919 4.919 4.690 0.229 RESID 55 (W): C 178.873 178.873 177.193 1.680 RESID 55 (W): CA 58.117 58.117 57.678 0.439 RESID 55 (W): CB 29.774 29.774 29.714 0.060 RESID 55 (W): H 8.289 8.289 8.320 -0.031 RESID 56 (T): N 114.627 114.627 118.576 -3.949 RESID 56 (T): HA 4.329 4.329 4.255 0.074 RESID 56 (T): C 175.261 175.261 174.660 0.601 RESID 56 (T): CA 61.698 61.698 61.591 0.107 RESID 56 (T): CB 72.359 72.359 69.927 2.432 RESID 56 (T): H 8.972 8.972 8.564 0.408 RESID 57 (D): N 120.151 120.151 121.360 -1.209 RESID 57 (D): HA 4.445 4.445 4.429 0.016 RESID 57 (D): C 175.710 175.710 176.331 -0.621 RESID 57 (D): CA 55.377 55.377 54.999 0.378 RESID 57 (D): CB 40.872 40.872 41.063 -0.191 RESID 57 (D): H 8.379 8.379 8.414 -0.035 RESID 58 (E): N 122.449 122.449 124.207 -1.758 RESID 58 (E): HA 4.465 4.465 4.550 -0.085 RESID 58 (E): C 176.412 176.412 176.770 -0.358 RESID 58 (E): CA 55.471 55.471 56.726 -1.255 RESID 58 (E): CB 31.058 31.058 29.993 1.065 RESID 58 (E): H 8.581 8.581 8.596 -0.015 RESID 59 (C): N 126.725 126.725 128.008 -1.283 RESID 59 (C): HA 4.695 4.695 4.501 0.194 RESID 59 (C): C 173.364 173.364 174.218 -0.854 RESID 59 (C): CA 58.920 58.920 57.617 1.303 RESID 59 (C): CB 29.684 29.684 26.070 3.615 RESID 59 (C): H 8.671 8.671 8.879 -0.208 RESID 60 (I): N 126.614 126.614 126.854 -0.240 RESID 60 (I): HA 4.693 4.693 4.116 0.577 RESID 60 (I): C 176.175 176.175 176.992 -0.817 RESID 60 (I): CA 60.776 60.776 61.424 -0.648 RESID 60 (I): CB 38.346 38.346 37.954 0.392 RESID 60 (I): H 8.735 8.735 8.068 0.667 RESID 61 (G): N 112.366 112.366 117.269 -4.903 RESID 61 (G): C 171.844 171.844 173.341 -1.497 RESID 61 (G): CA 44.283 44.283 44.115 0.168 RESID 61 (G): H 8.610 8.610 8.775 -0.165 RESID 62 (E): N 115.030 115.030 120.060 -5.030 RESID 62 (E): HA 4.545 4.545 4.653 -0.108 RESID 62 (E): C 174.927 174.927 174.551 0.376 RESID 62 (E): CA 53.882 53.882 53.939 -0.057 RESID 62 (E): CB 30.349 30.349 30.100 0.249 RESID 62 (E): H 8.214 8.214 8.121 0.093 RESID 63 (P): HA 4.864 4.864 4.464 0.400 RESID 63 (P): C 178.286 178.286 176.359 1.927 RESID 63 (P): CA 62.260 62.260 63.256 -0.996 RESID 63 (P): CB 31.267 31.267 31.499 -0.232 RESID 64 (M): N 123.505 123.505 125.120 -1.615 RESID 64 (M): HA 5.530 5.530 4.920 0.610 RESID 64 (M): C 176.337 176.337 175.141 1.196 RESID 64 (M): CA 51.674 51.674 51.630 0.044 RESID 64 (M): CB 37.597 37.597 33.581 4.016 RESID 64 (M): H 9.267 9.267 8.880 0.387 RESID 65 (P): HA 5.086 5.086 4.306 0.780 RESID 65 (P): C 174.862 174.862 175.969 -1.107 RESID 65 (P): CA 63.666 63.666 63.538 0.128 RESID 65 (P): CB 32.527 32.527 31.649 0.878 RESID 66 (S): N 109.598 109.598 111.823 -2.225 RESID 66 (S): HA 4.813 4.813 4.810 0.003 RESID 66 (S): C 173.368 173.368 175.196 -1.828 RESID 66 (S): CA 55.463 55.463 55.857 -0.394 RESID 66 (S): CB 66.775 66.775 65.463 1.312 RESID 66 (S): H 7.165 7.165 7.270 -0.105 RESID 67 (V): N 124.347 124.347 125.487 -1.140 RESID 67 (V): HA 2.830 2.830 3.923 -1.093 RESID 67 (V): C 177.116 177.116 176.961 0.155 RESID 67 (V): CA 66.829 66.829 65.495 1.334 RESID 67 (V): CB 31.324 31.324 31.525 -0.201 RESID 67 (V): H 8.522 8.522 8.805 -0.283 RESID 68 (K): N 118.639 118.639 120.676 -2.037 RESID 68 (K): HA 3.469 3.469 3.972 -0.503 RESID 68 (K): C 178.286 178.286 178.352 -0.066 RESID 68 (K): CA 60.350 60.350 59.833 0.517 RESID 68 (K): CB 32.364 32.364 32.303 0.061 RESID 68 (K): H 8.098 8.098 7.706 0.392 RESID 69 (K): N 115.388 115.388 118.107 -2.719 RESID 69 (K): HA 4.094 4.094 4.180 -0.086 RESID 69 (K): C 179.694 179.694 178.812 0.882 RESID 69 (K): CA 58.828 58.828 58.975 -0.147 RESID 69 (K): CB 32.839 32.839 32.301 0.538 RESID 69 (K): H 7.499 7.499 7.899 -0.401 RESID 70 (A): N 124.226 124.226 123.922 0.304 RESID 70 (A): HA 4.149 4.149 4.191 -0.042 RESID 70 (A): C 181.217 181.217 179.364 1.853 RESID 70 (A): CA 55.716 55.716 55.517 0.199 RESID 70 (A): CB 20.510 20.510 18.611 1.899 RESID 70 (A): H 8.296 8.296 8.131 0.165 RESID 71 (K): N 120.522 120.522 117.904 2.618 RESID 71 (K): HA 3.643 3.643 4.045 -0.402 RESID 71 (K): C 177.937 177.937 178.576 -0.639 RESID 71 (K): CA 61.087 61.087 59.519 1.569 RESID 71 (K): CB 32.128 32.128 31.635 0.493 RESID 71 (K): H 8.385 8.385 7.488 0.897 RESID 72 (D): N 119.428 119.428 120.737 -1.309 RESID 72 (D): HA 4.306 4.306 4.413 -0.107 RESID 72 (D): C 177.042 177.042 178.877 -1.835 RESID 72 (D): CA 58.140 58.140 57.550 0.590 RESID 72 (D): CB 40.125 40.125 40.686 -0.561 RESID 72 (D): H 8.029 8.029 8.171 -0.142 RESID 73 (S): N 111.435 111.435 115.435 -4.000 RESID 73 (S): HA 4.243 4.243 4.194 0.049 RESID 73 (S): C 177.000 177.000 176.636 0.364 RESID 73 (S): CA 63.579 63.579 61.804 1.775 RESID 73 (S): CB 60.947 60.947 63.099 -2.152 RESID 73 (S): H 7.785 7.785 8.394 -0.609 RESID 74 (A): N 120.363 120.363 124.665 -4.302 RESID 74 (A): HA 3.963 3.963 4.082 -0.119 RESID 74 (A): C 178.170 178.170 179.133 -0.963 RESID 74 (A): CA 55.498 55.498 54.708 0.790 RESID 74 (A): CB 17.911 17.911 18.356 -0.445 RESID 74 (A): H 7.472 7.472 7.843 -0.371 RESID 75 (A): N 118.116 118.116 121.609 -3.493 RESID 75 (A): HA 3.948 3.948 4.121 -0.173 RESID 75 (A): C 179.341 179.341 179.577 -0.236 RESID 75 (A): CA 55.660 55.660 55.213 0.447 RESID 75 (A): CB 18.942 18.942 18.479 0.463 RESID 75 (A): H 8.653 8.653 8.438 0.215 RESID 76 (V): N 115.858 115.858 117.846 -1.988 RESID 76 (V): HA 3.656 3.656 3.733 -0.077 RESID 76 (V): C 178.051 178.051 177.870 0.181 RESID 76 (V): CA 66.651 66.651 67.148 -0.497 RESID 76 (V): CB 31.847 31.847 31.687 0.160 RESID 76 (V): H 8.124 8.124 7.573 0.551 RESID 77 (L): N 119.881 119.881 118.820 1.061 RESID 77 (L): HA 4.189 4.189 4.069 0.120 RESID 77 (L): C 179.692 179.692 178.905 0.787 RESID 77 (L): CA 57.584 57.584 57.161 0.423 RESID 77 (L): CB 41.916 41.916 41.658 0.258 RESID 77 (L): H 7.038 7.038 7.398 -0.360 RESID 78 (L): N 122.083 122.083 121.771 0.312 RESID 78 (L): HA 4.528 4.528 4.109 0.419 RESID 78 (L): C 178.601 178.601 178.556 0.045 RESID 78 (L): CA 57.458 57.458 57.779 -0.321 RESID 78 (L): CB 41.254 41.254 42.089 -0.835 RESID 78 (L): H 7.694 7.694 8.072 -0.378 RESID 79 (L): N 120.548 120.548 117.843 2.705 RESID 79 (L): HA 3.864 3.864 4.110 -0.246 RESID 79 (L): C 178.861 178.861 177.986 0.875 RESID 79 (L): CA 58.477 58.477 57.648 0.829 RESID 79 (L): CB 41.618 41.618 41.074 0.544 RESID 79 (L): H 8.671 8.671 8.368 0.303 RESID 80 (E): N 117.398 117.398 115.925 1.473 RESID 80 (E): HA 4.059 4.059 4.239 -0.180 RESID 80 (E): C 178.957 178.957 178.968 -0.011 RESID 80 (E): CA 59.336 59.336 58.042 1.294 RESID 80 (E): CB 29.381 29.381 29.819 -0.438 RESID 80 (E): H 7.613 7.613 7.414 0.199 RESID 81 (L): N 120.633 120.633 121.080 -0.447 RESID 81 (L): HA 4.160 4.160 4.084 0.076 RESID 81 (L): C 180.162 180.162 179.156 1.006 RESID 81 (L): CA 58.113 58.113 57.768 0.345 RESID 81 (L): CB 42.057 42.057 42.208 -0.151 RESID 81 (L): H 7.656 7.656 7.417 0.239 RESID 82 (L): N 118.949 118.949 117.330 1.619 RESID 82 (L): HA 4.163 4.163 4.283 -0.120 RESID 82 (L): C 178.289 178.289 177.885 0.404 RESID 82 (L): CA 57.855 57.855 56.834 1.020 RESID 82 (L): CB 42.018 42.018 41.038 0.980 RESID 82 (L): H 8.583 8.583 8.237 0.346 RESID 83 (N): N 116.570 116.570 116.132 0.438 RESID 83 (N): HA 4.729 4.729 4.717 0.012 RESID 83 (N): C 174.784 174.784 175.492 -0.708 RESID 83 (N): CA 53.739 53.739 54.036 -0.297 RESID 83 (N): CB 39.148 39.148 39.355 -0.207 RESID 83 (N): H 7.920 7.920 7.507 0.413 RESID 84 (K): N 120.363 120.363 120.182 0.181 RESID 84 (K): HA 4.404 4.404 4.581 -0.177 RESID 84 (K): C 175.910 175.910 175.099 0.811 RESID 84 (K): CA 56.836 56.836 54.956 1.880 RESID 84 (K): CB 32.999 32.999 32.290 0.709 RESID 84 (K): H 7.593 7.593 7.661 -0.068 N HA C CA CB H RESID 17 (I): 0.661 -0.352 -1.220 1.382 0.294 -0.189 RESID 18 (C): -1.094 -0.337 -0.470 1.677 -0.868 -0.277 RESID 19 (L): -3.472 -0.211 1.349 0.099 0.200 -0.439 RESID 20 (R): -0.748 -0.026 0.454 0.126 -0.126 -0.289 RESID 21 (K): 0.454 -0.127 -0.429 -0.041 -0.039 0.216 RESID 22 (N): -0.452 -0.095 -0.055 -0.158 -0.602 -0.125 RESID 23 (W): 1.199 0.173 -0.930 -2.035 1.687 1.092 RESID 24 (P): ----- 0.039 -1.326 -0.587 -0.774 ----- RESID 25 (M): -1.147 0.018 0.377 0.977 -0.433 -0.190 RESID 26 (P): ----- -0.325 -1.249 0.568 0.094 ----- RESID 27 (S): 0.987 0.058 -0.230 -1.248 0.223 0.034 RESID 28 (Y): 1.955 0.539 1.471 -0.258 1.047 0.328 RESID 29 (R): -5.486 -0.182 -1.914 -0.268 0.537 0.115 RESID 30 (C): ----- -1.636 -1.615 -1.838 -1.822 ----- RESID 31 (V): 8.777 -0.580 0.151 0.310 0.066 0.154 RESID 32 (K): -2.841 -0.243 -1.559 0.678 0.808 -0.496 RESID 33 (E): -0.395 0.084 -0.701 -0.123 -0.335 -0.241 RESID 34 (G): -1.172 ----- -1.992 0.068 ----- -0.627 RESID 35 (G): -1.723 ----- -1.754 -1.257 ----- 0.374 RESID 36 (P): ----- 0.280 -0.285 -3.681 0.353 ----- RESID 37 (A): 6.171 -0.462 0.892 2.545 -0.096 0.781 RESID 38 (H): ----- 0.019 0.436 -1.200 0.850 ----- RESID 39 (A): 6.452 0.089 -2.197 -0.384 -1.570 -0.055 RESID 40 (K): 1.930 -0.033 2.466 1.638 1.283 0.290 RESID 41 (R): 2.989 0.567 -0.403 -1.661 3.140 1.049 RESID 42 (F): -2.458 -0.060 -1.249 1.531 1.816 0.549 RESID 43 (T): 0.788 -0.146 0.846 0.642 -1.343 -0.099 RESID 44 (F): 4.353 0.382 0.410 0.018 1.320 1.295 RESID 45 (G): -3.168 ----- 1.298 0.263 ----- 1.487 RESID 46 (V): -0.273 0.701 -3.705 -0.983 2.120 1.074 RESID 47 (R): 1.366 -0.551 -0.742 0.427 1.897 0.155 RESID 48 (V): -3.038 0.289 -1.200 -0.560 0.261 -1.115 RESID 49 (N): 5.239 -0.873 0.116 -1.294 -3.296 -0.154 RESID 50 (T): -1.201 -0.730 -0.177 -0.225 1.257 -1.081 RESID 51 (S): -5.994 0.117 -0.303 -1.454 -0.257 -1.675 RESID 52 (D): -0.432 0.034 0.326 -0.175 -0.321 0.651 RESID 53 (R): -1.082 -0.085 0.092 -0.900 -2.007 -0.353 RESID 54 (G): 3.486 ----- 5.317 0.401 ----- -0.623 RESID 55 (W): 0.274 0.229 1.680 0.439 0.060 -0.031 RESID 56 (T): -3.949 0.074 0.601 0.107 2.432 0.408 RESID 57 (D): -1.209 0.016 -0.621 0.378 -0.191 -0.035 RESID 58 (E): -1.758 -0.085 -0.358 -1.255 1.065 -0.015 RESID 59 (C): -1.283 0.194 -0.854 1.303 3.615 -0.208 RESID 60 (I): -0.240 0.577 -0.817 -0.648 0.392 0.667 RESID 61 (G): -4.903 ----- -1.497 0.168 ----- -0.165 RESID 62 (E): -5.030 -0.108 0.376 -0.057 0.249 0.093 RESID 63 (P): ----- 0.400 1.927 -0.996 -0.232 ----- RESID 64 (M): -1.615 0.610 1.196 0.044 4.016 0.387 RESID 65 (P): ----- 0.780 -1.107 0.128 0.878 ----- RESID 66 (S): -2.225 0.003 -1.828 -0.394 1.312 -0.105 RESID 67 (V): -1.140 -1.093 0.155 1.334 -0.201 -0.283 RESID 68 (K): -2.037 -0.503 -0.066 0.517 0.061 0.392 RESID 69 (K): -2.719 -0.086 0.882 -0.147 0.538 -0.401 RESID 70 (A): 0.304 -0.042 1.853 0.199 1.899 0.165 RESID 71 (K): 2.618 -0.402 -0.639 1.569 0.493 0.897 RESID 72 (D): -1.309 -0.107 -1.835 0.590 -0.561 -0.142 RESID 73 (S): -4.000 0.049 0.364 1.775 -2.152 -0.609 RESID 74 (A): -4.302 -0.119 -0.963 0.790 -0.445 -0.371 RESID 75 (A): -3.493 -0.173 -0.236 0.447 0.463 0.215 RESID 76 (V): -1.988 -0.077 0.181 -0.497 0.160 0.551 RESID 77 (L): 1.061 0.120 0.787 0.423 0.258 -0.360 RESID 78 (L): 0.312 0.419 0.045 -0.321 -0.835 -0.378 RESID 79 (L): 2.705 -0.246 0.875 0.829 0.544 0.303 RESID 80 (E): 1.473 -0.180 -0.011 1.294 -0.438 0.199 RESID 81 (L): -0.447 0.076 1.006 0.345 -0.151 0.239 RESID 82 (L): 1.619 -0.120 0.404 1.020 0.980 0.346 RESID 83 (N): 0.438 0.012 -0.708 -0.297 -0.207 0.413 RESID 84 (K): 0.181 -0.177 0.811 1.880 0.709 -0.068 DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 62 Average Difference: 0.389 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 74 Average Difference: 0.042 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 1.307 ppm Count: 69 Average Difference: 0.107 +/- 1.312 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 69 Average Difference: -0.055 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 64 Average Difference: -0.313 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 62 Average Difference: -0.055 +/- 0.568 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 121.168 -1.787 RESID 16 (D): HA 4.340 4.340 4.361 -0.021 RESID 16 (D): C 178.935 178.935 177.888 1.047 RESID 16 (D): CA 57.708 57.708 57.424 0.284 RESID 16 (D): CB 40.681 40.681 40.922 -0.241 RESID 16 (D): H 8.320 8.320 8.565 -0.245 RESID 17 (I): N 121.475 121.475 119.614 1.861 RESID 17 (I): HA 3.546 3.546 3.777 -0.231 RESID 17 (I): C 177.116 177.116 177.723 -0.607 RESID 17 (I): CA 65.233 65.233 64.412 0.821 RESID 17 (I): CB 37.701 37.701 37.525 0.176 RESID 17 (I): H 7.793 7.793 8.340 -0.547 RESID 18 (C): N 117.506 117.506 117.896 -0.390 RESID 18 (C): HA 3.942 3.942 4.323 -0.381 RESID 18 (C): C 176.671 176.671 176.969 -0.298 RESID 18 (C): CA 64.624 64.624 62.989 1.635 RESID 18 (C): CB 25.965 25.965 27.074 -1.109 RESID 18 (C): H 7.823 7.823 7.807 0.016 RESID 19 (L): N 118.832 118.832 122.109 -3.277 RESID 19 (L): HA 4.096 4.096 4.056 0.040 RESID 19 (L): C 180.698 180.698 179.664 1.034 RESID 19 (L): CA 57.937 57.937 57.777 0.160 RESID 19 (L): CB 42.066 42.066 41.995 0.071 RESID 19 (L): H 8.101 8.101 8.466 -0.365 RESID 20 (R): N 119.443 119.443 120.310 -0.867 RESID 20 (R): HA 3.934 3.934 3.970 -0.036 RESID 20 (R): C 178.169 178.169 177.622 0.547 RESID 20 (R): CA 58.875 58.875 58.812 0.063 RESID 20 (R): CB 29.980 29.980 30.078 -0.098 RESID 20 (R): H 7.934 7.934 8.298 -0.364 RESID 21 (K): N 116.636 116.636 116.149 0.487 RESID 21 (K): HA 3.773 3.773 3.886 -0.113 RESID 21 (K): C 175.224 175.224 175.331 -0.107 RESID 21 (K): CA 55.078 55.078 55.327 -0.249 RESID 21 (K): CB 30.517 30.517 30.553 -0.036 RESID 21 (K): H 7.553 7.553 7.316 0.237 RESID 22 (N): N 114.898 114.898 115.705 -0.807 RESID 22 (N): HA 4.302 4.302 4.332 -0.030 RESID 22 (N): C 174.073 174.073 174.224 -0.151 RESID 22 (N): CA 54.433 54.433 54.310 0.122 RESID 22 (N): CB 37.017 37.017 37.093 -0.076 RESID 22 (N): H 7.640 7.640 7.491 0.149 RESID 23 (W): N 120.563 120.563 120.206 0.357 RESID 23 (W): HA 5.241 5.241 5.159 0.082 RESID 23 (W): C 173.601 173.601 174.764 -1.163 RESID 23 (W): CA 51.820 51.820 54.078 -2.258 RESID 23 (W): CB 29.574 29.574 28.953 0.621 RESID 23 (W): H 8.692 8.692 7.583 1.109 RESID 24 (P): HA 4.459 4.459 4.578 -0.119 RESID 24 (P): C 175.391 175.391 176.451 -1.060 RESID 24 (P): CA 62.098 62.098 62.284 -0.186 RESID 24 (P): CB 31.582 31.582 32.495 -0.913 RESID 25 (M): N 116.562 116.562 119.695 -3.133 RESID 25 (M): HA 4.751 4.751 4.748 0.003 RESID 25 (M): C 175.240 175.240 175.465 -0.225 RESID 25 (M): CA 53.800 53.800 52.013 1.787 RESID 25 (M): CB 30.695 30.695 30.534 0.161 RESID 25 (M): H 8.201 8.201 8.423 -0.222 RESID 26 (P): HA 4.324 4.324 4.546 -0.222 RESID 26 (P): C 174.890 174.890 176.332 -1.442 RESID 26 (P): CA 63.481 63.481 62.927 0.554 RESID 26 (P): CB 32.725 32.725 32.473 0.252 RESID 27 (S): N 116.608 116.608 115.287 1.321 RESID 27 (S): HA 4.781 4.781 4.674 0.107 RESID 27 (S): C 173.365 173.365 173.690 -0.325 RESID 27 (S): CA 57.219 57.219 58.564 -1.345 RESID 27 (S): CB 64.227 64.227 64.146 0.081 RESID 27 (S): H 8.555 8.555 8.551 0.004 RESID 28 (Y): N 125.256 125.256 123.004 2.252 RESID 28 (Y): HA 5.621 5.621 5.071 0.550 RESID 28 (Y): C 176.175 176.175 174.383 1.792 RESID 28 (Y): CA 57.563 57.563 57.833 -0.270 RESID 28 (Y): CB 41.861 41.861 40.854 1.007 RESID 28 (Y): H 8.939 8.939 8.564 0.375 RESID 29 (R): N 120.540 120.540 125.054 -4.514 RESID 29 (R): HA 4.542 4.542 4.727 -0.185 RESID 29 (R): C 173.134 173.134 174.846 -1.712 RESID 29 (R): CA 54.820 54.820 55.270 -0.450 RESID 29 (R): CB 34.721 34.721 34.241 0.480 RESID 29 (R): H 9.159 9.159 9.030 0.129 RESID 30 (C): HA 2.897 2.897 4.559 -1.662 RESID 30 (C): C 174.180 174.180 175.995 -1.815 RESID 30 (C): CA 58.719 58.719 59.990 -1.271 RESID 30 (C): CB 26.106 26.106 28.341 -2.235 RESID 31 (V): N 132.259 132.259 121.786 10.473 RESID 31 (V): HA 3.651 3.651 4.142 -0.491 RESID 31 (V): C 175.711 175.711 175.531 0.180 RESID 31 (V): CA 64.086 64.086 63.299 0.787 RESID 31 (V): CB 32.512 32.512 32.096 0.416 RESID 31 (V): H 8.659 8.659 8.477 0.182 RESID 32 (K): N 118.630 118.630 121.451 -2.821 RESID 32 (K): HA 4.360 4.360 4.663 -0.303 RESID 32 (K): C 173.015 173.015 173.973 -0.958 RESID 32 (K): CA 56.402 56.402 55.529 0.873 RESID 32 (K): CB 36.004 36.004 35.075 0.929 RESID 32 (K): H 7.673 7.673 8.127 -0.454 RESID 33 (E): N 125.800 125.800 124.241 1.559 RESID 33 (E): HA 4.853 4.853 5.142 -0.289 RESID 33 (E): C 175.060 175.060 175.555 -0.495 RESID 33 (E): CA 54.564 54.564 55.142 -0.578 RESID 33 (E): CB 32.137 32.137 33.307 -1.170 RESID 33 (E): H 8.431 8.431 8.515 -0.084 RESID 34 (G): N 111.079 111.079 110.861 0.218 RESID 34 (G): C 172.318 172.318 173.553 -1.235 RESID 34 (G): CA 44.641 44.641 45.342 -0.701 RESID 34 (G): H 8.345 8.345 8.788 -0.443 RESID 35 (G): N 107.395 107.395 106.591 0.804 RESID 35 (G): C 171.757 171.757 172.349 -0.592 RESID 35 (G): CA 43.737 43.737 45.014 -1.277 RESID 35 (G): H 8.184 8.184 7.853 0.331 RESID 36 (P): HA 4.476 4.476 4.494 -0.018 RESID 36 (P): C 177.171 177.171 176.248 0.923 RESID 36 (P): CA 62.263 62.263 62.114 0.149 RESID 36 (P): CB 32.261 32.261 29.409 2.852 RESID 37 (A): N 120.595 120.595 122.839 -2.244 RESID 37 (A): HA 3.823 3.823 3.842 -0.019 RESID 37 (A): C 178.547 178.547 177.237 1.310 RESID 37 (A): CA 55.493 55.493 54.507 0.986 RESID 37 (A): CB 18.551 18.551 17.220 1.331 RESID 37 (A): H 8.580 8.580 8.463 0.117 RESID 38 (H): HA 4.615 4.615 4.616 -0.001 RESID 38 (H): C 174.890 174.890 174.739 0.151 RESID 38 (H): CA 55.861 55.861 56.292 -0.431 RESID 38 (H): CB 30.360 30.360 29.518 0.842 RESID 39 (A): N 128.271 128.271 122.570 5.701 RESID 39 (A): HA 4.474 4.474 4.449 0.025 RESID 39 (A): C 174.351 174.351 176.957 -2.606 RESID 39 (A): CA 51.316 51.316 51.242 0.074 RESID 39 (A): CB 18.111 18.111 19.177 -1.066 RESID 39 (A): H 7.697 7.697 7.629 0.068 RESID 40 (K): N 121.927 121.927 119.552 2.375 RESID 40 (K): HA 4.118 4.118 4.245 -0.127 RESID 40 (K): C 177.551 177.551 175.215 2.336 RESID 40 (K): CA 56.144 56.144 55.144 1.000 RESID 40 (K): CB 33.072 33.072 32.083 0.989 RESID 40 (K): H 7.990 7.990 8.234 -0.244 RESID 41 (R): N 119.572 119.572 117.639 1.933 RESID 41 (R): HA 4.638 4.638 4.323 0.315 RESID 41 (R): C 174.770 174.770 175.571 -0.801 RESID 41 (R): CA 53.478 53.478 55.189 -1.711 RESID 41 (R): CB 33.390 33.390 30.703 2.688 RESID 41 (R): H 8.296 8.296 7.289 1.007 RESID 42 (F): N 120.381 120.381 123.800 -3.419 RESID 42 (F): HA 5.047 5.047 5.388 -0.341 RESID 42 (F): C 174.407 174.407 175.699 -1.292 RESID 42 (F): CA 57.026 57.026 55.067 1.959 RESID 42 (F): CB 43.129 43.129 40.733 2.396 RESID 42 (F): H 9.339 9.339 8.944 0.395 RESID 43 (T): N 117.999 117.999 118.881 -0.882 RESID 43 (T): HA 4.704 4.704 4.802 -0.098 RESID 43 (T): C 173.713 173.713 172.595 1.118 RESID 43 (T): CA 62.117 62.117 61.392 0.725 RESID 43 (T): CB 70.104 70.104 70.803 -0.699 RESID 43 (T): H 8.949 8.949 9.361 -0.412 RESID 44 (F): N 129.592 129.592 126.501 3.091 RESID 44 (F): HA 5.395 5.395 4.997 0.398 RESID 44 (F): C 173.221 173.221 172.819 0.402 RESID 44 (F): CA 56.423 56.423 56.204 0.219 RESID 44 (F): CB 43.917 43.917 42.609 1.308 RESID 44 (F): H 10.048 10.048 8.811 1.237 RESID 45 (G): N 105.921 105.921 109.290 -3.369 RESID 45 (G): C 172.774 172.774 171.536 1.238 RESID 45 (G): CA 43.538 43.538 43.417 0.121 RESID 45 (G): H 9.290 9.290 7.754 1.536 RESID 46 (V): N 121.311 121.311 121.321 -0.010 RESID 46 (V): HA 5.350 5.350 4.790 0.560 RESID 46 (V): C 171.140 171.140 174.865 -3.725 RESID 46 (V): CA 58.832 58.832 59.578 -0.746 RESID 46 (V): CB 36.387 36.387 34.323 2.064 RESID 46 (V): H 8.906 8.906 7.880 1.026 RESID 47 (R): N 122.102 122.102 120.003 2.099 RESID 47 (R): HA 4.571 4.571 5.157 -0.586 RESID 47 (R): C 173.683 173.683 174.526 -0.843 RESID 47 (R): CA 54.958 54.958 54.618 0.340 RESID 47 (R): CB 35.716 35.716 33.663 2.053 RESID 47 (R): H 8.008 8.008 7.852 0.156 RESID 48 (V): N 117.391 117.391 120.669 -3.278 RESID 48 (V): HA 4.787 4.787 4.525 0.262 RESID 48 (V): C 172.777 172.777 173.968 -1.191 RESID 48 (V): CA 59.970 59.970 60.353 -0.383 RESID 48 (V): CB 36.312 36.312 35.712 0.600 RESID 48 (V): H 8.103 8.103 9.225 -1.122 RESID 49 (N): N 127.065 127.065 121.569 5.496 RESID 49 (N): HA 3.536 3.536 4.539 -1.003 RESID 49 (N): C 174.221 174.221 173.954 0.267 RESID 49 (N): CA 50.607 50.607 51.717 -1.109 RESID 49 (N): CB 34.742 34.742 38.239 -3.497 RESID 49 (N): H 8.543 8.543 8.672 -0.129 RESID 50 (T): N 114.402 114.402 115.966 -1.564 RESID 50 (T): HA 2.159 2.159 2.822 -0.663 RESID 50 (T): C 175.168 175.168 175.713 -0.545 RESID 50 (T): CA 61.126 61.126 61.273 -0.147 RESID 50 (T): CB 69.987 69.987 68.980 1.008 RESID 50 (T): H 6.801 6.801 7.873 -1.072 RESID 51 (S): N 114.587 114.587 120.127 -5.540 RESID 51 (S): HA 4.105 4.105 4.056 0.049 RESID 51 (S): C 174.760 174.760 174.625 0.135 RESID 51 (S): CA 59.958 59.958 61.391 -1.433 RESID 51 (S): CB 63.115 63.115 63.163 -0.048 RESID 51 (S): H 6.797 6.797 8.557 -1.760 RESID 52 (D): N 117.329 117.329 116.361 0.968 RESID 52 (D): HA 4.589 4.589 4.695 -0.106 RESID 52 (D): C 177.236 177.236 176.135 1.101 RESID 52 (D): CA 54.550 54.550 54.450 0.100 RESID 52 (D): CB 40.606 40.606 40.809 -0.203 RESID 52 (D): H 8.784 8.784 8.307 0.477 RESID 53 (R): N 118.330 118.330 118.576 -0.246 RESID 53 (R): HA 4.496 4.496 4.582 -0.086 RESID 53 (R): C 176.062 176.062 176.527 -0.465 RESID 53 (R): CA 55.050 55.050 56.506 -1.456 RESID 53 (R): CB 31.441 31.441 33.411 -1.970 RESID 53 (R): H 7.666 7.666 7.996 -0.330 RESID 54 (G): N 110.510 110.510 106.717 3.793 RESID 54 (G): C 177.680 177.680 172.733 4.947 RESID 54 (G): CA 44.677 44.677 44.301 0.376 RESID 54 (G): H 7.248 7.248 7.854 -0.606 RESID 55 (W): N 123.328 123.328 123.331 -0.003 RESID 55 (W): HA 4.919 4.919 4.831 0.088 RESID 55 (W): C 178.873 178.873 177.576 1.297 RESID 55 (W): CA 58.117 58.117 57.300 0.817 RESID 55 (W): CB 29.774 29.774 29.371 0.403 RESID 55 (W): H 8.289 8.289 8.326 -0.037 RESID 56 (T): N 114.627 114.627 117.753 -3.126 RESID 56 (T): HA 4.329 4.329 4.374 -0.045 RESID 56 (T): C 175.261 175.261 174.860 0.401 RESID 56 (T): CA 61.698 61.698 61.280 0.418 RESID 56 (T): CB 72.359 72.359 69.944 2.415 RESID 56 (T): H 8.972 8.972 8.562 0.410 RESID 57 (D): N 120.151 120.151 120.503 -0.352 RESID 57 (D): HA 4.445 4.445 4.411 0.034 RESID 57 (D): C 175.710 175.710 176.503 -0.793 RESID 57 (D): CA 55.377 55.377 54.122 1.255 RESID 57 (D): CB 40.872 40.872 41.171 -0.299 RESID 57 (D): H 8.379 8.379 8.351 0.028 RESID 58 (E): N 122.449 122.449 123.057 -0.608 RESID 58 (E): HA 4.465 4.465 4.388 0.077 RESID 58 (E): C 176.412 176.412 176.778 -0.366 RESID 58 (E): CA 55.471 55.471 56.990 -1.519 RESID 58 (E): CB 31.058 31.058 29.933 1.125 RESID 58 (E): H 8.581 8.581 8.558 0.023 RESID 59 (C): N 126.725 126.725 127.467 -0.742 RESID 59 (C): HA 4.695 4.695 4.529 0.166 RESID 59 (C): C 173.364 173.364 174.188 -0.824 RESID 59 (C): CA 58.920 58.920 57.437 1.483 RESID 59 (C): CB 29.684 29.684 25.937 3.747 RESID 59 (C): H 8.671 8.671 8.929 -0.258 RESID 60 (I): N 126.614 126.614 126.638 -0.024 RESID 60 (I): HA 4.693 4.693 4.249 0.444 RESID 60 (I): C 176.175 176.175 176.795 -0.620 RESID 60 (I): CA 60.776 60.776 60.609 0.167 RESID 60 (I): CB 38.346 38.346 37.140 1.206 RESID 60 (I): H 8.735 8.735 7.989 0.746 RESID 61 (G): N 112.366 112.366 116.885 -4.519 RESID 61 (G): C 171.844 171.844 173.611 -1.767 RESID 61 (G): CA 44.283 44.283 44.203 0.080 RESID 61 (G): H 8.610 8.610 8.689 -0.079 RESID 62 (E): N 115.030 115.030 120.282 -5.252 RESID 62 (E): HA 4.545 4.545 4.663 -0.118 RESID 62 (E): C 174.927 174.927 174.676 0.251 RESID 62 (E): CA 53.882 53.882 54.108 -0.226 RESID 62 (E): CB 30.349 30.349 30.130 0.219 RESID 62 (E): H 8.214 8.214 8.327 -0.113 RESID 63 (P): HA 4.864 4.864 4.506 0.358 RESID 63 (P): C 178.286 178.286 176.218 2.068 RESID 63 (P): CA 62.260 62.260 63.571 -1.311 RESID 63 (P): CB 31.267 31.267 31.850 -0.583 RESID 64 (M): N 123.505 123.505 125.072 -1.567 RESID 64 (M): HA 5.530 5.530 4.916 0.614 RESID 64 (M): C 176.337 176.337 175.037 1.300 RESID 64 (M): CA 51.674 51.674 51.592 0.082 RESID 64 (M): CB 37.597 37.597 34.262 3.335 RESID 64 (M): H 9.267 9.267 8.961 0.306 RESID 65 (P): HA 5.086 5.086 4.266 0.820 RESID 65 (P): C 174.862 174.862 176.164 -1.302 RESID 65 (P): CA 63.666 63.666 62.779 0.888 RESID 65 (P): CB 32.527 32.527 31.528 0.999 RESID 66 (S): N 109.598 109.598 112.035 -2.437 RESID 66 (S): HA 4.813 4.813 4.914 -0.101 RESID 66 (S): C 173.368 173.368 174.840 -1.472 RESID 66 (S): CA 55.463 55.463 56.876 -1.413 RESID 66 (S): CB 66.775 66.775 66.039 0.736 RESID 66 (S): H 7.165 7.165 7.386 -0.221 RESID 67 (V): N 124.347 124.347 124.081 0.266 RESID 67 (V): HA 2.830 2.830 4.053 -1.223 RESID 67 (V): C 177.116 177.116 176.704 0.412 RESID 67 (V): CA 66.829 66.829 65.037 1.792 RESID 67 (V): CB 31.324 31.324 31.501 -0.177 RESID 67 (V): H 8.522 8.522 8.835 -0.313 RESID 68 (K): N 118.639 118.639 119.982 -1.343 RESID 68 (K): HA 3.469 3.469 4.123 -0.654 RESID 68 (K): C 178.286 178.286 178.683 -0.397 RESID 68 (K): CA 60.350 60.350 58.952 1.398 RESID 68 (K): CB 32.364 32.364 31.974 0.390 RESID 68 (K): H 8.098 8.098 7.612 0.486 RESID 69 (K): N 115.388 115.388 118.749 -3.361 RESID 69 (K): HA 4.094 4.094 4.368 -0.274 RESID 69 (K): C 179.694 179.694 178.360 1.334 RESID 69 (K): CA 58.828 58.828 58.227 0.601 RESID 69 (K): CB 32.839 32.839 32.022 0.817 RESID 69 (K): H 7.499 7.499 7.605 -0.106 RESID 70 (A): N 124.226 124.226 124.825 -0.599 RESID 70 (A): HA 4.149 4.149 4.185 -0.036 RESID 70 (A): C 181.217 181.217 179.466 1.751 RESID 70 (A): CA 55.716 55.716 55.320 0.396 RESID 70 (A): CB 20.510 20.510 18.521 1.989 RESID 70 (A): H 8.296 8.296 7.985 0.311 RESID 71 (K): N 120.522 120.522 117.919 2.603 RESID 71 (K): HA 3.643 3.643 4.040 -0.398 RESID 71 (K): C 177.937 177.937 178.833 -0.896 RESID 71 (K): CA 61.087 61.087 60.146 0.941 RESID 71 (K): CB 32.128 32.128 31.985 0.143 RESID 71 (K): H 8.385 8.385 7.542 0.843 RESID 72 (D): N 119.428 119.428 118.838 0.590 RESID 72 (D): HA 4.306 4.306 4.403 -0.097 RESID 72 (D): C 177.042 177.042 178.657 -1.615 RESID 72 (D): CA 58.140 58.140 57.368 0.772 RESID 72 (D): CB 40.125 40.125 40.823 -0.698 RESID 72 (D): H 8.029 8.029 7.751 0.278 RESID 73 (S): N 111.435 111.435 115.458 -4.023 RESID 73 (S): HA 4.243 4.243 4.146 0.097 RESID 73 (S): C 177.000 177.000 176.501 0.499 RESID 73 (S): CA 63.579 63.579 61.622 1.957 RESID 73 (S): CB 60.947 60.947 63.157 -2.210 RESID 73 (S): H 7.785 7.785 8.120 -0.335 RESID 74 (A): N 120.363 120.363 123.246 -2.883 RESID 74 (A): HA 3.963 3.963 4.016 -0.053 RESID 74 (A): C 178.170 178.170 179.457 -1.287 RESID 74 (A): CA 55.498 55.498 54.913 0.585 RESID 74 (A): CB 17.911 17.911 18.430 -0.519 RESID 74 (A): H 7.472 7.472 7.705 -0.233 RESID 75 (A): N 118.116 118.116 121.318 -3.202 RESID 75 (A): HA 3.948 3.948 4.105 -0.157 RESID 75 (A): C 179.341 179.341 179.636 -0.295 RESID 75 (A): CA 55.660 55.660 55.056 0.605 RESID 75 (A): CB 18.942 18.942 18.424 0.518 RESID 75 (A): H 8.653 8.653 8.420 0.233 RESID 76 (V): N 115.858 115.858 117.667 -1.809 RESID 76 (V): HA 3.656 3.656 3.659 -0.003 RESID 76 (V): C 178.051 178.051 177.764 0.287 RESID 76 (V): CA 66.651 66.651 66.263 0.388 RESID 76 (V): CB 31.847 31.847 31.771 0.076 RESID 76 (V): H 8.124 8.124 7.580 0.544 RESID 77 (L): N 119.881 119.881 119.117 0.764 RESID 77 (L): HA 4.189 4.189 4.085 0.104 RESID 77 (L): C 179.692 179.692 178.806 0.886 RESID 77 (L): CA 57.584 57.584 56.954 0.630 RESID 77 (L): CB 41.916 41.916 41.588 0.328 RESID 77 (L): H 7.038 7.038 7.369 -0.331 RESID 78 (L): N 122.083 122.083 121.095 0.988 RESID 78 (L): HA 4.528 4.528 4.044 0.484 RESID 78 (L): C 178.601 178.601 179.185 -0.584 RESID 78 (L): CA 57.458 57.458 58.022 -0.564 RESID 78 (L): CB 41.254 41.254 41.842 -0.588 RESID 78 (L): H 7.694 7.694 8.020 -0.326 RESID 79 (L): N 120.548 120.548 117.836 2.712 RESID 79 (L): HA 3.864 3.864 4.023 -0.159 RESID 79 (L): C 178.861 178.861 179.201 -0.340 RESID 79 (L): CA 58.477 58.477 58.093 0.384 RESID 79 (L): CB 41.618 41.618 41.207 0.411 RESID 79 (L): H 8.671 8.671 8.030 0.641 RESID 80 (E): N 117.398 117.398 118.592 -1.194 RESID 80 (E): HA 4.059 4.059 4.058 0.001 RESID 80 (E): C 178.957 178.957 178.810 0.147 RESID 80 (E): CA 59.336 59.336 58.885 0.451 RESID 80 (E): CB 29.381 29.381 29.367 0.014 RESID 80 (E): H 7.613 7.613 7.530 0.083 RESID 81 (L): N 120.633 120.633 120.664 -0.031 RESID 81 (L): HA 4.160 4.160 4.058 0.102 RESID 81 (L): C 180.162 180.162 179.419 0.743 RESID 81 (L): CA 58.113 58.113 57.955 0.158 RESID 81 (L): CB 42.057 42.057 42.191 -0.134 RESID 81 (L): H 7.656 7.656 7.561 0.095 