For BMRB entry 26649: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 117.654 -1.310 RESID 2 (S): HA 4.543 4.543 4.812 -0.269 RESID 2 (S): C 174.500 174.500 173.363 1.137 RESID 2 (S): CA 61.592 61.592 58.075 3.517 RESID 2 (S): CB 68.657 68.657 64.029 4.628 RESID 2 (S): H 8.756 8.756 8.906 -0.150 RESID 3 (K): N 123.531 123.531 120.388 3.143 RESID 3 (K): HA 4.325 4.325 4.391 -0.066 RESID 3 (K): C 176.570 176.570 174.832 1.738 RESID 3 (K): CA 59.818 59.818 56.399 3.419 RESID 3 (K): CB 37.493 37.493 33.321 4.172 RESID 3 (K): H 8.582 8.582 8.394 0.188 RESID 4 (E): N 121.085 121.085 122.138 -1.053 RESID 4 (E): HA 4.342 4.342 4.165 0.177 RESID 4 (E): C 176.071 176.071 176.476 -0.405 RESID 4 (E): CA 59.923 59.923 57.580 2.344 RESID 4 (E): CB 34.420 34.420 29.059 5.361 RESID 4 (E): H 8.488 8.488 8.177 0.311 RESID 5 (D): N 120.965 120.965 124.227 -3.262 RESID 5 (D): HA 4.654 4.654 4.791 -0.137 RESID 5 (D): C 175.760 175.760 175.137 0.623 RESID 5 (D): CA 57.262 57.262 52.903 4.359 RESID 5 (D): CB 45.605 45.605 41.837 3.768 RESID 5 (D): H 8.235 8.235 8.112 0.123 RESID 6 (S): N 114.678 114.678 115.132 -0.454 RESID 6 (S): HA 4.783 4.783 4.617 0.166 RESID 6 (S): C 173.417 173.417 173.781 -0.364 RESID 6 (S): CA 62.802 62.802 57.603 5.199 RESID 6 (S): CB 69.115 69.115 64.498 4.617 RESID 6 (S): H 8.018 8.018 8.321 -0.303 RESID 7 (F): N 119.686 119.686 120.305 -0.619 RESID 7 (F): HA 4.861 4.861 4.897 -0.036 RESID 7 (F): C 173.245 173.245 172.979 0.266 RESID 7 (F): CA 58.422 58.422 56.359 2.063 RESID 7 (F): CB 44.730 44.730 40.552 4.178 RESID 7 (F): H 8.612 8.612 7.829 0.783 RESID 8 (E): N 119.627 119.627 120.174 -0.547 RESID 8 (E): HA 5.395 5.395 5.040 0.355 RESID 8 (E): C 176.059 176.059 175.804 0.255 RESID 8 (E): CA 56.352 56.352 55.783 0.569 RESID 8 (E): CB 37.409 37.409 31.166 6.243 RESID 8 (E): H 8.362 8.362 8.553 -0.191 RESID 9 (M): N 121.547 121.547 121.193 0.354 RESID 9 (M): HA 4.796 4.796 4.710 0.086 RESID 9 (M): C 174.247 174.247 174.146 0.101 RESID 9 (M): CA 57.733 57.733 55.115 2.618 RESID 9 (M): CB 42.776 42.776 36.783 5.993 RESID 9 (M): H 8.895 8.895 8.993 -0.098 RESID 10 (E): N 122.112 122.112 124.397 -2.285 RESID 10 (E): HA 4.988 4.988 5.119 -0.131 RESID 10 (E): C 176.016 176.016 176.542 -0.526 RESID 10 (E): CA 56.685 56.685 56.542 0.143 RESID 10 (E): CB 35.792 35.792 30.652 5.140 RESID 10 (E): H 8.820 8.820 8.677 0.143 RESID 11 (G): N 106.766 106.766 110.320 -3.554 RESID 11 (G): C 171.420 171.420 172.647 -1.227 RESID 11 (G): CA 48.108 48.108 45.253 2.855 RESID 11 (G): H 8.771 8.771 8.929 -0.158 RESID 12 (T): N 116.018 116.018 114.906 1.112 RESID 12 (T): HA 5.118 5.118 5.134 -0.016 RESID 12 (T): C 174.240 174.240 173.556 0.684 RESID 12 (T): CA 64.101 64.101 60.552 3.549 RESID 12 (T): CB 74.309 74.309 72.286 2.023 RESID 12 (T): H 8.434 8.434 8.135 0.299 RESID 13 (V): N 127.555 127.555 125.166 2.389 RESID 13 (V): HA 4.019 4.019 4.419 -0.400 RESID 13 (V): C 176.464 176.464 174.495 1.969 RESID 13 (V): CA 67.667 67.667 62.367 5.300 RESID 13 (V): CB 36.001 36.001 31.877 4.124 RESID 13 (V): H 9.177 9.177 8.282 0.895 RESID 14 (V): N 124.300 124.300 125.076 -0.776 RESID 14 (V): HA 4.659 4.659 4.767 -0.108 RESID 14 (V): C 175.424 175.424 174.663 0.761 RESID 14 (V): CA 64.017 64.017 61.137 2.880 RESID 14 (V): CB 37.769 37.769 32.512 5.257 RESID 14 (V): H 9.240 9.240 8.059 1.181 RESID 15 (D): N 117.873 117.873 122.650 -4.777 RESID 15 (D): HA 5.000 5.000 4.668 0.332 RESID 15 (D): C 175.239 175.239 174.432 0.807 RESID 15 (D): CA 56.485 56.485 54.578 1.907 RESID 15 (D): CB 47.198 47.198 43.184 4.014 RESID 15 (D): H 7.912 7.912 8.077 -0.165 RESID 16 (T): N 115.850 115.850 118.199 -2.349 RESID 16 (T): HA 4.415 4.415 4.647 -0.232 RESID 16 (T): C 172.752 172.752 173.626 -0.874 RESID 16 (T): CA 64.002 64.002 60.988 3.014 RESID 16 (T): CB 73.042 73.042 68.889 4.153 RESID 16 (T): H 8.666 8.666 8.415 0.251 RESID 17 (L): N 124.937 124.937 128.456 -3.519 RESID 17 (L): HA 4.697 4.697 4.713 -0.016 RESID 17 (L): CA 53.254 53.254 52.112 1.142 RESID 17 (L): CB 43.502 43.502 42.126 1.376 RESID 17 (L): H 7.894 7.894 7.812 0.082 RESID 18 (P): HA 4.372 4.372 4.564 -0.192 RESID 18 (P): C 175.846 175.846 176.515 -0.669 RESID 18 (P): CA 65.227 65.227 62.398 2.829 RESID 18 (P): CB 36.953 36.953 32.403 4.550 RESID 19 (N): N 114.919 114.919 117.333 -2.414 RESID 19 (N): HA 4.345 4.345 4.453 -0.108 RESID 19 (N): C 175.137 175.137 173.864 1.273 RESID 19 (N): CA 56.781 56.781 53.574 3.207 RESID 19 (N): CB 41.332 41.332 38.044 3.288 RESID 19 (N): H 8.714 8.714 8.674 0.040 RESID 20 (T): N 110.616 110.616 107.868 2.748 RESID 20 (T): HA 3.881 3.881 3.749 0.132 RESID 20 (T): C 172.384 172.384 172.872 -0.488 RESID 20 (T): CA 65.985 65.985 63.589 2.396 RESID 20 (T): CB 70.012 70.012 66.947 3.065 RESID 20 (T): H 8.579 8.579 8.269 0.310 RESID 21 (M): N 115.910 115.910 116.409 -0.499 RESID 21 (M): HA 5.074 5.074 4.798 0.276 RESID 21 (M): C 175.080 175.080 173.552 1.528 RESID 21 (M): CA 54.347 54.347 54.519 -0.172 RESID 21 (M): CB 38.359 38.359 37.322 1.037 RESID 21 (M): H 6.314 6.314 6.940 -0.626 RESID 22 (F): N 115.989 115.989 116.039 -0.050 RESID 22 (F): HA 4.997 4.997 5.082 -0.085 RESID 22 (F): C 174.953 174.953 173.886 1.067 RESID 22 (F): CA 59.491 59.491 57.269 2.222 RESID 22 (F): CB 48.216 48.216 43.447 4.769 RESID 22 (F): H 8.744 8.744 9.062 -0.318 RESID 23 (R): N 122.523 122.523 121.636 0.887 RESID 23 (R): HA 5.236 5.236 4.852 0.384 RESID 23 (R): C 175.828 175.828 174.881 0.947 RESID 23 (R): CA 56.069 56.069 55.559 0.510 RESID 23 (R): CB 35.838 35.838 31.968 3.870 RESID 23 (R): H 8.661 8.661 8.213 0.448 RESID 24 (V): N 126.448 126.448 127.052 -0.604 RESID 24 (V): HA 4.684 4.684 4.855 -0.171 RESID 24 (V): C 173.637 173.637 174.902 -1.265 RESID 24 (V): CA 62.771 62.771 61.159 1.612 RESID 24 (V): CB 39.529 39.529 33.946 5.583 RESID 24 (V): H 9.342 9.342 9.259 0.083 RESID 25 (E): N 128.611 128.611 127.799 0.812 RESID 25 (E): HA 4.713 4.713 4.647 0.066 RESID 25 (E): C 176.160 176.160 175.657 0.503 RESID 25 (E): CA 56.381 56.381 56.057 0.324 RESID 25 (E): CB 35.171 35.171 31.096 4.075 RESID 25 (E): H 9.125 9.125 9.010 0.115 RESID 26 (L): N 129.185 129.185 124.818 4.367 RESID 26 (L): HA 4.829 4.829 4.745 0.084 RESID 26 (L): C 179.291 179.291 177.018 2.273 RESID 26 (L): CA 57.138 57.138 53.751 3.387 RESID 26 (L): CB 47.294 47.294 42.251 5.043 RESID 26 (L): H 9.305 9.305 8.725 0.580 RESID 27 (E): N 119.943 119.943 121.728 -1.785 RESID 27 (E): HA 4.138 4.138 3.950 0.188 RESID 27 (E): C 175.981 175.981 177.089 -1.108 RESID 27 (E): CA 60.345 60.345 58.830 1.515 RESID 27 (E): CB 34.022 34.022 29.233 4.789 RESID 27 (E): H 8.624 8.624 8.625 -0.001 RESID 28 (N): N 114.077 114.077 115.686 -1.609 RESID 28 (N): HA 4.636 4.636 4.629 0.007 RESID 28 (N): C 176.489 176.489 175.088 1.401 RESID 28 (N): CA 55.309 55.309 53.788 1.521 RESID 28 (N): CB 42.187 42.187 38.156 4.031 RESID 28 (N): H 7.268 7.268 8.125 -0.857 RESID 29 (G): N 108.202 108.202 104.332 3.870 RESID 29 (G): C 174.446 174.446 174.177 0.269 RESID 29 (G): CA 47.322 47.322 44.932 2.390 RESID 29 (G): H 8.367 8.367 7.801 0.566 RESID 30 (H): N 119.105 119.105 119.886 -0.781 RESID 30 (H): HA 4.715 4.715 4.995 -0.280 RESID 30 (H): C 173.468 173.468 173.285 0.183 RESID 30 (H): CA 58.053 58.053 55.276 2.777 RESID 30 (H): CB 33.709 33.709 33.550 0.159 RESID 30 (H): H 7.954 7.954 8.714 -0.760 RESID 31 (V): N 124.046 124.046 121.086 2.960 RESID 31 (V): HA 5.051 5.051 4.470 0.581 RESID 31 (V): C 176.209 176.209 173.733 2.476 RESID 31 (V): CA 62.570 62.570 61.009 1.561 RESID 31 (V): CB 35.054 35.054 34.629 0.425 RESID 31 (V): H 8.601 8.601 8.400 0.201 RESID 32 (V): N 120.179 120.179 124.756 -4.577 RESID 32 (V): HA 4.786 4.786 4.575 0.211 RESID 32 (V): C 175.124 175.124 174.468 0.656 RESID 32 (V): CA 59.863 59.863 60.345 -0.482 RESID 32 (V): CB 39.829 39.829 36.231 3.598 RESID 32 (V): H 8.966 8.966 9.233 -0.267 RESID 33 (T): N 118.645 118.645 118.841 -0.196 RESID 33 (T): HA 5.061 5.061 5.181 -0.120 RESID 33 (T): C 174.171 174.171 173.192 0.979 RESID 33 (T): CA 65.278 65.278 61.781 3.497 RESID 33 (T): CB 72.059 72.059 69.633 2.426 RESID 33 (T): H 8.235 8.235 8.177 0.058 RESID 34 (A): N 129.128 129.128 129.497 -0.369 RESID 34 (A): HA 5.572 5.572 5.499 0.073 RESID 34 (A): C 175.686 175.686 174.976 0.710 RESID 34 (A): CA 53.056 53.056 48.876 4.180 RESID 34 (A): CB 25.034 25.034 22.598 2.436 RESID 34 (A): H 9.777 9.777 8.654 1.123 RESID 35 (H): N 116.059 116.059 116.250 -0.191 RESID 35 (H): HA 5.511 5.511 5.122 0.389 RESID 35 (H): C 174.302 174.302 173.315 0.987 RESID 35 (H): CA 57.051 57.051 54.728 2.323 RESID 35 (H): CB 36.686 36.686 33.944 2.742 RESID 35 (H): H 7.712 7.712 8.499 -0.787 RESID 36 (I): N 119.551 119.551 124.060 -4.509 RESID 36 (I): HA 4.509 4.509 4.194 0.315 RESID 36 (I): C 175.686 175.686 174.620 1.066 RESID 36 (I): CA 62.671 62.671 59.542 3.129 RESID 36 (I): CB 41.175 41.175 40.764 0.411 RESID 36 (I): H 9.509 9.509 8.623 0.886 RESID 37 (S): N 120.084 120.084 120.217 -0.133 RESID 37 (S): HA 4.543 4.543 4.253 0.290 RESID 37 (S): C 175.073 175.073 175.939 -0.866 RESID 37 (S): CA 61.428 61.428 59.571 1.857 RESID 37 (S): CB 69.228 69.228 64.100 5.128 RESID 37 (S): H 8.427 8.427 8.515 -0.088 RESID 38 (G): N 112.268 112.268 111.043 1.225 RESID 38 (G): C 176.124 176.124 175.805 0.319 RESID 38 (G): CA 49.294 49.294 46.846 2.448 RESID 38 (G): H 9.059 9.059 8.863 0.196 RESID 39 (K): N 121.027 121.027 121.168 -0.141 RESID 39 (K): HA 4.111 4.111 4.035 0.076 RESID 39 (K): C 178.155 178.155 179.114 -0.959 RESID 39 (K): CA 61.553 61.553 59.598 1.955 RESID 39 (K): CB 37.222 37.222 32.245 4.977 RESID 39 (K): H 8.346 8.346 8.387 -0.041 RESID 40 (M): N 118.288 118.288 116.993 1.295 RESID 40 (M): HA 4.281 4.281 4.332 -0.051 RESID 40 (M): C 177.179 177.179 178.295 -1.116 RESID 40 (M): CA 58.000 58.000 57.779 0.221 RESID 40 (M): CB 36.025 36.025 31.701 4.324 RESID 40 (M): H 7.741 7.741 8.014 -0.273 RESID 41 (R): N 119.988 119.988 119.800 0.188 RESID 41 (R): HA 4.061 4.061 3.987 0.074 RESID 41 (R): C 177.749 177.749 179.547 -1.798 RESID 41 (R): CA 59.536 59.536 59.447 0.089 RESID 41 (R): CB 32.096 32.096 30.225 1.871 RESID 41 (R): H 7.948 7.948 7.612 0.336 RESID 42 (K): N 119.136 119.136 117.551 1.585 RESID 42 (K): HA 4.078 4.078 4.239 -0.161 RESID 42 (K): C 176.430 176.430 177.709 -1.279 RESID 42 (K): CA 58.518 58.518 58.612 -0.094 RESID 42 (K): CB 37.089 37.089 32.445 4.644 RESID 42 (K): H 7.895 7.895 8.222 -0.327 RESID 43 (N): N 116.823 116.823 115.956 0.867 RESID 43 (N): HA 4.666 4.666 4.548 0.118 RESID 43 (N): C 174.310 174.310 173.714 0.596 RESID 43 (N): CA 54.942 54.942 53.300 1.642 RESID 43 (N): CB 43.371 43.371 39.538 3.833 RESID 43 (N): H 7.840 7.840 7.679 0.161 RESID 44 (Y): N 118.475 118.475 116.780 1.695 RESID 44 (Y): HA 4.357 4.357 4.562 -0.205 RESID 44 (Y): C 175.072 175.072 174.208 0.864 RESID 44 (Y): CA 59.757 59.757 56.889 2.868 RESID 44 (Y): CB 42.222 42.222 42.081 0.141 RESID 44 (Y): H 7.701 7.701 7.608 0.093 RESID 45 (I): N 123.061 123.061 122.010 1.051 RESID 45 (I): HA 3.912 3.912 4.193 -0.281 RESID 45 (I): C 174.790 174.790 176.268 -1.478 RESID 45 (I): CA 62.935 62.935 61.236 1.698 RESID 45 (I): CB 40.718 40.718 38.398 2.321 RESID 45 (I): H 7.538 7.538 8.514 -0.976 RESID 46 (R): N 125.163 125.163 126.282 -1.119 RESID 46 (R): HA 4.188 4.188 4.309 -0.121 RESID 46 (R): C 174.870 174.870 176.017 -1.147 RESID 46 (R): CA 57.489 57.489 55.742 1.747 RESID 46 (R): CB 35.647 35.647 29.590 6.057 RESID 46 (R): H 8.105 8.105 8.339 -0.234 RESID 47 (I): N 126.439 126.439 123.832 2.607 RESID 47 (I): HA 3.974 3.974 3.901 0.073 RESID 47 (I): C 173.723 173.723 176.860 -3.137 RESID 47 (I): CA 62.212 62.212 60.833 1.379 RESID 47 (I): CB 42.293 42.293 38.101 4.192 RESID 47 (I): H 8.072 8.072 8.355 -0.283 RESID 48 (L): N 127.845 127.845 124.332 3.513 RESID 48 (L): HA 4.721 4.721 4.253 0.468 RESID 48 (L): C 177.100 177.100 177.415 -0.315 RESID 48 (L): CA 55.642 55.642 55.396 0.246 RESID 48 (L): CB 48.008 48.008 42.121 5.887 RESID 48 (L): H 8.662 8.662 8.181 0.481 RESID 49 (T): N 115.775 115.775 114.723 1.052 RESID 49 (T): HA 3.611 3.611 4.028 -0.417 RESID 49 (T): C 175.507 175.507 174.588 0.919 RESID 49 (T): CA 67.651 67.651 63.432 4.219 RESID 49 (T): CB 71.174 71.174 69.168 2.006 RESID 49 (T): H 8.281 8.281 8.091 0.190 RESID 50 (G): N 116.246 116.246 115.385 0.861 RESID 50 (G): C 174.433 174.433 172.850 1.583 RESID 50 (G): CA 46.879 46.879 44.821 2.058 RESID 50 (G): H 9.211 9.211 8.957 0.254 RESID 51 (D): N 121.695 121.695 122.281 -0.586 RESID 51 (D): HA 4.575 4.575 4.682 -0.107 RESID 51 (D): C 175.571 175.571 175.484 0.087 RESID 51 (D): CA 58.451 58.451 53.980 4.471 RESID 51 (D): CB 45.469 45.469 42.920 2.549 RESID 51 (D): H 8.114 8.114 7.719 0.395 RESID 52 (K): N 121.380 121.380 125.756 -4.376 RESID 52 (K): HA 5.094 5.094 4.613 0.481 RESID 52 (K): C 176.630 176.630 176.018 0.612 RESID 52 (K): CA 57.092 57.092 56.876 0.216 RESID 52 (K): CB 36.907 36.907 32.339 4.568 RESID 52 (K): H 8.504 8.504 8.078 0.426 RESID 53 (V): N 115.067 115.067 118.499 -3.432 RESID 53 (V): HA 5.183 5.183 5.293 -0.110 RESID 53 (V): C 174.865 174.865 174.331 0.534 RESID 53 (V): CA 59.042 59.042 58.441 0.601 RESID 53 (V): CB 38.523 38.523 35.889 2.634 RESID 53 (V): H 8.730 8.730 8.871 -0.141 RESID 54 (R): N 118.772 118.772 120.553 -1.781 RESID 54 (R): HA 4.894 4.894 4.649 0.245 RESID 54 (R): C 175.140 175.140 175.405 -0.265 RESID 54 (R): CA 56.636 56.636 55.270 1.365 RESID 54 (R): CB 37.543 37.543 31.405 6.138 RESID 54 (R): H 8.208 8.208 8.401 -0.193 RESID 55 (V): N 121.560 121.560 125.663 -4.103 RESID 55 (V): HA 4.742 4.742 5.040 -0.298 RESID 55 (V): C 173.816 173.816 174.941 -1.125 RESID 55 (V): CA 60.803 60.803 60.279 0.524 RESID 55 (V): CB 36.721 36.721 33.470 3.251 RESID 55 (V): H 8.961 8.961 9.232 -0.271 RESID 56 (E): N 126.127 126.127 125.753 0.374 RESID 56 (E): HA 4.903 4.903 5.108 -0.205 RESID 56 (E): C 176.010 176.010 175.654 0.356 RESID 56 (E): CA 55.767 55.767 54.468 1.299 RESID 56 (E): CB 36.230 36.230 32.404 3.826 RESID 56 (E): H 9.296 9.296 8.431 0.865 RESID 57 (L): N 129.725 129.725 127.286 2.439 RESID 57 (L): HA 4.731 4.731 4.815 -0.084 RESID 57 (L): C 175.520 175.520 176.336 -0.816 RESID 57 (L): CA 56.187 56.187 53.728 2.459 RESID 57 (L): CB 46.040 46.040 43.435 2.604 RESID 57 (L): H 9.057 9.057 7.993 1.064 RESID 58 (T): N 114.373 114.373 110.457 3.916 RESID 58 (T): HA 4.684 4.684 4.849 -0.165 RESID 58 (T): CA 59.837 59.837 58.654 1.183 RESID 58 (T): CB 71.774 71.774 70.125 1.649 RESID 58 (T): H 8.645 8.645 7.782 0.863 RESID 59 (P): HA 4.116 4.116 4.351 -0.235 RESID 59 (P): C 176.717 176.717 177.220 -0.503 RESID 59 (P): CA 67.329 67.329 64.732 2.597 RESID 59 (P): CB 36.396 36.396 31.614 4.782 RESID 60 (Y): N 113.100 113.100 115.020 -1.920 RESID 60 (Y): HA 4.433 4.433 4.540 -0.107 RESID 60 (Y): C 175.684 175.684 174.949 0.735 RESID 60 (Y): CA 59.054 59.054 57.954 1.100 RESID 60 (Y): CB 42.345 42.345 38.187 4.158 RESID 60 (Y): H 7.057 7.057 8.019 -0.962 RESID 61 (D): N 118.239 118.239 117.968 0.271 RESID 61 (D): HA 4.707 4.707 4.509 0.198 RESID 61 (D): C 175.155 175.155 174.947 0.208 RESID 61 (D): CA 57.236 57.236 54.249 2.987 RESID 61 (D): CB 45.118 45.118 40.381 4.737 RESID 61 (D): H 7.349 7.349 7.219 0.130 RESID 62 (L): N 124.571 124.571 122.310 2.261 RESID 62 (L): HA 4.400 4.400 4.051 0.349 RESID 62 (L): C 176.534 176.534 178.285 -1.751 RESID 62 (L): CA 57.064 57.064 56.738 0.326 RESID 62 (L): CB 45.466 45.466 42.166 3.300 RESID 62 (L): H 8.713 8.713 8.451 0.262 RESID 63 (S): N 113.199 113.199 112.330 0.869 RESID 63 (S): HA 4.672 4.672 4.147 0.525 RESID 63 (S): C 174.199 174.199 173.954 0.245 RESID 63 (S): CA 60.593 60.593 59.774 0.819 RESID 63 (S): CB 69.233 69.233 62.692 6.541 RESID 63 (S): H 8.515 8.515 8.272 0.243 RESID 64 (K): N 122.388 122.388 118.468 3.920 RESID 64 (K): HA 5.463 5.463 4.962 0.501 RESID 64 (K): C 174.870 174.870 174.880 -0.010 RESID 64 (K): CA 55.588 55.588 55.059 0.528 RESID 64 (K): CB 41.159 41.159 36.652 4.507 RESID 64 (K): H 7.646 7.646 7.290 0.356 RESID 65 (G): N 103.185 103.185 108.526 -5.341 RESID 65 (G): C 171.434 171.434 172.199 -0.765 RESID 65 (G): CA 48.285 48.285 45.309 2.976 RESID 65 (G): H 7.803 7.803 8.043 -0.240 RESID 66 (R): N 118.652 118.652 117.230 1.422 RESID 66 (R): HA 4.966 4.966 4.837 0.129 RESID 66 (R): C 175.315 175.315 174.538 0.777 RESID 66 (R): CA 54.935 54.935 54.287 0.648 RESID 66 (R): CB 37.020 37.020 33.860 3.160 RESID 66 (R): H 8.468 8.468 8.160 0.308 RESID 67 (I): N 125.685 125.685 119.912 5.773 RESID 67 (I): HA 4.523 4.523 4.995 -0.472 RESID 67 (I): C 175.888 175.888 175.618 0.270 RESID 67 (I): CA 64.978 64.978 60.406 4.572 RESID 67 (I): CB 43.673 43.673 40.732 2.941 RESID 67 (I): H 9.078 9.078 7.894 1.184 RESID 68 (T): N 117.575 117.575 121.596 -4.021 RESID 68 (T): HA 4.485 4.485 4.430 0.055 RESID 68 (T): C 174.989 174.989 172.381 2.608 RESID 68 (T): CA 64.174 64.174 61.812 2.362 RESID 68 (T): CB 72.920 72.920 69.709 3.211 RESID 68 (T): H 8.649 8.649 8.452 0.197 RESID 69 (Y): N 122.143 122.143 122.916 -0.773 RESID 69 (Y): HA 4.591 4.591 4.333 0.258 RESID 69 (Y): C 172.880 172.880 172.546 0.334 RESID 69 (Y): CA 62.804 62.804 58.099 4.705 RESID 69 (Y): CB 45.410 45.410 39.836 5.574 RESID 69 (Y): H 7.538 7.538 7.944 -0.406 RESID 70 (R): N 126.202 126.202 124.616 1.586 RESID 70 (R): HA 4.616 4.616 5.368 -0.752 RESID 70 (R): C 173.644 173.644 173.814 -0.170 RESID 70 (R): CA 57.871 57.871 54.272 3.599 RESID 70 (R): CB 36.386 36.386 33.568 2.818 RESID 70 (R): H 7.716 7.716 7.802 -0.086 RESID 71 (A): N 128.442 128.442 123.516 4.926 RESID 71 (A): HA 4.096 4.096 4.625 -0.529 RESID 71 (A): C 176.753 176.753 174.999 1.754 RESID 71 (A): CA 55.266 55.266 51.124 4.142 RESID 71 (A): CB 21.211 21.211 22.692 -1.481 RESID 71 (A): H 8.456 8.456 8.946 -0.490 N HA C CA CB H RESID 3 (K): 3.143 -0.066 1.738 3.419 4.172 0.188 RESID 4 (E): -1.053 0.177 -0.405 2.344 5.361 0.311 RESID 5 (D): -3.262 -0.137 0.623 4.359 3.768 0.123 RESID 6 (S): -0.454 0.166 -0.364 5.199 4.617 -0.303 RESID 7 (F): -0.619 -0.036 0.266 2.063 4.178 0.783 RESID 8 (E): -0.547 0.355 0.255 0.569 6.243 -0.191 RESID 9 (M): 0.354 0.086 0.101 2.618 5.993 -0.098 RESID 10 (E): -2.285 -0.131 -0.526 0.143 5.140 0.143 RESID 11 (G): -3.554 ----- -1.227 2.855 ----- -0.158 RESID 12 (T): 1.112 -0.016 0.684 3.549 2.023 0.299 RESID 13 (V): 2.389 -0.400 1.969 5.300 4.124 0.895 RESID 14 (V): -0.776 -0.108 0.761 2.880 5.257 1.181 RESID 15 (D): -4.777 0.332 0.807 1.907 4.014 -0.165 RESID 16 (T): -2.349 -0.232 -0.874 3.014 4.153 0.251 RESID 17 (L): -3.519 -0.016 ----- 1.142 1.376 0.082 RESID 18 (P): ----- -0.192 -0.669 2.829 4.550 ----- RESID 19 (N): -2.414 -0.108 1.273 3.207 3.288 0.040 RESID 20 (T): 2.748 0.132 -0.488 2.396 3.065 0.310 RESID 21 (M): -0.499 0.276 1.528 -0.172 1.037 -0.626 RESID 22 (F): -0.050 -0.085 1.067 2.222 4.769 -0.318 RESID 23 (R): 0.887 0.384 0.947 0.510 3.870 0.448 RESID 24 (V): -0.604 -0.171 -1.265 1.612 5.583 0.083 RESID 25 (E): 0.812 0.066 0.503 0.324 4.075 0.115 RESID 26 (L): 4.367 0.084 2.273 3.387 5.043 0.580 RESID 27 (E): -1.785 0.188 -1.108 1.515 4.789 -0.001 RESID 28 (N): -1.609 0.007 1.401 1.521 4.031 -0.857 RESID 29 (G): 3.870 ----- 0.269 2.390 ----- 0.566 RESID 30 (H): -0.781 -0.280 0.183 2.777 0.159 -0.760 RESID 31 (V): 2.960 0.581 2.476 1.561 0.425 0.201 RESID 32 (V): -4.577 0.211 0.656 -0.482 3.598 -0.267 RESID 33 (T): -0.196 -0.120 0.979 3.497 2.426 0.058 RESID 34 (A): -0.369 0.073 0.710 4.180 2.436 1.123 RESID 35 (H): -0.191 0.389 0.987 2.323 2.742 -0.787 RESID 36 (I): -4.509 0.315 1.066 3.129 0.411 0.886 RESID 37 (S): -0.133 0.290 -0.866 1.857 5.128 -0.088 RESID 38 (G): 1.225 ----- 0.319 2.448 ----- 0.196 RESID 39 (K): -0.141 0.076 -0.959 1.955 4.977 -0.041 RESID 40 (M): 1.295 -0.051 -1.116 0.221 4.324 -0.273 RESID 41 (R): 0.188 0.074 -1.798 0.089 1.871 0.336 RESID 42 (K): 1.585 -0.161 -1.279 -0.094 4.644 -0.327 RESID 43 (N): 0.867 0.118 0.596 1.642 3.833 0.161 RESID 44 (Y): 1.695 -0.205 0.864 2.868 0.141 0.093 RESID 45 (I): 1.051 -0.281 -1.478 1.698 2.321 -0.976 RESID 46 (R): -1.119 -0.121 -1.147 1.747 6.057 -0.234 RESID 47 (I): 2.607 0.073 -3.137 1.379 4.192 -0.283 RESID 48 (L): 3.513 0.468 -0.315 0.246 5.887 0.481 RESID 49 (T): 1.052 -0.417 0.919 4.219 2.006 0.190 RESID 50 (G): 0.861 ----- 1.583 2.058 ----- 0.254 RESID 51 (D): -0.586 -0.107 0.087 4.471 2.549 0.395 RESID 52 (K): -4.376 0.481 0.612 0.216 4.568 0.426 RESID 53 (V): -3.432 -0.110 0.534 0.601 2.634 -0.141 RESID 54 (R): -1.781 0.245 -0.265 1.365 6.138 -0.193 RESID 55 (V): -4.103 -0.298 -1.125 0.524 3.251 -0.271 RESID 56 (E): 0.374 -0.205 0.356 1.299 3.826 0.865 RESID 57 (L): 2.439 -0.084 -0.816 2.459 2.604 1.064 RESID 58 (T): 3.916 -0.165 ----- 1.183 1.649 0.863 RESID 59 (P): ----- -0.235 -0.503 2.597 4.782 ----- RESID 60 (Y): -1.920 -0.107 0.735 1.100 4.158 -0.962 RESID 61 (D): 0.271 0.198 0.208 2.987 4.737 0.130 RESID 62 (L): 2.261 0.349 -1.751 0.326 3.300 0.262 RESID 63 (S): 0.869 0.525 0.245 0.819 6.541 0.243 RESID 64 (K): 3.920 0.501 -0.010 0.528 4.507 0.356 RESID 65 (G): -5.341 ----- -0.765 2.976 ----- -0.240 RESID 66 (R): 1.422 0.129 0.777 0.648 3.160 0.308 RESID 67 (I): 5.773 -0.472 0.270 4.572 2.941 1.184 RESID 68 (T): -4.021 0.055 2.608 2.362 3.211 0.197 RESID 69 (Y): -0.773 0.258 0.334 4.705 5.574 -0.406 RESID 70 (R): 1.586 -0.752 -0.170 3.599 2.818 -0.086 RESID 71 (A): 4.926 -0.529 1.754 4.142 -1.481 -0.490 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 68 Average Difference: 0.051 +/- 2.546 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 75 Average Difference: -0.011 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 68 Average Difference: -0.192 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 2.561 ppm Count: 70 Average Difference: -2.134 +/- 1.425 ppm DATA CS_STAT_INFO CB RMS: 4.023 ppm Count: 65 Average Difference: -3.664 +/- 1.672 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 68 Average Difference: -0.103 +/- 0.493 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 117.215 -0.871 RESID 2 (S): HA 4.543 4.543 4.586 -0.043 RESID 2 (S): C 174.500 174.500 174.933 -0.433 RESID 2 (S): CA 61.592 61.592 58.242 3.350 RESID 2 (S): CB 68.657 68.657 63.196 5.461 RESID 2 (S): H 8.756 8.756 8.291 0.465 RESID 3 (K): N 123.531 123.531 120.938 2.593 RESID 3 (K): HA 4.325 4.325 4.033 0.292 RESID 3 (K): C 176.570 176.570 174.483 2.087 RESID 3 (K): CA 59.818 59.818 57.306 2.512 RESID 3 (K): CB 37.493 37.493 31.646 5.847 RESID 3 (K): H 8.582 8.582 8.479 0.103 RESID 4 (E): N 121.085 121.085 120.450 0.635 RESID 4 (E): HA 4.342 4.342 4.328 0.014 RESID 4 (E): C 176.071 176.071 174.608 1.463 RESID 4 (E): CA 59.923 59.923 55.481 4.442 RESID 4 (E): CB 34.420 34.420 30.976 3.444 RESID 4 (E): H 8.488 8.488 7.851 0.637 RESID 5 (D): N 120.965 120.965 124.810 -3.845 RESID 5 (D): HA 4.654 4.654 4.566 0.088 RESID 5 (D): C 175.760 175.760 175.577 0.183 RESID 5 (D): CA 57.262 57.262 54.385 2.877 RESID 5 (D): CB 45.605 45.605 41.240 4.365 RESID 5 (D): H 8.235 8.235 8.403 -0.168 RESID 6 (S): N 114.678 114.678 114.990 -0.312 RESID 6 (S): HA 4.783 4.783 4.826 -0.043 RESID 6 (S): C 173.417 173.417 173.120 0.297 RESID 6 (S): CA 62.802 62.802 57.051 5.751 RESID 6 (S): CB 69.115 69.115 66.206 2.909 RESID 6 (S): H 8.018 8.018 7.899 0.119 RESID 7 (F): N 119.686 119.686 120.561 -0.875 RESID 7 (F): HA 4.861 4.861 4.855 0.006 RESID 7 (F): C 173.245 173.245 174.740 -1.495 RESID 7 (F): CA 58.422 58.422 57.141 1.281 RESID 7 (F): CB 44.730 44.730 42.267 2.463 RESID 7 (F): H 8.612 8.612 8.436 0.176 RESID 8 (E): N 119.627 119.627 123.828 -4.201 RESID 8 (E): HA 5.395 5.395 4.930 0.465 RESID 8 (E): C 176.059 176.059 175.872 0.187 RESID 8 (E): CA 56.352 56.352 55.473 0.879 RESID 8 (E): CB 37.409 37.409 31.234 6.175 RESID 8 (E): H 8.362 8.362 8.720 -0.358 RESID 9 (M): N 121.547 121.547 122.364 -0.817 RESID 9 (M): HA 4.796 4.796 4.693 0.103 RESID 9 (M): C 174.247 174.247 174.227 0.020 RESID 9 (M): CA 57.733 57.733 55.368 2.365 RESID 9 (M): CB 42.776 42.776 37.114 5.662 RESID 9 (M): H 8.895 8.895 8.786 0.109 RESID 10 (E): N 122.112 122.112 124.272 -2.160 RESID 10 (E): HA 4.988 4.988 5.184 -0.196 RESID 10 (E): C 176.016 176.016 176.445 -0.429 RESID 10 (E): CA 56.685 56.685 56.179 0.506 RESID 10 (E): CB 35.792 35.792 30.929 4.863 RESID 10 (E): H 8.820 8.820 8.672 0.148 RESID 11 (G): N 106.766 106.766 110.459 -3.693 RESID 11 (G): C 171.420 171.420 172.430 -1.010 RESID 11 (G): CA 48.108 48.108 44.957 3.151 RESID 11 (G): H 8.771 8.771 8.945 -0.174 RESID 12 (T): N 116.018 116.018 117.092 -1.074 RESID 12 (T): HA 5.118 5.118 4.907 0.211 RESID 12 (T): C 174.240 174.240 174.034 0.206 RESID 12 (T): CA 64.101 64.101 61.868 2.233 RESID 12 (T): CB 74.309 74.309 70.961 3.348 RESID 12 (T): H 8.434 8.434 8.137 0.297 RESID 13 (V): N 127.555 127.555 125.086 2.469 RESID 13 (V): HA 4.019 4.019 4.609 -0.590 RESID 13 (V): C 176.464 176.464 174.457 2.007 RESID 13 (V): CA 67.667 67.667 61.879 5.788 RESID 13 (V): CB 36.001 36.001 32.460 3.541 RESID 13 (V): H 9.177 9.177 8.320 0.857 RESID 14 (V): N 124.300 124.300 125.042 -0.742 RESID 14 (V): HA 4.659 4.659 4.421 0.238 RESID 14 (V): C 175.424 175.424 173.914 1.510 RESID 14 (V): CA 64.017 64.017 61.730 2.287 RESID 14 (V): CB 37.769 37.769 32.129 5.640 RESID 14 (V): H 9.240 9.240 8.073 1.167 RESID 15 (D): N 117.873 117.873 121.417 -3.544 RESID 15 (D): HA 5.000 5.000 4.704 0.296 RESID 15 (D): C 175.239 175.239 174.566 0.673 RESID 15 (D): CA 56.485 56.485 54.151 2.334 RESID 15 (D): CB 47.198 47.198 44.410 2.788 RESID 15 (D): H 7.912 7.912 8.115 -0.203 RESID 16 (T): N 115.850 115.850 116.657 -0.807 RESID 16 (T): HA 4.415 4.415 4.560 -0.145 RESID 16 (T): C 172.752 172.752 173.296 -0.544 RESID 16 (T): CA 64.002 64.002 61.011 2.991 RESID 16 (T): CB 73.042 73.042 69.812 3.230 RESID 16 (T): H 8.666 8.666 8.352 0.314 RESID 17 (L): N 124.937 124.937 125.323 -0.386 RESID 17 (L): HA 4.697 4.697 4.876 -0.179 RESID 17 (L): CA 53.254 53.254 51.133 2.121 RESID 17 (L): CB 43.502 43.502 44.198 -0.696 RESID 17 (L): H 7.894 7.894 7.797 0.097 RESID 18 (P): HA 4.372 4.372 4.647 -0.275 RESID 18 (P): C 175.846 175.846 176.538 -0.692 RESID 18 (P): CA 65.227 65.227 62.562 2.665 RESID 18 (P): CB 36.953 36.953 32.367 4.586 RESID 19 (N): N 114.919 114.919 117.726 -2.807 RESID 19 (N): HA 4.345 4.345 4.452 -0.107 RESID 19 (N): C 175.137 175.137 174.099 1.038 RESID 19 (N): CA 56.781 56.781 53.514 3.267 RESID 19 (N): CB 41.332 41.332 37.802 3.530 RESID 19 (N): H 8.714 8.714 8.568 0.146 RESID 20 (T): N 110.616 110.616 108.159 2.457 RESID 20 (T): HA 3.881 3.881 3.736 0.145 RESID 20 (T): C 172.384 172.384 172.798 -0.414 RESID 20 (T): CA 65.985 65.985 63.646 2.339 RESID 20 (T): CB 70.012 70.012 66.873 3.139 RESID 20 (T): H 8.579 8.579 8.344 0.235 RESID 21 (M): N 115.910 115.910 117.116 -1.206 RESID 21 (M): HA 5.074 5.074 4.798 0.276 RESID 21 (M): C 175.080 175.080 173.674 1.406 RESID 21 (M): CA 54.347 54.347 54.709 -0.362 RESID 21 (M): CB 38.359 38.359 37.468 0.891 RESID 21 (M): H 6.314 6.314 7.022 -0.708 RESID 22 (F): N 115.989 115.989 115.319 0.670 RESID 22 (F): HA 4.997 4.997 5.101 -0.104 RESID 22 (F): C 174.953 174.953 173.681 1.272 RESID 22 (F): CA 59.491 59.491 57.298 2.192 RESID 22 (F): CB 48.216 48.216 43.381 4.835 RESID 22 (F): H 8.744 8.744 9.031 -0.287 RESID 23 (R): N 122.523 122.523 120.624 1.899 RESID 23 (R): HA 5.236 5.236 5.126 0.110 RESID 23 (R): C 175.828 175.828 173.811 2.017 RESID 23 (R): CA 56.069 56.069 55.114 0.955 RESID 23 (R): CB 35.838 35.838 34.621 1.216 RESID 23 (R): H 8.661 8.661 8.634 0.027 RESID 24 (V): N 126.448 126.448 123.778 2.670 RESID 24 (V): HA 4.684 4.684 4.992 -0.308 RESID 24 (V): C 173.637 173.637 174.059 -0.422 RESID 24 (V): CA 62.771 62.771 59.141 3.630 RESID 24 (V): CB 39.529 39.529 35.731 3.798 RESID 24 (V): H 9.342 9.342 8.564 0.778 RESID 25 (E): N 128.611 128.611 128.245 0.366 RESID 25 (E): HA 4.713 4.713 4.635 0.078 RESID 25 (E): C 176.160 176.160 175.535 0.625 RESID 25 (E): CA 56.381 56.381 55.599 0.782 RESID 25 (E): CB 35.171 35.171 31.397 3.774 RESID 25 (E): H 9.125 9.125 9.234 -0.109 RESID 26 (L): N 129.185 129.185 125.879 3.306 RESID 26 (L): HA 4.829 4.829 4.698 0.131 RESID 26 (L): C 179.291 179.291 177.289 2.002 RESID 26 (L): CA 57.138 57.138 53.987 3.151 RESID 26 (L): CB 47.294 47.294 42.330 4.964 RESID 26 (L): H 9.305 9.305 8.706 0.599 RESID 27 (E): N 119.943 119.943 121.367 -1.424 RESID 27 (E): HA 4.138 4.138 3.878 0.260 RESID 27 (E): C 175.981 175.981 176.708 -0.727 RESID 27 (E): CA 60.345 60.345 58.693 1.652 RESID 27 (E): CB 34.022 34.022 29.313 4.709 RESID 27 (E): H 8.624 8.624 8.476 0.148 RESID 28 (N): N 114.077 114.077 115.298 -1.221 RESID 28 (N): HA 4.636 4.636 4.603 0.033 RESID 28 (N): C 176.489 176.489 174.843 1.646 RESID 28 (N): CA 55.309 55.309 53.892 1.417 RESID 28 (N): CB 42.187 42.187 38.026 4.161 RESID 28 (N): H 7.268 7.268 8.053 -0.785 RESID 29 (G): N 108.202 108.202 104.559 3.643 RESID 29 (G): C 174.446 174.446 173.649 0.797 RESID 29 (G): CA 47.322 47.322 44.746 2.576 RESID 29 (G): H 8.367 8.367 7.784 0.583 RESID 30 (H): N 119.105 119.105 119.849 -0.744 RESID 30 (H): HA 4.715 4.715 4.996 -0.281 RESID 30 (H): C 173.468 173.468 173.562 -0.094 RESID 30 (H): CA 58.053 58.053 54.880 3.173 RESID 30 (H): CB 33.709 33.709 33.575 0.134 RESID 30 (H): H 7.954 7.954 8.649 -0.695 RESID 31 (V): N 124.046 124.046 120.029 4.017 RESID 31 (V): HA 5.051 5.051 4.547 0.504 RESID 31 (V): C 176.209 176.209 174.281 1.928 RESID 31 (V): CA 62.570 62.570 61.249 1.321 RESID 31 (V): CB 35.054 35.054 35.152 -0.098 RESID 31 (V): H 8.601 8.601 8.581 0.020 RESID 32 (V): N 120.179 120.179 120.715 -0.536 RESID 32 (V): HA 4.786 4.786 4.695 0.091 RESID 32 (V): C 175.124 175.124 174.483 0.641 RESID 32 (V): CA 59.863 59.863 60.300 -0.437 RESID 32 (V): CB 39.829 39.829 36.072 3.757 RESID 32 (V): H 8.966 8.966 8.813 0.153 RESID 33 (T): N 118.645 118.645 117.213 1.432 RESID 33 (T): HA 5.061 5.061 5.037 0.024 RESID 33 (T): C 174.171 174.171 172.727 1.444 RESID 33 (T): CA 65.278 65.278 61.663 3.615 RESID 33 (T): CB 72.059 72.059 70.572 1.488 RESID 33 (T): H 8.235 8.235 8.160 0.075 RESID 34 (A): N 129.128 129.128 128.003 1.125 RESID 34 (A): HA 5.572 5.572 5.522 0.050 RESID 34 (A): C 175.686 175.686 174.635 1.051 RESID 34 (A): CA 53.056 53.056 50.529 2.527 RESID 34 (A): CB 25.034 25.034 22.782 2.252 RESID 34 (A): H 9.777 9.777 9.257 0.520 RESID 35 (H): N 116.059 116.059 117.577 -1.518 RESID 35 (H): HA 5.511 5.511 5.217 0.294 RESID 35 (H): C 174.302 174.302 173.429 0.873 RESID 35 (H): CA 57.051 57.051 54.335 2.716 RESID 35 (H): CB 36.686 36.686 33.731 2.955 RESID 35 (H): H 7.712 7.712 8.522 -0.810 RESID 36 (I): N 119.551 119.551 121.103 -1.552 RESID 36 (I): HA 4.509 4.509 4.167 0.342 RESID 36 (I): C 175.686 175.686 174.206 1.480 RESID 36 (I): CA 62.671 62.671 59.701 2.970 RESID 36 (I): CB 41.175 41.175 40.151 1.024 RESID 36 (I): H 9.509 9.509 8.609 0.900 RESID 37 (S): N 120.084 120.084 119.796 0.288 RESID 37 (S): HA 4.543 4.543 4.423 0.120 RESID 37 (S): C 175.073 175.073 175.637 -0.564 RESID 37 (S): CA 61.428 61.428 58.700 2.728 RESID 37 (S): CB 69.228 69.228 64.644 4.584 RESID 37 (S): H 8.427 8.427 8.574 -0.147 RESID 38 (G): N 112.268 112.268 110.257 2.011 RESID 38 (G): C 176.124 176.124 175.850 0.274 RESID 38 (G): CA 49.294 49.294 46.539 2.755 RESID 38 (G): H 9.059 9.059 8.695 0.364 RESID 39 (K): N 121.027 121.027 121.571 -0.544 RESID 39 (K): HA 4.111 4.111 4.019 0.092 RESID 39 (K): C 178.155 178.155 178.984 -0.829 RESID 39 (K): CA 61.553 61.553 59.724 1.829 RESID 39 (K): CB 37.222 37.222 32.196 5.026 RESID 39 (K): H 8.346 8.346 8.306 0.040 RESID 40 (M): N 118.288 118.288 116.034 2.254 RESID 40 (M): HA 4.281 4.281 4.154 0.127 RESID 40 (M): C 177.179 177.179 178.230 -1.051 RESID 40 (M): CA 58.000 58.000 57.694 0.306 RESID 40 (M): CB 36.025 36.025 30.933 5.092 RESID 40 (M): H 7.741 7.741 8.141 -0.400 RESID 41 (R): N 119.988 119.988 118.685 1.303 RESID 41 (R): HA 4.061 4.061 4.050 0.011 RESID 41 (R): C 177.749 177.749 179.459 -1.710 RESID 41 (R): CA 59.536 59.536 58.612 0.924 RESID 41 (R): CB 32.096 32.096 29.828 2.268 RESID 41 (R): H 7.948 7.948 7.478 0.470 RESID 42 (K): N 119.136 119.136 119.096 0.040 RESID 42 (K): HA 4.078 4.078 4.156 -0.078 RESID 42 (K): C 176.430 176.430 177.799 -1.369 RESID 42 (K): CA 58.518 58.518 58.755 -0.237 RESID 42 (K): CB 37.089 37.089 31.965 5.125 RESID 42 (K): H 7.895 7.895 7.845 0.050 RESID 43 (N): N 116.823 116.823 116.140 0.683 RESID 43 (N): HA 4.666 4.666 4.618 0.048 RESID 43 (N): C 174.310 174.310 175.028 -0.718 RESID 43 (N): CA 54.942 54.942 53.500 1.442 RESID 43 (N): CB 43.371 43.371 38.743 4.628 RESID 43 (N): H 7.840 7.840 7.525 0.315 RESID 44 (Y): N 118.475 118.475 116.141 2.334 RESID 44 (Y): HA 4.357 4.357 4.085 0.272 RESID 44 (Y): C 175.072 175.072 174.206 0.866 RESID 44 (Y): CA 59.757 59.757 59.753 0.004 RESID 44 (Y): CB 42.222 42.222 36.148 6.074 RESID 44 (Y): H 7.701 7.701 7.672 0.029 RESID 45 (I): N 123.061 123.061 121.822 1.239 RESID 45 (I): HA 3.912 3.912 4.219 -0.307 RESID 45 (I): C 174.790 174.790 174.695 0.095 RESID 45 (I): CA 62.935 62.935 60.525 2.410 RESID 45 (I): CB 40.718 40.718 40.691 0.027 RESID 45 (I): H 7.538 7.538 7.631 -0.093 RESID 46 (R): N 125.163 125.163 127.135 -1.972 RESID 46 (R): HA 4.188 4.188 4.353 -0.165 RESID 46 (R): C 174.870 174.870 175.575 -0.705 RESID 46 (R): CA 57.489 57.489 56.184 1.305 RESID 46 (R): CB 35.647 35.647 31.052 4.595 RESID 46 (R): H 8.105 8.105 8.372 -0.267 RESID 47 (I): N 126.439 126.439 122.454 3.985 RESID 47 (I): HA 3.974 3.974 4.281 -0.307 RESID 47 (I): C 173.723 173.723 174.998 -1.275 RESID 47 (I): CA 62.212 62.212 60.215 1.997 RESID 47 (I): CB 42.293 42.293 39.210 3.083 RESID 47 (I): H 8.072 8.072 8.174 -0.102 RESID 48 (L): N 127.845 127.845 125.179 2.666 RESID 48 (L): HA 4.721 4.721 4.736 -0.015 RESID 48 (L): C 177.100 177.100 176.170 0.930 RESID 48 (L): CA 55.642 55.642 53.642 2.000 RESID 48 (L): CB 48.008 48.008 43.561 4.447 RESID 48 (L): H 8.662 8.662 8.179 0.483 RESID 49 (T): N 115.775 115.775 116.849 -1.074 RESID 49 (T): HA 3.611 3.611 4.192 -0.581 RESID 49 (T): C 175.507 175.507 175.384 0.123 RESID 49 (T): CA 67.651 67.651 64.356 3.295 RESID 49 (T): CB 71.174 71.174 69.200 1.974 RESID 49 (T): H 8.281 8.281 8.064 0.217 RESID 50 (G): N 116.246 116.246 116.503 -0.257 RESID 50 (G): C 174.433 174.433 172.740 1.693 RESID 50 (G): CA 46.879 46.879 44.888 1.991 RESID 50 (G): H 9.211 9.211 8.828 0.383 RESID 51 (D): N 121.695 121.695 120.245 1.450 RESID 51 (D): HA 4.575 4.575 4.634 -0.059 RESID 51 (D): C 175.571 175.571 175.694 -0.123 RESID 51 (D): CA 58.451 58.451 52.442 6.009 RESID 51 (D): CB 45.469 45.469 42.306 3.163 RESID 51 (D): H 8.114 8.114 7.618 0.496 RESID 52 (K): N 121.380 121.380 124.208 -2.828 RESID 52 (K): HA 5.094 5.094 4.489 0.605 RESID 52 (K): C 176.630 176.630 176.118 0.512 RESID 52 (K): CA 57.092 57.092 57.151 -0.059 RESID 52 (K): CB 36.907 36.907 32.307 4.600 RESID 52 (K): H 8.504 8.504 8.137 0.367 RESID 53 (V): N 115.067 115.067 118.308 -3.241 RESID 53 (V): HA 5.183 5.183 5.113 0.070 RESID 53 (V): C 174.865 174.865 174.477 0.388 RESID 53 (V): CA 59.042 59.042 58.532 0.510 RESID 53 (V): CB 38.523 38.523 35.809 2.713 RESID 53 (V): H 8.730 8.730 9.261 -0.531 RESID 54 (R): N 118.772 118.772 121.626 -2.854 RESID 54 (R): HA 4.894 4.894 4.542 0.352 RESID 54 (R): C 175.140 175.140 175.107 0.033 RESID 54 (R): CA 56.636 56.636 55.213 1.423 RESID 54 (R): CB 37.543 37.543 31.336 6.207 RESID 54 (R): H 8.208 8.208 8.704 -0.496 RESID 55 (V): N 121.560 121.560 127.641 -6.081 RESID 55 (V): HA 4.742 4.742 4.995 -0.253 RESID 55 (V): C 173.816 173.816 175.381 -1.565 RESID 55 (V): CA 60.803 60.803 59.838 0.965 RESID 55 (V): CB 36.721 36.721 32.680 4.041 RESID 55 (V): H 8.961 8.961 8.910 0.051 RESID 56 (E): N 126.127 126.127 126.821 -0.694 RESID 56 (E): HA 4.903 4.903 5.195 -0.292 RESID 56 (E): C 176.010 176.010 176.065 -0.055 RESID 56 (E): CA 55.767 55.767 54.972 0.795 RESID 56 (E): CB 36.230 36.230 31.787 4.443 RESID 56 (E): H 9.296 9.296 8.725 0.571 RESID 57 (L): N 129.725 129.725 127.317 2.408 RESID 57 (L): HA 4.731 4.731 4.950 -0.219 RESID 57 (L): C 175.520 175.520 177.158 -1.638 RESID 57 (L): CA 56.187 56.187 54.051 2.135 RESID 57 (L): CB 46.040 46.040 43.416 2.624 RESID 57 (L): H 9.057 9.057 9.002 0.055 RESID 58 (T): N 114.373 114.373 112.470 1.903 RESID 58 (T): HA 4.684 4.684 5.023 -0.339 RESID 58 (T): CA 59.837 59.837 58.946 0.891 RESID 58 (T): CB 71.774 71.774 70.114 1.660 RESID 58 (T): H 8.645 8.645 8.020 0.625 RESID 59 (P): HA 4.116 4.116 4.268 -0.152 RESID 59 (P): C 176.717 176.717 177.153 -0.436 RESID 59 (P): CA 67.329 67.329 64.722 2.607 RESID 59 (P): CB 36.396 36.396 31.332 5.064 RESID 60 (Y): N 113.100 113.100 117.113 -4.013 RESID 60 (Y): HA 4.433 4.433 4.414 0.019 RESID 60 (Y): C 175.684 175.684 175.562 0.122 RESID 60 (Y): CA 59.054 59.054 59.614 -0.560 RESID 60 (Y): CB 42.345 42.345 38.643 3.702 RESID 60 (Y): H 7.057 7.057 7.832 -0.775 RESID 61 (D): N 118.239 118.239 116.776 1.463 RESID 61 (D): HA 4.707 4.707 4.812 -0.105 RESID 61 (D): C 175.155 175.155 175.605 -0.450 RESID 61 (D): CA 57.236 57.236 54.226 3.010 RESID 61 (D): CB 45.118 45.118 40.558 4.560 RESID 61 (D): H 7.349 7.349 7.631 -0.282 RESID 62 (L): N 124.571 124.571 120.832 3.739 RESID 62 (L): HA 4.400 4.400 3.944 0.456 RESID 62 (L): C 176.534 176.534 178.292 -1.758 RESID 62 (L): CA 57.064 57.064 57.892 -0.828 RESID 62 (L): CB 45.466 45.466 41.901 3.564 RESID 62 (L): H 8.713 8.713 8.469 0.244 RESID 63 (S): N 113.199 113.199 110.804 2.395 RESID 63 (S): HA 4.672 4.672 4.147 0.525 RESID 63 (S): C 174.199 174.199 174.230 -0.031 RESID 63 (S): CA 60.593 60.593 60.229 0.364 RESID 63 (S): CB 69.233 69.233 62.971 6.262 RESID 63 (S): H 8.515 8.515 8.293 0.222 RESID 64 (K): N 122.388 122.388 119.352 3.036 RESID 64 (K): HA 5.463 5.463 5.163 0.300 RESID 64 (K): C 174.870 174.870 175.190 -0.320 RESID 64 (K): CA 55.588 55.588 55.248 0.340 RESID 64 (K): CB 41.159 41.159 36.765 4.394 RESID 64 (K): H 7.646 7.646 7.891 -0.245 RESID 65 (G): N 103.185 103.185 108.932 -5.747 RESID 65 (G): C 171.434 171.434 171.971 -0.537 RESID 65 (G): CA 48.285 48.285 45.474 2.811 RESID 65 (G): H 7.803 7.803 8.929 -1.126 RESID 66 (R): N 118.652 118.652 117.245 1.407 RESID 66 (R): HA 4.966 4.966 4.818 0.148 RESID 66 (R): C 175.315 175.315 174.417 0.898 RESID 66 (R): CA 54.935 54.935 54.224 0.711 RESID 66 (R): CB 37.020 37.020 33.820 3.200 RESID 66 (R): H 8.468 8.468 8.256 0.212 RESID 67 (I): N 125.685 125.685 121.665 4.020 RESID 67 (I): HA 4.523 4.523 5.038 -0.515 RESID 67 (I): C 175.888 175.888 175.935 -0.047 RESID 67 (I): CA 64.978 64.978 60.575 4.403 RESID 67 (I): CB 43.673 43.673 40.798 2.875 RESID 67 (I): H 9.078 9.078 8.341 0.737 RESID 68 (T): N 117.575 117.575 118.899 -1.324 RESID 68 (T): HA 4.485 4.485 4.469 0.016 RESID 68 (T): C 174.989 174.989 173.656 1.333 RESID 68 (T): CA 64.174 64.174 61.658 2.516 RESID 68 (T): CB 72.920 72.920 69.918 3.002 RESID 68 (T): H 8.649 8.649 8.468 0.181 RESID 69 (Y): N 122.143 122.143 121.869 0.274 RESID 69 (Y): HA 4.591 4.591 4.357 0.234 RESID 69 (Y): C 172.880 172.880 173.279 -0.399 RESID 69 (Y): CA 62.804 62.804 58.964 3.840 RESID 69 (Y): CB 45.410 45.410 39.099 6.311 RESID 69 (Y): H 7.538 7.538 8.251 -0.713 RESID 70 (R): N 126.202 126.202 125.450 0.752 RESID 70 (R): HA 4.616 4.616 5.131 -0.515 RESID 70 (R): C 173.644 173.644 173.813 -0.169 RESID 70 (R): CA 57.871 57.871 54.372 3.499 RESID 70 (R): CB 36.386 36.386 34.363 2.023 RESID 70 (R): H 7.716 7.716 7.615 0.101 RESID 71 (A): N 128.442 128.442 123.851 4.591 RESID 71 (A): HA 4.096 4.096 4.728 -0.632 RESID 71 (A): C 176.753 176.753 175.353 1.400 RESID 71 (A): CA 55.266 55.266 50.562 4.704 RESID 71 (A): CB 21.211 21.211 22.104 -0.893 RESID 71 (A): H 8.456 8.456 8.960 -0.504 N HA C CA CB H RESID 3 (K): 2.593 0.292 2.087 2.512 5.847 0.103 RESID 4 (E): 0.635 0.014 1.463 4.442 3.444 0.637 RESID 5 (D): -3.845 0.088 0.183 2.877 4.365 -0.168 RESID 6 (S): -0.312 -0.043 0.297 5.751 2.909 0.119 RESID 7 (F): -0.875 0.006 -1.495 1.281 2.463 0.176 RESID 8 (E): -4.201 0.465 0.187 0.879 6.175 -0.358 RESID 9 (M): -0.817 0.103 0.020 2.365 5.662 0.109 RESID 10 (E): -2.160 -0.196 -0.429 0.506 4.863 0.148 RESID 11 (G): -3.693 ----- -1.010 3.151 ----- -0.174 RESID 12 (T): -1.074 0.211 0.206 2.233 3.348 0.297 RESID 13 (V): 2.469 -0.590 2.007 5.788 3.541 0.857 RESID 14 (V): -0.742 0.238 1.510 2.287 5.640 1.167 RESID 15 (D): -3.544 0.296 0.673 2.334 2.788 -0.203 RESID 16 (T): -0.807 -0.145 -0.544 2.991 3.230 0.314 RESID 17 (L): -0.386 -0.179 ----- 2.121 -0.696 0.097 RESID 18 (P): ----- -0.275 -0.692 2.665 4.586 ----- RESID 19 (N): -2.807 -0.107 1.038 3.267 3.530 0.146 RESID 20 (T): 2.457 0.145 -0.414 2.339 3.139 0.235 RESID 21 (M): -1.206 0.276 1.406 -0.362 0.891 -0.708 RESID 22 (F): 0.670 -0.104 1.272 2.192 4.835 -0.287 RESID 23 (R): 1.899 0.110 2.017 0.955 1.216 0.027 RESID 24 (V): 2.670 -0.308 -0.422 3.630 3.798 0.778 RESID 25 (E): 0.366 0.078 0.625 0.782 3.774 -0.109 RESID 26 (L): 3.306 0.131 2.002 3.151 4.964 0.599 RESID 27 (E): -1.424 0.260 -0.727 1.652 4.709 0.148 RESID 28 (N): -1.221 0.033 1.646 1.417 4.161 -0.785 RESID 29 (G): 3.643 ----- 