For BMRB entry 19498: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (S): CA 56.008 56.008 56.976 -0.968 RESID 7 (G): N 109.496 109.496 109.836 -0.340 RESID 7 (G): CA 46.042 46.042 46.902 -0.860 RESID 7 (G): H 8.432 8.432 8.729 -0.297 RESID 8 (N): N 119.432 119.432 119.478 -0.046 RESID 8 (N): HA 4.685 4.685 4.465 0.220 RESID 8 (N): CA 53.922 53.922 54.741 -0.819 RESID 8 (N): CB 37.970 37.970 38.053 -0.083 RESID 8 (N): H 8.367 8.367 8.619 -0.252 RESID 9 (L): N 123.537 123.537 119.235 4.302 RESID 9 (L): HA 3.984 3.984 4.196 -0.212 RESID 9 (L): CA 56.417 56.417 54.484 1.933 RESID 9 (L): CB 41.566 41.566 41.242 0.324 RESID 9 (L): H 7.922 7.922 7.338 0.584 RESID 10 (A): N 122.287 122.287 123.412 -1.125 RESID 10 (A): HA 4.127 4.127 3.980 0.147 RESID 10 (A): CA 55.912 55.912 55.575 0.337 RESID 10 (A): CB 17.998 17.998 18.040 -0.042 RESID 10 (A): H 8.064 8.064 7.605 0.459 RESID 11 (A): N 121.326 121.326 120.099 1.227 RESID 11 (A): HA 4.207 4.207 4.176 0.031 RESID 11 (A): CA 54.960 54.960 54.136 0.824 RESID 11 (A): CB 17.998 17.998 18.379 -0.381 RESID 11 (A): H 8.143 8.143 8.084 0.059 RESID 12 (F): N 122.913 122.913 119.478 3.435 RESID 12 (F): HA 4.411 4.411 4.097 0.314 RESID 12 (F): CA 61.007 61.007 60.978 0.029 RESID 12 (F): CB 39.499 39.499 39.189 0.310 RESID 12 (F): H 7.779 7.779 7.867 -0.088 RESID 13 (K): N 120.689 120.689 118.493 2.196 RESID 13 (K): HA 3.861 3.861 3.991 -0.130 RESID 13 (K): CA 59.099 59.099 58.809 0.290 RESID 13 (K): CB 31.867 31.867 31.299 0.568 RESID 13 (K): H 8.614 8.614 8.665 -0.051 RESID 14 (A): N 122.076 122.076 121.155 0.921 RESID 14 (A): HA 3.182 3.182 4.145 -0.963 RESID 14 (A): CA 55.108 55.108 54.630 0.478 RESID 14 (A): CB 18.120 18.120 17.949 0.171 RESID 14 (A): H 8.178 8.178 7.517 0.661 RESID 15 (A): N 121.714 121.714 120.301 1.413 RESID 15 (A): HA 4.040 4.040 4.064 -0.024 RESID 15 (A): CA 55.158 55.158 54.691 0.467 RESID 15 (A): CB 19.042 19.042 18.059 0.983 RESID 15 (A): H 7.793 7.793 7.697 0.096 RESID 16 (T): N 111.959 111.959 115.193 -3.234 RESID 16 (T): HA 3.705 3.705 3.820 -0.115 RESID 16 (T): CA 66.762 66.762 66.710 0.051 RESID 16 (T): CB 68.213 68.213 68.394 -0.182 RESID 16 (T): H 8.133 8.133 7.646 0.487 RESID 17 (N): N 121.090 121.090 118.412 2.678 RESID 17 (N): HA 4.520 4.520 4.473 0.047 RESID 17 (N): CA 56.191 56.191 55.640 0.551 RESID 17 (N): CB 38.365 38.365 38.388 -0.023 RESID 17 (N): H 8.152 8.152 7.672 0.480 RESID 18 (K): N 119.978 119.978 119.009 0.969 RESID 18 (K): HA 3.914 3.914 3.982 -0.068 RESID 18 (K): CA 59.865 59.865 57.722 2.143 RESID 18 (K): CB 30.999 30.999 31.767 -0.768 RESID 18 (K): H 7.568 7.568 7.738 -0.170 RESID 19 (L): N 117.558 117.558 119.675 -2.117 RESID 19 (L): HA 4.135 4.135 4.042 0.093 RESID 19 (L): CA 58.001 58.001 57.843 0.158 RESID 19 (L): CB 40.823 40.823 41.684 -0.862 RESID 19 (L): H 7.001 7.001 7.506 -0.505 RESID 20 (F): N 121.123 121.123 119.046 2.077 RESID 20 (F): HA 4.873 4.873 4.173 0.700 RESID 20 (F): CA 60.375 60.375 61.307 -0.932 RESID 20 (F): CB 38.480 38.480 39.271 -0.791 RESID 20 (F): H 8.193 8.193 7.691 0.502 RESID 21 (Q): N 118.591 118.591 115.592 2.999 RESID 21 (Q): HA 4.208 4.208 4.131 0.077 RESID 21 (Q): CA 58.055 58.055 57.730 0.325 RESID 21 (Q): CB 28.284 28.284 28.169 0.115 RESID 21 (Q): H 7.918 7.918 8.183 -0.265 RESID 22 (L): N 118.477 118.477 117.882 0.595 RESID 22 (L): HA 4.534 4.534 4.410 0.124 RESID 22 (L): CA 54.033 54.033 54.032 0.001 RESID 22 (L): CB 41.469 41.469 42.719 -1.250 RESID 22 (L): H 7.561 7.561 7.321 0.240 RESID 23 (D): N 115.410 115.410 119.490 -4.080 RESID 23 (D): HA 4.280 4.280 4.107 0.173 RESID 23 (D): CA 55.494 55.494 55.213 0.281 RESID 23 (D): CB 39.317 39.317 39.431 -0.114 RESID 23 (D): H 8.163 8.163 7.729 0.434 RESID 24 (L): N 116.367 116.367 114.770 1.597 RESID 24 (L): HA 4.790 4.790 4.878 -0.088 RESID 24 (L): CA 53.030 53.030 53.252 -0.222 RESID 24 (L): CB 43.867 43.867 43.860 0.007 RESID 24 (L): H 7.136 7.136 7.381 -0.245 RESID 25 (A): N 123.243 123.243 120.397 2.846 RESID 25 (A): HA 4.480 4.480 4.823 -0.343 RESID 25 (A): CA 50.890 50.890 51.599 -0.709 RESID 25 (A): CB 21.655 21.655 22.186 -0.531 RESID 25 (A): H 8.931 8.931 8.372 0.559 RESID 26 (V): N 119.587 119.587 122.623 -3.036 RESID 26 (V): HA 4.889 4.889 5.208 -0.319 RESID 26 (V): CA 61.278 61.278 61.096 0.182 RESID 26 (V): CB 33.310 33.310 35.339 -2.029 RESID 26 (V): H 7.575 7.575 8.374 -0.799 RESID 27 (I): N 130.377 130.377 123.933 6.444 RESID 27 (I): HA 4.489 4.489 4.841 -0.352 RESID 27 (I): CA 60.177 60.177 60.428 -0.251 RESID 27 (I): CB 40.019 40.019 40.898 -0.879 RESID 27 (I): H 9.437 9.437 9.155 0.282 RESID 28 (Y): N 126.844 126.844 122.659 4.185 RESID 28 (Y): HA 5.709 5.709 5.559 0.150 RESID 28 (Y): CA 55.486 55.486 55.280 0.206 RESID 28 (Y): CB 42.019 42.019 41.001 1.018 RESID 28 (Y): H 8.531 8.531 8.369 0.162 RESID 29 (D): N 122.875 122.875 122.555 0.320 RESID 29 (D): HA 4.966 4.966 4.892 0.074 RESID 29 (D): CA 53.659 53.659 53.609 0.050 RESID 29 (D): CB 44.660 44.660 44.140 0.520 RESID 29 (D): H 8.614 8.614 8.983 -0.369 RESID 30 (D): N 119.325 119.325 126.510 -7.185 RESID 30 (D): HA 5.447 5.447 4.859 0.588 RESID 30 (D): CA 53.501 53.501 54.121 -0.620 RESID 30 (D): CB 43.921 43.921 43.137 0.784 RESID 30 (D): H 8.607 8.607 8.630 -0.023 RESID 31 (W): N 120.552 120.552 123.128 -2.576 RESID 31 (W): HA 4.615 4.615 4.151 0.464 RESID 31 (W): CA 58.000 58.000 58.380 -0.380 RESID 31 (W): CB 31.500 31.500 28.512 2.988 RESID 31 (W): H 8.673 8.673 8.810 -0.137 RESID 32 (Y): CA 52.400 52.400 57.683 -5.283 RESID 32 (Y): CB 42.350 42.350 39.697 2.653 RESID 33 (D): CA 52.400 52.400 53.201 -0.801 RESID 33 (D): CB 42.350 42.350 43.200 -0.850 RESID 34 (A): N 126.709 126.709 124.210 2.499 RESID 34 (A): HA 3.845 3.845 4.345 -0.500 RESID 34 (A): CA 58.599 58.599 52.742 5.857 RESID 34 (A): CB 18.610 18.610 19.123 -0.513 RESID 34 (A): H 8.424 8.424 8.352 0.072 RESID 35 (Y): N 117.123 117.123 119.183 -2.060 RESID 35 (Y): HA 4.350 4.350 4.487 -0.137 RESID 35 (Y): CA 60.466 60.466 59.247 1.219 RESID 35 (Y): CB 38.113 38.113 39.323 -1.210 RESID 35 (Y): H 8.334 8.334 8.434 -0.100 RESID 36 (T): N 108.046 108.046 113.083 -5.037 RESID 36 (T): HA 4.018 4.018 4.006 0.012 RESID 36 (T): CA 61.809 61.809 63.061 -1.252 RESID 36 (T): CB 69.926 69.926 69.329 0.597 RESID 36 (T): H 7.563 7.563 7.809 -0.246 RESID 37 (R): N 118.456 118.456 118.843 -0.387 RESID 37 (R): CA 57.001 57.001 56.974 0.027 RESID 37 (R): H 7.952 7.952 8.615 -0.663 RESID 40 (C): CA 56.316 56.316 57.096 -0.780 RESID 40 (C): CB 29.999 29.999 31.085 -1.086 RESID 41 (I): N 121.419 121.419 122.181 -0.762 RESID 41 (I): HA 4.709 4.709 4.505 0.204 RESID 41 (I): CA 60.462 60.462 60.031 0.431 RESID 41 (I): CB 42.309 42.309 38.267 4.042 RESID 41 (I): H 8.459 8.459 8.397 0.062 RESID 42 (R): N 127.916 127.916 127.046 0.870 RESID 42 (R): CA 54.501 54.501 54.933 -0.432 RESID 42 (R): CB 33.204 33.204 32.510 0.694 RESID 42 (R): H 9.004 9.004 8.591 0.413 RESID 43 (L): N 124.715 124.715 125.762 -1.047 RESID 43 (L): HA 5.538 5.538 4.886 0.652 RESID 43 (L): CA 53.266 53.266 54.111 -0.845 RESID 43 (L): CB 46.163 46.163 45.898 0.265 RESID 43 (L): H 8.757 8.757 9.346 -0.589 RESID 44 (R): N 123.499 123.499 127.131 -3.632 RESID 44 (R): HA 5.004 5.004 4.940 0.064 RESID 44 (R): CA 55.508 55.508 54.717 0.791 RESID 44 (R): CB 34.543 34.543 34.351 0.192 RESID 44 (R): H 9.366 9.366 9.340 0.026 RESID 45 (I): N 122.919 122.919 125.568 -2.649 RESID 45 (I): HA 5.260 5.260 5.033 0.227 RESID 45 (I): CA 59.933 59.933 58.839 1.094 RESID 45 (I): CB 39.751 39.751 39.733 0.018 RESID 45 (I): H 8.938 8.938 9.158 -0.220 RESID 46 (E): N 126.745 126.745 123.423 3.322 RESID 46 (E): HA 5.465 5.465 4.870 0.595 RESID 46 (E): CA 53.707 53.707 55.028 -1.321 RESID 46 (E): CB 35.276 35.276 32.763 2.513 RESID 46 (E): H 9.097 9.097 8.201 0.896 RESID 47 (D): N 117.988 117.988 120.472 -2.484 RESID 47 (D): HA 4.976 4.976 4.665 0.311 RESID 47 (D): CA 52.411 52.411 53.092 -0.681 RESID 47 (D): CB 41.609 41.609 42.613 -1.004 RESID 47 (D): H 8.209 8.209 8.302 -0.093 RESID 48 (R): N 117.098 117.098 118.064 -0.966 RESID 48 (R): HA 4.129 4.129 4.369 -0.240 RESID 48 (R): CA 58.323 58.323 57.415 0.908 RESID 48 (R): CB 29.511 29.511 30.340 -0.829 RESID 48 (R): H 8.872 8.872 8.498 0.374 RESID 49 (S): N 115.006 115.006 115.535 -0.529 RESID 49 (S): HA 4.614 4.614 4.451 0.163 RESID 49 (S): CA 58.411 58.411 60.021 -1.610 RESID 49 (S): CB 63.806 63.806 64.768 -0.962 RESID 49 (S): H 8.142 8.142 8.600 -0.458 RESID 50 (G): N 109.042 109.042 107.183 1.859 RESID 50 (G): CA 44.997 44.997 45.292 -0.295 RESID 50 (G): H 8.035 8.035 7.984 0.051 RESID 51 (N): N 119.842 119.842 122.245 -2.403 RESID 51 (N): HA 4.546 4.546 4.617 -0.071 RESID 51 (N): CA 53.419 53.419 53.703 -0.284 RESID 51 (N): CB 38.422 38.422 38.181 0.241 RESID 51 (N): H 8.613 8.613 8.380 0.233 RESID 52 (L): N 124.085 124.085 120.902 3.183 RESID 52 (L): HA 4.142 4.142 4.579 -0.437 RESID 52 (L): CA 56.023 56.023 55.119 0.904 RESID 52 (L): CB 42.353 42.353 42.590 -0.237 RESID 52 (L): H 8.631 8.631 8.206 0.425 RESID 53 (I): N 129.362 129.362 121.818 7.544 RESID 53 (I): HA 4.137 4.137 4.414 -0.277 RESID 53 (I): CA 61.800 61.800 62.043 -0.243 RESID 53 (I): CB 37.256 37.256 38.770 -1.514 RESID 53 (I): H 9.432 9.432 8.505 0.927 RESID 54 (D): N 113.575 113.575 117.126 -3.551 RESID 54 (D): HA 4.847 4.847 4.945 -0.098 RESID 54 (D): CA 53.586 53.586 54.224 -0.638 RESID 54 (D): CB 44.500 44.500 44.508 -0.008 RESID 54 (D): H 7.761 7.761 7.872 -0.111 RESID 55 (T): N 115.783 115.783 115.485 0.298 RESID 55 (T): HA 5.427 5.427 4.977 0.450 RESID 55 (T): CA 59.185 59.185 61.094 -1.909 RESID 55 (T): CB 70.551 70.551 70.697 -0.146 RESID 55 (T): H 10.106 10.106 8.287 1.819 RESID 56 (S): N 119.808 119.808 119.396 0.412 RESID 56 (S): HA 4.135 4.135 4.580 -0.445 RESID 56 (S): CA 58.001 58.001 57.222 0.779 RESID 56 (S): CB 65.039 65.039 64.536 0.503 RESID 56 (S): H 7.872 7.872 9.084 -1.212 RESID 57 (T): N 117.962 117.962 120.866 -2.904 RESID 57 (T): HA 4.964 4.964 4.971 -0.007 RESID 57 (T): CA 61.001 61.001 61.561 -0.560 RESID 57 (T): CB 70.881 70.881 70.022 0.859 RESID 57 (T): H 7.524 7.524 7.946 -0.422 RESID 58 (F): N 123.853 123.853 127.498 -3.645 RESID 58 (F): HA 4.603 4.603 4.751 -0.148 RESID 58 (F): CA 56.648 56.648 57.401 -0.754 RESID 58 (F): CB 43.583 43.583 41.192 2.391 RESID 58 (F): H 8.861 8.861 9.330 -0.469 RESID 59 (Y): N 117.898 117.898 120.998 -3.100 RESID 59 (Y): HA 5.328 5.328 4.892 0.436 RESID 59 (Y): CA 56.221 56.221 57.928 -1.707 RESID 59 (Y): CB 42.106 42.106 39.903 2.203 RESID 59 (Y): H 8.328 8.328 8.414 -0.086 RESID 60 (H): CA 60.065 60.065 55.574 4.491 RESID 60 (H): CB 34.284 34.284 30.881 3.403 RESID 61 (H): N 121.880 121.880 119.531 2.349 RESID 61 (H): CA 58.001 58.001 56.289 1.712 RESID 61 (H): CB 29.999 29.999 30.675 -0.676 RESID 61 (H): H 7.734 7.734 7.708 0.026 RESID 62 (D): N 128.148 128.148 120.231 7.917 RESID 62 (D): HA 4.870 4.870 4.271 0.599 RESID 62 (D): CA 53.348 53.348 55.448 -2.100 RESID 62 (D): CB 42.600 42.600 41.200 1.400 RESID 62 (D): H 11.492 11.492 7.680 3.812 RESID 63 (E): N 126.564 126.564 120.294 6.270 RESID 63 (E): HA 3.795 3.795 3.868 -0.073 RESID 63 (E): CA 59.863 59.863 59.944 -0.081 RESID 63 (E): CB 34.007 34.007 29.243 4.764 RESID 63 (E): H 8.982 8.982 8.767 0.215 RESID 64 (D): N 117.779 117.779 119.642 -1.863 RESID 64 (D): HA 4.401 4.401 4.482 -0.081 RESID 64 (D): CA 57.664 57.664 57.413 0.251 RESID 64 (D): CB 40.369 40.369 40.501 -0.132 RESID 64 (D): H 8.272 8.272 8.500 -0.228 RESID 65 (V): N 121.948 121.948 120.353 1.595 RESID 65 (V): HA 3.386 3.386 3.929 -0.543 RESID 65 (V): CA 65.913 65.913 65.144 0.769 RESID 65 (V): CB 31.465 31.465 31.987 -0.522 RESID 65 (V): H 7.335 7.335 7.668 -0.333 RESID 66 (L): N 120.747 120.747 121.712 -0.965 RESID 66 (L): HA 3.905 3.905 3.967 -0.062 RESID 66 (L): CA 58.076 58.076 58.131 -0.055 RESID 66 (L): CB 42.160 42.160 40.469 1.691 RESID 66 (L): H 8.164 8.164 7.670 0.494 RESID 67 (F): N 116.553 116.553 117.964 -1.411 RESID 67 (F): HA 3.900 3.900 3.974 -0.074 RESID 67 (F): CA 62.849 62.849 62.318 0.531 RESID 67 (F): CB 38.003 38.003 37.900 0.103 RESID 67 (F): H 8.350 8.350 8.461 -0.111 RESID 68 (N): N 121.020 121.020 118.802 2.218 RESID 68 (N): HA 4.415 4.415 4.424 -0.009 RESID 68 (N): CA 56.725 56.725 56.638 0.087 RESID 68 (N): CB 38.071 38.071 38.661 -0.590 RESID 68 (N): H 8.001 8.001 8.005 -0.004 RESID 69 (M): N 120.402 120.402 119.128 1.274 RESID 69 (M): HA 4.011 4.011 4.102 -0.091 RESID 69 (M): CA 59.605 59.605 59.365 0.240 RESID 69 (M): CB 31.867 31.867 32.470 -0.603 RESID 69 (M): H 8.465 8.465 7.991 0.474 RESID 70 (C): N 117.496 117.496 117.393 0.103 RESID 70 (C): CA 63.145 63.145 63.840 -0.695 RESID 70 (C): CB 27.510 27.510 26.746 0.764 RESID 70 (C): H 7.616 7.616 7.910 -0.294 RESID 71 (T): N 118.640 118.640 115.265 3.375 RESID 71 (T): HA 4.270 4.270 4.100 0.170 RESID 71 (T): CA 67.980 67.980 66.276 1.704 RESID 71 (T): CB 67.949 67.949 68.548 -0.599 RESID 71 (T): H 8.509 8.509 8.513 -0.004 RESID 72 (D): HA 4.430 4.430 4.434 -0.004 RESID 72 (D): CA 57.590 57.590 57.789 -0.199 RESID 72 (D): CB 40.415 40.415 40.739 -0.324 RESID 73 (W): N 121.657 121.657 121.377 0.280 RESID 73 (W): HA 4.407 4.407 4.316 0.091 RESID 73 (W): CA 62.951 62.951 61.717 1.234 RESID 73 (W): CB 29.114 29.114 29.734 -0.620 RESID 73 (W): H 7.780 7.780 7.712 0.068 RESID 74 (L): N 118.727 118.727 118.795 -0.068 RESID 74 (L): HA 3.582 3.582 3.520 0.062 RESID 74 (L): CA 58.184 58.184 57.836 0.348 RESID 74 (L): CB 37.610 37.610 41.430 -3.820 RESID 74 (L): H 8.490 8.490 7.694 0.796 RESID 75 (N): N 117.962 117.962 116.626 1.336 RESID 75 (N): HA 4.527 4.527 4.088 0.439 RESID 75 (N): CA 56.501 56.501 55.835 0.666 RESID 75 (N): CB 37.999 37.999 38.818 -0.819 RESID 75 (N): H 8.639 8.639 7.602 1.037 RESID 76 (H): N 120.823 120.823 119.511 1.312 RESID 76 (H): HA 4.450 4.450 4.109 0.341 RESID 76 (H): CA 58.737 58.737 59.354 -0.617 RESID 76 (H): CB 28.007 28.007 29.779 -1.772 RESID 76 (H): H 8.158 8.158 7.476 0.682 RESID 77 (M): N 118.749 118.749 115.846 2.903 RESID 77 (M): HA 4.071 4.071 3.710 0.361 RESID 77 (M): CA 55.827 55.827 57.558 -1.731 RESID 77 (M): CB 29.541 29.541 31.784 -2.243 RESID 77 (M): H 8.404 8.404 7.103 1.301 RESID 78 (Y): N 120.762 120.762 120.202 0.560 RESID 78 (Y): HA 3.662 3.662 3.960 -0.298 RESID 78 (Y): CA 62.640 62.640 60.147 2.493 RESID 78 (Y): CB 37.545 37.545 37.263 0.282 RESID 78 (Y): H 8.322 8.322 7.190 1.132 RESID 79 (D): N 116.578 116.578 116.857 -0.279 RESID 79 (D): HA 4.106 4.106 4.338 -0.232 RESID 79 (D): CA 57.410 57.410 57.171 0.239 RESID 79 (D): CB 40.503 40.503 40.912 -0.409 RESID 79 (D): H 7.460 7.460 7.961 -0.501 RESID 80 (Q): N 116.175 116.175 118.064 -1.889 RESID 80 (Q): HA 4.056 4.056 4.036 0.020 RESID 80 (Q): CA 57.629 57.629 58.439 -0.810 RESID 80 (Q): CB 29.662 29.662 28.584 1.078 RESID 80 (Q): H 7.552 7.552 7.717 -0.165 RESID 81 (L): N 118.398 118.398 116.888 1.510 RESID 81 (L): HA 4.233 4.233 4.253 -0.020 RESID 81 (L): CA 55.461 55.461 56.086 -0.625 RESID 81 (L): CB 42.406 42.406 41.645 0.761 RESID 81 (L): H 7.957 7.957 7.914 0.043 RESID 82 (K): N 119.114 119.114 118.870 0.244 RESID 82 (K): HA 3.841 3.841 4.179 -0.338 RESID 82 (K): CA 58.510 58.510 58.280 0.230 RESID 82 (K): CB 30.922 30.922 32.616 -1.694 RESID 82 (K): H 7.664 7.664 7.500 0.164 RESID 83 (D): N 118.655 118.655 119.636 -0.981 RESID 83 (D): HA 4.819 4.819 4.642 0.177 RESID 83 (D): CA 53.886 53.886 55.249 -1.363 RESID 83 (D): CB 40.986 40.986 41.815 -0.828 RESID 83 (D): H 7.862 7.862 7.938 -0.076 RESID 84 (W): N 121.757 121.757 121.015 0.742 RESID 84 (W): CA 58.462 58.462 57.284 1.178 RESID 84 (W): CB 28.934 28.934 29.617 -0.683 RESID 84 (W): H 7.925 7.925 7.659 0.266 N HA C CA CB H RESID 7 (G): -0.340 ----- ----- -0.860 ----- -0.297 RESID 8 (N): -0.046 0.220 ----- -0.819 -0.083 -0.252 RESID 9 (L): 4.302 -0.212 ----- 1.933 0.324 0.584 RESID 10 (A): -1.125 0.147 ----- 0.337 -0.042 0.459 RESID 11 (A): 1.227 0.031 ----- 0.824 -0.381 0.059 RESID 12 (F): 3.435 0.314 ----- 0.029 0.310 -0.088 RESID 13 (K): 2.196 -0.130 ----- 0.290 0.568 -0.051 RESID 14 (A): 0.921 -0.963 ----- 0.478 0.171 0.661 RESID 15 (A): 1.413 -0.024 ----- 0.467 0.983 0.096 RESID 16 (T): -3.234 -0.115 ----- 0.051 -0.182 0.487 RESID 17 (N): 2.678 0.047 ----- 0.551 -0.023 0.480 RESID 18 (K): 0.969 -0.068 ----- 2.143 -0.768 -0.170 RESID 19 (L): -2.117 0.093 ----- 0.158 -0.862 -0.505 RESID 20 (F): 2.077 0.700 ----- -0.932 -0.791 0.502 RESID 21 (Q): 2.999 0.077 ----- 0.325 0.115 -0.265 RESID 22 (L): 0.595 0.124 ----- 0.001 -1.250 0.240 RESID 23 (D): -4.080 0.173 ----- 0.281 -0.114 0.434 RESID 24 (L): 1.597 -0.088 ----- -0.222 0.007 -0.245 RESID 25 (A): 2.846 -0.343 ----- -0.709 -0.531 0.559 RESID 26 (V): -3.036 -0.319 ----- 0.182 -2.029 -0.799 RESID 27 (I): 6.444 -0.352 ----- -0.251 -0.879 0.282 RESID 28 (Y): 4.185 0.150 ----- 0.206 1.018 0.162 RESID 29 (D): 0.320 0.074 ----- 0.050 0.520 -0.369 RESID 30 (D): -7.185 0.588 ----- -0.620 0.784 -0.023 RESID 31 (W): -2.576 0.464 ----- -0.380 2.988 -0.137 RESID 32 (Y): ----- ----- ----- -5.283 2.653 ----- RESID 33 (D): ----- ----- ----- -0.801 -0.850 ----- RESID 34 (A): 2.499 -0.500 ----- 5.857 -0.513 0.072 RESID 35 (Y): -2.060 -0.137 ----- 1.219 -1.210 -0.100 RESID 36 (T): -5.037 0.012 ----- -1.252 0.597 -0.246 RESID 37 (R): -0.387 ----- ----- 0.027 ----- -0.663 RESID 40 (C): ----- ----- ----- -0.780 -1.086 ----- RESID 41 (I): -0.762 0.204 ----- 0.431 4.042 0.062 RESID 42 (R): 0.870 ----- ----- -0.432 0.694 0.413 RESID 43 (L): -1.047 0.652 ----- -0.845 0.265 -0.589 RESID 44 (R): -3.632 0.064 ----- 0.791 0.192 0.026 RESID 45 (I): -2.649 0.227 ----- 1.094 0.018 -0.220 RESID 46 (E): 3.322 0.595 ----- -1.321 2.513 0.896 RESID 47 (D): -2.484 0.311 ----- -0.681 -1.004 -0.093 RESID 48 (R): -0.966 -0.240 ----- 0.908 -0.829 0.374 RESID 49 (S): -0.529 0.163 ----- -1.610 -0.962 -0.458 RESID 50 (G): 1.859 ----- ----- -0.295 ----- 0.051 RESID 51 (N): -2.403 -0.071 ----- -0.284 0.241 0.233 RESID 52 (L): 3.183 -0.437 ----- 0.904 -0.237 0.425 RESID 53 (I): 7.544 -0.277 ----- -0.243 -1.514 0.927 RESID 54 (D): -3.551 -0.098 ----- -0.638 -0.008 -0.111 RESID 55 (T): 0.298 0.450 ----- -1.909 -0.146 1.819 RESID 56 (S): 0.412 -0.445 ----- 0.779 0.503 -1.212 RESID 57 (T): -2.904 -0.007 ----- -0.560 0.859 -0.422 RESID 58 (F): -3.645 -0.148 ----- -0.754 2.391 -0.469 RESID 59 (Y): -3.100 0.436 ----- -1.707 2.203 -0.086 RESID 60 (H): ----- ----- ----- 4.491 3.403 ----- RESID 61 (H): 2.349 ----- ----- 1.712 -0.676 0.026 RESID 62 (D): 7.917 0.599 ----- -2.100 1.400 3.812 RESID 63 (E): 6.270 -0.073 ----- -0.081 4.764 0.215 RESID 64 (D): -1.863 -0.081 ----- 0.251 -0.132 -0.228 RESID 65 (V): 1.595 -0.543 ----- 0.769 -0.522 -0.333 RESID 66 (L): -0.965 -0.062 ----- -0.055 1.691 0.494 RESID 67 (F): -1.411 -0.074 ----- 0.531 0.103 -0.111 RESID 68 (N): 2.218 -0.009 ----- 0.087 -0.590 -0.004 RESID 69 (M): 1.274 -0.091 ----- 0.240 -0.603 0.474 RESID 70 (C): 0.103 ----- ----- -0.695 0.764 -0.294 RESID 71 (T): 3.375 0.170 ----- 1.704 -0.599 -0.004 RESID 72 (D): ----- -0.004 ----- -0.199 -0.324 ----- RESID 73 (W): 0.280 0.091 ----- 1.234 -0.620 0.068 RESID 74 (L): -0.068 0.062 ----- 0.348 -3.820 0.796 RESID 75 (N): 1.336 0.439 ----- 0.666 -0.819 1.037 RESID 76 (H): 1.312 0.341 ----- -0.617 -1.772 0.682 RESID 77 (M): 2.903 0.361 ----- -1.731 -2.243 1.301 RESID 78 (Y): 0.560 -0.298 ----- 2.493 0.282 1.132 RESID 79 (D): -0.279 -0.232 ----- 0.239 -0.409 -0.501 RESID 80 (Q): -1.889 0.020 ----- -0.810 1.078 -0.165 RESID 81 (L): 1.510 -0.020 ----- -0.625 0.761 0.043 RESID 82 (K): 0.244 -0.338 ----- 0.230 -1.694 0.164 RESID 83 (D): -0.981 0.177 ----- -1.363 -0.828 -0.076 RESID 84 (W): 0.742 ----- ----- 1.178 -0.683 0.266 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 71 Average Difference: -0.364 +/- 2.863 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 69 Average Difference: -0.030 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.383 ppm Count: 77 Average Difference: -0.040 +/- 1.391 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 73 Average Difference: -0.090 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 71 Average Difference: -0.158 +/- 0.669 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (S): CA 56.008 56.008 57.706 -1.698 RESID 7 (G): N 109.496 109.496 108.818 0.678 RESID 7 (G): CA 46.042 46.042 45.759 0.283 RESID 7 (G): H 8.432 8.432 8.430 0.002 RESID 8 (N): N 119.432 119.432 117.647 1.785 RESID 8 (N): HA 4.685 4.685 4.643 0.042 RESID 8 (N): CA 53.922 53.922 52.695 1.227 RESID 8 (N): CB 37.970 37.970 38.831 -0.861 RESID 8 (N): H 8.367 8.367 7.882 0.485 RESID 9 (L): N 123.537 123.537 120.296 3.241 RESID 9 (L): HA 3.984 3.984 4.577 -0.593 RESID 9 (L): CA 56.417 56.417 54.494 1.923 RESID 9 (L): CB 41.566 41.566 41.610 -0.044 RESID 9 (L): H 7.922 7.922 7.729 0.193 RESID 10 (A): N 122.287 122.287 124.059 -1.772 RESID 10 (A): HA 4.127 4.127 3.952 0.175 RESID 10 (A): CA 55.912 55.912 55.108 0.804 RESID 10 (A): CB 17.998 17.998 18.366 -0.368 RESID 10 (A): H 8.064 8.064 8.045 0.019 RESID 11 (A): N 121.326 121.326 119.652 1.674 RESID 11 (A): HA 4.207 4.207 4.234 -0.027 RESID 11 (A): CA 54.960 54.960 53.864 1.096 RESID 11 (A): CB 17.998 17.998 18.424 -0.426 RESID 11 (A): H 8.143 8.143 8.244 -0.101 RESID 12 (F): N 122.913 122.913 119.506 3.407 RESID 12 (F): HA 4.411 4.411 4.206 0.205 RESID 12 (F): CA 61.007 61.007 60.877 0.130 RESID 12 (F): CB 39.499 39.499 39.278 0.221 RESID 12 (F): H 7.779 7.779 8.121 -0.342 RESID 13 (K): N 120.689 120.689 118.400 2.289 RESID 13 (K): HA 3.861 3.861 4.150 -0.289 RESID 13 (K): CA 59.099 59.099 58.735 0.364 RESID 13 (K): CB 31.867 31.867 31.607 0.260 RESID 13 (K): H 8.614 8.614 8.464 0.150 RESID 14 (A): N 122.076 122.076 120.756 1.320 RESID 14 (A): HA 3.182 3.182 4.106 -0.924 RESID 14 (A): CA 55.108 55.108 54.924 0.184 RESID 14 (A): CB 18.120 18.120 18.070 0.050 RESID 14 (A): H 8.178 8.178 8.019 0.159 RESID 15 (A): N 121.714 121.714 119.906 1.808 RESID 15 (A): HA 4.040 4.040 4.068 -0.028 RESID 15 (A): CA 55.158 55.158 54.132 1.026 RESID 15 (A): CB 19.042 19.042 18.156 0.886 RESID 15 (A): H 7.793 7.793 7.409 0.384 RESID 16 (T): N 111.959 111.959 115.966 -4.007 RESID 16 (T): HA 3.705 3.705 3.830 -0.125 RESID 16 (T): CA 66.762 66.762 67.450 -0.688 RESID 16 (T): CB 68.213 68.213 68.525 -0.312 RESID 16 (T): H 8.133 8.133 7.674 0.459 RESID 17 (N): N 121.090 121.090 119.043 2.047 RESID 17 (N): HA 4.520 4.520 4.461 0.059 RESID 17 (N): CA 56.191 56.191 56.177 0.014 RESID 17 (N): CB 38.365 38.365 38.661 -0.296 RESID 17 (N): H 8.152 8.152 7.728 0.424 RESID 18 (K): N 119.978 119.978 119.463 0.515 RESID 18 (K): HA 3.914 3.914 4.210 -0.296 RESID 18 (K): CA 59.865 59.865 58.898 0.967 RESID 18 (K): CB 30.999 30.999 31.450 -0.451 RESID 18 (K): H 7.568 7.568 7.922 -0.354 RESID 19 (L): N 117.558 117.558 119.911 -2.353 RESID 19 (L): HA 4.135 4.135 4.328 -0.193 RESID 19 (L): CA 58.001 58.001 58.583 -0.582 RESID 19 (L): CB 40.823 40.823 42.003 -1.180 RESID 19 (L): H 7.001 7.001 7.532 -0.531 RESID 20 (F): N 121.123 121.123 119.335 1.788 RESID 20 (F): HA 4.873 4.873 4.160 0.713 RESID 20 (F): CA 60.375 60.375 61.259 -0.884 RESID 20 (F): CB 38.480 38.480 38.963 -0.483 RESID 20 (F): H 8.193 8.193 7.659 0.534 RESID 21 (Q): N 118.591 118.591 119.181 -0.590 RESID 21 (Q): HA 4.208 4.208 3.980 0.228 RESID 21 (Q): CA 58.055 58.055 58.658 -0.603 RESID 21 (Q): CB 28.284 28.284 28.885 -0.601 RESID 21 (Q): H 7.918 7.918 7.753 0.165 RESID 22 (L): N 118.477 118.477 117.996 0.481 RESID 22 (L): HA 4.534 4.534 4.458 0.076 RESID 22 (L): CA 54.033 54.033 54.769 -0.736 RESID 22 (L): CB 41.469 41.469 41.517 -0.048 RESID 22 (L): H 7.561 7.561 7.814 -0.253 RESID 23 (D): N 115.410 115.410 118.053 -2.643 RESID 23 (D): HA 4.280 4.280 4.050 0.230 RESID 23 (D): CA 55.494 55.494 55.303 0.191 RESID 23 (D): CB 39.317 39.317 39.334 -0.017 RESID 23 (D): H 8.163 8.163 7.648 0.515 RESID 24 (L): N 116.367 116.367 116.272 0.095 RESID 24 (L): HA 4.790 4.790 4.868 -0.078 RESID 24 (L): CA 53.030 53.030 53.302 -0.272 RESID 24 (L): CB 43.867 43.867 44.231 -0.364 RESID 24 (L): H 7.136 7.136 7.856 -0.720 RESID 25 (A): N 123.243 123.243 120.314 2.929 RESID 25 (A): HA 4.480 4.480 4.750 -0.270 RESID 25 (A): CA 50.890 50.890 51.793 -0.903 RESID 25 (A): CB 21.655 21.655 21.880 -0.225 RESID 25 (A): H 8.931 8.931 8.206 0.725 RESID 26 (V): N 119.587 119.587 120.194 -0.607 RESID 26 (V): HA 4.889 4.889 4.699 0.190 RESID 26 (V): CA 61.278 61.278 61.007 0.271 RESID 26 (V): CB 33.310 33.310 35.483 -2.173 RESID 26 (V): H 7.575 7.575 8.381 -0.806 RESID 27 (I): N 130.377 130.377 122.766 7.611 RESID 27 (I): HA 4.489 4.489 4.795 -0.306 RESID 27 (I): CA 60.177 60.177 60.406 -0.229 RESID 27 (I): CB 40.019 40.019 40.823 -0.804 RESID 27 (I): H 9.437 9.437 8.091 1.346 RESID 28 (Y): N 126.844 126.844 122.284 4.560 RESID 28 (Y): HA 5.709 5.709 5.673 0.036 RESID 28 (Y): CA 55.486 55.486 55.188 0.298 RESID 28 (Y): CB 42.019 42.019 40.317 1.702 RESID 28 (Y): H 8.531 8.531 8.208 0.323 RESID 29 (D): N 122.875 122.875 124.914 -2.039 RESID 29 (D): HA 4.966 4.966 4.691 0.275 RESID 29 (D): CA 53.659 53.659 53.820 -0.161 RESID 29 (D): CB 44.660 44.660 44.277 0.383 RESID 