For BMRB entry 17895: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 121.790 1.412 RESID 2 (I): CB 40.032 40.032 38.401 1.631 RESID 2 (I): H 9.148 9.148 7.913 1.235 RESID 3 (I): N 108.681 108.681 127.437 -18.756 RESID 3 (I): HA 4.430 4.430 4.323 0.107 RESID 3 (I): CA 60.911 60.911 58.589 2.322 RESID 3 (I): CB 39.555 39.555 37.243 2.312 RESID 3 (I): H 9.416 9.416 8.468 0.948 RESID 4 (N): N 123.966 123.966 125.330 -1.364 RESID 4 (N): H 9.081 9.081 8.913 0.168 RESID 5 (N): N 120.745 120.745 120.241 0.504 RESID 5 (N): HA 5.429 5.429 4.844 0.585 RESID 5 (N): CA 52.356 52.356 52.553 -0.197 RESID 5 (N): CB 40.713 40.713 38.601 2.112 RESID 5 (N): H 9.369 9.369 8.866 0.503 RESID 6 (L): N 120.594 120.594 124.154 -3.560 RESID 6 (L): HA 3.766 3.766 3.820 -0.054 RESID 6 (L): CA 60.599 60.599 59.267 1.333 RESID 6 (L): H 8.538 8.538 8.998 -0.460 RESID 7 (K): N 118.177 118.177 119.361 -1.184 RESID 7 (K): HA 3.908 3.908 4.099 -0.191 RESID 7 (K): CA 61.306 61.306 59.144 2.162 RESID 7 (K): CB 33.203 33.203 31.385 1.818 RESID 7 (K): H 8.940 8.940 9.447 -0.507 RESID 8 (L): N 116.356 116.356 120.372 -4.016 RESID 8 (L): HA 4.172 4.172 4.074 0.098 RESID 8 (L): CA 58.290 58.290 57.267 1.022 RESID 8 (L): CB 42.928 42.928 40.652 2.276 RESID 8 (L): H 7.687 7.687 7.464 0.223 RESID 9 (I): N 119.134 119.134 117.755 1.379 RESID 9 (I): HA 3.813 3.813 3.654 0.159 RESID 9 (I): CA 63.858 63.858 63.089 0.769 RESID 9 (I): CB 37.830 37.830 36.409 1.421 RESID 9 (I): H 8.225 8.225 7.350 0.875 RESID 10 (R): N 120.162 120.162 120.958 -0.796 RESID 10 (R): HA 3.879 3.879 3.942 -0.063 RESID 10 (R): CA 61.668 61.668 59.525 2.143 RESID 10 (R): CB 29.399 29.399 30.415 -1.016 RESID 10 (R): H 9.259 9.259 8.929 0.330 RESID 11 (E): N 115.878 115.878 119.979 -4.101 RESID 11 (E): HA 4.172 4.172 4.138 0.034 RESID 11 (E): CA 60.286 60.286 58.853 1.433 RESID 11 (E): CB 29.814 29.814 28.395 1.419 RESID 11 (E): H 8.703 8.703 8.986 -0.283 RESID 12 (K): N 122.935 122.935 120.582 2.353 RESID 12 (K): HA 4.206 4.206 4.037 0.169 RESID 12 (K): CA 60.275 60.275 59.015 1.260 RESID 12 (K): CB 32.898 32.898 32.486 0.412 RESID 12 (K): H 8.256 8.256 7.734 0.522 RESID 13 (K): N 116.350 116.350 115.879 0.471 RESID 13 (K): HA 4.296 4.296 4.334 -0.038 RESID 13 (K): CA 55.931 55.931 55.552 0.379 RESID 13 (K): CB 32.449 32.449 32.719 -0.270 RESID 13 (K): H 7.813 7.813 7.603 0.210 RESID 14 (K): N 115.317 115.317 116.153 -0.836 RESID 14 (K): HA 3.963 3.963 4.006 -0.043 RESID 14 (K): CA 57.788 57.788 56.695 1.093 RESID 14 (K): CB 29.048 29.048 29.782 -0.734 RESID 14 (K): H 8.068 8.068 7.478 0.590 RESID 15 (I): N 118.373 118.373 119.841 -1.468 RESID 15 (I): HA 4.612 4.612 4.056 0.556 RESID 15 (I): CA 60.058 60.058 58.922 1.136 RESID 15 (I): CB 41.796 41.796 38.045 3.751 RESID 15 (I): H 7.573 7.573 8.353 -0.780 RESID 16 (S): N 125.057 125.057 123.221 1.836 RESID 16 (S): HA 4.566 4.566 4.616 -0.050 RESID 16 (S): CA 57.781 57.781 58.556 -0.775 RESID 16 (S): H 9.457 9.457 9.661 -0.204 RESID 17 (Q): N 120.197 120.197 125.478 -5.281 RESID 17 (Q): HA 3.778 3.778 4.046 -0.268 RESID 17 (Q): CA 62.662 62.662 59.705 2.957 RESID 17 (Q): CB 29.661 29.661 28.262 1.399 RESID 17 (Q): H 9.544 9.544 9.047 0.497 RESID 18 (S): N 112.998 112.998 115.116 -2.118 RESID 18 (S): H 8.985 8.985 8.718 0.267 RESID 19 (E): N 124.112 124.112 121.743 2.369 RESID 19 (E): HA 4.106 4.106 4.111 -0.005 RESID 19 (E): CA 59.513 59.513 58.823 0.690 RESID 19 (E): CB 30.439 30.439 29.044 1.395 RESID 19 (E): H 8.349 8.349 8.341 0.008 RESID 20 (L): N 119.955 119.955 121.851 -1.896 RESID 20 (L): HA 4.126 4.126 3.938 0.188 RESID 20 (L): CA 58.392 58.392 58.116 0.276 RESID 20 (L): H 8.321 8.321 8.266 0.055 RESID 21 (A): N 119.830 119.830 121.011 -1.181 RESID 21 (A): HA 3.709 3.709 3.877 -0.168 RESID 21 (A): CA 56.272 56.272 55.091 1.181 RESID 21 (A): CB 17.735 17.735 17.983 -0.248 RESID 21 (A): H 8.595 8.595 8.751 -0.156 RESID 22 (A): N 117.258 117.258 121.207 -3.949 RESID 22 (A): HA 4.263 4.263 3.967 0.296 RESID 22 (A): CA 55.509 55.509 54.695 0.814 RESID 22 (A): CB 18.530 18.530 18.465 0.065 RESID 22 (A): H 7.818 7.818 7.653 0.165 RESID 23 (L): N 118.586 118.586 118.581 0.005 RESID 23 (L): HA 3.960 3.960 3.569 0.391 RESID 23 (L): CA 58.000 58.000 56.993 1.007 RESID 23 (L): H 7.537 7.537 7.960 -0.423 RESID 24 (L): N 114.488 114.488 114.328 0.160 RESID 24 (L): HA 4.263 4.263 3.895 0.368 RESID 24 (L): CA 55.694 55.694 56.162 -0.468 RESID 24 (L): H 7.448 7.448 7.984 -0.536 RESID 25 (E): N 114.895 114.895 113.044 1.851 RESID 25 (E): HA 3.965 3.965 4.016 -0.051 RESID 25 (E): CA 58.048 58.048 57.138 0.910 RESID 25 (E): CB 27.893 27.893 27.930 -0.038 RESID 25 (E): H 8.028 8.028 7.853 0.175 RESID 26 (V): N 109.697 109.697 112.463 -2.766 RESID 26 (V): HA 4.873 4.873 4.489 0.384 RESID 26 (V): CA 59.181 59.181 59.286 -0.105 RESID 26 (V): H 7.990 7.990 7.831 0.159 RESID 27 (S): N 114.369 114.369 116.300 -1.931 RESID 27 (S): HA 4.643 4.643 4.530 0.113 RESID 27 (S): CA 57.345 57.345 58.798 -1.454 RESID 27 (S): CB 63.110 63.110 63.901 -0.791 RESID 27 (S): H 8.633 8.633 8.521 0.112 RESID 28 (R): N 115.276 115.276 127.316 -12.040 RESID 28 (R): HA 3.728 3.728 3.925 -0.197 RESID 28 (R): CA 60.758 60.758 60.539 0.218 RESID 28 (R): CB 29.950 29.950 30.152 -0.202 RESID 28 (R): H 8.236 8.236 8.967 -0.731 RESID 29 (Q): N 117.309 117.309 117.163 0.146 RESID 29 (Q): HA 4.153 4.153 4.158 -0.005 RESID 29 (Q): CA 60.013 60.013 59.158 0.855 RESID 29 (Q): CB 28.468 28.468 27.591 0.877 RESID 29 (Q): H 8.835 8.835 8.834 0.001 RESID 30 (T): N 119.984 119.984 113.660 6.324 RESID 30 (T): HA 4.418 4.418 4.119 0.299 RESID 30 (T): CA 68.600 68.600 65.576 3.024 RESID 30 (T): CB 67.556 67.556 68.185 -0.629 RESID 30 (T): H 8.136 8.136 7.945 0.191 RESID 31 (I): N 118.828 118.828 122.245 -3.417 RESID 31 (I): HA 3.785 3.785 3.814 -0.029 RESID 31 (I): CA 61.929 61.929 63.736 -1.807 RESID 31 (I): CB 35.977 35.977 37.004 -1.027 RESID 31 (I): H 7.162 7.162 7.774 -0.612 RESID 32 (N): N 118.028 118.028 117.548 0.480 RESID 32 (N): HA 4.330 4.330 4.530 -0.200 RESID 32 (N): CA 58.195 58.195 55.299 2.896 RESID 32 (N): CB 40.145 40.145 37.784 2.361 RESID 32 (N): H 8.668 8.668 8.716 -0.048 RESID 33 (G): N 124.941 124.941 108.862 16.079 RESID 33 (G): H 8.656 8.656 8.199 0.457 RESID 34 (I): N 122.198 122.198 123.225 -1.027 RESID 34 (I): HA 4.284 4.284 3.829 0.455 RESID 34 (I): CA 65.540 65.540 64.579 0.961 RESID 34 (I): CB 39.186 39.186 37.900 1.286 RESID 34 (I): H 8.205 8.205 7.787 0.418 RESID 35 (E): N 120.651 120.651 119.707 0.944 RESID 35 (E): HA 4.213 4.213 4.181 0.032 RESID 35 (E): CA 60.592 60.592 58.504 2.088 RESID 35 (E): CB 29.752 29.752 28.862 0.890 RESID 35 (E): H 8.592 8.592 7.940 0.652 RESID 36 (K): N 115.995 115.995 116.635 -0.640 RESID 36 (K): HA 4.502 4.502 4.202 0.300 RESID 36 (K): CA 56.284 56.284 56.149 0.135 RESID 36 (K): CB 32.839 32.839 32.387 0.452 RESID 36 (K): H 8.111 8.111 7.622 0.489 RESID 37 (N): N 114.563 114.563 110.784 3.779 RESID 37 (N): HA 4.748 4.748 4.426 0.322 RESID 37 (N): CA 55.688 55.688 53.768 1.920 RESID 37 (N): CB 37.804 37.804 36.600 1.204 RESID 37 (N): H 8.223 8.223 8.297 -0.074 RESID 38 (K): N 115.051 115.051 120.546 -5.495 RESID 38 (K): HA 4.421 4.421 3.969 0.452 RESID 38 (K): CA 56.996 56.996 55.091 1.905 RESID 38 (K): CB 34.136 34.136 33.184 0.952 RESID 38 (K): H 8.734 8.734 7.735 0.999 RESID 39 (Y): N 116.976 116.976 120.994 -4.018 RESID 39 (Y): HA 4.609 4.609 4.259 0.350 RESID 39 (Y): CA 56.377 56.377 57.679 -1.302 RESID 39 (Y): H 7.089 7.089 7.557 -0.468 RESID 40 (N): N 123.607 123.607 121.440 2.167 RESID 40 (N): CB 39.376 39.376 38.717 0.659 RESID 40 (N): H 8.862 8.862 8.384 0.478 RESID 41 (P): HA 3.789 3.789 4.463 -0.674 RESID 41 (P): CA 63.470 63.470 62.763 0.707 RESID 41 (P): CB 32.461 32.461 32.229 0.232 RESID 42 (S): N 125.650 125.650 115.403 10.247 RESID 42 (S): HA 4.556 4.556 4.268 0.288 RESID 42 (S): CA 58.198 58.198 57.715 0.483 RESID 42 (S): H 8.056 8.056 8.079 -0.023 RESID 43 (L): N 120.689 120.689 122.918 -2.229 RESID 43 (L): HA 3.913 3.913 4.078 -0.165 RESID 43 (L): CA 59.245 59.245 58.342 0.903 RESID 43 (L): H 9.296 9.296 8.690 0.606 RESID 44 (Q): N 115.960 115.960 117.592 -1.632 RESID 44 (Q): HA 3.697 3.697 4.124 -0.427 RESID 44 (Q): CA 60.872 60.872 58.870 2.002 RESID 44 (Q): CB 29.150 29.150 28.371 0.779 RESID 44 (Q): H 8.915 8.915 8.590 0.325 RESID 45 (L): N 119.431 119.431 121.395 -1.964 RESID 45 (L): HA 3.892 3.892 4.113 -0.221 RESID 45 (L): CA 55.524 55.524 57.528 -2.004 RESID 45 (L): H 8.093 8.093 7.667 0.426 RESID 46 (A): N 120.497 120.497 121.918 -1.421 RESID 46 (A): HA 4.034 4.034 3.992 0.042 RESID 46 (A): CA 56.501 56.501 55.344 1.157 RESID 46 (A): CB 20.653 20.653 18.106 2.547 RESID 46 (A): H 8.512 8.512 8.351 0.161 RESID 47 (L): N 116.461 116.461 118.507 -2.046 RESID 47 (L): HA 4.214 4.214 3.879 0.335 RESID 47 (L): CA 58.401 58.401 57.915 0.486 RESID 47 (L): H 8.675 8.675 7.585 1.090 RESID 48 (K): N 120.970 120.970 120.296 0.674 RESID 48 (K): HA 3.580 3.580 4.097 -0.517 RESID 48 (K): CA 60.727 60.727 60.057 0.670 RESID 48 (K): CB 33.168 33.168 32.533 0.635 RESID 48 (K): H 8.053 8.053 8.323 -0.270 RESID 49 (I): N 120.407 120.407 120.679 -0.272 RESID 49 (I): HA 3.598 3.598 3.833 -0.235 RESID 49 (I): CA 68.102 68.102 65.903 2.199 RESID 49 (I): H 8.783 8.783 8.712 0.071 RESID 50 (A): N 120.445 120.445 123.299 -2.854 RESID 50 (A): HA 4.070 4.070 4.079 -0.009 RESID 50 (A): CA 56.400 56.400 55.322 1.078 RESID 50 (A): CB 18.905 18.905 18.316 0.589 RESID 50 (A): H 8.182 8.182 8.335 -0.153 RESID 51 (Y): N 117.070 117.070 120.358 -3.288 RESID 51 (Y): HA 4.353 4.353 4.103 0.250 RESID 51 (Y): CA 62.353 62.353 61.712 0.641 RESID 51 (Y): H 8.170 8.170 8.246 -0.076 RESID 52 (Y): N 118.548 118.548 115.998 2.550 RESID 52 (Y): HA 4.304 4.304 4.104 0.200 RESID 52 (Y): CA 63.808 63.808 61.397 2.412 RESID 52 (Y): H 9.079 9.079 8.506 0.573 RESID 53 (L): N 115.427 115.427 117.562 -2.135 RESID 53 (L): HA 4.536 4.536 4.164 0.372 RESID 53 (L): CA 55.044 55.044 56.499 -1.455 RESID 53 (L): H 8.417 8.417 8.721 -0.304 RESID 54 (N): N 122.105 122.105 116.144 5.961 RESID 54 (N): HA 4.449 4.449 4.429 0.020 RESID 54 (N): CA 54.691 54.691 54.443 0.248 RESID 54 (N): CB 38.631 38.631 36.651 1.980 RESID 54 (N): H 8.090 8.090 8.761 -0.671 RESID 55 (T): N 114.929 114.929 114.766 0.163 RESID 55 (T): HA 4.933 4.933 4.772 0.161 RESID 55 (T): CA 60.962 60.962 60.469 0.493 RESID 55 (T): CB 75.743 75.743 71.543 4.200 RESID 55 (T): H 8.255 8.255 7.761 0.494 RESID 56 (P): HA 4.596 4.596 4.564 0.032 RESID 56 (P): CA 63.604 63.604 62.590 1.014 RESID 56 (P): CB 32.919 32.919 32.434 0.485 RESID 57 (L): HA 4.070 4.070 4.142 -0.072 RESID 57 (L): CA 60.622 60.622 58.107 2.515 RESID 58 (E): N 123.143 123.143 117.661 5.482 RESID 58 (E): HA 4.874 4.874 4.065 0.809 RESID 58 (E): CA 59.499 59.499 59.292 0.207 RESID 58 (E): H 9.365 9.365 8.697 0.668 RESID 59 (D): N 117.681 117.681 117.841 -0.160 RESID 59 (D): HA 4.623 4.623 4.438 0.185 RESID 59 (D): CA 56.462 56.462 56.639 -0.177 RESID 59 (D): CB 40.891 40.891 41.201 -0.310 RESID 59 (D): H 8.014 8.014 7.704 0.310 RESID 60 (I): N 119.519 119.519 113.578 5.941 RESID 60 (I): H 8.209 8.209 7.278 0.931 RESID 61 (F): N 115.960 115.960 118.204 -2.244 RESID 61 (F): H 8.532 8.532 8.305 0.227 RESID 62 (Q): N 116.724 116.724 122.682 -5.958 RESID 62 (Q): H 8.752 8.752 8.215 0.537 RESID 63 (W): N 125.611 125.611 127.276 -1.665 RESID 63 (W): H 9.476 9.476 8.947 0.529 RESID 64 (Q): N 127.087 127.087 115.195 11.892 RESID 64 (Q): HA 4.179 4.179 4.204 -0.025 RESID 64 (Q): CA 52.402 52.402 56.141 -3.739 RESID 64 (Q): CB 31.573 31.573 26.654 4.919 RESID 64 (Q): H 7.989 7.989 8.345 -0.356 RESID 65 (P): HA 4.682 4.682 4.563 0.119 RESID 65 (P): CA 62.514 62.514 63.403 -0.889 N HA C CA CB H RESID 3 (I): -18.756 0.107 ----- 2.322 2.312 0.948 RESID 4 (N): -1.364 ----- ----- ----- ----- 0.168 RESID 5 (N): 0.504 0.585 ----- -0.197 2.112 0.503 RESID 6 (L): -3.560 -0.054 ----- 1.333 ----- -0.460 RESID 7 (K): -1.184 -0.191 ----- 2.162 1.818 -0.507 RESID 8 (L): -4.016 0.098 ----- 1.022 2.276 0.223 RESID 9 (I): 1.379 0.159 ----- 0.769 1.421 0.875 RESID 10 (R): -0.796 -0.063 ----- 2.143 -1.016 0.330 RESID 11 (E): -4.101 0.034 ----- 1.433 1.419 -0.283 RESID 12 (K): 2.353 0.169 ----- 1.260 0.412 0.522 RESID 13 (K): 0.471 -0.038 ----- 0.379 -0.270 0.210 RESID 14 (K): -0.836 -0.043 ----- 1.093 -0.734 0.590 RESID 15 (I): -1.468 0.556 ----- 1.136 3.751 -0.780 RESID 16 (S): 1.836 -0.050 ----- -0.775 ----- -0.204 RESID 17 (Q): -5.281 -0.268 ----- 2.957 1.399 0.497 RESID 18 (S): -2.118 ----- ----- ----- ----- 0.267 RESID 19 (E): 2.369 -0.005 ----- 0.690 1.395 0.008 RESID 20 (L): -1.896 0.188 ----- 0.276 ----- 0.055 RESID 21 (A): -1.181 -0.168 ----- 1.181 -0.248 -0.156 RESID 22 (A): -3.949 0.296 ----- 0.814 0.065 0.165 RESID 23 (L): 0.005 0.391 ----- 1.007 ----- -0.423 RESID 24 (L): 0.160 0.368 ----- -0.468 ----- -0.536 RESID 25 (E): 1.851 -0.051 ----- 0.910 -0.038 0.175 RESID 26 (V): -2.766 0.384 ----- -0.105 ----- 0.159 RESID 27 (S): -1.931 0.113 ----- -1.454 -0.791 0.112 RESID 28 (R): -12.040 -0.197 ----- 0.218 -0.202 -0.731 RESID 29 (Q): 0.146 -0.005 ----- 0.855 0.877 0.001 RESID 30 (T): 6.324 0.299 ----- 3.024 -0.629 0.191 RESID 31 (I): -3.417 -0.029 ----- -1.807 -1.027 -0.612 RESID 32 (N): 0.480 -0.200 ----- 2.896 2.361 -0.048 RESID 33 (G): 16.079 ----- ----- ----- ----- 0.457 RESID 34 (I): -1.027 0.455 ----- 0.961 1.286 0.418 RESID 35 (E): 0.944 0.032 ----- 2.088 0.890 0.652 RESID 36 (K): -0.640 0.300 ----- 0.135 0.452 0.489 RESID 37 (N): 3.779 0.322 ----- 1.920 1.204 -0.074 RESID 38 (K): -5.495 0.452 ----- 1.905 0.952 0.999 RESID 39 (Y): -4.018 0.350 ----- -1.302 ----- -0.468 RESID 40 (N): 2.167 ----- ----- ----- 0.659 0.478 RESID 41 (P): ----- -0.674 ----- 0.707 0.232 ----- RESID 42 (S): 10.247 0.288 ----- 0.483 ----- -0.023 RESID 43 (L): -2.229 -0.165 ----- 0.903 ----- 0.606 RESID 44 (Q): -1.632 -0.427 ----- 2.002 0.779 0.325 RESID 45 (L): -1.964 -0.221 ----- -2.004 ----- 0.426 RESID 46 (A): -1.421 0.042 ----- 1.157 2.547 0.161 RESID 47 (L): -2.046 0.335 ----- 0.486 ----- 1.090 RESID 48 (K): 0.674 -0.517 ----- 0.670 0.635 -0.270 RESID 49 (I): -0.272 -0.235 ----- 2.199 ----- 0.071 RESID 50 (A): -2.854 -0.009 ----- 1.078 0.589 -0.153 RESID 51 (Y): -3.288 0.250 ----- 0.641 ----- -0.076 RESID 52 (Y): 2.550 0.200 ----- 2.412 ----- 0.573 RESID 53 (L): -2.135 0.372 ----- -1.455 ----- -0.304 RESID 54 (N): 5.961 0.020 ----- 0.248 1.980 -0.671 RESID 55 (T): 0.163 0.161 ----- 0.493 4.200 0.494 RESID 56 (P): ----- 0.032 ----- 1.014 0.485 ----- RESID 57 (L): ----- -0.072 ----- 2.515 ----- ----- RESID 58 (E): 5.482 0.809 ----- 0.207 ----- 0.668 RESID 59 (D): -0.160 0.185 ----- -0.177 -0.310 0.310 RESID 60 (I): 5.941 ----- ----- ----- ----- 0.931 RESID 61 (F): -2.244 ----- ----- ----- ----- 0.227 RESID 62 (Q): -5.958 ----- ----- ----- ----- 0.537 RESID 63 (W): -1.665 ----- ----- ----- ----- 0.529 RESID 64 (Q): 11.892 -0.025 ----- -3.739 4.919 -0.356 RESID 65 (P): ----- 0.119 ----- -0.889 ----- ----- DATA CS_STAT_INFO N RMS: 4.921 ppm Count: 60 Average Difference: 0.409 +/- 4.945 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 55 Average Difference: -0.087 +/- 0.277 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: 1.507 ppm Count: 55 Average Difference: -0.722 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.700 ppm Count: 39 Average Difference: -1.020 +/- 1.378 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 60 Average Difference: -0.176 +/- 0.474 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 122.266 0.936 RESID 2 (I): CB 40.032 40.032 39.862 0.170 RESID 2 (I): H 9.148 9.148 7.600 1.548 RESID 3 (I): N 108.681 108.681 126.074 -17.393 RESID 3 (I): HA 4.430 4.430 4.126 0.304 RESID 3 (I): CA 60.911 60.911 59.966 0.945 RESID 3 (I): CB 39.555 39.555 36.785 2.770 RESID 3 (I): H 9.416 9.416 10.052 -0.636 RESID 4 (N): N 123.966 123.966 123.131 0.835 RESID 4 (N): H 9.081 9.081 8.747 0.334 RESID 5 (N): N 120.745 120.745 117.089 3.656 RESID 5 (N): HA 5.429 5.429 4.573 0.856 RESID 5 (N): CA 52.356 52.356 52.408 -0.052 RESID 5 (N): CB 40.713 40.713 36.984 3.729 RESID 5 (N): H 9.369 9.369 8.373 0.996 RESID 6 (L): N 120.594 120.594 121.620 -1.026 RESID 6 (L): HA 3.766 3.766 3.856 -0.090 RESID 6 (L): CA 60.599 60.599 57.898 2.701 RESID 6 (L): H 8.538 8.538 7.702 0.836 RESID 7 (K): N 118.177 118.177 118.555 -0.378 RESID 7 (K): HA 3.908 3.908 4.102 -0.194 RESID 7 (K): CA 61.306 61.306 59.181 2.125 RESID 7 (K): CB 33.203 33.203 31.289 1.914 RESID 7 (K): H 8.940 8.940 7.549 1.391 RESID 8 (L): N 116.356 116.356 120.944 -4.588 RESID 8 (L): HA 4.172 4.172 4.065 0.107 RESID 8 (L): CA 58.290 58.290 57.462 0.828 RESID 8 (L): CB 42.928 42.928 40.627 2.301 RESID 8 (L): H 7.687 7.687 7.237 0.450 RESID 9 (I): N 119.134 119.134 119.042 0.092 RESID 9 (I): HA 3.813 3.813 3.677 0.136 RESID 9 (I): CA 63.858 63.858 62.989 0.869 RESID 9 (I): CB 37.830 37.830 36.077 1.753 RESID 9 (I): H 8.225 8.225 7.945 0.280 RESID 10 (R): N 120.162 120.162 121.231 -1.069 RESID 10 (R): HA 3.879 3.879 3.857 0.022 RESID 10 (R): CA 61.668 61.668 59.767 1.901 RESID 10 (R): CB 29.399 29.399 30.380 -0.980 RESID 10 (R): H 9.259 9.259 8.700 0.559 RESID 11 (E): N 115.878 115.878 119.719 -3.841 RESID 11 (E): HA 4.172 4.172 4.054 0.118 RESID 11 (E): CA 60.286 60.286 59.371 0.915 RESID 11 (E): CB 29.814 29.814 28.663 1.151 RESID 11 (E): H 8.703 8.703 9.066 -0.363 RESID 12 (K): N 122.935 122.935 121.069 1.866 RESID 12 (K): HA 4.206 4.206 3.978 0.228 RESID 12 (K): CA 60.275 60.275 59.161 1.113 RESID 12 (K): CB 32.898 32.898 32.451 0.447 RESID 12 (K): H 8.256 8.256 8.361 -0.105 RESID 13 (K): N 116.350 116.350 115.366 0.984 RESID 13 (K): HA 4.296 4.296 4.280 0.016 RESID 13 (K): CA 55.931 55.931 55.953 -0.022 RESID 13 (K): CB 32.449 32.449 33.023 -0.574 RESID 13 (K): H 7.813 7.813 7.555 0.258 RESID 14 (K): N 115.317 115.317 115.985 -0.668 RESID 14 (K): HA 3.963 3.963 3.949 0.014 RESID 14 (K): CA 57.788 57.788 56.675 1.113 RESID 14 (K): CB 29.048 29.048 29.935 -0.887 RESID 14 (K): H 8.068 8.068 7.808 0.260 RESID 15 (I): N 118.373 118.373 120.137 -1.764 RESID 15 (I): HA 4.612 4.612 4.058 0.554 RESID 15 (I): CA 60.058 60.058 58.445 1.613 RESID 15 (I): CB 41.796 41.796 37.821 3.975 RESID 15 (I): H 7.573 7.573 8.529 -0.956 RESID 16 (S): N 125.057 125.057 122.890 2.167 RESID 16 (S): HA 4.566 4.566 4.470 0.096 RESID 16 (S): CA 57.781 57.781 58.687 -0.906 RESID 16 (S): H 9.457 9.457 8.091 1.366 RESID 17 (Q): N 120.197 120.197 125.367 -5.170 RESID 17 (Q): HA 3.778 3.778 4.009 -0.231 RESID 17 (Q): CA 62.662 62.662 59.237 3.425 RESID 17 (Q): CB 29.661 29.661 27.797 1.863 RESID 17 (Q): H 9.544 9.544 8.999 0.545 RESID 18 (S): N 112.998 112.998 115.726 -2.728 RESID 18 (S): H 8.985 8.985 8.739 0.246 RESID 19 (E): N 124.112 124.112 121.505 2.607 RESID 19 (E): HA 4.106 4.106 4.118 -0.012 RESID 19 (E): CA 59.513 59.513 58.774 0.739 RESID 19 (E): CB 30.439 30.439 28.976 1.463 RESID 19 (E): H 8.349 8.349 8.405 -0.056 RESID 20 (L): N 119.955 119.955 121.502 -1.547 RESID 20 (L): HA 4.126 4.126 3.994 0.132 RESID 20 (L): CA 58.392 58.392 57.751 0.641 RESID 20 (L): H 8.321 8.321 8.073 0.248 RESID 21 (A): N 119.830 119.830 120.789 -0.959 RESID 21 (A): HA 3.709 3.709 3.889 -0.180 RESID 21 (A): CA 56.272 56.272 54.990 1.282 RESID 21 (A): CB 17.735 17.735 18.102 -0.367 RESID 21 (A): H 8.595 8.595 8.743 -0.148 RESID 22 (A): N 117.258 117.258 121.081 -3.823 RESID 22 (A): HA 4.263 4.263 3.954 0.309 RESID 22 (A): CA 55.509 55.509 54.744 0.765 RESID 22 (A): CB 18.530 18.530 18.430 0.100 RESID 22 (A): H 7.818 7.818 7.498 0.320 RESID 23 (L): N 118.586 118.586 117.851 0.735 RESID 23 (L): HA 3.960 3.960 3.623 0.337 RESID 23 (L): CA 58.000 58.000 57.030 0.970 RESID 23 (L): H 7.537 7.537 7.468 0.069 RESID 24 (L): N 114.488 114.488 114.070 0.418 RESID 24 (L): HA 4.263 4.263 4.017 0.246 RESID 24 (L): CA 55.694 55.694 56.188 -0.494 RESID 24 (L): H 7.448 7.448 7.438 0.010 RESID 25 (E): N 114.895 114.895 113.477 1.418 RESID 25 (E): HA 3.965 3.965 3.961 0.004 RESID 25 (E): CA 58.048 58.048 57.165 0.883 RESID 25 (E): CB 27.893 27.893 27.824 0.069 RESID 25 (E): H 8.028 8.028 7.898 0.130 RESID 26 (V): N 109.697 109.697 113.062 -3.365 RESID 26 (V): HA 4.873 4.873 4.517 0.356 RESID 26 (V): CA 59.181 59.181 59.309 -0.127 RESID 26 (V): H 7.990 7.990 7.679 0.311 RESID 27 (S): N 114.369 114.369 116.583 -2.214 RESID 27 (S): HA 4.643 4.643 4.486 0.157 RESID 27 (S): CA 57.345 57.345 58.472 -1.127 RESID 27 (S): CB 63.110 63.110 64.065 -0.955 RESID 27 (S): H 8.633 8.633 8.459 0.174 RESID 28 (R): N 115.276 115.276 125.798 -10.522 RESID 28 (R): HA 3.728 3.728 3.917 -0.189 RESID 28 (R): CA 60.758 60.758 60.351 0.407 RESID 28 (R): CB 29.950 29.950 29.983 -0.033 RESID 28 (R): H 8.236 8.236 8.934 -0.698 RESID 29 (Q): N 117.309 117.309 116.000 1.309 RESID 29 (Q): HA 4.153 4.153 4.212 -0.059 RESID 29 (Q): CA 60.013 60.013 59.058 0.955 RESID 29 (Q): CB 28.468 28.468 27.556 0.912 RESID 29 (Q): H 8.835 8.835 8.895 -0.060 RESID 30 (T): N 119.984 119.984 114.877 5.107 RESID 30 (T): HA 4.418 4.418 4.080 0.338 RESID 30 (T): CA 68.600 68.600 65.493 3.107 RESID 30 (T): CB 67.556 67.556 68.458 -0.902 RESID 30 (T): H 8.136 8.136 7.403 0.733 RESID 31 (I): N 118.828 118.828 122.050 -3.222 RESID 31 (I): HA 3.785 3.785 3.730 0.055 RESID 31 (I): CA 61.929 61.929 63.375 -1.446 RESID 31 (I): CB 35.977 35.977 37.013 -1.036 RESID 31 (I): H 7.162 7.162 7.554 -0.392 RESID 32 (N): N 118.028 118.028 117.254 0.774 RESID 32 (N): HA 4.330 4.330 4.693 -0.363 RESID 32 (N): CA 58.195 58.195 55.237 2.958 RESID 32 (N): CB 40.145 40.145 37.421 2.724 RESID 32 (N): H 8.668 8.668 9.043 -0.375 RESID 33 (G): N 124.941 124.941 109.352 15.589 RESID 33 (G): H 8.656 8.656 7.703 0.953 RESID 34 (I): N 122.198 122.198 122.951 -0.753 RESID 34 (I): HA 4.284 4.284 3.615 0.669 RESID 34 (I): CA 65.540 65.540 64.894 0.646 RESID 34 (I): CB 39.186 39.186 37.957 1.229 RESID 34 (I): H 8.205 8.205 7.561 0.644 RESID 35 (E): N 120.651 120.651 117.413 3.238 RESID 35 (E): HA 4.213 4.213 4.291 -0.078 RESID 35 (E): CA 60.592 60.592 58.173 2.419 RESID 35 (E): CB 29.752 29.752 29.352 0.400 RESID 35 (E): H 8.592 8.592 7.708 0.884 RESID 36 (K): N 115.995 115.995 118.853 -2.858 RESID 36 (K): HA 4.502 4.502 4.089 0.413 RESID 36 (K): CA 56.284 56.284 58.356 -2.072 RESID 36 (K): CB 32.839 32.839 33.133 -0.294 RESID 36 (K): H 8.111 8.111 7.677 0.434 RESID 37 (N): N 114.563 114.563 108.154 6.409 RESID 37 (N): HA 4.748 4.748 4.893 -0.145 RESID 37 (N): CA 55.688 55.688 53.328 2.360 RESID 37 (N): CB 37.804 37.804 39.253 -1.449 RESID 37 (N): H 8.223 8.223 8.286 -0.063 RESID 38 (K): N 115.051 115.051 122.047 -6.996 RESID 38 (K): HA 4.421 4.421 4.225 0.196 RESID 38 (K): CA 56.996 56.996 56.905 0.091 RESID 38 (K): CB 34.136 34.136 33.181 0.955 RESID 38 (K): H 8.734 8.734 8.213 0.521 RESID 39 (Y): N 116.976 116.976 117.380 -0.404 RESID 39 (Y): HA 4.609 4.609 4.349 0.260 RESID 39 (Y): CA 56.377 56.377 56.718 -0.341 RESID 39 (Y): H 7.089 7.089 8.565 -1.476 RESID 40 (N): N 123.607 123.607 118.153 5.454 RESID 40 (N): CB 39.376 39.376 38.335 1.041 RESID 40 (N): H 8.862 8.862 8.396 0.466 RESID 41 (P): HA 3.789 3.789 4.486 -0.697 RESID 41 (P): CA 63.470 63.470 62.572 0.898 RESID 41 (P): CB 32.461 32.461 32.162 0.299 RESID 42 (S): N 125.650 125.650 115.124 10.526 RESID 42 (S): HA 4.556 4.556 4.291 0.265 RESID 42 (S): CA 58.198 58.198 58.600 -0.402 RESID 42 (S): H 8.056 8.056 8.424 -0.368 RESID 43 (L): N 120.689 120.689 125.057 -4.368 RESID 43 (L): HA 3.913 3.913 3.952 -0.039 RESID 43 (L): CA 59.245 59.245 58.723 0.522 RESID 43 (L): H 9.296 9.296 8.745 0.551 RESID 44 (Q): N 115.960 115.960 119.982 -4.022 RESID 44 (Q): HA 3.697 3.697 4.130 -0.433 RESID 44 (Q): CA 60.872 60.872 58.916 1.956 RESID 44 (Q): CB 29.150 29.150 28.544 0.606 RESID 44 (Q): H 8.915 8.915 8.518 0.397 RESID 45 (L): N 119.431 119.431 120.201 -0.770 RESID 45 (L): HA 3.892 3.892 4.123 -0.231 RESID 45 (L): CA 55.524 55.524 57.919 -2.395 RESID 45 (L): H 8.093 8.093 8.037 0.056 RESID 46 (A): N 120.497 120.497 122.475 -1.978 RESID 46 (A): HA 4.034 4.034 4.227 -0.193 RESID 46 (A): CA 56.501 56.501 55.458 1.043 RESID 46 (A): CB 20.653 20.653 18.402 2.251 RESID 46 (A): H 8.512 8.512 8.676 -0.164 RESID 47 (L): N 116.461 116.461 119.111 -2.650 RESID 47 (L): HA 4.214 4.214 3.885 0.329 RESID 47 (L): CA 58.401 58.401 58.326 0.075 RESID 47 (L): H 8.675 8.675 9.012 -0.337 RESID 48 (K): N 120.970 120.970 119.877 1.093 RESID 48 (K): HA 3.580 3.580 4.198 -0.618 RESID 48 (K): CA 60.727 60.727 60.237 0.490 RESID 48 (K): CB 33.168 33.168 32.532 0.636 RESID 48 (K): H 8.053 8.053 8.536 -0.483 RESID 49 (I): N 120.407 120.407 120.503 -0.096 RESID 49 (I): HA 3.598 3.598 3.745 -0.147 RESID 49 (I): CA 68.102 68.102 65.501 2.601 RESID 49 (I): H 8.783 8.783 8.423 0.360 RESID 50 (A): N 120.445 120.445 123.642 -3.197 RESID 50 (A): HA 4.070 4.070 4.206 -0.136 RESID 50 (A): CA 56.400 56.400 55.095 1.305 RESID 50 (A): CB 18.905 18.905 18.342 0.563 RESID 50 (A): H 8.182 8.182 8.782 -0.600 RESID 51 (Y): N 117.070 117.070 120.243 -3.173 RESID 51 (Y): HA 4.353 4.353 4.049 0.304 RESID 51 (Y): CA 62.353 62.353 62.170 0.182 RESID 51 (Y): H 8.170 8.170 8.546 -0.376 RESID 52 (Y): N 118.548 118.548 116.000 2.548 RESID 52 (Y): HA 4.304 4.304 4.287 0.017 RESID 52 (Y): CA 63.808 63.808 61.689 2.119 RESID 52 (Y): H 9.079 9.079 8.520 0.559 RESID 53 (L): N 115.427 115.427 117.527 -2.100 RESID 53 (L): HA 4.536 4.536 4.177 0.359 RESID 53 (L): CA 55.044 55.044 56.284 -1.240 RESID 53 (L): H 8.417 8.417 8.439 -0.022 RESID 54 (N): N 122.105 122.105 115.786 6.319 RESID 54 (N): HA 4.449 4.449 4.416 0.033 RESID 54 (N): CA 54.691 54.691 54.347 0.344 RESID 54 (N): CB 38.631 38.631 36.185 2.446 RESID 54 (N): H 8.090 8.090 8.066 0.024 RESID 55 (T): N 114.929 114.929 115.060 -0.131 RESID 55 (T): HA 4.933 4.933 4.722 0.211 RESID 55 (T): CA 60.962 60.962 60.091 0.871 RESID 55 (T): CB 75.743 75.743 71.930 3.813 RESID 55 (T): H 8.255 8.255 8.427 -0.172 RESID 56 (P): HA 4.596 4.596 4.452 0.144 RESID 56 (P): CA 63.604 63.604 62.751 0.853 RESID 56 (P): CB 32.919 32.919 32.265 0.654 RESID 57 (L): HA 4.070 4.070 3.950 0.120 RESID 57 (L): CA 60.622 60.622 58.168 2.454 RESID 58 (E): N 123.143 123.143 118.555 4.588 RESID 58 (E): HA 4.874 4.874 3.663 1.211 RESID 58 (E): CA 59.499 59.499 59.215 0.284 RESID 58 (E): H 9.365 9.365 8.560 0.805 RESID 59 (D): N 117.681 117.681 117.432 0.249 RESID 59 (D): HA 4.623 4.623 4.324 0.299 RESID 59 (D): CA 56.462 56.462 57.304 -0.842 RESID 59 (D): CB 40.891 40.891 41.092 -0.201 RESID 59 (D): H 8.014 8.014 7.547 0.467 RESID 60 (I): N 119.519 119.519 114.414 5.105 RESID 60 (I): H 8.209 8.209 7.171 1.038 RESID 61 (F): N 115.960 115.960 119.742 -3.782 RESID 61 (F): H 8.532 8.532 7.931 0.601 RESID 62 (Q): N 116.724 116.724 119.192 -2.468 RESID 62 (Q): H 8.752 8.752 8.093 0.659 RESID 63 (W): N 125.611 125.611 121.195 4.416 RESID 63 (W): H 9.476 9.476 8.390 1.086 RESID 64 (Q): N 127.087 127.087 118.557 8.530 RESID 64 (Q): HA 4.179 4.179 4.274 -0.095 RESID 64 (Q): CA 52.402 52.402 55.275 -2.873 RESID 64 (Q): CB 31.573 31.573 28.201 3.372 RESID 64 (Q): H 7.989 7.989 8.173 -0.184 RESID 65 (P): HA 4.682 4.682 4.272 0.410 RESID 65 (P): CA 62.514 62.514 64.271 -1.757 N HA C CA CB H RESID 3 (I): -17.393 0.304 ----- 0.945 2.770 -0.636 RESID 4 (N): 0.835 ----- ----- ----- ----- 0.334 RESID 5 (N): 3.656 0.856 ----- -0.052 3.729 0.996 RESID 6 (L): -1.026 -0.090 ----- 2.701 ----- 0.836 RESID 7 (K): -0.378 -0.194 ----- 2.125 1.914 1.391 RESID 8 (L): -4.588 0.107 ----- 0.828 2.301 0.450 RESID 9 (I): 0.092 0.136 ----- 0.869 1.753 0.280 RESID 10 (R): -1.069 0.022 ----- 1.901 -0.980 0.559 RESID 11 (E): -3.841 0.118 ----- 0.915 1.151 -0.363 RESID 12 (K): 1.866 0.228 ----- 1.113 0.447 -0.105 RESID 13 (K): 0.984 0.016 ----- -0.022 -0.574 0.258 RESID 14 (K): -0.668 0.014 ----- 1.113 -0.887 0.260 RESID 15 (I): -1.764 0.554 ----- 1.613 3.975 -0.956 RESID 16 (S): 2.167 0.096 ----- -0.906 ----- 1.366 RESID 17 (Q): -5.170 -0.231 ----- 3.425 1.863 0.545 RESID 18 (S): -2.728 ----- ----- ----- ----- 0.246 RESID 19 (E): 2.607 -0.012 ----- 0.739 1.463 -0.056 RESID 20 (L): -1.547 0.132 ----- 0.641 ----- 0.248 RESID 21 (A): -0.959 -0.180 ----- 1.282 -0.367 -0.148 RESID 22 (A): -3.823 0.309 ----- 0.765 0.100 0.320 RESID 23 (L): 0.735 0.337 ----- 0.970 ----- 0.069 RESID 24 (L): 0.418 0.246 ----- -0.494 ----- 0.010 RESID 25 (E): 1.418 0.004 ----- 0.883 0.069 0.130 RESID 26 (V): -3.365 0.356 ----- -0.127 ----- 0.311 RESID 