0.797 2.576 ----- 0.583 RESID 30 (H): -0.744 -0.281 -0.094 3.173 0.134 -0.695 RESID 31 (V): 4.017 0.504 1.928 1.321 -0.098 0.020 RESID 32 (V): -0.536 0.091 0.641 -0.437 3.757 0.153 RESID 33 (T): 1.432 0.024 1.444 3.615 1.488 0.075 RESID 34 (A): 1.125 0.050 1.051 2.527 2.252 0.520 RESID 35 (H): -1.518 0.294 0.873 2.716 2.955 -0.810 RESID 36 (I): -1.552 0.342 1.480 2.970 1.024 0.900 RESID 37 (S): 0.288 0.120 -0.564 2.728 4.584 -0.147 RESID 38 (G): 2.011 ----- 0.274 2.755 ----- 0.364 RESID 39 (K): -0.544 0.092 -0.829 1.829 5.026 0.040 RESID 40 (M): 2.254 0.127 -1.051 0.306 5.092 -0.400 RESID 41 (R): 1.303 0.011 -1.710 0.924 2.268 0.470 RESID 42 (K): 0.040 -0.078 -1.369 -0.237 5.125 0.050 RESID 43 (N): 0.683 0.048 -0.718 1.442 4.628 0.315 RESID 44 (Y): 2.334 0.272 0.866 0.004 6.074 0.029 RESID 45 (I): 1.239 -0.307 0.095 2.410 0.027 -0.093 RESID 46 (R): -1.972 -0.165 -0.705 1.305 4.595 -0.267 RESID 47 (I): 3.985 -0.307 -1.275 1.997 3.083 -0.102 RESID 48 (L): 2.666 -0.015 0.930 2.000 4.447 0.483 RESID 49 (T): -1.074 -0.581 0.123 3.295 1.974 0.217 RESID 50 (G): -0.257 ----- 1.693 1.991 ----- 0.383 RESID 51 (D): 1.450 -0.059 -0.123 6.009 3.163 0.496 RESID 52 (K): -2.828 0.605 0.512 -0.059 4.600 0.367 RESID 53 (V): -3.241 0.070 0.388 0.510 2.713 -0.531 RESID 54 (R): -2.854 0.352 0.033 1.423 6.207 -0.496 RESID 55 (V): -6.081 -0.253 -1.565 0.965 4.041 0.051 RESID 56 (E): -0.694 -0.292 -0.055 0.795 4.443 0.571 RESID 57 (L): 2.408 -0.219 -1.638 2.135 2.624 0.055 RESID 58 (T): 1.903 -0.339 ----- 0.891 1.660 0.625 RESID 59 (P): ----- -0.152 -0.436 2.607 5.064 ----- RESID 60 (Y): -4.013 0.019 0.122 -0.560 3.702 -0.775 RESID 61 (D): 1.463 -0.105 -0.450 3.010 4.560 -0.282 RESID 62 (L): 3.739 0.456 -1.758 -0.828 3.564 0.244 RESID 63 (S): 2.395 0.525 -0.031 0.364 6.262 0.222 RESID 64 (K): 3.036 0.300 -0.320 0.340 4.394 -0.245 RESID 65 (G): -5.747 ----- -0.537 2.811 ----- -1.126 RESID 66 (R): 1.407 0.148 0.898 0.711 3.200 0.212 RESID 67 (I): 4.020 -0.515 -0.047 4.403 2.875 0.737 RESID 68 (T): -1.324 0.016 1.333 2.516 3.002 0.181 RESID 69 (Y): 0.274 0.234 -0.399 3.840 6.311 -0.713 RESID 70 (R): 0.752 -0.515 -0.169 3.499 2.023 0.101 RESID 71 (A): 4.591 -0.632 1.400 4.704 -0.893 -0.504 DATA CS_STAT_INFO N RMS: 2.440 ppm Count: 68 Average Difference: -0.096 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 75 Average Difference: -0.005 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 68 Average Difference: -0.199 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 2.588 ppm Count: 70 Average Difference: -2.112 +/- 1.506 ppm DATA CS_STAT_INFO CB RMS: 3.948 ppm Count: 65 Average Difference: -3.548 +/- 1.746 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 68 Average Difference: -0.072 +/- 0.458 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 118.285 -1.941 RESID 2 (S): HA 4.543 4.543 4.614 -0.071 RESID 2 (S): C 174.500 174.500 173.203 1.297 RESID 2 (S): CA 61.592 61.592 58.252 3.340 RESID 2 (S): CB 68.657 68.657 63.806 4.851 RESID 2 (S): H 8.756 8.756 8.266 0.490 RESID 3 (K): N 123.531 123.531 120.135 3.396 RESID 3 (K): HA 4.325 4.325 4.443 -0.118 RESID 3 (K): C 176.570 176.570 175.199 1.371 RESID 3 (K): CA 59.818 59.818 55.435 4.383 RESID 3 (K): CB 37.493 37.493 34.138 3.355 RESID 3 (K): H 8.582 8.582 8.185 0.397 RESID 4 (E): N 121.085 121.085 120.632 0.453 RESID 4 (E): HA 4.342 4.342 4.122 0.220 RESID 4 (E): C 176.071 176.071 174.241 1.830 RESID 4 (E): CA 59.923 59.923 58.392 1.532 RESID 4 (E): CB 34.420 34.420 28.245 6.175 RESID 4 (E): H 8.488 8.488 8.967 -0.479 RESID 5 (D): N 120.965 120.965 121.005 -0.040 RESID 5 (D): HA 4.654 4.654 4.630 0.024 RESID 5 (D): C 175.760 175.760 174.422 1.338 RESID 5 (D): CA 57.262 57.262 52.907 4.355 RESID 5 (D): CB 45.605 45.605 42.450 3.155 RESID 5 (D): H 8.235 8.235 7.994 0.241 RESID 6 (S): N 114.678 114.678 114.795 -0.117 RESID 6 (S): HA 4.783 4.783 4.843 -0.060 RESID 6 (S): C 173.417 173.417 173.170 0.247 RESID 6 (S): CA 62.802 62.802 58.065 4.737 RESID 6 (S): CB 69.115 69.115 64.267 4.848 RESID 6 (S): H 8.018 8.018 8.341 -0.323 RESID 7 (F): N 119.686 119.686 118.814 0.872 RESID 7 (F): HA 4.861 4.861 4.748 0.113 RESID 7 (F): C 173.245 173.245 173.844 -0.599 RESID 7 (F): CA 58.422 58.422 57.198 1.224 RESID 7 (F): CB 44.730 44.730 43.959 0.771 RESID 7 (F): H 8.612 8.612 8.049 0.563 RESID 8 (E): N 119.627 119.627 120.098 -0.471 RESID 8 (E): HA 5.395 5.395 5.426 -0.031 RESID 8 (E): C 176.059 176.059 175.537 0.522 RESID 8 (E): CA 56.352 56.352 54.593 1.759 RESID 8 (E): CB 37.409 37.409 32.402 5.007 RESID 8 (E): H 8.362 8.362 8.686 -0.324 RESID 9 (M): N 121.547 121.547 122.401 -0.854 RESID 9 (M): HA 4.796 4.796 4.720 0.076 RESID 9 (M): C 174.247 174.247 173.922 0.325 RESID 9 (M): CA 57.733 57.733 55.110 2.623 RESID 9 (M): CB 42.776 42.776 37.008 5.768 RESID 9 (M): H 8.895 8.895 8.814 0.081 RESID 10 (E): N 122.112 122.112 124.034 -1.922 RESID 10 (E): HA 4.988 4.988 5.268 -0.280 RESID 10 (E): C 176.016 176.016 176.551 -0.535 RESID 10 (E): CA 56.685 56.685 55.691 0.994 RESID 10 (E): CB 35.792 35.792 30.827 4.965 RESID 10 (E): H 8.820 8.820 8.597 0.223 RESID 11 (G): N 106.766 106.766 108.880 -2.114 RESID 11 (G): C 171.420 171.420 172.671 -1.251 RESID 11 (G): CA 48.108 48.108 45.176 2.932 RESID 11 (G): H 8.771 8.771 8.865 -0.094 RESID 12 (T): N 116.018 116.018 116.270 -0.252 RESID 12 (T): HA 5.118 5.118 4.957 0.161 RESID 12 (T): C 174.240 174.240 173.784 0.456 RESID 12 (T): CA 64.101 64.101 61.830 2.271 RESID 12 (T): CB 74.309 74.309 70.844 3.465 RESID 12 (T): H 8.434 8.434 8.168 0.266 RESID 13 (V): N 127.555 127.555 125.280 2.275 RESID 13 (V): HA 4.019 4.019 4.521 -0.502 RESID 13 (V): C 176.464 176.464 174.358 2.106 RESID 13 (V): CA 67.667 67.667 61.623 6.044 RESID 13 (V): CB 36.001 36.001 31.498 4.503 RESID 13 (V): H 9.177 9.177 8.311 0.866 RESID 14 (V): N 124.300 124.300 124.366 -0.066 RESID 14 (V): HA 4.659 4.659 4.396 0.263 RESID 14 (V): C 175.424 175.424 174.233 1.191 RESID 14 (V): CA 64.017 64.017 60.856 3.160 RESID 14 (V): CB 37.769 37.769 32.203 5.566 RESID 14 (V): H 9.240 9.240 8.206 1.034 RESID 15 (D): N 117.873 117.873 121.590 -3.717 RESID 15 (D): HA 5.000 5.000 4.708 0.292 RESID 15 (D): C 175.239 175.239 174.761 0.478 RESID 15 (D): CA 56.485 56.485 54.368 2.117 RESID 15 (D): CB 47.198 47.198 44.472 2.726 RESID 15 (D): H 7.912 7.912 8.172 -0.260 RESID 16 (T): N 115.850 115.850 116.561 -0.711 RESID 16 (T): HA 4.415 4.415 4.718 -0.303 RESID 16 (T): C 172.752 172.752 173.465 -0.713 RESID 16 (T): CA 64.002 64.002 61.157 2.845 RESID 16 (T): CB 73.042 73.042 70.400 2.642 RESID 16 (T): H 8.666 8.666 8.448 0.218 RESID 17 (L): N 124.937 124.937 124.980 -0.043 RESID 17 (L): HA 4.697 4.697 4.961 -0.264 RESID 17 (L): CA 53.254 53.254 51.282 1.972 RESID 17 (L): CB 43.502 43.502 44.801 -1.299 RESID 17 (L): H 7.894 7.894 8.141 -0.247 RESID 18 (P): HA 4.372 4.372 4.686 -0.314 RESID 18 (P): C 175.846 175.846 176.184 -0.338 RESID 18 (P): CA 65.227 65.227 62.625 2.602 RESID 18 (P): CB 36.953 36.953 32.214 4.739 RESID 19 (N): N 114.919 114.919 116.023 -1.104 RESID 19 (N): HA 4.345 4.345 4.510 -0.165 RESID 19 (N): C 175.137 175.137 174.186 0.951 RESID 19 (N): CA 56.781 56.781 53.488 3.293 RESID 19 (N): CB 41.332 41.332 37.441 3.891 RESID 19 (N): H 8.714 8.714 8.739 -0.025 RESID 20 (T): N 110.616 110.616 107.548 3.068 RESID 20 (T): HA 3.881 3.881 3.680 0.201 RESID 20 (T): C 172.384 172.384 172.637 -0.253 RESID 20 (T): CA 65.985 65.985 63.508 2.477 RESID 20 (T): CB 70.012 70.012 67.509 2.503 RESID 20 (T): H 8.579 8.579 8.264 0.315 RESID 21 (M): N 115.910 115.910 116.659 -0.749 RESID 21 (M): HA 5.074 5.074 4.281 0.793 RESID 21 (M): C 175.080 175.080 173.288 1.792 RESID 21 (M): CA 54.347 54.347 53.572 0.775 RESID 21 (M): CB 38.359 38.359 37.270 1.089 RESID 21 (M): H 6.314 6.314 6.925 -0.611 RESID 22 (F): N 115.989 115.989 115.730 0.259 RESID 22 (F): HA 4.997 4.997 5.104 -0.107 RESID 22 (F): C 174.953 174.953 173.689 1.264 RESID 22 (F): CA 59.491 59.491 57.142 2.349 RESID 22 (F): CB 48.216 48.216 43.368 4.848 RESID 22 (F): H 8.744 8.744 8.857 -0.113 RESID 23 (R): N 122.523 122.523 121.181 1.342 RESID 23 (R): HA 5.236 5.236 5.154 0.082 RESID 23 (R): C 175.828 175.828 173.946 1.882 RESID 23 (R): CA 56.069 56.069 54.908 1.161 RESID 23 (R): CB 35.838 35.838 34.248 1.591 RESID 23 (R): H 8.661 8.661 8.717 -0.056 RESID 24 (V): N 126.448 126.448 123.381 3.067 RESID 24 (V): HA 4.684 4.684 4.989 -0.305 RESID 24 (V): C 173.637 173.637 173.956 -0.319 RESID 24 (V): CA 62.771 62.771 59.885 2.886 RESID 24 (V): CB 39.529 39.529 35.970 3.559 RESID 24 (V): H 9.342 9.342 8.499 0.843 RESID 25 (E): N 128.611 128.611 127.485 1.126 RESID 25 (E): HA 4.713 4.713 4.649 0.064 RESID 25 (E): C 176.160 176.160 175.552 0.608 RESID 25 (E): CA 56.381 56.381 55.814 0.567 RESID 25 (E): CB 35.171 35.171 31.425 3.746 RESID 25 (E): H 9.125 9.125 9.075 0.050 RESID 26 (L): N 129.185 129.185 123.648 5.537 RESID 26 (L): HA 4.829 4.829 4.745 0.084 RESID 26 (L): C 179.291 179.291 177.169 2.122 RESID 26 (L): CA 57.138 57.138 54.509 2.629 RESID 26 (L): CB 47.294 47.294 42.256 5.038 RESID 26 (L): H 9.305 9.305 8.998 0.307 RESID 27 (E): N 119.943 119.943 120.134 -0.191 RESID 27 (E): HA 4.138 4.138 3.893 0.245 RESID 27 (E): C 175.981 175.981 176.407 -0.426 RESID 27 (E): CA 60.345 60.345 58.440 1.905 RESID 27 (E): CB 34.022 34.022 28.654 5.368 RESID 27 (E): H 8.624 8.624 8.596 0.028 RESID 28 (N): N 114.077 114.077 116.981 -2.904 RESID 28 (N): HA 4.636 4.636 4.606 0.030 RESID 28 (N): C 176.489 176.489 175.046 1.443 RESID 28 (N): CA 55.309 55.309 53.889 1.420 RESID 28 (N): CB 42.187 42.187 38.002 4.185 RESID 28 (N): H 7.268 7.268 8.122 -0.854 RESID 29 (G): N 108.202 108.202 104.900 3.302 RESID 29 (G): C 174.446 174.446 173.607 0.839 RESID 29 (G): CA 47.322 47.322 44.802 2.520 RESID 29 (G): H 8.367 8.367 7.782 0.585 RESID 30 (H): N 119.105 119.105 120.309 -1.204 RESID 30 (H): HA 4.715 4.715 4.953 -0.238 RESID 30 (H): C 173.468 173.468 173.099 0.369 RESID 30 (H): CA 58.053 58.053 55.391 2.663 RESID 30 (H): CB 33.709 33.709 33.316 0.393 RESID 30 (H): H 7.954 7.954 8.709 -0.755 RESID 31 (V): N 124.046 124.046 123.274 0.772 RESID 31 (V): HA 5.051 5.051 4.448 0.603 RESID 31 (V): C 176.209 176.209 174.356 1.853 RESID 31 (V): CA 62.570 62.570 61.598 0.972 RESID 31 (V): CB 35.054 35.054 34.735 0.319 RESID 31 (V): H 8.601 8.601 8.647 -0.046 RESID 32 (V): N 120.179 120.179 124.304 -4.125 RESID 32 (V): HA 4.786 4.786 4.524 0.262 RESID 32 (V): C 175.124 175.124 174.324 0.800 RESID 32 (V): CA 59.863 59.863 60.471 -0.608 RESID 32 (V): CB 39.829 39.829 36.450 3.379 RESID 32 (V): H 8.966 8.966 8.822 0.144 RESID 33 (T): N 118.645 118.645 117.485 1.160 RESID 33 (T): HA 5.061 5.061 4.855 0.206 RESID 33 (T): C 174.171 174.171 172.851 1.320 RESID 33 (T): CA 65.278 65.278 62.050 3.228 RESID 33 (T): CB 72.059 72.059 70.125 1.934 RESID 33 (T): H 8.235 8.235 8.115 0.120 RESID 34 (A): N 129.128 129.128 128.150 0.978 RESID 34 (A): HA 5.572 5.572 5.496 0.076 RESID 34 (A): C 175.686 175.686 174.852 0.834 RESID 34 (A): CA 53.056 53.056 49.254 3.802 RESID 34 (A): CB 25.034 25.034 22.990 2.044 RESID 34 (A): H 9.777 9.777 9.403 0.374 RESID 35 (H): N 116.059 116.059 117.841 -1.782 RESID 35 (H): HA 5.511 5.511 5.128 0.383 RESID 35 (H): C 174.302 174.302 173.435 0.867 RESID 35 (H): CA 57.051 57.051 55.872 1.179 RESID 35 (H): CB 36.686 36.686 33.790 2.896 RESID 35 (H): H 7.712 7.712 8.520 -0.808 RESID 36 (I): N 119.551 119.551 126.154 -6.603 RESID 36 (I): HA 4.509 4.509 4.321 0.188 RESID 36 (I): C 175.686 175.686 175.347 0.339 RESID 36 (I): CA 62.671 62.671 60.801 1.870 RESID 36 (I): CB 41.175 41.175 39.199 1.976 RESID 36 (I): H 9.509 9.509 8.695 0.814 RESID 37 (S): N 120.084 120.084 124.021 -3.937 RESID 37 (S): HA 4.543 4.543 4.528 0.015 RESID 37 (S): C 175.073 175.073 175.838 -0.765 RESID 37 (S): CA 61.428 61.428 58.968 2.460 RESID 37 (S): CB 69.228 69.228 63.904 5.324 RESID 37 (S): H 8.427 8.427 8.812 -0.385 RESID 38 (G): N 112.268 112.268 108.509 3.759 RESID 38 (G): C 176.124 176.124 175.981 0.143 RESID 38 (G): CA 49.294 49.294 46.484 2.810 RESID 38 (G): H 9.059 9.059 8.642 0.417 RESID 39 (K): N 121.027 121.027 121.631 -0.604 RESID 39 (K): HA 4.111 4.111 4.262 -0.151 RESID 39 (K): C 178.155 178.155 178.446 -0.291 RESID 39 (K): CA 61.553 61.553 59.028 2.525 RESID 39 (K): CB 37.222 37.222 32.435 4.787 RESID 39 (K): H 8.346 8.346 8.004 0.342 RESID 40 (M): N 118.288 118.288 116.069 2.219 RESID 40 (M): HA 4.281 4.281 4.427 -0.146 RESID 40 (M): C 177.179 177.179 178.085 -0.906 RESID 40 (M): CA 58.000 58.000 57.279 0.721 RESID 40 (M): CB 36.025 36.025 30.905 5.120 RESID 40 (M): H 7.741 7.741 8.167 -0.426 RESID 41 (R): N 119.988 119.988 121.283 -1.295 RESID 41 (R): HA 4.061 4.061 4.235 -0.174 RESID 41 (R): C 177.749 177.749 178.424 -0.675 RESID 41 (R): CA 59.536 59.536 58.442 1.094 RESID 41 (R): CB 32.096 32.096 30.087 2.009 RESID 41 (R): H 7.948 7.948 7.705 0.243 RESID 42 (K): N 119.136 119.136 119.122 0.014 RESID 42 (K): HA 4.078 4.078 4.258 -0.180 RESID 42 (K): C 176.430 176.430 178.185 -1.755 RESID 42 (K): CA 58.518 58.518 58.285 0.233 RESID 42 (K): CB 37.089 37.089 32.666 4.423 RESID 42 (K): H 7.895 7.895 7.739 0.156 RESID 43 (N): N 116.823 116.823 117.275 -0.452 RESID 43 (N): HA 4.666 4.666 4.669 -0.003 RESID 43 (N): C 174.310 174.310 173.986 0.324 RESID 43 (N): CA 54.942 54.942 53.880 1.062 RESID 43 (N): CB 43.371 43.371 39.504 3.868 RESID 43 (N): H 7.840 7.840 8.087 -0.247 RESID 44 (Y): N 118.475 118.475 118.078 0.397 RESID 44 (Y): HA 4.357 4.357 4.484 -0.127 RESID 44 (Y): C 175.072 175.072 173.610 1.462 RESID 44 (Y): CA 59.757 59.757 57.293 2.464 RESID 44 (Y): CB 42.222 42.222 40.532 1.690 RESID 44 (Y): H 7.701 7.701 7.358 0.343 RESID 45 (I): N 123.061 123.061 123.804 -0.743 RESID 45 (I): HA 3.912 3.912 3.827 0.085 RESID 45 (I): C 174.790 174.790 175.726 -0.936 RESID 45 (I): CA 62.935 62.935 62.407 0.528 RESID 45 (I): CB 40.718 40.718 38.902 1.816 RESID 45 (I): H 7.538 7.538 7.703 -0.165 RESID 46 (R): N 125.163 125.163 122.148 3.015 RESID 46 (R): HA 4.188 4.188 4.098 0.090 RESID 46 (R): C 174.870 174.870 175.487 -0.617 RESID 46 (R): CA 57.489 57.489 56.693 0.796 RESID 46 (R): CB 35.647 35.647 30.422 5.226 RESID 46 (R): H 8.105 8.105 8.251 -0.146 RESID 47 (I): N 126.439 126.439 120.200 6.239 RESID 47 (I): HA 3.974 3.974 4.100 -0.126 RESID 47 (I): C 173.723 173.723 176.190 -2.467 RESID 47 (I): CA 62.212 62.212 60.606 1.606 RESID 47 (I): CB 42.293 42.293 38.484 3.809 RESID 47 (I): H 8.072 8.072 8.212 -0.140 RESID 48 (L): N 127.845 127.845 128.358 -0.513 RESID 48 (L): HA 4.721 4.721 4.491 0.230 RESID 48 (L): C 177.100 177.100 176.735 0.365 RESID 48 (L): CA 55.642 55.642 53.994 1.648 RESID 48 (L): CB 48.008 48.008 42.810 5.197 RESID 48 (L): H 8.662 8.662 8.307 0.355 RESID 49 (T): N 115.775 115.775 116.519 -0.744 RESID 49 (T): HA 3.611 3.611 4.193 -0.582 RESID 49 (T): C 175.507 175.507 175.147 0.360 RESID 49 (T): CA 67.651 67.651 63.824 3.827 RESID 49 (T): CB 71.174 71.174 69.161 2.013 RESID 49 (T): H 8.281 8.281 8.047 0.234 RESID 50 (G): N 116.246 116.246 116.543 -0.297 RESID 50 (G): C 174.433 174.433 172.799 1.634 RESID 50 (G): CA 46.879 46.879 44.969 1.910 RESID 50 (G): H 9.211 9.211 9.005 0.206 RESID 51 (D): N 121.695 121.695 121.523 0.172 RESID 51 (D): HA 4.575 4.575 4.667 -0.092 RESID 51 (D): C 175.571 175.571 175.495 0.076 RESID 51 (D): CA 58.451 58.451 53.942 4.509 RESID 51 (D): CB 45.469 45.469 43.017 2.452 RESID 51 (D): H 8.114 8.114 7.746 0.368 RESID 52 (K): N 121.380 121.380 125.958 -4.578 RESID 52 (K): HA 5.094 5.094 4.528 0.566 RESID 52 (K): C 176.630 176.630 175.738 0.892 RESID 52 (K): CA 57.092 57.092 57.092 0.000 RESID 52 (K): CB 36.907 36.907 32.262 4.645 RESID 52 (K): H 8.504 8.504 8.061 0.443 RESID 53 (V): N 115.067 115.067 119.932 -4.865 RESID 53 (V): HA 5.183 5.183 5.239 -0.056 RESID 53 (V): C 174.865 174.865 174.383 0.482 RESID 53 (V): CA 59.042 59.042 58.333 0.709 RESID 53 (V): CB 38.523 38.523 35.533 2.990 RESID 53 (V): H 8.730 8.730 9.148 -0.418 RESID 54 (R): N 118.772 118.772 121.276 -2.504 RESID 54 (R): HA 4.894 4.894 4.609 0.285 RESID 54 (R): C 175.140 175.140 175.122 0.018 RESID 54 (R): CA 56.636 56.636 55.142 1.494 RESID 54 (R): CB 37.543 37.543 31.280 6.263 RESID 54 (R): H 8.208 8.208 8.964 -0.756 RESID 55 (V): N 121.560 121.560 127.220 -5.660 RESID 55 (V): HA 4.742 4.742 5.153 -0.411 RESID 55 (V): C 173.816 173.816 175.366 -1.550 RESID 55 (V): CA 60.803 60.803 60.689 0.114 RESID 55 (V): CB 36.721 36.721 33.948 2.773 RESID 55 (V): H 8.961 8.961 8.792 0.169 RESID 56 (E): N 126.127 126.127 123.619 2.508 RESID 56 (E): HA 4.903 4.903 5.287 -0.384 RESID 56 (E): C 176.010 176.010 175.871 0.139 RESID 56 (E): CA 55.767 55.767 54.085 1.682 RESID 56 (E): CB 36.230 36.230 31.788 4.442 RESID 56 (E): H 9.296 9.296 8.328 0.968 RESID 57 (L): N 129.725 129.725 126.461 3.264 RESID 57 (L): HA 4.731 4.731 4.922 -0.191 RESID 57 (L): C 175.520 175.520 177.289 -1.769 RESID 57 (L): CA 56.187 56.187 54.350 1.837 RESID 57 (L): CB 46.040 46.040 43.328 2.712 RESID 57 (L): H 9.057 9.057 8.313 0.744 RESID 58 (T): N 114.373 114.373 111.695 2.678 RESID 58 (T): HA 4.684 4.684 5.017 -0.333 RESID 58 (T): CA 59.837 59.837 58.750 1.087 RESID 58 (T): CB 71.774 71.774 70.213 1.562 RESID 58 (T): H 8.645 8.645 8.118 0.527 RESID 59 (P): HA 4.116 4.116 4.409 -0.293 RESID 59 (P): C 176.717 176.717 177.031 -0.314 RESID 59 (P): CA 67.329 67.329 64.538 2.791 RESID 59 (P): CB 36.396 36.396 31.676 4.720 RESID 60 (Y): N 113.100 113.100 117.427 -4.327 RESID 60 (Y): HA 4.433 4.433 4.330 0.103 RESID 60 (Y): C 175.684 175.684 174.492 1.192 RESID 60 (Y): CA 59.054 59.054 59.149 -0.095 RESID 60 (Y): CB 42.345 42.345 38.900 3.445 RESID 60 (Y): H 7.057 7.057 8.180 -1.123 RESID 61 (D): N 118.239 118.239 113.991 4.248 RESID 61 (D): HA 4.707 4.707 4.676 0.031 RESID 61 (D): C 175.155 175.155 175.860 -0.705 RESID 61 (D): CA 57.236 57.236 53.908 3.328 RESID 61 (D): CB 45.118 45.118 38.626 6.492 RESID 61 (D): H 7.349 7.349 7.937 -0.588 RESID 62 (L): N 124.571 124.571 120.328 4.243 RESID 62 (L): HA 4.400 4.400 3.970 0.430 RESID 62 (L): C 176.534 176.534 178.334 -1.800 RESID 62 (L): CA 57.064 57.064 57.496 -0.432 RESID 62 (L): CB 45.466 45.466 41.648 3.817 RESID 62 (L): H 8.713 8.713 8.630 0.083 RESID 63 (S): N 113.199 113.199 109.626 3.573 RESID 63 (S): HA 4.672 4.672 4.215 0.457 RESID 63 (S): C 174.199 174.199 174.296 -0.097 RESID 63 (S): CA 60.593 60.593 59.973 0.620 RESID 63 (S): CB 69.233 69.233 62.721 6.512 RESID 63 (S): H 8.515 8.515 8.305 0.210 RESID 64 (K): N 122.388 122.388 119.308 3.080 RESID 64 (K): HA 5.463 5.463 5.142 0.321 RESID 64 (K): C 174.870 174.870 175.121 -0.251 RESID 64 (K): CA 55.588 55.588 55.585 0.003 RESID 64 (K): CB 41.159 41.159 37.244 3.915 RESID 64 (K): H 7.646 7.646 7.821 -0.175 RESID 65 (G): N 103.185 103.185 108.415 -5.230 RESID 65 (G): C 171.434 171.434 172.262 -0.828 RESID 65 (G): CA 48.285 48.285 45.328 2.957 RESID 65 (G): H 7.803 7.803 8.813 -1.010 RESID 66 (R): N 118.652 118.652 117.320 1.332 RESID 66 (R): HA 4.966 4.966 4.869 0.097 RESID 66 (R): C 175.315 175.315 174.564 0.751 RESID 66 (R): CA 54.935 54.935 54.404 0.531 RESID 66 (R): CB 37.020 37.020 33.958 3.062 RESID 66 (R): H 8.468 8.468 8.220 0.248 RESID 67 (I): N 125.685 125.685 121.545 4.140 RESID 67 (I): HA 4.523 4.523 4.803 -0.280 RESID 67 (I): C 175.888 175.888 175.136 0.752 RESID 67 (I): CA 64.978 64.978 60.613 4.365 RESID 67 (I): CB 43.673 43.673 40.832 2.841 RESID 67 (I): H 9.078 9.078 8.058 1.020 RESID 68 (T): N 117.575 117.575 118.511 -0.936 RESID 68 (T): HA 4.485 4.485 4.500 -0.014 RESID 68 (T): C 174.989 174.989 173.558 1.431 RESID 68 (T): CA 64.174 64.174 61.553 2.621 RESID 68 (T): CB 72.920 72.920 69.880 3.040 RESID 68 (T): H 8.649 8.649 8.416 0.233 RESID 69 (Y): N 122.143 122.143 121.822 0.321 RESID 69 (Y): HA 4.591 4.591 4.347 0.244 RESID 69 (Y): C 172.880 172.880 173.129 -0.249 RESID 69 (Y): CA 62.804 62.804 59.014 3.790 RESID 69 (Y): CB 45.410 45.410 39.145 6.265 RESID 69 (Y): H 7.538 7.538 8.223 -0.685 RESID 70 (R): N 126.202 126.202 123.990 2.212 RESID 70 (R): HA 4.616 4.616 5.128 -0.512 RESID 70 (R): C 173.644 173.644 173.779 -0.135 RESID 70 (R): CA 57.871 57.871 54.468 3.404 RESID 70 (R): CB 36.386 36.386 33.865 2.521 RESID 70 (R): H 7.716 7.716 7.511 0.205 RESID 71 (A): N 128.442 128.442 122.916 5.526 RESID 71 (A): HA 4.096 4.096 4.672 -0.576 RESID 71 (A): C 176.753 176.753 175.435 1.318 RESID 71 (A): CA 55.266 55.266 50.943 4.323 RESID 71 (A): CB 21.211 21.211 21.685 -0.474 RESID 71 (A): H 8.456 8.456 8.725 -0.269 N HA C CA CB H RESID 3 (K): 3.396 -0.118 1.371 4.383 3.355 0.397 RESID 4 (E): 0.453 0.220 1.830 1.532 6.175 -0.479 RESID 5 (D): -0.040 0.024 1.338 4.355 3.155 0.241 RESID 6 (S): -0.117 -0.060 0.247 4.737 4.848 -0.323 RESID 7 (F): 0.872 0.113 -0.599 1.224 0.771 0.563 RESID 8 (E): -0.471 -0.031 0.522 1.759 5.007 -0.324 RESID 9 (M): -0.854 0.076 0.325 2.623 5.768 0.081 RESID 10 (E): -1.922 -0.280 -0.535 0.994 4.965 0.223 RESID 11 (G): -2.114 ----- -1.251 2.932 ----- -0.094 RESID 12 (T): -0.252 0.161 0.456 2.271 3.465 0.266 RESID 13 (V): 2.275 -0.502 2.106 6.044 4.503 0.866 RESID 14 (V): -0.066 0.263 1.191 3.160 5.566 1.034 RESID 15 (D): -3.717 0.292 0.478 2.117 2.726 -0.260 RESID 16 (T): -0.711 -0.303 -0.713 2.845 2.642 0.218 RESID 17 (L): -0.043 -0.264 ----- 1.972 -1.299 -0.247 RESID 18 (P): ----- -0.314 -0.338 2.602 4.739 ----- RESID 19 (N): -1.104 -0.165 0.951 3.293 3.891 -0.025 RESID 20 (T): 3.068 0.201 -0.253 2.477 2.503 0.315 RESID 21 (M): -0.749 0.793 1.792 0.775 1.089 -0.611 RESID 22 (F): 0.259 -0.107 1.264 2.349 4.848 -0.113 RESID 23 (R): 1.342 0.082 1.882 1.161 1.591 -0.056 RESID 24 (V): 3.067 -0.305 -0.319 2.886 3.559 0.843 RESID 25 (E): 1.126 0.064 0.608 0.567 3.746 0.050 RESID 26 (L): 5.537 0.084 2.122 2.629 5.038 0.307 RESID 27 (E): -0.191 0.245 -0.426 1.905 5.368 0.028 RESID 28 (N): -2.904 0.030 1.443 1.420 4.185 -0.854 RESID 29 (G): 3.302 ----- 0.839 2.520 ----- 0.585 RESID 30 (H): -1.204 -0.238 0.369 2.663 0.393 -0.755 RESID 31 (V): 0.772 0.603 1.853 0.972 0.319 -0.046 RESID 32 (V): -4.125 0.262 0.800 -0.608 3.379 0.144 RESID 33 (T): 1.160 0.206 1.320 3.228 1.934 0.120 RESID 34 (A): 0.978 0.076 0.834 3.802 2.044 0.374 RESID 35 (H): -1.782 0.383 0.867 1.179 2.896 -0.808 RESID 36 (I): -6.603 0.188 0.339 1.870 1.976 0.814 RESID 37 (S): -3.937 0.015 -0.765 2.460 5.324 -0.385 RESID 38 (G): 3.759 ----- 0.143 2.810 ----- 0.417 RESID 39 (K): -0.604 -0.151 -0.291 2.525 4.787 0.342 RESID 40 (M): 2.219 -0.146 -0.906 0.721 5.120 -0.426 RESID 41 (R): -1.295 -0.174 -0.675 1.094 2.009 0.243 RESID 42 (K): 0.014 -0.180 -1.755 0.233 4.423 0.156 RESID 43 (N): -0.452 -0.003 0.324 1.062 3.868 -0.247 RESID 44 (Y): 0.397 -0.127 1.462 2.464 1.690 0.343 RESID 45 (I): -0.743 0.085 -0.936 0.528 1.816 -0.165 RESID 46 (R): 3.015 0.090 -0.617 0.796 5.226 -0.146 RESID 47 (I): 6.239 -0.126 -2.467 1.606 3.809 -0.140 RESID 48 (L): -0.513 0.230 0.365 1.648 5.197 0.355 RESID 49 (T): -0.744 -0.582 0.360 3.827 2.013 0.234 RESID 50 (G): -0.297 ----- 1.634 1.910 ----- 0.206 RESID 51 (D): 0.172 -0.092 0.076 4.509 2.452 0.368 RESID 52 (K): -4.578 0.566 0.892 0.000 4.645 0.443 RESID 53 (V): -4.865 -0.056 0.482 0.709 2.990 -0.418 RESID 54 (R): -2.504 0.285 0.018 1.494 6.263 -0.756 RESID 55 (V): -5.660 -0.411 -1.550 0.114 2.773 0.169 RESID 56 (E): 2.508 -0.384 0.139 1.682 4.442 0.968 RESID 57 (L): 3.264 -0.191 -1.769 1.837 2.712 0.744 RESID 58 (T): 2.678 -0.333 ----- 1.087 1.562 0.527 RESID 59 (P): ----- -0.293 -0.314 2.791 4.720 ----- RESID 60 (Y): -4.327 0.103 1.192 -0.095 3.445 -1.123 RESID 61 (D): 4.248 0.031 -0.705 3.328 6.492 -0.588 RESID 62 (L): 4.243 0.430 -1.800 -0.432 3.817 0.083 RESID 63 (S): 3.573 0.457 -0.097 0.620 6.512 0.210 RESID 64 (K): 3.080 0.321 -0.251 0.003 3.915 -0.175 RESID 65 (G): -5.230 ----- -0.828 2.957 ----- -1.010 RESID 66 (R): 1.332 0.097 0.751 0.531 3.062 0.248 RESID 67 (I): 4.140 -0.280 0.752 4.365 2.841 1.020 RESID 68 (T): -0.936 -0.014 1.431 2.621 3.040 0.233 RESID 69 (Y): 0.321 0.244 -0.249 3.790 6.265 -0.685 RESID 70 (R): 2.212 -0.512 -0.135 3.404 2.521 0.205 RESID 71 (A): 5.526 -0.576 1.318 4.323 -0.474 -0.269 DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 68 Average Difference: -0.190 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 75 Average Difference: 0.004 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 68 Average Difference: -0.283 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 2.517 ppm Count: 70 Average Difference: -2.104 +/- 1.391 ppm DATA CS_STAT_INFO CB RMS: 3.922 ppm Count: 65 Average Difference: -3.527 +/- 1.728 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 68 Average Difference: -0.058 +/- 0.489 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 115.382 0.962 RESID 2 (S): HA 4.543 4.543 4.238 0.305 RESID 2 (S): C 174.500 174.500 173.271 1.229 RESID 2 (S): CA 61.592 61.592 58.567 3.025 RESID 2 (S): CB 68.657 68.657 63.228 5.429 RESID 2 (S): H 8.756 8.756 7.982 0.774 RESID 3 (K): N 123.531 123.531 122.869 0.662 RESID 3 (K): HA 4.325 4.325 4.353 -0.028 RESID 3 (K): C 176.570 176.570 176.160 0.410 RESID 3 (K): CA 59.818 59.818 56.163 3.655 RESID 3 (K): CB 37.493 37.493 33.044 4.449 RESID 3 (K): H 8.582 8.582 8.233 0.349 RESID 4 (E): N 121.085 121.085 120.794 0.291 RESID 4 (E): HA 4.342 4.342 4.532 -0.190 RESID 4 (E): C 176.071 176.071 175.038 1.033 RESID 4 (E): CA 59.923 59.923 56.396 3.527 RESID 4 (E): CB 34.420 34.420 30.709 3.711 RESID 4 (E): H 8.488 8.488 8.424 0.064 RESID 5 (D): N 120.965 120.965 120.562 0.403 RESID 5 (D): HA 4.654 4.654 4.848 -0.194 RESID 5 (D): C 175.760 175.760 174.565 1.195 RESID 5 (D): CA 57.262 57.262 53.979 3.283 RESID 5 (D): CB 45.605 45.605 42.053 3.552 RESID 5 (D): H 8.235 8.235 8.290 -0.055 RESID 6 (S): N 114.678 114.678 114.467 0.211 RESID 6 (S): HA 4.783 4.783 4.934 -0.151 RESID 6 (S): C 173.417 173.417 173.072 0.345 RESID 6 (S): CA 62.802 62.802 57.362 5.440 RESID 6 (S): CB 69.115 69.115 65.016 4.099 RESID 6 (S): H 8.018 8.018 7.811 0.207 RESID 7 (F): N 119.686 119.686 119.025 0.661 RESID 7 (F): HA 4.861 4.861 4.818 0.043 RESID 7 (F): C 173.245 173.245 174.204 -0.959 RESID 7 (F): CA 58.422 58.422 57.237 1.185 RESID 7 (F): CB 44.730 44.730 44.056 0.674 RESID 7 (F): H 8.612 8.612 8.196 0.416 RESID 8 (E): N 119.627 119.627 119.882 -0.255 RESID 8 (E): HA 5.395 5.395 5.410 -0.015 RESID 8 (E): C 176.059 176.059 175.352 0.707 RESID 8 (E): CA 56.352 56.352 54.726 1.626 RESID 8 (E): CB 37.409 37.409 32.955 4.454 RESID 8 (E): H 8.362 8.362 8.672 -0.310 RESID 9 (M): N 121.547 121.547 121.811 -0.264 RESID 9 (M): HA 4.796 4.796 4.788 0.008 RESID 9 (M): C 174.247 174.247 173.718 0.529 RESID 9 (M): CA 57.733 57.733 55.103 2.630 RESID 9 (M): CB 42.776 42.776 37.580 5.196 RESID 9 (M): H 8.895 8.895 9.178 -0.283 RESID 10 (E): N 122.112 122.112 122.330 -0.218 RESID 10 (E): HA 4.988 4.988 5.429 -0.441 RESID 10 (E): C 176.016 176.016 176.484 -0.468 RESID 10 (E): CA 56.685 56.685 55.340 1.345 RESID 10 (E): CB 35.792 35.792 31.326 4.466 RESID 10 (E): H 8.820 8.820 8.591 0.229 RESID 11 (G): N 106.766 106.766 109.840 -3.074 RESID 11 (G): C 171.420 171.420 172.506 -1.086 RESID 11 (G): CA 48.108 48.108 45.114 2.994 RESID 11 (G): H 8.771 8.771 8.997 -0.226 RESID 12 (T): N 116.018 116.018 116.065 -0.047 RESID 12 (T): HA 5.118 5.118 5.078 0.040 RESID 12 (T): C 174.240 174.240 173.709 0.531 RESID 12 (T): CA 64.101 64.101 60.742 3.359 RESID 12 (T): CB 74.309 74.309 71.496 2.813 RESID 12 (T): H 8.434 8.434 8.178 0.256 RESID 13 (V): N 127.555 127.555 125.194 2.361 RESID 13 (V): HA 4.019 4.019 4.442 -0.423 RESID 13 (V): C 176.464 176.464 174.296 2.168 RESID 13 (V): CA 67.667 67.667 61.803 5.864 RESID 13 (V): CB 36.001 36.001 31.677 4.324 RESID 13 (V): H 9.177 9.177 8.260 0.917 RESID 14 (V): N 124.300 124.300 124.809 -0.509 RESID 14 (V): HA 4.659 4.659 4.434 0.225 RESID 14 (V): C 175.424 175.424 173.854 1.570 RESID 14 (V): CA 64.017 64.017 61.419 2.598 RESID 14 (V): CB 37.769 37.769 31.929 5.840 RESID 14 (V): H 9.240 9.240 8.613 0.627 RESID 15 (D): N 117.873 117.873 123.784 -5.911 RESID 15 (D): HA 5.000 5.000 4.658 0.342 RESID 15 (D): C 175.239 175.239 174.474 0.765 RESID 15 (D): CA 56.485 56.485 54.685 1.800 RESID 15 (D): CB 47.198 47.198 44.124 3.074 RESID 15 (D): H 7.912 7.912 8.155 -0.243 RESID 16 (T): N 115.850 115.850 118.607 -2.757 RESID 16 (T): HA 4.415 4.415 4.679 -0.264 RESID 16 (T): C 172.752 172.752 173.499 -0.747 RESID 16 (T): CA 64.002 64.002 61.764 2.238 RESID 16 (T): CB 73.042 73.042 69.373 3.669 RESID 16 (T): H 8.666 8.666 8.427 0.239 RESID 17 (L): N 124.937 124.937 127.731 -2.794 RESID 17 (L): HA 4.697 4.697 4.884 -0.187 RESID 17 (L): CA 53.254 53.254 51.602 1.652 RESID 17 (L): CB 43.502 43.502 42.450 1.052 RESID 17 (L): H 7.894 7.894 8.450 -0.556 RESID 18 (P): HA 4.372 4.372 4.595 -0.223 RESID 18 (P): C 175.846 175.846 176.068 -0.222 RESID 18 (P): CA 65.227 65.227 62.607 2.620 RESID 18 (P): CB 36.953 36.953 32.276 4.678 RESID 19 (N): N 114.919 114.919 116.317 -1.398 RESID 19 (N): HA 4.345 4.345 4.488 -0.143 RESID 19 (N): C 175.137 175.137 174.270 0.867 RESID 19 (N): CA 56.781 56.781 53.592 3.189 RESID 19 (N): CB 41.332 41.332 36.884 4.448 RESID 19 (N): H 8.714 8.714 8.715 -0.001 RESID 20 (T): N 110.616 110.616 107.580 3.036 RESID 20 (T): HA 3.881 3.881 3.661 0.220 RESID 20 (T): C 172.384 172.384 172.378 0.006 RESID 20 (T): CA 65.985 65.985 63.233 2.752 RESID 20 (T): CB 70.012 70.012 67.345 2.667 RESID 20 (T): H 8.579 8.579 8.249 0.330 RESID 21 (M): N 115.910 115.910 117.541 -1.631 RESID 21 (M): HA 5.074 5.074 4.533 0.541 RESID 21 (M): C 175.080 175.080 173.327 1.753 RESID 21 (M): CA 54.347 54.347 53.712 0.635 RESID 21 (M): CB 38.359 38.359 37.221 1.138 RESID 21 (M): H 6.314 6.314 6.833 -0.519 RESID 22 (F): N 115.989 115.989 117.259 -1.270 RESID 22 (F): HA 4.997 4.997 4.990 0.007 RESID 22 (F): C 174.953 174.953 173.810 1.143 RESID 22 (F): CA 59.491 59.491 56.884 2.607 RESID 22 (F): CB 48.216 48.216 43.004 5.212 RESID 22 (F): H 8.744 8.744 8.936 -0.192 RESID 23 (R): N 122.523 122.523 121.008 1.515 RESID 23 (R): HA 5.236 5.236 5.012 0.224 RESID 23 (R): C 175.828 175.828 174.276 1.552 RESID 23 (R): CA 56.069 56.069 55.250 0.819 RESID 23 (R): CB 35.838 35.838 33.208 2.630 RESID 23 (R): H 8.661 8.661 8.314 0.347 RESID 24 (V): N 126.448 126.448 125.358 1.090 RESID 24 (V): HA 4.684 4.684 4.984 -0.300 RESID 24 (V): C 173.637 173.637 174.093 -0.456 RESID 24 (V): CA 62.771 62.771 59.283 3.488 RESID 24 (V): CB 39.529 39.529 35.288 4.241 RESID 24 (V): H 9.342 9.342 9.079 0.263 RESID 25 (E): N 128.611 128.611 129.272 -0.661 RESID 25 (E): HA 4.713 4.713 4.552 0.161 RESID 25 (E): C 176.160 176.160 175.715 0.445 RESID 25 (E): CA 56.381 56.381 55.912 0.469 RESID 25 (E): CB 35.171 35.171 30.925 4.246 RESID 25 (E): H 9.125 9.125 9.123 0.002 RESID 26 (L): N 129.185 129.185 125.570 3.615 RESID 26 (L): HA 4.829 4.829 4.725 0.104 RESID 26 (L): C 179.291 179.291 177.261 2.030 RESID 26 (L): CA 57.138 57.138 53.902 3.236 RESID 26 (L): CB 47.294 47.294 41.915 5.379 RESID 26 (L): H 9.305 9.305 8.452 0.853 RESID 27 (E): N 119.943 119.943 120.656 -0.713 RESID 27 (E): HA 4.138 4.138 3.920 0.218 RESID 27 (E): C 175.981 175.981 176.450 -0.469 RESID 27 (E): CA 60.345 60.345 58.633 1.712 RESID 27 (E): CB 34.022 34.022 28.605 5.418 RESID 27 (E): H 8.624 8.624 8.542 0.082 RESID 28 (N): N 114.077 114.077 117.045 -2.968 RESID 28 (N): HA 4.636 4.636 4.607 0.029 RESID 28 (N): C 176.489 176.489 175.238 1.251 RESID 28 (N): CA 55.309 55.309 53.533 1.776 RESID 28 (N): CB 42.187 42.187 37.410 4.777 RESID 28 (N): H 7.268 7.268 8.163 -0.895 RESID 29 (G): N 108.202 108.202 104.615 3.587 RESID 29 (G): C 174.446 174.446 173.695 0.751 RESID 29 (G): CA 47.322 47.322 44.944 2.378 RESID 29 (G): H 8.367 8.367 7.907 0.460 RESID 30 (H): N 119.105 119.105 120.076 -0.971 RESID 30 (H): HA 4.715 4.715 4.977 -0.262 RESID 30 (H): C 173.468 173.468 173.263 0.205 RESID 30 (H): CA 58.053 58.053 54.889 3.164 RESID 30 (H): CB 33.709 33.709 33.253 0.456 RESID 30 (H): H 7.954 7.954 8.529 -0.575 RESID 31 (V): N 124.046 124.046 122.422 1.624 RESID 31 (V): HA 5.051 5.051 4.272 0.779 RESID 31 (V): C 176.209 176.209 173.439 2.770 RESID 31 (V): CA 62.570 62.570 60.196 2.374 RESID 31 (V): CB 35.054 35.054 34.538 0.516 RESID 31 (V): H 8.601 8.601 7.759 0.842 RESID 32 (V): N 120.179 120.179 125.085 -4.906 RESID 32 (V): HA 4.786 4.786 4.365 0.421 RESID 32 (V): C 175.124 175.124 174.316 0.808 RESID 32 (V): CA 59.863 59.863 60.517 -0.654 RESID 32 (V): CB 39.829 39.829 36.077 3.752 RESID 32 (V): H 8.966 8.966 8.959 0.007 RESID 33 (T): N 118.645 118.645 118.506 0.139 RESID 33 (T): HA 5.061 5.061 5.038 0.023 RESID 33 (T): C 174.171 174.171 173.107 1.064 RESID 33 (T): CA 65.278 65.278 61.613 3.665 RESID 33 (T): CB 72.059 72.059 70.278 1.780 RESID 33 (T): H 8.235 8.235 8.005 0.230 RESID 34 (A): N 129.128 129.128 126.392 2.736 RESID 34 (A): HA 5.572 5.572 5.354 0.218 RESID 34 (A): C 175.686 175.686 174.742 0.944 RESID 34 (A): CA 53.056 53.056 50.591 2.465 RESID 34 (A): CB 25.034 25.034 22.855 2.179 RESID 34 (A): H 9.777 9.777 9.103 0.674 RESID 35 (H): N 116.059 116.059 118.669 -2.610 RESID 35 (H): HA 5.511 5.511 5.310 0.201 RESID 35 (H): C 174.302 174.302 174.119 0.183 RESID 35 (H): CA 57.051 57.051 55.121 1.930 RESID 35 (H): CB 36.686 36.686 33.008 3.678 RESID 35 (H): H 7.712 7.712 8.666 -0.954 RESID 36 (I): N 119.551 119.551 125.326 -5.775 RESID 36 (I): HA 4.509 4.509 3.954 0.555 RESID 36 (I): C 175.686 175.686 175.368 0.318 RESID 36 (I): CA 62.671 62.671 61.422 1.249 RESID 36 (I): CB 41.175 41.175 39.175 2.001 RESID 36 (I): H 9.509 9.509 8.440 1.069 RESID 37 (S): N 120.084 120.084 119.295 0.789 RESID 37 (S): HA 4.543 4.543 4.607 -0.064 RESID 37 (S): C 175.073 175.073 175.907 -0.834 RESID 37 (S): CA 61.428 61.428 58.763 2.665 RESID 37 (S): CB 69.228 69.228 64.232 4.996 RESID 37 (S): H 8.427 8.427 8.215 0.212 RESID 38 (G): N 112.268 112.268 108.201 4.067 RESID 38 (G): C 176.124 176.124 175.798 0.326 RESID 38 (G): CA 49.294 49.294 45.837 3.458 RESID 38 (G): H 9.059 9.059 8.501 0.558 RESID 39 (K): N 121.027 121.027 122.039 -1.012 RESID 39 (K): HA 4.111 4.111 3.991 0.120 RESID 39 (K): C 178.155 178.155 178.029 0.126 RESID 39 (K): CA 61.553 61.553 58.926 2.627 RESID 39 (K): CB 37.222 37.222 32.203 5.019 RESID 39 (K): H 8.346 8.346 8.436 -0.090 RESID 40 (M): N 118.288 118.288 117.347 0.941 RESID 40 (M): HA 4.281 4.281 4.300 -0.019 RESID 40 (M): C 177.179 177.179 178.228 -1.049 RESID 40 (M): CA 58.000 58.000 58.690 -0.690 RESID 40 (M): CB 36.025 36.025 32.817 3.208 RESID 40 (M): H 7.741 7.741 7.623 0.118 RESID 41 (R): N 119.988 119.988 120.626 -0.638 RESID 41 (R): HA 4.061 4.061 4.225 -0.164 RESID 41 (R): C 177.749 177.749 178.255 -0.506 RESID 41 (R): CA 59.536 59.536 59.251 0.285 RESID 41 (R): CB 32.096 32.096 30.217 1.879 RESID 41 (R): H 7.948 7.948 8.431 -0.483 RESID 42 (K): N 119.136 119.136 117.393 1.743 RESID 42 (K): HA 4.078 4.078 4.190 -0.112 RESID 42 (K): C 176.430 176.430 178.169 -1.739 RESID 42 (K): CA 58.518 58.518 58.489 0.029 RESID 42 (K): CB 37.089 37.089 32.572 4.517 RESID 42 (K): H 7.895 7.895 7.732 0.163 RESID 43 (N): N 116.823 116.823 115.501 1.322 RESID 43 (N): HA 4.666 4.666 4.610 0.056 RESID 43 (N): C 174.310 174.310 175.855 -1.545 RESID 43 (N): CA 54.942 54.942 54.276 0.666 RESID 43 (N): CB 43.371 43.371 39.742 3.629 RESID 43 (N): H 7.840 7.840 7.692 0.148 RESID 44 (Y): N 118.475 118.475 115.530 2.945 RESID 44 (Y): HA 4.357 4.357 4.220 0.137 RESID 44 (Y): C 175.072 175.072 174.057 1.015 RESID 44 (Y): CA 59.757 59.757 59.713 0.044 RESID 44 (Y): CB 42.222 42.222 36.173 6.048 RESID 44 (Y): H 7.701 7.701 8.532 -0.831 RESID 45 (I): N 123.061 123.061 119.822 3.239 RESID 45 (I): HA 3.912 3.912 4.284 -0.372 RESID 45 (I): C 174.790 174.790 174.692 0.098 RESID 45 (I): CA 62.935 62.935 59.940 2.995 RESID 45 (I): CB 40.718 40.718 41.333 -0.615 RESID 45 (I): H 7.538 7.538 7.657 -0.119 RESID 46 (R): N 125.163 125.163 126.236 -1.073 RESID 46 (R): HA 4.188 4.188 4.085 0.103 RESID 46 (R): C 174.870 174.870 175.632 -0.762 RESID 46 (R): CA 57.489 57.489 56.372 1.117 RESID 46 (R): CB 35.647 35.647 30.313 5.334 RESID 46 (R): H 8.105 8.105 8.269 -0.164 RESID 47 (I): N 126.439 126.439 123.117 3.322 RESID 47 (I): HA 3.974 3.974 4.053 -0.079 RESID 47 (I): C 173.723 173.723 175.883 -2.160 RESID 47 (I): CA 62.212 62.212 60.606 1.606 RESID 47 (I): CB 42.293 42.293 39.403 2.890 RESID 47 (I): H 8.072 8.072 8.429 -0.357 RESID 48 (L): N 127.845 127.845 129.929 -2.084 RESID 48 (L): HA 4.721 4.721 4.304 0.417 RESID 48 (L): C 177.100 177.100 176.656 0.444 RESID 48 (L): CA 55.642 55.642 55.499 0.143 RESID 48 (L): CB 48.008 48.008 42.401 5.607 RESID 48 (L): H 8.662 8.662 8.197 0.465 RESID 49 (T): N 115.775 115.775 121.536 -5.761 RESID 49 (T): HA 3.611 3.611 4.130 -0.519 RESID 49 (T): C 175.507 175.507 174.853 0.654 RESID 49 (T): CA 67.651 67.651 64.037 3.614 RESID 49 (T): CB 71.174 71.174 69.138 2.036 RESID 49 (T): H 8.281 8.281 7.988 0.293 RESID 50 (G): N 116.246 116.246 115.991 0.255 RESID 50 (G): C 174.433 174.433 172.738 1.695 RESID 50 (G): CA 46.879 46.879 44.896 1.983 RESID 50 (G): H 9.211 9.211 8.944 0.267 RESID 51 (D): N 121.695 121.695 120.962 0.733 RESID 51 (D): HA 4.575 4.575 4.650 -0.075 RESID 51 (D): C 175.571 175.571 175.710 -0.139 RESID 51 (D): CA 58.451 58.451 52.549 5.902 RESID 51 (D): CB 45.469 45.469 42.221 3.248 RESID 51 (D): H 8.114 8.114 7.598 0.516 RESID 52 (K): N 121.380 121.380 124.369 -2.989 RESID 52 (K): HA 5.094 5.094 4.603 0.491 RESID 52 (K): C 176.630 176.630 175.845 0.785 RESID 52 (K): CA 57.092 57.092 57.072 0.020 RESID 52 (K): CB 36.907 36.907 32.473 4.434 RESID 52 (K): H 8.504 8.504 8.066 0.438 RESID 53 (V): N 115.067 115.067 119.751 -4.684 RESID 53 (V): HA 5.183 5.183 5.223 -0.040 RESID 53 (V): C 174.865 174.865 174.589 0.276 RESID 53 (V): CA 59.042 59.042 58.237 0.805 RESID 53 (V): CB 38.523 38.523 35.573 2.950 RESID 53 (V): H 8.730 8.730 9.041 -0.311 RESID 54 (R): N 118.772 118.772 121.234 -2.462 RESID 54 (R): HA 4.894 4.894 4.735 0.159 RESID 54 (R): C 175.140 175.140 175.269 -0.129 RESID 54 (R): CA 56.636 56.636 55.268 1.368 RESID 54 (R): CB 37.543 37.543 31.539 6.004 RESID 54 (R): H 8.208 8.208 8.728 -0.520 RESID 55 (V): N 121.560 121.560 125.981 -4.421 RESID 55 (V): HA 4.742 4.742 5.094 -0.352 RESID 55 (V): C 173.816 173.816 174.856 -1.040 RESID 55 (V): CA 60.803 60.803 60.534 0.269 RESID 55 (V): CB 36.721 36.721 33.815 2.906 RESID 55 (V): H 8.961 8.961 9.323 -0.362 RESID 56 (E): N 126.127 126.127 126.265 -0.138 RESID 56 (E): HA 4.903 4.903 5.266 -0.363 RESID 56 (E): C 176.010 176.010 175.397 0.613 RESID 56 (E): CA 55.767 55.767 54.139 1.629 RESID 56 (E): CB 36.230 36.230 32.633 3.597 RESID 56 (E): H 9.296 9.296 8.543 0.753 RESID 57 (L): N 129.725 129.725 128.406 1.319 RESID 57 (L): HA 4.731 4.731 5.032 -0.301 RESID 57 (L): C 175.520 175.520 177.231 -1.711 RESID 57 (L): CA 56.187 56.187 53.834 2.353 RESID 57 (L): CB 46.040 46.040 43.718 2.321 RESID 57 (L): H 9.057 9.057 8.284 0.773 RESID 58 (T): N 114.373 114.373 114.020 0.353 RESID 58 (T): HA 4.684 4.684 4.835 -0.151 RESID 58 (T): CA 59.837 59.837 59.277 0.560 RESID 58 (T): CB 71.774 71.774 69.588 2.186 RESID 58 (T): H 8.645 8.645 8.129 0.516 RESID 59 (P): HA 4.116 4.116 4.445 -0.329 RESID 59 (P): C 176.717 176.717 176.569 0.148 RESID 59 (P): CA 67.329 67.329 64.598 2.731 RESID 59 (P): CB 36.396 36.396 31.752 4.644 RESID 60 (Y): N 113.100 113.100 118.368 -5.268 RESID 60 (Y): HA 4.433 4.433 4.480 -0.047 RESID 60 (Y): C 175.684 175.684 175.626 0.058 RESID 60 (Y): CA 59.054 59.054 59.401 -0.347 RESID 60 (Y): CB 42.345 42.345 39.529 2.816 RESID 60 (Y): H 7.057 7.057 7.829 -0.772 RESID 61 (D): N 118.239 118.239 117.977 0.262 RESID 61 (D): HA 4.707 4.707 4.809 -0.102 RESID 61 (D): C 175.155 175.155 175.729 -0.574 RESID 61 (D): CA 57.236 57.236 54.053 3.183 RESID 61 (D): CB 45.118 45.118 40.309 4.809 RESID 61 (D): H 7.349 7.349 7.886 -0.537 RESID 62 (L): N 124.571 124.571 123.199 1.372 RESID 62 (L): HA 4.400 4.400 4.092 0.308 RESID 62 (L): C 176.534 176.534 178.683 -2.149 RESID 62 (L): CA 57.064 57.064 57.281 -0.217 RESID 62 (L): CB 45.466 45.466 41.971 3.495 RESID 62 (L): H 8.713 8.713 8.508 0.205 RESID 63 (S): N 113.199 113.199 112.911 0.288 RESID 63 (S): HA 4.672 4.672 4.279 0.393 RESID 63 (S): C 174.199 174.199 174.244 -0.045 RESID 63 (S): CA 60.593 60.593 60.147 0.446 RESID 63 (S): CB 69.233 69.233 63.278 5.955 RESID 63 (S): H 8.515 8.515 7.865 0.650 RESID 64 (K): N 122.388 122.388 118.131 4.257 RESID 64 (K): HA 5.463 5.463 5.150 0.313 RESID 64 (K): C 174.870 174.870 175.119 -0.249 RESID 64 (K): CA 55.588 55.588 55.287 0.301 RESID 64 (K): CB 41.159 41.159 37.047 4.112 RESID 64 (K): H 7.646 7.646 7.906 -0.260 RESID 65 (G): N 103.185 103.185 108.733 -5.548 RESID 65 (G): C 171.434 171.434 171.826 -0.392 RESID 65 (G): CA 48.285 48.285 45.501 2.784 RESID 65 (G): H 7.803 7.803 8.566 -0.763 RESID 66 (R): N 118.652 118.652 119.096 -0.444 RESID 66 (R): HA 4.966 4.966 4.775 0.191 RESID 66 (R): C 175.315 175.315 173.928 1.387 RESID 66 (R): CA 54.935 54.935 54.730 0.205 RESID 66 (R): CB 37.020 37.020 34.092 2.928 RESID 66 (R): H 8.468 8.468 