29 (D): H 8.614 8.614 8.883 -0.269 RESID 30 (D): N 119.325 119.325 119.471 -0.146 RESID 30 (D): HA 5.447 5.447 4.996 0.451 RESID 30 (D): CA 53.501 53.501 53.373 0.127 RESID 30 (D): CB 43.921 43.921 42.594 1.327 RESID 30 (D): H 8.607 8.607 7.773 0.834 RESID 31 (W): N 120.552 120.552 123.819 -3.267 RESID 31 (W): HA 4.615 4.615 4.869 -0.254 RESID 31 (W): CA 58.000 58.000 57.597 0.403 RESID 31 (W): CB 31.500 31.500 32.203 -0.703 RESID 31 (W): H 8.673 8.673 8.443 0.230 RESID 32 (Y): CA 52.400 52.400 57.991 -5.591 RESID 32 (Y): CB 42.350 42.350 37.812 4.537 RESID 33 (D): CA 52.400 52.400 53.783 -1.383 RESID 33 (D): CB 42.350 42.350 41.620 0.730 RESID 34 (A): N 126.709 126.709 123.972 2.737 RESID 34 (A): HA 3.845 3.845 4.183 -0.338 RESID 34 (A): CA 58.599 58.599 52.452 6.147 RESID 34 (A): CB 18.610 18.610 18.122 0.488 RESID 34 (A): H 8.424 8.424 7.880 0.544 RESID 35 (Y): N 117.123 117.123 127.310 -10.187 RESID 35 (Y): HA 4.350 4.350 4.015 0.335 RESID 35 (Y): CA 60.466 60.466 61.043 -0.577 RESID 35 (Y): CB 38.113 38.113 38.392 -0.279 RESID 35 (Y): H 8.334 8.334 8.393 -0.059 RESID 36 (T): N 108.046 108.046 113.797 -5.751 RESID 36 (T): HA 4.018 4.018 4.287 -0.269 RESID 36 (T): CA 61.809 61.809 63.000 -1.191 RESID 36 (T): CB 69.926 69.926 68.689 1.236 RESID 36 (T): H 7.563 7.563 8.299 -0.736 RESID 37 (R): N 118.456 118.456 120.461 -2.005 RESID 37 (R): CA 57.001 57.001 54.498 2.503 RESID 37 (R): H 7.952 7.952 7.195 0.757 RESID 40 (C): CA 56.316 56.316 58.201 -1.885 RESID 40 (C): CB 29.999 29.999 30.588 -0.589 RESID 41 (I): N 121.419 121.419 121.979 -0.560 RESID 41 (I): HA 4.709 4.709 4.508 0.201 RESID 41 (I): CA 60.462 60.462 60.922 -0.460 RESID 41 (I): CB 42.309 42.309 38.575 3.734 RESID 41 (I): H 8.459 8.459 7.739 0.720 RESID 42 (R): N 127.916 127.916 127.106 0.810 RESID 42 (R): CA 54.501 54.501 54.478 0.023 RESID 42 (R): CB 33.204 33.204 32.334 0.870 RESID 42 (R): H 9.004 9.004 9.055 -0.051 RESID 43 (L): N 124.715 124.715 126.119 -1.404 RESID 43 (L): HA 5.538 5.538 5.200 0.338 RESID 43 (L): CA 53.266 53.266 54.344 -1.078 RESID 43 (L): CB 46.163 46.163 43.553 2.610 RESID 43 (L): H 8.757 8.757 9.094 -0.337 RESID 44 (R): N 123.499 123.499 125.472 -1.973 RESID 44 (R): HA 5.004 5.004 5.046 -0.042 RESID 44 (R): CA 55.508 55.508 54.951 0.557 RESID 44 (R): CB 34.543 34.543 33.514 1.028 RESID 44 (R): H 9.366 9.366 8.695 0.671 RESID 45 (I): N 122.919 122.919 127.122 -4.203 RESID 45 (I): HA 5.260 5.260 4.604 0.656 RESID 45 (I): CA 59.933 59.933 58.913 1.020 RESID 45 (I): CB 39.751 39.751 39.571 0.180 RESID 45 (I): H 8.938 8.938 8.527 0.411 RESID 46 (E): N 126.745 126.745 125.914 0.831 RESID 46 (E): HA 5.465 5.465 4.542 0.923 RESID 46 (E): CA 53.707 53.707 55.420 -1.714 RESID 46 (E): CB 35.276 35.276 32.989 2.288 RESID 46 (E): H 9.097 9.097 8.657 0.440 RESID 47 (D): N 117.988 117.988 125.052 -7.064 RESID 47 (D): HA 4.976 4.976 4.793 0.183 RESID 47 (D): CA 52.411 52.411 53.544 -1.133 RESID 47 (D): CB 41.609 41.609 42.998 -1.389 RESID 47 (D): H 8.209 8.209 8.645 -0.436 RESID 48 (R): N 117.098 117.098 120.461 -3.363 RESID 48 (R): HA 4.129 4.129 4.290 -0.161 RESID 48 (R): CA 58.323 58.323 56.801 1.522 RESID 48 (R): CB 29.511 29.511 29.568 -0.057 RESID 48 (R): H 8.872 8.872 8.628 0.244 RESID 49 (S): N 115.006 115.006 113.448 1.558 RESID 49 (S): HA 4.614 4.614 4.602 0.012 RESID 49 (S): CA 58.411 58.411 57.126 1.285 RESID 49 (S): CB 63.806 63.806 65.326 -1.520 RESID 49 (S): H 8.142 8.142 7.783 0.359 RESID 50 (G): N 109.042 109.042 109.949 -0.907 RESID 50 (G): CA 44.997 44.997 45.729 -0.732 RESID 50 (G): H 8.035 8.035 8.748 -0.713 RESID 51 (N): N 119.842 119.842 120.315 -0.473 RESID 51 (N): HA 4.546 4.546 4.832 -0.286 RESID 51 (N): CA 53.419 53.419 52.551 0.868 RESID 51 (N): CB 38.422 38.422 39.593 -1.171 RESID 51 (N): H 8.613 8.613 8.332 0.281 RESID 52 (L): N 124.085 124.085 118.045 6.040 RESID 52 (L): HA 4.142 4.142 3.993 0.149 RESID 52 (L): CA 56.023 56.023 55.521 0.502 RESID 52 (L): CB 42.353 42.353 40.093 2.260 RESID 52 (L): H 8.631 8.631 7.577 1.054 RESID 53 (I): N 129.362 129.362 122.466 6.896 RESID 53 (I): HA 4.137 4.137 4.017 0.120 RESID 53 (I): CA 61.800 61.800 62.036 -0.236 RESID 53 (I): CB 37.256 37.256 38.144 -0.888 RESID 53 (I): H 9.432 9.432 8.442 0.990 RESID 54 (D): N 113.575 113.575 115.585 -2.010 RESID 54 (D): HA 4.847 4.847 4.897 -0.050 RESID 54 (D): CA 53.586 53.586 54.180 -0.594 RESID 54 (D): CB 44.500 44.500 43.619 0.881 RESID 54 (D): H 7.761 7.761 8.157 -0.396 RESID 55 (T): N 115.783 115.783 113.161 2.622 RESID 55 (T): HA 5.427 5.427 5.345 0.082 RESID 55 (T): CA 59.185 59.185 60.822 -1.637 RESID 55 (T): CB 70.551 70.551 71.953 -1.402 RESID 55 (T): H 10.106 10.106 8.249 1.857 RESID 56 (S): N 119.808 119.808 119.647 0.161 RESID 56 (S): HA 4.135 4.135 4.455 -0.320 RESID 56 (S): CA 58.001 58.001 57.599 0.402 RESID 56 (S): CB 65.039 65.039 66.170 -1.131 RESID 56 (S): H 7.872 7.872 9.068 -1.196 RESID 57 (T): N 117.962 117.962 120.380 -2.418 RESID 57 (T): HA 4.964 4.964 4.870 0.094 RESID 57 (T): CA 61.001 61.001 61.779 -0.778 RESID 57 (T): CB 70.881 70.881 70.082 0.799 RESID 57 (T): H 7.524 7.524 8.091 -0.567 RESID 58 (F): N 123.853 123.853 127.060 -3.207 RESID 58 (F): HA 4.603 4.603 4.632 -0.029 RESID 58 (F): CA 56.648 56.648 57.249 -0.601 RESID 58 (F): CB 43.583 43.583 41.340 2.243 RESID 58 (F): H 8.861 8.861 9.270 -0.409 RESID 59 (Y): N 117.898 117.898 120.564 -2.666 RESID 59 (Y): HA 5.328 5.328 5.011 0.317 RESID 59 (Y): CA 56.221 56.221 57.843 -1.622 RESID 59 (Y): CB 42.106 42.106 39.509 2.597 RESID 59 (Y): H 8.328 8.328 8.361 -0.033 RESID 60 (H): CA 60.065 60.065 56.324 3.741 RESID 60 (H): CB 34.284 34.284 30.505 3.780 RESID 61 (H): N 121.880 121.880 120.980 0.900 RESID 61 (H): CA 58.001 58.001 56.350 1.651 RESID 61 (H): CB 29.999 29.999 30.632 -0.633 RESID 61 (H): H 7.734 7.734 8.746 -1.012 RESID 62 (D): N 128.148 128.148 120.207 7.941 RESID 62 (D): HA 4.870 4.870 4.356 0.514 RESID 62 (D): CA 53.348 53.348 55.381 -2.033 RESID 62 (D): CB 42.600 42.600 41.886 0.714 RESID 62 (D): H 11.492 11.492 7.892 3.600 RESID 63 (E): N 126.564 126.564 120.042 6.522 RESID 63 (E): HA 3.795 3.795 4.101 -0.306 RESID 63 (E): CA 59.863 59.863 58.627 1.236 RESID 63 (E): CB 34.007 34.007 29.862 4.145 RESID 63 (E): H 8.982 8.982 8.770 0.212 RESID 64 (D): N 117.779 117.779 121.243 -3.464 RESID 64 (D): HA 4.401 4.401 4.383 0.018 RESID 64 (D): CA 57.664 57.664 57.623 0.041 RESID 64 (D): CB 40.369 40.369 40.932 -0.563 RESID 64 (D): H 8.272 8.272 8.039 0.233 RESID 65 (V): N 121.948 121.948 120.327 1.621 RESID 65 (V): HA 3.386 3.386 3.785 -0.399 RESID 65 (V): CA 65.913 65.913 65.415 0.498 RESID 65 (V): CB 31.465 31.465 31.998 -0.533 RESID 65 (V): H 7.335 7.335 7.490 -0.155 RESID 66 (L): N 120.747 120.747 121.406 -0.659 RESID 66 (L): HA 3.905 3.905 3.947 -0.042 RESID 66 (L): CA 58.076 58.076 57.874 0.202 RESID 66 (L): CB 42.160 42.160 40.815 1.345 RESID 66 (L): H 8.164 8.164 7.551 0.613 RESID 67 (F): N 116.553 116.553 118.221 -1.668 RESID 67 (F): HA 3.900 3.900 4.076 -0.176 RESID 67 (F): CA 62.849 62.849 62.770 0.079 RESID 67 (F): CB 38.003 38.003 38.291 -0.288 RESID 67 (F): H 8.350 8.350 8.692 -0.342 RESID 68 (N): N 121.020 121.020 118.466 2.554 RESID 68 (N): HA 4.415 4.415 4.451 -0.036 RESID 68 (N): CA 56.725 56.725 56.152 0.573 RESID 68 (N): CB 38.071 38.071 38.399 -0.328 RESID 68 (N): H 8.001 8.001 7.991 0.010 RESID 69 (M): N 120.402 120.402 119.181 1.221 RESID 69 (M): HA 4.011 4.011 4.078 -0.067 RESID 69 (M): CA 59.605 59.605 59.581 0.024 RESID 69 (M): CB 31.867 31.867 32.547 -0.680 RESID 69 (M): H 8.465 8.465 8.091 0.374 RESID 70 (C): N 117.496 117.496 117.965 -0.469 RESID 70 (C): CA 63.145 63.145 64.455 -1.310 RESID 70 (C): CB 27.510 27.510 26.801 0.709 RESID 70 (C): H 7.616 7.616 7.797 -0.181 RESID 71 (T): N 118.640 118.640 115.083 3.557 RESID 71 (T): HA 4.270 4.270 3.887 0.383 RESID 71 (T): CA 67.980 67.980 66.530 1.450 RESID 71 (T): CB 67.949 67.949 68.451 -0.502 RESID 71 (T): H 8.509 8.509 8.055 0.454 RESID 72 (D): HA 4.430 4.430 4.389 0.041 RESID 72 (D): CA 57.590 57.590 57.559 0.031 RESID 72 (D): CB 40.415 40.415 40.743 -0.328 RESID 73 (W): N 121.657 121.657 121.696 -0.039 RESID 73 (W): HA 4.407 4.407 4.252 0.155 RESID 73 (W): CA 62.951 62.951 61.598 1.353 RESID 73 (W): CB 29.114 29.114 29.593 -0.479 RESID 73 (W): H 7.780 7.780 7.953 -0.173 RESID 74 (L): N 118.727 118.727 118.593 0.134 RESID 74 (L): HA 3.582 3.582 3.786 -0.204 RESID 74 (L): CA 58.184 58.184 58.309 -0.125 RESID 74 (L): CB 37.610 37.610 41.667 -4.057 RESID 74 (L): H 8.490 8.490 8.250 0.240 RESID 75 (N): N 117.962 117.962 116.157 1.805 RESID 75 (N): HA 4.527 4.527 4.504 0.023 RESID 75 (N): CA 56.501 56.501 56.009 0.492 RESID 75 (N): CB 37.999 37.999 38.620 -0.621 RESID 75 (N): H 8.639 8.639 7.809 0.830 RESID 76 (H): N 120.823 120.823 118.830 1.993 RESID 76 (H): HA 4.450 4.450 4.194 0.256 RESID 76 (H): CA 58.737 58.737 59.244 -0.507 RESID 76 (H): CB 28.007 28.007 29.860 -1.853 RESID 76 (H): H 8.158 8.158 7.807 0.351 RESID 77 (M): N 118.749 118.749 115.207 3.542 RESID 77 (M): HA 4.071 4.071 3.767 0.304 RESID 77 (M): CA 55.827 55.827 57.463 -1.636 RESID 77 (M): CB 29.541 29.541 31.831 -2.290 RESID 77 (M): H 8.404 8.404 7.195 1.209 RESID 78 (Y): N 120.762 120.762 119.909 0.853 RESID 78 (Y): HA 3.662 3.662 3.969 -0.307 RESID 78 (Y): CA 62.640 62.640 62.459 0.181 RESID 78 (Y): CB 37.545 37.545 37.548 -0.003 RESID 78 (Y): H 8.322 8.322 7.657 0.665 RESID 79 (D): N 116.578 116.578 118.049 -1.471 RESID 79 (D): HA 4.106 4.106 4.310 -0.204 RESID 79 (D): CA 57.410 57.410 57.708 -0.298 RESID 79 (D): CB 40.503 40.503 40.106 0.397 RESID 79 (D): H 7.460 7.460 8.242 -0.782 RESID 80 (Q): N 116.175 116.175 119.663 -3.488 RESID 80 (Q): HA 4.056 4.056 4.097 -0.041 RESID 80 (Q): CA 57.629 57.629 58.368 -0.739 RESID 80 (Q): CB 29.662 29.662 28.627 1.036 RESID 80 (Q): H 7.552 7.552 7.722 -0.170 RESID 81 (L): N 118.398 118.398 118.704 -0.306 RESID 81 (L): HA 4.233 4.233 4.050 0.183 RESID 81 (L): CA 55.461 55.461 57.395 -1.934 RESID 81 (L): CB 42.406 42.406 41.975 0.430 RESID 81 (L): H 7.957 7.957 7.684 0.273 RESID 82 (K): N 119.114 119.114 118.904 0.210 RESID 82 (K): HA 3.841 3.841 4.032 -0.191 RESID 82 (K): CA 58.510 58.510 59.799 -1.289 RESID 82 (K): CB 30.922 30.922 32.408 -1.486 RESID 82 (K): H 7.664 7.664 7.885 -0.221 RESID 83 (D): N 118.655 118.655 116.376 2.279 RESID 83 (D): HA 4.819 4.819 4.726 0.093 RESID 83 (D): CA 53.886 53.886 54.229 -0.343 RESID 83 (D): CB 40.986 40.986 40.915 0.071 RESID 83 (D): H 7.862 7.862 7.712 0.150 RESID 84 (W): N 121.757 121.757 122.251 -0.494 RESID 84 (W): CA 58.462 58.462 57.136 1.326 RESID 84 (W): CB 28.934 28.934 30.362 -1.428 RESID 84 (W): H 7.925 7.925 7.463 0.462 N HA C CA CB H RESID 7 (G): 0.678 ----- ----- 0.283 ----- 0.002 RESID 8 (N): 1.785 0.042 ----- 1.227 -0.861 0.485 RESID 9 (L): 3.241 -0.593 ----- 1.923 -0.044 0.193 RESID 10 (A): -1.772 0.175 ----- 0.804 -0.368 0.019 RESID 11 (A): 1.674 -0.027 ----- 1.096 -0.426 -0.101 RESID 12 (F): 3.407 0.205 ----- 0.130 0.221 -0.342 RESID 13 (K): 2.289 -0.289 ----- 0.364 0.260 0.150 RESID 14 (A): 1.320 -0.924 ----- 0.184 0.050 0.159 RESID 15 (A): 1.808 -0.028 ----- 1.026 0.886 0.384 RESID 16 (T): -4.007 -0.125 ----- -0.688 -0.312 0.459 RESID 17 (N): 2.047 0.059 ----- 0.014 -0.296 0.424 RESID 18 (K): 0.515 -0.296 ----- 0.967 -0.451 -0.354 RESID 19 (L): -2.353 -0.193 ----- -0.582 -1.180 -0.531 RESID 20 (F): 1.788 0.713 ----- -0.884 -0.483 0.534 RESID 21 (Q): -0.590 0.228 ----- -0.603 -0.601 0.165 RESID 22 (L): 0.481 0.076 ----- -0.736 -0.048 -0.253 RESID 23 (D): -2.643 0.230 ----- 0.191 -0.017 0.515 RESID 24 (L): 0.095 -0.078 ----- -0.272 -0.364 -0.720 RESID 25 (A): 2.929 -0.270 ----- -0.903 -0.225 0.725 RESID 26 (V): -0.607 0.190 ----- 0.271 -2.173 -0.806 RESID 27 (I): 7.611 -0.306 ----- -0.229 -0.804 1.346 RESID 28 (Y): 4.560 0.036 ----- 0.298 1.702 0.323 RESID 29 (D): -2.039 0.275 ----- -0.161 0.383 -0.269 RESID 30 (D): -0.146 0.451 ----- 0.127 1.327 0.834 RESID 31 (W): -3.267 -0.254 ----- 0.403 -0.703 0.230 RESID 32 (Y): ----- ----- ----- -5.591 4.537 ----- RESID 33 (D): ----- ----- ----- -1.383 0.730 ----- RESID 34 (A): 2.737 -0.338 ----- 6.147 0.488 0.544 RESID 35 (Y): -10.187 0.335 ----- -0.577 -0.279 -0.059 RESID 36 (T): -5.751 -0.269 ----- -1.191 1.236 -0.736 RESID 37 (R): -2.005 ----- ----- 2.503 ----- 0.757 RESID 40 (C): ----- ----- ----- -1.885 -0.589 ----- RESID 41 (I): -0.560 0.201 ----- -0.460 3.734 0.720 RESID 42 (R): 0.810 ----- ----- 0.023 0.870 -0.051 RESID 43 (L): -1.404 0.338 ----- -1.078 2.610 -0.337 RESID 44 (R): -1.973 -0.042 ----- 0.557 1.028 0.671 RESID 45 (I): -4.203 0.656 ----- 1.020 0.180 0.411 RESID 46 (E): 0.831 0.923 ----- -1.714 2.288 0.440 RESID 47 (D): -7.064 0.183 ----- -1.133 -1.389 -0.436 RESID 48 (R): -3.363 -0.161 ----- 1.522 -0.057 0.244 RESID 49 (S): 1.558 0.012 ----- 1.285 -1.520 0.359 RESID 50 (G): -0.907 ----- ----- -0.732 ----- -0.713 RESID 51 (N): -0.473 -0.286 ----- 0.868 -1.171 0.281 RESID 52 (L): 6.040 0.149 ----- 0.502 2.260 1.054 RESID 53 (I): 6.896 0.120 ----- -0.236 -0.888 0.990 RESID 54 (D): -2.010 -0.050 ----- -0.594 0.881 -0.396 RESID 55 (T): 2.622 0.082 ----- -1.637 -1.402 1.857 RESID 56 (S): 0.161 -0.320 ----- 0.402 -1.131 -1.196 RESID 57 (T): -2.418 0.094 ----- -0.778 0.799 -0.567 RESID 58 (F): -3.207 -0.029 ----- -0.601 2.243 -0.409 RESID 59 (Y): -2.666 0.317 ----- -1.622 2.597 -0.033 RESID 60 (H): ----- ----- ----- 3.741 3.780 ----- RESID 61 (H): 0.900 ----- ----- 1.651 -0.633 -1.012 RESID 62 (D): 7.941 0.514 ----- -2.033 0.714 3.600 RESID 63 (E): 6.522 -0.306 ----- 1.236 4.145 0.212 RESID 64 (D): -3.464 0.018 ----- 0.041 -0.563 0.233 RESID 65 (V): 1.621 -0.399 ----- 0.498 -0.533 -0.155 RESID 66 (L): -0.659 -0.042 ----- 0.202 1.345 0.613 RESID 67 (F): -1.668 -0.176 ----- 0.079 -0.288 -0.342 RESID 68 (N): 2.554 -0.036 ----- 0.573 -0.328 0.010 RESID 69 (M): 1.221 -0.067 ----- 0.024 -0.680 0.374 RESID 70 (C): -0.469 ----- ----- -1.310 0.709 -0.181 RESID 71 (T): 3.557 0.383 ----- 1.450 -0.502 0.454 RESID 72 (D): ----- 0.041 ----- 0.031 -0.328 ----- RESID 73 (W): -0.039 0.155 ----- 1.353 -0.479 -0.173 RESID 74 (L): 0.134 -0.204 ----- -0.125 -4.057 0.240 RESID 75 (N): 1.805 0.023 ----- 0.492 -0.621 0.830 RESID 76 (H): 1.993 0.256 ----- -0.507 -1.853 0.351 RESID 77 (M): 3.542 0.304 ----- -1.636 -2.290 1.209 RESID 78 (Y): 0.853 -0.307 ----- 0.181 -0.003 0.665 RESID 79 (D): -1.471 -0.204 ----- -0.298 0.397 -0.782 RESID 80 (Q): -3.488 -0.041 ----- -0.739 1.036 -0.170 RESID 81 (L): -0.306 0.183 ----- -1.934 0.430 0.273 RESID 82 (K): 0.210 -0.191 ----- -1.289 -1.486 -0.221 RESID 83 (D): 2.279 0.093 ----- -0.343 0.071 0.150 RESID 84 (W): -0.494 ----- ----- 1.326 -1.428 0.462 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 71 Average Difference: -0.216 +/- 3.207 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 69 Average Difference: -0.026 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.431 ppm Count: 77 Average Difference: 0.015 +/- 1.440 ppm DATA CS_STAT_INFO CB RMS: 1.490 ppm Count: 73 Average Difference: -0.138 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 71 Average Difference: -0.192 +/- 0.698 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (S): CA 56.008 56.008 57.570 -1.562 RESID 7 (G): N 109.496 109.496 108.471 1.025 RESID 7 (G): CA 46.042 46.042 46.216 -0.174 RESID 7 (G): H 8.432 8.432 8.587 -0.155 RESID 8 (N): N 119.432 119.432 117.173 2.259 RESID 8 (N): HA 4.685 4.685 4.767 -0.082 RESID 8 (N): CA 53.922 53.922 53.540 0.382 RESID 8 (N): CB 37.970 37.970 38.804 -0.834 RESID 8 (N): H 8.367 8.367 8.222 0.145 RESID 9 (L): N 123.537 123.537 119.001 4.536 RESID 9 (L): HA 3.984 3.984 4.649 -0.664 RESID 9 (L): CA 56.417 56.417 54.425 1.992 RESID 9 (L): CB 41.566 41.566 42.436 -0.870 RESID 9 (L): H 7.922 7.922 7.115 0.807 RESID 10 (A): N 122.287 122.287 124.212 -1.925 RESID 10 (A): HA 4.127 4.127 4.076 0.051 RESID 10 (A): CA 55.912 55.912 55.539 0.372 RESID 10 (A): CB 17.998 17.998 18.318 -0.320 RESID 10 (A): H 8.064 8.064 7.803 0.261 RESID 11 (A): N 121.326 121.326 119.741 1.585 RESID 11 (A): HA 4.207 4.207 4.217 -0.010 RESID 11 (A): CA 54.960 54.960 54.120 0.840 RESID 11 (A): CB 17.998 17.998 18.481 -0.483 RESID 11 (A): H 8.143 8.143 8.204 -0.061 RESID 12 (F): N 122.913 122.913 119.161 3.752 RESID 12 (F): HA 4.411 4.411 4.199 0.212 RESID 12 (F): CA 61.007 61.007 61.385 -0.378 RESID 12 (F): CB 39.499 39.499 39.274 0.225 RESID 12 (F): H 7.779 7.779 8.275 -0.496 RESID 13 (K): N 120.689 120.689 117.664 3.025 RESID 13 (K): HA 3.861 3.861 4.067 -0.206 RESID 13 (K): CA 59.099 59.099 58.391 0.708 RESID 13 (K): CB 31.867 31.867 31.689 0.178 RESID 13 (K): H 8.614 8.614 8.025 0.589 RESID 14 (A): N 122.076 122.076 121.394 0.682 RESID 14 (A): HA 3.182 3.182 4.185 -1.003 RESID 14 (A): CA 55.108 55.108 54.868 0.240 RESID 14 (A): CB 18.120 18.120 18.094 0.026 RESID 14 (A): H 8.178 8.178 7.581 0.597 RESID 15 (A): N 121.714 121.714 120.368 1.346 RESID 15 (A): HA 4.040 4.040 4.004 0.036 RESID 15 (A): CA 55.158 55.158 54.707 0.451 RESID 15 (A): CB 19.042 19.042 18.458 0.584 RESID 15 (A): H 7.793 7.793 7.915 -0.122 RESID 16 (T): N 111.959 111.959 115.526 -3.567 RESID 16 (T): HA 3.705 3.705 3.780 -0.075 RESID 16 (T): CA 66.762 66.762 67.037 -0.275 RESID 16 (T): CB 68.213 68.213 68.551 -0.338 RESID 16 (T): H 8.133 8.133 7.519 0.614 RESID 17 (N): N 121.090 121.090 118.861 2.229 RESID 17 (N): HA 4.520 4.520 4.770 -0.250 RESID 17 (N): CA 56.191 56.191 56.096 0.095 RESID 17 (N): CB 38.365 38.365 38.575 -0.210 RESID 17 (N): H 8.152 8.152 7.977 0.175 RESID 18 (K): N 119.978 119.978 118.758 1.220 RESID 18 (K): HA 3.914 3.914 4.028 -0.114 RESID 18 (K): CA 59.865 59.865 57.952 1.913 RESID 18 (K): CB 30.999 30.999 31.588 -0.589 RESID 18 (K): H 7.568 7.568 7.432 0.136 RESID 19 (L): N 117.558 117.558 119.182 -1.624 RESID 19 (L): HA 4.135 4.135 4.091 0.044 RESID 19 (L): CA 58.001 58.001 57.710 0.291 RESID 19 (L): CB 40.823 40.823 41.428 -0.605 RESID 19 (L): H 7.001 7.001 7.508 -0.507 RESID 20 (F): N 121.123 121.123 115.942 5.181 RESID 20 (F): HA 4.873 4.873 4.180 0.693 RESID 20 (F): CA 60.375 60.375 61.459 -1.084 RESID 20 (F): CB 38.480 38.480 38.085 0.395 RESID 20 (F): H 8.193 8.193 7.453 0.740 RESID 21 (Q): N 118.591 118.591 116.526 2.065 RESID 21 (Q): HA 4.208 4.208 4.191 0.017 RESID 21 (Q): CA 58.055 58.055 58.130 -0.075 RESID 21 (Q): CB 28.284 28.284 28.761 -0.476 RESID 21 (Q): H 7.918 7.918 7.799 0.119 RESID 22 (L): N 118.477 118.477 118.950 -0.473 RESID 22 (L): HA 4.534 4.534 4.509 0.025 RESID 22 (L): CA 54.033 54.033 54.677 -0.644 RESID 22 (L): CB 41.469 41.469 43.870 -2.401 RESID 22 (L): H 7.561 7.561 7.448 0.113 RESID 23 (D): N 115.410 115.410 115.805 -0.395 RESID 23 (D): HA 4.280 4.280 4.237 0.043 RESID 23 (D): CA 55.494 55.494 55.761 -0.267 RESID 23 (D): CB 39.317 39.317 38.406 0.911 RESID 23 (D): H 8.163 8.163 7.931 0.232 RESID 24 (L): N 116.367 116.367 118.537 -2.170 RESID 24 (L): HA 4.790 4.790 4.598 0.192 RESID 24 (L): CA 53.030 53.030 53.554 -0.524 RESID 24 (L): CB 43.867 43.867 44.212 -0.345 RESID 24 (L): H 7.136 7.136 7.929 -0.793 RESID 25 (A): N 123.243 123.243 121.759 1.484 RESID 25 (A): HA 4.480 4.480 4.521 -0.041 RESID 25 (A): CA 50.890 50.890 51.334 -0.444 RESID 25 (A): CB 21.655 21.655 21.649 0.006 RESID 25 (A): H 8.931 8.931 7.995 0.936 RESID 26 (V): N 119.587 119.587 120.145 -0.558 RESID 26 (V): HA 4.889 4.889 4.584 0.305 RESID 26 (V): CA 61.278 61.278 61.504 -0.226 RESID 26 (V): CB 33.310 33.310 35.390 -2.080 RESID 26 (V): H 7.575 7.575 8.220 -0.645 RESID 27 (I): N 130.377 130.377 124.821 5.556 RESID 27 (I): HA 4.489 4.489 4.737 -0.248 RESID 27 (I): CA 60.177 60.177 60.314 -0.137 RESID 27 (I): CB 40.019 40.019 40.496 -0.477 RESID 27 (I): H 9.437 9.437 8.984 0.453 RESID 28 (Y): N 126.844 126.844 121.715 5.129 RESID 28 (Y): HA 5.709 5.709 5.560 0.149 RESID 28 (Y): CA 55.486 55.486 54.974 0.512 RESID 28 (Y): CB 42.019 42.019 39.816 2.203 RESID 28 (Y): H 8.531 8.531 8.088 0.443 RESID 29 (D): N 122.875 122.875 122.522 0.353 RESID 29 (D): HA 4.966 4.966 4.534 0.432 RESID 29 (D): CA 53.659 53.659 54.467 -0.808 RESID 29 (D): CB 44.660 44.660 41.905 2.755 RESID 29 (D): H 8.614 8.614 8.550 0.064 RESID 30 (D): N 119.325 119.325 118.784 0.541 RESID 30 (D): HA 5.447 5.447 4.819 0.628 RESID 30 (D): CA 53.501 53.501 53.567 -0.066 RESID 30 (D): CB 43.921 43.921 42.942 0.979 RESID 30 (D): H 8.607 8.607 8.176 0.431 RESID 31 (W): N 120.552 120.552 121.772 -1.220 RESID 31 (W): HA 4.615 4.615 4.830 -0.215 RESID 31 (W): CA 58.000 58.000 56.688 1.312 RESID 31 (W): CB 31.500 31.500 30.114 1.386 RESID 31 (W): H 8.673 8.673 8.418 0.255 RESID 32 (Y): CA 52.400 52.400 57.170 -4.770 RESID 32 (Y): CB 42.350 42.350 38.828 3.522 RESID 33 (D): CA 52.400 52.400 54.710 -2.310 RESID 33 (D): CB 42.350 42.350 40.916 1.433 RESID 34 (A): N 126.709 126.709 123.548 3.161 RESID 34 (A): HA 3.845 3.845 3.937 -0.092 RESID 34 (A): CA 58.599 58.599 52.453 6.146 RESID 34 (A): CB 18.610 18.610 17.814 0.796 RESID 34 (A): H 8.424 8.424 8.349 0.075 RESID 35 (Y): N 117.123 117.123 115.470 1.653 RESID 35 (Y): HA 4.350 4.350 4.617 -0.267 RESID 35 (Y): CA 60.466 60.466 57.463 3.003 RESID 35 (Y): CB 38.113 38.113 38.574 -0.461 RESID 35 (Y): H 8.334 8.334 8.021 0.313 RESID 36 (T): N 108.046 108.046 111.793 -3.747 RESID 36 (T): HA 4.018 4.018 4.053 -0.035 RESID 36 (T): CA 61.809 61.809 62.000 -0.191 RESID 36 (T): CB 69.926 69.926 66.765 3.161 RESID 36 (T): H 7.563 7.563 7.970 -0.407 RESID 37 (R): N 118.456 118.456 116.516 1.940 RESID 37 (R): CA 57.001 57.001 56.603 0.398 RESID 37 (R): H 7.952 7.952 8.480 -0.528 RESID 40 (C): CA 56.316 56.316 57.830 -1.514 RESID 40 (C): CB 29.999 29.999 31.653 -1.654 RESID 41 (I): N 121.419 121.419 121.369 0.050 RESID 41 (I): HA 4.709 4.709 4.596 0.113 RESID 41 (I): CA 60.462 60.462 61.089 -0.627 RESID 41 (I): CB 42.309 42.309 42.464 -0.155 RESID 41 (I): H 8.459 8.459 8.976 -0.517 RESID 42 (R): N 127.916 127.916 126.685 1.231 RESID 42 (R): CA 54.501 54.501 54.773 -0.272 RESID 42 (R): CB 33.204 33.204 34.184 -0.980 RESID 42 (R): H 9.004 9.004 8.829 0.175 RESID 43 (L): N 124.715 124.715 126.320 -1.605 RESID 43 (L): HA 5.538 5.538 4.772 0.766 RESID 43 (L): CA 53.266 53.266 54.474 -1.208 RESID 43 (L): CB 46.163 46.163 43.276 2.887 RESID 43 (L): H 8.757 8.757 9.182 -0.425 RESID 44 (R): N 123.499 123.499 126.135 -2.636 RESID 44 (R): HA 5.004 5.004 4.876 0.128 RESID 44 (R): CA 55.508 55.508 54.945 0.563 RESID 44 (R): CB 34.543 34.543 33.294 1.249 RESID 44 (R): H 9.366 9.366 9.230 0.136 RESID 45 (I): N 122.919 122.919 127.388 -4.469 RESID 45 (I): HA 5.260 5.260 4.587 0.673 RESID 45 (I): CA 59.933 59.933 58.773 1.160 RESID 45 (I): CB 39.751 39.751 39.413 0.338 RESID 45 (I): H 8.938 8.938 8.999 -0.061 RESID 46 (E): N 126.745 126.745 125.222 1.523 RESID 46 (E): HA 5.465 5.465 4.846 0.619 RESID 46 (E): CA 53.707 53.707 54.205 -0.497 RESID 46 (E): CB 35.276 35.276 33.612 1.664 RESID 46 (E): H 9.097 9.097 8.592 0.505 RESID 47 (D): N 117.988 117.988 120.297 -2.309 RESID 47 (D): HA 4.976 4.976 4.798 0.178 RESID 47 (D): CA 52.411 52.411 52.558 -0.147 RESID 47 (D): CB 41.609 41.609 43.026 -1.417 RESID 47 (D): H 8.209 8.209 8.764 -0.555 RESID 48 (R): N 117.098 117.098 123.225 -6.127 RESID 48 (R): HA 4.129 4.129 4.330 -0.201 RESID 48 (R): CA 58.323 58.323 58.082 0.241 RESID 48 (R): CB 29.511 29.511 29.492 0.019 RESID 48 (R): H 8.872 8.872 8.706 0.166 RESID 49 (S): N 115.006 115.006 112.982 2.024 RESID 49 (S): HA 4.614 4.614 4.619 -0.005 RESID 49 (S): CA 58.411 58.411 57.974 0.437 RESID 49 (S): CB 63.806 63.806 63.819 -0.013 RESID 49 (S): H 8.142 8.142 8.080 0.062 RESID 50 (G): N 109.042 109.042 110.135 -1.093 RESID 50 (G): CA 44.997 44.997 45.109 -0.112 RESID 50 (G): H 8.035 8.035 7.900 0.135 RESID 51 (N): N 119.842 119.842 119.058 0.784 RESID 51 (N): HA 4.546 4.546 4.768 -0.222 RESID 51 (N): CA 53.419 53.419 53.427 -0.008 RESID 51 (N): CB 38.422 38.422 39.619 -1.197 RESID 51 (N): H 8.613 8.613 8.108 0.505 RESID 52 (L): N 124.085 124.085 120.484 3.601 RESID 52 (L): HA 4.142 4.142 4.568 -0.426 RESID 52 (L): CA 56.023 56.023 54.198 1.825 RESID 52 (L): CB 42.353 42.353 44.777 -2.424 RESID 52 (L): H 8.631 8.631 8.253 0.378 RESID 53 (I): N 129.362 129.362 123.631 5.731 RESID 53 (I): HA 4.137 4.137 4.402 -0.265 RESID 53 (I): CA 61.800 61.800 61.687 0.113 RESID 53 (I): CB 37.256 37.256 39.088 -1.832 RESID 53 (I): H 9.432 9.432 8.578 0.854 RESID 54 (D): N 113.575 113.575 116.335 -2.760 RESID 54 (D): HA 4.847 4.847 4.931 -0.084 RESID 54 (D): CA 53.586 53.586 54.239 -0.653 RESID 54 (D): CB 44.500 44.500 43.990 0.509 RESID 54 (D): H 7.761 7.761 7.861 -0.100 RESID 55 (T): N 115.783 115.783 116.234 -0.451 RESID 55 (T): HA 5.427 5.427 5.432 -0.005 RESID 55 (T): CA 59.185 59.185 61.130 -1.945 RESID 55 (T): CB 70.551 70.551 70.189 0.362 RESID 55 (T): H 10.106 10.106 8.288 1.818 RESID 56 (S): N 119.808 119.808 120.552 -0.744 RESID 56 (S): HA 4.135 4.135 4.572 -0.437 RESID 56 (S): CA 58.001 58.001 57.915 0.086 RESID 56 (S): CB 65.039 65.039 64.307 0.732 RESID 56 (S): H 7.872 7.872 8.899 -1.027 RESID 57 (T): N 117.962 117.962 120.585 -2.623 RESID 57 (T): HA 4.964 4.964 4.902 0.062 RESID 57 (T): CA 61.001 