RESID 82 (L): N 118.949 118.949 119.037 -0.088 RESID 82 (L): HA 4.163 4.163 4.219 -0.056 RESID 82 (L): C 178.289 178.289 178.436 -0.147 RESID 82 (L): CA 57.855 57.855 57.579 0.276 RESID 82 (L): CB 42.018 42.018 41.103 0.915 RESID 82 (L): H 8.583 8.583 8.697 -0.114 RESID 83 (N): N 116.570 116.570 116.247 0.323 RESID 83 (N): HA 4.729 4.729 4.720 0.009 RESID 83 (N): C 174.784 174.784 175.288 -0.504 RESID 83 (N): CA 53.739 53.739 53.922 -0.183 RESID 83 (N): CB 39.148 39.148 38.959 0.189 RESID 83 (N): H 7.920 7.920 7.658 0.262 RESID 84 (K): N 120.363 120.363 119.844 0.519 RESID 84 (K): HA 4.404 4.404 4.631 -0.227 RESID 84 (K): C 175.910 175.910 175.330 0.580 RESID 84 (K): CA 56.836 56.836 54.932 1.904 RESID 84 (K): CB 32.999 32.999 32.606 0.393 RESID 84 (K): H 7.593 7.593 7.707 -0.114 N HA C CA CB H RESID 17 (I): 1.861 -0.231 -0.607 0.821 0.176 -0.547 RESID 18 (C): -0.390 -0.381 -0.298 1.635 -1.109 0.016 RESID 19 (L): -3.277 0.040 1.034 0.160 0.071 -0.365 RESID 20 (R): -0.867 -0.036 0.547 0.063 -0.098 -0.364 RESID 21 (K): 0.487 -0.113 -0.107 -0.249 -0.036 0.237 RESID 22 (N): -0.807 -0.030 -0.151 0.122 -0.076 0.149 RESID 23 (W): 0.357 0.082 -1.163 -2.258 0.621 1.109 RESID 24 (P): ----- -0.119 -1.060 -0.186 -0.913 ----- RESID 25 (M): -3.133 0.003 -0.225 1.787 0.161 -0.222 RESID 26 (P): ----- -0.222 -1.442 0.554 0.252 ----- RESID 27 (S): 1.321 0.107 -0.325 -1.345 0.081 0.004 RESID 28 (Y): 2.252 0.550 1.792 -0.270 1.007 0.375 RESID 29 (R): -4.514 -0.185 -1.712 -0.450 0.480 0.129 RESID 30 (C): ----- -1.662 -1.815 -1.271 -2.235 ----- RESID 31 (V): 10.473 -0.491 0.180 0.787 0.416 0.182 RESID 32 (K): -2.821 -0.303 -0.958 0.873 0.929 -0.454 RESID 33 (E): 1.559 -0.289 -0.495 -0.578 -1.170 -0.084 RESID 34 (G): 0.218 ----- -1.235 -0.701 ----- -0.443 RESID 35 (G): 0.804 ----- -0.592 -1.277 ----- 0.331 RESID 36 (P): ----- -0.018 0.923 0.149 2.852 ----- RESID 37 (A): -2.244 -0.019 1.310 0.986 1.331 0.117 RESID 38 (H): ----- -0.001 0.151 -0.431 0.842 ----- RESID 39 (A): 5.701 0.025 -2.606 0.074 -1.066 0.068 RESID 40 (K): 2.375 -0.127 2.336 1.000 0.989 -0.244 RESID 41 (R): 1.933 0.315 -0.801 -1.711 2.688 1.007 RESID 42 (F): -3.419 -0.341 -1.292 1.959 2.396 0.395 RESID 43 (T): -0.882 -0.098 1.118 0.725 -0.699 -0.412 RESID 44 (F): 3.091 0.398 0.402 0.219 1.308 1.237 RESID 45 (G): -3.369 ----- 1.238 0.121 ----- 1.536 RESID 46 (V): -0.010 0.560 -3.725 -0.746 2.064 1.026 RESID 47 (R): 2.099 -0.586 -0.843 0.340 2.053 0.156 RESID 48 (V): -3.278 0.262 -1.191 -0.383 0.600 -1.122 RESID 49 (N): 5.496 -1.003 0.267 -1.109 -3.497 -0.129 RESID 50 (T): -1.564 -0.663 -0.545 -0.147 1.008 -1.072 RESID 51 (S): -5.540 0.049 0.135 -1.433 -0.048 -1.760 RESID 52 (D): 0.968 -0.106 1.101 0.100 -0.203 0.477 RESID 53 (R): -0.246 -0.086 -0.465 -1.456 -1.970 -0.330 RESID 54 (G): 3.793 ----- 4.947 0.376 ----- -0.606 RESID 55 (W): -0.003 0.088 1.297 0.817 0.403 -0.037 RESID 56 (T): -3.126 -0.045 0.401 0.418 2.415 0.410 RESID 57 (D): -0.352 0.034 -0.793 1.255 -0.299 0.028 RESID 58 (E): -0.608 0.077 -0.366 -1.519 1.125 0.023 RESID 59 (C): -0.742 0.166 -0.824 1.483 3.747 -0.258 RESID 60 (I): -0.024 0.444 -0.620 0.167 1.206 0.746 RESID 61 (G): -4.519 ----- -1.767 0.080 ----- -0.079 RESID 62 (E): -5.252 -0.118 0.251 -0.226 0.219 -0.113 RESID 63 (P): ----- 0.358 2.068 -1.311 -0.583 ----- RESID 64 (M): -1.567 0.614 1.300 0.082 3.335 0.306 RESID 65 (P): ----- 0.820 -1.302 0.888 0.999 ----- RESID 66 (S): -2.437 -0.101 -1.472 -1.413 0.736 -0.221 RESID 67 (V): 0.266 -1.223 0.412 1.792 -0.177 -0.313 RESID 68 (K): -1.343 -0.654 -0.397 1.398 0.390 0.486 RESID 69 (K): -3.361 -0.274 1.334 0.601 0.817 -0.106 RESID 70 (A): -0.599 -0.036 1.751 0.396 1.989 0.311 RESID 71 (K): 2.603 -0.398 -0.896 0.941 0.143 0.843 RESID 72 (D): 0.590 -0.097 -1.615 0.772 -0.698 0.278 RESID 73 (S): -4.023 0.097 0.499 1.957 -2.210 -0.335 RESID 74 (A): -2.883 -0.053 -1.287 0.585 -0.519 -0.233 RESID 75 (A): -3.202 -0.157 -0.295 0.605 0.518 0.233 RESID 76 (V): -1.809 -0.003 0.287 0.388 0.076 0.544 RESID 77 (L): 0.764 0.104 0.886 0.630 0.328 -0.331 RESID 78 (L): 0.988 0.484 -0.584 -0.564 -0.588 -0.326 RESID 79 (L): 2.712 -0.159 -0.340 0.384 0.411 0.641 RESID 80 (E): -1.194 0.001 0.147 0.451 0.014 0.083 RESID 81 (L): -0.031 0.102 0.743 0.158 -0.134 0.095 RESID 82 (L): -0.088 -0.056 -0.147 0.276 0.915 -0.114 RESID 83 (N): 0.323 0.009 -0.504 -0.183 0.189 0.262 RESID 84 (K): 0.519 -0.227 0.580 1.904 0.393 -0.114 DATA CS_STAT_INFO N RMS: 2.805 ppm Count: 62 Average Difference: 0.351 +/- 2.806 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 74 Average Difference: 0.046 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 69 Average Difference: 0.092 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 69 Average Difference: -0.150 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 64 Average Difference: -0.377 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 62 Average Difference: -0.046 +/- 0.552 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 121.578 -2.197 RESID 16 (D): HA 4.340 4.340 4.422 -0.082 RESID 16 (D): C 178.935 178.935 178.114 0.821 RESID 16 (D): CA 57.708 57.708 57.862 -0.154 RESID 16 (D): CB 40.681 40.681 40.708 -0.027 RESID 16 (D): H 8.320 8.320 8.621 -0.301 RESID 17 (I): N 121.475 121.475 121.071 0.404 RESID 17 (I): HA 3.546 3.546 3.862 -0.316 RESID 17 (I): C 177.116 177.116 178.127 -1.011 RESID 17 (I): CA 65.233 65.233 64.223 1.010 RESID 17 (I): CB 37.701 37.701 37.115 0.586 RESID 17 (I): H 7.793 7.793 8.088 -0.295 RESID 18 (C): N 117.506 117.506 118.051 -0.545 RESID 18 (C): HA 3.942 3.942 4.331 -0.389 RESID 18 (C): C 176.671 176.671 177.220 -0.549 RESID 18 (C): CA 64.624 64.624 63.375 1.249 RESID 18 (C): CB 25.965 25.965 26.627 -0.662 RESID 18 (C): H 7.823 7.823 8.188 -0.365 RESID 19 (L): N 118.832 118.832 122.755 -3.923 RESID 19 (L): HA 4.096 4.096 4.120 -0.024 RESID 19 (L): C 180.698 180.698 179.522 1.176 RESID 19 (L): CA 57.937 57.937 58.016 -0.079 RESID 19 (L): CB 42.066 42.066 41.893 0.173 RESID 19 (L): H 8.101 8.101 8.460 -0.359 RESID 20 (R): N 119.443 119.443 120.208 -0.765 RESID 20 (R): HA 3.934 3.934 3.942 -0.008 RESID 20 (R): C 178.169 178.169 177.881 0.288 RESID 20 (R): CA 58.875 58.875 58.860 0.015 RESID 20 (R): CB 29.980 29.980 30.141 -0.161 RESID 20 (R): H 7.934 7.934 8.407 -0.473 RESID 21 (K): N 116.636 116.636 115.839 0.797 RESID 21 (K): HA 3.773 3.773 3.887 -0.114 RESID 21 (K): C 175.224 175.224 175.622 -0.398 RESID 21 (K): CA 55.078 55.078 55.263 -0.185 RESID 21 (K): CB 30.517 30.517 30.859 -0.342 RESID 21 (K): H 7.553 7.553 7.522 0.031 RESID 22 (N): N 114.898 114.898 114.579 0.319 RESID 22 (N): HA 4.302 4.302 4.445 -0.143 RESID 22 (N): C 174.073 174.073 174.673 -0.600 RESID 22 (N): CA 54.433 54.433 54.298 0.135 RESID 22 (N): CB 37.017 37.017 37.547 -0.530 RESID 22 (N): H 7.640 7.640 7.602 0.038 RESID 23 (W): N 120.563 120.563 119.400 1.163 RESID 23 (W): HA 5.241 5.241 5.042 0.199 RESID 23 (W): C 173.601 173.601 174.683 -1.082 RESID 23 (W): CA 51.820 51.820 54.385 -2.565 RESID 23 (W): CB 29.574 29.574 28.623 0.951 RESID 23 (W): H 8.692 8.692 8.199 0.493 RESID 24 (P): HA 4.459 4.459 4.497 -0.038 RESID 24 (P): C 175.391 175.391 176.442 -1.051 RESID 24 (P): CA 62.098 62.098 62.223 -0.125 RESID 24 (P): CB 31.582 31.582 32.416 -0.834 RESID 25 (M): N 116.562 116.562 118.528 -1.966 RESID 25 (M): HA 4.751 4.751 4.742 0.009 RESID 25 (M): C 175.240 175.240 175.121 0.119 RESID 25 (M): CA 53.800 53.800 52.508 1.292 RESID 25 (M): CB 30.695 30.695 30.928 -0.233 RESID 25 (M): H 8.201 8.201 8.389 -0.188 RESID 26 (P): HA 4.324 4.324 4.730 -0.406 RESID 26 (P): C 174.890 174.890 176.202 -1.312 RESID 26 (P): CA 63.481 63.481 62.756 0.725 RESID 26 (P): CB 32.725 32.725 32.617 0.108 RESID 27 (S): N 116.608 116.608 115.683 0.925 RESID 27 (S): HA 4.781 4.781 4.674 0.107 RESID 27 (S): C 173.365 173.365 173.677 -0.312 RESID 27 (S): CA 57.219 57.219 58.368 -1.149 RESID 27 (S): CB 64.227 64.227 64.024 0.203 RESID 27 (S): H 8.555 8.555 8.511 0.044 RESID 28 (Y): N 125.256 125.256 123.557 1.699 RESID 28 (Y): HA 5.621 5.621 5.086 0.535 RESID 28 (Y): C 176.175 176.175 175.096 1.079 RESID 28 (Y): CA 57.563 57.563 57.877 -0.313 RESID 28 (Y): CB 41.861 41.861 40.754 1.107 RESID 28 (Y): H 8.939 8.939 8.587 0.352 RESID 29 (R): N 120.540 120.540 124.838 -4.298 RESID 29 (R): HA 4.542 4.542 4.784 -0.242 RESID 29 (R): C 173.134 173.134 174.817 -1.683 RESID 29 (R): CA 54.820 54.820 54.947 -0.127 RESID 29 (R): CB 34.721 34.721 34.260 0.461 RESID 29 (R): H 9.159 9.159 8.932 0.227 RESID 30 (C): HA 2.897 2.897 4.534 -1.637 RESID 30 (C): C 174.180 174.180 175.741 -1.561 RESID 30 (C): CA 58.719 58.719 59.649 -0.930 RESID 30 (C): CB 26.106 26.106 28.411 -2.305 RESID 31 (V): N 132.259 132.259 124.750 7.509 RESID 31 (V): HA 3.651 3.651 4.281 -0.630 RESID 31 (V): C 175.711 175.711 175.394 0.317 RESID 31 (V): CA 64.086 64.086 63.498 0.588 RESID 31 (V): CB 32.512 32.512 32.160 0.352 RESID 31 (V): H 8.659 8.659 8.582 0.077 RESID 32 (K): N 118.630 118.630 121.708 -3.078 RESID 32 (K): HA 4.360 4.360 4.626 -0.266 RESID 32 (K): C 173.015 173.015 174.064 -1.049 RESID 32 (K): CA 56.402 56.402 55.316 1.086 RESID 32 (K): CB 36.004 36.004 34.947 1.057 RESID 32 (K): H 7.673 7.673 8.191 -0.518 RESID 33 (E): N 125.800 125.800 127.075 -1.275 RESID 33 (E): HA 4.853 4.853 4.748 0.105 RESID 33 (E): C 175.060 175.060 175.533 -0.473 RESID 33 (E): CA 54.564 54.564 55.957 -1.393 RESID 33 (E): CB 32.137 32.137 32.436 -0.299 RESID 33 (E): H 8.431 8.431 8.742 -0.311 RESID 34 (G): N 111.079 111.079 113.775 -2.696 RESID 34 (G): C 172.318 172.318 172.732 -0.414 RESID 34 (G): CA 44.641 44.641 45.097 -0.456 RESID 34 (G): H 8.345 8.345 8.260 0.085 RESID 35 (G): N 107.395 107.395 107.181 0.214 RESID 35 (G): C 171.757 171.757 172.738 -0.981 RESID 35 (G): CA 43.737 43.737 44.934 -1.197 RESID 35 (G): H 8.184 8.184 7.913 0.271 RESID 36 (P): HA 4.476 4.476 4.284 0.192 RESID 36 (P): C 177.171 177.171 176.392 0.779 RESID 36 (P): CA 62.263 62.263 64.442 -2.179 RESID 36 (P): CB 32.261 32.261 32.074 0.187 RESID 37 (A): N 120.595 120.595 115.408 5.187 RESID 37 (A): HA 3.823 3.823 4.282 -0.459 RESID 37 (A): C 178.547 178.547 177.474 1.073 RESID 37 (A): CA 55.493 55.493 52.237 3.256 RESID 37 (A): CB 18.551 18.551 19.075 -0.524 RESID 37 (A): H 8.580 8.580 7.550 1.030 RESID 38 (H): HA 4.615 4.615 4.572 0.043 RESID 38 (H): C 174.890 174.890 174.307 0.583 RESID 38 (H): CA 55.861 55.861 56.370 -0.509 RESID 38 (H): CB 30.360 30.360 29.422 0.938 RESID 39 (A): N 128.271 128.271 121.986 6.285 RESID 39 (A): HA 4.474 4.474 4.496 -0.022 RESID 39 (A): C 174.351 174.351 176.903 -2.552 RESID 39 (A): CA 51.316 51.316 51.486 -0.170 RESID 39 (A): CB 18.111 18.111 19.102 -0.991 RESID 39 (A): H 7.697 7.697 7.740 -0.043 RESID 40 (K): N 121.927 121.927 119.258 2.669 RESID 40 (K): HA 4.118 4.118 4.260 -0.142 RESID 40 (K): C 177.551 177.551 174.796 2.755 RESID 40 (K): CA 56.144 56.144 54.151 1.993 RESID 40 (K): CB 33.072 33.072 32.297 0.774 RESID 40 (K): H 7.990 7.990 7.753 0.237 RESID 41 (R): N 119.572 119.572 118.316 1.256 RESID 41 (R): HA 4.638 4.638 4.122 0.516 RESID 41 (R): C 174.770 174.770 175.455 -0.685 RESID 41 (R): CA 53.478 53.478 55.027 -1.549 RESID 41 (R): CB 33.390 33.390 30.504 2.886 RESID 41 (R): H 8.296 8.296 7.298 0.998 RESID 42 (F): N 120.381 120.381 123.707 -3.326 RESID 42 (F): HA 5.047 5.047 5.348 -0.301 RESID 42 (F): C 174.407 174.407 175.780 -1.373 RESID 42 (F): CA 57.026 57.026 55.310 1.716 RESID 42 (F): CB 43.129 43.129 40.934 2.195 RESID 42 (F): H 9.339 9.339 8.837 0.502 RESID 43 (T): N 117.999 117.999 118.286 -0.287 RESID 43 (T): HA 4.704 4.704 4.847 -0.143 RESID 43 (T): C 173.713 173.713 172.884 0.829 RESID 43 (T): CA 62.117 62.117 61.523 0.594 RESID 43 (T): CB 70.104 70.104 71.247 -1.143 RESID 43 (T): H 8.949 8.949 9.241 -0.292 RESID 44 (F): N 129.592 129.592 125.932 3.660 RESID 44 (F): HA 5.395 5.395 5.076 0.319 RESID 44 (F): C 173.221 173.221 172.870 0.351 RESID 44 (F): CA 56.423 56.423 56.243 0.180 RESID 44 (F): CB 43.917 43.917 42.677 1.240 RESID 44 (F): H 10.048 10.048 8.773 1.275 RESID 45 (G): N 105.921 105.921 109.049 -3.128 RESID 45 (G): C 172.774 172.774 171.939 0.835 RESID 45 (G): CA 43.538 43.538 43.319 0.218 RESID 45 (G): H 9.290 9.290 7.981 1.309 RESID 46 (V): N 121.311 121.311 120.852 0.459 RESID 46 (V): HA 5.350 5.350 4.783 0.567 RESID 46 (V): C 171.140 171.140 175.040 -3.900 RESID 46 (V): CA 58.832 58.832 59.111 -0.279 RESID 46 (V): CB 36.387 36.387 34.173 2.214 RESID 46 (V): H 8.906 8.906 7.818 1.088 RESID 47 (R): N 122.102 122.102 119.699 2.403 RESID 47 (R): HA 4.571 4.571 5.058 -0.487 RESID 47 (R): C 173.683 173.683 174.409 -0.726 RESID 47 (R): CA 54.958 54.958 54.664 0.294 RESID 47 (R): CB 35.716 35.716 33.925 1.791 RESID 47 (R): H 8.008 8.008 7.869 0.139 RESID 48 (V): N 117.391 117.391 120.282 -2.891 RESID 48 (V): HA 4.787 4.787 4.490 0.297 RESID 48 (V): C 172.777 172.777 173.860 -1.083 RESID 48 (V): CA 59.970 59.970 60.183 -0.213 RESID 48 (V): CB 36.312 36.312 36.143 0.169 RESID 48 (V): H 8.103 8.103 9.160 -1.057 RESID 49 (N): N 127.065 127.065 122.178 4.887 RESID 49 (N): HA 3.536 3.536 4.219 -0.683 RESID 49 (N): C 174.221 174.221 174.184 0.037 RESID 49 (N): CA 50.607 50.607 51.557 -0.950 RESID 49 (N): CB 34.742 34.742 37.808 -3.066 RESID 49 (N): H 8.543 8.543 8.497 0.046 RESID 50 (T): N 114.402 114.402 117.164 -2.762 RESID 50 (T): HA 2.159 2.159 2.878 -0.719 RESID 50 (T): C 175.168 175.168 175.762 -0.594 RESID 50 (T): CA 61.126 61.126 61.791 -0.665 RESID 50 (T): CB 69.987 69.987 68.814 1.173 RESID 50 (T): H 6.801 6.801 7.707 -0.906 RESID 51 (S): N 114.587 114.587 120.968 -6.381 RESID 51 (S): HA 4.105 4.105 4.062 0.043 RESID 51 (S): C 174.760 174.760 174.398 0.362 RESID 51 (S): CA 59.958 59.958 61.092 -1.134 RESID 51 (S): CB 63.115 63.115 63.264 -0.149 RESID 51 (S): H 6.797 6.797 8.529 -1.732 RESID 52 (D): N 117.329 117.329 115.952 1.377 RESID 52 (D): HA 4.589 4.589 4.716 -0.127 RESID 52 (D): C 177.236 177.236 175.968 1.268 RESID 52 (D): CA 54.550 54.550 53.908 0.642 RESID 52 (D): CB 40.606 40.606 41.178 -0.573 RESID 52 (D): H 8.784 8.784 7.896 0.888 RESID 53 (R): N 118.330 118.330 119.542 -1.212 RESID 53 (R): HA 4.496 4.496 4.546 -0.050 RESID 53 (R): C 176.062 176.062 175.653 0.409 RESID 53 (R): CA 55.050 55.050 56.554 -1.504 RESID 53 (R): CB 31.441 31.441 32.942 -1.501 RESID 53 (R): H 7.666 7.666 8.015 -0.349 RESID 54 (G): N 110.510 110.510 107.111 3.399 RESID 54 (G): C 177.680 177.680 172.253 5.427 RESID 54 (G): CA 44.677 44.677 44.272 0.405 RESID 54 (G): H 7.248 7.248 7.620 -0.372 RESID 55 (W): N 123.328 123.328 123.354 -0.026 RESID 55 (W): HA 4.919 4.919 4.712 0.207 RESID 55 (W): C 178.873 178.873 177.378 1.495 RESID 55 (W): CA 58.117 58.117 57.606 0.511 RESID 55 (W): CB 29.774 29.774 29.606 0.168 RESID 55 (W): H 8.289 8.289 8.305 -0.016 RESID 56 (T): N 114.627 114.627 118.955 -4.328 RESID 56 (T): HA 4.329 4.329 4.315 0.014 RESID 56 (T): C 175.261 175.261 174.720 0.541 RESID 56 (T): CA 61.698 61.698 61.444 0.254 RESID 56 (T): CB 72.359 72.359 69.712 2.647 RESID 56 (T): H 8.972 8.972 8.549 0.423 RESID 57 (D): N 120.151 120.151 121.249 -1.098 RESID 57 (D): HA 4.445 4.445 4.461 -0.016 RESID 57 (D): C 175.710 175.710 176.435 -0.725 RESID 57 (D): CA 55.377 55.377 55.163 0.214 RESID 57 (D): CB 40.872 40.872 41.250 -0.378 RESID 57 (D): H 8.379 8.379 8.362 0.017 RESID 58 (E): N 122.449 122.449 123.504 -1.055 RESID 58 (E): HA 4.465 4.465 4.560 -0.095 RESID 58 (E): C 176.412 176.412 176.779 -0.367 RESID 58 (E): CA 55.471 55.471 56.728 -1.257 RESID 58 (E): CB 31.058 31.058 29.932 1.126 RESID 58 (E): H 8.581 8.581 8.607 -0.026 RESID 59 (C): N 126.725 126.725 127.997 -1.272 RESID 59 (C): HA 4.695 4.695 4.475 0.220 RESID 59 (C): C 173.364 173.364 174.087 -0.723 RESID 59 (C): CA 58.920 58.920 58.003 0.917 RESID 59 (C): CB 29.684 29.684 26.232 3.452 RESID 59 (C): H 8.671 8.671 8.810 -0.139 RESID 60 (I): N 126.614 126.614 126.871 -0.257 RESID 60 (I): HA 4.693 4.693 4.303 0.390 RESID 60 (I): C 176.175 176.175 176.727 -0.552 RESID 60 (I): CA 60.776 60.776 60.205 0.571 RESID 60 (I): CB 38.346 38.346 37.364 0.982 RESID 60 (I): H 8.735 8.735 7.879 0.856 RESID 61 (G): N 112.366 112.366 116.620 -4.254 RESID 61 (G): C 171.844 171.844 173.649 -1.805 RESID 61 (G): CA 44.283 44.283 44.202 0.081 RESID 61 (G): H 8.610 8.610 8.777 -0.167 RESID 62 (E): N 115.030 115.030 120.018 -4.988 RESID 62 (E): HA 4.545 4.545 4.626 -0.081 RESID 62 (E): C 174.927 174.927 174.651 0.276 RESID 62 (E): CA 53.882 53.882 54.120 -0.238 RESID 62 (E): CB 30.349 30.349 29.957 0.392 RESID 62 (E): H 8.214 8.214 7.987 0.227 RESID 63 (P): HA 4.864 4.864 4.505 0.359 RESID 63 (P): C 178.286 178.286 176.196 2.090 RESID 63 (P): CA 62.260 62.260 63.494 -1.234 RESID 63 (P): CB 31.267 31.267 31.632 -0.365 RESID 64 (M): N 123.505 123.505 124.610 -1.105 RESID 64 (M): HA 5.530 5.530 4.903 0.627 RESID 64 (M): C 176.337 176.337 174.736 1.601 RESID 64 (M): CA 51.674 51.674 51.511 0.163 RESID 64 (M): CB 37.597 37.597 33.419 4.178 RESID 64 (M): H 9.267 9.267 8.990 0.277 RESID 65 (P): HA 5.086 5.086 4.372 0.714 RESID 65 (P): C 174.862 174.862 175.951 -1.089 RESID 65 (P): CA 63.666 63.666 63.216 0.450 RESID 65 (P): CB 32.527 32.527 31.459 1.068 RESID 66 (S): N 109.598 109.598 112.385 -2.787 RESID 66 (S): HA 4.813 4.813 4.832 -0.019 RESID 66 (S): C 173.368 173.368 174.664 -1.296 RESID 66 (S): CA 55.463 55.463 56.801 -1.338 RESID 66 (S): CB 66.775 66.775 65.550 1.225 RESID 66 (S): H 7.165 7.165 7.244 -0.079 RESID 67 (V): N 124.347 124.347 123.626 0.721 RESID 67 (V): HA 2.830 2.830 4.022 -1.192 RESID 67 (V): C 177.116 177.116 176.619 0.497 RESID 67 (V): CA 66.829 66.829 64.066 2.764 RESID 67 (V): CB 31.324 31.324 31.736 -0.412 RESID 67 (V): H 8.522 8.522 8.803 -0.281 RESID 68 (K): N 118.639 118.639 120.322 -1.683 RESID 68 (K): HA 3.469 3.469 4.027 -0.558 RESID 68 (K): C 178.286 178.286 178.282 0.004 RESID 68 (K): CA 60.350 60.350 59.777 0.573 RESID 68 (K): CB 32.364 32.364 32.294 0.070 RESID 68 (K): H 8.098 8.098 7.631 0.467 RESID 69 (K): N 115.388 115.388 117.619 -2.231 RESID 69 (K): HA 4.094 4.094 4.673 -0.579 RESID 69 (K): C 179.694 179.694 178.429 1.265 RESID 69 (K): CA 58.828 58.828 58.089 0.739 RESID 69 (K): CB 32.839 32.839 32.216 0.623 RESID 69 (K): H 7.499 7.499 7.926 -0.427 RESID 70 (A): N 124.226 124.226 124.565 -0.339 RESID 70 (A): HA 4.149 4.149 4.165 -0.016 RESID 70 (A): C 181.217 181.217 179.347 1.870 RESID 70 (A): CA 55.716 55.716 55.377 0.340 RESID 70 (A): CB 20.510 20.510 18.500 2.010 RESID 70 (A): H 8.296 8.296 7.891 0.405 RESID 71 (K): N 120.522 120.522 118.070 2.452 RESID 71 (K): HA 3.643 3.643 4.082 -0.439 RESID 71 (K): C 177.937 177.937 178.993 -1.056 RESID 71 (K): CA 61.087 61.087 60.142 0.945 RESID 71 (K): CB 32.128 32.128 31.899 0.229 RESID 71 (K): H 8.385 8.385 7.502 0.883 RESID 72 (D): N 119.428 119.428 120.036 -0.608 RESID 72 (D): HA 4.306 4.306 4.440 -0.134 RESID 72 (D): C 177.042 177.042 178.863 -1.821 RESID 72 (D): CA 58.140 58.140 57.517 0.623 RESID 72 (D): CB 40.125 40.125 40.489 -0.364 RESID 72 (D): H 8.029 8.029 7.680 0.349 RESID 73 (S): N 111.435 111.435 115.717 -4.282 RESID 73 (S): HA 4.243 4.243 4.138 0.105 RESID 73 (S): C 177.000 177.000 176.303 0.697 RESID 73 (S): CA 63.579 63.579 61.379 2.200 RESID 73 (S): CB 60.947 60.947 63.070 -2.123 RESID 73 (S): H 7.785 7.785 8.196 -0.411 RESID 74 (A): N 120.363 120.363 123.516 -3.153 RESID 74 (A): HA 3.963 3.963 3.977 -0.014 RESID 74 (A): C 178.170 178.170 179.409 -1.239 RESID 74 (A): CA 55.498 55.498 54.999 0.499 RESID 74 (A): CB 17.911 17.911 18.320 -0.409 RESID 74 (A): H 7.472 7.472 7.708 -0.236 RESID 75 (A): N 118.116 118.116 121.609 -3.493 RESID 75 (A): HA 3.948 3.948 4.060 -0.112 RESID 75 (A): C 179.341 179.341 179.510 -0.169 RESID 75 (A): CA 55.660 55.660 55.279 0.381 RESID 75 (A): CB 18.942 18.942 18.396 0.546 RESID 75 (A): H 8.653 8.653 8.384 0.269 RESID 76 (V): N 115.858 115.858 117.120 -1.262 RESID 76 (V): HA 3.656 3.656 3.774 -0.118 RESID 76 (V): C 178.051 178.051 178.001 0.050 RESID 76 (V): CA 66.651 66.651 66.285 0.366 RESID 76 (V): CB 31.847 31.847 31.068 0.779 RESID 76 (V): H 8.124 8.124 7.748 0.376 RESID 77 (L): N 119.881 119.881 118.876 1.005 RESID 77 (L): HA 4.189 4.189 4.086 0.103 RESID 77 (L): C 179.692 179.692 179.210 0.482 RESID 77 (L): CA 57.584 57.584 57.192 0.392 RESID 77 (L): CB 41.916 41.916 41.576 0.340 RESID 77 (L): H 7.038 7.038 7.363 -0.325 RESID 78 (L): N 122.083 122.083 121.939 0.144 RESID 78 (L): HA 4.528 4.528 4.148 0.380 RESID 78 (L): C 178.601 178.601 178.622 -0.021 RESID 78 (L): CA 57.458 57.458 57.674 -0.216 RESID 78 (L): CB 41.254 41.254 41.870 -0.616 RESID 78 (L): H 7.694 7.694 8.027 -0.333 RESID 79 (L): N 120.548 120.548 118.443 2.105 RESID 79 (L): HA 3.864 3.864 3.973 -0.109 RESID 79 (L): C 178.861 178.861 178.843 0.018 RESID 79 (L): CA 58.477 58.477 58.339 0.138 RESID 79 (L): CB 41.618 41.618 41.365 0.253 RESID 79 (L): H 8.671 8.671 8.602 0.069 RESID 80 (E): N 117.398 117.398 117.807 -0.409 RESID 80 (E): HA 4.059 4.059 4.074 -0.015 RESID 80 (E): C 178.957 178.957 178.486 0.471 RESID 80 (E): CA 59.336 59.336 58.764 0.572 RESID 80 (E): CB 29.381 29.381 29.431 -0.050 RESID 80 (E): H 7.613 7.613 7.546 0.067 RESID 81 (L): N 120.633 120.633 120.230 0.403 RESID 81 (L): HA 4.160 4.160 4.070 0.090 RESID 81 (L): C 180.162 180.162 179.257 0.905 RESID 81 (L): CA 58.113 58.113 57.848 0.265 RESID 81 (L): CB 42.057 42.057 42.291 -0.234 RESID 81 (L): H 7.656 7.656 7.399 0.257 RESID 82 (L): N 118.949 118.949 118.654 0.295 RESID 82 (L): HA 4.163 4.163 4.223 -0.060 RESID 82 (L): C 178.289 178.289 178.437 -0.148 RESID 82 (L): CA 57.855 57.855 57.228 0.627 RESID 82 (L): CB 42.018 42.018 41.349 0.669 RESID 82 (L): H 8.583 8.583 8.306 0.277 RESID 83 (N): N 116.570 116.570 115.977 0.593 RESID 83 (N): HA 4.729 4.729 4.724 0.005 RESID 83 (N): C 174.784 174.784 175.479 -0.695 RESID 83 (N): CA 53.739 53.739 54.327 -0.588 RESID 83 (N): CB 39.148 39.148 39.102 0.046 RESID 83 (N): H 7.920 7.920 7.508 0.412 RESID 84 (K): N 120.363 120.363 119.112 1.251 RESID 84 (K): HA 4.404 4.404 4.643 -0.239 RESID 84 (K): C 175.910 175.910 175.224 0.686 RESID 84 (K): CA 56.836 56.836 54.736 2.100 RESID 84 (K): CB 32.999 32.999 32.583 0.416 RESID 84 (K): H 7.593 7.593 7.659 -0.066 N HA C CA CB H RESID 17 (I): 0.404 -0.316 -1.011 1.010 0.586 -0.295 RESID 18 (C): -0.545 -0.389 -0.549 1.249 -0.662 -0.365 RESID 19 (L): -3.923 -0.024 1.176 -0.079 0.173 -0.359 RESID 20 (R): -0.765 -0.008 0.288 0.015 -0.161 -0.473 RESID 21 (K): 0.797 -0.114 -0.398 -0.185 -0.342 0.031 RESID 22 (N): 0.319 -0.143 -0.600 0.135 -0.530 0.038 RESID 23 (W): 1.163 0.199 -1.082 -2.565 0.951 0.493 RESID 24 (P): ----- -0.038 -1.051 -0.125 -0.834 ----- RESID 25 (M): -1.966 0.009 0.119 1.292 -0.233 -0.188 RESID 26 (P): ----- -0.406 -1.312 0.725 0.108 ----- RESID 27 (S): 0.925 0.107 -0.312 -1.149 0.203 0.044 RESID 28 (Y): 1.699 0.535 1.079 -0.313 1.107 0.352 RESID 29 (R): -4.298 -0.242 -1.683 -0.127 0.461 0.227 RESID 30 (C): ----- -1.637 -1.561 -0.930 -2.305 ----- RESID 31 (V): 7.509 -0.630 0.317 0.588 0.352 0.077 RESID 32 (K): -3.078 -0.266 -1.049 1.086 1.057 -0.518 RESID 33 (E): -1.275 0.105 -0.473 -1.393 -0.299 -0.311 RESID 34 (G): -2.696 ----- -0.414 -0.456 ----- 0.085 RESID 35 (G): 0.214 ----- -0.981 -1.197 ----- 0.271 RESID 36 (P): ----- 0.192 0.779 -2.179 0.187 ----- RESID 37 (A): 5.187 -0.459 1.073 3.256 -0.524 1.030 RESID 38 (H): ----- 0.043 0.583 -0.509 0.938 ----- RESID 39 (A): 6.285 -0.022 -2.552 -0.170 -0.991 -0.043 RESID 40 (K): 2.669 -0.142 2.755 1.993 0.774 0.237 RESID 41 (R): 1.256 0.516 -0.685 -1.549 2.886 0.998 RESID 42 (F): -3.326 -0.301 -1.373 1.716 2.195 0.502 RESID 43 (T): -0.287 -0.143 0.829 0.594 -1.143 -0.292 RESID 44 (F): 3.660 0.319 0.351 0.180 1.240 1.275 RESID 45 (G): -3.128 ----- 0.835 0.218 ----- 1.309 RESID 46 (V): 0.459 0.567 -3.900 -0.279 2.214 1.088 RESID 47 (R): 2.403 -0.487 -0.726 0.294 1.791 0.139 RESID 48 (V): -2.891 0.297 -1.083 -0.213 0.169 -1.057 RESID 49 (N): 4.887 -0.683 0.037 -0.950 -3.066 0.046 RESID 50 (T): -2.762 -0.719 -0.594 -0.665 1.173 -0.906 RESID 51 (S): -6.381 0.043 0.362 -1.134 -0.149 -1.732 RESID 52 (D): 1.377 -0.127 1.268 0.642 -0.573 0.888 RESID 53 (R): -1.212 -0.050 0.409 -1.504 -1.501 -0.349 RESID 54 (G): 3.399 ----- 5.427 0.405 ----- -0.372 RESID 55 (W): -0.026 0.207 1.495 0.511 0.168 -0.016 RESID 56 (T): -4.328 0.014 0.541 0.254 2.647 0.423 RESID 57 (D): -1.098 -0.016 -0.725 0.214 -0.378 0.017 RESID 58 (E): -1.055 -0.095 -0.367 -1.257 1.126 -0.026 RESID 59 (C): -1.272 0.220 -0.723 0.917 3.452 -0.139 RESID 60 (I): -0.257 0.390 -0.552 0.571 0.982 0.856 RESID 61 (G): -4.254 ----- -1.805 0.081 ----- -0.167 RESID 62 (E): -4.988 -0.081 0.276 -0.238 0.392 0.227 RESID 63 (P): ----- 0.359 2.090 -1.234 -0.365 ----- RESID 64 (M): -1.105 0.627 1.601 0.163 4.178 0.277 RESID 65 (P): ----- 0.714 -1.089 0.450 1.068 ----- RESID 66 (S): -2.787 -0.019 -1.296 -1.338 1.225 -0.079 RESID 67 (V): 0.721 -1.192 0.497 2.764 -0.412 -0.281 RESID 68 (K): -1.683 -0.558 0.004 0.573 0.070 0.467 RESID 69 (K): -2.231 -0.579 1.265 0.739 0.623 -0.427 RESID 70 (A): -0.339 -0.016 1.870 0.340 2.010 0.405 RESID 71 (K): 2.452 -0.439 -1.056 0.945 0.229 0.883 RESID 72 (D): -0.608 -0.134 -1.821 0.623 -0.364 0.349 RESID 73 (S): -4.282 0.105 0.697 2.200 -2.123 -0.411 RESID 74 (A): -3.153 -0.014 -1.239 0.499 -0.409 -0.236 RESID 75 (A): -3.493 -0.112 -0.169 0.381 0.546 0.269 RESID 76 (V): -1.262 -0.118 0.050 0.366 0.779 0.376 RESID 77 (L): 1.005 0.103 0.482 0.392 0.340 -0.325 RESID 78 (L): 0.144 0.380 -0.021 -0.216 -0.616 -0.333 RESID 79 (L): 2.105 -0.109 0.018 0.138 0.253 0.069 RESID 80 (E): -0.409 -0.015 0.471 0.572 -0.050 0.067 RESID 81 (L): 0.403 0.090 0.905 0.265 -0.234 0.257 RESID 82 (L): 0.295 -0.060 -0.148 0.627 0.669 0.277 RESID 83 (N): 0.593 0.005 -0.695 -0.588 0.046 0.412 RESID 84 (K): 1.251 -0.239 0.686 2.100 0.416 -0.066 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 62 Average Difference: 0.416 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 74 Average Difference: 0.044 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 1.302 ppm Count: 69 Average Difference: 0.053 +/- 1.311 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 69 Average Difference: -0.136 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 64 Average Difference: -0.336 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 62 Average Difference: -0.076 +/- 0.541 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 122.421 -3.040 RESID 16 (D): HA 4.340 4.340 4.397 -0.057 RESID 16 (D): C 178.935 178.935 177.768 1.167 RESID 16 (D): CA 57.708 57.708 57.754 -0.046 RESID 16 (D): CB 40.681 40.681 40.730 -0.049 RESID 16 (D): H 8.320 8.320 8.814 -0.494 RESID 17 (I): N 121.475 121.475 119.758 1.717 RESID 17 (I): HA 3.546 3.546 3.771 -0.225 RESID 17 (I): C 177.116 177.116 177.700 -0.584 RESID 17 (I): CA 65.233 65.233 64.377 0.856 RESID 17 (I): CB 37.701 37.701 37.541 0.160 RESID 17 (I): H 7.793 7.793 8.194 -0.401 RESID 18 (C): N 117.506 117.506 117.977 -0.471 RESID 18 (C): HA 3.942 3.942 4.347 -0.405 RESID 18 (C): C 176.671 176.671 177.066 -0.395 RESID 18 (C): CA 64.624 64.624 62.808 1.816 RESID 18 (C): CB 25.965 25.965 26.846 -0.881 RESID 18 (C): H 7.823 7.823 7.946 -0.123 RESID 19 (L): N 118.832 118.832 122.167 -3.335 RESID 19 (L): HA 4.096 4.096 4.178 -0.082 RESID 19 (L): C 180.698 180.698 179.256 1.442 RESID 19 (L): CA 57.937 57.937 58.000 -0.063 RESID 19 (L): CB 42.066 42.066 41.801 0.265 RESID 19 (L): H 8.101 8.101 8.478 -0.377 RESID 20 (R): N 119.443 119.443 119.309 0.134 RESID 20 (R): HA 3.934 3.934 4.018 -0.084 RESID 20 (R): C 178.169 178.169 178.044 0.125 RESID 20 (R): CA 58.875 58.875 58.075 0.799 RESID 20 (R): CB 29.980 29.980 29.819 0.161 RESID 20 (R): H 7.934 7.934 7.887 0.047 RESID 21 (K): N 116.636 116.636 116.368 0.268 RESID 21 (K): HA 3.773 3.773 3.830 -0.057 RESID 21 (K): C 175.224 175.224 175.723 -0.499 RESID 21 (K): CA 55.078 55.078 55.003 0.075 RESID 21 (K): CB 30.517 30.517 30.544 -0.027 RESID 21 (K): H 7.553 7.553 7.581 -0.028 RESID 22 (N): N 114.898 114.898 114.591 0.307 RESID 22 (N): HA 4.302 4.302 4.406 -0.104 RESID 22 (N): C 174.073 174.073 174.565 -0.492 RESID 22 (N): CA 54.433 54.433 54.233 0.200 RESID 22 (N): CB 37.017 37.017 37.635 -0.618 RESID 22 (N): H 7.640 7.640 7.674 -0.034 RESID 23 (W): N 120.563 120.563 