8.208 0.260 RESID 67 (I): N 125.685 125.685 121.497 4.188 RESID 67 (I): HA 4.523 4.523 5.005 -0.482 RESID 67 (I): C 175.888 175.888 174.879 1.009 RESID 67 (I): CA 64.978 64.978 60.603 4.375 RESID 67 (I): CB 43.673 43.673 40.486 3.187 RESID 67 (I): H 9.078 9.078 8.096 0.982 RESID 68 (T): N 117.575 117.575 121.456 -3.881 RESID 68 (T): HA 4.485 4.485 4.453 0.032 RESID 68 (T): C 174.989 174.989 172.302 2.687 RESID 68 (T): CA 64.174 64.174 61.530 2.644 RESID 68 (T): CB 72.920 72.920 69.804 3.116 RESID 68 (T): H 8.649 8.649 8.420 0.229 RESID 69 (Y): N 122.143 122.143 122.277 -0.134 RESID 69 (Y): HA 4.591 4.591 4.291 0.300 RESID 69 (Y): C 172.880 172.880 172.722 0.158 RESID 69 (Y): CA 62.804 62.804 58.462 4.342 RESID 69 (Y): CB 45.410 45.410 39.492 5.918 RESID 69 (Y): H 7.538 7.538 8.035 -0.497 RESID 70 (R): N 126.202 126.202 122.946 3.256 RESID 70 (R): HA 4.616 4.616 5.173 -0.557 RESID 70 (R): C 173.644 173.644 173.601 0.043 RESID 70 (R): CA 57.871 57.871 54.367 3.504 RESID 70 (R): CB 36.386 36.386 33.242 3.144 RESID 70 (R): H 7.716 7.716 7.801 -0.085 RESID 71 (A): N 128.442 128.442 121.657 6.785 RESID 71 (A): HA 4.096 4.096 4.761 -0.665 RESID 71 (A): C 176.753 176.753 175.364 1.389 RESID 71 (A): CA 55.266 55.266 50.601 4.665 RESID 71 (A): CB 21.211 21.211 21.884 -0.673 RESID 71 (A): H 8.456 8.456 8.932 -0.476 N HA C CA CB H RESID 3 (K): 0.662 -0.028 0.410 3.655 4.449 0.349 RESID 4 (E): 0.291 -0.190 1.033 3.527 3.711 0.064 RESID 5 (D): 0.403 -0.194 1.195 3.283 3.552 -0.055 RESID 6 (S): 0.211 -0.151 0.345 5.440 4.099 0.207 RESID 7 (F): 0.661 0.043 -0.959 1.185 0.674 0.416 RESID 8 (E): -0.255 -0.015 0.707 1.626 4.454 -0.310 RESID 9 (M): -0.264 0.008 0.529 2.630 5.196 -0.283 RESID 10 (E): -0.218 -0.441 -0.468 1.345 4.466 0.229 RESID 11 (G): -3.074 ----- -1.086 2.994 ----- -0.226 RESID 12 (T): -0.047 0.040 0.531 3.359 2.813 0.256 RESID 13 (V): 2.361 -0.423 2.168 5.864 4.324 0.917 RESID 14 (V): -0.509 0.225 1.570 2.598 5.840 0.627 RESID 15 (D): -5.911 0.342 0.765 1.800 3.074 -0.243 RESID 16 (T): -2.757 -0.264 -0.747 2.238 3.669 0.239 RESID 17 (L): -2.794 -0.187 ----- 1.652 1.052 -0.556 RESID 18 (P): ----- -0.223 -0.222 2.620 4.678 ----- RESID 19 (N): -1.398 -0.143 0.867 3.189 4.448 -0.001 RESID 20 (T): 3.036 0.220 0.006 2.752 2.667 0.330 RESID 21 (M): -1.631 0.541 1.753 0.635 1.138 -0.519 RESID 22 (F): -1.270 0.007 1.143 2.607 5.212 -0.192 RESID 23 (R): 1.515 0.224 1.552 0.819 2.630 0.347 RESID 24 (V): 1.090 -0.300 -0.456 3.488 4.241 0.263 RESID 25 (E): -0.661 0.161 0.445 0.469 4.246 0.002 RESID 26 (L): 3.615 0.104 2.030 3.236 5.379 0.853 RESID 27 (E): -0.713 0.218 -0.469 1.712 5.418 0.082 RESID 28 (N): -2.968 0.029 1.251 1.776 4.777 -0.895 RESID 29 (G): 3.587 ----- 0.751 2.378 ----- 0.460 RESID 30 (H): -0.971 -0.262 0.205 3.164 0.456 -0.575 RESID 31 (V): 1.624 0.779 2.770 2.374 0.516 0.842 RESID 32 (V): -4.906 0.421 0.808 -0.654 3.752 0.007 RESID 33 (T): 0.139 0.023 1.064 3.665 1.780 0.230 RESID 34 (A): 2.736 0.218 0.944 2.465 2.179 0.674 RESID 35 (H): -2.610 0.201 0.183 1.930 3.678 -0.954 RESID 36 (I): -5.775 0.555 0.318 1.249 2.001 1.069 RESID 37 (S): 0.789 -0.064 -0.834 2.665 4.996 0.212 RESID 38 (G): 4.067 ----- 0.326 3.458 ----- 0.558 RESID 39 (K): -1.012 0.120 0.126 2.627 5.019 -0.090 RESID 40 (M): 0.941 -0.019 -1.049 -0.690 3.208 0.118 RESID 41 (R): -0.638 -0.164 -0.506 0.285 1.879 -0.483 RESID 42 (K): 1.743 -0.112 -1.739 0.029 4.517 0.163 RESID 43 (N): 1.322 0.056 -1.545 0.666 3.629 0.148 RESID 44 (Y): 2.945 0.137 1.015 0.044 6.048 -0.831 RESID 45 (I): 3.239 -0.372 0.098 2.995 -0.615 -0.119 RESID 46 (R): -1.073 0.103 -0.762 1.117 5.334 -0.164 RESID 47 (I): 3.322 -0.079 -2.160 1.606 2.890 -0.357 RESID 48 (L): -2.084 0.417 0.444 0.143 5.607 0.465 RESID 49 (T): -5.761 -0.519 0.654 3.614 2.036 0.293 RESID 50 (G): 0.255 ----- 1.695 1.983 ----- 0.267 RESID 51 (D): 0.733 -0.075 -0.139 5.902 3.248 0.516 RESID 52 (K): -2.989 0.491 0.785 0.020 4.434 0.438 RESID 53 (V): -4.684 -0.040 0.276 0.805 2.950 -0.311 RESID 54 (R): -2.462 0.159 -0.129 1.368 6.004 -0.520 RESID 55 (V): -4.421 -0.352 -1.040 0.269 2.906 -0.362 RESID 56 (E): -0.138 -0.363 0.613 1.629 3.597 0.753 RESID 57 (L): 1.319 -0.301 -1.711 2.353 2.321 0.773 RESID 58 (T): 0.353 -0.151 ----- 0.560 2.186 0.516 RESID 59 (P): ----- -0.329 0.148 2.731 4.644 ----- RESID 60 (Y): -5.268 -0.047 0.058 -0.347 2.816 -0.772 RESID 61 (D): 0.262 -0.102 -0.574 3.183 4.809 -0.537 RESID 62 (L): 1.372 0.308 -2.149 -0.217 3.495 0.205 RESID 63 (S): 0.288 0.393 -0.045 0.446 5.955 0.650 RESID 64 (K): 4.257 0.313 -0.249 0.301 4.112 -0.260 RESID 65 (G): -5.548 ----- -0.392 2.784 ----- -0.763 RESID 66 (R): -0.444 0.191 1.387 0.205 2.928 0.260 RESID 67 (I): 4.188 -0.482 1.009 4.375 3.187 0.982 RESID 68 (T): -3.881 0.032 2.687 2.644 3.116 0.229 RESID 69 (Y): -0.134 0.300 0.158 4.342 5.918 -0.497 RESID 70 (R): 3.256 -0.557 0.043 3.504 3.144 -0.085 RESID 71 (A): 6.785 -0.665 1.389 4.665 -0.673 -0.476 DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 68 Average Difference: 0.220 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 75 Average Difference: 0.005 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 68 Average Difference: -0.295 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 2.608 ppm Count: 70 Average Difference: -2.117 +/- 1.534 ppm DATA CS_STAT_INFO CB RMS: 3.903 ppm Count: 65 Average Difference: -3.564 +/- 1.604 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 68 Average Difference: -0.079 +/- 0.494 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 115.732 0.612 RESID 2 (S): HA 4.543 4.543 4.086 0.457 RESID 2 (S): C 174.500 174.500 174.674 -0.174 RESID 2 (S): CA 61.592 61.592 59.221 2.371 RESID 2 (S): CB 68.657 68.657 62.534 6.123 RESID 2 (S): H 8.756 8.756 8.710 0.046 RESID 3 (K): N 123.531 123.531 124.598 -1.067 RESID 3 (K): HA 4.325 4.325 4.085 0.240 RESID 3 (K): C 176.570 176.570 176.868 -0.298 RESID 3 (K): CA 59.818 59.818 58.362 1.456 RESID 3 (K): CB 37.493 37.493 33.142 4.351 RESID 3 (K): H 8.582 8.582 8.571 0.011 RESID 4 (E): N 121.085 121.085 117.875 3.210 RESID 4 (E): HA 4.342 4.342 4.398 -0.056 RESID 4 (E): C 176.071 176.071 176.175 -0.104 RESID 4 (E): CA 59.923 59.923 56.530 3.393 RESID 4 (E): CB 34.420 34.420 30.435 3.985 RESID 4 (E): H 8.488 8.488 8.528 -0.040 RESID 5 (D): N 120.965 120.965 121.082 -0.117 RESID 5 (D): HA 4.654 4.654 4.828 -0.174 RESID 5 (D): C 175.760 175.760 175.974 -0.214 RESID 5 (D): CA 57.262 57.262 54.064 3.198 RESID 5 (D): CB 45.605 45.605 41.229 4.376 RESID 5 (D): H 8.235 8.235 8.440 -0.205 RESID 6 (S): N 114.678 114.678 115.403 -0.725 RESID 6 (S): HA 4.783 4.783 4.515 0.268 RESID 6 (S): C 173.417 173.417 173.769 -0.352 RESID 6 (S): CA 62.802 62.802 58.799 4.003 RESID 6 (S): CB 69.115 69.115 64.360 4.755 RESID 6 (S): H 8.018 8.018 7.648 0.370 RESID 7 (F): N 119.686 119.686 119.676 0.010 RESID 7 (F): HA 4.861 4.861 4.813 0.048 RESID 7 (F): C 173.245 173.245 173.309 -0.064 RESID 7 (F): CA 58.422 58.422 57.955 0.467 RESID 7 (F): CB 44.730 44.730 43.441 1.289 RESID 7 (F): H 8.612 8.612 8.066 0.546 RESID 8 (E): N 119.627 119.627 126.086 -6.459 RESID 8 (E): HA 5.395 5.395 5.396 -0.001 RESID 8 (E): C 176.059 176.059 175.532 0.527 RESID 8 (E): CA 56.352 56.352 54.276 2.076 RESID 8 (E): CB 37.409 37.409 31.788 5.621 RESID 8 (E): H 8.362 8.362 8.277 0.085 RESID 9 (M): N 121.547 121.547 122.223 -0.676 RESID 9 (M): HA 4.796 4.796 4.712 0.084 RESID 9 (M): C 174.247 174.247 174.148 0.099 RESID 9 (M): CA 57.733 57.733 54.672 3.061 RESID 9 (M): CB 42.776 42.776 36.965 5.811 RESID 9 (M): H 8.895 8.895 8.846 0.049 RESID 10 (E): N 122.112 122.112 124.560 -2.448 RESID 10 (E): HA 4.988 4.988 5.056 -0.068 RESID 10 (E): C 176.016 176.016 176.739 -0.723 RESID 10 (E): CA 56.685 56.685 56.480 0.205 RESID 10 (E): CB 35.792 35.792 30.441 5.351 RESID 10 (E): H 8.820 8.820 8.667 0.153 RESID 11 (G): N 106.766 106.766 109.554 -2.788 RESID 11 (G): C 171.420 171.420 172.467 -1.047 RESID 11 (G): CA 48.108 48.108 45.127 2.981 RESID 11 (G): H 8.771 8.771 8.906 -0.135 RESID 12 (T): N 116.018 116.018 116.538 -0.520 RESID 12 (T): HA 5.118 5.118 5.088 0.030 RESID 12 (T): C 174.240 174.240 173.998 0.242 RESID 12 (T): CA 64.101 64.101 61.431 2.670 RESID 12 (T): CB 74.309 74.309 71.381 2.928 RESID 12 (T): H 8.434 8.434 8.142 0.292 RESID 13 (V): N 127.555 127.555 125.450 2.105 RESID 13 (V): HA 4.019 4.019 4.410 -0.391 RESID 13 (V): C 176.464 176.464 174.232 2.232 RESID 13 (V): CA 67.667 67.667 62.008 5.659 RESID 13 (V): CB 36.001 36.001 32.041 3.960 RESID 13 (V): H 9.177 9.177 8.305 0.872 RESID 14 (V): N 124.300 124.300 126.784 -2.484 RESID 14 (V): HA 4.659 4.659 4.341 0.318 RESID 14 (V): C 175.424 175.424 174.375 1.049 RESID 14 (V): CA 64.017 64.017 61.501 2.516 RESID 14 (V): CB 37.769 37.769 32.571 5.198 RESID 14 (V): H 9.240 9.240 8.134 1.106 RESID 15 (D): N 117.873 117.873 123.880 -6.007 RESID 15 (D): HA 5.000 5.000 4.710 0.290 RESID 15 (D): C 175.239 175.239 174.641 0.598 RESID 15 (D): CA 56.485 56.485 54.204 2.281 RESID 15 (D): CB 47.198 47.198 42.938 4.260 RESID 15 (D): H 7.912 7.912 8.010 -0.098 RESID 16 (T): N 115.850 115.850 115.971 -0.121 RESID 16 (T): HA 4.415 4.415 4.827 -0.412 RESID 16 (T): C 172.752 172.752 173.655 -0.903 RESID 16 (T): CA 64.002 64.002 61.252 2.750 RESID 16 (T): CB 73.042 73.042 70.575 2.467 RESID 16 (T): H 8.666 8.666 8.460 0.206 RESID 17 (L): N 124.937 124.937 124.922 0.015 RESID 17 (L): HA 4.697 4.697 4.937 -0.240 RESID 17 (L): CA 53.254 53.254 51.350 1.904 RESID 17 (L): CB 43.502 43.502 43.395 0.106 RESID 17 (L): H 7.894 7.894 8.458 -0.564 RESID 18 (P): HA 4.372 4.372 4.580 -0.208 RESID 18 (P): C 175.846 175.846 176.218 -0.372 RESID 18 (P): CA 65.227 65.227 62.439 2.788 RESID 18 (P): CB 36.953 36.953 32.353 4.600 RESID 19 (N): N 114.919 114.919 118.822 -3.903 RESID 19 (N): HA 4.345 4.345 4.376 -0.031 RESID 19 (N): C 175.137 175.137 173.976 1.161 RESID 19 (N): CA 56.781 56.781 53.260 3.521 RESID 19 (N): CB 41.332 41.332 38.061 3.271 RESID 19 (N): H 8.714 8.714 8.576 0.138 RESID 20 (T): N 110.616 110.616 110.908 -0.292 RESID 20 (T): HA 3.881 3.881 3.850 0.031 RESID 20 (T): C 172.384 172.384 172.704 -0.320 RESID 20 (T): CA 65.985 65.985 63.186 2.799 RESID 20 (T): CB 70.012 70.012 68.167 1.845 RESID 20 (T): H 8.579 8.579 8.244 0.335 RESID 21 (M): N 115.910 115.910 118.142 -2.232 RESID 21 (M): HA 5.074 5.074 4.848 0.226 RESID 21 (M): C 175.080 175.080 173.751 1.329 RESID 21 (M): CA 54.347 54.347 54.399 -0.052 RESID 21 (M): CB 38.359 38.359 37.383 0.976 RESID 21 (M): H 6.314 6.314 6.914 -0.600 RESID 22 (F): N 115.989 115.989 116.911 -0.922 RESID 22 (F): HA 4.997 4.997 5.057 -0.060 RESID 22 (F): C 174.953 174.953 173.969 0.984 RESID 22 (F): CA 59.491 59.491 57.290 2.201 RESID 22 (F): CB 48.216 48.216 43.285 4.931 RESID 22 (F): H 8.744 8.744 8.939 -0.195 RESID 23 (R): N 122.523 122.523 121.746 0.777 RESID 23 (R): HA 5.236 5.236 4.895 0.341 RESID 23 (R): C 175.828 175.828 174.985 0.843 RESID 23 (R): CA 56.069 56.069 55.633 0.436 RESID 23 (R): CB 35.838 35.838 32.131 3.707 RESID 23 (R): H 8.661 8.661 8.212 0.449 RESID 24 (V): N 126.448 126.448 126.210 0.238 RESID 24 (V): HA 4.684 4.684 4.911 -0.227 RESID 24 (V): C 173.637 173.637 174.844 -1.207 RESID 24 (V): CA 62.771 62.771 61.245 1.526 RESID 24 (V): CB 39.529 39.529 34.359 5.170 RESID 24 (V): H 9.342 9.342 9.268 0.074 RESID 25 (E): N 128.611 128.611 127.259 1.352 RESID 25 (E): HA 4.713 4.713 4.699 0.014 RESID 25 (E): C 176.160 176.160 175.522 0.638 RESID 25 (E): CA 56.381 56.381 55.664 0.716 RESID 25 (E): CB 35.171 35.171 31.347 3.824 RESID 25 (E): H 9.125 9.125 9.014 0.111 RESID 26 (L): N 129.185 129.185 125.492 3.693 RESID 26 (L): HA 4.829 4.829 4.773 0.056 RESID 26 (L): C 179.291 179.291 177.555 1.736 RESID 26 (L): CA 57.138 57.138 54.054 3.084 RESID 26 (L): CB 47.294 47.294 42.084 5.210 RESID 26 (L): H 9.305 9.305 8.889 0.416 RESID 27 (E): N 119.943 119.943 121.319 -1.376 RESID 27 (E): HA 4.138 4.138 3.914 0.224 RESID 27 (E): C 175.981 175.981 177.183 -1.202 RESID 27 (E): CA 60.345 60.345 59.011 1.334 RESID 27 (E): CB 34.022 34.022 29.241 4.781 RESID 27 (E): H 8.624 8.624 8.449 0.175 RESID 28 (N): N 114.077 114.077 115.502 -1.425 RESID 28 (N): HA 4.636 4.636 4.612 0.024 RESID 28 (N): C 176.489 176.489 175.181 1.308 RESID 28 (N): CA 55.309 55.309 53.474 1.835 RESID 28 (N): CB 42.187 42.187 38.224 3.963 RESID 28 (N): H 7.268 7.268 8.105 -0.837 RESID 29 (G): N 108.202 108.202 105.540 2.662 RESID 29 (G): C 174.446 174.446 173.714 0.732 RESID 29 (G): CA 47.322 47.322 44.669 2.653 RESID 29 (G): H 8.367 8.367 7.772 0.595 RESID 30 (H): N 119.105 119.105 119.870 -0.765 RESID 30 (H): HA 4.715 4.715 5.019 -0.304 RESID 30 (H): C 173.468 173.468 173.501 -0.033 RESID 30 (H): CA 58.053 58.053 54.744 3.309 RESID 30 (H): CB 33.709 33.709 33.393 0.316 RESID 30 (H): H 7.954 7.954 8.685 -0.731 RESID 31 (V): N 124.046 124.046 121.546 2.500 RESID 31 (V): HA 5.051 5.051 4.493 0.558 RESID 31 (V): C 176.209 176.209 174.357 1.852 RESID 31 (V): CA 62.570 62.570 61.370 1.200 RESID 31 (V): CB 35.054 35.054 34.960 0.094 RESID 31 (V): H 8.601 8.601 8.631 -0.030 RESID 32 (V): N 120.179 120.179 122.916 -2.737 RESID 32 (V): HA 4.786 4.786 4.583 0.203 RESID 32 (V): C 175.124 175.124 174.318 0.806 RESID 32 (V): CA 59.863 59.863 60.472 -0.609 RESID 32 (V): CB 39.829 39.829 36.063 3.766 RESID 32 (V): H 8.966 8.966 9.309 -0.343 RESID 33 (T): N 118.645 118.645 118.969 -0.324 RESID 33 (T): HA 5.061 5.061 5.059 0.002 RESID 33 (T): C 174.171 174.171 173.274 0.897 RESID 33 (T): CA 65.278 65.278 62.090 3.188 RESID 33 (T): CB 72.059 72.059 69.562 2.497 RESID 33 (T): H 8.235 8.235 8.209 0.026 RESID 34 (A): N 129.128 129.128 129.352 -0.224 RESID 34 (A): HA 5.572 5.572 5.372 0.200 RESID 34 (A): C 175.686 175.686 175.007 0.679 RESID 34 (A): CA 53.056 53.056 48.961 4.095 RESID 34 (A): CB 25.034 25.034 22.300 2.734 RESID 34 (A): H 9.777 9.777 8.884 0.893 RESID 35 (H): N 116.059 116.059 114.392 1.667 RESID 35 (H): HA 5.511 5.511 5.010 0.501 RESID 35 (H): C 174.302 174.302 173.001 1.301 RESID 35 (H): CA 57.051 57.051 54.846 2.205 RESID 35 (H): CB 36.686 36.686 32.807 3.879 RESID 35 (H): H 7.712 7.712 7.858 -0.146 RESID 36 (I): N 119.551 119.551 121.817 -2.266 RESID 36 (I): HA 4.509 4.509 4.251 0.258 RESID 36 (I): C 175.686 175.686 175.552 0.134 RESID 36 (I): CA 62.671 62.671 61.434 1.237 RESID 36 (I): CB 41.175 41.175 38.889 2.286 RESID 36 (I): H 9.509 9.509 8.759 0.750 RESID 37 (S): N 120.084 120.084 124.262 -4.178 RESID 37 (S): HA 4.543 4.543 4.601 -0.058 RESID 37 (S): C 175.073 175.073 176.446 -1.373 RESID 37 (S): CA 61.428 61.428 58.760 2.668 RESID 37 (S): CB 69.228 69.228 64.071 5.157 RESID 37 (S): H 8.427 8.427 8.554 -0.127 RESID 38 (G): N 112.268 112.268 107.813 4.455 RESID 38 (G): C 176.124 176.124 176.027 0.097 RESID 38 (G): CA 49.294 49.294 46.939 2.355 RESID 38 (G): H 9.059 9.059 8.859 0.200 RESID 39 (K): N 121.027 121.027 120.859 0.168 RESID 39 (K): HA 4.111 4.111 3.900 0.211 RESID 39 (K): C 178.155 178.155 178.032 0.123 RESID 39 (K): CA 61.553 61.553 59.071 2.482 RESID 39 (K): CB 37.222 37.222 32.128 5.094 RESID 39 (K): H 8.346 8.346 7.710 0.636 RESID 40 (M): N 118.288 118.288 116.598 1.690 RESID 40 (M): HA 4.281 4.281 4.519 -0.238 RESID 40 (M): C 177.179 177.179 178.223 -1.044 RESID 40 (M): CA 58.000 58.000 58.698 -0.698 RESID 40 (M): CB 36.025 36.025 32.275 3.750 RESID 40 (M): H 7.741 7.741 8.459 -0.718 RESID 41 (R): N 119.988 119.988 119.463 0.525 RESID 41 (R): HA 4.061 4.061 4.024 0.037 RESID 41 (R): C 177.749 177.749 178.438 -0.689 RESID 41 (R): CA 59.536 59.536 58.773 0.763 RESID 41 (R): CB 32.096 32.096 30.034 2.062 RESID 41 (R): H 7.948 7.948 8.302 -0.354 RESID 42 (K): N 119.136 119.136 117.245 1.891 RESID 42 (K): HA 4.078 4.078 4.325 -0.247 RESID 42 (K): C 176.430 176.430 177.726 -1.296 RESID 42 (K): CA 58.518 58.518 58.102 0.416 RESID 42 (K): CB 37.089 37.089 33.523 3.567 RESID 42 (K): H 7.895 7.895 7.515 0.380 RESID 43 (N): N 116.823 116.823 116.885 -0.062 RESID 43 (N): HA 4.666 4.666 4.878 -0.212 RESID 43 (N): C 174.310 174.310 174.170 0.140 RESID 43 (N): CA 54.942 54.942 52.669 2.273 RESID 43 (N): CB 43.371 43.371 38.619 4.752 RESID 43 (N): H 7.840 7.840 8.408 -0.568 RESID 44 (Y): N 118.475 118.475 117.107 1.368 RESID 44 (Y): HA 4.357 4.357 4.056 0.301 RESID 44 (Y): C 175.072 175.072 174.903 0.169 RESID 44 (Y): CA 59.757 59.757 60.184 -0.427 RESID 44 (Y): CB 42.222 42.222 38.621 3.601 RESID 44 (Y): H 7.701 7.701 7.899 -0.198 RESID 45 (I): N 123.061 123.061 123.016 0.045 RESID 45 (I): HA 3.912 3.912 4.136 -0.224 RESID 45 (I): C 174.790 174.790 174.954 -0.164 RESID 45 (I): CA 62.935 62.935 62.065 0.870 RESID 45 (I): CB 40.718 40.718 36.474 4.244 RESID 45 (I): H 7.538 7.538 8.111 -0.573 RESID 46 (R): N 125.163 125.163 127.323 -2.160 RESID 46 (R): HA 4.188 4.188 4.652 -0.465 RESID 46 (R): C 174.870 174.870 174.455 0.415 RESID 46 (R): CA 57.489 57.489 55.452 2.037 RESID 46 (R): CB 35.647 35.647 31.595 4.053 RESID 46 (R): H 8.105 8.105 8.014 0.091 RESID 47 (I): N 126.439 126.439 124.187 2.252 RESID 47 (I): HA 3.974 3.974 4.307 -0.333 RESID 47 (I): C 173.723 173.723 174.660 -0.937 RESID 47 (I): CA 62.212 62.212 60.485 1.727 RESID 47 (I): CB 42.293 42.293 39.936 2.357 RESID 47 (I): H 8.072 8.072 8.383 -0.311 RESID 48 (L): N 127.845 127.845 127.170 0.675 RESID 48 (L): HA 4.721 4.721 4.590 0.131 RESID 48 (L): C 177.100 177.100 176.545 0.555 RESID 48 (L): CA 55.642 55.642 54.451 1.191 RESID 48 (L): CB 48.008 48.008 43.238 4.770 RESID 48 (L): H 8.662 8.662 8.349 0.313 RESID 49 (T): N 115.775 115.775 119.026 -3.251 RESID 49 (T): HA 3.611 3.611 4.299 -0.688 RESID 49 (T): C 175.507 175.507 174.772 0.735 RESID 49 (T): CA 67.651 67.651 62.791 4.859 RESID 49 (T): CB 71.174 71.174 69.348 1.826 RESID 49 (T): H 8.281 8.281 8.128 0.153 RESID 50 (G): N 116.246 116.246 116.760 -0.514 RESID 50 (G): C 174.433 174.433 172.911 1.522 RESID 50 (G): CA 46.879 46.879 45.005 1.874 RESID 50 (G): H 9.211 9.211 8.960 0.251 RESID 51 (D): N 121.695 121.695 121.641 0.054 RESID 51 (D): HA 4.575 4.575 4.685 -0.110 RESID 51 (D): C 175.571 175.571 175.503 0.068 RESID 51 (D): CA 58.451 58.451 52.960 5.491 RESID 51 (D): CB 45.469 45.469 43.094 2.375 RESID 51 (D): H 8.114 8.114 7.674 0.440 RESID 52 (K): N 121.380 121.380 128.595 -7.215 RESID 52 (K): HA 5.094 5.094 4.535 0.559 RESID 52 (K): C 176.630 176.630 175.166 1.464 RESID 52 (K): CA 57.092 57.092 56.812 0.280 RESID 52 (K): CB 36.907 36.907 32.594 4.313 RESID 52 (K): H 8.504 8.504 8.032 0.472 RESID 53 (V): N 115.067 115.067 120.549 -5.482 RESID 53 (V): HA 5.183 5.183 5.341 -0.158 RESID 53 (V): C 174.865 174.865 174.439 0.426 RESID 53 (V): CA 59.042 59.042 58.634 0.408 RESID 53 (V): CB 38.523 38.523 35.824 2.699 RESID 53 (V): H 8.730 8.730 9.214 -0.484 RESID 54 (R): N 118.772 118.772 119.659 -0.887 RESID 54 (R): HA 4.894 4.894 4.609 0.285 RESID 54 (R): C 175.140 175.140 175.249 -0.109 RESID 54 (R): CA 56.636 56.636 55.134 1.502 RESID 54 (R): CB 37.543 37.543 31.452 6.091 RESID 54 (R): H 8.208 8.208 8.382 -0.174 RESID 55 (V): N 121.560 121.560 125.385 -3.825 RESID 55 (V): HA 4.742 4.742 4.794 -0.052 RESID 55 (V): C 173.816 173.816 175.017 -1.201 RESID 55 (V): CA 60.803 60.803 61.007 -0.204 RESID 55 (V): CB 36.721 36.721 33.381 3.340 RESID 55 (V): H 8.961 8.961 8.773 0.188 RESID 56 (E): N 126.127 126.127 128.428 -2.301 RESID 56 (E): HA 4.903 4.903 5.124 -0.221 RESID 56 (E): C 176.010 176.010 175.441 0.569 RESID 56 (E): CA 55.767 55.767 54.519 1.248 RESID 56 (E): CB 36.230 36.230 32.209 4.021 RESID 56 (E): H 9.296 9.296 8.386 0.910 RESID 57 (L): N 129.725 129.725 128.793 0.932 RESID 57 (L): HA 4.731 4.731 4.886 -0.155 RESID 57 (L): C 175.520 175.520 177.232 -1.712 RESID 57 (L): CA 56.187 56.187 53.962 2.225 RESID 57 (L): CB 46.040 46.040 43.569 2.471 RESID 57 (L): H 9.057 9.057 9.361 -0.304 RESID 58 (T): N 114.373 114.373 113.794 0.579 RESID 58 (T): HA 4.684 4.684 4.811 -0.127 RESID 58 (T): CA 59.837 59.837 59.212 0.626 RESID 58 (T): CB 71.774 71.774 69.463 2.311 RESID 58 (T): H 8.645 8.645 8.060 0.585 RESID 59 (P): HA 4.116 4.116 4.330 -0.214 RESID 59 (P): C 176.717 176.717 176.868 -0.151 RESID 59 (P): CA 67.329 67.329 64.525 2.804 RESID 59 (P): CB 36.396 36.396 31.498 4.898 RESID 60 (Y): N 113.100 113.100 118.864 -5.764 RESID 60 (Y): HA 4.433 4.433 4.418 0.015 RESID 60 (Y): C 175.684 175.684 175.294 0.390 RESID 60 (Y): CA 59.054 59.054 59.374 -0.320 RESID 60 (Y): CB 42.345 42.345 39.534 2.811 RESID 60 (Y): H 7.057 7.057 7.825 -0.768 RESID 61 (D): N 118.239 118.239 116.805 1.434 RESID 61 (D): HA 4.707 4.707 4.632 0.075 RESID 61 (D): C 175.155 175.155 175.429 -0.274 RESID 61 (D): CA 57.236 57.236 54.143 3.093 RESID 61 (D): CB 45.118 45.118 40.947 4.171 RESID 61 (D): H 7.349 7.349 7.687 -0.338 RESID 62 (L): N 124.571 124.571 123.672 0.899 RESID 62 (L): HA 4.400 4.400 3.971 0.429 RESID 62 (L): C 176.534 176.534 178.431 -1.897 RESID 62 (L): CA 57.064 57.064 57.354 -0.290 RESID 62 (L): CB 45.466 45.466 41.924 3.542 RESID 62 (L): H 8.713 8.713 8.641 0.072 RESID 63 (S): N 113.199 113.199 111.634 1.565 RESID 63 (S): HA 4.672 4.672 4.132 0.540 RESID 63 (S): C 174.199 174.199 173.978 0.221 RESID 63 (S): CA 60.593 60.593 60.873 -0.280 RESID 63 (S): CB 69.233 69.233 63.195 6.038 RESID 63 (S): H 8.515 8.515 7.700 0.815 RESID 64 (K): N 122.388 122.388 118.500 3.888 RESID 64 (K): HA 5.463 5.463 5.172 0.291 RESID 64 (K): C 174.870 174.870 175.486 -0.616 RESID 64 (K): CA 55.588 55.588 54.665 0.923 RESID 64 (K): CB 41.159 41.159 36.193 4.966 RESID 64 (K): H 7.646 7.646 7.915 -0.269 RESID 65 (G): N 103.185 103.185 108.620 -5.435 RESID 65 (G): C 171.434 171.434 172.155 -0.721 RESID 65 (G): CA 48.285 48.285 45.443 2.842 RESID 65 (G): H 7.803 7.803 8.358 -0.555 RESID 66 (R): N 118.652 118.652 117.180 1.472 RESID 66 (R): HA 4.966 4.966 4.402 0.564 RESID 66 (R): C 175.315 175.315 174.257 1.058 RESID 66 (R): CA 54.935 54.935 54.075 0.861 RESID 66 (R): CB 37.020 37.020 33.624 3.396 RESID 66 (R): H 8.468 8.468 8.168 0.300 RESID 67 (I): N 125.685 125.685 119.613 6.072 RESID 67 (I): HA 4.523 4.523 4.750 -0.227 RESID 67 (I): C 175.888 175.888 175.172 0.716 RESID 67 (I): CA 64.978 64.978 60.627 4.351 RESID 67 (I): CB 43.673 43.673 40.584 3.089 RESID 67 (I): H 9.078 9.078 7.763 1.315 RESID 68 (T): N 117.575 117.575 120.722 -3.147 RESID 68 (T): HA 4.485 4.485 4.508 -0.023 RESID 68 (T): C 174.989 174.989 172.841 2.148 RESID 68 (T): CA 64.174 64.174 61.628 2.546 RESID 68 (T): CB 72.920 72.920 69.391 3.529 RESID 68 (T): H 8.649 8.649 8.373 0.276 RESID 69 (Y): N 122.143 122.143 124.323 -2.180 RESID 69 (Y): HA 4.591 4.591 4.307 0.284 RESID 69 (Y): C 172.880 172.880 172.923 -0.043 RESID 69 (Y): CA 62.804 62.804 58.376 4.428 RESID 69 (Y): CB 45.410 45.410 39.221 6.189 RESID 69 (Y): H 7.538 7.538 7.976 -0.438 RESID 70 (R): N 126.202 126.202 124.204 1.998 RESID 70 (R): HA 4.616 4.616 5.522 -0.906 RESID 70 (R): C 173.644 173.644 173.655 -0.011 RESID 70 (R): CA 57.871 57.871 54.174 3.697 RESID 70 (R): CB 36.386 36.386 34.370 2.016 RESID 70 (R): H 7.716 7.716 7.757 -0.041 RESID 71 (A): N 128.442 128.442 124.198 4.244 RESID 71 (A): HA 4.096 4.096 4.735 -0.639 RESID 71 (A): C 176.753 176.753 175.178 1.575 RESID 71 (A): CA 55.266 55.266 50.841 4.425 RESID 71 (A): CB 21.211 21.211 22.397 -1.186 RESID 71 (A): H 8.456 8.456 9.061 -0.605 N HA C CA CB H RESID 3 (K): -1.067 0.240 -0.298 1.456 4.351 0.011 RESID 4 (E): 3.210 -0.056 -0.104 3.393 3.985 -0.040 RESID 5 (D): -0.117 -0.174 -0.214 3.198 4.376 -0.205 RESID 6 (S): -0.725 0.268 -0.352 4.003 4.755 0.370 RESID 7 (F): 0.010 0.048 -0.064 0.467 1.289 0.546 RESID 8 (E): -6.459 -0.001 0.527 2.076 5.621 0.085 RESID 9 (M): -0.676 0.084 0.099 3.061 5.811 0.049 RESID 10 (E): -2.448 -0.068 -0.723 0.205 5.351 0.153 RESID 11 (G): -2.788 ----- -1.047 2.981 ----- -0.135 RESID 12 (T): -0.520 0.030 0.242 2.670 2.928 0.292 RESID 13 (V): 2.105 -0.391 2.232 5.659 3.960 0.872 RESID 14 (V): -2.484 0.318 1.049 2.516 5.198 1.106 RESID 15 (D): -6.007 0.290 0.598 2.281 4.260 -0.098 RESID 16 (T): -0.121 -0.412 -0.903 2.750 2.467 0.206 RESID 17 (L): 0.015 -0.240 ----- 1.904 0.106 -0.564 RESID 18 (P): ----- -0.208 -0.372 2.788 4.600 ----- RESID 19 (N): -3.903 -0.031 1.161 3.521 3.271 0.138 RESID 20 (T): -0.292 0.031 -0.320 2.799 1.845 0.335 RESID 21 (M): -2.232 0.226 1.329 -0.052 0.976 -0.600 RESID 22 (F): -0.922 -0.060 0.984 2.201 4.931 -0.195 RESID 23 (R): 0.777 0.341 0.843 0.436 3.707 0.449 RESID 24 (V): 0.238 -0.227 -1.207 1.526 5.170 0.074 RESID 25 (E): 1.352 0.014 0.638 0.716 3.824 0.111 RESID 26 (L): 3.693 0.056 1.736 3.084 5.210 0.416 RESID 27 (E): -1.376 0.224 -1.202 1.334 4.781 0.175 RESID 28 (N): -1.425 0.024 1.308 1.835 3.963 -0.837 RESID 29 (G): 2.662 ----- 0.732 2.653 ----- 0.595 RESID 30 (H): -0.765 -0.304 -0.033 3.309 0.316 -0.731 RESID 31 (V): 2.500 0.558 1.852 1.200 0.094 -0.030 RESID 32 (V): -2.737 0.203 0.806 -0.609 3.766 -0.343 RESID 33 (T): -0.324 0.002 0.897 3.188 2.497 0.026 RESID 34 (A): -0.224 0.200 0.679 4.095 2.734 0.893 RESID 35 (H): 1.667 0.501 1.301 2.205 3.879 -0.146 RESID 36 (I): -2.266 0.258 0.134 1.237 2.286 0.750 RESID 37 (S): -4.178 -0.058 -1.373 2.668 5.157 -0.127 RESID 38 (G): 4.455 ----- 0.097 2.355 ----- 0.200 RESID 39 (K): 0.168 0.211 0.123 2.482 5.094 0.636 RESID 40 (M): 1.690 -0.238 -1.044 -0.698 3.750 -0.718 RESID 41 (R): 0.525 0.037 -0.689 0.763 2.062 -0.354 RESID 42 (K): 1.891 -0.247 -1.296 0.416 3.567 0.380 RESID 43 (N): -0.062 -0.212 0.140 2.273 4.752 -0.568 RESID 44 (Y): 1.368 0.301 0.169 -0.427 3.601 -0.198 RESID 45 (I): 0.045 -0.224 -0.164 0.870 4.244 -0.573 RESID 46 (R): -2.160 -0.465 0.415 2.037 4.053 0.091 RESID 47 (I): 2.252 -0.333 -0.937 1.727 2.357 -0.311 RESID 48 (L): 0.675 0.131 0.555 1.191 4.770 0.313 RESID 49 (T): -3.251 -0.688 0.735 4.859 1.826 0.153 RESID 50 (G): -0.514 ----- 1.522 1.874 ----- 0.251 RESID 51 (D): 0.054 -0.110 0.068 5.491 2.375 0.440 RESID 52 (K): -7.215 0.559 1.464 0.280 4.313 0.472 RESID 53 (V): -5.482 -0.158 0.426 0.408 2.699 -0.484 RESID 54 (R): -0.887 0.285 -0.109 1.502 6.091 -0.174 RESID 55 (V): -3.825 -0.052 -1.201 -0.204 3.340 0.188 RESID 56 (E): -2.301 -0.221 0.569 1.248 4.021 0.910 RESID 57 (L): 0.932 -0.155 -1.712 2.225 2.471 -0.304 RESID 58 (T): 0.579 -0.127 ----- 0.626 2.311 0.585 RESID 59 (P): ----- -0.214 -0.151 2.804 4.898 ----- RESID 60 (Y): -5.764 0.015 0.390 -0.320 2.811 -0.768 RESID 61 (D): 1.434 0.075 -0.274 3.093 4.171 -0.338 RESID 62 (L): 0.899 0.429 -1.897 -0.290 3.542 0.072 RESID 63 (S): 1.565 0.540 0.221 -0.280 6.038 0.815 RESID 64 (K): 3.888 0.291 -0.616 0.923 4.966 -0.269 RESID 65 (G): -5.435 ----- -0.721 2.842 ----- -0.555 RESID 66 (R): 1.472 0.564 1.058 0.861 3.396 0.300 RESID 67 (I): 6.072 -0.227 0.716 4.351 3.089 1.315 RESID 68 (T): -3.147 -0.023 2.148 2.546 3.529 0.276 RESID 69 (Y): -2.180 0.284 -0.043 4.428 6.189 -0.438 RESID 70 (R): 1.998 -0.906 -0.011 3.697 2.016 -0.041 RESID 71 (A): 4.244 -0.639 1.575 4.425 -1.186 -0.605 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 68 Average Difference: 0.459 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 75 Average Difference: -0.015 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 68 Average Difference: -0.181 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 2.510 ppm Count: 70 Average Difference: -2.022 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 3.937 ppm Count: 65 Average Difference: -3.611 +/- 1.581 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 68 Average Difference: -0.064 +/- 0.475 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 118.924 -2.580 RESID 2 (S): HA 4.543 4.543 4.389 0.154 RESID 2 (S): C 174.500 174.500 174.377 0.123 RESID 2 (S): CA 61.592 61.592 59.547 2.045 RESID 2 (S): CB 68.657 68.657 63.318 5.339 RESID 2 (S): H 8.756 8.756 8.204 0.552 RESID 3 (K): N 123.531 123.531 120.903 2.628 RESID 3 (K): HA 4.325 4.325 4.278 0.047 RESID 3 (K): C 176.570 176.570 175.814 0.756 RESID 3 (K): CA 59.818 59.818 56.500 3.318 RESID 3 (K): CB 37.493 37.493 32.761 4.732 RESID 3 (K): H 8.582 8.582 7.518 1.064 RESID 4 (E): N 121.085 121.085 123.418 -2.333 RESID 4 (E): HA 4.342 4.342 4.367 -0.025 RESID 4 (E): C 176.071 176.071 174.678 1.393 RESID 4 (E): CA 59.923 59.923 56.846 3.077 RESID 4 (E): CB 34.420 34.420 30.222 4.198 RESID 4 (E): H 8.488 8.488 8.380 0.108 RESID 5 (D): N 120.965 120.965 124.888 -3.923 RESID 5 (D): HA 4.654 4.654 4.569 0.085 RESID 5 (D): C 175.760 175.760 175.237 0.523 RESID 5 (D): CA 57.262 57.262 54.483 2.779 RESID 5 (D): CB 45.605 45.605 41.377 4.228 RESID 5 (D): H 8.235 8.235 8.393 -0.158 RESID 6 (S): N 114.678 114.678 112.314 2.364 RESID 6 (S): HA 4.783 4.783 4.648 0.135 RESID 6 (S): C 173.417 173.417 172.415 1.002 RESID 6 (S): CA 62.802 62.802 57.418 5.384 RESID 6 (S): CB 69.115 69.115 65.403 3.712 RESID 6 (S): H 8.018 8.018 7.298 0.720 RESID 7 (F): N 119.686 119.686 120.760 -1.074 RESID 7 (F): HA 4.861 4.861 4.855 0.006 RESID 7 (F): C 173.245 173.245 174.498 -1.253 RESID 7 (F): CA 58.422 58.422 57.539 0.883 RESID 7 (F): CB 44.730 44.730 42.864 1.866 RESID 7 (F): H 8.612 8.612 8.353 0.259 RESID 8 (E): N 119.627 119.627 123.699 -4.072 RESID 8 (E): HA 5.395 5.395 5.238 0.157 RESID 8 (E): C 176.059 176.059 175.779 0.280 RESID 8 (E): CA 56.352 56.352 55.208 1.144 RESID 8 (E): CB 37.409 37.409 31.603 5.806 RESID 8 (E): H 8.362 8.362 8.700 -0.338 RESID 9 (M): N 121.547 121.547 122.629 -1.082 RESID 9 (M): HA 4.796 4.796 4.675 0.121 RESID 9 (M): C 174.247 174.247 174.227 0.020 RESID 9 (M): CA 57.733 57.733 55.327 2.406 RESID 9 (M): CB 42.776 42.776 36.768 6.008 RESID 9 (M): H 8.895 8.895 9.039 -0.144 RESID 10 (E): N 122.112 122.112 125.101 -2.989 RESID 10 (E): HA 4.988 4.988 4.943 0.045 RESID 10 (E): C 176.016 176.016 176.152 -0.136 RESID 10 (E): CA 56.685 56.685 56.941 -0.256 RESID 10 (E): CB 35.792 35.792 31.050 4.742 RESID 10 (E): H 8.820 8.820 8.657 0.163 RESID 11 (G): N 106.766 106.766 110.974 -4.208 RESID 11 (G): C 171.420 171.420 172.651 -1.231 RESID 11 (G): CA 48.108 48.108 45.043 3.065 RESID 11 (G): H 8.771 8.771 8.932 -0.161 RESID 12 (T): N 116.018 116.018 116.669 -0.651 RESID 12 (T): HA 5.118 5.118 4.930 0.188 RESID 12 (T): C 174.240 174.240 173.642 0.598 RESID 12 (T): CA 64.101 64.101 61.599 2.502 RESID 12 (T): CB 74.309 74.309 70.913 3.396 RESID 12 (T): H 8.434 8.434 8.056 0.378 RESID 13 (V): N 127.555 127.555 125.794 1.761 RESID 13 (V): HA 4.019 4.019 4.488 -0.469 RESID 13 (V): C 176.464 176.464 174.592 1.872 RESID 13 (V): CA 67.667 67.667 62.145 5.522 RESID 13 (V): CB 36.001 36.001 31.974 4.027 RESID 13 (V): H 9.177 9.177 8.222 0.955 RESID 14 (V): N 124.300 124.300 123.650 0.650 RESID 14 (V): HA 4.659 4.659 4.569 0.090 RESID 14 (V): C 175.424 175.424 174.278 1.146 RESID 14 (V): CA 64.017 64.017 61.245 2.772 RESID 14 (V): CB 37.769 37.769 32.666 5.103 RESID 14 (V): H 9.240 9.240 7.865 1.375 RESID 15 (D): N 117.873 117.873 123.243 -5.370 RESID 15 (D): HA 5.000 5.000 4.626 0.374 RESID 15 (D): C 175.239 175.239 174.093 1.146 RESID 15 (D): CA 56.485 56.485 54.451 2.034 RESID 15 (D): CB 47.198 47.198 43.151 4.047 RESID 15 (D): H 7.912 7.912 7.936 -0.024 RESID 16 (T): N 115.850 115.850 118.871 -3.021 RESID 16 (T): HA 4.415 4.415 4.608 -0.193 RESID 16 (T): C 172.752 172.752 173.424 -0.672 RESID 16 (T): CA 64.002 64.002 60.640 3.362 RESID 16 (T): CB 73.042 73.042 69.949 3.093 RESID 16 (T): H 8.666 8.666 8.379 0.287 RESID 17 (L): N 124.937 124.937 126.239 -1.302 RESID 17 (L): HA 4.697 4.697 4.874 -0.177 RESID 17 (L): CA 53.254 53.254 51.045 2.209 RESID 17 (L): CB 43.502 43.502 44.161 -0.659 RESID 17 (L): H 7.894 7.894 8.252 -0.358 RESID 18 (P): HA 4.372 4.372 4.717 -0.345 RESID 18 (P): C 175.846 175.846 176.006 -0.160 RESID 18 (P): CA 65.227 65.227 62.654 2.573 RESID 18 (P): CB 36.953 36.953 31.447 5.506 RESID 19 (N): N 114.919 114.919 120.646 -5.727 RESID 19 (N): HA 4.345 4.345 4.573 -0.228 RESID 19 (N): C 175.137 175.137 174.667 0.470 RESID 19 (N): CA 56.781 56.781 53.250 3.531 RESID 19 (N): CB 41.332 41.332 37.717 3.615 RESID 19 (N): H 8.714 8.714 8.823 -0.109 RESID 20 (T): N 110.616 110.616 109.881 0.735 RESID 20 (T): HA 3.881 3.881 3.816 0.065 RESID 20 (T): C 172.384 172.384 172.712 -0.328 RESID 20 (T): CA 65.985 65.985 63.502 2.483 RESID 20 (T): CB 70.012 70.012 66.984 3.028 RESID 20 (T): H 8.579 8.579 8.304 0.275 RESID 21 (M): N 115.910 115.910 116.566 -0.656 RESID 21 (M): HA 5.074 5.074 4.533 0.541 RESID 21 (M): C 175.080 175.080 173.348 1.732 RESID 21 (M): CA 54.347 54.347 54.627 -0.280 RESID 21 (M): CB 38.359 38.359 37.366 0.993 RESID 21 (M): H 6.314 6.314 6.963 -0.649 RESID 22 (F): N 115.989 115.989 115.989 0.000 RESID 22 (F): HA 4.997 4.997 5.247 -0.250 RESID 22 (F): C 174.953 174.953 173.800 1.153 RESID 22 (F): CA 59.491 59.491 56.850 2.641 RESID 22 (F): CB 48.216 48.216 43.437 4.779 RESID 22 (F): H 8.744 8.744 9.064 -0.320 RESID 23 (R): N 122.523 122.523 120.802 1.721 RESID 23 (R): HA 5.236 5.236 5.125 0.111 RESID 23 (R): C 175.828 175.828 173.857 1.971 RESID 23 (R): CA 56.069 56.069 55.062 1.007 RESID 23 (R): CB 35.838 35.838 34.312 1.526 RESID 23 (R): H 8.661 8.661 8.842 -0.181 RESID 24 (V): N 126.448 126.448 124.090 2.358 RESID 24 (V): HA 4.684 4.684 4.965 -0.281 RESID 24 (V): C 173.637 173.637 174.088 -0.451 RESID 24 (V): CA 62.771 62.771 59.019 3.752 RESID 24 (V): CB 39.529 39.529 35.773 3.756 RESID 24 (V): H 9.342 9.342 8.508 0.834 RESID 25 (E): N 128.611 128.611 128.168 0.443 RESID 25 (E): HA 4.713 4.713 4.564 0.149 RESID 25 (E): C 176.160 176.160 175.547 0.613 RESID 25 (E): CA 56.381 56.381 55.546 0.835 RESID 25 (E): CB 35.171 35.171 31.054 4.117 RESID 25 (E): H 9.125 9.125 9.037 0.088 RESID 26 (L): N 129.185 129.185 125.339 3.846 RESID 26 (L): HA 4.829 4.829 4.728 0.101 RESID 26 (L): C 179.291 179.291 177.026 2.265 RESID 26 (L): CA 57.138 57.138 53.622 3.516 RESID 26 (L): CB 47.294 47.294 42.046 5.248 RESID 26 (L): H 9.305 9.305 8.387 0.918 RESID 27 (E): N 119.943 119.943 120.275 -0.332 RESID 27 (E): HA 4.138 4.138 3.897 0.241 RESID 27 (E): C 175.981 175.981 176.846 -0.865 RESID 27 (E): CA 60.345 60.345 58.418 1.927 RESID 27 (E): CB 34.022 34.022 28.512 5.510 RESID 27 (E): H 8.624 8.624 8.380 0.244 RESID 28 (N): N 114.077 114.077 117.089 -3.012 RESID 28 (N): HA 4.636 4.636 4.599 0.037 RESID 28 (N): C 176.489 176.489 175.437 1.052 RESID 28 (N): CA 55.309 55.309 53.372 1.937 RESID 28 (N): CB 42.187 42.187 37.716 4.471 RESID 28 (N): H 7.268 7.268 8.128 -0.860 RESID 29 (G): N 108.202 108.202 105.478 2.724 RESID 29 (G): C 174.446 174.446 173.561 0.885 RESID 29 (G): CA 47.322 47.322 44.828 2.494 RESID 29 (G): H 8.367 8.367 7.862 0.505 RESID 30 (H): N 119.105 119.105 120.369 -1.264 RESID 30 (H): HA 4.715 4.715 5.023 -0.308 RESID 30 (H): C 173.468 173.468 173.090 0.378 RESID 30 (H): CA 58.053 58.053 54.429 3.624 RESID 30 (H): CB 33.709 33.709 33.341 0.368 RESID 30 (H): H 7.954 7.954 8.576 -0.622 RESID 31 (V): N 124.046 124.046 123.429 0.617 RESID 31 (V): HA 5.051 5.051 4.351 0.700 RESID 31 (V): C 176.209 176.209 173.252 2.957 RESID 31 (V): CA 62.570 62.570 60.178 2.392 RESID 31 (V): CB 35.054 35.054 34.287 0.767 RESID 31 (V): H 8.601 8.601 8.681 -0.080 RESID 32 (V): N 120.179 120.179 123.184 -3.005 RESID 32 (V): HA 4.786 4.786 4.482 0.304 RESID 32 (V): C 175.124 175.124 174.314 0.810 RESID 32 (V): CA 59.863 59.863 60.126 -0.263 RESID 32 (V): CB 39.829 39.829 35.952 3.877 RESID 32 (V): H 8.966 8.966 8.686 0.280 RESID 33 (T): N 118.645 118.645 117.344 1.301 RESID 33 (T): HA 5.061 5.061 4.990 0.071 RESID 33 (T): C 174.171 174.171 172.813 1.358 RESID 33 (T): CA 65.278 65.278 61.777 3.501 RESID 33 (T): CB 72.059 72.059 70.319 1.740 RESID 33 (T): H 8.235 8.235 8.073 0.162 RESID 34 (A): N 129.128 129.128 127.401 1.727 RESID 34 (A): HA 5.572 5.572 5.559 0.013 RESID 34 (A): C 175.686 175.686 174.885 0.801 RESID 34 (A): CA 53.056 53.056 49.700 3.356 RESID 34 (A): CB 25.034 25.034 22.730 2.304 RESID 34 (A): H 9.777 9.777 9.275 0.502 RESID 35 (H): N 116.059 116.059 115.409 0.650 RESID 35 (H): HA 5.511 5.511 5.238 0.273 RESID 35 (H): C 174.302 174.302 173.100 1.202 RESID 35 (H): CA 57.051 57.051 54.825 2.226 RESID 35 (H): CB 36.686 36.686 33.286 3.400 RESID 35 (H): H 7.712 7.712 8.063 -0.351 RESID 36 (I): N 119.551 119.551 121.764 -2.213 RESID 36 (I): HA 4.509 4.509 4.288 0.221 RESID 36 (I): C 175.686 175.686 175.544 0.142 RESID 36 (I): CA 62.671 62.671 60.470 2.201 RESID 36 (I): CB 41.175 41.175 39.439 1.736 RESID 36 (I): H 9.509 9.509 8.925 0.584 RESID 37 (S): N 120.084 120.084 122.948 -2.864 RESID 37 (S): HA 4.543 4.543 4.439 0.104 RESID 37 (S): C 175.073 175.073 176.799 -1.726 RESID 37 (S): CA 61.428 61.428 58.727 2.701 RESID 37 (S): CB 69.228 69.228 64.349 4.879 RESID 37 (S): H 8.427 8.427 8.614 -0.187 RESID 38 (G): N 112.268 112.268 108.281 3.987 RESID 38 (G): C 176.124 176.124 175.713 0.411 RESID 38 (G): CA 49.294 49.294 46.360 2.934 RESID 38 (G): H 9.059 9.059 8.934 0.125 RESID 39 (K): N 121.027 121.027 121.353 -0.326 RESID 39 (K): HA 4.111 4.111 3.837 0.274 RESID 39 (K): C 178.155 178.155 178.736 -0.581 RESID 39 (K): CA 61.553 61.553 59.373 2.180 RESID 39 (K): CB 37.222 37.222 31.719 5.503 RESID 39 (K): H 8.346 8.346 7.678 0.668 RESID 40 (M): N 118.288 118.288 116.385 1.903 RESID 40 (M): HA 4.281 4.281 4.184 0.097 RESID 40 (M): C 177.179 177.179 177.772 -0.593 RESID 40 (M): CA 58.000 58.000 58.800 -0.800 RESID 40 (M): CB 36.025 36.025 32.253 3.772 RESID 40 (M): H 7.741 7.741 7.898 -0.157 RESID 41 (R): N 119.988 119.988 119.758 0.230 RESID 41 (R): HA 4.061 4.061 4.025 0.036 RESID 41 (R): C 177.749 177.749 178.966 -1.217 RESID 41 (R): CA 59.536 59.536 59.104 0.432 RESID 41 (R): CB 32.096 32.096 30.243 1.853 RESID 41 (R): H 7.948 7.948 7.994 -0.046 RESID 42 (K): N 119.136 119.136 117.564 1.572 RESID 42 (K): HA 4.078 4.078 4.052 0.026 RESID 42 (K): C 176.430 176.430 177.686 -1.256 RESID 42 (K): CA 58.518 58.518 57.807 0.711 RESID 42 (K): CB 37.089 37.089 32.405 4.684 RESID 42 (K): H 7.895 7.895 7.602 0.293 RESID 43 (N): N 116.823 116.823 116.997 -0.174 RESID 43 (N): HA 4.666 4.666 4.314 0.352 RESID 43 (N): C 174.310 174.310 174.633 -0.323 RESID 43 (N): CA 54.942 54.942 53.091 1.851 RESID 43 (N): CB 43.371 43.371 38.831 4.540 RESID 43 (N): H 7.840 7.840 8.010 -0.170 RESID 44 (Y): N 118.475 118.475 115.306 3.169 RESID 44 (Y): HA 4.357 4.357 4.049 0.308 RESID 44 (Y): C 175.072 175.072 175.120 -0.048 RESID 44 (Y): CA 59.757 59.757 59.168 0.589 RESID 44 (Y): CB 42.222 42.222 36.715 5.508 RESID 44 (Y): H 7.701 7.701 6.792 0.909 RESID 45 (I): N 123.061 123.061 122.456 0.605 RESID 45 (I): HA 3.912 3.912 3.958 -0.046 RESID 45 (I): C 174.790 174.790 176.284 -1.494 RESID 45 (I): CA 62.935 62.935 63.142 -0.207 RESID 45 (I): CB 40.718 40.718 37.757 2.961 RESID 45 (I): H 7.538 7.538 8.168 -0.630 RESID 46 (R): N 125.163 125.163 130.212 -5.049 RESID 46 (R): HA 4.188 4.188 4.546 -0.358 RESID 46 (R): C 174.870 174.870 174.229 0.641 RESID 46 (R): CA 57.489 57.489 55.764 1.725 RESID 46 (R): CB 35.647 35.647 30.703 4.944 RESID 46 (R): H 8.105 8.105 8.488 -0.383 RESID 47 (I): N 126.439 126.439 126.334 0.105 RESID 47 (I): HA 3.974 3.974 4.273 -0.299 RESID 47 (I): C 173.723 173.723 173.999 -0.276 RESID 47 (I): CA 62.212 62.212 59.751 2.461 RESID 47 (I): CB 42.293 42.293 40.577 1.716 RESID 47 (I): H 8.072 8.072 8.180 -0.108 RESID 48 (L): N 127.845 127.845 128.031 -0.186 RESID 48 (L): HA 4.721 4.721 4.666 0.055 RESID 48 (L): C 177.100 177.100 175.079 2.021 RESID 48 (L): CA 55.642 55.642 54.765 0.877 RESID 48 (L): CB 48.008 48.008 45.031 2.977 RESID 48 (L): H 8.662 8.662 8.329 0.333 RESID 49 (T): N 115.775 115.775 119.832 -4.057 RESID 49 (T): HA 3.611 3.611 4.228 -0.617 RESID 49 (T): C 175.507 175.507 175.272 0.235 RESID 49 (T): CA 67.651 67.651 63.155 4.496 RESID 49 (T): CB 71.174 71.174 69.171 2.003 RESID 49 (T): H 8.281 8.281 8.142 0.139 RESID 50 (G): N 116.246 116.246 117.425 -1.179 RESID 50 (G): C 174.433 174.433 172.903 1.530 RESID 50 (G): CA 46.879 46.879 44.925 1.954 RESID 50 (G): H 9.211 9.211 9.045 0.166 RESID 51 (D): N 121.695 121.695 122.141 -0.446 RESID 51 (D): HA 4.575 4.575 4.769 -0.194 RESID 51 (D): C 175.571 175.571 175.726 -0.155 RESID 51 (D): CA 58.451 58.451 53.056 5.395 RESID 51 (D): CB 45.469 45.469 42.847 2.622 RESID 51 (D): H 8.114 8.114 7.673 0.441 RESID 52 (K): N 121.380 121.380 125.527 -4.147 RESID 52 (K): HA 5.094 5.094 4.460 0.634 RESID 52 (K): C 176.630 176.630 175.915 0.715 RESID 52 (K): CA 57.092 57.092 57.195 -0.103 RESID 52 (K): CB 36.907 36.907 32.387 4.520 RESID 52 (K): H 8.504 8.504 8.137 0.367 RESID 53 (V): N 115.067 115.067 118.541 -3.474 RESID 53 (V): HA 5.183 5.183 5.257 -0.074 RESID 53 (V): C 174.865 174.865 174.610 0.255 RESID 53 (V): CA 59.042 59.042 58.552 0.490 RESID 53 (V): CB 38.523 38.523 35.971 2.552 RESID 53 (V): H 8.730 8.730 9.184 -0.454 RESID 54 (R): N 118.772 118.772 119.756 -0.984 RESID 54 (R): HA 4.894 4.894 4.557 0.337 RESID 54 (R): C 175.140 175.140 175.278 -0.138 RESID 54 (R): CA 56.636 56.636 55.354 1.282 RESID 54 (R): CB 37.543 37.543 31.176 6.367 RESID 54 (R): H 8.208 8.208 8.224 -0.016 RESID 55 (V): N 121.560 121.560 125.356 -3.796 RESID 55 (V): HA 4.742 4.742 4.902 -0.160 RESID 55 (V): C 173.816 173.816 175.406 -1.590 RESID 55 (V): CA 60.803 60.803 61.196 -0.393 