27 (S): -2.214 0.157 ----- -1.127 -0.955 0.174 RESID 28 (R): -10.522 -0.189 ----- 0.407 -0.033 -0.698 RESID 29 (Q): 1.309 -0.059 ----- 0.955 0.912 -0.060 RESID 30 (T): 5.107 0.338 ----- 3.107 -0.902 0.733 RESID 31 (I): -3.222 0.055 ----- -1.446 -1.036 -0.392 RESID 32 (N): 0.774 -0.363 ----- 2.958 2.724 -0.375 RESID 33 (G): 15.589 ----- ----- ----- ----- 0.953 RESID 34 (I): -0.753 0.669 ----- 0.646 1.229 0.644 RESID 35 (E): 3.238 -0.078 ----- 2.419 0.400 0.884 RESID 36 (K): -2.858 0.413 ----- -2.072 -0.294 0.434 RESID 37 (N): 6.409 -0.145 ----- 2.360 -1.449 -0.063 RESID 38 (K): -6.996 0.196 ----- 0.091 0.955 0.521 RESID 39 (Y): -0.404 0.260 ----- -0.341 ----- -1.476 RESID 40 (N): 5.454 ----- ----- ----- 1.041 0.466 RESID 41 (P): ----- -0.697 ----- 0.898 0.299 ----- RESID 42 (S): 10.526 0.265 ----- -0.402 ----- -0.368 RESID 43 (L): -4.368 -0.039 ----- 0.522 ----- 0.551 RESID 44 (Q): -4.022 -0.433 ----- 1.956 0.606 0.397 RESID 45 (L): -0.770 -0.231 ----- -2.395 ----- 0.056 RESID 46 (A): -1.978 -0.193 ----- 1.043 2.251 -0.164 RESID 47 (L): -2.650 0.329 ----- 0.075 ----- -0.337 RESID 48 (K): 1.093 -0.618 ----- 0.490 0.636 -0.483 RESID 49 (I): -0.096 -0.147 ----- 2.601 ----- 0.360 RESID 50 (A): -3.197 -0.136 ----- 1.305 0.563 -0.600 RESID 51 (Y): -3.173 0.304 ----- 0.182 ----- -0.376 RESID 52 (Y): 2.548 0.017 ----- 2.119 ----- 0.559 RESID 53 (L): -2.100 0.359 ----- -1.240 ----- -0.022 RESID 54 (N): 6.319 0.033 ----- 0.344 2.446 0.024 RESID 55 (T): -0.131 0.211 ----- 0.871 3.813 -0.172 RESID 56 (P): ----- 0.144 ----- 0.853 0.654 ----- RESID 57 (L): ----- 0.120 ----- 2.454 ----- ----- RESID 58 (E): 4.588 1.211 ----- 0.284 ----- 0.805 RESID 59 (D): 0.249 0.299 ----- -0.842 -0.201 0.467 RESID 60 (I): 5.105 ----- ----- ----- ----- 1.038 RESID 61 (F): -3.782 ----- ----- ----- ----- 0.601 RESID 62 (Q): -2.468 ----- ----- ----- ----- 0.659 RESID 63 (W): 4.416 ----- ----- ----- ----- 1.086 RESID 64 (Q): 8.530 -0.095 ----- -2.873 3.372 -0.184 RESID 65 (P): ----- 0.410 ----- -1.757 ----- ----- DATA CS_STAT_INFO N RMS: 4.774 ppm Count: 60 Average Difference: 0.118 +/- 4.813 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 55 Average Difference: -0.100 +/- 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: 1.519 ppm Count: 55 Average Difference: -0.649 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 1.712 ppm Count: 39 Average Difference: -0.921 +/- 1.462 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 60 Average Difference: -0.226 +/- 0.582 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 122.128 1.074 RESID 2 (I): CB 40.032 40.032 37.715 2.317 RESID 2 (I): H 9.148 9.148 7.722 1.426 RESID 3 (I): N 108.681 108.681 127.555 -18.874 RESID 3 (I): HA 4.430 4.430 4.258 0.172 RESID 3 (I): CA 60.911 60.911 58.472 2.439 RESID 3 (I): CB 39.555 39.555 36.194 3.361 RESID 3 (I): H 9.416 9.416 8.475 0.941 RESID 4 (N): N 123.966 123.966 125.685 -1.719 RESID 4 (N): H 9.081 9.081 8.408 0.673 RESID 5 (N): N 120.745 120.745 119.873 0.872 RESID 5 (N): HA 5.429 5.429 4.447 0.982 RESID 5 (N): CA 52.356 52.356 53.474 -1.118 RESID 5 (N): CB 40.713 40.713 37.835 2.878 RESID 5 (N): H 9.369 9.369 7.861 1.508 RESID 6 (L): N 120.594 120.594 122.536 -1.942 RESID 6 (L): HA 3.766 3.766 3.917 -0.151 RESID 6 (L): CA 60.599 60.599 58.261 2.338 RESID 6 (L): H 8.538 8.538 7.702 0.836 RESID 7 (K): N 118.177 118.177 117.571 0.606 RESID 7 (K): HA 3.908 3.908 4.081 -0.173 RESID 7 (K): CA 61.306 61.306 59.091 2.215 RESID 7 (K): CB 33.203 33.203 31.348 1.855 RESID 7 (K): H 8.940 8.940 7.427 1.513 RESID 8 (L): N 116.356 116.356 120.403 -4.047 RESID 8 (L): HA 4.172 4.172 4.139 0.033 RESID 8 (L): CA 58.290 58.290 56.705 1.585 RESID 8 (L): CB 42.928 42.928 40.943 1.985 RESID 8 (L): H 7.687 7.687 7.769 -0.082 RESID 9 (I): N 119.134 119.134 118.899 0.235 RESID 9 (I): HA 3.813 3.813 3.504 0.309 RESID 9 (I): CA 63.858 63.858 65.753 -1.895 RESID 9 (I): CB 37.830 37.830 37.691 0.139 RESID 9 (I): H 8.225 8.225 8.278 -0.053 RESID 10 (R): N 120.162 120.162 120.818 -0.656 RESID 10 (R): HA 3.879 3.879 3.955 -0.076 RESID 10 (R): CA 61.668 61.668 59.456 2.212 RESID 10 (R): CB 29.399 29.399 30.171 -0.772 RESID 10 (R): H 9.259 9.259 8.835 0.424 RESID 11 (E): N 115.878 115.878 118.326 -2.448 RESID 11 (E): HA 4.172 4.172 4.283 -0.111 RESID 11 (E): CA 60.286 60.286 58.619 1.667 RESID 11 (E): CB 29.814 29.814 28.745 1.069 RESID 11 (E): H 8.703 8.703 8.784 -0.081 RESID 12 (K): N 122.935 122.935 122.331 0.604 RESID 12 (K): HA 4.206 4.206 3.970 0.236 RESID 12 (K): CA 60.275 60.275 59.319 0.956 RESID 12 (K): CB 32.898 32.898 32.564 0.334 RESID 12 (K): H 8.256 8.256 8.241 0.015 RESID 13 (K): N 116.350 116.350 115.705 0.645 RESID 13 (K): HA 4.296 4.296 4.341 -0.045 RESID 13 (K): CA 55.931 55.931 55.923 0.008 RESID 13 (K): CB 32.449 32.449 32.666 -0.217 RESID 13 (K): H 7.813 7.813 7.514 0.299 RESID 14 (K): N 115.317 115.317 116.499 -1.182 RESID 14 (K): HA 3.963 3.963 4.012 -0.049 RESID 14 (K): CA 57.788 57.788 56.625 1.163 RESID 14 (K): CB 29.048 29.048 30.029 -0.981 RESID 14 (K): H 8.068 8.068 7.991 0.077 RESID 15 (I): N 118.373 118.373 120.424 -2.051 RESID 15 (I): HA 4.612 4.612 4.135 0.477 RESID 15 (I): CA 60.058 60.058 59.616 0.442 RESID 15 (I): CB 41.796 41.796 38.796 3.000 RESID 15 (I): H 7.573 7.573 8.704 -1.131 RESID 16 (S): N 125.057 125.057 123.258 1.799 RESID 16 (S): HA 4.566 4.566 4.572 -0.006 RESID 16 (S): CA 57.781 57.781 58.191 -0.410 RESID 16 (S): H 9.457 9.457 8.838 0.619 RESID 17 (Q): N 120.197 120.197 123.165 -2.968 RESID 17 (Q): HA 3.778 3.778 4.028 -0.250 RESID 17 (Q): CA 62.662 62.662 59.774 2.888 RESID 17 (Q): CB 29.661 29.661 28.085 1.576 RESID 17 (Q): H 9.544 9.544 9.017 0.527 RESID 18 (S): N 112.998 112.998 115.043 -2.045 RESID 18 (S): H 8.985 8.985 8.733 0.252 RESID 19 (E): N 124.112 124.112 120.888 3.224 RESID 19 (E): HA 4.106 4.106 4.084 0.022 RESID 19 (E): CA 59.513 59.513 58.746 0.767 RESID 19 (E): CB 30.439 30.439 29.035 1.404 RESID 19 (E): H 8.349 8.349 8.428 -0.079 RESID 20 (L): N 119.955 119.955 122.262 -2.307 RESID 20 (L): HA 4.126 4.126 3.790 0.336 RESID 20 (L): CA 58.392 58.392 57.778 0.614 RESID 20 (L): H 8.321 8.321 7.709 0.612 RESID 21 (A): N 119.830 119.830 120.887 -1.057 RESID 21 (A): HA 3.709 3.709 3.881 -0.172 RESID 21 (A): CA 56.272 56.272 55.041 1.231 RESID 21 (A): CB 17.735 17.735 18.024 -0.289 RESID 21 (A): H 8.595 8.595 8.765 -0.170 RESID 22 (A): N 117.258 117.258 121.339 -4.081 RESID 22 (A): HA 4.263 4.263 4.020 0.243 RESID 22 (A): CA 55.509 55.509 54.789 0.720 RESID 22 (A): CB 18.530 18.530 18.243 0.287 RESID 22 (A): H 7.818 7.818 7.446 0.372 RESID 23 (L): N 118.586 118.586 118.229 0.357 RESID 23 (L): HA 3.960 3.960 3.858 0.102 RESID 23 (L): CA 58.000 58.000 57.117 0.883 RESID 23 (L): H 7.537 7.537 7.460 0.077 RESID 24 (L): N 114.488 114.488 114.972 -0.484 RESID 24 (L): HA 4.263 4.263 4.156 0.107 RESID 24 (L): CA 55.694 55.694 56.096 -0.402 RESID 24 (L): H 7.448 7.448 7.969 -0.521 RESID 25 (E): N 114.895 114.895 112.516 2.379 RESID 25 (E): HA 3.965 3.965 3.990 -0.025 RESID 25 (E): CA 58.048 58.048 57.270 0.778 RESID 25 (E): CB 27.893 27.893 27.685 0.208 RESID 25 (E): H 8.028 8.028 8.086 -0.058 RESID 26 (V): N 109.697 109.697 113.232 -3.535 RESID 26 (V): HA 4.873 4.873 4.496 0.377 RESID 26 (V): CA 59.181 59.181 59.394 -0.213 RESID 26 (V): H 7.990 7.990 7.705 0.285 RESID 27 (S): N 114.369 114.369 116.491 -2.122 RESID 27 (S): HA 4.643 4.643 4.464 0.179 RESID 27 (S): CA 57.345 57.345 58.955 -1.610 RESID 27 (S): CB 63.110 63.110 64.008 -0.898 RESID 27 (S): H 8.633 8.633 8.444 0.189 RESID 28 (R): N 115.276 115.276 126.837 -11.561 RESID 28 (R): HA 3.728 3.728 3.926 -0.198 RESID 28 (R): CA 60.758 60.758 60.073 0.685 RESID 28 (R): CB 29.950 29.950 30.097 -0.147 RESID 28 (R): H 8.236 8.236 8.896 -0.660 RESID 29 (Q): N 117.309 117.309 115.711 1.598 RESID 29 (Q): HA 4.153 4.153 4.091 0.062 RESID 29 (Q): CA 60.013 60.013 58.736 1.277 RESID 29 (Q): CB 28.468 28.468 27.797 0.671 RESID 29 (Q): H 8.835 8.835 8.850 -0.015 RESID 30 (T): N 119.984 119.984 116.383 3.601 RESID 30 (T): HA 4.418 4.418 4.064 0.354 RESID 30 (T): CA 68.600 68.600 65.382 3.218 RESID 30 (T): CB 67.556 67.556 68.382 -0.826 RESID 30 (T): H 8.136 8.136 7.374 0.762 RESID 31 (I): N 118.828 118.828 121.947 -3.119 RESID 31 (I): HA 3.785 3.785 3.788 -0.003 RESID 31 (I): CA 61.929 61.929 63.734 -1.805 RESID 31 (I): CB 35.977 35.977 36.776 -0.799 RESID 31 (I): H 7.162 7.162 7.547 -0.385 RESID 32 (N): N 118.028 118.028 117.893 0.135 RESID 32 (N): HA 4.330 4.330 4.839 -0.509 RESID 32 (N): CA 58.195 58.195 55.883 2.312 RESID 32 (N): CB 40.145 40.145 37.438 2.707 RESID 32 (N): H 8.668 8.668 8.278 0.390 RESID 33 (G): N 124.941 124.941 109.053 15.888 RESID 33 (G): H 8.656 8.656 7.476 1.180 RESID 34 (I): N 122.198 122.198 122.490 -0.292 RESID 34 (I): HA 4.284 4.284 3.722 0.562 RESID 34 (I): CA 65.540 65.540 64.856 0.684 RESID 34 (I): CB 39.186 39.186 38.110 1.076 RESID 34 (I): H 8.205 8.205 8.096 0.109 RESID 35 (E): N 120.651 120.651 117.126 3.525 RESID 35 (E): HA 4.213 4.213 4.217 -0.004 RESID 35 (E): CA 60.592 60.592 58.775 1.817 RESID 35 (E): CB 29.752 29.752 29.314 0.438 RESID 35 (E): H 8.592 8.592 7.994 0.598 RESID 36 (K): N 115.995 115.995 119.705 -3.710 RESID 36 (K): HA 4.502 4.502 4.049 0.453 RESID 36 (K): CA 56.284 56.284 59.332 -3.048 RESID 36 (K): CB 32.839 32.839 32.944 -0.105 RESID 36 (K): H 8.111 8.111 7.503 0.608 RESID 37 (N): N 114.563 114.563 109.702 4.861 RESID 37 (N): HA 4.748 4.748 4.657 0.091 RESID 37 (N): CA 55.688 55.688 53.722 1.966 RESID 37 (N): CB 37.804 37.804 39.089 -1.284 RESID 37 (N): H 8.223 8.223 8.330 -0.107 RESID 38 (K): N 115.051 115.051 122.105 -7.054 RESID 38 (K): HA 4.421 4.421 3.860 0.561 RESID 38 (K): CA 56.996 56.996 56.315 0.681 RESID 38 (K): CB 34.136 34.136 32.914 1.222 RESID 38 (K): H 8.734 8.734 8.092 0.642 RESID 39 (Y): N 116.976 116.976 116.543 0.433 RESID 39 (Y): HA 4.609 4.609 4.354 0.255 RESID 39 (Y): CA 56.377 56.377 58.400 -2.023 RESID 39 (Y): H 7.089 7.089 7.201 -0.112 RESID 40 (N): N 123.607 123.607 121.181 2.426 RESID 40 (N): CB 39.376 39.376 38.367 1.010 RESID 40 (N): H 8.862 8.862 8.482 0.380 RESID 41 (P): HA 3.789 3.789 4.376 -0.587 RESID 41 (P): CA 63.470 63.470 62.366 1.104 RESID 41 (P): CB 32.461 32.461 32.252 0.209 RESID 42 (S): N 125.650 125.650 115.597 10.053 RESID 42 (S): HA 4.556 4.556 4.368 0.188 RESID 42 (S): CA 58.198 58.198 58.029 0.169 RESID 42 (S): H 8.056 8.056 8.175 -0.119 RESID 43 (L): N 120.689 120.689 124.124 -3.435 RESID 43 (L): HA 3.913 3.913 4.109 -0.196 RESID 43 (L): CA 59.245 59.245 58.466 0.779 RESID 43 (L): H 9.296 9.296 8.739 0.557 RESID 44 (Q): N 115.960 115.960 118.141 -2.181 RESID 44 (Q): HA 3.697 3.697 4.101 -0.404 RESID 44 (Q): CA 60.872 60.872 59.377 1.495 RESID 44 (Q): CB 29.150 29.150 28.237 0.913 RESID 44 (Q): H 8.915 8.915 8.714 0.201 RESID 45 (L): N 119.431 119.431 121.069 -1.638 RESID 45 (L): HA 3.892 3.892 4.100 -0.208 RESID 45 (L): CA 55.524 55.524 57.614 -2.090 RESID 45 (L): H 8.093 8.093 7.448 0.645 RESID 46 (A): N 120.497 120.497 122.527 -2.030 RESID 46 (A): HA 4.034 4.034 3.973 0.061 RESID 46 (A): CA 56.501 56.501 55.367 1.135 RESID 46 (A): CB 20.653 20.653 18.286 2.367 RESID 46 (A): H 8.512 8.512 8.802 -0.290 RESID 47 (L): N 116.461 116.461 119.022 -2.561 RESID 47 (L): HA 4.214 4.214 3.513 0.701 RESID 47 (L): CA 58.401 58.401 58.070 0.331 RESID 47 (L): H 8.675 8.675 8.911 -0.236 RESID 48 (K): N 120.970 120.970 120.181 0.789 RESID 48 (K): HA 3.580 3.580 4.188 -0.608 RESID 48 (K): CA 60.727 60.727 59.989 0.739 RESID 48 (K): CB 33.168 33.168 32.373 0.795 RESID 48 (K): H 8.053 8.053 8.154 -0.101 RESID 49 (I): N 120.407 120.407 120.342 0.065 RESID 49 (I): HA 3.598 3.598 3.752 -0.154 RESID 49 (I): CA 68.102 68.102 65.549 2.553 RESID 49 (I): H 8.783 8.783 8.328 0.456 RESID 50 (A): N 120.445 120.445 123.350 -2.905 RESID 50 (A): HA 4.070 4.070 3.997 0.073 RESID 50 (A): CA 56.400 56.400 55.384 1.016 RESID 50 (A): CB 18.905 18.905 18.150 0.755 RESID 50 (A): H 8.182 8.182 8.855 -0.673 RESID 51 (Y): N 117.070 117.070 118.346 -1.276 RESID 51 (Y): HA 4.353 4.353 4.176 0.176 RESID 51 (Y): CA 62.353 62.353 61.432 0.921 RESID 51 (Y): H 8.170 8.170 8.644 -0.474 RESID 52 (Y): N 118.548 118.548 118.333 0.215 RESID 52 (Y): HA 4.304 4.304 4.230 0.074 RESID 52 (Y): CA 63.808 63.808 60.619 3.189 RESID 52 (Y): H 9.079 9.079 7.940 1.139 RESID 53 (L): N 115.427 115.427 117.725 -2.298 RESID 53 (L): HA 4.536 4.536 3.813 0.723 RESID 53 (L): CA 55.044 55.044 57.293 -2.249 RESID 53 (L): H 8.417 8.417 8.603 -0.186 RESID 54 (N): N 122.105 122.105 113.401 8.704 RESID 54 (N): HA 4.449 4.449 4.425 0.024 RESID 54 (N): CA 54.691 54.691 54.014 0.677 RESID 54 (N): CB 38.631 38.631 37.561 1.070 RESID 54 (N): H 8.090 8.090 8.845 -0.755 RESID 55 (T): N 114.929 114.929 116.299 -1.370 RESID 55 (T): HA 4.933 4.933 4.703 0.230 RESID 55 (T): CA 60.962 60.962 60.059 0.903 RESID 55 (T): CB 75.743 75.743 70.777 4.966 RESID 55 (T): H 8.255 8.255 7.558 0.697 RESID 56 (P): HA 4.596 4.596 4.436 0.160 RESID 56 (P): CA 63.604 63.604 62.308 1.296 RESID 56 (P): CB 32.919 32.919 32.384 0.535 RESID 57 (L): HA 4.070 4.070 4.026 0.044 RESID 57 (L): CA 60.622 60.622 58.305 2.317 RESID 58 (E): N 123.143 123.143 117.620 5.523 RESID 58 (E): HA 4.874 4.874 4.052 0.822 RESID 58 (E): CA 59.499 59.499 58.991 0.508 RESID 58 (E): H 9.365 9.365 8.439 0.926 RESID 59 (D): N 117.681 117.681 117.591 0.090 RESID 59 (D): HA 4.623 4.623 4.339 0.284 RESID 59 (D): CA 56.462 56.462 56.621 -0.159 RESID 59 (D): CB 40.891 40.891 40.768 0.123 RESID 59 (D): H 8.014 8.014 7.411 0.603 RESID 60 (I): N 119.519 119.519 118.294 1.225 RESID 60 (I): H 8.209 8.209 7.346 0.863 RESID 61 (F): N 115.960 115.960 113.406 2.554 RESID 61 (F): H 8.532 8.532 8.335 0.197 RESID 62 (Q): N 116.724 116.724 119.111 -2.387 RESID 62 (Q): H 8.752 8.752 8.173 0.579 RESID 63 (W): N 125.611 125.611 120.405 5.206 RESID 63 (W): H 9.476 9.476 7.884 1.592 RESID 64 (Q): N 127.087 127.087 112.792 14.295 RESID 64 (Q): HA 4.179 4.179 4.072 0.107 RESID 64 (Q): CA 52.402 52.402 57.116 -4.714 RESID 64 (Q): CB 31.573 31.573 26.005 5.568 RESID 64 (Q): H 7.989 7.989 8.407 -0.418 RESID 65 (P): HA 4.682 4.682 4.462 0.220 RESID 65 (P): CA 62.514 62.514 63.562 -1.048 N HA C CA CB H RESID 3 (I): -18.874 0.172 ----- 2.439 3.361 0.941 RESID 4 (N): -1.719 ----- ----- ----- ----- 0.673 RESID 5 (N): 0.872 0.982 ----- -1.118 2.878 1.508 RESID 6 (L): -1.942 -0.151 ----- 2.338 ----- 0.836 RESID 7 (K): 0.606 -0.173 ----- 2.215 1.855 1.513 RESID 8 (L): -4.047 0.033 ----- 1.585 1.985 -0.082 RESID 9 (I): 0.235 0.309 ----- -1.895 0.139 -0.053 RESID 10 (R): -0.656 -0.076 ----- 2.212 -0.772 0.424 RESID 11 (E): -2.448 -0.111 ----- 1.667 1.069 -0.081 RESID 12 (K): 0.604 0.236 ----- 0.956 0.334 0.015 RESID 13 (K): 0.645 -0.045 ----- 0.008 -0.217 0.299 RESID 14 (K): -1.182 -0.049 ----- 1.163 -0.981 0.077 RESID 15 (I): -2.051 0.477 ----- 0.442 3.000 -1.131 RESID 16 (S): 1.799 -0.006 ----- -0.410 ----- 0.619 RESID 17 (Q): -2.968 -0.250 ----- 2.888 1.576 0.527 RESID 18 (S): -2.045 ----- ----- ----- ----- 0.252 RESID 19 (E): 3.224 0.022 ----- 0.767 1.404 -0.079 RESID 20 (L): -2.307 0.336 ----- 0.614 ----- 0.612 RESID 21 (A): -1.057 -0.172 ----- 1.231 -0.289 -0.170 RESID 22 (A): -4.081 0.243 ----- 0.720 0.287 0.372 RESID 23 (L): 0.357 0.102 ----- 0.883 ----- 0.077 RESID 24 (L): -0.484 0.107 ----- -0.402 ----- -0.521 RESID 25 (E): 2.379 -0.025 ----- 0.778 0.208 -0.058 RESID 26 (V): -3.535 0.377 ----- -0.213 ----- 0.285 RESID 27 (S): -2.122 0.179 ----- -1.610 -0.898 0.189 RESID 28 (R): -11.561 -0.198 ----- 0.685 -0.147 -0.660 RESID 29 (Q): 1.598 0.062 ----- 1.277 0.671 -0.015 RESID 30 (T): 3.601 0.354 ----- 3.218 -0.826 0.762 RESID 31 (I): -3.119 -0.003 ----- -1.805 -0.799 -0.385 RESID 32 (N): 0.135 -0.509 ----- 2.312 2.707 0.390 RESID 33 (G): 15.888 ----- ----- ----- ----- 1.180 RESID 34 (I): -0.292 0.562 ----- 0.684 1.076 0.109 RESID 35 (E): 3.525 -0.004 ----- 1.817 0.438 0.598 RESID 36 (K): -3.710 0.453 ----- -3.048 -0.105 0.608 RESID 37 (N): 4.861 0.091 ----- 1.966 -1.284 -0.107 RESID 38 (K): -7.054 0.561 ----- 0.681 1.222 0.642 RESID 39 (Y): 0.433 0.255 ----- -2.023 ----- -0.112 RESID 40 (N): 2.426 ----- ----- ----- 1.010 0.380 RESID 41 (P): ----- -0.587 ----- 1.104 0.209 ----- RESID 42 (S): 10.053 0.188 ----- 0.169 ----- -0.119 RESID 43 (L): -3.435 -0.196 ----- 0.779 ----- 0.557 RESID 44 (Q): -2.181 -0.404 ----- 1.495 0.913 0.201 RESID 45 (L): -1.638 -0.208 ----- -2.090 ----- 0.645 RESID 46 (A): -2.030 0.061 ----- 1.135 2.367 -0.290 RESID 47 (L): -2.561 0.701 ----- 0.331 ----- -0.236 RESID 48 (K): 0.789 -0.608 ----- 0.739 0.795 -0.101 RESID 49 (I): 0.065 -0.154 ----- 2.553 ----- 0.456 RESID 50 (A): -2.905 0.073 ----- 1.016 0.755 -0.673 RESID 51 (Y): -1.276 0.176 ----- 0.921 ----- -0.474 RESID 52 (Y): 0.215 0.074 ----- 3.189 ----- 1.139 RESID 53 (L): -2.298 0.723 ----- -2.249 ----- -0.186 RESID 54 (N): 8.704 0.024 ----- 0.677 1.070 -0.755 RESID 55 (T): -1.370 0.230 ----- 0.903 4.966 0.697 RESID 56 (P): ----- 0.160 ----- 1.296 0.535 ----- RESID 57 (L): ----- 0.044 ----- 2.317 ----- ----- RESID 58 (E): 5.523 0.822 ----- 0.508 ----- 0.926 RESID 59 (D): 0.090 0.284 ----- -0.159 0.123 0.603 RESID 60 (I): 1.225 ----- ----- ----- ----- 0.863 RESID 61 (F): 2.554 ----- ----- ----- ----- 0.197 RESID 62 (Q): -2.387 ----- ----- ----- ----- 0.579 RESID 63 (W): 5.206 ----- ----- ----- ----- 1.592 RESID 64 (Q): 14.295 0.107 ----- -4.714 5.568 -0.418 RESID 65 (P): ----- 0.220 ----- -1.048 ----- ----- DATA CS_STAT_INFO N RMS: 4.974 ppm Count: 60 Average Difference: 0.106 +/- 5.015 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 55 Average Difference: -0.107 +/- 0.322 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: 1.695 ppm Count: 55 Average Difference: -0.580 +/- 1.607 ppm DATA CS_STAT_INFO CB RMS: 1.819 ppm Count: 39 Average Difference: -0.988 +/- 1.548 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 60 Average Difference: -0.284 +/- 0.587 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 122.310 0.892 RESID 2 (I): CB 40.032 40.032 40.860 -0.828 RESID 2 (I): H 9.148 9.148 7.709 1.439 RESID 3 (I): N 108.681 108.681 128.315 -19.634 RESID 3 (I): HA 4.430 4.430 4.301 0.129 RESID 3 (I): CA 60.911 60.911 59.369 1.542 RESID 3 (I): CB 39.555 39.555 36.655 2.900 RESID 3 (I): H 9.416 9.416 9.486 -0.070 RESID 4 (N): N 123.966 123.966 123.170 0.796 RESID 4 (N): H 9.081 9.081 8.668 0.413 RESID 5 (N): N 120.745 120.745 117.570 3.175 RESID 5 (N): HA 5.429 5.429 4.531 0.898 RESID 5 (N): CA 52.356 52.356 52.663 -0.307 RESID 5 (N): CB 40.713 40.713 36.828 3.885 RESID 5 (N): H 9.369 9.369 8.136 1.233 RESID 6 (L): N 120.594 120.594 122.246 -1.652 RESID 6 (L): HA 3.766 3.766 3.852 -0.086 RESID 6 (L): CA 60.599 60.599 57.912 2.687 RESID 6 (L): H 8.538 8.538 8.602 -0.064 RESID 7 (K): N 118.177 118.177 118.627 -0.450 RESID 7 (K): HA 3.908 3.908 3.934 -0.026 RESID 7 (K): CA 61.306 61.306 59.374 1.932 RESID 7 (K): CB 33.203 33.203 31.223 1.980 RESID 7 (K): H 8.940 8.940 7.881 1.059 RESID 8 (L): N 116.356 116.356 120.431 -4.075 RESID 8 (L): HA 4.172 4.172 4.058 0.114 RESID 8 (L): CA 58.290 58.290 56.821 1.469 RESID 8 (L): CB 42.928 42.928 40.909 2.019 RESID 8 (L): H 7.687 7.687 7.437 0.250 RESID 9 (I): N 119.134 119.134 118.671 0.463 RESID 9 (I): HA 3.813 3.813 3.501 0.312 RESID 9 (I): CA 63.858 63.858 65.641 -1.782 RESID 9 (I): CB 37.830 37.830 37.626 0.204 RESID 9 (I): H 8.225 8.225 7.391 0.834 RESID 10 (R): N 120.162 120.162 120.578 -0.416 RESID 10 (R): HA 3.879 3.879 3.910 -0.031 RESID 10 (R): CA 61.668 61.668 60.062 1.606 RESID 10 (R): CB 29.399 29.399 30.328 -0.929 RESID 10 (R): H 9.259 9.259 8.856 0.403 RESID 11 (E): N 115.878 115.878 118.245 -2.367 RESID 11 (E): HA 4.172 4.172 4.297 -0.125 RESID 11 (E): CA 60.286 60.286 58.566 1.720 RESID 11 (E): CB 29.814 29.814 29.101 0.713 RESID 11 (E): H 8.703 8.703 8.764 -0.061 RESID 12 (K): N 122.935 122.935 122.848 0.087 RESID 12 (K): HA 4.206 4.206 4.009 0.197 RESID 12 (K): CA 60.275 60.275 59.208 1.067 RESID 12 (K): CB 32.898 32.898 32.532 0.366 RESID 12 (K): H 8.256 8.256 8.379 -0.123 RESID 13 (K): N 116.350 116.350 115.835 0.515 RESID 13 (K): HA 4.296 4.296 4.377 -0.081 RESID 13 (K): CA 55.931 55.931 55.852 0.079 RESID 13 (K): CB 32.449 32.449 32.809 -0.359 RESID 13 (K): H 7.813 7.813 7.613 0.200 RESID 14 (K): N 115.317 115.317 116.092 -0.775 RESID 14 (K): HA 3.963 3.963 3.995 -0.032 RESID 14 (K): CA 57.788 57.788 56.630 1.159 RESID 14 (K): CB 29.048 29.048 29.939 -0.891 RESID 14 (K): H 8.068 8.068 7.976 0.092 RESID 15 (I): N 118.373 118.373 120.359 -1.986 RESID 15 (I): HA 4.612 4.612 3.987 0.625 RESID 15 (I): CA 60.058 60.058 60.117 -0.059 RESID 15 (I): CB 41.796 41.796 38.157 3.639 RESID 15 (I): H 7.573 7.573 8.620 -1.047 RESID 16 (S): N 125.057 125.057 123.414 1.643 RESID 16 (S): HA 4.566 4.566 4.464 0.102 RESID 16 (S): CA 57.781 57.781 58.768 -0.987 RESID 16 (S): H 9.457 9.457 8.402 1.055 RESID 17 (Q): N 120.197 120.197 125.431 -5.234 RESID 17 (Q): HA 3.778 3.778 4.175 -0.397 RESID 17 (Q): CA 62.662 62.662 59.417 3.244 RESID 17 (Q): CB 29.661 29.661 28.366 1.295 RESID 17 (Q): H 9.544 9.544 9.007 0.537 RESID 18 (S): N 112.998 112.998 114.767 -1.769 RESID 18 (S): H 8.985 8.985 8.659 0.326 RESID 19 (E): N 124.112 124.112 121.352 2.760 RESID 19 (E): HA 4.106 4.106 4.086 0.020 RESID 19 (E): CA 59.513 59.513 58.714 0.799 RESID 19 (E): CB 30.439 30.439 28.908 1.531 RESID 19 (E): H 8.349 8.349 8.459 -0.110 RESID 20 (L): N 119.955 119.955 121.596 -1.641 RESID 20 (L): HA 4.126 4.126 3.955 0.171 RESID 20 (L): CA 58.392 58.392 57.665 0.727 RESID 20 (L): H 8.321 8.321 7.710 0.611 RESID 21 (A): N 119.830 119.830 120.852 -1.022 RESID 21 (A): HA 3.709 3.709 3.914 -0.205 RESID 21 (A): CA 56.272 56.272 55.041 1.231 RESID 21 (A): CB 17.735 17.735 18.106 -0.371 RESID 21 (A): H 8.595 8.595 8.921 -0.326 RESID 22 (A): N 117.258 117.258 121.192 -3.934 RESID 22 (A): HA 4.263 4.263 3.983 0.280 RESID 22 (A): CA 55.509 55.509 54.702 0.807 RESID 22 (A): CB 18.530 18.530 18.439 0.091 RESID 22 (A): H 7.818 7.818 7.445 0.373 RESID 23 (L): N 118.586 118.586 118.393 0.193 RESID 23 (L): HA 3.960 3.960 3.630 0.330 RESID 23 (L): CA 58.000 58.000 57.031 0.969 RESID 23 (L): H 7.537 7.537 7.684 -0.147 RESID 24 (L): N 114.488 114.488 115.661 -1.173 RESID 24 (L): HA 4.263 4.263 4.092 0.171 RESID 24 (L): CA 55.694 55.694 56.618 -0.924 RESID 24 (L): H 7.448 7.448 7.973 -0.525 RESID 25 (E): N 114.895 114.895 113.176 1.719 RESID 25 (E): HA 3.965 3.965 3.984 -0.019 RESID 25 (E): CA 58.048 58.048 57.145 0.903 RESID 25 (E): CB 27.893 27.893 27.576 0.317 RESID 25 (E): H 8.028 8.028 7.942 0.086 RESID 26 (V): N 109.697 109.697 113.004 -3.307 RESID 26 (V): HA 4.873 4.873 4.495 0.378 RESID 26 (V): CA 59.181 59.181 59.493 -0.312 RESID 26 (V): H 7.990 7.990 7.790 0.200 RESID 27 (S): N 114.369 114.369 115.827 -1.458 RESID 27 (S): HA 4.643 4.643 4.530 0.113 RESID 27 (S): CA 57.345 57.345 57.281 0.064 RESID 27 (S): CB 63.110 63.110 64.363 -1.253 RESID 27 (S): H 8.633 8.633 8.369 0.264 RESID 28 (R): N 115.276 115.276 125.820 -10.544 RESID 28 (R): HA 3.728 3.728 3.931 -0.203 RESID 28 (R): CA 60.758 60.758 60.339 0.419 RESID 28 (R): CB 29.950 29.950 30.041 -0.091 RESID 28 (R): H 8.236 8.236 8.993 -0.757 RESID 29 (Q): N 117.309 117.309 116.238 1.071 RESID 29 (Q): HA 4.153 4.153 4.056 0.097 RESID 29 (Q): CA 60.013 60.013 58.932 1.081 RESID 29 (Q): CB 28.468 28.468 27.809 0.659 RESID 29 (Q): H 8.835 8.835 8.827 0.008 RESID 30 (T): N 119.984 119.984 113.349 6.635 RESID 30 (T): HA 4.418 4.418 4.041 0.377 RESID 30 (T): CA 68.600 68.600 64.854 3.746 RESID 30 (T): CB 67.556 67.556 68.847 -1.291 RESID 30 (T): H 8.136 8.136 7.485 0.651 RESID 31 (I): N 118.828 118.828 121.838 -3.010 RESID 31 (I): HA 3.785 3.785 3.831 -0.046 RESID 31 (I): CA 61.929 61.929 63.146 -1.217 RESID 31 (I): CB 35.977 35.977 37.269 -1.292 RESID 31 (I): H 7.162 7.162 7.701 -0.539 RESID 32 (N): N 118.028 118.028 116.772 1.256 RESID 32 (N): HA 4.330 4.330 4.822 -0.492 RESID 32 (N): CA 58.195 58.195 54.724 3.471 RESID 32 (N): CB 40.145 40.145 38.480 1.665 RESID 32 (N): H 8.668 8.668 8.582 0.086 RESID 33 (G): N 124.941 124.941 107.408 17.533 RESID 33 (G): H 8.656 8.656 7.415 1.241 RESID 34 (I): N 122.198 122.198 121.908 0.290 RESID 34 (I): HA 4.284 4.284 3.910 0.374 RESID 34 (I): CA 65.540 65.540 64.218 1.322 RESID 34 (I): CB 39.186 39.186 38.028 1.158 RESID 34 (I): H 8.205 8.205 7.386 0.819 RESID 35 (E): N 120.651 120.651 115.958 4.693 RESID 35 (E): HA 4.213 4.213 4.277 -0.064 RESID 35 (E): CA 60.592 60.592 58.191 2.401 RESID 35 (E): CB 29.752 29.752 29.358 0.394 RESID 35 (E): H 8.592 8.592 8.132 0.460 RESID 36 (K): N 115.995 115.995 118.850 -2.855 RESID 36 (K): HA 4.502 4.502 4.138 0.364 RESID 36 (K): CA 56.284 56.284 57.913 -1.629 RESID 36 (K): CB 32.839 32.839 33.154 -0.314 RESID 36 (K): H 8.111 8.111 7.756 0.355 RESID 37 (N): N 114.563 114.563 110.784 3.779 RESID 37 (N): HA 4.748 4.748 4.644 0.104 RESID 37 (N): CA 55.688 55.688 53.582 2.106 RESID 37 (N): CB 37.804 37.804 39.540 -1.736 RESID 37 (N): H 8.223 8.223 8.459 -0.236 RESID 38 (K): N 115.051 115.051 121.828 -6.777 RESID 38 (K): HA 4.421 4.421 4.000 0.421 RESID 38 (K): CA 56.996 56.996 55.847 1.149 RESID 38 (K): CB 34.136 34.136 33.133 1.003 RESID 38 (K): H 8.734 8.734 8.177 0.557 RESID 39 (Y): N 116.976 116.976 121.586 -4.610 RESID 39 (Y): HA 4.609 4.609 4.280 0.329 RESID 39 (Y): CA 56.377 56.377 58.432 -2.055 RESID 39 (Y): H 7.089 7.089 7.841 -0.752 RESID 40 (N): N 123.607 123.607 120.461 3.146 RESID 40 (N): CB 39.376 39.376 38.985 0.391 RESID 40 (N): H 8.862 8.862 8.444 0.418 RESID 41 (P): HA 3.789 3.789 4.480 -0.691 RESID 41 (P): CA 63.470 63.470 62.556 0.914 RESID 41 (P): CB 32.461 32.461 32.172 0.289 RESID 42 (S): N 125.650 125.650 115.913 9.737 RESID 42 (S): HA 4.556 4.556 4.322 0.234 RESID 42 (S): CA 58.198 58.198 58.291 -0.093 RESID 42 (S): H 8.056 8.056 8.149 -0.093 RESID 43 (L): N 120.689 120.689 123.685 -2.996 RESID 43 (L): HA 3.913 3.913 3.972 -0.059 RESID 43 (L): CA 59.245 59.245 58.520 0.724 RESID 43 (L): H 9.296 9.296 8.613 0.683 RESID 44 (Q): N 115.960 115.960 120.074 -4.114 RESID 44 (Q): HA 3.697 3.697 4.121 -0.424 RESID 44 (Q): CA 60.872 60.872 58.917 1.955 RESID 44 (Q): CB 29.150 29.150 28.524 0.626 RESID 44 (Q): H 8.915 8.915 8.480 0.435 RESID 45 (L): N 119.431 119.431 120.137 -0.706 RESID 45 (L): HA 3.892 3.892 4.142 -0.250 RESID 45 (L): CA 55.524 55.524 57.832 -2.308 RESID 45 (L): H 8.093 8.093 8.099 -0.006 RESID 46 (A): N 120.497 120.497 122.565 -2.068 RESID 46 (A): HA 4.034 4.034 4.136 -0.102 RESID 46 (A): CA 56.501 56.501 55.475 1.026 RESID 46 (A): CB 20.653 20.653 18.371 2.282 RESID 46 (A): H 8.512 8.512 8.724 -0.212 RESID 47 (L): N 116.461 116.461 118.993 -2.532 RESID 47 (L): HA 4.214 4.214 3.898 0.316 RESID 47 (L): CA 58.401 58.401 58.285 0.117 RESID 47 (L): H 8.675 8.675 9.058 -0.383 RESID 48 (K): N 120.970 120.970 120.306 0.664 RESID 48 (K): HA 3.580 3.580 4.181 -0.601 RESID 48 (K): CA 60.727 60.727 60.170 0.557 RESID 48 (K): CB 33.168 33.168 32.557 0.611 RESID 48 (K): H 8.053 8.053 8.302 -0.249 RESID 49 (I): N 120.407 120.407 120.531 -0.124 RESID 49 (I): HA 3.598 3.598 3.834 -0.236 RESID 49 (I): CA 68.102 68.102 65.256 2.846 RESID 49 (I): H 8.783 8.783 8.553 0.230 RESID 50 (A): N 120.445 120.445 123.833 -3.388 RESID 50 (A): HA 4.070 4.070 4.161 -0.091 RESID 50 (A): CA 56.400 56.400 55.234 1.165 RESID 50 (A): CB 18.905 18.905 18.378 0.527 RESID 50 (A): H 8.182 8.182 8.732 -0.550 RESID 51 (Y): N 117.070 117.070 120.315 -3.245 RESID 51 (Y): HA 4.353 4.353 4.014 0.339 RESID 51 (Y): CA 62.353 62.353 61.830 0.523 RESID 51 (Y): H 8.170 8.170 8.626 -0.456 RESID 52 (Y): N 118.548 118.548 116.101 2.447 RESID 52 (Y): HA 4.304 4.304 4.040 0.264 RESID 52 (Y): CA 63.808 63.808 61.414 2.394 RESID 52 (Y): H 9.079 9.079 8.528 0.551 RESID 53 (L): N 115.427 115.427 118.385 -2.958 RESID 53 (L): HA 4.536 4.536 4.127 0.409 RESID 53 (L): CA 55.044 55.044 56.427 -1.383 RESID 53 (L): H 8.417 8.417 8.772 -0.355 RESID 54 (N): N 122.105 122.105 114.292 7.813 RESID 54 (N): HA 4.449 4.449 4.351 0.098 RESID 54 (N): CA 54.691 54.691 53.647 1.044 RESID 54 (N): CB 38.631 38.631 36.719 1.912 RESID 54 (N): H 8.090 8.090 8.464 -0.374 RESID 55 (T): N 114.929 114.929 113.154 1.775 RESID 55 (T): HA 4.933 4.933 4.776 0.157 RESID 55 (T): CA 60.962 60.962 60.751 0.211 RESID 55 (T): CB 75.743 75.743 71.852 3.891 RESID 55 (T): H 8.255 8.255 8.247 0.008 RESID 56 (P): HA 4.596 4.596 4.592 0.004 RESID 