118.773 1.790 RESID 23 (W): HA 5.241 5.241 5.151 0.090 RESID 23 (W): C 173.601 173.601 174.951 -1.350 RESID 23 (W): CA 51.820 51.820 54.125 -2.305 RESID 23 (W): CB 29.574 29.574 29.029 0.545 RESID 23 (W): H 8.692 8.692 7.719 0.973 RESID 24 (P): HA 4.459 4.459 4.449 0.010 RESID 24 (P): C 175.391 175.391 176.582 -1.191 RESID 24 (P): CA 62.098 62.098 62.480 -0.382 RESID 24 (P): CB 31.582 31.582 32.450 -0.868 RESID 25 (M): N 116.562 116.562 118.791 -2.229 RESID 25 (M): HA 4.751 4.751 4.660 0.091 RESID 25 (M): C 175.240 175.240 175.155 0.085 RESID 25 (M): CA 53.800 53.800 53.309 0.491 RESID 25 (M): CB 30.695 30.695 30.791 -0.096 RESID 25 (M): H 8.201 8.201 8.418 -0.217 RESID 26 (P): HA 4.324 4.324 4.696 -0.372 RESID 26 (P): C 174.890 174.890 176.184 -1.294 RESID 26 (P): CA 63.481 63.481 62.933 0.548 RESID 26 (P): CB 32.725 32.725 32.637 0.088 RESID 27 (S): N 116.608 116.608 115.760 0.848 RESID 27 (S): HA 4.781 4.781 4.778 0.003 RESID 27 (S): C 173.365 173.365 173.511 -0.146 RESID 27 (S): CA 57.219 57.219 58.216 -0.997 RESID 27 (S): CB 64.227 64.227 64.125 0.102 RESID 27 (S): H 8.555 8.555 8.684 -0.129 RESID 28 (Y): N 125.256 125.256 123.652 1.604 RESID 28 (Y): HA 5.621 5.621 5.070 0.551 RESID 28 (Y): C 176.175 176.175 174.613 1.562 RESID 28 (Y): CA 57.563 57.563 57.828 -0.265 RESID 28 (Y): CB 41.861 41.861 40.798 1.063 RESID 28 (Y): H 8.939 8.939 8.690 0.249 RESID 29 (R): N 120.540 120.540 126.023 -5.483 RESID 29 (R): HA 4.542 4.542 4.761 -0.219 RESID 29 (R): C 173.134 173.134 175.147 -2.013 RESID 29 (R): CA 54.820 54.820 54.760 0.060 RESID 29 (R): CB 34.721 34.721 33.789 0.932 RESID 29 (R): H 9.159 9.159 8.949 0.210 RESID 30 (C): HA 2.897 2.897 4.499 -1.602 RESID 30 (C): C 174.180 174.180 175.253 -1.073 RESID 30 (C): CA 58.719 58.719 61.036 -2.317 RESID 30 (C): CB 26.106 26.106 27.536 -1.430 RESID 31 (V): N 132.259 132.259 126.210 6.049 RESID 31 (V): HA 3.651 3.651 4.043 -0.392 RESID 31 (V): C 175.711 175.711 175.598 0.113 RESID 31 (V): CA 64.086 64.086 64.392 -0.306 RESID 31 (V): CB 32.512 32.512 32.452 0.060 RESID 31 (V): H 8.659 8.659 8.588 0.071 RESID 32 (K): N 118.630 118.630 119.798 -1.168 RESID 32 (K): HA 4.360 4.360 4.538 -0.178 RESID 32 (K): C 173.015 173.015 174.142 -1.127 RESID 32 (K): CA 56.402 56.402 54.950 1.452 RESID 32 (K): CB 36.004 36.004 35.168 0.836 RESID 32 (K): H 7.673 7.673 8.195 -0.522 RESID 33 (E): N 125.800 125.800 125.467 0.333 RESID 33 (E): HA 4.853 4.853 4.200 0.653 RESID 33 (E): C 175.060 175.060 175.578 -0.518 RESID 33 (E): CA 54.564 54.564 54.804 -0.240 RESID 33 (E): CB 32.137 32.137 32.441 -0.304 RESID 33 (E): H 8.431 8.431 8.663 -0.232 RESID 34 (G): N 111.079 111.079 109.267 1.812 RESID 34 (G): C 172.318 172.318 173.548 -1.230 RESID 34 (G): CA 44.641 44.641 45.256 -0.615 RESID 34 (G): H 8.345 8.345 7.961 0.384 RESID 35 (G): N 107.395 107.395 108.531 -1.136 RESID 35 (G): C 171.757 171.757 172.141 -0.384 RESID 35 (G): CA 43.737 43.737 44.544 -0.807 RESID 35 (G): H 8.184 8.184 7.886 0.298 RESID 36 (P): HA 4.476 4.476 4.507 -0.031 RESID 36 (P): C 177.171 177.171 176.075 1.096 RESID 36 (P): CA 62.263 62.263 62.148 0.115 RESID 36 (P): CB 32.261 32.261 32.090 0.171 RESID 37 (A): N 120.595 120.595 119.308 1.287 RESID 37 (A): HA 3.823 3.823 4.087 -0.264 RESID 37 (A): C 178.547 178.547 178.399 0.148 RESID 37 (A): CA 55.493 55.493 54.009 1.484 RESID 37 (A): CB 18.551 18.551 18.600 -0.049 RESID 37 (A): H 8.580 8.580 8.092 0.488 RESID 38 (H): HA 4.615 4.615 4.421 0.194 RESID 38 (H): C 174.890 174.890 174.613 0.277 RESID 38 (H): CA 55.861 55.861 56.808 -0.947 RESID 38 (H): CB 30.360 30.360 29.954 0.406 RESID 39 (A): N 128.271 128.271 123.062 5.209 RESID 39 (A): HA 4.474 4.474 4.460 0.014 RESID 39 (A): C 174.351 174.351 176.319 -1.968 RESID 39 (A): CA 51.316 51.316 51.307 0.009 RESID 39 (A): CB 18.111 18.111 19.022 -0.911 RESID 39 (A): H 7.697 7.697 7.574 0.123 RESID 40 (K): N 121.927 121.927 122.953 -1.026 RESID 40 (K): HA 4.118 4.118 4.322 -0.204 RESID 40 (K): C 177.551 177.551 175.249 2.302 RESID 40 (K): CA 56.144 56.144 54.982 1.162 RESID 40 (K): CB 33.072 33.072 33.726 -0.654 RESID 40 (K): H 7.990 7.990 8.488 -0.498 RESID 41 (R): N 119.572 119.572 117.666 1.906 RESID 41 (R): HA 4.638 4.638 4.686 -0.048 RESID 41 (R): C 174.770 174.770 175.378 -0.608 RESID 41 (R): CA 53.478 53.478 55.514 -2.035 RESID 41 (R): CB 33.390 33.390 30.474 2.916 RESID 41 (R): H 8.296 8.296 7.469 0.827 RESID 42 (F): N 120.381 120.381 123.068 -2.687 RESID 42 (F): HA 5.047 5.047 5.322 -0.275 RESID 42 (F): C 174.407 174.407 175.712 -1.305 RESID 42 (F): CA 57.026 57.026 56.510 0.516 RESID 42 (F): CB 43.129 43.129 41.430 1.699 RESID 42 (F): H 9.339 9.339 9.358 -0.019 RESID 43 (T): N 117.999 117.999 119.663 -1.664 RESID 43 (T): HA 4.704 4.704 4.802 -0.098 RESID 43 (T): C 173.713 173.713 172.897 0.816 RESID 43 (T): CA 62.117 62.117 61.828 0.289 RESID 43 (T): CB 70.104 70.104 71.047 -0.943 RESID 43 (T): H 8.949 8.949 9.018 -0.069 RESID 44 (F): N 129.592 129.592 126.837 2.755 RESID 44 (F): HA 5.395 5.395 5.023 0.372 RESID 44 (F): C 173.221 173.221 172.838 0.383 RESID 44 (F): CA 56.423 56.423 56.050 0.373 RESID 44 (F): CB 43.917 43.917 42.758 1.159 RESID 44 (F): H 10.048 10.048 8.766 1.282 RESID 45 (G): N 105.921 105.921 108.937 -3.016 RESID 45 (G): C 172.774 172.774 171.987 0.787 RESID 45 (G): CA 43.538 43.538 43.421 0.117 RESID 45 (G): H 9.290 9.290 7.929 1.361 RESID 46 (V): N 121.311 121.311 121.075 0.236 RESID 46 (V): HA 5.350 5.350 4.786 0.564 RESID 46 (V): C 171.140 171.140 174.843 -3.703 RESID 46 (V): CA 58.832 58.832 59.106 -0.274 RESID 46 (V): CB 36.387 36.387 34.232 2.155 RESID 46 (V): H 8.906 8.906 8.086 0.820 RESID 47 (R): N 122.102 122.102 119.330 2.772 RESID 47 (R): HA 4.571 4.571 5.099 -0.528 RESID 47 (R): C 173.683 173.683 174.392 -0.709 RESID 47 (R): CA 54.958 54.958 54.686 0.272 RESID 47 (R): CB 35.716 35.716 33.865 1.851 RESID 47 (R): H 8.008 8.008 7.930 0.078 RESID 48 (V): N 117.391 117.391 120.392 -3.001 RESID 48 (V): HA 4.787 4.787 4.600 0.187 RESID 48 (V): C 172.777 172.777 173.916 -1.139 RESID 48 (V): CA 59.970 59.970 60.236 -0.266 RESID 48 (V): CB 36.312 36.312 36.139 0.173 RESID 48 (V): H 8.103 8.103 9.220 -1.117 RESID 49 (N): N 127.065 127.065 121.119 5.946 RESID 49 (N): HA 3.536 3.536 4.495 -0.959 RESID 49 (N): C 174.221 174.221 174.180 0.041 RESID 49 (N): CA 50.607 50.607 51.763 -1.156 RESID 49 (N): CB 34.742 34.742 38.045 -3.303 RESID 49 (N): H 8.543 8.543 8.719 -0.176 RESID 50 (T): N 114.402 114.402 117.581 -3.179 RESID 50 (T): HA 2.159 2.159 2.985 -0.826 RESID 50 (T): C 175.168 175.168 175.058 0.110 RESID 50 (T): CA 61.126 61.126 60.919 0.207 RESID 50 (T): CB 69.987 69.987 68.403 1.585 RESID 50 (T): H 6.801 6.801 7.925 -1.124 RESID 51 (S): N 114.587 114.587 122.011 -7.424 RESID 51 (S): HA 4.105 4.105 3.974 0.131 RESID 51 (S): C 174.760 174.760 175.109 -0.349 RESID 51 (S): CA 59.958 59.958 61.487 -1.530 RESID 51 (S): CB 63.115 63.115 62.700 0.415 RESID 51 (S): H 6.797 6.797 8.341 -1.544 RESID 52 (D): N 117.329 117.329 119.314 -1.985 RESID 52 (D): HA 4.589 4.589 4.484 0.105 RESID 52 (D): C 177.236 177.236 176.765 0.471 RESID 52 (D): CA 54.550 54.550 55.466 -0.916 RESID 52 (D): CB 40.606 40.606 40.572 0.034 RESID 52 (D): H 8.784 8.784 8.443 0.341 RESID 53 (R): N 118.330 118.330 118.318 0.012 RESID 53 (R): HA 4.496 4.496 4.479 0.017 RESID 53 (R): C 176.062 176.062 176.221 -0.159 RESID 53 (R): CA 55.050 55.050 55.783 -0.733 RESID 53 (R): CB 31.441 31.441 33.514 -2.073 RESID 53 (R): H 7.666 7.666 8.044 -0.378 RESID 54 (G): N 110.510 110.510 107.287 3.223 RESID 54 (G): C 177.680 177.680 172.535 5.145 RESID 54 (G): CA 44.677 44.677 44.172 0.505 RESID 54 (G): H 7.248 7.248 7.948 -0.700 RESID 55 (W): N 123.328 123.328 123.095 0.233 RESID 55 (W): HA 4.919 4.919 4.784 0.135 RESID 55 (W): C 178.873 178.873 177.444 1.429 RESID 55 (W): CA 58.117 58.117 57.614 0.503 RESID 55 (W): CB 29.774 29.774 29.437 0.337 RESID 55 (W): H 8.289 8.289 8.285 0.004 RESID 56 (T): N 114.627 114.627 118.677 -4.050 RESID 56 (T): HA 4.329 4.329 4.314 0.015 RESID 56 (T): C 175.261 175.261 174.479 0.782 RESID 56 (T): CA 61.698 61.698 61.620 0.078 RESID 56 (T): CB 72.359 72.359 69.836 2.523 RESID 56 (T): H 8.972 8.972 8.501 0.471 RESID 57 (D): N 120.151 120.151 119.924 0.227 RESID 57 (D): HA 4.445 4.445 4.368 0.077 RESID 57 (D): C 175.710 175.710 176.395 -0.685 RESID 57 (D): CA 55.377 55.377 54.268 1.109 RESID 57 (D): CB 40.872 40.872 41.310 -0.438 RESID 57 (D): H 8.379 8.379 8.329 0.050 RESID 58 (E): N 122.449 122.449 123.337 -0.888 RESID 58 (E): HA 4.465 4.465 4.599 -0.134 RESID 58 (E): C 176.412 176.412 176.506 -0.094 RESID 58 (E): CA 55.471 55.471 56.596 -1.125 RESID 58 (E): CB 31.058 31.058 30.009 1.049 RESID 58 (E): H 8.581 8.581 8.537 0.044 RESID 59 (C): N 126.725 126.725 126.972 -0.247 RESID 59 (C): HA 4.695 4.695 4.514 0.181 RESID 59 (C): C 173.364 173.364 174.090 -0.726 RESID 59 (C): CA 58.920 58.920 57.999 0.921 RESID 59 (C): CB 29.684 29.684 26.625 3.059 RESID 59 (C): H 8.671 8.671 8.920 -0.249 RESID 60 (I): N 126.614 126.614 126.925 -0.311 RESID 60 (I): HA 4.693 4.693 4.413 0.280 RESID 60 (I): C 176.175 176.175 176.998 -0.823 RESID 60 (I): CA 60.776 60.776 60.731 0.045 RESID 60 (I): CB 38.346 38.346 38.627 -0.281 RESID 60 (I): H 8.735 8.735 8.416 0.319 RESID 61 (G): N 112.366 112.366 115.941 -3.575 RESID 61 (G): C 171.844 171.844 173.046 -1.202 RESID 61 (G): CA 44.283 44.283 44.542 -0.259 RESID 61 (G): H 8.610 8.610 8.581 0.029 RESID 62 (E): N 115.030 115.030 119.609 -4.579 RESID 62 (E): HA 4.545 4.545 4.718 -0.173 RESID 62 (E): C 174.927 174.927 174.819 0.108 RESID 62 (E): CA 53.882 53.882 53.843 0.039 RESID 62 (E): CB 30.349 30.349 29.664 0.685 RESID 62 (E): H 8.214 8.214 8.326 -0.112 RESID 63 (P): HA 4.864 4.864 4.441 0.423 RESID 63 (P): C 178.286 178.286 176.158 2.128 RESID 63 (P): CA 62.260 62.260 64.060 -1.800 RESID 63 (P): CB 31.267 31.267 31.428 -0.161 RESID 64 (M): N 123.505 123.505 125.152 -1.647 RESID 64 (M): HA 5.530 5.530 5.117 0.413 RESID 64 (M): C 176.337 176.337 174.807 1.530 RESID 64 (M): CA 51.674 51.674 51.406 0.268 RESID 64 (M): CB 37.597 37.597 34.290 3.307 RESID 64 (M): H 9.267 9.267 8.743 0.524 RESID 65 (P): HA 5.086 5.086 4.675 0.411 RESID 65 (P): C 174.862 174.862 176.228 -1.366 RESID 65 (P): CA 63.666 63.666 63.257 0.409 RESID 65 (P): CB 32.527 32.527 31.381 1.146 RESID 66 (S): N 109.598 109.598 111.340 -1.742 RESID 66 (S): HA 4.813 4.813 4.342 0.471 RESID 66 (S): C 173.368 173.368 173.668 -0.300 RESID 66 (S): CA 55.463 55.463 56.200 -0.737 RESID 66 (S): CB 66.775 66.775 66.050 0.725 RESID 66 (S): H 7.165 7.165 7.246 -0.081 RESID 67 (V): N 124.347 124.347 124.672 -0.325 RESID 67 (V): HA 2.830 2.830 3.344 -0.514 RESID 67 (V): C 177.116 177.116 176.096 1.020 RESID 67 (V): CA 66.829 66.829 63.510 3.319 RESID 67 (V): CB 31.324 31.324 31.524 -0.200 RESID 67 (V): H 8.522 8.522 8.144 0.378 RESID 68 (K): N 118.639 118.639 118.724 -0.085 RESID 68 (K): HA 3.469 3.469 3.918 -0.449 RESID 68 (K): C 178.286 178.286 178.346 -0.060 RESID 68 (K): CA 60.350 60.350 58.464 1.886 RESID 68 (K): CB 32.364 32.364 31.940 0.424 RESID 68 (K): H 8.098 8.098 7.423 0.675 RESID 69 (K): N 115.388 115.388 119.000 -3.612 RESID 69 (K): HA 4.094 4.094 4.229 -0.135 RESID 69 (K): C 179.694 179.694 178.694 1.000 RESID 69 (K): CA 58.828 58.828 58.959 -0.131 RESID 69 (K): CB 32.839 32.839 32.293 0.546 RESID 69 (K): H 7.499 7.499 7.495 0.004 RESID 70 (A): N 124.226 124.226 123.843 0.383 RESID 70 (A): HA 4.149 4.149 4.159 -0.010 RESID 70 (A): C 181.217 181.217 179.377 1.840 RESID 70 (A): CA 55.716 55.716 55.344 0.372 RESID 70 (A): CB 20.510 20.510 18.451 2.059 RESID 70 (A): H 8.296 8.296 8.008 0.288 RESID 71 (K): N 120.522 120.522 118.428 2.094 RESID 71 (K): HA 3.643 3.643 4.108 -0.465 RESID 71 (K): C 177.937 177.937 179.041 -1.104 RESID 71 (K): CA 61.087 61.087 60.261 0.826 RESID 71 (K): CB 32.128 32.128 31.970 0.158 RESID 71 (K): H 8.385 8.385 7.451 0.934 RESID 72 (D): N 119.428 119.428 119.832 -0.404 RESID 72 (D): HA 4.306 4.306 4.463 -0.157 RESID 72 (D): C 177.042 177.042 178.894 -1.852 RESID 72 (D): CA 58.140 58.140 57.383 0.757 RESID 72 (D): CB 40.125 40.125 40.380 -0.255 RESID 72 (D): H 8.029 8.029 7.724 0.305 RESID 73 (S): N 111.435 111.435 115.850 -4.415 RESID 73 (S): HA 4.243 4.243 4.120 0.123 RESID 73 (S): C 177.000 177.000 176.351 0.649 RESID 73 (S): CA 63.579 63.579 61.609 1.970 RESID 73 (S): CB 60.947 60.947 63.097 -2.151 RESID 73 (S): H 7.785 7.785 8.278 -0.493 RESID 74 (A): N 120.363 120.363 123.350 -2.987 RESID 74 (A): HA 3.963 3.963 3.987 -0.024 RESID 74 (A): C 178.170 178.170 179.411 -1.241 RESID 74 (A): CA 55.498 55.498 54.839 0.659 RESID 74 (A): CB 17.911 17.911 18.297 -0.386 RESID 74 (A): H 7.472 7.472 7.709 -0.237 RESID 75 (A): N 118.116 118.116 121.821 -3.705 RESID 75 (A): HA 3.948 3.948 4.078 -0.130 RESID 75 (A): C 179.341 179.341 179.425 -0.084 RESID 75 (A): CA 55.660 55.660 55.215 0.445 RESID 75 (A): CB 18.942 18.942 18.422 0.520 RESID 75 (A): H 8.653 8.653 8.584 0.069 RESID 76 (V): N 115.858 115.858 118.030 -2.172 RESID 76 (V): HA 3.656 3.656 3.762 -0.106 RESID 76 (V): C 178.051 178.051 178.041 0.010 RESID 76 (V): CA 66.651 66.651 66.714 -0.063 RESID 76 (V): CB 31.847 31.847 31.144 0.703 RESID 76 (V): H 8.124 8.124 7.990 0.134 RESID 77 (L): N 119.881 119.881 118.296 1.585 RESID 77 (L): HA 4.189 4.189 4.123 0.066 RESID 77 (L): C 179.692 179.692 179.330 0.362 RESID 77 (L): CA 57.584 57.584 56.921 0.663 RESID 77 (L): CB 41.916 41.916 41.446 0.470 RESID 77 (L): H 7.038 7.038 7.191 -0.153 RESID 78 (L): N 122.083 122.083 122.093 -0.010 RESID 78 (L): HA 4.528 4.528 4.120 0.408 RESID 78 (L): C 178.601 178.601 178.388 0.213 RESID 78 (L): CA 57.458 57.458 57.793 -0.335 RESID 78 (L): CB 41.254 41.254 41.955 -0.701 RESID 78 (L): H 7.694 7.694 8.101 -0.407 RESID 79 (L): N 120.548 120.548 118.156 2.392 RESID 79 (L): HA 3.864 3.864 4.020 -0.156 RESID 79 (L): C 178.861 178.861 178.603 0.258 RESID 79 (L): CA 58.477 58.477 58.466 0.011 RESID 79 (L): CB 41.618 41.618 41.754 -0.136 RESID 79 (L): H 8.671 8.671 8.716 -0.045 RESID 80 (E): N 117.398 117.398 116.728 0.670 RESID 80 (E): HA 4.059 4.059 4.107 -0.048 RESID 80 (E): C 178.957 178.957 177.852 1.105 RESID 80 (E): CA 59.336 59.336 58.373 0.963 RESID 80 (E): CB 29.381 29.381 29.391 -0.010 RESID 80 (E): H 7.613 7.613 7.680 -0.067 RESID 81 (L): N 120.633 120.633 120.620 0.013 RESID 81 (L): HA 4.160 4.160 4.177 -0.017 RESID 81 (L): C 180.162 180.162 178.691 1.471 RESID 81 (L): CA 58.113 58.113 57.414 0.699 RESID 81 (L): CB 42.057 42.057 42.063 -0.006 RESID 81 (L): H 7.656 7.656 7.404 0.252 RESID 82 (L): N 118.949 118.949 118.367 0.582 RESID 82 (L): HA 4.163 4.163 4.270 -0.107 RESID 82 (L): C 178.289 178.289 178.994 -0.705 RESID 82 (L): CA 57.855 57.855 56.435 1.420 RESID 82 (L): CB 42.018 42.018 39.851 2.167 RESID 82 (L): H 8.583 8.583 8.312 0.271 RESID 83 (N): N 116.570 116.570 116.968 -0.398 RESID 83 (N): HA 4.729 4.729 4.740 -0.011 RESID 83 (N): C 174.784 174.784 175.204 -0.420 RESID 83 (N): CA 53.739 53.739 53.900 -0.161 RESID 83 (N): CB 39.148 39.148 39.032 0.116 RESID 83 (N): H 7.920 7.920 7.978 -0.058 RESID 84 (K): N 120.363 120.363 119.346 1.017 RESID 84 (K): HA 4.404 4.404 4.545 -0.141 RESID 84 (K): C 175.910 175.910 174.968 0.942 RESID 84 (K): CA 56.836 56.836 55.588 1.248 RESID 84 (K): CB 32.999 32.999 32.894 0.105 RESID 84 (K): H 7.593 7.593 7.651 -0.058 N HA C CA CB H RESID 17 (I): 1.717 -0.225 -0.584 0.856 0.160 -0.401 RESID 18 (C): -0.471 -0.405 -0.395 1.816 -0.881 -0.123 RESID 19 (L): -3.335 -0.082 1.442 -0.063 0.265 -0.377 RESID 20 (R): 0.134 -0.084 0.125 0.799 0.161 0.047 RESID 21 (K): 0.268 -0.057 -0.499 0.075 -0.027 -0.028 RESID 22 (N): 0.307 -0.104 -0.492 0.200 -0.618 -0.034 RESID 23 (W): 1.790 0.090 -1.350 -2.305 0.545 0.973 RESID 24 (P): ----- 0.010 -1.191 -0.382 -0.868 ----- RESID 25 (M): -2.229 0.091 0.085 0.491 -0.096 -0.217 RESID 26 (P): ----- -0.372 -1.294 0.548 0.088 ----- RESID 27 (S): 0.848 0.003 -0.146 -0.997 0.102 -0.129 RESID 28 (Y): 1.604 0.551 1.562 -0.265 1.063 0.249 RESID 29 (R): -5.483 -0.219 -2.013 0.060 0.932 0.210 RESID 30 (C): ----- -1.602 -1.073 -2.317 -1.430 ----- RESID 31 (V): 6.049 -0.392 0.113 -0.306 0.060 0.071 RESID 32 (K): -1.168 -0.178 -1.127 1.452 0.836 -0.522 RESID 33 (E): 0.333 0.653 -0.518 -0.240 -0.304 -0.232 RESID 34 (G): 1.812 ----- -1.230 -0.615 ----- 0.384 RESID 35 (G): -1.136 ----- -0.384 -0.807 ----- 0.298 RESID 36 (P): ----- -0.031 1.096 0.115 0.171 ----- RESID 37 (A): 1.287 -0.264 0.148 1.484 -0.049 0.488 RESID 38 (H): ----- 0.194 0.277 -0.947 0.406 ----- RESID 39 (A): 5.209 0.014 -1.968 0.009 -0.911 0.123 RESID 40 (K): -1.026 -0.204 2.302 1.162 -0.654 -0.498 RESID 41 (R): 1.906 -0.048 -0.608 -2.035 2.916 0.827 RESID 42 (F): -2.687 -0.275 -1.305 0.516 1.699 -0.019 RESID 43 (T): -1.664 -0.098 0.816 0.289 -0.943 -0.069 RESID 44 (F): 2.755 0.372 0.383 0.373 1.159 1.282 RESID 45 (G): -3.016 ----- 0.787 0.117 ----- 1.361 RESID 46 (V): 0.236 0.564 -3.703 -0.274 2.155 0.820 RESID 47 (R): 2.772 -0.528 -0.709 0.272 1.851 0.078 RESID 48 (V): -3.001 0.187 -1.139 -0.266 0.173 -1.117 RESID 49 (N): 5.946 -0.959 0.041 -1.156 -3.303 -0.176 RESID 50 (T): -3.179 -0.826 0.110 0.207 1.585 -1.124 RESID 51 (S): -7.424 0.131 -0.349 -1.530 0.415 -1.544 RESID 52 (D): -1.985 0.105 0.471 -0.916 0.034 0.341 RESID 53 (R): 0.012 0.017 -0.159 -0.733 -2.073 -0.378 RESID 54 (G): 3.223 ----- 5.145 0.505 ----- -0.700 RESID 55 (W): 0.233 0.135 1.429 0.503 0.337 0.004 RESID 56 (T): -4.050 0.015 0.782 0.078 2.523 0.471 RESID 57 (D): 0.227 0.077 -0.685 1.109 -0.438 0.050 RESID 58 (E): -0.888 -0.134 -0.094 -1.125 1.049 0.044 RESID 59 (C): -0.247 0.181 -0.726 0.921 3.059 -0.249 RESID 60 (I): -0.311 0.280 -0.823 0.045 -0.281 0.319 RESID 61 (G): -3.575 ----- -1.202 -0.259 ----- 0.029 RESID 62 (E): -4.579 -0.173 0.108 0.039 0.685 -0.112 RESID 63 (P): ----- 0.423 2.128 -1.800 -0.161 ----- RESID 64 (M): -1.647 0.413 1.530 0.268 3.307 0.524 RESID 65 (P): ----- 0.411 -1.366 0.409 1.146 ----- RESID 66 (S): -1.742 0.471 -0.300 -0.737 0.725 -0.081 RESID 67 (V): -0.325 -0.514 1.020 3.319 -0.200 0.378 RESID 68 (K): -0.085 -0.449 -0.060 1.886 0.424 0.675 RESID 69 (K): -3.612 -0.135 1.000 -0.131 0.546 0.004 RESID 70 (A): 0.383 -0.010 1.840 0.372 2.059 0.288 RESID 71 (K): 2.094 -0.465 -1.104 0.826 0.158 0.934 RESID 72 (D): -0.404 -0.157 -1.852 0.757 -0.255 0.305 RESID 73 (S): -4.415 0.123 0.649 1.970 -2.151 -0.493 RESID 74 (A): -2.987 -0.024 -1.241 0.659 -0.386 -0.237 RESID 75 (A): -3.705 -0.130 -0.084 0.445 0.520 0.069 RESID 76 (V): -2.172 -0.106 0.010 -0.063 0.703 0.134 RESID 77 (L): 1.585 0.066 0.362 0.663 0.470 -0.153 RESID 78 (L): -0.010 0.408 0.213 -0.335 -0.701 -0.407 RESID 79 (L): 2.392 -0.156 0.258 0.011 -0.136 -0.045 RESID 80 (E): 0.670 -0.048 1.105 0.963 -0.010 -0.067 RESID 81 (L): 0.013 -0.017 1.471 0.699 -0.006 0.252 RESID 82 (L): 0.582 -0.107 -0.705 1.420 2.167 0.271 RESID 83 (N): -0.398 -0.011 -0.420 -0.161 0.116 -0.058 RESID 84 (K): 1.017 -0.141 0.942 1.248 0.105 -0.058 DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 62 Average Difference: 0.461 +/- 2.619 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 74 Average Difference: 0.028 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.254 ppm Count: 69 Average Difference: 0.029 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 69 Average Difference: -0.133 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 64 Average Difference: -0.312 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 62 Average Difference: -0.035 +/- 0.515 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 121.631 -2.250 RESID 16 (D): HA 4.340 4.340 4.423 -0.083 RESID 16 (D): C 178.935 178.935 177.881 1.054 RESID 16 (D): CA 57.708 57.708 57.518 0.190 RESID 16 (D): CB 40.681 40.681 40.730 -0.049 RESID 16 (D): H 8.320 8.320 8.756 -0.436 RESID 17 (I): N 121.475 121.475 120.011 1.464 RESID 17 (I): HA 3.546 3.546 3.816 -0.270 RESID 17 (I): C 177.116 177.116 177.919 -0.803 RESID 17 (I): CA 65.233 65.233 64.752 0.481 RESID 17 (I): CB 37.701 37.701 37.634 0.067 RESID 17 (I): H 7.793 7.793 7.847 -0.054 RESID 18 (C): N 117.506 117.506 118.632 -1.126 RESID 18 (C): HA 3.942 3.942 4.480 -0.538 RESID 18 (C): C 176.671 176.671 177.230 -0.559 RESID 18 (C): CA 64.624 64.624 62.744 1.880 RESID 18 (C): CB 25.965 25.965 26.617 -0.652 RESID 18 (C): H 7.823 7.823 8.104 -0.281 RESID 19 (L): N 118.832 118.832 122.090 -3.258 RESID 19 (L): HA 4.096 4.096 4.176 -0.080 RESID 19 (L): C 180.698 180.698 179.405 1.293 RESID 19 (L): CA 57.937 57.937 57.974 -0.037 RESID 19 (L): CB 42.066 42.066 41.773 0.294 RESID 19 (L): H 8.101 8.101 8.722 -0.621 RESID 20 (R): N 119.443 119.443 119.693 -0.250 RESID 20 (R): HA 3.934 3.934 4.031 -0.097 RESID 20 (R): C 178.169 178.169 177.867 0.302 RESID 20 (R): CA 58.875 58.875 58.059 0.816 RESID 20 (R): CB 29.980 29.980 29.820 0.160 RESID 20 (R): H 7.934 7.934 8.448 -0.514 RESID 21 (K): N 116.636 116.636 116.733 -0.097 RESID 21 (K): HA 3.773 3.773 3.879 -0.106 RESID 21 (K): C 175.224 175.224 175.825 -0.601 RESID 21 (K): CA 55.078 55.078 55.009 0.069 RESID 21 (K): CB 30.517 30.517 30.586 -0.069 RESID 21 (K): H 7.553 7.553 7.363 0.190 RESID 22 (N): N 114.898 114.898 114.505 0.393 RESID 22 (N): HA 4.302 4.302 4.399 -0.097 RESID 22 (N): C 174.073 174.073 174.486 -0.413 RESID 22 (N): CA 54.433 54.433 54.319 0.114 RESID 22 (N): CB 37.017 37.017 37.523 -0.506 RESID 22 (N): H 7.640 7.640 7.581 0.059 RESID 23 (W): N 120.563 120.563 120.451 0.112 RESID 23 (W): HA 5.241 5.241 5.124 0.117 RESID 23 (W): C 173.601 173.601 175.187 -1.586 RESID 23 (W): CA 51.820 51.820 54.493 -2.673 RESID 23 (W): CB 29.574 29.574 28.316 1.258 RESID 23 (W): H 8.692 8.692 7.600 1.092 RESID 24 (P): HA 4.459 4.459 4.504 -0.045 RESID 24 (P): C 175.391 175.391 176.444 -1.053 RESID 24 (P): CA 62.098 62.098 62.420 -0.322 RESID 24 (P): CB 31.582 31.582 32.701 -1.119 RESID 25 (M): N 116.562 116.562 117.084 -0.522 RESID 25 (M): HA 4.751 4.751 4.732 0.019 RESID 25 (M): C 175.240 175.240 174.876 0.364 RESID 25 (M): CA 53.800 53.800 53.455 0.345 RESID 25 (M): CB 30.695 30.695 30.999 -0.304 RESID 25 (M): H 8.201 8.201 8.436 -0.235 RESID 26 (P): HA 4.324 4.324 4.855 -0.531 RESID 26 (P): C 174.890 174.890 175.845 -0.955 RESID 26 (P): CA 63.481 63.481 62.399 1.082 RESID 26 (P): CB 32.725 32.725 32.839 -0.114 RESID 27 (S): N 116.608 116.608 115.433 1.175 RESID 27 (S): HA 4.781 4.781 4.738 0.043 RESID 27 (S): C 173.365 173.365 173.566 -0.201 RESID 27 (S): CA 57.219 57.219 58.425 -1.206 RESID 27 (S): CB 64.227 64.227 64.008 0.219 RESID 27 (S): H 8.555 8.555 8.492 0.063 RESID 28 (Y): N 125.256 125.256 123.366 1.890 RESID 28 (Y): HA 5.621 5.621 5.097 0.524 RESID 28 (Y): C 176.175 176.175 174.766 1.409 RESID 28 (Y): CA 57.563 57.563 57.675 -0.112 RESID 28 (Y): CB 41.861 41.861 40.717 1.144 RESID 28 (Y): H 8.939 8.939 8.521 0.418 RESID 29 (R): N 120.540 120.540 123.367 -2.827 RESID 29 (R): HA 4.542 4.542 4.808 -0.266 RESID 29 (R): C 173.134 173.134 175.304 -2.170 RESID 29 (R): CA 54.820 54.820 54.896 -0.076 RESID 29 (R): CB 34.721 34.721 33.145 1.576 RESID 29 (R): H 9.159 9.159 8.885 0.274 RESID 30 (C): HA 2.897 2.897 4.446 -1.549 RESID 30 (C): C 174.180 174.180 175.426 -1.246 RESID 30 (C): CA 58.719 58.719 60.218 -1.499 RESID 30 (C): CB 26.106 26.106 28.369 -2.263 RESID 31 (V): N 132.259 132.259 126.447 5.812 RESID 31 (V): HA 3.651 3.651 4.005 -0.354 RESID 31 (V): C 175.711 175.711 175.726 -0.015 RESID 31 (V): CA 64.086 64.086 64.533 -0.447 RESID 31 (V): CB 32.512 32.512 32.082 0.430 RESID 31 (V): H 8.659 8.659 8.827 -0.168 RESID 32 (K): N 118.630 118.630 120.433 -1.803 RESID 32 (K): HA 4.360 4.360 4.605 -0.245 RESID 32 (K): C 173.015 173.015 174.522 -1.507 RESID 32 (K): CA 56.402 56.402 55.255 1.147 RESID 32 (K): CB 36.004 36.004 35.001 1.003 RESID 32 (K): H 7.673 7.673 8.266 -0.593 RESID 33 (E): N 125.800 125.800 124.340 1.460 RESID 33 (E): HA 4.853 4.853 4.633 0.220 RESID 33 (E): C 175.060 175.060 175.916 -0.856 RESID 33 (E): CA 54.564 54.564 55.390 -0.826 RESID 33 (E): CB 32.137 32.137 30.939 1.198 RESID 33 (E): H 8.431 8.431 8.663 -0.232 RESID 34 (G): N 111.079 111.079 110.264 0.815 RESID 34 (G): C 172.318 172.318 173.714 -1.396 RESID 34 (G): CA 44.641 44.641 44.463 0.178 RESID 34 (G): H 8.345 8.345 8.892 -0.547 RESID 35 (G): N 107.395 107.395 108.925 -1.530 RESID 35 (G): C 171.757 171.757 173.969 -2.212 RESID 35 (G): CA 43.737 43.737 44.739 -1.002 RESID 35 (G): H 8.184 8.184 7.984 0.200 RESID 36 (P): HA 4.476 4.476 4.202 0.274 RESID 36 (P): C 177.171 177.171 176.429 0.742 RESID 36 (P): CA 62.263 62.263 64.941 -2.678 RESID 36 (P): CB 32.261 32.261 31.989 0.272 RESID 37 (A): N 120.595 120.595 114.724 5.871 RESID 37 (A): HA 3.823 3.823 4.317 -0.494 RESID 37 (A): C 178.547 178.547 178.663 -0.116 RESID 37 (A): CA 55.493 55.493 52.343 3.150 RESID 37 (A): CB 18.551 18.551 18.971 -0.420 RESID 37 (A): H 8.580 8.580 7.586 0.994 RESID 38 (H): HA 4.615 4.615 4.468 0.147 RESID 38 (H): C 174.890 174.890 174.786 0.104 RESID 38 (H): CA 55.861 55.861 57.300 -1.439 RESID 38 (H): CB 30.360 30.360 29.488 0.872 RESID 39 (A): N 128.271 128.271 121.300 6.971 RESID 39 (A): HA 4.474 4.474 4.477 -0.003 RESID 39 (A): C 174.351 174.351 177.186 -2.835 RESID 39 (A): CA 51.316 51.316 51.544 -0.228 RESID 39 (A): CB 18.111 18.111 19.358 -1.247 RESID 39 (A): H 7.697 7.697 7.636 0.061 RESID 40 (K): N 121.927 121.927 120.260 1.667 RESID 40 (K): HA 4.118 4.118 4.215 -0.097 RESID 40 (K): C 177.551 177.551 175.214 2.337 RESID 40 (K): CA 56.144 56.144 54.482 1.662 RESID 40 (K): CB 33.072 33.072 31.698 1.375 RESID 40 (K): H 7.990 7.990 7.579 0.411 RESID 41 (R): N 119.572 119.572 117.934 1.638 RESID 41 (R): HA 4.638 4.638 3.946 0.692 RESID 41 (R): C 174.770 174.770 175.514 -0.744 RESID 41 (R): CA 53.478 53.478 55.667 -2.189 RESID 41 (R): CB 33.390 33.390 30.409 2.981 RESID 41 (R): H 8.296 8.296 7.412 0.884 RESID 42 (F): N 120.381 120.381 123.198 -2.817 RESID 42 (F): HA 5.047 5.047 4.963 0.084 RESID 42 (F): C 174.407 174.407 175.763 -1.356 RESID 42 (F): CA 57.026 57.026 55.529 1.497 RESID 42 (F): CB 43.129 43.129 41.226 1.903 RESID 42 (F): H 9.339 9.339 8.879 0.460 RESID 43 (T): N 117.999 117.999 117.240 0.759 RESID 43 (T): HA 4.704 4.704 4.783 -0.079 RESID 43 (T): C 173.713 173.713 172.844 0.869 RESID 43 (T): CA 62.117 62.117 61.874 0.243 RESID 43 (T): CB 70.104 70.104 71.316 -1.212 RESID 43 (T): H 8.949 8.949 8.704 0.245 RESID 44 (F): N 129.592 129.592 126.290 3.302 RESID 44 (F): HA 5.395 5.395 4.944 0.451 RESID 44 (F): C 173.221 173.221 172.784 0.437 RESID 44 (F): CA 56.423 56.423 56.086 0.337 RESID 44 (F): CB 43.917 43.917 42.584 1.333 RESID 44 (F): H 10.048 10.048 8.781 1.267 RESID 45 (G): N 105.921 105.921 109.045 -3.124 RESID 45 (G): C 172.774 172.774 171.896 0.878 RESID 45 (G): CA 43.538 43.538 43.337 0.201 RESID 45 (G): H 9.290 9.290 7.841 1.449 RESID 46 (V): N 121.311 121.311 120.955 0.356 RESID 46 (V): HA 5.350 5.350 4.695 0.655 RESID 46 (V): C 171.140 171.140 174.909 -3.769 RESID 46 (V): CA 58.832 58.832 59.062 -0.230 RESID 46 (V): CB 36.387 36.387 34.222 2.165 RESID 46 (V): H 8.906 8.906 7.913 0.993 RESID 47 (R): N 122.102 122.102 119.269 2.833 RESID 47 (R): HA 4.571 4.571 5.064 -0.493 RESID 47 (R): C 173.683 173.683 174.347 -0.664 RESID 47 (R): CA 54.958 54.958 54.733 0.225 RESID 47 (R): CB 35.716 35.716 33.815 1.901 RESID 47 (R): H 8.008 8.008 7.802 0.206 RESID 48 (V): N 117.391 117.391 119.772 -2.381 RESID 48 (V): HA 4.787 4.787 4.473 0.314 RESID 48 (V): C 172.777 172.777 173.924 -1.147 RESID 48 (V): CA 59.970 59.970 60.507 -0.537 RESID 48 (V): CB 36.312 36.312 36.248 0.064 RESID 48 (V): H 8.103 8.103 9.155 -1.052 RESID 49 (N): N 127.065 127.065 121.796 5.269 RESID 49 (N): HA 3.536 3.536 4.430 -0.894 RESID 49 (N): C 174.221 174.221 174.008 0.213 RESID 49 (N): CA 50.607 50.607 51.660 -1.053 RESID 49 (N): CB 34.742 34.742 38.048 -3.306 RESID 49 (N): H 8.543 8.543 8.607 -0.064 RESID 50 (T): N 114.402 114.402 115.501 -1.099 RESID 50 (T): HA 2.159 2.159 3.090 -0.931 RESID 50 (T): C 175.168 175.168 175.425 -0.257 RESID 50 (T): CA 61.126 61.126 61.078 0.048 RESID 50 (T): CB 69.987 69.987 68.817 1.170 RESID 50 (T): H 6.801 6.801 7.878 -1.077 RESID 51 (S): N 114.587 114.587 120.052 -5.465 RESID 51 (S): HA 4.105 4.105 3.982 0.123 RESID 51 (S): C 174.760 174.760 174.877 -0.117 RESID 51 (S): CA 59.958 59.958 60.970 -1.012 RESID 51 (S): CB 63.115 63.115 63.148 -0.033 RESID 51 (S): H 6.797 6.797 8.607 -1.810 RESID 52 (D): N 117.329 117.329 117.849 -0.520 RESID 52 (D): HA 4.589 4.589 4.561 0.028 RESID 52 (D): C 177.236 177.236 176.867 0.369 RESID 52 (D): CA 54.550 54.550 54.725 -0.175 RESID 52 (D): CB 40.606 40.606 40.856 -0.250 RESID 52 (D): H 8.784 8.784 8.161 0.623 RESID 53 (R): N 118.330 118.330 119.527 -1.197 RESID 53 (R): HA 4.496 4.496 4.587 -0.091 RESID 53 (R): C 176.062 176.062 175.829 0.233 RESID 53 (R): CA 55.050 55.050 55.858 -0.808 RESID 53 (R): CB 31.441 31.441 33.357 -1.916 RESID 53 (R): H 7.666 7.666 7.973 -0.307 RESID 54 (G): N 110.510 110.510 107.151 3.359 RESID 54 (G): C 177.680 177.680 172.369 5.311 RESID 54 (G): CA 44.677 44.677 44.279 0.398 RESID 54 (G): H 7.248 7.248 7.824 -0.576 RESID 55 (W): N 123.328 123.328 122.985 0.343 RESID 55 (W): HA 4.919 4.919 4.654 0.265 RESID 55 (W): C 178.873 178.873 177.141 1.732 RESID 55 (W): CA 58.117 58.117 57.680 0.437 RESID 55 (W): CB 29.774 29.774 29.736 0.038 RESID 55 (W): H 8.289 8.289 8.323 -0.034 RESID 56 (T): N 114.627 114.627 118.340 -3.713 RESID 56 (T): HA 4.329 4.329 4.291 0.038 RESID 56 (T): C 175.261 175.261 174.531 0.730 RESID 56 (T): CA 61.698 61.698 61.523 0.175 RESID 56 (T): CB 72.359 72.359 69.912 2.447 RESID 56 (T): H 8.972 8.972 8.506 0.466 RESID 57 (D): N 120.151 120.151 120.938 -0.787 RESID 57 (D): HA 4.445 4.445 4.374 0.071 RESID 57 (D): C 175.710 175.710 176.578 -0.868 RESID 57 (D): CA 55.377 55.377 54.394 0.983 RESID 57 (D): CB 40.872 40.872 41.115 -0.243 RESID 57 (D): H 8.379 8.379 8.365 0.014 RESID 58 (E): N 122.449 122.449 123.189 -0.740 RESID 58 (E): HA 4.465 4.465 4.369 0.096 RESID 58 (E): C 176.412 176.412 176.567 -0.155 RESID 58 (E): CA 55.471 55.471 57.014 -1.544 RESID 58 (E): CB 31.058 31.058 30.195 0.863 RESID 58 (E): H 8.581 8.581 8.566 0.015 RESID 59 (C): N 126.725 126.725 127.012 -0.287 RESID 59 (C): HA 4.695 4.695 4.520 0.175 RESID 59 (C): C 173.364 173.364 174.030 -0.666 RESID 59 (C): CA 58.920 58.920 57.579 1.341 RESID 59 (C): CB 29.684 29.684 26.009 3.675 RESID 59 (C): H 8.671 8.671 8.931 -0.260 RESID 60 (I): N 126.614 126.614 126.971 -0.357 RESID 60 (I): HA 4.693 4.693 4.181 0.512 RESID 60 (I): C 176.175 176.175 176.701 -0.526 RESID 60 (I): CA 60.776 60.776 61.013 -0.237 RESID 60 (I): CB 38.346 38.346 38.072 0.274 RESID 60 (I): H 8.735 8.735 8.030 0.705 RESID 61 (G): N 112.366 112.366 117.232 -4.866 RESID 61 (G): C 171.844 171.844 173.593 -1.749 RESID 61 (G): CA 44.283 44.283 44.333 -0.050 RESID 61 (G): H 8.610 8.610 8.714 -0.104 RESID 62 (E): N 115.030 115.030 120.486 -5.456 RESID 62 (E): HA 4.545 4.545 4.529 0.016 RESID 62 (E): C 174.927 174.927 174.625 0.302 RESID 62 (E): CA 53.882 53.882 54.443 -0.561 RESID 62 (E): CB 30.349 30.349 29.992 0.357 RESID 62 (E): H 8.214 8.214 7.944 0.270 RESID 63 (P): HA 4.864 4.864 4.539 0.325 RESID 63 (P): C 178.286 178.286 175.948 2.338 RESID 63 (P): CA 62.260 62.260 63.534 -1.274 RESID 63 (P): CB 31.267 31.267 31.554 -0.287 RESID 64 (M): N 123.505 123.505 124.489 -0.984 RESID 64 (M): HA 5.530 5.530 4.871 0.659 RESID 64 (M): C 176.337 176.337 174.724 1.613 RESID 64 (M): CA 51.674 51.674 51.550 0.124 RESID 64 (M): CB 37.597 37.597 34.145 3.452 RESID 64 (M): H 9.267 9.267 8.895 0.372 RESID 65 (P): HA 5.086 5.086 4.290 0.796 RESID 65 (P): C 174.862 174.862 176.173 -1.311 RESID 65 (P): CA 63.666 63.666 62.982 0.684 RESID 65 (P): CB 32.527 32.527 31.298 1.229 RESID 66 (S): N 109.598 109.598 111.737 -2.139 RESID 66 (S): HA 4.813 4.813 4.896 -0.083 RESID 66 (S): C 173.368 173.368 174.851 -1.483 RESID 66 (S): CA 55.463 55.463 56.513 -1.050 RESID 66 (S): CB 66.775 66.775 66.078 0.697 RESID 66 (S): H 7.165 7.165 7.334 -0.169 RESID 67 (V): N 124.347 124.347 123.676 0.671 RESID 67 (V): HA 2.830 2.830 4.001 -1.171 RESID 67 (V): C 177.116 177.116 176.664 0.452 RESID 67 (V): CA 66.829 66.829 64.745 2.084 RESID 67 (V): CB 31.324 31.324 31.694 -0.370 RESID 67 (V): H 8.522 8.522 8.897 -0.375 RESID 68 (K): N 118.639 118.639 120.306 -1.667 RESID 68 (K): HA 3.469 3.469 4.035 -0.566 RESID 68 (K): C 178.286 178.286 178.556 -0.270 RESID 68 (K): CA 60.350 60.350 59.694 0.656 RESID 68 (K): CB 32.364 32.364 32.325 0.039 RESID 68 (K): H 8.098 8.098 7.594 0.504 RESID 69 (K): N 115.388 115.388 118.067 -2.679 RESID 69 (K): HA 4.094 4.094 4.711 -0.617 RESID 69 (K): C 179.694 179.694 178.383 1.311 RESID 69 (K): CA 58.828 58.828 58.154 0.674 RESID 69 (K): CB 32.839 32.839 32.155 0.684 RESID 69 (K): H 7.499 7.499 7.661 -0.162 RESID 70 (A): N 124.226 124.226 124.605 -0.379 RESID 70 (A): HA 4.149 4.149 4.195 -0.046 RESID 70 (A): C 181.217 181.217 180.093 1.124 RESID 70 (A): CA 55.716 55.716 55.243 0.473 RESID 70 (A): CB 20.510 20.510 18.429 2.081 RESID 70 (A): H 8.296 8.296 8.159 0.137 RESID 71 (K): N 120.522 120.522 118.763 1.759 RESID 71 (K): HA 3.643 3.643 4.141 -0.498 RESID 71 (K): C 177.937 177.937 178.854 -0.917 RESID 71 (K): CA 61.087 61.087 60.354 0.733 RESID 71 (K): CB 32.128 32.128 31.923 0.205 RESID 71 (K): H 8.385 8.385 7.604 0.781 RESID 72 (D): N 119.428 119.428 119.320 0.108 RESID 72 (D): HA 4.306 4.306 4.412 -0.106 RESID 72 (D): C 177.042 177.042 178.597 -1.555 RESID 72 (D): CA 58.140 58.140 57.721 0.419 RESID 72 (D): CB 40.125 40.125 40.530 -0.405 RESID 72 (D): H 8.029 8.029 7.847 0.182 RESID 73 (S): N 111.435 111.435 115.734 -4.299 RESID 73 (S): HA 4.243 4.243 4.179 0.064 RESID 73 (S): C 177.000 177.000 176.641 0.359 RESID 73 (S): CA 63.579 63.579 61.758 1.821 RESID 73 (S): CB 60.947 60.947 62.662 -1.715 RESID 73 (S): H 7.785 7.785 8.347 -0.562 RESID 74 (A): N 120.363 120.363 124.768 -4.405 RESID 74 (A): HA 3.963 3.963 4.003 -0.040 RESID 74 (A): C 178.170 178.170 179.374 -1.204 RESID 74 (A): CA 55.498 55.498 54.872 0.626 RESID 74 (A): CB 17.911 17.911 18.380 -0.469 RESID 74 (A): H 7.472 7.472 7.808 -0.336 RESID 75 (A): N 118.116 118.116 121.773 -3.657 RESID 75 (A): HA 3.948 3.948 4.053 -0.105 RESID 75 (A): C 179.341 179.341 179.641 -0.300 RESID 75 (A): CA 55.660 55.660 55.251 0.409 RESID 75 (A): CB 18.942 18.942 18.413 0.529 RESID 75 (A): H 8.653 8.653 8.659 -0.006 RESID 76 (V): N 115.858 115.858 118.082 -2.224 RESID 76 (V): HA 3.656 3.656 3.659 -0.003 RESID 76 (V): C 178.051 178.051 177.984 0.067 RESID 76 (V): CA 66.651 66.651 66.619 0.032 RESID 76 (V): CB 31.847 31.847 31.680 0.167 RESID 76 (V): H 8.124 8.124 8.215 -0.091 RESID 77 (L): N 119.881 119.881 118.562 1.319 RESID 77 (L): HA 4.189 4.189 4.251 -0.062 RESID 77 (L): C 179.692 179.692 179.126 0.566 RESID 77 (L): CA 57.584 57.584 56.947 0.638 RESID 77 (L): CB 41.916 41.916 41.645 0.271 RESID 77 (L): H 7.038 7.038 7.265 -0.227 RESID 78 (L): N 122.083 122.083 122.187 -0.104 RESID 78 (L): HA 4.528 4.528 4.132 0.396 RESID 78 (L): C 178.601 178.601 178.582 0.019 RESID 78 (L): CA 57.458 57.458 57.826 -0.368 RESID 78 (L): CB 41.254 41.254 42.148 -0.894 RESID 78 (L): H 7.694 7.694 8.148 -0.454 RESID 79 (L): N 120.548 120.548 118.317 2.231 RESID 79 (L): HA 3.864 3.864 3.983 -0.119 RESID 79 (L): C 178.861 178.861 179.169 -0.308 RESID 79 (L): CA 58.477 58.477 58.116 0.361 RESID 79 (L): CB 41.618 41.618 41.264 0.354 RESID 79 (L): H 8.671 8.671 8.795 -0.124 RESID 80 (E): N 117.398 117.398 117.557 -0.159 RESID 80 (E): HA 4.059 4.059 4.116 -0.057 RESID 80 (E): C 178.957 178.957 177.604 1.353 RESID 80 (E): CA 59.336 59.336 58.736 0.600 RESID 80 (E): CB 29.381 29.381 29.306 0.075 RESID 80 (E): H 7.613 7.613 7.652 -0.039 RESID 81 (L): N 120.633 120.633 119.904 0.729 RESID 81 (L): HA 4.160 4.160 4.096 0.064 RESID 81 (L): C 180.162 180.162 178.880 1.282 RESID 81 (L): CA 58.113 58.113 57.347 0.766 RESID 81 (L): CB 42.057 42.057 42.510 -0.453 RESID 81 (L): H 7.656 7.656 7.630 0.026 RESID 82 (L): N 118.949 118.949 116.963 1.986 RESID 82 (L): HA 4.163 4.163 4.171 -0.008 RESID 82 (L): C 178.289 178.289 179.089 -0.800 RESID 82 (L): CA 57.855 57.855 57.087 0.768 RESID 82 (L): CB 42.018 42.018 40.819 1.200 RESID 82 (L): H 8.583 8.583 7.962 0.621 RESID 83 (N): N 116.570 116.570 115.430 1.140 RESID 83 (N): HA 4.729 4.729 4.667 0.062 RESID 83 (N): C 174.784 174.784 174.671 0.113 RESID 83 (N): CA 53.739 53.739 53.224 0.515 RESID 83 (N): CB 39.148 39.148 39.105 0.043 RESID 83 (N): H 7.920 7.920 7.535 0.385 RESID 84 (K): N 120.363 120.363 117.667 2.696 RESID 84 (K): HA 4.404 4.404 4.135 0.270 RESID 84 (K): C 175.910 175.910 174.628 1.282 RESID 84 (K): CA 56.836 56.836 57.264 -0.428 RESID 84 (K): CB 32.999 32.999 31.678 1.321 RESID 84 (K): H 7.593 7.593 7.787 -0.194 N HA C CA CB H RESID 17 (I): 1.464 -0.270 -0.803 0.481 0.067 -0.054 RESID 18 (C): -1.126 -0.538 -0.559 1.880 -0.652 -0.281 RESID 19 (L): -3.258 -0.080 1.293 -0.037 0.294 -0.621 RESID 20 (R): -0.250 -0.097 0.302 0.816 0.160 -0.514 RESID 21 (K): -0.097 -0.106 -0.601 0.069 -0.069 0.190 RESID 22 (N): 0.393 -0.097 -0.413 0.114 -0.506 0.059 RESID 23 (W): 0.112 0.117 -1.586 -2.673 1.258 1.092 RESID 24 (P): ----- -0.045 -1.053 -0.322 -1.119 ----- RESID 25 (M): -0.522 0.019 0.364 0.345 -0.304 -0.235 RESID 26 (P): ----- -0.531 -0.955 1.082 -0.114 ----- RESID 27 (S): 1.175 0.043 -0.201 -1.206 0.219 0.063 RESID 28 (Y): 1.890 0.524 1.409 -0.112 1.144 0.418 RESID 29 (R): -2.827 -0.266 -2.170 -0.076 1.576 0.274 RESID 30 (C): ----- -1.549 -1.246 -1.499 -2.263 ----- RESID 31 (V): 5.812 -0.354 -0.015 -0.447 0.430 -0.168 RESID 32 (K): -1.803 -0.245 -1.507 1.147 1.003 -0.593 RESID 33 (E): 1.460 0.220 -0.856 -0.826 1.198 -0.232 RESID 34 (G): 0.815 ----- -1.396 0.178 ----- -0.547 RESID 35 (G): -1.530 ----- -2.212 -1.002 ----- 0.200 RESID 36 (P): ----- 0.274 0.742 -2.678 0.272 ----- RESID 37 (A): 5.871 -0.494 -0.116 3.150 -0.420 0.994 RESID 38 (H): ----- 0.147 0.104 -1.439 0.872 ----- RESID 39 (A): 6.971 -0.003 -2.835 -0.228 -1.247 0.061 RESID 40 (K): 1.667 -0.097 2.337 1.662 1.375 0.411 RESID 41 (R): 1.638 0.692 -0.744 -2.189 2.981 0.884 RESID 42 (F): -2.817 0.084 -1.356 1.497 1.903 0.460 RESID 43 (T): 0.759 -0.079 0.869 0.243 -1.212 0.245 RESID 44 (F): 3.302 0.451 0.437 0.337 1.333 1.267 RESID 45 (G): -3.124 ----- 0.878 0.201 ----- 1.449 RESID 46 (V): 0.356 0.655 -3.769 -0.230 2.165 0.993 RESID 47 (R): 2.833 -0.493 -0.664 0.225 1.901 0.206 RESID 48 (V): -2.381 0.314 -1.147 -0.537 0.064 -1.052 RESID 49 (N): 5.269 -0.894 0.213 -1.053 -3.306 -0.064 RESID 50 (T): -1.099 -0.931 -0.257 0.048 1.170 -1.077 RESID 51 (S): -5.465 0.123 -0.117 -1.012 -0.033 -1.810 RESID 52 (D): -0.520 0.028 0.369 -0.175 -0.250 0.623 RESID 53 (R): -1.197 -0.091 0.233 -0.808 -1.916 -0.307 RESID 54 (G): 3.359 ----- 5.311 0.398 ----- -0.576 RESID 55 (W): 0.343 0.265 1.732 0.437 0.038 -0.034 RESID 56 (T): -3.713 0.038 0.730 0.175 2.447 0.466 RESID 57 (D): -0.787 0.071 -0.868 0.983 -0.243 0.014 RESID 58 (E): -0.740 0.096 -0.155 -1.544 0.863 0.015 RESID 59 (C): -0.287 0.175 -0.666 1.341 3.675 -0.260 RESID 60 (I): -0.357 0.512 -0.526 -0.237 0.274 0.705 RESID 61 (G): -4.866 ----- -1.749 -0.050 ----- -0.104 RESID 62 (E): -5.456 0.016 0.302 -0.561 0.357 0.270 RESID 63 (P): ----- 0.325 2.338 -1.274 -0.287 ----- RESID 64 (M): -0.984 0.659 1.613 0.124 3.452 0.372 RESID 65 (P): ----- 0.796 -1.311 0.684 1.229 ----- RESID 66 (S): -2.139 -0.083 -1.483 -1.050 0.697 -0.169 RESID 67 (V): 0.671 -1.171 0.452 2.084 -0.370 -0.375 RESID 68 (K): -1.667 -0.566 -0.270 0.656 0.039 0.504 RESID 69 (K): -2.679 -0.617 1.311 0.674 0.684 -0.162 RESID 70 (A): -0.379 -0.046 1.124 0.473 2.081 0.137 RESID 71 (K): 1.759 -0.498 -0.917 0.733 0.205 0.781 RESID 72 (D): 0.108 -0.106 -1.555 0.419 -0.405 0.182 RESID 73 (S): -4.299 0.064 0.359 1.821 -1.715 -0.562 RESID 74 (A): -4.405 -0.040 -1.204 0.626 -0.469 -0.336 RESID 75 (A): -3.657 -0.105 -0.300 0.409 0.529 -0.006 RESID 76 (V): -2.224 -0.003 0.067 0.032 0.167 -0.091 RESID 77 (L): 1.319 -0.062 0.566 0.638 0.271 -0.227 RESID 78 (L): -0.104 0.396 0.019 -0.368 -0.894 -0.454 RESID 79 (L): 2.231 -0.119 -0.308 0.361 0.354 -0.124 RESID 80 (E): -0.159 -0.057 1.353 0.600 0.075 -0.039 RESID 81 (L): 0.729 0.064 1.282 0.766 -0.453 0.026 RESID 82 (L): 1.986 -0.008 -0.800 0.768 1.200 0.621 RESID 83 (N): 1.140 0.062 0.113 0.515 0.043 0.385 RESID 84 (K): 2.696 0.270 1.282 -0.428 1.321 -0.194 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 62 Average Difference: 0.178 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 74 Average Difference: 0.044 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 1.343 ppm Count: 69 Average Difference: 0.118 +/- 1.347 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 69 Average Difference: -0.077 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 64 Average Difference: -0.361 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 62 Average Difference: -0.043 +/- 0.570 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 121.201 -1.820 RESID 16 (D): HA 4.340 4.340 4.345 -0.005 RESID 16 (D): C 178.935 178.935 177.994 0.941 RESID 16 (D): CA 57.708 57.708 58.473 -0.765 RESID 16 (D): CB 40.681 40.681 40.503 0.178 RESID 16 (D): H 8.320 8.320 8.666 -0.346 RESID 17 (I): N 121.475 121.475 119.441 2.034 RESID 17 (I): HA 3.546 3.546 3.775 -0.229 RESID 17 (I): C 177.116 177.116 177.796 -0.680 RESID 17 (I): CA 65.233 65.233 64.696 0.537 RESID 17 (I): CB 37.701 37.701 37.770 -0.069 RESID 17 (I): H 7.793 7.793 7.966 -0.173 RESID 18 (C): N 117.506 117.506 118.040 -0.534 RESID 18 (C): HA 3.942 3.942 4.371 -0.429 RESID 18 (C): C 176.671 176.671 176.956 -0.285 RESID 18 (C): CA 64.624 64.624 62.610 2.014 RESID 18 (C): CB 25.965 25.965 27.122 -1.157 RESID 18 (C): H 7.823 7.823 7.390 0.433 RESID 19 (L): N 118.832 118.832 123.281 -4.449 RESID 19 (L): HA 4.096 4.096 4.266 -0.170 RESID 19 (L): C 180.698 180.698 179.228 1.470 RESID 19 (L): CA 57.937 57.937 58.033 -0.096 RESID 19 (L): CB 42.066 42.066 41.902 0.164 RESID 19 (L): H 8.101 8.101 8.474 -0.373 RESID 20 (R): N 119.443 119.443 119.488 -0.045 RESID 20 (R): HA 3.934 3.934 3.942 -0.008 RESID 20 (R): C 178.169 178.169 177.787 0.382 RESID 20 (R): CA 58.875 58.875 58.743 0.132 RESID 20 (R): CB 29.980 29.980 30.076 -0.096 RESID 20 (R): H 7.934 7.934 8.492 -0.558 RESID 21 (K): N 116.636 116.636 116.588 0.048 RESID 21 (K): HA 3.773 3.773 3.874 -0.101 RESID 21 (K): C 175.224 175.224 175.124 0.100 RESID 21 (K): CA 55.078 55.078 55.293 -0.215 RESID 21 (K): CB 30.517 30.517 30.825 -0.308 RESID 21 (K): H 7.553 7.553 7.283 0.270 RESID 22 (N): N 114.898 114.898 112.439 2.459 RESID 22 (N): HA 4.302 4.302 4.386 -0.084 RESID 22 (N): C 174.073 174.073 174.566 -0.493 RESID 22 (N): CA 54.433 54.433 54.581 -0.148 RESID 22 (N): CB 37.017 37.017 36.751 0.266 RESID 22 (N): H 7.640 7.640 7.612 0.028 RESID 23 (W): N 120.563 120.563 120.067 0.496 RESID 23 (W): HA 5.241 5.241 5.178 0.063 RESID 23 (W): C 173.601 173.601 174.621 -1.020 RESID 23 (W): CA 51.820 51.820 54.181 -2.361 RESID 23 (W): CB 29.574 29.574 28.893 0.681 RESID 23 (W): H 8.692 8.692 7.954 0.738 RESID 24 (P): HA 4.459 4.459 4.590 -0.131 RESID 24 (P): C 175.391 175.391 176.826 -1.435 RESID 24 (P): CA 62.098 62.098 61.992 0.106 RESID 24 (P): CB 31.582 31.582 32.665 -1.083 RESID 25 (M): N 116.562 116.562 118.294 -1.732 RESID 25 (M): HA 4.751 4.751 4.598 0.153 RESID 25 (M): C 175.240 175.240 175.111 0.129 RESID 25 (M): CA 53.800 53.800 53.500 0.300 RESID 25 (M): CB 30.695 30.695 30.411 0.284 RESID 25 (M): H 8.201 8.201 8.556 -0.355 RESID 26 (P): HA 4.324 4.324 4.496 -0.172 RESID 26 (P): C 174.890 174.890 176.245 -1.355 RESID 26 (P): CA 63.481 63.481 63.100 0.381 RESID 26 (P): CB 32.725 32.725 32.456 0.268 RESID 27 (S): N 116.608 116.608 115.332 1.276 RESID 27 (S): HA 4.781 4.781 4.708 0.073 RESID 27 (S): C 173.365 173.365 173.394 -0.029 RESID 27 (S): CA 57.219 57.219 57.919 -0.700 RESID 27 (S): CB 64.227 64.227 64.204 0.023 RESID 27 (S): H 8.555 8.555 8.366 0.189 RESID 28 (Y): N 125.256 125.256 123.624 1.632 RESID 28 (Y): HA 5.621 5.621 5.030 0.591 RESID 28 (Y): C 176.175 176.175 174.736 1.439 RESID 28 (Y): CA 57.563 57.563 57.728 -0.165 RESID 28 (Y): CB 41.861 41.861 40.562 1.299 RESID 28 (Y): H 8.939 8.939 8.581 0.358 RESID 29 (R): N 120.540 120.540 125.013 -4.473 RESID 29 (R): HA 4.542 4.542 4.770 -0.228 RESID 29 (R): C 173.134 173.134 175.088 -1.954 RESID 29 (R): CA 54.820 54.820 54.298 0.521 RESID 29 (R): CB 34.721 34.721 33.559 1.162 RESID 29 (R): H 9.159 9.159 9.182 -0.023 RESID 30 (C): HA 2.897 2.897 4.710 -1.813 RESID 30 (C): C 174.180 174.180 175.565 -1.385 RESID 30 (C): CA 58.719 58.719 59.466 -0.747 RESID 30 (C): CB 26.106 26.106 28.317 -2.211 RESID 31 (V): N 132.259 132.259 121.711 10.548 RESID 31 (V): HA 3.651 3.651 4.157 -0.506 RESID 31 (V): C 175.711 175.711 175.756 -0.045 RESID 31 (V): CA 64.086 64.086 63.514 0.572 RESID 31 (V): CB 32.512 32.512 32.108 0.404 RESID 31 (V): H 8.659 8.659 8.491 0.168 RESID 32 (K): N 118.630 118.630 122.161 -3.531 RESID 32 (K): HA 4.360 4.360 4.612 -0.252 RESID 32 (K): C 173.015 173.015 174.483 -1.468 RESID 32 (K): CA 56.402 56.402 55.874 0.528 RESID 32 (K): CB 36.004 36.004 34.293 1.711 RESID 32 (K): H 7.673 7.673 8.250 -0.577 RESID 33 (E): N 125.800 125.800 123.662 2.138 RESID 33 (E): HA 4.853 4.853 4.418 0.435 RESID 33 (E): C 175.060 175.060 175.045 0.015 RESID 33 (E): CA 54.564 54.564 54.955 -0.391 RESID 33 (E): CB 32.137 32.137 32.575 -0.438 RESID 33 (E): H 8.431 8.431 8.420 0.011 RESID 34 (G): N 111.079 111.079 107.523 3.556 RESID 34 (G): C 172.318 172.318 172.641 -0.323 RESID 34 (G): CA 44.641 44.641 44.573 0.068 RESID 34 (G): H 8.345 8.345 8.252 0.093 RESID 35 (G): N 107.395 107.395 108.440 -1.045 RESID 35 (G): C 171.757 171.757 172.441 -0.684 RESID 35 (G): CA 43.737 43.737 44.569 -0.832 RESID 35 (G): H 8.184 8.184 7.663 0.521 RESID 36 (P): HA 4.476 4.476 4.162 0.314 RESID 36 (P): C 177.171 177.171 176.178 0.993 RESID 36 (P): CA 62.263 62.263 64.497 -2.234 RESID 36 (P): CB 32.261 32.261 32.256 0.005 RESID 37 (A): N 120.595 120.595 115.504 5.091 RESID 37 (A): HA 3.823 3.823 4.286 -0.463 RESID 37 (A): C 178.547 178.547 178.976 -0.429 RESID 37 (A): CA 55.493 55.493 52.247 3.246 RESID 37 (A): CB 18.551 18.551 18.972 -0.421 RESID 37 (A): H 8.580 8.580 7.645 0.935 RESID 38 (H): HA 4.615 4.615 4.510 0.105 RESID 38 (H): C 174.890 174.890 174.808 0.082 RESID 38 (H): CA 55.861 55.861 57.584 -1.723 RESID 38 (H): CB 30.360 30.360 29.721 0.639 RESID 39 (A): N 128.271 128.271 120.479 7.792 RESID 39 (A): HA 4.474 4.474 4.367 0.107 RESID 39 (A): C 174.351 174.351 177.707 -3.356 RESID 39 (A): CA 51.316 51.316 51.368 -0.052 RESID 39 (A): CB 18.111 18.111 18.485 -0.374 RESID 39 (A): H 7.697 7.697 7.659 0.038 RESID 40 (K): N 121.927 121.927 120.441 1.486 RESID 40 (K): HA 4.118 4.118 3.971 0.147 RESID 40 (K): C 177.551 177.551 175.424 2.127 RESID 40 (K): CA 56.144 56.144 55.022 1.123 RESID 40 (K): CB 33.072 33.072 31.585 1.487 RESID 40 (K): H 7.990 7.990 7.303 0.687 RESID 41 (R): N 119.572 119.572 116.605 2.967 RESID 41 (R): HA 4.638 4.638 4.621 0.017 RESID 41 (R): C 174.770 174.770 175.284 -0.514 RESID 41 (R): CA 53.478 53.478 55.299 -1.821 RESID 41 (R): CB 33.390 33.390 30.973 2.417 RESID 41 (R): H 8.296 8.296 7.209 1.087 RESID 42 (F): N 120.381 120.381 122.241 -1.860 RESID 42 (F): HA 5.047 5.047 5.291 -0.244 RESID 42 (F): C 174.407 174.407 175.832 -1.425 RESID 42 (F): CA 57.026 57.026 56.486 0.540 RESID 42 (F): CB 43.129 43.129 41.437 1.692 RESID 42 (F): H 9.339 9.339 9.278 0.061 RESID 43 (T): N 117.999 117.999 119.756 -1.757 RESID 43 (T): HA 4.704 4.704 4.812 -0.108 RESID 43 (T): C 173.713 173.713 172.702 1.011 RESID 43 (T): CA 62.117 62.117 61.553 0.564 RESID 43 (T): CB 70.104 70.104 70.438 -0.334 RESID 43 (T): H 8.949 8.949 9.171 -0.222 RESID 44 (F): N 129.592 129.592 126.932 2.660 RESID 44 (F): HA 5.395 5.395 4.987 0.408 RESID 44 (F): C 173.221 173.221 172.758 0.463 RESID 44 (F): CA 56.423 56.423 56.143 0.280 RESID 44 (F): CB 43.917 43.917 42.427 1.490 RESID 44 (F): H 10.048 10.048 8.821 1.227 RESID 45 (G): N 105.921 105.921 109.621 -3.700 RESID 45 (G): C 172.774 172.774 171.688 1.086 RESID 45 (G): CA 43.538 43.538 43.357 0.181 RESID 45 (G): H 9.290 9.290 7.909 1.381 RESID 46 (V): N 121.311 121.311 121.804 -0.493 RESID 46 (V): HA 5.350 5.350 4.679 0.671 RESID 46 (V): C 171.140 171.140 174.870 -3.730 RESID 46 (V): CA 58.832 58.832 59.752 -0.920 RESID 46 (V): CB 36.387 36.387 34.299 2.088 RESID 46 (V): H 8.906 8.906 7.950 0.956 RESID 47 (R): N 122.102 122.102 120.333 1.769 RESID 47 (R): HA 4.571 4.571 5.213 -0.642 RESID 47 (R): C 173.683 173.683 174.443 -0.760 RESID 47 (R): CA 54.958 54.958 54.533 0.425 RESID 47 (R): CB 35.716 35.716 33.801 1.915 RESID 47 (R): H 8.008 8.008 7.815 0.193 RESID 48 (V): N 117.391 117.391 120.573 -3.182 RESID 48 (V): HA 4.787 4.787 4.533 0.254 RESID 48 (V): C 172.777 172.777 173.438 -0.661 RESID 48 (V): CA 59.970 59.970 60.444 -0.474 RESID 48 (V): CB 36.312 36.312 36.133 0.180 RESID 48 (V): H 8.103 8.103 9.026 -0.923 RESID 49 (N): N 127.065 127.065 122.107 4.958 RESID 49 (N): HA 3.536 3.536 4.287 -0.751 RESID 49 (N): C 174.221 174.221 174.306 -0.085 RESID 49 (N): CA 50.607 50.607 51.145 -0.538 RESID 49 (N): CB 34.742 34.742 37.403 -2.661 RESID 49 (N): H 8.543 8.543 8.627 -0.084 RESID 50 (T): N 114.402 114.402 115.095 -0.693 RESID 50 (T): HA 2.159 2.159 2.996 -0.837 RESID 50 (T): C 175.168 175.168 175.791 -0.623 RESID 50 (T): CA 61.126 61.126 61.714 -0.588 RESID 50 (T): CB 69.987 69.987 68.915 1.072 RESID 50 (T): H 6.801 6.801 7.659 -0.858 RESID 51 (S): N 114.587 114.587 120.723 -6.136 RESID 51 (S): HA 4.105 4.105 4.079 0.026 RESID 51 (S): C 174.760 174.760 174.891 -0.131 RESID 51 (S): CA 59.958 59.958 61.177 -1.219 RESID 51 (S): CB 63.115 63.115 63.074 0.042 RESID 51 (S): H 6.797 6.797 8.650 -1.853 RESID 52 (D): N 117.329 117.329 118.831 -1.502 RESID 52 (D): HA 4.589 4.589 4.589 -0.000 RESID 52 (D): C 177.236 177.236 176.437 0.799 RESID 52 (D): CA 54.550 54.550 54.344 0.206 RESID 52 (D): CB 40.606 40.606 40.759 -0.153 RESID 52 (D): H 8.784 8.784 7.993 0.791 RESID 53 (R): N 118.330 118.330 120.416 -2.086 RESID 53 (R): HA 4.496 4.496 4.389 0.107 RESID 53 (R): C 176.062 176.062 176.203 -0.141 RESID 53 (R): CA 55.050 55.050 56.031 -0.981 RESID 53 (R): CB 31.441 31.441 32.994 -1.553 RESID 53 (R): H 7.666 7.666 7.824 -0.158 RESID 54 (G): N 110.510 110.510 107.279 3.231 RESID 54 (G): C 177.680 177.680 172.649 5.031 RESID 54 (G): CA 44.677 44.677 44.155 0.522 RESID 54 (G): H 7.248 7.248 7.795 -0.547 RESID 55 (W): N 123.328 123.328 123.528 -0.200 RESID 55 (W): HA 4.919 4.919 4.791 0.128 RESID 55 (W): C 178.873 178.873 177.438 1.435 RESID 55 (W): CA 58.117 58.117 57.198 0.919 RESID 55 (W): CB 29.774 29.774 29.388 0.386 RESID 55 (W): H 8.289 8.289 8.242 0.047 RESID 56 (T): N 114.627 114.627 118.900 -4.273 RESID 56 (T): HA 4.329 4.329 4.271 0.058 RESID 56 (T): C 175.261 175.261 174.813 0.448 RESID 56 (T): CA 61.698 61.698 61.676 0.022 RESID 56 (T): CB 72.359 72.359 69.567 2.792 RESID 56 (T): H 8.972 8.972 8.578 0.394 RESID 57 (D): N 120.151 120.151 121.604 -1.453 RESID 57 (D): HA 4.445 4.445 4.468 -0.023 RESID 57 (D): C 175.710 175.710 176.481 -0.771 RESID 57 (D): CA 55.377 55.377 55.111 0.266 RESID 57 (D): CB 40.872 40.872 41.330 -0.458 RESID 57 (D): H 8.379 8.379 8.384 -0.005 RESID 58 (E): N 122.449 122.449 123.777 -1.328 RESID 58 (E): HA 4.465 4.465 4.407 0.058 RESID 58 (E): C 176.412 176.412 176.505 -0.093 RESID 58 (E): CA 55.471 55.471 57.010 -1.539 RESID 58 (E): CB 31.058 31.058 29.837 1.222 RESID 58 (E): H 8.581 8.581 8.616 -0.035 RESID 59 (C): N 126.725 126.725 127.934 -1.209 RESID 59 (C): HA 4.695 4.695 4.507 0.188 RESID 59 (C): C 173.364 173.364 174.103 -0.739 RESID 59 (C): CA 58.920 58.920 57.662 1.258 RESID 59 (C): CB 29.684 29.684 26.121 3.563 RESID 59 (C): H 8.671 8.671 8.739 -0.068 RESID 60 (I): N 126.614 126.614 126.477 0.137 RESID 60 (I): HA 4.693 4.693 4.457 0.236 RESID 60 (I): C 176.175 176.175 176.777 -0.602 RESID 60 (I): CA 60.776 60.776 60.205 0.571 RESID 60 (I): CB 38.346 38.346 37.441 0.905 RESID 60 (I): H 8.735 8.735 7.913 0.822 RESID 61 (G): N 112.366 112.366 116.321 -3.955 RESID 61 (G): C 171.844 171.844 173.680 -1.836 RESID 61 (G): CA 44.283 44.283 44.197 0.086 RESID 61 (G): H 8.610 8.610 8.739 -0.129 RESID 62 (E): N 115.030 115.030 120.048 -5.018 RESID 62 (E): HA 4.545 4.545 4.650 -0.105 RESID 62 (E): C 174.927 174.927 174.626 0.301 RESID 62 (E): CA 53.882 53.882 54.034 -0.152 RESID 62 (E): CB 30.349 30.349 30.019 0.330 RESID 62 (E): H 8.214 8.214 8.051 0.163 RESID 63 (P): HA 4.864 4.864 4.576 0.288 RESID 63 (P): C 178.286 178.286 176.275 2.011 RESID 63 (P): CA 62.260 62.260 63.799 -1.539 RESID 63 (P): CB 31.267 31.267 31.752 -0.485 RESID 64 (M): N 123.505 123.505 125.401 -1.896 RESID 64 (M): HA 5.530 5.530 5.005 0.525 RESID 64 (M): C 176.337 176.337 175.211 1.126 RESID 64 (M): CA 51.674 51.674 51.494 0.180 RESID 64 (M): CB 37.597 37.597 34.039 3.558 RESID 64 (M): H 9.267 9.267 8.787 0.480 RESID 65 (P): HA 5.086 5.086 4.603 0.483 RESID 65 (P): C 174.862 174.862 175.835 -0.973 RESID 65 (P): CA 63.666 63.666 63.311 0.355 RESID 65 (P): CB 32.527 32.527 31.645 0.882 RESID 66 (S): N 109.598 109.598 112.664 -3.066 RESID 66 (S): HA 4.813 4.813 4.784 0.029 RESID 66 (S): C 173.368 173.368 174.170 -0.802 RESID 66 (S): CA 55.463 55.463 56.852 -1.389 RESID 66 (S): CB 66.775 66.775 66.831 -0.056 RESID 66 (S): H 7.165 7.165 7.624 -0.459 RESID 67 (V): N 124.347 124.347 124.817 -0.470 RESID 67 (V): HA 2.830 2.830 2.945 -0.115 RESID 67 (V): C 177.116 177.116 177.290 -0.174 RESID 67 (V): CA 66.829 66.829 65.073 1.756 RESID 67 (V): CB 31.324 31.324 30.857 0.467 RESID 67 (V): H 8.522 8.522 8.381 0.141 RESID 68 (K): N 118.639 118.639 119.566 -0.927 RESID 68 (K): HA 3.469 3.469 4.023 -0.554 RESID 68 (K): C 178.286 178.286 178.389 -0.103 RESID 68 (K): CA 60.350 60.350 59.440 0.910 RESID 68 (K): CB 32.364 32.364 31.930 0.434 RESID 68 (K): H 8.098 8.098 8.342 -0.244 RESID 69 (K): N 115.388 115.388 117.455 -2.067 RESID 69 (K): HA 4.094 4.094 4.304 -0.210 RESID 69 (K): C 179.694 179.694 178.179 1.515 RESID 69 (K): CA 58.828 58.828 58.301 0.527 RESID 69 (K): CB 32.839 32.839 32.143 0.696 RESID 69 (K): H 7.499 7.499 8.060 -0.561 RESID 70 (A): N 124.226 124.226 124.587 -0.361 RESID 70 (A): HA 4.149 4.149 4.127 0.022 RESID 70 (A): C 181.217 181.217 179.173 2.044 RESID 70 (A): CA 55.716 55.716 55.356 0.360 RESID 70 (A): CB 20.510 20.510 18.584 1.926 RESID 70 (A): H 8.296 8.296 7.991 0.305 RESID 71 (K): N 120.522 120.522 117.964 2.558 RESID 71 (K): HA 3.643 3.643 4.065 -0.422 RESID 71 (K): C 177.937 177.937 178.466 -0.529 RESID 71 (K): CA 61.087 61.087 59.653 1.434 RESID 71 (K): CB 32.128 32.128 31.599 0.529 RESID 71 (K): H 8.385 8.385 7.446 0.939 RESID 72 (D): N 119.428 119.428 120.771 -1.343 RESID 72 (D): HA 4.306 4.306 4.397 -0.091 RESID 72 (D): C 177.042 177.042 178.740 -1.698 RESID 72 (D): CA 58.140 58.140 57.474 0.666 RESID 72 (D): CB 40.125 40.125 40.348 -0.223 RESID 72 (D): H 8.029 8.029 7.783 0.246 RESID 73 (S): N 111.435 111.435 115.802 -4.367 RESID 73 (S): HA 4.243 4.243 4.125 0.118 RESID 73 (S): C 177.000 177.000 176.301 0.699 RESID 73 (S): CA 63.579 63.579 61.353 2.226 RESID 73 (S): CB 60.947 60.947 63.015 -2.068 RESID 73 (S): H 7.785 7.785 8.086 -0.301 RESID 74 (A): N 120.363 120.363 123.483 -3.120 RESID 74 (A): HA 3.963 3.963 4.013 -0.050 RESID 74 (A): C 178.170 178.170 179.425 -1.255 RESID 74 (A): CA 55.498 55.498 55.011 0.487 RESID 74 (A): CB 17.911 17.911 18.414 -0.503 RESID 74 (A): H 7.472 7.472 7.715 -0.243 RESID 75 (A): N 118.116 118.116 121.592 -3.476 RESID 75 (A): HA 3.948 3.948 4.076 -0.128 RESID 75 (A): C 179.341 179.341 179.535 -0.194 RESID 75 (A): CA 55.660 55.660 55.284 0.376 RESID 75 (A): CB 18.942 18.942 18.662 0.280 RESID 75 (A): H 8.653 8.653 8.517 0.136 RESID 76 (V): N 115.858 115.858 118.027 -2.169 RESID 76 (V): HA 3.656 3.656 3.736 -0.080 RESID 76 (V): C 178.051 178.051 177.847 0.204 RESID 76 (V): CA 66.651 66.651 67.241 -0.590 RESID 76 (V): CB 31.847 31.847 31.672 0.175 RESID 76 (V): H 8.124 8.124 7.879 0.245 RESID 77 (L): N 119.881 119.881 118.945 0.936 RESID 77 (L): HA 4.189 4.189 4.058 0.131 RESID 77 (L): C 179.692 179.692 178.908 0.784 RESID 77 (L): CA 57.584 57.584 57.272 0.312 RESID 77 (L): CB 41.916 41.916 41.640 0.276 RESID 77 (L): H 7.038 7.038 7.418 -0.380 RESID 78 (L): N 122.083 122.083 121.850 0.233 RESID 78 (L): HA 4.528 4.528 4.131 0.397 RESID 78 (L): C 178.601 178.601 178.575 0.026 RESID 78 (L): CA 57.458 57.458 57.836 -0.378 