RESID 55 (V): CB 36.721 36.721 33.633 3.088 RESID 55 (V): H 8.961 8.961 8.764 0.197 RESID 56 (E): N 126.127 126.127 125.799 0.328 RESID 56 (E): HA 4.903 4.903 5.264 -0.361 RESID 56 (E): C 176.010 176.010 176.039 -0.029 RESID 56 (E): CA 55.767 55.767 54.997 0.770 RESID 56 (E): CB 36.230 36.230 31.822 4.408 RESID 56 (E): H 9.296 9.296 8.532 0.764 RESID 57 (L): N 129.725 129.725 126.725 3.000 RESID 57 (L): HA 4.731 4.731 5.181 -0.450 RESID 57 (L): C 175.520 175.520 177.126 -1.606 RESID 57 (L): CA 56.187 56.187 54.137 2.050 RESID 57 (L): CB 46.040 46.040 43.804 2.236 RESID 57 (L): H 9.057 9.057 8.779 0.278 RESID 58 (T): N 114.373 114.373 110.227 4.146 RESID 58 (T): HA 4.684 4.684 5.104 -0.420 RESID 58 (T): CA 59.837 59.837 58.916 0.921 RESID 58 (T): CB 71.774 71.774 70.664 1.110 RESID 58 (T): H 8.645 8.645 8.076 0.569 RESID 59 (P): HA 4.116 4.116 4.372 -0.256 RESID 59 (P): C 176.717 176.717 177.173 -0.456 RESID 59 (P): CA 67.329 67.329 65.112 2.217 RESID 59 (P): CB 36.396 36.396 31.588 4.808 RESID 60 (Y): N 113.100 113.100 118.121 -5.021 RESID 60 (Y): HA 4.433 4.433 4.353 0.080 RESID 60 (Y): C 175.684 175.684 175.037 0.647 RESID 60 (Y): CA 59.054 59.054 59.616 -0.562 RESID 60 (Y): CB 42.345 42.345 39.088 3.257 RESID 60 (Y): H 7.057 7.057 8.076 -1.019 RESID 61 (D): N 118.239 118.239 116.214 2.025 RESID 61 (D): HA 4.707 4.707 4.764 -0.057 RESID 61 (D): C 175.155 175.155 175.601 -0.446 RESID 61 (D): CA 57.236 57.236 54.062 3.174 RESID 61 (D): CB 45.118 45.118 39.717 5.401 RESID 61 (D): H 7.349 7.349 7.639 -0.290 RESID 62 (L): N 124.571 124.571 121.284 3.287 RESID 62 (L): HA 4.400 4.400 4.201 0.199 RESID 62 (L): C 176.534 176.534 178.329 -1.795 RESID 62 (L): CA 57.064 57.064 57.631 -0.567 RESID 62 (L): CB 45.466 45.466 41.851 3.615 RESID 62 (L): H 8.713 8.713 8.577 0.136 RESID 63 (S): N 113.199 113.199 111.802 1.397 RESID 63 (S): HA 4.672 4.672 4.307 0.365 RESID 63 (S): C 174.199 174.199 174.218 -0.019 RESID 63 (S): CA 60.593 60.593 60.541 0.052 RESID 63 (S): CB 69.233 69.233 63.317 5.916 RESID 63 (S): H 8.515 8.515 8.071 0.444 RESID 64 (K): N 122.388 122.388 119.042 3.346 RESID 64 (K): HA 5.463 5.463 5.155 0.308 RESID 64 (K): C 174.870 174.870 175.100 -0.230 RESID 64 (K): CA 55.588 55.588 55.155 0.433 RESID 64 (K): CB 41.159 41.159 36.757 4.402 RESID 64 (K): H 7.646 7.646 7.902 -0.256 RESID 65 (G): N 103.185 103.185 108.370 -5.185 RESID 65 (G): C 171.434 171.434 171.999 -0.565 RESID 65 (G): CA 48.285 48.285 45.381 2.904 RESID 65 (G): H 7.803 7.803 8.720 -0.917 RESID 66 (R): N 118.652 118.652 116.994 1.658 RESID 66 (R): HA 4.966 4.966 4.408 0.558 RESID 66 (R): C 175.315 175.315 174.228 1.087 RESID 66 (R): CA 54.935 54.935 54.216 0.719 RESID 66 (R): CB 37.020 37.020 33.449 3.571 RESID 66 (R): H 8.468 8.468 8.234 0.234 RESID 67 (I): N 125.685 125.685 120.168 5.517 RESID 67 (I): HA 4.523 4.523 4.953 -0.430 RESID 67 (I): C 175.888 175.888 175.148 0.740 RESID 67 (I): CA 64.978 64.978 60.316 4.662 RESID 67 (I): CB 43.673 43.673 40.987 2.686 RESID 67 (I): H 9.078 9.078 8.040 1.038 RESID 68 (T): N 117.575 117.575 121.242 -3.667 RESID 68 (T): HA 4.485 4.485 4.444 0.041 RESID 68 (T): C 174.989 174.989 173.224 1.765 RESID 68 (T): CA 64.174 64.174 61.962 2.212 RESID 68 (T): CB 72.920 72.920 70.173 2.747 RESID 68 (T): H 8.649 8.649 8.318 0.331 RESID 69 (Y): N 122.143 122.143 124.329 -2.186 RESID 69 (Y): HA 4.591 4.591 4.347 0.244 RESID 69 (Y): C 172.880 172.880 173.072 -0.192 RESID 69 (Y): CA 62.804 62.804 58.608 4.196 RESID 69 (Y): CB 45.410 45.410 39.148 6.262 RESID 69 (Y): H 7.538 7.538 8.363 -0.825 RESID 70 (R): N 126.202 126.202 124.543 1.659 RESID 70 (R): HA 4.616 4.616 5.472 -0.856 RESID 70 (R): C 173.644 173.644 173.639 0.005 RESID 70 (R): CA 57.871 57.871 53.931 3.940 RESID 70 (R): CB 36.386 36.386 34.204 2.182 RESID 70 (R): H 7.716 7.716 7.627 0.089 RESID 71 (A): N 128.442 128.442 123.180 5.262 RESID 71 (A): HA 4.096 4.096 4.508 -0.412 RESID 71 (A): C 176.753 176.753 175.218 1.535 RESID 71 (A): CA 55.266 55.266 51.252 4.014 RESID 71 (A): CB 21.211 21.211 22.299 -1.088 RESID 71 (A): H 8.456 8.456 8.898 -0.442 N HA C CA CB H RESID 3 (K): 2.628 0.047 0.756 3.318 4.732 1.064 RESID 4 (E): -2.333 -0.025 1.393 3.077 4.198 0.108 RESID 5 (D): -3.923 0.085 0.523 2.779 4.228 -0.158 RESID 6 (S): 2.364 0.135 1.002 5.384 3.712 0.720 RESID 7 (F): -1.074 0.006 -1.253 0.883 1.866 0.259 RESID 8 (E): -4.072 0.157 0.280 1.144 5.806 -0.338 RESID 9 (M): -1.082 0.121 0.020 2.406 6.008 -0.144 RESID 10 (E): -2.989 0.045 -0.136 -0.256 4.742 0.163 RESID 11 (G): -4.208 ----- -1.231 3.065 ----- -0.161 RESID 12 (T): -0.651 0.188 0.598 2.502 3.396 0.378 RESID 13 (V): 1.761 -0.469 1.872 5.522 4.027 0.955 RESID 14 (V): 0.650 0.090 1.146 2.772 5.103 1.375 RESID 15 (D): -5.370 0.374 1.146 2.034 4.047 -0.024 RESID 16 (T): -3.021 -0.193 -0.672 3.362 3.093 0.287 RESID 17 (L): -1.302 -0.177 ----- 2.209 -0.659 -0.358 RESID 18 (P): ----- -0.345 -0.160 2.573 5.506 ----- RESID 19 (N): -5.727 -0.228 0.470 3.531 3.615 -0.109 RESID 20 (T): 0.735 0.065 -0.328 2.483 3.028 0.275 RESID 21 (M): -0.656 0.541 1.732 -0.280 0.993 -0.649 RESID 22 (F): 0.000 -0.250 1.153 2.641 4.779 -0.320 RESID 23 (R): 1.721 0.111 1.971 1.007 1.526 -0.181 RESID 24 (V): 2.358 -0.281 -0.451 3.752 3.756 0.834 RESID 25 (E): 0.443 0.149 0.613 0.835 4.117 0.088 RESID 26 (L): 3.846 0.101 2.265 3.516 5.248 0.918 RESID 27 (E): -0.332 0.241 -0.865 1.927 5.510 0.244 RESID 28 (N): -3.012 0.037 1.052 1.937 4.471 -0.860 RESID 29 (G): 2.724 ----- 0.885 2.494 ----- 0.505 RESID 30 (H): -1.264 -0.308 0.378 3.624 0.368 -0.622 RESID 31 (V): 0.617 0.700 2.957 2.392 0.767 -0.080 RESID 32 (V): -3.005 0.304 0.810 -0.263 3.877 0.280 RESID 33 (T): 1.301 0.071 1.358 3.501 1.740 0.162 RESID 34 (A): 1.727 0.013 0.801 3.356 2.304 0.502 RESID 35 (H): 0.650 0.273 1.202 2.226 3.400 -0.351 RESID 36 (I): -2.213 0.221 0.142 2.201 1.736 0.584 RESID 37 (S): -2.864 0.104 -1.726 2.701 4.879 -0.187 RESID 38 (G): 3.987 ----- 0.411 2.934 ----- 0.125 RESID 39 (K): -0.326 0.274 -0.581 2.180 5.503 0.668 RESID 40 (M): 1.903 0.097 -0.593 -0.800 3.772 -0.157 RESID 41 (R): 0.230 0.036 -1.217 0.432 1.853 -0.046 RESID 42 (K): 1.572 0.026 -1.256 0.711 4.684 0.293 RESID 43 (N): -0.174 0.352 -0.323 1.851 4.540 -0.170 RESID 44 (Y): 3.169 0.308 -0.048 0.589 5.508 0.909 RESID 45 (I): 0.605 -0.046 -1.494 -0.207 2.961 -0.630 RESID 46 (R): -5.049 -0.358 0.641 1.725 4.944 -0.383 RESID 47 (I): 0.105 -0.299 -0.276 2.461 1.716 -0.108 RESID 48 (L): -0.186 0.055 2.021 0.877 2.977 0.333 RESID 49 (T): -4.057 -0.617 0.235 4.496 2.003 0.139 RESID 50 (G): -1.179 ----- 1.530 1.954 ----- 0.166 RESID 51 (D): -0.446 -0.194 -0.155 5.395 2.622 0.441 RESID 52 (K): -4.147 0.634 0.715 -0.103 4.520 0.367 RESID 53 (V): -3.474 -0.074 0.255 0.490 2.552 -0.454 RESID 54 (R): -0.984 0.337 -0.138 1.282 6.367 -0.016 RESID 55 (V): -3.796 -0.160 -1.590 -0.393 3.088 0.197 RESID 56 (E): 0.328 -0.361 -0.029 0.770 4.408 0.764 RESID 57 (L): 3.000 -0.450 -1.606 2.050 2.236 0.278 RESID 58 (T): 4.146 -0.420 ----- 0.921 1.110 0.569 RESID 59 (P): ----- -0.256 -0.456 2.217 4.808 ----- RESID 60 (Y): -5.021 0.080 0.647 -0.562 3.257 -1.019 RESID 61 (D): 2.025 -0.057 -0.446 3.174 5.401 -0.290 RESID 62 (L): 3.287 0.199 -1.795 -0.567 3.615 0.136 RESID 63 (S): 1.397 0.365 -0.019 0.052 5.916 0.444 RESID 64 (K): 3.346 0.308 -0.230 0.433 4.402 -0.256 RESID 65 (G): -5.185 ----- -0.565 2.904 ----- -0.917 RESID 66 (R): 1.658 0.558 1.087 0.719 3.571 0.234 RESID 67 (I): 5.517 -0.430 0.740 4.662 2.686 1.038 RESID 68 (T): -3.667 0.041 1.765 2.212 2.747 0.331 RESID 69 (Y): -2.186 0.244 -0.192 4.196 6.262 -0.825 RESID 70 (R): 1.659 -0.856 0.005 3.940 2.182 0.089 RESID 71 (A): 5.262 -0.412 1.535 4.014 -1.088 -0.442 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 68 Average Difference: 0.365 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 75 Average Difference: -0.020 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 68 Average Difference: -0.271 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 2.583 ppm Count: 70 Average Difference: -2.077 +/- 1.546 ppm DATA CS_STAT_INFO CB RMS: 3.939 ppm Count: 65 Average Difference: -3.575 +/- 1.667 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 68 Average Difference: -0.111 +/- 0.506 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 114.551 1.793 RESID 2 (S): HA 4.543 4.543 4.649 -0.106 RESID 2 (S): C 174.500 174.500 173.961 0.539 RESID 2 (S): CA 61.592 61.592 58.750 2.842 RESID 2 (S): CB 68.657 68.657 63.917 4.739 RESID 2 (S): H 8.756 8.756 8.623 0.133 RESID 3 (K): N 123.531 123.531 120.910 2.621 RESID 3 (K): HA 4.325 4.325 4.600 -0.275 RESID 3 (K): C 176.570 176.570 176.315 0.255 RESID 3 (K): CA 59.818 59.818 55.626 4.192 RESID 3 (K): CB 37.493 37.493 32.943 4.550 RESID 3 (K): H 8.582 8.582 7.583 0.999 RESID 4 (E): N 121.085 121.085 120.060 1.025 RESID 4 (E): HA 4.342 4.342 4.237 0.105 RESID 4 (E): C 176.071 176.071 176.548 -0.477 RESID 4 (E): CA 59.923 59.923 56.470 3.453 RESID 4 (E): CB 34.420 34.420 30.565 3.855 RESID 4 (E): H 8.488 8.488 8.447 0.041 RESID 5 (D): N 120.965 120.965 119.168 1.797 RESID 5 (D): HA 4.654 4.654 4.367 0.287 RESID 5 (D): C 175.760 175.760 174.839 0.921 RESID 5 (D): CA 57.262 57.262 54.583 2.679 RESID 5 (D): CB 45.605 45.605 40.468 5.137 RESID 5 (D): H 8.235 8.235 8.415 -0.180 RESID 6 (S): N 114.678 114.678 111.986 2.692 RESID 6 (S): HA 4.783 4.783 4.916 -0.133 RESID 6 (S): C 173.417 173.417 173.894 -0.477 RESID 6 (S): CA 62.802 62.802 58.217 4.585 RESID 6 (S): CB 69.115 69.115 64.678 4.437 RESID 6 (S): H 8.018 8.018 7.550 0.468 RESID 7 (F): N 119.686 119.686 120.759 -1.073 RESID 7 (F): HA 4.861 4.861 4.725 0.136 RESID 7 (F): C 173.245 173.245 174.932 -1.687 RESID 7 (F): CA 58.422 58.422 56.986 1.436 RESID 7 (F): CB 44.730 44.730 42.384 2.346 RESID 7 (F): H 8.612 8.612 8.270 0.342 RESID 8 (E): N 119.627 119.627 123.675 -4.048 RESID 8 (E): HA 5.395 5.395 4.532 0.863 RESID 8 (E): C 176.059 176.059 175.656 0.403 RESID 8 (E): CA 56.352 56.352 56.569 -0.217 RESID 8 (E): CB 37.409 37.409 31.201 6.208 RESID 8 (E): H 8.362 8.362 8.677 -0.315 RESID 9 (M): N 121.547 121.547 123.617 -2.070 RESID 9 (M): HA 4.796 4.796 4.707 0.089 RESID 9 (M): C 174.247 174.247 173.700 0.547 RESID 9 (M): CA 57.733 57.733 54.837 2.896 RESID 9 (M): CB 42.776 42.776 37.097 5.679 RESID 9 (M): H 8.895 8.895 8.642 0.253 RESID 10 (E): N 122.112 122.112 123.213 -1.101 RESID 10 (E): HA 4.988 4.988 5.338 -0.350 RESID 10 (E): C 176.016 176.016 176.351 -0.335 RESID 10 (E): CA 56.685 56.685 55.319 1.366 RESID 10 (E): CB 35.792 35.792 31.679 4.113 RESID 10 (E): H 8.820 8.820 8.581 0.239 RESID 11 (G): N 106.766 106.766 109.268 -2.502 RESID 11 (G): C 171.420 171.420 172.510 -1.090 RESID 11 (G): CA 48.108 48.108 45.352 2.756 RESID 11 (G): H 8.771 8.771 8.895 -0.124 RESID 12 (T): N 116.018 116.018 116.624 -0.606 RESID 12 (T): HA 5.118 5.118 5.081 0.037 RESID 12 (T): C 174.240 174.240 173.895 0.345 RESID 12 (T): CA 64.101 64.101 61.114 2.987 RESID 12 (T): CB 74.309 74.309 70.786 3.523 RESID 12 (T): H 8.434 8.434 8.148 0.286 RESID 13 (V): N 127.555 127.555 125.305 2.250 RESID 13 (V): HA 4.019 4.019 4.474 -0.455 RESID 13 (V): C 176.464 176.464 174.581 1.883 RESID 13 (V): CA 67.667 67.667 62.287 5.380 RESID 13 (V): CB 36.001 36.001 31.987 4.014 RESID 13 (V): H 9.177 9.177 8.232 0.945 RESID 14 (V): N 124.300 124.300 126.094 -1.794 RESID 14 (V): HA 4.659 4.659 4.693 -0.034 RESID 14 (V): C 175.424 175.424 175.159 0.265 RESID 14 (V): CA 64.017 64.017 60.755 3.263 RESID 14 (V): CB 37.769 37.769 33.020 4.749 RESID 14 (V): H 9.240 9.240 8.120 1.120 RESID 15 (D): N 117.873 117.873 123.395 -5.522 RESID 15 (D): HA 5.000 5.000 4.712 0.288 RESID 15 (D): C 175.239 175.239 174.725 0.514 RESID 15 (D): CA 56.485 56.485 54.345 2.140 RESID 15 (D): CB 47.198 47.198 44.082 3.116 RESID 15 (D): H 7.912 7.912 8.171 -0.259 RESID 16 (T): N 115.850 115.850 117.013 -1.163 RESID 16 (T): HA 4.415 4.415 4.630 -0.215 RESID 16 (T): C 172.752 172.752 173.645 -0.893 RESID 16 (T): CA 64.002 64.002 61.242 2.760 RESID 16 (T): CB 73.042 73.042 69.418 3.624 RESID 16 (T): H 8.666 8.666 8.443 0.223 RESID 17 (L): N 124.937 124.937 128.102 -3.165 RESID 17 (L): HA 4.697 4.697 4.829 -0.132 RESID 17 (L): CA 53.254 53.254 51.763 1.491 RESID 17 (L): CB 43.502 43.502 42.909 0.593 RESID 17 (L): H 7.894 7.894 8.016 -0.122 RESID 18 (P): HA 4.372 4.372 4.621 -0.249 RESID 18 (P): C 175.846 175.846 175.928 -0.082 RESID 18 (P): CA 65.227 65.227 62.581 2.647 RESID 18 (P): CB 36.953 36.953 32.333 4.620 RESID 19 (N): N 114.919 114.919 116.115 -1.196 RESID 19 (N): HA 4.345 4.345 4.457 -0.112 RESID 19 (N): C 175.137 175.137 174.162 0.975 RESID 19 (N): CA 56.781 56.781 53.608 3.172 RESID 19 (N): CB 41.332 41.332 36.657 4.675 RESID 19 (N): H 8.714 8.714 8.712 0.002 RESID 20 (T): N 110.616 110.616 107.824 2.792 RESID 20 (T): HA 3.881 3.881 3.713 0.168 RESID 20 (T): C 172.384 172.384 172.728 -0.344 RESID 20 (T): CA 65.985 65.985 63.550 2.435 RESID 20 (T): CB 70.012 70.012 67.325 2.687 RESID 20 (T): H 8.579 8.579 8.281 0.298 RESID 21 (M): N 115.910 115.910 116.326 -0.416 RESID 21 (M): HA 5.074 5.074 4.673 0.401 RESID 21 (M): C 175.080 175.080 173.487 1.593 RESID 21 (M): CA 54.347 54.347 54.544 -0.197 RESID 21 (M): CB 38.359 38.359 37.330 1.029 RESID 21 (M): H 6.314 6.314 6.993 -0.679 RESID 22 (F): N 115.989 115.989 116.023 -0.034 RESID 22 (F): HA 4.997 4.997 5.190 -0.193 RESID 22 (F): C 174.953 174.953 173.828 1.125 RESID 22 (F): CA 59.491 59.491 56.976 2.515 RESID 22 (F): CB 48.216 48.216 43.220 4.996 RESID 22 (F): H 8.744 8.744 9.148 -0.404 RESID 23 (R): N 122.523 122.523 121.328 1.195 RESID 23 (R): HA 5.236 5.236 5.099 0.137 RESID 23 (R): C 175.828 175.828 174.018 1.810 RESID 23 (R): CA 56.069 56.069 54.744 1.325 RESID 23 (R): CB 35.838 35.838 33.943 1.895 RESID 23 (R): H 8.661 8.661 8.448 0.213 RESID 24 (V): N 126.448 126.448 124.872 1.576 RESID 24 (V): HA 4.684 4.684 5.041 -0.357 RESID 24 (V): C 173.637 173.637 173.945 -0.308 RESID 24 (V): CA 62.771 62.771 59.417 3.353 RESID 24 (V): CB 39.529 39.529 34.993 4.536 RESID 24 (V): H 9.342 9.342 8.988 0.354 RESID 25 (E): N 128.611 128.611 128.339 0.272 RESID 25 (E): HA 4.713 4.713 4.610 0.103 RESID 25 (E): C 176.160 176.160 175.574 0.586 RESID 25 (E): CA 56.381 56.381 55.676 0.705 RESID 25 (E): CB 35.171 35.171 31.509 3.662 RESID 25 (E): H 9.125 9.125 9.104 0.021 RESID 26 (L): N 129.185 129.185 125.163 4.022 RESID 26 (L): HA 4.829 4.829 4.709 0.120 RESID 26 (L): C 179.291 179.291 177.279 2.012 RESID 26 (L): CA 57.138 57.138 54.012 3.126 RESID 26 (L): CB 47.294 47.294 41.616 5.678 RESID 26 (L): H 9.305 9.305 8.870 0.435 RESID 27 (E): N 119.943 119.943 121.989 -2.046 RESID 27 (E): HA 4.138 4.138 3.901 0.237 RESID 27 (E): C 175.981 175.981 176.713 -0.732 RESID 27 (E): CA 60.345 60.345 58.861 1.484 RESID 27 (E): CB 34.022 34.022 29.047 4.975 RESID 27 (E): H 8.624 8.624 8.576 0.048 RESID 28 (N): N 114.077 114.077 115.031 -0.954 RESID 28 (N): HA 4.636 4.636 4.616 0.020 RESID 28 (N): C 176.489 176.489 175.453 1.036 RESID 28 (N): CA 55.309 55.309 53.523 1.786 RESID 28 (N): CB 42.187 42.187 37.418 4.769 RESID 28 (N): H 7.268 7.268 8.101 -0.833 RESID 29 (G): N 108.202 108.202 106.301 1.901 RESID 29 (G): C 174.446 174.446 173.396 1.050 RESID 29 (G): CA 47.322 47.322 44.783 2.539 RESID 29 (G): H 8.367 8.367 7.975 0.392 RESID 30 (H): N 119.105 119.105 119.789 -0.684 RESID 30 (H): HA 4.715 4.715 5.018 -0.303 RESID 30 (H): C 173.468 173.468 173.350 0.118 RESID 30 (H): CA 58.053 58.053 55.195 2.858 RESID 30 (H): CB 33.709 33.709 33.966 -0.257 RESID 30 (H): H 7.954 7.954 8.741 -0.787 RESID 31 (V): N 124.046 124.046 122.063 1.983 RESID 31 (V): HA 5.051 5.051 4.527 0.524 RESID 31 (V): C 176.209 176.209 173.586 2.623 RESID 31 (V): CA 62.570 62.570 60.554 2.016 RESID 31 (V): CB 35.054 35.054 33.850 1.204 RESID 31 (V): H 8.601 8.601 8.614 -0.013 RESID 32 (V): N 120.179 120.179 125.531 -5.352 RESID 32 (V): HA 4.786 4.786 4.544 0.242 RESID 32 (V): C 175.124 175.124 174.085 1.039 RESID 32 (V): CA 59.863 59.863 60.486 -0.623 RESID 32 (V): CB 39.829 39.829 36.714 3.115 RESID 32 (V): H 8.966 8.966 9.021 -0.055 RESID 33 (T): N 118.645 118.645 117.473 1.172 RESID 33 (T): HA 5.061 5.061 5.006 0.055 RESID 33 (T): C 174.171 174.171 172.730 1.441 RESID 33 (T): CA 65.278 65.278 61.282 3.996 RESID 33 (T): CB 72.059 72.059 70.294 1.765 RESID 33 (T): H 8.235 8.235 8.399 -0.164 RESID 34 (A): N 129.128 129.128 126.992 2.136 RESID 34 (A): HA 5.572 5.572 5.446 0.126 RESID 34 (A): C 175.686 175.686 174.676 1.010 RESID 34 (A): CA 53.056 53.056 50.176 2.880 RESID 34 (A): CB 25.034 25.034 22.895 2.139 RESID 34 (A): H 9.777 9.777 9.351 0.426 RESID 35 (H): N 116.059 116.059 118.844 -2.785 RESID 35 (H): HA 5.511 5.511 5.279 0.232 RESID 35 (H): C 174.302 174.302 173.091 1.211 RESID 35 (H): CA 57.051 57.051 55.176 1.875 RESID 35 (H): CB 36.686 36.686 33.504 3.182 RESID 35 (H): H 7.712 7.712 8.608 -0.896 RESID 36 (I): N 119.551 119.551 122.765 -3.214 RESID 36 (I): HA 4.509 4.509 4.147 0.362 RESID 36 (I): C 175.686 175.686 174.147 1.539 RESID 36 (I): CA 62.671 62.671 59.766 2.905 RESID 36 (I): CB 41.175 41.175 40.144 1.031 RESID 36 (I): H 9.509 9.509 8.444 1.065 RESID 37 (S): N 120.084 120.084 119.642 0.442 RESID 37 (S): HA 4.543 4.543 4.473 0.070 RESID 37 (S): C 175.073 175.073 176.429 -1.356 RESID 37 (S): CA 61.428 61.428 58.154 3.274 RESID 37 (S): CB 69.228 69.228 64.713 4.515 RESID 37 (S): H 8.427 8.427 8.433 -0.006 RESID 38 (G): N 112.268 112.268 108.670 3.598 RESID 38 (G): C 176.124 176.124 175.787 0.337 RESID 38 (G): CA 49.294 49.294 46.407 2.887 RESID 38 (G): H 9.059 9.059 8.561 0.498 RESID 39 (K): N 121.027 121.027 120.906 0.121 RESID 39 (K): HA 4.111 4.111 3.968 0.143 RESID 39 (K): C 178.155 178.155 178.125 0.030 RESID 39 (K): CA 61.553 61.553 58.523 3.030 RESID 39 (K): CB 37.222 37.222 31.780 5.442 RESID 39 (K): H 8.346 8.346 8.453 -0.107 RESID 40 (M): N 118.288 118.288 118.230 0.058 RESID 40 (M): HA 4.281 4.281 4.166 0.115 RESID 40 (M): C 177.179 177.179 177.287 -0.108 RESID 40 (M): CA 58.000 58.000 58.473 -0.473 RESID 40 (M): CB 36.025 36.025 32.666 3.359 RESID 40 (M): H 7.741 7.741 7.522 0.219 RESID 41 (R): N 119.988 119.988 118.217 1.771 RESID 41 (R): HA 4.061 4.061 4.097 -0.036 RESID 41 (R): C 177.749 177.749 179.195 -1.446 RESID 41 (R): CA 59.536 59.536 58.875 0.661 RESID 41 (R): CB 32.096 32.096 30.384 1.712 RESID 41 (R): H 7.948 7.948 7.806 0.142 RESID 42 (K): N 119.136 119.136 118.510 0.626 RESID 42 (K): HA 4.078 4.078 4.189 -0.111 RESID 42 (K): C 176.430 176.430 177.334 -0.904 RESID 42 (K): CA 58.518 58.518 58.073 0.445 RESID 42 (K): CB 37.089 37.089 31.900 5.189 RESID 42 (K): H 7.895 7.895 7.663 0.232 RESID 43 (N): N 116.823 116.823 116.922 -0.099 RESID 43 (N): HA 4.666 4.666 3.924 0.742 RESID 43 (N): C 174.310 174.310 174.278 0.032 RESID 43 (N): CA 54.942 54.942 53.216 1.726 RESID 43 (N): CB 43.371 43.371 38.757 4.614 RESID 43 (N): H 7.840 7.840 7.486 0.354 RESID 44 (Y): N 118.475 118.475 115.311 3.164 RESID 44 (Y): HA 4.357 4.357 4.043 0.314 RESID 44 (Y): C 175.072 175.072 175.299 -0.227 RESID 44 (Y): CA 59.757 59.757 58.679 1.078 RESID 44 (Y): CB 42.222 42.222 36.125 6.097 RESID 44 (Y): H 7.701 7.701 7.257 0.444 RESID 45 (I): N 123.061 123.061 121.968 1.093 RESID 45 (I): HA 3.912 3.912 3.909 0.003 RESID 45 (I): C 174.790 174.790 175.791 -1.001 RESID 45 (I): CA 62.935 62.935 62.491 0.444 RESID 45 (I): CB 40.718 40.718 38.227 2.491 RESID 45 (I): H 7.538 7.538 8.226 -0.688 RESID 46 (R): N 125.163 125.163 124.482 0.681 RESID 46 (R): HA 4.188 4.188 4.261 -0.073 RESID 46 (R): C 174.870 174.870 176.144 -1.274 RESID 46 (R): CA 57.489 57.489 55.547 1.942 RESID 46 (R): CB 35.647 35.647 30.756 4.891 RESID 46 (R): H 8.105 8.105 8.163 -0.058 RESID 47 (I): N 126.439 126.439 121.490 4.949 RESID 47 (I): HA 3.974 3.974 4.118 -0.144 RESID 47 (I): C 173.723 173.723 176.569 -2.846 RESID 47 (I): CA 62.212 62.212 60.279 1.933 RESID 47 (I): CB 42.293 42.293 37.344 4.949 RESID 47 (I): H 8.072 8.072 8.296 -0.224 RESID 48 (L): N 127.845 127.845 125.237 2.608 RESID 48 (L): HA 4.721 4.721 4.285 0.436 RESID 48 (L): C 177.100 177.100 177.361 -0.261 RESID 48 (L): CA 55.642 55.642 54.640 1.002 RESID 48 (L): CB 48.008 48.008 41.847 6.161 RESID 48 (L): H 8.662 8.662 8.212 0.450 RESID 49 (T): N 115.775 115.775 115.071 0.704 RESID 49 (T): HA 3.611 3.611 4.018 -0.407 RESID 49 (T): C 175.507 175.507 175.069 0.438 RESID 49 (T): CA 67.651 67.651 63.844 3.807 RESID 49 (T): CB 71.174 71.174 69.329 1.845 RESID 49 (T): H 8.281 8.281 8.004 0.277 RESID 50 (G): N 116.246 116.246 116.189 0.057 RESID 50 (G): C 174.433 174.433 172.781 1.652 RESID 50 (G): CA 46.879 46.879 44.782 2.098 RESID 50 (G): H 9.211 9.211 8.920 0.291 RESID 51 (D): N 121.695 121.695 121.977 -0.282 RESID 51 (D): HA 4.575 4.575 4.677 -0.102 RESID 51 (D): C 175.571 175.571 175.386 0.185 RESID 51 (D): CA 58.451 58.451 53.390 5.061 RESID 51 (D): CB 45.469 45.469 42.928 2.541 RESID 51 (D): H 8.114 8.114 7.651 0.463 RESID 52 (K): N 121.380 121.380 125.249 -3.869 RESID 52 (K): HA 5.094 5.094 4.473 0.621 RESID 52 (K): C 176.630 176.630 175.889 0.741 RESID 52 (K): CA 57.092 57.092 56.506 0.586 RESID 52 (K): CB 36.907 36.907 32.264 4.643 RESID 52 (K): H 8.504 8.504 8.138 0.366 RESID 53 (V): N 115.067 115.067 117.556 -2.489 RESID 53 (V): HA 5.183 5.183 5.193 -0.010 RESID 53 (V): C 174.865 174.865 174.137 0.728 RESID 53 (V): CA 59.042 59.042 58.190 0.852 RESID 53 (V): CB 38.523 38.523 36.407 2.116 RESID 53 (V): H 8.730 8.730 9.141 -0.411 RESID 54 (R): N 118.772 118.772 121.148 -2.376 RESID 54 (R): HA 4.894 4.894 4.689 0.205 RESID 54 (R): C 175.140 175.140 175.531 -0.391 RESID 54 (R): CA 56.636 56.636 55.609 1.027 RESID 54 (R): CB 37.543 37.543 31.215 6.328 RESID 54 (R): H 8.208 8.208 8.137 0.071 RESID 55 (V): N 121.560 121.560 127.683 -6.123 RESID 55 (V): HA 4.742 4.742 5.133 -0.391 RESID 55 (V): C 173.816 173.816 175.339 -1.523 RESID 55 (V): CA 60.803 60.803 61.005 -0.202 RESID 55 (V): CB 36.721 36.721 33.103 3.618 RESID 55 (V): H 8.961 8.961 9.347 -0.386 RESID 56 (E): N 126.127 126.127 125.221 0.906 RESID 56 (E): HA 4.903 4.903 5.232 -0.329 RESID 56 (E): C 176.010 176.010 176.058 -0.048 RESID 56 (E): CA 55.767 55.767 53.872 1.895 RESID 56 (E): CB 36.230 36.230 31.734 4.496 RESID 56 (E): H 9.296 9.296 8.345 0.951 RESID 57 (L): N 129.725 129.725 126.272 3.453 RESID 57 (L): HA 4.731 4.731 4.593 0.138 RESID 57 (L): C 175.520 175.520 177.724 -2.204 RESID 57 (L): CA 56.187 56.187 53.986 2.201 RESID 57 (L): CB 46.040 46.040 42.605 3.436 RESID 57 (L): H 9.057 9.057 8.760 0.297 RESID 58 (T): N 114.373 114.373 114.546 -0.173 RESID 58 (T): HA 4.684 4.684 4.376 0.308 RESID 58 (T): CA 59.837 59.837 59.999 -0.162 RESID 58 (T): CB 71.774 71.774 68.422 3.352 RESID 58 (T): H 8.645 8.645 7.884 0.761 RESID 59 (P): HA 4.116 4.116 4.190 -0.074 RESID 59 (P): C 176.717 176.717 176.585 0.132 RESID 59 (P): CA 67.329 67.329 64.959 2.370 RESID 59 (P): CB 36.396 36.396 31.359 5.037 RESID 60 (Y): N 113.100 113.100 113.790 -0.690 RESID 60 (Y): HA 4.433 4.433 4.448 -0.015 RESID 60 (Y): C 175.684 175.684 176.139 -0.455 RESID 60 (Y): CA 59.054 59.054 56.426 2.628 RESID 60 (Y): CB 42.345 42.345 38.189 4.156 RESID 60 (Y): H 7.057 7.057 6.510 0.547 RESID 61 (D): N 118.239 118.239 118.415 -0.176 RESID 61 (D): HA 4.707 4.707 4.270 0.437 RESID 61 (D): C 175.155 175.155 176.154 -0.999 RESID 61 (D): CA 57.236 57.236 55.135 2.101 RESID 61 (D): CB 45.118 45.118 39.670 5.448 RESID 61 (D): H 7.349 7.349 8.154 -0.805 RESID 62 (L): N 124.571 124.571 117.771 6.800 RESID 62 (L): HA 4.400 4.400 4.514 -0.114 RESID 62 (L): C 176.534 176.534 177.998 -1.464 RESID 62 (L): CA 57.064 57.064 56.313 0.751 RESID 62 (L): CB 45.466 45.466 41.872 3.594 RESID 62 (L): H 8.713 8.713 8.270 0.443 RESID 63 (S): N 113.199 113.199 112.825 0.374 RESID 63 (S): HA 4.672 4.672 4.588 0.084 RESID 63 (S): C 174.199 174.199 173.431 0.768 RESID 63 (S): CA 60.593 60.593 57.742 2.851 RESID 63 (S): CB 69.233 69.233 64.205 5.028 RESID 63 (S): H 8.515 8.515 8.506 0.009 RESID 64 (K): N 122.388 122.388 120.796 1.592 RESID 64 (K): HA 5.463 5.463 5.094 0.369 RESID 64 (K): C 174.870 174.870 175.505 -0.635 RESID 64 (K): CA 55.588 55.588 54.894 0.695 RESID 64 (K): CB 41.159 41.159 36.299 4.860 RESID 64 (K): H 7.646 7.646 7.869 -0.223 RESID 65 (G): N 103.185 103.185 108.129 -4.944 RESID 65 (G): C 171.434 171.434 172.416 -0.982 RESID 65 (G): CA 48.285 48.285 45.070 3.215 RESID 65 (G): H 7.803 7.803 9.013 -1.210 RESID 66 (R): N 118.652 118.652 117.164 1.488 RESID 66 (R): HA 4.966 4.966 4.828 0.138 RESID 66 (R): C 175.315 175.315 174.694 0.621 RESID 66 (R): CA 54.935 54.935 54.369 0.566 RESID 66 (R): CB 37.020 37.020 33.925 3.095 RESID 66 (R): H 8.468 8.468 8.324 0.144 RESID 67 (I): N 125.685 125.685 120.858 4.827 RESID 67 (I): HA 4.523 4.523 4.702 -0.179 RESID 67 (I): C 175.888 175.888 175.499 0.389 RESID 67 (I): CA 64.978 64.978 60.618 4.360 RESID 67 (I): CB 43.673 43.673 39.939 3.734 RESID 67 (I): H 9.078 9.078 8.068 1.010 RESID 68 (T): N 117.575 117.575 122.775 -5.200 RESID 68 (T): HA 4.485 4.485 4.406 0.079 RESID 68 (T): C 174.989 174.989 172.869 2.120 RESID 68 (T): CA 64.174 64.174 62.186 1.988 RESID 68 (T): CB 72.920 72.920 70.015 2.905 RESID 68 (T): H 8.649 8.649 8.431 0.218 RESID 69 (Y): N 122.143 122.143 123.001 -0.858 RESID 69 (Y): HA 4.591 4.591 4.342 0.249 RESID 69 (Y): C 172.880 172.880 172.887 -0.007 RESID 69 (Y): CA 62.804 62.804 58.028 4.776 RESID 69 (Y): CB 45.410 45.410 38.223 7.187 RESID 69 (Y): H 7.538 7.538 8.223 -0.685 RESID 70 (R): N 126.202 126.202 124.726 1.476 RESID 70 (R): HA 4.616 4.616 4.807 -0.191 RESID 70 (R): C 173.644 173.644 174.642 -0.998 RESID 70 (R): CA 57.871 57.871 55.327 2.544 RESID 70 (R): CB 36.386 36.386 31.658 4.728 RESID 70 (R): H 7.716 7.716 7.969 -0.253 RESID 71 (A): N 128.442 128.442 127.839 0.603 RESID 71 (A): HA 4.096 4.096 4.678 -0.582 RESID 71 (A): C 176.753 176.753 174.749 2.004 RESID 71 (A): CA 55.266 55.266 50.856 4.410 RESID 71 (A): CB 21.211 21.211 22.273 -1.062 RESID 71 (A): H 8.456 8.456 9.001 -0.545 N HA C CA CB H RESID 3 (K): 2.621 -0.275 0.255 4.192 4.550 0.999 RESID 4 (E): 1.025 0.105 -0.477 3.453 3.855 0.041 RESID 5 (D): 1.797 0.287 0.921 2.679 5.137 -0.180 RESID 6 (S): 2.692 -0.133 -0.477 4.585 4.437 0.468 RESID 7 (F): -1.073 0.136 -1.687 1.436 2.346 0.342 RESID 8 (E): -4.048 0.863 0.403 -0.217 6.208 -0.315 RESID 9 (M): -2.070 0.089 0.547 2.896 5.679 0.253 RESID 10 (E): -1.101 -0.350 -0.335 1.366 4.113 0.239 RESID 11 (G): -2.502 ----- -1.090 2.756 ----- -0.124 RESID 12 (T): -0.606 0.037 0.345 2.987 3.523 0.286 RESID 13 (V): 2.250 -0.455 1.883 5.380 4.014 0.945 RESID 14 (V): -1.794 -0.034 0.265 3.263 4.749 1.120 RESID 15 (D): -5.522 0.288 0.514 2.140 3.116 -0.259 RESID 16 (T): -1.163 -0.215 -0.893 2.760 3.624 0.223 RESID 17 (L): -3.165 -0.132 ----- 1.491 0.593 -0.122 RESID 18 (P): ----- -0.249 -0.082 2.647 4.620 ----- RESID 19 (N): -1.196 -0.112 0.975 3.172 4.675 0.002 RESID 20 (T): 2.792 0.168 -0.344 2.435 2.687 0.298 RESID 21 (M): -0.416 0.401 1.593 -0.197 1.029 -0.679 RESID 22 (F): -0.034 -0.193 1.125 2.515 4.996 -0.404 RESID 23 (R): 1.195 0.137 1.810 1.325 1.895 0.213 RESID 24 (V): 1.576 -0.357 -0.308 3.353 4.536 0.354 RESID 25 (E): 0.272 0.103 0.586 0.705 3.662 0.021 RESID 26 (L): 4.022 0.120 2.012 3.126 5.678 0.435 RESID 27 (E): -2.046 0.237 -0.732 1.484 4.975 0.048 RESID 28 (N): -0.954 0.020 1.036 1.786 4.769 -0.833 RESID 29 (G): 1.901 ----- 1.050 2.539 ----- 0.392 RESID 30 (H): -0.684 -0.303 0.118 2.858 -0.257 -0.787 RESID 31 (V): 1.983 0.524 2.623 2.016 1.204 -0.013 RESID 32 (V): -5.352 0.242 1.039 -0.623 3.115 -0.055 RESID 33 (T): 1.172 0.055 1.441 3.996 1.765 -0.164 RESID 34 (A): 2.136 0.126 1.010 2.880 2.139 0.426 RESID 35 (H): -2.785 0.232 1.211 1.875 3.182 -0.896 RESID 36 (I): -3.214 0.362 1.539 2.905 1.031 1.065 RESID 37 (S): 0.442 0.070 -1.356 3.274 4.515 -0.006 RESID 38 (G): 3.598 ----- 0.337 2.887 ----- 0.498 RESID 39 (K): 0.121 0.143 0.030 3.030 5.442 -0.107 RESID 40 (M): 0.058 0.115 -0.108 -0.473 3.359 0.219 RESID 41 (R): 1.771 -0.036 -1.446 0.661 1.712 0.142 RESID 42 (K): 0.626 -0.111 -0.904 0.445 5.189 0.232 RESID 43 (N): -0.099 0.742 0.032 1.726 4.614 0.354 RESID 44 (Y): 3.164 0.314 -0.227 1.078 6.097 0.444 RESID 45 (I): 1.093 0.003 -1.001 0.444 2.491 -0.688 RESID 46 (R): 0.681 -0.073 -1.274 1.942 4.891 -0.058 RESID 47 (I): 4.949 -0.144 -2.846 1.933 4.949 -0.224 RESID 48 (L): 2.608 0.436 -0.261 1.002 6.161 0.450 RESID 49 (T): 0.704 -0.407 0.438 3.807 1.845 0.277 RESID 50 (G): 0.057 ----- 1.652 2.098 ----- 0.291 RESID 51 (D): -0.282 -0.102 0.185 5.061 2.541 0.463 RESID 52 (K): -3.869 0.621 0.741 0.586 4.643 0.366 RESID 53 (V): -2.489 -0.010 0.728 0.852 2.116 -0.411 RESID 54 (R): -2.376 0.205 -0.391 1.027 6.328 0.071 RESID 55 (V): -6.123 -0.391 -1.523 -0.202 3.618 -0.386 RESID 56 (E): 0.906 -0.329 -0.048 1.895 4.496 0.951 RESID 57 (L): 3.453 0.138 -2.204 2.201 3.436 0.297 RESID 58 (T): -0.173 0.308 ----- -0.162 3.352 0.761 RESID 59 (P): ----- -0.074 0.132 2.370 5.037 ----- RESID 60 (Y): -0.690 -0.015 -0.455 2.628 4.156 0.547 RESID 61 (D): -0.176 0.437 -0.999 2.101 5.448 -0.805 RESID 62 (L): 6.800 -0.114 -1.464 0.751 3.594 0.443 RESID 63 (S): 0.374 0.084 0.768 2.851 5.028 0.009 RESID 64 (K): 1.592 0.369 -0.635 0.695 4.860 -0.223 RESID 65 (G): -4.944 ----- -0.982 3.215 ----- -1.210 RESID 66 (R): 1.488 0.138 0.621 0.566 3.095 0.144 RESID 67 (I): 4.827 -0.179 0.389 4.360 3.734 1.010 RESID 68 (T): -5.200 0.079 2.120 1.988 2.905 0.218 RESID 69 (Y): -0.858 0.249 -0.007 4.776 7.187 -0.685 RESID 70 (R): 1.476 -0.191 -0.998 2.544 4.728 -0.253 RESID 71 (A): 0.603 -0.582 2.004 4.410 -1.062 -0.545 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 68 Average Difference: -0.053 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 75 Average Difference: -0.043 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 68 Average Difference: -0.139 +/- 1.109 ppm DATA CS_STAT_INFO CA RMS: 2.584 ppm Count: 70 Average Difference: -2.188 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 4.135 ppm Count: 65 Average Difference: -3.798 +/- 1.646 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 68 Average Difference: -0.089 +/- 0.497 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 116.241 0.103 RESID 2 (S): HA 4.543 4.543 4.203 0.340 RESID 2 (S): C 174.500 174.500 173.386 1.114 RESID 2 (S): CA 61.592 61.592 59.102 2.490 RESID 2 (S): CB 68.657 68.657 63.234 5.423 RESID 2 (S): H 8.756 8.756 8.256 0.500 RESID 3 (K): N 123.531 123.531 122.634 0.897 RESID 3 (K): HA 4.325 4.325 4.430 -0.105 RESID 3 (K): C 176.570 176.570 175.255 1.315 RESID 3 (K): CA 59.818 59.818 55.348 4.470 RESID 3 (K): CB 37.493 37.493 34.166 3.327 RESID 3 (K): H 8.582 8.582 8.400 0.182 RESID 4 (E): N 121.085 121.085 120.925 0.160 RESID 4 (E): HA 4.342 4.342 4.229 0.113 RESID 4 (E): C 176.071 176.071 176.204 -0.133 RESID 4 (E): CA 59.923 59.923 56.006 3.917 RESID 4 (E): CB 34.420 34.420 30.027 4.393 RESID 4 (E): H 8.488 8.488 8.335 0.153 RESID 5 (D): N 120.965 120.965 119.681 1.284 RESID 5 (D): HA 4.654 4.654 4.398 0.256 RESID 5 (D): C 175.760 175.760 175.443 0.317 RESID 5 (D): CA 57.262 57.262 54.148 3.114 RESID 5 (D): CB 45.605 45.605 40.918 4.687 RESID 5 (D): H 8.235 8.235 8.423 -0.188 RESID 6 (S): N 114.678 114.678 112.997 1.681 RESID 6 (S): HA 4.783 4.783 4.218 0.565 RESID 6 (S): C 173.417 173.417 173.279 0.138 RESID 6 (S): CA 62.802 62.802 58.384 4.418 RESID 6 (S): CB 69.115 69.115 64.219 4.896 RESID 6 (S): H 8.018 8.018 7.256 0.762 RESID 7 (F): N 119.686 119.686 119.707 -0.021 RESID 7 (F): HA 4.861 4.861 4.824 0.037 RESID 7 (F): C 173.245 173.245 174.041 -0.796 RESID 7 (F): CA 58.422 58.422 57.169 1.253 RESID 7 (F): CB 44.730 44.730 43.995 0.735 RESID 7 (F): H 8.612 8.612 7.961 0.651 RESID 8 (E): N 119.627 119.627 121.083 -1.456 RESID 8 (E): HA 5.395 5.395 5.325 0.070 RESID 8 (E): C 176.059 176.059 175.583 0.476 RESID 8 (E): CA 56.352 56.352 54.571 1.781 RESID 8 (E): CB 37.409 37.409 32.488 4.921 RESID 8 (E): H 8.362 8.362 8.798 -0.436 RESID 9 (M): N 121.547 121.547 121.708 -0.161 RESID 9 (M): HA 4.796 4.796 4.707 0.089 RESID 9 (M): C 174.247 174.247 173.963 0.284 RESID 9 (M): CA 57.733 57.733 55.417 2.316 RESID 9 (M): CB 42.776 42.776 37.059 5.717 RESID 9 (M): H 8.895 8.895 8.799 0.096 RESID 10 (E): N 122.112 122.112 124.851 -2.739 RESID 10 (E): HA 4.988 4.988 5.263 -0.275 RESID 10 (E): C 176.016 176.016 176.792 -0.776 RESID 10 (E): CA 56.685 56.685 55.897 0.788 RESID 10 (E): CB 35.792 35.792 30.720 5.072 RESID 10 (E): H 8.820 8.820 8.671 0.149 RESID 11 (G): N 106.766 106.766 109.869 -3.103 RESID 11 (G): C 171.420 171.420 172.688 -1.268 RESID 11 (G): CA 48.108 48.108 45.215 2.893 RESID 11 (G): H 8.771 8.771 8.924 -0.153 RESID 12 (T): N 116.018 116.018 115.581 0.437 RESID 12 (T): HA 5.118 5.118 5.099 0.019 RESID 12 (T): C 174.240 174.240 173.533 0.707 RESID 12 (T): CA 64.101 64.101 60.751 3.350 RESID 12 (T): CB 74.309 74.309 72.040 2.269 RESID 12 (T): H 8.434 8.434 8.456 -0.022 RESID 13 (V): N 127.555 127.555 125.193 2.362 RESID 13 (V): HA 4.019 4.019 4.522 -0.503 RESID 13 (V): C 176.464 176.464 174.358 2.106 RESID 13 (V): CA 67.667 67.667 61.786 5.881 RESID 13 (V): CB 36.001 36.001 32.054 3.947 RESID 13 (V): H 9.177 9.177 8.252 0.925 RESID 14 (V): N 124.300 124.300 125.605 -1.305 RESID 14 (V): HA 4.659 4.659 4.337 0.322 RESID 14 (V): C 175.424 175.424 174.148 1.276 RESID 14 (V): CA 64.017 64.017 61.282 2.735 RESID 14 (V): CB 37.769 37.769 31.646 6.123 RESID 14 (V): H 9.240 9.240 7.890 1.350 RESID 15 (D): N 117.873 117.873 123.595 -5.722 RESID 15 (D): HA 5.000 5.000 4.718 0.282 RESID 15 (D): C 175.239 175.239 174.517 0.722 RESID 15 (D): CA 56.485 56.485 54.759 1.726 RESID 15 (D): CB 47.198 47.198 43.833 3.365 RESID 15 (D): H 7.912 7.912 8.106 -0.194 RESID 16 (T): N 115.850 115.850 116.337 -0.487 RESID 16 (T): HA 4.415 4.415 4.858 -0.443 RESID 16 (T): C 172.752 172.752 173.755 -1.003 RESID 16 (T): CA 64.002 64.002 61.427 2.575 RESID 16 (T): CB 73.042 73.042 70.106 2.936 RESID 16 (T): H 8.666 8.666 8.453 0.213 RESID 17 (L): N 124.937 124.937 125.616 -0.679 RESID 17 (L): HA 4.697 4.697 4.931 -0.234 RESID 17 (L): CA 53.254 53.254 51.606 1.648 RESID 17 (L): CB 43.502 43.502 42.706 0.796 RESID 17 (L): H 7.894 7.894 8.548 -0.654 RESID 18 (P): HA 4.372 4.372 4.610 -0.238 RESID 18 (P): C 175.846 175.846 176.295 -0.449 RESID 18 (P): CA 65.227 65.227 62.255 2.972 RESID 18 (P): CB 36.953 36.953 32.573 4.380 RESID 19 (N): N 114.919 114.919 116.663 -1.744 RESID 19 (N): HA 4.345 4.345 4.476 -0.131 RESID 19 (N): C 175.137 175.137 174.157 0.980 RESID 19 (N): CA 56.781 56.781 53.540 3.241 RESID 19 (N): CB 41.332 41.332 38.130 3.203 RESID 19 (N): H 8.714 8.714 8.728 -0.014 RESID 20 (T): N 110.616 110.616 108.412 2.204 RESID 20 (T): HA 3.881 3.881 3.819 0.062 RESID 20 (T): C 172.384 172.384 172.922 -0.538 RESID 20 (T): CA 65.985 65.985 63.058 2.927 RESID 20 (T): CB 70.012 70.012 67.041 2.971 RESID 20 (T): H 8.579 8.579 8.199 0.380 RESID 21 (M): N 115.910 115.910 115.433 0.477 RESID 21 (M): HA 5.074 5.074 4.564 0.510 RESID 21 (M): C 175.080 175.080 173.168 1.912 RESID 21 (M): CA 54.347 54.347 54.075 0.272 RESID 21 (M): CB 38.359 38.359 36.287 2.072 RESID 21 (M): H 6.314 6.314 6.935 -0.621 RESID 22 (F): N 115.989 115.989 115.429 0.560 RESID 22 (F): HA 4.997 4.997 5.065 -0.068 RESID 22 (F): C 174.953 174.953 173.838 1.115 RESID 22 (F): CA 59.491 59.491 57.396 2.095 RESID 22 (F): CB 48.216 48.216 43.215 5.001 RESID 22 (F): H 8.744 8.744 8.810 -0.066 RESID 23 (R): N 122.523 122.523 121.548 0.975 RESID 23 (R): HA 5.236 5.236 4.921 0.315 RESID 23 (R): C 175.828 175.828 174.253 1.575 RESID 23 (R): CA 56.069 56.069 55.030 1.039 RESID 23 (R): CB 35.838 35.838 33.029 2.809 RESID 23 (R): H 8.661 8.661 8.334 0.327 RESID 24 (V): N 126.448 126.448 125.526 0.922 RESID 24 (V): HA 4.684 4.684 4.951 -0.267 RESID 24 (V): C 173.637 173.637 174.165 -0.528 RESID 24 (V): CA 62.771 62.771 59.492 3.279 RESID 24 (V): CB 39.529 39.529 34.497 5.032 RESID 24 (V): H 9.342 9.342 8.939 0.403 RESID 25 (E): N 128.611 128.611 128.335 0.276 RESID 25 (E): HA 4.713 4.713 4.586 0.127 RESID 25 (E): C 176.160 176.160 175.122 1.038 RESID 25 (E): CA 56.381 56.381 55.087 1.294 RESID 25 (E): CB 35.171 35.171 31.494 3.677 RESID 25 (E): H 9.125 9.125 9.273 -0.148 RESID 26 (L): N 129.185 129.185 124.977 4.208 RESID 26 (L): HA 4.829 4.829 4.761 0.068 RESID 26 (L): C 179.291 179.291 177.170 2.121 RESID 26 (L): CA 57.138 57.138 53.722 3.416 RESID 26 (L): CB 47.294 47.294 42.179 5.115 RESID 26 (L): H 9.305 9.305 8.463 0.842 RESID 27 (E): N 119.943 119.943 120.808 -0.865 RESID 27 (E): HA 4.138 4.138 3.900 0.238 RESID 27 (E): C 175.981 175.981 176.466 -0.485 RESID 27 (E): CA 60.345 60.345 58.684 1.661 RESID 27 (E): CB 34.022 34.022 28.818 5.204 RESID 27 (E): H 8.624 8.624 8.556 0.068 RESID 28 (N): N 114.077 114.077 115.516 -1.439 RESID 28 (N): HA 4.636 4.636 4.585 0.051 RESID 28 (N): C 176.489 176.489 175.338 1.151 RESID 28 (N): CA 55.309 55.309 53.203 2.106 RESID 28 (N): CB 42.187 42.187 37.572 4.615 RESID 28 (N): H 7.268 7.268 7.942 -0.674 RESID 29 (G): N 108.202 108.202 104.983 3.219 RESID 29 (G): C 174.446 174.446 173.688 0.758 RESID 29 (G): CA 47.322 47.322 44.826 2.496 RESID 29 (G): H 8.367 8.367 7.830 0.537 RESID 30 (H): N 119.105 119.105 120.387 -1.282 RESID 30 (H): HA 4.715 4.715 5.013 -0.298 RESID 30 (H): C 173.468 173.468 173.006 0.462 RESID 30 (H): CA 58.053 58.053 54.729 3.324 RESID 30 (H): CB 33.709 33.709 33.542 0.167 RESID 30 (H): H 7.954 7.954 8.548 -0.594 RESID 31 (V): N 124.046 124.046 121.617 2.429 RESID 31 (V): HA 5.051 5.051 4.219 0.832 RESID 31 (V): C 176.209 176.209 173.559 2.650 RESID 31 (V): CA 62.570 62.570 60.685 1.885 RESID 31 (V): CB 35.054 35.054 34.881 0.173 RESID 31 (V): H 8.601 8.601 8.187 0.414 RESID 32 (V): N 120.179 120.179 124.193 -4.014 RESID 32 (V): HA 4.786 4.786 4.402 0.384 RESID 32 (V): C 175.124 175.124 174.403 0.721 RESID 32 (V): CA 59.863 59.863 60.235 -0.372 RESID 32 (V): CB 39.829 39.829 36.149 3.680 RESID 32 (V): H 8.966 8.966 8.868 0.098 RESID 33 (T): N 118.645 118.645 117.700 0.945 RESID 33 (T): HA 5.061 5.061 4.941 0.120 RESID 33 (T): C 174.171 174.171 172.960 1.211 RESID 33 (T): CA 65.278 65.278 61.450 3.828 RESID 33 (T): CB 72.059 72.059 70.634 1.425 RESID 33 (T): H 8.235 8.235 8.065 0.170 RESID 34 (A): N 129.128 129.128 126.044 3.084 RESID 34 (A): HA 5.572 5.572 5.492 0.080 RESID 34 (A): C 175.686 175.686 174.910 0.776 RESID 34 (A): CA 53.056 53.056 50.707 2.349 RESID 34 (A): CB 25.034 25.034 22.228 2.806 RESID 34 (A): H 9.777 9.777 9.088 0.689 RESID 35 (H): N 116.059 116.059 114.464 1.595 RESID 35 (H): HA 5.511 5.511 5.248 0.263 RESID 35 (H): C 174.302 174.302 173.930 0.372 RESID 35 (H): CA 57.051 57.051 54.120 2.930 RESID 35 (H): CB 36.686 36.686 32.800 3.886 RESID 35 (H): H 7.712 7.712 7.928 -0.216 RESID 36 (I): N 119.551 119.551 120.882 -1.331 RESID 36 (I): HA 4.509 4.509 4.179 0.330 RESID 36 (I): C 175.686 175.686 175.588 0.098 RESID 36 (I): CA 62.671 62.671 60.913 1.758 RESID 36 (I): CB 41.175 41.175 39.310 1.865 RESID 36 (I): H 9.509 9.509 8.749 0.760 RESID 37 (S): N 120.084 120.084 119.780 0.304 RESID 37 (S): HA 4.543 4.543 4.607 -0.064 RESID 37 (S): C 175.073 175.073 176.435 -1.362 RESID 37 (S): CA 61.428 61.428 58.886 2.542 RESID 37 (S): CB 69.228 69.228 64.135 5.093 RESID 37 (S): H 8.427 8.427 8.514 -0.087 RESID 38 (G): N 112.268 112.268 109.460 2.808 RESID 38 (G): C 176.124 176.124 175.668 0.456 RESID 38 (G): CA 49.294 49.294 46.314 2.980 RESID 38 (G): H 9.059 9.059 8.658 0.401 RESID 39 (K): N 121.027 121.027 121.464 -0.437 RESID 39 (K): HA 4.111 4.111 3.960 0.151 RESID 39 (K): C 178.155 178.155 178.226 -0.071 RESID 39 (K): CA 61.553 61.553 59.415 2.138 RESID 39 (K): CB 37.222 37.222 32.185 5.037 RESID 39 (K): H 8.346 8.346 8.416 -0.070 RESID 40 (M): N 118.288 118.288 117.645 0.643 RESID 40 (M): HA 4.281 4.281 4.274 0.007 RESID 40 (M): C 177.179 177.179 177.379 -0.200 RESID 40 (M): CA 58.000 58.000 58.272 -0.272 RESID 40 (M): CB 36.025 36.025 32.865 3.160 RESID 40 (M): H 7.741 7.741 7.594 0.147 RESID 41 (R): N 119.988 119.988 120.676 -0.688 RESID 41 (R): HA 4.061 4.061 4.115 -0.054 RESID 41 (R): C 177.749 177.749 178.058 -0.309 RESID 41 (R): CA 59.536 59.536 59.030 0.506 RESID 41 (R): CB 32.096 32.096 30.061 2.035 RESID 41 (R): H 7.948 7.948 8.153 -0.205 RESID 42 (K): N 119.136 119.136 118.034 1.102 RESID 42 (K): HA 4.078 4.078 4.281 -0.203 RESID 42 (K): C 176.430 176.430 178.404 -1.974 RESID 42 (K): CA 58.518 58.518 58.151 0.367 RESID 42 (K): CB 37.089 37.089 32.723 4.366 RESID 42 (K): H 7.895 7.895 8.102 -0.207 RESID 43 (N): N 116.823 116.823 115.905 0.918 RESID 43 (N): HA 4.666 4.666 4.623 0.043 RESID 43 (N): C 174.310 174.310 175.917 -1.607 RESID 43 (N): CA 54.942 54.942 53.918 1.024 RESID 43 (N): CB 43.371 43.371 39.051 4.320 RESID 43 (N): H 7.840 7.840 7.783 0.057 RESID 44 (Y): N 118.475 118.475 116.146 2.329 RESID 44 (Y): HA 4.357 4.357 4.131 0.226 RESID 44 (Y): C 175.072 175.072 174.598 0.474 RESID 44 (Y): CA 59.757 59.757 60.130 -0.373 RESID 44 (Y): CB 42.222 42.222 37.174 5.048 RESID 44 (Y): H 7.701 7.701 8.120 -0.419 RESID 45 (I): N 123.061 123.061 119.047 4.014 RESID 45 (I): HA 3.912 3.912 4.174 -0.262 RESID 45 (I): C 174.790 174.790 174.696 0.094 RESID 45 (I): CA 62.935 62.935 61.260 1.675 RESID 45 (I): CB 40.718 40.718 38.819 1.899 RESID 45 (I): H 7.538 7.538 7.687 -0.149 RESID 46 (R): N 125.163 125.163 127.448 -2.285 RESID 46 (R): HA 4.188 4.188 4.443 -0.255 RESID 46 (R): C 174.870 174.870 174.626 0.244 RESID 46 (R): CA 57.489 57.489 56.199 1.290 RESID 46 (R): CB 35.647 35.647 30.871 4.776 RESID 46 (R): H 8.105 8.105 8.085 0.020 RESID 47 (I): N 126.439 126.439 125.689 0.750 RESID 47 (I): HA 3.974 3.974 4.275 -0.301 RESID 47 (I): C 173.723 173.723 174.174 -0.451 RESID 47 (I): CA 62.212 62.212 61.141 1.071 RESID 47 (I): CB 42.293 42.293 39.387 2.906 RESID 47 (I): H 8.072 8.072 8.187 -0.115 RESID 48 (L): N 127.845 127.845 130.480 -2.635 RESID 48 (L): HA 4.721 4.721 4.645 0.076 RESID 48 (L): C 177.100 177.100 175.610 1.490 RESID 48 (L): CA 55.642 55.642 54.735 0.907 RESID 48 (L): CB 48.008 48.008 45.089 2.919 RESID 48 (L): H 8.662 8.662 8.407 0.255 RESID 49 (T): N 115.775 115.775 118.380 -2.605 RESID 49 (T): HA 3.611 3.611 4.341 -0.730 RESID 49 (T): C 175.507 175.507 175.086 0.421 RESID 49 (T): CA 67.651 67.651 62.501 5.150 RESID 49 (T): CB 71.174 71.174 69.483 1.691 RESID 49 (T): H 8.281 8.281 8.263 0.018 RESID 50 (G): N 116.246 116.246 114.890 1.356 RESID 50 (G): C 174.433 174.433 173.090 1.343 RESID 50 (G): CA 46.879 46.879 45.102 1.777 RESID 50 (G): H 9.211 9.211 8.936 0.275 RESID 51 (D): N 121.695 121.695 121.555 0.140 RESID 51 (D): HA 4.575 4.575 4.657 -0.082 RESID 51 (D): C 175.571 175.571 175.204 0.367 RESID 51 (D): CA 58.451 58.451 53.581 4.870 RESID 51 (D): CB 45.469 45.469 43.025 2.445 RESID 51 (D): H 8.114 8.114 7.708 0.406 RESID 52 (K): N 121.380 121.380 126.181 -4.801 RESID 52 (K): HA 5.094 5.094 4.582 0.512 RESID 52 (K): C 176.630 176.630 175.759 0.871 RESID 52 (K): CA 57.092 57.092 56.941 0.151 RESID 52 (K): CB 36.907 36.907 32.655 4.252 RESID 52 (K): H 8.504 8.504 8.091 0.413 RESID 53 (V): N 115.067 115.067 120.417 -5.350 RESID 53 (V): HA 5.183 5.183 5.373 -0.190 RESID 53 (V): C 174.865 174.865 174.774 0.091 RESID 53 (V): CA 59.042 59.042 58.121 0.921 RESID 53 (V): CB 38.523 38.523 35.656 2.867 RESID 53 (V): H 8.730 8.730 9.017 -0.287 RESID 54 (R): N 118.772 118.772 120.331 -1.559 RESID 54 (R): HA 4.894 4.894 4.596 0.298 RESID 54 (R): C 175.140 175.140 175.325 -0.185 RESID 54 (R): CA 56.636 56.636 54.835 1.801 RESID 54 (R): CB 37.543 37.543 31.000 6.543 RESID 54 (R): H 8.208 8.208 8.040 0.168 RESID 55 (V): N 121.560 121.560 125.534 -3.974 RESID 55 (V): HA 4.742 4.742 4.944 -0.202 RESID 55 (V): C 173.816 173.816 175.507 -1.691 RESID 55 (V): CA 60.803 60.803 60.147 0.656 RESID 55 (V): CB 36.721 36.721 32.876 3.845 RESID 55 (V): H 8.961 8.961 9.043 -0.082 RESID 56 (E): N 126.127 126.127 126.781 -0.654 RESID 56 (E): HA 4.903 4.903 5.218 -0.315 RESID 56 (E): C 176.010 176.010 176.019 -0.009 RESID 56 (E): CA 55.767 55.767 54.785 0.982 RESID 56 (E): CB 36.230 36.230 31.366 4.864 RESID 56 (E): H 9.296 9.296 8.568 0.728 RESID 57 (L): N 129.725 129.725 126.701 3.024 RESID 57 (L): HA 4.731 4.731 4.983 -0.252 RESID 57 (L): C 175.520 175.520 177.070 -1.550 RESID 57 (L): CA 56.187 56.187 53.839 2.348 RESID 57 (L): CB 46.040 46.040 43.548 2.492 RESID 57 (L): H 9.057 9.057 8.312 0.745 RESID 58 (T): N 114.373 114.373 110.736 3.637 RESID 58 (T): HA 4.684 4.684 5.020 -0.336 RESID 58 (T): CA 59.837 59.837 58.671 1.166 RESID 58 (T): CB 71.774 71.774 70.179 1.595 RESID 58 (T): H 8.645 8.645 8.050 0.595 RESID 59 (P): HA 4.116 4.116 4.476 -0.360 RESID 59 (P): C 176.717 176.717 177.402 -0.685 RESID 59 (P): CA 67.329 67.329 64.841 2.488 RESID 59 (P): CB 36.396 36.396 31.758 4.638 RESID 60 (Y): N 113.100 113.100 119.487 -6.387 RESID 60 (Y): HA 4.433 4.433 4.402 0.031 RESID 60 (Y): C 175.684 175.684 174.990 0.694 RESID 60 (Y): CA 59.054 59.054 59.183 -0.129 RESID 60 (Y): CB 42.345 42.345 39.025 3.320 RESID 60 (Y): H 7.057 7.057 8.365 -1.308 RESID 61 (D): N 118.239 118.239 114.321 3.918 RESID 61 (D): HA 4.707 4.707 4.686 0.021 RESID 61 (D): C 175.155 175.155 175.884 -0.729 RESID 61 (D): CA 57.236 57.236 53.625 3.611 RESID 61 (D): CB 45.118 45.118 38.795 6.323 RESID 61 (D): H 7.349 7.349 7.839 -0.490 RESID 62 (L): N 124.571 124.571 121.690 2.881 RESID 62 (L): HA 4.400 4.400 4.121 0.279 RESID 62 (L): C 176.534 176.534 178.666 -2.132 RESID 62 (L): CA 57.064 57.064 57.833 -0.769 RESID 62 (L): CB 45.466 45.466 41.863 3.603 RESID 62 (L): H 8.713 8.713 8.483 0.230 RESID 63 (S): N 113.199 113.199 112.675 0.524 RESID 63 (S): HA 4.672 4.672 4.244 0.428 RESID 63 (S): C 174.199 174.199 174.201 -0.002 RESID 63 (S): CA 60.593 60.593 60.226 0.367 RESID 63 (S): CB 69.233 69.233 62.583 6.650 RESID 63 (S): H 8.515 8.515 8.237 0.278 RESID 64 (K): N 122.388 122.388 118.256 4.132 RESID 64 (K): HA 5.463 5.463 5.035 0.428 RESID 64 (K): C 174.870 174.870 175.091 -0.221 RESID 64 (K): CA 55.588 55.588 55.189 0.399 RESID 64 (K): CB 41.159 41.159 36.711 4.448 RESID 64 (K): H 7.646 7.646 7.928 -0.282 RESID 65 (G): N 103.185 103.185 108.556 -5.371 RESID 65 (G): C 171.434 171.434 171.965 -0.531 RESID 65 (G): CA 48.285 48.285 45.465 2.820 RESID 65 (G): H 7.803 7.803 8.623 -0.820 RESID 66 (R): N 118.652 118.652 116.920 1.732 RESID 66 (R): HA 4.966 4.966 4.130 0.836 RESID 66 (R): C 175.315 175.315 174.384 0.931 RESID 66 (R): CA 54.935 54.935 53.860 1.075 RESID 66 (R): CB 37.020 37.020 33.569 3.451 RESID 66 (R): H 8.468 8.468 8.178 0.290 RESID 67 (I): N 125.685 125.685 120.130 5.555 RESID 67 (I): HA 4.523 4.523 4.953 -0.430 RESID 67 (I): C 175.888 175.888 175.782 0.106 RESID 67 (I): CA 64.978 64.978 60.488 4.490 RESID 67 (I): CB 43.673 43.673 40.392 3.281 RESID 67 (I): H 9.078 9.078 7.829 1.249 RESID 68 (T): N 117.575 117.575 121.450 -3.875 RESID 68 (T): HA 4.485 4.485 4.455 0.030 RESID 68 (T): C 174.989 174.989 173.321 1.668 RESID 68 (T): CA 64.174 64.174 61.878 2.296 RESID 68 (T): CB 72.920 72.920 70.110 2.810 RESID 68 (T): H 8.649 8.649 8.308 0.341 RESID 69 (Y): N 122.143 122.143 123.870 -1.727 RESID 69 (Y): HA 4.591 4.591 4.340 0.251 RESID 69 (Y): C 172.880 172.880 173.416 -0.536 RESID 69 (Y): CA 62.804 62.804 58.353 4.451 RESID 69 (Y): CB 45.410 45.410 38.926 6.484 RESID 69 (Y): H 7.538 7.538 8.366 -0.828 RESID 70 (R): N 126.202 126.202 124.391 1.811 RESID 70 (R): HA 4.616 4.616 5.234 -0.618 RESID 70 (R): C 173.644 173.644 174.220 -0.576 RESID 70 (R): CA 57.871 57.871 54.934 2.937 RESID 70 (R): CB 36.386 36.386 32.357 4.029 RESID 70 (R): H 7.716 7.716 7.963 -0.247 RESID 71 (A): N 128.442 128.442 123.069 5.373 RESID 71 (A): HA 4.096 4.096 4.669 -0.573 RESID 71 (A): C 176.753 176.753 175.903 0.850 RESID 71 (A): CA 55.266 55.266 50.787 4.479 RESID 71 (A): CB 21.211 21.211 21.899 -0.688 RESID 71 (A): H 8.456 8.456 9.138 -0.682 N HA C CA CB H RESID 3 (K): 0.897 -0.105 1.315 4.470 3.327 0.182 RESID 4 (E): 0.160 0.113 -0.133 3.917 4.393 0.153 RESID 5 (D): 1.284 0.256 0.317 3.114 4.687 -0.188 RESID 6 (S): 1.681 0.565 0.138 4.418 4.896 0.762 RESID 7 (F): -0.021 0.037 -0.796 1.253 0.735 0.651 RESID 8 (E): -1.456 0.070 0.476 1.781 4.921 -0.436 RESID 9 (M): -0.161 0.089 0.284 2.316 5.717 0.096 RESID 10 (E): -2.739 -0.275 -0.776 0.788 5.072 0.149 RESID 11 (G): -3.103 ----- -1.268 2.893 ----- -0.153 RESID 12 (T): 0.437 0.019 0.707 3.350 2.269 -0.022 RESID 13 (V): 2.362 -0.503 2.106 5.881 3.947 0.925 RESID 14 (V): -1.305 0.322 1.276 2.735 6.123 1.350 RESID 15 (D): -5.722 0.282 0.722 1.726 3.365 -0.194 RESID 16 (T): -0.487 -0.443 -1.003 2.575 2.936 0.213 RESID 17 (L): -0.679 -0.234 ----- 1.648 0.796 -0.654 RESID 18 (P): ----- -0.238 -0.449 2.972 4.380 ----- RESID 19 (N): -1.744 -0.131 0.980 3.241 3.203 -0.014 RESID 20 (T): 2.204 0.062 -0.538 2.927 2.971 0.380 RESID 21 (M): 0.477 0.510 1.912 0.272 2.072 -0.621 RESID 22 (F): 0.560 -0.068 1.115 2.095 5.001 -0.066 RESID 23 (R): 0.975 0.315 1.575 1.039 2.809 0.327 RESID 24 (V): 0.922 -0.267 -0.528 3.279 5.032 0.403 RESID 25 (E): 0.276 0.127 1.038 1.294 3.677 -0.148 RESID 26 (L): 4.208 0.068 2.121 3.416 5.115 0.842 RESID 27 (E): -0.865 0.238 -0.485 1.661 5.204 0.068 RESID 28 (N): -1.439 0.051 1.151 2.106 4.615 -0.674 RESID 29 (G): 3.219 ----- 0.758 2.496 ----- 0.537 RESID 30 (H): -1.282 -0.298 0.462 3.324 0.167 -0.594 RESID 31 (V): 2.429 0.832 2.650 1.885 0.173 0.414 RESID 32 (V): -4.014 0.384 0.721 -0.372 3.680 0.098 RESID 33 (T): 0.945 0.120 1.211 3.828 1.425 0.170 RESID 34 (A): 3.084 0.080 0.776 2.349 2.806 0.689 RESID 35 (H): 1.595 0.263 0.372 2.930 3.886 -0.216 RESID 36 (I): -1.331 0.330 0.098 1.758 1.865 0.760 RESID 37 (S): 0.304 -0.064 -1.362 2.542 5.093 -0.087 RESID 38 (G): 2.808 ----- 0.456 2.980 ----- 0.401 RESID 39 (K): -0.437 0.151 -0.071 2.138 5.037 -0.070 RESID 40 (M): 0.643 0.007 -0.200 -0.272 3.160 0.147 RESID 41 (R): -0.688 -0.054 -0.309 0.506 2.035 -0.205 RESID 42 (K): 1.102 -0.203 -1.974 0.367 4.366 -0.207 RESID 43 (N): 0.918 0.043 -1.607 1.024 4.320 0.057 RESID 44 (Y): 2.329 0.226 0.474 -0.373 5.048 -0.419 RESID 45 (I): 4.014 -0.262 0.094 1.675 1.899 -0.149 RESID 46 (R): -2.285 -0.255 0.244 1.290 4.776 0.020 RESID 47 (I): 0.750 -0.301 -0.451 1.071 2.906 -0.115 RESID 48 (L): -2.635 0.076 1.490 0.907 2.919 0.255 RESID 49 (T): -2.605 -0.730 0.421 5.150 1.691 0.018 RESID 50 (G): 1.356 ----- 1.343 1.777 ----- 0.275 RESID 51 (D): 0.140 -0.082 0.367 4.870 2.445 0.406 RESID 52 (K): -4.801 0.512 0.871 0.151 4.252 0.413 RESID 53 (V): -5.350 -0.190 0.091 0.921 2.867 -0.287 RESID 54 (R): -1.559 0.298 -0.185 1.801 6.543 0.168 RESID 55 (V): -3.974 -0.202 -1.691 0.656 3.845 -0.082 RESID 56 (E): -0.654 -0.315 -0.009 0.982 4.864 0.728 RESID 57 (L): 3.024 -0.252 -1.550 2.348 2.492 0.745 RESID 58 (T): 3.637 -0.336 ----- 1.166 1.595 0.595 RESID 59 (P): ----- -0.360 -0.685 2.488 4.638 ----- RESID 60 (Y): -6.387 0.031 0.694 -0.129 3.320 -1.308 RESID 61 (D): 3.918 0.021 -0.729 3.611 6.323 -0.490 RESID 62 (L): 2.881 0.279 -2.132 -0.769 3.603 0.230 RESID 63 (S): 0.524 0.428 -0.002 0.367 6.650 0.278 RESID 64 (K): 4.132 0.428 -0.221 0.399 4.448 -0.282 RESID 65 (G): -5.371 ----- -0.531 2.820 ----- -0.820 RESID 66 (R): 1.732 0.836 0.931 1.075 3.451 0.290 RESID 67 (I): 5.555 -0.430 0.106 4.490 3.281 1.249 RESID 68 (T): -3.875 0.030 1.668 2.296 2.810 0.341 RESID 69 (Y): -1.727 0.251 -0.536 4.451 6.484 -0.828 RESID 70 (R): 1.811 -0.618 -0.576 2.937 4.029 -0.247 RESID 71 (A): 5.373 -0.573 0.850 4.479 -0.688 -0.682 DATA CS_STAT_INFO N RMS: 2.675 ppm Count: 68 Average Difference: -0.089 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 75 Average Difference: -0.013 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 68 Average Difference: -0.216 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 2.591 ppm Count: 70 Average Difference: -2.144 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 3.990 ppm Count: 65 Average Difference: -3.649 +/- 1.625 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 68 Average Difference: -0.089 +/- 0.497 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 114.132 2.212 RESID 2 (S): HA 4.543 4.543 4.482 0.061 RESID 2 (S): C 174.500 174.500 173.843 0.657 RESID 2 (S): CA 61.592 61.592 58.222 3.370 RESID 2 (S): CB 68.657 68.657 63.442 5.215 RESID 2 (S): H 8.756 8.756 7.998 0.758 RESID 3 (K): N 123.531 123.531 122.967 0.564 RESID 3 (K): HA 4.325 4.325 4.468 -0.143 RESID 3 (K): C 176.570 176.570 175.831 0.739 RESID 3 (K): CA 59.818 59.818 56.733 3.086 RESID 3 (K): CB 37.493 37.493 32.825 4.668 RESID 3 (K): H 8.582 8.582 7.978 0.604 RESID 4 (E): N 121.085 121.085 124.451 -3.366 RESID 4 (E): HA 4.342 4.342 4.398 -0.056 RESID 4 (E): C 176.071 176.071 175.200 0.871 RESID 4 (E): CA 59.923 59.923 56.023 3.900 RESID 4 (E): CB 34.420 34.420 30.892 3.528 RESID 4 (E): H 8.488 8.488 8.396 0.092 RESID 5 (D): N 120.965 120.965 120.393 0.572 RESID 5 (D): HA 4.654 4.654 4.559 0.095 RESID 5 (D): C 175.760 175.760 175.408 0.352 RESID 5 (D): CA 57.262 57.262 54.579 2.683 RESID 5 (D): CB 45.605 45.605 41.154 4.451 RESID 5 (D): H 8.235 8.235 8.431 -0.196 RESID 6 (S): N 114.678 114.678 114.567 0.111 RESID 6 (S): HA 4.783 4.783 4.256 0.527 RESID 6 (S): C 173.417 173.417 173.407 0.010 RESID 6 (S): CA 62.802 62.802 58.838 3.964 RESID 6 (S): CB 69.115 69.115 64.208 4.907 RESID 6 (S): H 8.018 8.018 7.664 0.354 RESID 7 (F): N 119.686 119.686 119.499 0.187 RESID 7 (F): HA 4.861 4.861 4.756 0.105 RESID 7 (F): C 173.245 173.245 173.753 -0.508 RESID 7 (F): CA 58.422 58.422 57.378 1.044 RESID 7 (F): CB 44.730 44.730 43.041 1.689 RESID 7 (F): H 8.612 8.612 8.146 0.466 RESID 8 (E): N 119.627 119.627 123.527 -3.900 RESID 8 (E): HA 5.395 5.395 4.965 0.430 RESID 8 (E): C 176.059 176.059 175.666 0.393 RESID 8 (E): CA 56.352 56.352 55.272 1.080 RESID 8 (E): CB 37.409 37.409 31.772 5.637 RESID 8 (E): H 8.362 8.362 8.745 -0.383 RESID 9 (M): N 121.547 121.547 122.093 -0.546 RESID 9 (M): HA 4.796 4.796 4.714 0.082 RESID 9 (M): C 174.247 174.247 174.011 0.236 RESID 9 (M): CA 57.733 57.733 55.812 1.921 RESID 9 (M): CB 42.776 42.776 36.331 6.446 RESID 9 (M): H 8.895 8.895 8.626 0.269 RESID 10 (E): N 122.112 122.112 125.492 -3.380 RESID 10 (E): HA 4.988 4.988 4.998 -0.010 RESID 10 (E): C 176.016 176.016 176.181 -0.165 RESID 10 (E): CA 56.685 56.685 56.431 0.255 RESID 10 (E): CB 35.792 35.792 31.055 4.737 RESID 10 (E): H 8.820 8.820 8.652 0.168 RESID 11 (G): N 106.766 106.766 109.885 -3.119 RESID 11 (G): C 171.420 171.420 172.496 -1.076 RESID 11 (G): CA 48.108 48.108 45.279 2.829 RESID 11 (G): H 8.771 8.771 8.986 -0.215 RESID 12 (T): N 116.018 116.018 115.901 0.117 RESID 12 (T): HA 5.118 5.118 5.128 -0.010 RESID 12 (T): C 174.240 174.240 173.676 0.564 RESID 12 (T): CA 64.101 64.101 60.890 3.211 RESID 12 (T): CB 74.309 74.309 72.471 1.838 RESID 12 (T): H 8.434 8.434 8.568 -0.134 RESID 13 (V): N 127.555 127.555 124.826 2.729 RESID 13 (V): HA 4.019 4.019 4.255 -0.236 RESID 13 (V): C 176.464 176.464 174.199 2.265 RESID 13 (V): CA 67.667 67.667 61.831 5.835 RESID 13 (V): CB 36.001 36.001 31.455 4.546 RESID 13 (V): H 9.177 9.177 8.337 0.840 RESID 14 (V): N 124.300 124.300 124.895 -0.595 RESID 14 (V): HA 4.659 4.659 4.637 0.022 RESID 14 (V): C 175.424 175.424 174.855 0.569 RESID 14 (V): CA 64.017 64.017 61.123 2.894 RESID 14 (V): CB 37.769 37.769 32.773 4.996 RESID 14 (V): H 9.240 9.240 8.117 1.123 RESID 15 (D): N 117.873 117.873 124.375 -6.502 RESID 15 (D): HA 5.000 5.000 4.695 0.305 RESID 15 (D): C 175.239 175.239 174.392 0.847 RESID 15 (D): CA 56.485 56.485 54.457 2.028 RESID 15 (D): CB 47.198 47.198 43.414 3.784 RESID 15 (D): H 7.912 7.912 8.290 -0.378 RESID 16 (T): N 115.850 115.850 117.947 -2.097 RESID 16 (T): HA 4.415 4.415 4.650 -0.235 RESID 16 (T): C 172.752 172.752 173.479 -0.727 RESID 16 (T): CA 64.002 64.002 60.782 3.220 RESID 16 (T): CB 73.042 73.042 69.913 3.128 RESID 16 (T): H 8.666 8.666 8.336 0.330 RESID 17 (L): N 124.937 124.937 127.671 -2.734 RESID 17 (L): HA 4.697 4.697 4.798 -0.101 RESID 17 (L): CA 53.254 53.254 51.991 1.263 RESID 17 (L): CB 43.502 43.502 42.286 1.216 RESID 17 (L): H 7.894 7.894 8.360 -0.466 RESID 18 (P): HA 4.372 4.372 4.570 -0.198 RESID 18 (P): C 175.846 175.846 175.838 0.008 RESID 18 (P): CA 65.227 65.227 62.199 3.028 RESID 18 (P): CB 36.953 36.953 32.308 4.645 RESID 19 (N): N 114.919 114.919 116.723 -1.804 RESID 19 (N): HA 4.345 4.345 4.493 -0.148 RESID 19 (N): C 175.137 175.137 174.159 0.978 RESID 19 (N): CA 56.781 56.781 53.362 3.419 RESID 19 (N): CB 41.332 41.332 37.403 3.929 RESID 19 (N): H 8.714 8.714 8.861 -0.147 RESID 20 (T): N 110.616 110.616 107.469 3.147 RESID 20 (T): HA 3.881 3.881 3.854 0.027 RESID 20 (T): C 172.384 172.384 172.996 -0.612 RESID 20 (T): CA 65.985 65.985 63.544 2.441 RESID 20 (T): CB 70.012 70.012 67.431 2.581 RESID 20 (T): H 8.579 8.579 8.228 0.351 RESID 21 (M): N 115.910 115.910 117.079 -1.169 RESID 21 (M): HA 5.074 5.074 4.391 0.683 RESID 21 (M): C 175.080 175.080 173.266 1.814 RESID 21 (M): CA 54.347 54.347 54.635 -0.288 RESID 21 (M): CB 38.359 38.359 37.250 1.109 RESID 21 (M): H 6.314 6.314 6.877 -0.563 RESID 22 (F): N 115.989 115.989 116.287 -0.298 RESID 22 (F): HA 4.997 4.997 5.045 -0.048 RESID 22 (F): C 174.953 174.953 173.861 1.092 RESID 22 (F): CA 59.491 59.491 57.072 2.419 RESID 22 (F): CB 48.216 48.216 43.301 4.915 RESID 22 (F): H 8.744 8.744 8.859 -0.115 RESID 23 (R): N 122.523 122.523 121.655 0.868 RESID 23 (R): HA 5.236 5.236 4.991 0.245 RESID 23 (R): C 175.828 175.828 174.888 0.940 RESID 23 (R): CA 56.069 56.069 55.240 0.829 RESID 23 (R): CB 35.838 35.838 32.469 3.369 RESID 23 (R): H 8.661 8.661 8.217 0.444 RESID 24 (V): N 126.448 126.448 126.638 -0.190 RESID 24 (V): HA 4.684 4.684 4.864 -0.180 RESID 24 (V): C 173.637 173.637 174.862 -1.225 RESID 24 (V): CA 62.771 62.771 61.172 1.599 RESID 24 (V): CB 39.529 39.529 34.206 5.323 RESID 24 (V): H 9.342 9.342 9.110 0.232 RESID 25 (E): N 128.611 128.611 127.543 1.068 RESID 25 (E): HA 4.713 4.713 4.646 0.067 RESID 25 (E): C 176.160 176.160 175.631 0.529 RESID 25 (E): CA 56.381 56.381 55.745 0.636 RESID 25 (E): CB 35.171 35.171 31.324 3.847 RESID 25 (E): H 9.125 9.125 9.136 -0.011 RESID 26 (L): N 129.185 129.185 123.070 6.115 RESID 26 (L): HA 4.829 4.829 4.778 0.051 RESID 26 (L): C 179.291 179.291 177.078 2.213 RESID 26 (L): CA 57.138 57.138 54.188 2.950 RESID 26 (L): CB 47.294 47.294 42.225 5.069 RESID 26 (L): H 9.305 9.305 8.801 0.504 RESID 27 (E): N 119.943 119.943 120.287 -0.344 RESID 27 (E): HA 4.138 4.138 3.951 0.187 RESID 27 (E): C 175.981 175.981 176.633 -0.652 RESID 27 (E): CA 60.345 60.345 58.745 1.600 RESID 27 (E): CB 34.022 34.022 29.024 4.998 RESID 27 (E): H 8.624 8.624 8.654 -0.030 RESID 28 (N): N 114.077 114.077 115.501 -1.424 RESID 28 (N): HA 4.636 4.636 4.575 0.061 RESID 28 (N): C 176.489 176.489 175.373 1.116 RESID 28 (N): CA 55.309 55.309 53.139 2.170 RESID 28 (N): CB 42.187 42.187 37.499 4.688 RESID 28 (N): H 7.268 7.268 7.945 -0.677 RESID 29 (G): N 108.202 108.202 105.348 2.854 RESID 29 (G): C 174.446 174.446 173.562 0.884 RESID 29 (G): CA 47.322 47.322 44.782 2.540 RESID 29 (G): H 8.367 8.367 7.859 0.507 RESID 30 (H): N 119.105 119.105 120.009 -0.904 RESID 30 (H): HA 4.715 4.715 5.040 -0.325 RESID 30 (H): C 173.468 173.468 173.249 0.219 RESID 30 (H): CA 58.053 58.053 55.018 3.035 RESID 30 (H): CB 33.709 33.709 33.768 -0.059 RESID 30 (H): H 7.954 7.954 8.669 -0.715 RESID 31 (V): N 124.046 124.046 122.246 1.800 RESID 31 (V): HA 5.051 5.051 4.525 0.526 RESID 31 (V): C 176.209 176.209 173.711 2.498 RESID 31 (V): CA 62.570 62.570 60.385 2.185 RESID 31 (V): CB 35.054 35.054 34.194 0.860 RESID 31 (V): H 8.601 8.601 8.688 -0.087 RESID 32 (V): N 120.179 120.179 124.009 -3.830 RESID 32 (V): HA 4.786 4.786 4.617 0.169 RESID 32 (V): C 175.124 175.124 174.355 0.769 RESID 32 (V): CA 59.863 59.863 60.067 -0.204 RESID 32 (V): CB 39.829 39.829 35.891 3.938 RESID 32 (V): H 8.966 8.966 9.047 -0.081 RESID 33 (T): N 118.645 118.645 119.457 -0.812 RESID 33 (T): HA 5.061 5.061 5.003 0.058 RESID 33 (T): C 174.171 174.171 173.373 0.798 RESID 33 (T): CA 65.278 65.278 62.178 3.100 RESID 33 (T): CB 72.059 72.059 69.185 2.874 RESID 33 (T): H 8.235 8.235 8.264 -0.029 RESID 34 (A): N 129.128 129.128 129.902 -0.774 RESID 34 (A): HA 5.572 5.572 5.557 0.015 RESID 34 (A): C 175.686 175.686 175.509 0.177 RESID 34 (A): CA 53.056 53.056 49.199 3.857 RESID 34 (A): CB 25.034 25.034 22.194 2.840 RESID 34 (A): H 9.777 9.777 8.702 1.075 RESID 35 (H): N 116.059 116.059 115.583 0.476 RESID 35 (H): HA 5.511 5.511 5.228 0.283 RESID 35 (H): C 174.302 174.302 173.983 0.319 RESID 35 (H): CA 57.051 57.051 55.315 1.736 RESID 35 (H): CB 36.686 36.686 33.876 2.810 RESID 35 (H): H 7.712 7.712 8.516 -0.804 RESID 36 (I): N 119.551 119.551 119.472 0.079 RESID 36 (I): HA 4.509 4.509 4.315 0.194 RESID 36 (I): C 175.686 175.686 175.173 0.513 RESID 36 (I): CA 62.671 62.671 60.754 1.917 RESID 36 (I): CB 41.175 41.175 39.740 1.435 RESID 36 (I): H 9.509 9.509 8.754 0.755 RESID 37 (S): N 120.084 120.084 120.530 -0.446 RESID 37 (S): HA 4.543 4.543 4.650 -0.107 RESID 37 (S): C 175.073 175.073 176.081 -1.008 RESID 37 (S): CA 61.428 61.428 57.725 3.703 RESID 37 (S): CB 69.228 69.228 64.343 4.885 RESID 37 (S): H 8.427 8.427 8.546 -0.119 RESID 38 (G): N 112.268 112.268 108.547 3.721 RESID 38 (G): C 176.124 176.124 175.832 0.292 RESID 38 (G): CA 49.294 49.294 46.679 2.615 RESID 38 (G): H 9.059 9.059 8.887 0.172 RESID 39 (K): N 121.027 121.027 120.108 0.919 RESID 39 (K): HA 4.111 4.111 3.849 0.262 RESID 39 (K): C 178.155 178.155 177.924 0.231 RESID 39 (K): CA 61.553 61.553 58.670 2.883 RESID 39 (K): CB 37.222 37.222 31.465 5.757 RESID 39 (K): H 8.346 8.346 7.533 0.813 RESID 40 (M): N 118.288 118.288 118.170 0.118 RESID 40 (M): HA 4.281 4.281 4.147 0.134 RESID 40 (M): C 177.179 177.179 178.903 -1.724 RESID 40 (M): CA 58.000 58.000 58.977 -0.978 RESID 40 (M): CB 36.025 36.025 32.557 3.468 RESID 40 (M): H 7.741 7.741 8.118 -0.377 RESID 41 (R): N 119.988 119.988 117.558 2.430 RESID 41 (R): HA 4.061 4.061 4.102 -0.041 RESID 41 (R): C 177.749 177.749 178.474 -0.725 RESID 41 (R): CA 59.536 59.536 58.911 0.625 RESID 41 (R): CB 32.096 32.096 30.038 2.058 RESID 41 (R): H 7.948 7.948 8.190 -0.242 RESID 42 (K): N 119.136 119.136 117.051 2.085 RESID 42 (K): HA 4.078 4.078 4.450 -0.372 RESID 42 (K): C 176.430 176.430 176.995 -0.565 RESID 42 (K): CA 58.518 58.518 56.853 1.665 RESID 42 (K): CB 37.089 37.089 32.329 4.760 RESID 42 (K): H 7.895 7.895 7.522 0.373 RESID 43 (N): N 116.823 116.823 119.673 -2.850 RESID 43 (N): HA 4.666 4.666 4.553 0.113 RESID 43 (N): C 174.310 174.310 176.473 -2.163 RESID 43 (N): CA 54.942 54.942 54.724 0.218 RESID 43 (N): CB 43.371 43.371 37.198 6.173 RESID 43 (N): H 7.840 7.840 8.271 -0.431 RESID 44 (Y): N 118.475 118.475 121.207 -2.732 RESID 44 (Y): HA 4.357 4.357 4.257 0.100 RESID 44 (Y): C 175.072 175.072 175.481 -0.409 RESID 44 (Y): CA 59.757 59.757 60.328 -0.571 RESID 44 (Y): CB 42.222 42.222 38.511 3.711 RESID 44 (Y): H 7.701 7.701 7.663 0.038 RESID 45 (I): N 123.061 123.061 116.933 6.128 RESID 45 (I): HA 3.912 3.912 4.159 -0.247 RESID 45 (I): C 174.790 174.790 174.367 0.423 RESID 45 (I): CA 62.935 62.935 60.096 2.839 RESID 45 (I): CB 40.718 40.718 37.250 3.468 RESID 45 (I): H 7.538 7.538 7.305 0.233 RESID 46 (R): N 125.163 125.163 121.538 3.625 RESID 46 (R): HA 4.188 4.188 4.101 0.087 RESID 46 (R): C 174.870 174.870 175.273 -0.403 RESID 46 (R): CA 57.489 57.489 56.941 0.548 RESID 46 (R): CB 35.647 35.647 30.804 4.843 RESID 46 (R): H 8.105 8.105 7.831 0.274 RESID 47 (I): N 126.439 126.439 120.966 5.473 RESID 47 (I): HA 3.974 3.974 4.195 -0.221 RESID 47 (I): C 173.723 173.723 176.020 -2.297 RESID 47 (I): CA 62.212 62.212 59.892 2.320 RESID 47 (I): CB 42.293 42.293 39.706 2.587 RESID 47 (I): H 8.072 8.072 8.199 -0.127 RESID 48 (L): N 127.845 127.845 125.979 1.866 RESID 48 (L): HA 4.721 4.721 4.243 0.478 RESID 48 (L): C 177.100 177.100 176.960 0.140 RESID 48 (L): CA 55.642 55.642 54.655 0.987 RESID 48 (L): CB 48.008 48.008 42.289 5.719 RESID 48 (L): H 8.662 8.662 8.137 0.525 RESID 49 (T): N 115.775 115.775 115.775 0.000 RESID 49 (T): HA 3.611 3.611 4.107 -0.496 RESID 49 (T): C 175.507 175.507 174.581 0.926 RESID 49 (T): CA 67.651 67.651 63.565 4.086 RESID 49 (T): CB 71.174 71.174 69.451 1.723 RESID 49 (T): H 8.281 8.281 8.131 0.150 RESID 50 (G): N 116.246 116.246 115.568 0.678 RESID 50 (G): C 174.433 174.433 172.791 1.642 RESID 50 (G): CA 46.879 46.879 44.802 2.077 RESID 50 (G): H 9.211 9.211 8.673 0.538 RESID 51 (D): N 121.695 121.695 121.606 0.089 RESID 51 (D): HA 4.575 4.575 4.690 -0.115 RESID 51 (D): C 175.571 175.571 175.305 0.266 RESID 51 (D): CA 58.451 58.451 53.863 4.588 RESID 51 (D): CB 45.469 45.469 43.086 2.383 RESID 51 (D): H 8.114 8.114 7.729 0.385 RESID 52 (K): N 121.380 121.380 126.482 -5.102 RESID 52 (K): HA 5.094 5.094 4.698 0.396 RESID 52 (K): C 176.630 176.630 175.802 0.828 RESID 52 (K): CA 57.092 57.092 56.358 0.734 RESID 52 (K): CB 36.907 36.907 32.539 4.368 RESID 52 (K): H 8.504 8.504 8.040 0.464 RESID 53 (V): N 115.067 115.067 119.136 -4.069 RESID 53 (V): HA 5.183 5.183 5.266 -0.083 RESID 53 (V): C 174.865 174.865 174.436 0.429 RESID 53 (V): CA 59.042 59.042 58.331 0.711 RESID 53 (V): CB 38.523 38.523 36.085 2.438 RESID 53 (V): H 8.730 8.730 8.834 -0.104 RESID 54 (R): N 118.772 118.772 120.902 -2.130 RESID 54 (R): HA 4.894 4.894 4.595 0.299 RESID 54 (R): C 175.140 175.140 175.388 -0.248 RESID 54 (R): CA 56.636 56.636 55.323 1.313 RESID 54 (R): CB 37.543 37.543 31.065 6.478 RESID 54 (R): H 8.208 8.208 8.226 -0.018 RESID 55 (V): N 121.560 121.560 128.217 -6.657 RESID 55 (V): HA 4.742 4.742 4.956 -0.214 RESID 55 (V): C 173.816 173.816 175.367 -1.551 RESID 55 (V): CA 60.803 60.803 60.964 -0.161 RESID 55 (V): CB 36.721 36.721 32.725 3.995 RESID 55 (V): H 8.961 8.961 9.068 -0.107 RESID 56 (E): N 126.127 126.127 127.811 -1.684 RESID 56 (E): HA 4.903 4.903 5.015 -0.112 RESID 56 (E): C 176.010 176.010 176.123 -0.113 RESID 56 (E): CA 55.767 55.767 55.393 0.374 RESID 56 (E): CB 36.230 36.230 31.427 4.803 RESID 56 (E): H 9.296 9.296 8.385 0.911 RESID 57 (L): N 129.725 129.725 126.551 3.174 RESID 57 (L): HA 4.731 4.731 5.007 -0.276 RESID 57 (L): C 175.520 175.520 177.116 -1.596 RESID 57 (L): CA 56.187 56.187 53.940 2.247 RESID 57 (L): CB 46.040 46.040 43.797 2.243 RESID 57 (L): H 9.057 9.057 9.250 -0.193 RESID 58 (T): N 114.373 114.373 110.042 4.331 RESID 58 (T): HA 4.684 4.684 5.010 -0.326 RESID 58 (T): CA 59.837 59.837 58.564 1.273 RESID 58 (T): CB 71.774 71.774 70.413 1.361 RESID 58 (T): H 8.645 8.645 8.066 0.579 RESID 59 (P): HA 4.116 4.116 4.316 -0.200 RESID 59 (P): C 176.717 176.717 177.246 -0.529 RESID 59 (P): CA 67.329 67.329 64.675 2.654 RESID 59 (P): CB 36.396 36.396 31.487 4.909 RESID 60 (Y): N 113.100 113.100 117.453 -4.353 RESID 60 (Y): HA 4.433 4.433 4.328 0.105 RESID 60 (Y): C 175.684 175.684 174.545 1.139 RESID 60 (Y): CA 59.054 59.054 59.077 -0.023 RESID 60 (Y): CB 42.345 42.345 39.013 3.332 RESID 60 (Y): H 7.057 7.057 7.765 -0.708 RESID 61 (D): N 118.239 118.239 116.586 1.653 RESID 61 (D): HA 4.707 4.707 4.567 0.140 RESID 61 (D): C 175.155 175.155 175.372 -0.217 RESID 61 (D): CA 57.236 57.236 54.284 2.952 RESID 61 (D): CB 45.118 45.118 40.306 4.812 RESID 61 (D): H 7.349 7.349 7.993 -0.644 RESID 62 (L): N 124.571 124.571 121.087 3.484 RESID 62 (L): HA 4.400 4.400 4.014 0.386 RESID 62 (L): C 176.534 176.534 178.362 -1.828 RESID 62 (L): CA 57.064 57.064 57.560 -0.496 RESID 62 (L): CB 45.466 45.466 41.864 3.602 RESID 62 (L): H 8.713 8.713 8.539 0.174 RESID 63 (S): N 113.199 113.199 110.785 2.414 RESID 63 (S): HA 4.672 4.672 4.175 0.497 RESID 63 (S): C 174.199 174.199 174.111 0.088 RESID 63 (S): CA 60.593 60.593 60.772 -0.179 RESID 63 (S): CB 69.233 69.233 63.016 6.218 RESID 63 (S): H 8.515 8.515 8.330 0.185 RESID 64 (K): N 122.388 122.388 118.684 3.704 RESID 64 (K): HA 5.463 5.463 5.160 0.303 RESID 64 (K): C 174.870 174.870 175.442 -0.572 RESID 64 (K): CA 55.588 55.588 54.935 0.653 RESID 64 (K): CB 41.159 41.159 36.416 4.744 RESID 64 (K): H 7.646 7.646 7.934 -0.288 RESID 65 (G): N 103.185 103.185 108.533 -5.348 RESID 65 (G): C 171.434 171.434 172.436 -1.002 RESID 65 (G): CA 48.285 48.285 45.589 2.696 RESID 65 (G): H 7.803 7.803 8.331 -0.528 RESID 66 (R): N 118.652 118.652 117.336 1.316 RESID 66 (R): HA 4.966 4.966 5.051 -0.085 RESID 66 (R): C 175.315 175.315 174.710 0.605 RESID 66 (R): CA 54.935 54.935 54.290 0.645 RESID 66 (R): CB 37.020 37.020 34.179 2.841 RESID 66 (R): H 8.468 8.468 8.212 0.256 RESID 67 (I): N 125.685 125.685 120.490 5.195 RESID 67 (I): HA 4.523 4.523 4.790 -0.267 RESID 67 (I): C 175.888 175.888 176.074 -0.186 RESID 67 (I): CA 64.978 64.978 60.704 4.274 RESID 67 (I): CB 43.673 43.673 40.140 3.533 RESID 67 (I): H 9.078 9.078 8.165 0.913 RESID 68 (T): N 117.575 117.575 121.913 -4.338 RESID 68 (T): HA 4.485 4.485 4.529 -0.044 RESID 68 (T): C 174.989 174.989 172.501 2.488 RESID 68 (T): CA 64.174 64.174 62.051 2.123 RESID 68 (T): CB 72.920 72.920 70.093 2.828 RESID 68 (T): H 8.649 8.649 8.475 0.174 RESID 69 (Y): N 122.143 122.143 123.326 -1.183 RESID 69 (Y): HA 4.591 4.591 4.388 0.203 RESID 69 (Y): C 172.880 172.880 172.904 -0.024 RESID 69 (Y): CA 62.804 62.804 58.061 4.743 RESID 69 (Y): CB 45.410 45.410 38.841 6.569 RESID 69 (Y): H 7.538 7.538 8.228 -0.690 RESID 70 (R): N 126.202 126.202 123.846 2.356 RESID 70 (R): HA 4.616 4.616 5.323 -0.707 RESID 70 (R): C 173.644 173.644 174.251 -0.607 RESID 70 (R): CA 57.871 57.871 54.358 3.513 RESID 70 (R): CB 36.386 36.386 32.477 3.909 RESID 70 (R): H 7.716 7.716 7.954 -0.238 RESID 71 (A): N 128.442 128.442 123.765 4.677 RESID 71 (A): HA 4.096 4.096 4.571 -0.475 RESID 71 (A): C 176.753 176.753 175.161 1.592 RESID 71 (A): CA 55.266 55.266 51.055 4.211 RESID 71 (A): CB 21.211 21.211 22.433 -1.222 RESID 71 (A): H 8.456 8.456 8.977 -0.521 N HA C CA CB H RESID 3 (K): 0.564 -0.143 0.739 3.086 4.668 0.604 RESID 4 (E): -3.366 -0.056 0.871 3.900 3.528 0.092 RESID 5 (D): 0.572 0.095 0.352 2.683 4.451 -0.196 RESID 6 (S): 0.111 0.527 0.010 3.964 4.907 0.354 RESID 7 (F): 0.187 0.105 -0.508 1.044 1.689 0.466 RESID 8 (E): -3.900 0.430 0.393 1.080 5.637 -0.383 RESID 9 (M): -0.546 0.082 0.236 1.921 6.446 0.269 RESID 10 (E): -3.380 -0.010 -0.165 0.255 4.737 0.168 RESID 11 (G): -3.119 ----- -1.076 2.829 ----- -0.215 RESID 12 (T): 0.117 -0.010 0.564 3.211 1.838 -0.134 RESID 13 (V): 2.729 -0.236 2.265 5.835 4.546 0.840 RESID 14 (V): -0.595 0.022 0.569 2.894 4.996 1.123 RESID 15 (D): -6.502 0.305 0.847 2.028 3.784 -0.378 RESID 16 (T): -2.097 -0.235 -0.727 3.220 3.128 0.330 RESID 17 (L): -2.734 -0.101 ----- 1.263 1.216 -0.466 RESID 18 (P): ----- -0.198 0.008 3.028 4.645 ----- RESID 19 (N): -1.804 -0.148 0.978 3.419 3.929 -0.147 RESID 20 (T): 3.147 0.027 -0.612 2.441 2.581 0.351 RESID 21 (M): -1.169 0.683 1.814 -0.288 1.109 -0.563 RESID 22 (F): -0.298 -0.048 1.092 2.419 4.915 -0.115 RESID 23 (R): 0.868 0.245 0.940 0.829 3.369 0.444 RESID 24 (V): -0.190 -0.180 -1.225 1.599 5.323 0.232 RESID 25 (E): 1.068 0.067 0.529 0.636 3.847 -0.011 RESID 26 (L): 6.115 0.051 2.213 2.950 5.069 0.504 RESID 27 (E): -0.344 0.187 -0.652 1.600 4.998 -0.030 RESID 28 (N): -1.424 0.061 1.116 2.170 4.688 -0.677 RESID 29 (G): 2.854 ----- 0.884 2.540 ----- 0.507 RESID 30 (H): -0.904 -0.325 0.219 3.035 -0.059 -0.715 RESID 31 (V): 1.800 0.526 2.498 2.185 0.860 -0.087 RESID 32 (V): -3.830 0.169 0.769 -0.204 3.938 -0.081 RESID 33 (T): -0.812 0.058 0.798 3.100 2.874 -0.029 RESID 34 (A): -0.774 0.015 0.177 3.857 2.840 1.075 RESID 35 (H): 0.476 0.283 0.319 1.736 2.810 -0.804 RESID 36 (I): 0.079 0.194 0.513 1.917 1.435 0.755 RESID 37 (S): -0.446 -0.107 -1.008 3.703 4.885 -0.119 RESID 38 (G): 3.721 ----- 0.292 2.615 ----- 0.172 RESID 39 (K): 0.919 0.262 0.231 2.883 5.757 0.813 RESID 40 (M): 0.118 0.134 -1.724 -0.978 3.468 -0.377 RESID 41 (R): 2.430 -0.041 -0.725 0.625 2.058 -0.242 RESID 42 (K): 2.085 -0.372 -0.565 1.665 4.760 0.373 RESID 43 (N): -2.850 0.113 -2.163 0.218 6.173 -0.431 RESID 44 (Y): -2.732 0.100 -0.409 -0.571 3.711 0.038 RESID 45 (I): 6.128 -0.247 0.423 2.839 3.468 0.233 RESID 46 (R): 3.625 0.087 -0.403 0.548 4.843 0.274 RESID 47 (I): 5.473 -0.221 -2.297 2.320 2.587 -0.127 RESID 48 (L): 1.866 0.478 0.140 0.987 5.719 0.525 RESID 49 (T): 0.000 -0.496 0.926 4.086 1.723 0.150 RESID 50 (G): 0.678 ----- 1.642 2.077 ----- 0.538 RESID 51 (D): 0.089 -0.115 0.266 4.588 2.383 0.385 RESID 52 (K): -5.102 0.396 0.828 0.734 4.368 0.464 RESID 53 (V): -4.069 -0.083 0.429 0.711 2.438 -0.104 RESID 54 (R): -2.130 0.299 -0.248 1.313 6.478 -0.018 RESID 55 (V): -6.657 -0.214 -1.551 -0.161 3.995 -0.107 RESID 56 (E): -1.684 -0.112 -0.113 0.374 4.803 0.911 RESID 57 (L): 3.174 -0.276 -1.596 2.247 2.243 -0.193 RESID 58 (T): 4.331 -0.326 ----- 1.273 1.361 0.579 RESID 59 (P): ----- -0.200 -0.529 2.654 4.909 ----- RESID 60 (Y): -4.353 0.105 1.139 -0.023 3.332 -0.708 RESID 61 (D): 1.653 0.140 -0.217 2.952 4.812 -0.644 RESID 62 (L): 3.484 0.386 -1.828 -0.496 3.602 0.174 RESID 63 (S): 2.414 0.497 0.088 -0.179 6.218 0.185 RESID 64 (K): 3.704 0.303 -0.572 0.653 4.744 -0.288 RESID 65 (G): -5.348 ----- -1.002 2.696 ----- -0.528 RESID 66 (R): 1.316 -0.085 0.605 0.645 2.841 0.256 RESID 67 (I): 5.195 -0.267 -0.186 4.274 3.533 0.913 RESID 68 (T): -4.338 -0.044 2.488 2.123 2.828 0.174 RESID 69 (Y): -1.183 0.203 -0.024 4.743 6.569 -0.690 RESID 70 (R): 2.356 -0.707 -0.607 3.513 3.909 -0.238 RESID 71 (A): 4.677 -0.475 1.592 4.211 -1.222 -0.521 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 68 Average Difference: -0.054 +/- 3.009 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 75 Average Difference: -0.021 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 68 Average Difference: -0.158 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 2.522 ppm Count: 70 Average Difference: -2.049 +/- 1.481 ppm DATA CS_STAT_INFO CB RMS: 4.081 ppm Count: 65 Average Difference: -3.742 +/- 1.640 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 68 Average Difference: -0.083 +/- 0.470 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 116.343 0.001 RESID 2 (S): HA 4.543 4.543 4.545 -0.002 RESID 2 (S): C 174.500 174.500 175.155 -0.655 RESID 2 (S): CA 61.592 61.592 59.522 2.070 RESID 2 (S): CB 68.657 68.657 63.788 4.869 RESID 2 (S): H 8.756 8.756 8.098 0.658 RESID 3 (K): N 123.531 123.531 121.407 2.124 RESID 3 (K): HA 4.325 4.325 4.419 -0.094 RESID 3 (K): C 176.570 176.570 175.021 1.549 RESID 3 (K): CA 59.818 59.818 56.035 3.783 RESID 3 (K): CB 37.493 37.493 33.294 4.199 RESID 3 (K): H 8.582 8.582 7.788 0.794 RESID 4 (E): N 121.085 121.085 120.492 0.593 RESID 4 (E): HA 4.342 4.342 4.422 -0.080 RESID 4 (E): C 176.071 176.071 174.656 1.415 RESID 4 (E): CA 59.923 59.923 56.810 3.113 RESID 4 (E): CB 34.420 34.420 31.567 2.853 RESID 4 (E): H 8.488 8.488 8.206 0.282 RESID 5 (D): N 120.965 120.965 124.514 -3.549 RESID 5 (D): HA 4.654 4.654 4.681 -0.027 RESID 5 (D): C 175.760 175.760 174.206 1.554 RESID 5 (D): CA 57.262 57.262 53.537 3.725 RESID 5 (D): CB 45.605 45.605 41.605 4.000 RESID 5 (D): H 8.235 8.235 8.296 -0.061 RESID 6 (S): N 114.678 114.678 114.024 0.654 RESID 6 (S): HA 4.783 4.783 3.864 0.919 RESID 6 (S): C 173.417 173.417 172.229 1.188 RESID 6 (S): CA 62.802 62.802 57.361 5.441 RESID 6 (S): CB 69.115 69.115 65.365 3.750 RESID 6 (S): H 8.018 8.018 7.733 0.285 RESID 7 (F): N 119.686 119.686 116.324 3.362 RESID 7 (F): HA 4.861 4.861 4.597 0.264 RESID 7 (F): C 173.245 173.245 172.865 0.380 RESID 7 (F): CA 58.422 58.422 56.586 1.836 RESID 7 (F): CB 44.730 44.730 39.961 4.769 RESID 7 (F): H 8.612 8.612 8.720 -0.108 RESID 8 (E): N 119.627 119.627 121.430 -1.803 RESID 8 (E): HA 5.395 5.395 4.934 0.461 RESID 8 (E): C 176.059 176.059 175.677 0.382 RESID 8 (E): CA 56.352 56.352 56.009 0.343 RESID 8 (E): CB 37.409 37.409 31.348 6.061 RESID 8 (E): H 8.362 8.362 8.562 -0.200 RESID 9 (M): N 121.547 121.547 123.848 -2.301 RESID 9 (M): HA 4.796 4.796 4.633 0.163 RESID 9 (M): C 174.247 174.247 173.869 0.378 RESID 9 (M): CA 57.733 57.733 54.743 2.990 RESID 9 (M): CB 42.776 42.776 36.888 5.888 RESID 9 (M): H 8.895 8.895 9.172 -0.277 RESID 10 (E): N 122.112 122.112 123.548 -1.436 RESID 10 (E): HA 4.988 4.988 5.190 -0.202 RESID 10 (E): C 176.016 176.016 176.581 -0.565 RESID 10 (E): CA 56.685 56.685 55.987 0.698 RESID 10 (E): CB 35.792 35.792 30.874 4.918 RESID 10 (E): H 8.820 8.820 8.606 0.214 RESID 11 (G): N 106.766 106.766 110.480 -3.714 RESID 11 (G): C 171.420 171.420 172.764 -1.344 RESID 11 (G): CA 48.108 48.108 44.967 3.141 RESID 11 (G): H 8.771 8.771 9.071 -0.300 RESID 12 (T): N 116.018 116.018 115.215 0.803 RESID 12 (T): HA 5.118 5.118 5.113 0.005 RESID 12 (T): C 174.240 174.240 173.818 0.422 RESID 12 (T): CA 64.101 64.101 60.292 3.809 RESID 12 (T): CB 74.309 74.309 71.768 2.541 RESID 12 (T): H 8.434 8.434 8.194 0.240 RESID 13 (V): N 127.555 127.555 124.684 2.871 RESID 13 (V): HA 4.019 4.019 4.254 -0.235 RESID 13 (V): C 176.464 176.464 174.285 2.179 RESID 13 (V): CA 67.667 67.667 61.757 5.910 RESID 13 (V): CB 36.001 36.001 31.293 4.708 RESID 13 (V): H 9.177 9.177 8.379 0.798 RESID 14 (V): N 124.300 124.300 124.205 0.095 RESID 14 (V): HA 4.659 4.659 4.652 0.007 RESID 14 (V): C 175.424 175.424 174.654 0.770 RESID 14 (V): CA 64.017 64.017 60.889 3.128 RESID 14 (V): CB 37.769 37.769 32.760 5.009 RESID 14 (V): H 9.240 9.240 8.232 1.008 RESID 15 (D): N 117.873 117.873 123.632 -5.759 RESID 15 (D): HA 5.000 5.000 4.749 0.251 RESID 15 (D): C 175.239 175.239 174.645 0.594 RESID 15 (D): CA 56.485 56.485 54.479 2.006 RESID 15 (D): CB 47.198 47.198 43.980 3.219 RESID 15 (D): H 7.912 7.912 8.329 -0.417 RESID 16 (T): N 115.850 115.850 115.834 0.016 RESID 16 (T): HA 4.415 4.415 4.683 -0.268 RESID 16 (T): C 172.752 172.752 173.667 -0.915 RESID 16 (T): CA 64.002 64.002 61.009 2.993 RESID 16 (T): CB 73.042 73.042 70.171 2.871 RESID 16 (T): H 8.666 8.666 8.335 0.331 RESID 17 (L): N 124.937 124.937 125.512 -0.575 RESID 17 (L): HA 4.697 4.697 4.790 -0.093 RESID 17 (L): CA 53.254 53.254 51.823 1.431 RESID 17 (L): CB 43.502 43.502 42.081 1.421 RESID 17 (L): H 7.894 7.894 8.237 -0.343 RESID 18 (P): HA 4.372 4.372 4.626 -0.254 RESID 18 (P): C 175.846 175.846 176.119 -0.273 RESID 18 (P): CA 65.227 65.227 62.621 2.606 RESID 18 (P): CB 36.953 36.953 32.531 4.422 RESID 19 (N): N 114.919 114.919 116.103 -1.184 RESID 19 (N): HA 4.345 4.345 4.498 -0.153 RESID 19 (N): C 175.137 175.137 174.227 0.910 RESID 19 (N): CA 56.781 56.781 53.684 3.097 RESID 19 (N): CB 41.332 41.332 36.802 4.530 RESID 19 (N): H 8.714 8.714 8.745 -0.031 RESID 20 (T): N 110.616 110.616 107.789 2.827 RESID 20 (T): HA 3.881 3.881 3.780 0.101 RESID 20 (T): C 172.384 172.384 172.800 -0.416 RESID 20 (T): CA 65.985 65.985 63.484 2.501 RESID 20 (T): CB 70.012 70.012 67.434 2.578 RESID 20 (T): H 8.579 8.579 8.298 0.281 RESID 21 (M): N 115.910 115.910 116.403 -0.493 RESID 21 (M): HA 5.074 5.074 4.650 0.424 RESID 21 (M): C 175.080 175.080 173.507 1.573 RESID 21 (M): CA 54.347 54.347 53.613 0.734 RESID 21 (M): CB 38.359 38.359 36.966 1.393 RESID 21 (M): H 6.314 6.314 6.975 -0.661 RESID 22 (F): N 115.989 115.989 116.920 -0.931 RESID 22 (F): HA 4.997 4.997 5.007 -0.010 RESID 22 (F): C 174.953 174.953 173.764 1.189 RESID 22 (F): CA 59.491 59.491 57.131 2.360 RESID 22 (F): CB 48.216 48.216 42.849 5.367 RESID 22 (F): H 8.744 8.744 8.907 -0.163 RESID 23 (R): N 122.523 122.523 121.137 1.386 RESID 23 (R): HA 5.236 5.236 5.219 0.017 RESID 23 (R): C 175.828 175.828 175.156 0.672 RESID 23 (R): CA 56.069 56.069 54.587 1.482 RESID 23 (R): CB 35.838 35.838 32.705 3.133 RESID 23 (R): H 8.661 8.661 8.303 0.358 RESID 24 (V): N 126.448 126.448 123.689 2.759 RESID 24 (V): HA 4.684 4.684 5.041 -0.357 RESID 24 (V): C 173.637 173.637 175.383 -1.746 RESID 24 (V): CA 62.771 62.771 60.425 2.346 RESID 24 (V): CB 39.529 39.529 32.867 6.662 RESID 24 (V): H 9.342 9.342 9.141 0.201 RESID 25 (E): N 128.611 128.611 126.078 2.533 RESID 25 (E): HA 4.713 4.713 4.630 0.083 RESID 25 (E): C 176.160 176.160 175.895 0.265 RESID 25 (E): CA 56.381 56.381 56.049 0.332 RESID 25 (E): CB 35.171 35.171 30.830 4.341 RESID 25 (E): H 9.125 9.125 9.013 0.112 RESID 26 (L): N 129.185 129.185 125.737 3.448 RESID 26 (L): HA 4.829 4.829 4.665 0.164 RESID 26 (L): C 179.291 179.291 177.204 2.087 RESID 26 (L): CA 57.138 57.138 54.470 2.668 RESID 26 (L): CB 47.294 47.294 41.663 5.631 RESID 26 (L): H 9.305 9.305 8.750 0.555 RESID 27 (E): N 119.943 119.943 120.289 -0.346 RESID 27 (E): HA 4.138 4.138 3.944 0.194 RESID 27 (E): C 175.981 175.981 176.595 -0.614 RESID 27 (E): CA 60.345 60.345 58.615 1.730 RESID 27 (E): CB 34.022 34.022 28.850 5.172 RESID 27 (E): H 8.624 8.624 8.641 -0.017 RESID 28 (N): N 114.077 114.077 115.609 -1.532 RESID 28 (N): HA 4.636 4.636 4.592 0.044 RESID 28 (N): C 176.489 176.489 175.408 1.081 RESID 28 (N): CA 55.309 55.309 53.306 2.003 RESID 28 (N): CB 42.187 42.187 37.829 4.358 RESID 28 (N): H 7.268 7.268 8.118 -0.850 RESID 29 (G): N 108.202 108.202 106.790 1.412 RESID 29 (G): C 174.446 174.446 173.345 1.101 RESID 29 (G): CA 47.322 47.322 44.739 2.583 RESID 29 (G): H 8.367 8.367 7.964 0.403 RESID 30 (H): N 119.105 119.105 119.579 -0.474 RESID 30 (H): HA 4.715 4.715 5.013 -0.298 RESID 30 (H): C 173.468 173.468 173.413 0.055 RESID 30 (H): CA 58.053 58.053 55.178 2.875 RESID 30 (H): CB 33.709 33.709 33.855 -0.146 RESID 30 (H): H 7.954 7.954 8.677 -0.723 RESID 31 (V): N 124.046 124.046 122.027 2.019 RESID 31 (V): HA 5.051 5.051 4.579 0.472 RESID 31 (V): C 176.209 176.209 173.681 2.528 RESID 31 (V): CA 62.570 62.570 60.497 2.073 RESID 31 (V): CB 35.054 35.054 33.959 1.095 RESID 31 (V): H 8.601 8.601 8.628 -0.027 RESID 32 (V): N 120.179 120.179 125.633 -5.454 RESID 32 (V): HA 4.786 4.786 4.499 0.287 RESID 32 (V): C 175.124 175.124 174.150 0.974 RESID 32 (V): CA 59.863 59.863 60.233 -0.370 RESID 32 (V): CB 39.829 39.829 36.778 3.051 RESID 32 (V): H 8.966 8.966 9.124 -0.158 RESID 33 (T): N 118.645 118.645 119.009 -0.364 RESID 33 (T): HA 5.061 5.061 5.084 -0.023 RESID 33 (T): C 174.171 174.171 173.091 1.080 RESID 33 (T): CA 65.278 65.278 61.973 3.305 RESID 33 (T): CB 72.059 72.059 69.780 2.279 RESID 33 (T): H 8.235 8.235 8.131 0.104 RESID 34 (A): N 129.128 129.128 127.583 1.545 RESID 34 (A): HA 5.572 5.572 