61.001 61.648 -0.647 RESID 57 (T): CB 70.881 70.881 70.061 0.820 RESID 57 (T): H 7.524 7.524 7.906 -0.382 RESID 58 (F): N 123.853 123.853 126.462 -2.609 RESID 58 (F): HA 4.603 4.603 4.774 -0.171 RESID 58 (F): CA 56.648 56.648 57.177 -0.529 RESID 58 (F): CB 43.583 43.583 42.427 1.156 RESID 58 (F): H 8.861 8.861 9.335 -0.474 RESID 59 (Y): N 117.898 117.898 119.825 -1.927 RESID 59 (Y): HA 5.328 5.328 4.971 0.357 RESID 59 (Y): CA 56.221 56.221 56.569 -0.348 RESID 59 (Y): CB 42.106 42.106 40.278 1.828 RESID 59 (Y): H 8.328 8.328 8.422 -0.094 RESID 60 (H): CA 60.065 60.065 56.441 3.623 RESID 60 (H): CB 34.284 34.284 32.546 1.738 RESID 61 (H): N 121.880 121.880 126.713 -4.833 RESID 61 (H): CA 58.001 58.001 56.539 1.462 RESID 61 (H): CB 29.999 29.999 28.873 1.126 RESID 61 (H): H 7.734 7.734 8.350 -0.616 RESID 62 (D): N 128.148 128.148 126.169 1.979 RESID 62 (D): HA 4.870 4.870 4.824 0.046 RESID 62 (D): CA 53.348 53.348 53.913 -0.565 RESID 62 (D): CB 42.600 42.600 43.861 -1.261 RESID 62 (D): H 11.492 11.492 8.072 3.420 RESID 63 (E): N 126.564 126.564 125.237 1.327 RESID 63 (E): HA 3.795 3.795 3.969 -0.174 RESID 63 (E): CA 59.863 59.863 59.816 0.046 RESID 63 (E): CB 34.007 34.007 30.007 4.000 RESID 63 (E): H 8.982 8.982 8.782 0.200 RESID 64 (D): N 117.779 117.779 120.242 -2.463 RESID 64 (D): HA 4.401 4.401 4.494 -0.093 RESID 64 (D): CA 57.664 57.664 57.670 -0.007 RESID 64 (D): CB 40.369 40.369 40.704 -0.335 RESID 64 (D): H 8.272 8.272 7.780 0.492 RESID 65 (V): N 121.948 121.948 120.409 1.539 RESID 65 (V): HA 3.386 3.386 3.615 -0.229 RESID 65 (V): CA 65.913 65.913 66.098 -0.185 RESID 65 (V): CB 31.465 31.465 31.639 -0.174 RESID 65 (V): H 7.335 7.335 8.892 -1.557 RESID 66 (L): N 120.747 120.747 121.218 -0.471 RESID 66 (L): HA 3.905 3.905 3.905 -0.000 RESID 66 (L): CA 58.076 58.076 58.147 -0.071 RESID 66 (L): CB 42.160 42.160 40.887 1.273 RESID 66 (L): H 8.164 8.164 7.798 0.366 RESID 67 (F): N 116.553 116.553 117.381 -0.828 RESID 67 (F): HA 3.900 3.900 4.092 -0.192 RESID 67 (F): CA 62.849 62.849 62.459 0.390 RESID 67 (F): CB 38.003 38.003 38.102 -0.099 RESID 67 (F): H 8.350 8.350 7.633 0.717 RESID 68 (N): N 121.020 121.020 118.488 2.532 RESID 68 (N): HA 4.415 4.415 4.439 -0.024 RESID 68 (N): CA 56.725 56.725 56.470 0.255 RESID 68 (N): CB 38.071 38.071 38.607 -0.536 RESID 68 (N): H 8.001 8.001 7.764 0.237 RESID 69 (M): N 120.402 120.402 118.994 1.408 RESID 69 (M): HA 4.011 4.011 3.956 0.055 RESID 69 (M): CA 59.605 59.605 59.533 0.072 RESID 69 (M): CB 31.867 31.867 32.380 -0.513 RESID 69 (M): H 8.465 8.465 8.039 0.426 RESID 70 (C): N 117.496 117.496 117.068 0.428 RESID 70 (C): CA 63.145 63.145 63.697 -0.552 RESID 70 (C): CB 27.510 27.510 27.267 0.243 RESID 70 (C): H 7.616 7.616 7.757 -0.141 RESID 71 (T): N 118.640 118.640 114.772 3.868 RESID 71 (T): HA 4.270 4.270 4.197 0.073 RESID 71 (T): CA 67.980 67.980 65.641 2.339 RESID 71 (T): CB 67.949 67.949 68.699 -0.750 RESID 71 (T): H 8.509 8.509 8.253 0.256 RESID 72 (D): HA 4.430 4.430 4.491 -0.061 RESID 72 (D): CA 57.590 57.590 57.745 -0.155 RESID 72 (D): CB 40.415 40.415 40.766 -0.351 RESID 73 (W): N 121.657 121.657 121.149 0.508 RESID 73 (W): HA 4.407 4.407 4.354 0.053 RESID 73 (W): CA 62.951 62.951 61.688 1.263 RESID 73 (W): CB 29.114 29.114 29.720 -0.606 RESID 73 (W): H 7.780 7.780 7.621 0.159 RESID 74 (L): N 118.727 118.727 117.175 1.552 RESID 74 (L): HA 3.582 3.582 3.729 -0.147 RESID 74 (L): CA 58.184 58.184 57.715 0.469 RESID 74 (L): CB 37.610 37.610 41.469 -3.859 RESID 74 (L): H 8.490 8.490 7.594 0.896 RESID 75 (N): N 117.962 117.962 117.254 0.708 RESID 75 (N): HA 4.527 4.527 4.768 -0.241 RESID 75 (N): CA 56.501 56.501 55.832 0.669 RESID 75 (N): CB 37.999 37.999 38.075 -0.076 RESID 75 (N): H 8.639 8.639 8.004 0.635 RESID 76 (H): N 120.823 120.823 118.403 2.420 RESID 76 (H): HA 4.450 4.450 4.345 0.105 RESID 76 (H): CA 58.737 58.737 58.953 -0.216 RESID 76 (H): CB 28.007 28.007 29.519 -1.512 RESID 76 (H): H 8.158 8.158 7.742 0.416 RESID 77 (M): N 118.749 118.749 116.377 2.372 RESID 77 (M): HA 4.071 4.071 3.656 0.415 RESID 77 (M): CA 55.827 55.827 57.228 -1.401 RESID 77 (M): CB 29.541 29.541 31.703 -2.162 RESID 77 (M): H 8.404 8.404 6.985 1.419 RESID 78 (Y): N 120.762 120.762 119.978 0.784 RESID 78 (Y): HA 3.662 3.662 3.946 -0.284 RESID 78 (Y): CA 62.640 62.640 62.097 0.543 RESID 78 (Y): CB 37.545 37.545 37.767 -0.222 RESID 78 (Y): H 8.322 8.322 7.441 0.881 RESID 79 (D): N 116.578 116.578 117.006 -0.428 RESID 79 (D): HA 4.106 4.106 4.400 -0.294 RESID 79 (D): CA 57.410 57.410 57.260 0.150 RESID 79 (D): CB 40.503 40.503 40.897 -0.394 RESID 79 (D): H 7.460 7.460 8.194 -0.734 RESID 80 (Q): N 116.175 116.175 118.645 -2.470 RESID 80 (Q): HA 4.056 4.056 4.009 0.047 RESID 80 (Q): CA 57.629 57.629 58.625 -0.996 RESID 80 (Q): CB 29.662 29.662 28.335 1.327 RESID 80 (Q): H 7.552 7.552 7.870 -0.318 RESID 81 (L): N 118.398 118.398 119.859 -1.461 RESID 81 (L): HA 4.233 4.233 4.090 0.143 RESID 81 (L): CA 55.461 55.461 57.595 -2.134 RESID 81 (L): CB 42.406 42.406 41.632 0.774 RESID 81 (L): H 7.957 7.957 7.595 0.362 RESID 82 (K): N 119.114 119.114 118.429 0.685 RESID 82 (K): HA 3.841 3.841 4.000 -0.159 RESID 82 (K): CA 58.510 58.510 59.359 -0.849 RESID 82 (K): CB 30.922 30.922 31.913 -0.991 RESID 82 (K): H 7.664 7.664 7.775 -0.111 RESID 83 (D): N 118.655 118.655 119.401 -0.746 RESID 83 (D): HA 4.819 4.819 4.503 0.316 RESID 83 (D): CA 53.886 53.886 56.767 -2.881 RESID 83 (D): CB 40.986 40.986 41.510 -0.524 RESID 83 (D): H 7.862 7.862 7.924 -0.062 RESID 84 (W): N 121.757 121.757 120.762 0.995 RESID 84 (W): CA 58.462 58.462 55.808 2.654 RESID 84 (W): CB 28.934 28.934 30.011 -1.077 RESID 84 (W): H 7.925 7.925 7.758 0.167 N HA C CA CB H RESID 7 (G): 1.025 ----- ----- -0.174 ----- -0.155 RESID 8 (N): 2.259 -0.082 ----- 0.382 -0.834 0.145 RESID 9 (L): 4.536 -0.664 ----- 1.992 -0.870 0.807 RESID 10 (A): -1.925 0.051 ----- 0.372 -0.320 0.261 RESID 11 (A): 1.585 -0.010 ----- 0.840 -0.483 -0.061 RESID 12 (F): 3.752 0.212 ----- -0.378 0.225 -0.496 RESID 13 (K): 3.025 -0.206 ----- 0.708 0.178 0.589 RESID 14 (A): 0.682 -1.003 ----- 0.240 0.026 0.597 RESID 15 (A): 1.346 0.036 ----- 0.451 0.584 -0.122 RESID 16 (T): -3.567 -0.075 ----- -0.275 -0.338 0.614 RESID 17 (N): 2.229 -0.250 ----- 0.095 -0.210 0.175 RESID 18 (K): 1.220 -0.114 ----- 1.913 -0.589 0.136 RESID 19 (L): -1.624 0.044 ----- 0.291 -0.605 -0.507 RESID 20 (F): 5.181 0.693 ----- -1.084 0.395 0.740 RESID 21 (Q): 2.065 0.017 ----- -0.075 -0.476 0.119 RESID 22 (L): -0.473 0.025 ----- -0.644 -2.401 0.113 RESID 23 (D): -0.395 0.043 ----- -0.267 0.911 0.232 RESID 24 (L): -2.170 0.192 ----- -0.524 -0.345 -0.793 RESID 25 (A): 1.484 -0.041 ----- -0.444 0.006 0.936 RESID 26 (V): -0.558 0.305 ----- -0.226 -2.080 -0.645 RESID 27 (I): 5.556 -0.248 ----- -0.137 -0.477 0.453 RESID 28 (Y): 5.129 0.149 ----- 0.512 2.203 0.443 RESID 29 (D): 0.353 0.432 ----- -0.808 2.755 0.064 RESID 30 (D): 0.541 0.628 ----- -0.066 0.979 0.431 RESID 31 (W): -1.220 -0.215 ----- 1.312 1.386 0.255 RESID 32 (Y): ----- ----- ----- -4.770 3.522 ----- RESID 33 (D): ----- ----- ----- -2.310 1.433 ----- RESID 34 (A): 3.161 -0.092 ----- 6.146 0.796 0.075 RESID 35 (Y): 1.653 -0.267 ----- 3.003 -0.461 0.313 RESID 36 (T): -3.747 -0.035 ----- -0.191 3.161 -0.407 RESID 37 (R): 1.940 ----- ----- 0.398 ----- -0.528 RESID 40 (C): ----- ----- ----- -1.514 -1.654 ----- RESID 41 (I): 0.050 0.113 ----- -0.627 -0.155 -0.517 RESID 42 (R): 1.231 ----- ----- -0.272 -0.980 0.175 RESID 43 (L): -1.605 0.766 ----- -1.208 2.887 -0.425 RESID 44 (R): -2.636 0.128 ----- 0.563 1.249 0.136 RESID 45 (I): -4.469 0.673 ----- 1.160 0.338 -0.061 RESID 46 (E): 1.523 0.619 ----- -0.497 1.664 0.505 RESID 47 (D): -2.309 0.178 ----- -0.147 -1.417 -0.555 RESID 48 (R): -6.127 -0.201 ----- 0.241 0.019 0.166 RESID 49 (S): 2.024 -0.005 ----- 0.437 -0.013 0.062 RESID 50 (G): -1.093 ----- ----- -0.112 ----- 0.135 RESID 51 (N): 0.784 -0.222 ----- -0.008 -1.197 0.505 RESID 52 (L): 3.601 -0.426 ----- 1.825 -2.424 0.378 RESID 53 (I): 5.731 -0.265 ----- 0.113 -1.832 0.854 RESID 54 (D): -2.760 -0.084 ----- -0.653 0.509 -0.100 RESID 55 (T): -0.451 -0.005 ----- -1.945 0.362 1.818 RESID 56 (S): -0.744 -0.437 ----- 0.086 0.732 -1.027 RESID 57 (T): -2.623 0.062 ----- -0.647 0.820 -0.382 RESID 58 (F): -2.609 -0.171 ----- -0.529 1.156 -0.474 RESID 59 (Y): -1.927 0.357 ----- -0.348 1.828 -0.094 RESID 60 (H): ----- ----- ----- 3.623 1.738 ----- RESID 61 (H): -4.833 ----- ----- 1.462 1.126 -0.616 RESID 62 (D): 1.979 0.046 ----- -0.565 -1.261 3.420 RESID 63 (E): 1.327 -0.174 ----- 0.046 4.000 0.200 RESID 64 (D): -2.463 -0.093 ----- -0.007 -0.335 0.492 RESID 65 (V): 1.539 -0.229 ----- -0.185 -0.174 -1.557 RESID 66 (L): -0.471 -0.000 ----- -0.071 1.273 0.366 RESID 67 (F): -0.828 -0.192 ----- 0.390 -0.099 0.717 RESID 68 (N): 2.532 -0.024 ----- 0.255 -0.536 0.237 RESID 69 (M): 1.408 0.055 ----- 0.072 -0.513 0.426 RESID 70 (C): 0.428 ----- ----- -0.552 0.243 -0.141 RESID 71 (T): 3.868 0.073 ----- 2.339 -0.750 0.256 RESID 72 (D): ----- -0.061 ----- -0.155 -0.351 ----- RESID 73 (W): 0.508 0.053 ----- 1.263 -0.606 0.159 RESID 74 (L): 1.552 -0.147 ----- 0.469 -3.859 0.896 RESID 75 (N): 0.708 -0.241 ----- 0.669 -0.076 0.635 RESID 76 (H): 2.420 0.105 ----- -0.216 -1.512 0.416 RESID 77 (M): 2.372 0.415 ----- -1.401 -2.162 1.419 RESID 78 (Y): 0.784 -0.284 ----- 0.543 -0.222 0.881 RESID 79 (D): -0.428 -0.294 ----- 0.150 -0.394 -0.734 RESID 80 (Q): -2.470 0.047 ----- -0.996 1.327 -0.318 RESID 81 (L): -1.461 0.143 ----- -2.134 0.774 0.362 RESID 82 (K): 0.685 -0.159 ----- -0.849 -0.991 -0.111 RESID 83 (D): -0.746 0.316 ----- -2.881 -0.524 -0.062 RESID 84 (W): 0.995 ----- ----- 2.654 -1.077 0.167 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 71 Average Difference: -0.395 +/- 2.504 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 69 Average Difference: -0.012 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.418 ppm Count: 77 Average Difference: -0.059 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 73 Average Difference: -0.069 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 71 Average Difference: -0.175 +/- 0.674 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (S): CA 56.008 56.008 58.040 -2.032 RESID 7 (G): N 109.496 109.496 109.007 0.489 RESID 7 (G): CA 46.042 46.042 44.633 1.409 RESID 7 (G): H 8.432 8.432 8.444 -0.012 RESID 8 (N): N 119.432 119.432 119.638 -0.206 RESID 8 (N): HA 4.685 4.685 4.612 0.073 RESID 8 (N): CA 53.922 53.922 53.806 0.116 RESID 8 (N): CB 37.970 37.970 37.822 0.149 RESID 8 (N): H 8.367 8.367 8.284 0.083 RESID 9 (L): N 123.537 123.537 122.863 0.674 RESID 9 (L): HA 3.984 3.984 4.110 -0.126 RESID 9 (L): CA 56.417 56.417 56.997 -0.580 RESID 9 (L): CB 41.566 41.566 41.409 0.157 RESID 9 (L): H 7.922 7.922 8.336 -0.414 RESID 10 (A): N 122.287 122.287 122.027 0.260 RESID 10 (A): HA 4.127 4.127 3.937 0.190 RESID 10 (A): CA 55.912 55.912 55.031 0.881 RESID 10 (A): CB 17.998 17.998 17.857 0.141 RESID 10 (A): H 8.064 8.064 8.285 -0.221 RESID 11 (A): N 121.326 121.326 120.969 0.357 RESID 11 (A): HA 4.207 4.207 4.065 0.142 RESID 11 (A): CA 54.960 54.960 54.301 0.659 RESID 11 (A): CB 17.998 17.998 18.427 -0.429 RESID 11 (A): H 8.143 8.143 7.567 0.576 RESID 12 (F): N 122.913 122.913 119.745 3.168 RESID 12 (F): HA 4.411 4.411 4.069 0.342 RESID 12 (F): CA 61.007 61.007 61.150 -0.143 RESID 12 (F): CB 39.499 39.499 39.104 0.395 RESID 12 (F): H 7.779 7.779 7.658 0.121 RESID 13 (K): N 120.689 120.689 118.788 1.901 RESID 13 (K): HA 3.861 3.861 3.917 -0.056 RESID 13 (K): CA 59.099 59.099 59.235 -0.136 RESID 13 (K): CB 31.867 31.867 32.261 -0.394 RESID 13 (K): H 8.614 8.614 8.747 -0.133 RESID 14 (A): N 122.076 122.076 120.982 1.094 RESID 14 (A): HA 3.182 3.182 4.102 -0.920 RESID 14 (A): CA 55.108 55.108 54.526 0.582 RESID 14 (A): CB 18.120 18.120 18.057 0.063 RESID 14 (A): H 8.178 8.178 7.643 0.535 RESID 15 (A): N 121.714 121.714 119.939 1.775 RESID 15 (A): HA 4.040 4.040 4.000 0.040 RESID 15 (A): CA 55.158 55.158 54.426 0.732 RESID 15 (A): CB 19.042 19.042 18.284 0.758 RESID 15 (A): H 7.793 7.793 7.483 0.310 RESID 16 (T): N 111.959 111.959 114.759 -2.800 RESID 16 (T): HA 3.705 3.705 3.860 -0.155 RESID 16 (T): CA 66.762 66.762 67.384 -0.622 RESID 16 (T): CB 68.213 68.213 68.504 -0.291 RESID 16 (T): H 8.133 8.133 7.934 0.199 RESID 17 (N): N 121.090 121.090 118.210 2.880 RESID 17 (N): HA 4.520 4.520 4.576 -0.056 RESID 17 (N): CA 56.191 56.191 55.758 0.433 RESID 17 (N): CB 38.365 38.365 38.299 0.066 RESID 17 (N): H 8.152 8.152 8.317 -0.165 RESID 18 (K): N 119.978 119.978 119.741 0.237 RESID 18 (K): HA 3.914 3.914 4.122 -0.208 RESID 18 (K): CA 59.865 59.865 58.978 0.887 RESID 18 (K): CB 30.999 30.999 32.402 -1.403 RESID 18 (K): H 7.568 7.568 7.469 0.099 RESID 19 (L): N 117.558 117.558 118.834 -1.276 RESID 19 (L): HA 4.135 4.135 4.148 -0.013 RESID 19 (L): CA 58.001 58.001 57.761 0.240 RESID 19 (L): CB 40.823 40.823 42.116 -1.293 RESID 19 (L): H 7.001 7.001 7.841 -0.840 RESID 20 (F): N 121.123 121.123 120.653 0.470 RESID 20 (F): HA 4.873 4.873 4.245 0.628 RESID 20 (F): CA 60.375 60.375 60.881 -0.506 RESID 20 (F): CB 38.480 38.480 39.176 -0.696 RESID 20 (F): H 8.193 8.193 8.066 0.127 RESID 21 (Q): N 118.591 118.591 117.297 1.294 RESID 21 (Q): HA 4.208 4.208 3.990 0.218 RESID 21 (Q): CA 58.055 58.055 58.136 -0.081 RESID 21 (Q): CB 28.284 28.284 28.784 -0.499 RESID 21 (Q): H 7.918 7.918 7.976 -0.058 RESID 22 (L): N 118.477 118.477 118.797 -0.320 RESID 22 (L): HA 4.534 4.534 4.469 0.065 RESID 22 (L): CA 54.033 54.033 54.624 -0.591 RESID 22 (L): CB 41.469 41.469 43.287 -1.818 RESID 22 (L): H 7.561 7.561 7.447 0.114 RESID 23 (D): N 115.410 115.410 117.699 -2.289 RESID 23 (D): HA 4.280 4.280 4.076 0.204 RESID 23 (D): CA 55.494 55.494 55.408 0.086 RESID 23 (D): CB 39.317 39.317 38.555 0.762 RESID 23 (D): H 8.163 8.163 7.769 0.394 RESID 24 (L): N 116.367 116.367 114.751 1.616 RESID 24 (L): HA 4.790 4.790 4.816 -0.026 RESID 24 (L): CA 53.030 53.030 53.186 -0.156 RESID 24 (L): CB 43.867 43.867 43.656 0.211 RESID 24 (L): H 7.136 7.136 7.338 -0.202 RESID 25 (A): N 123.243 123.243 121.825 1.418 RESID 25 (A): HA 4.480 4.480 4.964 -0.484 RESID 25 (A): CA 50.890 50.890 51.270 -0.380 RESID 25 (A): CB 21.655 21.655 20.824 0.831 RESID 25 (A): H 8.931 8.931 8.454 0.477 RESID 26 (V): N 119.587 119.587 120.172 -0.585 RESID 26 (V): HA 4.889 4.889 4.682 0.207 RESID 26 (V): CA 61.278 61.278 61.400 -0.122 RESID 26 (V): CB 33.310 33.310 34.223 -0.913 RESID 26 (V): H 7.575 7.575 8.336 -0.761 RESID 27 (I): N 130.377 130.377 123.557 6.820 RESID 27 (I): HA 4.489 4.489 4.710 -0.221 RESID 27 (I): CA 60.177 60.177 60.519 -0.342 RESID 27 (I): CB 40.019 40.019 40.598 -0.579 RESID 27 (I): H 9.437 9.437 8.701 0.736 RESID 28 (Y): N 126.844 126.844 122.224 4.620 RESID 28 (Y): HA 5.709 5.709 5.792 -0.083 RESID 28 (Y): CA 55.486 55.486 55.499 -0.013 RESID 28 (Y): CB 42.019 42.019 41.339 0.680 RESID 28 (Y): H 8.531 8.531 7.952 0.579 RESID 29 (D): N 122.875 122.875 121.342 1.533 RESID 29 (D): HA 4.966 4.966 4.859 0.107 RESID 29 (D): CA 53.659 53.659 54.108 -0.449 RESID 29 (D): CB 44.660 44.660 45.496 -0.836 RESID 29 (D): H 8.614 8.614 8.494 0.120 RESID 30 (D): N 119.325 119.325 121.399 -2.074 RESID 30 (D): HA 5.447 5.447 4.878 0.569 RESID 30 (D): CA 53.501 53.501 54.097 -0.596 RESID 30 (D): CB 43.921 43.921 42.401 1.520 RESID 30 (D): H 8.607 8.607 8.281 0.326 RESID 31 (W): N 120.552 120.552 126.820 -6.268 RESID 31 (W): HA 4.615 4.615 4.986 -0.371 RESID 31 (W): CA 58.000 58.000 56.655 1.345 RESID 31 (W): CB 31.500 31.500 30.673 0.827 RESID 31 (W): H 8.673 8.673 8.655 0.018 RESID 32 (Y): CA 52.400 52.400 56.644 -4.244 RESID 32 (Y): CB 42.350 42.350 39.280 3.070 RESID 33 (D): CA 52.400 52.400 55.117 -2.717 RESID 33 (D): CB 42.350 42.350 41.099 1.251 RESID 34 (A): N 126.709 126.709 119.553 7.156 RESID 34 (A): HA 3.845 3.845 4.580 -0.735 RESID 34 (A): CA 58.599 58.599 51.368 7.231 RESID 34 (A): CB 18.610 18.610 20.822 -2.212 RESID 34 (A): H 8.424 8.424 7.436 0.988 RESID 35 (Y): N 117.123 117.123 116.816 0.307 RESID 35 (Y): HA 4.350 4.350 4.761 -0.411 RESID 35 (Y): CA 60.466 60.466 58.424 2.042 RESID 35 (Y): CB 38.113 38.113 38.825 -0.712 RESID 35 (Y): H 8.334 8.334 8.249 0.085 RESID 36 (T): N 108.046 108.046 111.636 -3.590 RESID 36 (T): HA 4.018 4.018 4.335 -0.317 RESID 36 (T): CA 61.809 61.809 62.176 -0.367 RESID 36 (T): CB 69.926 69.926 68.652 1.274 RESID 36 (T): H 7.563 7.563 7.802 -0.239 RESID 37 (R): N 118.456 118.456 122.081 -3.625 RESID 37 (R): CA 57.001 57.001 55.269 1.732 RESID 37 (R): H 7.952 7.952 7.521 0.431 RESID 40 (C): CA 56.316 56.316 56.872 -0.556 RESID 40 (C): CB 29.999 29.999 31.488 -1.489 RESID 41 (I): N 121.419 121.419 122.766 -1.347 RESID 41 (I): HA 4.709 4.709 4.391 0.318 RESID 41 (I): CA 60.462 60.462 60.890 -0.428 RESID 41 (I): CB 42.309 42.309 41.056 1.253 RESID 41 (I): H 8.459 8.459 8.351 0.108 RESID 42 (R): N 127.916 127.916 126.634 1.282 RESID 42 (R): CA 54.501 54.501 54.845 -0.344 RESID 42 (R): CB 33.204 33.204 32.935 0.269 RESID 42 (R): H 9.004 9.004 8.556 0.448 RESID 43 (L): N 124.715 124.715 125.472 -0.757 RESID 43 (L): HA 5.538 5.538 4.854 0.684 RESID 43 (L): CA 53.266 53.266 54.065 -0.799 RESID 43 (L): CB 46.163 46.163 45.390 0.773 RESID 43 (L): H 8.757 8.757 9.052 -0.295 RESID 44 (R): N 123.499 123.499 127.460 -3.961 RESID 44 (R): HA 5.004 5.004 4.886 0.118 RESID 44 (R): CA 55.508 55.508 54.689 0.819 RESID 44 (R): CB 34.543 34.543 33.660 0.883 RESID 44 (R): H 9.366 9.366 9.320 0.046 RESID 45 (I): N 122.919 122.919 126.445 -3.526 RESID 45 (I): HA 5.260 5.260 4.721 0.539 RESID 45 (I): CA 59.933 59.933 59.117 0.816 RESID 45 (I): CB 39.751 39.751 39.512 0.239 RESID 45 (I): H 8.938 8.938 8.797 0.141 RESID 46 (E): N 126.745 126.745 124.682 2.063 RESID 46 (E): HA 5.465 5.465 4.901 0.564 RESID 46 (E): CA 53.707 53.707 55.109 -1.402 RESID 46 (E): CB 35.276 35.276 34.418 0.858 RESID 46 (E): H 9.097 9.097 8.426 0.671 RESID 47 (D): N 117.988 117.988 120.927 -2.939 RESID 47 (D): HA 4.976 4.976 4.552 0.424 RESID 47 (D): CA 52.411 52.411 54.492 -2.081 RESID 47 (D): CB 41.609 41.609 41.920 -0.311 RESID 47 (D): H 8.209 8.209 8.784 -0.575 RESID 48 (R): N 117.098 117.098 119.217 -2.119 RESID 48 (R): HA 4.129 4.129 4.366 -0.237 RESID 48 (R): CA 58.323 58.323 57.535 0.788 RESID 48 (R): CB 29.511 29.511 30.545 -1.034 RESID 48 (R): H 8.872 8.872 8.528 0.344 RESID 49 (S): N 115.006 115.006 114.649 0.357 RESID 49 (S): HA 4.614 4.614 4.517 0.097 RESID 49 (S): CA 58.411 58.411 59.566 -1.155 RESID 49 (S): CB 63.806 63.806 64.182 -0.376 RESID 49 (S): H 8.142 8.142 8.525 -0.383 RESID 50 (G): N 109.042 109.042 109.405 -0.363 RESID 50 (G): CA 44.997 44.997 45.443 -0.445 RESID 50 (G): H 8.035 8.035 8.088 -0.053 RESID 51 (N): N 119.842 119.842 120.616 -0.774 RESID 51 (N): HA 4.546 4.546 4.926 -0.380 RESID 51 (N): CA 53.419 53.419 53.217 0.202 RESID 51 (N): CB 38.422 38.422 40.538 -2.116 RESID 51 (N): H 8.613 8.613 8.129 0.484 RESID 52 (L): N 124.085 124.085 121.839 2.246 RESID 52 (L): HA 4.142 4.142 4.567 -0.425 RESID 52 (L): CA 56.023 56.023 55.655 0.368 RESID 52 (L): CB 42.353 42.353 42.583 -0.230 RESID 52 (L): H 8.631 8.631 8.560 0.071 RESID 53 (I): N 129.362 129.362 122.241 7.121 RESID 53 (I): HA 4.137 4.137 4.337 -0.200 RESID 53 (I): CA 61.800 61.800 61.160 0.640 RESID 53 (I): CB 37.256 37.256 38.957 -1.701 RESID 53 (I): H 9.432 9.432 8.488 0.944 RESID 54 (D): N 113.575 113.575 117.361 -3.786 RESID 54 (D): HA 4.847 4.847 4.984 -0.137 RESID 54 (D): CA 53.586 53.586 54.378 -0.792 RESID 54 (D): CB 44.500 44.500 44.112 0.388 RESID 54 (D): H 7.761 7.761 8.073 -0.312 RESID 55 (T): N 115.783 115.783 114.288 1.495 RESID 55 (T): HA 5.427 5.427 4.869 0.558 RESID 55 (T): CA 59.185 59.185 61.149 -1.964 RESID 55 (T): CB 70.551 70.551 71.597 -1.046 RESID 55 (T): H 10.106 10.106 8.361 1.745 RESID 56 (S): N 119.808 119.808 119.599 0.209 RESID 56 (S): HA 4.135 4.135 4.578 -0.443 RESID 56 (S): CA 58.001 58.001 56.558 1.443 RESID 56 (S): CB 65.039 65.039 64.259 0.780 RESID 56 (S): H 7.872 7.872 8.820 -0.948 RESID 57 (T): N 117.962 117.962 122.141 -4.179 RESID 57 (T): HA 4.964 4.964 4.510 0.454 RESID 57 (T): CA 61.001 61.001 62.008 -1.007 RESID 57 (T): CB 70.881 70.881 70.170 0.711 RESID 57 (T): H 7.524 7.524 8.317 -0.793 RESID 58 (F): N 123.853 123.853 128.121 -4.268 RESID 58 (F): HA 4.603 4.603 4.678 -0.075 RESID 58 (F): CA 56.648 56.648 57.398 -0.750 RESID 58 (F): CB 43.583 43.583 39.815 3.768 RESID 58 (F): H 8.861 8.861 9.262 -0.401 RESID 59 (Y): N 117.898 117.898 121.844 -3.946 RESID 59 (Y): HA 5.328 5.328 5.021 0.307 RESID 59 (Y): CA 56.221 56.221 57.663 -1.442 RESID 59 (Y): CB 42.106 42.106 39.311 2.795 RESID 59 (Y): H 8.328 8.328 8.584 -0.256 RESID 60 (H): CA 60.065 60.065 56.861 3.204 RESID 60 (H): CB 34.284 34.284 30.220 4.064 RESID 61 (H): N 121.880 121.880 120.007 1.873 RESID 61 (H): CA 58.001 58.001 54.839 3.162 RESID 61 (H): CB 29.999 29.999 32.025 -2.026 RESID 61 (H): H 7.734 7.734 8.322 -0.588 RESID 62 (D): N 128.148 128.148 120.478 7.670 RESID 62 (D): HA 4.870 4.870 4.363 0.507 RESID 62 (D): CA 53.348 53.348 54.580 -1.232 RESID 62 (D): CB 42.600 42.600 42.076 0.524 RESID 62 (D): H 11.492 11.492 7.936 3.556 RESID 63 (E): N 126.564 126.564 120.347 6.217 RESID 63 (E): HA 3.795 3.795 3.870 -0.075 RESID 63 (E): CA 59.863 59.863 59.017 0.846 RESID 63 (E): CB 34.007 34.007 29.570 4.437 RESID 63 (E): H 8.982 8.982 8.733 0.249 RESID 64 (D): N 117.779 117.779 120.684 -2.905 RESID 64 (D): HA 4.401 4.401 4.365 0.036 RESID 64 (D): CA 57.664 57.664 57.588 0.076 RESID 64 (D): CB 40.369 40.369 40.856 -0.487 RESID 64 (D): H 8.272 8.272 8.029 0.243 RESID 65 (V): N 121.948 121.948 120.298 1.650 RESID 65 (V): HA 3.386 3.386 3.874 -0.488 RESID 65 (V): CA 65.913 65.913 65.864 0.049 RESID 65 (V): CB 31.465 31.465 31.859 -0.394 RESID 65 (V): H 7.335 7.335 7.476 -0.141 RESID 66 (L): N 120.747 120.747 121.693 -0.946 RESID 66 (L): HA 3.905 3.905 3.938 -0.033 RESID 66 (L): CA 58.076 58.076 58.148 -0.072 RESID 66 (L): CB 42.160 42.160 40.700 1.460 RESID 66 (L): H 8.164 8.164 8.149 0.015 RESID 67 (F): N 116.553 116.553 117.464 -0.911 RESID 67 (F): HA 3.900 3.900 4.023 -0.123 RESID 67 (F): CA 62.849 62.849 62.218 0.631 RESID 67 (F): CB 38.003 38.003 37.798 0.205 RESID 67 (F): H 8.350 8.350 8.026 0.324 RESID 68 (N): N 121.020 121.020 118.784 2.236 RESID 68 (N): HA 4.415 4.415 4.463 -0.048 RESID 68 (N): CA 56.725 56.725 56.206 0.519 RESID 68 (N): CB 38.071 38.071 38.377 -0.306 RESID 68 (N): H 8.001 8.001 7.797 0.204 RESID 69 (M): N 120.402 120.402 118.019 2.383 RESID 69 (M): HA 4.011 4.011 4.207 -0.196 RESID 69 (M): CA 59.605 59.605 59.132 0.473 RESID 69 (M): CB 31.867 31.867 32.737 -0.870 RESID 69 (M): H 8.465 8.465 8.128 0.337 RESID 70 (C): N 117.496 117.496 116.054 1.442 RESID 70 (C): CA 63.145 63.145 62.340 0.805 RESID 70 (C): CB 27.510 27.510 28.007 -0.497 RESID 70 (C): H 7.616 7.616 7.595 0.021 RESID 71 (T): N 118.640 118.640 115.693 2.947 RESID 71 (T): HA 4.270 4.270 4.086 0.184 RESID 71 (T): CA 67.980 67.980 66.623 1.357 RESID 71 (T): CB 67.949 67.949 68.514 -0.565 RESID 71 (T): H 8.509 8.509 8.328 0.181 RESID 72 (D): HA 4.430 4.430 4.521 -0.091 RESID 72 (D): CA 57.590 57.590 57.311 0.279 RESID 72 (D): CB 40.415 40.415 40.838 -0.423 RESID 73 (W): N 121.657 121.657 121.509 0.148 RESID 73 (W): HA 4.407 4.407 4.444 -0.037 RESID 73 (W): CA 62.951 62.951 61.951 1.000 RESID 73 (W): CB 29.114 29.114 30.137 -1.023 RESID 73 (W): H 7.780 7.780 7.556 0.224 RESID 74 (L): N 118.727 118.727 118.703 0.024 RESID 74 (L): HA 3.582 3.582 3.973 -0.391 RESID 74 (L): CA 58.184 58.184 58.138 0.046 RESID 74 (L): CB 37.610 37.610 41.886 -4.276 RESID 74 (L): H 8.490 8.490 7.946 0.544 RESID 75 (N): N 117.962 117.962 117.604 0.358 RESID 75 (N): HA 4.527 4.527 4.602 -0.075 RESID 75 (N): CA 56.501 56.501 55.861 0.639 RESID 75 (N): CB 37.999 37.999 37.934 0.065 RESID 75 (N): H 8.639 8.639 8.035 0.604 RESID 76 (H): N 120.823 120.823 119.004 1.819 RESID 76 (H): HA 4.450 4.450 4.212 0.238 RESID 76 (H): CA 58.737 58.737 59.252 -0.515 RESID 76 (H): CB 28.007 28.007 29.916 -1.909 RESID 76 (H): H 8.158 8.158 7.805 0.353 RESID 77 (M): N 118.749 118.749 115.465 3.284 RESID 77 (M): HA 4.071 4.071 3.827 0.244 RESID 77 (M): CA 55.827 55.827 57.440 -1.613 RESID 77 (M): CB 29.541 29.541 32.038 -2.497 RESID 77 (M): H 8.404 8.404 7.469 0.935 RESID 78 (Y): N 120.762 120.762 119.501 1.261 RESID 78 (Y): HA 3.662 3.662 4.070 -0.408 RESID 78 (Y): CA 62.640 62.640 61.959 0.681 RESID 78 (Y): CB 37.545 37.545 37.730 -0.185 RESID 78 (Y): H 8.322 8.322 7.663 0.659 RESID 79 (D): N 116.578 116.578 117.985 -1.407 RESID 79 (D): HA 4.106 4.106 4.388 -0.282 RESID 79 (D): CA 57.410 57.410 57.211 0.199 RESID 79 (D): CB 40.503 40.503 40.536 -0.033 RESID 79 (D): H 7.460 7.460 8.477 -1.017 RESID 80 (Q): N 116.175 116.175 118.389 -2.214 RESID 80 (Q): HA 4.056 4.056 4.093 -0.037 RESID 80 (Q): CA 57.629 57.629 58.586 -0.957 RESID 80 (Q): CB 29.662 29.662 28.627 1.035 RESID 80 (Q): H 7.552 7.552 8.514 -0.962 RESID 81 (L): N 118.398 118.398 117.419 0.979 RESID 81 (L): HA 4.233 4.233 4.418 -0.185 RESID 81 (L): CA 55.461 55.461 55.714 -0.253 RESID 81 (L): CB 42.406 42.406 41.441 0.965 