RESID 78 (L): CB 41.254 41.254 41.906 -0.652 RESID 78 (L): H 7.694 7.694 8.114 -0.420 RESID 79 (L): N 120.548 120.548 118.777 1.771 RESID 79 (L): HA 3.864 3.864 4.017 -0.153 RESID 79 (L): C 178.861 178.861 179.127 -0.266 RESID 79 (L): CA 58.477 58.477 58.194 0.283 RESID 79 (L): CB 41.618 41.618 41.246 0.372 RESID 79 (L): H 8.671 8.671 8.525 0.146 RESID 80 (E): N 117.398 117.398 117.695 -0.297 RESID 80 (E): HA 4.059 4.059 4.078 -0.019 RESID 80 (E): C 178.957 178.957 178.033 0.924 RESID 80 (E): CA 59.336 59.336 58.788 0.548 RESID 80 (E): CB 29.381 29.381 29.493 -0.112 RESID 80 (E): H 7.613 7.613 7.537 0.076 RESID 81 (L): N 120.633 120.633 119.798 0.835 RESID 81 (L): HA 4.160 4.160 4.186 -0.026 RESID 81 (L): C 180.162 180.162 179.123 1.039 RESID 81 (L): CA 58.113 58.113 57.049 1.064 RESID 81 (L): CB 42.057 42.057 42.085 -0.028 RESID 81 (L): H 7.656 7.656 7.231 0.425 RESID 82 (L): N 118.949 118.949 117.607 1.342 RESID 82 (L): HA 4.163 4.163 4.204 -0.041 RESID 82 (L): C 178.289 178.289 178.435 -0.146 RESID 82 (L): CA 57.855 57.855 57.243 0.612 RESID 82 (L): CB 42.018 42.018 41.068 0.950 RESID 82 (L): H 8.583 8.583 8.539 0.044 RESID 83 (N): N 116.570 116.570 115.974 0.596 RESID 83 (N): HA 4.729 4.729 4.688 0.041 RESID 83 (N): C 174.784 174.784 175.505 -0.721 RESID 83 (N): CA 53.739 53.739 53.949 -0.210 RESID 83 (N): CB 39.148 39.148 38.895 0.253 RESID 83 (N): H 7.920 7.920 7.769 0.151 RESID 84 (K): N 120.363 120.363 119.943 0.420 RESID 84 (K): HA 4.404 4.404 4.491 -0.087 RESID 84 (K): C 175.910 175.910 174.978 0.932 RESID 84 (K): CA 56.836 56.836 56.071 0.765 RESID 84 (K): CB 32.999 32.999 32.556 0.443 RESID 84 (K): H 7.593 7.593 7.716 -0.123 N HA C CA CB H RESID 17 (I): 2.034 -0.229 -0.680 0.537 -0.069 -0.173 RESID 18 (C): -0.534 -0.429 -0.285 2.014 -1.157 0.433 RESID 19 (L): -4.449 -0.170 1.470 -0.096 0.164 -0.373 RESID 20 (R): -0.045 -0.008 0.382 0.132 -0.096 -0.558 RESID 21 (K): 0.048 -0.101 0.100 -0.215 -0.308 0.270 RESID 22 (N): 2.459 -0.084 -0.493 -0.148 0.266 0.028 RESID 23 (W): 0.496 0.063 -1.020 -2.361 0.681 0.738 RESID 24 (P): ----- -0.131 -1.435 0.106 -1.083 ----- RESID 25 (M): -1.732 0.153 0.129 0.300 0.284 -0.355 RESID 26 (P): ----- -0.172 -1.355 0.381 0.268 ----- RESID 27 (S): 1.276 0.073 -0.029 -0.700 0.023 0.189 RESID 28 (Y): 1.632 0.591 1.439 -0.165 1.299 0.358 RESID 29 (R): -4.473 -0.228 -1.954 0.521 1.162 -0.023 RESID 30 (C): ----- -1.813 -1.385 -0.747 -2.211 ----- RESID 31 (V): 10.548 -0.506 -0.045 0.572 0.404 0.168 RESID 32 (K): -3.531 -0.252 -1.468 0.528 1.711 -0.577 RESID 33 (E): 2.138 0.435 0.015 -0.391 -0.438 0.011 RESID 34 (G): 3.556 ----- -0.323 0.068 ----- 0.093 RESID 35 (G): -1.045 ----- -0.684 -0.832 ----- 0.521 RESID 36 (P): ----- 0.314 0.993 -2.234 0.005 ----- RESID 37 (A): 5.091 -0.463 -0.429 3.246 -0.421 0.935 RESID 38 (H): ----- 0.105 0.082 -1.723 0.639 ----- RESID 39 (A): 7.792 0.107 -3.356 -0.052 -0.374 0.038 RESID 40 (K): 1.486 0.147 2.127 1.123 1.487 0.687 RESID 41 (R): 2.967 0.017 -0.514 -1.821 2.417 1.087 RESID 42 (F): -1.860 -0.244 -1.425 0.540 1.692 0.061 RESID 43 (T): -1.757 -0.108 1.011 0.564 -0.334 -0.222 RESID 44 (F): 2.660 0.408 0.463 0.280 1.490 1.227 RESID 45 (G): -3.700 ----- 1.086 0.181 ----- 1.381 RESID 46 (V): -0.493 0.671 -3.730 -0.920 2.088 0.956 RESID 47 (R): 1.769 -0.642 -0.760 0.425 1.915 0.193 RESID 48 (V): -3.182 0.254 -0.661 -0.474 0.180 -0.923 RESID 49 (N): 4.958 -0.751 -0.085 -0.538 -2.661 -0.084 RESID 50 (T): -0.693 -0.837 -0.623 -0.588 1.072 -0.858 RESID 51 (S): -6.136 0.026 -0.131 -1.219 0.042 -1.853 RESID 52 (D): -1.502 -0.000 0.799 0.206 -0.153 0.791 RESID 53 (R): -2.086 0.107 -0.141 -0.981 -1.553 -0.158 RESID 54 (G): 3.231 ----- 5.031 0.522 ----- -0.547 RESID 55 (W): -0.200 0.128 1.435 0.919 0.386 0.047 RESID 56 (T): -4.273 0.058 0.448 0.022 2.792 0.394 RESID 57 (D): -1.453 -0.023 -0.771 0.266 -0.458 -0.005 RESID 58 (E): -1.328 0.058 -0.093 -1.539 1.222 -0.035 RESID 59 (C): -1.209 0.188 -0.739 1.258 3.563 -0.068 RESID 60 (I): 0.137 0.236 -0.602 0.571 0.905 0.822 RESID 61 (G): -3.955 ----- -1.836 0.086 ----- -0.129 RESID 62 (E): -5.018 -0.105 0.301 -0.152 0.330 0.163 RESID 63 (P): ----- 0.288 2.011 -1.539 -0.485 ----- RESID 64 (M): -1.896 0.525 1.126 0.180 3.558 0.480 RESID 65 (P): ----- 0.483 -0.973 0.355 0.882 ----- RESID 66 (S): -3.066 0.029 -0.802 -1.389 -0.056 -0.459 RESID 67 (V): -0.470 -0.115 -0.174 1.756 0.467 0.141 RESID 68 (K): -0.927 -0.554 -0.103 0.910 0.434 -0.244 RESID 69 (K): -2.067 -0.210 1.515 0.527 0.696 -0.561 RESID 70 (A): -0.361 0.022 2.044 0.360 1.926 0.305 RESID 71 (K): 2.558 -0.422 -0.529 1.434 0.529 0.939 RESID 72 (D): -1.343 -0.091 -1.698 0.666 -0.223 0.246 RESID 73 (S): -4.367 0.118 0.699 2.226 -2.068 -0.301 RESID 74 (A): -3.120 -0.050 -1.255 0.487 -0.503 -0.243 RESID 75 (A): -3.476 -0.128 -0.194 0.376 0.280 0.136 RESID 76 (V): -2.169 -0.080 0.204 -0.590 0.175 0.245 RESID 77 (L): 0.936 0.131 0.784 0.312 0.276 -0.380 RESID 78 (L): 0.233 0.397 0.026 -0.378 -0.652 -0.420 RESID 79 (L): 1.771 -0.153 -0.266 0.283 0.372 0.146 RESID 80 (E): -0.297 -0.019 0.924 0.548 -0.112 0.076 RESID 81 (L): 0.835 -0.026 1.039 1.064 -0.028 0.425 RESID 82 (L): 1.342 -0.041 -0.146 0.612 0.950 0.044 RESID 83 (N): 0.596 0.041 -0.721 -0.210 0.253 0.151 RESID 84 (K): 0.420 -0.087 0.932 0.765 0.443 -0.123 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 62 Average Difference: 0.275 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 74 Average Difference: 0.019 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.277 ppm Count: 69 Average Difference: 0.063 +/- 1.284 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 69 Average Difference: -0.079 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 64 Average Difference: -0.382 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 62 Average Difference: -0.079 +/- 0.550 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 121.218 -1.837 RESID 16 (D): HA 4.340 4.340 4.368 -0.028 RESID 16 (D): C 178.935 178.935 177.974 0.961 RESID 16 (D): CA 57.708 57.708 57.530 0.178 RESID 16 (D): CB 40.681 40.681 40.894 -0.213 RESID 16 (D): H 8.320 8.320 8.546 -0.226 RESID 17 (I): N 121.475 121.475 120.095 1.380 RESID 17 (I): HA 3.546 3.546 3.822 -0.276 RESID 17 (I): C 177.116 177.116 178.071 -0.955 RESID 17 (I): CA 65.233 65.233 64.083 1.150 RESID 17 (I): CB 37.701 37.701 37.544 0.157 RESID 17 (I): H 7.793 7.793 8.189 -0.396 RESID 18 (C): N 117.506 117.506 118.514 -1.008 RESID 18 (C): HA 3.942 3.942 4.235 -0.293 RESID 18 (C): C 176.671 176.671 176.900 -0.229 RESID 18 (C): CA 64.624 64.624 62.260 2.364 RESID 18 (C): CB 25.965 25.965 26.732 -0.767 RESID 18 (C): H 7.823 7.823 7.470 0.353 RESID 19 (L): N 118.832 118.832 123.221 -4.389 RESID 19 (L): HA 4.096 4.096 4.121 -0.025 RESID 19 (L): C 180.698 180.698 179.275 1.423 RESID 19 (L): CA 57.937 57.937 57.896 0.041 RESID 19 (L): CB 42.066 42.066 41.833 0.233 RESID 19 (L): H 8.101 8.101 8.303 -0.202 RESID 20 (R): N 119.443 119.443 119.630 -0.187 RESID 20 (R): HA 3.934 3.934 3.934 -0.000 RESID 20 (R): C 178.169 178.169 177.801 0.368 RESID 20 (R): CA 58.875 58.875 58.748 0.127 RESID 20 (R): CB 29.980 29.980 30.038 -0.058 RESID 20 (R): H 7.934 7.934 8.478 -0.544 RESID 21 (K): N 116.636 116.636 116.365 0.271 RESID 21 (K): HA 3.773 3.773 3.881 -0.108 RESID 21 (K): C 175.224 175.224 175.445 -0.221 RESID 21 (K): CA 55.078 55.078 55.388 -0.310 RESID 21 (K): CB 30.517 30.517 30.988 -0.471 RESID 21 (K): H 7.553 7.553 7.344 0.209 RESID 22 (N): N 114.898 114.898 112.731 2.167 RESID 22 (N): HA 4.302 4.302 4.424 -0.122 RESID 22 (N): C 174.073 174.073 174.716 -0.643 RESID 22 (N): CA 54.433 54.433 54.624 -0.191 RESID 22 (N): CB 37.017 37.017 36.864 0.153 RESID 22 (N): H 7.640 7.640 7.746 -0.106 RESID 23 (W): N 120.563 120.563 120.189 0.374 RESID 23 (W): HA 5.241 5.241 5.154 0.087 RESID 23 (W): C 173.601 173.601 174.854 -1.253 RESID 23 (W): CA 51.820 51.820 54.329 -2.509 RESID 23 (W): CB 29.574 29.574 28.708 0.866 RESID 23 (W): H 8.692 8.692 7.759 0.933 RESID 24 (P): HA 4.459 4.459 4.502 -0.043 RESID 24 (P): C 175.391 175.391 176.641 -1.250 RESID 24 (P): CA 62.098 62.098 62.298 -0.200 RESID 24 (P): CB 31.582 31.582 32.529 -0.946 RESID 25 (M): N 116.562 116.562 118.669 -2.107 RESID 25 (M): HA 4.751 4.751 4.568 0.183 RESID 25 (M): C 175.240 175.240 175.436 -0.196 RESID 25 (M): CA 53.800 53.800 53.483 0.317 RESID 25 (M): CB 30.695 30.695 30.820 -0.125 RESID 25 (M): H 8.201 8.201 8.377 -0.176 RESID 26 (P): HA 4.324 4.324 4.670 -0.346 RESID 26 (P): C 174.890 174.890 176.095 -1.205 RESID 26 (P): CA 63.481 63.481 62.705 0.776 RESID 26 (P): CB 32.725 32.725 32.667 0.058 RESID 27 (S): N 116.608 116.608 115.303 1.305 RESID 27 (S): HA 4.781 4.781 4.757 0.024 RESID 27 (S): C 173.365 173.365 173.544 -0.179 RESID 27 (S): CA 57.219 57.219 58.166 -0.947 RESID 27 (S): CB 64.227 64.227 64.100 0.126 RESID 27 (S): H 8.555 8.555 8.697 -0.142 RESID 28 (Y): N 125.256 125.256 123.818 1.438 RESID 28 (Y): HA 5.621 5.621 5.111 0.510 RESID 28 (Y): C 176.175 176.175 175.073 1.102 RESID 28 (Y): CA 57.563 57.563 57.905 -0.342 RESID 28 (Y): CB 41.861 41.861 40.871 0.990 RESID 28 (Y): H 8.939 8.939 8.665 0.274 RESID 29 (R): N 120.540 120.540 124.371 -3.831 RESID 29 (R): HA 4.542 4.542 4.746 -0.204 RESID 29 (R): C 173.134 173.134 175.355 -2.221 RESID 29 (R): CA 54.820 54.820 55.098 -0.278 RESID 29 (R): CB 34.721 34.721 34.337 0.384 RESID 29 (R): H 9.159 9.159 9.109 0.050 RESID 30 (C): HA 2.897 2.897 4.482 -1.585 RESID 30 (C): C 174.180 174.180 175.141 -0.961 RESID 30 (C): CA 58.719 58.719 60.701 -1.982 RESID 30 (C): CB 26.106 26.106 27.668 -1.562 RESID 31 (V): N 132.259 132.259 126.577 5.682 RESID 31 (V): HA 3.651 3.651 4.074 -0.423 RESID 31 (V): C 175.711 175.711 175.727 -0.016 RESID 31 (V): CA 64.086 64.086 64.215 -0.129 RESID 31 (V): CB 32.512 32.512 32.234 0.278 RESID 31 (V): H 8.659 8.659 8.749 -0.090 RESID 32 (K): N 118.630 118.630 120.684 -2.054 RESID 32 (K): HA 4.360 4.360 4.573 -0.213 RESID 32 (K): C 173.015 173.015 174.214 -1.199 RESID 32 (K): CA 56.402 56.402 55.622 0.780 RESID 32 (K): CB 36.004 36.004 34.906 1.098 RESID 32 (K): H 7.673 7.673 8.303 -0.630 RESID 33 (E): N 125.800 125.800 126.294 -0.494 RESID 33 (E): HA 4.853 4.853 4.702 0.151 RESID 33 (E): C 175.060 175.060 176.524 -1.464 RESID 33 (E): CA 54.564 54.564 56.191 -1.627 RESID 33 (E): CB 32.137 32.137 32.758 -0.621 RESID 33 (E): H 8.431 8.431 8.754 -0.323 RESID 34 (G): N 111.079 111.079 115.424 -4.345 RESID 34 (G): C 172.318 172.318 174.174 -1.856 RESID 34 (G): CA 44.641 44.641 45.399 -0.758 RESID 34 (G): H 8.345 8.345 9.042 -0.697 RESID 35 (G): N 107.395 107.395 110.157 -2.762 RESID 35 (G): C 171.757 171.757 173.394 -1.637 RESID 35 (G): CA 43.737 43.737 44.890 -1.153 RESID 35 (G): H 8.184 8.184 7.818 0.366 RESID 36 (P): HA 4.476 4.476 4.207 0.269 RESID 36 (P): C 177.171 177.171 176.339 0.832 RESID 36 (P): CA 62.263 62.263 64.961 -2.698 RESID 36 (P): CB 32.261 32.261 31.861 0.400 RESID 37 (A): N 120.595 120.595 116.679 3.916 RESID 37 (A): HA 3.823 3.823 4.212 -0.389 RESID 37 (A): C 178.547 178.547 176.594 1.953 RESID 37 (A): CA 55.493 55.493 52.248 3.245 RESID 37 (A): CB 18.551 18.551 18.456 0.095 RESID 37 (A): H 8.580 8.580 7.648 0.932 RESID 38 (H): HA 4.615 4.615 4.547 0.068 RESID 38 (H): C 174.890 174.890 174.947 -0.057 RESID 38 (H): CA 55.861 55.861 56.299 -0.438 RESID 38 (H): CB 30.360 30.360 29.409 0.951 RESID 39 (A): N 128.271 128.271 123.034 5.237 RESID 39 (A): HA 4.474 4.474 4.545 -0.071 RESID 39 (A): C 174.351 174.351 176.121 -1.770 RESID 39 (A): CA 51.316 51.316 51.557 -0.241 RESID 39 (A): CB 18.111 18.111 19.494 -1.383 RESID 39 (A): H 7.697 7.697 7.716 -0.019 RESID 40 (K): N 121.927 121.927 119.190 2.737 RESID 40 (K): HA 4.118 4.118 4.327 -0.209 RESID 40 (K): C 177.551 177.551 175.349 2.202 RESID 40 (K): CA 56.144 56.144 54.842 1.302 RESID 40 (K): CB 33.072 33.072 32.307 0.765 RESID 40 (K): H 7.990 7.990 8.402 -0.412 RESID 41 (R): N 119.572 119.572 119.156 0.416 RESID 41 (R): HA 4.638 4.638 4.001 0.637 RESID 41 (R): C 174.770 174.770 175.510 -0.740 RESID 41 (R): CA 53.478 53.478 55.764 -2.287 RESID 41 (R): CB 33.390 33.390 30.697 2.693 RESID 41 (R): H 8.296 8.296 7.609 0.687 RESID 42 (F): N 120.381 120.381 124.254 -3.873 RESID 42 (F): HA 5.047 5.047 5.139 -0.092 RESID 42 (F): C 174.407 174.407 175.911 -1.504 RESID 42 (F): CA 57.026 57.026 54.746 2.280 RESID 42 (F): CB 43.129 43.129 40.625 2.504 RESID 42 (F): H 9.339 9.339 8.930 0.409 RESID 43 (T): N 117.999 117.999 119.948 -1.949 RESID 43 (T): HA 4.704 4.704 4.788 -0.084 RESID 43 (T): C 173.713 173.713 172.833 0.880 RESID 43 (T): CA 62.117 62.117 61.944 0.173 RESID 43 (T): CB 70.104 70.104 70.070 0.034 RESID 43 (T): H 8.949 8.949 9.137 -0.188 RESID 44 (F): N 129.592 129.592 127.465 2.127 RESID 44 (F): HA 5.395 5.395 5.037 0.358 RESID 44 (F): C 173.221 173.221 172.855 0.366 RESID 44 (F): CA 56.423 56.423 55.830 0.593 RESID 44 (F): CB 43.917 43.917 42.710 1.207 RESID 44 (F): H 10.048 10.048 8.890 1.158 RESID 45 (G): N 105.921 105.921 109.375 -3.454 RESID 45 (G): C 172.774 172.774 171.708 1.066 RESID 45 (G): CA 43.538 43.538 43.401 0.137 RESID 45 (G): H 9.290 9.290 7.763 1.527 RESID 46 (V): N 121.311 121.311 120.901 0.410 RESID 46 (V): HA 5.350 5.350 4.696 0.654 RESID 46 (V): C 171.140 171.140 174.779 -3.639 RESID 46 (V): CA 58.832 58.832 59.612 -0.780 RESID 46 (V): CB 36.387 36.387 34.230 2.156 RESID 46 (V): H 8.906 8.906 7.797 1.109 RESID 47 (R): N 122.102 122.102 120.543 1.559 RESID 47 (R): HA 4.571 4.571 5.196 -0.625 RESID 47 (R): C 173.683 173.683 174.682 -0.999 RESID 47 (R): CA 54.958 54.958 54.335 0.623 RESID 47 (R): CB 35.716 35.716 33.688 2.028 RESID 47 (R): H 8.008 8.008 7.913 0.095 RESID 48 (V): N 117.391 117.391 120.631 -3.240 RESID 48 (V): HA 4.787 4.787 4.541 0.246 RESID 48 (V): C 172.777 172.777 173.662 -0.885 RESID 48 (V): CA 59.970 59.970 60.442 -0.472 RESID 48 (V): CB 36.312 36.312 35.673 0.639 RESID 48 (V): H 8.103 8.103 9.103 -1.000 RESID 49 (N): N 127.065 127.065 122.470 4.595 RESID 49 (N): HA 3.536 3.536 4.447 -0.911 RESID 49 (N): C 174.221 174.221 174.146 0.075 RESID 49 (N): CA 50.607 50.607 50.969 -0.363 RESID 49 (N): CB 34.742 34.742 37.611 -2.869 RESID 49 (N): H 8.543 8.543 8.732 -0.189 RESID 50 (T): N 114.402 114.402 115.257 -0.855 RESID 50 (T): HA 2.159 2.159 2.657 -0.498 RESID 50 (T): C 175.168 175.168 175.241 -0.073 RESID 50 (T): CA 61.126 61.126 61.164 -0.038 RESID 50 (T): CB 69.987 69.987 68.885 1.102 RESID 50 (T): H 6.801 6.801 7.768 -0.967 RESID 51 (S): N 114.587 114.587 120.725 -6.138 RESID 51 (S): HA 4.105 4.105 4.016 0.089 RESID 51 (S): C 174.760 174.760 175.062 -0.302 RESID 51 (S): CA 59.958 59.958 61.367 -1.409 RESID 51 (S): CB 63.115 63.115 63.118 -0.003 RESID 51 (S): H 6.797 6.797 8.406 -1.609 RESID 52 (D): N 117.329 117.329 120.482 -3.153 RESID 52 (D): HA 4.589 4.589 4.529 0.060 RESID 52 (D): C 177.236 177.236 176.469 0.767 RESID 52 (D): CA 54.550 54.550 56.588 -2.038 RESID 52 (D): CB 40.606 40.606 40.715 -0.110 RESID 52 (D): H 8.784 8.784 8.423 0.361 RESID 53 (R): N 118.330 118.330 115.941 2.389 RESID 53 (R): HA 4.496 4.496 4.488 0.008 RESID 53 (R): C 176.062 176.062 176.351 -0.289 RESID 53 (R): CA 55.050 55.050 55.685 -0.635 RESID 53 (R): CB 31.441 31.441 33.033 -1.592 RESID 53 (R): H 7.666 7.666 7.640 0.026 RESID 54 (G): N 110.510 110.510 107.127 3.383 RESID 54 (G): C 177.680 177.680 172.613 5.067 RESID 54 (G): CA 44.677 44.677 44.099 0.578 RESID 54 (G): H 7.248 7.248 7.640 -0.392 RESID 55 (W): N 123.328 123.328 123.593 -0.265 RESID 55 (W): HA 4.919 4.919 4.779 0.140 RESID 55 (W): C 178.873 178.873 177.470 1.403 RESID 55 (W): CA 58.117 58.117 57.210 0.907 RESID 55 (W): CB 29.774 29.774 29.408 0.366 RESID 55 (W): H 8.289 8.289 8.247 0.042 RESID 56 (T): N 114.627 114.627 118.405 -3.778 RESID 56 (T): HA 4.329 4.329 4.257 0.072 RESID 56 (T): C 175.261 175.261 174.667 0.594 RESID 56 (T): CA 61.698 61.698 61.534 0.164 RESID 56 (T): CB 72.359 72.359 69.757 2.602 RESID 56 (T): H 8.972 8.972 8.521 0.451 RESID 57 (D): N 120.151 120.151 121.556 -1.405 RESID 57 (D): HA 4.445 4.445 4.442 0.003 RESID 57 (D): C 175.710 175.710 176.306 -0.596 RESID 57 (D): CA 55.377 55.377 54.952 0.425 RESID 57 (D): CB 40.872 40.872 41.198 -0.326 RESID 57 (D): H 8.379 8.379 8.377 0.002 RESID 58 (E): N 122.449 122.449 124.149 -1.700 RESID 58 (E): HA 4.465 4.465 4.431 0.034 RESID 58 (E): C 176.412 176.412 176.795 -0.383 RESID 58 (E): CA 55.471 55.471 56.885 -1.414 RESID 58 (E): CB 31.058 31.058 29.865 1.193 RESID 58 (E): H 8.581 8.581 8.614 -0.033 RESID 59 (C): N 126.725 126.725 127.980 -1.255 RESID 59 (C): HA 4.695 4.695 4.467 0.228 RESID 59 (C): C 173.364 173.364 174.186 -0.822 RESID 59 (C): CA 58.920 58.920 57.664 1.256 RESID 59 (C): CB 29.684 29.684 25.908 3.776 RESID 59 (C): H 8.671 8.671 8.830 -0.159 RESID 60 (I): N 126.614 126.614 126.749 -0.135 RESID 60 (I): HA 4.693 4.693 4.198 0.495 RESID 60 (I): C 176.175 176.175 176.750 -0.575 RESID 60 (I): CA 60.776 60.776 60.479 0.297 RESID 60 (I): CB 38.346 38.346 36.909 1.437 RESID 60 (I): H 8.735 8.735 7.850 0.885 RESID 61 (G): N 112.366 112.366 116.975 -4.609 RESID 61 (G): C 171.844 171.844 173.627 -1.783 RESID 61 (G): CA 44.283 44.283 44.260 0.023 RESID 61 (G): H 8.610 8.610 8.850 -0.240 RESID 62 (E): N 115.030 115.030 120.110 -5.080 RESID 62 (E): HA 4.545 4.545 4.688 -0.143 RESID 62 (E): C 174.927 174.927 174.572 0.355 RESID 62 (E): CA 53.882 53.882 53.886 -0.004 RESID 62 (E): CB 30.349 30.349 30.224 0.125 RESID 62 (E): H 8.214 8.214 8.003 0.211 RESID 63 (P): HA 4.864 4.864 4.369 0.495 RESID 63 (P): C 178.286 178.286 176.131 2.155 RESID 63 (P): CA 62.260 62.260 63.824 -1.564 RESID 63 (P): CB 31.267 31.267 31.739 -0.472 RESID 64 (M): N 123.505 123.505 125.066 -1.561 RESID 64 (M): HA 5.530 5.530 4.887 0.643 RESID 64 (M): C 176.337 176.337 175.103 1.234 RESID 64 (M): CA 51.674 51.674 51.382 0.292 RESID 64 (M): CB 37.597 37.597 34.251 3.346 RESID 64 (M): H 9.267 9.267 8.836 0.431 RESID 65 (P): HA 5.086 5.086 4.287 0.799 RESID 65 (P): C 174.862 174.862 175.582 -0.720 RESID 65 (P): CA 63.666 63.666 62.842 0.824 RESID 65 (P): CB 32.527 32.527 31.725 0.802 RESID 66 (S): N 109.598 109.598 111.937 -2.339 RESID 66 (S): HA 4.813 4.813 5.002 -0.189 RESID 66 (S): C 173.368 173.368 174.765 -1.397 RESID 66 (S): CA 55.463 55.463 57.519 -2.055 RESID 66 (S): CB 66.775 66.775 67.277 -0.502 RESID 66 (S): H 7.165 7.165 7.403 -0.238 RESID 67 (V): N 124.347 124.347 123.692 0.655 RESID 67 (V): HA 2.830 2.830 3.997 -1.167 RESID 67 (V): C 177.116 177.116 176.957 0.159 RESID 67 (V): CA 66.829 66.829 65.227 1.603 RESID 67 (V): CB 31.324 31.324 31.586 -0.262 RESID 67 (V): H 8.522 8.522 8.985 -0.463 RESID 68 (K): N 118.639 118.639 120.148 -1.509 RESID 68 (K): HA 3.469 3.469 4.058 -0.589 RESID 68 (K): C 178.286 178.286 178.562 -0.276 RESID 68 (K): CA 60.350 60.350 59.838 0.512 RESID 68 (K): CB 32.364 32.364 31.921 0.443 RESID 68 (K): H 8.098 8.098 8.578 -0.480 RESID 69 (K): N 115.388 115.388 118.551 -3.163 RESID 69 (K): HA 4.094 4.094 4.311 -0.217 RESID 69 (K): C 179.694 179.694 178.502 1.192 RESID 69 (K): CA 58.828 58.828 58.340 0.488 RESID 69 (K): CB 32.839 32.839 32.012 0.827 RESID 69 (K): H 7.499 7.499 7.625 -0.126 RESID 70 (A): N 124.226 124.226 124.910 -0.684 RESID 70 (A): HA 4.149 4.149 4.178 -0.029 RESID 70 (A): C 181.217 181.217 179.450 1.767 RESID 70 (A): CA 55.716 55.716 55.317 0.399 RESID 70 (A): CB 20.510 20.510 18.539 1.971 RESID 70 (A): H 8.296 8.296 8.089 0.207 RESID 71 (K): N 120.522 120.522 117.901 2.621 RESID 71 (K): HA 3.643 3.643 4.165 -0.522 RESID 71 (K): C 177.937 177.937 178.867 -0.930 RESID 71 (K): CA 61.087 61.087 60.087 1.000 RESID 71 (K): CB 32.128 32.128 32.009 0.119 RESID 71 (K): H 8.385 8.385 7.571 0.814 RESID 72 (D): N 119.428 119.428 119.189 0.239 RESID 72 (D): HA 4.306 4.306 4.407 -0.101 RESID 72 (D): C 177.042 177.042 178.579 -1.537 RESID 72 (D): CA 58.140 58.140 57.365 0.775 RESID 72 (D): CB 40.125 40.125 40.790 -0.665 RESID 72 (D): H 8.029 8.029 7.920 0.109 RESID 73 (S): N 111.435 111.435 115.322 -3.887 RESID 73 (S): HA 4.243 4.243 4.106 0.137 RESID 73 (S): C 177.000 177.000 176.580 0.420 RESID 73 (S): CA 63.579 63.579 61.661 1.918 RESID 73 (S): CB 60.947 60.947 63.177 -2.230 RESID 73 (S): H 7.785 7.785 8.116 -0.331 RESID 74 (A): N 120.363 120.363 123.222 -2.859 RESID 74 (A): HA 3.963 3.963 4.040 -0.077 RESID 74 (A): C 178.170 178.170 179.441 -1.271 RESID 74 (A): CA 55.498 55.498 54.811 0.687 RESID 74 (A): CB 17.911 17.911 18.488 -0.577 RESID 74 (A): H 7.472 7.472 7.758 -0.286 RESID 75 (A): N 118.116 118.116 121.203 -3.087 RESID 75 (A): HA 3.948 3.948 4.127 -0.179 RESID 75 (A): C 179.341 179.341 179.531 -0.190 RESID 75 (A): CA 55.660 55.660 55.044 0.616 RESID 75 (A): CB 18.942 18.942 18.585 0.356 RESID 75 (A): H 8.653 8.653 8.432 0.221 RESID 76 (V): N 115.858 115.858 117.921 -2.063 RESID 76 (V): HA 3.656 3.656 3.751 -0.095 RESID 76 (V): C 178.051 178.051 177.660 0.391 RESID 76 (V): CA 66.651 66.651 66.844 -0.193 RESID 76 (V): CB 31.847 31.847 31.603 0.244 RESID 76 (V): H 8.124 8.124 7.554 0.570 RESID 77 (L): N 119.881 119.881 119.258 0.623 RESID 77 (L): HA 4.189 4.189 4.054 0.135 RESID 77 (L): C 179.692 179.692 178.704 0.988 RESID 77 (L): CA 57.584 57.584 57.248 0.336 RESID 77 (L): CB 41.916 41.916 41.452 0.464 RESID 77 (L): H 7.038 7.038 7.412 -0.374 RESID 78 (L): N 122.083 122.083 120.633 1.450 RESID 78 (L): HA 4.528 4.528 4.044 0.484 RESID 78 (L): C 178.601 178.601 179.282 -0.681 RESID 78 (L): CA 57.458 57.458 58.017 -0.559 RESID 78 (L): CB 41.254 41.254 41.873 -0.619 RESID 78 (L): H 7.694 7.694 7.805 -0.111 RESID 79 (L): N 120.548 120.548 118.276 2.272 RESID 79 (L): HA 3.864 3.864 3.936 -0.072 RESID 79 (L): C 178.861 178.861 179.443 -0.582 RESID 79 (L): CA 58.477 58.477 57.997 0.480 RESID 79 (L): CB 41.618 41.618 41.139 0.479 RESID 79 (L): H 8.671 8.671 8.102 0.569 RESID 80 (E): N 117.398 117.398 118.427 -1.029 RESID 80 (E): HA 4.059 4.059 4.059 -0.000 RESID 80 (E): C 178.957 178.957 178.633 0.324 RESID 80 (E): CA 59.336 59.336 58.963 0.373 RESID 80 (E): CB 29.381 29.381 29.310 0.071 RESID 80 (E): H 7.613 7.613 7.522 0.091 RESID 81 (L): N 120.633 120.633 120.139 0.494 RESID 81 (L): HA 4.160 4.160 4.062 0.098 RESID 81 (L): C 180.162 180.162 179.469 0.693 RESID 81 (L): CA 58.113 58.113 57.850 0.263 RESID 81 (L): CB 42.057 42.057 42.261 -0.204 RESID 81 (L): H 7.656 7.656 7.551 0.105 RESID 82 (L): N 118.949 118.949 119.912 -0.963 RESID 82 (L): HA 4.163 4.163 4.149 0.014 RESID 82 (L): C 178.289 178.289 178.612 -0.323 RESID 82 (L): CA 57.855 57.855 57.861 -0.006 RESID 82 (L): CB 42.018 42.018 41.052 0.966 RESID 82 (L): H 8.583 8.583 8.711 -0.128 RESID 83 (N): N 116.570 116.570 116.349 0.221 RESID 83 (N): HA 4.729 4.729 4.619 0.110 RESID 83 (N): C 174.784 174.784 175.526 -0.742 RESID 83 (N): CA 53.739 53.739 54.567 -0.828 RESID 83 (N): CB 39.148 39.148 38.711 0.437 RESID 83 (N): H 7.920 7.920 8.067 -0.147 RESID 84 (K): N 120.363 120.363 119.354 1.009 RESID 84 (K): HA 4.404 4.404 4.590 -0.186 RESID 84 (K): C 175.910 175.910 175.506 0.404 RESID 84 (K): CA 56.836 56.836 55.351 1.485 RESID 84 (K): CB 32.999 32.999 32.745 0.254 RESID 84 (K): H 7.593 7.593 7.635 -0.042 N HA C CA CB H RESID 17 (I): 1.380 -0.276 -0.955 1.150 0.157 -0.396 RESID 18 (C): -1.008 -0.293 -0.229 2.364 -0.767 0.353 RESID 19 (L): -4.389 -0.025 1.423 0.041 0.233 -0.202 RESID 20 (R): -0.187 -0.000 0.368 0.127 -0.058 -0.544 RESID 21 (K): 0.271 -0.108 -0.221 -0.310 -0.471 0.209 RESID 22 (N): 2.167 -0.122 -0.643 -0.191 0.153 -0.106 RESID 23 (W): 0.374 0.087 -1.253 -2.509 0.866 0.933 RESID 24 (P): ----- -0.043 -1.250 -0.200 -0.946 ----- RESID 25 (M): -2.107 0.183 -0.196 0.317 -0.125 -0.176 RESID 26 (P): ----- -0.346 -1.205 0.776 0.058 ----- RESID 27 (S): 1.305 0.024 -0.179 -0.947 0.126 -0.142 RESID 28 (Y): 1.438 0.510 1.102 -0.342 0.990 0.274 RESID 29 (R): -3.831 -0.204 -2.221 -0.278 0.384 0.050 RESID 30 (C): ----- -1.585 -0.961 -1.982 -1.562 ----- RESID 31 (V): 5.682 -0.423 -0.016 -0.129 0.278 -0.090 RESID 32 (K): -2.054 -0.213 -1.199 0.780 1.098 -0.630 RESID 33 (E): -0.494 0.151 -1.464 -1.627 -0.621 -0.323 RESID 34 (G): -4.345 ----- -1.856 -0.758 ----- -0.697 RESID 35 (G): -2.762 ----- -1.637 -1.153 ----- 0.366 RESID 36 (P): ----- 0.269 0.832 -2.698 0.400 ----- RESID 37 (A): 3.916 -0.389 1.953 3.245 0.095 0.932 RESID 38 (H): ----- 0.068 -0.057 -0.438 0.951 ----- RESID 39 (A): 5.237 -0.071 -1.770 -0.241 -1.383 -0.019 RESID 40 (K): 2.737 -0.209 2.202 1.302 0.765 -0.412 RESID 41 (R): 0.416 0.637 -0.740 -2.287 2.693 0.687 RESID 42 (F): -3.873 -0.092 -1.504 2.280 2.504 0.409 RESID 43 (T): -1.949 -0.084 0.880 0.173 0.034 -0.188 RESID 44 (F): 2.127 0.358 0.366 0.593 1.207 1.158 RESID 45 (G): -3.454 ----- 1.066 0.137 ----- 1.527 RESID 46 (V): 0.410 0.654 -3.639 -0.780 2.156 1.109 RESID 47 (R): 1.559 -0.625 -0.999 0.623 2.028 0.095 RESID 48 (V): -3.240 0.246 -0.885 -0.472 0.639 -1.000 RESID 49 (N): 4.595 -0.911 0.075 -0.363 -2.869 -0.189 RESID 50 (T): -0.855 -0.498 -0.073 -0.038 1.102 -0.967 RESID 51 (S): -6.138 0.089 -0.302 -1.409 -0.003 -1.609 RESID 52 (D): -3.153 0.060 0.767 -2.038 -0.110 0.361 RESID 53 (R): 2.389 0.008 -0.289 -0.635 -1.592 0.026 RESID 54 (G): 3.383 ----- 5.067 0.578 ----- -0.392 RESID 55 (W): -0.265 0.140 1.403 0.907 0.366 0.042 RESID 56 (T): -3.778 0.072 0.594 0.164 2.602 0.451 RESID 57 (D): -1.405 0.003 -0.596 0.425 -0.326 0.002 RESID 58 (E): -1.700 0.034 -0.383 -1.414 1.193 -0.033 RESID 59 (C): -1.255 0.228 -0.822 1.256 3.776 -0.159 RESID 60 (I): -0.135 0.495 -0.575 0.297 1.437 0.885 RESID 61 (G): -4.609 ----- -1.783 0.023 ----- -0.240 RESID 62 (E): -5.080 -0.143 0.355 -0.004 0.125 0.211 RESID 63 (P): ----- 0.495 2.155 -1.564 -0.472 ----- RESID 64 (M): -1.561 0.643 1.234 0.292 3.346 0.431 RESID 65 (P): ----- 0.799 -0.720 0.824 0.802 ----- RESID 66 (S): -2.339 -0.189 -1.397 -2.055 -0.502 -0.238 RESID 67 (V): 0.655 -1.167 0.159 1.603 -0.262 -0.463 RESID 68 (K): -1.509 -0.589 -0.276 0.512 0.443 -0.480 RESID 69 (K): -3.163 -0.217 1.192 0.488 0.827 -0.126 RESID 70 (A): -0.684 -0.029 1.767 0.399 1.971 0.207 RESID 71 (K): 2.621 -0.522 -0.930 1.000 0.119 0.814 RESID 72 (D): 0.239 -0.101 -1.537 0.775 -0.665 0.109 RESID 73 (S): -3.887 0.137 0.420 1.918 -2.230 -0.331 RESID 74 (A): -2.859 -0.077 -1.271 0.687 -0.577 -0.286 RESID 75 (A): -3.087 -0.179 -0.190 0.616 0.356 0.221 RESID 76 (V): -2.063 -0.095 0.391 -0.193 0.244 0.570 RESID 77 (L): 0.623 0.135 0.988 0.336 0.464 -0.374 RESID 78 (L): 1.450 0.484 -0.681 -0.559 -0.619 -0.111 RESID 79 (L): 2.272 -0.072 -0.582 0.480 0.479 0.569 RESID 80 (E): -1.029 -0.000 0.324 0.373 0.071 0.091 RESID 81 (L): 0.494 0.098 0.693 0.263 -0.204 0.105 RESID 82 (L): -0.963 0.014 -0.323 -0.006 0.966 -0.128 RESID 83 (N): 0.221 0.110 -0.742 -0.828 0.437 -0.147 RESID 84 (K): 1.009 -0.186 0.404 1.485 0.254 -0.042 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 62 Average Difference: 0.614 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 74 Average Difference: 0.007 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 1.283 ppm Count: 69 Average Difference: 0.136 +/- 1.285 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 69 Average Difference: -0.019 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 64 Average Difference: -0.353 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 62 Average Difference: -0.028 +/- 0.542 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 121.424 -2.043 RESID 16 (D): HA 4.340 4.340 4.433 -0.093 RESID 16 (D): C 178.935 178.935 178.171 0.764 RESID 16 (D): CA 57.708 57.708 57.761 -0.053 RESID 16 (D): CB 40.681 40.681 40.731 -0.050 RESID 16 (D): H 8.320 8.320 8.667 -0.347 RESID 17 (I): N 121.475 121.475 120.568 0.907 RESID 17 (I): HA 3.546 3.546 3.913 -0.367 RESID 17 (I): C 177.116 177.116 178.318 -1.202 RESID 17 (I): CA 65.233 65.233 63.802 1.431 RESID 17 (I): CB 37.701 37.701 37.380 0.321 RESID 17 (I): H 7.793 7.793 8.005 -0.212 RESID 18 (C): N 117.506 117.506 118.641 -1.135 RESID 18 (C): HA 3.942 3.942 4.343 -0.401 RESID 18 (C): C 176.671 176.671 177.008 -0.337 RESID 18 (C): CA 64.624 64.624 62.582 2.042 RESID 18 (C): CB 25.965 25.965 26.978 -1.013 RESID 18 (C): H 7.823 7.823 8.018 -0.195 RESID 19 (L): N 118.832 118.832 122.072 -3.240 RESID 19 (L): HA 4.096 4.096 4.289 -0.193 RESID 19 (L): C 180.698 180.698 179.583 1.115 RESID 19 (L): CA 57.937 57.937 57.783 