5.466 0.106 RESID 34 (A): C 175.686 175.686 174.844 0.842 RESID 34 (A): CA 53.056 53.056 49.444 3.612 RESID 34 (A): CB 25.034 25.034 22.887 2.147 RESID 34 (A): H 9.777 9.777 9.198 0.579 RESID 35 (H): N 116.059 116.059 118.296 -2.237 RESID 35 (H): HA 5.511 5.511 5.222 0.289 RESID 35 (H): C 174.302 174.302 173.145 1.157 RESID 35 (H): CA 57.051 57.051 55.873 1.178 RESID 35 (H): CB 36.686 36.686 33.559 3.127 RESID 35 (H): H 7.712 7.712 8.586 -0.874 RESID 36 (I): N 119.551 119.551 125.447 -5.896 RESID 36 (I): HA 4.509 4.509 4.126 0.383 RESID 36 (I): C 175.686 175.686 174.668 1.018 RESID 36 (I): CA 62.671 62.671 59.228 3.443 RESID 36 (I): CB 41.175 41.175 40.018 1.157 RESID 36 (I): H 9.509 9.509 8.226 1.283 RESID 37 (S): N 120.084 120.084 121.586 -1.502 RESID 37 (S): HA 4.543 4.543 4.497 0.046 RESID 37 (S): C 175.073 175.073 175.911 -0.838 RESID 37 (S): CA 61.428 61.428 58.383 3.045 RESID 37 (S): CB 69.228 69.228 63.694 5.534 RESID 37 (S): H 8.427 8.427 8.556 -0.130 RESID 38 (G): N 112.268 112.268 107.243 5.025 RESID 38 (G): C 176.124 176.124 175.837 0.287 RESID 38 (G): CA 49.294 49.294 45.721 3.573 RESID 38 (G): H 9.059 9.059 8.699 0.360 RESID 39 (K): N 121.027 121.027 121.421 -0.394 RESID 39 (K): HA 4.111 4.111 3.883 0.228 RESID 39 (K): C 178.155 178.155 178.854 -0.699 RESID 39 (K): CA 61.553 61.553 59.653 1.900 RESID 39 (K): CB 37.222 37.222 32.342 4.880 RESID 39 (K): H 8.346 8.346 8.192 0.154 RESID 40 (M): N 118.288 118.288 116.056 2.232 RESID 40 (M): HA 4.281 4.281 4.123 0.158 RESID 40 (M): C 177.179 177.179 178.518 -1.339 RESID 40 (M): CA 58.000 58.000 56.697 1.303 RESID 40 (M): CB 36.025 36.025 31.073 4.952 RESID 40 (M): H 7.741 7.741 8.013 -0.272 RESID 41 (R): N 119.988 119.988 118.627 1.361 RESID 41 (R): HA 4.061 4.061 3.950 0.111 RESID 41 (R): C 177.749 177.749 178.967 -1.218 RESID 41 (R): CA 59.536 59.536 58.697 0.839 RESID 41 (R): CB 32.096 32.096 29.253 2.843 RESID 41 (R): H 7.948 7.948 8.242 -0.294 RESID 42 (K): N 119.136 119.136 119.281 -0.145 RESID 42 (K): HA 4.078 4.078 3.933 0.145 RESID 42 (K): C 176.430 176.430 176.895 -0.465 RESID 42 (K): CA 58.518 58.518 58.136 0.382 RESID 42 (K): CB 37.089 37.089 32.374 4.715 RESID 42 (K): H 7.895 7.895 7.679 0.216 RESID 43 (N): N 116.823 116.823 115.998 0.825 RESID 43 (N): HA 4.666 4.666 4.535 0.131 RESID 43 (N): C 174.310 174.310 174.120 0.190 RESID 43 (N): CA 54.942 54.942 52.519 2.423 RESID 43 (N): CB 43.371 43.371 38.575 4.796 RESID 43 (N): H 7.840 7.840 7.815 0.025 RESID 44 (Y): N 118.475 118.475 117.155 1.320 RESID 44 (Y): HA 4.357 4.357 3.984 0.373 RESID 44 (Y): C 175.072 175.072 175.843 -0.771 RESID 44 (Y): CA 59.757 59.757 59.579 0.178 RESID 44 (Y): CB 42.222 42.222 36.799 5.423 RESID 44 (Y): H 7.701 7.701 6.795 0.906 RESID 45 (I): N 123.061 123.061 119.474 3.587 RESID 45 (I): HA 3.912 3.912 3.828 0.084 RESID 45 (I): C 174.790 174.790 174.994 -0.204 RESID 45 (I): CA 62.935 62.935 62.180 0.755 RESID 45 (I): CB 40.718 40.718 37.475 3.243 RESID 45 (I): H 7.538 7.538 8.288 -0.750 RESID 46 (R): N 125.163 125.163 124.160 1.003 RESID 46 (R): HA 4.188 4.188 4.337 -0.149 RESID 46 (R): C 174.870 174.870 175.773 -0.903 RESID 46 (R): CA 57.489 57.489 55.097 2.392 RESID 46 (R): CB 35.647 35.647 30.967 4.680 RESID 46 (R): H 8.105 8.105 8.036 0.069 RESID 47 (I): N 126.439 126.439 121.547 4.892 RESID 47 (I): HA 3.974 3.974 4.222 -0.248 RESID 47 (I): C 173.723 173.723 176.662 -2.939 RESID 47 (I): CA 62.212 62.212 60.007 2.205 RESID 47 (I): CB 42.293 42.293 37.925 4.368 RESID 47 (I): H 8.072 8.072 8.090 -0.018 RESID 48 (L): N 127.845 127.845 124.401 3.444 RESID 48 (L): HA 4.721 4.721 4.223 0.498 RESID 48 (L): C 177.100 177.100 177.037 0.063 RESID 48 (L): CA 55.642 55.642 54.845 0.797 RESID 48 (L): CB 48.008 48.008 42.282 5.726 RESID 48 (L): H 8.662 8.662 8.130 0.532 RESID 49 (T): N 115.775 115.775 115.012 0.763 RESID 49 (T): HA 3.611 3.611 4.239 -0.628 RESID 49 (T): C 175.507 175.507 174.983 0.524 RESID 49 (T): CA 67.651 67.651 63.007 4.644 RESID 49 (T): CB 71.174 71.174 69.509 1.665 RESID 49 (T): H 8.281 8.281 8.050 0.231 RESID 50 (G): N 116.246 116.246 116.303 -0.057 RESID 50 (G): C 174.433 174.433 172.737 1.696 RESID 50 (G): CA 46.879 46.879 45.110 1.769 RESID 50 (G): H 9.211 9.211 8.695 0.516 RESID 51 (D): N 121.695 121.695 121.519 0.176 RESID 51 (D): HA 4.575 4.575 4.661 -0.086 RESID 51 (D): C 175.571 175.571 175.541 0.030 RESID 51 (D): CA 58.451 58.451 52.652 5.799 RESID 51 (D): CB 45.469 45.469 42.655 2.814 RESID 51 (D): H 8.114 8.114 7.842 0.272 RESID 52 (K): N 121.380 121.380 126.551 -5.171 RESID 52 (K): HA 5.094 5.094 4.556 0.538 RESID 52 (K): C 176.630 176.630 176.085 0.545 RESID 52 (K): CA 57.092 57.092 56.718 0.374 RESID 52 (K): CB 36.907 36.907 32.599 4.308 RESID 52 (K): H 8.504 8.504 7.947 0.557 RESID 53 (V): N 115.067 115.067 119.574 -4.507 RESID 53 (V): HA 5.183 5.183 5.290 -0.107 RESID 53 (V): C 174.865 174.865 174.471 0.394 RESID 53 (V): CA 59.042 59.042 58.689 0.353 RESID 53 (V): CB 38.523 38.523 35.971 2.552 RESID 53 (V): H 8.730 8.730 8.877 -0.147 RESID 54 (R): N 118.772 118.772 122.410 -3.638 RESID 54 (R): HA 4.894 4.894 4.601 0.293 RESID 54 (R): C 175.140 175.140 175.174 -0.034 RESID 54 (R): CA 56.636 56.636 55.404 1.232 RESID 54 (R): CB 37.543 37.543 31.116 6.427 RESID 54 (R): H 8.208 8.208 8.923 -0.715 RESID 55 (V): N 121.560 121.560 125.943 -4.383 RESID 55 (V): HA 4.742 4.742 5.213 -0.471 RESID 55 (V): C 173.816 173.816 174.884 -1.068 RESID 55 (V): CA 60.803 60.803 59.299 1.504 RESID 55 (V): CB 36.721 36.721 33.830 2.891 RESID 55 (V): H 8.961 8.961 8.924 0.037 RESID 56 (E): N 126.127 126.127 123.970 2.157 RESID 56 (E): HA 4.903 4.903 5.352 -0.449 RESID 56 (E): C 176.010 176.010 175.519 0.491 RESID 56 (E): CA 55.767 55.767 54.119 1.648 RESID 56 (E): CB 36.230 36.230 31.942 4.288 RESID 56 (E): H 9.296 9.296 8.265 1.031 RESID 57 (L): N 129.725 129.725 128.749 0.976 RESID 57 (L): HA 4.731 4.731 4.959 -0.228 RESID 57 (L): C 175.520 175.520 176.906 -1.386 RESID 57 (L): CA 56.187 56.187 53.825 2.362 RESID 57 (L): CB 46.040 46.040 43.350 2.690 RESID 57 (L): H 9.057 9.057 8.579 0.478 RESID 58 (T): N 114.373 114.373 113.379 0.994 RESID 58 (T): HA 4.684 4.684 4.795 -0.111 RESID 58 (T): CA 59.837 59.837 59.039 0.798 RESID 58 (T): CB 71.774 71.774 69.286 2.488 RESID 58 (T): H 8.645 8.645 8.032 0.613 RESID 59 (P): HA 4.116 4.116 4.184 -0.068 RESID 59 (P): C 176.717 176.717 177.570 -0.853 RESID 59 (P): CA 67.329 67.329 64.564 2.764 RESID 59 (P): CB 36.396 36.396 31.457 4.939 RESID 60 (Y): N 113.100 113.100 117.060 -3.960 RESID 60 (Y): HA 4.433 4.433 4.287 0.146 RESID 60 (Y): C 175.684 175.684 175.724 -0.040 RESID 60 (Y): CA 59.054 59.054 59.989 -0.935 RESID 60 (Y): CB 42.345 42.345 38.355 3.990 RESID 60 (Y): H 7.057 7.057 7.853 -0.796 RESID 61 (D): N 118.239 118.239 115.564 2.675 RESID 61 (D): HA 4.707 4.707 4.679 0.028 RESID 61 (D): C 175.155 175.155 175.895 -0.740 RESID 61 (D): CA 57.236 57.236 54.431 2.805 RESID 61 (D): CB 45.118 45.118 40.219 4.899 RESID 61 (D): H 7.349 7.349 7.617 -0.268 RESID 62 (L): N 124.571 124.571 122.764 1.807 RESID 62 (L): HA 4.400 4.400 4.002 0.398 RESID 62 (L): C 176.534 176.534 178.546 -2.012 RESID 62 (L): CA 57.064 57.064 56.725 0.339 RESID 62 (L): CB 45.466 45.466 41.895 3.571 RESID 62 (L): H 8.713 8.713 8.605 0.108 RESID 63 (S): N 113.199 113.199 111.806 1.393 RESID 63 (S): HA 4.672 4.672 4.265 0.407 RESID 63 (S): C 174.199 174.199 174.198 0.001 RESID 63 (S): CA 60.593 60.593 60.609 -0.016 RESID 63 (S): CB 69.233 69.233 63.103 6.130 RESID 63 (S): H 8.515 8.515 8.311 0.204 RESID 64 (K): N 122.388 122.388 117.926 4.462 RESID 64 (K): HA 5.463 5.463 5.215 0.248 RESID 64 (K): C 174.870 174.870 175.277 -0.407 RESID 64 (K): CA 55.588 55.588 54.702 0.886 RESID 64 (K): CB 41.159 41.159 36.473 4.686 RESID 64 (K): H 7.646 7.646 7.861 -0.215 RESID 65 (G): N 103.185 103.185 108.076 -4.891 RESID 65 (G): C 171.434 171.434 172.252 -0.818 RESID 65 (G): CA 48.285 48.285 45.534 2.751 RESID 65 (G): H 7.803 7.803 8.951 -1.148 RESID 66 (R): N 118.652 118.652 117.320 1.332 RESID 66 (R): HA 4.966 4.966 4.861 0.105 RESID 66 (R): C 175.315 175.315 174.542 0.773 RESID 66 (R): CA 54.935 54.935 54.503 0.432 RESID 66 (R): CB 37.020 37.020 33.948 3.072 RESID 66 (R): H 8.468 8.468 8.097 0.371 RESID 67 (I): N 125.685 125.685 120.557 5.128 RESID 67 (I): HA 4.523 4.523 4.545 -0.022 RESID 67 (I): C 175.888 175.888 175.691 0.197 RESID 67 (I): CA 64.978 64.978 60.906 4.072 RESID 67 (I): CB 43.673 43.673 40.712 2.961 RESID 67 (I): H 9.078 9.078 7.999 1.079 RESID 68 (T): N 117.575 117.575 120.857 -3.282 RESID 68 (T): HA 4.485 4.485 4.550 -0.065 RESID 68 (T): C 174.989 174.989 172.750 2.239 RESID 68 (T): CA 64.174 64.174 62.440 1.734 RESID 68 (T): CB 72.920 72.920 69.788 3.132 RESID 68 (T): H 8.649 8.649 8.290 0.359 RESID 69 (Y): N 122.143 122.143 123.580 -1.437 RESID 69 (Y): HA 4.591 4.591 4.378 0.213 RESID 69 (Y): C 172.880 172.880 172.629 0.251 RESID 69 (Y): CA 62.804 62.804 58.303 4.501 RESID 69 (Y): CB 45.410 45.410 39.684 5.726 RESID 69 (Y): H 7.538 7.538 8.048 -0.510 RESID 70 (R): N 126.202 126.202 124.619 1.583 RESID 70 (R): HA 4.616 4.616 5.486 -0.870 RESID 70 (R): C 173.644 173.644 173.911 -0.267 RESID 70 (R): CA 57.871 57.871 53.829 4.042 RESID 70 (R): CB 36.386 36.386 34.004 2.382 RESID 70 (R): H 7.716 7.716 7.727 -0.011 RESID 71 (A): N 128.442 128.442 122.897 5.545 RESID 71 (A): HA 4.096 4.096 4.602 -0.506 RESID 71 (A): C 176.753 176.753 175.550 1.203 RESID 71 (A): CA 55.266 55.266 51.174 4.092 RESID 71 (A): CB 21.211 21.211 21.786 -0.575 RESID 71 (A): H 8.456 8.456 8.913 -0.457 N HA C CA CB H RESID 3 (K): 2.124 -0.094 1.549 3.783 4.199 0.794 RESID 4 (E): 0.593 -0.080 1.415 3.113 2.853 0.282 RESID 5 (D): -3.549 -0.027 1.554 3.725 4.000 -0.061 RESID 6 (S): 0.654 0.919 1.188 5.441 3.750 0.285 RESID 7 (F): 3.362 0.264 0.380 1.836 4.769 -0.108 RESID 8 (E): -1.803 0.461 0.382 0.343 6.061 -0.200 RESID 9 (M): -2.301 0.163 0.378 2.990 5.888 -0.277 RESID 10 (E): -1.436 -0.202 -0.565 0.698 4.918 0.214 RESID 11 (G): -3.714 ----- -1.344 3.141 ----- -0.300 RESID 12 (T): 0.803 0.005 0.422 3.809 2.541 0.240 RESID 13 (V): 2.871 -0.235 2.179 5.910 4.708 0.798 RESID 14 (V): 0.095 0.007 0.770 3.128 5.009 1.008 RESID 15 (D): -5.759 0.251 0.594 2.006 3.219 -0.417 RESID 16 (T): 0.016 -0.268 -0.915 2.993 2.871 0.331 RESID 17 (L): -0.575 -0.093 ----- 1.431 1.421 -0.343 RESID 18 (P): ----- -0.254 -0.273 2.606 4.422 ----- RESID 19 (N): -1.184 -0.153 0.910 3.097 4.530 -0.031 RESID 20 (T): 2.827 0.101 -0.416 2.501 2.578 0.281 RESID 21 (M): -0.493 0.424 1.573 0.734 1.393 -0.661 RESID 22 (F): -0.931 -0.010 1.189 2.360 5.367 -0.163 RESID 23 (R): 1.386 0.017 0.672 1.482 3.133 0.358 RESID 24 (V): 2.759 -0.357 -1.746 2.346 6.662 0.201 RESID 25 (E): 2.533 0.083 0.265 0.332 4.341 0.112 RESID 26 (L): 3.448 0.164 2.087 2.668 5.631 0.555 RESID 27 (E): -0.346 0.194 -0.614 1.730 5.172 -0.017 RESID 28 (N): -1.532 0.044 1.081 2.003 4.358 -0.850 RESID 29 (G): 1.412 ----- 1.101 2.583 ----- 0.403 RESID 30 (H): -0.474 -0.298 0.055 2.875 -0.146 -0.723 RESID 31 (V): 2.019 0.472 2.528 2.073 1.095 -0.027 RESID 32 (V): -5.454 0.287 0.974 -0.370 3.051 -0.158 RESID 33 (T): -0.364 -0.023 1.080 3.305 2.279 0.104 RESID 34 (A): 1.545 0.106 0.842 3.612 2.147 0.579 RESID 35 (H): -2.237 0.289 1.157 1.178 3.127 -0.874 RESID 36 (I): -5.896 0.383 1.018 3.443 1.157 1.283 RESID 37 (S): -1.502 0.046 -0.838 3.045 5.534 -0.130 RESID 38 (G): 5.025 ----- 0.287 3.573 ----- 0.360 RESID 39 (K): -0.394 0.228 -0.699 1.900 4.880 0.154 RESID 40 (M): 2.232 0.158 -1.339 1.303 4.952 -0.272 RESID 41 (R): 1.361 0.111 -1.218 0.839 2.843 -0.294 RESID 42 (K): -0.145 0.145 -0.465 0.382 4.715 0.216 RESID 43 (N): 0.825 0.131 0.190 2.423 4.796 0.025 RESID 44 (Y): 1.320 0.373 -0.771 0.178 5.423 0.906 RESID 45 (I): 3.587 0.084 -0.204 0.755 3.243 -0.750 RESID 46 (R): 1.003 -0.149 -0.903 2.392 4.680 0.069 RESID 47 (I): 4.892 -0.248 -2.939 2.205 4.368 -0.018 RESID 48 (L): 3.444 0.498 0.063 0.797 5.726 0.532 RESID 49 (T): 0.763 -0.628 0.524 4.644 1.665 0.231 RESID 50 (G): -0.057 ----- 1.696 1.769 ----- 0.516 RESID 51 (D): 0.176 -0.086 0.030 5.799 2.814 0.272 RESID 52 (K): -5.171 0.538 0.545 0.374 4.308 0.557 RESID 53 (V): -4.507 -0.107 0.394 0.353 2.552 -0.147 RESID 54 (R): -3.638 0.293 -0.034 1.232 6.427 -0.715 RESID 55 (V): -4.383 -0.471 -1.068 1.504 2.891 0.037 RESID 56 (E): 2.157 -0.449 0.491 1.648 4.288 1.031 RESID 57 (L): 0.976 -0.228 -1.386 2.362 2.690 0.478 RESID 58 (T): 0.994 -0.111 ----- 0.798 2.488 0.613 RESID 59 (P): ----- -0.068 -0.853 2.764 4.939 ----- RESID 60 (Y): -3.960 0.146 -0.040 -0.935 3.990 -0.796 RESID 61 (D): 2.675 0.028 -0.740 2.805 4.899 -0.268 RESID 62 (L): 1.807 0.398 -2.012 0.339 3.571 0.108 RESID 63 (S): 1.393 0.407 0.001 -0.016 6.130 0.204 RESID 64 (K): 4.462 0.248 -0.407 0.886 4.686 -0.215 RESID 65 (G): -4.891 ----- -0.818 2.751 ----- -1.148 RESID 66 (R): 1.332 0.105 0.773 0.432 3.072 0.371 RESID 67 (I): 5.128 -0.022 0.197 4.072 2.961 1.079 RESID 68 (T): -3.282 -0.065 2.239 1.734 3.132 0.359 RESID 69 (Y): -1.437 0.213 0.251 4.501 5.726 -0.510 RESID 70 (R): 1.583 -0.870 -0.267 4.042 2.382 -0.011 RESID 71 (A): 5.545 -0.506 1.203 4.092 -0.575 -0.457 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 68 Average Difference: -0.143 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 75 Average Difference: -0.028 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 68 Average Difference: -0.187 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 2.649 ppm Count: 70 Average Difference: -2.210 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 4.110 ppm Count: 65 Average Difference: -3.809 +/- 1.558 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 68 Average Difference: -0.083 +/- 0.509 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 115.703 0.641 RESID 2 (S): HA 4.543 4.543 4.740 -0.197 RESID 2 (S): C 174.500 174.500 173.551 0.949 RESID 2 (S): CA 61.592 61.592 58.088 3.504 RESID 2 (S): CB 68.657 68.657 63.858 4.800 RESID 2 (S): H 8.756 8.756 7.997 0.759 RESID 3 (K): N 123.531 123.531 122.389 1.142 RESID 3 (K): HA 4.325 4.325 4.387 -0.062 RESID 3 (K): C 176.570 176.570 175.932 0.638 RESID 3 (K): CA 59.818 59.818 56.803 3.015 RESID 3 (K): CB 37.493 37.493 33.073 4.420 RESID 3 (K): H 8.582 8.582 8.296 0.286 RESID 4 (E): N 121.085 121.085 124.153 -3.068 RESID 4 (E): HA 4.342 4.342 4.395 -0.053 RESID 4 (E): C 176.071 176.071 176.184 -0.113 RESID 4 (E): CA 59.923 59.923 56.846 3.077 RESID 4 (E): CB 34.420 34.420 30.773 3.647 RESID 4 (E): H 8.488 8.488 8.548 -0.060 RESID 5 (D): N 120.965 120.965 122.134 -1.169 RESID 5 (D): HA 4.654 4.654 4.750 -0.096 RESID 5 (D): C 175.760 175.760 174.940 0.820 RESID 5 (D): CA 57.262 57.262 55.256 2.006 RESID 5 (D): CB 45.605 45.605 41.423 4.182 RESID 5 (D): H 8.235 8.235 8.690 -0.455 RESID 6 (S): N 114.678 114.678 111.975 2.703 RESID 6 (S): HA 4.783 4.783 4.974 -0.191 RESID 6 (S): C 173.417 173.417 172.782 0.635 RESID 6 (S): CA 62.802 62.802 57.243 5.559 RESID 6 (S): CB 69.115 69.115 66.381 2.734 RESID 6 (S): H 8.018 8.018 7.404 0.614 RESID 7 (F): N 119.686 119.686 122.603 -2.917 RESID 7 (F): HA 4.861 4.861 4.734 0.127 RESID 7 (F): C 173.245 173.245 174.013 -0.768 RESID 7 (F): CA 58.422 58.422 56.899 1.523 RESID 7 (F): CB 44.730 44.730 42.385 2.345 RESID 7 (F): H 8.612 8.612 8.910 -0.298 RESID 8 (E): N 119.627 119.627 129.279 -9.652 RESID 8 (E): HA 5.395 5.395 4.831 0.564 RESID 8 (E): C 176.059 176.059 175.585 0.474 RESID 8 (E): CA 56.352 56.352 56.002 0.350 RESID 8 (E): CB 37.409 37.409 31.205 6.204 RESID 8 (E): H 8.362 8.362 8.373 -0.011 RESID 9 (M): N 121.547 121.547 125.937 -4.390 RESID 9 (M): HA 4.796 4.796 4.828 -0.032 RESID 9 (M): C 174.247 174.247 173.607 0.640 RESID 9 (M): CA 57.733 57.733 55.089 2.644 RESID 9 (M): CB 42.776 42.776 36.823 5.953 RESID 9 (M): H 8.895 8.895 8.947 -0.052 RESID 10 (E): N 122.112 122.112 125.744 -3.632 RESID 10 (E): HA 4.988 4.988 5.077 -0.089 RESID 10 (E): C 176.016 176.016 176.118 -0.102 RESID 10 (E): CA 56.685 56.685 55.972 0.713 RESID 10 (E): CB 35.792 35.792 31.198 4.594 RESID 10 (E): H 8.820 8.820 8.579 0.241 RESID 11 (G): N 106.766 106.766 109.121 -2.355 RESID 11 (G): C 171.420 171.420 172.719 -1.299 RESID 11 (G): CA 48.108 48.108 45.100 3.008 RESID 11 (G): H 8.771 8.771 9.001 -0.230 RESID 12 (T): N 116.018 116.018 115.508 0.510 RESID 12 (T): HA 5.118 5.118 5.043 0.075 RESID 12 (T): C 174.240 174.240 173.715 0.525 RESID 12 (T): CA 64.101 64.101 61.070 3.031 RESID 12 (T): CB 74.309 74.309 72.048 2.261 RESID 12 (T): H 8.434 8.434 8.361 0.073 RESID 13 (V): N 127.555 127.555 125.609 1.946 RESID 13 (V): HA 4.019 4.019 4.430 -0.411 RESID 13 (V): C 176.464 176.464 174.154 2.310 RESID 13 (V): CA 67.667 67.667 61.905 5.762 RESID 13 (V): CB 36.001 36.001 32.128 3.873 RESID 13 (V): H 9.177 9.177 8.338 0.839 RESID 14 (V): N 124.300 124.300 124.337 -0.037 RESID 14 (V): HA 4.659 4.659 4.458 0.201 RESID 14 (V): C 175.424 175.424 174.214 1.210 RESID 14 (V): CA 64.017 64.017 61.189 2.828 RESID 14 (V): CB 37.769 37.769 32.252 5.517 RESID 14 (V): H 9.240 9.240 8.216 1.024 RESID 15 (D): N 117.873 117.873 123.978 -6.105 RESID 15 (D): HA 5.000 5.000 4.710 0.290 RESID 15 (D): C 175.239 175.239 174.903 0.336 RESID 15 (D): CA 56.485 56.485 53.928 2.557 RESID 15 (D): CB 47.198 47.198 44.504 2.694 RESID 15 (D): H 7.912 7.912 8.237 -0.325 RESID 16 (T): N 115.850 115.850 114.066 1.784 RESID 16 (T): HA 4.415 4.415 4.609 -0.194 RESID 16 (T): C 172.752 172.752 173.328 -0.576 RESID 16 (T): CA 64.002 64.002 61.532 2.470 RESID 16 (T): CB 73.042 73.042 70.694 2.348 RESID 16 (T): H 8.666 8.666 8.353 0.313 RESID 17 (L): N 124.937 124.937 124.912 0.025 RESID 17 (L): HA 4.697 4.697 4.847 -0.150 RESID 17 (L): CA 53.254 53.254 51.291 1.963 RESID 17 (L): CB 43.502 43.502 43.308 0.194 RESID 17 (L): H 7.894 7.894 7.957 -0.063 RESID 18 (P): HA 4.372 4.372 4.670 -0.298 RESID 18 (P): C 175.846 175.846 175.810 0.036 RESID 18 (P): CA 65.227 65.227 62.773 2.454 RESID 18 (P): CB 36.953 36.953 31.186 5.767 RESID 19 (N): N 114.919 114.919 121.300 -6.381 RESID 19 (N): HA 4.345 4.345 4.600 -0.255 RESID 19 (N): C 175.137 175.137 174.584 0.553 RESID 19 (N): CA 56.781 56.781 53.220 3.561 RESID 19 (N): CB 41.332 41.332 37.785 3.547 RESID 19 (N): H 8.714 8.714 8.678 0.036 RESID 20 (T): N 110.616 110.616 111.110 -0.494 RESID 20 (T): HA 3.881 3.881 3.923 -0.042 RESID 20 (T): C 172.384 172.384 172.461 -0.077 RESID 20 (T): CA 65.985 65.985 63.724 2.261 RESID 20 (T): CB 70.012 70.012 67.774 2.238 RESID 20 (T): H 8.579 8.579 8.173 0.406 RESID 21 (M): N 115.910 115.910 116.407 -0.497 RESID 21 (M): HA 5.074 5.074 4.778 0.296 RESID 21 (M): C 175.080 175.080 173.759 1.321 RESID 21 (M): CA 54.347 54.347 54.139 0.208 RESID 21 (M): CB 38.359 38.359 37.762 0.597 RESID 21 (M): H 6.314 6.314 7.021 -0.707 RESID 22 (F): N 115.989 115.989 117.641 -1.652 RESID 22 (F): HA 4.997 4.997 4.897 0.100 RESID 22 (F): C 174.953 174.953 173.780 1.173 RESID 22 (F): CA 59.491 59.491 57.097 2.394 RESID 22 (F): CB 48.216 48.216 43.448 4.768 RESID 22 (F): H 8.744 8.744 9.173 -0.429 RESID 23 (R): N 122.523 122.523 122.295 0.228 RESID 23 (R): HA 5.236 5.236 5.014 0.222 RESID 23 (R): C 175.828 175.828 174.580 1.248 RESID 23 (R): CA 56.069 56.069 55.305 0.764 RESID 23 (R): CB 35.838 35.838 32.566 3.272 RESID 23 (R): H 8.661 8.661 8.451 0.210 RESID 24 (V): N 126.448 126.448 126.365 0.083 RESID 24 (V): HA 4.684 4.684 4.787 -0.103 RESID 24 (V): C 173.637 173.637 174.946 -1.309 RESID 24 (V): CA 62.771 62.771 60.737 2.034 RESID 24 (V): CB 39.529 39.529 34.540 4.989 RESID 24 (V): H 9.342 9.342 8.630 0.712 RESID 25 (E): N 128.611 128.611 127.536 1.075 RESID 25 (E): HA 4.713 4.713 4.651 0.062 RESID 25 (E): C 176.160 176.160 175.874 0.286 RESID 25 (E): CA 56.381 56.381 55.795 0.586 RESID 25 (E): CB 35.171 35.171 30.751 4.420 RESID 25 (E): H 9.125 9.125 9.354 -0.229 RESID 26 (L): N 129.185 129.185 125.769 3.416 RESID 26 (L): HA 4.829 4.829 4.693 0.136 RESID 26 (L): C 179.291 179.291 177.513 1.778 RESID 26 (L): CA 57.138 57.138 54.062 3.076 RESID 26 (L): CB 47.294 47.294 41.708 5.586 RESID 26 (L): H 9.305 9.305 8.635 0.670 RESID 27 (E): N 119.943 119.943 119.967 -0.024 RESID 27 (E): HA 4.138 4.138 3.976 0.162 RESID 27 (E): C 175.981 175.981 176.922 -0.941 RESID 27 (E): CA 60.345 60.345 58.658 1.687 RESID 27 (E): CB 34.022 34.022 28.967 5.055 RESID 27 (E): H 8.624 8.624 8.525 0.099 RESID 28 (N): N 114.077 114.077 116.774 -2.697 RESID 28 (N): HA 4.636 4.636 4.598 0.038 RESID 28 (N): C 176.489 176.489 175.080 1.409 RESID 28 (N): CA 55.309 55.309 53.503 1.806 RESID 28 (N): CB 42.187 42.187 37.577 4.610 RESID 28 (N): H 7.268 7.268 8.023 -0.755 RESID 29 (G): N 108.202 108.202 104.174 4.028 RESID 29 (G): C 174.446 174.446 174.012 0.434 RESID 29 (G): CA 47.322 47.322 44.870 2.452 RESID 29 (G): H 8.367 8.367 7.824 0.543 RESID 30 (H): N 119.105 119.105 119.657 -0.552 RESID 30 (H): HA 4.715 4.715 5.043 -0.328 RESID 30 (H): C 173.468 173.468 173.526 -0.058 RESID 30 (H): CA 58.053 58.053 54.403 3.650 RESID 30 (H): CB 33.709 33.709 33.305 0.404 RESID 30 (H): H 7.954 7.954 8.729 -0.775 RESID 31 (V): N 124.046 124.046 120.578 3.468 RESID 31 (V): HA 5.051 5.051 4.487 0.564 RESID 31 (V): C 176.209 176.209 174.004 2.205 RESID 31 (V): CA 62.570 62.570 60.361 2.209 RESID 31 (V): CB 35.054 35.054 34.683 0.371 RESID 31 (V): H 8.601 8.601 8.464 0.137 RESID 32 (V): N 120.179 120.179 123.487 -3.308 RESID 32 (V): HA 4.786 4.786 4.440 0.346 RESID 32 (V): C 175.124 175.124 174.541 0.583 RESID 32 (V): CA 59.863 59.863 60.420 -0.557 RESID 32 (V): CB 39.829 39.829 35.973 3.856 RESID 32 (V): H 8.966 8.966 9.005 -0.039 RESID 33 (T): N 118.645 118.645 118.809 -0.164 RESID 33 (T): HA 5.061 5.061 4.932 0.129 RESID 33 (T): C 174.171 174.171 173.514 0.657 RESID 33 (T): CA 65.278 65.278 61.910 3.368 RESID 33 (T): CB 72.059 72.059 68.682 3.377 RESID 33 (T): H 8.235 8.235 8.190 0.045 RESID 34 (A): N 129.128 129.128 129.658 -0.530 RESID 34 (A): HA 5.572 5.572 5.108 0.464 RESID 34 (A): C 175.686 175.686 175.391 0.295 RESID 34 (A): CA 53.056 53.056 49.404 3.651 RESID 34 (A): CB 25.034 25.034 21.688 3.346 RESID 34 (A): H 9.777 9.777 9.023 0.754 RESID 35 (H): N 116.059 116.059 117.589 -1.530 RESID 35 (H): HA 5.511 5.511 5.115 0.396 RESID 35 (H): C 174.302 174.302 173.590 0.712 RESID 35 (H): CA 57.051 57.051 55.409 1.642 RESID 35 (H): CB 36.686 36.686 33.885 2.801 RESID 35 (H): H 7.712 7.712 8.474 -0.762 RESID 36 (I): N 119.551 119.551 125.495 -5.944 RESID 36 (I): HA 4.509 4.509 4.324 0.185 RESID 36 (I): C 175.686 175.686 175.340 0.346 RESID 36 (I): CA 62.671 62.671 59.804 2.867 RESID 36 (I): CB 41.175 41.175 40.049 1.126 RESID 36 (I): H 9.509 9.509 8.261 1.248 RESID 37 (S): N 120.084 120.084 123.086 -3.002 RESID 37 (S): HA 4.543 4.543 4.420 0.123 RESID 37 (S): C 175.073 175.073 175.987 -0.914 RESID 37 (S): CA 61.428 61.428 58.377 3.051 RESID 37 (S): CB 69.228 69.228 63.859 5.369 RESID 37 (S): H 8.427 8.427 8.489 -0.062 RESID 38 (G): N 112.268 112.268 109.543 2.725 RESID 38 (G): C 176.124 176.124 176.016 0.108 RESID 38 (G): CA 49.294 49.294 46.609 2.685 RESID 38 (G): H 9.059 9.059 8.844 0.215 RESID 39 (K): N 121.027 121.027 123.021 -1.994 RESID 39 (K): HA 4.111 4.111 4.039 0.072 RESID 39 (K): C 178.155 178.155 178.768 -0.613 RESID 39 (K): CA 61.553 61.553 58.990 2.563 RESID 39 (K): CB 37.222 37.222 32.121 5.101 RESID 39 (K): H 8.346 8.346 8.407 -0.061 RESID 40 (M): N 118.288 118.288 116.809 1.479 RESID 40 (M): HA 4.281 4.281 4.160 0.121 RESID 40 (M): C 177.179 177.179 178.869 -1.690 RESID 40 (M): CA 58.000 58.000 57.617 0.383 RESID 40 (M): CB 36.025 36.025 31.412 4.613 RESID 40 (M): H 7.741 7.741 7.654 0.087 RESID 41 (R): N 119.988 119.988 120.673 -0.685 RESID 41 (R): HA 4.061 4.061 3.934 0.127 RESID 41 (R): C 177.749 177.749 179.189 -1.440 RESID 41 (R): CA 59.536 59.536 59.927 -0.391 RESID 41 (R): CB 32.096 32.096 30.176 1.920 RESID 41 (R): H 7.948 7.948 7.822 0.126 RESID 42 (K): N 119.136 119.136 118.724 0.412 RESID 42 (K): HA 4.078 4.078 4.079 -0.001 RESID 42 (K): C 176.430 176.430 178.271 -1.841 RESID 42 (K): CA 58.518 58.518 59.145 -0.627 RESID 42 (K): CB 37.089 37.089 32.219 4.870 RESID 42 (K): H 7.895 7.895 8.288 -0.393 RESID 43 (N): N 116.823 116.823 116.379 0.444 RESID 43 (N): HA 4.666 4.666 4.783 -0.117 RESID 43 (N): C 174.310 174.310 174.213 0.097 RESID 43 (N): CA 54.942 54.942 52.455 2.487 RESID 43 (N): CB 43.371 43.371 38.913 4.458 RESID 43 (N): H 7.840 7.840 7.579 0.261 RESID 44 (Y): N 118.475 118.475 115.343 3.132 RESID 44 (Y): HA 4.357 4.357 4.176 0.181 RESID 44 (Y): C 175.072 175.072 174.372 0.700 RESID 44 (Y): CA 59.757 59.757 57.907 1.850 RESID 44 (Y): CB 42.222 42.222 35.176 7.046 RESID 44 (Y): H 7.701 7.701 8.252 -0.551 RESID 45 (I): N 123.061 123.061 120.651 2.410 RESID 45 (I): HA 3.912 3.912 4.104 -0.192 RESID 45 (I): C 174.790 174.790 175.814 -1.024 RESID 45 (I): CA 62.935 62.935 59.369 3.566 RESID 45 (I): CB 40.718 40.718 39.104 1.614 RESID 45 (I): H 7.538 7.538 7.641 -0.103 RESID 46 (R): N 125.163 125.163 123.459 1.704 RESID 46 (R): HA 4.188 4.188 4.619 -0.431 RESID 46 (R): C 174.870 174.870 174.763 0.107 RESID 46 (R): CA 57.489 57.489 55.229 2.260 RESID 46 (R): CB 35.647 35.647 32.296 3.351 RESID 46 (R): H 8.105 8.105 8.167 -0.062 RESID 47 (I): N 126.439 126.439 120.943 5.496 RESID 47 (I): HA 3.974 3.974 4.245 -0.271 RESID 47 (I): C 173.723 173.723 175.712 -1.989 RESID 47 (I): CA 62.212 62.212 60.306 1.906 RESID 47 (I): CB 42.293 42.293 40.609 1.684 RESID 47 (I): H 8.072 8.072 8.209 -0.137 RESID 48 (L): N 127.845 127.845 126.599 1.246 RESID 48 (L): HA 4.721 4.721 4.233 0.488 RESID 48 (L): C 177.100 177.100 176.810 0.290 RESID 48 (L): CA 55.642 55.642 54.988 0.654 RESID 48 (L): CB 48.008 48.008 42.404 5.604 RESID 48 (L): H 8.662 8.662 8.302 0.360 RESID 49 (T): N 115.775 115.775 120.693 -4.918 RESID 49 (T): HA 3.611 3.611 4.207 -0.596 RESID 49 (T): C 175.507 175.507 174.712 0.795 RESID 49 (T): CA 67.651 67.651 64.154 3.497 RESID 49 (T): CB 71.174 71.174 69.240 1.934 RESID 49 (T): H 8.281 8.281 8.203 0.078 RESID 50 (G): N 116.246 116.246 115.424 0.822 RESID 50 (G): C 174.433 174.433 172.738 1.695 RESID 50 (G): CA 46.879 46.879 44.900 1.979 RESID 50 (G): H 9.211 9.211 8.672 0.539 RESID 51 (D): N 121.695 121.695 119.987 1.708 RESID 51 (D): HA 4.575 4.575 4.641 -0.066 RESID 51 (D): C 175.571 175.571 175.656 -0.085 RESID 51 (D): CA 58.451 58.451 52.358 6.093 RESID 51 (D): CB 45.469 45.469 42.574 2.895 RESID 51 (D): H 8.114 8.114 7.671 0.443 RESID 52 (K): N 121.380 121.380 123.615 -2.235 RESID 52 (K): HA 5.094 5.094 4.620 0.474 RESID 52 (K): C 176.630 176.630 176.236 0.394 RESID 52 (K): CA 57.092 57.092 56.949 0.143 RESID 52 (K): CB 36.907 36.907 32.364 4.543 RESID 52 (K): H 8.504 8.504 8.121 0.383 RESID 53 (V): N 115.067 115.067 118.907 -3.840 RESID 53 (V): HA 5.183 5.183 5.122 0.061 RESID 53 (V): C 174.865 174.865 174.654 0.211 RESID 53 (V): CA 59.042 59.042 58.702 0.340 RESID 53 (V): CB 38.523 38.523 35.437 3.086 RESID 53 (V): H 8.730 8.730 9.009 -0.279 RESID 54 (R): N 118.772 118.772 121.727 -2.955 RESID 54 (R): HA 4.894 4.894 4.553 0.341 RESID 54 (R): C 175.140 175.140 175.292 -0.152 RESID 54 (R): CA 56.636 56.636 55.516 1.121 RESID 54 (R): CB 37.543 37.543 31.275 6.268 RESID 54 (R): H 8.208 8.208 9.070 -0.862 RESID 55 (V): N 121.560 121.560 127.076 -5.516 RESID 55 (V): HA 4.742 4.742 5.183 -0.441 RESID 55 (V): C 173.816 173.816 175.367 -1.551 RESID 55 (V): CA 60.803 60.803 61.072 -0.269 RESID 55 (V): CB 36.721 36.721 33.731 2.990 RESID 55 (V): H 8.961 8.961 9.086 -0.125 RESID 56 (E): N 126.127 126.127 124.679 1.448 RESID 56 (E): HA 4.903 4.903 5.306 -0.403 RESID 56 (E): C 176.010 176.010 176.149 -0.139 RESID 56 (E): CA 55.767 55.767 54.639 1.128 RESID 56 (E): CB 36.230 36.230 31.052 5.178 RESID 56 (E): H 9.296 9.296 8.228 1.068 RESID 57 (L): N 129.725 129.725 126.811 2.914 RESID 57 (L): HA 4.731 4.731 5.043 -0.312 RESID 57 (L): C 175.520 175.520 177.191 -1.671 RESID 57 (L): CA 56.187 56.187 53.907 2.280 RESID 57 (L): CB 46.040 46.040 43.708 2.332 RESID 57 (L): H 9.057 9.057 8.850 0.207 RESID 58 (T): N 114.373 114.373 112.268 2.105 RESID 58 (T): HA 4.684 4.684 5.063 -0.379 RESID 58 (T): CA 59.837 59.837 58.910 0.927 RESID 58 (T): CB 71.774 71.774 70.373 1.401 RESID 58 (T): H 8.645 8.645 8.107 0.538 RESID 59 (P): HA 4.116 4.116 4.261 -0.145 RESID 59 (P): C 176.717 176.717 176.783 -0.066 RESID 59 (P): CA 67.329 67.329 64.883 2.446 RESID 59 (P): CB 36.396 36.396 31.327 5.069 RESID 60 (Y): N 113.100 113.100 116.882 -3.782 RESID 60 (Y): HA 4.433 4.433 4.452 -0.019 RESID 60 (Y): C 175.684 175.684 176.005 -0.321 RESID 60 (Y): CA 59.054 59.054 59.538 -0.484 RESID 60 (Y): CB 42.345 42.345 38.903 3.442 RESID 60 (Y): H 7.057 7.057 8.097 -1.040 RESID 61 (D): N 118.239 118.239 117.675 0.564 RESID 61 (D): HA 4.707 4.707 4.808 -0.101 RESID 61 (D): C 175.155 175.155 175.682 -0.527 RESID 61 (D): CA 57.236 57.236 54.090 3.146 RESID 61 (D): CB 45.118 45.118 40.572 4.545 RESID 61 (D): H 7.349 7.349 7.907 -0.558 RESID 62 (L): N 124.571 124.571 119.837 4.734 RESID 62 (L): HA 4.400 4.400 3.942 0.458 RESID 62 (L): C 176.534 176.534 178.342 -1.808 RESID 62 (L): CA 57.064 57.064 57.498 -0.434 RESID 62 (L): CB 45.466 45.466 41.763 3.703 RESID 62 (L): H 8.713 8.713 8.443 0.270 RESID 63 (S): N 113.199 113.199 108.598 4.601 RESID 63 (S): HA 4.672 4.672 4.110 0.562 RESID 63 (S): C 174.199 174.199 174.345 -0.146 RESID 63 (S): CA 60.593 60.593 59.817 0.776 RESID 63 (S): CB 69.233 69.233 63.052 6.181 RESID 63 (S): H 8.515 8.515 8.248 0.267 RESID 64 (K): N 122.388 122.388 119.756 2.632 RESID 64 (K): HA 5.463 5.463 5.106 0.357 RESID 64 (K): C 174.870 174.870 175.363 -0.493 RESID 64 (K): CA 55.588 55.588 55.053 0.535 RESID 64 (K): CB 41.159 41.159 36.464 4.695 RESID 64 (K): H 7.646 7.646 7.779 -0.133 RESID 65 (G): N 103.185 103.185 108.403 -5.218 RESID 65 (G): C 171.434 171.434 172.315 -0.881 RESID 65 (G): CA 48.285 48.285 45.450 2.835 RESID 65 (G): H 7.803 7.803 8.475 -0.672 RESID 66 (R): N 118.652 118.652 117.328 1.324 RESID 66 (R): HA 4.966 4.966 4.908 0.058 RESID 66 (R): C 175.315 175.315 174.599 0.716 RESID 66 (R): CA 54.935 54.935 54.449 0.486 RESID 66 (R): CB 37.020 37.020 33.834 3.186 RESID 66 (R): H 8.468 8.468 8.110 0.358 RESID 67 (I): N 125.685 125.685 121.519 4.166 RESID 67 (I): HA 4.523 4.523 4.780 -0.257 RESID 67 (I): C 175.888 175.888 175.271 0.617 RESID 67 (I): CA 64.978 64.978 60.685 4.293 RESID 67 (I): CB 43.673 43.673 40.503 3.170 RESID 67 (I): H 9.078 9.078 8.091 0.987 RESID 68 (T): N 117.575 117.575 119.693 -2.118 RESID 68 (T): HA 4.485 4.485 4.475 0.010 RESID 68 (T): C 174.989 174.989 172.873 2.116 RESID 68 (T): CA 64.174 64.174 61.434 2.740 RESID 68 (T): CB 72.920 72.920 69.816 3.104 RESID 68 (T): H 8.649 8.649 8.473 0.176 RESID 69 (Y): N 122.143 122.143 122.183 -0.040 RESID 69 (Y): HA 4.591 4.591 4.267 0.324 RESID 69 (Y): C 172.880 172.880 172.820 0.060 RESID 69 (Y): CA 62.804 62.804 58.631 4.173 RESID 69 (Y): CB 45.410 45.410 39.251 6.159 RESID 69 (Y): H 7.538 7.538 8.211 -0.673 RESID 70 (R): N 126.202 126.202 123.681 2.521 RESID 70 (R): HA 4.616 4.616 5.265 -0.649 RESID 70 (R): C 173.644 173.644 173.885 -0.241 RESID 70 (R): CA 57.871 57.871 54.123 3.748 RESID 70 (R): CB 36.386 36.386 33.093 3.293 RESID 70 (R): H 7.716 7.716 7.849 -0.133 RESID 71 (A): N 128.442 128.442 122.491 5.951 RESID 71 (A): HA 4.096 4.096 4.656 -0.560 RESID 71 (A): C 176.753 176.753 175.965 0.788 RESID 71 (A): CA 55.266 55.266 50.711 4.555 RESID 71 (A): CB 21.211 21.211 21.680 -0.469 RESID 71 (A): H 8.456 8.456 8.963 -0.507 N HA C CA CB H RESID 3 (K): 1.142 -0.062 0.638 3.015 4.420 0.286 RESID 4 (E): -3.068 -0.053 -0.113 3.077 3.647 -0.060 RESID 5 (D): -1.169 -0.096 0.820 2.006 4.182 -0.455 RESID 6 (S): 2.703 -0.191 0.635 5.559 2.734 0.614 RESID 7 (F): -2.917 0.127 -0.768 1.523 2.345 -0.298 RESID 8 (E): -9.652 0.564 0.474 0.350 6.204 -0.011 RESID 9 (M): -4.390 -0.032 0.640 2.644 5.953 -0.052 RESID 10 (E): -3.632 -0.089 -0.102 0.713 4.594 0.241 RESID 11 (G): -2.355 ----- -1.299 3.008 ----- -0.230 RESID 12 (T): 0.510 0.075 0.525 3.031 2.261 0.073 RESID 13 (V): 1.946 -0.411 2.310 5.762 3.873 0.839 RESID 14 (V): -0.037 0.201 1.210 2.828 5.517 1.024 RESID 15 (D): -6.105 0.290 0.336 2.557 2.694 -0.325 RESID 16 (T): 1.784 -0.194 -0.576 2.470 2.348 0.313 RESID 17 (L): 0.025 -0.150 ----- 1.963 0.194 -0.063 RESID 18 (P): ----- -0.298 0.036 2.454 5.767 ----- RESID 19 (N): -6.381 -0.255 0.553 3.561 3.547 0.036 RESID 20 (T): -0.494 -0.042 -0.077 2.261 2.238 0.406 RESID 21 (M): -0.497 0.296 1.321 0.208 0.597 -0.707 RESID 22 (F): -1.652 0.100 1.173 2.394 4.768 -0.429 RESID 23 (R): 0.228 0.222 1.248 0.764 3.272 0.210 RESID 24 (V): 0.083 -0.103 -1.309 2.034 4.989 0.712 RESID 25 (E): 1.075 0.062 0.286 0.586 4.420 -0.229 RESID 26 (L): 3.416 0.136 1.778 3.076 5.586 0.670 RESID 27 (E): -0.024 0.162 -0.941 1.687 5.055 0.099 RESID 28 (N): -2.697 0.038 1.409 1.806 4.610 -0.755 RESID 29 (G): 4.028 ----- 0.434 2.452 ----- 0.543 RESID 30 (H): -0.552 -0.328 -0.058 3.650 0.404 -0.775 RESID 31 (V): 3.468 0.564 2.205 2.209 0.371 0.137 RESID 32 (V): -3.308 0.346 0.583 -0.557 3.856 -0.039 RESID 33 (T): -0.164 0.129 0.657 3.368 3.377 0.045 RESID 34 (A): -0.530 0.464 0.295 3.651 3.346 0.754 RESID 35 (H): -1.530 0.396 0.712 1.642 2.801 -0.762 RESID 36 (I): -5.944 0.185 0.346 2.867 1.126 1.248 RESID 37 (S): -3.002 0.123 -0.914 3.051 5.369 -0.062 RESID 38 (G): 2.725 ----- 0.108 2.685 ----- 0.215 RESID 39 (K): -1.994 0.072 -0.613 2.563 5.101 -0.061 RESID 40 (M): 1.479 0.121 -1.690 0.383 4.613 0.087 RESID 41 (R): -0.685 0.127 -1.440 -0.391 1.920 0.126 RESID 42 (K): 0.412 -0.001 -1.841 -0.627 4.870 -0.393 RESID 43 (N): 0.444 -0.117 0.097 2.487 4.458 0.261 RESID 44 (Y): 3.132 0.181 0.700 1.850 7.046 -0.551 RESID 45 (I): 2.410 -0.192 -1.024 3.566 1.614 -0.103 RESID 46 (R): 1.704 -0.431 0.107 2.260 3.351 -0.062 RESID 47 (I): 5.496 -0.271 -1.989 1.906 1.684 -0.137 RESID 48 (L): 1.246 0.488 0.290 0.654 5.604 0.360 RESID 49 (T): -4.918 -0.596 0.795 3.497 1.934 0.078 RESID 50 (G): 0.822 ----- 1.695 1.979 ----- 0.539 RESID 51 (D): 1.708 -0.066 -0.085 6.093 2.895 0.443 RESID 52 (K): -2.235 0.474 0.394 0.143 4.543 0.383 RESID 53 (V): -3.840 0.061 0.211 0.340 3.086 -0.279 RESID 54 (R): -2.955 0.341 -0.152 1.121 6.268 -0.862 RESID 55 (V): -5.516 -0.441 -1.551 -0.269 2.990 -0.125 RESID 56 (E): 1.448 -0.403 -0.139 1.128 5.178 1.068 RESID 57 (L): 2.914 -0.312 -1.671 2.280 2.332 0.207 RESID 58 (T): 2.105 -0.379 ----- 0.927 1.401 0.538 RESID 59 (P): ----- -0.145 -0.066 2.446 5.069 ----- RESID 60 (Y): -3.782 -0.019 -0.321 -0.484 3.442 -1.040 RESID 61 (D): 0.564 -0.101 -0.527 3.146 4.545 -0.558 RESID 62 (L): 4.734 0.458 -1.808 -0.434 3.703 0.270 RESID 63 (S): 4.601 0.562 -0.146 0.776 6.181 0.267 RESID 64 (K): 2.632 0.357 -0.493 0.535 4.695 -0.133 RESID 65 (G): -5.218 ----- -0.881 2.835 ----- -0.672 RESID 66 (R): 1.324 0.058 0.716 0.486 3.186 0.358 RESID 67 (I): 4.166 -0.257 0.617 4.293 3.170 0.987 RESID 68 (T): -2.118 0.010 2.116 2.740 3.104 0.176 RESID 69 (Y): -0.040 0.324 0.060 4.173 6.159 -0.673 RESID 70 (R): 2.521 -0.649 -0.241 3.748 3.293 -0.133 RESID 71 (A): 5.951 -0.560 0.788 4.555 -0.469 -0.507 DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 68 Average Difference: 0.262 +/- 3.172 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 75 Average Difference: -0.006 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 68 Average Difference: -0.109 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 2.627 ppm Count: 70 Average Difference: -2.151 +/- 1.518 ppm DATA CS_STAT_INFO CB RMS: 4.030 ppm Count: 65 Average Difference: -3.665 +/- 1.688 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 68 Average Difference: -0.056 +/- 0.502 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 114.448 1.896 RESID 2 (S): HA 4.543 4.543 4.727 -0.184 RESID 2 (S): C 174.500 174.500 173.759 0.741 RESID 2 (S): CA 61.592 61.592 57.912 3.680 RESID 2 (S): CB 68.657 68.657 64.409 4.248 RESID 2 (S): H 8.756 8.756 8.151 0.605 RESID 3 (K): N 123.531 123.531 121.534 1.997 RESID 3 (K): HA 4.325 4.325 4.208 0.117 RESID 3 (K): C 176.570 176.570 176.665 -0.095 RESID 3 (K): CA 59.818 59.818 57.322 2.496 RESID 3 (K): CB 37.493 37.493 32.680 4.813 RESID 3 (K): H 8.582 8.582 8.150 0.432 RESID 4 (E): N 121.085 121.085 117.432 3.653 RESID 4 (E): HA 4.342 4.342 4.532 -0.190 RESID 4 (E): C 176.071 176.071 174.486 1.585 RESID 4 (E): CA 59.923 59.923 55.414 4.509 RESID 4 (E): CB 34.420 34.420 31.757 2.663 RESID 4 (E): H 8.488 8.488 8.104 0.384 RESID 5 (D): N 120.965 120.965 120.412 0.553 RESID 5 (D): HA 4.654 4.654 4.867 -0.213 RESID 5 (D): C 175.760 175.760 175.986 -0.226 RESID 5 (D): CA 57.262 57.262 53.248 4.014 RESID 5 (D): CB 45.605 45.605 41.659 3.946 RESID 5 (D): H 8.235 8.235 8.212 0.023 RESID 6 (S): N 114.678 114.678 114.241 0.437 RESID 6 (S): HA 4.783 4.783 4.484 0.299 RESID 6 (S): C 173.417 173.417 173.639 -0.222 RESID 6 (S): CA 62.802 62.802 59.167 3.635 RESID 6 (S): CB 69.115 69.115 64.287 4.828 RESID 6 (S): H 8.018 8.018 8.459 -0.441 RESID 7 (F): N 119.686 119.686 120.519 -0.833 RESID 7 (F): HA 4.861 4.861 4.711 0.150 RESID 7 (F): C 173.245 173.245 173.535 -0.290 RESID 7 (F): CA 58.422 58.422 57.846 0.576 RESID 7 (F): CB 44.730 44.730 43.631 1.099 RESID 7 (F): H 8.612 8.612 8.159 0.453 RESID 8 (E): N 119.627 119.627 125.656 -6.029 RESID 8 (E): HA 5.395 5.395 5.094 0.301 RESID 8 (E): C 176.059 176.059 175.330 0.729 RESID 8 (E): CA 56.352 56.352 55.463 0.889 RESID 8 (E): CB 37.409 37.409 31.528 5.881 RESID 8 (E): H 8.362 8.362 8.042 0.320 RESID 9 (M): N 121.547 121.547 124.771 -3.224 RESID 9 (M): HA 4.796 4.796 4.680 0.116 RESID 9 (M): C 174.247 174.247 174.086 0.161 RESID 9 (M): CA 57.733 57.733 54.837 2.896 RESID 9 (M): CB 42.776 42.776 36.938 5.838 RESID 9 (M): H 8.895 8.895 8.952 -0.057 RESID 10 (E): N 122.112 122.112 123.777 -1.665 RESID 10 (E): HA 4.988 4.988 4.953 0.035 RESID 10 (E): C 176.016 176.016 176.508 -0.492 RESID 10 (E): CA 56.685 56.685 56.373 0.312 RESID 10 (E): CB 35.792 35.792 31.006 4.786 RESID 10 (E): H 8.820 8.820 8.615 0.205 RESID 11 (G): N 106.766 106.766 108.558 -1.792 RESID 11 (G): C 171.420 171.420 172.436 -1.016 RESID 11 (G): CA 48.108 48.108 45.159 2.949 RESID 11 (G): H 8.771 8.771 8.838 -0.067 RESID 12 (T): N 116.018 116.018 115.129 0.889 RESID 12 (T): HA 5.118 5.118 5.114 0.004 RESID 12 (T): C 174.240 174.240 173.855 0.385 RESID 12 (T): CA 64.101 64.101 60.650 3.451 RESID 12 (T): CB 74.309 74.309 71.361 2.948 RESID 12 (T): H 8.434 8.434 8.310 0.124 RESID 13 (V): N 127.555 127.555 124.488 3.067 RESID 13 (V): HA 4.019 4.019 4.555 -0.536 RESID 13 (V): C 176.464 176.464 174.537 1.927 RESID 13 (V): CA 67.667 67.667 61.595 6.072 RESID 13 (V): CB 36.001 36.001 31.536 4.465 RESID 13 (V): H 9.177 9.177 8.327 0.850 RESID 14 (V): N 124.300 124.300 125.031 -0.731 RESID 14 (V): HA 4.659 4.659 4.817 -0.158 RESID 14 (V): C 175.424 175.424 174.734 0.690 RESID 14 (V): CA 64.017 64.017 60.604 3.413 RESID 14 (V): CB 37.769 37.769 32.309 5.460 RESID 14 (V): H 9.240 9.240 8.075 1.165 RESID 15 (D): N 117.873 117.873 124.076 -6.203 RESID 15 (D): HA 5.000 5.000 4.698 0.302 RESID 15 (D): C 175.239 175.239 174.487 0.752 RESID 15 (D): CA 56.485 56.485 54.466 2.019 RESID 15 (D): CB 47.198 47.198 44.290 2.908 RESID 15 (D): H 7.912 7.912 8.308 -0.396 RESID 16 (T): N 115.850 115.850 119.105 -3.255 RESID 16 (T): HA 4.415 4.415 4.775 -0.360 RESID 16 (T): C 172.752 172.752 173.780 -1.028 RESID 16 (T): CA 64.002 64.002 61.365 2.637 RESID 16 (T): CB 73.042 73.042 68.668 4.374 RESID 16 (T): H 8.666 8.666 8.413 0.253 RESID 17 (L): N 124.937 124.937 128.741 -3.804 RESID 17 (L): HA 4.697 4.697 4.786 -0.089 RESID 17 (L): CA 53.254 53.254 51.813 1.441 RESID 17 (L): CB 43.502 43.502 42.354 1.148 RESID 17 (L): H 7.894 7.894 8.002 -0.108 RESID 18 (P): HA 4.372 4.372 4.640 -0.268 RESID 18 (P): C 175.846 175.846 176.010 -0.164 RESID 18 (P): CA 65.227 65.227 62.648 2.579 RESID 18 (P): CB 36.953 36.953 32.257 4.696 RESID 19 (N): N 114.919 114.919 116.587 -1.668 RESID 19 (N): HA 4.345 4.345 4.485 -0.140 RESID 19 (N): C 175.137 175.137 174.330 0.807 RESID 19 (N): CA 56.781 56.781 53.580 3.201 RESID 19 (N): CB 41.332 41.332 36.847 4.485 RESID 19 (N): H 8.714 8.714 8.745 -0.031 RESID 20 (T): N 110.616 110.616 107.721 2.895 RESID 20 (T): HA 3.881 3.881 3.788 0.093 RESID 20 (T): C 172.384 172.384 172.709 -0.325 RESID 20 (T): CA 65.985 65.985 63.514 2.471 RESID 20 (T): CB 70.012 70.012 67.025 2.986 RESID 20 (T): H 8.579 8.579 8.345 0.234 RESID 21 (M): N 115.910 115.910 117.305 -1.395 RESID 21 (M): HA 5.074 5.074 4.591 0.483 RESID 21 (M): C 175.080 175.080 173.250 1.830 RESID 21 (M): CA 54.347 54.347 54.471 -0.124 RESID 21 (M): CB 38.359 38.359 37.487 0.872 RESID 21 (M): H 6.314 6.314 6.881 -0.567 RESID 22 (F): N 115.989 115.989 115.609 0.380 RESID 22 (F): HA 4.997 4.997 5.134 -0.137 RESID 22 (F): C 174.953 174.953 173.848 1.105 RESID 22 (F): CA 59.491 59.491 57.403 2.088 RESID 22 (F): CB 48.216 48.216 43.097 5.119 RESID 22 (F): H 8.744 8.744 8.736 0.008 RESID 23 (R): N 122.523 122.523 121.403 1.120 RESID 23 (R): HA 5.236 5.236 4.866 0.370 RESID 23 (R): C 175.828 175.828 174.721 1.107 