RESID 81 (L): H 7.957 7.957 7.465 0.492 RESID 82 (K): N 119.114 119.114 118.201 0.913 RESID 82 (K): HA 3.841 3.841 4.248 -0.407 RESID 82 (K): CA 58.510 58.510 57.858 0.652 RESID 82 (K): CB 30.922 30.922 32.572 -1.650 RESID 82 (K): H 7.664 7.664 7.607 0.057 RESID 83 (D): N 118.655 118.655 118.007 0.648 RESID 83 (D): HA 4.819 4.819 4.456 0.363 RESID 83 (D): CA 53.886 53.886 54.999 -1.113 RESID 83 (D): CB 40.986 40.986 41.170 -0.184 RESID 83 (D): H 7.862 7.862 7.671 0.191 RESID 84 (W): N 121.757 121.757 121.067 0.690 RESID 84 (W): CA 58.462 58.462 56.010 2.452 RESID 84 (W): CB 28.934 28.934 29.558 -0.624 RESID 84 (W): H 7.925 7.925 7.294 0.631 N HA C CA CB H RESID 7 (G): 0.489 ----- ----- 1.409 ----- -0.012 RESID 8 (N): -0.206 0.073 ----- 0.116 0.149 0.083 RESID 9 (L): 0.674 -0.126 ----- -0.580 0.157 -0.414 RESID 10 (A): 0.260 0.190 ----- 0.881 0.141 -0.221 RESID 11 (A): 0.357 0.142 ----- 0.659 -0.429 0.576 RESID 12 (F): 3.168 0.342 ----- -0.143 0.395 0.121 RESID 13 (K): 1.901 -0.056 ----- -0.136 -0.394 -0.133 RESID 14 (A): 1.094 -0.920 ----- 0.582 0.063 0.535 RESID 15 (A): 1.775 0.040 ----- 0.732 0.758 0.310 RESID 16 (T): -2.800 -0.155 ----- -0.622 -0.291 0.199 RESID 17 (N): 2.880 -0.056 ----- 0.433 0.066 -0.165 RESID 18 (K): 0.237 -0.208 ----- 0.887 -1.403 0.099 RESID 19 (L): -1.276 -0.013 ----- 0.240 -1.293 -0.840 RESID 20 (F): 0.470 0.628 ----- -0.506 -0.696 0.127 RESID 21 (Q): 1.294 0.218 ----- -0.081 -0.499 -0.058 RESID 22 (L): -0.320 0.065 ----- -0.591 -1.818 0.114 RESID 23 (D): -2.289 0.204 ----- 0.086 0.762 0.394 RESID 24 (L): 1.616 -0.026 ----- -0.156 0.211 -0.202 RESID 25 (A): 1.418 -0.484 ----- -0.380 0.831 0.477 RESID 26 (V): -0.585 0.207 ----- -0.122 -0.913 -0.761 RESID 27 (I): 6.820 -0.221 ----- -0.342 -0.579 0.736 RESID 28 (Y): 4.620 -0.083 ----- -0.013 0.680 0.579 RESID 29 (D): 1.533 0.107 ----- -0.449 -0.836 0.120 RESID 30 (D): -2.074 0.569 ----- -0.596 1.520 0.326 RESID 31 (W): -6.268 -0.371 ----- 1.345 0.827 0.018 RESID 32 (Y): ----- ----- ----- -4.244 3.070 ----- RESID 33 (D): ----- ----- ----- -2.717 1.251 ----- RESID 34 (A): 7.156 -0.735 ----- 7.231 -2.212 0.988 RESID 35 (Y): 0.307 -0.411 ----- 2.042 -0.712 0.085 RESID 36 (T): -3.590 -0.317 ----- -0.367 1.274 -0.239 RESID 37 (R): -3.625 ----- ----- 1.732 ----- 0.431 RESID 40 (C): ----- ----- ----- -0.556 -1.489 ----- RESID 41 (I): -1.347 0.318 ----- -0.428 1.253 0.108 RESID 42 (R): 1.282 ----- ----- -0.344 0.269 0.448 RESID 43 (L): -0.757 0.684 ----- -0.799 0.773 -0.295 RESID 44 (R): -3.961 0.118 ----- 0.819 0.883 0.046 RESID 45 (I): -3.526 0.539 ----- 0.816 0.239 0.141 RESID 46 (E): 2.063 0.564 ----- -1.402 0.858 0.671 RESID 47 (D): -2.939 0.424 ----- -2.081 -0.311 -0.575 RESID 48 (R): -2.119 -0.237 ----- 0.788 -1.034 0.344 RESID 49 (S): 0.357 0.097 ----- -1.155 -0.376 -0.383 RESID 50 (G): -0.363 ----- ----- -0.445 ----- -0.053 RESID 51 (N): -0.774 -0.380 ----- 0.202 -2.116 0.484 RESID 52 (L): 2.246 -0.425 ----- 0.368 -0.230 0.071 RESID 53 (I): 7.121 -0.200 ----- 0.640 -1.701 0.944 RESID 54 (D): -3.786 -0.137 ----- -0.792 0.388 -0.312 RESID 55 (T): 1.495 0.558 ----- -1.964 -1.046 1.745 RESID 56 (S): 0.209 -0.443 ----- 1.443 0.780 -0.948 RESID 57 (T): -4.179 0.454 ----- -1.007 0.711 -0.793 RESID 58 (F): -4.268 -0.075 ----- -0.750 3.768 -0.401 RESID 59 (Y): -3.946 0.307 ----- -1.442 2.795 -0.256 RESID 60 (H): ----- ----- ----- 3.204 4.064 ----- RESID 61 (H): 1.873 ----- ----- 3.162 -2.026 -0.588 RESID 62 (D): 7.670 0.507 ----- -1.232 0.524 3.556 RESID 63 (E): 6.217 -0.075 ----- 0.846 4.437 0.249 RESID 64 (D): -2.905 0.036 ----- 0.076 -0.487 0.243 RESID 65 (V): 1.650 -0.488 ----- 0.049 -0.394 -0.141 RESID 66 (L): -0.946 -0.033 ----- -0.072 1.460 0.015 RESID 67 (F): -0.911 -0.123 ----- 0.631 0.205 0.324 RESID 68 (N): 2.236 -0.048 ----- 0.519 -0.306 0.204 RESID 69 (M): 2.383 -0.196 ----- 0.473 -0.870 0.337 RESID 70 (C): 1.442 ----- ----- 0.805 -0.497 0.021 RESID 71 (T): 2.947 0.184 ----- 1.357 -0.565 0.181 RESID 72 (D): ----- -0.091 ----- 0.279 -0.423 ----- RESID 73 (W): 0.148 -0.037 ----- 1.000 -1.023 0.224 RESID 74 (L): 0.024 -0.391 ----- 0.046 -4.276 0.544 RESID 75 (N): 0.358 -0.075 ----- 0.639 0.065 0.604 RESID 76 (H): 1.819 0.238 ----- -0.515 -1.909 0.353 RESID 77 (M): 3.284 0.244 ----- -1.613 -2.497 0.935 RESID 78 (Y): 1.261 -0.408 ----- 0.681 -0.185 0.659 RESID 79 (D): -1.407 -0.282 ----- 0.199 -0.033 -1.017 RESID 80 (Q): -2.214 -0.037 ----- -0.957 1.035 -0.962 RESID 81 (L): 0.979 -0.185 ----- -0.253 0.965 0.492 RESID 82 (K): 0.913 -0.407 ----- 0.652 -1.650 0.057 RESID 83 (D): 0.648 0.363 ----- -1.113 -0.184 0.191 RESID 84 (W): 0.690 ----- ----- 2.452 -0.624 0.631 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 71 Average Difference: -0.366 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 69 Average Difference: 0.007 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 77 Average Difference: -0.098 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 1.442 ppm Count: 73 Average Difference: 0.010 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 71 Average Difference: -0.160 +/- 0.641 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (S): CA 56.008 56.008 58.445 -2.437 RESID 7 (G): N 109.496 109.496 114.712 -5.216 RESID 7 (G): CA 46.042 46.042 46.401 -0.359 RESID 7 (G): H 8.432 8.432 9.012 -0.580 RESID 8 (N): N 119.432 119.432 119.863 -0.431 RESID 8 (N): HA 4.685 4.685 4.627 0.058 RESID 8 (N): CA 53.922 53.922 54.095 -0.173 RESID 8 (N): CB 37.970 37.970 38.454 -0.484 RESID 8 (N): H 8.367 8.367 7.889 0.478 RESID 9 (L): N 123.537 123.537 118.447 5.090 RESID 9 (L): HA 3.984 3.984 4.695 -0.711 RESID 9 (L): CA 56.417 56.417 54.676 1.740 RESID 9 (L): CB 41.566 41.566 42.185 -0.619 RESID 9 (L): H 7.922 7.922 7.721 0.201 RESID 10 (A): N 122.287 122.287 124.116 -1.829 RESID 10 (A): HA 4.127 4.127 4.068 0.059 RESID 10 (A): CA 55.912 55.912 55.358 0.554 RESID 10 (A): CB 17.998 17.998 18.273 -0.275 RESID 10 (A): H 8.064 8.064 8.162 -0.098 RESID 11 (A): N 121.326 121.326 119.826 1.500 RESID 11 (A): HA 4.207 4.207 4.209 -0.002 RESID 11 (A): CA 54.960 54.960 54.088 0.872 RESID 11 (A): CB 17.998 17.998 18.454 -0.456 RESID 11 (A): H 8.143 8.143 8.375 -0.232 RESID 12 (F): N 122.913 122.913 119.236 3.677 RESID 12 (F): HA 4.411 4.411 4.152 0.259 RESID 12 (F): CA 61.007 61.007 61.255 -0.248 RESID 12 (F): CB 39.499 39.499 39.214 0.285 RESID 12 (F): H 7.779 7.779 8.219 -0.440 RESID 13 (K): N 120.689 120.689 117.488 3.201 RESID 13 (K): HA 3.861 3.861 4.126 -0.265 RESID 13 (K): CA 59.099 59.099 59.199 -0.100 RESID 13 (K): CB 31.867 31.867 32.392 -0.525 RESID 13 (K): H 8.614 8.614 8.349 0.265 RESID 14 (A): N 122.076 122.076 121.311 0.765 RESID 14 (A): HA 3.182 3.182 4.150 -0.968 RESID 14 (A): CA 55.108 55.108 54.641 0.467 RESID 14 (A): CB 18.120 18.120 18.115 0.005 RESID 14 (A): H 8.178 8.178 7.587 0.591 RESID 15 (A): N 121.714 121.714 120.121 1.593 RESID 15 (A): HA 4.040 4.040 4.067 -0.027 RESID 15 (A): CA 55.158 55.158 54.928 0.230 RESID 15 (A): CB 19.042 19.042 18.071 0.971 RESID 15 (A): H 7.793 7.793 7.529 0.264 RESID 16 (T): N 111.959 111.959 113.617 -1.658 RESID 16 (T): HA 3.705 3.705 3.969 -0.264 RESID 16 (T): CA 66.762 66.762 67.068 -0.306 RESID 16 (T): CB 68.213 68.213 68.518 -0.305 RESID 16 (T): H 8.133 8.133 7.592 0.541 RESID 17 (N): N 121.090 121.090 117.931 3.159 RESID 17 (N): HA 4.520 4.520 4.504 0.016 RESID 17 (N): CA 56.191 56.191 55.847 0.344 RESID 17 (N): CB 38.365 38.365 38.508 -0.143 RESID 17 (N): H 8.152 8.152 7.721 0.431 RESID 18 (K): N 119.978 119.978 118.725 1.253 RESID 18 (K): HA 3.914 3.914 3.977 -0.063 RESID 18 (K): CA 59.865 59.865 58.145 1.720 RESID 18 (K): CB 30.999 30.999 31.423 -0.424 RESID 18 (K): H 7.568 7.568 7.641 -0.073 RESID 19 (L): N 117.558 117.558 119.414 -1.856 RESID 19 (L): HA 4.135 4.135 4.177 -0.042 RESID 19 (L): CA 58.001 58.001 57.481 0.520 RESID 19 (L): CB 40.823 40.823 41.516 -0.693 RESID 19 (L): H 7.001 7.001 7.957 -0.956 RESID 20 (F): N 121.123 121.123 118.016 3.107 RESID 20 (F): HA 4.873 4.873 4.204 0.669 RESID 20 (F): CA 60.375 60.375 60.540 -0.165 RESID 20 (F): CB 38.480 38.480 39.154 -0.674 RESID 20 (F): H 8.193 8.193 7.657 0.536 RESID 21 (Q): N 118.591 118.591 114.709 3.882 RESID 21 (Q): HA 4.208 4.208 4.242 -0.034 RESID 21 (Q): CA 58.055 58.055 56.727 1.328 RESID 21 (Q): CB 28.284 28.284 29.077 -0.793 RESID 21 (Q): H 7.918 7.918 7.934 -0.016 RESID 22 (L): N 118.477 118.477 116.503 1.974 RESID 22 (L): HA 4.534 4.534 4.546 -0.012 RESID 22 (L): CA 54.033 54.033 54.172 -0.139 RESID 22 (L): CB 41.469 41.469 42.567 -1.098 RESID 22 (L): H 7.561 7.561 7.550 0.011 RESID 23 (D): N 115.410 115.410 117.749 -2.339 RESID 23 (D): HA 4.280 4.280 4.191 0.089 RESID 23 (D): CA 55.494 55.494 55.657 -0.164 RESID 23 (D): CB 39.317 39.317 39.571 -0.254 RESID 23 (D): H 8.163 8.163 7.907 0.256 RESID 24 (L): N 116.367 116.367 114.697 1.670 RESID 24 (L): HA 4.790 4.790 4.815 -0.025 RESID 24 (L): CA 53.030 53.030 53.386 -0.356 RESID 24 (L): CB 43.867 43.867 44.452 -0.585 RESID 24 (L): H 7.136 7.136 7.430 -0.294 RESID 25 (A): N 123.243 123.243 120.783 2.460 RESID 25 (A): HA 4.480 4.480 4.678 -0.198 RESID 25 (A): CA 50.890 50.890 52.128 -1.238 RESID 25 (A): CB 21.655 21.655 22.127 -0.472 RESID 25 (A): H 8.931 8.931 8.539 0.392 RESID 26 (V): N 119.587 119.587 122.320 -2.733 RESID 26 (V): HA 4.889 4.889 4.766 0.123 RESID 26 (V): CA 61.278 61.278 60.910 0.368 RESID 26 (V): CB 33.310 33.310 34.403 -1.093 RESID 26 (V): H 7.575 7.575 8.393 -0.818 RESID 27 (I): N 130.377 130.377 126.658 3.719 RESID 27 (I): HA 4.489 4.489 4.779 -0.290 RESID 27 (I): CA 60.177 60.177 60.334 -0.157 RESID 27 (I): CB 40.019 40.019 39.630 0.390 RESID 27 (I): H 9.437 9.437 8.388 1.049 RESID 28 (Y): N 126.844 126.844 122.451 4.393 RESID 28 (Y): HA 5.709 5.709 5.641 0.068 RESID 28 (Y): CA 55.486 55.486 55.022 0.464 RESID 28 (Y): CB 42.019 42.019 40.746 1.273 RESID 28 (Y): H 8.531 8.531 8.174 0.357 RESID 29 (D): N 122.875 122.875 123.011 -0.136 RESID 29 (D): HA 4.966 4.966 4.600 0.366 RESID 29 (D): CA 53.659 53.659 53.065 0.594 RESID 29 (D): CB 44.660 44.660 43.448 1.212 RESID 29 (D): H 8.614 8.614 8.721 -0.107 RESID 30 (D): N 119.325 119.325 123.160 -3.835 RESID 30 (D): HA 5.447 5.447 4.623 0.824 RESID 30 (D): CA 53.501 53.501 53.579 -0.078 RESID 30 (D): CB 43.921 43.921 41.977 1.944 RESID 30 (D): H 8.607 8.607 8.236 0.371 RESID 31 (W): N 120.552 120.552 119.779 0.773 RESID 31 (W): HA 4.615 4.615 4.687 -0.072 RESID 31 (W): CA 58.000 58.000 57.193 0.807 RESID 31 (W): CB 31.500 31.500 27.764 3.736 RESID 31 (W): H 8.673 8.673 8.085 0.588 RESID 32 (Y): CA 52.400 52.400 57.966 -5.566 RESID 32 (Y): CB 42.350 42.350 39.102 3.248 RESID 33 (D): CA 52.400 52.400 54.915 -2.515 RESID 33 (D): CB 42.350 42.350 40.909 1.441 RESID 34 (A): N 126.709 126.709 125.954 0.755 RESID 34 (A): HA 3.845 3.845 4.491 -0.646 RESID 34 (A): CA 58.599 58.599 51.815 6.785 RESID 34 (A): CB 18.610 18.610 19.895 -1.285 RESID 34 (A): H 8.424 8.424 7.962 0.462 RESID 35 (Y): N 117.123 117.123 123.669 -6.546 RESID 35 (Y): HA 4.350 4.350 4.260 0.090 RESID 35 (Y): CA 60.466 60.466 60.891 -0.425 RESID 35 (Y): CB 38.113 38.113 38.623 -0.510 RESID 35 (Y): H 8.334 8.334 8.965 -0.631 RESID 36 (T): N 108.046 108.046 109.759 -1.713 RESID 36 (T): HA 4.018 4.018 4.219 -0.201 RESID 36 (T): CA 61.809 61.809 62.388 -0.579 RESID 36 (T): CB 69.926 69.926 68.966 0.960 RESID 36 (T): H 7.563 7.563 8.084 -0.521 RESID 37 (R): N 118.456 118.456 121.869 -3.413 RESID 37 (R): CA 57.001 57.001 54.779 2.222 RESID 37 (R): H 7.952 7.952 7.529 0.423 RESID 40 (C): CA 56.316 56.316 57.840 -1.524 RESID 40 (C): CB 29.999 29.999 29.926 0.073 RESID 41 (I): N 121.419 121.419 124.471 -3.052 RESID 41 (I): HA 4.709 4.709 4.552 0.157 RESID 41 (I): CA 60.462 60.462 60.934 -0.472 RESID 41 (I): CB 42.309 42.309 42.270 0.039 RESID 41 (I): H 8.459 8.459 9.105 -0.646 RESID 42 (R): N 127.916 127.916 126.905 1.011 RESID 42 (R): CA 54.501 54.501 54.373 0.128 RESID 42 (R): CB 33.204 33.204 33.904 -0.700 RESID 42 (R): H 9.004 9.004 9.046 -0.042 RESID 43 (L): N 124.715 124.715 127.120 -2.405 RESID 43 (L): HA 5.538 5.538 4.734 0.804 RESID 43 (L): CA 53.266 53.266 54.207 -0.941 RESID 43 (L): CB 46.163 46.163 42.735 3.428 RESID 43 (L): H 8.757 8.757 8.743 0.014 RESID 44 (R): N 123.499 123.499 125.731 -2.232 RESID 44 (R): HA 5.004 5.004 4.751 0.253 RESID 44 (R): CA 55.508 55.508 54.816 0.692 RESID 44 (R): CB 34.543 34.543 32.748 1.795 RESID 44 (R): H 9.366 9.366 8.738 0.628 RESID 45 (I): N 122.919 122.919 126.757 -3.838 RESID 45 (I): HA 5.260 5.260 4.607 0.653 RESID 45 (I): CA 59.933 59.933 59.261 0.672 RESID 45 (I): CB 39.751 39.751 38.443 1.308 RESID 45 (I): H 8.938 8.938 8.196 0.742 RESID 46 (E): N 126.745 126.745 126.939 -0.194 RESID 46 (E): HA 5.465 5.465 4.878 0.587 RESID 46 (E): CA 53.707 53.707 54.526 -0.820 RESID 46 (E): CB 35.276 35.276 34.128 1.148 RESID 46 (E): H 9.097 9.097 8.407 0.690 RESID 47 (D): N 117.988 117.988 124.092 -6.104 RESID 47 (D): HA 4.976 4.976 4.690 0.286 RESID 47 (D): CA 52.411 52.411 53.543 -1.132 RESID 47 (D): CB 41.609 41.609 43.068 -1.459 RESID 47 (D): H 8.209 8.209 8.971 -0.762 RESID 48 (R): N 117.098 117.098 123.462 -6.364 RESID 48 (R): HA 4.129 4.129 4.106 0.023 RESID 48 (R): CA 58.323 58.323 58.526 -0.203 RESID 48 (R): CB 29.511 29.511 29.805 -0.294 RESID 48 (R): H 8.872 8.872 8.646 0.226 RESID 49 (S): N 115.006 115.006 114.863 0.143 RESID 49 (S): HA 4.614 4.614 4.516 0.098 RESID 49 (S): CA 58.411 58.411 57.558 0.853 RESID 49 (S): CB 63.806 63.806 63.253 0.553 RESID 49 (S): H 8.142 8.142 8.659 -0.517 RESID 50 (G): N 109.042 109.042 109.430 -0.388 RESID 50 (G): CA 44.997 44.997 45.344 -0.347 RESID 50 (G): H 8.035 8.035 7.782 0.253 RESID 51 (N): N 119.842 119.842 118.055 1.787 RESID 51 (N): HA 4.546 4.546 4.951 -0.405 RESID 51 (N): CA 53.419 53.419 51.544 1.875 RESID 51 (N): CB 38.422 38.422 40.672 -2.250 RESID 51 (N): H 8.613 8.613 7.799 0.814 RESID 52 (L): N 124.085 124.085 121.976 2.109 RESID 52 (L): HA 4.142 4.142 4.675 -0.533 RESID 52 (L): CA 56.023 56.023 55.876 0.147 RESID 52 (L): CB 42.353 42.353 42.878 -0.525 RESID 52 (L): H 8.631 8.631 8.627 0.004 RESID 53 (I): N 129.362 129.362 120.840 8.522 RESID 53 (I): HA 4.137 4.137 4.495 -0.358 RESID 53 (I): CA 61.800 61.800 61.521 0.279 RESID 53 (I): CB 37.256 37.256 39.176 -1.920 RESID 53 (I): H 9.432 9.432 8.589 0.843 RESID 54 (D): N 113.575 113.575 118.279 -4.704 RESID 54 (D): HA 4.847 4.847 4.902 -0.055 RESID 54 (D): CA 53.586 53.586 54.247 -0.661 RESID 54 (D): CB 44.500 44.500 43.351 1.149 RESID 54 (D): H 7.761 7.761 7.704 0.057 RESID 55 (T): N 115.783 115.783 112.252 3.531 RESID 55 (T): HA 5.427 5.427 5.064 0.363 RESID 55 (T): CA 59.185 59.185 61.017 -1.832 RESID 55 (T): CB 70.551 70.551 71.884 -1.333 RESID 55 (T): H 10.106 10.106 8.282 1.824 RESID 56 (S): N 119.808 119.808 117.345 2.463 RESID 56 (S): HA 4.135 4.135 4.496 -0.361 RESID 56 (S): CA 58.001 58.001 57.687 0.314 RESID 56 (S): CB 65.039 65.039 66.285 -1.246 RESID 56 (S): H 7.872 7.872 8.446 -0.574 RESID 57 (T): N 117.962 117.962 118.383 -0.421 RESID 57 (T): HA 4.964 4.964 4.448 0.516 RESID 57 (T): CA 61.001 61.001 61.859 -0.858 RESID 57 (T): CB 70.881 70.881 70.089 0.792 RESID 57 (T): H 7.524 7.524 7.908 -0.384 RESID 58 (F): N 123.853 123.853 127.014 -3.161 RESID 58 (F): HA 4.603 4.603 4.865 -0.262 RESID 58 (F): CA 56.648 56.648 57.355 -0.707 RESID 58 (F): CB 43.583 43.583 41.657 1.926 RESID 58 (F): H 8.861 8.861 9.034 -0.173 RESID 59 (Y): N 117.898 117.898 120.853 -2.955 RESID 59 (Y): HA 5.328 5.328 4.858 0.470 RESID 59 (Y): CA 56.221 56.221 56.026 0.195 RESID 59 (Y): CB 42.106 42.106 39.153 2.953 RESID 59 (Y): H 8.328 8.328 8.513 -0.185 RESID 60 (H): CA 60.065 60.065 55.496 4.569 RESID 60 (H): CB 34.284 34.284 32.156 2.128 RESID 61 (H): N 121.880 121.880 123.462 -1.582 RESID 61 (H): CA 58.001 58.001 56.273 1.728 RESID 61 (H): CB 29.999 29.999 28.661 1.338 RESID 61 (H): H 7.734 7.734 8.700 -0.966 RESID 62 (D): N 128.148 128.148 126.983 1.165 RESID 62 (D): HA 4.870 4.870 4.719 0.151 RESID 62 (D): CA 53.348 53.348 53.343 0.005 RESID 62 (D): CB 42.600 42.600 42.422 0.178 RESID 62 (D): H 11.492 11.492 7.761 3.731 RESID 63 (E): N 126.564 126.564 127.194 -0.630 RESID 63 (E): HA 3.795 3.795 3.867 -0.072 RESID 63 (E): CA 59.863 59.863 59.728 0.135 RESID 63 (E): CB 34.007 34.007 29.331 4.676 RESID 63 (E): H 8.982 8.982 8.760 0.222 RESID 64 (D): N 117.779 117.779 119.479 -1.700 RESID 64 (D): HA 4.401 4.401 4.596 -0.195 RESID 64 (D): CA 57.664 57.664 56.630 1.034 RESID 64 (D): CB 40.369 40.369 40.687 -0.318 RESID 64 (D): H 8.272 8.272 7.797 0.475 RESID 65 (V): N 121.948 121.948 120.851 1.097 RESID 65 (V): HA 3.386 3.386 3.748 -0.362 RESID 65 (V): CA 65.913 65.913 65.989 -0.076 RESID 65 (V): CB 31.465 31.465 31.447 0.018 RESID 65 (V): H 7.335 7.335 8.651 -1.316 RESID 66 (L): N 120.747 120.747 120.598 0.149 RESID 66 (L): HA 3.905 3.905 3.695 0.210 RESID 66 (L): CA 58.076 58.076 58.203 -0.127 RESID 66 (L): CB 42.160 42.160 41.305 0.855 RESID 66 (L): H 8.164 8.164 7.764 0.400 RESID 67 (F): N 116.553 116.553 116.699 -0.146 RESID 67 (F): HA 3.900 3.900 4.206 -0.306 RESID 67 (F): CA 62.849 62.849 61.656 1.194 RESID 67 (F): CB 38.003 38.003 38.082 -0.079 RESID 67 (F): H 8.350 8.350 7.485 0.865 RESID 68 (N): N 121.020 121.020 119.024 1.996 RESID 68 (N): HA 4.415 4.415 4.410 0.005 RESID 68 (N): CA 56.725 56.725 56.651 0.073 RESID 68 (N): CB 38.071 38.071 38.693 -0.622 RESID 68 (N): H 8.001 8.001 7.829 0.172 RESID 69 (M): N 120.402 120.402 118.698 1.704 RESID 69 (M): HA 4.011 4.011 4.095 -0.084 RESID 69 (M): CA 59.605 59.605 59.344 0.261 RESID 69 (M): CB 31.867 31.867 32.267 -0.400 RESID 69 (M): H 8.465 8.465 7.856 0.609 RESID 70 (C): N 117.496 117.496 117.338 0.158 RESID 70 (C): CA 63.145 63.145 63.768 -0.623 RESID 70 (C): CB 27.510 27.510 26.916 0.594 RESID 70 (C): H 7.616 7.616 7.673 -0.057 RESID 71 (T): N 118.640 118.640 115.054 3.586 RESID 71 (T): HA 4.270 4.270 4.079 0.191 RESID 71 (T): CA 67.980 67.980 66.097 1.883 RESID 71 (T): CB 67.949 67.949 68.567 -0.618 RESID 71 (T): H 8.509 8.509 7.955 0.554 RESID 72 (D): HA 4.430 4.430 4.468 -0.038 RESID 72 (D): CA 57.590 57.590 57.374 0.216 RESID 72 (D): CB 40.415 40.415 40.767 -0.352 RESID 73 (W): N 121.657 121.657 121.092 0.565 RESID 73 (W): HA 4.407 4.407 4.397 0.010 RESID 73 (W): CA 62.951 62.951 61.694 1.257 RESID 73 (W): CB 29.114 29.114 29.790 -0.676 RESID 73 (W): H 7.780 7.780 7.591 0.189 RESID 74 (L): N 118.727 118.727 118.519 0.208 RESID 74 (L): HA 3.582 3.582 3.545 0.037 RESID 74 (L): CA 58.184 58.184 57.582 0.602 RESID 74 (L): CB 37.610 37.610 41.323 -3.713 RESID 74 (L): H 8.490 8.490 7.547 0.943 RESID 75 (N): N 117.962 117.962 117.579 0.383 RESID 75 (N): HA 4.527 4.527 4.560 -0.033 RESID 75 (N): CA 56.501 56.501 55.792 0.709 RESID 75 (N): CB 37.999 37.999 38.458 -0.459 RESID 75 (N): H 8.639 8.639 7.829 0.810 RESID 76 (H): N 120.823 120.823 119.780 1.043 RESID 76 (H): HA 4.450 4.450 4.162 0.288 RESID 76 (H): CA 58.737 58.737 59.148 -0.411 RESID 76 (H): CB 28.007 28.007 29.641 -1.634 RESID 76 (H): H 8.158 8.158 7.514 0.644 RESID 77 (M): N 118.749 118.749 115.592 3.157 RESID 77 (M): HA 4.071 4.071 3.798 0.273 RESID 77 (M): CA 55.827 55.827 57.294 -1.467 RESID 77 (M): CB 29.541 29.541 31.951 -2.410 RESID 77 (M): H 8.404 8.404 6.979 1.425 RESID 78 (Y): N 120.762 120.762 119.710 1.052 RESID 78 (Y): HA 3.662 3.662 4.020 -0.358 RESID 78 (Y): CA 62.640 62.640 60.324 2.316 RESID 78 (Y): CB 37.545 37.545 37.661 -0.116 RESID 78 (Y): H 8.322 8.322 7.235 1.087 RESID 79 (D): N 116.578 116.578 116.997 -0.419 RESID 79 (D): HA 4.106 4.106 4.394 -0.288 RESID 79 (D): CA 57.410 57.410 56.788 0.622 RESID 79 (D): CB 40.503 40.503 41.124 -0.621 RESID 79 (D): H 7.460 7.460 7.963 -0.503 RESID 80 (Q): N 116.175 116.175 120.072 -3.897 RESID 80 (Q): HA 4.056 4.056 4.035 0.021 RESID 80 (Q): CA 57.629 57.629 58.432 -0.803 RESID 80 (Q): CB 29.662 29.662 28.804 0.858 RESID 80 (Q): H 7.552 7.552 7.878 -0.326 RESID 81 (L): N 118.398 118.398 116.027 2.371 RESID 81 (L): HA 4.233 4.233 4.347 -0.114 RESID 81 (L): CA 55.461 55.461 55.280 0.181 RESID 81 (L): CB 42.406 42.406 41.625 0.781 RESID 81 (L): H 7.957 7.957 7.606 0.351 RESID 82 (K): N 119.114 119.114 117.548 1.566 RESID 82 (K): HA 3.841 3.841 4.425 -0.584 RESID 82 (K): CA 58.510 58.510 57.435 1.075 RESID 82 (K): CB 30.922 30.922 32.620 -1.698 RESID 82 (K): H 7.664 7.664 7.323 0.341 RESID 83 (D): N 118.655 118.655 119.399 -0.744 RESID 83 (D): HA 4.819 4.819 4.264 0.555 RESID 83 (D): CA 53.886 53.886 56.505 -2.619 RESID 83 (D): CB 40.986 40.986 41.014 -0.028 RESID 83 (D): H 7.862 7.862 7.562 0.300 RESID 84 (W): N 121.757 121.757 120.731 1.026 RESID 84 (W): CA 58.462 58.462 56.398 2.064 RESID 84 (W): CB 28.934 28.934 29.176 -0.242 RESID 84 (W): H 7.925 7.925 8.049 -0.124 N HA C CA CB H RESID 7 (G): -5.216 ----- ----- -0.359 ----- -0.580 RESID 8 (N): -0.431 0.058 ----- -0.173 -0.484 0.478 RESID 9 (L): 5.090 -0.711 ----- 1.740 -0.619 0.201 RESID 10 (A): -1.829 0.059 ----- 0.554 -0.275 -0.098 RESID 11 (A): 1.500 -0.002 ----- 0.872 -0.456 -0.232 RESID 12 (F): 3.677 0.259 ----- -0.248 0.285 -0.440 RESID 13 (K): 3.201 -0.265 ----- -0.100 -0.525 0.265 RESID 14 (A): 0.765 -0.968 ----- 0.467 0.005 0.591 RESID 15 (A): 1.593 -0.027 ----- 0.230 0.971 0.264 RESID 16 (T): -1.658 -0.264 ----- -0.306 -0.305 0.541 RESID 17 (N): 3.159 0.016 ----- 0.344 -0.143 0.431 RESID 18 (K): 1.253 -0.063 ----- 1.720 -0.424 -0.073 RESID 19 (L): -1.856 -0.042 ----- 0.520 -0.693 -0.956 RESID 20 (F): 3.107 0.669 ----- -0.165 -0.674 0.536 RESID 21 (Q): 3.882 -0.034 ----- 1.328 -0.793 -0.016 RESID 22 (L): 1.974 -0.012 ----- -0.139 -1.098 0.011 RESID 23 (D): -2.339 0.089 ----- -0.164 -0.254 0.256 RESID 24 (L): 1.670 -0.025 ----- -0.356 -0.585 -0.294 RESID 25 (A): 2.460 -0.198 ----- -1.238 -0.472 0.392 RESID 26 (V): -2.733 0.123 ----- 0.368 -1.093 -0.818 RESID 27 (I): 3.719 -0.290 ----- -0.157 0.390 1.049 RESID 28 (Y): 4.393 0.068 ----- 0.464 1.273 0.357 RESID 29 (D): -0.136 0.366 ----- 0.594 1.212 -0.107 RESID 30 (D): -3.835 0.824 ----- -0.078 1.944 0.371 RESID 31 (W): 0.773 -0.072 ----- 0.807 3.736 0.588 RESID 32 (Y): ----- ----- ----- -5.566 3.248 ----- RESID 33 (D): ----- ----- ----- -2.515 1.441 ----- RESID 34 (A): 0.755 -0.646 ----- 6.785 -1.285 0.462 RESID 35 (Y): -6.546 0.090 ----- -0.425 -0.510 -0.631 RESID 36 (T): -1.713 -0.201 ----- -0.579 0.960 -0.521 RESID 37 (R): -3.413 ----- ----- 2.222 ----- 0.423 RESID 40 (C): ----- ----- ----- -1.524 0.073 ----- RESID 41 (I): -3.052 0.157 ----- -0.472 0.039 -0.646 RESID 42 (R): 1.011 ----- ----- 0.128 -0.700 -0.042 RESID 43 (L): -2.405 0.804 ----- -0.941 3.428 0.014 RESID 44 (R): -2.232 0.253 ----- 0.692 1.795 0.628 RESID 45 (I): -3.838 0.653 ----- 0.672 1.308 0.742 RESID 46 (E): -0.194 0.587 ----- -0.820 1.148 0.690 RESID 47 (D): -6.104 0.286 ----- -1.132 -1.459 -0.762 RESID 48 (R): -6.364 0.023 ----- -0.203 -0.294 0.226 RESID 49 (S): 0.143 0.098 ----- 0.853 0.553 -0.517 RESID 50 (G): -0.388 ----- ----- -0.347 ----- 0.253 RESID 51 (N): 1.787 -0.405 ----- 1.875 -2.250 0.814 RESID 52 (L): 2.109 -0.533 ----- 0.147 -0.525 0.004 RESID 53 (I): 8.522 -0.358 ----- 0.279 -1.920 0.843 RESID 54 (D): -4.704 -0.055 ----- -0.661 1.149 0.057 RESID 55 (T): 3.531 0.363 ----- -1.832 -1.333 1.824 RESID 56 (S): 2.463 -0.361 ----- 0.314 -1.246 -0.574 RESID 57 (T): -0.421 0.516 ----- -0.858 0.792 -0.384 RESID 58 (F): -3.161 -0.262 ----- -0.707 1.926 -0.173 RESID 59 (Y): -2.955 0.470 ----- 0.195 2.953 -0.185 RESID 60 (H): ----- ----- ----- 4.569 2.128 ----- RESID 61 (H): -1.582 ----- ----- 1.728 1.338 -0.966 RESID 62 (D): 1.165 0.151 ----- 0.005 0.178 3.731 RESID 63 (E): -0.630 -0.072 ----- 0.135 4.676 0.222 RESID 64 (D): -1.700 -0.195 ----- 1.034 -0.318 0.475 RESID 65 (V): 1.097 -0.362 ----- -0.076 0.018 -1.316 RESID 66 (L): 0.149 0.210 ----- -0.127 0.855 0.400 RESID 67 (F): -0.146 -0.306 ----- 1.194 -0.079 0.865 RESID 68 (N): 1.996 0.005 ----- 0.073 -0.622 0.172 RESID 69 (M): 1.704 -0.084 ----- 0.261 -0.400 0.609 RESID 70 (C): 0.158 ----- ----- -0.623 0.594 -0.057 RESID 71 (T): 3.586 0.191 ----- 1.883 -0.618 0.554 RESID 72 (D): ----- -0.038 ----- 0.216 -0.352 ----- RESID 73 (W): 0.565 0.010 ----- 1.257 -0.676 0.189 RESID 74 (L): 0.208 0.037 ----- 0.602 -3.713 0.943 RESID 75 (N): 0.383 -0.033 ----- 0.709 -0.459 0.810 RESID 76 (H): 1.043 0.288 ----- -0.411 -1.634 0.644 RESID 77 (M): 3.157 0.273 ----- -1.467 -2.410 1.425 RESID 78 (Y): 1.052 -0.358 ----- 2.316 -0.116 1.087 RESID 79 (D): -0.419 -0.288 ----- 0.622 -0.621 -0.503 RESID 80 (Q): -3.897 0.021 ----- -0.803 0.858 -0.326 RESID 81 (L): 2.371 -0.114 ----- 0.181 0.781 0.351 RESID 82 (K): 1.566 -0.584 ----- 1.075 -1.698 0.341 RESID 83 (D): -0.744 0.555 ----- -2.619 -0.028 0.300 RESID 84 (W): 1.026 ----- ----- 2.064 -0.242 -0.124 DATA CS_STAT_INFO N RMS: 2.858 ppm Count: 71 Average Difference: -0.100 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 69 Average Difference: -0.025 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.519 ppm Count: 77 Average Difference: -0.175 +/- 1.518 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 73 Average Difference: -0.105 +/- 1.436 ppm DATA CS_STAT_INFO