0.154 RESID 19 (L): CB 42.066 42.066 41.876 0.190 RESID 19 (L): H 8.101 8.101 8.673 -0.572 RESID 20 (R): N 119.443 119.443 120.426 -0.983 RESID 20 (R): HA 3.934 3.934 4.008 -0.074 RESID 20 (R): C 178.169 178.169 177.514 0.655 RESID 20 (R): CA 58.875 58.875 58.229 0.646 RESID 20 (R): CB 29.980 29.980 29.855 0.125 RESID 20 (R): H 7.934 7.934 8.213 -0.279 RESID 21 (K): N 116.636 116.636 116.309 0.327 RESID 21 (K): HA 3.773 3.773 3.864 -0.091 RESID 21 (K): C 175.224 175.224 175.875 -0.651 RESID 21 (K): CA 55.078 55.078 55.089 -0.011 RESID 21 (K): CB 30.517 30.517 30.586 -0.069 RESID 21 (K): H 7.553 7.553 7.310 0.243 RESID 22 (N): N 114.898 114.898 114.323 0.575 RESID 22 (N): HA 4.302 4.302 4.439 -0.137 RESID 22 (N): C 174.073 174.073 174.597 -0.524 RESID 22 (N): CA 54.433 54.433 54.231 0.202 RESID 22 (N): CB 37.017 37.017 37.508 -0.491 RESID 22 (N): H 7.640 7.640 7.688 -0.048 RESID 23 (W): N 120.563 120.563 119.363 1.200 RESID 23 (W): HA 5.241 5.241 5.083 0.158 RESID 23 (W): C 173.601 173.601 175.191 -1.590 RESID 23 (W): CA 51.820 51.820 54.480 -2.660 RESID 23 (W): CB 29.574 29.574 28.514 1.060 RESID 23 (W): H 8.692 8.692 7.680 1.012 RESID 24 (P): HA 4.459 4.459 4.540 -0.081 RESID 24 (P): C 175.391 175.391 176.333 -0.942 RESID 24 (P): CA 62.098 62.098 62.371 -0.273 RESID 24 (P): CB 31.582 31.582 32.755 -1.173 RESID 25 (M): N 116.562 116.562 117.467 -0.905 RESID 25 (M): HA 4.751 4.751 4.719 0.032 RESID 25 (M): C 175.240 175.240 174.997 0.243 RESID 25 (M): CA 53.800 53.800 53.343 0.457 RESID 25 (M): CB 30.695 30.695 30.765 -0.070 RESID 25 (M): H 8.201 8.201 8.450 -0.249 RESID 26 (P): HA 4.324 4.324 4.648 -0.324 RESID 26 (P): C 174.890 174.890 176.020 -1.130 RESID 26 (P): CA 63.481 63.481 62.757 0.724 RESID 26 (P): CB 32.725 32.725 32.706 0.019 RESID 27 (S): N 116.608 116.608 115.459 1.149 RESID 27 (S): HA 4.781 4.781 4.732 0.049 RESID 27 (S): C 173.365 173.365 173.537 -0.172 RESID 27 (S): CA 57.219 57.219 58.392 -1.173 RESID 27 (S): CB 64.227 64.227 63.864 0.363 RESID 27 (S): H 8.555 8.555 8.576 -0.021 RESID 28 (Y): N 125.256 125.256 123.291 1.965 RESID 28 (Y): HA 5.621 5.621 5.066 0.555 RESID 28 (Y): C 176.175 176.175 174.605 1.570 RESID 28 (Y): CA 57.563 57.563 57.852 -0.289 RESID 28 (Y): CB 41.861 41.861 40.863 0.998 RESID 28 (Y): H 8.939 8.939 8.667 0.272 RESID 29 (R): N 120.540 120.540 126.070 -5.530 RESID 29 (R): HA 4.542 4.542 4.776 -0.234 RESID 29 (R): C 173.134 173.134 174.768 -1.634 RESID 29 (R): CA 54.820 54.820 54.948 -0.128 RESID 29 (R): CB 34.721 34.721 34.556 0.165 RESID 29 (R): H 9.159 9.159 9.040 0.119 RESID 30 (C): HA 2.897 2.897 4.666 -1.769 RESID 30 (C): C 174.180 174.180 175.768 -1.588 RESID 30 (C): CA 58.719 58.719 59.039 -0.320 RESID 30 (C): CB 26.106 26.106 28.244 -2.138 RESID 31 (V): N 132.259 132.259 121.377 10.882 RESID 31 (V): HA 3.651 3.651 4.125 -0.474 RESID 31 (V): C 175.711 175.711 175.772 -0.061 RESID 31 (V): CA 64.086 64.086 63.680 0.406 RESID 31 (V): CB 32.512 32.512 32.014 0.498 RESID 31 (V): H 8.659 8.659 8.535 0.124 RESID 32 (K): N 118.630 118.630 121.568 -2.938 RESID 32 (K): HA 4.360 4.360 4.581 -0.221 RESID 32 (K): C 173.015 173.015 174.277 -1.262 RESID 32 (K): CA 56.402 56.402 56.110 0.292 RESID 32 (K): CB 36.004 36.004 35.089 0.915 RESID 32 (K): H 7.673 7.673 8.171 -0.498 RESID 33 (E): N 125.800 125.800 126.079 -0.279 RESID 33 (E): HA 4.853 4.853 4.750 0.103 RESID 33 (E): C 175.060 175.060 175.989 -0.929 RESID 33 (E): CA 54.564 54.564 55.879 -1.315 RESID 33 (E): CB 32.137 32.137 32.691 -0.554 RESID 33 (E): H 8.431 8.431 8.631 -0.200 RESID 34 (G): N 111.079 111.079 114.560 -3.481 RESID 34 (G): C 172.318 172.318 173.491 -1.173 RESID 34 (G): CA 44.641 44.641 45.175 -0.534 RESID 34 (G): H 8.345 8.345 8.573 -0.228 RESID 35 (G): N 107.395 107.395 110.005 -2.610 RESID 35 (G): C 171.757 171.757 173.393 -1.636 RESID 35 (G): CA 43.737 43.737 44.803 -1.066 RESID 35 (G): H 8.184 8.184 8.234 -0.050 RESID 36 (P): HA 4.476 4.476 4.348 0.128 RESID 36 (P): C 177.171 177.171 176.172 0.999 RESID 36 (P): CA 62.263 62.263 64.448 -2.185 RESID 36 (P): CB 32.261 32.261 31.983 0.278 RESID 37 (A): N 120.595 120.595 115.703 4.892 RESID 37 (A): HA 3.823 3.823 4.247 -0.424 RESID 37 (A): C 178.547 178.547 176.682 1.865 RESID 37 (A): CA 55.493 55.493 52.590 2.904 RESID 37 (A): CB 18.551 18.551 18.685 -0.134 RESID 37 (A): H 8.580 8.580 7.735 0.845 RESID 38 (H): HA 4.615 4.615 4.536 0.079 RESID 38 (H): C 174.890 174.890 175.602 -0.712 RESID 38 (H): CA 55.861 55.861 57.348 -1.487 RESID 38 (H): CB 30.360 30.360 29.943 0.417 RESID 39 (A): N 128.271 128.271 123.335 4.936 RESID 39 (A): HA 4.474 4.474 4.395 0.079 RESID 39 (A): C 174.351 174.351 176.367 -2.016 RESID 39 (A): CA 51.316 51.316 51.258 0.058 RESID 39 (A): CB 18.111 18.111 17.575 0.536 RESID 39 (A): H 7.697 7.697 7.897 -0.200 RESID 40 (K): N 121.927 121.927 119.771 2.156 RESID 40 (K): HA 4.118 4.118 4.301 -0.183 RESID 40 (K): C 177.551 177.551 175.224 2.327 RESID 40 (K): CA 56.144 56.144 54.452 1.692 RESID 40 (K): CB 33.072 33.072 32.446 0.626 RESID 40 (K): H 7.990 7.990 7.697 0.293 RESID 41 (R): N 119.572 119.572 118.567 1.005 RESID 41 (R): HA 4.638 4.638 4.228 0.410 RESID 41 (R): C 174.770 174.770 175.714 -0.944 RESID 41 (R): CA 53.478 53.478 55.594 -2.116 RESID 41 (R): CB 33.390 33.390 30.983 2.407 RESID 41 (R): H 8.296 8.296 7.540 0.756 RESID 42 (F): N 120.381 120.381 123.139 -2.758 RESID 42 (F): HA 5.047 5.047 5.213 -0.166 RESID 42 (F): C 174.407 174.407 175.813 -1.406 RESID 42 (F): CA 57.026 57.026 55.190 1.836 RESID 42 (F): CB 43.129 43.129 40.459 2.670 RESID 42 (F): H 9.339 9.339 8.880 0.459 RESID 43 (T): N 117.999 117.999 120.122 -2.123 RESID 43 (T): HA 4.704 4.704 4.818 -0.114 RESID 43 (T): C 173.713 173.713 172.714 0.999 RESID 43 (T): CA 62.117 62.117 61.571 0.546 RESID 43 (T): CB 70.104 70.104 70.928 -0.824 RESID 43 (T): H 8.949 8.949 9.092 -0.143 RESID 44 (F): N 129.592 129.592 127.009 2.583 RESID 44 (F): HA 5.395 5.395 5.041 0.354 RESID 44 (F): C 173.221 173.221 172.827 0.394 RESID 44 (F): CA 56.423 56.423 55.987 0.436 RESID 44 (F): CB 43.917 43.917 42.565 1.353 RESID 44 (F): H 10.048 10.048 8.852 1.196 RESID 45 (G): N 105.921 105.921 109.533 -3.612 RESID 45 (G): C 172.774 172.774 171.576 1.198 RESID 45 (G): CA 43.538 43.538 43.438 0.100 RESID 45 (G): H 9.290 9.290 7.876 1.414 RESID 46 (V): N 121.311 121.311 121.352 -0.041 RESID 46 (V): HA 5.350 5.350 4.750 0.600 RESID 46 (V): C 171.140 171.140 174.850 -3.710 RESID 46 (V): CA 58.832 58.832 59.656 -0.824 RESID 46 (V): CB 36.387 36.387 34.375 2.012 RESID 46 (V): H 8.906 8.906 7.893 1.013 RESID 47 (R): N 122.102 122.102 119.741 2.361 RESID 47 (R): HA 4.571 4.571 5.123 -0.552 RESID 47 (R): C 173.683 173.683 174.458 -0.775 RESID 47 (R): CA 54.958 54.958 54.595 0.363 RESID 47 (R): CB 35.716 35.716 33.908 1.808 RESID 47 (R): H 8.008 8.008 7.835 0.173 RESID 48 (V): N 117.391 117.391 120.022 -2.631 RESID 48 (V): HA 4.787 4.787 4.512 0.275 RESID 48 (V): C 172.777 172.777 173.506 -0.729 RESID 48 (V): CA 59.970 59.970 60.401 -0.431 RESID 48 (V): CB 36.312 36.312 36.143 0.169 RESID 48 (V): H 8.103 8.103 9.129 -1.026 RESID 49 (N): N 127.065 127.065 122.022 5.043 RESID 49 (N): HA 3.536 3.536 4.395 -0.859 RESID 49 (N): C 174.221 174.221 174.091 0.130 RESID 49 (N): CA 50.607 50.607 51.422 -0.815 RESID 49 (N): CB 34.742 34.742 38.202 -3.459 RESID 49 (N): H 8.543 8.543 8.640 -0.097 RESID 50 (T): N 114.402 114.402 116.011 -1.609 RESID 50 (T): HA 2.159 2.159 2.991 -0.832 RESID 50 (T): C 175.168 175.168 175.555 -0.387 RESID 50 (T): CA 61.126 61.126 61.095 0.031 RESID 50 (T): CB 69.987 69.987 68.774 1.213 RESID 50 (T): H 6.801 6.801 7.762 -0.961 RESID 51 (S): N 114.587 114.587 120.239 -5.652 RESID 51 (S): HA 4.105 4.105 4.054 0.051 RESID 51 (S): C 174.760 174.760 174.693 0.067 RESID 51 (S): CA 59.958 59.958 61.444 -1.486 RESID 51 (S): CB 63.115 63.115 63.072 0.043 RESID 51 (S): H 6.797 6.797 8.562 -1.765 RESID 52 (D): N 117.329 117.329 117.399 -0.070 RESID 52 (D): HA 4.589 4.589 4.614 -0.025 RESID 52 (D): C 177.236 177.236 176.507 0.729 RESID 52 (D): CA 54.550 54.550 54.458 0.092 RESID 52 (D): CB 40.606 40.606 40.855 -0.249 RESID 52 (D): H 8.784 8.784 8.069 0.715 RESID 53 (R): N 118.330 118.330 119.669 -1.339 RESID 53 (R): HA 4.496 4.496 4.556 -0.060 RESID 53 (R): C 176.062 176.062 176.025 0.037 RESID 53 (R): CA 55.050 55.050 56.416 -1.366 RESID 53 (R): CB 31.441 31.441 33.287 -1.846 RESID 53 (R): H 7.666 7.666 7.974 -0.308 RESID 54 (G): N 110.510 110.510 107.047 3.463 RESID 54 (G): C 177.680 177.680 172.200 5.480 RESID 54 (G): CA 44.677 44.677 44.281 0.396 RESID 54 (G): H 7.248 7.248 7.825 -0.577 RESID 55 (W): N 123.328 123.328 123.390 -0.062 RESID 55 (W): HA 4.919 4.919 4.620 0.299 RESID 55 (W): C 178.873 178.873 177.328 1.545 RESID 55 (W): CA 58.117 58.117 57.749 0.367 RESID 55 (W): CB 29.774 29.774 29.474 0.300 RESID 55 (W): H 8.289 8.289 8.300 -0.011 RESID 56 (T): N 114.627 114.627 117.379 -2.752 RESID 56 (T): HA 4.329 4.329 4.335 -0.006 RESID 56 (T): C 175.261 175.261 174.747 0.514 RESID 56 (T): CA 61.698 61.698 61.287 0.411 RESID 56 (T): CB 72.359 72.359 69.915 2.444 RESID 56 (T): H 8.972 8.972 8.493 0.479 RESID 57 (D): N 120.151 120.151 119.443 0.708 RESID 57 (D): HA 4.445 4.445 4.408 0.037 RESID 57 (D): C 175.710 175.710 176.312 -0.602 RESID 57 (D): CA 55.377 55.377 54.009 1.368 RESID 57 (D): CB 40.872 40.872 40.998 -0.126 RESID 57 (D): H 8.379 8.379 8.335 0.044 RESID 58 (E): N 122.449 122.449 123.487 -1.038 RESID 58 (E): HA 4.465 4.465 4.538 -0.073 RESID 58 (E): C 176.412 176.412 176.619 -0.207 RESID 58 (E): CA 55.471 55.471 56.691 -1.220 RESID 58 (E): CB 31.058 31.058 30.030 1.028 RESID 58 (E): H 8.581 8.581 8.571 0.010 RESID 59 (C): N 126.725 126.725 127.183 -0.458 RESID 59 (C): HA 4.695 4.695 4.542 0.153 RESID 59 (C): C 173.364 173.364 174.079 -0.715 RESID 59 (C): CA 58.920 58.920 57.760 1.160 RESID 59 (C): CB 29.684 29.684 26.530 3.154 RESID 59 (C): H 8.671 8.671 8.819 -0.148 RESID 60 (I): N 126.614 126.614 127.170 -0.556 RESID 60 (I): HA 4.693 4.693 4.163 0.530 RESID 60 (I): C 176.175 176.175 176.699 -0.524 RESID 60 (I): CA 60.776 60.776 61.320 -0.544 RESID 60 (I): CB 38.346 38.346 38.084 0.262 RESID 60 (I): H 8.735 8.735 8.260 0.475 RESID 61 (G): N 112.366 112.366 117.058 -4.692 RESID 61 (G): C 171.844 171.844 173.509 -1.665 RESID 61 (G): CA 44.283 44.283 44.138 0.145 RESID 61 (G): H 8.610 8.610 8.728 -0.118 RESID 62 (E): N 115.030 115.030 120.624 -5.594 RESID 62 (E): HA 4.545 4.545 4.681 -0.136 RESID 62 (E): C 174.927 174.927 174.554 0.373 RESID 62 (E): CA 53.882 53.882 53.912 -0.030 RESID 62 (E): CB 30.349 30.349 30.173 0.176 RESID 62 (E): H 8.214 8.214 8.056 0.158 RESID 63 (P): HA 4.864 4.864 4.430 0.434 RESID 63 (P): C 178.286 178.286 176.059 2.227 RESID 63 (P): CA 62.260 62.260 63.568 -1.308 RESID 63 (P): CB 31.267 31.267 31.600 -0.333 RESID 64 (M): N 123.505 123.505 124.604 -1.099 RESID 64 (M): HA 5.530 5.530 4.918 0.612 RESID 64 (M): C 176.337 176.337 175.158 1.179 RESID 64 (M): CA 51.674 51.674 51.500 0.174 RESID 64 (M): CB 37.597 37.597 34.117 3.480 RESID 64 (M): H 9.267 9.267 8.791 0.476 RESID 65 (P): HA 5.086 5.086 4.379 0.707 RESID 65 (P): C 174.862 174.862 175.867 -1.005 RESID 65 (P): CA 63.666 63.666 63.261 0.405 RESID 65 (P): CB 32.527 32.527 31.780 0.747 RESID 66 (S): N 109.598 109.598 111.711 -2.113 RESID 66 (S): HA 4.813 4.813 4.786 0.027 RESID 66 (S): C 173.368 173.368 174.926 -1.558 RESID 66 (S): CA 55.463 55.463 56.124 -0.661 RESID 66 (S): CB 66.775 66.775 65.216 1.559 RESID 66 (S): H 7.165 7.165 7.242 -0.077 RESID 67 (V): N 124.347 124.347 127.565 -3.218 RESID 67 (V): HA 2.830 2.830 3.862 -1.032 RESID 67 (V): C 177.116 177.116 177.141 -0.025 RESID 67 (V): CA 66.829 66.829 65.628 1.201 RESID 67 (V): CB 31.324 31.324 31.580 -0.256 RESID 67 (V): H 8.522 8.522 8.867 -0.345 RESID 68 (K): N 118.639 118.639 119.751 -1.112 RESID 68 (K): HA 3.469 3.469 4.017 -0.548 RESID 68 (K): C 178.286 178.286 178.521 -0.235 RESID 68 (K): CA 60.350 60.350 59.581 0.769 RESID 68 (K): CB 32.364 32.364 32.236 0.128 RESID 68 (K): H 8.098 8.098 7.785 0.313 RESID 69 (K): N 115.388 115.388 119.270 -3.882 RESID 69 (K): HA 4.094 4.094 4.149 -0.055 RESID 69 (K): C 179.694 179.694 178.690 1.004 RESID 69 (K): CA 58.828 58.828 58.807 0.021 RESID 69 (K): CB 32.839 32.839 32.374 0.465 RESID 69 (K): H 7.499 7.499 7.486 0.013 RESID 70 (A): N 124.226 124.226 123.837 0.389 RESID 70 (A): HA 4.149 4.149 4.194 -0.045 RESID 70 (A): C 181.217 181.217 180.335 0.882 RESID 70 (A): CA 55.716 55.716 55.281 0.435 RESID 70 (A): CB 20.510 20.510 18.394 2.116 RESID 70 (A): H 8.296 8.296 7.978 0.318 RESID 71 (K): N 120.522 120.522 118.496 2.026 RESID 71 (K): HA 3.643 3.643 4.027 -0.384 RESID 71 (K): C 177.937 177.937 178.863 -0.926 RESID 71 (K): CA 61.087 61.087 59.043 2.044 RESID 71 (K): CB 32.128 32.128 31.605 0.523 RESID 71 (K): H 8.385 8.385 7.620 0.765 RESID 72 (D): N 119.428 119.428 119.028 0.400 RESID 72 (D): HA 4.306 4.306 4.409 -0.103 RESID 72 (D): C 177.042 177.042 178.776 -1.734 RESID 72 (D): CA 58.140 58.140 57.723 0.417 RESID 72 (D): CB 40.125 40.125 40.965 -0.840 RESID 72 (D): H 8.029 8.029 7.866 0.163 RESID 73 (S): N 111.435 111.435 115.467 -4.032 RESID 73 (S): HA 4.243 4.243 4.188 0.055 RESID 73 (S): C 177.000 177.000 176.690 0.310 RESID 73 (S): CA 63.579 63.579 61.791 1.788 RESID 73 (S): CB 60.947 60.947 62.938 -1.991 RESID 73 (S): H 7.785 7.785 8.368 -0.583 RESID 74 (A): N 120.363 120.363 124.565 -4.202 RESID 74 (A): HA 3.963 3.963 4.016 -0.053 RESID 74 (A): C 178.170 178.170 179.418 -1.248 RESID 74 (A): CA 55.498 55.498 54.772 0.726 RESID 74 (A): CB 17.911 17.911 18.426 -0.515 RESID 74 (A): H 7.472 7.472 7.745 -0.273 RESID 75 (A): N 118.116 118.116 121.661 -3.545 RESID 75 (A): HA 3.948 3.948 4.088 -0.140 RESID 75 (A): C 179.341 179.341 179.582 -0.241 RESID 75 (A): CA 55.660 55.660 55.133 0.527 RESID 75 (A): CB 18.942 18.942 18.339 0.603 RESID 75 (A): H 8.653 8.653 8.380 0.273 RESID 76 (V): N 115.858 115.858 117.952 -2.094 RESID 76 (V): HA 3.656 3.656 3.642 0.014 RESID 76 (V): C 178.051 178.051 178.022 0.029 RESID 76 (V): CA 66.651 66.651 66.400 0.251 RESID 76 (V): CB 31.847 31.847 31.631 0.216 RESID 76 (V): H 8.124 8.124 7.665 0.459 RESID 77 (L): N 119.881 119.881 119.199 0.682 RESID 77 (L): HA 4.189 4.189 4.351 -0.162 RESID 77 (L): C 179.692 179.692 179.471 0.221 RESID 77 (L): CA 57.584 57.584 56.949 0.635 RESID 77 (L): CB 41.916 41.916 41.737 0.179 RESID 77 (L): H 7.038 7.038 7.545 -0.507 RESID 78 (L): N 122.083 122.083 121.796 0.287 RESID 78 (L): HA 4.528 4.528 4.106 0.422 RESID 78 (L): C 178.601 178.601 178.449 0.152 RESID 78 (L): CA 57.458 57.458 57.874 -0.416 RESID 78 (L): CB 41.254 41.254 42.010 -0.756 RESID 78 (L): H 7.694 7.694 7.846 -0.152 RESID 79 (L): N 120.548 120.548 118.230 2.318 RESID 79 (L): HA 3.864 3.864 4.024 -0.160 RESID 79 (L): C 178.861 178.861 179.128 -0.267 RESID 79 (L): CA 58.477 58.477 58.008 0.469 RESID 79 (L): CB 41.618 41.618 40.877 0.741 RESID 79 (L): H 8.671 8.671 8.610 0.061 RESID 80 (E): N 117.398 117.398 117.787 -0.389 RESID 80 (E): HA 4.059 4.059 4.119 -0.060 RESID 80 (E): C 178.957 178.957 178.655 0.302 RESID 80 (E): CA 59.336 59.336 58.755 0.581 RESID 80 (E): CB 29.381 29.381 29.830 -0.449 RESID 80 (E): H 7.613 7.613 7.490 0.123 RESID 81 (L): N 120.633 120.633 120.964 -0.331 RESID 81 (L): HA 4.160 4.160 4.081 0.079 RESID 81 (L): C 180.162 180.162 179.389 0.773 RESID 81 (L): CA 58.113 58.113 57.975 0.138 RESID 81 (L): CB 42.057 42.057 42.300 -0.243 RESID 81 (L): H 7.656 7.656 7.813 -0.157 RESID 82 (L): N 118.949 118.949 118.414 0.535 RESID 82 (L): HA 4.163 4.163 4.223 -0.060 RESID 82 (L): C 178.289 178.289 178.441 -0.152 RESID 82 (L): CA 57.855 57.855 57.293 0.562 RESID 82 (L): CB 42.018 42.018 41.221 0.797 RESID 82 (L): H 8.583 8.583 8.626 -0.043 RESID 83 (N): N 116.570 116.570 115.535 1.035 RESID 83 (N): HA 4.729 4.729 4.740 -0.011 RESID 83 (N): C 174.784 174.784 175.487 -0.703 RESID 83 (N): CA 53.739 53.739 53.979 -0.240 RESID 83 (N): CB 39.148 39.148 39.163 -0.015 RESID 83 (N): H 7.920 7.920 7.570 0.350 RESID 84 (K): N 120.363 120.363 119.590 0.773 RESID 84 (K): HA 4.404 4.404 4.610 -0.206 RESID 84 (K): C 175.910 175.910 174.553 1.357 RESID 84 (K): CA 56.836 56.836 55.625 1.211 RESID 84 (K): CB 32.999 32.999 32.552 0.447 RESID 84 (K): H 7.593 7.593 7.691 -0.098 N HA C CA CB H RESID 17 (I): 0.907 -0.367 -1.202 1.431 0.321 -0.212 RESID 18 (C): -1.135 -0.401 -0.337 2.042 -1.013 -0.195 RESID 19 (L): -3.240 -0.193 1.115 0.154 0.190 -0.572 RESID 20 (R): -0.983 -0.074 0.655 0.646 0.125 -0.279 RESID 21 (K): 0.327 -0.091 -0.651 -0.011 -0.069 0.243 RESID 22 (N): 0.575 -0.137 -0.524 0.202 -0.491 -0.048 RESID 23 (W): 1.200 0.158 -1.590 -2.660 1.060 1.012 RESID 24 (P): ----- -0.081 -0.942 -0.273 -1.173 ----- RESID 25 (M): -0.905 0.032 0.243 0.457 -0.070 -0.249 RESID 26 (P): ----- -0.324 -1.130 0.724 0.019 ----- RESID 27 (S): 1.149 0.049 -0.172 -1.173 0.363 -0.021 RESID 28 (Y): 1.965 0.555 1.570 -0.289 0.998 0.272 RESID 29 (R): -5.530 -0.234 -1.634 -0.128 0.165 0.119 RESID 30 (C): ----- -1.769 -1.588 -0.320 -2.138 ----- RESID 31 (V): 10.882 -0.474 -0.061 0.406 0.498 0.124 RESID 32 (K): -2.938 -0.221 -1.262 0.292 0.915 -0.498 RESID 33 (E): -0.279 0.103 -0.929 -1.315 -0.554 -0.200 RESID 34 (G): -3.481 ----- -1.173 -0.534 ----- -0.228 RESID 35 (G): -2.610 ----- -1.636 -1.066 ----- -0.050 RESID 36 (P): ----- 0.128 0.999 -2.185 0.278 ----- RESID 37 (A): 4.892 -0.424 1.865 2.904 -0.134 0.845 RESID 38 (H): ----- 0.079 -0.712 -1.487 0.417 ----- RESID 39 (A): 4.936 0.079 -2.016 0.058 0.536 -0.200 RESID 40 (K): 2.156 -0.183 2.327 1.692 0.626 0.293 RESID 41 (R): 1.005 0.410 -0.944 -2.116 2.407 0.756 RESID 42 (F): -2.758 -0.166 -1.406 1.836 2.670 0.459 RESID 43 (T): -2.123 -0.114 0.999 0.546 -0.824 -0.143 RESID 44 (F): 2.583 0.354 0.394 0.436 1.353 1.196 RESID 45 (G): -3.612 ----- 1.198 0.100 ----- 1.414 RESID 46 (V): -0.041 0.600 -3.710 -0.824 2.012 1.013 RESID 47 (R): 2.361 -0.552 -0.775 0.363 1.808 0.173 RESID 48 (V): -2.631 0.275 -0.729 -0.431 0.169 -1.026 RESID 49 (N): 5.043 -0.859 0.130 -0.815 -3.459 -0.097 RESID 50 (T): -1.609 -0.832 -0.387 0.031 1.213 -0.961 RESID 51 (S): -5.652 0.051 0.067 -1.486 0.043 -1.765 RESID 52 (D): -0.070 -0.025 0.729 0.092 -0.249 0.715 RESID 53 (R): -1.339 -0.060 0.037 -1.366 -1.846 -0.308 RESID 54 (G): 3.463 ----- 5.480 0.396 ----- -0.577 RESID 55 (W): -0.062 0.299 1.545 0.367 0.300 -0.011 RESID 56 (T): -2.752 -0.006 0.514 0.411 2.444 0.479 RESID 57 (D): 0.708 0.037 -0.602 1.368 -0.126 0.044 RESID 58 (E): -1.038 -0.073 -0.207 -1.220 1.028 0.010 RESID 59 (C): -0.458 0.153 -0.715 1.160 3.154 -0.148 RESID 60 (I): -0.556 0.530 -0.524 -0.544 0.262 0.475 RESID 61 (G): -4.692 ----- -1.665 0.145 ----- -0.118 RESID 62 (E): -5.594 -0.136 0.373 -0.030 0.176 0.158 RESID 63 (P): ----- 0.434 2.227 -1.308 -0.333 ----- RESID 64 (M): -1.099 0.612 1.179 0.174 3.480 0.476 RESID 65 (P): ----- 0.707 -1.005 0.405 0.747 ----- RESID 66 (S): -2.113 0.027 -1.558 -0.661 1.559 -0.077 RESID 67 (V): -3.218 -1.032 -0.025 1.201 -0.256 -0.345 RESID 68 (K): -1.112 -0.548 -0.235 0.769 0.128 0.313 RESID 69 (K): -3.882 -0.055 1.004 0.021 0.465 0.013 RESID 70 (A): 0.389 -0.045 0.882 0.435 2.116 0.318 RESID 71 (K): 2.026 -0.384 -0.926 2.044 0.523 0.765 RESID 72 (D): 0.400 -0.103 -1.734 0.417 -0.840 0.163 RESID 73 (S): -4.032 0.055 0.310 1.788 -1.991 -0.583 RESID 74 (A): -4.202 -0.053 -1.248 0.726 -0.515 -0.273 RESID 75 (A): -3.545 -0.140 -0.241 0.527 0.603 0.273 RESID 76 (V): -2.094 0.014 0.029 0.251 0.216 0.459 RESID 77 (L): 0.682 -0.162 0.221 0.635 0.179 -0.507 RESID 78 (L): 0.287 0.422 0.152 -0.416 -0.756 -0.152 RESID 79 (L): 2.318 -0.160 -0.267 0.469 0.741 0.061 RESID 80 (E): -0.389 -0.060 0.302 0.581 -0.449 0.123 RESID 81 (L): -0.331 0.079 0.773 0.138 -0.243 -0.157 RESID 82 (L): 0.535 -0.060 -0.152 0.562 0.797 -0.043 RESID 83 (N): 1.035 -0.011 -0.703 -0.240 -0.015 0.350 RESID 84 (K): 0.773 -0.206 1.357 1.211 0.447 -0.098 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 62 Average Difference: 0.509 +/- 2.911 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 74 Average Difference: 0.038 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 69 Average Difference: 0.114 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 69 Average Difference: -0.111 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 64 Average Difference: -0.312 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 62 Average Difference: -0.042 +/- 0.529 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 122.376 -2.995 RESID 16 (D): HA 4.340 4.340 4.559 -0.219 RESID 16 (D): C 178.935 178.935 178.236 0.699 RESID 16 (D): CA 57.708 57.708 57.016 0.692 RESID 16 (D): CB 40.681 40.681 40.587 0.094 RESID 16 (D): H 8.320 8.320 8.685 -0.365 RESID 17 (I): N 121.475 121.475 119.713 1.762 RESID 17 (I): HA 3.546 3.546 3.771 -0.225 RESID 17 (I): C 177.116 177.116 177.992 -0.876 RESID 17 (I): CA 65.233 65.233 64.545 0.688 RESID 17 (I): CB 37.701 37.701 37.667 0.034 RESID 17 (I): H 7.793 7.793 8.303 -0.510 RESID 18 (C): N 117.506 117.506 117.895 -0.389 RESID 18 (C): HA 3.942 3.942 4.469 -0.527 RESID 18 (C): C 176.671 176.671 176.934 -0.263 RESID 18 (C): CA 64.624 64.624 62.276 2.348 RESID 18 (C): CB 25.965 25.965 26.788 -0.823 RESID 18 (C): H 7.823 7.823 7.808 0.015 RESID 19 (L): N 118.832 118.832 122.795 -3.963 RESID 19 (L): HA 4.096 4.096 4.143 -0.047 RESID 19 (L): C 180.698 180.698 179.416 1.282 RESID 19 (L): CA 57.937 57.937 57.867 0.070 RESID 19 (L): CB 42.066 42.066 41.897 0.169 RESID 19 (L): H 8.101 8.101 8.591 -0.490 RESID 20 (R): N 119.443 119.443 120.140 -0.697 RESID 20 (R): HA 3.934 3.934 3.954 -0.020 RESID 20 (R): C 178.169 178.169 177.860 0.309 RESID 20 (R): CA 58.875 58.875 58.813 0.062 RESID 20 (R): CB 29.980 29.980 30.149 -0.169 RESID 20 (R): H 7.934 7.934 8.391 -0.457 RESID 21 (K): N 116.636 116.636 116.356 0.280 RESID 21 (K): HA 3.773 3.773 3.887 -0.114 RESID 21 (K): C 175.224 175.224 175.671 -0.447 RESID 21 (K): CA 55.078 55.078 55.090 -0.013 RESID 21 (K): CB 30.517 30.517 30.854 -0.337 RESID 21 (K): H 7.553 7.553 7.420 0.133 RESID 22 (N): N 114.898 114.898 115.243 -0.345 RESID 22 (N): HA 4.302 4.302 4.396 -0.094 RESID 22 (N): C 174.073 174.073 174.512 -0.439 RESID 22 (N): CA 54.433 54.433 54.311 0.122 RESID 22 (N): CB 37.017 37.017 37.432 -0.415 RESID 22 (N): H 7.640 7.640 7.733 -0.093 RESID 23 (W): N 120.563 120.563 120.209 0.354 RESID 23 (W): HA 5.241 5.241 5.114 0.127 RESID 23 (W): C 173.601 173.601 174.988 -1.387 RESID 23 (W): CA 51.820 51.820 54.433 -2.613 RESID 23 (W): CB 29.574 29.574 28.456 1.119 RESID 23 (W): H 8.692 8.692 7.939 0.753 RESID 24 (P): HA 4.459 4.459 4.448 0.011 RESID 24 (P): C 175.391 175.391 176.511 -1.120 RESID 24 (P): CA 62.098 62.098 62.491 -0.393 RESID 24 (P): CB 31.582 31.582 32.447 -0.865 RESID 25 (M): N 116.562 116.562 119.080 -2.518 RESID 25 (M): HA 4.751 4.751 4.719 0.032 RESID 25 (M): C 175.240 175.240 175.370 -0.130 RESID 25 (M): CA 53.800 53.800 52.954 0.846 RESID 25 (M): CB 30.695 30.695 30.806 -0.111 RESID 25 (M): H 8.201 8.201 8.405 -0.204 RESID 26 (P): HA 4.324 4.324 4.556 -0.232 RESID 26 (P): C 174.890 174.890 176.294 -1.404 RESID 26 (P): CA 63.481 63.481 62.684 0.797 RESID 26 (P): CB 32.725 32.725 32.635 0.090 RESID 27 (S): N 116.608 116.608 115.840 0.768 RESID 27 (S): HA 4.781 4.781 4.699 0.082 RESID 27 (S): C 173.365 173.365 173.485 -0.120 RESID 27 (S): CA 57.219 57.219 58.112 -0.893 RESID 27 (S): CB 64.227 64.227 64.138 0.089 RESID 27 (S): H 8.555 8.555 8.477 0.078 RESID 28 (Y): N 125.256 125.256 122.704 2.552 RESID 28 (Y): HA 5.621 5.621 5.130 0.491 RESID 28 (Y): C 176.175 176.175 174.724 1.451 RESID 28 (Y): CA 57.563 57.563 57.862 -0.299 RESID 28 (Y): CB 41.861 41.861 40.911 0.950 RESID 28 (Y): H 8.939 8.939 8.580 0.359 RESID 29 (R): N 120.540 120.540 126.238 -5.698 RESID 29 (R): HA 4.542 4.542 4.696 -0.154 RESID 29 (R): C 173.134 173.134 174.370 -1.236 RESID 29 (R): CA 54.820 54.820 55.340 -0.520 RESID 29 (R): CB 34.721 34.721 34.327 0.394 RESID 29 (R): H 9.159 9.159 9.428 -0.269 RESID 30 (C): HA 2.897 2.897 4.798 -1.901 RESID 30 (C): C 174.180 174.180 175.072 -0.892 RESID 30 (C): CA 58.719 58.719 58.722 -0.003 RESID 30 (C): CB 26.106 26.106 27.842 -1.736 RESID 31 (V): N 132.259 132.259 123.803 8.456 RESID 31 (V): HA 3.651 3.651 4.032 -0.381 RESID 31 (V): C 175.711 175.711 175.811 -0.100 RESID 31 (V): CA 64.086 64.086 64.136 -0.050 RESID 31 (V): CB 32.512 32.512 32.149 0.363 RESID 31 (V): H 8.659 8.659 8.644 0.015 RESID 32 (K): N 118.630 118.630 120.660 -2.030 RESID 32 (K): HA 4.360 4.360 4.582 -0.222 RESID 32 (K): C 173.015 173.015 173.963 -0.948 RESID 32 (K): CA 56.402 56.402 55.848 0.554 RESID 32 (K): CB 36.004 36.004 35.286 0.718 RESID 32 (K): H 7.673 7.673 8.194 -0.521 RESID 33 (E): N 125.800 125.800 126.660 -0.860 RESID 33 (E): HA 4.853 4.853 4.753 0.100 RESID 33 (E): C 175.060 175.060 175.712 -0.652 RESID 33 (E): CA 54.564 54.564 56.079 -1.515 RESID 33 (E): CB 32.137 32.137 32.753 -0.616 RESID 33 (E): H 8.431 8.431 8.685 -0.254 RESID 34 (G): N 111.079 111.079 112.232 -1.153 RESID 34 (G): C 172.318 172.318 173.260 -0.942 RESID 34 (G): CA 44.641 44.641 45.030 -0.389 RESID 34 (G): H 8.345 8.345 8.122 0.223 RESID 35 (G): N 107.395 107.395 108.405 -1.010 RESID 35 (G): C 171.757 171.757 172.796 -1.039 RESID 35 (G): CA 43.737 43.737 44.934 -1.197 RESID 35 (G): H 8.184 8.184 8.251 -0.067 RESID 36 (P): HA 4.476 4.476 4.276 0.200 RESID 36 (P): C 177.171 177.171 176.354 0.817 RESID 36 (P): CA 62.263 62.263 64.427 -2.164 RESID 36 (P): CB 32.261 32.261 32.053 0.208 RESID 37 (A): N 120.595 120.595 115.068 5.527 RESID 37 (A): HA 3.823 3.823 4.258 -0.435 RESID 37 (A): C 178.547 178.547 177.221 1.326 RESID 37 (A): CA 55.493 55.493 52.211 3.282 RESID 37 (A): CB 18.551 18.551 19.024 -0.473 RESID 37 (A): H 8.580 8.580 7.514 1.066 RESID 38 (H): HA 4.615 4.615 4.604 0.011 RESID 38 (H): C 174.890 174.890 174.407 0.483 RESID 38 (H): CA 55.861 55.861 56.476 -0.615 RESID 38 (H): CB 30.360 30.360 29.264 1.096 RESID 39 (A): N 128.271 128.271 122.832 5.439 RESID 39 (A): HA 4.474 4.474 4.517 -0.043 RESID 39 (A): C 174.351 174.351 176.367 -2.016 RESID 39 (A): CA 51.316 51.316 51.722 -0.406 RESID 39 (A): CB 18.111 18.111 19.559 -1.448 RESID 39 (A): H 7.697 7.697 7.770 -0.073 RESID 40 (K): N 121.927 121.927 119.630 2.297 RESID 40 (K): HA 4.118 4.118 4.251 -0.133 RESID 40 (K): C 177.551 177.551 175.052 2.499 RESID 40 (K): CA 56.144 56.144 54.473 1.671 RESID 40 (K): CB 33.072 33.072 32.403 0.669 RESID 40 (K): H 7.990 7.990 7.797 0.193 RESID 41 (R): N 119.572 119.572 118.913 0.659 RESID 41 (R): HA 4.638 4.638 4.089 0.549 RESID 41 (R): C 174.770 174.770 175.726 -0.956 RESID 41 (R): CA 53.478 53.478 55.754 -2.276 RESID 41 (R): CB 33.390 33.390 30.791 2.599 RESID 41 (R): H 8.296 8.296 7.483 0.813 RESID 42 (F): N 120.381 120.381 124.041 -3.660 RESID 42 (F): HA 5.047 5.047 5.259 -0.212 RESID 42 (F): C 174.407 174.407 175.809 -1.402 RESID 42 (F): CA 57.026 57.026 55.077 1.949 RESID 42 (F): CB 43.129 43.129 40.529 2.600 RESID 42 (F): H 9.339 9.339 8.914 0.425 RESID 43 (T): N 117.999 117.999 119.043 -1.044 RESID 43 (T): HA 4.704 4.704 4.821 -0.117 RESID 43 (T): C 173.713 173.713 173.055 0.658 RESID 43 (T): CA 62.117 62.117 61.976 0.141 RESID 43 (T): CB 70.104 70.104 70.469 -0.365 RESID 43 (T): H 8.949 8.949 9.100 -0.151 RESID 44 (F): N 129.592 129.592 126.963 2.629 RESID 44 (F): HA 5.395 5.395 4.992 0.403 RESID 44 (F): C 173.221 173.221 172.768 0.453 RESID 44 (F): CA 56.423 56.423 55.908 0.515 RESID 44 (F): CB 43.917 43.917 42.643 1.274 RESID 44 (F): H 10.048 10.048 8.839 1.209 RESID 45 (G): N 105.921 105.921 109.059 -3.138 RESID 45 (G): C 172.774 172.774 171.469 1.305 RESID 45 (G): CA 43.538 43.538 43.392 0.146 RESID 45 (G): H 9.290 9.290 7.737 1.553 RESID 46 (V): N 121.311 121.311 121.269 0.042 RESID 46 (V): HA 5.350 5.350 4.622 0.728 RESID 46 (V): C 171.140 171.140 174.774 -3.634 RESID 46 (V): CA 58.832 58.832 59.728 -0.896 RESID 46 (V): CB 36.387 36.387 34.309 2.078 RESID 46 (V): H 8.906 8.906 7.937 0.969 RESID 47 (R): N 122.102 122.102 120.544 1.558 RESID 47 (R): HA 4.571 4.571 5.158 -0.587 RESID 47 (R): C 173.683 173.683 174.477 -0.794 RESID 47 (R): CA 54.958 54.958 54.608 0.350 RESID 47 (R): CB 35.716 35.716 33.711 2.005 RESID 47 (R): H 8.008 8.008 7.799 0.209 RESID 48 (V): N 