56 (P): CA 63.604 63.604 62.586 1.018 RESID 56 (P): CB 32.919 32.919 32.589 0.330 RESID 57 (L): HA 4.070 4.070 4.165 -0.095 RESID 57 (L): CA 60.622 60.622 58.108 2.514 RESID 58 (E): N 123.143 123.143 117.850 5.293 RESID 58 (E): HA 4.874 4.874 3.303 1.571 RESID 58 (E): CA 59.499 59.499 59.337 0.163 RESID 58 (E): H 9.365 9.365 8.694 0.671 RESID 59 (D): N 117.681 117.681 118.342 -0.661 RESID 59 (D): HA 4.623 4.623 4.315 0.308 RESID 59 (D): CA 56.462 56.462 56.681 -0.219 RESID 59 (D): CB 40.891 40.891 40.585 0.306 RESID 59 (D): H 8.014 8.014 7.401 0.613 RESID 60 (I): N 119.519 119.519 114.938 4.581 RESID 60 (I): H 8.209 8.209 7.299 0.910 RESID 61 (F): N 115.960 115.960 115.590 0.370 RESID 61 (F): H 8.532 8.532 8.163 0.369 RESID 62 (Q): N 116.724 116.724 121.892 -5.168 RESID 62 (Q): H 8.752 8.752 8.114 0.638 RESID 63 (W): N 125.611 125.611 122.308 3.303 RESID 63 (W): H 9.476 9.476 7.275 2.201 RESID 64 (Q): N 127.087 127.087 121.608 5.479 RESID 64 (Q): HA 4.179 4.179 4.813 -0.634 RESID 64 (Q): CA 52.402 52.402 52.757 -0.355 RESID 64 (Q): CB 31.573 31.573 29.182 2.391 RESID 64 (Q): H 7.989 7.989 9.501 -1.512 RESID 65 (P): HA 4.682 4.682 4.532 0.150 RESID 65 (P): CA 62.514 62.514 63.167 -0.653 N HA C CA CB H RESID 3 (I): -19.634 0.129 ----- 1.542 2.900 -0.070 RESID 4 (N): 0.796 ----- ----- ----- ----- 0.413 RESID 5 (N): 3.175 0.898 ----- -0.307 3.885 1.233 RESID 6 (L): -1.652 -0.086 ----- 2.687 ----- -0.064 RESID 7 (K): -0.450 -0.026 ----- 1.932 1.980 1.059 RESID 8 (L): -4.075 0.114 ----- 1.469 2.019 0.250 RESID 9 (I): 0.463 0.312 ----- -1.782 0.204 0.834 RESID 10 (R): -0.416 -0.031 ----- 1.606 -0.929 0.403 RESID 11 (E): -2.367 -0.125 ----- 1.720 0.713 -0.061 RESID 12 (K): 0.087 0.197 ----- 1.067 0.366 -0.123 RESID 13 (K): 0.515 -0.081 ----- 0.079 -0.359 0.200 RESID 14 (K): -0.775 -0.032 ----- 1.159 -0.891 0.092 RESID 15 (I): -1.986 0.625 ----- -0.059 3.639 -1.047 RESID 16 (S): 1.643 0.102 ----- -0.987 ----- 1.055 RESID 17 (Q): -5.234 -0.397 ----- 3.244 1.295 0.537 RESID 18 (S): -1.769 ----- ----- ----- ----- 0.326 RESID 19 (E): 2.760 0.020 ----- 0.799 1.531 -0.110 RESID 20 (L): -1.641 0.171 ----- 0.727 ----- 0.611 RESID 21 (A): -1.022 -0.205 ----- 1.231 -0.371 -0.326 RESID 22 (A): -3.934 0.280 ----- 0.807 0.091 0.373 RESID 23 (L): 0.193 0.330 ----- 0.969 ----- -0.147 RESID 24 (L): -1.173 0.171 ----- -0.924 ----- -0.525 RESID 25 (E): 1.719 -0.019 ----- 0.903 0.317 0.086 RESID 26 (V): -3.307 0.378 ----- -0.312 ----- 0.200 RESID 27 (S): -1.458 0.113 ----- 0.064 -1.253 0.264 RESID 28 (R): -10.544 -0.203 ----- 0.419 -0.091 -0.757 RESID 29 (Q): 1.071 0.097 ----- 1.081 0.659 0.008 RESID 30 (T): 6.635 0.377 ----- 3.746 -1.291 0.651 RESID 31 (I): -3.010 -0.046 ----- -1.217 -1.292 -0.539 RESID 32 (N): 1.256 -0.492 ----- 3.471 1.665 0.086 RESID 33 (G): 17.533 ----- ----- ----- ----- 1.241 RESID 34 (I): 0.290 0.374 ----- 1.322 1.158 0.819 RESID 35 (E): 4.693 -0.064 ----- 2.401 0.394 0.460 RESID 36 (K): -2.855 0.364 ----- -1.629 -0.314 0.355 RESID 37 (N): 3.779 0.104 ----- 2.106 -1.736 -0.236 RESID 38 (K): -6.777 0.421 ----- 1.149 1.003 0.557 RESID 39 (Y): -4.610 0.329 ----- -2.055 ----- -0.752 RESID 40 (N): 3.146 ----- ----- ----- 0.391 0.418 RESID 41 (P): ----- -0.691 ----- 0.914 0.289 ----- RESID 42 (S): 9.737 0.234 ----- -0.093 ----- -0.093 RESID 43 (L): -2.996 -0.059 ----- 0.724 ----- 0.683 RESID 44 (Q): -4.114 -0.424 ----- 1.955 0.626 0.435 RESID 45 (L): -0.706 -0.250 ----- -2.308 ----- -0.006 RESID 46 (A): -2.068 -0.102 ----- 1.026 2.282 -0.212 RESID 47 (L): -2.532 0.316 ----- 0.117 ----- -0.383 RESID 48 (K): 0.664 -0.601 ----- 0.557 0.611 -0.249 RESID 49 (I): -0.124 -0.236 ----- 2.846 ----- 0.230 RESID 50 (A): -3.388 -0.091 ----- 1.165 0.527 -0.550 RESID 51 (Y): -3.245 0.339 ----- 0.523 ----- -0.456 RESID 52 (Y): 2.447 0.264 ----- 2.394 ----- 0.551 RESID 53 (L): -2.958 0.409 ----- -1.383 ----- -0.355 RESID 54 (N): 7.813 0.098 ----- 1.044 1.912 -0.374 RESID 55 (T): 1.775 0.157 ----- 0.211 3.891 0.008 RESID 56 (P): ----- 0.004 ----- 1.018 0.330 ----- RESID 57 (L): ----- -0.095 ----- 2.514 ----- ----- RESID 58 (E): 5.293 1.571 ----- 0.163 ----- 0.671 RESID 59 (D): -0.661 0.308 ----- -0.219 0.306 0.613 RESID 60 (I): 4.581 ----- ----- ----- ----- 0.910 RESID 61 (F): 0.370 ----- ----- ----- ----- 0.369 RESID 62 (Q): -5.168 ----- ----- ----- ----- 0.638 RESID 63 (W): 3.303 ----- ----- ----- ----- 2.201 RESID 64 (Q): 5.479 -0.634 ----- -0.355 2.391 -1.512 RESID 65 (P): ----- 0.150 ----- -0.653 ----- ----- DATA CS_STAT_INFO N RMS: 4.918 ppm Count: 60 Average Difference: 0.242 +/- 4.954 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 55 Average Difference: -0.087 +/- 0.368 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: 1.548 ppm Count: 55 Average Difference: -0.738 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 1.578 ppm Count: 39 Average Difference: -0.718 +/- 1.423 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 60 Average Difference: -0.206 +/- 0.629 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 116.152 7.050 RESID 2 (I): CB 40.032 40.032 38.926 1.106 RESID 2 (I): H 9.148 9.148 7.426 1.722 RESID 3 (I): N 108.681 108.681 118.800 -10.119 RESID 3 (I): HA 4.430 4.430 3.633 0.797 RESID 3 (I): CA 60.911 60.911 62.899 -1.988 RESID 3 (I): CB 39.555 39.555 36.158 3.397 RESID 3 (I): H 9.416 9.416 8.276 1.140 RESID 4 (N): N 123.966 123.966 115.491 8.475 RESID 4 (N): H 9.081 9.081 8.794 0.287 RESID 5 (N): N 120.745 120.745 114.791 5.954 RESID 5 (N): HA 5.429 5.429 4.549 0.880 RESID 5 (N): CA 52.356 52.356 52.450 -0.094 RESID 5 (N): CB 40.713 40.713 37.647 3.066 RESID 5 (N): H 9.369 9.369 7.805 1.564 RESID 6 (L): N 120.594 120.594 122.407 -1.813 RESID 6 (L): HA 3.766 3.766 3.863 -0.097 RESID 6 (L): CA 60.599 60.599 58.168 2.431 RESID 6 (L): H 8.538 8.538 7.927 0.611 RESID 7 (K): N 118.177 118.177 118.504 -0.327 RESID 7 (K): HA 3.908 3.908 3.948 -0.040 RESID 7 (K): CA 61.306 61.306 59.335 1.971 RESID 7 (K): CB 33.203 33.203 31.110 2.093 RESID 7 (K): H 8.940 8.940 7.652 1.288 RESID 8 (L): N 116.356 116.356 120.274 -3.918 RESID 8 (L): HA 4.172 4.172 4.075 0.097 RESID 8 (L): CA 58.290 58.290 56.795 1.495 RESID 8 (L): CB 42.928 42.928 40.866 2.062 RESID 8 (L): H 7.687 7.687 7.451 0.236 RESID 9 (I): N 119.134 119.134 118.581 0.553 RESID 9 (I): HA 3.813 3.813 3.546 0.267 RESID 9 (I): CA 63.858 63.858 65.658 -1.800 RESID 9 (I): CB 37.830 37.830 37.696 0.134 RESID 9 (I): H 8.225 8.225 7.376 0.849 RESID 10 (R): N 120.162 120.162 121.097 -0.935 RESID 10 (R): HA 3.879 3.879 3.931 -0.052 RESID 10 (R): CA 61.668 61.668 59.439 2.229 RESID 10 (R): CB 29.399 29.399 30.192 -0.792 RESID 10 (R): H 9.259 9.259 8.620 0.639 RESID 11 (E): N 115.878 115.878 119.110 -3.232 RESID 11 (E): HA 4.172 4.172 4.081 0.091 RESID 11 (E): CA 60.286 60.286 59.112 1.174 RESID 11 (E): CB 29.814 29.814 28.830 0.984 RESID 11 (E): H 8.703 8.703 9.030 -0.327 RESID 12 (K): N 122.935 122.935 121.862 1.073 RESID 12 (K): HA 4.206 4.206 3.963 0.243 RESID 12 (K): CA 60.275 60.275 59.435 0.840 RESID 12 (K): CB 32.898 32.898 32.581 0.317 RESID 12 (K): H 8.256 8.256 8.107 0.149 RESID 13 (K): N 116.350 116.350 114.272 2.078 RESID 13 (K): HA 4.296 4.296 4.296 -0.000 RESID 13 (K): CA 55.931 55.931 56.005 -0.074 RESID 13 (K): CB 32.449 32.449 32.526 -0.077 RESID 13 (K): H 7.813 7.813 7.529 0.284 RESID 14 (K): N 115.317 115.317 116.225 -0.908 RESID 14 (K): HA 3.963 3.963 3.982 -0.019 RESID 14 (K): CA 57.788 57.788 56.777 1.011 RESID 14 (K): CB 29.048 29.048 29.732 -0.684 RESID 14 (K): H 8.068 8.068 7.561 0.507 RESID 15 (I): N 118.373 118.373 121.222 -2.849 RESID 15 (I): HA 4.612 4.612 4.304 0.308 RESID 15 (I): CA 60.058 60.058 59.582 0.476 RESID 15 (I): CB 41.796 41.796 38.749 3.047 RESID 15 (I): H 7.573 7.573 8.252 -0.679 RESID 16 (S): N 125.057 125.057 123.426 1.631 RESID 16 (S): HA 4.566 4.566 4.602 -0.036 RESID 16 (S): CA 57.781 57.781 58.339 -0.558 RESID 16 (S): H 9.457 9.457 9.528 -0.071 RESID 17 (Q): N 120.197 120.197 121.313 -1.116 RESID 17 (Q): HA 3.778 3.778 4.114 -0.336 RESID 17 (Q): CA 62.662 62.662 58.909 3.753 RESID 17 (Q): CB 29.661 29.661 28.475 1.186 RESID 17 (Q): H 9.544 9.544 8.902 0.642 RESID 18 (S): N 112.998 112.998 115.253 -2.255 RESID 18 (S): H 8.985 8.985 7.849 1.136 RESID 19 (E): N 124.112 124.112 121.238 2.874 RESID 19 (E): HA 4.106 4.106 4.069 0.037 RESID 19 (E): CA 59.513 59.513 59.024 0.489 RESID 19 (E): CB 30.439 30.439 29.171 1.268 RESID 19 (E): H 8.349 8.349 7.641 0.708 RESID 20 (L): N 119.955 119.955 118.467 1.488 RESID 20 (L): HA 4.126 4.126 4.068 0.058 RESID 20 (L): CA 58.392 58.392 57.003 1.389 RESID 20 (L): H 8.321 8.321 7.439 0.882 RESID 21 (A): N 119.830 119.830 122.574 -2.744 RESID 21 (A): HA 3.709 3.709 3.862 -0.153 RESID 21 (A): CA 56.272 56.272 55.266 1.006 RESID 21 (A): CB 17.735 17.735 17.817 -0.082 RESID 21 (A): H 8.595 8.595 7.928 0.667 RESID 22 (A): N 117.258 117.258 121.005 -3.747 RESID 22 (A): HA 4.263 4.263 3.992 0.271 RESID 22 (A): CA 55.509 55.509 54.594 0.915 RESID 22 (A): CB 18.530 18.530 18.444 0.086 RESID 22 (A): H 7.818 7.818 7.437 0.381 RESID 23 (L): N 118.586 118.586 118.272 0.314 RESID 23 (L): HA 3.960 3.960 3.653 0.307 RESID 23 (L): CA 58.000 58.000 57.081 0.918 RESID 23 (L): H 7.537 7.537 7.667 -0.130 RESID 24 (L): N 114.488 114.488 114.620 -0.132 RESID 24 (L): HA 4.263 4.263 4.073 0.190 RESID 24 (L): CA 55.694 55.694 56.067 -0.373 RESID 24 (L): H 7.448 7.448 8.077 -0.629 RESID 25 (E): N 114.895 114.895 112.674 2.221 RESID 25 (E): HA 3.965 3.965 3.965 -0.000 RESID 25 (E): CA 58.048 58.048 57.060 0.988 RESID 25 (E): CB 27.893 27.893 27.485 0.408 RESID 25 (E): H 8.028 8.028 7.675 0.353 RESID 26 (V): N 109.697 109.697 112.053 -2.356 RESID 26 (V): HA 4.873 4.873 4.448 0.425 RESID 26 (V): CA 59.181 59.181 59.588 -0.407 RESID 26 (V): H 7.990 7.990 7.746 0.244 RESID 27 (S): N 114.369 114.369 115.375 -1.006 RESID 27 (S): HA 4.643 4.643 4.499 0.144 RESID 27 (S): CA 57.345 57.345 57.913 -0.568 RESID 27 (S): CB 63.110 63.110 64.323 -1.213 RESID 27 (S): H 8.633 8.633 8.388 0.245 RESID 28 (R): N 115.276 115.276 126.181 -10.905 RESID 28 (R): HA 3.728 3.728 3.925 -0.197 RESID 28 (R): CA 60.758 60.758 60.177 0.581 RESID 28 (R): CB 29.950 29.950 30.108 -0.158 RESID 28 (R): H 8.236 8.236 9.060 -0.824 RESID 29 (Q): N 117.309 117.309 117.455 -0.146 RESID 29 (Q): HA 4.153 4.153 4.155 -0.002 RESID 29 (Q): CA 60.013 60.013 58.897 1.116 RESID 29 (Q): CB 28.468 28.468 27.687 0.781 RESID 29 (Q): H 8.835 8.835 8.743 0.092 RESID 30 (T): N 119.984 119.984 115.446 4.538 RESID 30 (T): HA 4.418 4.418 4.076 0.342 RESID 30 (T): CA 68.600 68.600 66.802 1.798 RESID 30 (T): CB 67.556 67.556 68.598 -1.042 RESID 30 (T): H 8.136 8.136 7.796 0.340 RESID 31 (I): N 118.828 118.828 121.325 -2.497 RESID 31 (I): HA 3.785 3.785 3.802 -0.017 RESID 31 (I): CA 61.929 61.929 63.656 -1.726 RESID 31 (I): CB 35.977 35.977 37.113 -1.136 RESID 31 (I): H 7.162 7.162 7.812 -0.650 RESID 32 (N): N 118.028 118.028 116.416 1.612 RESID 32 (N): HA 4.330 4.330 4.637 -0.307 RESID 32 (N): CA 58.195 58.195 54.915 3.280 RESID 32 (N): CB 40.145 40.145 37.818 2.327 RESID 32 (N): H 8.668 8.668 8.745 -0.077 RESID 33 (G): N 124.941 124.941 109.395 15.546 RESID 33 (G): H 8.656 8.656 7.792 0.864 RESID 34 (I): N 122.198 122.198 122.775 -0.577 RESID 34 (I): HA 4.284 4.284 3.758 0.526 RESID 34 (I): CA 65.540 65.540 64.455 1.085 RESID 34 (I): CB 39.186 39.186 38.071 1.115 RESID 34 (I): H 8.205 8.205 7.866 0.339 RESID 35 (E): N 120.651 120.651 117.401 3.250 RESID 35 (E): HA 4.213 4.213 4.258 -0.045 RESID 35 (E): CA 60.592 60.592 58.836 1.756 RESID 35 (E): CB 29.752 29.752 29.259 0.493 RESID 35 (E): H 8.592 8.592 7.756 0.836 RESID 36 (K): N 115.995 115.995 119.102 -3.107 RESID 36 (K): HA 4.502 4.502 4.036 0.466 RESID 36 (K): CA 56.284 56.284 58.230 -1.946 RESID 36 (K): CB 32.839 32.839 32.623 0.216 RESID 36 (K): H 8.111 8.111 7.885 0.226 RESID 37 (N): N 114.563 114.563 110.065 4.498 RESID 37 (N): HA 4.748 4.748 4.567 0.181 RESID 37 (N): CA 55.688 55.688 53.279 2.409 RESID 37 (N): CB 37.804 37.804 39.156 -1.352 RESID 37 (N): H 8.223 8.223 8.086 0.137 RESID 38 (K): N 115.051 115.051 122.345 -7.294 RESID 38 (K): HA 4.421 4.421 3.842 0.579 RESID 38 (K): CA 56.996 56.996 56.191 0.805 RESID 38 (K): CB 34.136 34.136 33.009 1.127 RESID 38 (K): H 8.734 8.734 7.719 1.015 RESID 39 (Y): N 116.976 116.976 118.634 -1.658 RESID 39 (Y): HA 4.609 4.609 4.206 0.403 RESID 39 (Y): CA 56.377 56.377 57.659 -1.282 RESID 39 (Y): H 7.089 7.089 7.610 -0.521 RESID 40 (N): N 123.607 123.607 120.263 3.344 RESID 40 (N): CB 39.376 39.376 39.004 0.372 RESID 40 (N): H 8.862 8.862 8.364 0.498 RESID 41 (P): HA 3.789 3.789 4.352 -0.563 RESID 41 (P): CA 63.470 63.470 62.380 1.090 RESID 41 (P): CB 32.461 32.461 32.288 0.173 RESID 42 (S): N 125.650 125.650 115.392 10.258 RESID 42 (S): HA 4.556 4.556 4.226 0.330 RESID 42 (S): CA 58.198 58.198 58.708 -0.510 RESID 42 (S): H 8.056 8.056 8.124 -0.068 RESID 43 (L): N 120.689 120.689 124.239 -3.550 RESID 43 (L): HA 3.913 3.913 3.926 -0.013 RESID 43 (L): CA 59.245 59.245 58.694 0.551 RESID 43 (L): H 9.296 9.296 8.726 0.570 RESID 44 (Q): N 115.960 115.960 120.016 -4.056 RESID 44 (Q): HA 3.697 3.697 4.102 -0.405 RESID 44 (Q): CA 60.872 60.872 58.902 1.970 RESID 44 (Q): CB 29.150 29.150 28.513 0.637 RESID 44 (Q): H 8.915 8.915 8.453 0.462 RESID 45 (L): N 119.431 119.431 120.224 -0.793 RESID 45 (L): HA 3.892 3.892 4.083 -0.191 RESID 45 (L): CA 55.524 55.524 57.735 -2.211 RESID 45 (L): H 8.093 8.093 8.051 0.042 RESID 46 (A): N 120.497 120.497 122.521 -2.024 RESID 46 (A): HA 4.034 4.034 3.978 0.056 RESID 46 (A): CA 56.501 56.501 55.389 1.111 RESID 46 (A): CB 20.653 20.653 18.236 2.417 RESID 46 (A): H 8.512 8.512 8.712 -0.200 RESID 47 (L): N 116.461 116.461 118.993 -2.532 RESID 47 (L): HA 4.214 4.214 3.877 0.337 RESID 47 (L): CA 58.401 58.401 58.259 0.142 RESID 47 (L): H 8.675 8.675 8.962 -0.287 RESID 48 (K): N 120.970 120.970 120.298 0.672 RESID 48 (K): HA 3.580 3.580 4.199 -0.619 RESID 48 (K): CA 60.727 60.727 60.087 0.640 RESID 48 (K): CB 33.168 33.168 32.496 0.672 RESID 48 (K): H 8.053 8.053 8.235 -0.182 RESID 49 (I): N 120.407 120.407 120.720 -0.313 RESID 49 (I): HA 3.598 3.598 3.789 -0.191 RESID 49 (I): CA 68.102 68.102 65.191 2.911 RESID 49 (I): H 8.783 8.783 8.577 0.206 RESID 50 (A): N 120.445 120.445 123.091 -2.646 RESID 50 (A): HA 4.070 4.070 4.077 -0.007 RESID 50 (A): CA 56.400 56.400 55.291 1.109 RESID 50 (A): CB 18.905 18.905 18.262 0.644 RESID 50 (A): H 8.182 8.182 8.853 -0.671 RESID 51 (Y): N 117.070 117.070 120.187 -3.117 RESID 51 (Y): HA 4.353 4.353 3.999 0.354 RESID 51 (Y): CA 62.353 62.353 62.218 0.135 RESID 51 (Y): H 8.170 8.170 8.769 -0.599 RESID 52 (Y): N 118.548 118.548 116.133 2.415 RESID 52 (Y): HA 4.304 4.304 4.184 0.120 RESID 52 (Y): CA 63.808 63.808 61.492 2.316 RESID 52 (Y): H 9.079 9.079 8.468 0.611 RESID 53 (L): N 115.427 115.427 117.982 -2.555 RESID 53 (L): HA 4.536 4.536 4.154 0.382 RESID 53 (L): CA 55.044 55.044 56.242 -1.198 RESID 53 (L): H 8.417 8.417 8.537 -0.120 RESID 54 (N): N 122.105 122.105 115.071 7.034 RESID 54 (N): HA 4.449 4.449 4.338 0.111 RESID 54 (N): CA 54.691 54.691 53.367 1.324 RESID 54 (N): CB 38.631 38.631 36.771 1.860 RESID 54 (N): H 8.090 8.090 8.456 -0.366 RESID 55 (T): N 114.929 114.929 114.670 0.259 RESID 55 (T): HA 4.933 4.933 4.608 0.325 RESID 55 (T): CA 60.962 60.962 59.770 1.192 RESID 55 (T): CB 75.743 75.743 71.078 4.665 RESID 55 (T): H 8.255 8.255 8.093 0.162 RESID 56 (P): HA 4.596 4.596 4.582 0.014 RESID 56 (P): CA 63.604 63.604 62.320 1.284 RESID 56 (P): CB 32.919 32.919 32.338 0.581 RESID 57 (L): HA 4.070 4.070 4.136 -0.066 RESID 57 (L): CA 60.622 60.622 58.370 2.252 RESID 58 (E): N 123.143 123.143 117.368 5.775 RESID 58 (E): HA 4.874 4.874 4.396 0.478 RESID 58 (E): CA 59.499 59.499 58.473 1.026 RESID 58 (E): H 9.365 9.365 8.479 0.886 RESID 59 (D): N 117.681 117.681 117.881 -0.200 RESID 59 (D): HA 4.623 4.623 4.424 0.199 RESID 59 (D): CA 56.462 56.462 56.387 0.075 RESID 59 (D): CB 40.891 40.891 40.654 0.237 RESID 59 (D): H 8.014 8.014 8.006 0.008 RESID 60 (I): N 119.519 119.519 112.134 7.385 RESID 60 (I): H 8.209 8.209 7.325 0.884 RESID 61 (F): N 115.960 115.960 117.608 -1.648 RESID 61 (F): H 8.532 8.532 8.271 0.261 RESID 62 (Q): N 116.724 116.724 119.712 -2.988 RESID 62 (Q): H 8.752 8.752 8.122 0.630 RESID 63 (W): N 125.611 125.611 121.076 4.535 RESID 63 (W): H 9.476 9.476 8.703 0.773 RESID 64 (Q): N 127.087 127.087 114.776 12.311 RESID 64 (Q): HA 4.179 4.179 4.237 -0.058 RESID 64 (Q): CA 52.402 52.402 56.461 -4.059 RESID 64 (Q): CB 31.573 31.573 26.272 5.301 RESID 64 (Q): H 7.989 7.989 8.411 -0.422 RESID 65 (P): HA 4.682 4.682 4.360 0.322 RESID 65 (P): CA 62.514 62.514 64.169 -1.655 N HA C CA CB H RESID 3 (I): -10.119 0.797 ----- -1.988 3.397 1.140 RESID 4 (N): 8.475 ----- ----- ----- ----- 0.287 RESID 5 (N): 5.954 0.880 ----- -0.094 3.066 1.564 RESID 6 (L): -1.813 -0.097 ----- 2.431 ----- 0.611 RESID 7 (K): -0.327 -0.040 ----- 1.971 2.093 1.288 RESID 8 (L): -3.918 0.097 ----- 1.495 2.062 0.236 RESID 9 (I): 0.553 0.267 ----- -1.800 0.134 0.849 RESID 10 (R): -0.935 -0.052 ----- 2.229 -0.792 0.639 RESID 11 (E): -3.232 0.091 ----- 1.174 0.984 -0.327 RESID 12 (K): 1.073 0.243 ----- 0.840 0.317 0.149 RESID 13 (K): 2.078 -0.000 ----- -0.074 -0.077 0.284 RESID 14 (K): -0.908 -0.019 ----- 1.011 -0.684 0.507 RESID 15 (I): -2.849 0.308 ----- 0.476 3.047 -0.679 RESID 16 (S): 1.631 -0.036 ----- -0.558 ----- -0.071 RESID 17 (Q): -1.116 -0.336 ----- 3.753 1.186 0.642 RESID 18 (S): -2.255 ----- ----- ----- ----- 1.136 RESID 19 (E): 2.874 0.037 ----- 0.489 1.268 0.708 RESID 20 (L): 1.488 0.058 ----- 1.389 ----- 0.882 RESID 21 (A): -2.744 -0.153 ----- 1.006 -0.082 0.667 RESID 22 (A): -3.747 0.271 ----- 0.915 0.086 0.381 RESID 23 (L): 0.314 0.307 ----- 0.918 ----- -0.130 RESID 24 (L): -0.132 0.190 ----- -0.373 ----- -0.629 RESID 25 (E): 2.221 -0.000 ----- 0.988 0.408 0.353 RESID 26 (V): -2.356 0.425 ----- -0.407 ----- 0.244 RESID 27 (S): -1.006 0.144 ----- -0.568 -1.213 0.245 RESID 28 (R): -10.905 -0.197 ----- 0.581 -0.158 -0.824 RESID 29 (Q): -0.146 -0.002 ----- 1.116 0.781 0.092 RESID 30 (T): 4.538 0.342 ----- 1.798 -1.042 0.340 RESID 31 (I): -2.497 -0.017 ----- -1.726 -1.136 -0.650 RESID 32 (N): 1.612 -0.307 ----- 3.280 2.327 -0.077 RESID 33 (G): 15.546 ----- ----- ----- ----- 0.864 RESID 34 (I): -0.577 0.526 ----- 1.085 1.115 0.339 RESID 35 (E): 3.250 -0.045 ----- 1.756 0.493 0.836 RESID 36 (K): -3.107 0.466 ----- -1.946 0.216 0.226 RESID 37 (N): 4.498 0.181 ----- 2.409 -1.352 0.137 RESID 38 (K): -7.294 0.579 ----- 0.805 1.127 1.015 RESID 39 (Y): -1.658 0.403 ----- -1.282 ----- -0.521 RESID 40 (N): 3.344 ----- ----- ----- 0.372 0.498 RESID 41 (P): ----- -0.563 ----- 1.090 0.173 ----- RESID 42 (S): 10.258 0.330 ----- -0.510 ----- -0.068 RESID 43 (L): -3.550 -0.013 ----- 0.551 ----- 0.570 RESID 44 (Q): -4.056 -0.405 ----- 1.970 0.637 0.462 RESID 45 (L): -0.793 -0.191 ----- -2.211 ----- 0.042 RESID 46 (A): -2.024 0.056 ----- 1.111 2.417 -0.200 RESID 47 (L): -2.532 0.337 ----- 0.142 ----- -0.287 RESID 48 (K): 0.672 -0.619 ----- 0.640 0.672 -0.182 RESID 49 (I): -0.313 -0.191 ----- 2.911 ----- 0.206 RESID 50 (A): -2.646 -0.007 ----- 1.109 0.644 -0.671 RESID 51 (Y): -3.117 0.354 ----- 0.135 ----- -0.599 RESID 52 (Y): 2.415 0.120 ----- 2.316 ----- 0.611 RESID 53 (L): -2.555 0.382 ----- -1.198 ----- -0.120 RESID 54 (N): 7.034 0.111 ----- 1.324 1.860 -0.366 RESID 55 (T): 0.259 0.325 ----- 1.192 4.665 0.162 RESID 56 (P): ----- 0.014 ----- 1.284 0.581 ----- RESID 57 (L): ----- -0.066 ----- 2.252 ----- ----- RESID 58 (E): 5.775 0.478 ----- 1.026 ----- 0.886 RESID 59 (D): -0.200 0.199 ----- 0.075 0.237 0.008 RESID 60 (I): 7.385 ----- ----- ----- ----- 0.884 RESID 61 (F): -1.648 ----- ----- ----- ----- 0.261 RESID 62 (Q): -2.988 ----- ----- ----- ----- 0.630 RESID 63 (W): 4.535 ----- ----- ----- ----- 0.773 RESID 64 (Q): 12.311 -0.058 ----- -4.059 5.301 -0.422 RESID 65 (P): ----- 0.322 ----- -1.655 ----- ----- DATA CS_STAT_INFO N RMS: 4.745 ppm Count: 60 Average Difference: -0.451 +/- 4.764 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 55 Average Difference: -0.113 +/- 0.296 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: 1.607 ppm Count: 55 Average Difference: -0.593 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 1.761 ppm Count: 39 Average Difference: -0.929 +/- 1.516 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 60 Average Difference: -0.293 +/- 0.573 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 121.963 1.239 RESID 2 (I): CB 40.032 40.032 39.478 0.554 RESID 2 (I): H 9.148 9.148 7.613 1.535 RESID 3 (I): N 108.681 108.681 127.641 -18.960 RESID 3 (I): HA 4.430 4.430 4.293 0.137 RESID 3 (I): CA 60.911 60.911 59.228 1.683 RESID 3 (I): CB 39.555 39.555 37.524 2.031 RESID 3 (I): H 9.416 9.416 9.106 0.310 RESID 4 (N): N 123.966 123.966 125.621 -1.655 RESID 4 (N): H 9.081 9.081 9.073 0.008 RESID 5 (N): N 120.745 120.745 117.831 2.914 RESID 5 (N): HA 5.429 5.429 4.448 0.981 RESID 5 (N): CA 52.356 52.356 53.314 -0.958 RESID 5 (N): CB 40.713 40.713 36.953 3.760 RESID 5 (N): H 9.369 9.369 7.578 1.791 RESID 6 (L): N 120.594 120.594 122.531 -1.937 RESID 6 (L): HA 3.766 3.766 3.751 0.015 RESID 6 (L): CA 60.599 60.599 57.862 2.737 RESID 6 (L): H 8.538 8.538 8.147 0.391 RESID 7 (K): N 118.177 118.177 118.270 -0.093 RESID 7 (K): HA 3.908 3.908 4.100 -0.192 RESID 7 (K): CA 61.306 61.306 59.025 2.281 RESID 7 (K): CB 33.203 33.203 30.988 2.215 RESID 7 (K): H 8.940 8.940 7.692 1.248 RESID 8 (L): N 116.356 116.356 120.245 -3.889 RESID 8 (L): HA 4.172 4.172 4.084 0.088 RESID 8 (L): CA 58.290 58.290 57.442 0.848 RESID 8 (L): CB 42.928 42.928 40.354 2.574 RESID 8 (L): H 7.687 7.687 7.542 0.145 RESID 9 (I): N 119.134 119.134 119.075 0.059 RESID 9 (I): HA 3.813 3.813 3.657 0.156 RESID 9 (I): CA 63.858 63.858 64.897 -1.039 RESID 9 (I): CB 37.830 37.830 37.459 0.371 RESID 9 (I): H 8.225 8.225 7.247 0.978 RESID 10 (R): N 120.162 120.162 120.577 -0.415 RESID 10 (R): HA 3.879 3.879 3.886 -0.007 RESID 10 (R): CA 61.668 61.668 60.130 1.538 RESID 10 (R): CB 29.399 29.399 30.286 -0.887 RESID 10 (R): H 9.259 9.259 8.796 0.463 RESID 11 (E): N 115.878 115.878 119.606 -3.728 RESID 11 (E): HA 4.172 4.172 4.109 0.063 RESID 11 (E): CA 60.286 60.286 59.344 0.942 RESID 11 (E): CB 29.814 29.814 28.762 1.052 RESID 11 (E): H 8.703 8.703 8.886 -0.183 RESID 12 (K): N 122.935 122.935 121.511 1.424 RESID 12 (K): HA 4.206 4.206 3.976 0.230 RESID 12 (K): CA 60.275 60.275 59.214 1.061 RESID 12 (K): CB 32.898 32.898 32.615 0.283 RESID 12 (K): H 8.256 8.256 8.254 0.002 RESID 13 (K): N 116.350 116.350 114.609 1.741 RESID 13 (K): HA 4.296 4.296 4.359 -0.063 RESID 13 (K): CA 55.931 55.931 55.775 0.156 RESID 13 (K): CB 32.449 32.449 32.708 -0.259 RESID 13 (K): H 7.813 7.813 7.712 0.101 RESID 14 (K): N 115.317 115.317 116.421 -1.104 RESID 14 (K): HA 3.963 3.963 3.976 -0.013 RESID 14 (K): CA 57.788 57.788 56.696 1.093 RESID 14 (K): CB 29.048 29.048 30.059 -1.011 RESID 14 (K): H 8.068 8.068 7.393 0.675 RESID 15 (I): N 118.373 118.373 121.840 -3.467 RESID 15 (I): HA 4.612 4.612 4.222 0.390 RESID 15 (I): CA 60.058 60.058 59.619 0.439 RESID 15 (I): CB 41.796 41.796 38.045 3.751 RESID 15 (I): H 7.573 7.573 8.736 -1.163 RESID 16 (S): N 125.057 125.057 125.312 -0.255 RESID 16 (S): HA 4.566 4.566 4.478 0.088 RESID 16 (S): CA 57.781 57.781 58.111 -0.330 RESID 16 (S): H 9.457 9.457 9.446 0.011 RESID 17 (Q): N 120.197 120.197 122.249 -2.052 RESID 17 (Q): HA 3.778 3.778 4.084 -0.306 RESID 17 (Q): CA 62.662 62.662 60.133 2.529 RESID 17 (Q): CB 29.661 29.661 28.326 1.335 RESID 17 (Q): H 9.544 9.544 9.032 0.512 RESID 18 (S): N 112.998 112.998 114.366 -1.368 RESID 18 (S): H 8.985 8.985 8.718 0.267 RESID 19 (E): N 124.112 124.112 121.728 2.384 RESID 19 (E): HA 4.106 4.106 4.014 0.092 RESID 19 (E): CA 59.513 59.513 58.667 0.846 RESID 19 (E): CB 30.439 30.439 29.189 1.250 RESID 19 (E): H 8.349 8.349 7.711 0.638 RESID 20 (L): N 119.955 119.955 121.454 -1.499 RESID 20 (L): HA 4.126 4.126 3.969 0.157 RESID 20 (L): CA 58.392 58.392 57.715 0.677 RESID 20 (L): H 8.321 8.321 7.662 0.659 RESID 21 (A): N 119.830 119.830 121.263 -1.433 RESID 21 (A): HA 3.709 3.709 3.875 -0.166 RESID 21 (A): CA 56.272 56.272 55.048 1.224 RESID 21 (A): CB 17.735 17.735 18.114 -0.379 RESID 21 (A): H 8.595 8.595 8.862 -0.267 RESID 22 (A): N 117.258 117.258 120.746 -3.488 RESID 22 (A): HA 4.263 4.263 3.964 0.299 RESID 22 (A): CA 55.509 55.509 54.677 0.832 RESID 22 (A): CB 18.530 18.530 18.499 0.031 RESID 22 (A): H 7.818 7.818 7.768 0.050 RESID 23 (L): N 118.586 118.586 118.193 0.393 RESID 23 (L): HA 3.960 3.960 3.526 0.434 RESID 23 (L): CA 58.000 58.000 56.859 1.141 RESID 23 (L): H 7.537 7.537 7.493 0.044 RESID 24 (L): N 114.488 114.488 114.482 0.006 RESID 24 (L): HA 4.263 4.263 4.124 0.139 RESID 24 (L): CA 55.694 55.694 55.911 -0.217 RESID 24 (L): H 7.448 7.448 7.910 -0.462 RESID 25 (E): N 114.895 114.895 112.978 1.917 RESID 25 (E): HA 3.965 3.965 4.014 -0.049 RESID 25 (E): CA 58.048 58.048 57.234 0.814 RESID 25 (E): CB 27.893 27.893 28.113 -0.220 RESID 25 (E): H 8.028 8.028 7.949 0.079 RESID 26 (V): N 109.697 109.697 113.964 -4.267 RESID 26 (V): HA 4.873 4.873 4.476 0.397 RESID 26 (V): CA 59.181 59.181 59.526 -0.345 RESID 26 (V): H 7.990 7.990 7.631 0.359 RESID 27 (S): N 114.369 114.369 115.995 -1.626 RESID 27 (S): HA 4.643 4.643 4.405 0.238 RESID 27 (S): CA 57.345 57.345 58.586 -1.241 RESID 27 (S): CB 63.110 63.110 64.357 -1.247 RESID 27 (S): H 8.633 8.633 8.476 0.157 RESID 28 (R): N 115.276 115.276 125.187 -9.911 RESID 28 (R): HA 3.728 3.728 3.968 -0.240 RESID 28 (R): CA 60.758 60.758 60.283 0.474 RESID 28 (R): CB 29.950 29.950 29.994 -0.044 RESID 28 (R): H 8.236 8.236 9.039 -0.803 RESID 29 (Q): N 117.309 117.309 117.865 -0.556 RESID 29 (Q): HA 4.153 4.153 4.305 -0.152 RESID 29 (Q): CA 60.013 60.013 59.069 0.944 RESID 29 (Q): CB 28.468 28.468 27.376 1.092 RESID 29 (Q): H 8.835 8.835 8.864 -0.029 RESID 30 (T): N 119.984 119.984 116.895 3.089 RESID 30 (T): HA 4.418 4.418 4.124 0.294 RESID 30 (T): CA 68.600 68.600 66.470 2.130 RESID 30 (T): CB 67.556 67.556 68.533 -0.977 RESID 30 (T): H 8.136 8.136 7.833 0.303 RESID 31 (I): N 118.828 118.828 121.849 -3.021 RESID 31 (I): HA 3.785 3.785 3.797 -0.012 RESID 31 (I): CA 61.929 61.929 63.989 -2.060 RESID 31 (I): CB 35.977 35.977 36.834 -0.857 RESID 31 (I): H 7.162 7.162 8.252 -1.090 RESID 32 (N): N 118.028 118.028 117.981 0.047 RESID 32 (N): HA 4.330 4.330 4.807 -0.477 RESID 32 (N): CA 58.195 58.195 55.200 2.995 RESID 32 (N): CB 40.145 40.145 37.683 2.462 RESID 32 (N): H 8.668 8.668 9.054 -0.386 RESID 33 (G): N 124.941 124.941 109.801 15.140 RESID 33 (G): H 8.656 8.656 8.009 0.647 RESID 34 (I): N 122.198 122.198 123.321 -1.123 RESID 34 (I): HA 4.284 4.284 3.702 0.582 RESID 34 (I): CA 65.540 65.540 65.489 0.051 RESID 34 (I): CB 39.186 39.186 38.071 1.115 RESID 34 (I): H 8.205 8.205 8.707 -0.502 RESID 35 (E): N 120.651 120.651 118.742 1.909 RESID 35 (E): HA 4.213 4.213 4.339 -0.126 RESID 35 (E): CA 60.592 60.592 58.419 2.174 RESID 35 (E): CB 29.752 29.752 29.329 0.423 RESID 35 (E): H 8.592 8.592 8.026 0.566 RESID 36 (K): N 115.995 115.995 119.013 -3.018 RESID 36 (K): HA 4.502 4.502 4.111 0.391 RESID 36 (K): CA 56.284 56.284 57.707 -1.423 RESID 36 (K): CB 32.839 32.839 33.310 -0.471 RESID 36 (K): H 8.111 8.111 7.683 0.428 RESID 37 (N): N 114.563 114.563 112.560 2.003 RESID 37 (N): HA 4.748 4.748 4.634 0.114 RESID 37 (N): CA 55.688 55.688 53.066 2.622 RESID 37 (N): CB 37.804 37.804 37.746 0.058 RESID 37 (N): H 8.223 8.223 8.503 -0.280 RESID 38 (K): N 115.051 115.051 120.910 -5.859 RESID 38 (K): HA 4.421 4.421 4.269 0.152 RESID 38 (K): CA 56.996 56.996 53.888 3.108 RESID 38 (K): CB 34.136 34.136 35.155 -1.019 RESID 38 (K): H 8.734 8.734 7.541 1.193 RESID 39 (Y): N 116.976 116.976 118.536 -1.560 RESID 39 (Y): HA 4.609 4.609 4.305 0.304 RESID 39 (Y): CA 56.377 56.377 57.111 -0.734 RESID 39 (Y): H 7.089 7.089 7.523 -0.434 RESID 40 (N): N 123.607 123.607 121.109 2.498 RESID 40 (N): CB 39.376 39.376 38.832 0.544 RESID 40 (N): H 8.862 8.862 8.439 0.423 RESID 41 (P): HA 3.789 3.789 4.486 -0.697 RESID 41 (P): CA 63.470 63.470 62.410 1.060 RESID 41 (P): CB 32.461 32.461 32.190 0.271 RESID 42 (S): N 125.650 125.650 114.530 11.120 RESID 42 (S): HA 4.556 4.556 4.209 0.347 RESID 42 (S): CA 58.198 58.198 58.008 0.190 RESID 42 (S): H 8.056 8.056 8.074 -0.018 RESID 43 (L): N 120.689 120.689 124.178 -3.489 RESID 43 (L): HA 3.913 3.913 3.984 -0.071 RESID 43 (L): CA 59.245 59.245 58.384 0.861 RESID 43 (L): H 9.296 9.296 8.690 0.606 RESID 44 (Q): N 115.960 115.960 119.161 -3.201 RESID 44 (Q): HA 3.697 3.697 4.149 -0.452 RESID 44 (Q): CA 60.872 60.872 59.194 1.678 RESID 44 (Q): CB 29.150 29.150 28.357 0.793 RESID 44 (Q): H 8.915 8.915 8.564 0.351 RESID 45 (L): N 119.431 119.431 120.243 -0.812 RESID 45 (L): HA 3.892 3.892 4.074 -0.182 RESID 45 (L): CA 55.524 55.524 57.800 -2.276 RESID 45 (L): H 8.093 8.093 8.105 -0.012 RESID 46 (A): N 120.497 120.497 122.348 -1.851 RESID 46 (A): HA 4.034 4.034 3.869 0.165 RESID 46 (A): CA 56.501 56.501 55.245 1.256 RESID 46 (A): CB 20.653 20.653 18.066 2.587 RESID 46 (A): H 8.512 8.512 8.577 -0.065 RESID 47 (L): N 116.461 116.461 119.161 -2.700 RESID 47 (L): HA 4.214 4.214 3.687 0.527 RESID 47 (L): CA 58.401 58.401 58.064 0.337 RESID 47 (L): H 8.675 8.675 8.711 -0.036 RESID 48 (K): N 120.970 120.970 120.235 0.735 RESID 48 (K): HA 3.580 3.580 4.288 -0.708 RESID 48 (K): CA 60.727 60.727 60.121 0.606 RESID 48 (K): CB 33.168 33.168 32.472 0.696 RESID 48 (K): H 8.053 8.053 8.469 -0.416 RESID 49 (I): N 120.407 120.407 120.514 -0.107 RESID 49 (I): HA 3.598 3.598 3.798 -0.200 RESID 49 (I): CA 68.102 68.102 65.730 2.372 RESID 49 (I): H 8.783 8.783 8.457 0.326 RESID 50 (A): N 120.445 120.445 123.568 -3.123 RESID 50 (A): HA 4.070 4.070 4.041 0.029 RESID 50 (A): CA 56.400 56.400 55.276 1.124 RESID 50 (A): CB 18.905 18.905 18.141 0.764 RESID 50 (A): H 8.182 8.182 8.456 -0.274 RESID 51 (Y): N 117.070 117.070 117.665 -0.595 RESID 51 (Y): HA 4.353 4.353 4.159 0.194 RESID 51 (Y): CA 62.353 62.353 61.479 0.874 RESID 51 (Y): H 8.170 8.170 8.280 -0.110 RESID 52 (Y): N 118.548 118.548 117.368 1.180 RESID 52 (Y): HA 4.304 4.304 4.314 -0.010 RESID 52 (Y): CA 63.808 63.808 61.371 2.437 RESID 52 (Y): H 9.079 9.079 8.398 0.681 RESID 53 (L): N 115.427 115.427 113.110 2.317 RESID 53 (L): HA 4.536 4.536 4.656 -0.120 RESID 53 (L): CA 55.044 55.044 54.965 0.079 RESID 53 (L): H 8.417 8.417 8.311 0.106 RESID 54 (N): N 122.105 122.105 117.492 4.613 RESID 54 (N): HA 4.449 4.449 4.464 -0.015 RESID 54 (N): CA 54.691 54.691 54.609 0.082 RESID 54 (N): CB 38.631 38.631 37.016 1.615 RESID 54 (N): H 8.090 8.090 8.272 -0.182 RESID 55 (T): N 114.929 114.929 115.647 -0.718 RESID 55 (T): HA 4.933 4.933 4.670 0.263 RESID 55 (T): CA 60.962 60.962 60.783 0.179 RESID 55 (T): CB 75.743 75.743 71.915 3.828 RESID 55 (T): H 8.255 8.255 8.178 0.077 RESID 56 (P): HA 4.596 4.596 4.548 0.048 RESID 56 (P): CA 63.604 63.604 62.417 1.187 RESID 56 (P): CB 32.919 32.919 32.589 0.330 RESID 57 (L): HA 4.070 4.070 4.090 -0.020 RESID 57 (L): CA 60.622 60.622 58.318 2.304 RESID 58 (E): N 123.143 123.143 117.621 5.522 RESID 58 (E): HA 4.874 4.874 4.038 0.836 RESID 58 (E): CA 59.499 59.499 59.160 0.339 RESID 58 (E): H 9.365 9.365 8.562 0.803 RESID 59 (D): N 117.681 117.681 117.841 -0.160 RESID 59 (D): HA 4.623 4.623 4.412 0.211 RESID 59 (D): CA 56.462 56.462 56.585 -0.123 RESID 59 (D): CB 40.891 40.891 41.081 -0.190 RESID 59 (D): H 8.014 8.014 7.615 0.399 RESID 60 (I): N 119.519 119.519 115.199 4.320 RESID 60 (I): H 8.209 8.209 7.424 0.785 RESID 61 (F): N 115.960 115.960 119.388 -3.428 RESID 61 (F): H 8.532 8.532 8.117 0.415 RESID 62 (Q): N 116.724 116.724 122.063 -5.339 RESID 62 (Q): H 8.752 8.752 8.099 0.653 RESID 63 (W): N 125.611 125.611 122.293 3.318 RESID 63 (W): H 9.476 9.476 7.762 1.714 RESID 64 (Q): N 127.087 127.087 124.794 2.293 RESID 64 (Q): HA 4.179 4.179 4.752 -0.573 RESID 64 (Q): CA 52.402 52.402 52.539 -0.137 RESID 64 (Q): CB 31.573 31.573 28.942 2.631 RESID 64 (Q): H 7.989 7.989 9.264 -1.275 RESID 65 (P): HA 4.682 4.682 4.560 0.122 RESID 65 (P): CA 62.514 62.514 64.528 -2.014 N HA C CA CB H RESID 3 (I): -18.960 0.137 ----- 1.683 2.031 0.310 RESID 4 (N): -1.655 ----- ----- ----- ----- 0.008 RESID 5 (N): 2.914 0.981 ----- -0.958 3.760 1.791 RESID 6 (L): -1.937 0.015 ----- 2.737 ----- 0.391 RESID 7 (K): -0.093 -0.192 ----- 2.281 2.215 1.248 RESID 8 (L): -3.889 0.088 ----- 0.848 2.574 0.145 RESID 9 (I): 0.059 0.156 ----- -1.039 0.371 0.978 RESID 10 (R): -0.415 -0.007 ----- 1.538 -0.887 0.463 RESID 11 (E): -3.728 0.063 ----- 0.942 1.052 -0.183 RESID 12 (K): 1.424 0.230 ----- 1.061 0.283 0.002 RESID 13 (K): 1.741 -0.063 ----- 0.156 -0.259 0.101 RESID 14 (K): -1.104 -0.013 ----- 1.093 -1.011 0.675 RESID 15 (I): -3.467 0.390 ----- 0.439 3.751 -1.163 RESID 16 (S): -0.255 0.088 ----- -0.330 ----- 0.011 RESID 17 (Q): -2.052 -0.306 ----- 2.529 1.335 0.512 RESID 18 (S): -1.368 ----- ----- ----- ----- 0.267 RESID 19 (E): 2.384 0.092 ----- 0.846 1.250 0.638 RESID 20 (L): -1.499 0.157 ----- 0.677 ----- 0.659 RESID 21 (A): -1.433 -0.166 ----- 1.224 -0.379 -0.267 RESID 22 (A): -3.488 0.299 ----- 0.832 0.031 0.050 RESID 23 (L): 0.393 0.434 ----- 1.141 ----- 0.044 RESID 24 (L): 0.006 0.139 ----- -0.217 ----- -0.462 RESID 25 (E): 1.917 -0.049 ----- 0.814 -0.220 0.079 RESID 26 (V): -4.267 0.397 ----- -0.345 ----- 0.359 RESID 27 (S): -1.626 0.238 ----- -1.241 -1.247 0.157 RESID 28 (R): -9.911 -0.240 ----- 0.474 -0.044 -0.803 RESID 29 (Q): -0.556 -0.152 ----- 0.944 1.092 -0.029 RESID 30 (T): 3.089 0.294 ----- 2.130 -0.977 0.303 RESID 31 (I): -3.021 -0.012 ----- -2.060 -0.857 -1.090 RESID 32 (N): 0.047 -0.477 ----- 2.995 2.462 -0.386 RESID 33 (G): 15.140 ----- ----- ----- ----- 0.647 RESID 34 (I): -1.123 0.582 ----- 0.051 1.115 -0.502 RESID 35 (E): 1.909 -0.126 ----- 2.174 0.423 0.566 RESID 36 (K): -3.018 0.391 ----- -1.423 -0.471 0.428 RESID 37 (N): 2.003 0.114 ----- 2.622 0.058 -0.280 RESID 38 (K): -5.859 0.152 ----- 3.108 -1.019 1.193 RESID 39 (Y): -1.560 0.304 ----- -0.734 ----- -0.434 RESID 40 (N): 2.498 ----- ----- ----- 0.544 0.423 RESID 41 (P): ----- -0.697 ----- 1.060 0.271 ----- RESID 42 (S): 11.120 0.347 ----- 0.190 ----- -0.018 RESID 43 (L): -3.489 -0.071 ----- 0.861 ----- 0.606 RESID 44 (Q): -3.201 -0.452 ----- 1.678 0.793 0.351 RESID 45 (L): -0.812 -0.182 ----- -2.276 ----- -0.012 RESID 46 (A): -1.851 0.165 ----- 1.256 2.587 -0.065 RESID 47 (L): -2.700 0.527 ----- 0.337 ----- -0.036 RESID 48 (K): 0.735 -0.708 ----- 0.606 0.696 -0.416 RESID 49 (I): -0.107 -0.200 ----- 2.372 ----- 0.326 RESID 50 (A): -3.123 0.029 ----- 1.124 0.764 -0.274 RESID 51 (Y): -0.595 0.194 ----- 0.874 ----- -0.110 RESID 52 (Y): 1.180 -0.010 ----- 2.437 ----- 0.681 RESID 53 (L): 2.317 -0.120 ----- 0.079 ----- 0.106 RESID 54 (N): 4.613 -0.015 ----- 0.082 1.615 -0.182 RESID 55 (T): -0.718 0.263 ----- 0.179 3.828 0.077 RESID 56 (P): ----- 0.048 ----- 1.187 0.330 ----- RESID 57 (L): ----- -0.020 ----- 2.304 ----- ----- RESID 58 (E): 5.522 0.836 ----- 0.339 ----- 0.803 RESID 59 (D): -0.160 0.211 ----- -0.123 -0.190 0.399 RESID 60 (I): 4.320 ----- ----- ----- ----- 0.785 RESID 61 (F): -3.428 ----- ----- ----- ----- 0.415 RESID 62 (Q): -5.339 ----- ----- ----- ----- 0.653 RESID 63 (W): 3.318 ----- ----- ----- ----- 1.714 RESID 64 (Q): 2.293 -0.573 ----- -0.137 2.631 -1.275 RESID 65 (P): ----- 0.122 ----- -2.014 ----- ----- DATA CS_STAT_INFO N RMS: 4.447 ppm Count: 60 Average Difference: 0.494 +/- 4.456 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 55 Average Difference: -0.066 +/- 0.323 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: 1.457 ppm Count: 55 Average Difference: -0.716 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 1.579 ppm Count: 39 Average Difference: -0.791 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 60 Average Difference: -0.215 +/- 0.615 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 119.994 3.208 RESID 2 (I): CB 40.032 40.032 39.451 0.581 RESID 2 (I): H 9.148 9.148 7.937 1.211 RESID 3 (I): N 108.681 108.681 126.515 -17.834 RESID 3 (I): HA 4.430 4.430 4.361 0.069 RESID 3 (I): CA 60.911 60.911 58.771 2.140 RESID 3 (I): CB 39.555 39.555 38.443 1.113 RESID 3 (I): H 9.416 9.416 8.889 0.527 RESID 4 (N): N 123.966 123.966 125.446 -1.480 RESID 4 (N): H 9.081 9.081 8.950 0.131 RESID 5 (N): N 120.745 120.745 121.917 -1.172 RESID 5 (N): HA 5.429 5.429 4.488 0.941 RESID 5 (N): CA 52.356 52.356 53.852 -1.496 RESID 5 (N): CB 40.713 40.713 36.534 4.179 RESID 5 (N): H 9.369 9.369 7.955 1.414 RESID 6 (L): N 120.594 120.594 122.817 -2.223 RESID 6 (L): HA 3.766 3.766 3.789 -0.023 RESID 6 (L): CA 60.599 60.599 58.162 2.437 RESID 6 (L): H 8.538 8.538 8.343 0.195 RESID 7 (K): N 118.177 118.177 117.745 0.432 RESID 7 (K): HA 3.908 3.908 4.105 -0.197 RESID 7 (K): CA 61.306 61.306 59.077 2.229 RESID 7 (K): CB 33.203 33.203 31.277 1.926 RESID 7 (K): H 8.940 8.940 7.785 1.155 RESID 8 (L): N 116.356 116.356 119.922 -3.566 RESID 8 (L): HA 4.172 4.172 4.064 0.108 RESID 8 (L): CA 58.290 58.290 57.592 0.699 RESID 8 (L): CB 42.928 42.928 40.714 2.214 RESID 8 (L): H 7.687 7.687 7.416 0.271 RESID 9 (I): N 119.134 119.134 118.089 1.045 RESID 9 (I): HA 3.813 3.813 3.717 0.096 RESID 9 (I): CA 63.858 63.858 64.768 -0.910 RESID 9 (I): CB 37.830 37.830 37.345 0.485 RESID 9 (I): H 8.225 8.225 7.278 0.947 RESID 10 (R): N 120.162 120.162 121.405 -1.243 RESID 10 (R): HA 3.879 3.879 3.909 -0.030 RESID 10 (R): CA 61.668 61.668 59.361 2.308 RESID 10 (R): CB 29.399 29.399 29.986 -0.587 RESID 10 (R): H 9.259 9.259 8.589 0.670 RESID 11 (E): N 115.878 115.878 118.206 -2.328 RESID 11 (E): HA 4.172 4.172 4.277 -0.105 RESID 11 (E): CA 60.286 60.286 58.154 2.132 RESID 11 (E): CB 29.814 29.814 28.951 0.863 RESID 11 (E): H 8.703 8.703 8.720 -0.017 RESID 12 (K): N 122.935 122.935 121.208 1.727 RESID 12 (K): HA 4.206 4.206 4.081 0.125 RESID 12 (K): CA 60.275 60.275 58.693 1.582 RESID 12 (K): CB 32.898 32.898 32.878 0.020 RESID 12 (K): H 8.256 8.256 7.609 0.647 RESID 13 (K): N 116.350 116.350 115.555 0.795 RESID 13 (K): HA 4.296 4.296 4.337 -0.041 RESID 13 (K): CA 55.931 55.931 55.829 0.102 RESID 13 (K): CB 32.449 32.449 32.729 -0.280 RESID 13 (K): H 7.813 7.813 7.584 0.229 RESID 14 (K): N 115.317 115.317 115.962 -0.645 RESID 14 (K): HA 3.963 3.963 4.055 -0.092 RESID 14 (K): CA 57.788 57.788 56.668 1.120 RESID 14 (K): CB 29.048 29.048 30.002 -0.954 RESID 14 (K): H 8.068 8.068 7.995 0.073 RESID 15 (I): N 118.373 118.373 119.963 -1.590 RESID 15 (I): HA 4.612 4.612 4.364 0.248 RESID 15 (I): CA 60.058 60.058 58.039 2.019 RESID 15 (I): CB 41.796 41.796 38.061 3.735 RESID 15 (I): H 7.573 7.573 8.723 -1.150 RESID 16 (S): N 125.057 125.057 121.177 3.880 RESID 16 (S): HA 4.566 4.566 4.482 0.084 RESID 16 (S): CA 57.781 57.781 57.523 0.258 RESID 16 (S): H 9.457 9.457 9.590 -0.133 RESID 17 (Q): N 120.197 120.197 126.977 -6.780 RESID 17 (Q): HA 3.778 3.778 4.109 -0.331 RESID 17 (Q): CA 62.662 62.662 59.299 3.363 RESID 17 (Q): CB 29.661 29.661 28.381 1.280 RESID 17 (Q): H 9.544 9.544 9.115 0.429 RESID 18 (S): N 112.998 112.998 115.748 -2.750 RESID 18 (S): H 8.985 8.985 8.080 0.905 RESID 19 (E): N 124.112 124.112 122.014 2.098 RESID 19 (E): HA 4.106 4.106 4.090 0.016 RESID 19 (E): CA 59.513 59.513 58.817 0.696 RESID 19 (E): CB 30.439 30.439 28.931 1.508 RESID 19 (E): H 8.349 8.349 8.376 -0.027 RESID 20 (L): N 119.955 119.955 121.783 -1.828 RESID 20 (L): HA 4.126 4.126 3.942 0.184 RESID 20 (L): CA 58.392 58.392 58.252 0.140 RESID 20 (L): H 8.321 8.321 8.388 -0.067 RESID 21 (A): N 119.830 119.830 121.367 -1.537 RESID 21 (A): HA 3.709 3.709 3.887 -0.178 RESID 21 (A): CA 56.272 56.272 55.088 1.184 RESID 21 (A): CB 17.735 17.735 17.969 -0.234 RESID 21 (A): H 8.595 8.595 8.585 0.010 RESID 22 (A): N 117.258 117.258 121.650 -4.392 RESID 22 (A): HA 4.263 4.263 4.045 0.218 RESID 22 (A): CA 55.509 55.509 54.665 0.844 RESID 22 (A): CB 18.530 18.530 18.311 0.219 RESID 22 (A): H 7.818 7.818 7.917 -0.099 RESID 23 (L): N 118.586 118.586 117.976 0.610 RESID 23 (L): HA 3.960 3.960 3.738 0.222 RESID 23 (L): CA 58.000 58.000 56.884 1.116 RESID 23 (L): H 7.537 7.537 8.003 -0.466 RESID 24 (L): N 114.488 114.488 114.103 0.385 RESID 24 (L): HA 4.263 4.263 4.060 0.203 RESID 24 (L): CA 55.694 55.694 55.997 -0.303 RESID 24 (L): H 7.448 7.448 7.968 -0.520 RESID 25 (E): N 114.895 114.895 114.028 0.867 RESID 25 (E): HA 3.965 3.965 4.011 -0.046 RESID 25 (E): CA 58.048 58.048 57.098 0.950 RESID 25 (E): CB 27.893 27.893 27.665 0.228 RESID 25 (E): H 8.028 8.028 8.113 -0.085 RESID 26 (V): N 109.697 109.697 113.249 -3.552 RESID 26 (V): HA 4.873 4.873 4.544 0.329 RESID 26 (V): CA 59.181 59.181 59.647 -0.466 RESID 26 (V): H 7.990 7.990 7.893 0.097 RESID 27 (S): N 114.369 114.369 116.018 -1.649 RESID 27 (S): HA 4.643 4.643 4.524 0.119 RESID 27 (S): CA 57.345 57.345 58.400 -1.055 RESID 27 (S): CB 63.110 63.110 64.099 -0.989 RESID 27 (S): H 8.633 8.633 8.310 0.323 RESID 28 (R): N 115.276 115.276 125.807 -10.531 RESID 28 (R): HA 3.728 3.728 3.968 -0.240 RESID 28 (R): CA 60.758 60.758 60.089 0.669 RESID 28 (R): CB 29.950 29.950 29.966 -0.016 RESID 28 (R): H 8.236 8.236 8.953 -0.717 RESID 29 (Q): N 117.309 117.309 117.350 -0.041 RESID 29 (Q): HA 4.153 4.153 4.118 0.035 RESID 29 (Q): CA 60.013 60.013 59.076 0.937 RESID 29 (Q): CB 28.468 28.468 27.573 0.895 RESID 29 (Q): H 8.835 8.835 8.909 -0.074 RESID 30 (T): N 119.984 119.984 113.272 6.712 RESID 30 (T): HA 4.418 4.418 4.121 0.297 RESID 30 (T): CA 68.600 68.600 65.469 3.131 RESID 30 (T): CB 67.556 67.556 68.689 -1.133 RESID 30 (T): H 8.136 8.136 7.927 0.209 RESID 31 (I): N 118.828 118.828 122.175 -3.347 RESID 31 (I): HA 3.785 3.785 3.812 -0.027 RESID 31 (I): CA 61.929 61.929 63.693 -1.764 RESID 31 (I): CB 35.977 35.977 36.996 -1.019 RESID 31 (I): H 7.162 7.162 7.598 -0.436 RESID 32 (N): N 118.028 118.028 117.625 0.403 RESID 32 (N): HA 4.330 4.330 4.701 -0.371 RESID 32 (N): CA 58.195 58.195 54.883 3.312 RESID 32 (N): CB 40.145 40.145 37.672 2.473 RESID 32 (N): H 8.668 8.668 9.114 -0.446 RESID 33 (G): N 124.941 124.941 109.870 15.071 RESID 33 (G): H 8.656 8.656 8.267 0.389 RESID 34 (I): N 122.198 122.198 122.767 -0.569 RESID 34 (I): HA 4.284 4.284 3.628 0.656 RESID 34 (I): CA 65.540 65.540 65.015 0.525 RESID 34 (I): CB 39.186 39.186 38.068 1.119 RESID 34 (I): H 8.205 8.205 8.418 -0.213 RESID 35 (E): N 120.651 120.651 118.596 2.055 RESID 35 (E): HA 4.213 4.213 4.182 0.031 RESID 35 (E): CA 60.592 60.592 58.862 1.730 RESID 35 (E): CB 29.752 29.752 29.065 0.687 RESID 35 (E): H 8.592 8.592 7.911 0.681 RESID 36 (K): N 115.995 115.995 118.227 -2.232 RESID 36 (K): HA 4.502 4.502 4.013 0.489 RESID 36 (K): CA 56.284 56.284 58.700 -2.416 RESID 36 (K): CB 32.839 32.839 33.359 -0.520 RESID 36 (K): H 8.111 8.111 7.574 0.537 RESID 37 (N): N 114.563 114.563 113.984 0.579 RESID 37 (N): HA 4.748 4.748 4.639 0.109 RESID 37 (N): CA 55.688 55.688 53.089 2.599 RESID 37 (N): CB 37.804 37.804 39.173 -1.369 RESID 37 (N): H 8.223 8.223 8.247 -0.024 RESID 38 (K): N 115.051 115.051 120.825 -5.774 RESID 38 (K): HA 4.421 4.421 4.203 0.218 RESID 38 (K): CA 56.996 56.996 54.835 2.161 RESID 38 (K): CB 34.136 34.136 34.780 -0.644 RESID 38 (K): H 8.734 8.734 8.176 0.558 RESID 39 (Y): N 116.976 116.976 119.464 -2.488 RESID 39 (Y): HA 4.609 4.609 4.294 0.315 RESID 39 (Y): CA 56.377 56.377 57.599 -1.222 RESID 39 (Y): H 7.089 7.089 7.505 -0.416 RESID 40 (N): N 123.607 123.607 122.805 0.802 RESID 40 (N): CB 39.376 39.376 38.447 0.929 RESID 40 (N): H 8.862 8.862 8.362 0.500 RESID 41 (P): HA 3.789 3.789 4.456 -0.667 RESID 41 (P): CA 63.470 63.470 62.969 0.501 RESID 41 (P): CB 32.461 32.461 31.943 0.518 RESID 42 (S): N 125.650 125.650 115.763 9.887 RESID 42 (S): HA 4.556 4.556 4.320 0.236 RESID 42 (S): CA 58.198 58.198 57.932 0.266 RESID 42 (S): H 8.056 8.056 8.229 -0.173 RESID 43 (L): N 120.689 120.689 126.196 -5.507 RESID 43 (L): HA 3.913 3.913 4.088 -0.175 RESID 43 (L): CA 59.245 59.245 58.557 0.688 RESID 43 (L): H 9.296 9.296 8.727 0.569 RESID 44 (Q): N 115.960 115.960 119.153 -3.193 RESID 44 (Q): HA 3.697 3.697 4.126 -0.429 RESID 44 (Q): CA 60.872 60.872 59.224 1.649 RESID 44 (Q): CB 29.150 29.150 28.329 0.821 RESID 44 (Q): H 8.915 8.915 8.611 0.304 RESID 45 (L): N 119.431 119.431 120.214 -0.783 RESID 45 (L): HA 3.892 3.892 4.090 -0.198 RESID 45 (L): CA 55.524 55.524 57.856 -2.333 RESID 45 (L): H 8.093 8.093 8.052 0.041 RESID 46 (A): N 120.497 120.497 122.666 -2.169 RESID 46 (A): HA 4.034 4.034 4.016 0.018 RESID 46 (A): CA 56.501 56.501 55.459 1.042 RESID 46 (A): CB 20.653 20.653 18.239 2.414 RESID 46 (A): H 8.512 8.512 8.898 -0.386 RESID 47 (L): N 116.461 116.461 119.072 -2.611 RESID 47 (L): HA 4.214 4.214 3.895 0.319 RESID 47 (L): CA 58.401 58.401 58.283 0.118 RESID 47 (L): H 8.675 8.675 8.907 -0.232 RESID 48 (K): N 120.970 120.970 120.342 0.628 RESID 48 (K): HA 3.580 3.580 4.205 -0.625 RESID 48 (K): CA 60.727 60.727 60.154 0.573 RESID 48 (K): CB 33.168 33.168 32.507 0.661 RESID 48 (K): H 8.053 8.053 8.345 -0.292 RESID 49 (I): N 120.407 120.407 120.837 -0.430 RESID 49 (I): HA 3.598 3.598 3.800 -0.202 RESID 49 (I): CA 68.102 68.102 65.730 2.373 RESID 49 (I): H 8.783 8.783 8.665 0.118 RESID 50 (A): N 120.445 120.445 123.640 -3.195 RESID 50 (A): HA 4.070 4.070 4.133 -0.063 RESID 50 (A): CA 56.400 56.400 55.442 0.958 RESID 50 (A): CB 18.905 18.905 18.340 0.565 RESID 50 (A): H 8.182 8.182 8.985 -0.803 RESID 51 (Y): N 117.070 117.070 120.434 -3.364 RESID 51 (Y): HA 4.353 4.353 4.031 0.322 RESID 51 (Y): CA 62.353 62.353 62.049 0.304 RESID 51 (Y): H 8.170 8.170 8.871 -0.701 RESID 52 (Y): N 118.548 118.548 116.732 1.816 RESID 52 (Y): HA 4.304 4.304 3.993 0.311 RESID 52 (Y): CA 63.808 63.808 61.891 1.917 RESID 52 (Y): H 9.079 9.079 8.654 0.425 RESID 53 (L): N 115.427 115.427 118.577 -3.150 RESID 53 (L): HA 4.536 4.536 4.030 0.506 RESID 53 (L): CA 55.044 55.044 56.748 -1.704 RESID 53 (L): H 8.417 8.417 8.692 -0.275 RESID 54 (N): N 122.105 122.105 109.729 12.376 RESID 54 (N): HA 4.449 4.449 4.451 -0.002 RESID 54 (N): CA 54.691 54.691 53.538 1.153 RESID 54 (N): CB 38.631 38.631 37.138 1.493 RESID 54 (N): H 8.090 8.090 8.755 -0.665 RESID 55 (T): N 114.929 114.929 115.155 -0.226 RESID 55 (T): HA 4.933 4.933 4.809 0.124 RESID 55 (T): CA 60.962 60.962 59.977 0.985 RESID 55 (T): CB 75.743 75.743 71.013 4.730 RESID 55 (T): H 8.255 8.255 8.124 0.131 RESID 56 (P): HA 4.596 4.596 4.623 -0.027 RESID 56 (P): CA 63.604 63.604 62.782 0.822 RESID 56 (P): CB 32.919 32.919 32.467 0.452 RESID 57 (L): HA 4.070 4.070 4.209 -0.139 RESID 57 (L): CA 60.622 60.622 58.528 2.094 RESID 58 (E): N 123.143 123.143 117.349 5.794 RESID 58 (E): HA 4.874 4.874 4.482 0.392 RESID 58 (E): CA 59.499 59.499 59.049 0.450 RESID 58 (E): H 9.365 9.365 8.456 0.909 RESID 59 (D): N 117.681 117.681 118.014 -0.333 RESID 59 (D): HA 4.623 4.623 4.492 0.131 RESID 59 (D): CA 56.462 56.462 56.500 -0.038 RESID 59 (D): CB 40.891 40.891 40.883 0.008 RESID 59 (D): H 8.014 8.014 7.658 0.356 RESID 60 (I): N 119.519 119.519 112.355 7.164 RESID 60 (I): H 8.209 8.209 7.379 0.830 RESID 61 (F): N 115.960 115.960 120.763 -4.803 RESID 61 (F): H 8.532 8.532 8.577 -0.045 RESID 62 (Q): N 116.724 116.724 121.749 -5.025 RESID 62 (Q): H 8.752 8.752 8.513 0.239 RESID 63 (W): N 125.611 125.611 123.274 2.337 RESID 63 (W): H 9.476 9.476 8.675 0.801 RESID 64 (Q): N 127.087 127.087 123.453 3.634 RESID 64 (Q): HA 4.179 4.179 4.781 -0.602 RESID 64 (Q): CA 52.402 52.402 52.952 -0.550 RESID 64 (Q): CB 31.573 31.573 29.813 1.760 RESID 64 (Q): H 7.989 7.989 9.122 -1.133 RESID 65 (P): HA 4.682 4.682 4.308 0.374 RESID 65 (P): CA 62.514 62.514 64.686 -2.171 N HA C CA CB H RESID 3 (I): -17.834 0.069 ----- 2.140 1.113 0.527 RESID 4 (N): -1.480 ----- ----- ----- ----- 0.131 RESID 5 (N): -1.172 0.941 ----- -1.496 4.179 1.414 RESID 6 (L): -2.223 -0.023 ----- 2.437 ----- 0.195 RESID 7 (K): 0.432 -0.197 ----- 2.229 1.926 1.155 RESID 8 (L): -3.566 0.108 ----- 0.699 2.214 0.271 RESID 9 (I): 1.045 0.096 ----- -0.910 0.485 0.947 RESID 10 (R): -1.243 -0.030 ----- 2.308 -0.587 0.670 RESID 11 (E): -2.328 -0.105 ----- 2.132 0.863 -0.017 RESID 12 (K): 1.727 0.125 ----- 1.582 0.020 0.647 RESID 13 (K): 0.795 -0.041 ----- 0.102 -0.280 0.229 RESID 14 (K): -0.645 -0.092 ----- 1.120 -0.954 0.073 RESID 15 (I): -1.590 0.248 ----- 2.019 3.735 -1.150 RESID 16 (S): 3.880 0.084 ----- 0.258 ----- -0.133 RESID 17 (Q): -6.780 -0.331 ----- 3.363 1.280 0.429 RESID 18 (S): -2.750 ----- ----- ----- ----- 0.905 RESID 19 (E): 2.098 0.016 ----- 0.696 1.508 -0.027 RESID 20 (L): -1.828 0.184 ----- 0.140 ----- -0.067 RESID 21 (A): -1.537 -0.178 ----- 1.184 -0.234 0.010 RESID 22 (A): -4.392 0.218 ----- 0.844 0.219 -0.099 RESID 23 (L): 0.610 0.222 ----- 1.116 ----- -0.466 RESID 24 (L): 0.385 0.203 ----- -0.303 ----- -0.520 RESID 25 (E): 0.867 -0.046 ----- 0.950 0.228 -0.085 RESID 26 (V): -3.552 0.329 ----- -0.466 ----- 0.097 RESID 27 (S): -1.649 0.119 ----- -1.055 -0.989 0.323 RESID 28 (R): -10.531 -0.240 ----- 0.669 -0.016 -0.717 RESID 29 (Q): -0.041 0.035 ----- 0.937 0.895 -0.074 RESID 30 (T): 6.712 0.297 ----- 3.131 -1.133 0.209 RESID 31 (I): -3.347 -0.027 ----- -1.764 -1.019 -0.436 RESID 32 (N): 0.403 -0.371 ----- 3.312 2.473 -0.446 RESID 33 (G): 15.071 ----- ----- ----- ----- 0.389 RESID 34 (I): -0.569 0.656 ----- 0.525 1.119 -0.213 RESID 35 (E): 2.055 0.031 ----- 1.730 0.687 0.681 RESID 36 (K): -2.232 0.489 ----- -2.416 -0.520 0.537 RESID 37 (N): 0.579 0.109 ----- 2.599 -1.369 -0.024 RESID 38 (K): -5.774 0.218 ----- 2.161 -0.644 0.558 RESID 39 (Y): -2.488 0.315 ----- -1.222 ----- -0.416 RESID 40 (N): 0.802 ----- ----- ----- 0.929 0.500 RESID 41 (P): ----- -0.667 ----- 0.501 0.518 ----- RESID 42 (S): 9.887 0.236 ----- 0.266 ----- -0.173 RESID 43 (L): -5.507 -0.175 ----- 0.688 ----- 0.569 RESID 44 (Q): -3.193 -0.429 ----- 1.649 0.821 0.304 RESID 45 (L): -0.783 -0.198 ----- -2.333 ----- 0.041 RESID 46 (A): -2.169 0.018 ----- 1.042 2.414 -0.386 RESID 47 (L): -2.611 0.319 ----- 0.118 ----- -0.232 RESID 48 (K): 0.628 -0.625 ----- 0.573 0.661 -0.292 RESID 49 (I): -0.430 -0.202 ----- 2.373 ----- 0.118 RESID 50 (A): -3.195 -0.063 ----- 0.958 0.565 -0.803 RESID 51 (Y): -3.364 0.322 ----- 0.304 ----- -0.701 RESID 52 (Y): 1.816 0.311 ----- 1.917 ----- 0.425 RESID 53 (L): -3.150 0.506 ----- -1.704 ----- -0.275 RESID 54 (N): 12.376 -0.002 ----- 1.153 1.493 -0.665 RESID 55 (T): -0.226 0.124 ----- 0.985 4.730 0.131 RESID 56 (P): ----- -0.027 ----- 0.822 0.452 ----- RESID 57 (L): ----- -0.139 ----- 2.094 ----- ----- RESID 58 (E): 5.794 0.392 ----- 0.450 ----- 0.909 RESID 59 (D): -0.333 0.131 ----- -0.038 0.008 0.356 RESID 60 (I): 7.164 ----- ----- ----- ----- 0.830 RESID 61 (F): -4.803 ----- ----- ----- ----- -0.045 RESID 62 (Q): -5.025 ----- ----- ----- ----- 0.239 RESID 63 (W): 2.337 ----- ----- ----- ----- 0.801 RESID 64 (Q): 3.634 -0.602 ----- -0.550 1.760 -1.133 RESID 65 (P): ----- 0.374 ----- -2.171 ----- ----- DATA CS_STAT_INFO N RMS: 4.855 ppm Count: 60 Average Difference: 0.501 +/- 4.870 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 55 Average Difference: -0.055 +/- 0.301 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: 1.583 ppm Count: 55 Average Difference: -0.724 +/- 1.420 ppm DATA CS_STAT_INFO CB RMS: 1.591 ppm Count: 39 Average Difference: -0.773 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 60 Average Difference: -0.121 +/- 0.552 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 120.868 2.334 RESID 2 (I): CB 40.032 40.032 39.433 0.599 RESID 2 (I): H 9.148 9.148 8.265 0.883 RESID 3 (I): N 108.681 108.681 128.329 -19.648 RESID 3 (I): HA 4.430 4.430 3.991 0.439 RESID 3 (I): CA 60.911 60.911 60.021 0.890 RESID 3 (I): CB 39.555 39.555 34.498 5.057 RESID 3 (I): H 9.416 9.416 8.778 0.638 RESID 4 (N): N 123.966 123.966 125.347 -1.381 RESID 4 (N): H 9.081 9.081 9.014 0.067 RESID 5 (N): N 120.745 120.745 117.090 3.655 RESID 5 (N): HA 5.429 5.429 4.543 0.886 RESID 5 (N): CA 52.356 52.356 52.924 -0.568 RESID 5 (N): CB 40.713 40.713 37.890 2.823 RESID 5 (N): H 9.369 9.369 8.479 0.890 RESID 6 (L): N 120.594 120.594 121.643 -1.049 RESID 6 (L): HA 3.766 3.766 3.719 0.047 RESID 6 (L): CA 60.599 60.599 57.903 2.696 RESID 6 (L): H 8.538 8.538 7.139 1.399 RESID 7 (K): N 118.177 118.177 118.424 -0.247 RESID 7 (K): HA 3.908 3.908 3.988 -0.080 RESID 7 (K): CA 61.306 61.306 59.269 2.037 RESID 7 (K): CB 33.203 33.203 31.036 2.167 RESID 7 (K): H 8.940 8.940 7.513 1.427 RESID 8 (L): N 116.356 116.356 119.923 -3.567 RESID 8 (L): HA 4.172 4.172 4.063 0.109 RESID 8 (L): CA 58.290 58.290 56.748 1.542 RESID 8 (L): CB 42.928 42.928 40.920 2.008 RESID 8 (L): H 7.687 7.687 7.439 0.248 RESID 9 (I): N 119.134 119.134 118.780 0.354 RESID 9 (I): HA 3.813 3.813 3.508 0.305 RESID 9 (I): CA 63.858 63.858 65.739 -1.881 RESID 9 (I): CB 37.830 37.830 37.622 0.208 RESID 9 (I): H 8.225 8.225 7.416 0.809 RESID 10 (R): N 120.162 120.162 121.081 -0.919 RESID 10 (R): HA 3.879 3.879 3.896 -0.017 RESID 10 (R): CA 61.668 61.668 59.538 2.130 RESID 10 (R): CB 29.399 29.399 30.165 -0.766 RESID 10 (R): H 9.259 9.259 8.629 0.630 RESID 11 (E): N 115.878 115.878 118.652 -2.774 RESID 11 (E): HA 4.172 4.172 4.152 0.020 RESID 11 (E): CA 60.286 60.286 58.644 1.642 RESID 11 (E): CB 29.814 29.814 28.880 0.934 RESID 11 (E): H 8.703 8.703 8.902 -0.199 RESID 12 (K): N 122.935 122.935 122.143 0.792 RESID 12 (K): HA 4.206 4.206 3.974 0.232 RESID 12 (K): CA 60.275 60.275 59.759 0.516 RESID 12 (K): CB 32.898 32.898 32.409 0.489 RESID 12 (K): H 8.256 8.256 8.337 -0.081 RESID 13 (K): N 116.350 116.350 116.701 -0.351 RESID 13 (K): HA 4.296 4.296 4.219 0.077 RESID 13 (K): CA 55.931 55.931 56.890 -0.959 RESID 13 (K): CB 32.449 32.449 32.655 -0.206 RESID 13 (K): H 7.813 7.813 7.588 0.225 RESID 14 (K): N 115.317 115.317 114.250 1.067 RESID 14 (K): HA 3.963 3.963 4.030 -0.067 RESID 14 (K): CA 57.788 57.788 56.408 1.380 RESID 14 (K): CB 29.048 29.048 29.285 -0.237 RESID 14 (K): H 8.068 8.068 7.585 0.483 RESID 15 (I): N 118.373 118.373 120.579 -2.206 RESID 15 (I): HA 4.612 4.612 4.168 0.444 RESID 15 (I): CA 60.058 60.058 58.571 1.487 RESID 15 (I): CB 41.796 41.796 38.200 3.596 RESID 15 (I): H 7.573 7.573 8.657 -1.084 RESID 16 (S): N 125.057 125.057 122.181 2.876 RESID 16 (S): HA 4.566 4.566 4.618 -0.052 RESID 16 (S): CA 57.781 57.781 58.169 -0.388 RESID 16 (S): H 9.457 9.457 8.878 0.579 RESID 17 (Q): N 120.197 120.197 124.015 -3.818 RESID 17 (Q): HA 3.778 3.778 4.005 -0.227 RESID 17 (Q): CA 62.662 62.662 59.761 2.901 RESID 17 (Q): CB 29.661 29.661 28.300 1.361 RESID 17 (Q): H 9.544 9.544 9.036 0.508 RESID 18 (S): N 112.998 112.998 116.030 -3.032 RESID 18 (S): H 8.985 8.985 8.637 0.348 RESID 19 (E): N 124.112 124.112 121.886 2.226 RESID 19 (E): HA 4.106 4.106 4.053 0.053 RESID 19 (E): CA 59.513 59.513 58.883 0.630 RESID 19 (E): CB 30.439 30.439 29.379 1.060 RESID 19 (E): H 8.349 8.349 8.102 0.247 RESID 20 (L): N 119.955 119.955 122.080 -2.125 RESID 20 (L): HA 4.126 4.126 3.997 0.129 RESID 20 (L): CA 58.392 58.392 58.014 0.378 RESID 20 (L): H 8.321 8.321 8.003 0.318 RESID 21 (A): N 119.830 119.830 120.971 -1.141 RESID 21 (A): HA 3.709 3.709 3.886 -0.177 RESID 21 (A): CA 56.272 56.272 55.079 1.193 RESID 21 (A): CB 17.735 17.735 17.983 -0.248 RESID 21 (A): H 8.595 8.595 8.789 -0.194 RESID 22 (A): N 117.258 117.258 121.175 -3.917 RESID 22 (A): HA 4.263 4.263 3.966 0.297 RESID 22 (A): CA 55.509 55.509 54.800 0.709 RESID 22 (A): CB 18.530 18.530 18.507 0.023 RESID 22 (A): H 7.818 7.818 7.799 0.019 RESID 23 (L): N 118.586 118.586 118.006 0.580 RESID 23 (L): HA 3.960 3.960 3.749 0.211 RESID 23 (L): CA 58.000 58.000 57.123 0.877 RESID 23 (L): H 7.537 7.537 7.796 -0.259 RESID 24 (L): N 114.488 114.488 114.133 0.355 RESID 24 (L): HA 4.263 4.263 4.131 0.132 RESID 24 (L): CA 55.694 55.694 55.349 0.346 RESID 24 (L): H 7.448 7.448 7.899 -0.451 RESID 25 (E): N 114.895 114.895 112.901 1.994 RESID 25 (E): HA 3.965 3.965 3.972 -0.007 RESID 25 (E): CA 58.048 58.048 57.354 0.694 RESID 25 (E): CB 27.893 27.893 27.349 0.544 RESID 25 (E): H 8.028 8.028 7.689 0.339 RESID 26 (V): N 109.697 109.697 112.334 -2.637 RESID 26 (V): HA 4.873 4.873 4.464 0.409 RESID 26 (V): CA 59.181 59.181 59.459 -0.278 RESID 26 (V): H 7.990 7.990 7.522 0.468 RESID 27 (S): N 114.369 114.369 116.013 -1.644 RESID 27 (S): HA 4.643 4.643 4.521 0.122 RESID 27 (S): CA 57.345 57.345 57.249 0.096 RESID 27 (S): CB 63.110 63.110 64.370 -1.260 RESID 27 (S): H 8.633 8.633 8.358 0.275 RESID 28 (R): N 115.276 115.276 125.957 -10.681 RESID 28 (R): HA 3.728 3.728 3.878 -0.150 RESID 28 (R): CA 60.758 60.758 60.334 0.424 RESID 28 (R): CB 29.950 29.950 30.023 -0.072 RESID 28 (R): H 8.236 8.236 8.972 -0.736 RESID 29 (Q): N 117.309 117.309 115.333 1.976 RESID 29 (Q): HA 4.153 4.153 4.031 0.122 RESID 29 (Q): CA 60.013 60.013 58.989 1.024 RESID 29 (Q): CB 28.468 28.468 27.492 0.976 RESID 29 (Q): H 8.835 8.835 8.786 0.049 RESID 30 (T): N 119.984 119.984 113.975 6.009 RESID 