HN RMS: 0.743 ppm Count: 71 Average Difference: -0.212 +/- 0.717 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (S): CA 56.008 56.008 58.120 -2.112 RESID 7 (G): N 109.496 109.496 108.804 0.692 RESID 7 (G): CA 46.042 46.042 44.894 1.148 RESID 7 (G): H 8.432 8.432 8.155 0.277 RESID 8 (N): N 119.432 119.432 115.477 3.955 RESID 8 (N): HA 4.685 4.685 4.497 0.188 RESID 8 (N): CA 53.922 53.922 53.721 0.201 RESID 8 (N): CB 37.970 37.970 37.646 0.324 RESID 8 (N): H 8.367 8.367 8.330 0.037 RESID 9 (L): N 123.537 123.537 118.683 4.854 RESID 9 (L): HA 3.984 3.984 4.139 -0.155 RESID 9 (L): CA 56.417 56.417 54.722 1.695 RESID 9 (L): CB 41.566 41.566 41.157 0.409 RESID 9 (L): H 7.922 7.922 7.668 0.254 RESID 10 (A): N 122.287 122.287 124.011 -1.724 RESID 10 (A): HA 4.127 4.127 3.997 0.130 RESID 10 (A): CA 55.912 55.912 55.243 0.669 RESID 10 (A): CB 17.998 17.998 18.165 -0.167 RESID 10 (A): H 8.064 8.064 8.082 -0.018 RESID 11 (A): N 121.326 121.326 119.535 1.791 RESID 11 (A): HA 4.207 4.207 4.220 -0.013 RESID 11 (A): CA 54.960 54.960 53.682 1.278 RESID 11 (A): CB 17.998 17.998 18.477 -0.479 RESID 11 (A): H 8.143 8.143 8.199 -0.056 RESID 12 (F): N 122.913 122.913 119.740 3.173 RESID 12 (F): HA 4.411 4.411 4.127 0.284 RESID 12 (F): CA 61.007 61.007 60.781 0.226 RESID 12 (F): CB 39.499 39.499 39.200 0.299 RESID 12 (F): H 7.779 7.779 8.197 -0.418 RESID 13 (K): N 120.689 120.689 118.619 2.070 RESID 13 (K): HA 3.861 3.861 4.069 -0.208 RESID 13 (K): CA 59.099 59.099 58.415 0.684 RESID 13 (K): CB 31.867 31.867 31.508 0.359 RESID 13 (K): H 8.614 8.614 8.632 -0.018 RESID 14 (A): N 122.076 122.076 120.896 1.180 RESID 14 (A): HA 3.182 3.182 4.091 -0.909 RESID 14 (A): CA 55.108 55.108 54.575 0.533 RESID 14 (A): CB 18.120 18.120 17.940 0.180 RESID 14 (A): H 8.178 8.178 7.772 0.406 RESID 15 (A): N 121.714 121.714 119.780 1.934 RESID 15 (A): HA 4.040 4.040 3.980 0.060 RESID 15 (A): CA 55.158 55.158 54.424 0.734 RESID 15 (A): CB 19.042 19.042 18.060 0.982 RESID 15 (A): H 7.793 7.793 7.464 0.329 RESID 16 (T): N 111.959 111.959 114.582 -2.623 RESID 16 (T): HA 3.705 3.705 3.839 -0.134 RESID 16 (T): CA 66.762 66.762 67.041 -0.279 RESID 16 (T): CB 68.213 68.213 68.531 -0.318 RESID 16 (T): H 8.133 8.133 7.961 0.172 RESID 17 (N): N 121.090 121.090 118.958 2.132 RESID 17 (N): HA 4.520 4.520 4.485 0.035 RESID 17 (N): CA 56.191 56.191 56.107 0.084 RESID 17 (N): CB 38.365 38.365 38.835 -0.470 RESID 17 (N): H 8.152 8.152 7.791 0.361 RESID 18 (K): N 119.978 119.978 118.541 1.437 RESID 18 (K): HA 3.914 3.914 3.954 -0.040 RESID 18 (K): CA 59.865 59.865 58.739 1.126 RESID 18 (K): CB 30.999 30.999 31.901 -0.902 RESID 18 (K): H 7.568 7.568 7.454 0.114 RESID 19 (L): N 117.558 117.558 118.721 -1.163 RESID 19 (L): HA 4.135 4.135 4.271 -0.136 RESID 19 (L): CA 58.001 58.001 57.349 0.652 RESID 19 (L): CB 40.823 40.823 42.043 -1.220 RESID 19 (L): H 7.001 7.001 7.472 -0.471 RESID 20 (F): N 121.123 121.123 118.537 2.586 RESID 20 (F): HA 4.873 4.873 4.220 0.653 RESID 20 (F): CA 60.375 60.375 60.789 -0.414 RESID 20 (F): CB 38.480 38.480 38.950 -0.470 RESID 20 (F): H 8.193 8.193 7.865 0.328 RESID 21 (Q): N 118.591 118.591 117.925 0.666 RESID 21 (Q): HA 4.208 4.208 3.926 0.282 RESID 21 (Q): CA 58.055 58.055 58.370 -0.314 RESID 21 (Q): CB 28.284 28.284 28.719 -0.435 RESID 21 (Q): H 7.918 7.918 7.738 0.180 RESID 22 (L): N 118.477 118.477 118.265 0.212 RESID 22 (L): HA 4.534 4.534 4.454 0.080 RESID 22 (L): CA 54.033 54.033 54.056 -0.022 RESID 22 (L): CB 41.469 41.469 42.602 -1.133 RESID 22 (L): H 7.561 7.561 7.649 -0.088 RESID 23 (D): N 115.410 115.410 118.627 -3.217 RESID 23 (D): HA 4.280 4.280 4.092 0.188 RESID 23 (D): CA 55.494 55.494 55.362 0.132 RESID 23 (D): CB 39.317 39.317 39.448 -0.131 RESID 23 (D): H 8.163 8.163 7.573 0.590 RESID 24 (L): N 116.367 116.367 115.210 1.157 RESID 24 (L): HA 4.790 4.790 4.819 -0.029 RESID 24 (L): CA 53.030 53.030 53.450 -0.420 RESID 24 (L): CB 43.867 43.867 44.165 -0.298 RESID 24 (L): H 7.136 7.136 7.796 -0.660 RESID 25 (A): N 123.243 123.243 120.623 2.620 RESID 25 (A): HA 4.480 4.480 4.715 -0.235 RESID 25 (A): CA 50.890 50.890 51.660 -0.770 RESID 25 (A): CB 21.655 21.655 21.708 -0.053 RESID 25 (A): H 8.931 8.931 8.314 0.617 RESID 26 (V): N 119.587 119.587 119.259 0.328 RESID 26 (V): HA 4.889 4.889 4.587 0.302 RESID 26 (V): CA 61.278 61.278 61.635 -0.357 RESID 26 (V): CB 33.310 33.310 35.267 -1.957 RESID 26 (V): H 7.575 7.575 8.283 -0.708 RESID 27 (I): N 130.377 130.377 124.627 5.750 RESID 27 (I): HA 4.489 4.489 4.859 -0.370 RESID 27 (I): CA 60.177 60.177 60.437 -0.260 RESID 27 (I): CB 40.019 40.019 40.816 -0.798 RESID 27 (I): H 9.437 9.437 8.478 0.959 RESID 28 (Y): N 126.844 126.844 120.965 5.879 RESID 28 (Y): HA 5.709 5.709 5.641 0.068 RESID 28 (Y): CA 55.486 55.486 55.025 0.461 RESID 28 (Y): CB 42.019 42.019 41.288 0.731 RESID 28 (Y): H 8.531 8.531 8.238 0.293 RESID 29 (D): N 122.875 122.875 122.610 0.265 RESID 29 (D): HA 4.966 4.966 4.893 0.073 RESID 29 (D): CA 53.659 53.659 53.887 -0.228 RESID 29 (D): CB 44.660 44.660 43.633 1.027 RESID 29 (D): H 8.614 8.614 8.737 -0.123 RESID 30 (D): N 119.325 119.325 120.721 -1.396 RESID 30 (D): HA 5.447 5.447 4.987 0.460 RESID 30 (D): CA 53.501 53.501 53.480 0.021 RESID 30 (D): CB 43.921 43.921 42.415 1.506 RESID 30 (D): H 8.607 8.607 8.674 -0.067 RESID 31 (W): N 120.552 120.552 126.026 -5.474 RESID 31 (W): HA 4.615 4.615 4.232 0.383 RESID 31 (W): CA 58.000 58.000 58.495 -0.494 RESID 31 (W): CB 31.500 31.500 27.639 3.861 RESID 31 (W): H 8.673 8.673 8.949 -0.276 RESID 32 (Y): CA 52.400 52.400 58.938 -6.538 RESID 32 (Y): CB 42.350 42.350 39.119 3.231 RESID 33 (D): CA 52.400 52.400 54.221 -1.821 RESID 33 (D): CB 42.350 42.350 40.576 1.774 RESID 34 (A): N 126.709 126.709 122.261 4.448 RESID 34 (A): HA 3.845 3.845 4.726 -0.881 RESID 34 (A): CA 58.599 58.599 51.430 7.169 RESID 34 (A): CB 18.610 18.610 20.879 -2.269 RESID 34 (A): H 8.424 8.424 7.469 0.955 RESID 35 (Y): N 117.123 117.123 115.121 2.002 RESID 35 (Y): HA 4.350 4.350 4.617 -0.267 RESID 35 (Y): CA 60.466 60.466 58.798 1.668 RESID 35 (Y): CB 38.113 38.113 38.489 -0.376 RESID 35 (Y): H 8.334 8.334 8.406 -0.072 RESID 36 (T): N 108.046 108.046 117.534 -9.488 RESID 36 (T): HA 4.018 4.018 4.122 -0.104 RESID 36 (T): CA 61.809 61.809 60.778 1.031 RESID 36 (T): CB 69.926 69.926 67.252 2.674 RESID 36 (T): H 7.563 7.563 8.059 -0.496 RESID 37 (R): N 118.456 118.456 121.724 -3.268 RESID 37 (R): CA 57.001 57.001 58.464 -1.463 RESID 37 (R): H 7.952 7.952 7.768 0.184 RESID 40 (C): CA 56.316 56.316 56.763 -0.447 RESID 40 (C): CB 29.999 29.999 30.161 -0.162 RESID 41 (I): N 121.419 121.419 122.644 -1.225 RESID 41 (I): HA 4.709 4.709 4.992 -0.283 RESID 41 (I): CA 60.462 60.462 60.528 -0.066 RESID 41 (I): CB 42.309 42.309 41.974 0.335 RESID 41 (I): H 8.459 8.459 8.237 0.222 RESID 42 (R): N 127.916 127.916 126.620 1.296 RESID 42 (R): CA 54.501 54.501 54.326 0.175 RESID 42 (R): CB 33.204 33.204 34.585 -1.381 RESID 42 (R): H 9.004 9.004 8.945 0.059 RESID 43 (L): N 124.715 124.715 126.648 -1.933 RESID 43 (L): HA 5.538 5.538 4.948 0.590 RESID 43 (L): CA 53.266 53.266 54.409 -1.143 RESID 43 (L): CB 46.163 46.163 43.609 2.554 RESID 43 (L): H 8.757 8.757 9.241 -0.484 RESID 44 (R): N 123.499 123.499 126.090 -2.591 RESID 44 (R): HA 5.004 5.004 4.868 0.136 RESID 44 (R): CA 55.508 55.508 54.862 0.646 RESID 44 (R): CB 34.543 34.543 33.049 1.494 RESID 44 (R): H 9.366 9.366 9.448 -0.082 RESID 45 (I): N 122.919 122.919 127.920 -5.001 RESID 45 (I): HA 5.260 5.260 4.546 0.714 RESID 45 (I): CA 59.933 59.933 58.951 0.982 RESID 45 (I): CB 39.751 39.751 39.272 0.479 RESID 45 (I): H 8.938 8.938 8.822 0.116 RESID 46 (E): N 126.745 126.745 125.258 1.487 RESID 46 (E): HA 5.465 5.465 4.806 0.659 RESID 46 (E): CA 53.707 53.707 54.389 -0.682 RESID 46 (E): CB 35.276 35.276 33.062 2.214 RESID 46 (E): H 9.097 9.097 8.624 0.473 RESID 47 (D): N 117.988 117.988 121.415 -3.427 RESID 47 (D): HA 4.976 4.976 4.817 0.159 RESID 47 (D): CA 52.411 52.411 52.880 -0.469 RESID 47 (D): CB 41.609 41.609 43.702 -2.093 RESID 47 (D): H 8.209 8.209 8.844 -0.635 RESID 48 (R): N 117.098 117.098 121.375 -4.277 RESID 48 (R): HA 4.129 4.129 4.312 -0.183 RESID 48 (R): CA 58.323 58.323 57.308 1.015 RESID 48 (R): CB 29.511 29.511 29.468 0.043 RESID 48 (R): H 8.872 8.872 8.840 0.032 RESID 49 (S): N 115.006 115.006 114.436 0.570 RESID 49 (S): HA 4.614 4.614 4.593 0.021 RESID 49 (S): CA 58.411 58.411 57.919 0.492 RESID 49 (S): CB 63.806 63.806 63.062 0.744 RESID 49 (S): H 8.142 8.142 7.754 0.388 RESID 50 (G): N 109.042 109.042 111.234 -2.192 RESID 50 (G): CA 44.997 44.997 45.352 -0.354 RESID 50 (G): H 8.035 8.035 7.955 0.080 RESID 51 (N): N 119.842 119.842 118.802 1.040 RESID 51 (N): HA 4.546 4.546 4.966 -0.420 RESID 51 (N): CA 53.419 53.419 52.593 0.826 RESID 51 (N): CB 38.422 38.422 40.944 -2.522 RESID 51 (N): H 8.613 8.613 7.774 0.839 RESID 52 (L): N 124.085 124.085 122.345 1.740 RESID 52 (L): HA 4.142 4.142 4.583 -0.441 RESID 52 (L): CA 56.023 56.023 55.751 0.272 RESID 52 (L): CB 42.353 42.353 42.540 -0.187 RESID 52 (L): H 8.631 8.631 8.493 0.138 RESID 53 (I): N 129.362 129.362 122.085 7.277 RESID 53 (I): HA 4.137 4.137 4.462 -0.325 RESID 53 (I): CA 61.800 61.800 62.073 -0.273 RESID 53 (I): CB 37.256 37.256 38.864 -1.608 RESID 53 (I): H 9.432 9.432 8.912 0.520 RESID 54 (D): N 113.575 113.575 117.961 -4.386 RESID 54 (D): HA 4.847 4.847 5.044 -0.197 RESID 54 (D): CA 53.586 53.586 54.000 -0.414 RESID 54 (D): CB 44.500 44.500 44.738 -0.238 RESID 54 (D): H 7.761 7.761 7.953 -0.192 RESID 55 (T): N 115.783 115.783 112.442 3.341 RESID 55 (T): HA 5.427 5.427 5.341 0.086 RESID 55 (T): CA 59.185 59.185 60.589 -1.404 RESID 55 (T): CB 70.551 70.551 72.025 -1.474 RESID 55 (T): H 10.106 10.106 8.284 1.822 RESID 56 (S): N 119.808 119.808 117.582 2.226 RESID 56 (S): HA 4.135 4.135 4.546 -0.411 RESID 56 (S): CA 58.001 58.001 57.658 0.343 RESID 56 (S): CB 65.039 65.039 64.544 0.495 RESID 56 (S): H 7.872 7.872 8.917 -1.045 RESID 57 (T): N 117.962 117.962 121.066 -3.104 RESID 57 (T): HA 4.964 4.964 4.883 0.081 RESID 57 (T): CA 61.001 61.001 61.579 -0.578 RESID 57 (T): CB 70.881 70.881 70.345 0.536 RESID 57 (T): H 7.524 7.524 7.883 -0.359 RESID 58 (F): N 123.853 123.853 125.168 -1.315 RESID 58 (F): HA 4.603 4.603 4.726 -0.123 RESID 58 (F): CA 56.648 56.648 57.241 -0.593 RESID 58 (F): CB 43.583 43.583 42.233 1.351 RESID 58 (F): H 8.861 8.861 8.493 0.368 RESID 59 (Y): N 117.898 117.898 120.693 -2.795 RESID 59 (Y): HA 5.328 5.328 4.872 0.456 RESID 59 (Y): CA 56.221 56.221 57.596 -1.375 RESID 59 (Y): CB 42.106 42.106 40.632 1.474 RESID 59 (Y): H 8.328 8.328 8.615 -0.287 RESID 60 (H): CA 60.065 60.065 56.250 3.815 RESID 60 (H): CB 34.284 34.284 32.074 2.211 RESID 61 (H): N 121.880 121.880 124.015 -2.135 RESID 61 (H): CA 58.001 58.001 55.188 2.813 RESID 61 (H): CB 29.999 29.999 28.094 1.905 RESID 61 (H): H 7.734 7.734 8.302 -0.568 RESID 62 (D): N 128.148 128.148 123.746 4.402 RESID 62 (D): HA 4.870 4.870 4.863 0.007 RESID 62 (D): CA 53.348 53.348 54.171 -0.823 RESID 62 (D): CB 42.600 42.600 44.113 -1.513 RESID 62 (D): H 11.492 11.492 8.193 3.299 RESID 63 (E): N 126.564 126.564 125.468 1.096 RESID 63 (E): HA 3.795 3.795 3.834 -0.039 RESID 63 (E): CA 59.863 59.863 60.117 -0.254 RESID 63 (E): CB 34.007 34.007 30.244 3.763 RESID 63 (E): H 8.982 8.982 8.802 0.180 RESID 64 (D): N 117.779 117.779 117.889 -0.110 RESID 64 (D): HA 4.401 4.401 4.554 -0.153 RESID 64 (D): CA 57.664 57.664 57.147 0.518 RESID 64 (D): CB 40.369 40.369 40.619 -0.250 RESID 64 (D): H 8.272 8.272 8.744 -0.472 RESID 65 (V): N 121.948 121.948 119.857 2.091 RESID 65 (V): HA 3.386 3.386 3.736 -0.350 RESID 65 (V): CA 65.913 65.913 65.557 0.356 RESID 65 (V): CB 31.465 31.465 31.376 0.089 RESID 65 (V): H 7.335 7.335 7.853 -0.518 RESID 66 (L): N 120.747 120.747 120.698 0.049 RESID 66 (L): HA 3.905 3.905 3.827 0.078 RESID 66 (L): CA 58.076 58.076 57.937 0.139 RESID 66 (L): CB 42.160 42.160 40.629 1.531 RESID 66 (L): H 8.164 8.164 7.452 0.712 RESID 67 (F): N 116.553 116.553 117.986 -1.433 RESID 67 (F): HA 3.900 3.900 3.978 -0.078 RESID 67 (F): CA 62.849 62.849 61.867 0.982 RESID 67 (F): CB 38.003 38.003 37.724 0.279 RESID 67 (F): H 8.350 8.350 7.390 0.960 RESID 68 (N): N 121.020 121.020 117.564 3.456 RESID 68 (N): HA 4.415 4.415 4.387 0.028 RESID 68 (N): CA 56.725 56.725 56.023 0.702 RESID 68 (N): CB 38.071 38.071 38.461 -0.390 RESID 68 (N): H 8.001 8.001 7.848 0.153 RESID 69 (M): N 120.402 120.402 118.341 2.061 RESID 69 (M): HA 4.011 4.011 4.124 -0.113 RESID 69 (M): CA 59.605 59.605 59.227 0.378 RESID 69 (M): CB 31.867 31.867 32.532 -0.665 RESID 69 (M): H 8.465 8.465 7.604 0.861 RESID 70 (C): N 117.496 117.496 116.725 0.771 RESID 70 (C): CA 63.145 63.145 63.436 -0.291 RESID 70 (C): CB 27.510 27.510 27.271 0.239 RESID 70 (C): H 7.616 7.616 7.563 0.053 RESID 71 (T): N 118.640 118.640 115.005 3.635 RESID 71 (T): HA 4.270 4.270 4.029 0.241 RESID 71 (T): CA 67.980 67.980 65.807 2.173 RESID 71 (T): CB 67.949 67.949 68.380 -0.431 RESID 71 (T): H 8.509 8.509 7.804 0.705 RESID 72 (D): HA 4.430 4.430 4.396 0.034 RESID 72 (D): CA 57.590 57.590 57.703 -0.113 RESID 72 (D): CB 40.415 40.415 40.843 -0.428 RESID 73 (W): N 121.657 121.657 121.135 0.522 RESID 73 (W): HA 4.407 4.407 4.368 0.039 RESID 73 (W): CA 62.951 62.951 60.980 1.971 RESID 73 (W): CB 29.114 29.114 29.558 -0.444 RESID 73 (W): H 7.780 7.780 7.869 -0.089 RESID 74 (L): N 118.727 118.727 117.308 1.419 RESID 74 (L): HA 3.582 3.582 3.887 -0.305 RESID 74 (L): CA 58.184 58.184 57.889 0.294 RESID 74 (L): CB 37.610 37.610 41.487 -3.877 RESID 74 (L): H 8.490 8.490 7.567 0.923 RESID 75 (N): N 117.962 117.962 115.064 2.898 RESID 75 (N): HA 4.527 4.527 4.532 -0.005 RESID 75 (N): CA 56.501 56.501 54.645 1.856 RESID 75 (N): CB 37.999 37.999 38.562 -0.563 RESID 75 (N): H 8.639 8.639 7.776 0.864 RESID 76 (H): N 120.823 120.823 120.172 0.651 RESID 76 (H): HA 4.450 4.450 4.182 0.268 RESID 76 (H): CA 58.737 58.737 59.555 -0.818 RESID 76 (H): CB 28.007 28.007 29.853 -1.846 RESID 76 (H): H 8.158 8.158 7.465 0.693 RESID 77 (M): N 118.749 118.749 115.274 3.475 RESID 77 (M): HA 4.071 4.071 3.731 0.340 RESID 77 (M): CA 55.827 55.827 58.188 -2.361 RESID 77 (M): CB 29.541 29.541 31.726 -2.185 RESID 77 (M): H 8.404 8.404 7.265 1.139 RESID 78 (Y): N 120.762 120.762 118.605 2.157 RESID 78 (Y): HA 3.662 3.662 3.956 -0.294 RESID 78 (Y): CA 62.640 62.640 61.645 0.995 RESID 78 (Y): CB 37.545 37.545 37.430 0.115 RESID 78 (Y): H 8.322 8.322 7.619 0.703 RESID 79 (D): N 116.578 116.578 116.615 -0.037 RESID 79 (D): HA 4.106 4.106 4.344 -0.238 RESID 79 (D): CA 57.410 57.410 56.967 0.444 RESID 79 (D): CB 40.503 40.503 40.625 -0.122 RESID 79 (D): H 7.460 7.460 8.277 -0.817 RESID 80 (Q): N 116.175 116.175 117.364 -1.189 RESID 80 (Q): HA 4.056 4.056 4.185 -0.129 RESID 80 (Q): CA 57.629 57.629 57.803 -0.174 RESID 80 (Q): CB 29.662 29.662 29.303 0.359 RESID 80 (Q): H 7.552 7.552 7.320 0.232 RESID 81 (L): N 118.398 118.398 117.368 1.030 RESID 81 (L): HA 4.233 4.233 3.525 0.708 RESID 81 (L): CA 55.461 55.461 56.108 -0.648 RESID 81 (L): CB 42.406 42.406 41.483 0.923 RESID 81 (L): H 7.957 7.957 7.248 0.709 RESID 82 (K): N 119.114 119.114 117.907 1.207 RESID 82 (K): HA 3.841 3.841 3.920 -0.079 RESID 82 (K): CA 58.510 58.510 58.769 -0.259 RESID 82 (K): CB 30.922 30.922 32.139 -1.217 RESID 82 (K): H 7.664 7.664 7.359 0.305 RESID 83 (D): N 118.655 118.655 117.378 1.277 RESID 83 (D): HA 4.819 4.819 4.510 0.309 RESID 83 (D): CA 53.886 53.886 56.119 -2.233 RESID 83 (D): CB 40.986 40.986 41.472 -0.486 RESID 83 (D): H 7.862 7.862 7.903 -0.041 RESID 84 (W): N 121.757 121.757 118.937 2.820 RESID 84 (W): CA 58.462 58.462 54.988 3.474 RESID 84 (W): CB 28.934 28.934 28.143 0.791 RESID 84 (W): H 7.925 7.925 7.064 0.861 N HA C CA CB H RESID 7 (G): 0.692 ----- ----- 1.148 ----- 0.277 RESID 8 (N): 3.955 0.188 ----- 0.201 0.324 0.037 RESID 9 (L): 4.854 -0.155 ----- 1.695 0.409 0.254 RESID 10 (A): -1.724 0.130 ----- 0.669 -0.167 -0.018 RESID 11 (A): 1.791 -0.013 ----- 1.278 -0.479 -0.056 RESID 12 (F): 3.173 0.284 ----- 0.226 0.299 -0.418 RESID 13 (K): 2.070 -0.208 ----- 0.684 0.359 -0.018 RESID 14 (A): 1.180 -0.909 ----- 0.533 0.180 0.406 RESID 15 (A): 1.934 0.060 ----- 0.734 0.982 0.329 RESID 16 (T): -2.623 -0.134 ----- -0.279 -0.318 0.172 RESID 17 (N): 2.132 0.035 ----- 0.084 -0.470 0.361 RESID 18 (K): 1.437 -0.040 ----- 1.126 -0.902 0.114 RESID 19 (L): -1.163 -0.136 ----- 0.652 -1.220 -0.471 RESID 20 (F): 2.586 0.653 ----- -0.414 -0.470 0.328 RESID 21 (Q): 0.666 0.282 ----- -0.314 -0.435 0.180 RESID 22 (L): 0.212 0.080 ----- -0.022 -1.133 -0.088 RESID 23 (D): -3.217 0.188 ----- 0.132 -0.131 0.590 RESID 24 (L): 1.157 -0.029 ----- -0.420 -0.298 -0.660 RESID 25 (A): 2.620 -0.235 ----- -0.770 -0.053 0.617 RESID 26 (V): 0.328 0.302 ----- -0.357 -1.957 -0.708 RESID 27 (I): 5.750 -0.370 ----- -0.260 -0.798 0.959 RESID 28 (Y): 5.879 0.068 ----- 0.461 0.731 0.293 RESID 29 (D): 0.265 0.073 ----- -0.228 1.027 -0.123 RESID 30 (D): -1.396 0.460 ----- 0.021 1.506 -0.067 RESID 31 (W): -5.474 0.383 ----- -0.494 3.861 -0.276 RESID 32 (Y): ----- ----- ----- -6.538 3.231 ----- RESID 33 (D): ----- ----- ----- -1.821 1.774 ----- RESID 34 (A): 4.448 -0.881 ----- 7.169 -2.269 0.955 RESID 35 (Y): 2.002 -0.267 ----- 1.668 -0.376 -0.072 RESID 36 (T): -9.488 -0.104 ----- 1.031 2.674 -0.496 RESID 37 (R): -3.268 ----- ----- -1.463 ----- 0.184 RESID 40 (C): ----- ----- ----- -0.447 -0.162 ----- RESID 41 (I): -1.225 -0.283 ----- -0.066 0.335 0.222 RESID 42 (R): 1.296 ----- ----- 0.175 -1.381 0.059 RESID 43 (L): -1.933 0.590 ----- -1.143 2.554 -0.484 RESID 44 (R): -2.591 0.136 ----- 0.646 1.494 -0.082 RESID 45 (I): -5.001 0.714 ----- 0.982 0.479 0.116 RESID 46 (E): 1.487 0.659 ----- -0.682 2.214 0.473 RESID 47 (D): -3.427 0.159 ----- -0.469 -2.093 -0.635 RESID 48 (R): -4.277 -0.183 ----- 1.015 0.043 0.032 RESID 49 (S): 0.570 0.021 ----- 0.492 0.744 0.388 RESID 50 (G): -2.192 ----- ----- -0.354 ----- 0.080 RESID 51 (N): 1.040 -0.420 ----- 0.826 -2.522 0.839 RESID 52 (L): 1.740 -0.441 ----- 0.272 -0.187 0.138 RESID 53 (I): 7.277 -0.325 ----- -0.273 -1.608 0.520 RESID 54 (D): -4.386 -0.197 ----- -0.414 -0.238 -0.192 RESID 55 (T): 3.341 0.086 ----- -1.404 -1.474 1.822 RESID 56 (S): 2.226 -0.411 ----- 0.343 0.495 -1.045 RESID 57 (T): -3.104 0.081 ----- -0.578 0.536 -0.359 RESID 58 (F): -1.315 -0.123 ----- -0.593 1.351 0.368 RESID 59 (Y): -2.795 0.456 ----- -1.375 1.474 -0.287 RESID 60 (H): ----- ----- ----- 3.815 2.211 ----- RESID 61 (H): -2.135 ----- ----- 2.813 1.905 -0.568 RESID 62 (D): 4.402 0.007 ----- -0.823 -1.513 3.299 RESID 63 (E): 1.096 -0.039 ----- -0.254 3.763 0.180 RESID 64 (D): -0.110 -0.153 ----- 0.518 -0.250 -0.472 RESID 65 (V): 2.091 -0.350 ----- 0.356 0.089 -0.518 RESID 66 (L): 0.049 0.078 ----- 0.139 1.531 0.712 RESID 67 (F): -1.433 -0.078 ----- 0.982 0.279 0.960 RESID 68 (N): 3.456 0.028 ----- 0.702 -0.390 0.153 RESID 69 (M): 2.061 -0.113 ----- 0.378 -0.665 0.861 RESID 70 (C): 0.771 ----- ----- -0.291 0.239 0.053 RESID 71 (T): 3.635 0.241 ----- 2.173 -0.431 0.705 RESID 72 (D): ----- 0.034 ----- -0.113 -0.428 ----- RESID 73 (W): 0.522 0.039 ----- 1.971 -0.444 -0.089 RESID 74 (L): 1.419 -0.305 ----- 0.294 -3.877 0.923 RESID 75 (N): 2.898 -0.005 ----- 1.856 -0.563 0.864 RESID 76 (H): 0.651 0.268 ----- -0.818 -1.846 0.693 RESID 77 (M): 3.475 0.340 ----- -2.361 -2.185 1.139 RESID 78 (Y): 2.157 -0.294 ----- 0.995 0.115 0.703 RESID 79 (D): -0.037 -0.238 ----- 0.444 -0.122 -0.817 RESID 80 (Q): -1.189 -0.129 ----- -0.174 0.359 0.232 RESID 81 (L): 1.030 0.708 ----- -0.648 0.923 0.709 RESID 82 (K): 1.207 -0.079 ----- -0.259 -1.217 0.305 RESID 83 (D): 1.277 0.309 ----- -2.233 -0.486 -0.041 RESID 84 (W): 2.820 ----- ----- 3.474 0.791 0.861 DATA CS_STAT_INFO N RMS: 2.957 ppm Count: 71 Average Difference: -0.530 +/- 2.929 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 69 Average Difference: -0.018 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.580 ppm Count: 77 Average Difference: -0.181 +/- 1.580 ppm DATA CS_STAT_INFO CB RMS: 1.422 ppm Count: 73 Average Difference: -0.078 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 71 Average Difference: -0.217 +/- 0.644 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (S): CA 56.008 56.008 57.481 -1.473 RESID 7 (G): N 109.496 109.496 108.892 0.604 RESID 7 (G): CA 46.042 46.042 45.562 0.480 RESID 7 (G): H 8.432 8.432 8.680 -0.248 RESID 8 (N): N 119.432 119.432 118.957 0.475 RESID 8 (N): HA 4.685 4.685 4.591 0.094 RESID 8 (N): CA 53.922 53.922 53.567 0.355 RESID 8 (N): CB 37.970 37.970 38.204 -0.234 RESID 8 (N): H 8.367 8.367 8.049 0.318 RESID 9 (L): N 123.537 123.537 120.397 3.140 RESID 9 (L): HA 3.984 3.984 3.939 0.045 RESID 9 (L): CA 56.417 56.417 55.090 1.327 RESID 9 (L): CB 41.566 41.566 40.998 0.568 RESID 9 (L): H 7.922 7.922 7.970 -0.048 RESID 10 (A): N 122.287 122.287 123.807 -1.520 RESID 10 (A): HA 4.127 4.127 4.032 0.095 RESID 10 (A): CA 55.912 55.912 54.976 0.936 RESID 10 (A): CB 17.998 17.998 18.399 -0.401 RESID 10 (A): H 8.064 8.064 8.001 0.063 RESID 11 (A): N 121.326 121.326 120.065 1.261 RESID 11 (A): HA 4.207 4.207 4.116 0.091 RESID 11 (A): CA 54.960 54.960 54.469 0.490 RESID 11 (A): CB 17.998 17.998 18.241 -0.243 RESID 11 (A): H 8.143 8.143 8.149 -0.006 RESID 12 (F): N 122.913 122.913 119.818 3.095 RESID 12 (F): HA 4.411 4.411 4.105 0.306 RESID 12 (F): CA 61.007 61.007 61.221 -0.214 RESID 12 (F): CB 39.499 39.499 39.067 0.432 RESID 12 (F): H 7.779 7.779 8.264 -0.485 RESID 13 (K): N 120.689 120.689 118.487 2.202 RESID 13 (K): HA 3.861 3.861 4.025 -0.164 RESID 13 (K): CA 59.099 59.099 59.325 -0.226 RESID 13 (K): CB 31.867 31.867 32.110 -0.243 RESID 13 (K): H 8.614 8.614 8.673 -0.059 RESID 14 (A): N 122.076 122.076 121.430 0.646 RESID 14 (A): HA 3.182 3.182 4.142 -0.960 RESID 14 (A): CA 55.108 55.108 54.542 0.566 RESID 14 (A): CB 18.120 18.120 17.998 0.122 RESID 14 (A): H 8.178 8.178 7.582 0.596 RESID 15 (A): N 121.714 121.714 119.774 1.940 RESID 15 (A): HA 4.040 4.040 3.953 0.087 RESID 15 (A): CA 55.158 55.158 54.176 0.982 RESID 15 (A): CB 19.042 19.042 18.126 0.916 RESID 15 (A): H 7.793 7.793 7.473 0.320 RESID 16 (T): N 111.959 111.959 114.174 -2.215 RESID 16 (T): HA 3.705 3.705 3.852 -0.147 RESID 16 (T): CA 66.762 66.762 67.030 -0.268 RESID 16 (T): CB 68.213 68.213 68.386 -0.173 RESID 16 (T): H 8.133 8.133 7.794 0.339 RESID 17 (N): N 121.090 121.090 118.267 2.823 RESID 17 (N): HA 4.520 4.520 4.852 -0.332 RESID 17 (N): CA 56.191 56.191 55.743 0.448 RESID 17 (N): CB 38.365 38.365 38.565 -0.200 RESID 17 (N): H 8.152 8.152 8.014 0.138 RESID 18 (K): N 119.978 119.978 120.166 -0.188 RESID 18 (K): HA 3.914 3.914 4.199 -0.285 RESID 18 (K): CA 59.865 59.865 57.754 2.111 RESID 18 (K): CB 30.999 30.999 31.974 -0.975 RESID 18 (K): H 7.568 7.568 7.464 0.104 RESID 19 (L): N 117.558 117.558 119.895 -2.337 RESID 19 (L): HA 4.135 4.135 4.020 0.115 RESID 19 (L): CA 58.001 58.001 57.621 0.380 RESID 19 (L): CB 40.823 40.823 41.445 -0.622 RESID 19 (L): H 7.001 7.001 7.656 -0.655 RESID 20 (F): N 121.123 121.123 115.786 5.337 RESID 20 (F): HA 4.873 4.873 4.182 0.691 RESID 20 (F): CA 60.375 60.375 61.049 -0.674 RESID 20 (F): CB 38.480 38.480 38.260 0.220 RESID 20 (F): H 8.193 8.193 7.360 0.833 RESID 21 (Q): N 118.591 118.591 114.922 3.669 RESID 21 (Q): HA 4.208 4.208 4.219 -0.011 RESID 21 (Q): CA 58.055 58.055 57.176 0.879 RESID 21 (Q): CB 28.284 28.284 29.117 -0.833 RESID 21 (Q): H 7.918 7.918 7.919 -0.001 RESID 22 (L): N 118.477 118.477 117.408 1.069 RESID 22 (L): HA 4.534 4.534 4.505 0.029 RESID 22 (L): CA 54.033 54.033 54.076 -0.043 RESID 22 (L): CB 41.469 41.469 43.729 -2.260 RESID 22 (L): H 7.561 7.561 7.517 0.044 RESID 23 (D): N 115.410 115.410 117.616 -2.206 RESID 23 (D): HA 4.280 4.280 4.301 -0.021 RESID 23 (D): CA 55.494 55.494 55.513 -0.019 RESID 23 (D): CB 39.317 39.317 38.567 0.750 RESID 23 (D): H 8.163 8.163 7.883 0.280 RESID 24 (L): N 116.367 116.367 114.110 2.257 RESID 24 (L): HA 4.790 4.790 4.720 0.070 RESID 24 (L): CA 53.030 53.030 53.241 -0.211 RESID 24 (L): CB 43.867 43.867 43.477 0.390 RESID 24 (L): H 7.136 7.136 7.381 -0.245 RESID 25 (A): N 123.243 123.243 121.127 2.116 RESID 25 (A): HA 4.480 4.480 4.730 -0.250 RESID 25 (A): CA 50.890 50.890 51.252 -0.362 RESID 25 (A): CB 21.655 21.655 21.586 0.069 RESID 25 (A): H 8.931 8.931 8.484 0.447 RESID 26 (V): N 119.587 119.587 119.397 0.190 RESID 26 (V): HA 4.889 4.889 4.658 0.231 RESID 26 (V): CA 61.278 61.278 61.301 -0.023 RESID 26 (V): CB 33.310 33.310 35.086 -1.776 RESID 26 (V): H 7.575 7.575 8.228 -0.653 RESID 27 (I): N 130.377 130.377 122.913 7.464 RESID 27 (I): HA 4.489 4.489 4.740 -0.251 RESID 27 (I): CA 60.177 60.177 60.601 -0.424 RESID 27 (I): CB 40.019 40.019 40.666 -0.647 RESID 27 (I): H 9.437 9.437 8.571 0.866 RESID 28 (Y): N 126.844 126.844 121.373 5.471 RESID 28 (Y): HA 5.709 5.709 5.811 -0.102 RESID 28 (Y): CA 55.486 55.486 55.088 0.398 RESID 28 (Y): CB 42.019 42.019 41.072 0.947 RESID 28 (Y): H 8.531 8.531 8.073 0.458 RESID 29 (D): N 122.875 122.875 123.266 -0.391 RESID 29 (D): HA 4.966 4.966 4.994 -0.028 RESID 29 (D): CA 53.659 53.659 53.934 -0.275 RESID 29 (D): CB 44.660 44.660 43.670 0.990 RESID 29 (D): H 8.614 8.614 8.837 -0.223 RESID 30 (D): N 119.325 119.325 121.212 -1.887 RESID 30 (D): HA 5.447 5.447 4.925 0.522 RESID 30 (D): CA 53.501 53.501 54.133 -0.631 RESID 30 (D): CB 43.921 43.921 42.801 1.120 RESID 30 (D): H 8.607 8.607 8.660 -0.053 RESID 31 (W): N 120.552 120.552 125.785 -5.233 RESID 31 (W): HA 4.615 4.615 4.668 -0.053 RESID 31 (W): CA 58.000 58.000 58.467 -0.467 RESID 31 (W): CB 31.500 31.500 30.702 0.798 RESID 31 (W): H 8.673 8.673 8.719 -0.046 RESID 32 (Y): CA 52.400 52.400 57.556 -5.157 RESID 32 (Y): CB 42.350 42.350 38.959 3.391 RESID 33 (D): CA 52.400 52.400 53.586 -1.186 RESID 33 (D): CB 42.350 42.350 41.933 0.417 RESID 34 (A): N 126.709 126.709 120.615 6.094 RESID 34 (A): HA 3.845 3.845 4.414 -0.569 RESID 34 (A): CA 58.599 58.599 52.178 6.421 RESID 34 (A): CB 18.610 18.610 18.997 -0.387 RESID 34 (A): H 8.424 8.424 8.192 0.232 RESID 35 (Y): N 117.123 117.123 122.786 -5.663 RESID 35 (Y): HA 4.350 4.350 4.236 0.114 RESID 35 (Y): CA 60.466 60.466 60.533 -0.067 RESID 35 (Y): CB 38.113 38.113 39.005 -0.892 RESID 35 (Y): H 8.334 8.334 8.651 -0.317 RESID 36 (T): N 108.046 108.046 108.454 -0.408 RESID 36 (T): HA 4.018 4.018 4.207 -0.189 RESID 36 (T): CA 61.809 61.809 60.696 1.113 RESID 36 (T): CB 69.926 69.926 68.471 1.455 RESID 36 (T): H 7.563 7.563 7.958 -0.395 RESID 37 (R): N 118.456 118.456 119.064 -0.608 RESID 37 (R): CA 57.001 57.001 56.626 0.375 RESID 37 (R): H 7.952 7.952 7.387 0.565 RESID 40 (C): CA 56.316 56.316 56.755 -0.439 RESID 40 (C): CB 29.999 29.999 30.127 -0.127 RESID 41 (I): N 121.419 121.419 124.442 -3.023 RESID 41 (I): HA 4.709 4.709 4.777 -0.068 RESID 41 (I): CA 60.462 60.462 60.420 0.042 RESID 41 (I): CB 42.309 42.309 41.717 0.592 RESID 41 (I): H 8.459 8.459 9.189 -0.730 RESID 42 (R): N 127.916 127.916 126.431 1.485 RESID 42 (R): CA 54.501 54.501 54.911 -0.410 RESID 42 (R): CB 33.204 33.204 32.663 0.541 RESID 42 (R): H 9.004 9.004 8.815 0.189 RESID 43 (L): N 124.715 124.715 126.247 -1.532 RESID 43 (L): HA 5.538 5.538 4.939 0.599 RESID 43 (L): CA 53.266 53.266 54.058 -0.792 RESID 43 (L): CB 46.163 46.163 44.520 1.643 RESID 43 (L): H 8.757 8.757 8.458 0.299 RESID 44 (R): N 123.499 123.499 127.268 -3.769 RESID 44 (R): HA 5.004 5.004 4.700 0.304 RESID 44 (R): CA 55.508 55.508 54.586 0.922 RESID 44 (R): CB 34.543 34.543 33.093 1.450 RESID 44 (R): H 9.366 9.366 9.259 0.107 RESID 45 (I): N 122.919 122.919 127.300 -4.381 RESID 45 (I): HA 5.260 5.260 4.541 0.719 RESID 45 (I): CA 59.933 59.933 59.130 0.803 RESID 45 (I): CB 39.751 39.751 38.873 0.878 RESID 45 (I): H 8.938 8.938 8.067 0.871 RESID 46 (E): N 126.745 126.745 124.132 2.613 RESID 46 (E): HA 5.465 5.465 4.704 0.761 RESID 46 (E): CA 53.707 53.707 55.120 -1.413 RESID 46 (E): CB 35.276 35.276 34.211 1.065 RESID 46 (E): H 9.097 9.097 8.706 0.391 RESID 47 (D): N 117.988 117.988 120.600 -2.612 RESID 47 (D): HA 4.976 4.976 4.790 0.186 RESID 47 (D): CA 52.411 52.411 52.951 -0.540 RESID 47 (D): CB 41.609 41.609 42.592 -0.983 RESID 47 (D): H 8.209 8.209 8.686 -0.477 RESID 48 (R): N 117.098 117.098 121.481 -4.383 RESID 48 (R): HA 4.129 4.129 4.478 -0.349 RESID 48 (R): CA 58.323 58.323 56.468 1.855 RESID 48 (R): CB 29.511 29.511 29.559 -0.048 RESID 48 (R): H 8.872 8.872 8.628 0.244 RESID 49 (S): N 115.006 115.006 115.586 -0.580 RESID 49 (S): HA 4.614 4.614 4.590 0.024 RESID 49 (S): CA 58.411 58.411 58.499 -0.088 RESID 49 (S): CB 63.806 63.806 63.236 0.570 RESID 49 (S): H 8.142 8.142 8.021 0.121 RESID 50 (G): N 109.042 109.042 111.055 -2.013 RESID 50 (G): CA 44.997 44.997 45.553 -0.556 RESID 50 (G): H 8.035 8.035 8.600 -0.565 RESID 51 (N): N 119.842 119.842 118.411 1.431 RESID 51 (N): HA 4.546 4.546 4.916 -0.370 RESID 51 (N): CA 53.419 53.419 52.608 0.812 RESID 51 (N): CB 38.422 38.422 40.300 -1.878 RESID 51 (N): H 8.613 8.613 8.205 0.408 RESID 52 (L): N 124.085 124.085 121.644 2.441 RESID 52 (L): HA 4.142 4.142 4.575 -0.433 RESID 52 (L): CA 56.023 56.023 55.727 0.296 RESID 52 (L): CB 42.353 42.353 42.520 -0.167 RESID 52 (L): H 8.631 8.631 8.360 0.271 RESID 53 (I): N 129.362 129.362 121.423 7.939 RESID 53 (I): HA 4.137 4.137 4.307 -0.170 RESID 53 (I): CA 61.800 61.800 61.651 0.149 RESID 53 (I): CB 37.256 37.256 38.937 -1.681 RESID 53 (I): H 9.432 9.432 8.517 0.915 RESID 54 (D): N 113.575 113.575 118.109 -4.534 RESID 54 (D): HA 4.847 4.847 4.912 -0.065 RESID 54 (D): CA 53.586 53.586 54.236 -0.650 RESID 54 (D): CB 44.500 44.500 44.073 0.427 RESID 54 (D): H 7.761 7.761 8.003 -0.242 RESID 55 (T): N 115.783 115.783 112.329 3.454 RESID 55 (T): HA 5.427 5.427 4.679 0.748 RESID 55 (T): CA 59.185 59.185 61.325 -2.140 RESID 55 (T): CB 70.551 70.551 71.615 -1.064 RESID 55 (T): H 10.106 10.106 8.333 1.773 RESID 56 (S): N 119.808 119.808 118.210 1.598 RESID 56 (S): HA 4.135 4.135 4.428 -0.293 RESID 56 (S): CA 58.001 58.001 57.415 0.586 RESID 56 (S): CB 65.039 65.039 64.297 0.742 RESID 56 (S): H 7.872 7.872 8.255 -0.383 RESID 57 (T): N 117.962 117.962 120.464 -2.502 RESID 57 (T): HA 4.964 4.964 4.530 0.434 RESID 57 (T): CA 61.001 61.001 62.009 -1.008 RESID 57 (T): CB 70.881 70.881 70.669 0.212 RESID 57 (T): H 7.524 7.524 8.108 -0.584 RESID 58 (F): N 123.853 123.853 127.194 -3.341 RESID 58 (F): HA 4.603 4.603 4.825 -0.222 RESID 58 (F): CA 56.648 56.648 57.322 -0.674 RESID 58 (F): CB 43.583 43.583 41.011 2.572 RESID 58 (F): H 8.861 8.861 9.190 -0.329 RESID 59 (Y): N 117.898 117.898 121.100 -3.202 RESID 59 (Y): HA 5.328 5.328 5.490 -0.162 RESID 59 (Y): CA 56.221 56.221 55.133 1.088 RESID 59 (Y): CB 42.106 42.106 40.003 2.103 RESID 59 (Y): H 8.328 8.328 8.735 -0.406 RESID 60 (H): CA 60.065 60.065 56.487 3.578 RESID 60 (H): CB 34.284 34.284 32.729 1.555 RESID 61 (H): N 121.880 121.880 122.604 -0.724 RESID 61 (H): CA 58.001 58.001 54.689 3.312 RESID 61 (H): CB 29.999 29.999 28.431 1.568 RESID 61 (H): H 7.734 7.734 8.263 -0.529 RESID 62 (D): N 128.148 128.148 124.742 3.406 RESID 62 (D): HA 4.870 4.870 4.917 -0.047 RESID 62 (D): CA 53.348 53.348 53.694 -0.346 RESID 62 (D): CB 42.600 42.600 43.450 -0.850 RESID 62 (D): H 11.492 11.492 8.003 3.489 RESID 63 (E): N 126.564 126.564 126.167 0.397 RESID 63 (E): HA 3.795 3.795 3.982 -0.187 RESID 63 (E): CA 59.863 59.863 60.052 -0.189 RESID 63 (E): CB 34.007 34.007 29.853 4.154 RESID 63 (E): H 8.982 8.982 8.791 0.191 RESID 64 (D): N 117.779 117.779 119.567 -1.788 RESID 64 (D): HA 4.401 4.401 4.530 -0.129 RESID 64 (D): CA 57.664 57.664 57.005 0.659 RESID 64 (D): CB 40.369 40.369 40.912 -0.543 RESID 64 (D): H 8.272 8.272 7.985 0.287 RESID 65 (V): N 121.948 121.948 120.720 1.228 RESID 65 (V): HA 3.386 3.386 3.708 -0.322 RESID 65 (V): CA 65.913 65.913 65.599 0.314 RESID 65 (V): CB 31.465 31.465 31.893 -0.428 RESID 65 (V): H 7.335 7.335 8.259 -0.924 RESID 66 (L): N 120.747 120.747 121.505 -0.758 RESID 66 (L): HA 3.905 3.905 3.879 0.026 RESID 66 (L): CA 58.076 58.076 58.300 -0.224 RESID 66 (L): CB 42.160 42.160 41.008 1.152 RESID 66 (L): H 8.164 8.164 8.063 0.101 RESID 67 (F): N 116.553 116.553 116.135 0.418 RESID 67 (F): HA 3.900 3.900 4.167 -0.267 RESID 67 (F): CA 62.849 62.849 61.578 1.271 RESID 67 (F): CB 38.003 38.003 38.026 -0.023 RESID 67 (F): H 8.350 8.350 7.658 0.692 RESID 68 (N): N 121.020 121.020 119.047 1.973 RESID 68 (N): HA 4.415 4.415 4.469 -0.054 RESID 68 (N): CA 56.725 56.725 56.237 0.488 RESID 68 (N): CB 38.071 38.071 38.415 -0.344 RESID 68 (N): H 8.001 8.001 7.572 0.429 RESID 69 (M): N 120.402 120.402 118.651 1.751 RESID 69 (M): HA 4.011 4.011 4.192 -0.181 RESID 69 (M): CA 59.605 59.605 59.135 0.470 RESID 69 (M): CB 31.867 31.867 32.655 -0.788 RESID 69 (M): H 8.465 8.465 7.773 0.692 RESID 70 (C): N 117.496 117.496 116.829 0.667 RESID 70 (C): CA 63.145 63.145 63.812 -0.667 RESID 70 (C): CB 27.510 27.510 26.975 0.535 RESID 70 (C): H 7.616 7.616 7.537 0.079 RESID 71 (T): N 118.640 118.640 115.212 3.428 RESID 71 (T): HA 4.270 4.270 4.197 0.073 RESID 71 (T): CA 67.980 67.980 65.987 1.993 RESID 71 (T): CB 67.949 67.949 68.489 -0.540 RESID 71 (T): H 8.509 8.509 7.978 0.531 RESID 72 (D): HA 4.430 4.430 4.528 -0.098 RESID 72 (D): CA 57.590 57.590 58.100 -0.510 RESID 72 (D): CB 40.415 40.415 40.836 -0.421 RESID 73 (W): N 121.657 121.657 120.675 0.982 RESID 73 (W): HA 4.407 4.407 4.481 -0.074 RESID 73 (W): CA 62.951 62.951 61.593 1.358 RESID 73 (W): CB 29.114 29.114 30.083 -0.969 RESID 73 (W): H 7.780 7.780 7.313 0.467 RESID 74 (L): N 118.727 118.727 119.476 -0.749 RESID 74 (L): HA 3.582 3.582 3.920 -0.338 RESID 74 (L): CA 58.184 58.184 58.151 0.033 RESID 74 (L): CB 37.610 37.610 41.814 -4.204 RESID 74 (L): H 8.490 8.490 7.568 0.922 RESID 75 (N): N 117.962 117.962 116.541 1.421 RESID 75 (N): HA 4.527 4.527 4.617 -0.090 RESID 75 (N): CA 56.501 56.501 55.824 0.677 RESID 75 (N): CB 37.999 37.999 38.117 -0.118 RESID 75 (N): H 8.639 8.639 8.108 0.531 RESID 76 (H): N 120.823 120.823 119.489 1.334 RESID 76 (H): HA 4.450 4.450 4.237 0.213 RESID 76 (H): CA 58.737 58.737 59.531 -0.794 RESID 76 (H): CB 28.007 28.007 29.967 -1.960 RESID 76 (H): H 8.158 8.158 7.781 0.377 RESID 77 (M): N 118.749 118.749 115.580 3.169 RESID 77 (M): HA 4.071 4.071 3.926 0.145 RESID 77 (M): CA 55.827 55.827 57.616 -1.789 RESID 77 (M): CB 29.541 29.541 31.945 -2.404 RESID 77 (M): H 8.404 8.404 7.392 1.012 RESID 78 (Y): N 120.762 120.762 120.438 0.324 RESID 78 (Y): HA 3.662 3.662 3.962 -0.300 RESID 78 (Y): CA 62.640 62.640 62.023 0.617 RESID 78 (Y): CB 37.545 37.545 37.834 -0.289 RESID 78 (Y): H 8.322 8.322 7.578 0.744 RESID 79 (D): N 116.578 116.578 117.501 -0.923 RESID 79 (D): HA 4.106 4.106 4.283 -0.177 RESID 79 (D): CA 57.410 57.410 57.299 0.111 RESID 79 (D): CB 40.503 40.503 40.853 -0.350 RESID 79 (D): H 7.460 7.460 7.929 -0.469 RESID 80 (Q): N 116.175 116.175 119.871 -3.696 RESID 80 (Q): HA 4.056 4.056 4.131 -0.075 RESID 80 (Q): CA 57.629 57.629 58.092 -0.463 RESID 80 (Q): CB 29.662 29.662 28.695 0.967 RESID 80 (Q): H 7.552 7.552 8.148 -0.596 RESID 81 (L): N 118.398 118.398 115.584 2.814 RESID 81 (L): HA 4.233 4.233 4.496 -0.263 RESID 81 (L): CA 55.461 55.461 55.200 0.261 RESID 81 (L): CB 42.406 42.406 41.486 0.920 RESID 81 (L): H 7.957 7.957 7.572 0.385 RESID 82 (K): N 119.114 119.114 117.153 1.961 RESID 82 (K): HA 3.841 3.841 4.270 -0.429 RESID 82 (K): CA 58.510 58.510 57.961 0.549 RESID 82 (K): CB 30.922 30.922 32.904 -1.982 RESID 82 (K): H 7.664 7.664 7.320 0.344 RESID 83 (D): N 118.655 118.655 117.649 1.006 RESID 83 (D): HA 4.819 4.819 4.725 0.094 RESID 83 (D): CA 53.886 53.886 55.323 -1.437 RESID 83 (D): CB 40.986 40.986 42.235 -1.249 RESID 83 (D): H 7.862 7.862 7.773 0.089 RESID 84 (W): N 121.757 121.757 121.701 0.056 RESID 84 (W): CA 58.462 58.462 57.248 1.214 RESID 84 (W): CB 28.934 28.934 30.583 -1.649 RESID 84 (W): H 7.925 7.925 7.630 0.295 N HA C CA CB H RESID 7 (G): 0.604 ----- ----- 0.480 ----- -0.248 RESID 8 (N): 0.475 0.094 ----- 0.355 -0.234 0.318 RESID 9 (L): 3.140 0.045 ----- 1.327 0.568 -0.048 RESID 10 (A): -1.520 0.095 ----- 0.936 -0.401 0.063 RESID 11 (A): 1.261 0.091 ----- 0.490 -0.243 -0.006 RESID 12 (F): 3.095 0.306 ----- -0.214 0.432 -0.485 RESID 13 (K): 2.202 -0.164 ----- -0.226 -0.243 -0.059 RESID 14 (A): 0.646 -0.960 ----- 0.566 0.122 0.596 RESID 15 (A): 1.940 0.087 ----- 0.982 0.916 0.320 RESID 16 (T): -2.215 -0.147 ----- -0.268 -0.173 0.339 RESID 17 (N): 2.823 -0.332 ----- 0.448 -0.200 0.138 RESID 18 (K): -0.188 -0.285 ----- 2.111 -0.975 0.104 RESID 19 (L): -2.337 0.115 ----- 0.380 -0.622 -0.655 RESID 20 (F): 5.337 0.691 ----- -0.674 0.220 0.833 RESID 21 (Q): 3.669 -0.011 ----- 0.879 -0.833 -0.001 RESID 22 (L): 1.069 0.029 ----- -0.043 -2.260 0.044 RESID 23 (D): -2.206 -0.021 ----- -0.019 0.750 0.280 RESID 24 (L): 2.257 0.070 ----- -0.211 0.390 -0.245 RESID 25 (A): 2.116 -0.250 ----- -0.362 0.069 0.447 RESID 26 (V): 0.190 0.231 ----- -0.023 -1.776 -0.653 RESID 27 (I): 7.464 -0.251 ----- -0.424 -0.647 0.866 RESID 28 (Y): 5.471 -0.102 ----- 0.398 0.947 0.458 RESID 29 (D): -0.391 -0.028 ----- -0.275 0.990 -0.223 RESID 30 (D): -1.887 0.522 ----- -0.631 1.120 -0.053 RESID 31 (W): -5.233 -0.053 ----- -0.467 0.798 -0.046 RESID 32 (Y): ----- ----- ----- -5.157 3.391 ----- RESID 33 (D): ----- ----- ----- -1.186 0.417 ----- RESID 34 (A): 6.094 -0.569 ----- 6.421 -0.387 0.232 RESID 35 (Y): -5.663 0.114 ----- -0.067 -0.892 -0.317 RESID 36 (T): -0.408 -0.189 ----- 1.113 1.455 -0.395 RESID 37 (R): -0.608 ----- ----- 0.375 ----- 0.565 RESID 40 (C): ----- ----- ----- -0.439 -0.127 ----- RESID 41 (I): -3.023 -0.068 ----- 0.042 0.592 -0.730 RESID 42 (R): 1.485 ----- ----- -0.410 0.541 0.189 RESID 43 (L): -1.532 0.599 ----- -0.792 1.643 0.299 RESID 44 (R): -3.769 0.304 ----- 0.922 1.450 0.107 RESID 45 (I): -4.381 0.719 ----- 0.803 0.878 0.871 RESID 46 (E): 2.613 0.761 ----- -1.413 1.065 0.391 RESID 47 (D): -2.612 0.186 ----- -0.540 -0.983 -0.477 RESID 48 (R): -4.383 -0.349 ----- 1.855 -0.048 0.244 RESID 49 (S): -0.580 0.024 ----- -0.088 0.570 0.121 RESID 50 (G): -2.013 ----- ----- -0.556 ----- -0.565 RESID 51 (N): 1.431 -0.370 ----- 0.812 -1.878 0.408 RESID 52 (L): 2.441 -0.433 ----- 0.296 -0.167 0.271 RESID 53 (I): 7.939 -0.170 ----- 0.149 -1.681 0.915 RESID 54 (D): -4.534 -0.065 ----- -0.650 0.427 -0.242 RESID 55 (T): 3.454 0.748 ----- -2.140 -1.064 1.773 RESID 56 (S): 1.598 -0.293 ----- 0.586 0.742 -0.383 RESID 57 (T): -2.502 0.434 ----- -1.008 0.212 -0.584 RESID 58 (F): -3.341 -0.222 ----- -0.674 2.572 -0.329 RESID 59 (Y): -3.202 -0.162 ----- 1.088 2.103 -0.406 RESID 60 (H): ----- ----- ----- 3.578 1.555 ----- RESID 61 (H): -0.724 ----- ----- 3.312 1.568 -0.529 RESID 62 (D): 3.406 -0.047 ----- -0.346 -0.850 3.489 RESID 63 (E): 0.397 -0.187 ----- -0.189 4.154 0.191 RESID 64 (D): -1.788 -0.129 ----- 0.659 -0.543 0.287 RESID 65 (V): 1.228 -0.322 ----- 0.314 -0.428 -0.924 RESID 66 (L): -0.758 0.026 ----- -0.224 1.152 0.101 RESID 67 (F): 0.418 -0.267 ----- 1.271 -0.023 0.692 RESID 68 (N): 1.973 -0.054 ----- 0.488 -0.344 0.429 RESID 69 (M): 1.751 -0.181 ----- 0.470 -0.788 0.692 RESID 70 (C): 0.667 ----- ----- -0.667 0.535 0.079 RESID 71 (T): 3.428 0.073 ----- 1.993 -0.540 0.531 RESID 72 (D): ----- -0.098 ----- -0.510 -0.421 ----- RESID 73 (W): 0.982 -0.074 ----- 1.358 -0.969 0.467 RESID 74 (L): -0.749 -0.338 ----- 0.033 -4.204 0.922 RESID 75 (N): 1.421 -0.090 ----- 0.677 -0.118 0.531 RESID 76 (H): 1.334 0.213 ----- -0.794 -1.960 0.377 RESID 77 (M): 3.169 0.145 ----- -1.789 -2.404 1.012 RESID 78 (Y): 0.324 -0.300 ----- 0.617 -0.289 0.744 RESID 79 (D): -0.923 -0.177 ----- 0.111 -0.350 -0.469 RESID 80 (Q): -3.696 -0.075 ----- -0.463 0.967 -0.596 RESID 81 (L): 2.814 -0.263 ----- 0.261 0.920 0.385 RESID 82 (K): 1.961 -0.429 ----- 0.549 -1.982 0.344 RESID 83 (D): 1.006 0.094 ----- -1.437 -1.249 0.089 RESID 84 (W): 0.056 ----- ----- 1.214 -1.649 0.295 DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 71 Average Difference: -0.422 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 69 Average Difference: 0.017 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 77 Average Difference: -0.180 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 73 Average Difference: -0.018 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 71 Average Difference: -0.186 +/- 0.635 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (S): CA 56.008 56.008 57.478 -1.470 RESID 7 (G): N 109.496 109.496 110.685 -1.189 RESID 7 (G): CA 46.042 46.042 46.285 -0.243 RESID 7 (G): H 8.432 8.432 8.671 -0.239 RESID 8 (N): N 119.432 119.432 118.049 1.383 RESID 8 (N): HA 4.685 4.685 4.473 0.212 RESID 8 (N): CA 53.922 53.922 53.970 -0.048 RESID 8 (N): CB 37.970 37.970 38.522 -0.552 RESID 8 (N): H 8.367 8.367 7.582 0.785 RESID 9 (L): N 123.537 123.537 117.920 5.617 RESID 9 (L): HA 3.984 3.984 4.550 -0.566 RESID 9 (L): CA 56.417 56.417 54.736 1.681 RESID 9 (L): CB 41.566 41.566 42.945 -1.379 RESID 9 (L): H 7.922 7.922 7.506 0.416 RESID 10 (A): N 122.287 122.287 124.248 -1.961 RESID 10 (A): HA 4.127 4.127 3.974 0.153 RESID 10 (A): CA 55.912 55.912 55.623 0.288 RESID 10 (A): CB 17.998 17.998 17.893 0.105 RESID 10 (A): H 8.064 8.064 7.757 0.307 RESID 11 (A): N 121.326 121.326 119.606 1.720 RESID 11 (A): HA 4.207 4.207 4.068 0.139 RESID 11 (A): CA 54.960 54.960 54.593 0.367 RESID 11 (A): CB 17.998 17.998 18.370 -0.372 RESID 11 (A): H 8.143 8.143 8.498 -0.355 RESID 12 (F): N 122.913 122.913 118.734 4.179 RESID 12 (F): HA 4.411 4.411 4.096 0.315 RESID 12 (F): CA 61.007 61.007 61.472 -0.465 RESID 12 (F): CB 39.499 39.499 39.220 0.279 RESID 12 (F): H 7.779 7.779 8.162 -0.383 RESID 13 (K): N 120.689 120.689 117.708 2.981 RESID 13 (K): HA 3.861 3.861 4.075 -0.214 RESID 13 (K): CA 59.099 59.099 58.121 0.978 RESID 13 (K): CB 31.867 31.867 31.689 0.177 RESID 13 (K): H 8.614 8.614 8.561 0.053 RESID 14 (A): N 122.076 122.076 121.427 0.649 RESID 14 (A): HA 3.182 3.182 4.115 -0.933 RESID 14 (A): CA 55.108 55.108 54.792 0.316 RESID 14 (A): CB 18.120 18.120 18.098 0.022 RESID 14 (A): H 8.178 8.178 7.395 0.783 RESID 15 (A): N 121.714 121.714 119.557 2.157 RESID 15 (A): HA 4.040 4.040 3.903 0.137 RESID 15 (A): CA 55.158 55.158 54.502 0.656 RESID 15 (A): CB 19.042 19.042 18.390 0.652 RESID 15 (A): H 7.793 7.793 7.882 -0.089 RESID 16 (T): N 111.959 111.959 115.061 -3.102 RESID 16 (T): HA 3.705 3.705 3.886 -0.181 RESID 16 (T): CA 66.762 66.762 67.892 -1.130 RESID 16 (T): CB 68.213 68.213 68.459 -0.246 RESID 16 (T): H 8.133 8.133 7.411 0.722 RESID 17 (N): N 121.090 121.090 117.916 3.174 RESID 17 (N): HA 4.520 4.520 4.481 0.039 RESID 17 (N): CA 56.191 56.191 55.548 0.643 RESID 17 (N): CB 38.365 38.365 38.798 -0.433 RESID 17 (N): H 8.152 8.152 7.766 0.386 RESID 18 (K): N 119.978 119.978 119.466 0.512 RESID 18 (K): HA 3.914 3.914 4.099 -0.185 RESID 18 (K): CA 59.865 59.865 58.226 1.639 RESID 18 (K): CB 30.999 30.999 31.913 -0.913 RESID 18 (K): H 7.568 7.568 7.333 0.235 RESID 19 (L): N 117.558 117.558 120.219 -2.661 RESID 19 (L): HA 4.135 4.135 4.145 -0.010 RESID 19 (L): CA 58.001 58.001 57.717 0.284 RESID 19 (L): CB 40.823 40.823 41.882 -1.059 RESID 19 (L): H 7.001 7.001 7.482 -0.481 RESID 20 (F): N 121.123 121.123 117.981 3.142 RESID 20 (F): HA 4.873 4.873 4.158 0.715 RESID 20 (F): CA 60.375 60.375 61.055 -0.680 RESID 20 (F): CB 38.480 38.480 39.208 -0.728 RESID 20 (F): H 8.193 8.193 7.659 0.534 RESID 21 (Q): N 118.591 118.591 115.305 3.286 RESID 21 (Q): HA 4.208 4.208 4.139 0.069 RESID 21 (Q): CA 58.055 58.055 56.967 1.088 RESID 21 (Q): CB 28.284 28.284 28.719 -0.435 RESID 21 (Q): H 7.918 7.918 7.964 -0.046 RESID 22 (L): N 118.477 118.477 118.617 -0.140 RESID 22 (L): HA 4.534 4.534 4.470 0.064 RESID 22 (L): CA 54.033 54.033 54.166 -0.133 RESID 22 (L): CB 41.469 41.469 43.046 -1.577 RESID 22 (L): H 7.561 7.561 7.450 0.111 RESID 23 (D): N 115.410 115.410 118.794 -3.384 RESID 23 (D): HA 4.280 4.280 4.165 0.115 RESID 23 (D): CA 55.494 55.494 55.470 0.024 RESID 23 (D): CB 39.317 39.317 39.225 0.092 RESID 23 (D): H 8.163 8.163 7.776 0.387 RESID 24 (L): N 116.367 116.367 111.804 4.563 RESID 24 (L): HA 4.790 4.790 5.191 -0.401 RESID 24 (L): CA 53.030 53.030 52.962 0.068 RESID 24 (L): CB 43.867 43.867 44.244 -0.377 RESID 24 (L): H 7.136 7.136 7.549 -0.413 RESID 25 (A): N 123.243 123.243 121.058 2.185 RESID 25 (A): HA 4.480 4.480 4.839 -0.359 RESID 25 (A): CA 50.890 50.890 51.285 -0.395 RESID 25 (A): CB 21.655 21.655 21.496 0.159 RESID 25 (A): H 8.931 8.931 8.549 0.382 RESID 26 (V): N 119.587 119.587 122.578 -2.991 RESID 26 (V): HA 4.889 4.889 4.390 0.499 RESID 26 (V): CA 61.278 61.278 61.179 0.099 RESID 26 (V): CB 33.310 33.310 32.671 0.639 RESID 26 (V): H 7.575 7.575 8.308 -0.733 RESID 27 (I): N 130.377 130.377 126.895 3.482 RESID 27 (I): HA 4.489 4.489 4.702 -0.213 RESID 27 (I): CA 60.177 60.177 60.615 -0.438 RESID 27 (I): CB 40.019 40.019 38.401 1.618 RESID 27 (I): H 9.437 9.437 8.075 1.362 RESID 28 (Y): N 126.844 126.844 122.656 4.188 RESID 28 (Y): HA 5.709 5.709 5.587 0.122 RESID 28 (Y): CA 55.486 55.486 54.389 1.097 RESID 28 (Y): CB 42.019 42.019 40.380 1.639 RESID 28 (Y): H 8.531 8.531 8.165 0.366 RESID 29 (D): N 122.875 122.875 120.987 1.888 RESID 29 (D): HA 4.966 4.966 4.620 0.346 RESID 29 (D): CA 53.659 53.659 54.303 -0.644 RESID 29 (D): CB 44.660 44.660 41.970 2.690 RESID 29 (D): H 8.614 8.614 8.613 0.001 RESID 30 (D): N 119.325 119.325 123.444 -4.119 RESID 30 (D): HA 5.447 5.447 4.676 0.771 RESID 30 (D): CA 53.501 53.501 53.690 -0.189 RESID 30 (D): CB 43.921 43.921 42.617 1.304 RESID 30 (D): H 8.607 8.607 8.479 0.128 RESID 31 (W): N 120.552 120.552 121.575 -1.023 RESID 31 (W): HA 4.615 4.615 4.388 0.227 RESID 31 (W): CA 58.000 58.000 58.162 -0.162 RESID 31 (W): CB 31.500 31.500 29.620 1.880 RESID 31 (W): H 8.673 8.673 8.485 0.188 RESID 32 (Y): CA 52.400 52.400 55.404 -3.004 RESID 32 (Y): CB 42.350 42.350 41.135 1.215 RESID 33 (D): CA 52.400 52.400 54.089 -1.689 RESID 33 (D): CB 42.350 42.350 40.853 1.497 RESID 34 (A): N 126.709 126.709 119.897 6.812 RESID 34 (A): HA 3.845 3.845 4.124 -0.279 RESID 34 (A): CA 58.599 58.599 51.344 7.255 RESID 34 (A): CB 18.610 18.610 19.717 -1.107 RESID 34 (A): H 8.424 8.424 6.485 1.939 RESID 35 (Y): N 117.123 117.123 123.677 -6.554 RESID 35 (Y): HA 4.350 4.350 4.352 -0.002 RESID 35 (Y): CA 60.466 60.466 58.547 1.919 RESID 35 (Y): CB 38.113 38.113 38.462 -0.349 RESID 35 (Y): H 8.334 8.334 8.800 -0.466 RESID 36 (T): N 108.046 108.046 109.470 -1.424 RESID 36 (T): HA 4.018 4.018 4.136 -0.118 RESID 36 (T): CA 61.809 61.809 62.037 -0.228 RESID 36 (T): CB 69.926 69.926 68.481 1.445 RESID 36 (T): H 7.563 7.563 7.587 -0.024 RESID 37 (R): N 118.456 118.456 119.756 -1.300 RESID 37 (R): CA 57.001 57.001 56.893 0.108 RESID 37 (R): H 7.952 7.952 7.395 0.557 RESID 40 (C): CA 56.316 56.316 58.203 -1.887 RESID 40 (C): CB 29.999 29.999 28.940 1.059 RESID 41 (I): N 121.419 121.419 126.772 -5.353 RESID 41 (I): HA 4.709 4.709 4.380 0.329 RESID 41 (I): CA 60.462 60.462 60.790 -0.328 RESID 41 (I): CB 42.309 42.309 40.451 1.858 RESID 41 (I): H 8.459 8.459 8.039 0.420 RESID 42 (R): N 127.916 127.916 126.411 1.505 RESID 42 (R): CA 54.501 54.501 55.084 -0.583 RESID 42 (R): CB 33.204 33.204 32.756 0.448 RESID 42 (R): H 9.004 9.004 8.687 0.317 RESID 43 (L): N 124.715 124.715 124.941 -0.226 RESID 43 (L): HA 5.538 5.538 4.786 0.752 RESID 43 (L): CA 53.266 53.266 54.362 -1.096 RESID 43 (L): CB 46.163 46.163 43.252 2.911 RESID 43 (L): H 8.757 8.757 8.526 0.231 RESID 44 (R): N 123.499 123.499 125.825 -2.326 RESID 44 (R): HA 5.004 5.004 4.746 0.258 RESID 44 (R): CA 55.508 55.508 55.039 0.469 RESID 44 (R): CB 34.543 34.543 32.495 2.049 RESID 44 (R): H 9.366 9.366 8.834 0.532 RESID 45 (I): N 122.919 122.919 127.040 -4.121 RESID 45 (I): HA 5.260 5.260 4.525 0.735 RESID 45 (I): CA 59.933 59.933 59.159 0.774 RESID 45 (I): CB 39.751 39.751 38.816 0.935 RESID 45 (I): H 8.938 8.938 8.450 0.488 RESID 46 (E): N 126.745 126.745 125.253 1.492 RESID 46 (E): HA 5.465 5.465 4.809 0.656 RESID 46 (E): CA 53.707 53.707 54.766 -1.059 RESID 46 (E): CB 35.276 35.276 33.084 2.192 RESID 46 (E): H 9.097 9.097 8.693 0.404 RESID 47 (D): N 117.988 117.988 120.820 -2.832 RESID 47 (D): HA 4.976 4.976 4.689 0.287 RESID 47 (D): CA 52.411 52.411 54.068 -1.657 RESID 47 (D): CB 41.609 41.609 43.375 -1.766 RESID 47 (D): H 8.209 8.209 8.827 -0.618 RESID 48 (R): N 117.098 117.098 122.195 -5.097 RESID 48 (R): HA 4.129 4.129 4.283 -0.154 RESID 48 (R): CA 58.323 58.323 57.003 1.320 RESID 48 (R): CB 29.511 29.511 29.014 0.497 RESID 48 (R): H 8.872 8.872 8.853 0.019 RESID 49 (S): N 115.006 115.006 113.979 1.027 RESID 49 (S): HA 4.614 4.614 4.629 -0.015 RESID 49 (S): CA 58.411 58.411 58.226 0.185 RESID 49 (S): CB 63.806 63.806 63.788 0.018 RESID 49 (S): H 8.142 8.142 7.966 0.176 RESID 50 (G): N 109.042 109.042 109.543 -0.501 RESID 50 (G): CA 44.997 44.997 45.221 -0.224 RESID 50 (G): H 8.035 8.035 7.904 0.132 RESID 51 (N): N 119.842 119.842 120.753 -0.911 RESID 51 (N): HA 4.546 4.546 4.660 -0.114 RESID 51 (N): CA 53.419 53.419 53.209 0.210 RESID 51 (N): CB 38.422 38.422 38.608 -0.186 RESID 51 (N): H 8.613 8.613 8.188 0.425 RESID 52 (L): N 124.085 124.085 122.723 1.362 RESID 52 (L): HA 4.142 4.142 4.438 -0.296 RESID 52 (L): CA 56.023 56.023 55.874 0.149 RESID 52 (L): CB 42.353 42.353 42.433 -0.080 RESID 52 (L): H 8.631 8.631 8.410 0.221 RESID 53 (I): N 129.362 129.362 121.067 8.295 RESID 53 (I): HA 4.137 4.137 4.322 -0.185 RESID 53 (I): CA 61.800 61.800 61.652 0.148 RESID 53 (I): CB 37.256 37.256 39.137 -1.881 RESID 53 (I): H 9.432 9.432 8.519 0.913 RESID 54 (D): N 113.575 113.575 118.360 -4.785 RESID 54 (D): HA 4.847 4.847 4.951 -0.104 RESID 54 (D): CA 53.586 53.586 54.294 -0.708 RESID 54 (D): CB 44.500 44.500 44.423 0.076 RESID 54 (D): H 7.761 7.761 8.396 -0.635 RESID 55 (T): N 115.783 115.783 116.072 -0.289 RESID 55 (T): HA 5.427 5.427 4.765 0.662 RESID 55 (T): CA 59.185 59.185 61.885 -2.700 RESID 55 (T): CB 70.551 70.551 71.850 -1.299 RESID 55 (T): H 10.106 10.106 8.417 1.689 RESID 56 (S): N 119.808 119.808 119.899 -0.091 RESID 56 (S): HA 4.135 4.135 4.514 -0.379 RESID 56 (S): CA 58.001 58.001 56.571 1.431 RESID 56 (S): CB 65.039 65.039 64.254 0.785 RESID 56 (S): H 7.872 7.872 8.882 -1.010 RESID 57 (T): N 117.962 117.962 121.751 -3.789 RESID 57 (T): HA 4.964 4.964 4.487 0.477 RESID 57 (T): CA 61.001 61.001 62.075 -1.074 RESID 57 (T): CB 