117.391 117.391 121.315 -3.924 RESID 48 (V): HA 4.787 4.787 4.548 0.239 RESID 48 (V): C 172.777 172.777 174.057 -1.280 RESID 48 (V): CA 59.970 59.970 60.057 -0.087 RESID 48 (V): CB 36.312 36.312 36.166 0.146 RESID 48 (V): H 8.103 8.103 9.220 -1.117 RESID 49 (N): N 127.065 127.065 121.019 6.046 RESID 49 (N): HA 3.536 3.536 4.470 -0.934 RESID 49 (N): C 174.221 174.221 174.326 -0.105 RESID 49 (N): CA 50.607 50.607 52.089 -1.482 RESID 49 (N): CB 34.742 34.742 37.793 -3.051 RESID 49 (N): H 8.543 8.543 8.633 -0.090 RESID 50 (T): N 114.402 114.402 116.520 -2.118 RESID 50 (T): HA 2.159 2.159 3.187 -1.028 RESID 50 (T): C 175.168 175.168 175.013 0.155 RESID 50 (T): CA 61.126 61.126 61.202 -0.076 RESID 50 (T): CB 69.987 69.987 68.620 1.367 RESID 50 (T): H 6.801 6.801 7.950 -1.149 RESID 51 (S): N 114.587 114.587 121.042 -6.455 RESID 51 (S): HA 4.105 4.105 3.960 0.145 RESID 51 (S): C 174.760 174.760 175.191 -0.431 RESID 51 (S): CA 59.958 59.958 61.481 -1.523 RESID 51 (S): CB 63.115 63.115 63.230 -0.115 RESID 51 (S): H 6.797 6.797 8.477 -1.680 RESID 52 (D): N 117.329 117.329 118.107 -0.778 RESID 52 (D): HA 4.589 4.589 4.484 0.105 RESID 52 (D): C 177.236 177.236 176.993 0.243 RESID 52 (D): CA 54.550 54.550 54.911 -0.361 RESID 52 (D): CB 40.606 40.606 40.799 -0.193 RESID 52 (D): H 8.784 8.784 8.219 0.565 RESID 53 (R): N 118.330 118.330 120.370 -2.040 RESID 53 (R): HA 4.496 4.496 4.400 0.096 RESID 53 (R): C 176.062 176.062 176.438 -0.376 RESID 53 (R): CA 55.050 55.050 56.004 -0.954 RESID 53 (R): CB 31.441 31.441 33.208 -1.767 RESID 53 (R): H 7.666 7.666 8.076 -0.410 RESID 54 (G): N 110.510 110.510 107.530 2.980 RESID 54 (G): C 177.680 177.680 172.598 5.082 RESID 54 (G): CA 44.677 44.677 44.175 0.502 RESID 54 (G): H 7.248 7.248 7.961 -0.713 RESID 55 (W): N 123.328 123.328 123.416 -0.088 RESID 55 (W): HA 4.919 4.919 4.764 0.155 RESID 55 (W): C 178.873 178.873 177.382 1.491 RESID 55 (W): CA 58.117 58.117 57.262 0.855 RESID 55 (W): CB 29.774 29.774 29.481 0.293 RESID 55 (W): H 8.289 8.289 8.236 0.053 RESID 56 (T): N 114.627 114.627 118.081 -3.454 RESID 56 (T): HA 4.329 4.329 4.276 0.053 RESID 56 (T): C 175.261 175.261 174.632 0.629 RESID 56 (T): CA 61.698 61.698 61.631 0.067 RESID 56 (T): CB 72.359 72.359 69.926 2.433 RESID 56 (T): H 8.972 8.972 8.548 0.424 RESID 57 (D): N 120.151 120.151 120.642 -0.491 RESID 57 (D): HA 4.445 4.445 4.368 0.077 RESID 57 (D): C 175.710 175.710 176.443 -0.733 RESID 57 (D): CA 55.377 55.377 54.217 1.160 RESID 57 (D): CB 40.872 40.872 40.953 -0.081 RESID 57 (D): H 8.379 8.379 8.357 0.022 RESID 58 (E): N 122.449 122.449 123.613 -1.164 RESID 58 (E): HA 4.465 4.465 4.491 -0.026 RESID 58 (E): C 176.412 176.412 176.680 -0.268 RESID 58 (E): CA 55.471 55.471 56.831 -1.360 RESID 58 (E): CB 31.058 31.058 29.979 1.079 RESID 58 (E): H 8.581 8.581 8.507 0.074 RESID 59 (C): N 126.725 126.725 127.099 -0.374 RESID 59 (C): HA 4.695 4.695 4.508 0.187 RESID 59 (C): C 173.364 173.364 174.136 -0.772 RESID 59 (C): CA 58.920 58.920 57.788 1.132 RESID 59 (C): CB 29.684 29.684 26.245 3.439 RESID 59 (C): H 8.671 8.671 8.920 -0.249 RESID 60 (I): N 126.614 126.614 127.122 -0.508 RESID 60 (I): HA 4.693 4.693 4.192 0.501 RESID 60 (I): C 176.175 176.175 176.727 -0.552 RESID 60 (I): CA 60.776 60.776 61.093 -0.317 RESID 60 (I): CB 38.346 38.346 38.211 0.135 RESID 60 (I): H 8.735 8.735 8.170 0.565 RESID 61 (G): N 112.366 112.366 116.858 -4.492 RESID 61 (G): C 171.844 171.844 173.532 -1.688 RESID 61 (G): CA 44.283 44.283 44.129 0.154 RESID 61 (G): H 8.610 8.610 8.780 -0.170 RESID 62 (E): N 115.030 115.030 120.189 -5.159 RESID 62 (E): HA 4.545 4.545 4.629 -0.084 RESID 62 (E): C 174.927 174.927 174.571 0.356 RESID 62 (E): CA 53.882 53.882 54.087 -0.204 RESID 62 (E): CB 30.349 30.349 30.100 0.249 RESID 62 (E): H 8.214 8.214 7.996 0.218 RESID 63 (P): HA 4.864 4.864 4.412 0.452 RESID 63 (P): C 178.286 178.286 176.122 2.164 RESID 63 (P): CA 62.260 62.260 63.748 -1.488 RESID 63 (P): CB 31.267 31.267 31.614 -0.347 RESID 64 (M): N 123.505 123.505 125.122 -1.617 RESID 64 (M): HA 5.530 5.530 4.939 0.591 RESID 64 (M): C 176.337 176.337 174.976 1.361 RESID 64 (M): CA 51.674 51.674 51.509 0.165 RESID 64 (M): CB 37.597 37.597 33.968 3.629 RESID 64 (M): H 9.267 9.267 8.823 0.444 RESID 65 (P): HA 5.086 5.086 4.352 0.734 RESID 65 (P): C 174.862 174.862 175.404 -0.542 RESID 65 (P): CA 63.666 63.666 63.075 0.591 RESID 65 (P): CB 32.527 32.527 31.682 0.845 RESID 66 (S): N 109.598 109.598 113.191 -3.593 RESID 66 (S): HA 4.813 4.813 4.956 -0.143 RESID 66 (S): C 173.368 173.368 174.531 -1.163 RESID 66 (S): CA 55.463 55.463 56.968 -1.505 RESID 66 (S): CB 66.775 66.775 66.740 0.035 RESID 66 (S): H 7.165 7.165 7.337 -0.172 RESID 67 (V): N 124.347 124.347 123.496 0.851 RESID 67 (V): HA 2.830 2.830 3.930 -1.100 RESID 67 (V): C 177.116 177.116 176.979 0.137 RESID 67 (V): CA 66.829 66.829 65.131 1.698 RESID 67 (V): CB 31.324 31.324 31.624 -0.300 RESID 67 (V): H 8.522 8.522 8.807 -0.285 RESID 68 (K): N 118.639 118.639 119.881 -1.242 RESID 68 (K): HA 3.469 3.469 4.044 -0.575 RESID 68 (K): C 178.286 178.286 178.539 -0.253 RESID 68 (K): CA 60.350 60.350 59.761 0.589 RESID 68 (K): CB 32.364 32.364 31.915 0.449 RESID 68 (K): H 8.098 8.098 8.606 -0.508 RESID 69 (K): N 115.388 115.388 118.475 -3.087 RESID 69 (K): HA 4.094 4.094 4.326 -0.232 RESID 69 (K): C 179.694 179.694 178.560 1.134 RESID 69 (K): CA 58.828 58.828 58.338 0.490 RESID 69 (K): CB 32.839 32.839 32.096 0.743 RESID 69 (K): H 7.499 7.499 7.603 -0.104 RESID 70 (A): N 124.226 124.226 124.201 0.025 RESID 70 (A): HA 4.149 4.149 4.244 -0.095 RESID 70 (A): C 181.217 181.217 180.272 0.945 RESID 70 (A): CA 55.716 55.716 55.054 0.662 RESID 70 (A): CB 20.510 20.510 18.442 2.068 RESID 70 (A): H 8.296 8.296 7.996 0.300 RESID 71 (K): N 120.522 120.522 118.764 1.758 RESID 71 (K): HA 3.643 3.643 4.173 -0.530 RESID 71 (K): C 177.937 177.937 178.761 -0.824 RESID 71 (K): CA 61.087 61.087 59.512 1.575 RESID 71 (K): CB 32.128 32.128 31.519 0.609 RESID 71 (K): H 8.385 8.385 7.663 0.722 RESID 72 (D): N 119.428 119.428 118.621 0.807 RESID 72 (D): HA 4.306 4.306 4.379 -0.073 RESID 72 (D): C 177.042 177.042 178.289 -1.247 RESID 72 (D): CA 58.140 58.140 57.840 0.300 RESID 72 (D): CB 40.125 40.125 40.849 -0.724 RESID 72 (D): H 8.029 8.029 7.948 0.081 RESID 73 (S): N 111.435 111.435 115.761 -4.326 RESID 73 (S): HA 4.243 4.243 4.216 0.027 RESID 73 (S): C 177.000 177.000 176.680 0.320 RESID 73 (S): CA 63.579 63.579 61.690 1.889 RESID 73 (S): CB 60.947 60.947 62.734 -1.787 RESID 73 (S): H 7.785 7.785 8.237 -0.452 RESID 74 (A): N 120.363 120.363 124.981 -4.618 RESID 74 (A): HA 3.963 3.963 4.020 -0.057 RESID 74 (A): C 178.170 178.170 179.337 -1.167 RESID 74 (A): CA 55.498 55.498 54.917 0.581 RESID 74 (A): CB 17.911 17.911 18.401 -0.490 RESID 74 (A): H 7.472 7.472 7.884 -0.412 RESID 75 (A): N 118.116 118.116 121.947 -3.831 RESID 75 (A): HA 3.948 3.948 4.085 -0.137 RESID 75 (A): C 179.341 179.341 179.491 -0.150 RESID 75 (A): CA 55.660 55.660 55.377 0.283 RESID 75 (A): CB 18.942 18.942 18.465 0.477 RESID 75 (A): H 8.653 8.653 8.790 -0.137 RESID 76 (V): N 115.858 115.858 117.607 -1.749 RESID 76 (V): HA 3.656 3.656 3.768 -0.112 RESID 76 (V): C 178.051 178.051 177.631 0.420 RESID 76 (V): CA 66.651 66.651 65.140 1.511 RESID 76 (V): CB 31.847 31.847 32.017 -0.170 RESID 76 (V): H 8.124 8.124 7.956 0.168 RESID 77 (L): N 119.881 119.881 119.653 0.228 RESID 77 (L): HA 4.189 4.189 4.097 0.092 RESID 77 (L): C 179.692 179.692 178.939 0.753 RESID 77 (L): CA 57.584 57.584 57.219 0.365 RESID 77 (L): CB 41.916 41.916 41.834 0.082 RESID 77 (L): H 7.038 7.038 7.257 -0.219 RESID 78 (L): N 122.083 122.083 121.915 0.168 RESID 78 (L): HA 4.528 4.528 4.130 0.398 RESID 78 (L): C 178.601 178.601 178.566 0.035 RESID 78 (L): CA 57.458 57.458 57.771 -0.313 RESID 78 (L): CB 41.254 41.254 41.934 -0.680 RESID 78 (L): H 7.694 7.694 8.299 -0.605 RESID 79 (L): N 120.548 120.548 118.619 1.929 RESID 79 (L): HA 3.864 3.864 3.998 -0.134 RESID 79 (L): C 178.861 178.861 178.768 0.093 RESID 79 (L): CA 58.477 58.477 58.364 0.113 RESID 79 (L): CB 41.618 41.618 41.178 0.439 RESID 79 (L): H 8.671 8.671 8.443 0.228 RESID 80 (E): N 117.398 117.398 118.490 -1.092 RESID 80 (E): HA 4.059 4.059 4.097 -0.038 RESID 80 (E): C 178.957 178.957 178.188 0.769 RESID 80 (E): CA 59.336 59.336 58.993 0.343 RESID 80 (E): CB 29.381 29.381 29.002 0.379 RESID 80 (E): H 7.613 7.613 7.477 0.136 RESID 81 (L): N 120.633 120.633 120.319 0.314 RESID 81 (L): HA 4.160 4.160 4.169 -0.009 RESID 81 (L): C 180.162 180.162 178.994 1.168 RESID 81 (L): CA 58.113 58.113 57.660 0.453 RESID 81 (L): CB 42.057 42.057 42.230 -0.173 RESID 81 (L): H 7.656 7.656 7.224 0.432 RESID 82 (L): N 118.949 118.949 119.031 -0.082 RESID 82 (L): HA 4.163 4.163 4.216 -0.053 RESID 82 (L): C 178.289 178.289 178.636 -0.347 RESID 82 (L): CA 57.855 57.855 57.035 0.820 RESID 82 (L): CB 42.018 42.018 41.004 1.014 RESID 82 (L): H 8.583 8.583 8.617 -0.034 RESID 83 (N): N 116.570 116.570 117.406 -0.836 RESID 83 (N): HA 4.729 4.729 4.696 0.033 RESID 83 (N): C 174.784 174.784 175.384 -0.600 RESID 83 (N): CA 53.739 53.739 54.188 -0.449 RESID 83 (N): CB 39.148 39.148 38.866 0.282 RESID 83 (N): H 7.920 7.920 7.943 -0.023 RESID 84 (K): N 120.363 120.363 119.869 0.494 RESID 84 (K): HA 4.404 4.404 4.590 -0.186 RESID 84 (K): C 175.910 175.910 175.164 0.746 RESID 84 (K): CA 56.836 56.836 55.591 1.245 RESID 84 (K): CB 32.999 32.999 32.806 0.193 RESID 84 (K): H 7.593 7.593 7.911 -0.318 N HA C CA CB H RESID 17 (I): 1.762 -0.225 -0.876 0.688 0.034 -0.510 RESID 18 (C): -0.389 -0.527 -0.263 2.348 -0.823 0.015 RESID 19 (L): -3.963 -0.047 1.282 0.070 0.169 -0.490 RESID 20 (R): -0.697 -0.020 0.309 0.062 -0.169 -0.457 RESID 21 (K): 0.280 -0.114 -0.447 -0.013 -0.337 0.133 RESID 22 (N): -0.345 -0.094 -0.439 0.122 -0.415 -0.093 RESID 23 (W): 0.354 0.127 -1.387 -2.613 1.119 0.753 RESID 24 (P): ----- 0.011 -1.120 -0.393 -0.865 ----- RESID 25 (M): -2.518 0.032 -0.130 0.846 -0.111 -0.204 RESID 26 (P): ----- -0.232 -1.404 0.797 0.090 ----- RESID 27 (S): 0.768 0.082 -0.120 -0.893 0.089 0.078 RESID 28 (Y): 2.552 0.491 1.451 -0.299 0.950 0.359 RESID 29 (R): -5.698 -0.154 -1.236 -0.520 0.394 -0.269 RESID 30 (C): ----- -1.901 -0.892 -0.003 -1.736 ----- RESID 31 (V): 8.456 -0.381 -0.100 -0.050 0.363 0.015 RESID 32 (K): -2.030 -0.222 -0.948 0.554 0.718 -0.521 RESID 33 (E): -0.860 0.100 -0.652 -1.515 -0.616 -0.254 RESID 34 (G): -1.153 ----- -0.942 -0.389 ----- 0.223 RESID 35 (G): -1.010 ----- -1.039 -1.197 ----- -0.067 RESID 36 (P): ----- 0.200 0.817 -2.164 0.208 ----- RESID 37 (A): 5.527 -0.435 1.326 3.282 -0.473 1.066 RESID 38 (H): ----- 0.011 0.483 -0.615 1.096 ----- RESID 39 (A): 5.439 -0.043 -2.016 -0.406 -1.448 -0.073 RESID 40 (K): 2.297 -0.133 2.499 1.671 0.669 0.193 RESID 41 (R): 0.659 0.549 -0.956 -2.276 2.599 0.813 RESID 42 (F): -3.660 -0.212 -1.402 1.949 2.600 0.425 RESID 43 (T): -1.044 -0.117 0.658 0.141 -0.365 -0.151 RESID 44 (F): 2.629 0.403 0.453 0.515 1.274 1.209 RESID 45 (G): -3.138 ----- 1.305 0.146 ----- 1.553 RESID 46 (V): 0.042 0.728 -3.634 -0.896 2.078 0.969 RESID 47 (R): 1.558 -0.587 -0.794 0.350 2.005 0.209 RESID 48 (V): -3.924 0.239 -1.280 -0.087 0.146 -1.117 RESID 49 (N): 6.046 -0.934 -0.105 -1.482 -3.051 -0.090 RESID 50 (T): -2.118 -1.028 0.155 -0.076 1.367 -1.149 RESID 51 (S): -6.455 0.145 -0.431 -1.523 -0.115 -1.680 RESID 52 (D): -0.778 0.105 0.243 -0.361 -0.193 0.565 RESID 53 (R): -2.040 0.096 -0.376 -0.954 -1.767 -0.410 RESID 54 (G): 2.980 ----- 5.082 0.502 ----- -0.713 RESID 55 (W): -0.088 0.155 1.491 0.855 0.293 0.053 RESID 56 (T): -3.454 0.053 0.629 0.067 2.433 0.424 RESID 57 (D): -0.491 0.077 -0.733 1.160 -0.081 0.022 RESID 58 (E): -1.164 -0.026 -0.268 -1.360 1.079 0.074 RESID 59 (C): -0.374 0.187 -0.772 1.132 3.439 -0.249 RESID 60 (I): -0.508 0.501 -0.552 -0.317 0.135 0.565 RESID 61 (G): -4.492 ----- -1.688 0.154 ----- -0.170 RESID 62 (E): -5.159 -0.084 0.356 -0.204 0.249 0.218 RESID 63 (P): ----- 0.452 2.164 -1.488 -0.347 ----- RESID 64 (M): -1.617 0.591 1.361 0.165 3.629 0.444 RESID 65 (P): ----- 0.734 -0.542 0.591 0.845 ----- RESID 66 (S): -3.593 -0.143 -1.163 -1.505 0.035 -0.172 RESID 67 (V): 0.851 -1.100 0.137 1.698 -0.300 -0.285 RESID 68 (K): -1.242 -0.575 -0.253 0.589 0.449 -0.508 RESID 69 (K): -3.087 -0.232 1.134 0.490 0.743 -0.104 RESID 70 (A): 0.025 -0.095 0.945 0.662 2.068 0.300 RESID 71 (K): 1.758 -0.530 -0.824 1.575 0.609 0.722 RESID 72 (D): 0.807 -0.073 -1.247 0.300 -0.724 0.081 RESID 73 (S): -4.326 0.027 0.320 1.889 -1.787 -0.452 RESID 74 (A): -4.618 -0.057 -1.167 0.581 -0.490 -0.412 RESID 75 (A): -3.831 -0.137 -0.150 0.283 0.477 -0.137 RESID 76 (V): -1.749 -0.112 0.420 1.511 -0.170 0.168 RESID 77 (L): 0.228 0.092 0.753 0.365 0.082 -0.219 RESID 78 (L): 0.168 0.398 0.035 -0.313 -0.680 -0.605 RESID 79 (L): 1.929 -0.134 0.093 0.113 0.439 0.228 RESID 80 (E): -1.092 -0.038 0.769 0.343 0.379 0.136 RESID 81 (L): 0.314 -0.009 1.168 0.453 -0.173 0.432 RESID 82 (L): -0.082 -0.053 -0.347 0.820 1.014 -0.034 RESID 83 (N): -0.836 0.033 -0.600 -0.449 0.282 -0.023 RESID 84 (K): 0.494 -0.186 0.746 1.245 0.193 -0.318 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 62 Average Difference: 0.624 +/- 2.852 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 74 Average Difference: 0.042 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 1.212 ppm Count: 69 Average Difference: 0.058 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 69 Average Difference: -0.107 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 64 Average Difference: -0.308 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 62 Average Difference: -0.002 +/- 0.549 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 121.841 -2.460 RESID 16 (D): HA 4.340 4.340 4.494 -0.154 RESID 16 (D): C 178.935 178.935 178.314 0.621 RESID 16 (D): CA 57.708 57.708 57.129 0.579 RESID 16 (D): CB 40.681 40.681 40.711 -0.030 RESID 16 (D): H 8.320 8.320 8.522 -0.202 RESID 17 (I): N 121.475 121.475 119.427 2.048 RESID 17 (I): HA 3.546 3.546 3.859 -0.313 RESID 17 (I): C 177.116 177.116 177.720 -0.604 RESID 17 (I): CA 65.233 65.233 64.650 0.583 RESID 17 (I): CB 37.701 37.701 37.599 0.102 RESID 17 (I): H 7.793 7.793 8.182 -0.389 RESID 18 (C): N 117.506 117.506 118.760 -1.254 RESID 18 (C): HA 3.942 3.942 4.328 -0.386 RESID 18 (C): C 176.671 176.671 176.741 -0.070 RESID 18 (C): CA 64.624 64.624 61.557 3.067 RESID 18 (C): CB 25.965 25.965 26.723 -0.758 RESID 18 (C): H 7.823 7.823 7.814 0.009 RESID 19 (L): N 118.832 118.832 122.113 -3.281 RESID 19 (L): HA 4.096 4.096 4.099 -0.003 RESID 19 (L): C 180.698 180.698 179.234 1.464 RESID 19 (L): CA 57.937 57.937 57.988 -0.051 RESID 19 (L): CB 42.066 42.066 41.852 0.214 RESID 19 (L): H 8.101 8.101 8.647 -0.546 RESID 20 (R): N 119.443 119.443 119.987 -0.544 RESID 20 (R): HA 3.934 3.934 3.964 -0.030 RESID 20 (R): C 178.169 178.169 177.809 0.360 RESID 20 (R): CA 58.875 58.875 58.694 0.181 RESID 20 (R): CB 29.980 29.980 30.117 -0.137 RESID 20 (R): H 7.934 7.934 8.014 -0.080 RESID 21 (K): N 116.636 116.636 115.754 0.882 RESID 21 (K): HA 3.773 3.773 3.862 -0.089 RESID 21 (K): C 175.224 175.224 175.302 -0.078 RESID 21 (K): CA 55.078 55.078 55.476 -0.398 RESID 21 (K): CB 30.517 30.517 30.545 -0.028 RESID 21 (K): H 7.553 7.553 7.442 0.111 RESID 22 (N): N 114.898 114.898 113.869 1.029 RESID 22 (N): HA 4.302 4.302 4.378 -0.076 RESID 22 (N): C 174.073 174.073 174.842 -0.769 RESID 22 (N): CA 54.433 54.433 54.063 0.370 RESID 22 (N): CB 37.017 37.017 37.024 -0.007 RESID 22 (N): H 7.640 7.640 7.725 -0.085 RESID 23 (W): N 120.563 120.563 119.909 0.654 RESID 23 (W): HA 5.241 5.241 5.043 0.198 RESID 23 (W): C 173.601 173.601 175.222 -1.621 RESID 23 (W): CA 51.820 51.820 54.733 -2.913 RESID 23 (W): CB 29.574 29.574 28.382 1.192 RESID 23 (W): H 8.692 8.692 7.497 1.195 RESID 24 (P): HA 4.459 4.459 4.439 0.020 RESID 24 (P): C 175.391 175.391 176.066 -0.675 RESID 24 (P): CA 62.098 62.098 62.432 -0.334 RESID 24 (P): CB 31.582 31.582 32.596 -1.014 RESID 25 (M): N 116.562 116.562 118.180 -1.618 RESID 25 (M): HA 4.751 4.751 4.696 0.055 RESID 25 (M): C 175.240 175.240 175.276 -0.036 RESID 25 (M): CA 53.800 53.800 53.112 0.688 RESID 25 (M): CB 30.695 30.695 31.409 -0.714 RESID 25 (M): H 8.201 8.201 8.318 -0.117 RESID 26 (P): HA 4.324 4.324 4.672 -0.348 RESID 26 (P): C 174.890 174.890 176.189 -1.299 RESID 26 (P): CA 63.481 63.481 62.749 0.732 RESID 26 (P): CB 32.725 32.725 32.712 0.013 RESID 27 (S): N 116.608 116.608 116.279 0.329 RESID 27 (S): HA 4.781 4.781 4.733 0.048 RESID 27 (S): C 173.365 173.365 173.451 -0.086 RESID 27 (S): CA 57.219 57.219 58.082 -0.863 RESID 27 (S): CB 64.227 64.227 64.106 0.121 RESID 27 (S): H 8.555 8.555 8.433 0.122 RESID 28 (Y): N 125.256 125.256 122.778 2.478 RESID 28 (Y): HA 5.621 5.621 5.081 0.540 RESID 28 (Y): C 176.175 176.175 174.861 1.314 RESID 28 (Y): CA 57.563 57.563 57.900 -0.337 RESID 28 (Y): CB 41.861 41.861 40.734 1.127 RESID 28 (Y): H 8.939 8.939 8.658 0.281 RESID 29 (R): N 120.540 120.540 124.669 -4.129 RESID 29 (R): HA 4.542 4.542 4.713 -0.171 RESID 29 (R): C 173.134 173.134 175.301 -2.167 RESID 29 (R): CA 54.820 54.820 55.084 -0.264 RESID 29 (R): CB 34.721 34.721 34.324 0.397 RESID 29 (R): H 9.159 9.159 8.997 0.162 RESID 30 (C): HA 2.897 2.897 4.525 -1.628 RESID 30 (C): C 174.180 174.180 176.120 -1.940 RESID 30 (C): CA 58.719 58.719 60.419 -1.700 RESID 30 (C): CB 26.106 26.106 28.013 -1.907 RESID 31 (V): N 132.259 132.259 122.058 10.201 RESID 31 (V): HA 3.651 3.651 4.247 -0.596 RESID 31 (V): C 175.711 175.711 175.421 0.290 RESID 31 (V): CA 64.086 64.086 63.132 0.954 RESID 31 (V): CB 32.512 32.512 32.473 0.039 RESID 31 (V): H 8.659 8.659 8.495 0.164 RESID 32 (K): N 118.630 118.630 121.653 -3.023 RESID 32 (K): HA 4.360 4.360 4.588 -0.228 RESID 32 (K): C 173.015 173.015 174.329 -1.314 RESID 32 (K): CA 56.402 56.402 56.009 0.393 RESID 32 (K): CB 36.004 36.004 34.679 1.325 RESID 32 (K): H 7.673 7.673 8.279 -0.606 RESID 33 (E): N 125.800 125.800 124.346 1.454 RESID 33 (E): HA 4.853 4.853 4.501 0.352 RESID 33 (E): C 175.060 175.060 175.919 -0.859 RESID 33 (E): CA 54.564 54.564 55.143 -0.579 RESID 33 (E): CB 32.137 32.137 33.150 -1.013 RESID 33 (E): H 8.431 8.431 8.402 0.029 RESID 34 (G): N 111.079 111.079 110.906 0.173 RESID 34 (G): C 172.318 172.318 173.462 -1.144 RESID 34 (G): CA 44.641 44.641 45.043 -0.402 RESID 34 (G): H 8.345 8.345 8.098 0.247 RESID 35 (G): N 107.395 107.395 107.059 0.336 RESID 35 (G): C 171.757 171.757 172.884 -1.127 RESID 35 (G): CA 43.737 43.737 44.932 -1.195 RESID 35 (G): H 8.184 8.184 7.860 0.324 RESID 36 (P): HA 4.476 4.476 4.243 0.233 RESID 36 (P): C 177.171 177.171 176.332 0.839 RESID 36 (P): CA 62.263 62.263 64.553 -2.290 RESID 36 (P): CB 32.261 32.261 32.013 0.248 RESID 37 (A): N 120.595 120.595 115.784 4.811 RESID 37 (A): HA 3.823 3.823 4.186 -0.363 RESID 37 (A): C 178.547 178.547 176.588 1.959 RESID 37 (A): CA 55.493 55.493 52.045 3.448 RESID 37 (A): CB 18.551 18.551 18.847 -0.296 RESID 37 (A): H 8.580 8.580 7.422 1.158 RESID 38 (H): HA 4.615 4.615 4.657 -0.042 RESID 38 (H): C 174.890 174.890 174.273 0.617 RESID 38 (H): CA 55.861 55.861 56.263 -0.402 RESID 38 (H): CB 30.360 30.360 29.595 0.765 RESID 39 (A): N 128.271 128.271 122.950 5.321 RESID 39 (A): HA 4.474 4.474 4.403 0.071 RESID 39 (A): C 174.351 174.351 176.632 -2.281 RESID 39 (A): CA 51.316 51.316 51.299 0.017 RESID 39 (A): CB 18.111 18.111 19.103 -0.992 RESID 39 (A): H 7.697 7.697 7.547 0.150 RESID 40 (K): N 121.927 121.927 119.322 2.605 RESID 40 (K): HA 4.118 4.118 3.954 0.164 RESID 40 (K): C 177.551 177.551 175.711 1.840 RESID 40 (K): CA 56.144 56.144 55.298 0.846 RESID 40 (K): CB 33.072 33.072 32.144 0.928 RESID 40 (K): H 7.990 7.990 8.307 -0.317 RESID 41 (R): N 119.572 119.572 118.446 1.126 RESID 41 (R): HA 4.638 4.638 4.495 0.143 RESID 41 (R): C 174.770 174.770 175.525 -0.755 RESID 41 (R): CA 53.478 53.478 55.846 -2.368 RESID 41 (R): CB 33.390 33.390 31.180 2.210 RESID 41 (R): H 8.296 8.296 7.407 0.889 RESID 42 (F): N 120.381 120.381 122.920 -2.539 RESID 42 (F): HA 5.047 5.047 5.150 -0.103 RESID 42 (F): C 174.407 174.407 175.812 -1.405 RESID 42 (F): CA 57.026 57.026 56.841 0.185 RESID 42 (F): CB 43.129 43.129 41.659 1.470 RESID 42 (F): H 9.339 9.339 9.353 -0.014 RESID 43 (T): N 117.999 117.999 118.879 -0.880 RESID 43 (T): HA 4.704 4.704 4.830 -0.126 RESID 43 (T): C 173.713 173.713 172.761 0.952 RESID 43 (T): CA 62.117 62.117 61.534 0.583 RESID 43 (T): CB 70.104 70.104 70.796 -0.692 RESID 43 (T): H 8.949 8.949 9.244 -0.295 RESID 44 (F): N 129.592 129.592 126.280 3.312 RESID 44 (F): HA 5.395 5.395 4.996 0.399 RESID 44 (F): C 173.221 173.221 172.711 0.510 RESID 44 (F): CA 56.423 56.423 56.457 -0.034 RESID 44 (F): CB 43.917 43.917 42.537 1.380 RESID 44 (F): H 10.048 10.048 8.788 1.260 RESID 45 (G): N 105.921 105.921 109.061 -3.140 RESID 45 (G): C 172.774 172.774 171.729 1.045 RESID 45 (G): CA 43.538 43.538 43.338 0.200 RESID 45 (G): H 9.290 9.290 7.810 1.480 RESID 46 (V): N 121.311 121.311 120.725 0.586 RESID 46 (V): HA 5.350 5.350 4.631 0.719 RESID 46 (V): C 171.140 171.140 174.766 -3.626 RESID 46 (V): CA 58.832 58.832 59.602 -0.770 RESID 46 (V): CB 36.387 36.387 34.368 2.019 RESID 46 (V): H 8.906 8.906 7.893 1.013 RESID 47 (R): N 122.102 122.102 119.506 2.596 RESID 47 (R): HA 4.571 4.571 5.258 -0.687 RESID 47 (R): C 173.683 173.683 174.605 -0.922 RESID 47 (R): CA 54.958 54.958 54.475 0.483 RESID 47 (R): CB 35.716 35.716 33.973 1.743 RESID 47 (R): H 8.008 8.008 7.856 0.152 RESID 48 (V): N 117.391 117.391 120.264 -2.873 RESID 48 (V): HA 4.787 4.787 4.576 0.211 RESID 48 (V): C 172.777 172.777 173.663 -0.886 RESID 48 (V): CA 59.970 59.970 60.230 -0.260 RESID 48 (V): CB 36.312 36.312 36.364 -0.052 RESID 48 (V): H 8.103 8.103 9.093 -0.990 RESID 49 (N): N 127.065 127.065 122.887 4.178 RESID 49 (N): HA 3.536 3.536 4.401 -0.865 RESID 49 (N): C 174.221 174.221 173.918 0.303 RESID 49 (N): CA 50.607 50.607 52.331 -1.724 RESID 49 (N): CB 34.742 34.742 37.481 -2.739 RESID 49 (N): H 8.543 8.543 8.727 -0.184 RESID 50 (T): N 114.402 114.402 114.829 -0.427 RESID 50 (T): HA 2.159 2.159 2.669 -0.510 RESID 50 (T): C 175.168 175.168 175.217 -0.049 RESID 50 (T): CA 61.126 61.126 61.426 -0.300 RESID 50 (T): CB 69.987 69.987 68.773 1.214 RESID 50 (T): H 6.801 6.801 7.657 -0.856 RESID 51 (S): N 114.587 114.587 120.197 -5.610 RESID 51 (S): HA 4.105 4.105 4.004 0.101 RESID 51 (S): C 174.760 174.760 174.669 0.091 RESID 51 (S): CA 59.958 59.958 61.299 -1.341 RESID 51 (S): CB 63.115 63.115 63.234 -0.119 RESID 51 (S): H 6.797 6.797 8.185 -1.388 RESID 52 (D): N 117.329 117.329 117.671 -0.342 RESID 52 (D): HA 4.589 4.589 4.544 0.045 RESID 52 (D): C 177.236 177.236 176.850 0.386 RESID 52 (D): CA 54.550 54.550 54.672 -0.122 RESID 52 (D): CB 40.606 40.606 40.833 -0.227 RESID 52 (D): H 8.784 8.784 8.031 0.753 RESID 53 (R): N 118.330 118.330 119.368 -1.038 RESID 53 (R): HA 4.496 4.496 4.612 -0.116 RESID 53 (R): C 176.062 176.062 175.860 0.202 RESID 53 (R): CA 55.050 55.050 55.903 -0.853 RESID 53 (R): CB 31.441 31.441 33.725 -2.284 RESID 53 (R): H 7.666 7.666 8.077 -0.411 RESID 54 (G): N 110.510 110.510 107.514 2.996 RESID 54 (G): C 177.680 177.680 172.173 5.507 RESID 54 (G): CA 44.677 44.677 44.332 0.345 RESID 54 (G): H 7.248 7.248 7.971 -0.723 RESID 55 (W): N 123.328 123.328 123.509 -0.181 RESID 55 (W): HA 4.919 4.919 4.704 0.215 RESID 55 (W): C 178.873 178.873 177.131 1.742 RESID 55 (W): CA 58.117 58.117 57.571 0.546 RESID 55 (W): CB 29.774 29.774 29.420 0.354 RESID 55 (W): H 8.289 8.289 8.289 0.000 RESID 56 (T): N 114.627 114.627 117.173 -2.546 RESID 56 (T): HA 4.329 4.329 4.309 0.020 RESID 56 (T): C 175.261 175.261 174.616 0.645 RESID 56 (T): CA 61.698 61.698 61.438 0.260 RESID 56 (T): CB 72.359 72.359 69.764 2.595 RESID 56 (T): H 8.972 8.972 8.507 0.465 RESID 57 (D): N 120.151 120.151 120.825 -0.674 RESID 57 (D): HA 4.445 4.445 4.384 0.061 RESID 57 (D): C 175.710 175.710 176.500 -0.790 RESID 57 (D): CA 55.377 55.377 54.444 0.933 RESID 57 (D): CB 40.872 40.872 41.227 -0.355 RESID 57 (D): H 8.379 8.379 8.357 0.022 RESID 58 (E): N 122.449 122.449 123.477 -1.028 RESID 58 (E): HA 4.465 4.465 4.529 -0.064 RESID 58 (E): C 176.412 176.412 176.526 -0.114 RESID 58 (E): CA 55.471 55.471 56.651 -1.180 RESID 58 (E): CB 31.058 31.058 29.934 1.124 RESID 58 (E): H 8.581 8.581 8.547 0.034 RESID 59 (C): N 126.725 126.725 127.361 -0.636 RESID 59 (C): HA 4.695 4.695 4.467 0.228 RESID 59 (C): C 173.364 173.364 174.244 -0.880 RESID 59 (C): CA 58.920 58.920 57.957 0.963 RESID 59 (C): CB 29.684 29.684 25.800 3.884 RESID 59 (C): H 8.671 8.671 8.830 -0.159 RESID 60 (I): N 126.614 126.614 126.513 0.101 RESID 60 (I): HA 4.693 4.693 4.285 0.408 RESID 60 (I): C 176.175 176.175 177.107 -0.932 RESID 60 (I): CA 60.776 60.776 60.314 0.462 RESID 60 (I): CB 38.346 38.346 37.773 0.573 RESID 60 (I): H 8.735 8.735 7.988 0.747 RESID 61 (G): N 112.366 112.366 116.928 -4.562 RESID 61 (G): C 171.844 171.844 173.257 -1.413 RESID 61 (G): CA 44.283 44.283 44.352 -0.069 RESID 61 (G): H 8.610 8.610 8.752 -0.141 RESID 62 (E): N 115.030 115.030 118.629 -3.599 RESID 62 (E): HA 4.545 4.545 4.655 -0.110 RESID 62 (E): C 174.927 174.927 174.671 0.256 RESID 62 (E): CA 53.882 53.882 53.643 0.239 RESID 62 (E): CB 30.349 30.349 29.293 1.056 RESID 62 (E): H 8.214 8.214 7.890 0.324 RESID 63 (P): HA 4.864 4.864 4.443 0.421 RESID 63 (P): C 178.286 178.286 175.896 2.390 RESID 63 (P): CA 62.260 62.260 63.755 -1.494 RESID 63 (P): CB 31.267 31.267 31.442 -0.175 RESID 64 (M): N 123.505 123.505 123.353 0.152 RESID 64 (M): HA 5.530 5.530 5.067 0.463 RESID 64 (M): C 176.337 176.337 174.859 1.478 RESID 64 (M): CA 51.674 51.674 51.184 0.490 RESID 64 (M): CB 37.597 37.597 34.440 3.158 RESID 64 (M): H 9.267 9.267 8.800 0.467 RESID 65 (P): HA 5.086 5.086 4.681 0.405 RESID 65 (P): C 174.862 174.862 175.581 -0.719 RESID 65 (P): CA 63.666 63.666 63.566 0.100 RESID 65 (P): CB 32.527 32.527 31.568 0.959 RESID 66 (S): N 109.598 109.598 112.764 -3.166 RESID 66 (S): HA 4.813 4.813 4.645 0.168 RESID 66 (S): C 173.368 173.368 173.987 -0.619 RESID 66 (S): CA 55.463 55.463 56.913 -1.450 RESID 66 (S): CB 66.775 66.775 66.479 0.296 RESID 66 (S): H 7.165 7.165 7.383 -0.218 RESID 67 (V): N 124.347 124.347 125.164 -0.817 RESID 67 (V): HA 2.830 2.830 3.119 -0.289 RESID 67 (V): C 177.116 177.116 177.179 -0.063 RESID 67 (V): CA 66.829 66.829 65.773 1.056 RESID 67 (V): CB 31.324 31.324 31.384 -0.060 RESID 67 (V): H 8.522 8.522 8.409 0.113 RESID 68 (K): N 118.639 118.639 119.058 -0.419 RESID 68 (K): HA 3.469 3.469 3.971 -0.502 RESID 68 (K): C 178.286 178.286 178.573 -0.287 RESID 68 (K): CA 60.350 60.350 59.910 0.440 RESID 68 (K): CB 32.364 32.364 31.893 0.471 RESID 68 (K): H 8.098 8.098 8.431 -0.333 RESID 69 (K): N 115.388 115.388 118.090 -2.702 RESID 69 (K): HA 4.094 4.094 4.291 -0.197 RESID 69 (K): C 179.694 179.694 178.443 1.251 RESID 69 (K): CA 58.828 58.828 58.218 0.610 RESID 69 (K): CB 32.839 32.839 31.954 0.885 RESID 69 (K): H 7.499 7.499 7.636 -0.137 RESID 70 (A): N 124.226 124.226 124.921 -0.695 RESID 70 (A): HA 4.149 4.149 4.183 -0.034 RESID 70 (A): C 181.217 181.217 179.415 1.802 RESID 70 (A): CA 55.716 55.716 55.206 0.510 RESID 70 (A): CB 20.510 20.510 18.529 1.981 RESID 70 (A): H 8.296 8.296 8.103 0.193 RESID 71 (K): N 120.522 120.522 118.265 2.257 RESID 71 (K): HA 3.643 3.643 4.056 -0.413 RESID 71 (K): C 177.937 177.937 178.909 -0.972 RESID 71 (K): CA 61.087 61.087 60.305 0.782 RESID 71 (K): CB 32.128 32.128 32.022 0.106 RESID 71 (K): H 8.385 8.385 7.752 0.633 RESID 72 (D): N 119.428 119.428 118.571 0.857 RESID 72 (D): HA 4.306 4.306 4.411 -0.105 RESID 72 (D): C 177.042 177.042 178.382 -1.340 RESID 72 (D): CA 58.140 58.140 57.599 0.541 RESID 72 (D): CB 40.125 40.125 40.739 -0.614 RESID 72 (D): H 8.029 8.029 8.023 0.006 RESID 73 (S): N 111.435 111.435 115.449 -4.014 RESID 73 (S): HA 4.243 4.243 4.169 0.074 RESID 73 (S): C 177.000 177.000 176.421 0.579 RESID 73 (S): CA 63.579 63.579 61.672 1.907 RESID 73 (S): CB 60.947 60.947 63.061 -2.114 RESID 73 (S): H 7.785 7.785 7.965 -0.180 RESID 74 (A): N 120.363 120.363 123.641 -3.278 RESID 74 (A): HA 3.963 3.963 4.010 -0.047 RESID 74 (A): C 178.170 178.170 179.374 -1.204 RESID 74 (A): CA 55.498 55.498 55.001 0.497 RESID 74 (A): CB 17.911 17.911 18.357 -0.446 RESID 74 (A): H 7.472 7.472 7.756 -0.284 RESID 75 (A): N 118.116 118.116 