RESID 23 (R): CA 56.069 56.069 55.519 0.550 RESID 23 (R): CB 35.838 35.838 32.456 3.382 RESID 23 (R): H 8.661 8.661 8.214 0.447 RESID 24 (V): N 126.448 126.448 126.458 -0.010 RESID 24 (V): HA 4.684 4.684 4.846 -0.162 RESID 24 (V): C 173.637 173.637 174.883 -1.246 RESID 24 (V): CA 62.771 62.771 60.684 2.087 RESID 24 (V): CB 39.529 39.529 33.642 5.887 RESID 24 (V): H 9.342 9.342 9.256 0.086 RESID 25 (E): N 128.611 128.611 127.974 0.637 RESID 25 (E): HA 4.713 4.713 4.666 0.047 RESID 25 (E): C 176.160 176.160 175.639 0.521 RESID 25 (E): CA 56.381 56.381 55.934 0.447 RESID 25 (E): CB 35.171 35.171 31.073 4.098 RESID 25 (E): H 9.125 9.125 9.239 -0.114 RESID 26 (L): N 129.185 129.185 125.651 3.534 RESID 26 (L): HA 4.829 4.829 4.745 0.084 RESID 26 (L): C 179.291 179.291 177.010 2.281 RESID 26 (L): CA 57.138 57.138 54.101 3.037 RESID 26 (L): CB 47.294 47.294 42.267 5.027 RESID 26 (L): H 9.305 9.305 8.710 0.595 RESID 27 (E): N 119.943 119.943 121.034 -1.091 RESID 27 (E): HA 4.138 4.138 3.919 0.219 RESID 27 (E): C 175.981 175.981 176.580 -0.599 RESID 27 (E): CA 60.345 60.345 58.445 1.900 RESID 27 (E): CB 34.022 34.022 28.566 5.457 RESID 27 (E): H 8.624 8.624 8.419 0.205 RESID 28 (N): N 114.077 114.077 117.102 -3.025 RESID 28 (N): HA 4.636 4.636 4.591 0.045 RESID 28 (N): C 176.489 176.489 175.334 1.155 RESID 28 (N): CA 55.309 55.309 53.395 1.914 RESID 28 (N): CB 42.187 42.187 37.705 4.482 RESID 28 (N): H 7.268 7.268 8.064 -0.796 RESID 29 (G): N 108.202 108.202 105.038 3.164 RESID 29 (G): C 174.446 174.446 174.029 0.417 RESID 29 (G): CA 47.322 47.322 44.868 2.454 RESID 29 (G): H 8.367 8.367 7.897 0.470 RESID 30 (H): N 119.105 119.105 119.654 -0.549 RESID 30 (H): HA 4.715 4.715 5.032 -0.317 RESID 30 (H): C 173.468 173.468 173.529 -0.061 RESID 30 (H): CA 58.053 58.053 54.369 3.684 RESID 30 (H): CB 33.709 33.709 33.113 0.596 RESID 30 (H): H 7.954 7.954 8.768 -0.814 RESID 31 (V): N 124.046 124.046 121.152 2.894 RESID 31 (V): HA 5.051 5.051 4.491 0.560 RESID 31 (V): C 176.209 176.209 174.142 2.067 RESID 31 (V): CA 62.570 62.570 60.962 1.607 RESID 31 (V): CB 35.054 35.054 34.544 0.510 RESID 31 (V): H 8.601 8.601 8.478 0.123 RESID 32 (V): N 120.179 120.179 124.508 -4.329 RESID 32 (V): HA 4.786 4.786 4.474 0.312 RESID 32 (V): C 175.124 175.124 174.221 0.903 RESID 32 (V): CA 59.863 59.863 60.654 -0.791 RESID 32 (V): CB 39.829 39.829 36.538 3.291 RESID 32 (V): H 8.966 8.966 9.192 -0.226 RESID 33 (T): N 118.645 118.645 117.666 0.979 RESID 33 (T): HA 5.061 5.061 5.079 -0.018 RESID 33 (T): C 174.171 174.171 173.016 1.155 RESID 33 (T): CA 65.278 65.278 61.592 3.686 RESID 33 (T): CB 72.059 72.059 69.993 2.066 RESID 33 (T): H 8.235 8.235 8.178 0.057 RESID 34 (A): N 129.128 129.128 128.260 0.868 RESID 34 (A): HA 5.572 5.572 5.481 0.091 RESID 34 (A): C 175.686 175.686 174.902 0.784 RESID 34 (A): CA 53.056 53.056 49.213 3.843 RESID 34 (A): CB 25.034 25.034 22.876 2.158 RESID 34 (A): H 9.777 9.777 8.889 0.888 RESID 35 (H): N 116.059 116.059 117.007 -0.948 RESID 35 (H): HA 5.511 5.511 5.175 0.336 RESID 35 (H): C 174.302 174.302 173.139 1.163 RESID 35 (H): CA 57.051 57.051 55.474 1.577 RESID 35 (H): CB 36.686 36.686 33.805 2.881 RESID 35 (H): H 7.712 7.712 8.619 -0.907 RESID 36 (I): N 119.551 119.551 125.892 -6.341 RESID 36 (I): HA 4.509 4.509 4.104 0.405 RESID 36 (I): C 175.686 175.686 174.851 0.835 RESID 36 (I): CA 62.671 62.671 58.929 3.741 RESID 36 (I): CB 41.175 41.175 40.283 0.892 RESID 36 (I): H 9.509 9.509 8.347 1.162 RESID 37 (S): N 120.084 120.084 122.185 -2.101 RESID 37 (S): HA 4.543 4.543 4.332 0.211 RESID 37 (S): C 175.073 175.073 175.881 -0.808 RESID 37 (S): CA 61.428 61.428 58.762 2.666 RESID 37 (S): CB 69.228 69.228 63.934 5.293 RESID 37 (S): H 8.427 8.427 8.455 -0.028 RESID 38 (G): N 112.268 112.268 109.890 2.378 RESID 38 (G): C 176.124 176.124 175.999 0.125 RESID 38 (G): CA 49.294 49.294 46.308 2.986 RESID 38 (G): H 9.059 9.059 8.986 0.073 RESID 39 (K): N 121.027 121.027 122.162 -1.135 RESID 39 (K): HA 4.111 4.111 4.036 0.075 RESID 39 (K): C 178.155 178.155 178.844 -0.689 RESID 39 (K): CA 61.553 61.553 59.495 2.058 RESID 39 (K): CB 37.222 37.222 32.380 4.842 RESID 39 (K): H 8.346 8.346 8.181 0.165 RESID 40 (M): N 118.288 118.288 116.204 2.084 RESID 40 (M): HA 4.281 4.281 4.262 0.019 RESID 40 (M): C 177.179 177.179 178.786 -1.607 RESID 40 (M): CA 58.000 58.000 57.852 0.148 RESID 40 (M): CB 36.025 36.025 31.679 4.346 RESID 40 (M): H 7.741 7.741 7.728 0.013 RESID 41 (R): N 119.988 119.988 118.674 1.314 RESID 41 (R): HA 4.061 4.061 4.304 -0.243 RESID 41 (R): C 177.749 177.749 178.294 -0.545 RESID 41 (R): CA 59.536 59.536 58.979 0.557 RESID 41 (R): CB 32.096 32.096 30.313 1.783 RESID 41 (R): H 7.948 7.948 7.500 0.448 RESID 42 (K): N 119.136 119.136 116.601 2.535 RESID 42 (K): HA 4.078 4.078 4.223 -0.145 RESID 42 (K): C 176.430 176.430 177.953 -1.523 RESID 42 (K): CA 58.518 58.518 57.756 0.762 RESID 42 (K): CB 37.089 37.089 32.434 4.655 RESID 42 (K): H 7.895 7.895 7.986 -0.091 RESID 43 (N): N 116.823 116.823 114.812 2.011 RESID 43 (N): HA 4.666 4.666 4.548 0.118 RESID 43 (N): C 174.310 174.310 174.149 0.161 RESID 43 (N): CA 54.942 54.942 53.401 1.541 RESID 43 (N): CB 43.371 43.371 40.772 2.599 RESID 43 (N): H 7.840 7.840 7.718 0.122 RESID 44 (Y): N 118.475 118.475 117.611 0.864 RESID 44 (Y): HA 4.357 4.357 4.581 -0.224 RESID 44 (Y): C 175.072 175.072 174.186 0.886 RESID 44 (Y): CA 59.757 59.757 57.127 2.630 RESID 44 (Y): CB 42.222 42.222 41.044 1.178 RESID 44 (Y): H 7.701 7.701 7.810 -0.109 RESID 45 (I): N 123.061 123.061 121.989 1.072 RESID 45 (I): HA 3.912 3.912 3.987 -0.075 RESID 45 (I): C 174.790 174.790 175.965 -1.175 RESID 45 (I): CA 62.935 62.935 62.561 0.374 RESID 45 (I): CB 40.718 40.718 39.613 1.105 RESID 45 (I): H 7.538 7.538 8.359 -0.821 RESID 46 (R): N 125.163 125.163 123.123 2.040 RESID 46 (R): HA 4.188 4.188 4.222 -0.034 RESID 46 (R): C 174.870 174.870 175.479 -0.609 RESID 46 (R): CA 57.489 57.489 56.350 1.139 RESID 46 (R): CB 35.647 35.647 30.414 5.233 RESID 46 (R): H 8.105 8.105 8.320 -0.216 RESID 47 (I): N 126.439 126.439 125.448 0.991 RESID 47 (I): HA 3.974 3.974 4.140 -0.166 RESID 47 (I): C 173.723 173.723 175.650 -1.927 RESID 47 (I): CA 62.212 62.212 60.483 1.729 RESID 47 (I): CB 42.293 42.293 39.794 2.499 RESID 47 (I): H 8.072 8.072 8.245 -0.173 RESID 48 (L): N 127.845 127.845 123.686 4.159 RESID 48 (L): HA 4.721 4.721 4.410 0.311 RESID 48 (L): C 177.100 177.100 176.856 0.244 RESID 48 (L): CA 55.642 55.642 54.738 0.904 RESID 48 (L): CB 48.008 48.008 42.247 5.761 RESID 48 (L): H 8.662 8.662 8.101 0.561 RESID 49 (T): N 115.775 115.775 115.425 0.350 RESID 49 (T): HA 3.611 3.611 4.080 -0.469 RESID 49 (T): C 175.507 175.507 174.785 0.722 RESID 49 (T): CA 67.651 67.651 63.048 4.603 RESID 49 (T): CB 71.174 71.174 69.234 1.940 RESID 49 (T): H 8.281 8.281 8.170 0.111 RESID 50 (G): N 116.246 116.246 116.182 0.064 RESID 50 (G): C 174.433 174.433 172.790 1.643 RESID 50 (G): CA 46.879 46.879 44.815 2.064 RESID 50 (G): H 9.211 9.211 8.866 0.345 RESID 51 (D): N 121.695 121.695 122.050 -0.355 RESID 51 (D): HA 4.575 4.575 4.657 -0.082 RESID 51 (D): C 175.571 175.571 175.526 0.045 RESID 51 (D): CA 58.451 58.451 53.465 4.987 RESID 51 (D): CB 45.469 45.469 42.807 2.662 RESID 51 (D): H 8.114 8.114 7.649 0.465 RESID 52 (K): N 121.380 121.380 124.869 -3.489 RESID 52 (K): HA 5.094 5.094 4.447 0.647 RESID 52 (K): C 176.630 176.630 175.836 0.794 RESID 52 (K): CA 57.092 57.092 57.203 -0.111 RESID 52 (K): CB 36.907 36.907 32.511 4.396 RESID 52 (K): H 8.504 8.504 8.087 0.417 RESID 53 (V): N 115.067 115.067 119.569 -4.502 RESID 53 (V): HA 5.183 5.183 5.296 -0.113 RESID 53 (V): C 174.865 174.865 174.259 0.606 RESID 53 (V): CA 59.042 59.042 58.348 0.694 RESID 53 (V): CB 38.523 38.523 35.859 2.664 RESID 53 (V): H 8.730 8.730 9.227 -0.497 RESID 54 (R): N 118.772 118.772 121.528 -2.756 RESID 54 (R): HA 4.894 4.894 4.876 0.018 RESID 54 (R): C 175.140 175.140 175.211 -0.071 RESID 54 (R): CA 56.636 56.636 55.191 1.445 RESID 54 (R): CB 37.543 37.543 31.190 6.353 RESID 54 (R): H 8.208 8.208 8.844 -0.636 RESID 55 (V): N 121.560 121.560 126.045 -4.485 RESID 55 (V): HA 4.742 4.742 5.203 -0.461 RESID 55 (V): C 173.816 173.816 174.918 -1.102 RESID 55 (V): CA 60.803 60.803 60.695 0.108 RESID 55 (V): CB 36.721 36.721 33.863 2.858 RESID 55 (V): H 8.961 8.961 8.402 0.559 RESID 56 (E): N 126.127 126.127 125.060 1.067 RESID 56 (E): HA 4.903 4.903 5.407 -0.504 RESID 56 (E): C 176.010 176.010 175.331 0.679 RESID 56 (E): CA 55.767 55.767 53.939 1.828 RESID 56 (E): CB 36.230 36.230 32.748 3.482 RESID 56 (E): H 9.296 9.296 8.298 0.998 RESID 57 (L): N 129.725 129.725 128.879 0.846 RESID 57 (L): HA 4.731 4.731 4.690 0.041 RESID 57 (L): C 175.520 175.520 177.455 -1.935 RESID 57 (L): CA 56.187 56.187 53.855 2.333 RESID 57 (L): CB 46.040 46.040 43.147 2.893 RESID 57 (L): H 9.057 9.057 9.178 -0.121 RESID 58 (T): N 114.373 114.373 115.226 -0.853 RESID 58 (T): HA 4.684 4.684 4.394 0.290 RESID 58 (T): CA 59.837 59.837 60.543 -0.706 RESID 58 (T): CB 71.774 71.774 68.227 3.547 RESID 58 (T): H 8.645 8.645 7.878 0.767 RESID 59 (P): HA 4.116 4.116 4.126 -0.010 RESID 59 (P): C 176.717 176.717 176.716 0.001 RESID 59 (P): CA 67.329 67.329 65.144 2.184 RESID 59 (P): CB 36.396 36.396 31.298 5.098 RESID 60 (Y): N 113.100 113.100 112.822 0.278 RESID 60 (Y): HA 4.433 4.433 4.410 0.023 RESID 60 (Y): C 175.684 175.684 176.413 -0.729 RESID 60 (Y): CA 59.054 59.054 56.197 2.857 RESID 60 (Y): CB 42.345 42.345 37.461 4.884 RESID 60 (Y): H 7.057 7.057 6.863 0.194 RESID 61 (D): N 118.239 118.239 118.875 -0.636 RESID 61 (D): HA 4.707 4.707 4.330 0.377 RESID 61 (D): C 175.155 175.155 175.962 -0.807 RESID 61 (D): CA 57.236 57.236 55.437 1.799 RESID 61 (D): CB 45.118 45.118 39.846 5.272 RESID 61 (D): H 7.349 7.349 8.219 -0.870 RESID 62 (L): N 124.571 124.571 118.276 6.295 RESID 62 (L): HA 4.400 4.400 4.534 -0.134 RESID 62 (L): C 176.534 176.534 177.621 -1.087 RESID 62 (L): CA 57.064 57.064 55.988 1.076 RESID 62 (L): CB 45.466 45.466 41.924 3.542 RESID 62 (L): H 8.713 8.713 8.212 0.501 RESID 63 (S): N 113.199 113.199 112.814 0.385 RESID 63 (S): HA 4.672 4.672 4.594 0.078 RESID 63 (S): C 174.199 174.199 173.339 0.860 RESID 63 (S): CA 60.593 60.593 57.855 2.738 RESID 63 (S): CB 69.233 69.233 64.198 5.035 RESID 63 (S): H 8.515 8.515 8.424 0.091 RESID 64 (K): N 122.388 122.388 119.752 2.636 RESID 64 (K): HA 5.463 5.463 5.300 0.163 RESID 64 (K): C 174.870 174.870 175.506 -0.636 RESID 64 (K): CA 55.588 55.588 54.655 0.933 RESID 64 (K): CB 41.159 41.159 36.467 4.692 RESID 64 (K): H 7.646 7.646 7.769 -0.123 RESID 65 (G): N 103.185 103.185 108.252 -5.067 RESID 65 (G): C 171.434 171.434 172.349 -0.915 RESID 65 (G): CA 48.285 48.285 45.176 3.109 RESID 65 (G): H 7.803 7.803 8.982 -1.179 RESID 66 (R): N 118.652 118.652 117.357 1.295 RESID 66 (R): HA 4.966 4.966 4.813 0.153 RESID 66 (R): C 175.315 175.315 174.314 1.001 RESID 66 (R): CA 54.935 54.935 54.603 0.332 RESID 66 (R): CB 37.020 37.020 33.785 3.235 RESID 66 (R): H 8.468 8.468 8.258 0.210 RESID 67 (I): N 125.685 125.685 121.711 3.974 RESID 67 (I): HA 4.523 4.523 4.850 -0.327 RESID 67 (I): C 175.888 175.888 175.342 0.546 RESID 67 (I): CA 64.978 64.978 60.616 4.362 RESID 67 (I): CB 43.673 43.673 40.721 2.952 RESID 67 (I): H 9.078 9.078 8.028 1.050 RESID 68 (T): N 117.575 117.575 118.296 -0.721 RESID 68 (T): HA 4.485 4.485 4.561 -0.076 RESID 68 (T): C 174.989 174.989 173.458 1.531 RESID 68 (T): CA 64.174 64.174 61.585 2.589 RESID 68 (T): CB 72.920 72.920 69.536 3.384 RESID 68 (T): H 8.649 8.649 8.332 0.317 RESID 69 (Y): N 122.143 122.143 121.417 0.726 RESID 69 (Y): HA 4.591 4.591 4.341 0.250 RESID 69 (Y): C 172.880 172.880 173.148 -0.268 RESID 69 (Y): CA 62.804 62.804 58.969 3.835 RESID 69 (Y): CB 45.410 45.410 39.098 6.312 RESID 69 (Y): H 7.538 7.538 8.102 -0.564 RESID 70 (R): N 126.202 126.202 124.486 1.716 RESID 70 (R): HA 4.616 4.616 5.179 -0.563 RESID 70 (R): C 173.644 173.644 173.570 0.074 RESID 70 (R): CA 57.871 57.871 54.174 3.697 RESID 70 (R): CB 36.386 36.386 34.363 2.023 RESID 70 (R): H 7.716 7.716 7.489 0.227 RESID 71 (A): N 128.442 128.442 122.715 5.727 RESID 71 (A): HA 4.096 4.096 4.658 -0.562 RESID 71 (A): C 176.753 176.753 175.561 1.192 RESID 71 (A): CA 55.266 55.266 50.386 4.880 RESID 71 (A): CB 21.211 21.211 21.723 -0.512 RESID 71 (A): H 8.456 8.456 8.830 -0.374 N HA C CA CB H RESID 3 (K): 1.997 0.117 -0.095 2.496 4.813 0.432 RESID 4 (E): 3.653 -0.190 1.585 4.509 2.663 0.384 RESID 5 (D): 0.553 -0.213 -0.226 4.014 3.946 0.023 RESID 6 (S): 0.437 0.299 -0.222 3.635 4.828 -0.441 RESID 7 (F): -0.833 0.150 -0.290 0.576 1.099 0.453 RESID 8 (E): -6.029 0.301 0.729 0.889 5.881 0.320 RESID 9 (M): -3.224 0.116 0.161 2.896 5.838 -0.057 RESID 10 (E): -1.665 0.035 -0.492 0.312 4.786 0.205 RESID 11 (G): -1.792 ----- -1.016 2.949 ----- -0.067 RESID 12 (T): 0.889 0.004 0.385 3.451 2.948 0.124 RESID 13 (V): 3.067 -0.536 1.927 6.072 4.465 0.850 RESID 14 (V): -0.731 -0.158 0.690 3.413 5.460 1.165 RESID 15 (D): -6.203 0.302 0.752 2.019 2.908 -0.396 RESID 16 (T): -3.255 -0.360 -1.028 2.637 4.374 0.253 RESID 17 (L): -3.804 -0.089 ----- 1.441 1.148 -0.108 RESID 18 (P): ----- -0.268 -0.164 2.579 4.696 ----- RESID 19 (N): -1.668 -0.140 0.807 3.201 4.485 -0.031 RESID 20 (T): 2.895 0.093 -0.325 2.471 2.986 0.234 RESID 21 (M): -1.395 0.483 1.830 -0.124 0.872 -0.567 RESID 22 (F): 0.380 -0.137 1.105 2.088 5.119 0.008 RESID 23 (R): 1.120 0.370 1.107 0.550 3.382 0.447 RESID 24 (V): -0.010 -0.162 -1.246 2.087 5.887 0.086 RESID 25 (E): 0.637 0.047 0.521 0.447 4.098 -0.114 RESID 26 (L): 3.534 0.084 2.281 3.037 5.027 0.595 RESID 27 (E): -1.091 0.219 -0.599 1.900 5.457 0.205 RESID 28 (N): -3.025 0.045 1.155 1.914 4.482 -0.796 RESID 29 (G): 3.164 ----- 0.417 2.454 ----- 0.470 RESID 30 (H): -0.549 -0.317 -0.061 3.684 0.596 -0.814 RESID 31 (V): 2.894 0.560 2.067 1.607 0.510 0.123 RESID 32 (V): -4.329 0.312 0.903 -0.791 3.291 -0.226 RESID 33 (T): 0.979 -0.018 1.155 3.686 2.066 0.057 RESID 34 (A): 0.868 0.091 0.784 3.843 2.158 0.888 RESID 35 (H): -0.948 0.336 1.163 1.577 2.881 -0.907 RESID 36 (I): -6.341 0.405 0.835 3.741 0.892 1.162 RESID 37 (S): -2.101 0.211 -0.808 2.666 5.293 -0.028 RESID 38 (G): 2.378 ----- 0.125 2.986 ----- 0.073 RESID 39 (K): -1.135 0.075 -0.689 2.058 4.842 0.165 RESID 40 (M): 2.084 0.019 -1.607 0.148 4.346 0.013 RESID 41 (R): 1.314 -0.243 -0.545 0.557 1.783 0.448 RESID 42 (K): 2.535 -0.145 -1.523 0.762 4.655 -0.091 RESID 43 (N): 2.011 0.118 0.161 1.541 2.599 0.122 RESID 44 (Y): 0.864 -0.224 0.886 2.630 1.178 -0.109 RESID 45 (I): 1.072 -0.075 -1.175 0.374 1.105 -0.821 RESID 46 (R): 2.040 -0.034 -0.609 1.139 5.233 -0.216 RESID 47 (I): 0.991 -0.166 -1.927 1.729 2.499 -0.173 RESID 48 (L): 4.159 0.311 0.244 0.904 5.761 0.561 RESID 49 (T): 0.350 -0.469 0.722 4.603 1.940 0.111 RESID 50 (G): 0.064 ----- 1.643 2.064 ----- 0.345 RESID 51 (D): -0.355 -0.082 0.045 4.987 2.662 0.465 RESID 52 (K): -3.489 0.647 0.794 -0.111 4.396 0.417 RESID 53 (V): -4.502 -0.113 0.606 0.694 2.664 -0.497 RESID 54 (R): -2.756 0.018 -0.071 1.445 6.353 -0.636 RESID 55 (V): -4.485 -0.461 -1.102 0.108 2.858 0.559 RESID 56 (E): 1.067 -0.504 0.679 1.828 3.482 0.998 RESID 57 (L): 0.846 0.041 -1.935 2.333 2.893 -0.121 RESID 58 (T): -0.853 0.290 ----- -0.706 3.547 0.767 RESID 59 (P): ----- -0.010 0.001 2.184 5.098 ----- RESID 60 (Y): 0.278 0.023 -0.729 2.857 4.884 0.194 RESID 61 (D): -0.636 0.377 -0.807 1.799 5.272 -0.870 RESID 62 (L): 6.295 -0.134 -1.087 1.076 3.542 0.501 RESID 63 (S): 0.385 0.078 0.860 2.738 5.035 0.091 RESID 64 (K): 2.636 0.163 -0.636 0.933 4.692 -0.123 RESID 65 (G): -5.067 ----- -0.915 3.109 ----- -1.179 RESID 66 (R): 1.295 0.153 1.001 0.332 3.235 0.210 RESID 67 (I): 3.974 -0.327 0.546 4.362 2.952 1.050 RESID 68 (T): -0.721 -0.076 1.531 2.589 3.384 0.317 RESID 69 (Y): 0.726 0.250 -0.268 3.835 6.312 -0.564 RESID 70 (R): 1.716 -0.563 0.074 3.697 2.023 0.227 RESID 71 (A): 5.727 -0.562 1.192 4.880 -0.512 -0.374 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 68 Average Difference: -0.011 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 75 Average Difference: 0.004 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 68 Average Difference: -0.177 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 2.643 ppm Count: 70 Average Difference: -2.201 +/- 1.473 ppm DATA CS_STAT_INFO CB RMS: 3.953 ppm Count: 65 Average Difference: -3.605 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 68 Average Difference: -0.094 +/- 0.506 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 118.727 -2.383 RESID 2 (S): HA 4.543 4.543 4.650 -0.107 RESID 2 (S): C 174.500 174.500 174.882 -0.382 RESID 2 (S): CA 61.592 61.592 58.694 2.898 RESID 2 (S): CB 68.657 68.657 63.807 4.850 RESID 2 (S): H 8.756 8.756 8.285 0.471 RESID 3 (K): N 123.531 123.531 124.109 -0.578 RESID 3 (K): HA 4.325 4.325 4.454 -0.129 RESID 3 (K): C 176.570 176.570 176.987 -0.417 RESID 3 (K): CA 59.818 59.818 56.301 3.517 RESID 3 (K): CB 37.493 37.493 32.377 5.116 RESID 3 (K): H 8.582 8.582 8.654 -0.072 RESID 4 (E): N 121.085 121.085 120.546 0.539 RESID 4 (E): HA 4.342 4.342 4.298 0.044 RESID 4 (E): C 176.071 176.071 175.628 0.443 RESID 4 (E): CA 59.923 59.923 56.502 3.421 RESID 4 (E): CB 34.420 34.420 30.731 3.689 RESID 4 (E): H 8.488 8.488 7.971 0.517 RESID 5 (D): N 120.965 120.965 119.983 0.982 RESID 5 (D): HA 4.654 4.654 4.661 -0.007 RESID 5 (D): C 175.760 175.760 176.857 -1.097 RESID 5 (D): CA 57.262 57.262 53.804 3.458 RESID 5 (D): CB 45.605 45.605 40.861 4.744 RESID 5 (D): H 8.235 8.235 8.546 -0.311 RESID 6 (S): N 114.678 114.678 116.372 -1.694 RESID 6 (S): HA 4.783 4.783 4.422 0.361 RESID 6 (S): C 173.417 173.417 174.002 -0.585 RESID 6 (S): CA 62.802 62.802 58.827 3.975 RESID 6 (S): CB 69.115 69.115 64.235 4.880 RESID 6 (S): H 8.018 8.018 8.158 -0.140 RESID 7 (F): N 119.686 119.686 120.245 -0.559 RESID 7 (F): HA 4.861 4.861 4.704 0.157 RESID 7 (F): C 173.245 173.245 173.475 -0.230 RESID 7 (F): CA 58.422 58.422 57.985 0.437 RESID 7 (F): CB 44.730 44.730 43.232 1.498 RESID 7 (F): H 8.612 8.612 8.200 0.412 RESID 8 (E): N 119.627 119.627 128.394 -8.767 RESID 8 (E): HA 5.395 5.395 4.761 0.634 RESID 8 (E): C 176.059 176.059 174.761 1.298 RESID 8 (E): CA 56.352 56.352 55.175 1.177 RESID 8 (E): CB 37.409 37.409 31.644 5.765 RESID 8 (E): H 8.362 8.362 7.858 0.504 RESID 9 (M): N 121.547 121.547 125.544 -3.997 RESID 9 (M): HA 4.796 4.796 4.701 0.095 RESID 9 (M): C 174.247 174.247 173.909 0.338 RESID 9 (M): CA 57.733 57.733 54.477 3.256 RESID 9 (M): CB 42.776 42.776 36.940 5.836 RESID 9 (M): H 8.895 8.895 8.530 0.365 RESID 10 (E): N 122.112 122.112 124.332 -2.220 RESID 10 (E): HA 4.988 4.988 5.100 -0.112 RESID 10 (E): C 176.016 176.016 176.608 -0.592 RESID 10 (E): CA 56.685 56.685 56.185 0.500 RESID 10 (E): CB 35.792 35.792 30.826 4.965 RESID 10 (E): H 8.820 8.820 8.675 0.145 RESID 11 (G): N 106.766 106.766 109.873 -3.107 RESID 11 (G): C 171.420 171.420 172.568 -1.148 RESID 11 (G): CA 48.108 48.108 44.923 3.185 RESID 11 (G): H 8.771 8.771 8.923 -0.152 RESID 12 (T): N 116.018 116.018 115.131 0.887 RESID 12 (T): HA 5.118 5.118 5.147 -0.029 RESID 12 (T): C 174.240 174.240 173.599 0.641 RESID 12 (T): CA 64.101 64.101 60.610 3.491 RESID 12 (T): CB 74.309 74.309 71.615 2.694 RESID 12 (T): H 8.434 8.434 8.011 0.423 RESID 13 (V): N 127.555 127.555 125.444 2.111 RESID 13 (V): HA 4.019 4.019 4.493 -0.474 RESID 13 (V): C 176.464 176.464 174.370 2.094 RESID 13 (V): CA 67.667 67.667 61.798 5.869 RESID 13 (V): CB 36.001 36.001 32.289 3.712 RESID 13 (V): H 9.177 9.177 8.280 0.897 RESID 14 (V): N 124.300 124.300 125.398 -1.098 RESID 14 (V): HA 4.659 4.659 4.292 0.367 RESID 14 (V): C 175.424 175.424 174.252 1.172 RESID 14 (V): CA 64.017 64.017 61.559 2.458 RESID 14 (V): CB 37.769 37.769 32.199 5.570 RESID 14 (V): H 9.240 9.240 8.090 1.150 RESID 15 (D): N 117.873 117.873 122.303 -4.430 RESID 15 (D): HA 5.000 5.000 4.733 0.267 RESID 15 (D): C 175.239 175.239 174.785 0.454 RESID 15 (D): CA 56.485 56.485 54.254 2.231 RESID 15 (D): CB 47.198 47.198 44.664 2.534 RESID 15 (D): H 7.912 7.912 8.197 -0.285 RESID 16 (T): N 115.850 115.850 114.725 1.125 RESID 16 (T): HA 4.415 4.415 4.716 -0.301 RESID 16 (T): C 172.752 172.752 173.716 -0.964 RESID 16 (T): CA 64.002 64.002 61.128 2.874 RESID 16 (T): CB 73.042 73.042 69.900 3.142 RESID 16 (T): H 8.666 8.666 8.373 0.293 RESID 17 (L): N 124.937 124.937 125.806 -0.869 RESID 17 (L): HA 4.697 4.697 4.855 -0.158 RESID 17 (L): CA 53.254 53.254 51.811 1.443 RESID 17 (L): CB 43.502 43.502 42.455 1.047 RESID 17 (L): H 7.894 7.894 8.202 -0.308 RESID 18 (P): HA 4.372 4.372 4.602 -0.230 RESID 18 (P): C 175.846 175.846 176.366 -0.520 RESID 18 (P): CA 65.227 65.227 62.215 3.013 RESID 18 (P): CB 36.953 36.953 32.660 4.293 RESID 19 (N): N 114.919 114.919 117.605 -2.686 RESID 19 (N): HA 4.345 4.345 4.395 -0.050 RESID 19 (N): C 175.137 175.137 173.998 1.139 RESID 19 (N): CA 56.781 56.781 53.642 3.139 RESID 19 (N): CB 41.332 41.332 38.388 2.944 RESID 19 (N): H 8.714 8.714 8.756 -0.042 RESID 20 (T): N 110.616 110.616 110.560 0.056 RESID 20 (T): HA 3.881 3.881 3.926 -0.045 RESID 20 (T): C 172.384 172.384 172.862 -0.478 RESID 20 (T): CA 65.985 65.985 63.508 2.477 RESID 20 (T): CB 70.012 70.012 67.690 2.322 RESID 20 (T): H 8.579 8.579 8.232 0.347 RESID 21 (M): N 115.910 115.910 115.371 0.539 RESID 21 (M): HA 5.074 5.074 4.660 0.414 RESID 21 (M): C 175.080 175.080 173.358 1.722 RESID 21 (M): CA 54.347 54.347 54.075 0.272 RESID 21 (M): CB 38.359 38.359 36.116 2.243 RESID 21 (M): H 6.314 6.314 7.229 -0.915 RESID 22 (F): N 115.989 115.989 117.620 -1.631 RESID 22 (F): HA 4.997 4.997 4.992 0.005 RESID 22 (F): C 174.953 174.953 173.844 1.109 RESID 22 (F): CA 59.491 59.491 57.033 2.458 RESID 22 (F): CB 48.216 48.216 43.886 4.330 RESID 22 (F): H 8.744 8.744 9.254 -0.510 RESID 23 (R): N 122.523 122.523 121.452 1.071 RESID 23 (R): HA 5.236 5.236 5.086 0.150 RESID 23 (R): C 175.828 175.828 174.590 1.238 RESID 23 (R): CA 56.069 56.069 54.877 1.192 RESID 23 (R): CB 35.838 35.838 33.522 2.316 RESID 23 (R): H 8.661 8.661 8.610 0.051 RESID 24 (V): N 126.448 126.448 120.922 5.526 RESID 24 (V): HA 4.684 4.684 5.134 -0.450 RESID 24 (V): C 173.637 173.637 175.128 -1.491 RESID 24 (V): CA 62.771 62.771 59.691 3.080 RESID 24 (V): CB 39.529 39.529 34.251 5.278 RESID 24 (V): H 9.342 9.342 8.811 0.531 RESID 25 (E): N 128.611 128.611 122.822 5.789 RESID 25 (E): HA 4.713 4.713 4.763 -0.050 RESID 25 (E): C 176.160 176.160 175.861 0.299 RESID 25 (E): CA 56.381 56.381 55.538 0.843 RESID 25 (E): CB 35.171 35.171 31.095 4.076 RESID 25 (E): H 9.125 9.125 9.147 -0.022 RESID 26 (L): N 129.185 129.185 125.328 3.857 RESID 26 (L): HA 4.829 4.829 4.701 0.128 RESID 26 (L): C 179.291 179.291 177.343 1.948 RESID 26 (L): CA 57.138 57.138 54.041 3.097 RESID 26 (L): CB 47.294 47.294 41.830 5.464 RESID 26 (L): H 9.305 9.305 8.746 0.559 RESID 27 (E): N 119.943 119.943 120.869 -0.926 RESID 27 (E): HA 4.138 4.138 3.995 0.143 RESID 27 (E): C 175.981 175.981 176.996 -1.015 RESID 27 (E): CA 60.345 60.345 58.730 1.615 RESID 27 (E): CB 34.022 34.022 28.324 5.698 RESID 27 (E): H 8.624 8.624 8.685 -0.061 RESID 28 (N): N 114.077 114.077 117.167 -3.090 RESID 28 (N): HA 4.636 4.636 4.621 0.015 RESID 28 (N): C 176.489 176.489 175.451 1.038 RESID 28 (N): CA 55.309 55.309 53.478 1.831 RESID 28 (N): CB 42.187 42.187 37.673 4.514 RESID 28 (N): H 7.268 7.268 8.150 -0.882 RESID 29 (G): N 108.202 108.202 104.639 3.563 RESID 29 (G): C 174.446 174.446 174.009 0.437 RESID 29 (G): CA 47.322 47.322 44.977 2.345 RESID 29 (G): H 8.367 8.367 7.928 0.439 RESID 30 (H): N 119.105 119.105 119.959 -0.854 RESID 30 (H): HA 4.715 4.715 4.975 -0.260 RESID 30 (H): C 173.468 173.468 173.447 0.021 RESID 30 (H): CA 58.053 58.053 55.143 2.910 RESID 30 (H): CB 33.709 33.709 33.445 0.264 RESID 30 (H): H 7.954 7.954 8.772 -0.818 RESID 31 (V): N 124.046 124.046 122.215 1.831 RESID 31 (V): HA 5.051 5.051 4.472 0.579 RESID 31 (V): C 176.209 176.209 173.979 2.230 RESID 31 (V): CA 62.570 62.570 61.303 1.268 RESID 31 (V): CB 35.054 35.054 34.455 0.599 RESID 31 (V): H 8.601 8.601 8.461 0.140 RESID 32 (V): N 120.179 120.179 123.693 -3.514 RESID 32 (V): HA 4.786 4.786 4.573 0.213 RESID 32 (V): C 175.124 175.124 174.420 0.704 RESID 32 (V): CA 59.863 59.863 60.132 -0.269 RESID 32 (V): CB 39.829 39.829 36.138 3.691 RESID 32 (V): H 8.966 8.966 8.984 -0.018 RESID 33 (T): N 118.645 118.645 117.607 1.038 RESID 33 (T): HA 5.061 5.061 4.871 0.190 RESID 33 (T): C 174.171 174.171 172.711 1.460 RESID 33 (T): CA 65.278 65.278 61.884 3.394 RESID 33 (T): CB 72.059 72.059 70.006 2.053 RESID 33 (T): H 8.235 8.235 8.150 0.085 RESID 34 (A): N 129.128 129.128 128.229 0.899 RESID 34 (A): HA 5.572 5.572 5.507 0.065 RESID 34 (A): C 175.686 175.686 174.764 0.922 RESID 34 (A): CA 53.056 53.056 49.767 3.289 RESID 34 (A): CB 25.034 25.034 22.606 2.428 RESID 34 (A): H 9.777 9.777 9.269 0.508 RESID 35 (H): N 116.059 116.059 115.084 0.975 RESID 35 (H): HA 5.511 5.511 5.073 0.438 RESID 35 (H): C 174.302 174.302 173.795 0.507 RESID 35 (H): CA 57.051 57.051 54.532 2.519 RESID 35 (H): CB 36.686 36.686 34.038 2.648 RESID 35 (H): H 7.712 7.712 8.674 -0.962 RESID 36 (I): N 119.551 119.551 121.289 -1.738 RESID 36 (I): HA 4.509 4.509 4.238 0.271 RESID 36 (I): C 175.686 175.686 175.671 0.015 RESID 36 (I): CA 62.671 62.671 60.773 1.898 RESID 36 (I): CB 41.175 41.175 38.593 2.582 RESID 36 (I): H 9.509 9.509 8.749 0.760 RESID 37 (S): N 120.084 120.084 124.502 -4.418 RESID 37 (S): HA 4.543 4.543 4.529 0.014 RESID 37 (S): C 175.073 175.073 176.370 -1.297 RESID 37 (S): CA 61.428 61.428 59.072 2.356 RESID 37 (S): CB 69.228 69.228 64.177 5.051 RESID 37 (S): H 8.427 8.427 8.460 -0.033 RESID 38 (G): N 112.268 112.268 108.433 3.835 RESID 38 (G): C 176.124 176.124 175.560 0.564 RESID 38 (G): CA 49.294 49.294 46.260 3.034 RESID 38 (G): H 9.059 9.059 8.842 0.217 RESID 39 (K): N 121.027 121.027 120.289 0.738 RESID 39 (K): HA 4.111 4.111 3.929 0.182 RESID 39 (K): C 178.155 178.155 178.512 -0.357 RESID 39 (K): CA 61.553 61.553 59.311 2.242 RESID 39 (K): CB 37.222 37.222 31.883 5.339 RESID 39 (K): H 8.346 8.346 8.213 0.133 RESID 40 (M): N 118.288 118.288 115.916 2.372 RESID 40 (M): HA 4.281 4.281 4.281 0.000 RESID 40 (M): C 177.179 177.179 177.539 -0.360 RESID 40 (M): CA 58.000 58.000 57.981 0.019 RESID 40 (M): CB 36.025 36.025 32.199 3.826 RESID 40 (M): H 7.741 7.741 7.507 0.234 RESID 41 (R): N 119.988 119.988 119.306 0.682 RESID 41 (R): HA 4.061 4.061 3.975 0.086 RESID 41 (R): C 177.749 177.749 179.213 -1.464 RESID 41 (R): CA 59.536 59.536 58.803 0.733 RESID 41 (R): CB 32.096 32.096 30.221 1.875 RESID 41 (R): H 7.948 7.948 7.825 0.123 RESID 42 (K): N 119.136 119.136 119.877 -0.741 RESID 42 (K): HA 4.078 4.078 4.133 -0.055 RESID 42 (K): C 176.430 176.430 178.099 -1.669 RESID 42 (K): CA 58.518 58.518 58.751 -0.232 RESID 42 (K): CB 37.089 37.089 32.359 4.730 RESID 42 (K): H 7.895 7.895 7.768 0.127 RESID 43 (N): N 116.823 116.823 116.320 0.503 RESID 43 (N): HA 4.666 4.666 4.878 -0.212 RESID 43 (N): C 174.310 174.310 173.803 0.507 RESID 43 (N): CA 54.942 54.942 53.059 1.883 RESID 43 (N): CB 43.371 43.371 38.831 4.540 RESID 43 (N): H 7.840 7.840 7.589 0.251 RESID 44 (Y): N 118.475 118.475 117.245 1.230 RESID 44 (Y): HA 4.357 4.357 4.159 0.199 RESID 44 (Y): C 175.072 175.072 174.505 0.567 RESID 44 (Y): CA 59.757 59.757 58.439 1.318 RESID 44 (Y): CB 42.222 42.222 38.278 3.944 RESID 44 (Y): H 7.701 7.701 7.577 0.124 RESID 45 (I): N 123.061 123.061 126.248 -3.187 RESID 45 (I): HA 3.912 3.912 3.944 -0.032 RESID 45 (I): C 174.790 174.790 174.826 -0.036 RESID 45 (I): CA 62.935 62.935 62.639 0.296 RESID 45 (I): CB 40.718 40.718 37.567 3.151 RESID 45 (I): H 7.538 7.538 8.201 -0.663 RESID 46 (R): N 125.163 125.163 127.229 -2.066 RESID 46 (R): HA 4.188 4.188 4.512 -0.324 RESID 46 (R): C 174.870 174.870 174.246 0.624 RESID 46 (R): CA 57.489 57.489 55.142 2.347 RESID 46 (R): CB 35.647 35.647 32.780 2.867 RESID 46 (R): H 8.105 8.105 8.166 -0.061 RESID 47 (I): N 126.439 126.439 122.036 4.403 RESID 47 (I): HA 3.974 3.974 4.265 -0.291 RESID 47 (I): C 173.723 173.723 175.258 -1.535 RESID 47 (I): CA 62.212 62.212 60.261 1.951 RESID 47 (I): CB 42.293 42.293 39.132 3.161 RESID 47 (I): H 8.072 8.072 8.272 -0.200 RESID 48 (L): N 127.845 127.845 128.651 -0.806 RESID 48 (L): HA 4.721 4.721 4.585 0.136 RESID 48 (L): C 177.100 177.100 175.667 1.433 RESID 48 (L): CA 55.642 55.642 54.472 1.170 RESID 48 (L): CB 48.008 48.008 44.061 3.947 RESID 48 (L): H 8.662 8.662 8.369 0.293 RESID 49 (T): N 115.775 115.775 120.305 -4.530 RESID 49 (T): HA 3.611 3.611 4.249 -0.638 RESID 49 (T): C 175.507 175.507 175.003 0.504 RESID 49 (T): CA 67.651 67.651 63.497 4.154 RESID 49 (T): CB 71.174 71.174 68.890 2.284 RESID 49 (T): H 8.281 8.281 8.315 -0.034 RESID 50 (G): N 116.246 116.246 116.147 0.099 RESID 50 (G): C 174.433 174.433 172.721 1.712 RESID 50 (G): CA 46.879 46.879 44.988 1.891 RESID 50 (G): H 9.211 9.211 8.943 0.268 RESID 51 (D): N 121.695 121.695 120.798 0.897 RESID 51 (D): HA 4.575 4.575 4.649 -0.074 RESID 51 (D): C 175.571 175.571 175.517 0.054 RESID 51 (D): CA 58.451 58.451 52.714 5.737 RESID 51 (D): CB 45.469 45.469 43.375 2.094 RESID 51 (D): H 8.114 8.114 8.002 0.112 RESID 52 (K): N 121.380 121.380 125.235 -3.855 RESID 52 (K): HA 5.094 5.094 4.551 0.543 RESID 52 (K): C 176.630 176.630 176.397 0.233 RESID 52 (K): CA 57.092 57.092 56.827 0.265 RESID 52 (K): CB 36.907 36.907 32.390 4.517 RESID 52 (K): H 8.504 8.504 7.943 0.561 RESID 53 (V): N 115.067 115.067 118.731 -3.664 RESID 53 (V): HA 5.183 5.183 5.233 -0.050 RESID 53 (V): C 174.865 174.865 174.445 0.420 RESID 53 (V): CA 59.042 59.042 58.277 0.765 RESID 53 (V): CB 38.523 38.523 36.104 2.419 RESID 53 (V): H 8.730 8.730 9.072 -0.342 RESID 54 (R): N 118.772 118.772 122.037 -3.265 RESID 54 (R): HA 4.894 4.894 4.582 0.312 RESID 54 (R): C 175.140 175.140 175.076 0.064 RESID 54 (R): CA 56.636 56.636 55.365 1.271 RESID 54 (R): CB 37.543 37.543 31.551 5.992 RESID 54 (R): H 8.208 8.208 8.778 -0.570 RESID 55 (V): N 121.560 121.560 127.164 -5.604 RESID 55 (V): HA 4.742 4.742 5.094 -0.352 RESID 55 (V): C 173.816 173.816 174.956 -1.140 RESID 55 (V): CA 60.803 60.803 60.921 -0.118 RESID 55 (V): CB 36.721 36.721 33.512 3.209 RESID 55 (V): H 8.961 8.961 8.713 0.248 RESID 56 (E): N 126.127 126.127 126.802 -0.675 RESID 56 (E): HA 4.903 4.903 5.163 -0.260 RESID 56 (E): C 176.010 176.010 175.774 0.236 RESID 56 (E): CA 55.767 55.767 54.054 1.713 RESID 56 (E): CB 36.230 36.230 32.036 4.194 RESID 56 (E): H 9.296 9.296 8.280 1.016 RESID 57 (L): N 129.725 129.725 127.493 2.232 RESID 57 (L): HA 4.731 4.731 5.041 -0.310 RESID 57 (L): C 175.520 175.520 176.982 -1.462 RESID 57 (L): CA 56.187 56.187 54.216 1.971 RESID 57 (L): CB 46.040 46.040 43.643 2.397 RESID 57 (L): H 9.057 9.057 8.848 0.209 RESID 58 (T): N 114.373 114.373 111.879 2.494 RESID 58 (T): HA 4.684 4.684 4.960 -0.276 RESID 58 (T): CA 59.837 59.837 58.852 0.985 RESID 58 (T): CB 71.774 71.774 69.978 1.796 RESID 58 (T): H 8.645 8.645 8.053 0.592 RESID 59 (P): HA 4.116 4.116 4.327 -0.211 RESID 59 (P): C 176.717 176.717 177.144 -0.427 RESID 59 (P): CA 67.329 67.329 64.621 2.708 RESID 59 (P): CB 36.396 36.396 31.562 4.834 RESID 60 (Y): N 113.100 113.100 117.190 -4.090 RESID 60 (Y): HA 4.433 4.433 4.436 -0.003 RESID 60 (Y): C 175.684 175.684 175.491 0.193 RESID 60 (Y): CA 59.054 59.054 59.770 -0.716 RESID 60 (Y): CB 42.345 42.345 38.940 3.405 RESID 60 (Y): H 7.057 7.057 8.022 -0.965 RESID 61 (D): N 118.239 118.239 117.313 0.926 RESID 61 (D): HA 4.707 4.707 4.786 -0.079 RESID 61 (D): C 175.155 175.155 175.527 -0.372 RESID 61 (D): CA 57.236 57.236 54.493 2.743 RESID 61 (D): CB 45.118 45.118 40.817 4.301 RESID 61 (D): H 7.349 7.349 7.821 -0.472 RESID 62 (L): N 124.571 124.571 122.023 2.548 RESID 62 (L): HA 4.400 4.400 4.149 0.251 RESID 62 (L): C 176.534 176.534 178.526 -1.992 RESID 62 (L): CA 57.064 57.064 57.253 -0.189 RESID 62 (L): CB 45.466 45.466 42.188 3.278 RESID 62 (L): H 8.713 8.713 8.537 0.176 RESID 63 (S): N 113.199 113.199 112.554 0.645 RESID 63 (S): HA 4.672 4.672 4.164 0.508 RESID 63 (S): C 174.199 174.199 174.153 0.046 RESID 63 (S): CA 60.593 60.593 59.907 0.686 RESID 63 (S): CB 69.233 69.233 62.729 6.504 RESID 63 (S): H 8.515 8.515 8.397 0.118 RESID 64 (K): N 122.388 122.388 118.994 3.394 RESID 64 (K): HA 5.463 5.463 5.261 0.202 RESID 64 (K): C 174.870 174.870 175.146 -0.276 RESID 64 (K): CA 55.588 55.588 55.262 0.326 RESID 64 (K): CB 41.159 41.159 36.844 4.315 RESID 64 (K): H 7.646 7.646 7.666 -0.020 RESID 65 (G): N 103.185 103.185 108.850 -5.665 RESID 65 (G): C 171.434 171.434 172.026 -0.592 RESID 65 (G): CA 48.285 48.285 45.416 2.869 RESID 65 (G): H 7.803 7.803 8.941 -1.138 RESID 66 (R): N 118.652 118.652 117.262 1.390 RESID 66 (R): HA 4.966 4.966 4.887 0.079 RESID 66 (R): C 175.315 175.315 174.493 0.822 RESID 66 (R): CA 54.935 54.935 54.550 0.385 RESID 66 (R): CB 37.020 37.020 33.642 3.378 RESID 66 (R): H 8.468 8.468 8.069 0.399 RESID 67 (I): N 125.685 125.685 121.373 4.312 RESID 67 (I): HA 4.523 4.523 4.941 -0.418 RESID 67 (I): C 175.888 175.888 175.531 0.357 RESID 67 (I): CA 64.978 64.978 60.677 4.301 RESID 67 (I): CB 43.673 43.673 40.679 2.994 RESID 67 (I): H 9.078 9.078 8.204 0.874 RESID 68 (T): N 117.575 117.575 120.171 -2.596 RESID 68 (T): HA 4.485 4.485 4.511 -0.026 RESID 68 (T): C 174.989 174.989 173.041 1.948 RESID 68 (T): CA 64.174 64.174 61.559 2.615 RESID 68 (T): CB 72.920 72.920 69.950 2.970 RESID 68 (T): H 8.649 8.649 8.410 0.239 RESID 69 (Y): N 122.143 122.143 122.518 -0.375 RESID 69 (Y): HA 4.591 4.591 4.350 0.241 RESID 69 (Y): C 172.880 172.880 173.051 -0.171 RESID 69 (Y): CA 62.804 62.804 58.232 4.572 RESID 69 (Y): CB 45.410 45.410 39.646 5.764 RESID 69 (Y): H 7.538 7.538 8.188 -0.650 RESID 70 (R): N 126.202 126.202 123.386 2.816 RESID 70 (R): HA 4.616 4.616 5.048 -0.432 RESID 70 (R): C 173.644 173.644 173.130 0.514 RESID 70 (R): CA 57.871 57.871 54.413 3.458 RESID 70 (R): CB 36.386 36.386 34.043 2.343 RESID 70 (R): H 7.716 7.716 7.701 0.015 RESID 71 (A): N 128.442 128.442 122.920 5.522 RESID 71 (A): HA 4.096 4.096 4.616 -0.520 RESID 71 (A): C 176.753 176.753 175.732 1.021 RESID 71 (A): CA 55.266 55.266 50.454 4.812 RESID 71 (A): CB 21.211 21.211 22.295 -1.084 RESID 71 (A): H 8.456 8.456 8.721 -0.265 N HA C CA CB H RESID 3 (K): -0.578 -0.129 -0.417 3.517 5.116 -0.072 RESID 4 (E): 0.539 0.044 0.443 3.421 3.689 0.517 RESID 5 (D): 0.982 -0.007 -1.097 3.458 4.744 -0.311 RESID 6 (S): -1.694 0.361 -0.585 3.975 4.880 -0.140 RESID 7 (F): -0.559 0.157 -0.230 0.437 1.498 0.412 RESID 8 (E): -8.767 0.634 1.298 1.177 5.765 0.504 RESID 9 (M): -3.997 0.095 0.338 3.256 5.836 0.365 RESID 10 (E): -2.220 -0.112 -0.592 0.500 4.965 0.145 RESID 11 (G): -3.107 ----- -1.148 3.185 ----- -0.152 RESID 12 (T): 0.887 -0.029 0.641 3.491 2.694 0.423 RESID 13 (V): 2.111 -0.474 2.094 5.869 3.712 0.897 RESID 14 (V): -1.098 0.367 1.172 2.458 5.570 1.150 RESID 15 (D): -4.430 0.267 0.454 2.231 2.534 -0.285 RESID 16 (T): 1.125 -0.301 -0.964 2.874 3.142 0.293 RESID 17 (L): -0.869 -0.158 ----- 1.443 1.047 -0.308 RESID 18 (P): ----- -0.230 -0.520 3.013 4.293 ----- RESID 19 (N): -2.686 -0.050 1.139 3.139 2.944 -0.042 RESID 20 (T): 0.056 -0.045 -0.478 2.477 2.322 0.347 RESID 21 (M): 0.539 0.414 1.722 0.272 2.243 -0.915 RESID 22 (F): -1.631 0.005 1.109 2.458 4.330 -0.510 RESID 23 (R): 1.071 0.150 1.238 1.192 2.316 0.051 RESID 24 (V): 5.526 -0.450 -1.491 3.080 5.278 0.531 RESID 25 (E): 5.789 -0.050 0.299 0.843 4.076 -0.022 RESID 26 (L): 3.857 0.128 1.948 3.097 5.464 0.559 RESID 27 (E): -0.926 0.143 -1.015 1.615 5.698 -0.061 RESID 28 (N): -3.090 0.015 1.038 1.831 4.514 -0.882 RESID 29 (G): 3.563 ----- 0.437 2.345 ----- 0.439 RESID 30 (H): -0.854 -0.260 0.021 2.910 0.264 -0.818 RESID 31 (V): 1.831 0.579 2.230 1.268 0.599 0.140 RESID 32 (V): -3.514 0.213 0.704 -0.269 3.691 -0.018 RESID 33 (T): 1.038 0.190 1.460 3.394 2.053 0.085 RESID 34 (A): 0.899 0.065 0.922 3.289 2.428 0.508 RESID 35 (H): 0.975 0.438 0.507 2.519 2.648 -0.962 RESID 36 (I): -1.738 0.271 0.015 1.898 2.582 0.760 RESID 37 (S): -4.418 0.014 -1.297 2.356 5.051 -0.033 RESID 38 (G): 3.835 ----- 0.564 3.034 ----- 0.217 RESID 39 (K): 0.738 0.182 -0.357 2.242 5.339 0.133 RESID 40 (M): 2.372 0.000 -0.360 0.019 3.826 0.234 RESID 41 (R): 0.682 0.086 -1.464 0.733 1.875 0.123 RESID 42 (K): -0.741 -0.055 -1.669 -0.232 4.730 0.127 RESID 43 (N): 0.503 -0.212 0.507 1.883 4.540 0.251 RESID 44 (Y): 1.230 0.199 0.567 1.318 3.944 0.124 RESID 45 (I): -3.187 -0.032 -0.036 0.296 3.151 -0.663 RESID 46 (R): -2.066 -0.324 0.624 2.347 2.867 -0.061 RESID 47 (I): 4.403 -0.291 -1.535 1.951 3.161 -0.200 RESID 48 (L): -0.806 0.136 1.433 1.170 3.947 0.293 RESID 49 (T): -4.530 -0.638 0.504 4.154 2.284 -0.034 RESID 50 (G): 0.099 ----- 1.712 1.891 ----- 0.268 RESID 51 (D): 0.897 -0.074 0.054 5.737 2.094 0.112 RESID 52 (K): -3.855 0.543 0.233 0.265 4.517 0.561 RESID 53 (V): -3.664 -0.050 0.420 0.765 2.419 -0.342 RESID 54 (R): -3.265 0.312 0.064 1.271 5.992 -0.570 RESID 55 (V): -5.604 -0.352 -1.140 -0.118 3.209 0.248 RESID 56 (E): -0.675 -0.260 0.236 1.713 4.194 1.016 RESID 57 (L): 2.232 -0.310 -1.462 1.971 2.397 0.209 RESID 58 (T): 2.494 -0.276 ----- 0.985 1.796 0.592 RESID 59 (P): ----- -0.211 -0.427 2.708 4.834 ----- RESID 60 (Y): -4.090 -0.003 0.193 -0.716 3.405 -0.965 RESID 61 (D): 0.926 -0.079 -0.372 2.743 4.301 -0.472 RESID 62 (L): 2.548 0.251 -1.992 -0.189 3.278 0.176 RESID 63 (S): 0.645 0.508 0.046 0.686 6.504 0.118 RESID 64 (K): 3.394 0.202 -0.276 0.326 4.315 -0.020 RESID 65 (G): -5.665 ----- -0.592 2.869 ----- -1.138 RESID 66 (R): 1.390 0.079 0.822 0.385 3.378 0.399 RESID 67 (I): 4.312 -0.418 0.357 4.301 2.994 0.874 RESID 68 (T): -2.596 -0.026 1.948 2.615 2.970 0.239 RESID 69 (Y): -0.375 0.241 -0.171 4.572 5.764 -0.650 RESID 70 (R): 2.816 -0.432 0.514 3.458 2.343 0.015 RESID 71 (A): 5.522 -0.520 1.021 4.812 -1.084 -0.265 DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 68 Average Difference: 0.263 +/- 2.972 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 75 Average Difference: -0.003 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 68 Average Difference: -0.161 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 2.572 ppm Count: 70 Average Difference: -2.127 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 3.877 ppm Count: 65 Average Difference: -3.571 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 68 Average Difference: -0.059 +/- 0.487 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 118.249 -1.905 RESID 2 (S): HA 4.543 4.543 4.792 -0.249 RESID 2 (S): C 174.500 174.500 172.518 1.982 RESID 2 (S): CA 61.592 61.592 58.493 3.099 RESID 2 (S): CB 68.657 68.657 64.472 4.185 RESID 2 (S): H 8.756 8.756 8.244 0.512 RESID 3 (K): N 123.531 123.531 123.811 -0.280 RESID 3 (K): HA 4.325 4.325 4.606 -0.281 RESID 3 (K): C 176.570 176.570 176.146 0.424 RESID 3 (K): CA 59.818 59.818 56.243 3.575 RESID 3 (K): CB 37.493 37.493 33.250 4.243 RESID 3 (K): H 8.582 8.582 8.265 0.317 RESID 4 (E): N 121.085 121.085 122.027 -0.942 RESID 4 (E): HA 4.342 4.342 4.250 0.092 RESID 4 (E): C 176.071 176.071 176.568 -0.497 RESID 4 (E): CA 59.923 59.923 58.044 1.879 RESID 4 (E): CB 34.420 34.420 30.037 4.383 RESID 4 (E): H 8.488 8.488 8.768 -0.280 RESID 5 (D): N 120.965 120.965 116.220 4.745 RESID 5 (D): HA 4.654 4.654 4.719 -0.065 RESID 5 (D): C 175.760 175.760 175.533 0.227 RESID 5 (D): CA 57.262 57.262 53.959 3.303 RESID 5 (D): CB 45.605 45.605 41.789 3.816 RESID 5 (D): H 8.235 8.235 8.617 -0.382 RESID 6 (S): N 114.678 114.678 117.810 -3.132 RESID 6 (S): HA 4.783 4.783 4.421 0.362 RESID 6 (S): C 173.417 173.417 173.936 -0.519 RESID 6 (S): CA 62.802 62.802 59.944 2.858 RESID 6 (S): CB 69.115 69.115 62.471 6.644 RESID 6 (S): H 8.018 8.018 8.335 -0.317 RESID 7 (F): N 119.686 119.686 122.529 -2.843 RESID 7 (F): HA 4.861 4.861 4.521 0.340 RESID 7 (F): C 173.245 173.245 173.835 -0.590 RESID 7 (F): CA 58.422 58.422 57.759 0.663 RESID 7 (F): CB 44.730 44.730 41.909 2.821 RESID 7 (F): H 8.612 8.612 7.767 0.845 RESID 8 (E): N 119.627 119.627 121.238 -1.611 RESID 8 (E): HA 5.395 5.395 4.849 0.546 RESID 8 (E): C 176.059 176.059 175.401 0.658 RESID 8 (E): CA 56.352 56.352 55.687 0.665 RESID 8 (E): CB 37.409 37.409 31.385 6.024 RESID 8 (E): H 8.362 8.362 8.882 -0.520 RESID 9 (M): N 121.547 121.547 121.060 0.487 RESID 9 (M): HA 4.796 4.796 4.719 0.077 RESID 9 (M): C 174.247 174.247 173.823 0.424 RESID 9 (M): CA 57.733 57.733 54.990 2.743 RESID 9 (M): CB 42.776 42.776 37.361 5.415 RESID 9 (M): H 8.895 8.895 8.923 -0.028 RESID 10 (E): N 122.112 122.112 123.914 -1.802 RESID 10 (E): HA 4.988 4.988 5.256 -0.268 RESID 10 (E): C 176.016 176.016 176.663 -0.647 RESID 10 (E): CA 56.685 56.685 55.772 0.913 RESID 10 (E): CB 35.792 35.792 30.859 4.933 RESID 10 (E): H 8.820 8.820 8.598 0.222 RESID 11 (G): N 106.766 106.766 109.572 -2.806 RESID 11 (G): C 171.420 171.420 172.546 -1.126 RESID 11 (G): CA 48.108 48.108 45.251 2.857 RESID 11 (G): H 8.771 8.771 8.895 -0.124 RESID 12 (T): N 116.018 116.018 115.286 0.732 RESID 12 (T): HA 5.118 5.118 5.057 0.061 RESID 12 (T): C 174.240 174.240 173.293 0.947 RESID 12 (T): CA 64.101 64.101 61.080 3.021 