70.881 70.881 70.301 0.580 RESID 57 (T): H 7.524 7.524 8.225 -0.701 RESID 58 (F): N 123.853 123.853 127.543 -3.690 RESID 58 (F): HA 4.603 4.603 4.632 -0.029 RESID 58 (F): CA 56.648 56.648 57.597 -0.949 RESID 58 (F): CB 43.583 43.583 39.916 3.667 RESID 58 (F): H 8.861 8.861 8.172 0.689 RESID 59 (Y): N 117.898 117.898 122.637 -4.739 RESID 59 (Y): HA 5.328 5.328 4.818 0.510 RESID 59 (Y): CA 56.221 56.221 58.163 -1.942 RESID 59 (Y): CB 42.106 42.106 40.747 1.359 RESID 59 (Y): H 8.328 8.328 8.683 -0.355 RESID 60 (H): CA 60.065 60.065 55.396 4.669 RESID 60 (H): CB 34.284 34.284 31.222 3.062 RESID 61 (H): N 121.880 121.880 119.709 2.171 RESID 61 (H): CA 58.001 58.001 56.751 1.250 RESID 61 (H): CB 29.999 29.999 30.571 -0.572 RESID 61 (H): H 7.734 7.734 8.163 -0.429 RESID 62 (D): N 128.148 128.148 119.742 8.406 RESID 62 (D): HA 4.870 4.870 4.475 0.395 RESID 62 (D): CA 53.348 53.348 55.173 -1.825 RESID 62 (D): CB 42.600 42.600 42.014 0.586 RESID 62 (D): H 11.492 11.492 8.430 3.062 RESID 63 (E): N 126.564 126.564 122.999 3.565 RESID 63 (E): HA 3.795 3.795 3.774 0.021 RESID 63 (E): CA 59.863 59.863 59.448 0.415 RESID 63 (E): CB 34.007 34.007 29.808 4.199 RESID 63 (E): H 8.982 8.982 8.952 0.030 RESID 64 (D): N 117.779 117.779 119.106 -1.327 RESID 64 (D): HA 4.401 4.401 4.426 -0.025 RESID 64 (D): CA 57.664 57.664 57.352 0.312 RESID 64 (D): CB 40.369 40.369 40.773 -0.404 RESID 64 (D): H 8.272 8.272 7.692 0.580 RESID 65 (V): N 121.948 121.948 119.912 2.036 RESID 65 (V): HA 3.386 3.386 3.929 -0.543 RESID 65 (V): CA 65.913 65.913 65.159 0.754 RESID 65 (V): CB 31.465 31.465 31.886 -0.421 RESID 65 (V): H 7.335 7.335 7.977 -0.642 RESID 66 (L): N 120.747 120.747 120.305 0.442 RESID 66 (L): HA 3.905 3.905 3.961 -0.056 RESID 66 (L): CA 58.076 58.076 57.870 0.206 RESID 66 (L): CB 42.160 42.160 40.243 1.917 RESID 66 (L): H 8.164 8.164 7.268 0.896 RESID 67 (F): N 116.553 116.553 117.587 -1.034 RESID 67 (F): HA 3.900 3.900 4.031 -0.131 RESID 67 (F): CA 62.849 62.849 62.003 0.846 RESID 67 (F): CB 38.003 38.003 37.772 0.231 RESID 67 (F): H 8.350 8.350 7.540 0.810 RESID 68 (N): N 121.020 121.020 118.203 2.817 RESID 68 (N): HA 4.415 4.415 4.483 -0.068 RESID 68 (N): CA 56.725 56.725 56.381 0.344 RESID 68 (N): CB 38.071 38.071 38.684 -0.613 RESID 68 (N): H 8.001 8.001 7.883 0.118 RESID 69 (M): N 120.402 120.402 119.165 1.237 RESID 69 (M): HA 4.011 4.011 4.221 -0.210 RESID 69 (M): CA 59.605 59.605 59.326 0.279 RESID 69 (M): CB 31.867 31.867 32.888 -1.021 RESID 69 (M): H 8.465 8.465 7.769 0.696 RESID 70 (C): N 117.496 117.496 117.516 -0.020 RESID 70 (C): CA 63.145 63.145 63.863 -0.718 RESID 70 (C): CB 27.510 27.510 26.853 0.657 RESID 70 (C): H 7.616 7.616 8.108 -0.492 RESID 71 (T): N 118.640 118.640 115.295 3.345 RESID 71 (T): HA 4.270 4.270 4.214 0.056 RESID 71 (T): CA 67.980 67.980 66.380 1.600 RESID 71 (T): CB 67.949 67.949 68.743 -0.794 RESID 71 (T): H 8.509 8.509 7.968 0.541 RESID 72 (D): HA 4.430 4.430 4.521 -0.091 RESID 72 (D): CA 57.590 57.590 57.658 -0.068 RESID 72 (D): CB 40.415 40.415 41.007 -0.592 RESID 73 (W): N 121.657 121.657 121.025 0.632 RESID 73 (W): HA 4.407 4.407 4.456 -0.049 RESID 73 (W): CA 62.951 62.951 61.923 1.028 RESID 73 (W): CB 29.114 29.114 29.978 -0.864 RESID 73 (W): H 7.780 7.780 7.633 0.147 RESID 74 (L): N 118.727 118.727 118.863 -0.136 RESID 74 (L): HA 3.582 3.582 3.896 -0.314 RESID 74 (L): CA 58.184 58.184 57.794 0.390 RESID 74 (L): CB 37.610 37.610 41.727 -4.117 RESID 74 (L): H 8.490 8.490 7.793 0.697 RESID 75 (N): N 117.962 117.962 116.960 1.002 RESID 75 (N): HA 4.527 4.527 4.632 -0.105 RESID 75 (N): CA 56.501 56.501 56.264 0.237 RESID 75 (N): CB 37.999 37.999 38.792 -0.793 RESID 75 (N): H 8.639 8.639 8.370 0.269 RESID 76 (H): N 120.823 120.823 119.108 1.715 RESID 76 (H): HA 4.450 4.450 4.191 0.259 RESID 76 (H): CA 58.737 58.737 59.193 -0.456 RESID 76 (H): CB 28.007 28.007 29.769 -1.762 RESID 76 (H): H 8.158 8.158 7.697 0.461 RESID 77 (M): N 118.749 118.749 114.836 3.913 RESID 77 (M): HA 4.071 4.071 3.883 0.188 RESID 77 (M): CA 55.827 55.827 57.547 -1.720 RESID 77 (M): CB 29.541 29.541 31.895 -2.354 RESID 77 (M): H 8.404 8.404 7.258 1.146 RESID 78 (Y): N 120.762 120.762 120.366 0.396 RESID 78 (Y): HA 3.662 3.662 3.988 -0.326 RESID 78 (Y): CA 62.640 62.640 61.877 0.763 RESID 78 (Y): CB 37.545 37.545 37.876 -0.331 RESID 78 (Y): H 8.322 8.322 7.582 0.740 RESID 79 (D): N 116.578 116.578 116.288 0.290 RESID 79 (D): HA 4.106 4.106 4.275 -0.169 RESID 79 (D): CA 57.410 57.410 56.274 1.136 RESID 79 (D): CB 40.503 40.503 40.243 0.260 RESID 79 (D): H 7.460 7.460 7.959 -0.499 RESID 80 (Q): N 116.175 116.175 121.148 -4.973 RESID 80 (Q): HA 4.056 4.056 3.907 0.149 RESID 80 (Q): CA 57.629 57.629 58.309 -0.680 RESID 80 (Q): CB 29.662 29.662 28.724 0.939 RESID 80 (Q): H 7.552 7.552 7.636 -0.084 RESID 81 (L): N 118.398 118.398 116.905 1.493 RESID 81 (L): HA 4.233 4.233 4.443 -0.210 RESID 81 (L): CA 55.461 55.461 56.283 -0.822 RESID 81 (L): CB 42.406 42.406 41.730 0.676 RESID 81 (L): H 7.957 7.957 7.681 0.276 RESID 82 (K): N 119.114 119.114 117.999 1.115 RESID 82 (K): HA 3.841 3.841 4.245 -0.404 RESID 82 (K): CA 58.510 58.510 57.582 0.928 RESID 82 (K): CB 30.922 30.922 32.528 -1.606 RESID 82 (K): H 7.664 7.664 7.450 0.214 RESID 83 (D): N 118.655 118.655 119.620 -0.965 RESID 83 (D): HA 4.819 4.819 4.319 0.500 RESID 83 (D): CA 53.886 53.886 55.278 -1.392 RESID 83 (D): CB 40.986 40.986 40.829 0.157 RESID 83 (D): H 7.862 7.862 7.449 0.413 RESID 84 (W): N 121.757 121.757 121.108 0.649 RESID 84 (W): CA 58.462 58.462 56.330 2.132 RESID 84 (W): CB 28.934 28.934 29.164 -0.230 RESID 84 (W): H 7.925 7.925 7.399 0.526 N HA C CA CB H RESID 7 (G): -1.189 ----- ----- -0.243 ----- -0.239 RESID 8 (N): 1.383 0.212 ----- -0.048 -0.552 0.785 RESID 9 (L): 5.617 -0.566 ----- 1.681 -1.379 0.416 RESID 10 (A): -1.961 0.153 ----- 0.288 0.105 0.307 RESID 11 (A): 1.720 0.139 ----- 0.367 -0.372 -0.355 RESID 12 (F): 4.179 0.315 ----- -0.465 0.279 -0.383 RESID 13 (K): 2.981 -0.214 ----- 0.978 0.177 0.053 RESID 14 (A): 0.649 -0.933 ----- 0.316 0.022 0.783 RESID 15 (A): 2.157 0.137 ----- 0.656 0.652 -0.089 RESID 16 (T): -3.102 -0.181 ----- -1.130 -0.246 0.722 RESID 17 (N): 3.174 0.039 ----- 0.643 -0.433 0.386 RESID 18 (K): 0.512 -0.185 ----- 1.639 -0.913 0.235 RESID 19 (L): -2.661 -0.010 ----- 0.284 -1.059 -0.481 RESID 20 (F): 3.142 0.715 ----- -0.680 -0.728 0.534 RESID 21 (Q): 3.286 0.069 ----- 1.088 -0.435 -0.046 RESID 22 (L): -0.140 0.064 ----- -0.133 -1.577 0.111 RESID 23 (D): -3.384 0.115 ----- 0.024 0.092 0.387 RESID 24 (L): 4.563 -0.401 ----- 0.068 -0.377 -0.413 RESID 25 (A): 2.185 -0.359 ----- -0.395 0.159 0.382 RESID 26 (V): -2.991 0.499 ----- 0.099 0.639 -0.733 RESID 27 (I): 3.482 -0.213 ----- -0.438 1.618 1.362 RESID 28 (Y): 4.188 0.122 ----- 1.097 1.639 0.366 RESID 29 (D): 1.888 0.346 ----- -0.644 2.690 0.001 RESID 30 (D): -4.119 0.771 ----- -0.189 1.304 0.128 RESID 31 (W): -1.023 0.227 ----- -0.162 1.880 0.188 RESID 32 (Y): ----- ----- ----- -3.004 1.215 ----- RESID 33 (D): ----- ----- ----- -1.689 1.497 ----- RESID 34 (A): 6.812 -0.279 ----- 7.255 -1.107 1.939 RESID 35 (Y): -6.554 -0.002 ----- 1.919 -0.349 -0.466 RESID 36 (T): -1.424 -0.118 ----- -0.228 1.445 -0.024 RESID 37 (R): -1.300 ----- ----- 0.108 ----- 0.557 RESID 40 (C): ----- ----- ----- -1.887 1.059 ----- RESID 41 (I): -5.353 0.329 ----- -0.328 1.858 0.420 RESID 42 (R): 1.505 ----- ----- -0.583 0.448 0.317 RESID 43 (L): -0.226 0.752 ----- -1.096 2.911 0.231 RESID 44 (R): -2.326 0.258 ----- 0.469 2.049 0.532 RESID 45 (I): -4.121 0.735 ----- 0.774 0.935 0.488 RESID 46 (E): 1.492 0.656 ----- -1.059 2.192 0.404 RESID 47 (D): -2.832 0.287 ----- -1.657 -1.766 -0.618 RESID 48 (R): -5.097 -0.154 ----- 1.320 0.497 0.019 RESID 49 (S): 1.027 -0.015 ----- 0.185 0.018 0.176 RESID 50 (G): -0.501 ----- ----- -0.224 ----- 0.132 RESID 51 (N): -0.911 -0.114 ----- 0.210 -0.186 0.425 RESID 52 (L): 1.362 -0.296 ----- 0.149 -0.080 0.221 RESID 53 (I): 8.295 -0.185 ----- 0.148 -1.881 0.913 RESID 54 (D): -4.785 -0.104 ----- -0.708 0.076 -0.635 RESID 55 (T): -0.289 0.662 ----- -2.700 -1.299 1.689 RESID 56 (S): -0.091 -0.379 ----- 1.431 0.785 -1.010 RESID 57 (T): -3.789 0.477 ----- -1.074 0.580 -0.701 RESID 58 (F): -3.690 -0.029 ----- -0.949 3.667 0.689 RESID 59 (Y): -4.739 0.510 ----- -1.942 1.359 -0.355 RESID 60 (H): ----- ----- ----- 4.669 3.062 ----- RESID 61 (H): 2.171 ----- ----- 1.250 -0.572 -0.429 RESID 62 (D): 8.406 0.395 ----- -1.825 0.586 3.062 RESID 63 (E): 3.565 0.021 ----- 0.415 4.199 0.030 RESID 64 (D): -1.327 -0.025 ----- 0.312 -0.404 0.580 RESID 65 (V): 2.036 -0.543 ----- 0.754 -0.421 -0.642 RESID 66 (L): 0.442 -0.056 ----- 0.206 1.917 0.896 RESID 67 (F): -1.034 -0.131 ----- 0.846 0.231 0.810 RESID 68 (N): 2.817 -0.068 ----- 0.344 -0.613 0.118 RESID 69 (M): 1.237 -0.210 ----- 0.279 -1.021 0.696 RESID 70 (C): -0.020 ----- ----- -0.718 0.657 -0.492 RESID 71 (T): 3.345 0.056 ----- 1.600 -0.794 0.541 RESID 72 (D): ----- -0.091 ----- -0.068 -0.592 ----- RESID 73 (W): 0.632 -0.049 ----- 1.028 -0.864 0.147 RESID 74 (L): -0.136 -0.314 ----- 0.390 -4.117 0.697 RESID 75 (N): 1.002 -0.105 ----- 0.237 -0.793 0.269 RESID 76 (H): 1.715 0.259 ----- -0.456 -1.762 0.461 RESID 77 (M): 3.913 0.188 ----- -1.720 -2.354 1.146 RESID 78 (Y): 0.396 -0.326 ----- 0.763 -0.331 0.740 RESID 79 (D): 0.290 -0.169 ----- 1.136 0.260 -0.499 RESID 80 (Q): -4.973 0.149 ----- -0.680 0.939 -0.084 RESID 81 (L): 1.493 -0.210 ----- -0.822 0.676 0.276 RESID 82 (K): 1.115 -0.404 ----- 0.928 -1.606 0.214 RESID 83 (D): -0.965 0.500 ----- -1.392 0.157 0.413 RESID 84 (W): 0.649 ----- ----- 2.132 -0.230 0.526 DATA CS_STAT_INFO N RMS: 3.167 ppm Count: 71 Average Difference: -0.335 +/- 3.172 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 69 Average Difference: -0.054 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.429 ppm Count: 77 Average Difference: -0.100 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 1.422 ppm Count: 73 Average Difference: -0.210 +/- 1.416 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 71 Average Difference: -0.271 +/- 0.648 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (S): CA 56.008 56.008 59.498 -3.490 RESID 7 (G): N 109.496 109.496 110.079 -0.583 RESID 7 (G): CA 46.042 46.042 44.622 1.420 RESID 7 (G): H 8.432 8.432 8.396 0.036 RESID 8 (N): N 119.432 119.432 118.174 1.258 RESID 8 (N): HA 4.685 4.685 4.575 0.110 RESID 8 (N): CA 53.922 53.922 53.018 0.904 RESID 8 (N): CB 37.970 37.970 38.931 -0.961 RESID 8 (N): H 8.367 8.367 7.460 0.907 RESID 9 (L): N 123.537 123.537 120.495 3.042 RESID 9 (L): HA 3.984 3.984 4.129 -0.145 RESID 9 (L): CA 56.417 56.417 55.885 0.532 RESID 9 (L): CB 41.566 41.566 41.048 0.518 RESID 9 (L): H 7.922 7.922 8.011 -0.089 RESID 10 (A): N 122.287 122.287 123.845 -1.558 RESID 10 (A): HA 4.127 4.127 4.041 0.086 RESID 10 (A): CA 55.912 55.912 55.030 0.882 RESID 10 (A): CB 17.998 17.998 18.030 -0.032 RESID 10 (A): H 8.064 8.064 8.090 -0.026 RESID 11 (A): N 121.326 121.326 119.798 1.528 RESID 11 (A): HA 4.207 4.207 4.262 -0.055 RESID 11 (A): CA 54.960 54.960 53.871 1.089 RESID 11 (A): CB 17.998 17.998 18.522 -0.524 RESID 11 (A): H 8.143 8.143 7.837 0.306 RESID 12 (F): N 122.913 122.913 119.792 3.121 RESID 12 (F): HA 4.411 4.411 4.058 0.353 RESID 12 (F): CA 61.007 61.007 61.609 -0.602 RESID 12 (F): CB 39.499 39.499 39.329 0.170 RESID 12 (F): H 7.779 7.779 7.839 -0.060 RESID 13 (K): N 120.689 120.689 117.830 2.859 RESID 13 (K): HA 3.861 3.861 4.067 -0.206 RESID 13 (K): CA 59.099 59.099 58.778 0.321 RESID 13 (K): CB 31.867 31.867 31.746 0.121 RESID 13 (K): H 8.614 8.614 8.416 0.198 RESID 14 (A): N 122.076 122.076 120.489 1.587 RESID 14 (A): HA 3.182 3.182 4.182 -1.000 RESID 14 (A): CA 55.108 55.108 54.562 0.546 RESID 14 (A): CB 18.120 18.120 18.227 -0.107 RESID 14 (A): H 8.178 8.178 7.493 0.685 RESID 15 (A): N 121.714 121.714 119.746 1.968 RESID 15 (A): HA 4.040 4.040 4.031 0.009 RESID 15 (A): CA 55.158 55.158 54.267 0.890 RESID 15 (A): CB 19.042 19.042 18.213 0.829 RESID 15 (A): H 7.793 7.793 7.736 0.057 RESID 16 (T): N 111.959 111.959 114.372 -2.413 RESID 16 (T): HA 3.705 3.705 3.860 -0.155 RESID 16 (T): CA 66.762 66.762 67.653 -0.890 RESID 16 (T): CB 68.213 68.213 68.420 -0.207 RESID 16 (T): H 8.133 8.133 7.472 0.661 RESID 17 (N): N 121.090 121.090 117.962 3.128 RESID 17 (N): HA 4.520 4.520 4.529 -0.009 RESID 17 (N): CA 56.191 56.191 55.476 0.715 RESID 17 (N): CB 38.365 38.365 38.575 -0.210 RESID 17 (N): H 8.152 8.152 8.031 0.121 RESID 18 (K): N 119.978 119.978 119.172 0.806 RESID 18 (K): HA 3.914 3.914 4.168 -0.254 RESID 18 (K): CA 59.865 59.865 57.978 1.887 RESID 18 (K): CB 30.999 30.999 31.983 -0.984 RESID 18 (K): H 7.568 7.568 7.788 -0.220 RESID 19 (L): N 117.558 117.558 120.407 -2.849 RESID 19 (L): HA 4.135 4.135 4.181 -0.046 RESID 19 (L): CA 58.001 58.001 57.948 0.053 RESID 19 (L): CB 40.823 40.823 41.723 -0.900 RESID 19 (L): H 7.001 7.001 7.650 -0.649 RESID 20 (F): N 121.123 121.123 117.575 3.548 RESID 20 (F): HA 4.873 4.873 4.201 0.672 RESID 20 (F): CA 60.375 60.375 60.669 -0.294 RESID 20 (F): CB 38.480 38.480 39.209 -0.729 RESID 20 (F): H 8.193 8.193 7.677 0.516 RESID 21 (Q): N 118.591 118.591 116.108 2.483 RESID 21 (Q): HA 4.208 4.208 4.232 -0.024 RESID 21 (Q): CA 58.055 58.055 57.005 1.050 RESID 21 (Q): CB 28.284 28.284 28.987 -0.703 RESID 21 (Q): H 7.918 7.918 8.042 -0.124 RESID 22 (L): N 118.477 118.477 119.484 -1.007 RESID 22 (L): HA 4.534 4.534 4.449 0.085 RESID 22 (L): CA 54.033 54.033 54.900 -0.867 RESID 22 (L): CB 41.469 41.469 43.665 -2.196 RESID 22 (L): H 7.561 7.561 7.556 0.005 RESID 23 (D): N 115.410 115.410 118.527 -3.117 RESID 23 (D): HA 4.280 4.280 4.154 0.126 RESID 23 (D): CA 55.494 55.494 55.605 -0.111 RESID 23 (D): CB 39.317 39.317 38.788 0.529 RESID 23 (D): H 8.163 8.163 8.000 0.163 RESID 24 (L): N 116.367 116.367 114.760 1.607 RESID 24 (L): HA 4.790 4.790 4.794 -0.004 RESID 24 (L): CA 53.030 53.030 53.427 -0.397 RESID 24 (L): CB 43.867 43.867 43.744 0.123 RESID 24 (L): H 7.136 7.136 7.372 -0.236 RESID 25 (A): N 123.243 123.243 121.307 1.936 RESID 25 (A): HA 4.480 4.480 4.747 -0.267 RESID 25 (A): CA 50.890 50.890 51.634 -0.744 RESID 25 (A): CB 21.655 21.655 21.449 0.206 RESID 25 (A): H 8.931 8.931 8.396 0.535 RESID 26 (V): N 119.587 119.587 119.899 -0.312 RESID 26 (V): HA 4.889 4.889 4.511 0.378 RESID 26 (V): CA 61.278 61.278 62.110 -0.832 RESID 26 (V): CB 33.310 33.310 35.016 -1.706 RESID 26 (V): H 7.575 7.575 8.264 -0.689 RESID 27 (I): N 130.377 130.377 126.287 4.090 RESID 27 (I): HA 4.489 4.489 4.884 -0.395 RESID 27 (I): CA 60.177 60.177 59.916 0.261 RESID 27 (I): CB 40.019 40.019 40.676 -0.657 RESID 27 (I): H 9.437 9.437 8.311 1.126 RESID 28 (Y): N 126.844 126.844 120.219 6.625 RESID 28 (Y): HA 5.709 5.709 5.626 0.083 RESID 28 (Y): CA 55.486 55.486 54.988 0.498 RESID 28 (Y): CB 42.019 42.019 41.004 1.015 RESID 28 (Y): H 8.531 8.531 8.282 0.249 RESID 29 (D): N 122.875 122.875 121.990 0.885 RESID 29 (D): HA 4.966 4.966 4.764 0.202 RESID 29 (D): CA 53.659 53.659 53.747 -0.088 RESID 29 (D): CB 44.660 44.660 42.803 1.857 RESID 29 (D): H 8.614 8.614 8.575 0.039 RESID 30 (D): N 119.325 119.325 123.834 -4.509 RESID 30 (D): HA 5.447 5.447 4.522 0.925 RESID 30 (D): CA 53.501 53.501 53.492 0.009 RESID 30 (D): CB 43.921 43.921 42.286 1.635 RESID 30 (D): H 8.607 8.607 8.108 0.499 RESID 31 (W): N 120.552 120.552 119.332 1.220 RESID 31 (W): HA 4.615 4.615 4.867 -0.252 RESID 31 (W): CA 58.000 58.000 56.943 1.057 RESID 31 (W): CB 31.500 31.500 29.502 1.998 RESID 31 (W): H 8.673 8.673 7.882 0.791 RESID 32 (Y): CA 52.400 52.400 58.693 -6.293 RESID 32 (Y): CB 42.350 42.350 39.362 2.988 RESID 33 (D): CA 52.400 52.400 55.329 -2.929 RESID 33 (D): CB 42.350 42.350 39.555 2.795 RESID 34 (A): N 126.709 126.709 120.787 5.922 RESID 34 (A): HA 3.845 3.845 4.802 -0.957 RESID 34 (A): CA 58.599 58.599 50.566 8.033 RESID 34 (A): CB 18.610 18.610 19.918 -1.308 RESID 34 (A): H 8.424 8.424 7.966 0.458 RESID 35 (Y): N 117.123 117.123 122.913 -5.790 RESID 35 (Y): HA 4.350 4.350 4.186 0.164 RESID 35 (Y): CA 60.466 60.466 59.988 0.478 RESID 35 (Y): CB 38.113 38.113 37.485 0.628 RESID 35 (Y): H 8.334 8.334 9.214 -0.880 RESID 36 (T): N 108.046 108.046 112.686 -4.640 RESID 36 (T): HA 4.018 4.018 4.106 -0.088 RESID 36 (T): CA 61.809 61.809 61.434 0.375 RESID 36 (T): CB 69.926 69.926 68.528 1.399 RESID 36 (T): H 7.563 7.563 7.336 0.227 RESID 37 (R): N 118.456 118.456 122.423 -3.967 RESID 37 (R): CA 57.001 57.001 54.663 2.338 RESID 37 (R): H 7.952 7.952 7.737 0.215 RESID 40 (C): CA 56.316 56.316 58.854 -2.538 RESID 40 (C): CB 29.999 29.999 29.605 0.394 RESID 41 (I): N 121.419 121.419 123.872 -2.453 RESID 41 (I): HA 4.709 4.709 4.484 0.225 RESID 41 (I): CA 60.462 60.462 60.174 0.288 RESID 41 (I): CB 42.309 42.309 38.379 3.930 RESID 41 (I): H 8.459 8.459 7.978 0.481 RESID 42 (R): N 127.916 127.916 127.159 0.757 RESID 42 (R): CA 54.501 54.501 54.761 -0.261 RESID 42 (R): CB 33.204 33.204 32.606 0.598 RESID 42 (R): H 9.004 9.004 8.366 0.638 RESID 43 (L): N 124.715 124.715 126.409 -1.694 RESID 43 (L): HA 5.538 5.538 4.727 0.811 RESID 43 (L): CA 53.266 53.266 53.994 -0.728 RESID 43 (L): CB 46.163 46.163 44.199 1.964 RESID 43 (L): H 8.757 8.757 8.806 -0.049 RESID 44 (R): N 123.499 123.499 127.951 -4.452 RESID 44 (R): HA 5.004 5.004 4.913 0.091 RESID 44 (R): CA 55.508 55.508 54.715 0.793 RESID 44 (R): CB 34.543 34.543 32.814 1.729 RESID 44 (R): H 9.366 9.366 9.084 0.282 RESID 45 (I): N 122.919 122.919 127.785 -4.866 RESID 45 (I): HA 5.260 5.260 4.576 0.684 RESID 45 (I): CA 59.933 59.933 58.862 1.071 RESID 45 (I): CB 39.751 39.751 38.792 0.959 RESID 45 (I): H 8.938 8.938 8.581 0.357 RESID 46 (E): N 126.745 126.745 126.280 0.465 RESID 46 (E): HA 5.465 5.465 5.094 0.371 RESID 46 (E): CA 53.707 53.707 54.219 -0.513 RESID 46 (E): CB 35.276 35.276 32.147 3.129 RESID 46 (E): H 9.097 9.097 8.724 0.373 RESID 47 (D): N 117.988 117.988 119.350 -1.362 RESID 47 (D): HA 4.976 4.976 4.971 0.005 RESID 47 (D): CA 52.411 52.411 52.020 0.391 RESID 47 (D): CB 41.609 41.609 43.935 -2.326 RESID 47 (D): H 8.209 8.209 8.170 0.039 RESID 48 (R): N 117.098 117.098 123.877 -6.779 RESID 48 (R): HA 4.129 4.129 4.412 -0.283 RESID 48 (R): CA 58.323 58.323 56.731 1.592 RESID 48 (R): CB 29.511 29.511 28.638 0.873 RESID 48 (R): H 8.872 8.872 8.641 0.231 RESID 49 (S): N 115.006 115.006 115.041 -0.035 RESID 49 (S): HA 4.614 4.614 4.581 0.033 RESID 49 (S): CA 58.411 58.411 57.748 0.663 RESID 49 (S): CB 63.806 63.806 63.286 0.520 RESID 49 (S): H 8.142 8.142 7.745 0.397 RESID 50 (G): N 109.042 109.042 109.770 -0.728 RESID 50 (G): CA 44.997 44.997 45.307 -0.310 RESID 50 (G): H 8.035 8.035 7.954 0.081 RESID 51 (N): N 119.842 119.842 117.711 2.131 RESID 51 (N): HA 4.546 4.546 4.944 -0.398 RESID 51 (N): CA 53.419 53.419 52.335 1.084 RESID 51 (N): CB 38.422 38.422 42.051 -3.629 RESID 51 (N): H 8.613 8.613 7.963 0.650 RESID 52 (L): N 124.085 124.085 122.232 1.853 RESID 52 (L): HA 4.142 4.142 4.593 -0.451 RESID 52 (L): CA 56.023 56.023 54.644 1.379 RESID 52 (L): CB 42.353 42.353 43.165 -0.812 RESID 52 (L): H 8.631 8.631 8.508 0.123 RESID 53 (I): N 129.362 129.362 123.499 5.863 RESID 53 (I): HA 4.137 4.137 4.419 -0.282 RESID 53 (I): CA 61.800 61.800 61.627 0.173 RESID 53 (I): CB 37.256 37.256 39.079 -1.823 RESID 53 (I): H 9.432 9.432 8.554 0.878 RESID 54 (D): N 113.575 113.575 118.092 -4.517 RESID 54 (D): HA 4.847 4.847 5.022 -0.175 RESID 54 (D): CA 53.586 53.586 54.205 -0.619 RESID 54 (D): CB 44.500 44.500 44.916 -0.416 RESID 54 (D): H 7.761 7.761 8.416 -0.655 RESID 55 (T): N 115.783 115.783 115.742 0.041 RESID 55 (T): HA 5.427 5.427 5.061 0.366 RESID 55 (T): CA 59.185 59.185 61.674 -2.489 RESID 55 (T): CB 70.551 70.551 71.785 -1.234 RESID 55 (T): H 10.106 10.106 8.435 1.671 RESID 56 (S): N 119.808 119.808 118.295 1.513 RESID 56 (S): HA 4.135 4.135 4.615 -0.480 RESID 56 (S): CA 58.001 58.001 57.461 0.540 RESID 56 (S): CB 65.039 65.039 66.209 -1.170 RESID 56 (S): H 7.872 7.872 8.386 -0.514 RESID 57 (T): N 117.962 117.962 118.060 -0.098 RESID 57 (T): HA 4.964 4.964 4.737 0.227 RESID 57 (T): CA 61.001 61.001 61.976 -0.975 RESID 57 (T): CB 70.881 70.881 69.838 1.043 RESID 57 (T): H 7.524 7.524 8.052 -0.528 RESID 58 (F): N 123.853 123.853 127.937 -4.084 RESID 58 (F): HA 4.603 4.603 4.607 -0.004 RESID 58 (F): CA 56.648 56.648 57.416 -0.768 RESID 58 (F): CB 43.583 43.583 40.212 3.371 RESID 58 (F): H 8.861 8.861 9.347 -0.486 RESID 59 (Y): N 117.898 117.898 119.277 -1.379 RESID 59 (Y): HA 5.328 5.328 5.013 0.315 RESID 59 (Y): CA 56.221 56.221 57.067 -0.846 RESID 59 (Y): CB 42.106 42.106 39.908 2.198 RESID 59 (Y): H 8.328 8.328 8.479 -0.151 RESID 60 (H): CA 60.065 60.065 55.721 4.344 RESID 60 (H): CB 34.284 34.284 31.249 3.035 RESID 61 (H): N 121.880 121.880 119.387 2.493 RESID 61 (H): CA 58.001 58.001 56.478 1.523 RESID 61 (H): CB 29.999 29.999 30.583 -0.584 RESID 61 (H): H 7.734 7.734 7.688 0.046 RESID 62 (D): N 128.148 128.148 120.106 8.042 RESID 62 (D): HA 4.870 4.870 4.353 0.517 RESID 62 (D): CA 53.348 53.348 55.076 -1.728 RESID 62 (D): CB 42.600 42.600 41.894 0.706 RESID 62 (D): H 11.492 11.492 7.976 3.516 RESID 63 (E): N 126.564 126.564 124.423 2.141 RESID 63 (E): HA 3.795 3.795 3.949 -0.154 RESID 63 (E): CA 59.863 59.863 59.475 0.388 RESID 63 (E): CB 34.007 34.007 29.168 4.839 RESID 63 (E): H 8.982 8.982 8.871 0.111 RESID 64 (D): N 117.779 117.779 120.699 -2.920 RESID 64 (D): HA 4.401 4.401 4.371 0.030 RESID 64 (D): CA 57.664 57.664 57.260 0.404 RESID 64 (D): CB 40.369 40.369 40.883 -0.514 RESID 64 (D): H 8.272 8.272 8.107 0.165 RESID 65 (V): N 121.948 121.948 119.701 2.247 RESID 65 (V): HA 3.386 3.386 3.960 -0.574 RESID 65 (V): CA 65.913 65.913 65.187 0.726 RESID 65 (V): CB 31.465 31.465 31.912 -0.447 RESID 65 (V): H 7.335 7.335 7.826 -0.491 RESID 66 (L): N 120.747 120.747 121.633 -0.886 RESID 66 (L): HA 3.905 3.905 3.989 -0.084 RESID 66 (L): CA 58.076 58.076 58.207 -0.131 RESID 66 (L): CB 42.160 42.160 40.700 1.460 RESID 66 (L): H 8.164 8.164 7.344 0.820 RESID 67 (F): N 116.553 116.553 115.602 0.951 RESID 67 (F): HA 3.900 3.900 4.213 -0.313 RESID 67 (F): CA 62.849 62.849 61.091 1.758 RESID 67 (F): CB 38.003 38.003 38.179 -0.176 RESID 67 (F): H 8.350 8.350 8.201 0.149 RESID 68 (N): N 121.020 121.020 118.792 2.228 RESID 68 (N): HA 4.415 4.415 4.454 -0.039 RESID 68 (N): CA 56.725 56.725 56.128 0.597 RESID 68 (N): CB 38.071 38.071 38.355 -0.284 RESID 68 (N): H 8.001 8.001 7.806 0.195 RESID 69 (M): N 120.402 120.402 118.609 1.793 RESID 69 (M): HA 4.011 4.011 4.209 -0.198 RESID 69 (M): CA 59.605 59.605 58.904 0.701 RESID 69 (M): CB 31.867 31.867 32.731 -0.864 RESID 69 (M): H 8.465 8.465 7.505 0.960 RESID 70 (C): N 117.496 117.496 116.835 0.661 RESID 70 (C): CA 63.145 63.145 63.382 -0.237 RESID 70 (C): CB 27.510 27.510 26.737 0.773 RESID 70 (C): H 7.616 7.616 7.588 0.028 RESID 71 (T): N 118.640 118.640 115.265 3.375 RESID 71 (T): HA 4.270 4.270 4.044 0.226 RESID 71 (T): CA 67.980 67.980 67.001 0.979 RESID 71 (T): CB 67.949 67.949 68.517 -0.568 RESID 71 (T): H 8.509 8.509 7.785 0.724 RESID 72 (D): HA 4.430 4.430 4.526 -0.096 RESID 72 (D): CA 57.590 57.590 57.677 -0.087 RESID 72 (D): CB 40.415 40.415 40.812 -0.397 RESID 73 (W): N 121.657 121.657 121.488 0.169 RESID 73 (W): HA 4.407 4.407 4.424 -0.017 RESID 73 (W): CA 62.951 62.951 61.752 1.199 RESID 73 (W): CB 29.114 29.114 30.074 -0.960 RESID 73 (W): H 7.780 7.780 7.448 0.332 RESID 74 (L): N 118.727 118.727 119.349 -0.622 RESID 74 (L): HA 3.582 3.582 3.963 -0.381 RESID 74 (L): CA 58.184 58.184 58.416 -0.232 RESID 74 (L): CB 37.610 37.610 41.842 -4.232 RESID 74 (L): H 8.490 8.490 7.941 0.549 RESID 75 (N): N 117.962 117.962 117.475 0.487 RESID 75 (N): HA 4.527 4.527 4.432 0.095 RESID 75 (N): CA 56.501 56.501 56.355 0.146 RESID 75 (N): CB 37.999 37.999 38.403 -0.404 RESID 75 (N): H 8.639 8.639 8.129 0.510 RESID 76 (H): N 120.823 120.823 118.675 2.148 RESID 76 (H): HA 4.450 4.450 4.194 0.256 RESID 76 (H): CA 58.737 58.737 59.353 -0.616 RESID 76 (H): CB 28.007 28.007 29.837 -1.830 RESID 76 (H): H 8.158 8.158 7.879 0.279 RESID 77 (M): N 118.749 118.749 114.674 4.075 RESID 77 (M): HA 4.071 4.071 4.155 -0.084 RESID 77 (M): CA 55.827 55.827 57.383 -1.556 RESID 77 (M): CB 29.541 29.541 31.917 -2.376 RESID 77 (M): H 8.404 8.404 7.337 1.067 RESID 78 (Y): N 120.762 120.762 120.494 0.268 RESID 78 (Y): HA 3.662 3.662 3.981 -0.319 RESID 78 (Y): CA 62.640 62.640 61.999 0.641 RESID 78 (Y): CB 37.545 37.545 37.743 -0.198 RESID 78 (Y): H 8.322 8.322 7.689 0.633 RESID 79 (D): N 116.578 116.578 118.281 -1.703 RESID 79 (D): HA 4.106 4.106 4.414 -0.308 RESID 79 (D): CA 57.410 57.410 57.585 -0.175 RESID 79 (D): CB 40.503 40.503 40.286 0.217 RESID 79 (D): H 7.460 7.460 8.153 -0.693 RESID 80 (Q): N 116.175 116.175 119.058 -2.883 RESID 80 (Q): HA 4.056 4.056 4.042 0.014 RESID 80 (Q): CA 57.629 57.629 58.258 -0.628 RESID 80 (Q): CB 29.662 29.662 28.674 0.988 RESID 80 (Q): H 7.552 7.552 7.745 -0.193 RESID 81 (L): N 118.398 118.398 115.517 2.881 RESID 81 (L): HA 4.233 4.233 4.206 0.027 RESID 81 (L): CA 55.461 55.461 55.134 0.327 RESID 81 (L): CB 42.406 42.406 41.766 0.640 RESID 81 (L): H 7.957 7.957 7.438 0.519 RESID 82 (K): N 