30 (T): HA 4.418 4.418 3.972 0.446 RESID 30 (T): CA 68.600 68.600 65.362 3.238 RESID 30 (T): CB 67.556 67.556 68.453 -0.897 RESID 30 (T): H 8.136 8.136 7.475 0.661 RESID 31 (I): N 118.828 118.828 122.440 -3.612 RESID 31 (I): HA 3.785 3.785 3.744 0.041 RESID 31 (I): CA 61.929 61.929 63.633 -1.704 RESID 31 (I): CB 35.977 35.977 36.934 -0.957 RESID 31 (I): H 7.162 7.162 7.974 -0.812 RESID 32 (N): N 118.028 118.028 117.370 0.658 RESID 32 (N): HA 4.330 4.330 4.787 -0.457 RESID 32 (N): CA 58.195 58.195 55.292 2.903 RESID 32 (N): CB 40.145 40.145 37.532 2.613 RESID 32 (N): H 8.668 8.668 9.057 -0.389 RESID 33 (G): N 124.941 124.941 109.076 15.865 RESID 33 (G): H 8.656 8.656 7.397 1.259 RESID 34 (I): N 122.198 122.198 123.106 -0.908 RESID 34 (I): HA 4.284 4.284 3.849 0.435 RESID 34 (I): CA 65.540 65.540 64.262 1.278 RESID 34 (I): CB 39.186 39.186 38.106 1.080 RESID 34 (I): H 8.205 8.205 8.099 0.106 RESID 35 (E): N 120.651 120.651 116.023 4.628 RESID 35 (E): HA 4.213 4.213 4.318 -0.105 RESID 35 (E): CA 60.592 60.592 58.692 1.900 RESID 35 (E): CB 29.752 29.752 29.371 0.381 RESID 35 (E): H 8.592 8.592 7.904 0.688 RESID 36 (K): N 115.995 115.995 118.213 -2.218 RESID 36 (K): HA 4.502 4.502 4.237 0.265 RESID 36 (K): CA 56.284 56.284 58.093 -1.810 RESID 36 (K): CB 32.839 32.839 33.579 -0.740 RESID 36 (K): H 8.111 8.111 7.848 0.263 RESID 37 (N): N 114.563 114.563 111.261 3.302 RESID 37 (N): HA 4.748 4.748 4.685 0.063 RESID 37 (N): CA 55.688 55.688 53.199 2.490 RESID 37 (N): CB 37.804 37.804 40.160 -2.356 RESID 37 (N): H 8.223 8.223 8.318 -0.095 RESID 38 (K): N 115.051 115.051 122.361 -7.310 RESID 38 (K): HA 4.421 4.421 4.051 0.370 RESID 38 (K): CA 56.996 56.996 56.000 0.996 RESID 38 (K): CB 34.136 34.136 33.016 1.120 RESID 38 (K): H 8.734 8.734 8.075 0.659 RESID 39 (Y): N 116.976 116.976 121.279 -4.303 RESID 39 (Y): HA 4.609 4.609 4.239 0.370 RESID 39 (Y): CA 56.377 56.377 57.943 -1.566 RESID 39 (Y): H 7.089 7.089 8.150 -1.061 RESID 40 (N): N 123.607 123.607 121.671 1.936 RESID 40 (N): CB 39.376 39.376 38.403 0.973 RESID 40 (N): H 8.862 8.862 8.418 0.444 RESID 41 (P): HA 3.789 3.789 4.434 -0.645 RESID 41 (P): CA 63.470 63.470 62.823 0.647 RESID 41 (P): CB 32.461 32.461 32.006 0.455 RESID 42 (S): N 125.650 125.650 115.960 9.690 RESID 42 (S): HA 4.556 4.556 4.293 0.263 RESID 42 (S): CA 58.198 58.198 58.042 0.156 RESID 42 (S): H 8.056 8.056 8.236 -0.180 RESID 43 (L): N 120.689 120.689 124.897 -4.208 RESID 43 (L): HA 3.913 3.913 4.102 -0.189 RESID 43 (L): CA 59.245 59.245 58.548 0.696 RESID 43 (L): H 9.296 9.296 8.816 0.480 RESID 44 (Q): N 115.960 115.960 119.245 -3.285 RESID 44 (Q): HA 3.697 3.697 4.180 -0.483 RESID 44 (Q): CA 60.872 60.872 59.276 1.596 RESID 44 (Q): CB 29.150 29.150 28.376 0.774 RESID 44 (Q): H 8.915 8.915 8.643 0.272 RESID 45 (L): N 119.431 119.431 120.326 -0.895 RESID 45 (L): HA 3.892 3.892 4.104 -0.212 RESID 45 (L): CA 55.524 55.524 57.813 -2.289 RESID 45 (L): H 8.093 8.093 8.052 0.041 RESID 46 (A): N 120.497 120.497 122.632 -2.135 RESID 46 (A): HA 4.034 4.034 4.042 -0.008 RESID 46 (A): CA 56.501 56.501 55.455 1.046 RESID 46 (A): CB 20.653 20.653 18.296 2.357 RESID 46 (A): H 8.512 8.512 8.884 -0.372 RESID 47 (L): N 116.461 116.461 119.026 -2.565 RESID 47 (L): HA 4.214 4.214 3.661 0.553 RESID 47 (L): CA 58.401 58.401 58.182 0.219 RESID 47 (L): H 8.675 8.675 8.910 -0.235 RESID 48 (K): N 120.970 120.970 120.334 0.636 RESID 48 (K): HA 3.580 3.580 4.285 -0.705 RESID 48 (K): CA 60.727 60.727 60.177 0.550 RESID 48 (K): CB 33.168 33.168 32.545 0.623 RESID 48 (K): H 8.053 8.053 8.478 -0.425 RESID 49 (I): N 120.407 120.407 120.535 -0.128 RESID 49 (I): HA 3.598 3.598 3.752 -0.154 RESID 49 (I): CA 68.102 68.102 65.555 2.547 RESID 49 (I): H 8.783 8.783 8.618 0.165 RESID 50 (A): N 120.445 120.445 123.608 -3.163 RESID 50 (A): HA 4.070 4.070 4.073 -0.003 RESID 50 (A): CA 56.400 56.400 55.071 1.329 RESID 50 (A): CB 18.905 18.905 18.148 0.757 RESID 50 (A): H 8.182 8.182 8.604 -0.422 RESID 51 (Y): N 117.070 117.070 118.079 -1.009 RESID 51 (Y): HA 4.353 4.353 4.135 0.218 RESID 51 (Y): CA 62.353 62.353 61.023 1.330 RESID 51 (Y): H 8.170 8.170 8.309 -0.139 RESID 52 (Y): N 118.548 118.548 117.246 1.302 RESID 52 (Y): HA 4.304 4.304 4.287 0.017 RESID 52 (Y): CA 63.808 63.808 61.626 2.182 RESID 52 (Y): H 9.079 9.079 8.620 0.459 RESID 53 (L): N 115.427 115.427 118.031 -2.604 RESID 53 (L): HA 4.536 4.536 4.362 0.174 RESID 53 (L): CA 55.044 55.044 55.605 -0.561 RESID 53 (L): H 8.417 8.417 8.426 -0.009 RESID 54 (N): N 122.105 122.105 116.759 5.346 RESID 54 (N): HA 4.449 4.449 4.482 -0.033 RESID 54 (N): CA 54.691 54.691 54.282 0.409 RESID 54 (N): CB 38.631 38.631 37.051 1.580 RESID 54 (N): H 8.090 8.090 7.724 0.366 RESID 55 (T): N 114.929 114.929 115.459 -0.530 RESID 55 (T): HA 4.933 4.933 4.727 0.206 RESID 55 (T): CA 60.962 60.962 60.495 0.467 RESID 55 (T): CB 75.743 75.743 71.186 4.557 RESID 55 (T): H 8.255 8.255 8.370 -0.115 RESID 56 (P): HA 4.596 4.596 4.425 0.171 RESID 56 (P): CA 63.604 63.604 62.499 1.105 RESID 56 (P): CB 32.919 32.919 32.327 0.592 RESID 57 (L): HA 4.070 4.070 4.032 0.038 RESID 57 (L): CA 60.622 60.622 58.074 2.548 RESID 58 (E): N 123.143 123.143 118.460 4.683 RESID 58 (E): HA 4.874 4.874 4.042 0.832 RESID 58 (E): CA 59.499 59.499 59.150 0.349 RESID 58 (E): H 9.365 9.365 8.834 0.531 RESID 59 (D): N 117.681 117.681 118.383 -0.702 RESID 59 (D): HA 4.623 4.623 4.424 0.199 RESID 59 (D): CA 56.462 56.462 56.401 0.061 RESID 59 (D): CB 40.891 40.891 41.117 -0.226 RESID 59 (D): H 8.014 8.014 7.669 0.345 RESID 60 (I): N 119.519 119.519 115.316 4.203 RESID 60 (I): H 8.209 8.209 7.697 0.512 RESID 61 (F): N 115.960 115.960 112.665 3.295 RESID 61 (F): H 8.532 8.532 7.895 0.637 RESID 62 (Q): N 116.724 116.724 117.668 -0.944 RESID 62 (Q): H 8.752 8.752 8.474 0.278 RESID 63 (W): N 125.611 125.611 122.609 3.002 RESID 63 (W): H 9.476 9.476 8.458 1.018 RESID 64 (Q): N 127.087 127.087 115.883 11.204 RESID 64 (Q): HA 4.179 4.179 4.084 0.095 RESID 64 (Q): CA 52.402 52.402 55.987 -3.585 RESID 64 (Q): CB 31.573 31.573 26.710 4.863 RESID 64 (Q): H 7.989 7.989 8.342 -0.353 RESID 65 (P): HA 4.682 4.682 3.922 0.760 RESID 65 (P): CA 62.514 62.514 63.429 -0.915 N HA C CA CB H RESID 3 (I): -19.648 0.439 ----- 0.890 5.057 0.638 RESID 4 (N): -1.381 ----- ----- ----- ----- 0.067 RESID 5 (N): 3.655 0.886 ----- -0.568 2.823 0.890 RESID 6 (L): -1.049 0.047 ----- 2.696 ----- 1.399 RESID 7 (K): -0.247 -0.080 ----- 2.037 2.167 1.427 RESID 8 (L): -3.567 0.109 ----- 1.542 2.008 0.248 RESID 9 (I): 0.354 0.305 ----- -1.881 0.208 0.809 RESID 10 (R): -0.919 -0.017 ----- 2.130 -0.766 0.630 RESID 11 (E): -2.774 0.020 ----- 1.642 0.934 -0.199 RESID 12 (K): 0.792 0.232 ----- 0.516 0.489 -0.081 RESID 13 (K): -0.351 0.077 ----- -0.959 -0.206 0.225 RESID 14 (K): 1.067 -0.067 ----- 1.380 -0.237 0.483 RESID 15 (I): -2.206 0.444 ----- 1.487 3.596 -1.084 RESID 16 (S): 2.876 -0.052 ----- -0.388 ----- 0.579 RESID 17 (Q): -3.818 -0.227 ----- 2.901 1.361 0.508 RESID 18 (S): -3.032 ----- ----- ----- ----- 0.348 RESID 19 (E): 2.226 0.053 ----- 0.630 1.060 0.247 RESID 20 (L): -2.125 0.129 ----- 0.378 ----- 0.318 RESID 21 (A): -1.141 -0.177 ----- 1.193 -0.248 -0.194 RESID 22 (A): -3.917 0.297 ----- 0.709 0.023 0.019 RESID 23 (L): 0.580 0.211 ----- 0.877 ----- -0.259 RESID 24 (L): 0.355 0.132 ----- 0.346 ----- -0.451 RESID 25 (E): 1.994 -0.007 ----- 0.694 0.544 0.339 RESID 26 (V): -2.637 0.409 ----- -0.278 ----- 0.468 RESID 27 (S): -1.644 0.122 ----- 0.096 -1.260 0.275 RESID 28 (R): -10.681 -0.150 ----- 0.424 -0.072 -0.736 RESID 29 (Q): 1.976 0.122 ----- 1.024 0.976 0.049 RESID 30 (T): 6.009 0.446 ----- 3.238 -0.897 0.661 RESID 31 (I): -3.612 0.041 ----- -1.704 -0.957 -0.812 RESID 32 (N): 0.658 -0.457 ----- 2.903 2.613 -0.389 RESID 33 (G): 15.865 ----- ----- ----- ----- 1.259 RESID 34 (I): -0.908 0.435 ----- 1.278 1.080 0.106 RESID 35 (E): 4.628 -0.105 ----- 1.900 0.381 0.688 RESID 36 (K): -2.218 0.265 ----- -1.810 -0.740 0.263 RESID 37 (N): 3.302 0.063 ----- 2.490 -2.356 -0.095 RESID 38 (K): -7.310 0.370 ----- 0.996 1.120 0.659 RESID 39 (Y): -4.303 0.370 ----- -1.566 ----- -1.061 RESID 40 (N): 1.936 ----- ----- ----- 0.973 0.444 RESID 41 (P): ----- -0.645 ----- 0.647 0.455 ----- RESID 42 (S): 9.690 0.263 ----- 0.156 ----- -0.180 RESID 43 (L): -4.208 -0.189 ----- 0.696 ----- 0.480 RESID 44 (Q): -3.285 -0.483 ----- 1.596 0.774 0.272 RESID 45 (L): -0.895 -0.212 ----- -2.289 ----- 0.041 RESID 46 (A): -2.135 -0.008 ----- 1.046 2.357 -0.372 RESID 47 (L): -2.565 0.553 ----- 0.219 ----- -0.235 RESID 48 (K): 0.636 -0.705 ----- 0.550 0.623 -0.425 RESID 49 (I): -0.128 -0.154 ----- 2.547 ----- 0.165 RESID 50 (A): -3.163 -0.003 ----- 1.329 0.757 -0.422 RESID 51 (Y): -1.009 0.218 ----- 1.330 ----- -0.139 RESID 52 (Y): 1.302 0.017 ----- 2.182 ----- 0.459 RESID 53 (L): -2.604 0.174 ----- -0.561 ----- -0.009 RESID 54 (N): 5.346 -0.033 ----- 0.409 1.580 0.366 RESID 55 (T): -0.530 0.206 ----- 0.467 4.557 -0.115 RESID 56 (P): ----- 0.171 ----- 1.105 0.592 ----- RESID 57 (L): ----- 0.038 ----- 2.548 ----- ----- RESID 58 (E): 4.683 0.832 ----- 0.349 ----- 0.531 RESID 59 (D): -0.702 0.199 ----- 0.061 -0.226 0.345 RESID 60 (I): 4.203 ----- ----- ----- ----- 0.512 RESID 61 (F): 3.295 ----- ----- ----- ----- 0.637 RESID 62 (Q): -0.944 ----- ----- ----- ----- 0.278 RESID 63 (W): 3.002 ----- ----- ----- ----- 1.018 RESID 64 (Q): 11.204 0.095 ----- -3.585 4.863 -0.353 RESID 65 (P): ----- 0.760 ----- -0.915 ----- ----- DATA CS_STAT_INFO N RMS: 4.849 ppm Count: 60 Average Difference: 0.128 +/- 4.888 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 55 Average Difference: -0.105 +/- 0.313 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: 1.548 ppm Count: 55 Average Difference: -0.675 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 1.868 ppm Count: 39 Average Difference: -0.939 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 60 Average Difference: -0.207 +/- 0.535 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 119.952 3.250 RESID 2 (I): CB 40.032 40.032 40.547 -0.515 RESID 2 (I): H 9.148 9.148 7.804 1.344 RESID 3 (I): N 108.681 108.681 127.268 -18.587 RESID 3 (I): HA 4.430 4.430 4.251 0.179 RESID 3 (I): CA 60.911 60.911 59.261 1.649 RESID 3 (I): CB 39.555 39.555 37.858 1.697 RESID 3 (I): H 9.416 9.416 9.428 -0.012 RESID 4 (N): N 123.966 123.966 126.077 -2.111 RESID 4 (N): H 9.081 9.081 8.980 0.101 RESID 5 (N): N 120.745 120.745 118.317 2.428 RESID 5 (N): HA 5.429 5.429 4.478 0.951 RESID 5 (N): CA 52.356 52.356 53.385 -1.029 RESID 5 (N): CB 40.713 40.713 37.700 3.013 RESID 5 (N): H 9.369 9.369 7.586 1.783 RESID 6 (L): N 120.594 120.594 121.961 -1.367 RESID 6 (L): HA 3.766 3.766 3.804 -0.038 RESID 6 (L): CA 60.599 60.599 57.967 2.632 RESID 6 (L): H 8.538 8.538 7.494 1.044 RESID 7 (K): N 118.177 118.177 117.935 0.242 RESID 7 (K): HA 3.908 3.908 3.903 0.005 RESID 7 (K): CA 61.306 61.306 59.184 2.122 RESID 7 (K): CB 33.203 33.203 31.135 2.068 RESID 7 (K): H 8.940 8.940 7.485 1.455 RESID 8 (L): N 116.356 116.356 119.303 -2.947 RESID 8 (L): HA 4.172 4.172 4.134 0.038 RESID 8 (L): CA 58.290 58.290 56.977 1.313 RESID 8 (L): CB 42.928 42.928 40.478 2.450 RESID 8 (L): H 7.687 7.687 7.571 0.116 RESID 9 (I): N 119.134 119.134 118.987 0.147 RESID 9 (I): HA 3.813 3.813 3.572 0.241 RESID 9 (I): CA 63.858 63.858 65.434 -1.576 RESID 9 (I): CB 37.830 37.830 37.426 0.404 RESID 9 (I): H 8.225 8.225 7.553 0.672 RESID 10 (R): N 120.162 120.162 120.486 -0.324 RESID 10 (R): HA 3.879 3.879 3.904 -0.025 RESID 10 (R): CA 61.668 61.668 59.755 1.913 RESID 10 (R): CB 29.399 29.399 29.994 -0.595 RESID 10 (R): H 9.259 9.259 8.474 0.785 RESID 11 (E): N 115.878 115.878 118.063 -2.185 RESID 11 (E): HA 4.172 4.172 4.123 0.049 RESID 11 (E): CA 60.286 60.286 58.810 1.476 RESID 11 (E): CB 29.814 29.814 29.224 0.589 RESID 11 (E): H 8.703 8.703 8.955 -0.252 RESID 12 (K): N 122.935 122.935 121.685 1.250 RESID 12 (K): HA 4.206 4.206 3.988 0.218 RESID 12 (K): CA 60.275 60.275 59.026 1.249 RESID 12 (K): CB 32.898 32.898 32.591 0.307 RESID 12 (K): H 8.256 8.256 8.367 -0.111 RESID 13 (K): N 116.350 116.350 114.758 1.592 RESID 13 (K): HA 4.296 4.296 4.389 -0.093 RESID 13 (K): CA 55.931 55.931 55.684 0.247 RESID 13 (K): CB 32.449 32.449 32.571 -0.122 RESID 13 (K): H 7.813 7.813 7.763 0.050 RESID 14 (K): N 115.317 115.317 115.325 -0.008 RESID 14 (K): HA 3.963 3.963 3.951 0.012 RESID 14 (K): CA 57.788 57.788 56.370 1.417 RESID 14 (K): CB 29.048 29.048 29.150 -0.102 RESID 14 (K): H 8.068 8.068 7.785 0.283 RESID 15 (I): N 118.373 118.373 120.382 -2.009 RESID 15 (I): HA 4.612 4.612 4.006 0.606 RESID 15 (I): CA 60.058 60.058 60.088 -0.030 RESID 15 (I): CB 41.796 41.796 37.994 3.802 RESID 15 (I): H 7.573 7.573 8.505 -0.932 RESID 16 (S): N 125.057 125.057 123.654 1.403 RESID 16 (S): HA 4.566 4.566 4.558 0.008 RESID 16 (S): CA 57.781 57.781 58.204 -0.423 RESID 16 (S): H 9.457 9.457 8.835 0.622 RESID 17 (Q): N 120.197 120.197 123.396 -3.199 RESID 17 (Q): HA 3.778 3.778 4.066 -0.288 RESID 17 (Q): CA 62.662 62.662 59.810 2.852 RESID 17 (Q): CB 29.661 29.661 28.187 1.474 RESID 17 (Q): H 9.544 9.544 9.036 0.508 RESID 18 (S): N 112.998 112.998 115.090 -2.092 RESID 18 (S): H 8.985 8.985 8.736 0.249 RESID 19 (E): N 124.112 124.112 121.348 2.764 RESID 19 (E): HA 4.106 4.106 4.072 0.033 RESID 19 (E): CA 59.513 59.513 58.740 0.773 RESID 19 (E): CB 30.439 30.439 29.023 1.416 RESID 19 (E): H 8.349 8.349 8.434 -0.085 RESID 20 (L): N 119.955 119.955 121.544 -1.589 RESID 20 (L): HA 4.126 4.126 3.939 0.187 RESID 20 (L): CA 58.392 58.392 58.080 0.312 RESID 20 (L): H 8.321 8.321 7.625 0.696 RESID 21 (A): N 119.830 119.830 120.867 -1.037 RESID 21 (A): HA 3.709 3.709 3.925 -0.216 RESID 21 (A): CA 56.272 56.272 55.053 1.219 RESID 21 (A): CB 17.735 17.735 18.136 -0.401 RESID 21 (A): H 8.595 8.595 8.720 -0.125 RESID 22 (A): N 117.258 117.258 119.840 -2.582 RESID 22 (A): HA 4.263 4.263 4.042 0.221 RESID 22 (A): CA 55.509 55.509 54.499 1.010 RESID 22 (A): CB 18.530 18.530 18.439 0.091 RESID 22 (A): H 7.818 7.818 7.603 0.215 RESID 23 (L): N 118.586 118.586 117.425 1.161 RESID 23 (L): HA 3.960 3.960 3.966 -0.006 RESID 23 (L): CA 58.000 58.000 57.057 0.943 RESID 23 (L): H 7.537 7.537 7.341 0.196 RESID 24 (L): N 114.488 114.488 114.754 -0.266 RESID 24 (L): HA 4.263 4.263 4.351 -0.088 RESID 24 (L): CA 55.694 55.694 55.039 0.655 RESID 24 (L): H 7.448 7.448 7.383 0.065 RESID 25 (E): N 114.895 114.895 114.727 0.168 RESID 25 (E): HA 3.965 3.965 3.968 -0.003 RESID 25 (E): CA 58.048 58.048 57.379 0.669 RESID 25 (E): CB 27.893 27.893 27.521 0.372 RESID 25 (E): H 8.028 8.028 7.881 0.147 RESID 26 (V): N 109.697 109.697 112.480 -2.783 RESID 26 (V): HA 4.873 4.873 4.590 0.283 RESID 26 (V): CA 59.181 59.181 59.430 -0.249 RESID 26 (V): H 7.990 7.990 7.752 0.238 RESID 27 (S): N 114.369 114.369 117.536 -3.167 RESID 27 (S): HA 4.643 4.643 4.515 0.128 RESID 27 (S): CA 57.345 57.345 58.690 -1.345 RESID 27 (S): CB 63.110 63.110 63.888 -0.778 RESID 27 (S): H 8.633 8.633 8.478 0.155 RESID 28 (R): N 115.276 115.276 126.609 -11.333 RESID 28 (R): HA 3.728 3.728 3.915 -0.187 RESID 28 (R): CA 60.758 60.758 60.221 0.537 RESID 28 (R): CB 29.950 29.950 29.897 0.053 RESID 28 (R): H 8.236 8.236 8.966 -0.730 RESID 29 (Q): N 117.309 117.309 115.694 1.615 RESID 29 (Q): HA 4.153 4.153 4.228 -0.075 RESID 29 (Q): CA 60.013 60.013 59.099 0.914 RESID 29 (Q): CB 28.468 28.468 27.426 1.042 RESID 29 (Q): H 8.835 8.835 8.931 -0.096 RESID 30 (T): N 119.984 119.984 116.527 3.457 RESID 30 (T): HA 4.418 4.418 4.001 0.417 RESID 30 (T): CA 68.600 68.600 66.317 2.283 RESID 30 (T): CB 67.556 67.556 68.468 -0.911 RESID 30 (T): H 8.136 8.136 7.599 0.537 RESID 31 (I): N 118.828 118.828 122.011 -3.183 RESID 31 (I): HA 3.785 3.785 3.856 -0.071 RESID 31 (I): CA 61.929 61.929 63.819 -1.891 RESID 31 (I): CB 35.977 35.977 36.949 -0.972 RESID 31 (I): H 7.162 7.162 7.621 -0.459 RESID 32 (N): N 118.028 118.028 118.505 -0.477 RESID 32 (N): HA 4.330 4.330 4.857 -0.527 RESID 32 (N): CA 58.195 58.195 55.527 2.668 RESID 32 (N): CB 40.145 40.145 37.692 2.453 RESID 32 (N): H 8.668 8.668 8.584 0.084 RESID 33 (G): N 124.941 124.941 109.620 15.321 RESID 33 (G): H 8.656 8.656 8.135 0.521 RESID 34 (I): N 122.198 122.198 123.406 -1.208 RESID 34 (I): HA 4.284 4.284 3.641 0.643 RESID 34 (I): CA 65.540 65.540 65.272 0.268 RESID 34 (I): CB 39.186 39.186 38.033 1.153 RESID 34 (I): H 8.205 8.205 8.706 -0.501 RESID 35 (E): N 120.651 120.651 118.687 1.964 RESID 35 (E): HA 4.213 4.213 4.185 0.028 RESID 35 (E): CA 60.592 60.592 58.776 1.817 RESID 35 (E): CB 29.752 29.752 29.136 0.616 RESID 35 (E): H 8.592 8.592 8.121 0.471 RESID 36 (K): N 115.995 115.995 118.622 -2.627 RESID 36 (K): HA 4.502 4.502 4.057 0.445 RESID 36 (K): CA 56.284 56.284 58.317 -2.033 RESID 36 (K): CB 32.839 32.839 33.392 -0.553 RESID 36 (K): H 8.111 8.111 7.683 0.428 RESID 37 (N): N 114.563 114.563 113.184 1.379 RESID 37 (N): HA 4.748 4.748 4.694 0.054 RESID 37 (N): CA 55.688 55.688 53.220 2.468 RESID 37 (N): CB 37.804 37.804 38.821 -1.017 RESID 37 (N): H 8.223 8.223 8.252 -0.029 RESID 38 (K): N 115.051 115.051 122.114 -7.063 RESID 38 (K): HA 4.421 4.421 4.190 0.231 RESID 38 (K): CA 56.996 56.996 56.184 0.812 RESID 38 (K): CB 34.136 34.136 33.877 0.260 RESID 38 (K): H 8.734 8.734 8.420 0.314 RESID 39 (Y): N 116.976 116.976 118.872 -1.896 RESID 39 (Y): HA 4.609 4.609 4.709 -0.100 RESID 39 (Y): CA 56.377 56.377 56.173 0.204 RESID 39 (Y): H 7.089 7.089 8.041 -0.952 RESID 40 (N): N 123.607 123.607 123.091 0.516 RESID 40 (N): CB 39.376 39.376 39.368 0.008 RESID 40 (N): H 8.862 8.862 8.478 0.384 RESID 41 (P): HA 3.789 3.789 4.396 -0.607 RESID 41 (P): CA 63.470 63.470 62.582 0.888 RESID 41 (P): CB 32.461 32.461 32.319 0.142 RESID 42 (S): N 125.650 125.650 116.079 9.571 RESID 42 (S): HA 4.556 4.556 4.176 0.380 RESID 42 (S): CA 58.198 58.198 58.525 -0.327 RESID 42 (S): H 8.056 8.056 8.095 -0.039 RESID 43 (L): N 120.689 120.689 123.656 -2.967 RESID 43 (L): HA 3.913 3.913 3.928 -0.015 RESID 43 (L): CA 59.245 59.245 58.577 0.668 RESID 43 (L): H 9.296 9.296 8.706 0.590 RESID 44 (Q): N 115.960 115.960 119.891 -3.931 RESID 44 (Q): HA 3.697 3.697 4.153 -0.456 RESID 44 (Q): CA 60.872 60.872 58.856 2.016 RESID 44 (Q): CB 29.150 29.150 28.568 0.582 RESID 44 (Q): H 8.915 8.915 8.446 0.469 RESID 45 (L): N 119.431 119.431 120.264 -0.833 RESID 45 (L): HA 3.892 3.892 4.085 -0.193 RESID 45 (L): CA 55.524 55.524 57.610 -2.086 RESID 45 (L): H 8.093 8.093 7.919 0.174 RESID 46 (A): N 120.497 120.497 122.229 -1.732 RESID 46 (A): HA 4.034 4.034 3.984 0.050 RESID 46 (A): CA 56.501 56.501 55.325 1.176 RESID 46 (A): CB 20.653 20.653 18.212 2.441 RESID 46 (A): H 8.512 8.512 8.721 -0.209 RESID 47 (L): N 116.461 116.461 119.380 -2.919 RESID 47 (L): HA 4.214 4.214 3.801 0.413 RESID 47 (L): CA 58.401 58.401 58.224 0.177 RESID 47 (L): H 8.675 8.675 8.767 -0.092 RESID 48 (K): N 120.970 120.970 120.228 0.742 RESID 48 (K): HA 3.580 3.580 4.174 -0.594 RESID 48 (K): CA 60.727 60.727 60.037 0.690 RESID 48 (K): CB 33.168 33.168 32.368 0.800 RESID 48 (K): H 8.053 8.053 8.566 -0.513 RESID 49 (I): N 120.407 120.407 120.368 0.039 RESID 49 (I): HA 3.598 3.598 3.803 -0.205 RESID 49 (I): CA 68.102 68.102 65.505 2.597 RESID 49 (I): H 8.783 8.783 8.373 0.410 RESID 50 (A): N 120.445 120.445 123.453 -3.008 RESID 50 (A): HA 4.070 4.070 3.987 0.083 RESID 50 (A): CA 56.400 56.400 55.230 1.170 RESID 50 (A): CB 18.905 18.905 18.133 0.772 RESID 50 (A): H 8.182 8.182 8.775 -0.593 RESID 51 (Y): N 117.070 117.070 118.117 -1.047 RESID 51 (Y): HA 4.353 4.353 4.127 0.226 RESID 51 (Y): CA 62.353 62.353 62.482 -0.129 RESID 51 (Y): H 8.170 8.170 8.856 -0.686 RESID 52 (Y): N 118.548 118.548 118.745 -0.197 RESID 52 (Y): HA 4.304 4.304 4.242 0.062 RESID 52 (Y): CA 63.808 63.808 60.690 3.118 RESID 52 (Y): H 9.079 9.079 7.836 1.243 RESID 53 (L): N 115.427 115.427 116.512 -1.085 RESID 53 (L): HA 4.536 4.536 3.886 0.650 RESID 53 (L): CA 55.044 55.044 56.286 -1.242 RESID 53 (L): H 8.417 8.417 8.339 0.078 RESID 54 (N): N 122.105 122.105 113.128 8.977 RESID 54 (N): HA 4.449 4.449 4.390 0.059 RESID 54 (N): CA 54.691 54.691 54.688 0.003 RESID 54 (N): CB 38.631 38.631 37.088 1.543 RESID 54 (N): H 8.090 8.090 8.377 -0.287 RESID 55 (T): N 114.929 114.929 114.494 0.435 RESID 55 (T): HA 4.933 4.933 4.696 0.237 RESID 55 (T): CA 60.962 60.962 59.192 1.770 RESID 55 (T): CB 75.743 75.743 70.890 4.853 RESID 55 (T): H 8.255 8.255 7.590 0.665 RESID 56 (P): HA 4.596 4.596 4.436 0.160 RESID 56 (P): CA 63.604 63.604 62.489 1.115 RESID 56 (P): CB 32.919 32.919 32.329 0.590 RESID 57 (L): HA 4.070 4.070 4.086 -0.016 RESID 57 (L): CA 60.622 60.622 58.157 2.466 RESID 58 (E): N 123.143 123.143 117.926 5.217 RESID 58 (E): HA 4.874 4.874 4.314 0.560 RESID 58 (E): CA 59.499 59.499 59.220 0.279 RESID 58 (E): H 9.365 9.365 8.444 0.921 RESID 59 (D): N 117.681 117.681 118.269 -0.588 RESID 59 (D): HA 4.623 4.623 4.446 0.177 RESID 59 (D): CA 56.462 56.462 56.468 -0.006 RESID 59 (D): CB 40.891 40.891 40.696 0.195 RESID 59 (D): H 8.014 8.014 7.588 0.426 RESID 60 (I): N 119.519 119.519 112.693 6.826 RESID 60 (I): H 8.209 8.209 7.430 0.779 RESID 61 (F): N 115.960 115.960 120.295 -4.335 RESID 61 (F): H 8.532 8.532 8.487 0.045 RESID 62 (Q): N 116.724 116.724 124.594 -7.870 RESID 62 (Q): H 8.752 8.752 8.938 -0.186 RESID 63 (W): N 125.611 125.611 130.033 -4.422 RESID 63 (W): H 9.476 9.476 8.911 0.565 RESID 64 (Q): N 127.087 127.087 126.210 0.877 RESID 64 (Q): HA 4.179 4.179 4.416 -0.237 RESID 64 (Q): CA 52.402 52.402 52.396 0.006 RESID 64 (Q): CB 31.573 31.573 29.014 2.559 RESID 64 (Q): H 7.989 7.989 9.360 -1.371 RESID 65 (P): HA 4.682 4.682 3.884 0.798 RESID 65 (P): CA 62.514 62.514 63.988 -1.474 N HA C CA CB H RESID 3 (I): -18.587 0.179 ----- 1.649 1.697 -0.012 RESID 4 (N): -2.111 ----- ----- ----- ----- 0.101 RESID 5 (N): 2.428 0.951 ----- -1.029 3.013 1.783 RESID 6 (L): -1.367 -0.038 ----- 2.632 ----- 1.044 RESID 7 (K): 0.242 0.005 ----- 2.122 2.068 1.455 RESID 8 (L): -2.947 0.038 ----- 1.313 2.450 0.116 RESID 9 (I): 0.147 0.241 ----- -1.576 0.404 0.672 RESID 10 (R): -0.324 -0.025 ----- 1.913 -0.595 0.785 RESID 11 (E): -2.185 0.049 ----- 1.476 0.589 -0.252 RESID 12 (K): 1.250 0.218 ----- 1.249 0.307 -0.111 RESID 13 (K): 1.592 -0.093 ----- 0.247 -0.122 0.050 RESID 14 (K): -0.008 0.012 ----- 1.417 -0.102 0.283 RESID 15 (I): -2.009 0.606 ----- -0.030 3.802 -0.932 RESID 16 (S): 1.403 0.008 ----- -0.423 ----- 0.622 RESID 17 (Q): -3.199 -0.288 ----- 2.852 1.474 0.508 RESID 18 (S): -2.092 ----- ----- ----- ----- 0.249 RESID 19 (E): 2.764 0.033 ----- 0.773 1.416 -0.085 RESID 20 (L): -1.589 0.187 ----- 0.312 ----- 0.696 RESID 21 (A): -1.037 -0.216 ----- 1.219 -0.401 -0.125 RESID 22 (A): -2.582 0.221 ----- 1.010 0.091 0.215 RESID 23 (L): 1.161 -0.006 ----- 0.943 ----- 0.196 RESID 24 (L): -0.266 -0.088 ----- 0.655 ----- 0.065 RESID 25 (E): 0.168 -0.003 ----- 0.669 0.372 0.147 RESID 26 (V): -2.783 0.283 ----- -0.249 ----- 0.238 RESID 27 (S): -3.167 0.128 ----- -1.345 -0.778 0.155 RESID 28 (R): -11.333 -0.187 ----- 0.537 0.053 -0.730 RESID 29 (Q): 1.615 -0.075 ----- 0.914 1.042 -0.096 RESID 30 (T): 3.457 0.417 ----- 2.283 -0.911 0.537 RESID 31 (I): -3.183 -0.071 ----- -1.891 -0.972 -0.459 RESID 32 (N): -0.477 -0.527 ----- 2.668 2.453 0.084 RESID 33 (G): 15.321 ----- ----- ----- ----- 0.521 RESID 34 (I): -1.208 0.643 ----- 0.268 1.153 -0.501 RESID 35 (E): 1.964 0.028 ----- 1.817 0.616 0.471 RESID 36 (K): -2.627 0.445 ----- -2.033 -0.553 0.428 RESID 37 (N): 1.379 0.054 ----- 2.468 -1.017 -0.029 RESID 38 (K): -7.063 0.231 ----- 0.812 0.260 0.314 RESID 39 (Y): -1.896 -0.100 ----- 0.204 ----- -0.952 RESID 40 (N): 0.516 ----- ----- ----- 0.008 0.384 RESID 41 (P): ----- -0.607 ----- 0.888 0.142 ----- RESID 42 (S): 9.571 0.380 ----- -0.327 ----- -0.039 RESID 43 (L): -2.967 -0.015 ----- 0.668 ----- 0.590 RESID 44 (Q): -3.931 -0.456 ----- 2.016 0.582 0.469 RESID 45 (L): -0.833 -0.193 ----- -2.086 ----- 0.174 RESID 46 (A): -1.732 0.050 ----- 1.176 2.441 -0.209 RESID 47 (L): -2.919 0.413 ----- 0.177 ----- -0.092 RESID 48 (K): 0.742 -0.594 ----- 0.690 0.800 -0.513 RESID 49 (I): 0.039 -0.205 ----- 2.597 ----- 0.410 RESID 50 (A): -3.008 0.083 ----- 1.170 0.772 -0.593 RESID 51 (Y): -1.047 0.226 ----- -0.129 ----- -0.686 RESID 52 (Y): -0.197 0.062 ----- 3.118 ----- 1.243 RESID 53 (L): -1.085 0.650 ----- -1.242 ----- 0.078 RESID 54 (N): 8.977 0.059 ----- 0.003 1.543 -0.287 RESID 55 (T): 0.435 0.237 ----- 1.770 4.853 0.665 RESID 56 (P): ----- 0.160 ----- 1.115 0.590 ----- RESID 57 (L): ----- -0.016 ----- 2.466 ----- ----- RESID 58 (E): 5.217 0.560 ----- 0.279 ----- 0.921 RESID 59 (D): -0.588 0.177 ----- -0.006 0.195 0.426 RESID 60 (I): 6.826 ----- ----- ----- ----- 0.779 RESID 61 (F): -4.335 ----- ----- ----- ----- 0.045 RESID 62 (Q): -7.870 ----- ----- ----- ----- -0.186 RESID 63 (W): -4.422 ----- ----- ----- ----- 0.565 RESID 64 (Q): 0.877 -0.237 ----- 0.006 2.559 -1.371 RESID 65 (P): ----- 0.798 ----- -1.474 ----- ----- DATA CS_STAT_INFO N RMS: 4.647 ppm Count: 60 Average Difference: 0.627 +/- 4.643 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 55 Average Difference: -0.087 +/- 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: 1.472 ppm Count: 55 Average Difference: -0.704 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.564 ppm Count: 39 Average Difference: -0.815 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 60 Average Difference: -0.193 +/- 0.589 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 122.462 0.740 RESID 2 (I): CB 40.032 40.032 40.129 -0.097 RESID 2 (I): H 9.148 9.148 7.925 1.223 RESID 3 (I): N 108.681 108.681 130.409 -21.728 RESID 3 (I): HA 4.430 4.430 3.800 0.630 RESID 3 (I): CA 60.911 60.911 62.661 -1.750 RESID 3 (I): CB 39.555 39.555 37.470 2.085 RESID 3 (I): H 9.416 9.416 7.966 1.450 RESID 4 (N): N 123.966 123.966 113.777 10.189 RESID 4 (N): H 9.081 9.081 8.790 0.291 RESID 5 (N): N 120.745 120.745 116.855 3.890 RESID 5 (N): HA 5.429 5.429 4.499 0.930 RESID 5 (N): CA 52.356 52.356 52.962 -0.606 RESID 5 (N): CB 40.713 40.713 36.568 4.145 RESID 5 (N): H 9.369 9.369 8.388 0.981 RESID 6 (L): N 120.594 120.594 123.482 -2.888 RESID 6 (L): HA 3.766 3.766 3.965 -0.199 RESID 6 (L): CA 60.599 60.599 57.899 2.700 RESID 6 (L): H 8.538 8.538 8.544 -0.006 RESID 7 (K): N 118.177 118.177 118.775 -0.598 RESID 7 (K): HA 3.908 3.908 4.041 -0.133 RESID 7 (K): CA 61.306 61.306 59.430 1.876 RESID 7 (K): CB 33.203 33.203 31.510 1.693 RESID 7 (K): H 8.940 8.940 9.145 -0.205 RESID 8 (L): N 116.356 116.356 120.411 -4.055 RESID 8 (L): HA 4.172 4.172 4.158 0.014 RESID 8 (L): CA 58.290 58.290 57.496 0.794 RESID 8 (L): CB 42.928 42.928 40.580 2.348 RESID 8 (L): H 7.687 7.687 8.257 -0.570 RESID 9 (I): N 119.134 119.134 118.913 0.221 RESID 9 (I): HA 3.813 3.813 3.653 0.160 RESID 9 (I): CA 63.858 63.858 65.477 -1.619 RESID 9 (I): CB 37.830 37.830 37.468 0.362 RESID 9 (I): H 8.225 8.225 7.372 0.853 RESID 10 (R): N 120.162 120.162 120.780 -0.618 RESID 10 (R): HA 3.879 3.879 3.868 0.011 RESID 10 (R): CA 61.668 61.668 59.686 1.982 RESID 10 (R): CB 29.399 29.399 29.804 -0.405 RESID 10 (R): H 9.259 9.259 8.381 0.878 RESID 11 (E): N 115.878 115.878 119.781 -3.903 RESID 11 (E): HA 4.172 4.172 4.016 0.156 RESID 11 (E): CA 60.286 60.286 59.452 0.834 RESID 11 (E): CB 29.814 29.814 29.265 0.549 RESID 11 (E): H 8.703 8.703 8.961 -0.258 RESID 12 (K): N 122.935 122.935 121.070 1.865 RESID 12 (K): HA 4.206 4.206 4.015 0.191 RESID 12 (K): CA 60.275 60.275 59.097 1.178 RESID 12 (K): CB 32.898 32.898 32.592 0.306 RESID 12 (K): H 8.256 8.256 8.452 -0.196 RESID 13 (K): N 116.350 116.350 114.642 1.708 RESID 13 (K): HA 4.296 4.296 4.385 -0.089 RESID 13 (K): CA 55.931 55.931 55.634 0.297 RESID 13 (K): CB 32.449 32.449 32.753 -0.304 RESID 13 (K): H 7.813 7.813 7.907 -0.094 RESID 14 (K): N 115.317 115.317 116.952 -1.635 RESID 14 (K): HA 3.963 3.963 3.965 -0.002 RESID 14 (K): CA 57.788 57.788 56.787 1.001 RESID 14 (K): CB 29.048 29.048 29.693 -0.645 RESID 14 (K): H 8.068 8.068 7.862 0.206 RESID 15 (I): N 118.373 118.373 120.779 -2.406 RESID 15 (I): HA 4.612 4.612 4.165 0.447 RESID 15 (I): CA 60.058 60.058 59.685 0.373 RESID 15 (I): CB 41.796 41.796 39.993 1.803 RESID 15 (I): H 7.573 7.573 8.626 -1.053 RESID 16 (S): N 125.057 125.057 122.980 2.077 RESID 16 (S): HA 4.566 4.566 4.596 -0.030 RESID 16 (S): CA 57.781 57.781 58.843 -1.062 RESID 16 (S): H 9.457 9.457 9.751 -0.294 RESID 17 (Q): N 120.197 120.197 125.099 -4.902 RESID 17 (Q): HA 3.778 3.778 4.077 -0.299 RESID 17 (Q): CA 62.662 