RESID 12 (T): CB 74.309 74.309 72.200 2.109 RESID 12 (T): H 8.434 8.434 8.050 0.384 RESID 13 (V): N 127.555 127.555 125.467 2.088 RESID 13 (V): HA 4.019 4.019 4.419 -0.400 RESID 13 (V): C 176.464 176.464 174.500 1.964 RESID 13 (V): CA 67.667 67.667 62.034 5.633 RESID 13 (V): CB 36.001 36.001 32.052 3.949 RESID 13 (V): H 9.177 9.177 8.260 0.917 RESID 14 (V): N 124.300 124.300 126.866 -2.566 RESID 14 (V): HA 4.659 4.659 4.345 0.314 RESID 14 (V): C 175.424 175.424 174.284 1.140 RESID 14 (V): CA 64.017 64.017 61.865 2.152 RESID 14 (V): CB 37.769 37.769 31.962 5.807 RESID 14 (V): H 9.240 9.240 8.090 1.150 RESID 15 (D): N 117.873 117.873 123.628 -5.755 RESID 15 (D): HA 5.000 5.000 4.698 0.302 RESID 15 (D): C 175.239 175.239 174.622 0.617 RESID 15 (D): CA 56.485 56.485 54.339 2.146 RESID 15 (D): CB 47.198 47.198 44.046 3.152 RESID 15 (D): H 7.912 7.912 8.172 -0.260 RESID 16 (T): N 115.850 115.850 117.617 -1.767 RESID 16 (T): HA 4.415 4.415 4.839 -0.424 RESID 16 (T): C 172.752 172.752 173.307 -0.555 RESID 16 (T): CA 64.002 64.002 61.337 2.665 RESID 16 (T): CB 73.042 73.042 70.022 3.020 RESID 16 (T): H 8.666 8.666 8.436 0.230 RESID 17 (L): N 124.937 124.937 126.867 -1.930 RESID 17 (L): HA 4.697 4.697 4.919 -0.222 RESID 17 (L): CA 53.254 53.254 51.370 1.884 RESID 17 (L): CB 43.502 43.502 44.161 -0.659 RESID 17 (L): H 7.894 7.894 8.376 -0.482 RESID 18 (P): HA 4.372 4.372 4.665 -0.293 RESID 18 (P): C 175.846 175.846 176.153 -0.307 RESID 18 (P): CA 65.227 65.227 62.578 2.649 RESID 18 (P): CB 36.953 36.953 32.197 4.756 RESID 19 (N): N 114.919 114.919 116.046 -1.127 RESID 19 (N): HA 4.345 4.345 4.459 -0.114 RESID 19 (N): C 175.137 175.137 174.256 0.881 RESID 19 (N): CA 56.781 56.781 53.343 3.438 RESID 19 (N): CB 41.332 41.332 37.485 3.847 RESID 19 (N): H 8.714 8.714 8.705 0.009 RESID 20 (T): N 110.616 110.616 107.697 2.919 RESID 20 (T): HA 3.881 3.881 3.716 0.165 RESID 20 (T): C 172.384 172.384 172.497 -0.113 RESID 20 (T): CA 65.985 65.985 63.292 2.692 RESID 20 (T): CB 70.012 70.012 67.351 2.661 RESID 20 (T): H 8.579 8.579 8.257 0.322 RESID 21 (M): N 115.910 115.910 117.264 -1.354 RESID 21 (M): HA 5.074 5.074 4.410 0.664 RESID 21 (M): C 175.080 175.080 173.302 1.778 RESID 21 (M): CA 54.347 54.347 53.569 0.778 RESID 21 (M): CB 38.359 38.359 37.324 1.035 RESID 21 (M): H 6.314 6.314 6.982 -0.668 RESID 22 (F): N 115.989 115.989 116.600 -0.611 RESID 22 (F): HA 4.997 4.997 5.067 -0.070 RESID 22 (F): C 174.953 174.953 173.813 1.140 RESID 22 (F): CA 59.491 59.491 57.158 2.333 RESID 22 (F): CB 48.216 48.216 43.267 4.949 RESID 22 (F): H 8.744 8.744 8.767 -0.023 RESID 23 (R): N 122.523 122.523 121.216 1.307 RESID 23 (R): HA 5.236 5.236 5.072 0.164 RESID 23 (R): C 175.828 175.828 174.130 1.698 RESID 23 (R): CA 56.069 56.069 54.962 1.107 RESID 23 (R): CB 35.838 35.838 33.636 2.202 RESID 23 (R): H 8.661 8.661 8.430 0.231 RESID 24 (V): N 126.448 126.448 125.010 1.438 RESID 24 (V): HA 4.684 4.684 4.924 -0.240 RESID 24 (V): C 173.637 173.637 173.831 -0.194 RESID 24 (V): CA 62.771 62.771 60.040 2.731 RESID 24 (V): CB 39.529 39.529 35.781 3.748 RESID 24 (V): H 9.342 9.342 9.025 0.317 RESID 25 (E): N 128.611 128.611 128.446 0.165 RESID 25 (E): HA 4.713 4.713 4.573 0.140 RESID 25 (E): C 176.160 176.160 175.613 0.547 RESID 25 (E): CA 56.381 56.381 55.872 0.509 RESID 25 (E): CB 35.171 35.171 31.090 4.081 RESID 25 (E): H 9.125 9.125 9.000 0.125 RESID 26 (L): N 129.185 129.185 125.979 3.206 RESID 26 (L): HA 4.829 4.829 4.692 0.137 RESID 26 (L): C 179.291 179.291 176.993 2.298 RESID 26 (L): CA 57.138 57.138 53.877 3.261 RESID 26 (L): CB 47.294 47.294 42.209 5.085 RESID 26 (L): H 9.305 9.305 8.328 0.977 RESID 27 (E): N 119.943 119.943 121.668 -1.725 RESID 27 (E): HA 4.138 4.138 3.930 0.208 RESID 27 (E): C 175.981 175.981 176.835 -0.854 RESID 27 (E): CA 60.345 60.345 58.230 2.115 RESID 27 (E): CB 34.022 34.022 29.045 4.977 RESID 27 (E): H 8.624 8.624 8.424 0.200 RESID 28 (N): N 114.077 114.077 115.710 -1.633 RESID 28 (N): HA 4.636 4.636 4.617 0.019 RESID 28 (N): C 176.489 176.489 175.201 1.288 RESID 28 (N): CA 55.309 55.309 53.374 1.935 RESID 28 (N): CB 42.187 42.187 37.549 4.638 RESID 28 (N): H 7.268 7.268 8.127 -0.859 RESID 29 (G): N 108.202 108.202 104.067 4.135 RESID 29 (G): C 174.446 174.446 173.803 0.643 RESID 29 (G): CA 47.322 47.322 44.961 2.361 RESID 29 (G): H 8.367 8.367 7.863 0.504 RESID 30 (H): N 119.105 119.105 120.237 -1.132 RESID 30 (H): HA 4.715 4.715 5.033 -0.318 RESID 30 (H): C 173.468 173.468 173.178 0.290 RESID 30 (H): CA 58.053 58.053 54.527 3.526 RESID 30 (H): CB 33.709 33.709 33.597 0.112 RESID 30 (H): H 7.954 7.954 8.621 -0.667 RESID 31 (V): N 124.046 124.046 122.852 1.194 RESID 31 (V): HA 5.051 5.051 4.289 0.762 RESID 31 (V): C 176.209 176.209 173.226 2.983 RESID 31 (V): CA 62.570 62.570 60.318 2.252 RESID 31 (V): CB 35.054 35.054 34.016 1.038 RESID 31 (V): H 8.601 8.601 8.073 0.528 RESID 32 (V): N 120.179 120.179 125.246 -5.067 RESID 32 (V): HA 4.786 4.786 4.462 0.324 RESID 32 (V): C 175.124 175.124 173.978 1.146 RESID 32 (V): CA 59.863 59.863 60.505 -0.642 RESID 32 (V): CB 39.829 39.829 36.035 3.794 RESID 32 (V): H 8.966 8.966 8.842 0.124 RESID 33 (T): N 118.645 118.645 117.581 1.064 RESID 33 (T): HA 5.061 5.061 5.050 0.011 RESID 33 (T): C 174.171 174.171 172.711 1.460 RESID 33 (T): CA 65.278 65.278 61.230 4.048 RESID 33 (T): CB 72.059 72.059 70.394 1.665 RESID 33 (T): H 8.235 8.235 8.454 -0.219 RESID 34 (A): N 129.128 129.128 126.994 2.134 RESID 34 (A): HA 5.572 5.572 5.441 0.131 RESID 34 (A): C 175.686 175.686 174.598 1.088 RESID 34 (A): CA 53.056 53.056 50.509 2.547 RESID 34 (A): CB 25.034 25.034 22.907 2.127 RESID 34 (A): H 9.777 9.777 9.127 0.650 RESID 35 (H): N 116.059 116.059 118.505 -2.446 RESID 35 (H): HA 5.511 5.511 5.151 0.360 RESID 35 (H): C 174.302 174.302 173.788 0.514 RESID 35 (H): CA 57.051 57.051 54.269 2.783 RESID 35 (H): CB 36.686 36.686 33.286 3.400 RESID 35 (H): H 7.712 7.712 8.651 -0.939 RESID 36 (I): N 119.551 119.551 126.269 -6.718 RESID 36 (I): HA 4.509 4.509 4.013 0.496 RESID 36 (I): C 175.686 175.686 175.063 0.623 RESID 36 (I): CA 62.671 62.671 61.091 1.580 RESID 36 (I): CB 41.175 41.175 39.336 1.839 RESID 36 (I): H 9.509 9.509 8.980 0.529 RESID 37 (S): N 120.084 120.084 122.513 -2.429 RESID 37 (S): HA 4.543 4.543 4.338 0.205 RESID 37 (S): C 175.073 175.073 175.695 -0.622 RESID 37 (S): CA 61.428 61.428 58.648 2.780 RESID 37 (S): CB 69.228 69.228 63.945 5.283 RESID 37 (S): H 8.427 8.427 8.571 -0.144 RESID 38 (G): N 112.268 112.268 112.010 0.258 RESID 38 (G): C 176.124 176.124 175.648 0.476 RESID 38 (G): CA 49.294 49.294 46.688 2.606 RESID 38 (G): H 9.059 9.059 8.881 0.178 RESID 39 (K): N 121.027 121.027 122.021 -0.994 RESID 39 (K): HA 4.111 4.111 4.121 -0.010 RESID 39 (K): C 178.155 178.155 179.127 -0.972 RESID 39 (K): CA 61.553 61.553 58.891 2.662 RESID 39 (K): CB 37.222 37.222 31.990 5.232 RESID 39 (K): H 8.346 8.346 8.340 0.006 RESID 40 (M): N 118.288 118.288 116.068 2.220 RESID 40 (M): HA 4.281 4.281 4.266 0.015 RESID 40 (M): C 177.179 177.179 178.546 -1.367 RESID 40 (M): CA 58.000 58.000 57.817 0.183 RESID 40 (M): CB 36.025 36.025 31.694 4.331 RESID 40 (M): H 7.741 7.741 8.119 -0.378 RESID 41 (R): N 119.988 119.988 117.034 2.954 RESID 41 (R): HA 4.061 4.061 4.417 -0.356 RESID 41 (R): C 177.749 177.749 179.218 -1.469 RESID 41 (R): CA 59.536 59.536 57.049 2.487 RESID 41 (R): CB 32.096 32.096 29.868 2.228 RESID 41 (R): H 7.948 7.948 7.443 0.505 RESID 42 (K): N 119.136 119.136 120.415 -1.279 RESID 42 (K): HA 4.078 4.078 4.184 -0.106 RESID 42 (K): C 176.430 176.430 177.683 -1.253 RESID 42 (K): CA 58.518 58.518 58.261 0.257 RESID 42 (K): CB 37.089 37.089 32.174 4.915 RESID 42 (K): H 7.895 7.895 8.215 -0.320 RESID 43 (N): N 116.823 116.823 115.585 1.238 RESID 43 (N): HA 4.666 4.666 4.440 0.226 RESID 43 (N): C 174.310 174.310 173.874 0.436 RESID 43 (N): CA 54.942 54.942 53.918 1.024 RESID 43 (N): CB 43.371 43.371 39.600 3.771 RESID 43 (N): H 7.840 7.840 7.554 0.286 RESID 44 (Y): N 118.475 118.475 117.636 0.839 RESID 44 (Y): HA 4.357 4.357 4.559 -0.202 RESID 44 (Y): C 175.072 175.072 174.652 0.420 RESID 44 (Y): CA 59.757 59.757 56.688 3.069 RESID 44 (Y): CB 42.222 42.222 40.906 1.317 RESID 44 (Y): H 7.701 7.701 7.256 0.445 RESID 45 (I): N 123.061 123.061 122.899 0.162 RESID 45 (I): HA 3.912 3.912 3.941 -0.029 RESID 45 (I): C 174.790 174.790 176.138 -1.348 RESID 45 (I): CA 62.935 62.935 61.710 1.225 RESID 45 (I): CB 40.718 40.718 38.205 2.513 RESID 45 (I): H 7.538 7.538 8.543 -1.005 RESID 46 (R): N 125.163 125.163 123.070 2.093 RESID 46 (R): HA 4.188 4.188 4.311 -0.123 RESID 46 (R): C 174.870 174.870 176.112 -1.242 RESID 46 (R): CA 57.489 57.489 55.700 1.789 RESID 46 (R): CB 35.647 35.647 30.184 5.463 RESID 46 (R): H 8.105 8.105 8.350 -0.245 RESID 47 (I): N 126.439 126.439 123.719 2.720 RESID 47 (I): HA 3.974 3.974 3.944 0.030 RESID 47 (I): C 173.723 173.723 176.607 -2.884 RESID 47 (I): CA 62.212 62.212 61.212 1.000 RESID 47 (I): CB 42.293 42.293 38.967 3.326 RESID 47 (I): H 8.072 8.072 8.291 -0.219 RESID 48 (L): N 127.845 127.845 124.121 3.724 RESID 48 (L): HA 4.721 4.721 4.289 0.432 RESID 48 (L): C 177.100 177.100 176.219 0.881 RESID 48 (L): CA 55.642 55.642 54.704 0.938 RESID 48 (L): CB 48.008 48.008 41.588 6.420 RESID 48 (L): H 8.662 8.662 8.132 0.530 RESID 49 (T): N 115.775 115.775 114.671 1.104 RESID 49 (T): HA 3.611 3.611 3.955 -0.344 RESID 49 (T): C 175.507 175.507 175.233 0.274 RESID 49 (T): CA 67.651 67.651 64.285 3.366 RESID 49 (T): CB 71.174 71.174 68.982 2.192 RESID 49 (T): H 8.281 8.281 8.010 0.271 RESID 50 (G): N 116.246 116.246 114.828 1.418 RESID 50 (G): C 174.433 174.433 172.815 1.618 RESID 50 (G): CA 46.879 46.879 44.852 2.027 RESID 50 (G): H 9.211 9.211 8.813 0.398 RESID 51 (D): N 121.695 121.695 121.965 -0.270 RESID 51 (D): HA 4.575 4.575 4.707 -0.132 RESID 51 (D): C 175.571 175.571 175.470 0.101 RESID 51 (D): CA 58.451 58.451 53.511 4.940 RESID 51 (D): CB 45.469 45.469 43.047 2.422 RESID 51 (D): H 8.114 8.114 7.708 0.406 RESID 52 (K): N 121.380 121.380 124.938 -3.558 RESID 52 (K): HA 5.094 5.094 4.558 0.536 RESID 52 (K): C 176.630 176.630 176.272 0.358 RESID 52 (K): CA 57.092 57.092 57.072 0.020 RESID 52 (K): CB 36.907 36.907 32.353 4.554 RESID 52 (K): H 8.504 8.504 8.030 0.474 RESID 53 (V): N 115.067 115.067 118.589 -3.522 RESID 53 (V): HA 5.183 5.183 5.222 -0.039 RESID 53 (V): C 174.865 174.865 174.735 0.130 RESID 53 (V): CA 59.042 59.042 58.367 0.675 RESID 53 (V): CB 38.523 38.523 36.181 2.342 RESID 53 (V): H 8.730 8.730 8.943 -0.213 RESID 54 (R): N 118.772 118.772 120.713 -1.941 RESID 54 (R): HA 4.894 4.894 4.668 0.226 RESID 54 (R): C 175.140 175.140 175.545 -0.405 RESID 54 (R): CA 56.636 56.636 54.808 1.828 RESID 54 (R): CB 37.543 37.543 30.602 6.941 RESID 54 (R): H 8.208 8.208 8.033 0.175 RESID 55 (V): N 121.560 121.560 124.787 -3.227 RESID 55 (V): HA 4.742 4.742 5.011 -0.269 RESID 55 (V): C 173.816 173.816 175.207 -1.391 RESID 55 (V): CA 60.803 60.803 60.149 0.654 RESID 55 (V): CB 36.721 36.721 32.871 3.850 RESID 55 (V): H 8.961 8.961 9.283 -0.322 RESID 56 (E): N 126.127 126.127 127.074 -0.947 RESID 56 (E): HA 4.903 4.903 5.271 -0.368 RESID 56 (E): C 176.010 176.010 175.562 0.448 RESID 56 (E): CA 55.767 55.767 54.151 1.617 RESID 56 (E): CB 36.230 36.230 32.932 3.298 RESID 56 (E): H 9.296 9.296 8.980 0.316 RESID 57 (L): N 129.725 129.725 128.655 1.070 RESID 57 (L): HA 4.731 4.731 4.689 0.042 RESID 57 (L): C 175.520 175.520 177.632 -2.112 RESID 57 (L): CA 56.187 56.187 53.914 2.273 RESID 57 (L): CB 46.040 46.040 42.800 3.240 RESID 57 (L): H 9.057 9.057 9.173 -0.116 RESID 58 (T): N 114.373 114.373 115.616 -1.243 RESID 58 (T): HA 4.684 4.684 4.411 0.273 RESID 58 (T): CA 59.837 59.837 60.401 -0.564 RESID 58 (T): CB 71.774 71.774 68.660 3.114 RESID 58 (T): H 8.645 8.645 8.025 0.620 RESID 59 (P): HA 4.116 4.116 4.043 0.073 RESID 59 (P): C 176.717 176.717 176.185 0.532 RESID 59 (P): CA 67.329 67.329 64.452 2.877 RESID 59 (P): CB 36.396 36.396 31.303 5.093 RESID 60 (Y): N 113.100 113.100 113.262 -0.162 RESID 60 (Y): HA 4.433 4.433 4.344 0.089 RESID 60 (Y): C 175.684 175.684 175.785 -0.101 RESID 60 (Y): CA 59.054 59.054 57.175 1.879 RESID 60 (Y): CB 42.345 42.345 38.027 4.318 RESID 60 (Y): H 7.057 7.057 6.671 0.386 RESID 61 (D): N 118.239 118.239 115.286 2.953 RESID 61 (D): HA 4.707 4.707 4.296 0.411 RESID 61 (D): C 175.155 175.155 176.517 -1.362 RESID 61 (D): CA 57.236 57.236 55.141 2.095 RESID 61 (D): CB 45.118 45.118 39.146 5.972 RESID 61 (D): H 7.349 7.349 8.292 -0.943 RESID 62 (L): N 124.571 124.571 115.925 8.646 RESID 62 (L): HA 4.400 4.400 4.340 0.060 RESID 62 (L): C 176.534 176.534 177.791 -1.257 RESID 62 (L): CA 57.064 57.064 56.528 0.536 RESID 62 (L): CB 45.466 45.466 42.009 3.457 RESID 62 (L): H 8.713 8.713 8.242 0.471 RESID 63 (S): N 113.199 113.199 110.914 2.285 RESID 63 (S): HA 4.672 4.672 4.647 0.025 RESID 63 (S): C 174.199 174.199 173.394 0.805 RESID 63 (S): CA 60.593 60.593 58.033 2.560 RESID 63 (S): CB 69.233 69.233 64.468 4.765 RESID 63 (S): H 8.515 8.515 8.418 0.097 RESID 64 (K): N 122.388 122.388 120.788 1.600 RESID 64 (K): HA 5.463 5.463 5.265 0.198 RESID 64 (K): C 174.870 174.870 175.507 -0.637 RESID 64 (K): CA 55.588 55.588 54.858 0.730 RESID 64 (K): CB 41.159 41.159 36.491 4.668 RESID 64 (K): H 7.646 7.646 7.849 -0.203 RESID 65 (G): N 103.185 103.185 108.519 -5.334 RESID 65 (G): C 171.434 171.434 171.991 -0.557 RESID 65 (G): CA 48.285 48.285 45.374 2.911 RESID 65 (G): H 7.803 7.803 8.906 -1.103 RESID 66 (R): N 118.652 118.652 117.227 1.425 RESID 66 (R): HA 4.966 4.966 4.805 0.161 RESID 66 (R): C 175.315 175.315 174.418 0.897 RESID 66 (R): CA 54.935 54.935 54.541 0.394 RESID 66 (R): CB 37.020 37.020 33.830 3.190 RESID 66 (R): H 8.468 8.468 8.432 0.036 RESID 67 (I): N 125.685 125.685 121.436 4.249 RESID 67 (I): HA 4.523 4.523 5.041 -0.518 RESID 67 (I): C 175.888 175.888 175.432 0.456 RESID 67 (I): CA 64.978 64.978 60.337 4.641 RESID 67 (I): CB 43.673 43.673 40.945 2.728 RESID 67 (I): H 9.078 9.078 8.138 0.940 RESID 68 (T): N 117.575 117.575 121.247 -3.672 RESID 68 (T): HA 4.485 4.485 4.484 0.001 RESID 68 (T): C 174.989 174.989 172.433 2.556 RESID 68 (T): CA 64.174 64.174 62.049 2.125 RESID 68 (T): CB 72.920 72.920 70.058 2.861 RESID 68 (T): H 8.649 8.649 8.388 0.261 RESID 69 (Y): N 122.143 122.143 123.159 -1.016 RESID 69 (Y): HA 4.591 4.591 4.394 0.197 RESID 69 (Y): C 172.880 172.880 173.137 -0.257 RESID 69 (Y): CA 62.804 62.804 57.635 5.170 RESID 69 (Y): CB 45.410 45.410 38.798 6.612 RESID 69 (Y): H 7.538 7.538 8.291 -0.753 RESID 70 (R): N 126.202 126.202 124.159 2.043 RESID 70 (R): HA 4.616 4.616 5.080 -0.464 RESID 70 (R): C 173.644 173.644 174.489 -0.845 RESID 70 (R): CA 57.871 57.871 55.021 2.850 RESID 70 (R): CB 36.386 36.386 32.272 4.114 RESID 70 (R): H 7.716 7.716 8.474 -0.758 RESID 71 (A): N 128.442 128.442 124.303 4.139 RESID 71 (A): HA 4.096 4.096 4.799 -0.703 RESID 71 (A): C 176.753 176.753 174.995 1.758 RESID 71 (A): CA 55.266 55.266 50.888 4.378 RESID 71 (A): CB 21.211 21.211 22.142 -0.931 RESID 71 (A): H 8.456 8.456 9.054 -0.598 N HA C CA CB H RESID 3 (K): -0.280 -0.281 0.424 3.575 4.243 0.317 RESID 4 (E): -0.942 0.092 -0.497 1.879 4.383 -0.280 RESID 5 (D): 4.745 -0.065 0.227 3.303 3.816 -0.382 RESID 6 (S): -3.132 0.362 -0.519 2.858 6.644 -0.317 RESID 7 (F): -2.843 0.340 -0.590 0.663 2.821 0.845 RESID 8 (E): -1.611 0.546 0.658 0.665 6.024 -0.520 RESID 9 (M): 0.487 0.077 0.424 2.743 5.415 -0.028 RESID 10 (E): -1.802 -0.268 -0.647 0.913 4.933 0.222 RESID 11 (G): -2.806 ----- -1.126 2.857 ----- -0.124 RESID 12 (T): 0.732 0.061 0.947 3.021 2.109 0.384 RESID 13 (V): 2.088 -0.400 1.964 5.633 3.949 0.917 RESID 14 (V): -2.566 0.314 1.140 2.152 5.807 1.150 RESID 15 (D): -5.755 0.302 0.617 2.146 3.152 -0.260 RESID 16 (T): -1.767 -0.424 -0.555 2.665 3.020 0.230 RESID 17 (L): -1.930 -0.222 ----- 1.884 -0.659 -0.482 RESID 18 (P): ----- -0.293 -0.307 2.649 4.756 ----- RESID 19 (N): -1.127 -0.114 0.881 3.438 3.847 0.009 RESID 20 (T): 2.919 0.165 -0.113 2.692 2.661 0.322 RESID 21 (M): -1.354 0.664 1.778 0.778 1.035 -0.668 RESID 22 (F): -0.611 -0.070 1.140 2.333 4.949 -0.023 RESID 23 (R): 1.307 0.164 1.698 1.107 2.202 0.231 RESID 24 (V): 1.438 -0.240 -0.194 2.731 3.748 0.317 RESID 25 (E): 0.165 0.140 0.547 0.509 4.081 0.125 RESID 26 (L): 3.206 0.137 2.298 3.261 5.085 0.977 RESID 27 (E): -1.725 0.208 -0.854 2.115 4.977 0.200 RESID 28 (N): -1.633 0.019 1.288 1.935 4.638 -0.859 RESID 29 (G): 4.135 ----- 0.643 2.361 ----- 0.504 RESID 30 (H): -1.132 -0.318 0.290 3.526 0.112 -0.667 RESID 31 (V): 1.194 0.762 2.983 2.252 1.038 0.528 RESID 32 (V): -5.067 0.324 1.146 -0.642 3.794 0.124 RESID 33 (T): 1.064 0.011 1.460 4.048 1.665 -0.219 RESID 34 (A): 2.134 0.131 1.088 2.547 2.127 0.650 RESID 35 (H): -2.446 0.360 0.514 2.783 3.400 -0.939 RESID 36 (I): -6.718 0.496 0.623 1.580 1.839 0.529 RESID 37 (S): -2.429 0.205 -0.622 2.780 5.283 -0.144 RESID 38 (G): 0.258 ----- 0.476 2.606 ----- 0.178 RESID 39 (K): -0.994 -0.010 -0.972 2.662 5.232 0.006 RESID 40 (M): 2.220 0.015 -1.367 0.183 4.331 -0.378 RESID 41 (R): 2.954 -0.356 -1.469 2.487 2.228 0.505 RESID 42 (K): -1.279 -0.106 -1.253 0.257 4.915 -0.320 RESID 43 (N): 1.238 0.226 0.436 1.024 3.771 0.286 RESID 44 (Y): 0.839 -0.202 0.420 3.069 1.317 0.445 RESID 45 (I): 0.162 -0.029 -1.348 1.225 2.513 -1.005 RESID 46 (R): 2.093 -0.123 -1.242 1.789 5.463 -0.245 RESID 47 (I): 2.720 0.030 -2.884 1.000 3.326 -0.219 RESID 48 (L): 3.724 0.432 0.881 0.938 6.420 0.530 RESID 49 (T): 1.104 -0.344 0.274 3.366 2.192 0.271 RESID 50 (G): 1.418 ----- 1.618 2.027 ----- 0.398 RESID 51 (D): -0.270 -0.132 0.101 4.940 2.422 0.406 RESID 52 (K): -3.558 0.536 0.358 0.020 4.554 0.474 RESID 53 (V): -3.522 -0.039 0.130 0.675 2.342 -0.213 RESID 54 (R): -1.941 0.226 -0.405 1.828 6.941 0.175 RESID 55 (V): -3.227 -0.269 -1.391 0.654 3.850 -0.322 RESID 56 (E): -0.947 -0.368 0.448 1.617 3.298 0.316 RESID 57 (L): 1.070 0.042 -2.112 2.273 3.240 -0.116 RESID 58 (T): -1.243 0.273 ----- -0.564 3.114 0.620 RESID 59 (P): ----- 0.073 0.532 2.877 5.093 ----- RESID 60 (Y): -0.162 0.089 -0.101 1.879 4.318 0.386 RESID 61 (D): 2.953 0.411 -1.362 2.095 5.972 -0.943 RESID 62 (L): 8.646 0.060 -1.257 0.536 3.457 0.471 RESID 63 (S): 2.285 0.025 0.805 2.560 4.765 0.097 RESID 64 (K): 1.600 0.198 -0.637 0.730 4.668 -0.203 RESID 65 (G): -5.334 ----- -0.557 2.911 ----- -1.103 RESID 66 (R): 1.425 0.161 0.897 0.394 3.190 0.036 RESID 67 (I): 4.249 -0.518 0.456 4.641 2.728 0.940 RESID 68 (T): -3.672 0.001 2.556 2.125 2.861 0.261 RESID 69 (Y): -1.016 0.197 -0.257 5.170 6.612 -0.753 RESID 70 (R): 2.043 -0.464 -0.845 2.850 4.114 -0.758 RESID 71 (A): 4.139 -0.703 1.758 4.378 -0.931 -0.598 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 68 Average Difference: 0.088 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 75 Average Difference: -0.034 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 68 Average Difference: -0.197 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 2.533 ppm Count: 70 Average Difference: -2.172 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 4.043 ppm Count: 65 Average Difference: -3.683 +/- 1.681 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 68 Average Difference: -0.041 +/- 0.516 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.344 116.344 116.832 -0.488 RESID 2 (S): HA 4.543 4.543 4.155 0.388 RESID 2 (S): C 174.500 174.500 173.480 1.020 RESID 2 (S): CA 61.592 61.592 58.372 3.220 RESID 2 (S): CB 68.657 68.657 63.620 5.037 RESID 2 (S): H 8.756 8.756 8.295 0.461 RESID 3 (K): N 123.531 123.531 120.694 2.837 RESID 3 (K): HA 4.325 4.325 4.078 0.247 RESID 3 (K): C 176.570 176.570 175.622 0.948 RESID 3 (K): CA 59.818 59.818 57.211 2.607 RESID 3 (K): CB 37.493 37.493 31.941 5.553 RESID 3 (K): H 8.582 8.582 8.449 0.133 RESID 4 (E): N 121.085 121.085 120.553 0.532 RESID 4 (E): HA 4.342 4.342 4.312 0.030 RESID 4 (E): C 176.071 176.071 175.911 0.160 RESID 4 (E): CA 59.923 59.923 56.256 3.667 RESID 4 (E): CB 34.420 34.420 30.738 3.682 RESID 4 (E): H 8.488 8.488 8.274 0.214 RESID 5 (D): N 120.965 120.965 119.142 1.823 RESID 5 (D): HA 4.654 4.654 4.459 0.195 RESID 5 (D): C 175.760 175.760 175.070 0.690 RESID 5 (D): CA 57.262 57.262 54.899 2.363 RESID 5 (D): CB 45.605 45.605 41.365 4.240 RESID 5 (D): H 8.235 8.235 7.897 0.338 RESID 6 (S): N 114.678 114.678 115.904 -1.226 RESID 6 (S): HA 4.783 4.783 4.595 0.188 RESID 6 (S): C 173.417 173.417 173.107 0.310 RESID 6 (S): CA 62.802 62.802 58.956 3.846 RESID 6 (S): CB 69.115 69.115 64.443 4.672 RESID 6 (S): H 8.018 8.018 8.448 -0.430 RESID 7 (F): N 119.686 119.686 119.682 0.004 RESID 7 (F): HA 4.861 4.861 4.752 0.109 RESID 7 (F): C 173.245 173.245 173.632 -0.387 RESID 7 (F): CA 58.422 58.422 57.191 1.231 RESID 7 (F): CB 44.730 44.730 42.986 1.744 RESID 7 (F): H 8.612 8.612 8.160 0.452 RESID 8 (E): N 119.627 119.627 120.728 -1.101 RESID 8 (E): HA 5.395 5.395 4.875 0.520 RESID 8 (E): C 176.059 176.059 175.344 0.715 RESID 8 (E): CA 56.352 56.352 54.968 1.384 RESID 8 (E): CB 37.409 37.409 31.945 5.464 RESID 8 (E): H 8.362 8.362 7.747 0.615 RESID 9 (M): N 121.547 121.547 122.626 -1.079 RESID 9 (M): HA 4.796 4.796 4.753 0.043 RESID 9 (M): C 174.247 174.247 174.044 0.203 RESID 9 (M): CA 57.733 57.733 55.325 2.408 RESID 9 (M): CB 42.776 42.776 37.312 5.464 RESID 9 (M): H 8.895 8.895 8.663 0.232 RESID 10 (E): N 122.112 122.112 123.429 -1.317 RESID 10 (E): HA 4.988 4.988 5.115 -0.127 RESID 10 (E): C 176.016 176.016 176.628 -0.612 RESID 10 (E): CA 56.685 56.685 56.147 0.538 RESID 10 (E): CB 35.792 35.792 30.662 5.130 RESID 10 (E): H 8.820 8.820 8.649 0.171 RESID 11 (G): N 106.766 106.766 109.272 -2.506 RESID 11 (G): C 171.420 171.420 172.776 -1.356 RESID 11 (G): CA 48.108 48.108 45.073 3.035 RESID 11 (G): H 8.771 8.771 8.980 -0.209 RESID 12 (T): N 116.018 116.018 117.435 -1.417 RESID 12 (T): HA 5.118 5.118 4.988 0.130 RESID 12 (T): C 174.240 174.240 173.871 0.369 RESID 12 (T): CA 64.101 64.101 61.729 2.372 RESID 12 (T): CB 74.309 74.309 70.686 3.623 RESID 12 (T): H 8.434 8.434 8.102 0.332 RESID 13 (V): N 127.555 127.555 125.428 2.127 RESID 13 (V): HA 4.019 4.019 4.631 -0.612 RESID 13 (V): C 176.464 176.464 174.464 2.000 RESID 13 (V): CA 67.667 67.667 61.546 6.121 RESID 13 (V): CB 36.001 36.001 31.481 4.520 RESID 13 (V): H 9.177 9.177 8.239 0.938 RESID 14 (V): N 124.300 124.300 123.823 0.477 RESID 14 (V): HA 4.659 4.659 4.584 0.075 RESID 14 (V): C 175.424 175.424 174.640 0.784 RESID 14 (V): CA 64.017 64.017 61.298 2.719 RESID 14 (V): CB 37.769 37.769 33.345 4.424 RESID 14 (V): H 9.240 9.240 8.074 1.166 RESID 15 (D): N 117.873 117.873 123.331 -5.458 RESID 15 (D): HA 5.000 5.000 4.745 0.255 RESID 15 (D): C 175.239 175.239 174.966 0.273 RESID 15 (D): CA 56.485 56.485 53.920 2.565 RESID 15 (D): CB 47.198 47.198 45.025 2.173 RESID 15 (D): H 7.912 7.912 8.151 -0.239 RESID 16 (T): N 115.850 115.850 114.167 1.683 RESID 16 (T): HA 4.415 4.415 4.641 -0.226 RESID 16 (T): C 172.752 172.752 173.958 -1.206 RESID 16 (T): CA 64.002 64.002 61.139 2.863 RESID 16 (T): CB 73.042 73.042 70.746 2.296 RESID 16 (T): H 8.666 8.666 8.374 0.292 RESID 17 (L): N 124.937 124.937 121.966 2.971 RESID 17 (L): HA 4.697 4.697 4.978 -0.281 RESID 17 (L): CA 53.254 53.254 51.785 1.469 RESID 17 (L): CB 43.502 43.502 44.266 -0.764 RESID 17 (L): H 7.894 7.894 8.008 -0.114 RESID 18 (P): HA 4.372 4.372 4.536 -0.164 RESID 18 (P): C 175.846 175.846 176.338 -0.492 RESID 18 (P): CA 65.227 65.227 62.642 2.585 RESID 18 (P): CB 36.953 36.953 32.610 4.343 RESID 19 (N): N 114.919 114.919 118.095 -3.176 RESID 19 (N): HA 4.345 4.345 4.565 -0.220 RESID 19 (N): C 175.137 175.137 174.665 0.472 RESID 19 (N): CA 56.781 56.781 53.583 3.198 RESID 19 (N): CB 41.332 41.332 38.258 3.074 RESID 19 (N): H 8.714 8.714 8.616 0.098 RESID 20 (T): N 110.616 110.616 108.623 1.993 RESID 20 (T): HA 3.881 3.881 3.671 0.210 RESID 20 (T): C 172.384 172.384 172.701 -0.317 RESID 20 (T): CA 65.985 65.985 63.532 2.453 RESID 20 (T): CB 70.012 70.012 67.317 2.695 RESID 20 (T): H 8.579 8.579 8.311 0.268 RESID 21 (M): N 115.910 115.910 117.452 -1.542 RESID 21 (M): HA 5.074 5.074 4.630 0.444 RESID 21 (M): C 175.080 175.080 173.554 1.526 RESID 21 (M): CA 54.347 54.347 54.321 0.026 RESID 21 (M): CB 38.359 38.359 37.462 0.897 RESID 21 (M): H 6.314 6.314 7.001 -0.687 RESID 22 (F): N 115.989 115.989 115.609 0.380 RESID 22 (F): HA 4.997 4.997 5.186 -0.189 RESID 22 (F): C 174.953 174.953 173.763 1.190 RESID 22 (F): CA 59.491 59.491 57.060 2.431 RESID 22 (F): CB 48.216 48.216 43.444 4.772 RESID 22 (F): H 8.744 8.744 9.098 -0.354 RESID 23 (R): N 122.523 122.523 121.183 1.340 RESID 23 (R): HA 5.236 5.236 5.055 0.181 RESID 23 (R): C 175.828 175.828 173.917 1.911 RESID 23 (R): CA 56.069 56.069 54.938 1.131 RESID 23 (R): CB 35.838 35.838 34.198 1.640 RESID 23 (R): H 8.661 8.661 8.699 -0.038 RESID 24 (V): N 126.448 126.448 123.155 3.293 RESID 24 (V): HA 4.684 4.684 4.935 -0.251 RESID 24 (V): C 173.637 173.637 173.973 -0.336 RESID 24 (V): CA 62.771 62.771 59.938 2.833 RESID 24 (V): CB 39.529 39.529 36.239 3.290 RESID 24 (V): H 9.342 9.342 8.443 0.899 RESID 25 (E): N 128.611 128.611 127.810 0.801 RESID 25 (E): HA 4.713 4.713 4.638 0.075 RESID 25 (E): C 176.160 176.160 175.638 0.522 RESID 25 (E): CA 56.381 56.381 55.743 0.638 RESID 25 (E): CB 35.171 35.171 30.988 4.183 RESID 25 (E): H 9.125 9.125 9.025 0.100 RESID 26 (L): N 129.185 129.185 125.214 3.971 RESID 26 (L): HA 4.829 4.829 4.758 0.071 RESID 26 (L): C 179.291 179.291 177.288 2.003 RESID 26 (L): CA 57.138 57.138 53.749 3.389 RESID 26 (L): CB 47.294 47.294 42.051 5.243 RESID 26 (L): H 9.305 9.305 8.461 0.844 RESID 27 (E): N 119.943 119.943 120.356 -0.413 RESID 27 (E): HA 4.138 4.138 3.907 0.231 RESID 27 (E): C 175.981 175.981 176.833 -0.852 RESID 27 (E): CA 60.345 60.345 58.575 1.770 RESID 27 (E): CB 34.022 34.022 28.656 5.366 RESID 27 (E): H 8.624 8.624 8.538 0.086 RESID 28 (N): N 114.077 114.077 116.821 -2.744 RESID 28 (N): HA 4.636 4.636 4.562 0.074 RESID 28 (N): C 176.489 176.489 175.083 1.406 RESID 28 (N): CA 55.309 55.309 53.553 1.756 RESID 28 (N): CB 42.187 42.187 37.879 4.308 RESID 28 (N): H 7.268 7.268 8.098 -0.830 RESID 29 (G): N 108.202 108.202 104.821 3.381 RESID 29 (G): C 174.446 174.446 174.039 0.407 RESID 29 (G): CA 47.322 47.322 44.772 2.550 RESID 29 (G): H 8.367 8.367 7.752 0.615 RESID 30 (H): N 119.105 119.105 119.466 -0.361 RESID 30 (H): HA 4.715 4.715 5.056 -0.341 RESID 30 (H): C 173.468 173.468 173.523 -0.055 RESID 30 (H): CA 58.053 58.053 53.944 4.109 RESID 30 (H): CB 33.709 33.709 33.112 0.597 RESID 30 (H): H 7.954 7.954 8.573 -0.619 RESID 31 (V): N 124.046 124.046 120.577 3.469 RESID 31 (V): HA 5.051 5.051 4.506 0.545 RESID 31 (V): C 176.209 176.209 173.798 2.411 RESID 31 (V): CA 62.570 62.570 60.600 1.970 RESID 31 (V): CB 35.054 35.054 34.183 0.871 RESID 31 (V): H 8.601 8.601 8.522 0.079 RESID 32 (V): N 120.179 120.179 123.775 -3.596 RESID 32 (V): HA 4.786 4.786 4.697 0.089 RESID 32 (V): C 175.124 175.124 174.294 0.830 RESID 32 (V): CA 59.863 59.863 60.719 -0.856 RESID 32 (V): CB 39.829 39.829 36.633 3.196 RESID 32 (V): H 8.966 8.966 8.613 0.353 RESID 33 (T): N 118.645 118.645 117.499 1.146 RESID 33 (T): HA 5.061 5.061 4.957 0.104 RESID 33 (T): C 174.171 174.171 172.490 1.681 RESID 33 (T): CA 65.278 65.278 61.559 3.719 RESID 33 (T): CB 72.059 72.059 70.546 1.513 RESID 33 (T): H 8.235 8.235 8.343 -0.108 RESID 34 (A): N 129.128 129.128 127.653 1.475 RESID 34 (A): HA 5.572 5.572 5.526 0.046 RESID 34 (A): C 175.686 175.686 174.788 0.898 RESID 34 (A): CA 53.056 53.056 49.797 3.259 RESID 34 (A): CB 25.034 25.034 22.996 2.038 RESID 34 (A): H 9.777 9.777 9.378 0.399 RESID 35 (H): N 116.059 116.059 117.938 -1.879 RESID 35 (H): HA 5.511 5.511 5.212 0.299 RESID 35 (H): C 174.302 174.302 173.838 0.464 RESID 35 (H): CA 57.051 57.051 54.374 2.677 RESID 35 (H): CB 36.686 36.686 33.750 2.936 RESID 35 (H): H 7.712 7.712 8.608 -0.896 RESID 36 (I): N 119.551 119.551 124.534 -4.983 RESID 36 (I): HA 4.509 4.509 4.029 0.480 RESID 36 (I): C 175.686 175.686 174.879 0.807 RESID 36 (I): CA 62.671 62.671 61.485 1.186 RESID 36 (I): CB 41.175 41.175 39.360 1.815 RESID 36 (I): H 9.509 9.509 8.844 0.665 RESID 37 (S): N 120.084 120.084 122.071 -1.987 RESID 37 (S): HA 4.543 4.543 4.382 0.161 RESID 37 (S): C 175.073 175.073 175.765 -0.692 RESID 37 (S): CA 61.428 61.428 57.955 3.473 RESID 37 (S): CB 69.228 69.228 64.751 4.477 RESID 37 (S): H 8.427 8.427 8.421 0.006 RESID 38 (G): N 112.268 112.268 111.126 1.142 RESID 38 (G): C 176.124 176.124 175.923 0.201 RESID 38 (G): CA 49.294 49.294 46.471 2.823 RESID 38 (G): H 9.059 9.059 8.709 0.350 RESID 39 (K): N 121.027 121.027 121.815 -0.788 RESID 39 (K): HA 4.111 4.111 3.908 0.203 RESID 39 (K): C 178.155 178.155 179.147 -0.992 RESID 39 (K): CA 61.553 61.553 59.664 1.889 RESID 39 (K): CB 37.222 37.222 32.326 4.896 RESID 39 (K): H 8.346 8.346 7.599 0.747 RESID 40 (M): N 118.288 118.288 116.581 1.707 RESID 40 (M): HA 4.281 4.281 4.097 0.184 RESID 40 (M): C 177.179 177.179 178.127 -0.948 RESID 40 (M): CA 58.000 58.000 58.993 -0.993 RESID 40 (M): CB 36.025 36.025 32.112 3.913 RESID 40 (M): H 7.741 7.741 7.848 -0.107 RESID 41 (R): N 119.988 119.988 119.328 0.660 RESID 41 (R): HA 4.061 4.061 3.901 0.160 RESID 41 (R): C 177.749 177.749 178.698 -0.949 RESID 41 (R): CA 59.536 59.536 59.438 0.098 RESID 41 (R): CB 32.096 32.096 30.001 2.095 RESID 41 (R): H 7.948 7.948 7.565 0.383 RESID 42 (K): N 119.136 119.136 117.752 1.384 RESID 42 (K): HA 4.078 4.078 4.145 -0.067 RESID 42 (K): C 176.430 176.430 178.357 -1.927 RESID 42 (K): CA 58.518 58.518 58.484 0.034 RESID 42 (K): CB 37.089 37.089 32.305 4.784 RESID 42 (K): H 7.895 7.895 7.601 0.294 RESID 43 (N): N 116.823 116.823 117.388 -0.565 RESID 43 (N): HA 4.666 4.666 4.513 0.153 RESID 43 (N): C 174.310 174.310 173.751 0.559 RESID 43 (N): CA 54.942 54.942 52.769 2.173 RESID 43 (N): CB 43.371 43.371 37.982 5.389 RESID 43 (N): H 7.840 7.840 7.493 0.347 RESID 44 (Y): N 118.475 118.475 111.667 6.808 RESID 44 (Y): HA 4.357 4.357 4.121 0.236 RESID 44 (Y): C 175.072 175.072 174.594 0.478 RESID 44 (Y): CA 59.757 59.757 57.498 2.259 RESID 44 (Y): CB 42.222 42.222 34.966 7.256 RESID 44 (Y): H 7.701 7.701 7.411 0.290 RESID 45 (I): N 123.061 123.061 121.724 1.337 RESID 45 (I): HA 3.912 3.912 4.119 -0.207 RESID 45 (I): C 174.790 174.790 176.125 -1.335 RESID 45 (I): CA 62.935 62.935 58.720 4.215 RESID 45 (I): CB 40.718 40.718 35.555 5.163 RESID 45 (I): H 7.538 7.538 7.687 -0.149 RESID 46 (R): N 125.163 125.163 126.286 -1.123 RESID 46 (R): HA 4.188 4.188 4.137 0.051 RESID 46 (R): C 174.870 174.870 176.152 -1.282 RESID 46 (R): CA 57.489 57.489 56.745 0.744 RESID 46 (R): CB 35.647 35.647 30.674 4.973 RESID 46 (R): H 8.105 8.105 8.226 -0.121 RESID 47 (I): N 126.439 126.439 120.989 5.450 RESID 47 (I): HA 3.974 3.974 4.108 -0.134 RESID 47 (I): C 173.723 173.723 175.338 -1.615 RESID 47 (I): CA 62.212 62.212 60.624 1.588 RESID 47 (I): CB 42.293 42.293 38.408 3.885 RESID 47 (I): H 8.072 8.072 8.152 -0.080 RESID 48 (L): N 127.845 127.845 122.970 4.875 RESID 48 (L): HA 4.721 4.721 4.874 -0.153 RESID 48 (L): C 177.100 177.100 175.212 1.888 RESID 48 (L): CA 55.642 55.642 53.403 2.239 RESID 48 (L): CB 48.008 48.008 44.544 3.464 RESID 48 (L): H 8.662 8.662 8.283 0.379 RESID 49 (T): N 115.775 115.775 116.073 -0.298 RESID 49 (T): HA 3.611 3.611 4.242 -0.631 RESID 49 (T): C 175.507 175.507 175.276 0.231 RESID 49 (T): CA 67.651 67.651 62.755 4.896 RESID 49 (T): CB 71.174 71.174 69.230 1.944 RESID 49 (T): H 8.281 8.281 8.145 0.136 RESID 50 (G): N 116.246 116.246 116.850 -0.604 RESID 50 (G): C 174.433 174.433 172.869 1.564 RESID 50 (G): CA 46.879 46.879 44.900 1.979 RESID 50 (G): H 9.211 9.211 9.098 0.113 RESID 51 (D): N 121.695 121.695 121.601 0.094 RESID 51 (D): HA 4.575 4.575 4.696 -0.121 RESID 51 (D): C 175.571 175.571 175.301 0.270 RESID 51 (D): CA 58.451 58.451 53.317 5.134 RESID 51 (D): CB 45.469 45.469 42.773 2.696 RESID 51 (D): H 8.114 8.114 7.663 0.451 RESID 52 (K): N 121.380 121.380 126.144 -4.764 RESID 52 (K): HA 5.094 5.094 4.441 0.653 RESID 52 (K): C 176.630 176.630 175.813 0.817 RESID 52 (K): CA 57.092 57.092 56.790 0.302 RESID 52 (K): CB 36.907 36.907 32.381 4.526 RESID 52 (K): H 8.504 8.504 8.092 0.412 RESID 53 (V): N 115.067 115.067 118.890 -3.823 RESID 53 (V): HA 5.183 5.183 5.145 0.038 RESID 53 (V): C 174.865 174.865 174.253 0.612 RESID 53 (V): CA 59.042 59.042 58.740 0.302 RESID 53 (V): CB 38.523 38.523 36.028 2.495 RESID 53 (V): H 8.730 8.730 9.201 -0.471 RESID 54 (R): N 118.772 118.772 120.389 -1.617 RESID 54 (R): HA 4.894 4.894 4.598 0.296 RESID 54 (R): C 175.140 175.140 175.253 -0.113 RESID 54 (R): CA 56.636 56.636 55.228 1.408 RESID 54 (R): CB 37.543 37.543 31.289 6.254 RESID 54 (R): H 8.208 8.208 8.193 0.015 RESID 55 (V): N 121.560 121.560 127.044 -5.484 RESID 55 (V): HA 4.742 4.742 4.970 -0.228 RESID 55 (V): C 173.816 173.816 174.726 -0.910 RESID 55 (V): CA 60.803 60.803 61.356 -0.553 RESID 55 (V): CB 36.721 36.721 33.166 3.555 RESID 55 (V): H 8.961 8.961 8.889 0.072 RESID 56 (E): N 126.127 126.127 127.559 -1.432 RESID 56 (E): HA 4.903 4.903 5.187 -0.284 RESID 56 (E): C 176.010 176.010 175.554 0.456 RESID 56 (E): CA 55.767 55.767 54.171 1.596 RESID 56 (E): CB 36.230 36.230 32.707 3.523 RESID 56 (E): H 9.296 9.296 8.668 0.628 RESID 57 (L): N 129.725 129.725 128.441 1.284 RESID 57 (L): HA 4.731 4.731 4.659 0.072 RESID 57 (L): C 175.520 175.520 177.693 -2.173 RESID 57 (L): CA 56.187 56.187 54.222 1.965 RESID 57 (L): CB 46.040 46.040 42.657 3.383 RESID 57 (L): H 9.057 9.057 8.225 0.832 RESID 58 (T): N 114.373 114.373 114.831 -0.458 RESID 58 (T): HA 4.684 4.684 4.493 0.191 RESID 58 (T): CA 59.837 59.837 60.775 -0.938 RESID 58 (T): CB 71.774 71.774 68.683 3.091 RESID 58 (T): H 8.645 8.645 7.986 0.659 RESID 59 (P): HA 4.116 4.116 4.079 0.037 RESID 59 (P): C 176.717 176.717 176.348 0.369 RESID 59 (P): CA 67.329 67.329 64.951 2.378 RESID 59 (P): CB 36.396 36.396 31.150 5.246 RESID 60 (Y): N 113.100 113.100 113.504 -0.404 RESID 60 (Y): HA 4.433 4.433 4.377 0.056 RESID 60 (Y): C 175.684 175.684 176.309 -0.625 RESID 60 (Y): CA 59.054 59.054 57.631 1.423 RESID 60 (Y): CB 42.345 42.345 37.946 4.399 RESID 60 (Y): H 7.057 7.057 7.008 0.049 RESID 61 (D): N 118.239 118.239 117.548 0.691 RESID 61 (D): HA 4.707 4.707 4.322 0.385 RESID 61 (D): C 175.155 175.155 176.355 -1.200 RESID 61 (D): CA 57.236 57.236 55.216 2.020 RESID 61 (D): CB 45.118 45.118 40.019 5.099 RESID 61 (D): H 7.349 7.349 8.319 -0.970 RESID 62 (L): N 124.571 124.571 117.220 7.351 RESID 62 (L): HA 4.400 4.400 4.454 -0.054 RESID 62 (L): C 176.534 176.534 177.853 -1.319 RESID 62 (L): CA 57.064 57.064 56.587 0.477 RESID 62 (L): CB 45.466 45.466 41.956 3.510 RESID 62 (L): H 8.713 8.713 8.353 0.360 RESID 63 (S): N 113.199 113.199 110.380 2.819 RESID 63 (S): HA 4.672 4.672 4.627 0.045 RESID 63 (S): C 174.199 174.199 173.582 0.617 RESID 63 (S): CA 60.593 60.593 58.302 2.291 RESID 63 (S): CB 69.233 69.233 65.466 3.767 RESID 63 (S): H 8.515 8.515 8.424 0.091 RESID 64 (K): N 122.388 122.388 121.551 0.837 RESID 64 (K): HA 5.463 5.463 5.048 0.415 RESID 64 (K): C 174.870 174.870 175.896 -1.026 RESID 64 (K): CA 55.588 55.588 55.214 0.374 RESID 64 (K): CB 41.159 41.159 35.749 5.410 RESID 64 (K): H 7.646 7.646 7.828 -0.182 RESID 65 (G): N 103.185 103.185 108.226 -5.041 RESID 65 (G): C 171.434 171.434 172.259 -0.825 RESID 65 (G): CA 48.285 48.285 45.323 2.962 RESID 65 (G): H 7.803 7.803 8.945 -1.142 RESID 66 (R): N 118.652 118.652 117.041 1.611 RESID 66 (R): HA 4.966 4.966 4.827 0.139 RESID 66 (R): C 175.315 175.315 174.385 0.930 RESID 66 (R): CA 54.935 54.935 54.636 0.299 RESID 66 (R): CB 37.020 37.020 33.899 3.121 RESID 66 (R): H 8.468 8.468 8.342 0.126 RESID 67 (I): N 125.685 125.685 122.146 3.539 RESID 67 (I): HA 4.523 4.523 4.982 -0.459 RESID 67 (I): C 175.888 175.888 175.260 0.628 RESID 67 (I): CA 64.978 64.978 60.423 4.555 RESID 67 (I): CB 43.673 43.673 40.740 2.933 RESID 67 (I): H 9.078 9.078 7.998 1.080 RESID 68 (T): N 117.575 117.575 118.808 -1.233 RESID 68 (T): HA 4.485 4.485 4.616 -0.131 RESID 68 (T): C 174.989 174.989 173.242 1.747 RESID 68 (T): CA 64.174 64.174 61.586 2.588 RESID 68 (T): CB 72.920 72.920 69.963 2.957 RESID 68 (T): H 8.649 8.649 8.327 0.322 RESID 69 (Y): N 122.143 122.143 120.729 1.414 RESID 69 (Y): HA 4.591 4.591 4.394 0.197 RESID 69 (Y): C 172.880 172.880 172.617 0.263 RESID 69 (Y): CA 62.804 62.804 58.697 4.106 RESID 69 (Y): CB 45.410 45.410 40.273 5.138 RESID 69 (Y): H 7.538 7.538 8.296 -0.758 RESID 70 (R): N 126.202 126.202 124.659 1.543 RESID 70 (R): HA 4.616 4.616 5.339 -0.723 RESID 70 (R): C 173.644 173.644 173.388 0.256 RESID 70 (R): CA 57.871 57.871 53.798 4.073 RESID 70 (R): CB 36.386 36.386 33.794 2.592 RESID 70 (R): H 7.716 7.716 7.552 0.164 RESID 71 (A): N 128.442 128.442 124.685 3.757 RESID 71 (A): HA 4.096 4.096 4.650 -0.554 RESID 71 (A): C 176.753 176.753 175.001 1.752 RESID 71 (A): CA 55.266 55.266 50.306 4.960 RESID 71 (A): CB 21.211 21.211 22.668 -1.456 RESID 71 (A): H 8.456 8.456 8.919 -0.463 N HA C CA CB H RESID 3 (K): 2.837 0.247 0.948 2.607 5.553 0.133 RESID 4 (E): 0.532 0.030 0.160 3.667 3.682 0.214 RESID 5 (D): 1.823 0.195 0.690 2.363 4.240 0.338 RESID 6 (S): -1.226 0.188 0.310 3.846 4.672 -0.430 RESID 7 (F): 0.004 0.109 -0.387 1.231 1.744 0.452 RESID 8 (E): -1.101 0.520 0.715 1.384 5.464 0.615 RESID 9 (M): -1.079 0.043 0.203 2.408 5.464 0.232 RESID 10 (E): -1.317 -0.127 -0.612 0.538 5.130 0.171 RESID 11 (G): -2.506 ----- -1.356 3.035 ----- -0.209 RESID 12 (T): -1.417 0.130 0.369 2.372 3.623 0.332 RESID 13 (V): 2.127 -0.612 2.000 6.121 4.520 0.938 RESID 14 (V): 0.477 0.075 0.784 2.719 4.424 1.166 RESID 15 (D): -5.458 0.255 0.273 2.565 2.173 -0.239 RESID 16 (T): 1.683 -0.226 -1.206 2.863 2.296 0.292 RESID 17 (L): 2.971 -0.281 ----- 1.469 -0.764 -0.114 RESID 18 (P): ----- -0.164 -0.492 2.585 4.343 ----- RESID 19 (N): -3.176 -0.220 0.472 3.198 3.074 0.098 RESID 20 (T): 1.993 0.210 -0.317 2.453 2.695 0.268 RESID 21 (M): -1.542 0.444 1.526 0.026 0.897 -0.687 RESID 22 (F): 0.380 -0.189 1.190 2.431 4.772 -0.354 RESID 23 (R): 1.340 0.181 1.911 1.131 1.640 -0.038 RESID 24 (V): 3.293 -0.251 -0.336 2.833 3.290 0.899 RESID 25 (E): 0.801 0.075 0.522 0.638 4.183 0.100 RESID 26 (L): 3.971 0.071 2.003 3.389 5.243 0.844 RESID 27 (E): -0.413 0.231 -0.852 1.770 5.366 0.086 RESID 28 (N): -2.744 0.074 1.406 1.756 4.308 -0.830 RESID 29 (G): 3.381 ----- 0.407 2.550 ----- 0.615 RESID 30 (H): -0.361 -0.341 -0.055 4.109 0.597 -0.619 RESID 31 (V): 3.469 0.545 2.411 1.970 0.871 0.079 RESID 32 (V): -3.596 0.089 0.830 -0.856 3.196 0.353 RESID 33 (T): 1.146 0.104 1.681 3.719 1.513 -0.108 RESID 34 (A): 1.475 0.046 0.898 3.259 2.038 0.399 RESID 35 (H): -1.879 0.299 0.464 2.677 2.936 -0.896 RESID 36 (I): -4.983 0.480 0.807 1.186 1.815 0.665 RESID 37 (S): -1.987 0.161 -0.692 3.473 4.477 0.006 RESID 38 (G): 1.142 ----- 0.201 2.823 ----- 0.350 RESID 39 (K): -0.788 0.203 -0.992 1.889 4.896 0.747 RESID 40 (M): 1.707 0.184 -0.948 -0.993 3.913 -0.107 RESID 41 (R): 0.660 0.160 -0.949 0.098 2.095 0.383 RESID 42 (K): 1.384 -0.067 -1.927 0.034 4.784 0.294 RESID 43 (N): -0.565 0.153 0.559 2.173 5.389 0.347 RESID 44 (Y): 6.808 0.236 0.478 2.259 7.256 0.290 RESID 45 (I): 1.337 -0.207 -1.335 4.215 5.163 -0.149 RESID 46 (R): -1.123 0.051 -1.282 0.744 4.973 -0.121 RESID 47 (I): 5.450 -0.134 -1.615 1.588 3.885 -0.080 RESID 48 (L): 4.875 -0.153 1.888 2.239 3.464 0.379 RESID 49 (T): -0.298 -0.631 0.231 4.896 1.944 0.136 RESID 50 (G): -0.604 ----- 1.564 1.979 ----- 0.113 RESID 51 (D): 0.094 -0.121 0.270 5.134 2.696 0.451 RESID 52 (K): -4.764 0.653 0.817 0.302 4.526 0.412 RESID 53 (V): -3.823 0.038 0.612 0.302 2.495 -0.471 RESID 54 (R): -1.617 0.296 -0.113 1.408 6.254 0.015 RESID 55 (V): -5.484 -0.228 -0.910 -0.553 3.555 0.072 RESID 56 (E): -1.432 -0.284 0.456 1.596 3.523 0.628 RESID 57 (L): 1.284 0.072 -2.173 1.965 3.383 0.832 RESID 58 (T): -0.458 0.191 ----- -0.938 3.091 0.659 RESID 59 (P): ----- 0.037 0.369 2.378 5.246 ----- RESID 60 (Y): -0.404 0.056 -0.625 1.423 4.399 0.049 RESID 61 (D): 0.691 0.385 -1.200 2.020 5.099 -0.970 RESID 62 (L): 7.351 -0.054 -1.319 0.477 3.510 0.360 RESID 63 (S): 2.819 0.045 0.617 2.291 3.767 0.091 RESID 64 (K): 0.837 0.415 -1.026 0.374 5.410 -0.182 RESID 65 (G): -5.041 ----- -0.825 2.962 ----- -1.142 RESID 66 (R): 1.611 0.139 0.930 0.299 3.121 0.126 RESID 67 (I): 3.539 -0.459 0.628 4.555 2.933 1.080 RESID 68 (T): -1.233 -0.131 1.747 2.588 2.957 0.322 RESID 69 (Y): 1.414 0.197 0.263 4.106 5.138 -0.758 RESID 70 (R): 1.543 -0.723 0.256 4.073 2.592 0.164 RESID 71 (A): 3.757 -0.554 1.752 4.960 -1.456 -0.463 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 68 Average Difference: -0.281 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 75 Average Difference: -0.030 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 68 Average Difference: -0.207 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 2.647 ppm Count: 70 Average Difference: -2.177 +/- 1.517 ppm DATA CS_STAT_INFO CB RMS: 3.957 ppm Count: 65 Average Difference: -3.608 +/- 1.638 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 68 Average Difference: -0.134 +/- 0.485 ppm