119.114 119.114 120.189 -1.075 RESID 82 (K): HA 3.841 3.841 4.260 -0.419 RESID 82 (K): CA 58.510 58.510 58.518 -0.008 RESID 82 (K): CB 30.922 30.922 33.063 -2.141 RESID 82 (K): H 7.664 7.664 7.747 -0.083 RESID 83 (D): N 118.655 118.655 118.429 0.226 RESID 83 (D): HA 4.819 4.819 4.809 0.010 RESID 83 (D): CA 53.886 53.886 53.503 0.383 RESID 83 (D): CB 40.986 40.986 41.284 -0.298 RESID 83 (D): H 7.862 7.862 7.881 -0.019 RESID 84 (W): N 121.757 121.757 120.816 0.941 RESID 84 (W): CA 58.462 58.462 54.923 3.539 RESID 84 (W): CB 28.934 28.934 26.506 2.429 RESID 84 (W): H 7.925 7.925 8.226 -0.301 N HA C CA CB H RESID 7 (G): -0.583 ----- ----- 1.420 ----- 0.036 RESID 8 (N): 1.258 0.110 ----- 0.904 -0.961 0.907 RESID 9 (L): 3.042 -0.145 ----- 0.532 0.518 -0.089 RESID 10 (A): -1.558 0.086 ----- 0.882 -0.032 -0.026 RESID 11 (A): 1.528 -0.055 ----- 1.089 -0.524 0.306 RESID 12 (F): 3.121 0.353 ----- -0.602 0.170 -0.060 RESID 13 (K): 2.859 -0.206 ----- 0.321 0.121 0.198 RESID 14 (A): 1.587 -1.000 ----- 0.546 -0.107 0.685 RESID 15 (A): 1.968 0.009 ----- 0.890 0.829 0.057 RESID 16 (T): -2.413 -0.155 ----- -0.890 -0.207 0.661 RESID 17 (N): 3.128 -0.009 ----- 0.715 -0.210 0.121 RESID 18 (K): 0.806 -0.254 ----- 1.887 -0.984 -0.220 RESID 19 (L): -2.849 -0.046 ----- 0.053 -0.900 -0.649 RESID 20 (F): 3.548 0.672 ----- -0.294 -0.729 0.516 RESID 21 (Q): 2.483 -0.024 ----- 1.050 -0.703 -0.124 RESID 22 (L): -1.007 0.085 ----- -0.867 -2.196 0.005 RESID 23 (D): -3.117 0.126 ----- -0.111 0.529 0.163 RESID 24 (L): 1.607 -0.004 ----- -0.397 0.123 -0.236 RESID 25 (A): 1.936 -0.267 ----- -0.744 0.206 0.535 RESID 26 (V): -0.312 0.378 ----- -0.832 -1.706 -0.689 RESID 27 (I): 4.090 -0.395 ----- 0.261 -0.657 1.126 RESID 28 (Y): 6.625 0.083 ----- 0.498 1.015 0.249 RESID 29 (D): 0.885 0.202 ----- -0.088 1.857 0.039 RESID 30 (D): -4.509 0.925 ----- 0.009 1.635 0.499 RESID 31 (W): 1.220 -0.252 ----- 1.057 1.998 0.791 RESID 32 (Y): ----- ----- ----- -6.293 2.988 ----- RESID 33 (D): ----- ----- ----- -2.929 2.795 ----- RESID 34 (A): 5.922 -0.957 ----- 8.033 -1.308 0.458 RESID 35 (Y): -5.790 0.164 ----- 0.478 0.628 -0.880 RESID 36 (T): -4.640 -0.088 ----- 0.375 1.399 0.227 RESID 37 (R): -3.967 ----- ----- 2.338 ----- 0.215 RESID 40 (C): ----- ----- ----- -2.538 0.394 ----- RESID 41 (I): -2.453 0.225 ----- 0.288 3.930 0.481 RESID 42 (R): 0.757 ----- ----- -0.261 0.598 0.638 RESID 43 (L): -1.694 0.811 ----- -0.728 1.964 -0.049 RESID 44 (R): -4.452 0.091 ----- 0.793 1.729 0.282 RESID 45 (I): -4.866 0.684 ----- 1.071 0.959 0.357 RESID 46 (E): 0.465 0.371 ----- -0.513 3.129 0.373 RESID 47 (D): -1.362 0.005 ----- 0.391 -2.326 0.039 RESID 48 (R): -6.779 -0.283 ----- 1.592 0.873 0.231 RESID 49 (S): -0.035 0.033 ----- 0.663 0.520 0.397 RESID 50 (G): -0.728 ----- ----- -0.310 ----- 0.081 RESID 51 (N): 2.131 -0.398 ----- 1.084 -3.629 0.650 RESID 52 (L): 1.853 -0.451 ----- 1.379 -0.812 0.123 RESID 53 (I): 5.863 -0.282 ----- 0.173 -1.823 0.878 RESID 54 (D): -4.517 -0.175 ----- -0.619 -0.416 -0.655 RESID 55 (T): 0.041 0.366 ----- -2.489 -1.234 1.671 RESID 56 (S): 1.513 -0.480 ----- 0.540 -1.170 -0.514 RESID 57 (T): -0.098 0.227 ----- -0.975 1.043 -0.528 RESID 58 (F): -4.084 -0.004 ----- -0.768 3.371 -0.486 RESID 59 (Y): -1.379 0.315 ----- -0.846 2.198 -0.151 RESID 60 (H): ----- ----- ----- 4.344 3.035 ----- RESID 61 (H): 2.493 ----- ----- 1.523 -0.584 0.046 RESID 62 (D): 8.042 0.517 ----- -1.728 0.706 3.516 RESID 63 (E): 2.141 -0.154 ----- 0.388 4.839 0.111 RESID 64 (D): -2.920 0.030 ----- 0.404 -0.514 0.165 RESID 65 (V): 2.247 -0.574 ----- 0.726 -0.447 -0.491 RESID 66 (L): -0.886 -0.084 ----- -0.131 1.460 0.820 RESID 67 (F): 0.951 -0.313 ----- 1.758 -0.176 0.149 RESID 68 (N): 2.228 -0.039 ----- 0.597 -0.284 0.195 RESID 69 (M): 1.793 -0.198 ----- 0.701 -0.864 0.960 RESID 70 (C): 0.661 ----- ----- -0.237 0.773 0.028 RESID 71 (T): 3.375 0.226 ----- 0.979 -0.568 0.724 RESID 72 (D): ----- -0.096 ----- -0.087 -0.397 ----- RESID 73 (W): 0.169 -0.017 ----- 1.199 -0.960 0.332 RESID 74 (L): -0.622 -0.381 ----- -0.232 -4.232 0.549 RESID 75 (N): 0.487 0.095 ----- 0.146 -0.404 0.510 RESID 76 (H): 2.148 0.256 ----- -0.616 -1.830 0.279 RESID 77 (M): 4.075 -0.084 ----- -1.556 -2.376 1.067 RESID 78 (Y): 0.268 -0.319 ----- 0.641 -0.198 0.633 RESID 79 (D): -1.703 -0.308 ----- -0.175 0.217 -0.693 RESID 80 (Q): -2.883 0.014 ----- -0.628 0.988 -0.193 RESID 81 (L): 2.881 0.027 ----- 0.327 0.640 0.519 RESID 82 (K): -1.075 -0.419 ----- -0.008 -2.141 -0.083 RESID 83 (D): 0.226 0.010 ----- 0.383 -0.298 -0.019 RESID 84 (W): 0.941 ----- ----- 3.539 2.429 -0.301 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 71 Average Difference: -0.311 +/- 2.981 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 69 Average Difference: 0.021 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.689 ppm Count: 77 Average Difference: -0.208 +/- 1.687 ppm DATA CS_STAT_INFO CB RMS: 1.660 ppm Count: 73 Average Difference: -0.188 +/- 1.660 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 71 Average Difference: -0.246 +/- 0.620 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (S): CA 56.008 56.008 57.407 -1.399 RESID 7 (G): N 109.496 109.496 108.291 1.205 RESID 7 (G): CA 46.042 46.042 44.857 1.185 RESID 7 (G): H 8.432 8.432 8.167 0.265 RESID 8 (N): N 119.432 119.432 113.712 5.720 RESID 8 (N): HA 4.685 4.685 4.398 0.287 RESID 8 (N): CA 53.922 53.922 54.557 -0.635 RESID 8 (N): CB 37.970 37.970 37.365 0.605 RESID 8 (N): H 8.367 8.367 8.263 0.104 RESID 9 (L): N 123.537 123.537 118.973 4.564 RESID 9 (L): HA 3.984 3.984 4.252 -0.268 RESID 9 (L): CA 56.417 56.417 54.609 1.808 RESID 9 (L): CB 41.566 41.566 41.188 0.378 RESID 9 (L): H 7.922 7.922 7.825 0.097 RESID 10 (A): N 122.287 122.287 123.894 -1.607 RESID 10 (A): HA 4.127 4.127 4.000 0.127 RESID 10 (A): CA 55.912 55.912 55.191 0.721 RESID 10 (A): CB 17.998 17.998 18.068 -0.070 RESID 10 (A): H 8.064 8.064 8.163 -0.099 RESID 11 (A): N 121.326 121.326 119.584 1.742 RESID 11 (A): HA 4.207 4.207 4.219 -0.012 RESID 11 (A): CA 54.960 54.960 53.893 1.067 RESID 11 (A): CB 17.998 17.998 18.458 -0.460 RESID 11 (A): H 8.143 8.143 8.265 -0.122 RESID 12 (F): N 122.913 122.913 120.042 2.871 RESID 12 (F): HA 4.411 4.411 4.190 0.221 RESID 12 (F): CA 61.007 61.007 60.935 0.072 RESID 12 (F): CB 39.499 39.499 39.237 0.262 RESID 12 (F): H 7.779 7.779 8.157 -0.378 RESID 13 (K): N 120.689 120.689 117.568 3.121 RESID 13 (K): HA 3.861 3.861 4.057 -0.196 RESID 13 (K): CA 59.099 59.099 59.404 -0.305 RESID 13 (K): CB 31.867 31.867 32.310 -0.443 RESID 13 (K): H 8.614 8.614 8.715 -0.101 RESID 14 (A): N 122.076 122.076 120.919 1.157 RESID 14 (A): HA 3.182 3.182 4.112 -0.930 RESID 14 (A): CA 55.108 55.108 54.809 0.299 RESID 14 (A): CB 18.120 18.120 18.121 -0.001 RESID 14 (A): H 8.178 8.178 7.789 0.389 RESID 15 (A): N 121.714 121.714 119.145 2.569 RESID 15 (A): HA 4.040 4.040 4.002 0.038 RESID 15 (A): CA 55.158 55.158 54.516 0.642 RESID 15 (A): CB 19.042 19.042 18.099 0.943 RESID 15 (A): H 7.793 7.793 7.709 0.084 RESID 16 (T): N 111.959 111.959 114.817 -2.858 RESID 16 (T): HA 3.705 3.705 3.988 -0.283 RESID 16 (T): CA 66.762 66.762 66.763 -0.001 RESID 16 (T): CB 68.213 68.213 68.622 -0.409 RESID 16 (T): H 8.133 8.133 7.328 0.805 RESID 17 (N): N 121.090 121.090 119.789 1.301 RESID 17 (N): HA 4.520 4.520 4.543 -0.023 RESID 17 (N): CA 56.191 56.191 55.609 0.582 RESID 17 (N): CB 38.365 38.365 38.492 -0.127 RESID 17 (N): H 8.152 8.152 8.008 0.144 RESID 18 (K): N 119.978 119.978 118.815 1.163 RESID 18 (K): HA 3.914 3.914 3.895 0.019 RESID 18 (K): CA 59.865 59.865 58.746 1.119 RESID 18 (K): CB 30.999 30.999 31.777 -0.778 RESID 18 (K): H 7.568 7.568 7.545 0.023 RESID 19 (L): N 117.558 117.558 119.245 -1.687 RESID 19 (L): HA 4.135 4.135 4.239 -0.104 RESID 19 (L): CA 58.001 58.001 57.748 0.253 RESID 19 (L): CB 40.823 40.823 41.992 -1.169 RESID 19 (L): H 7.001 7.001 7.713 -0.712 RESID 20 (F): N 121.123 121.123 117.619 3.504 RESID 20 (F): HA 4.873 4.873 4.274 0.599 RESID 20 (F): CA 60.375 60.375 60.605 -0.230 RESID 20 (F): CB 38.480 38.480 38.989 -0.509 RESID 20 (F): H 8.193 8.193 8.077 0.116 RESID 21 (Q): N 118.591 118.591 117.198 1.393 RESID 21 (Q): HA 4.208 4.208 3.961 0.247 RESID 21 (Q): CA 58.055 58.055 58.016 0.039 RESID 21 (Q): CB 28.284 28.284 28.864 -0.580 RESID 21 (Q): H 7.918 7.918 7.785 0.133 RESID 22 (L): N 118.477 118.477 117.778 0.699 RESID 22 (L): HA 4.534 4.534 4.516 0.018 RESID 22 (L): CA 54.033 54.033 54.308 -0.275 RESID 22 (L): CB 41.469 41.469 43.248 -1.779 RESID 22 (L): H 7.561 7.561 7.596 -0.035 RESID 23 (D): N 115.410 115.410 116.399 -0.989 RESID 23 (D): HA 4.280 4.280 4.147 0.133 RESID 23 (D): CA 55.494 55.494 55.552 -0.058 RESID 23 (D): CB 39.317 39.317 39.082 0.235 RESID 23 (D): H 8.163 8.163 7.577 0.586 RESID 24 (L): N 116.367 116.367 113.793 2.574 RESID 24 (L): HA 4.790 4.790 4.823 -0.033 RESID 24 (L): CA 53.030 53.030 53.150 -0.120 RESID 24 (L): CB 43.867 43.867 44.596 -0.729 RESID 24 (L): H 7.136 7.136 7.831 -0.695 RESID 25 (A): N 123.243 123.243 120.373 2.870 RESID 25 (A): HA 4.480 4.480 4.899 -0.419 RESID 25 (A): CA 50.890 50.890 51.849 -0.959 RESID 25 (A): CB 21.655 21.655 21.986 -0.331 RESID 25 (A): H 8.931 8.931 8.264 0.667 RESID 26 (V): N 119.587 119.587 121.387 -1.800 RESID 26 (V): HA 4.889 4.889 5.274 -0.385 RESID 26 (V): CA 61.278 61.278 59.959 1.319 RESID 26 (V): CB 33.310 33.310 34.937 -1.627 RESID 26 (V): H 7.575 7.575 8.392 -0.817 RESID 27 (I): N 130.377 130.377 124.893 5.484 RESID 27 (I): HA 4.489 4.489 4.860 -0.371 RESID 27 (I): CA 60.177 60.177 60.156 0.021 RESID 27 (I): CB 40.019 40.019 40.223 -0.204 RESID 27 (I): H 9.437 9.437 9.088 0.349 RESID 28 (Y): N 126.844 126.844 121.544 5.300 RESID 28 (Y): HA 5.709 5.709 5.849 -0.140 RESID 28 (Y): CA 55.486 55.486 55.160 0.326 RESID 28 (Y): CB 42.019 42.019 41.013 1.006 RESID 28 (Y): H 8.531 8.531 8.265 0.266 RESID 29 (D): N 122.875 122.875 122.215 0.660 RESID 29 (D): HA 4.966 4.966 5.042 -0.076 RESID 29 (D): CA 53.659 53.659 53.877 -0.217 RESID 29 (D): CB 44.660 44.660 44.750 -0.090 RESID 29 (D): H 8.614 8.614 8.474 0.140 RESID 30 (D): N 119.325 119.325 122.676 -3.351 RESID 30 (D): HA 5.447 5.447 4.998 0.449 RESID 30 (D): CA 53.501 53.501 53.937 -0.436 RESID 30 (D): CB 43.921 43.921 44.236 -0.315 RESID 30 (D): H 8.607 8.607 8.336 0.271 RESID 31 (W): N 120.552 120.552 123.632 -3.080 RESID 31 (W): HA 4.615 4.615 4.227 0.388 RESID 31 (W): CA 58.000 58.000 57.746 0.254 RESID 31 (W): CB 31.500 31.500 28.346 3.154 RESID 31 (W): H 8.673 8.673 8.254 0.419 RESID 32 (Y): CA 52.400 52.400 56.138 -3.738 RESID 32 (Y): CB 42.350 42.350 38.465 3.885 RESID 33 (D): CA 52.400 52.400 55.181 -2.781 RESID 33 (D): CB 42.350 42.350 40.632 1.718 RESID 34 (A): N 126.709 126.709 126.452 0.257 RESID 34 (A): HA 3.845 3.845 4.318 -0.473 RESID 34 (A): CA 58.599 58.599 52.026 6.573 RESID 34 (A): CB 18.610 18.610 18.973 -0.363 RESID 34 (A): H 8.424 8.424 8.030 0.394 RESID 35 (Y): N 117.123 117.123 124.429 -7.306 RESID 35 (Y): HA 4.350 4.350 4.200 0.150 RESID 35 (Y): CA 60.466 60.466 60.810 -0.344 RESID 35 (Y): CB 38.113 38.113 38.514 -0.401 RESID 35 (Y): H 8.334 8.334 8.781 -0.447 RESID 36 (T): N 108.046 108.046 109.060 -1.014 RESID 36 (T): HA 4.018 4.018 4.106 -0.088 RESID 36 (T): CA 61.809 61.809 62.773 -0.964 RESID 36 (T): CB 69.926 69.926 68.737 1.189 RESID 36 (T): H 7.563 7.563 8.083 -0.520 RESID 37 (R): N 118.456 118.456 119.680 -1.224 RESID 37 (R): CA 57.001 57.001 56.949 0.052 RESID 37 (R): H 7.952 7.952 7.529 0.423 RESID 40 (C): CA 56.316 56.316 56.538 -0.222 RESID 40 (C): CB 29.999 29.999 31.160 -1.161 RESID 41 (I): N 121.419 121.419 119.155 2.264 RESID 41 (I): HA 4.709 4.709 4.828 -0.119 RESID 41 (I): CA 60.462 60.462 60.857 -0.395 RESID 41 (I): CB 42.309 42.309 41.714 0.595 RESID 41 (I): H 8.459 8.459 8.256 0.203 RESID 42 (R): N 127.916 127.916 125.945 1.971 RESID 42 (R): CA 54.501 54.501 54.748 -0.247 RESID 42 (R): CB 33.204 33.204 34.250 -1.046 RESID 42 (R): H 9.004 9.004 8.293 0.711 RESID 43 (L): N 124.715 124.715 125.952 -1.237 RESID 43 (L): HA 5.538 5.538 5.066 0.472 RESID 43 (L): CA 53.266 53.266 54.378 -1.112 RESID 43 (L): CB 46.163 46.163 43.959 2.204 RESID 43 (L): H 8.757 8.757 9.220 -0.463 RESID 44 (R): N 123.499 123.499 125.442 -1.943 RESID 44 (R): HA 5.004 5.004 4.898 0.106 RESID 44 (R): CA 55.508 55.508 54.724 0.784 RESID 44 (R): CB 34.543 34.543 33.611 0.932 RESID 44 (R): H 9.366 9.366 9.304 0.062 RESID 45 (I): N 122.919 122.919 127.121 -4.202 RESID 45 (I): HA 5.260 5.260 4.841 0.419 RESID 45 (I): CA 59.933 59.933 59.218 0.715 RESID 45 (I): CB 39.751 39.751 38.277 1.474 RESID 45 (I): H 8.938 8.938 8.917 0.021 RESID 46 (E): N 126.745 126.745 126.811 -0.066 RESID 46 (E): HA 5.465 5.465 4.706 0.759 RESID 46 (E): CA 53.707 53.707 54.583 -0.876 RESID 46 (E): CB 35.276 35.276 34.219 1.057 RESID 46 (E): H 9.097 9.097 8.092 1.005 RESID 47 (D): N 117.988 117.988 123.976 -5.988 RESID 47 (D): HA 4.976 4.976 4.808 0.168 RESID 47 (D): CA 52.411 52.411 53.380 -0.970 RESID 47 (D): CB 41.609 41.609 42.984 -1.375 RESID 47 (D): H 8.209 8.209 8.821 -0.612 RESID 48 (R): N 117.098 117.098 121.946 -4.848 RESID 48 (R): HA 4.129 4.129 4.379 -0.250 RESID 48 (R): CA 58.323 58.323 56.691 1.632 RESID 48 (R): CB 29.511 29.511 29.518 -0.007 RESID 48 (R): H 8.872 8.872 8.779 0.093 RESID 49 (S): N 115.006 115.006 114.468 0.538 RESID 49 (S): HA 4.614 4.614 4.629 -0.015 RESID 49 (S): CA 58.411 58.411 57.720 0.691 RESID 49 (S): CB 63.806 63.806 63.479 0.327 RESID 49 (S): H 8.142 8.142 8.018 0.124 RESID 50 (G): N 109.042 109.042 110.568 -1.526 RESID 50 (G): CA 44.997 44.997 45.282 -0.285 RESID 50 (G): H 8.035 8.035 7.843 0.192 RESID 51 (N): N 119.842 119.842 119.997 -0.155 RESID 51 (N): HA 4.546 4.546 4.654 -0.108 RESID 51 (N): CA 53.419 53.419 54.378 -0.959 RESID 51 (N): CB 38.422 38.422 39.107 -0.685 RESID 51 (N): H 8.613 8.613 8.419 0.194 RESID 52 (L): N 124.085 124.085 118.304 5.781 RESID 52 (L): HA 4.142 4.142 4.731 -0.589 RESID 52 (L): CA 56.023 56.023 54.387 1.636 RESID 52 (L): CB 42.353 42.353 43.610 -1.257 RESID 52 (L): H 8.631 8.631 8.325 0.306 RESID 53 (I): N 129.362 129.362 122.518 6.844 RESID 53 (I): HA 4.137 4.137 4.351 -0.214 RESID 53 (I): CA 61.800 61.800 61.901 -0.101 RESID 53 (I): CB 37.256 37.256 38.716 -1.460 RESID 53 (I): H 9.432 9.432 8.560 0.872 RESID 54 (D): N 113.575 113.575 116.939 -3.364 RESID 54 (D): HA 4.847 4.847 4.931 -0.084 RESID 54 (D): CA 53.586 53.586 54.230 -0.644 RESID 54 (D): CB 44.500 44.500 43.782 0.718 RESID 54 (D): H 7.761 7.761 7.699 0.062 RESID 55 (T): N 115.783 115.783 113.299 2.484 RESID 55 (T): HA 5.427 5.427 5.289 0.138 RESID 55 (T): CA 59.185 59.185 60.876 -1.691 RESID 55 (T): CB 70.551 70.551 71.952 -1.401 RESID 55 (T): H 10.106 10.106 8.223 1.883 RESID 56 (S): N 119.808 119.808 118.170 1.638 RESID 56 (S): HA 4.135 4.135 4.549 -0.414 RESID 56 (S): CA 58.001 58.001 57.329 0.672 RESID 56 (S): CB 65.039 65.039 65.013 0.027 RESID 56 (S): H 7.872 7.872 9.110 -1.238 RESID 57 (T): N 117.962 117.962 122.355 -4.393 RESID 57 (T): HA 4.964 4.964 4.631 0.333 RESID 57 (T): CA 61.001 61.001 61.602 -0.601 RESID 57 (T): CB 70.881 70.881 70.474 0.407 RESID 57 (T): H 7.524 7.524 8.117 -0.593 RESID 58 (F): N 123.853 123.853 127.207 -3.354 RESID 58 (F): HA 4.603 4.603 4.690 -0.087 RESID 58 (F): CA 56.648 56.648 57.316 -0.668 RESID 58 (F): CB 43.583 43.583 41.143 2.440 RESID 58 (F): H 8.861 8.861 8.331 0.530 RESID 59 (Y): N 117.898 117.898 119.778 -1.880 RESID 59 (Y): HA 5.328 5.328 4.913 0.415 RESID 59 (Y): CA 56.221 56.221 56.182 0.039 RESID 59 (Y): CB 42.106 42.106 39.411 2.695 RESID 59 (Y): H 8.328 8.328 8.129 0.199 RESID 60 (H): CA 60.065 60.065 55.210 4.855 RESID 60 (H): CB 34.284 34.284 32.774 1.510 RESID 61 (H): N 121.880 121.880 119.105 2.775 RESID 61 (H): CA 58.001 58.001 55.391 2.610 RESID 61 (H): CB 29.999 29.999 29.005 0.994 RESID 61 (H): H 7.734 7.734 8.614 -0.880 RESID 62 (D): N 128.148 128.148 122.478 5.670 RESID 62 (D): HA 4.870 4.870 4.684 0.186 RESID 62 (D): CA 53.348 53.348 53.918 -0.570 RESID 62 (D): CB 42.600 42.600 42.622 -0.022 RESID 62 (D): H 11.492 11.492 7.920 3.572 RESID 63 (E): N 126.564 126.564 126.799 -0.235 RESID 63 (E): HA 3.795 3.795 3.982 -0.187 RESID 63 (E): CA 59.863 59.863 59.831 0.032 RESID 63 (E): CB 34.007 34.007 30.038 3.969 RESID 63 (E): H 8.982 8.982 8.851 0.131 RESID 64 (D): N 117.779 117.779 119.237 -1.458 RESID 64 (D): HA 4.401 4.401 4.542 -0.141 RESID 64 (D): CA 57.664 57.664 57.147 0.517 RESID 64 (D): CB 40.369 40.369 41.023 -0.654 RESID 64 (D): H 8.272 8.272 7.934 0.338 RESID 65 (V): N 121.948 121.948 121.254 0.694 RESID 65 (V): HA 3.386 3.386 3.726 -0.340 RESID 65 (V): CA 65.913 65.913 66.233 -0.320 RESID 65 (V): CB 31.465 31.465 31.654 -0.189 RESID 65 (V): H 7.335 7.335 8.603 -1.268 RESID 66 (L): N 120.747 120.747 121.063 -0.316 RESID 66 (L): HA 3.905 3.905 3.923 -0.018 RESID 66 (L): CA 58.076 58.076 58.218 -0.142 RESID 66 (L): CB 42.160 42.160 40.741 1.419 RESID 66 (L): H 8.164 8.164 8.031 0.133 RESID 67 (F): N 116.553 116.553 117.659 -1.106 RESID 67 (F): HA 3.900 3.900 4.037 -0.137 RESID 67 (F): CA 62.849 62.849 62.434 0.415 RESID 67 (F): CB 38.003 38.003 38.182 -0.179 RESID 67 (F): H 8.350 8.350 7.592 0.758 RESID 68 (N): N 121.020 121.020 118.044 2.976 RESID 68 (N): HA 4.415 4.415 4.368 0.047 RESID 68 (N): CA 56.725 56.725 56.621 0.104 RESID 68 (N): CB 38.071 38.071 38.914 -0.844 RESID 68 (N): H 8.001 8.001 7.950 0.051 RESID 69 (M): N 120.402 120.402 118.895 1.507 RESID 69 (M): HA 4.011 4.011 4.031 -0.020 RESID 69 (M): CA 59.605 59.605 59.427 0.178 RESID 69 (M): CB 31.867 31.867 32.338 -0.471 RESID 69 (M): H 8.465 8.465 8.365 0.100 RESID 70 (C): N 117.496 117.496 116.375 1.121 RESID 70 (C): CA 63.145 63.145 63.513 -0.368 RESID 70 (C): CB 27.510 27.510 27.127 0.383 RESID 70 (C): H 7.616 7.616 7.576 0.040 RESID 71 (T): N 118.640 118.640 115.482 3.158 RESID 71 (T): HA 4.270 4.270 4.058 0.212 RESID 71 (T): CA 67.980 67.980 65.806 2.174 RESID 71 (T): CB 67.949 67.949 68.539 -0.590 RESID 71 (T): H 8.509 8.509 7.781 0.728 RESID 72 (D): HA 4.430 4.430 4.444 -0.014 RESID 72 (D): CA 57.590 57.590 58.262 -0.672 RESID 72 (D): CB 40.415 40.415 40.843 -0.428 RESID 73 (W): N 121.657 121.657 121.086 0.571 RESID 73 (W): HA 4.407 4.407 4.341 0.066 RESID 73 (W): CA 62.951 62.951 61.620 1.331 RESID 73 (W): CB 29.114 29.114 29.717 -0.603 RESID 73 (W): H 7.780 7.780 7.569 0.211 RESID 74 (L): N 118.727 118.727 118.136 0.591 RESID 74 (L): HA 3.582 3.582 3.735 -0.153 RESID 74 (L): CA 58.184 58.184 57.736 0.448 RESID 74 (L): CB 37.610 37.610 41.448 -3.838 RESID 74 (L): H 8.490 8.490 7.732 0.758 RESID 75 (N): N 117.962 117.962 117.599 0.363 RESID 75 (N): HA 4.527 4.527 4.735 -0.208 RESID 75 (N): CA 56.501 56.501 55.758 0.743 RESID 75 (N): CB 37.999 37.999 38.463 -0.464 RESID 75 (N): H 8.639 8.639 7.861 0.778 RESID 76 (H): N 120.823 120.823 119.481 1.342 RESID 76 (H): HA 4.450 4.450 4.262 0.188 RESID 76 (H): CA 58.737 58.737 59.062 -0.325 RESID 76 (H): CB 28.007 28.007 29.677 -1.670 RESID 76 (H): H 8.158 8.158 7.849 0.309 RESID 77 (M): N 118.749 118.749 116.634 2.115 RESID 77 (M): HA 4.071 4.071 3.467 0.604 RESID 77 (M): CA 55.827 55.827 58.593 -2.766 RESID 77 (M): CB 29.541 29.541 31.863 -2.322 RESID 77 (M): H 8.404 8.404 7.219 1.185 RESID 78 (Y): N 120.762 120.762 117.986 2.776 RESID 78 (Y): HA 3.662 3.662 4.038 -0.376 RESID 78 (Y): CA 62.640 62.640 61.553 1.087 RESID 78 (Y): CB 37.545 37.545 37.471 0.074 RESID 78 (Y): H 8.322 8.322 7.473 0.849 RESID 79 (D): N 116.578 116.578 117.556 -0.978 RESID 79 (D): HA 4.106 4.106 4.356 -0.250 RESID 79 (D): CA 57.410 57.410 57.226 0.184 RESID 79 (D): CB 40.503 40.503 40.791 -0.288 RESID 79 (D): H 7.460 7.460 7.858 -0.398 RESID 80 (Q): N 116.175 116.175 119.186 -3.011 RESID 80 (Q): HA 4.056 4.056 4.303 -0.247 RESID 80 (Q): CA 57.629 57.629 57.596 0.033 RESID 80 (Q): CB 29.662 29.662 29.027 0.635 RESID 80 (Q): H 7.552 7.552 7.250 0.302 RESID 81 (L): N 118.398 118.398 120.485 -2.087 RESID 81 (L): HA 4.233 4.233 4.087 0.146 RESID 81 (L): CA 55.461 55.461 57.588 -2.127 RESID 81 (L): CB 42.406 42.406 41.848 0.558 RESID 81 (L): H 7.957 7.957 7.709 0.248 RESID 82 (K): N 119.114 119.114 119.370 -0.256 RESID 82 (K): HA 3.841 3.841 4.026 -0.185 RESID 82 (K): CA 58.510 58.510 58.916 -0.406 RESID 82 (K): CB 30.922 30.922 32.271 -1.349 RESID 82 (K): H 7.664 7.664 8.045 -0.381 RESID 83 (D): N 118.655 118.655 118.649 0.006 RESID 83 (D): HA 4.819 4.819 4.516 0.303 RESID 83 (D): CA 53.886 53.886 55.888 -2.002 RESID 83 (D): CB 40.986 40.986 41.068 -0.082 RESID 83 (D): H 7.862 7.862 7.851 0.011 RESID 84 (W): N 121.757 121.757 121.533 0.224 RESID 84 (W): CA 58.462 58.462 57.623 0.839 RESID 84 (W): CB 28.934 28.934 30.508 -1.574 RESID 84 (W): H 7.925 7.925 7.586 0.339 N HA C CA CB H RESID 7 (G): 1.205 ----- ----- 1.185 ----- 0.265 RESID 8 (N): 5.720 0.287 ----- -0.635 0.605 0.104 RESID 9 (L): 4.564 -0.268 ----- 1.808 0.378 0.097 RESID 10 (A): -1.607 0.127 ----- 0.721 -0.070 -0.099 RESID 11 (A): 1.742 -0.012 ----- 1.067 -0.460 -0.122 RESID 12 (F): 2.871 0.221 ----- 0.072 0.262 -0.378 RESID 13 (K): 3.121 -0.196 ----- -0.305 -0.443 -0.101 RESID 14 (A): 1.157 -0.930 ----- 0.299 -0.001 0.389 RESID 15 (A): 2.569 0.038 ----- 0.642 0.943 0.084 RESID 16 (T): -2.858 -0.283 ----- -0.001 -0.409 0.805 RESID 17 (N): 1.301 -0.023 ----- 0.582 -0.127 0.144 RESID 18 (K): 1.163 0.019 ----- 1.119 -0.778 0.023 RESID 19 (L): -1.687 -0.104 ----- 0.253 -1.169 -0.712 RESID 20 (F): 3.504 0.599 ----- -0.230 -0.509 0.116 RESID 21 (Q): 1.393 0.247 ----- 0.039 -0.580 0.133 RESID 22 (L): 0.699 0.018 ----- -0.275 -1.779 -0.035 RESID 23 (D): -0.989 0.133 ----- -0.058 0.235 0.586 RESID 24 (L): 2.574 -0.033 ----- -0.120 -0.729 -0.695 RESID 25 (A): 2.870 -0.419 ----- -0.959 -0.331 0.667 RESID 26 (V): -1.800 -0.385 ----- 1.319 -1.627 -0.817 RESID 27 (I): 5.484 -0.371 ----- 0.021 -0.204 0.349 RESID 28 (Y): 5.300 -0.140 ----- 0.326 1.006 0.266 RESID 29 (D): 0.660 -0.076 ----- -0.217 -0.090 0.140 RESID 30 (D): -3.351 0.449 ----- -0.436 -0.315 0.271 RESID 31 (W): -3.080 0.388 ----- 0.254 3.154 0.419 RESID 32 (Y): ----- ----- ----- -3.738 3.885 ----- RESID 33 (D): ----- ----- ----- -2.781 1.718 ----- RESID 34 (A): 0.257 -0.473 ----- 6.573 -0.363 0.394 RESID 35 (Y): -7.306 0.150 ----- -0.344 -0.401 -0.447 RESID 36 (T): -1.014 -0.088 ----- -0.964 1.189 -0.520 RESID 37 (R): -1.224 ----- ----- 0.052 ----- 0.423 RESID 40 (C): ----- ----- ----- -0.222 -1.161 ----- RESID 41 (I): 2.264 -0.119 ----- -0.395 0.595 0.203 RESID 42 (R): 1.971 ----- ----- -0.247 -1.046 0.711 RESID 43 (L): -1.237 0.472 ----- -1.112 2.204 -0.463 RESID 44 (R): -1.943 0.106 ----- 0.784 0.932 0.062 RESID 45 (I): -4.202 0.419 ----- 0.715 1.474 0.021 RESID 46 (E): -0.066 0.759 ----- -0.876 1.057 1.005 RESID 47 (D): -5.988 0.168 ----- -0.970 -1.375 -0.612 RESID 48 (R): -4.848 -0.250 ----- 1.632 -0.007 0.093 RESID 49 (S): 0.538 -0.015 ----- 0.691 0.327 0.124 RESID 50 (G): -1.526 ----- ----- -0.285 ----- 0.192 RESID 51 (N): -0.155 -0.108 ----- -0.959 -0.685 0.194 RESID 52 (L): 5.781 -0.589 ----- 1.636 -1.257 0.306 RESID 53 (I): 6.844 -0.214 ----- -0.101 -1.460 0.872 RESID 54 (D): -3.364 -0.084 ----- -0.644 0.718 0.062 RESID 55 (T): 2.484 0.138 ----- -1.691 -1.401 1.883 RESID 56 (S): 1.638 -0.414 ----- 0.672 0.027 -1.238 RESID 57 (T): -4.393 0.333 ----- -0.601 0.407 -0.593 RESID 58 (F): -3.354 -0.087 ----- -0.668 2.440 0.530 RESID 59 (Y): -1.880 0.415 ----- 0.039 2.695 0.199 RESID 60 (H): ----- ----- ----- 4.855 1.510 ----- RESID 61 (H): 2.775 ----- ----- 2.610 0.994 -0.880 RESID 62 (D): 5.670 0.186 ----- -0.570 -0.022 3.572 RESID 63 (E): -0.235 -0.187 ----- 0.032 3.969 0.131 RESID 64 (D): -1.458 -0.141 ----- 0.517 -0.654 0.338 RESID 65 (V): 0.694 -0.340 ----- -0.320 -0.189 -1.268 RESID 66 (L): -0.316 -0.018 ----- -0.142 1.419 0.133 RESID 67 (F): -1.106 -0.137 ----- 0.415 -0.179 0.758 RESID 68 (N): 2.976 0.047 ----- 0.104 -0.844 0.051 RESID 69 (M): 1.507 -0.020 ----- 0.178 -0.471 0.100 RESID 70 (C): 1.121 ----- ----- -0.368 0.383 0.040 RESID 71 (T): 3.158 0.212 ----- 2.174 -0.590 0.728 RESID 72 (D): ----- -0.014 ----- -0.672 -0.428 ----- RESID 73 (W): 0.571 0.066 ----- 1.331 -0.603 0.211 RESID 74 (L): 0.591 -0.153 ----- 0.448 -3.838 0.758 RESID 75 (N): 0.363 -0.208 ----- 0.743 -0.464 0.778 RESID 76 (H): 1.342 0.188 ----- -0.325 -1.670 0.309 RESID 77 (M): 2.115 0.604 ----- -2.766 -2.322 1.185 RESID 78 (Y): 2.776 -0.376 ----- 1.087 0.074 0.849 RESID 79 (D): -0.978 -0.250 ----- 0.184 -0.288 -0.398 RESID 80 (Q): -3.011 -0.247 ----- 0.033 0.635 0.302 RESID 81 (L): -2.087 0.146 ----- -2.127 0.558 0.248 RESID 82 (K): -0.256 -0.185 ----- -0.406 -1.349 -0.381 RESID 83 (D): 0.006 0.303 ----- -2.002 -0.082 0.011 RESID 84 (W): 0.224 ----- ----- 0.839 -1.574 0.339 DATA CS_STAT_INFO N RMS: 2.892 ppm Count: 71 Average Difference: -0.398 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 69 Average Difference: -0.000 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 77 Average Difference: -0.092 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 73 Average Difference: -0.020 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 71 Average Difference: -0.186 +/- 0.673 ppm