121.789 -3.673 RESID 75 (A): HA 3.948 3.948 4.104 -0.156 RESID 75 (A): C 179.341 179.341 179.347 -0.006 RESID 75 (A): CA 55.660 55.660 55.321 0.339 RESID 75 (A): CB 18.942 18.942 18.469 0.473 RESID 75 (A): H 8.653 8.653 8.733 -0.080 RESID 76 (V): N 115.858 115.858 118.311 -2.453 RESID 76 (V): HA 3.656 3.656 3.817 -0.161 RESID 76 (V): C 178.051 178.051 177.630 0.421 RESID 76 (V): CA 66.651 66.651 65.323 1.328 RESID 76 (V): CB 31.847 31.847 31.535 0.312 RESID 76 (V): H 8.124 8.124 8.151 -0.027 RESID 77 (L): N 119.881 119.881 118.994 0.887 RESID 77 (L): HA 4.189 4.189 4.099 0.090 RESID 77 (L): C 179.692 179.692 179.222 0.470 RESID 77 (L): CA 57.584 57.584 57.341 0.243 RESID 77 (L): CB 41.916 41.916 41.595 0.321 RESID 77 (L): H 7.038 7.038 7.169 -0.131 RESID 78 (L): N 122.083 122.083 122.075 0.008 RESID 78 (L): HA 4.528 4.528 4.136 0.392 RESID 78 (L): C 178.601 178.601 178.565 0.036 RESID 78 (L): CA 57.458 57.458 57.877 -0.419 RESID 78 (L): CB 41.254 41.254 41.914 -0.660 RESID 78 (L): H 7.694 7.694 8.166 -0.472 RESID 79 (L): N 120.548 120.548 119.141 1.407 RESID 79 (L): HA 3.864 3.864 4.016 -0.152 RESID 79 (L): C 178.861 178.861 179.393 -0.532 RESID 79 (L): CA 58.477 58.477 58.458 0.019 RESID 79 (L): CB 41.618 41.618 41.082 0.536 RESID 79 (L): H 8.671 8.671 8.611 0.060 RESID 80 (E): N 117.398 117.398 117.624 -0.226 RESID 80 (E): HA 4.059 4.059 4.063 -0.004 RESID 80 (E): C 178.957 178.957 177.863 1.094 RESID 80 (E): CA 59.336 59.336 58.986 0.349 RESID 80 (E): CB 29.381 29.381 29.541 -0.160 RESID 80 (E): H 7.613 7.613 7.597 0.016 RESID 81 (L): N 120.633 120.633 119.559 1.074 RESID 81 (L): HA 4.160 4.160 4.245 -0.085 RESID 81 (L): C 180.162 180.162 178.783 1.379 RESID 81 (L): CA 58.113 58.113 56.899 1.214 RESID 81 (L): CB 42.057 42.057 42.184 -0.128 RESID 81 (L): H 7.656 7.656 7.215 0.441 RESID 82 (L): N 118.949 118.949 120.205 -1.256 RESID 82 (L): HA 4.163 4.163 4.106 0.057 RESID 82 (L): C 178.289 178.289 178.699 -0.410 RESID 82 (L): CA 57.855 57.855 57.779 0.076 RESID 82 (L): CB 42.018 42.018 41.894 0.124 RESID 82 (L): H 8.583 8.583 8.715 -0.132 RESID 83 (N): N 116.570 116.570 116.180 0.390 RESID 83 (N): HA 4.729 4.729 4.649 0.080 RESID 83 (N): C 174.784 174.784 174.407 0.377 RESID 83 (N): CA 53.739 53.739 53.177 0.562 RESID 83 (N): CB 39.148 39.148 38.923 0.225 RESID 83 (N): H 7.920 7.920 7.748 0.172 RESID 84 (K): N 120.363 120.363 115.748 4.615 RESID 84 (K): HA 4.404 4.404 4.077 0.327 RESID 84 (K): C 175.910 175.910 174.734 1.176 RESID 84 (K): CA 56.836 56.836 57.640 -0.804 RESID 84 (K): CB 32.999 32.999 32.311 0.688 RESID 84 (K): H 7.593 7.593 8.003 -0.410 N HA C CA CB H RESID 17 (I): 2.048 -0.313 -0.604 0.583 0.102 -0.389 RESID 18 (C): -1.254 -0.386 -0.070 3.067 -0.758 0.009 RESID 19 (L): -3.281 -0.003 1.464 -0.051 0.214 -0.546 RESID 20 (R): -0.544 -0.030 0.360 0.181 -0.137 -0.080 RESID 21 (K): 0.882 -0.089 -0.078 -0.398 -0.028 0.111 RESID 22 (N): 1.029 -0.076 -0.769 0.370 -0.007 -0.085 RESID 23 (W): 0.654 0.198 -1.621 -2.913 1.192 1.195 RESID 24 (P): ----- 0.020 -0.675 -0.334 -1.014 ----- RESID 25 (M): -1.618 0.055 -0.036 0.688 -0.714 -0.117 RESID 26 (P): ----- -0.348 -1.299 0.732 0.013 ----- RESID 27 (S): 0.329 0.048 -0.086 -0.863 0.121 0.122 RESID 28 (Y): 2.478 0.540 1.314 -0.337 1.127 0.281 RESID 29 (R): -4.129 -0.171 -2.167 -0.264 0.397 0.162 RESID 30 (C): ----- -1.628 -1.940 -1.700 -1.907 ----- RESID 31 (V): 10.201 -0.596 0.290 0.954 0.039 0.164 RESID 32 (K): -3.023 -0.228 -1.314 0.393 1.325 -0.606 RESID 33 (E): 1.454 0.352 -0.859 -0.579 -1.013 0.029 RESID 34 (G): 0.173 ----- -1.144 -0.402 ----- 0.247 RESID 35 (G): 0.336 ----- -1.127 -1.195 ----- 0.324 RESID 36 (P): ----- 0.233 0.839 -2.290 0.248 ----- RESID 37 (A): 4.811 -0.363 1.959 3.448 -0.296 1.158 RESID 38 (H): ----- -0.042 0.617 -0.402 0.765 ----- RESID 39 (A): 5.321 0.071 -2.281 0.017 -0.992 0.150 RESID 40 (K): 2.605 0.164 1.840 0.846 0.928 -0.317 RESID 41 (R): 1.126 0.143 -0.755 -2.368 2.210 0.889 RESID 42 (F): -2.539 -0.103 -1.405 0.185 1.470 -0.014 RESID 43 (T): -0.880 -0.126 0.952 0.583 -0.692 -0.295 RESID 44 (F): 3.312 0.399 0.510 -0.034 1.380 1.260 RESID 45 (G): -3.140 ----- 1.045 0.200 ----- 1.480 RESID 46 (V): 0.586 0.719 -3.626 -0.770 2.019 1.013 RESID 47 (R): 2.596 -0.687 -0.922 0.483 1.743 0.152 RESID 48 (V): -2.873 0.211 -0.886 -0.260 -0.052 -0.990 RESID 49 (N): 4.178 -0.865 0.303 -1.724 -2.739 -0.184 RESID 50 (T): -0.427 -0.510 -0.049 -0.300 1.214 -0.856 RESID 51 (S): -5.610 0.101 0.091 -1.341 -0.119 -1.388 RESID 52 (D): -0.342 0.045 0.386 -0.122 -0.227 0.753 RESID 53 (R): -1.038 -0.116 0.202 -0.853 -2.284 -0.411 RESID 54 (G): 2.996 ----- 5.507 0.345 ----- -0.723 RESID 55 (W): -0.181 0.215 1.742 0.546 0.354 0.000 RESID 56 (T): -2.546 0.020 0.645 0.260 2.595 0.465 RESID 57 (D): -0.674 0.061 -0.790 0.933 -0.355 0.022 RESID 58 (E): -1.028 -0.064 -0.114 -1.180 1.124 0.034 RESID 59 (C): -0.636 0.228 -0.880 0.963 3.884 -0.159 RESID 60 (I): 0.101 0.408 -0.932 0.462 0.573 0.747 RESID 61 (G): -4.562 ----- -1.413 -0.069 ----- -0.141 RESID 62 (E): -3.599 -0.110 0.256 0.239 1.056 0.324 RESID 63 (P): ----- 0.421 2.390 -1.494 -0.175 ----- RESID 64 (M): 0.152 0.463 1.478 0.490 3.158 0.467 RESID 65 (P): ----- 0.405 -0.719 0.100 0.959 ----- RESID 66 (S): -3.166 0.168 -0.619 -1.450 0.296 -0.218 RESID 67 (V): -0.817 -0.289 -0.063 1.056 -0.060 0.113 RESID 68 (K): -0.419 -0.502 -0.287 0.440 0.471 -0.333 RESID 69 (K): -2.702 -0.197 1.251 0.610 0.885 -0.137 RESID 70 (A): -0.695 -0.034 1.802 0.510 1.981 0.193 RESID 71 (K): 2.257 -0.413 -0.972 0.782 0.106 0.633 RESID 72 (D): 0.857 -0.105 -1.340 0.541 -0.614 0.006 RESID 73 (S): -4.014 0.074 0.579 1.907 -2.114 -0.180 RESID 74 (A): -3.278 -0.047 -1.204 0.497 -0.446 -0.284 RESID 75 (A): -3.673 -0.156 -0.006 0.339 0.473 -0.080 RESID 76 (V): -2.453 -0.161 0.421 1.328 0.312 -0.027 RESID 77 (L): 0.887 0.090 0.470 0.243 0.321 -0.131 RESID 78 (L): 0.008 0.392 0.036 -0.419 -0.660 -0.472 RESID 79 (L): 1.407 -0.152 -0.532 0.019 0.536 0.060 RESID 80 (E): -0.226 -0.004 1.094 0.349 -0.160 0.016 RESID 81 (L): 1.074 -0.085 1.379 1.214 -0.128 0.441 RESID 82 (L): -1.256 0.057 -0.410 0.076 0.124 -0.132 RESID 83 (N): 0.390 0.080 0.377 0.562 0.225 0.172 RESID 84 (K): 4.615 0.327 1.176 -0.804 0.688 -0.410 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 62 Average Difference: 0.165 +/- 2.767 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 74 Average Difference: 0.012 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.313 ppm Count: 69 Average Difference: 0.009 +/- 1.322 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 69 Average Difference: -0.046 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 64 Average Difference: -0.295 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 62 Average Difference: -0.053 +/- 0.530 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 16 (D): N 119.381 119.381 121.889 -2.508 RESID 16 (D): HA 4.340 4.340 4.527 -0.187 RESID 16 (D): C 178.935 178.935 178.094 0.841 RESID 16 (D): CA 57.708 57.708 56.834 0.874 RESID 16 (D): CB 40.681 40.681 40.739 -0.058 RESID 16 (D): H 8.320 8.320 8.482 -0.162 RESID 17 (I): N 121.475 121.475 119.368 2.107 RESID 17 (I): HA 3.546 3.546 3.851 -0.305 RESID 17 (I): C 177.116 177.116 177.811 -0.695 RESID 17 (I): CA 65.233 65.233 64.513 0.720 RESID 17 (I): CB 37.701 37.701 37.580 0.121 RESID 17 (I): H 7.793 7.793 8.220 -0.427 RESID 18 (C): N 117.506 117.506 118.559 -1.053 RESID 18 (C): HA 3.942 3.942 4.443 -0.501 RESID 18 (C): C 176.671 176.671 176.743 -0.072 RESID 18 (C): CA 64.624 64.624 61.595 3.029 RESID 18 (C): CB 25.965 25.965 26.897 -0.932 RESID 18 (C): H 7.823 7.823 7.746 0.077 RESID 19 (L): N 118.832 118.832 122.970 -4.138 RESID 19 (L): HA 4.096 4.096 4.109 -0.013 RESID 19 (L): C 180.698 180.698 179.187 1.511 RESID 19 (L): CA 57.937 57.937 57.891 0.046 RESID 19 (L): CB 42.066 42.066 41.831 0.235 RESID 19 (L): H 8.101 8.101 8.509 -0.408 RESID 20 (R): N 119.443 119.443 119.914 -0.471 RESID 20 (R): HA 3.934 3.934 3.949 -0.015 RESID 20 (R): C 178.169 178.169 177.809 0.360 RESID 20 (R): CA 58.875 58.875 58.720 0.155 RESID 20 (R): CB 29.980 29.980 30.109 -0.129 RESID 20 (R): H 7.934 7.934 8.392 -0.458 RESID 21 (K): N 116.636 116.636 116.566 0.070 RESID 21 (K): HA 3.773 3.773 3.850 -0.077 RESID 21 (K): C 175.224 175.224 175.505 -0.281 RESID 21 (K): CA 55.078 55.078 55.121 -0.043 RESID 21 (K): CB 30.517 30.517 30.638 -0.121 RESID 21 (K): H 7.553 7.553 7.271 0.282 RESID 22 (N): N 114.898 114.898 115.166 -0.268 RESID 22 (N): HA 4.302 4.302 4.381 -0.079 RESID 22 (N): C 174.073 174.073 174.294 -0.221 RESID 22 (N): CA 54.433 54.433 54.396 0.037 RESID 22 (N): CB 37.017 37.017 37.327 -0.310 RESID 22 (N): H 7.640 7.640 7.616 0.024 RESID 23 (W): N 120.563 120.563 120.014 0.549 RESID 23 (W): HA 5.241 5.241 5.156 0.085 RESID 23 (W): C 173.601 173.601 175.031 -1.430 RESID 23 (W): CA 51.820 51.820 54.343 -2.523 RESID 23 (W): CB 29.574 29.574 28.465 1.109 RESID 23 (W): H 8.692 8.692 7.630 1.062 RESID 24 (P): HA 4.459 4.459 4.534 -0.075 RESID 24 (P): C 175.391 175.391 176.444 -1.053 RESID 24 (P): CA 62.098 62.098 62.316 -0.218 RESID 24 (P): CB 31.582 31.582 32.731 -1.149 RESID 25 (M): N 116.562 116.562 117.422 -0.860 RESID 25 (M): HA 4.751 4.751 4.772 -0.021 RESID 25 (M): C 175.240 175.240 175.208 0.032 RESID 25 (M): CA 53.800 53.800 53.164 0.636 RESID 25 (M): CB 30.695 30.695 31.034 -0.339 RESID 25 (M): H 8.201 8.201 8.362 -0.161 RESID 26 (P): HA 4.324 4.324 4.687 -0.363 RESID 26 (P): C 174.890 174.890 176.131 -1.241 RESID 26 (P): CA 63.481 63.481 62.654 0.827 RESID 26 (P): CB 32.725 32.725 32.701 0.024 RESID 27 (S): N 116.608 116.608 115.264 1.344 RESID 27 (S): HA 4.781 4.781 4.768 0.013 RESID 27 (S): C 173.365 173.365 173.502 -0.137 RESID 27 (S): CA 57.219 57.219 58.112 -0.893 RESID 27 (S): CB 64.227 64.227 64.110 0.117 RESID 27 (S): H 8.555 8.555 8.610 -0.055 RESID 28 (Y): N 125.256 125.256 123.662 1.594 RESID 28 (Y): HA 5.621 5.621 5.080 0.541 RESID 28 (Y): C 176.175 176.175 174.585 1.590 RESID 28 (Y): CA 57.563 57.563 57.932 -0.369 RESID 28 (Y): CB 41.861 41.861 40.966 0.895 RESID 28 (Y): H 8.939 8.939 8.632 0.307 RESID 29 (R): N 120.540 120.540 125.684 -5.144 RESID 29 (R): HA 4.542 4.542 4.642 -0.100 RESID 29 (R): C 173.134 173.134 174.389 -1.255 RESID 29 (R): CA 54.820 54.820 55.282 -0.462 RESID 29 (R): CB 34.721 34.721 34.141 0.580 RESID 29 (R): H 9.159 9.159 9.303 -0.144 RESID 30 (C): HA 2.897 2.897 4.672 -1.775 RESID 30 (C): C 174.180 174.180 175.742 -1.562 RESID 30 (C): CA 58.719 58.719 58.915 -0.196 RESID 30 (C): CB 26.106 26.106 28.214 -2.108 RESID 31 (V): N 132.259 132.259 121.222 11.037 RESID 31 (V): HA 3.651 3.651 4.202 -0.551 RESID 31 (V): C 175.711 175.711 175.757 -0.046 RESID 31 (V): CA 64.086 64.086 63.622 0.464 RESID 31 (V): CB 32.512 32.512 32.242 0.270 RESID 31 (V): H 8.659 8.659 8.533 0.126 RESID 32 (K): N 118.630 118.630 121.806 -3.176 RESID 32 (K): HA 4.360 4.360 4.603 -0.243 RESID 32 (K): C 173.015 173.015 174.354 -1.339 RESID 32 (K): CA 56.402 56.402 56.019 0.383 RESID 32 (K): CB 36.004 36.004 34.806 1.198 RESID 32 (K): H 7.673 7.673 8.139 -0.466 RESID 33 (E): N 125.800 125.800 126.334 -0.534 RESID 33 (E): HA 4.853 4.853 4.833 0.020 RESID 33 (E): C 175.060 175.060 175.652 -0.592 RESID 33 (E): CA 54.564 54.564 55.906 -1.342 RESID 33 (E): CB 32.137 32.137 32.990 -0.853 RESID 33 (E): H 8.431 8.431 8.672 -0.241 RESID 34 (G): N 111.079 111.079 113.366 -2.287 RESID 34 (G): C 172.318 172.318 173.087 -0.769 RESID 34 (G): CA 44.641 44.641 44.923 -0.282 RESID 34 (G): H 8.345 8.345 8.205 0.140 RESID 35 (G): N 107.395 107.395 107.509 -0.114 RESID 35 (G): C 171.757 171.757 172.905 -1.148 RESID 35 (G): CA 43.737 43.737 44.840 -1.103 RESID 35 (G): H 8.184 8.184 7.943 0.241 RESID 36 (P): HA 4.476 4.476 4.275 0.201 RESID 36 (P): C 177.171 177.171 176.365 0.806 RESID 36 (P): CA 62.263 62.263 64.419 -2.156 RESID 36 (P): CB 32.261 32.261 32.058 0.203 RESID 37 (A): N 120.595 120.595 115.242 5.353 RESID 37 (A): HA 3.823 3.823 4.241 -0.418 RESID 37 (A): C 178.547 178.547 176.886 1.661 RESID 37 (A): CA 55.493 55.493 52.188 3.305 RESID 37 (A): CB 18.551 18.551 18.980 -0.429 RESID 37 (A): H 8.580 8.580 7.492 1.088 RESID 38 (H): HA 4.615 4.615 4.574 0.041 RESID 38 (H): C 174.890 174.890 174.206 0.684 RESID 38 (H): CA 55.861 55.861 56.242 -0.381 RESID 38 (H): CB 30.360 30.360 29.177 1.183 RESID 39 (A): N 128.271 128.271 122.732 5.539 RESID 39 (A): HA 4.474 4.474 4.463 0.011 RESID 39 (A): C 174.351 174.351 176.917 -2.566 RESID 39 (A): CA 51.316 51.316 51.444 -0.128 RESID 39 (A): CB 18.111 18.111 19.648 -1.537 RESID 39 (A): H 7.697 7.697 7.638 0.059 RESID 40 (K): N 121.927 121.927 119.505 2.422 RESID 40 (K): HA 4.118 4.118 4.117 0.001 RESID 40 (K): C 177.551 177.551 174.891 2.660 RESID 40 (K): CA 56.144 56.144 54.635 1.509 RESID 40 (K): CB 33.072 33.072 32.299 0.773 RESID 40 (K): H 7.990 7.990 8.011 -0.021 RESID 41 (R): N 119.572 119.572 117.916 1.656 RESID 41 (R): HA 4.638 4.638 4.152 0.486 RESID 41 (R): C 174.770 174.770 175.292 -0.522 RESID 41 (R): CA 53.478 53.478 55.236 -1.758 RESID 41 (R): CB 33.390 33.390 30.397 2.993 RESID 41 (R): H 8.296 8.296 7.372 0.924 RESID 42 (F): N 120.381 120.381 123.901 -3.520 RESID 42 (F): HA 5.047 5.047 5.361 -0.314 RESID 42 (F): C 174.407 174.407 175.833 -1.426 RESID 42 (F): CA 57.026 57.026 55.659 1.367 RESID 42 (F): CB 43.129 43.129 41.028 2.101 RESID 42 (F): H 9.339 9.339 8.864 0.475 RESID 43 (T): N 117.999 117.999 118.633 -0.634 RESID 43 (T): HA 4.704 4.704 4.825 -0.121 RESID 43 (T): C 173.713 173.713 172.853 0.860 RESID 43 (T): CA 62.117 62.117 61.541 0.576 RESID 43 (T): CB 70.104 70.104 71.022 -0.918 RESID 43 (T): H 8.949 8.949 9.197 -0.248 RESID 44 (F): N 129.592 129.592 126.336 3.256 RESID 44 (F): HA 5.395 5.395 4.985 0.410 RESID 44 (F): C 173.221 173.221 172.794 0.427 RESID 44 (F): CA 56.423 56.423 56.245 0.178 RESID 44 (F): CB 43.917 43.917 42.528 1.389 RESID 44 (F): H 10.048 10.048 8.780 1.268 RESID 45 (G): N 105.921 105.921 109.568 -3.647 RESID 45 (G): C 172.774 172.774 171.983 0.791 RESID 45 (G): CA 43.538 43.538 43.367 0.171 RESID 45 (G): H 9.290 9.290 7.925 1.365 RESID 46 (V): N 121.311 121.311 121.347 -0.036 RESID 46 (V): HA 5.350 5.350 4.708 0.642 RESID 46 (V): C 171.140 171.140 174.884 -3.744 RESID 46 (V): CA 58.832 58.832 59.160 -0.328 RESID 46 (V): CB 36.387 36.387 34.137 2.250 RESID 46 (V): H 8.906 8.906 7.974 0.932 RESID 47 (R): N 122.102 122.102 119.793 2.309 RESID 47 (R): HA 4.571 4.571 5.050 -0.479 RESID 47 (R): C 173.683 173.683 174.248 -0.565 RESID 47 (R): CA 54.958 54.958 54.815 0.143 RESID 47 (R): CB 35.716 35.716 34.024 1.692 RESID 47 (R): H 8.008 8.008 7.890 0.118 RESID 48 (V): N 117.391 117.391 119.935 -2.544 RESID 48 (V): HA 4.787 4.787 4.555 0.232 RESID 48 (V): C 172.777 172.777 173.654 -0.877 RESID 48 (V): CA 59.970 59.970 59.756 0.214 RESID 48 (V): CB 36.312 36.312 35.952 0.360 RESID 48 (V): H 8.103 8.103 8.968 -0.865 RESID 49 (N): N 127.065 127.065 121.552 5.513 RESID 49 (N): HA 3.536 3.536 4.435 -0.899 RESID 49 (N): C 174.221 174.221 174.185 0.036 RESID 49 (N): CA 50.607 50.607 51.794 -1.187 RESID 49 (N): CB 34.742 34.742 38.032 -3.290 RESID 49 (N): H 8.543 8.543 8.692 -0.149 RESID 50 (T): N 114.402 114.402 116.476 -2.074 RESID 50 (T): HA 2.159 2.159 2.890 -0.731 RESID 50 (T): C 175.168 175.168 175.595 -0.427 RESID 50 (T): CA 61.126 61.126 61.731 -0.605 RESID 50 (T): CB 69.987 69.987 68.858 1.129 RESID 50 (T): H 6.801 6.801 7.882 -1.081 RESID 51 (S): N 114.587 114.587 120.510 -5.923 RESID 51 (S): HA 4.105 4.105 4.001 0.104 RESID 51 (S): C 174.760 174.760 175.090 -0.330 RESID 51 (S): CA 59.958 59.958 61.740 -1.782 RESID 51 (S): CB 63.115 63.115 63.174 -0.059 RESID 51 (S): H 6.797 6.797 8.449 -1.652 RESID 52 (D): N 117.329 117.329 117.457 -0.128 RESID 52 (D): HA 4.589 4.589 4.604 -0.015 RESID 52 (D): C 177.236 177.236 176.385 0.851 RESID 52 (D): CA 54.550 54.550 54.715 -0.165 RESID 52 (D): CB 40.606 40.606 40.638 -0.032 RESID 52 (D): H 8.784 8.784 8.411 0.373 RESID 53 (R): N 118.330 118.330 118.741 -0.411 RESID 53 (R): HA 4.496 4.496 4.481 0.015 RESID 53 (R): C 176.062 176.062 176.243 -0.181 RESID 53 (R): CA 55.050 55.050 56.084 -1.034 RESID 53 (R): CB 31.441 31.441 33.310 -1.869 RESID 53 (R): H 7.666 7.666 8.101 -0.435 RESID 54 (G): N 110.510 110.510 107.096 3.414 RESID 54 (G): C 177.680 177.680 172.641 5.039 RESID 54 (G): CA 44.677 44.677 44.185 0.492 RESID 54 (G): H 7.248 7.248 7.866 -0.618 RESID 55 (W): N 123.328 123.328 123.460 -0.132 RESID 55 (W): HA 4.919 4.919 4.780 0.139 RESID 55 (W): C 178.873 178.873 177.579 1.294 RESID 55 (W): CA 58.117 58.117 57.355 0.762 RESID 55 (W): CB 29.774 29.774 29.323 0.451 RESID 55 (W): H 8.289 8.289 8.320 -0.031 RESID 56 (T): N 114.627 114.627 116.552 -1.925 RESID 56 (T): HA 4.329 4.329 4.280 0.049 RESID 56 (T): C 175.261 175.261 174.213 1.048 RESID 56 (T): CA 61.698 61.698 61.498 0.200 RESID 56 (T): CB 72.359 72.359 70.230 2.129 RESID 56 (T): H 8.972 8.972 8.353 0.619 RESID 57 (D): N 120.151 120.151 120.812 -0.661 RESID 57 (D): HA 4.445 4.445 4.553 -0.108 RESID 57 (D): C 175.710 175.710 175.982 -0.272 RESID 57 (D): CA 55.377 55.377 55.382 -0.005 RESID 57 (D): CB 40.872 40.872 41.178 -0.306 RESID 57 (D): H 8.379 8.379 8.366 0.013 RESID 58 (E): N 122.449 122.449 123.890 -1.441 RESID 58 (E): HA 4.465 4.465 4.447 0.018 RESID 58 (E): C 176.412 176.412 176.776 -0.364 RESID 58 (E): CA 55.471 55.471 56.906 -1.435 RESID 58 (E): CB 31.058 31.058 29.980 1.078 RESID 58 (E): H 8.581 8.581 8.574 0.007 RESID 59 (C): N 126.725 126.725 128.036 -1.311 RESID 59 (C): HA 4.695 4.695 4.522 0.173 RESID 59 (C): C 173.364 173.364 174.090 -0.726 RESID 59 (C): CA 58.920 58.920 57.438 1.482 RESID 59 (C): CB 29.684 29.684 26.076 3.608 RESID 59 (C): H 8.671 8.671 8.886 -0.215 RESID 60 (I): N 126.614 126.614 126.621 -0.007 RESID 60 (I): HA 4.693 4.693 4.276 0.417 RESID 60 (I): C 176.175 176.175 176.761 -0.586 RESID 60 (I): CA 60.776 60.776 60.233 0.542 RESID 60 (I): CB 38.346 38.346 37.264 1.083 RESID 60 (I): H 8.735 8.735 7.996 0.739 RESID 61 (G): N 112.366 112.366 116.884 -4.518 RESID 61 (G): C 171.844 171.844 173.436 -1.592 RESID 61 (G): CA 44.283 44.283 44.289 -0.006 RESID 61 (G): H 8.610 8.610 8.873 -0.263 RESID 62 (E): N 115.030 115.030 119.916 -4.886 RESID 62 (E): HA 4.545 4.545 4.597 -0.052 RESID 62 (E): C 174.927 174.927 174.881 0.046 RESID 62 (E): CA 53.882 53.882 54.407 -0.525 RESID 62 (E): CB 30.349 30.349 30.359 -0.010 RESID 62 (E): H 8.214 8.214 8.103 0.111 RESID 63 (P): HA 4.864 4.864 4.624 0.240 RESID 63 (P): C 178.286 178.286 176.144 2.142 RESID 63 (P): CA 62.260 62.260 63.371 -1.111 RESID 63 (P): CB 31.267 31.267 31.751 -0.484 RESID 64 (M): N 123.505 123.505 125.108 -1.603 RESID 64 (M): HA 5.530 5.530 4.971 0.559 RESID 64 (M): C 176.337 176.337 175.018 1.319 RESID 64 (M): CA 51.674 51.674 51.523 0.151 RESID 64 (M): CB 37.597 37.597 33.714 3.883 RESID 64 (M): H 9.267 9.267 8.857 0.410 RESID 65 (P): HA 5.086 5.086 4.405 0.681 RESID 65 (P): C 174.862 174.862 175.949 -1.087 RESID 65 (P): CA 63.666 63.666 63.184 0.481 RESID 65 (P): CB 32.527 32.527 31.301 1.226 RESID 66 (S): N 109.598 109.598 112.212 -2.614 RESID 66 (S): HA 4.813 4.813 4.842 -0.029 RESID 66 (S): C 173.368 173.368 174.699 -1.331 RESID 66 (S): CA 55.463 55.463 56.509 -1.046 RESID 66 (S): CB 66.775 66.775 65.512 1.263 RESID 66 (S): H 7.165 7.165 7.323 -0.158 RESID 67 (V): N 124.347 124.347 126.403 -2.056 RESID 67 (V): HA 2.830 2.830 3.764 -0.934 RESID 67 (V): C 177.116 177.116 177.229 -0.113 RESID 67 (V): CA 66.829 66.829 64.708 2.121 RESID 67 (V): CB 31.324 31.324 31.179 0.145 RESID 67 (V): H 8.522 8.522 8.794 -0.272 RESID 68 (K): N 118.639 118.639 119.210 -0.571 RESID 68 (K): HA 3.469 3.469 4.128 -0.659 RESID 68 (K): C 178.286 178.286 178.388 -0.102 RESID 68 (K): CA 60.350 60.350 59.008 1.342 RESID 68 (K): CB 32.364 32.364 32.064 0.300 RESID 68 (K): H 8.098 8.098 7.658 0.440 RESID 69 (K): N 115.388 115.388 118.772 -3.384 RESID 69 (K): HA 4.094 4.094 4.355 -0.261 RESID 69 (K): C 179.694 179.694 178.568 1.126 RESID 69 (K): CA 58.828 58.828 58.388 0.440 RESID 69 (K): CB 32.839 32.839 32.117 0.722 RESID 69 (K): H 7.499 7.499 7.685 -0.186 RESID 70 (A): N 124.226 124.226 124.899 -0.673 RESID 70 (A): HA 4.149 4.149 4.198 -0.049 RESID 70 (A): C 181.217 181.217 179.420 1.797 RESID 70 (A): CA 55.716 55.716 55.305 0.411 RESID 70 (A): CB 20.510 20.510 18.540 1.970 RESID 70 (A): H 8.296 8.296 8.104 0.192 RESID 71 (K): N 120.522 120.522 118.005 2.517 RESID 71 (K): HA 3.643 3.643 4.058 -0.415 RESID 71 (K): C 177.937 177.937 178.838 -0.901 RESID 71 (K): CA 61.087 61.087 60.193 0.894 RESID 71 (K): CB 32.128 32.128 32.022 0.106 RESID 71 (K): H 8.385 8.385 7.569 0.816 RESID 72 (D): N 119.428 119.428 118.932 0.496 RESID 72 (D): HA 4.306 4.306 4.415 -0.109 RESID 72 (D): C 177.042 177.042 178.597 -1.555 RESID 72 (D): CA 58.140 58.140 57.395 0.745 RESID 72 (D): CB 40.125 40.125 40.797 -0.673 RESID 72 (D): H 8.029 8.029 7.782 0.247 RESID 73 (S): N 111.435 111.435 115.513 -4.078 RESID 73 (S): HA 4.243 4.243 4.130 0.113 RESID 73 (S): C 177.000 177.000 176.493 0.507 RESID 73 (S): CA 63.579 63.579 61.691 1.888 RESID 73 (S): CB 60.947 60.947 63.105 -2.158 RESID 73 (S): H 7.785 7.785 8.244 -0.459 RESID 74 (A): N 120.363 120.363 123.416 -3.053 RESID 74 (A): HA 3.963 3.963 3.996 -0.033 RESID 74 (A): C 178.170 178.170 179.391 -1.221 RESID 74 (A): CA 55.498 55.498 54.981 0.517 RESID 74 (A): CB 17.911 17.911 18.377 -0.466 RESID 74 (A): H 7.472 7.472 7.718 -0.246 RESID 75 (A): N 118.116 118.116 122.106 -3.990 RESID 75 (A): HA 3.948 3.948 4.075 -0.127 RESID 75 (A): C 179.341 179.341 179.623 -0.282 RESID 75 (A): CA 55.660 55.660 55.306 0.354 RESID 75 (A): CB 18.942 18.942 18.436 0.506 RESID 75 (A): H 8.653 8.653 8.598 0.055 RESID 76 (V): N 115.858 115.858 117.648 -1.790 RESID 76 (V): HA 3.656 3.656 3.657 -0.001 RESID 76 (V): C 178.051 178.051 178.050 0.001 RESID 76 (V): CA 66.651 66.651 66.382 0.269 RESID 76 (V): CB 31.847 31.847 31.751 0.096 RESID 76 (V): H 8.124 8.124 7.954 0.170 RESID 77 (L): N 119.881 119.881 118.706 1.175 RESID 77 (L): HA 4.189 4.189 4.172 0.017 RESID 77 (L): C 179.692 179.692 179.472 0.220 RESID 77 (L): CA 57.584 57.584 57.126 0.458 RESID 77 (L): CB 41.916 41.916 41.794 0.122 RESID 77 (L): H 7.038 7.038 7.213 -0.175 RESID 78 (L): N 122.083 122.083 121.961 0.122 RESID 78 (L): HA 4.528 4.528 4.132 0.396 RESID 78 (L): C 178.601 178.601 178.687 -0.086 RESID 78 (L): CA 57.458 57.458 57.826 -0.368 RESID 78 (L): CB 41.254 41.254 41.956 -0.702 RESID 78 (L): H 7.694 7.694 8.217 -0.523 RESID 79 (L): N 120.548 120.548 118.389 2.159 RESID 79 (L): HA 3.864 3.864 4.051 -0.187 RESID 79 (L): C 178.861 178.861 178.986 -0.125 RESID 79 (L): CA 58.477 58.477 58.215 0.262 RESID 79 (L): CB 41.618 41.618 41.412 0.206 RESID 79 (L): H 8.671 8.671 8.468 0.203 RESID 80 (E): N 117.398 117.398 117.600 -0.202 RESID 80 (E): HA 4.059 4.059 4.090 -0.031 RESID 80 (E): C 178.957 178.957 177.496 1.461 RESID 80 (E): CA 59.336 59.336 58.704 0.632 RESID 80 (E): CB 29.381 29.381 29.610 -0.229 RESID 80 (E): H 7.613 7.613 7.429 0.184 RESID 81 (L): N 120.633 120.633 119.360 1.273 RESID 81 (L): HA 4.160 4.160 4.068 0.092 RESID 81 (L): C 180.162 180.162 178.574 1.588 RESID 81 (L): CA 58.113 58.113 57.125 0.988 RESID 81 (L): CB 42.057 42.057 42.417 -0.360 RESID 81 (L): H 7.656 7.656 7.371 0.285 RESID 82 (L): N 118.949 118.949 117.997 0.952 RESID 82 (L): HA 4.163 4.163 4.201 -0.038 RESID 82 (L): C 178.289 178.289 178.461 -0.172 RESID 82 (L): CA 57.855 57.855 57.277 0.578 RESID 82 (L): CB 42.018 42.018 41.860 0.158 RESID 82 (L): H 8.583 8.583 8.336 0.247 RESID 83 (N): N 116.570 116.570 115.131 1.439 RESID 83 (N): HA 4.729 4.729 4.734 -0.005 RESID 83 (N): C 174.784 174.784 174.713 0.071 RESID 83 (N): CA 53.739 53.739 53.404 0.334 RESID 83 (N): CB 39.148 39.148 39.249 -0.101 RESID 83 (N): H 7.920 7.920 7.628 0.292 RESID 84 (K): N 120.363 120.363 117.591 2.772 RESID 84 (K): HA 4.404 4.404 4.132 0.272 RESID 84 (K): C 175.910 175.910 174.349 1.561 RESID 84 (K): CA 56.836 56.836 57.239 -0.403 RESID 84 (K): CB 32.999 32.999 32.193 0.806 RESID 84 (K): H 7.593 7.593 8.125 -0.532 N HA C CA CB H RESID 17 (I): 2.107 -0.305 -0.695 0.720 0.121 -0.427 RESID 18 (C): -1.053 -0.501 -0.072 3.029 -0.932 0.077 RESID 19 (L): -4.138 -0.013 1.511 0.046 0.235 -0.408 RESID 20 (R): -0.471 -0.015 0.360 0.155 -0.129 -0.458 RESID 21 (K): 0.070 -0.077 -0.281 -0.043 -0.121 0.282 RESID 22 (N): -0.268 -0.079 -0.221 0.037 -0.310 0.024 RESID 23 (W): 0.549 0.085 -1.430 -2.523 1.109 1.062 RESID 24 (P): ----- -0.075 -1.053 -0.218 -1.149 ----- RESID 25 (M): -0.860 -0.021 0.032 0.636 -0.339 -0.161 RESID 26 (P): ----- -0.363 -1.241 0.827 0.024 ----- RESID 27 (S): 1.344 0.013 -0.137 -0.893 0.117 -0.055 RESID 28 (Y): 1.594 0.541 1.590 -0.369 0.895 0.307 RESID 29 (R): -5.144 -0.100 -1.255 -0.462 0.580 -0.144 RESID 30 (C): ----- -1.775 -1.562 -0.196 -2.108 ----- RESID 31 (V): 11.037 -0.551 -0.046 0.464 0.270 0.126 RESID 32 (K): -3.176 -0.243 -1.339 0.383 1.198 -0.466 RESID 33 (E): -0.534 0.020 -0.592 -1.342 -0.853 -0.241 RESID 34 (G): -2.287 ----- -0.769 -0.282 ----- 0.140 RESID 35 (G): -0.114 ----- -1.148 -1.103 ----- 0.241 RESID 36 (P): ----- 0.201 0.806 -2.156 0.203 ----- RESID 37 (A): 5.353 -0.418 1.661 3.305 -0.429 1.088 RESID 38 (H): ----- 0.041 0.684 -0.381 1.183 ----- RESID 39 (A): 5.539 0.011 -2.566 -0.128 -1.537 0.059 RESID 40 (K): 2.422 0.001 2.660 1.509 0.773 -0.021 RESID 41 (R): 1.656 0.486 -0.522 -1.758 2.993 0.924 RESID 42 (F): -3.520 -0.314 -1.426 1.367 2.101 0.475 RESID 43 (T): -0.634 -0.121 0.860 0.576 -0.918 -0.248 RESID 44 (F): 3.256 0.410 0.427 0.178 1.389 1.268 RESID 45 (G): -3.647 ----- 0.791 0.171 ----- 1.365 RESID 46 (V): -0.036 0.642 -3.744 -0.328 2.250 0.932 RESID 47 (R): 2.309 -0.479 -0.565 0.143 1.692 0.118 RESID 48 (V): -2.544 0.232 -0.877 0.214 0.360 -0.865 RESID 49 (N): 5.513 -0.899 0.036 -1.187 -3.290 -0.149 RESID 50 (T): -2.074 -0.731 -0.427 -0.605 1.129 -1.081 RESID 51 (S): -5.923 0.104 -0.330 -1.782 -0.059 -1.652 RESID 52 (D): -0.128 -0.015 0.851 -0.165 -0.032 0.373 RESID 53 (R): -0.411 0.015 -0.181 -1.034 -1.869 -0.435 RESID 54 (G): 3.414 ----- 5.039 0.492 ----- -0.618 RESID 55 (W): -0.132 0.139 1.294 0.762 0.451 -0.031 RESID 56 (T): -1.925 0.049 1.048 0.200 2.129 0.619 RESID 57 (D): -0.661 -0.108 -0.272 -0.005 -0.306 0.013 RESID 58 (E): -1.441 0.018 -0.364 -1.435 1.078 0.007 RESID 59 (C): -1.311 0.173 -0.726 1.482 3.608 -0.215 RESID 60 (I): -0.007 0.417 -0.586 0.542 1.083 0.739 RESID 61 (G): -4.518 ----- -1.592 -0.006 ----- -0.263 RESID 62 (E): -4.886 -0.052 0.046 -0.525 -0.010 0.111 RESID 63 (P): ----- 0.240 2.142 -1.111 -0.484 ----- RESID 64 (M): -1.603 0.559 1.319 0.151 3.883 0.410 RESID 65 (P): ----- 0.681 -1.087 0.481 1.226 ----- RESID 66 (S): -2.614 -0.029 -1.331 -1.046 1.263 -0.158 RESID 67 (V): -2.056 -0.934 -0.113 2.121 0.145 -0.272 RESID 68 (K): -0.571 -0.659 -0.102 1.342 0.300 0.440 RESID 69 (K): -3.384 -0.261 1.126 0.440 0.722 -0.186 RESID 70 (A): -0.673 -0.049 1.797 0.411 1.970 0.192 RESID 71 (K): 2.517 -0.415 -0.901 0.894 0.106 0.816 RESID 72 (D): 0.496 -0.109 -1.555 0.745 -0.673 0.247 RESID 73 (S): -4.078 0.113 0.507 1.888 -2.158 -0.459 RESID 74 (A): -3.053 -0.033 -1.221 0.517 -0.466 -0.246 RESID 75 (A): -3.990 -0.127 -0.282 0.354 0.506 0.055 RESID 76 (V): -1.790 -0.001 0.001 0.269 0.096 0.170 RESID 77 (L): 1.175 0.017 0.220 0.458 0.122 -0.175 RESID 78 (L): 0.122 0.396 -0.086 -0.368 -0.702 -0.523 RESID 79 (L): 2.159 -0.187 -0.125 0.262 0.206 0.203 RESID 80 (E): -0.202 -0.031 1.461 0.632 -0.229 0.184 RESID 81 (L): 1.273 0.092 1.588 0.988 -0.360 0.285 RESID 82 (L): 0.952 -0.038 -0.172 0.578 0.158 0.247 RESID 83 (N): 1.439 -0.005 0.071 0.334 -0.101 0.292 RESID 84 (K): 2.772 0.272 1.561 -0.403 0.806 -0.532 DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 62 Average Difference: 0.311 +/- 2.972 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 74 Average Difference: 0.040 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 1.288 ppm Count: 69 Average Difference: 0.010 +/- 1.297 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 69 Average Difference: -0.132 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 64 Average Difference: -0.295 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 62 Average Difference: -0.052 +/- 0.539 ppm