62.662 59.766 2.896 RESID 17 (Q): CB 29.661 29.661 28.350 1.311 RESID 17 (Q): H 9.544 9.544 9.019 0.525 RESID 18 (S): N 112.998 112.998 115.444 -2.446 RESID 18 (S): H 8.985 8.985 8.686 0.299 RESID 19 (E): N 124.112 124.112 121.699 2.413 RESID 19 (E): HA 4.106 4.106 4.076 0.030 RESID 19 (E): CA 59.513 59.513 58.783 0.730 RESID 19 (E): CB 30.439 30.439 28.902 1.537 RESID 19 (E): H 8.349 8.349 8.461 -0.112 RESID 20 (L): N 119.955 119.955 121.847 -1.892 RESID 20 (L): HA 4.126 4.126 3.916 0.210 RESID 20 (L): CA 58.392 58.392 58.330 0.062 RESID 20 (L): H 8.321 8.321 7.663 0.658 RESID 21 (A): N 119.830 119.830 120.983 -1.153 RESID 21 (A): HA 3.709 3.709 3.919 -0.210 RESID 21 (A): CA 56.272 56.272 55.048 1.224 RESID 21 (A): CB 17.735 17.735 18.035 -0.300 RESID 21 (A): H 8.595 8.595 8.515 0.080 RESID 22 (A): N 117.258 117.258 121.209 -3.951 RESID 22 (A): HA 4.263 4.263 3.981 0.282 RESID 22 (A): CA 55.509 55.509 54.791 0.718 RESID 22 (A): CB 18.530 18.530 18.459 0.072 RESID 22 (A): H 7.818 7.818 7.823 -0.005 RESID 23 (L): N 118.586 118.586 118.191 0.395 RESID 23 (L): HA 3.960 3.960 3.714 0.246 RESID 23 (L): CA 58.000 58.000 57.135 0.866 RESID 23 (L): H 7.537 7.537 7.593 -0.056 RESID 24 (L): N 114.488 114.488 114.835 -0.347 RESID 24 (L): HA 4.263 4.263 4.236 0.027 RESID 24 (L): CA 55.694 55.694 56.043 -0.349 RESID 24 (L): H 7.448 7.448 7.875 -0.427 RESID 25 (E): N 114.895 114.895 113.189 1.706 RESID 25 (E): HA 3.965 3.965 4.031 -0.066 RESID 25 (E): CA 58.048 58.048 57.207 0.841 RESID 25 (E): CB 27.893 27.893 27.612 0.281 RESID 25 (E): H 8.028 8.028 7.922 0.106 RESID 26 (V): N 109.697 109.697 112.801 -3.104 RESID 26 (V): HA 4.873 4.873 4.587 0.286 RESID 26 (V): CA 59.181 59.181 59.131 0.050 RESID 26 (V): H 7.990 7.990 7.586 0.404 RESID 27 (S): N 114.369 114.369 117.550 -3.181 RESID 27 (S): HA 4.643 4.643 4.560 0.083 RESID 27 (S): CA 57.345 57.345 58.519 -1.174 RESID 27 (S): CB 63.110 63.110 64.459 -1.349 RESID 27 (S): H 8.633 8.633 8.563 0.070 RESID 28 (R): N 115.276 115.276 126.696 -11.420 RESID 28 (R): HA 3.728 3.728 3.922 -0.194 RESID 28 (R): CA 60.758 60.758 60.582 0.176 RESID 28 (R): CB 29.950 29.950 30.091 -0.141 RESID 28 (R): H 8.236 8.236 9.025 -0.789 RESID 29 (Q): N 117.309 117.309 116.737 0.572 RESID 29 (Q): HA 4.153 4.153 4.074 0.079 RESID 29 (Q): CA 60.013 60.013 59.029 0.984 RESID 29 (Q): CB 28.468 28.468 27.783 0.685 RESID 29 (Q): H 8.835 8.835 8.867 -0.032 RESID 30 (T): N 119.984 119.984 115.934 4.050 RESID 30 (T): HA 4.418 4.418 4.063 0.355 RESID 30 (T): CA 68.600 68.600 65.731 2.869 RESID 30 (T): CB 67.556 67.556 68.720 -1.164 RESID 30 (T): H 8.136 8.136 7.319 0.818 RESID 31 (I): N 118.828 118.828 121.512 -2.684 RESID 31 (I): HA 3.785 3.785 3.869 -0.084 RESID 31 (I): CA 61.929 61.929 63.290 -1.361 RESID 31 (I): CB 35.977 35.977 37.313 -1.336 RESID 31 (I): H 7.162 7.162 8.172 -1.010 RESID 32 (N): N 118.028 118.028 117.186 0.842 RESID 32 (N): HA 4.330 4.330 4.804 -0.474 RESID 32 (N): CA 58.195 58.195 54.849 3.346 RESID 32 (N): CB 40.145 40.145 38.687 1.458 RESID 32 (N): H 8.668 8.668 8.831 -0.163 RESID 33 (G): N 124.941 124.941 109.945 14.996 RESID 33 (G): H 8.656 8.656 8.150 0.506 RESID 34 (I): N 122.198 122.198 122.376 -0.178 RESID 34 (I): HA 4.284 4.284 3.802 0.482 RESID 34 (I): CA 65.540 65.540 64.999 0.541 RESID 34 (I): CB 39.186 39.186 37.917 1.269 RESID 34 (I): H 8.205 8.205 7.546 0.659 RESID 35 (E): N 120.651 120.651 117.632 3.019 RESID 35 (E): HA 4.213 4.213 4.231 -0.018 RESID 35 (E): CA 60.592 60.592 58.151 2.441 RESID 35 (E): CB 29.752 29.752 29.263 0.489 RESID 35 (E): H 8.592 8.592 8.291 0.301 RESID 36 (K): N 115.995 115.995 118.910 -2.915 RESID 36 (K): HA 4.502 4.502 4.139 0.363 RESID 36 (K): CA 56.284 56.284 57.753 -1.469 RESID 36 (K): CB 32.839 32.839 32.763 0.076 RESID 36 (K): H 8.111 8.111 7.581 0.530 RESID 37 (N): N 114.563 114.563 115.588 -1.025 RESID 37 (N): HA 4.748 4.748 4.751 -0.003 RESID 37 (N): CA 55.688 55.688 52.611 3.077 RESID 37 (N): CB 37.804 37.804 40.270 -2.466 RESID 37 (N): H 8.223 8.223 8.443 -0.220 RESID 38 (K): N 115.051 115.051 118.883 -3.832 RESID 38 (K): HA 4.421 4.421 4.621 -0.200 RESID 38 (K): CA 56.996 56.996 55.021 1.975 RESID 38 (K): CB 34.136 34.136 34.996 -0.860 RESID 38 (K): H 8.734 8.734 7.786 0.948 RESID 39 (Y): N 116.976 116.976 114.771 2.205 RESID 39 (Y): HA 4.609 4.609 4.390 0.219 RESID 39 (Y): CA 56.377 56.377 56.720 -0.343 RESID 39 (Y): H 7.089 7.089 8.441 -1.352 RESID 40 (N): N 123.607 123.607 120.847 2.760 RESID 40 (N): CB 39.376 39.376 38.834 0.542 RESID 40 (N): H 8.862 8.862 8.466 0.396 RESID 41 (P): HA 3.789 3.789 4.443 -0.654 RESID 41 (P): CA 63.470 63.470 62.480 0.990 RESID 41 (P): CB 32.461 32.461 32.488 -0.027 RESID 42 (S): N 125.650 125.650 115.068 10.582 RESID 42 (S): HA 4.556 4.556 4.254 0.302 RESID 42 (S): CA 58.198 58.198 57.920 0.278 RESID 42 (S): H 8.056 8.056 8.165 -0.109 RESID 43 (L): N 120.689 120.689 124.411 -3.722 RESID 43 (L): HA 3.913 3.913 3.960 -0.047 RESID 43 (L): CA 59.245 59.245 58.378 0.867 RESID 43 (L): H 9.296 9.296 8.679 0.617 RESID 44 (Q): N 115.960 115.960 119.186 -3.226 RESID 44 (Q): HA 3.697 3.697 4.061 -0.364 RESID 44 (Q): CA 60.872 60.872 59.214 1.659 RESID 44 (Q): CB 29.150 29.150 28.290 0.860 RESID 44 (Q): H 8.915 8.915 8.586 0.329 RESID 45 (L): N 119.431 119.431 119.927 -0.496 RESID 45 (L): HA 3.892 3.892 4.122 -0.230 RESID 45 (L): CA 55.524 55.524 57.795 -2.271 RESID 45 (L): H 8.093 8.093 8.011 0.082 RESID 46 (A): N 120.497 120.497 122.681 -2.184 RESID 46 (A): HA 4.034 4.034 4.159 -0.125 RESID 46 (A): CA 56.501 56.501 55.455 1.046 RESID 46 (A): CB 20.653 20.653 18.112 2.541 RESID 46 (A): H 8.512 8.512 8.487 0.025 RESID 47 (L): N 116.461 116.461 118.920 -2.459 RESID 47 (L): HA 4.214 4.214 3.837 0.377 RESID 47 (L): CA 58.401 58.401 58.274 0.127 RESID 47 (L): H 8.675 8.675 8.990 -0.315 RESID 48 (K): N 120.970 120.970 120.317 0.653 RESID 48 (K): HA 3.580 3.580 3.944 -0.364 RESID 48 (K): CA 60.727 60.727 59.979 0.748 RESID 48 (K): CB 33.168 33.168 32.466 0.702 RESID 48 (K): H 8.053 8.053 8.287 -0.234 RESID 49 (I): N 120.407 120.407 120.690 -0.283 RESID 49 (I): HA 3.598 3.598 3.803 -0.205 RESID 49 (I): CA 68.102 68.102 65.206 2.896 RESID 49 (I): H 8.783 8.783 8.638 0.145 RESID 50 (A): N 120.445 120.445 123.442 -2.997 RESID 50 (A): HA 4.070 4.070 4.193 -0.123 RESID 50 (A): CA 56.400 56.400 55.078 1.322 RESID 50 (A): CB 18.905 18.905 18.474 0.431 RESID 50 (A): H 8.182 8.182 8.889 -0.707 RESID 51 (Y): N 117.070 117.070 120.024 -2.954 RESID 51 (Y): HA 4.353 4.353 4.068 0.285 RESID 51 (Y): CA 62.353 62.353 61.677 0.676 RESID 51 (Y): H 8.170 8.170 8.756 -0.586 RESID 52 (Y): N 118.548 118.548 115.404 3.144 RESID 52 (Y): HA 4.304 4.304 4.179 0.125 RESID 52 (Y): CA 63.808 63.808 60.818 2.990 RESID 52 (Y): H 9.079 9.079 8.140 0.939 RESID 53 (L): N 115.427 115.427 117.983 -2.556 RESID 53 (L): HA 4.536 4.536 4.142 0.394 RESID 53 (L): CA 55.044 55.044 56.319 -1.275 RESID 53 (L): H 8.417 8.417 8.557 -0.140 RESID 54 (N): N 122.105 122.105 116.920 5.185 RESID 54 (N): HA 4.449 4.449 4.422 0.027 RESID 54 (N): CA 54.691 54.691 54.440 0.251 RESID 54 (N): CB 38.631 38.631 36.661 1.970 RESID 54 (N): H 8.090 8.090 8.521 -0.431 RESID 55 (T): N 114.929 114.929 115.164 -0.235 RESID 55 (T): HA 4.933 4.933 4.732 0.201 RESID 55 (T): CA 60.962 60.962 59.990 0.972 RESID 55 (T): CB 75.743 75.743 72.071 3.672 RESID 55 (T): H 8.255 8.255 7.911 0.344 RESID 56 (P): HA 4.596 4.596 4.513 0.083 RESID 56 (P): CA 63.604 63.604 63.120 0.484 RESID 56 (P): CB 32.919 32.919 32.320 0.599 RESID 57 (L): HA 4.070 4.070 4.143 -0.073 RESID 57 (L): CA 60.622 60.622 58.796 1.826 RESID 58 (E): N 123.143 123.143 118.640 4.503 RESID 58 (E): HA 4.874 4.874 4.120 0.754 RESID 58 (E): CA 59.499 59.499 59.719 -0.220 RESID 58 (E): H 9.365 9.365 8.830 0.535 RESID 59 (D): N 117.681 117.681 118.254 -0.573 RESID 59 (D): HA 4.623 4.623 4.480 0.143 RESID 59 (D): CA 56.462 56.462 56.684 -0.222 RESID 59 (D): CB 40.891 40.891 40.684 0.207 RESID 59 (D): H 8.014 8.014 7.627 0.387 RESID 60 (I): N 119.519 119.519 113.153 6.366 RESID 60 (I): H 8.209 8.209 7.646 0.563 RESID 61 (F): N 115.960 115.960 118.502 -2.542 RESID 61 (F): H 8.532 8.532 8.482 0.050 RESID 62 (Q): N 116.724 116.724 120.923 -4.199 RESID 62 (Q): H 8.752 8.752 7.711 1.041 RESID 63 (W): N 125.611 125.611 127.986 -2.375 RESID 63 (W): H 9.476 9.476 8.435 1.041 RESID 64 (Q): N 127.087 127.087 127.616 -0.529 RESID 64 (Q): HA 4.179 4.179 4.615 -0.436 RESID 64 (Q): CA 52.402 52.402 52.882 -0.480 RESID 64 (Q): CB 31.573 31.573 28.613 2.960 RESID 64 (Q): H 7.989 7.989 8.928 -0.939 RESID 65 (P): HA 4.682 4.682 3.579 1.103 RESID 65 (P): CA 62.514 62.514 63.548 -1.034 N HA C CA CB H RESID 3 (I): -21.728 0.630 ----- -1.750 2.085 1.450 RESID 4 (N): 10.189 ----- ----- ----- ----- 0.291 RESID 5 (N): 3.890 0.930 ----- -0.606 4.145 0.981 RESID 6 (L): -2.888 -0.199 ----- 2.700 ----- -0.006 RESID 7 (K): -0.598 -0.133 ----- 1.876 1.693 -0.205 RESID 8 (L): -4.055 0.014 ----- 0.794 2.348 -0.570 RESID 9 (I): 0.221 0.160 ----- -1.619 0.362 0.853 RESID 10 (R): -0.618 0.011 ----- 1.982 -0.405 0.878 RESID 11 (E): -3.903 0.156 ----- 0.834 0.549 -0.258 RESID 12 (K): 1.865 0.191 ----- 1.178 0.306 -0.196 RESID 13 (K): 1.708 -0.089 ----- 0.297 -0.304 -0.094 RESID 14 (K): -1.635 -0.002 ----- 1.001 -0.645 0.206 RESID 15 (I): -2.406 0.447 ----- 0.373 1.803 -1.053 RESID 16 (S): 2.077 -0.030 ----- -1.062 ----- -0.294 RESID 17 (Q): -4.902 -0.299 ----- 2.896 1.311 0.525 RESID 18 (S): -2.446 ----- ----- ----- ----- 0.299 RESID 19 (E): 2.413 0.030 ----- 0.730 1.537 -0.112 RESID 20 (L): -1.892 0.210 ----- 0.062 ----- 0.658 RESID 21 (A): -1.153 -0.210 ----- 1.224 -0.300 0.080 RESID 22 (A): -3.951 0.282 ----- 0.718 0.072 -0.005 RESID 23 (L): 0.395 0.246 ----- 0.866 ----- -0.056 RESID 24 (L): -0.347 0.027 ----- -0.349 ----- -0.427 RESID 25 (E): 1.706 -0.066 ----- 0.841 0.281 0.106 RESID 26 (V): -3.104 0.286 ----- 0.050 ----- 0.404 RESID 27 (S): -3.181 0.083 ----- -1.174 -1.349 0.070 RESID 28 (R): -11.420 -0.194 ----- 0.176 -0.141 -0.789 RESID 29 (Q): 0.572 0.079 ----- 0.984 0.685 -0.032 RESID 30 (T): 4.050 0.355 ----- 2.869 -1.164 0.818 RESID 31 (I): -2.684 -0.084 ----- -1.361 -1.336 -1.010 RESID 32 (N): 0.842 -0.474 ----- 3.346 1.458 -0.163 RESID 33 (G): 14.996 ----- ----- ----- ----- 0.506 RESID 34 (I): -0.178 0.482 ----- 0.541 1.269 0.659 RESID 35 (E): 3.019 -0.018 ----- 2.441 0.489 0.301 RESID 36 (K): -2.915 0.363 ----- -1.469 0.076 0.530 RESID 37 (N): -1.025 -0.003 ----- 3.077 -2.466 -0.220 RESID 38 (K): -3.832 -0.200 ----- 1.975 -0.860 0.948 RESID 39 (Y): 2.205 0.219 ----- -0.343 ----- -1.352 RESID 40 (N): 2.760 ----- ----- ----- 0.542 0.396 RESID 41 (P): ----- -0.654 ----- 0.990 -0.027 ----- RESID 42 (S): 10.582 0.302 ----- 0.278 ----- -0.109 RESID 43 (L): -3.722 -0.047 ----- 0.867 ----- 0.617 RESID 44 (Q): -3.226 -0.364 ----- 1.659 0.860 0.329 RESID 45 (L): -0.496 -0.230 ----- -2.271 ----- 0.082 RESID 46 (A): -2.184 -0.125 ----- 1.046 2.541 0.025 RESID 47 (L): -2.459 0.377 ----- 0.127 ----- -0.315 RESID 48 (K): 0.653 -0.364 ----- 0.748 0.702 -0.234 RESID 49 (I): -0.283 -0.205 ----- 2.896 ----- 0.145 RESID 50 (A): -2.997 -0.123 ----- 1.322 0.431 -0.707 RESID 51 (Y): -2.954 0.285 ----- 0.676 ----- -0.586 RESID 52 (Y): 3.144 0.125 ----- 2.990 ----- 0.939 RESID 53 (L): -2.556 0.394 ----- -1.275 ----- -0.140 RESID 54 (N): 5.185 0.027 ----- 0.251 1.970 -0.431 RESID 55 (T): -0.235 0.201 ----- 0.972 3.672 0.344 RESID 56 (P): ----- 0.083 ----- 0.484 0.599 ----- RESID 57 (L): ----- -0.073 ----- 1.826 ----- ----- RESID 58 (E): 4.503 0.754 ----- -0.220 ----- 0.535 RESID 59 (D): -0.573 0.143 ----- -0.222 0.207 0.387 RESID 60 (I): 6.366 ----- ----- ----- ----- 0.563 RESID 61 (F): -2.542 ----- ----- ----- ----- 0.050 RESID 62 (Q): -4.199 ----- ----- ----- ----- 1.041 RESID 63 (W): -2.375 ----- ----- ----- ----- 1.041 RESID 64 (Q): -0.529 -0.436 ----- -0.480 2.960 -0.939 RESID 65 (P): ----- 1.103 ----- -1.034 ----- ----- DATA CS_STAT_INFO N RMS: 4.927 ppm Count: 60 Average Difference: 0.468 +/- 4.946 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 55 Average Difference: -0.079 +/- 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: 1.492 ppm Count: 55 Average Difference: -0.650 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 1.515 ppm Count: 39 Average Difference: -0.663 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 60 Average Difference: -0.133 +/- 0.594 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 122.523 0.679 RESID 2 (I): CB 40.032 40.032 36.927 3.105 RESID 2 (I): H 9.148 9.148 7.845 1.303 RESID 3 (I): N 108.681 108.681 127.073 -18.392 RESID 3 (I): HA 4.430 4.430 3.852 0.578 RESID 3 (I): CA 60.911 60.911 62.243 -1.332 RESID 3 (I): CB 39.555 39.555 37.824 1.731 RESID 3 (I): H 9.416 9.416 8.769 0.647 RESID 4 (N): N 123.966 123.966 110.777 13.189 RESID 4 (N): H 9.081 9.081 8.677 0.404 RESID 5 (N): N 120.745 120.745 113.803 6.942 RESID 5 (N): HA 5.429 5.429 4.433 0.996 RESID 5 (N): CA 52.356 52.356 53.137 -0.781 RESID 5 (N): CB 40.713 40.713 36.547 4.166 RESID 5 (N): H 9.369 9.369 8.174 1.195 RESID 6 (L): N 120.594 120.594 122.716 -2.122 RESID 6 (L): HA 3.766 3.766 3.795 -0.029 RESID 6 (L): CA 60.599 60.599 57.856 2.743 RESID 6 (L): H 8.538 8.538 7.782 0.756 RESID 7 (K): N 118.177 118.177 118.381 -0.204 RESID 7 (K): HA 3.908 3.908 3.959 -0.051 RESID 7 (K): CA 61.306 61.306 59.152 2.154 RESID 7 (K): CB 33.203 33.203 31.062 2.141 RESID 7 (K): H 8.940 8.940 7.520 1.420 RESID 8 (L): N 116.356 116.356 120.762 -4.406 RESID 8 (L): HA 4.172 4.172 4.069 0.103 RESID 8 (L): CA 58.290 58.290 57.109 1.181 RESID 8 (L): CB 42.928 42.928 40.635 2.293 RESID 8 (L): H 7.687 7.687 7.579 0.108 RESID 9 (I): N 119.134 119.134 119.282 -0.148 RESID 9 (I): HA 3.813 3.813 3.667 0.146 RESID 9 (I): CA 63.858 63.858 63.528 0.330 RESID 9 (I): CB 37.830 37.830 36.298 1.532 RESID 9 (I): H 8.225 8.225 7.919 0.306 RESID 10 (R): N 120.162 120.162 121.161 -0.999 RESID 10 (R): HA 3.879 3.879 3.867 0.012 RESID 10 (R): CA 61.668 61.668 59.563 2.105 RESID 10 (R): CB 29.399 29.399 30.260 -0.861 RESID 10 (R): H 9.259 9.259 8.844 0.415 RESID 11 (E): N 115.878 115.878 118.154 -2.276 RESID 11 (E): HA 4.172 4.172 4.112 0.060 RESID 11 (E): CA 60.286 60.286 58.779 1.508 RESID 11 (E): CB 29.814 29.814 28.798 1.016 RESID 11 (E): H 8.703 8.703 8.696 0.007 RESID 12 (K): N 122.935 122.935 121.706 1.229 RESID 12 (K): HA 4.206 4.206 4.019 0.187 RESID 12 (K): CA 60.275 60.275 59.105 1.170 RESID 12 (K): CB 32.898 32.898 32.444 0.454 RESID 12 (K): H 8.256 8.256 7.782 0.474 RESID 13 (K): N 116.350 116.350 115.228 1.122 RESID 13 (K): HA 4.296 4.296 4.393 -0.097 RESID 13 (K): CA 55.931 55.931 55.485 0.446 RESID 13 (K): CB 32.449 32.449 32.624 -0.175 RESID 13 (K): H 7.813 7.813 7.493 0.320 RESID 14 (K): N 115.317 115.317 115.586 -0.269 RESID 14 (K): HA 3.963 3.963 3.949 0.014 RESID 14 (K): CA 57.788 57.788 56.716 1.072 RESID 14 (K): CB 29.048 29.048 29.532 -0.484 RESID 14 (K): H 8.068 8.068 7.864 0.204 RESID 15 (I): N 118.373 118.373 119.921 -1.548 RESID 15 (I): HA 4.612 4.612 4.397 0.215 RESID 15 (I): CA 60.058 60.058 59.030 1.028 RESID 15 (I): CB 41.796 41.796 37.952 3.845 RESID 15 (I): H 7.573 7.573 8.472 -0.899 RESID 16 (S): N 125.057 125.057 121.364 3.693 RESID 16 (S): HA 4.566 4.566 4.671 -0.105 RESID 16 (S): CA 57.781 57.781 56.695 1.086 RESID 16 (S): H 9.457 9.457 9.583 -0.126 RESID 17 (Q): N 120.197 120.197 127.488 -7.291 RESID 17 (Q): HA 3.778 3.778 4.090 -0.312 RESID 17 (Q): CA 62.662 62.662 59.315 3.347 RESID 17 (Q): CB 29.661 29.661 28.368 1.293 RESID 17 (Q): H 9.544 9.544 9.137 0.407 RESID 18 (S): N 112.998 112.998 115.724 -2.726 RESID 18 (S): H 8.985 8.985 8.154 0.831 RESID 19 (E): N 124.112 124.112 122.058 2.054 RESID 19 (E): HA 4.106 4.106 4.053 0.053 RESID 19 (E): CA 59.513 59.513 58.603 0.910 RESID 19 (E): CB 30.439 30.439 29.473 0.966 RESID 19 (E): H 8.349 8.349 7.718 0.631 RESID 20 (L): N 119.955 119.955 121.822 -1.867 RESID 20 (L): HA 4.126 4.126 3.899 0.227 RESID 20 (L): CA 58.392 58.392 58.071 0.321 RESID 20 (L): H 8.321 8.321 8.581 -0.260 RESID 21 (A): N 119.830 119.830 120.874 -1.044 RESID 21 (A): HA 3.709 3.709 3.907 -0.198 RESID 21 (A): CA 56.272 56.272 55.061 1.211 RESID 21 (A): CB 17.735 17.735 18.015 -0.280 RESID 21 (A): H 8.595 8.595 8.842 -0.247 RESID 22 (A): N 117.258 117.258 121.310 -4.052 RESID 22 (A): HA 4.263 4.263 3.981 0.282 RESID 22 (A): CA 55.509 55.509 54.735 0.774 RESID 22 (A): CB 18.530 18.530 18.452 0.078 RESID 22 (A): H 7.818 7.818 7.526 0.292 RESID 23 (L): N 118.586 118.586 118.132 0.454 RESID 23 (L): HA 3.960 3.960 3.727 0.233 RESID 23 (L): CA 58.000 58.000 57.086 0.914 RESID 23 (L): H 7.537 7.537 7.688 -0.151 RESID 24 (L): N 114.488 114.488 114.656 -0.168 RESID 24 (L): HA 4.263 4.263 4.202 0.061 RESID 24 (L): CA 55.694 55.694 56.061 -0.367 RESID 24 (L): H 7.448 7.448 7.853 -0.405 RESID 25 (E): N 114.895 114.895 113.136 1.759 RESID 25 (E): HA 3.965 3.965 4.035 -0.070 RESID 25 (E): CA 58.048 58.048 57.264 0.784 RESID 25 (E): CB 27.893 27.893 27.821 0.072 RESID 25 (E): H 8.028 8.028 7.831 0.197 RESID 26 (V): N 109.697 109.697 113.169 -3.472 RESID 26 (V): HA 4.873 4.873 4.605 0.268 RESID 26 (V): CA 59.181 59.181 59.472 -0.291 RESID 26 (V): H 7.990 7.990 7.584 0.406 RESID 27 (S): N 114.369 114.369 116.690 -2.321 RESID 27 (S): HA 4.643 4.643 4.531 0.112 RESID 27 (S): CA 57.345 57.345 57.683 -0.338 RESID 27 (S): CB 63.110 63.110 65.175 -2.065 RESID 27 (S): H 8.633 8.633 8.387 0.246 RESID 28 (R): N 115.276 115.276 124.851 -9.575 RESID 28 (R): HA 3.728 3.728 3.922 -0.194 RESID 28 (R): CA 60.758 60.758 60.207 0.551 RESID 28 (R): CB 29.950 29.950 29.899 0.051 RESID 28 (R): H 8.236 8.236 9.001 -0.765 RESID 29 (Q): N 117.309 117.309 117.509 -0.200 RESID 29 (Q): HA 4.153 4.153 4.176 -0.023 RESID 29 (Q): CA 60.013 60.013 59.261 0.752 RESID 29 (Q): CB 28.468 28.468 27.793 0.675 RESID 29 (Q): H 8.835 8.835 8.748 0.087 RESID 30 (T): N 119.984 119.984 117.238 2.746 RESID 30 (T): HA 4.418 4.418 3.981 0.437 RESID 30 (T): CA 68.600 68.600 66.230 2.370 RESID 30 (T): CB 67.556 67.556 68.804 -1.248 RESID 30 (T): H 8.136 8.136 7.587 0.549 RESID 31 (I): N 118.828 118.828 121.380 -2.552 RESID 31 (I): HA 3.785 3.785 3.797 -0.012 RESID 31 (I): CA 61.929 61.929 63.301 -1.372 RESID 31 (I): CB 35.977 35.977 37.092 -1.115 RESID 31 (I): H 7.162 7.162 7.774 -0.612 RESID 32 (N): N 118.028 118.028 118.137 -0.109 RESID 32 (N): HA 4.330 4.330 4.676 -0.346 RESID 32 (N): CA 58.195 58.195 55.426 2.769 RESID 32 (N): CB 40.145 40.145 37.410 2.736 RESID 32 (N): H 8.668 8.668 9.053 -0.385 RESID 33 (G): N 124.941 124.941 109.099 15.842 RESID 33 (G): H 8.656 8.656 7.899 0.757 RESID 34 (I): N 122.198 122.198 123.411 -1.213 RESID 34 (I): HA 4.284 4.284 3.828 0.456 RESID 34 (I): CA 65.540 65.540 64.344 1.196 RESID 34 (I): CB 39.186 39.186 37.420 1.766 RESID 34 (I): H 8.205 8.205 7.175 1.030 RESID 35 (E): N 120.651 120.651 119.499 1.152 RESID 35 (E): HA 4.213 4.213 4.283 -0.070 RESID 35 (E): CA 60.592 60.592 59.039 1.553 RESID 35 (E): CB 29.752 29.752 29.050 0.702 RESID 35 (E): H 8.592 8.592 8.105 0.487 RESID 36 (K): N 115.995 115.995 119.848 -3.853 RESID 36 (K): HA 4.502 4.502 4.125 0.377 RESID 36 (K): CA 56.284 56.284 58.335 -2.051 RESID 36 (K): CB 32.839 32.839 33.299 -0.460 RESID 36 (K): H 8.111 8.111 7.556 0.555 RESID 37 (N): N 114.563 114.563 114.725 -0.162 RESID 37 (N): HA 4.748 4.748 4.717 0.031 RESID 37 (N): CA 55.688 55.688 53.184 2.504 RESID 37 (N): CB 37.804 37.804 39.114 -1.310 RESID 37 (N): H 8.223 8.223 8.464 -0.241 RESID 38 (K): N 115.051 115.051 121.657 -6.606 RESID 38 (K): HA 4.421 4.421 4.222 0.199 RESID 38 (K): CA 56.996 56.996 54.847 2.149 RESID 38 (K): CB 34.136 34.136 35.157 -1.021 RESID 38 (K): H 8.734 8.734 7.900 0.834 RESID 39 (Y): N 116.976 116.976 118.911 -1.935 RESID 39 (Y): HA 4.609 4.609 4.474 0.135 RESID 39 (Y): CA 56.377 56.377 56.325 0.052 RESID 39 (Y): H 7.089 7.089 7.361 -0.272 RESID 40 (N): N 123.607 123.607 119.677 3.930 RESID 40 (N): CB 39.376 39.376 37.917 1.458 RESID 40 (N): H 8.862 8.862 8.434 0.428 RESID 41 (P): HA 3.789 3.789 4.378 -0.589 RESID 41 (P): CA 63.470 63.470 62.794 0.677 RESID 41 (P): CB 32.461 32.461 32.111 0.350 RESID 42 (S): N 125.650 125.650 115.943 9.707 RESID 42 (S): HA 4.556 4.556 4.227 0.329 RESID 42 (S): CA 58.198 58.198 58.323 -0.125 RESID 42 (S): H 8.056 8.056 8.323 -0.267 RESID 43 (L): N 120.689 120.689 125.344 -4.655 RESID 43 (L): HA 3.913 3.913 4.065 -0.152 RESID 43 (L): CA 59.245 59.245 58.394 0.851 RESID 43 (L): H 9.296 9.296 8.795 0.501 RESID 44 (Q): N 115.960 115.960 119.266 -3.306 RESID 44 (Q): HA 3.697 3.697 4.113 -0.416 RESID 44 (Q): CA 60.872 60.872 59.006 1.866 RESID 44 (Q): CB 29.150 29.150 28.395 0.754 RESID 44 (Q): H 8.915 8.915 8.549 0.366 RESID 45 (L): N 119.431 119.431 120.421 -0.990 RESID 45 (L): HA 3.892 3.892 4.091 -0.199 RESID 45 (L): CA 55.524 55.524 57.737 -2.213 RESID 45 (L): H 8.093 8.093 8.047 0.046 RESID 46 (A): N 120.497 120.497 122.751 -2.254 RESID 46 (A): HA 4.034 4.034 3.994 0.040 RESID 46 (A): CA 56.501 56.501 55.477 1.024 RESID 46 (A): CB 20.653 20.653 18.207 2.446 RESID 46 (A): H 8.512 8.512 8.897 -0.385 RESID 47 (L): N 116.461 116.461 118.950 -2.489 RESID 47 (L): HA 4.214 4.214 3.892 0.322 RESID 47 (L): CA 58.401 58.401 58.070 0.331 RESID 47 (L): H 8.675 8.675 8.834 -0.159 RESID 48 (K): N 120.970 120.970 120.298 0.672 RESID 48 (K): HA 3.580 3.580 4.097 -0.517 RESID 48 (K): CA 60.727 60.727 60.027 0.700 RESID 48 (K): CB 33.168 33.168 32.427 0.741 RESID 48 (K): H 8.053 8.053 8.375 -0.322 RESID 49 (I): N 120.407 120.407 120.655 -0.248 RESID 49 (I): HA 3.598 3.598 3.742 -0.144 RESID 49 (I): CA 68.102 68.102 65.622 2.480 RESID 49 (I): H 8.783 8.783 8.635 0.148 RESID 50 (A): N 120.445 120.445 123.389 -2.944 RESID 50 (A): HA 4.070 4.070 4.364 -0.294 RESID 50 (A): CA 56.400 56.400 54.992 1.407 RESID 50 (A): CB 18.905 18.905 18.520 0.385 RESID 50 (A): H 8.182 8.182 8.845 -0.663 RESID 51 (Y): N 117.070 117.070 120.251 -3.181 RESID 51 (Y): HA 4.353 4.353 4.106 0.247 RESID 51 (Y): CA 62.353 62.353 62.168 0.185 RESID 51 (Y): H 8.170 8.170 8.689 -0.519 RESID 52 (Y): N 118.548 118.548 117.166 1.382 RESID 52 (Y): HA 4.304 4.304 4.247 0.057 RESID 52 (Y): CA 63.808 63.808 61.228 2.580 RESID 52 (Y): H 9.079 9.079 8.394 0.685 RESID 53 (L): N 115.427 115.427 117.942 -2.515 RESID 53 (L): HA 4.536 4.536 4.191 0.345 RESID 53 (L): CA 55.044 55.044 56.327 -1.283 RESID 53 (L): H 8.417 8.417 8.648 -0.231 RESID 54 (N): N 122.105 122.105 116.136 5.969 RESID 54 (N): HA 4.449 4.449 4.433 0.016 RESID 54 (N): CA 54.691 54.691 54.351 0.340 RESID 54 (N): CB 38.631 38.631 36.659 1.972 RESID 54 (N): H 8.090 8.090 8.095 -0.005 RESID 55 (T): N 114.929 114.929 114.446 0.483 RESID 55 (T): HA 4.933 4.933 4.727 0.206 RESID 55 (T): CA 60.962 60.962 60.926 0.036 RESID 55 (T): CB 75.743 75.743 71.613 4.130 RESID 55 (T): H 8.255 8.255 7.902 0.353 RESID 56 (P): HA 4.596 4.596 4.571 0.025 RESID 56 (P): CA 63.604 63.604 62.618 0.986 RESID 56 (P): CB 32.919 32.919 32.386 0.533 RESID 57 (L): HA 4.070 4.070 4.155 -0.085 RESID 57 (L): CA 60.622 60.622 58.113 2.509 RESID 58 (E): N 123.143 123.143 118.907 4.236 RESID 58 (E): HA 4.874 4.874 3.682 1.192 RESID 58 (E): CA 59.499 59.499 59.541 -0.042 RESID 58 (E): H 9.365 9.365 8.665 0.700 RESID 59 (D): N 117.681 117.681 118.611 -0.930 RESID 59 (D): HA 4.623 4.623 4.392 0.231 RESID 59 (D): CA 56.462 56.462 56.638 -0.176 RESID 59 (D): CB 40.891 40.891 40.644 0.247 RESID 59 (D): H 8.014 8.014 7.689 0.325 RESID 60 (I): N 119.519 119.519 115.783 3.736 RESID 60 (I): H 8.209 8.209 7.255 0.954 RESID 61 (F): N 115.960 115.960 116.705 -0.745 RESID 61 (F): H 8.532 8.532 7.681 0.851 RESID 62 (Q): N 116.724 116.724 120.157 -3.433 RESID 62 (Q): H 8.752 8.752 7.397 1.355 RESID 63 (W): N 125.611 125.611 123.111 2.500 RESID 63 (W): H 9.476 9.476 7.734 1.742 RESID 64 (Q): N 127.087 127.087 114.807 12.280 RESID 64 (Q): HA 4.179 4.179 4.053 0.126 RESID 64 (Q): CA 52.402 52.402 56.164 -3.762 RESID 64 (Q): CB 31.573 31.573 26.825 4.748 RESID 64 (Q): H 7.989 7.989 7.977 0.012 RESID 65 (P): HA 4.682 4.682 4.718 -0.036 RESID 65 (P): CA 62.514 62.514 63.099 -0.585 N HA C CA CB H RESID 3 (I): -18.392 0.578 ----- -1.332 1.731 0.647 RESID 4 (N): 13.189 ----- ----- ----- ----- 0.404 RESID 5 (N): 6.942 0.996 ----- -0.781 4.166 1.195 RESID 6 (L): -2.122 -0.029 ----- 2.743 ----- 0.756 RESID 7 (K): -0.204 -0.051 ----- 2.154 2.141 1.420 RESID 8 (L): -4.406 0.103 ----- 1.181 2.293 0.108 RESID 9 (I): -0.148 0.146 ----- 0.330 1.532 0.306 RESID 10 (R): -0.999 0.012 ----- 2.105 -0.861 0.415 RESID 11 (E): -2.276 0.060 ----- 1.508 1.016 0.007 RESID 12 (K): 1.229 0.187 ----- 1.170 0.454 0.474 RESID 13 (K): 1.122 -0.097 ----- 0.446 -0.175 0.320 RESID 14 (K): -0.269 0.014 ----- 1.072 -0.484 0.204 RESID 15 (I): -1.548 0.215 ----- 1.028 3.845 -0.899 RESID 16 (S): 3.693 -0.105 ----- 1.086 ----- -0.126 RESID 17 (Q): -7.291 -0.312 ----- 3.347 1.293 0.407 RESID 18 (S): -2.726 ----- ----- ----- ----- 0.831 RESID 19 (E): 2.054 0.053 ----- 0.910 0.966 0.631 RESID 20 (L): -1.867 0.227 ----- 0.321 ----- -0.260 RESID 21 (A): -1.044 -0.198 ----- 1.211 -0.280 -0.247 RESID 22 (A): -4.052 0.282 ----- 0.774 0.078 0.292 RESID 23 (L): 0.454 0.233 ----- 0.914 ----- -0.151 RESID 24 (L): -0.168 0.061 ----- -0.367 ----- -0.405 RESID 25 (E): 1.759 -0.070 ----- 0.784 0.072 0.197 RESID 26 (V): -3.472 0.268 ----- -0.291 ----- 0.406 RESID 27 (S): -2.321 0.112 ----- -0.338 -2.065 0.246 RESID 28 (R): -9.575 -0.194 ----- 0.551 0.051 -0.765 RESID 29 (Q): -0.200 -0.023 ----- 0.752 0.675 0.087 RESID 30 (T): 2.746 0.437 ----- 2.370 -1.248 0.549 RESID 31 (I): -2.552 -0.012 ----- -1.372 -1.115 -0.612 RESID 32 (N): -0.109 -0.346 ----- 2.769 2.736 -0.385 RESID 33 (G): 15.842 ----- ----- ----- ----- 0.757 RESID 34 (I): -1.213 0.456 ----- 1.196 1.766 1.030 RESID 35 (E): 1.152 -0.070 ----- 1.553 0.702 0.487 RESID 36 (K): -3.853 0.377 ----- -2.051 -0.460 0.555 RESID 37 (N): -0.162 0.031 ----- 2.504 -1.310 -0.241 RESID 38 (K): -6.606 0.199 ----- 2.149 -1.021 0.834 RESID 39 (Y): -1.935 0.135 ----- 0.052 ----- -0.272 RESID 40 (N): 3.930 ----- ----- ----- 1.458 0.428 RESID 41 (P): ----- -0.589 ----- 0.677 0.350 ----- RESID 42 (S): 9.707 0.329 ----- -0.125 ----- -0.267 RESID 43 (L): -4.655 -0.152 ----- 0.851 ----- 0.501 RESID 44 (Q): -3.306 -0.416 ----- 1.866 0.754 0.366 RESID 45 (L): -0.990 -0.199 ----- -2.213 ----- 0.046 RESID 46 (A): -2.254 0.040 ----- 1.024 2.446 -0.385 RESID 47 (L): -2.489 0.322 ----- 0.331 ----- -0.159 RESID 48 (K): 0.672 -0.517 ----- 0.700 0.741 -0.322 RESID 49 (I): -0.248 -0.144 ----- 2.480 ----- 0.148 RESID 50 (A): -2.944 -0.294 ----- 1.407 0.385 -0.663 RESID 51 (Y): -3.181 0.247 ----- 0.185 ----- -0.519 RESID 52 (Y): 1.382 0.057 ----- 2.580 ----- 0.685 RESID 53 (L): -2.515 0.345 ----- -1.283 ----- -0.231 RESID 54 (N): 5.969 0.016 ----- 0.340 1.972 -0.005 RESID 55 (T): 0.483 0.206 ----- 0.036 4.130 0.353 RESID 56 (P): ----- 0.025 ----- 0.986 0.533 ----- RESID 57 (L): ----- -0.085 ----- 2.509 ----- ----- RESID 58 (E): 4.236 1.192 ----- -0.042 ----- 0.700 RESID 59 (D): -0.930 0.231 ----- -0.176 0.247 0.325 RESID 60 (I): 3.736 ----- ----- ----- ----- 0.954 RESID 61 (F): -0.745 ----- ----- ----- ----- 0.851 RESID 62 (Q): -3.433 ----- ----- ----- ----- 1.355 RESID 63 (W): 2.500 ----- ----- ----- ----- 1.742 RESID 64 (Q): 12.280 0.126 ----- -3.762 4.748 0.012 RESID 65 (P): ----- -0.036 ----- -0.585 ----- ----- DATA CS_STAT_INFO N RMS: 5.096 ppm Count: 60 Average Difference: 0.191 +/- 5.136 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 55 Average Difference: -0.080 +/- 0.310 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: 1.527 ppm Count: 55 Average Difference: -0.695 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.873 ppm Count: 39 Average Difference: -0.958 +/- 1.630 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 60 Average Difference: -0.274 +/- 0.568 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 121.727 1.475 RESID 2 (I): CB 40.032 40.032 40.082 -0.050 RESID 2 (I): H 9.148 9.148 7.824 1.324 RESID 3 (I): N 108.681 108.681 127.654 -18.973 RESID 3 (I): HA 4.430 4.430 4.078 0.352 RESID 3 (I): CA 60.911 60.911 59.677 1.234 RESID 3 (I): CB 39.555 39.555 34.331 5.223 RESID 3 (I): H 9.416 9.416 8.805 0.611 RESID 4 (N): N 123.966 123.966 124.562 -0.596 RESID 4 (N): H 9.081 9.081 8.786 0.295 RESID 5 (N): N 120.745 120.745 120.431 0.314 RESID 5 (N): HA 5.429 5.429 4.996 0.433 RESID 5 (N): CA 52.356 52.356 52.587 -0.231 RESID 5 (N): CB 40.713 40.713 39.697 1.016 RESID 5 (N): H 9.369 9.369 8.862 0.507 RESID 6 (L): N 120.594 120.594 124.723 -4.129 RESID 6 (L): HA 3.766 3.766 4.180 -0.414 RESID 6 (L): CA 60.599 60.599 58.052 2.547 RESID 6 (L): H 8.538 8.538 8.780 -0.242 RESID 7 (K): N 118.177 118.177 118.997 -0.820 RESID 7 (K): HA 3.908 3.908 3.944 -0.036 RESID 7 (K): CA 61.306 61.306 59.272 2.034 RESID 7 (K): CB 33.203 33.203 31.096 2.107 RESID 7 (K): H 8.940 8.940 9.658 -0.718 RESID 8 (L): N 116.356 116.356 119.715 -3.359 RESID 8 (L): HA 4.172 4.172 4.186 -0.014 RESID 8 (L): CA 58.290 58.290 56.872 1.418 RESID 8 (L): CB 42.928 42.928 40.870 2.058 RESID 8 (L): H 7.687 7.687 7.812 -0.125 RESID 9 (I): N 119.134 119.134 118.346 0.788 RESID 9 (I): HA 3.813 3.813 3.577 0.236 RESID 9 (I): CA 63.858 63.858 65.255 -1.397 RESID 9 (I): CB 37.830 37.830 37.696 0.134 RESID 9 (I): H 8.225 8.225 7.540 0.685 RESID 10 (R): N 120.162 120.162 120.869 -0.707 RESID 10 (R): HA 3.879 3.879 3.936 -0.057 RESID 10 (R): CA 61.668 61.668 59.646 2.022 RESID 10 (R): CB 29.399 29.399 30.265 -0.865 RESID 10 (R): H 9.259 9.259 8.866 0.393 RESID 11 (E): N 115.878 115.878 119.334 -3.456 RESID 11 (E): HA 4.172 4.172 4.153 0.019 RESID 11 (E): CA 60.286 60.286 59.093 1.193 RESID 11 (E): CB 29.814 29.814 28.660 1.154 RESID 11 (E): H 8.703 8.703 9.038 -0.335 RESID 12 (K): N 122.935 122.935 121.647 1.288 RESID 12 (K): HA 4.206 4.206 4.010 0.196 RESID 12 (K): CA 60.275 60.275 59.205 1.070 RESID 12 (K): CB 32.898 32.898 32.454 0.444 RESID 12 (K): H 8.256 8.256 8.015 0.241 RESID 13 (K): N 116.350 116.350 115.807 0.543 RESID 13 (K): HA 4.296 4.296 4.297 -0.001 RESID 13 (K): CA 55.931 55.931 55.857 0.074 RESID 13 (K): CB 32.449 32.449 32.802 -0.353 RESID 13 (K): H 7.813 7.813 7.519 0.294 RESID 14 (K): N 115.317 115.317 115.824 -0.507 RESID 14 (K): HA 3.963 3.963 4.028 -0.065 RESID 14 (K): CA 57.788 57.788 56.648 1.140 RESID 14 (K): CB 29.048 29.048 29.837 -0.788 RESID 14 (K): H 8.068 8.068 7.549 0.519 RESID 15 (I): N 118.373 118.373 120.014 -1.641 RESID 15 (I): HA 4.612 4.612 4.056 0.556 RESID 15 (I): CA 60.058 60.058 58.903 1.155 RESID 15 (I): CB 41.796 41.796 38.065 3.731 RESID 15 (I): H 7.573 7.573 8.660 -1.087 RESID 16 (S): N 125.057 125.057 122.080 2.977 RESID 16 (S): HA 4.566 4.566 4.532 0.034 RESID 16 (S): CA 57.781 57.781 58.803 -1.022 RESID 16 (S): H 9.457 9.457 9.412 0.045 RESID 17 (Q): N 120.197 120.197 124.663 -4.466 RESID 17 (Q): HA 3.778 3.778 4.090 -0.312 RESID 17 (Q): CA 62.662 62.662 59.530 3.132 RESID 17 (Q): CB 29.661 29.661 28.533 1.128 RESID 17 (Q): H 9.544 9.544 9.008 0.536 RESID 18 (S): N 112.998 112.998 114.727 -1.729 RESID 18 (S): H 8.985 8.985 8.614 0.371 RESID 19 (E): N 124.112 124.112 122.131 1.981 RESID 19 (E): HA 4.106 4.106 4.121 -0.015 RESID 19 (E): CA 59.513 59.513 59.108 0.405 RESID 19 (E): CB 30.439 30.439 29.148 1.291 RESID 19 (E): H 8.349 8.349 8.405 -0.056 RESID 20 (L): N 119.955 119.955 117.588 2.367 RESID 20 (L): HA 4.126 4.126 3.957 0.169 RESID 20 (L): CA 58.392 58.392 57.314 1.078 RESID 20 (L): H 8.321 8.321 7.524 0.797 RESID 21 (A): N 119.830 119.830 122.700 -2.870 RESID 21 (A): HA 3.709 3.709 3.889 -0.180 RESID 21 (A): CA 56.272 56.272 55.100 1.171 RESID 21 (A): CB 17.735 17.735 17.965 -0.230 RESID 21 (A): H 8.595 8.595 7.703 0.892 RESID 22 (A): N 117.258 117.258 121.270 -4.012 RESID 22 (A): HA 4.263 4.263 4.045 0.218 RESID 22 (A): CA 55.509 55.509 54.700 0.809 RESID 22 (A): CB 18.530 18.530 18.442 0.088 RESID 22 (A): H 7.818 7.818 7.502 0.316 RESID 23 (L): N 118.586 118.586 118.832 -0.246 RESID 23 (L): HA 3.960 3.960 3.935 0.025 RESID 23 (L): CA 58.000 58.000 57.354 0.646 RESID 23 (L): H 7.537 7.537 7.474 0.063 RESID 24 (L): N 114.488 114.488 114.097 0.391 RESID 24 (L): HA 4.263 4.263 4.208 0.055 RESID 24 (L): CA 55.694 55.694 55.197 0.497 RESID 24 (L): H 7.448 7.448 7.969 -0.521 RESID 25 (E): N 114.895 114.895 113.703 1.192 RESID 25 (E): HA 3.965 3.965 4.050 -0.085 RESID 25 (E): CA 58.048 58.048 57.220 0.828 RESID 25 (E): CB 27.893 27.893 27.218 0.675 RESID 25 (E): H 8.028 8.028 7.774 0.254 RESID 26 (V): N 109.697 109.697 112.355 -2.658 RESID 26 (V): HA 4.873 4.873 4.700 0.173 RESID 26 (V): CA 59.181 59.181 59.379 -0.198 RESID 26 (V): H 7.990 7.990 7.805 0.185 RESID 27 (S): N 114.369 114.369 115.703 -1.334 RESID 27 (S): HA 4.643 4.643 4.586 0.057 RESID 27 (S): CA 57.345 57.345 57.556 -0.211 RESID 27 (S): CB 63.110 63.110 64.217 -1.107 RESID 27 (S): H 8.633 8.633 8.303 0.330 RESID 28 (R): N 115.276 115.276 124.271 -8.995 RESID 28 (R): HA 3.728 3.728 3.957 -0.229 RESID 28 (R): CA 60.758 60.758 60.242 0.516 RESID 28 (R): CB 29.950 29.950 29.995 -0.045 RESID 28 (R): H 8.236 8.236 8.967 -0.731 RESID 29 (Q): N 117.309 117.309 115.980 1.329 RESID 29 (Q): HA 4.153 4.153 4.192 -0.039 RESID 29 (Q): CA 60.013 60.013 58.949 1.064 RESID 29 (Q): CB 28.468 28.468 27.604 0.864 RESID 29 (Q): H 8.835 8.835 8.845 -0.010 RESID 30 (T): N 119.984 119.984 115.279 4.705 RESID 30 (T): HA 4.418 4.418 4.044 0.374 RESID 30 (T): CA 68.600 68.600 65.498 3.102 RESID 30 (T): CB 67.556 67.556 68.622 -1.066 RESID 30 (T): H 8.136 8.136 7.384 0.752 RESID 31 (I): N 118.828 118.828 122.561 -3.733 RESID 31 (I): HA 3.785 3.785 3.752 0.033 RESID 31 (I): CA 61.929 61.929 63.751 -1.822 RESID 31 (I): CB 35.977 35.977 36.898 -0.921 RESID 31 (I): H 7.162 7.162 7.830 -0.668 RESID 32 (N): N 118.028 118.028 118.076 -0.048 RESID 32 (N): HA 4.330 4.330 4.755 -0.425 RESID 32 (N): CA 58.195 58.195 55.116 3.079 RESID 32 (N): CB 40.145 40.145 37.477 2.668 RESID 32 (N): H 8.668 8.668 8.864 -0.196 RESID 33 (G): N 124.941 124.941 109.325 15.616 RESID 33 (G): H 8.656 8.656 8.466 0.190 RESID 34 (I): N 122.198 122.198 122.996 -0.798 RESID 34 (I): HA 4.284 4.284 3.722 0.562 RESID 34 (I): CA 65.540 65.540 64.790 0.750 RESID 34 (I): CB 39.186 39.186 37.769 1.417 RESID 34 (I): H 8.205 8.205 7.975 0.230 RESID 35 (E): N 120.651 120.651 118.651 2.000 RESID 35 (E): HA 4.213 4.213 4.152 0.061 RESID 35 (E): CA 60.592 60.592 58.211 2.381 RESID 35 (E): CB 29.752 29.752 29.292 0.460 RESID 35 (E): H 8.592 8.592 7.635 0.957 RESID 36 (K): N 115.995 115.995 119.426 -3.431 RESID 36 (K): HA 4.502 4.502 4.134 0.368 RESID 36 (K): CA 56.284 56.284 58.129 -1.845 RESID 36 (K): CB 32.839 32.839 33.565 -0.725 RESID 36 (K): H 8.111 8.111 8.242 -0.131 RESID 37 (N): N 114.563 114.563 113.838 0.725 RESID 37 (N): HA 4.748 4.748 4.544 0.204 RESID 37 (N): CA 55.688 55.688 53.096 2.592 RESID 37 (N): CB 37.804 37.804 38.274 -0.470 RESID 37 (N): H 8.223 8.223 8.424 -0.201 RESID 38 (K): N 115.051 115.051 121.710 -6.659 RESID 38 (K): HA 4.421 4.421 4.176 0.245 RESID 38 (K): CA 56.996 56.996 54.352 2.644 RESID 38 (K): CB 34.136 34.136 35.216 -1.080 RESID 38 (K): H 8.734 8.734 7.656 1.078 RESID 39 (Y): N 116.976 116.976 118.489 -1.513 RESID 39 (Y): HA 4.609 4.609 4.351 0.258 RESID 39 (Y): CA 56.377 56.377 56.860 -0.483 RESID 39 (Y): H 7.089 7.089 7.199 -0.110 RESID 40 (N): N 123.607 123.607 122.409 1.198 RESID 40 (N): CB 39.376 39.376 39.177 0.199 RESID 40 (N): H 8.862 8.862 8.409 0.453 RESID 41 (P): HA 3.789 3.789 4.595 -0.806 RESID 41 (P): CA 63.470 63.470 62.758 0.713 RESID 41 (P): CB 32.461 32.461 32.478 -0.017 RESID 42 (S): N 125.650 125.650 115.776 9.874 RESID 42 (S): HA 4.556 4.556 4.441 0.115 RESID 42 (S): CA 58.198 58.198 58.129 0.069 RESID 42 (S): H 8.056 8.056 8.196 -0.140 RESID 43 (L): N 120.689 120.689 123.807 -3.118 RESID 43 (L): HA 3.913 3.913 4.246 -0.333 RESID 43 (L): CA 59.245 59.245 58.659 0.586 RESID 43 (L): H 9.296 9.296 8.867 0.429 RESID 44 (Q): N 115.960 115.960 119.376 -3.416 RESID 44 (Q): HA 3.697 3.697 4.108 -0.411 RESID 44 (Q): CA 60.872 60.872 59.314 1.558 RESID 44 (Q): CB 29.150 29.150 28.119 1.031 RESID 44 (Q): H 8.915 8.915 8.719 0.196 RESID 45 (L): N 119.431 119.431 120.099 -0.668 RESID 45 (L): HA 3.892 3.892 4.122 -0.230 RESID 45 (L): CA 55.524 55.524 57.835 -2.311 RESID 45 (L): H 8.093 8.093 8.182 -0.089 RESID 46 (A): N 120.497 120.497 122.733 -2.236 RESID 46 (A): HA 4.034 4.034 4.196 -0.162 RESID 46 (A): CA 56.501 56.501 55.517 0.984 RESID 46 (A): CB 20.653 20.653 18.384 2.269 RESID 46 (A): H 8.512 8.512 8.592 -0.080 RESID 47 (L): N 116.461 116.461 118.886 -2.425 RESID 47 (L): HA 4.214 4.214 3.838 0.376 RESID 47 (L): CA 58.401 58.401 58.167 0.234 RESID 47 (L): H 8.675 8.675 8.964 -0.289 RESID 48 (K): N 120.970 120.970 120.229 0.741 RESID 48 (K): HA 3.580 3.580 4.102 -0.522 RESID 48 (K): CA 60.727 60.727 59.986 0.742 RESID 48 (K): CB 33.168 33.168 32.343 0.825 RESID 48 (K): H 8.053 8.053 8.264 -0.211 RESID 49 (I): N 120.407 120.407 120.382 0.025 RESID 49 (I): HA 3.598 3.598 3.805 -0.207 RESID 49 (I): CA 68.102 68.102 65.259 2.843 RESID 49 (I): H 8.783 8.783 8.333 0.450 RESID 50 (A): N 120.445 120.445 122.763 -2.318 RESID 50 (A): HA 4.070 4.070 4.076 -0.006 RESID 50 (A): CA 56.400 56.400 55.035 1.365 RESID 50 (A): CB 18.905 18.905 18.397 0.508 RESID 50 (A): H 8.182 8.182 8.583 -0.401 RESID 51 (Y): N 117.070 117.070 120.458 -3.388 RESID 51 (Y): HA 4.353 4.353 4.098 0.255 RESID 51 (Y): CA 62.353 62.353 62.012 0.341 RESID 51 (Y): H 8.170 8.170 8.770 -0.600 RESID 52 (Y): N 118.548 118.548 118.090 0.458 RESID 52 (Y): HA 4.304 4.304 4.086 0.218 RESID 52 (Y): CA 63.808 63.808 60.874 2.934 RESID 52 (Y): H 9.079 9.079 8.140 0.939 RESID 53 (L): N 115.427 115.427 117.531 -2.104 RESID 53 (L): HA 4.536 4.536 3.950 0.586 RESID 53 (L): CA 55.044 55.044 54.781 0.263 RESID 53 (L): H 8.417 8.417 8.459 -0.042 RESID 54 (N): N 122.105 122.105 115.140 6.965 RESID 54 (N): HA 4.449 4.449 4.329 0.120 RESID 54 (N): CA 54.691 54.691 54.231 0.460 RESID 54 (N): CB 38.631 38.631 36.977 1.654 RESID 54 (N): H 8.090 8.090 8.455 -0.365 RESID 55 (T): N 114.929 114.929 115.464 -0.535 RESID 55 (T): HA 4.933 4.933 4.676 0.257 RESID 55 (T): CA 60.962 60.962 60.157 0.805 RESID 55 (T): CB 75.743 75.743 70.605 5.138 RESID 55 (T): H 8.255 8.255 7.557 0.698 RESID 56 (P): HA 4.596 4.596 4.436 0.160 RESID 56 (P): CA 63.604 63.604 62.454 1.150 RESID 56 (P): CB 32.919 32.919 32.381 0.538 RESID 57 (L): HA 4.070 4.070 3.838 0.232 RESID 57 (L): CA 60.622 60.622 58.239 2.383 RESID 58 (E): N 123.143 123.143 118.778 4.365 RESID 58 (E): HA 4.874 4.874 3.998 0.876 RESID 58 (E): CA 59.499 59.499 59.779 -0.280 RESID 58 (E): H 9.365 9.365 8.783 0.582 RESID 59 (D): N 117.681 117.681 118.793 -1.112 RESID 59 (D): HA 4.623 4.623 4.442 0.181 RESID 59 (D): CA 56.462 56.462 56.481 -0.019 RESID 59 (D): CB 40.891 40.891 40.673 0.218 RESID 59 (D): H 8.014 8.014 7.635 0.379 RESID 60 (I): N 119.519 119.519 116.911 2.608 RESID 60 (I): H 8.209 8.209 7.562 0.647 RESID 61 (F): N 115.960 115.960 109.497 6.463 RESID 61 (F): H 8.532 8.532 8.445 0.087 RESID 62 (Q): N 116.724 116.724 117.624 -0.900 RESID 62 (Q): H 8.752 8.752 8.230 0.522 RESID 63 (W): N 125.611 125.611 122.657 2.954 RESID 63 (W): H 9.476 9.476 8.452 1.024 RESID 64 (Q): N 127.087 127.087 114.755 12.332 RESID 64 (Q): HA 4.179 4.179 4.041 0.138 RESID 64 (Q): CA 52.402 52.402 55.790 -3.388 RESID 64 (Q): CB 31.573 31.573 26.371 5.202 RESID 64 (Q): H 7.989 7.989 8.525 -0.536 RESID 65 (P): HA 4.682 4.682 3.778 0.904 RESID 65 (P): CA 62.514 62.514 63.987 -1.473 N HA C CA CB H RESID 3 (I): -18.973 0.352 ----- 1.234 5.223 0.611 RESID 4 (N): -0.596 ----- ----- ----- ----- 0.295 RESID 5 (N): 0.314 0.433 ----- -0.231 1.016 0.507 RESID 6 (L): -4.129 -0.414 ----- 2.547 ----- -0.242 RESID 7 (K): -0.820 -0.036 ----- 2.034 2.107 -0.718 RESID 8 (L): -3.359 -0.014 ----- 1.418 2.058 -0.125 RESID 9 (I): 0.788 0.236 ----- -1.397 0.134 0.685 RESID 10 (R): -0.707 -0.057 ----- 2.022 -0.865 0.393 RESID 11 (E): -3.456 0.019 ----- 1.193 1.154 -0.335 RESID 12 (K): 1.288 0.196 ----- 1.070 0.444 0.241 RESID 13 (K): 0.543 -0.001 ----- 0.074 -0.353 0.294 RESID 14 (K): -0.507 -0.065 ----- 1.140 -0.788 0.519 RESID 15 (I): -1.641 0.556 ----- 1.155 3.731 -1.087 RESID 16 (S): 2.977 0.034 ----- -1.022 ----- 0.045 RESID 17 (Q): -4.466 -0.312 ----- 3.132 1.128 0.536 RESID 18 (S): -1.729 ----- ----- ----- ----- 0.371 RESID 19 (E): 1.981 -0.015 ----- 0.405 1.291 -0.056 RESID 20 (L): 2.367 0.169 ----- 1.078 ----- 0.797 RESID 21 (A): -2.870 -0.180 ----- 1.171 -0.230 0.892 RESID 22 (A): -4.012 0.218 ----- 0.809 0.088 0.316 RESID 23 (L): -0.246 0.025 ----- 0.646 ----- 0.063 RESID 24 (L): 0.391 0.055 ----- 0.497 ----- -0.521 RESID 25 (E): 1.192 -0.085 ----- 0.828 0.675 0.254 RESID 26 (V): -2.658 0.173 ----- -0.198 ----- 0.185 RESID 27 (S): -1.334 0.057 ----- -0.211 -1.107 0.330 RESID 28 (R): -8.995 -0.229 ----- 0.516 -0.045 -0.731 RESID 29 (Q): 1.329 -0.039 ----- 1.064 0.864 -0.010 RESID 30 (T): 4.705 0.374 ----- 3.102 -1.066 0.752 RESID 31 (I): -3.733 0.033 ----- -1.822 -0.921 -0.668 RESID 32 (N): -0.048 -0.425 ----- 3.079 2.668 -0.196 RESID 33 (G): 15.616 ----- ----- ----- ----- 0.190 RESID 34 (I): -0.798 0.562 ----- 0.750 1.417 0.230 RESID 35 (E): 2.000 0.061 ----- 2.381 0.460 0.957 RESID 36 (K): -3.431 0.368 ----- -1.845 -0.725 -0.131 RESID 37 (N): 0.725 0.204 ----- 2.592 -0.470 -0.201 RESID 38 (K): -6.659 0.245 ----- 2.644 -1.080 1.078 RESID 39 (Y): -1.513 0.258 ----- -0.483 ----- -0.110 RESID 40 (N): 1.198 ----- ----- ----- 0.199 0.453 RESID 41 (P): ----- -0.806 ----- 0.713 -0.017 ----- RESID 42 (S): 9.874 0.115 ----- 0.069 ----- -0.140 RESID 43 (L): -3.118 -0.333 ----- 0.586 ----- 0.429 RESID 44 (Q): -3.416 -0.411 ----- 1.558 1.031 0.196 RESID 45 (L): -0.668 -0.230 ----- -2.311 ----- -0.089 RESID 46 (A): -2.236 -0.162 ----- 0.984 2.269 -0.080 RESID 47 (L): -2.425 0.376 ----- 0.234 ----- -0.289 RESID 48 (K): 0.741 -0.522 ----- 0.742 0.825 -0.211 RESID 49 (I): 0.025 -0.207 ----- 2.843 ----- 0.450 RESID 50 (A): -2.318 -0.006 ----- 1.365 0.508 -0.401 RESID 51 (Y): -3.388 0.255 ----- 0.341 ----- -0.600 RESID 52 (Y): 0.458 0.218 ----- 2.934 ----- 0.939 RESID 53 (L): -2.104 0.586 ----- 0.263 ----- -0.042 RESID 54 (N): 6.965 0.120 ----- 0.460 1.654 -0.365 RESID 55 (T): -0.535 0.257 ----- 0.805 5.138 0.698 RESID 56 (P): ----- 0.160 ----- 1.150 0.538 ----- RESID 57 (L): ----- 0.232 ----- 2.383 ----- ----- RESID 58 (E): 4.365 0.876 ----- -0.280 ----- 0.582 RESID 59 (D): -1.112 0.181 ----- -0.019 0.218 0.379 RESID 60 (I): 2.608 ----- ----- ----- ----- 0.647 RESID 61 (F): 6.463 ----- ----- ----- ----- 0.087 RESID 62 (Q): -0.900 ----- ----- ----- ----- 0.522 RESID 63 (W): 2.954 ----- ----- ----- ----- 1.024 RESID 64 (Q): 12.332 0.138 ----- -3.388 5.202 -0.536 RESID 65 (P): ----- 0.904 ----- -1.473 ----- ----- DATA CS_STAT_INFO N RMS: 4.734 ppm Count: 60 Average Difference: 0.220 +/- 4.769 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 55 Average Difference: -0.082 +/- 0.319 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: 1.590 ppm Count: 55 Average Difference: -0.751 +/- 1.414 ppm DATA CS_STAT_INFO CB RMS: 1.870 ppm Count: 39 Average Difference: -0.880 +/- 1.671 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 60 Average Difference: -0.173 +/- 0.507 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 122.481 0.721 RESID 2 (I): CB 40.032 40.032 34.709 5.323 RESID 2 (I): H 9.148 9.148 8.208 0.940 RESID 3 (I): N 108.681 108.681 120.156 -11.475 RESID 3 (I): HA 4.430 4.430 3.482 0.948 RESID 3 (I): CA 60.911 60.911 64.556 -3.645 RESID 3 (I): CB 39.555 39.555 36.502 3.053 RESID 3 (I): H 9.416 9.416 8.782 0.634 RESID 4 (N): N 123.966 123.966 116.127 7.839 RESID 4 (N): H 9.081 9.081 8.819 0.262 RESID 5 (N): N 120.745 120.745 114.831 5.914 RESID 5 (N): HA 5.429 5.429 4.826 0.603 RESID 5 (N): CA 52.356 52.356 51.337 1.019 RESID 5 (N): CB 40.713 40.713 38.408 2.304 RESID 5 (N): H 9.369 9.369 7.908 1.461 RESID 6 (L): N 120.594 120.594 122.520 -1.926 RESID 6 (L): HA 3.766 3.766 3.827 -0.061 RESID 6 (L): CA 60.599 60.599 57.825 2.773 RESID 6 (L): H 8.538 8.538 7.353 1.185 RESID 7 (K): N 118.177 118.177 117.936 0.241 RESID 7 (K): HA 3.908 3.908 4.091 -0.183 RESID 7 (K): CA 61.306 61.306 59.172 2.134 RESID 7 (K): CB 33.203 33.203 31.284 1.919 RESID 7 (K): H 8.940 8.940 8.123 0.817 RESID 8 (L): N 116.356 116.356 119.081 -2.725 RESID 8 (L): HA 4.172 4.172 4.084 0.088 RESID 8 (L): CA 58.290 58.290 57.114 1.175 RESID 8 (L): CB 42.928 42.928 40.578 2.350 RESID 8 (L): H 7.687 7.687 7.715 -0.028 RESID 9 (I): N 119.134 119.134 117.935 1.199 RESID 9 (I): HA 3.813 3.813 3.589 0.224 RESID 9 (I): CA 63.858 63.858 65.079 -1.221 RESID 9 (I): CB 37.830 37.830 37.427 0.403 RESID 9 (I): H 8.225 8.225 7.462 0.763 RESID 10 (R): N 120.162 120.162 121.180 -1.018 RESID 10 (R): HA 3.879 3.879 3.894 -0.015 RESID 10 (R): CA 61.668 61.668 59.497 2.171 RESID 10 (R): CB 29.399 29.399 30.335 -0.937 RESID 10 (R): H 9.259 9.259 8.345 0.914 RESID 11 (E): N 115.878 115.878 118.564 -2.686 RESID 11 (E): HA 4.172 4.172 4.167 0.005 RESID 11 (E): CA 60.286 60.286 58.792 1.494 RESID 11 (E): CB 29.814 29.814 28.733 1.081 RESID 11 (E): H 8.703 8.703 9.090 -0.387 RESID 12 (K): N 122.935 122.935 121.930 1.005 RESID 12 (K): HA 4.206 4.206 4.026 0.180 RESID 12 (K): CA 60.275 60.275 59.037 1.238 RESID 12 (K): CB 32.898 32.898 32.455 0.443 RESID 12 (K): H 8.256 8.256 7.860 0.396 RESID 13 (K): N 116.350 116.350 115.689 0.661 RESID 13 (K): HA 4.296 4.296 4.368 -0.072 RESID 13 (K): CA 55.931 55.931 55.580 0.351 RESID 13 (K): CB 32.449 32.449 32.552 -0.103 RESID 13 (K): H 7.813 7.813 7.597 0.216 RESID 14 (K): N 115.317 115.317 114.466 0.851 RESID 14 (K): HA 3.963 3.963 3.964 -0.001 RESID 14 (K): CA 57.788 57.788 56.431 1.357 RESID 14 (K): CB 29.048 29.048 29.124 -0.076 RESID 14 (K): H 8.068 8.068 7.807 0.261 RESID 15 (I): N 118.373 118.373 120.544 -2.171 RESID 15 (I): HA 4.612 4.612 4.275 0.337 RESID 15 (I): CA 60.058 60.058 59.279 0.779 RESID 15 (I): CB 41.796 41.796 37.533 4.263 RESID 15 (I): H 7.573 7.573 8.502 -0.929 RESID 16 (S): N 125.057 125.057 123.756 1.301 RESID 16 (S): HA 4.566 4.566 4.608 -0.042 RESID 16 (S): CA 57.781 57.781 58.565 -0.784 RESID 16 (S): H 9.457 9.457 9.638 -0.181 RESID 17 (Q): N 120.197 120.197 125.673 -5.476 RESID 17 (Q): HA 3.778 3.778 4.089 -0.311 RESID 17 (Q): CA 62.662 62.662 59.557 3.105 RESID 17 (Q): CB 29.661 29.661 28.196 1.465 RESID 17 (Q): H 9.544 9.544 9.095 0.449 RESID 18 (S): N 112.998 112.998 114.960 -1.962 RESID 18 (S): H 8.985 8.985 8.723 0.262 RESID 19 (E): N 124.112 124.112 122.062 2.050 RESID 19 (E): HA 4.106 4.106 4.140 -0.034 RESID 19 (E): CA 59.513 59.513 58.511 1.002 RESID 19 (E): CB 30.439 30.439 29.039 1.400 RESID 19 (E): H 8.349 8.349 8.290 0.059 RESID 20 (L): N 119.955 119.955 122.125 -2.170 RESID 20 (L): HA 4.126 4.126 3.861 0.265 RESID 20 (L): CA 58.392 58.392 58.140 0.252 RESID 20 (L): H 8.321 8.321 8.314 0.007 RESID 21 (A): N 119.830 119.830 120.849 -1.019 RESID 21 (A): HA 3.709 3.709 3.893 -0.184 RESID 21 (A): CA 56.272 56.272 55.125 1.147 RESID 21 (A): CB 17.735 17.735 17.967 -0.232 RESID 21 (A): H 8.595 8.595 8.698 -0.103 RESID 22 (A): N 117.258 117.258 120.972 -3.714 RESID 22 (A): HA 4.263 4.263 3.978 0.285 RESID 22 (A): CA 55.509 55.509 54.717 0.792 RESID 22 (A): CB 18.530 18.530 18.433 0.097 RESID 22 (A): H 7.818 7.818 7.376 0.442 RESID 23 (L): N 118.586 118.586 117.849 0.737 RESID 23 (L): HA 3.960 3.960 3.743 0.217 RESID 23 (L): CA 58.000 58.000 56.887 1.113 RESID 23 (L): H 7.537 7.537 7.396 0.141 RESID 24 (L): N 114.488 114.488 115.262 -0.774 RESID 24 (L): HA 4.263 4.263 4.236 0.027 RESID 24 (L): CA 55.694 55.694 56.433 -0.739 RESID 24 (L): H 7.448 7.448 7.970 -0.522 RESID 25 (E): N 114.895 114.895 113.400 1.495 RESID 25 (E): HA 3.965 3.965 4.004 -0.039 RESID 25 (E): CA 58.048 58.048 57.217 0.831 RESID 25 (E): CB 27.893 27.893 27.616 0.277 RESID 25 (E): H 8.028 8.028 8.330 -0.302 RESID 26 (V): N 109.697 109.697 112.457 -2.760 RESID 26 (V): HA 4.873 4.873 4.470 0.403 RESID 26 (V): CA 59.181 59.181 59.341 -0.160 RESID 26 (V): H 7.990 7.990 7.801 0.189 RESID 27 (S): N 114.369 114.369 116.036 -1.667 RESID 27 (S): HA 4.643 4.643 4.586 0.057 RESID 27 (S): CA 57.345 57.345 58.331 -0.986 RESID 27 (S): CB 63.110 63.110 63.915 -0.805 RESID 27 (S): H 8.633 8.633 8.437 0.196 RESID 28 (R): N 115.276 115.276 127.389 -12.113 RESID 28 (R): HA 3.728 3.728 3.891 -0.163 RESID 28 (R): CA 60.758 60.758 60.334 0.424 RESID 28 (R): CB 29.950 29.950 29.913 0.037 RESID 28 (R): H 8.236 8.236 8.997 -0.761 RESID 29 (Q): N 117.309 117.309 116.593 0.716 RESID 29 (Q): HA 4.153 4.153 4.080 0.073 RESID 29 (Q): CA 60.013 60.013 58.955 1.058 RESID 29 (Q): CB 28.468 28.468 27.656 0.812 RESID 29 (Q): H 8.835 8.835 8.918 -0.083 RESID 30 (T): N 119.984 119.984 115.582 4.402 RESID 30 (T): HA 4.418 4.418 4.078 0.340 RESID 30 (T): CA 68.600 68.600 65.241 3.359 RESID 30 (T): CB 67.556 67.556 68.482 -0.926 RESID 30 (T): H 8.136 8.136 7.443 0.693 RESID 31 (I): N 118.828 118.828 122.666 -3.838 RESID 31 (I): HA 3.785 3.785 3.844 -0.059 RESID 31 (I): CA 61.929 61.929 63.183 -1.254 RESID 31 (I): CB 35.977 35.977 36.703 -0.726 RESID 31 (I): H 7.162 7.162 7.810 -0.648 RESID 32 (N): N 118.028 118.028 118.390 -0.362 RESID 32 (N): HA 4.330 4.330 4.663 -0.333 RESID 32 (N): CA 58.195 58.195 56.102 2.093 RESID 32 (N): CB 40.145 40.145 37.911 2.234 RESID 32 (N): H 8.668 8.668 8.982 -0.314 RESID 33 (G): N 124.941 124.941 109.562 15.379 RESID 33 (G): H 8.656 8.656 7.886 0.769 RESID 34 (I): N 122.198 122.198 122.670 -0.472 RESID 34 (I): HA 4.284 4.284 3.751 0.533 RESID 34 (I): CA 65.540 65.540 64.675 0.865 RESID 34 (I): CB 39.186 39.186 38.156 1.030 RESID 34 (I): H 8.205 8.205 7.761 0.444 RESID 35 (E): N 120.651 120.651 119.381 1.270 RESID 35 (E): HA 4.213 4.213 4.117 0.096 RESID 35 (E): CA 60.592 60.592 59.152 1.440 RESID 35 (E): CB 29.752 29.752 29.200 0.552 RESID 35 (E): H 8.592 8.592 8.315 0.277 RESID 36 (K): N 115.995 115.995 118.554 -2.559 RESID 36 (K): HA 4.502 4.502 4.024 0.478 RESID 36 (K): CA 56.284 56.284 58.657 -2.373 RESID 36 (K): CB 32.839 32.839 33.186 -0.347 RESID 36 (K): H 8.111 8.111 7.559 0.552 RESID 37 (N): N 114.563 114.563 112.892 1.671 RESID 37 (N): HA 4.748 4.748 4.699 0.049 RESID 37 (N): CA 55.688 55.688 53.164 2.524 RESID 37 (N): CB 37.804 37.804 38.482 -0.678 RESID 37 (N): H 8.223 8.223 7.873 0.350 RESID 38 (K): N 115.051 115.051 121.331 -6.280 RESID 38 (K): HA 4.421 4.421 4.533 -0.112 RESID 38 (K): CA 56.996 56.996 56.575 0.420 RESID 38 (K): CB 34.136 34.136 34.014 0.122 RESID 38 (K): H 8.734 8.734 8.962 -0.228 RESID 39 (Y): N 116.976 116.976 121.669 -4.693 RESID 39 (Y): HA 4.609 4.609 4.599 0.010 RESID 39 (Y): CA 56.377 56.377 57.160 -0.783 RESID 39 (Y): H 7.089 7.089 8.489 -1.400 RESID 40 (N): N 123.607 123.607 124.988 -1.381 RESID 40 (N): CB 39.376 39.376 37.717 1.659 RESID 40 (N): H 8.862 8.862 8.007 0.855 RESID 41 (P): HA 3.789 3.789 4.430 -0.641 RESID 41 (P): CA 63.470 63.470 62.431 1.039 RESID 41 (P): CB 32.461 32.461 32.255 0.206 RESID 42 (S): N 125.650 125.650 115.450 10.200 RESID 42 (S): HA 4.556 4.556 4.320 0.236 RESID 42 (S): CA 58.198 58.198 58.524 -0.326 RESID 42 (S): H 8.056 8.056 8.245 -0.189 RESID 43 (L): N 120.689 120.689 122.347 -1.658 RESID 43 (L): HA 3.913 3.913 4.015 -0.102 RESID 43 (L): CA 59.245 59.245 58.294 0.951 RESID 43 (L): H 9.296 9.296 8.682 0.614 RESID 44 (Q): N 115.960 115.960 119.795 -3.835 RESID 44 (Q): HA 3.697 3.697 4.156 -0.459 RESID 44 (Q): CA 60.872 60.872 58.660 2.212 RESID 44 (Q): CB 29.150 29.150 27.329 1.821 RESID 44 (Q): H 8.915 8.915 8.690 0.225 RESID 45 (L): N 119.431 119.431 121.561 -2.130 RESID 45 (L): HA 3.892 3.892 4.130 -0.238 RESID 45 (L): CA 55.524 55.524 57.763 -2.239 RESID 45 (L): H 8.093 8.093 8.040 0.053 RESID 46 (A): N 120.497 120.497 122.650 -2.153 RESID 46 (A): HA 4.034 4.034 4.113 -0.079 RESID 46 (A): CA 56.501 56.501 55.456 1.045 RESID 46 (A): CB 20.653 20.653 18.307 2.346 RESID 46 (A): H 8.512 8.512 8.732 -0.220 RESID 47 (L): N 116.461 116.461 119.337 -2.876 RESID 47 (L): HA 4.214 4.214 3.877 0.337 RESID 47 (L): CA 58.401 58.401 58.259 0.142 RESID 47 (L): H 8.675 8.675 8.991 -0.316 RESID 48 (K): N 120.970 120.970 119.818 1.152 RESID 48 (K): HA 3.580 3.580 4.028 -0.448 RESID 48 (K): CA 60.727 60.727 60.157 0.570 RESID 48 (K): CB 33.168 33.168 32.452 0.716 RESID 48 (K): H 8.053 8.053 8.510 -0.457 RESID 49 (I): N 120.407 120.407 120.425 -0.018 RESID 49 (I): HA 3.598 3.598 3.828 -0.230 RESID 49 (I): CA 68.102 68.102 65.594 2.508 RESID 49 (I): H 8.783 8.783 8.490 0.293 RESID 50 (A): N 120.445 120.445 123.266 -2.821 RESID 50 (A): HA 4.070 4.070 4.076 -0.006 RESID 50 (A): CA 56.400 56.400 55.204 1.196 RESID 50 (A): CB 18.905 18.905 18.335 0.570 RESID 50 (A): H 8.182 8.182 8.954 -0.772 RESID 51 (Y): N 117.070 117.070 120.326 -3.256 RESID 51 (Y): HA 4.353 4.353 3.957 0.396 RESID 51 (Y): CA 62.353 62.353 62.120 0.234 RESID 51 (Y): H 8.170 8.170 8.715 -0.545 RESID 52 (Y): N 118.548 118.548 115.386 3.162 RESID 52 (Y): HA 4.304 4.304 4.148 0.156 RESID 52 (Y): CA 63.808 63.808 61.270 2.538 RESID 52 (Y): H 9.079 9.079 7.763 1.316 RESID 53 (L): N 115.427 115.427 117.379 -1.952 RESID 53 (L): HA 4.536 4.536 4.080 0.456 RESID 53 (L): CA 55.044 55.044 56.868 -1.824 RESID 53 (L): H 8.417 8.417 8.657 -0.240 RESID 54 (N): N 122.105 122.105 114.331 7.774 RESID 54 (N): HA 4.449 4.449 4.297 0.152 RESID 54 (N): CA 54.691 54.691 54.046 0.645 RESID 54 (N): CB 38.631 38.631 37.209 1.422 RESID 54 (N): H 8.090 8.090 8.669 -0.579 RESID 55 (T): N 114.929 114.929 115.453 -0.524 RESID 55 (T): HA 4.933 4.933 4.728 0.205 RESID 55 (T): CA 60.962 60.962 59.600 1.361 RESID 55 (T): CB 75.743 75.743 70.970 4.773 RESID 55 (T): H 8.255 8.255 7.534 0.721 RESID 56 (P): HA 4.596 4.596 4.518 0.078 RESID 56 (P): CA 63.604 63.604 62.831 0.773 RESID 56 (P): CB 32.919 32.919 32.318 0.601 RESID 57 (L): HA 4.070 4.070 4.131 -0.061 RESID 57 (L): CA 60.622 60.622 58.880 1.742 RESID 58 (E): N 123.143 123.143 118.525 4.618 RESID 58 (E): HA 4.874 4.874 3.982 0.892 RESID 58 (E): CA 59.499 59.499 59.727 -0.228 RESID 58 (E): H 9.365 9.365 8.850 0.515 RESID 59 (D): N 117.681 117.681 118.529 -0.848 RESID 59 (D): HA 4.623 4.623 4.386 0.237 RESID 59 (D): CA 56.462 56.462 56.706 -0.244 RESID 59 (D): CB 40.891 40.891 40.768 0.123 RESID 59 (D): H 8.014 8.014 7.602 0.412 RESID 60 (I): N 119.519 119.519 112.316 7.203 RESID 60 (I): H 8.209 8.209 7.245 0.964 RESID 61 (F): N 115.960 115.960 118.494 -2.534 RESID 61 (F): H 8.532 8.532 8.529 0.003 RESID 62 (Q): N 116.724 116.724 119.915 -3.191 RESID 62 (Q): H 8.752 8.752 8.107 0.645 RESID 63 (W): N 125.611 125.611 120.117 5.494 RESID 63 (W): H 9.476 9.476 8.001 1.475 RESID 64 (Q): N 127.087 127.087 122.422 4.665 RESID 64 (Q): HA 4.179 4.179 4.818 -0.639 RESID 64 (Q): CA 52.402 52.402 53.552 -1.150 RESID 64 (Q): CB 31.573 31.573 29.147 2.426 RESID 64 (Q): H 7.989 7.989 8.642 -0.653 RESID 65 (P): HA 4.682 4.682 4.580 0.102 RESID 65 (P): CA 62.514 62.514 63.099 -0.585 N HA C CA CB H RESID 3 (I): -11.475 0.948 ----- -3.645 3.053 0.634 RESID 4 (N): 7.839 ----- ----- ----- ----- 0.262 RESID 5 (N): 5.914 0.603 ----- 1.019 2.304 1.461 RESID 6 (L): -1.926 -0.061 ----- 2.773 ----- 1.185 RESID 7 (K): 0.241 -0.183 ----- 2.134 1.919 0.817 RESID 8 (L): -2.725 0.088 ----- 1.175 2.350 -0.028 RESID 9 (I): 1.199 0.224 ----- -1.221 0.403 0.763 RESID 10 (R): -1.018 -0.015 ----- 2.171 -0.937 0.914 RESID 11 (E): -2.686 0.005 ----- 1.494 1.081 -0.387 RESID 12 (K): 1.005 0.180 ----- 1.238 0.443 0.396 RESID 13 (K): 0.661 -0.072 ----- 0.351 -0.103 0.216 RESID 14 (K): 0.851 -0.001 ----- 1.357 -0.076 0.261 RESID 15 (I): -2.171 0.337 ----- 0.779 4.263 -0.929 RESID 16 (S): 1.301 -0.042 ----- -0.784 ----- -0.181 RESID 17 (Q): -5.476 -0.311 ----- 3.105 1.465 0.449 RESID 18 (S): -1.962 ----- ----- ----- ----- 0.262 RESID 19 (E): 2.050 -0.034 ----- 1.002 1.400 0.059 RESID 20 (L): -2.170 0.265 ----- 0.252 ----- 0.007 RESID 21 (A): -1.019 -0.184 ----- 1.147 -0.232 -0.103 RESID 22 (A): -3.714 0.285 ----- 0.792 0.097 0.442 RESID 23 (L): 0.737 0.217 ----- 1.113 ----- 0.141 RESID 24 (L): -0.774 0.027 ----- -0.739 ----- -0.522 RESID 25 (E): 1.495 -0.039 ----- 0.831 0.277 -0.302 RESID 26 (V): -2.760 0.403 ----- -0.160 ----- 0.189 RESID 27 (S): -1.667 0.057 ----- -0.986 -0.805 0.196 RESID 28 (R): -12.113 -0.163 ----- 0.424 0.037 -0.761 RESID 29 (Q): 0.716 0.073 ----- 1.058 0.812 -0.083 RESID 30 (T): 4.402 0.340 ----- 3.359 -0.926 0.693 RESID 31 (I): -3.838 -0.059 ----- -1.254 -0.726 -0.648 RESID 32 (N): -0.362 -0.333 ----- 2.093 2.234 -0.314 RESID 33 (G): 15.379 ----- ----- ----- ----- 0.769 RESID 34 (I): -0.472 0.533 ----- 0.865 1.030 0.444 RESID 35 (E): 1.270 0.096 ----- 1.440 0.552 0.277 RESID 36 (K): -2.559 0.478 ----- -2.373 -0.347 0.552 RESID 37 (N): 1.671 0.049 ----- 2.524 -0.678 0.350 RESID 38 (K): -6.280 -0.112 ----- 0.420 0.122 -0.228 RESID 39 (Y): -4.693 0.010 ----- -0.783 ----- -1.400 RESID 40 (N): -1.381 ----- ----- ----- 1.659 0.855 RESID 41 (P): ----- -0.641 ----- 1.039 0.206 ----- RESID 42 (S): 10.200 0.236 ----- -0.326 ----- -0.189 RESID 43 (L): -1.658 -0.102 ----- 0.951 ----- 0.614 RESID 44 (Q): -3.835 -0.459 ----- 2.212 1.821 0.225 RESID 45 (L): -2.130 -0.238 ----- -2.239 ----- 0.053 RESID 46 (A): -2.153 -0.079 ----- 1.045 2.346 -0.220 RESID 47 (L): -2.876 0.337 ----- 0.142 ----- -0.316 RESID 48 (K): 1.152 -0.448 ----- 0.570 0.716 -0.457 RESID 49 (I): -0.018 -0.230 ----- 2.508 ----- 0.293 RESID 50 (A): -2.821 -0.006 ----- 1.196 0.570 -0.772 RESID 51 (Y): -3.256 0.396 ----- 0.234 ----- -0.545 RESID 52 (Y): 3.162 0.156 ----- 2.538 ----- 1.316 RESID 53 (L): -1.952 0.456 ----- -1.824 ----- -0.240 RESID 54 (N): 7.774 0.152 ----- 0.645 1.422 -0.579 RESID 55 (T): -0.524 0.205 ----- 1.361 4.773 0.721 RESID 56 (P): ----- 0.078 ----- 0.773 0.601 ----- RESID 57 (L): ----- -0.061 ----- 1.742 ----- ----- RESID 58 (E): 4.618 0.892 ----- -0.228 ----- 0.515 RESID 59 (D): -0.848 0.237 ----- -0.244 0.123 0.412 RESID 60 (I): 7.203 ----- ----- ----- ----- 0.964 RESID 61 (F): -2.534 ----- ----- ----- ----- 0.003 RESID 62 (Q): -3.191 ----- ----- ----- ----- 0.645 RESID 63 (W): 5.494 ----- ----- ----- ----- 1.475 RESID 64 (Q): 4.665 -0.639 ----- -1.150 2.426 -0.653 RESID 65 (P): ----- 0.102 ----- -0.585 ----- ----- DATA CS_STAT_INFO N RMS: 4.468 ppm Count: 60 Average Difference: 0.155 +/- 4.503 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 55 Average Difference: -0.072 +/- 0.316 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: 1.538 ppm Count: 55 Average Difference: -0.606 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 1.827 ppm Count: 39 Average Difference: -1.051 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 60 Average Difference: -0.182 +/- 0.606 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 121.353 1.849 RESID 2 (I): CB 40.032 40.032 40.390 -0.358 RESID 2 (I): H 9.148 9.148 7.997 1.151 RESID 3 (I): N 108.681 108.681 127.918 -19.237 RESID 3 (I): HA 4.430 4.430 4.315 0.115 RESID 3 (I): CA 60.911 60.911 58.808 2.103 RESID 3 (I): CB 39.555 39.555 37.052 2.503 RESID 3 (I): H 9.416 9.416 9.464 -0.048 RESID 4 (N): N 123.966 123.966 126.819 -2.853 RESID 4 (N): H 9.081 9.081 8.850 0.231 RESID 5 (N): N 120.745 120.745 120.855 -0.110 RESID 5 (N): HA 5.429 5.429 4.883 0.546 RESID 5 (N): CA 52.356 52.356 51.417 0.939 RESID 5 (N): CB 40.713 40.713 37.905 2.808 RESID 5 (N): H 9.369 9.369 7.999 1.370 RESID 6 (L): N 120.594 120.594 122.731 -2.137 RESID 6 (L): HA 3.766 3.766 3.917 -0.151 RESID 6 (L): CA 60.599 60.599 58.757 1.843 RESID 6 (L): H 8.538 8.538 7.637 0.901 RESID 7 (K): N 118.177 118.177 118.049 0.128 RESID 7 (K): HA 3.908 3.908 3.886 0.022 RESID 7 (K): CA 61.306 61.306 59.036 2.270 RESID 7 (K): CB 33.203 33.203 30.858 2.345 RESID 7 (K): H 8.940 8.940 8.284 0.656 RESID 8 (L): N 116.356 116.356 119.785 -3.429 RESID 8 (L): HA 4.172 4.172 4.176 -0.004 RESID 8 (L): CA 58.290 58.290 56.768 1.522 RESID 8 (L): CB 42.928 42.928 40.627 2.301 RESID 8 (L): H 7.687 7.687 7.628 0.059 RESID 9 (I): N 119.134 119.134 118.872 0.262 RESID 9 (I): HA 3.813 3.813 3.526 0.287 RESID 9 (I): CA 63.858 63.858 65.337 -1.479 RESID 9 (I): CB 37.830 37.830 37.576 0.254 RESID 9 (I): H 8.225 8.225 7.478 0.747 RESID 10 (R): N 120.162 120.162 120.708 -0.546 RESID 10 (R): HA 3.879 3.879 3.864 0.015 RESID 10 (R): CA 61.668 61.668 59.629 2.039 RESID 10 (R): CB 29.399 29.399 29.908 -0.509 RESID 10 (R): H 9.259 9.259 8.728 0.531 RESID 11 (E): N 115.878 115.878 118.987 -3.109 RESID 11 (E): HA 4.172 4.172 4.059 0.113 RESID 11 (E): CA 60.286 60.286 59.101 1.185 RESID 11 (E): CB 29.814 29.814 29.107 0.707 RESID 11 (E): H 8.703 8.703 8.704 -0.001 RESID 12 (K): N 122.935 122.935 121.053 1.882 RESID 12 (K): HA 4.206 4.206 4.034 0.172 RESID 12 (K): CA 60.275 60.275 59.030 1.245 RESID 12 (K): CB 32.898 32.898 32.571 0.327 RESID 12 (K): H 8.256 8.256 8.245 0.011 RESID 13 (K): N 116.350 116.350 115.079 1.271 RESID 13 (K): HA 4.296 4.296 4.409 -0.113 RESID 13 (K): CA 55.931 55.931 55.425 0.506 RESID 13 (K): CB 32.449 32.449 32.512 -0.063 RESID 13 (K): H 7.813 7.813 7.628 0.185 RESID 14 (K): N 115.317 115.317 115.466 -0.149 RESID 14 (K): HA 3.963 3.963 3.961 0.002 RESID 14 (K): CA 57.788 57.788 56.820 0.968 RESID 14 (K): CB 29.048 29.048 29.470 -0.422 RESID 14 (K): H 8.068 8.068 7.953 0.115 RESID 15 (I): N 118.373 118.373 120.390 -2.017 RESID 15 (I): HA 4.612 4.612 4.329 0.283 RESID 15 (I): CA 60.058 60.058 58.426 1.632 RESID 15 (I): CB 41.796 41.796 38.221 3.575 RESID 15 (I): H 7.573 7.573 8.518 -0.945 RESID 16 (S): N 125.057 125.057 122.307 2.750 RESID 16 (S): HA 4.566 4.566 4.664 -0.098 RESID 16 (S): CA 57.781 57.781 57.816 -0.035 RESID 16 (S): H 9.457 9.457 9.838 -0.381 RESID 17 (Q): N 120.197 120.197 122.329 -2.132 RESID 17 (Q): HA 3.778 3.778 3.970 -0.192 RESID 17 (Q): CA 62.662 62.662 59.573 3.089 RESID 17 (Q): CB 29.661 29.661 28.289 1.372 RESID 17 (Q): H 9.544 9.544 8.970 0.574 RESID 18 (S): N 112.998 112.998 114.043 -1.045 RESID 18 (S): H 8.985 8.985 8.583 0.402 RESID 19 (E): N 124.112 124.112 121.503 2.609 RESID 19 (E): HA 4.106 4.106 4.099 0.007 RESID 19 (E): CA 59.513 59.513 59.038 0.475 RESID 19 (E): CB 30.439 30.439 29.193 1.246 RESID 19 (E): H 8.349 8.349 7.599 0.750 RESID 20 (L): N 119.955 119.955 117.955 2.000 RESID 20 (L): HA 4.126 4.126 4.097 0.029 RESID 20 (L): CA 58.392 58.392 57.491 0.901 RESID 20 (L): H 8.321 8.321 7.523 0.798 RESID 21 (A): N 119.830 119.830 122.399 -2.569 RESID 21 (A): HA 3.709 3.709 3.892 -0.183 RESID 21 (A): CA 56.272 56.272 55.208 1.065 RESID 21 (A): CB 17.735 17.735 17.826 -0.091 RESID 21 (A): H 8.595 8.595 7.806 0.789 RESID 22 (A): N 117.258 117.258 121.596 -4.338 RESID 22 (A): HA 4.263 4.263 4.000 0.263 RESID 22 (A): CA 55.509 55.509 54.635 0.874 RESID 22 (A): CB 18.530 18.530 18.409 0.121 RESID 22 (A): H 7.818 7.818 7.561 0.257 RESID 23 (L): N 118.586 118.586 118.473 0.113 RESID 23 (L): HA 3.960 3.960 3.627 0.333 RESID 23 (L): CA 58.000 58.000 57.062 0.938 RESID 23 (L): H 7.537 7.537 7.856 -0.319 RESID 24 (L): N 114.488 114.488 114.675 -0.187 RESID 24 (L): HA 4.263 4.263 4.055 0.208 RESID 24 (L): CA 55.694 55.694 56.307 -0.613 RESID 24 (L): H 7.448 7.448 8.200 -0.752 RESID 25 (E): N 114.895 114.895 113.679 1.216 RESID 25 (E): HA 3.965 3.965 4.059 -0.094 RESID 25 (E): CA 58.048 58.048 57.028 1.020 RESID 25 (E): CB 27.893 27.893 27.622 0.272 RESID 25 (E): H 8.028 8.028 7.800 0.228 RESID 26 (V): N 109.697 109.697 113.193 -3.496 RESID 26 (V): HA 4.873 4.873 4.627 0.246 RESID 26 (V): CA 59.181 59.181 59.238 -0.057 RESID 26 (V): H 7.990 7.990 7.987 0.003 RESID 27 (S): N 114.369 114.369 115.860 -1.491 RESID 27 (S): HA 4.643 4.643 4.510 0.133 RESID 27 (S): CA 57.345 57.345 58.094 -0.749 RESID 27 (S): CB 63.110 63.110 64.635 -1.525 RESID 27 (S): H 8.633 8.633 8.603 0.030 RESID 28 (R): N 115.276 115.276 125.752 -10.476 RESID 28 (R): HA 3.728 3.728 3.938 -0.210 RESID 28 (R): CA 60.758 60.758 60.177 0.581 RESID 28 (R): CB 29.950 29.950 30.095 -0.145 RESID 28 (R): H 8.236 8.236 9.041 -0.805 RESID 29 (Q): N 117.309 117.309 116.747 0.562 RESID 29 (Q): HA 4.153 4.153 4.264 -0.111 RESID 29 (Q): CA 60.013 60.013 58.838 1.175 RESID 29 (Q): CB 28.468 28.468 27.677 0.791 RESID 29 (Q): H 8.835 8.835 8.787 0.048 RESID 30 (T): N 119.984 119.984 117.146 2.838 RESID 30 (T): HA 4.418 4.418 4.077 0.341 RESID 30 (T): CA 68.600 68.600 66.015 2.585 RESID 30 (T): CB 67.556 67.556 68.356 -0.800 RESID 30 (T): H 8.136 8.136 7.280 0.856 RESID 31 (I): N 118.828 118.828 121.957 -3.129 RESID 31 (I): HA 3.785 3.785 3.819 -0.034 RESID 31 (I): CA 61.929 61.929 63.925 -1.996 RESID 31 (I): CB 35.977 35.977 37.100 -1.123 RESID 31 (I): H 7.162 7.162 7.767 -0.605 RESID 32 (N): N 118.028 118.028 117.206 0.822 RESID 32 (N): HA 4.330 4.330 4.796 -0.466 RESID 32 (N): CA 58.195 58.195 54.725 3.470 RESID 32 (N): CB 40.145 40.145 38.001 2.144 RESID 32 (N): H 8.668 8.668 8.951 -0.283 RESID 33 (G): N 124.941 124.941 108.168 16.773 RESID 33 (G): H 8.656 8.656 7.732 0.924 RESID 34 (I): N 122.198 122.198 122.768 -0.570 RESID 34 (I): HA 4.284 4.284 3.571 0.713 RESID 34 (I): CA 65.540 65.540 64.734 0.806 RESID 34 (I): CB 39.186 39.186 38.101 1.085 RESID 34 (I): H 8.205 8.205 8.348 -0.143 RESID 35 (E): N 120.651 120.651 118.462 2.189 RESID 35 (E): HA 4.213 4.213 4.202 0.011 RESID 35 (E): CA 60.592 60.592 58.796 1.796 RESID 35 (E): CB 29.752 29.752 28.957 0.795 RESID 35 (E): H 8.592 8.592 7.993 0.599 RESID 36 (K): N 115.995 115.995 118.714 -2.719 RESID 36 (K): HA 4.502 4.502 4.116 0.386 RESID 36 (K): CA 56.284 56.284 58.716 -2.432 RESID 36 (K): CB 32.839 32.839 32.974 -0.135 RESID 36 (K): H 8.111 8.111 7.622 0.489 RESID 37 (N): N 114.563 114.563 108.748 5.815 RESID 37 (N): HA 4.748 4.748 4.601 0.147 RESID 37 (N): CA 55.688 55.688 53.382 2.306 RESID 37 (N): CB 37.804 37.804 38.849 -1.045 RESID 37 (N): H 8.223 8.223 8.039 0.184 RESID 38 (K): N 115.051 115.051 120.748 -5.697 RESID 38 (K): HA 4.421 4.421 3.875 0.546 RESID 38 (K): CA 56.996 56.996 55.675 1.321 RESID 38 (K): CB 34.136 34.136 32.897 1.239 RESID 38 (K): H 8.734 8.734 7.548 1.186 RESID 39 (Y): N 116.976 116.976 117.710 -0.734 RESID 39 (Y): HA 4.609 4.609 4.287 0.322 RESID 39 (Y): CA 56.377 56.377 57.569 -1.192 RESID 39 (Y): H 7.089 7.089 7.233 -0.144 RESID 40 (N): N 123.607 123.607 120.931 2.676 RESID 40 (N): CB 39.376 39.376 38.946 0.430 RESID 40 (N): H 8.862 8.862 8.318 0.544 RESID 41 (P): HA 3.789 3.789 4.437 -0.648 RESID 41 (P): CA 63.470 63.470 62.706 0.764 RESID 41 (P): CB 32.461 32.461 32.265 0.196 RESID 42 (S): N 125.650 125.650 115.226 10.424 RESID 42 (S): HA 4.556 4.556 4.210 0.346 RESID 42 (S): CA 58.198 58.198 58.860 -0.662 RESID 42 (S): H 8.056 8.056 8.331 -0.275 RESID 43 (L): N 120.689 120.689 125.730 -5.041 RESID 43 (L): HA 3.913 3.913 4.088 -0.175 RESID 43 (L): CA 59.245 59.245 58.629 0.616 RESID 43 (L): H 9.296 9.296 8.727 0.569 RESID 44 (Q): N 115.960 115.960 119.292 -3.332 RESID 44 (Q): HA 3.697 3.697 4.116 -0.419 RESID 44 (Q): CA 60.872 60.872 59.246 1.626 RESID 44 (Q): CB 29.150 29.150 28.090 1.060 RESID 44 (Q): H 8.915 8.915 8.656 0.259 RESID 45 (L): N 119.431 119.431 120.145 -0.714 RESID 45 (L): HA 3.892 3.892 4.152 -0.260 RESID 45 (L): CA 55.524 55.524 57.740 -2.216 RESID 45 (L): H 8.093 8.093 8.035 0.058 RESID 46 (A): N 120.497 120.497 122.660 -2.163 RESID 46 (A): HA 4.034 4.034 4.237 -0.203 RESID 46 (A): CA 56.501 56.501 55.505 0.996 RESID 46 (A): CB 20.653 20.653 18.410 2.243 RESID 46 (A): H 8.512 8.512 8.778 -0.266 RESID 47 (L): N 116.461 116.461 118.885 -2.424 RESID 47 (L): HA 4.214 4.214 3.886 0.328 RESID 47 (L): CA 58.401 58.401 58.197 0.204 RESID 47 (L): H 8.675 8.675 8.967 -0.292 RESID 48 (K): N 120.970 120.970 120.306 0.664 RESID 48 (K): HA 3.580 3.580 4.136 -0.556 RESID 48 (K): CA 60.727 60.727 60.094 0.633 RESID 48 (K): CB 33.168 33.168 32.510 0.658 RESID 48 (K): H 8.053 8.053 8.277 -0.224 RESID 49 (I): N 120.407 120.407 120.574 -0.167 RESID 49 (I): HA 3.598 3.598 3.805 -0.207 RESID 49 (I): CA 68.102 68.102 65.171 2.931 RESID 49 (I): H 8.783 8.783 8.480 0.303 RESID 50 (A): N 120.445 120.445 123.710 -3.265 RESID 50 (A): HA 4.070 4.070 4.209 -0.139 RESID 50 (A): CA 56.400 56.400 55.085 1.315 RESID 50 (A): CB 18.905 18.905 18.392 0.513 RESID 50 (A): H 8.182 8.182 8.611 -0.429 RESID 51 (Y): N 117.070 117.070 120.056 -2.986 RESID 51 (Y): HA 4.353 4.353 4.024 0.329 RESID 51 (Y): CA 62.353 62.353 61.761 0.592 RESID 51 (Y): H 8.170 8.170 8.476 -0.306 RESID 52 (Y): N 118.548 118.548 115.278 3.270 RESID 52 (Y): HA 4.304 4.304 4.127 0.177 RESID 52 (Y): CA 63.808 63.808 61.180 2.628 RESID 52 (Y): H 9.079 9.079 8.384 0.695 RESID 53 (L): N 115.427 115.427 117.848 -2.421 RESID 53 (L): HA 4.536 4.536 4.140 0.396 RESID 53 (L): CA 55.044 55.044 56.098 -1.054 RESID 53 (L): H 8.417 8.417 8.585 -0.168 RESID 54 (N): N 122.105 122.105 117.186 4.919 RESID 54 (N): HA 4.449 4.449 4.422 0.027 RESID 54 (N): CA 54.691 54.691 54.348 0.343 RESID 54 (N): CB 38.631 38.631 37.148 1.483 RESID 54 (N): H 8.090 8.090 8.323 -0.233 RESID 55 (T): N 114.929 114.929 115.250 -0.321 RESID 55 (T): HA 4.933 4.933 4.619 0.314 RESID 55 (T): CA 60.962 60.962 60.947 0.015 RESID 55 (T): CB 75.743 75.743 71.608 4.135 RESID 55 (T): H 8.255 8.255 7.986 0.269 RESID 56 (P): HA 4.596 4.596 4.544 0.052 RESID 56 (P): CA 63.604 63.604 62.709 0.895 RESID 56 (P): CB 32.919 32.919 32.414 0.505 RESID 57 (L): HA 4.070 4.070 4.109 -0.039 RESID 57 (L): CA 60.622 60.622 58.238 2.384 RESID 58 (E): N 123.143 123.143 118.246 4.897 RESID 58 (E): HA 4.874 4.874 4.337 0.537 RESID 58 (E): CA 59.499 59.499 59.971 -0.472 RESID 58 (E): H 9.365 9.365 8.760 0.605 RESID 59 (D): N 117.681 117.681 118.126 -0.445 RESID 59 (D): HA 4.623 4.623 4.408 0.215 RESID 59 (D): CA 56.462 56.462 57.156 -0.694 RESID 59 (D): CB 40.891 40.891 40.727 0.164 RESID 59 (D): H 8.014 8.014 7.531 0.483 RESID 60 (I): N 119.519 119.519 114.291 5.228 RESID 60 (I): H 8.209 8.209 7.650 0.559 RESID 61 (F): N 115.960 115.960 118.153 -2.193 RESID 61 (F): H 8.532 8.532 8.221 0.311 RESID 62 (Q): N 116.724 116.724 125.923 -9.199 RESID 62 (Q): H 8.752 8.752 9.519 -0.767 RESID 63 (W): N 125.611 125.611 125.566 0.045 RESID 63 (W): H 9.476 9.476 8.164 1.312 RESID 64 (Q): N 127.087 127.087 122.010 5.077 RESID 64 (Q): HA 4.179 4.179 4.550 -0.371 RESID 64 (Q): CA 52.402 52.402 52.494 -0.092 RESID 64 (Q): CB 31.573 31.573 29.263 2.310 RESID 64 (Q): H 7.989 7.989 8.031 -0.042 RESID 65 (P): HA 4.682 4.682 4.666 0.016 RESID 65 (P): CA 62.514 62.514 65.036 -2.522 N HA C CA CB H RESID 3 (I): -19.237 0.115 ----- 2.103 2.503 -0.048 RESID 4 (N): -2.853 ----- ----- ----- ----- 0.231 RESID 5 (N): -0.110 0.546 ----- 0.939 2.808 1.370 RESID 6 (L): -2.137 -0.151 ----- 1.843 ----- 0.901 RESID 7 (K): 0.128 0.022 ----- 2.270 2.345 0.656 RESID 8 (L): -3.429 -0.004 ----- 1.522 2.301 0.059 RESID 9 (I): 0.262 0.287 ----- -1.479 0.254 0.747 RESID 10 (R): -0.546 0.015 ----- 2.039 -0.509 0.531 RESID 11 (E): -3.109 0.113 ----- 1.185 0.707 -0.001 RESID 12 (K): 1.882 0.172 ----- 1.245 0.327 0.011 RESID 13 (K): 1.271 -0.113 ----- 0.506 -0.063 0.185 RESID 14 (K): -0.149 0.002 ----- 0.968 -0.422 0.115 RESID 15 (I): -2.017 0.283 ----- 1.632 3.575 -0.945 RESID 16 (S): 2.750 -0.098 ----- -0.035 ----- -0.381 RESID 17 (Q): -2.132 -0.192 ----- 3.089 1.372 0.574 RESID 18 (S): -1.045 ----- ----- ----- ----- 0.402 RESID 19 (E): 2.609 0.007 ----- 0.475 1.246 0.750 RESID 20 (L): 2.000 0.029 ----- 0.901 ----- 0.798 RESID 21 (A): -2.569 -0.183 ----- 1.065 -0.091 0.789 RESID 22 (A): -4.338 0.263 ----- 0.874 0.121 0.257 RESID 23 (L): 0.113 0.333 ----- 0.938 ----- -0.319 RESID 24 (L): -0.187 0.208 ----- -0.613 ----- -0.752 RESID 25 (E): 1.216 -0.094 ----- 1.020 0.272 0.228 RESID 26 (V): -3.496 0.246 ----- -0.057 ----- 0.003 RESID 27 (S): -1.491 0.133 ----- -0.749 -1.525 0.030 RESID 28 (R): -10.476 -0.210 ----- 0.581 -0.145 -0.805 RESID 29 (Q): 0.562 -0.111 ----- 1.175 0.791 0.048 RESID 30 (T): 2.838 0.341 ----- 2.585 -0.800 0.856 RESID 31 (I): -3.129 -0.034 ----- -1.996 -1.123 -0.605 RESID 32 (N): 0.822 -0.466 ----- 3.470 2.144 -0.283 RESID 33 (G): 16.773 ----- ----- ----- ----- 0.924 RESID 34 (I): -0.570 0.713 ----- 0.806 1.085 -0.143 RESID 35 (E): 2.189 0.011 ----- 1.796 0.795 0.599 RESID 36 (K): -2.719 0.386 ----- -2.432 -0.135 0.489 RESID 37 (N): 5.815 0.147 ----- 2.306 -1.045 0.184 RESID 38 (K): -5.697 0.546 ----- 1.321 1.239 1.186 RESID 39 (Y): -0.734 0.322 ----- -1.192 ----- -0.144 RESID 40 (N): 2.676 ----- ----- ----- 0.430 0.544 RESID 41 (P): ----- -0.648 ----- 0.764 0.196 ----- RESID 42 (S): 10.424 0.346 ----- -0.662 ----- -0.275 RESID 43 (L): -5.041 -0.175 ----- 0.616 ----- 0.569 RESID 44 (Q): -3.332 -0.419 ----- 1.626 1.060 0.259 RESID 45 (L): -0.714 -0.260 ----- -2.216 ----- 0.058 RESID 46 (A): -2.163 -0.203 ----- 0.996 2.243 -0.266 RESID 47 (L): -2.424 0.328 ----- 0.204 ----- -0.292 RESID 48 (K): 0.664 -0.556 ----- 0.633 0.658 -0.224 RESID 49 (I): -0.167 -0.207 ----- 2.931 ----- 0.303 RESID 50 (A): -3.265 -0.139 ----- 1.315 0.513 -0.429 RESID 51 (Y): -2.986 0.329 ----- 0.592 ----- -0.306 RESID 52 (Y): 3.270 0.177 ----- 2.628 ----- 0.695 RESID 53 (L): -2.421 0.396 ----- -1.054 ----- -0.168 RESID 54 (N): 4.919 0.027 ----- 0.343 1.483 -0.233 RESID 55 (T): -0.321 0.314 ----- 0.015 4.135 0.269 RESID 56 (P): ----- 0.052 ----- 0.895 0.505 ----- RESID 57 (L): ----- -0.039 ----- 2.384 ----- ----- RESID 58 (E): 4.897 0.537 ----- -0.472 ----- 0.605 RESID 59 (D): -0.445 0.215 ----- -0.694 0.164 0.483 RESID 60 (I): 5.228 ----- ----- ----- ----- 0.559 RESID 61 (F): -2.193 ----- ----- ----- ----- 0.311 RESID 62 (Q): -9.199 ----- ----- ----- ----- -0.767 RESID 63 (W): 0.045 ----- ----- ----- ----- 1.312 RESID 64 (Q): 5.077 -0.371 ----- -0.092 2.310 -0.042 RESID 65 (P): ----- 0.016 ----- -2.522 ----- ----- DATA CS_STAT_INFO N RMS: 4.766 ppm Count: 60 Average Difference: 0.443 +/- 4.785 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 55 Average Difference: -0.060 +/- 0.286 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: 1.538 ppm Count: 55 Average Difference: -0.697 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 39 Average Difference: -0.804 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 60 Average Difference: -0.210 +/- 0.536 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 119.831 3.371 RESID 2 (I): CB 40.032 40.032 37.801 2.231 RESID 2 (I): H 9.148 9.148 8.069 1.079 RESID 3 (I): N 108.681 108.681 126.070 -17.389 RESID 3 (I): HA 4.430 4.430 3.851 0.579 RESID 3 (I): CA 60.911 60.911 62.328 -1.417 RESID 3 (I): CB 39.555 39.555 37.909 1.646 RESID 3 (I): H 9.416 9.416 7.920 1.496 RESID 4 (N): N 123.966 123.966 110.726 13.240 RESID 4 (N): H 9.081 9.081 8.723 0.358 RESID 5 (N): N 120.745 120.745 114.151 6.594 RESID 5 (N): HA 5.429 5.429 4.498 0.931 RESID 5 (N): CA 52.356 52.356 52.967 -0.611 RESID 5 (N): CB 40.713 40.713 36.538 4.175 RESID 5 (N): H 9.369 9.369 8.383 0.986 RESID 6 (L): N 120.594 120.594 121.783 -1.189 RESID 6 (L): HA 3.766 3.766 3.775 -0.009 RESID 6 (L): CA 60.599 60.599 58.250 2.349 RESID 6 (L): H 8.538 8.538 7.405 1.133 RESID 7 (K): N 118.177 118.177 118.169 0.008 RESID 7 (K): HA 3.908 3.908 3.957 -0.049 RESID 7 (K): CA 61.306 61.306 59.028 2.278 RESID 7 (K): CB 33.203 33.203 30.982 2.221 RESID 7 (K): H 8.940 8.940 7.706 1.234 RESID 8 (L): N 116.356 116.356 120.247 -3.891 RESID 8 (L): HA 4.172 4.172 4.361 -0.189 RESID 8 (L): CA 58.290 58.290 56.956 1.334 RESID 8 (L): CB 42.928 42.928 40.893 2.035 RESID 8 (L): H 7.687 7.687 7.530 0.157 RESID 9 (I): N 119.134 119.134 118.461 0.673 RESID 9 (I): HA 3.813 3.813 3.604 0.209 RESID 9 (I): CA 63.858 63.858 64.971 -1.113 RESID 9 (I): CB 37.830 37.830 37.543 0.287 RESID 9 (I): H 8.225 8.225 7.109 1.116 RESID 10 (R): N 120.162 120.162 120.954 -0.792 RESID 10 (R): HA 3.879 3.879 3.849 0.030 RESID 10 (R): CA 61.668 61.668 59.636 2.032 RESID 10 (R): CB 29.399 29.399 30.207 -0.808 RESID 10 (R): H 9.259 9.259 8.808 0.451 RESID 11 (E): N 115.878 115.878 118.000 -2.122 RESID 11 (E): HA 4.172 4.172 4.166 0.006 RESID 11 (E): CA 60.286 60.286 58.652 1.634 RESID 11 (E): CB 29.814 29.814 28.830 0.984 RESID 11 (E): H 8.703 8.703 8.589 0.114 RESID 12 (K): N 122.935 122.935 122.755 0.180 RESID 12 (K): HA 4.206 4.206 4.072 0.134 RESID 12 (K): CA 60.275 60.275 58.867 1.409 RESID 12 (K): CB 32.898 32.898 32.622 0.276 RESID 12 (K): H 8.256 8.256 7.954 0.302 RESID 13 (K): N 116.350 116.350 116.043 0.307 RESID 13 (K): HA 4.296 4.296 4.450 -0.154 RESID 13 (K): CA 55.931 55.931 55.345 0.586 RESID 13 (K): CB 32.449 32.449 31.921 0.528 RESID 13 (K): H 7.813 7.813 7.482 0.331 RESID 14 (K): N 115.317 115.317 115.419 -0.102 RESID 14 (K): HA 3.963 3.963 3.951 0.012 RESID 14 (K): CA 57.788 57.788 56.858 0.930 RESID 14 (K): CB 29.048 29.048 29.526 -0.478 RESID 14 (K): H 8.068 8.068 7.980 0.088 RESID 15 (I): N 118.373 118.373 120.570 -2.197 RESID 15 (I): HA 4.612 4.612 4.286 0.326 RESID 15 (I): CA 60.058 60.058 58.640 1.418 RESID 15 (I): CB 41.796 41.796 38.050 3.746 RESID 15 (I): H 7.573 7.573 8.420 -0.847 RESID 16 (S): N 125.057 125.057 124.400 0.657 RESID 16 (S): HA 4.566 4.566 4.637 -0.071 RESID 16 (S): CA 57.781 57.781 58.099 -0.318 RESID 16 (S): H 9.457 9.457 8.277 1.180 RESID 17 (Q): N 120.197 120.197 123.721 -3.524 RESID 17 (Q): HA 3.778 3.778 4.031 -0.253 RESID 17 (Q): CA 62.662 62.662 59.799 2.863 RESID 17 (Q): CB 29.661 29.661 28.097 1.564 RESID 17 (Q): H 9.544 9.544 9.045 0.499 RESID 18 (S): N 112.998 112.998 114.873 -1.875 RESID 18 (S): H 8.985 8.985 8.743 0.242 RESID 19 (E): N 124.112 124.112 121.285 2.827 RESID 19 (E): HA 4.106 4.106 4.115 -0.009 RESID 19 (E): CA 59.513 59.513 58.685 0.827 RESID 19 (E): CB 30.439 30.439 29.102 1.337 RESID 19 (E): H 8.349 8.349 8.348 0.001 RESID 20 (L): N 119.955 119.955 122.414 -2.459 RESID 20 (L): HA 4.126 4.126 3.949 0.177 RESID 20 (L): CA 58.392 58.392 58.006 0.386 RESID 20 (L): H 8.321 8.321 8.264 0.057 RESID 21 (A): N 119.830 119.830 121.188 -1.358 RESID 21 (A): HA 3.709 3.709 3.931 -0.222 RESID 21 (A): CA 56.272 56.272 55.456 0.816 RESID 21 (A): CB 17.735 17.735 17.847 -0.112 RESID 21 (A): H 8.595 8.595 8.720 -0.125 RESID 22 (A): N 117.258 117.258 120.736 -3.478 RESID 22 (A): HA 4.263 4.263 4.013 0.250 RESID 22 (A): CA 55.509 55.509 54.640 0.869 RESID 22 (A): CB 18.530 18.530 18.422 0.108 RESID 22 (A): H 7.818 7.818 7.282 0.536 RESID 23 (L): N 118.586 118.586 118.362 0.224 RESID 23 (L): HA 3.960 3.960 3.930 0.030 RESID 23 (L): CA 58.000 58.000 56.982 1.018 RESID 23 (L): H 7.537 7.537 7.839 -0.302 RESID 24 (L): N 114.488 114.488 114.538 -0.050 RESID 24 (L): HA 4.263 4.263 4.255 0.008 RESID 24 (L): CA 55.694 55.694 55.980 -0.286 RESID 24 (L): H 7.448 7.448 8.142 -0.694 RESID 25 (E): N 114.895 114.895 113.459 1.436 RESID 25 (E): HA 3.965 3.965 4.030 -0.065 RESID 25 (E): CA 58.048 58.048 57.343 0.705 RESID 25 (E): CB 27.893 27.893 27.532 0.361 RESID 25 (E): H 8.028 8.028 8.011 0.017 RESID 26 (V): N 109.697 109.697 112.017 -2.320 RESID 26 (V): HA 4.873 4.873 4.498 0.375 RESID 26 (V): CA 59.181 59.181 59.659 -0.478 RESID 26 (V): H 7.990 7.990 7.739 0.251 RESID 27 (S): N 114.369 114.369 117.233 -2.864 RESID 27 (S): HA 4.643 4.643 4.514 0.129 RESID 27 (S): CA 57.345 57.345 58.553 -1.208 RESID 27 (S): CB 63.110 63.110 63.730 -0.620 RESID 27 (S): H 8.633 8.633 8.390 0.243 RESID 28 (R): N 115.276 115.276 127.020 -11.744 RESID 28 (R): HA 3.728 3.728 3.914 -0.186 RESID 28 (R): CA 60.758 60.758 60.328 0.430 RESID 28 (R): CB 29.950 29.950 29.971 -0.021 RESID 28 (R): H 8.236 8.236 8.976 -0.740 RESID 29 (Q): N 117.309 117.309 116.174 1.135 RESID 29 (Q): HA 4.153 4.153 4.133 0.020 RESID 29 (Q): CA 60.013 60.013 58.989 1.024 RESID 29 (Q): CB 28.468 28.468 27.353 1.115 RESID 29 (Q): H 8.835 8.835 8.825 0.010 RESID 30 (T): N 119.984 119.984 115.491 4.493 RESID 30 (T): HA 4.418 4.418 4.011 0.407 RESID 30 (T): CA 68.600 68.600 65.246 3.354 RESID 30 (T): CB 67.556 67.556 68.091 -0.535 RESID 30 (T): H 8.136 8.136 7.458 0.678 RESID 31 (I): N 118.828 118.828 122.632 -3.804 RESID 31 (I): HA 3.785 3.785 3.768 0.017 RESID 31 (I): CA 61.929 61.929 63.836 -1.907 RESID 31 (I): CB 35.977 35.977 36.826 -0.849 RESID 31 (I): H 7.162 7.162 7.497 -0.335 RESID 32 (N): N 118.028 118.028 117.390 0.638 RESID 32 (N): HA 4.330 4.330 4.486 -0.156 RESID 32 (N): CA 58.195 58.195 55.708 2.487 RESID 32 (N): CB 40.145 40.145 37.742 2.402 RESID 32 (N): H 8.668 8.668 8.470 0.198 RESID 33 (G): N 124.941 124.941 109.332 15.609 RESID 33 (G): H 8.656 8.656 7.455 1.201 RESID 34 (I): N 122.198 122.198 123.444 -1.246 RESID 34 (I): HA 4.284 4.284 3.666 0.618 RESID 34 (I): CA 65.540 65.540 64.706 0.834 RESID 34 (I): CB 39.186 39.186 38.026 1.160 RESID 34 (I): H 8.205 8.205 8.488 -0.283 RESID 35 (E): N 120.651 120.651 117.186 3.465 RESID 35 (E): HA 4.213 4.213 4.287 -0.074 RESID 35 (E): CA 60.592 60.592 58.761 1.831 RESID 35 (E): CB 29.752 29.752 29.301 0.451 RESID 35 (E): H 8.592 8.592 8.156 0.436 RESID 36 (K): N 115.995 115.995 120.189 -4.194 RESID 36 (K): HA 4.502 4.502 4.058 0.444 RESID 36 (K): CA 56.284 56.284 59.070 -2.786 RESID 36 (K): CB 32.839 32.839 32.958 -0.119 RESID 36 (K): H 8.111 8.111 7.658 0.453 RESID 37 (N): N 114.563 114.563 109.399 5.164 RESID 37 (N): HA 4.748 4.748 4.646 0.102 RESID 37 (N): CA 55.688 55.688 53.360 2.328 RESID 37 (N): CB 37.804 37.804 39.383 -1.579 RESID 37 (N): H 8.223 8.223 8.399 -0.176 RESID 38 (K): N 115.051 115.051 122.069 -7.018 RESID 38 (K): HA 4.421 4.421 4.055 0.366 RESID 38 (K): CA 56.996 56.996 56.128 0.868 RESID 38 (K): CB 34.136 34.136 33.357 0.779 RESID 38 (K): H 8.734 8.734 8.099 0.635 RESID 39 (Y): N 116.976 116.976 118.922 -1.946 RESID 39 (Y): HA 4.609 4.609 4.279 0.330 RESID 39 (Y): CA 56.377 56.377 57.235 -0.858 RESID 39 (Y): H 7.089 7.089 7.927 -0.838 RESID 40 (N): N 123.607 123.607 119.946 3.661 RESID 40 (N): CB 39.376 39.376 38.479 0.897 RESID 40 (N): H 8.862 8.862 8.346 0.516 RESID 41 (P): HA 3.789 3.789 4.480 -0.691 RESID 41 (P): CA 63.470 63.470 62.488 0.982 RESID 41 (P): CB 32.461 32.461 32.344 0.117 RESID 42 (S): N 125.650 125.650 115.989 9.661 RESID 42 (S): HA 4.556 4.556 4.330 0.226 RESID 42 (S): CA 58.198 58.198 58.596 -0.398 RESID 42 (S): H 8.056 8.056 8.237 -0.181 RESID 43 (L): N 120.689 120.689 123.446 -2.757 RESID 43 (L): HA 3.913 3.913 4.019 -0.106 RESID 43 (L): CA 59.245 59.245 58.688 0.557 RESID 43 (L): H 9.296 9.296 8.703 0.593 RESID 44 (Q): N 115.960 115.960 117.978 -2.018 RESID 44 (Q): HA 3.697 3.697 4.096 -0.399 RESID 44 (Q): CA 60.872 60.872 59.059 1.813 RESID 44 (Q): CB 29.150 29.150 28.324 0.826 RESID 44 (Q): H 8.915 8.915 8.654 0.261 RESID 45 (L): N 119.431 119.431 121.337 -1.906 RESID 45 (L): HA 3.892 3.892 4.099 -0.207 RESID 45 (L): CA 55.524 55.524 57.855 -2.331 RESID 45 (L): H 8.093 8.093 7.592 0.501 RESID 46 (A): N 120.497 120.497 122.410 -1.913 RESID 46 (A): HA 4.034 4.034 3.956 0.078 RESID 46 (A): CA 56.501 56.501 55.415 1.086 RESID 46 (A): CB 20.653 20.653 18.137 2.516 RESID 46 (A): H 8.512 8.512 8.743 -0.231 RESID 47 (L): N 116.461 116.461 118.756 -2.295 RESID 47 (L): HA 4.214 4.214 3.891 0.323 RESID 47 (L): CA 58.401 58.401 58.048 0.353 RESID 47 (L): H 8.675 8.675 8.338 0.337 RESID 48 (K): N 120.970 120.970 119.593 1.377 RESID 48 (K): HA 3.580 3.580 4.219 -0.639 RESID 48 (K): CA 60.727 60.727 60.062 0.665 RESID 48 (K): CB 33.168 33.168 32.495 0.673 RESID 48 (K): H 8.053 8.053 8.227 -0.174 RESID 49 (I): N 120.407 120.407 120.558 -0.151 RESID 49 (I): HA 3.598 3.598 3.780 -0.182 RESID 49 (I): CA 68.102 68.102 65.830 2.272 RESID 49 (I): H 8.783 8.783 8.687 0.096 RESID 50 (A): N 120.445 120.445 122.680 -2.235 RESID 50 (A): HA 4.070 4.070 4.065 0.005 RESID 50 (A): CA 56.400 56.400 55.175 1.226 RESID 50 (A): CB 18.905 18.905 18.350 0.555 RESID 50 (A): H 8.182 8.182 8.616 -0.434 RESID 51 (Y): N 117.070 117.070 120.750 -3.680 RESID 51 (Y): HA 4.353 4.353 4.109 0.244 RESID 51 (Y): CA 62.353 62.353 61.256 1.097 RESID 51 (Y): H 8.170 8.170 8.413 -0.243 RESID 52 (Y): N 118.548 118.548 119.203 -0.655 RESID 52 (Y): HA 4.304 4.304 3.369 0.935 RESID 52 (Y): CA 63.808 63.808 60.171 3.637 RESID 52 (Y): H 9.079 9.079 7.919 1.160 RESID 53 (L): N 115.427 115.427 117.641 -2.214 RESID 53 (L): HA 4.536 4.536 3.690 0.846 RESID 53 (L): CA 55.044 55.044 56.602 -1.558 RESID 53 (L): H 8.417 8.417 8.430 -0.013 RESID 54 (N): N 122.105 122.105 114.500 7.605 RESID 54 (N): HA 4.449 4.449 4.420 0.029 RESID 54 (N): CA 54.691 54.691 54.164 0.527 RESID 54 (N): CB 38.631 38.631 37.215 1.416 RESID 54 (N): H 8.090 8.090 8.254 -0.164 RESID 55 (T): N 114.929 114.929 114.845 0.084 RESID 55 (T): HA 4.933 4.933 4.832 0.101 RESID 55 (T): CA 60.962 60.962 59.844 1.118 RESID 55 (T): CB 75.743 75.743 70.352 5.391 RESID 55 (T): H 8.255 8.255 7.922 0.333 RESID 56 (P): HA 4.596 4.596 4.548 0.048 RESID 56 (P): CA 63.604 63.604 62.405 1.199 RESID 56 (P): CB 32.919 32.919 32.602 0.317 RESID 57 (L): HA 4.070 4.070 4.180 -0.110 RESID 57 (L): CA 60.622 60.622 58.153 2.469 RESID 58 (E): N 123.143 123.143 118.080 5.063 RESID 58 (E): HA 4.874 4.874 4.273 0.601 RESID 58 (E): CA 59.499 59.499 59.385 0.114 RESID 58 (E): H 9.365 9.365 8.593 0.772 RESID 59 (D): N 117.681 117.681 117.340 0.341 RESID 59 (D): HA 4.623 4.623 4.437 0.186 RESID 59 (D): CA 56.462 56.462 56.459 0.003 RESID 59 (D): CB 40.891 40.891 40.578 0.312 RESID 59 (D): H 8.014 8.014 7.744 0.270 RESID 60 (I): N 119.519 119.519 114.842 4.677 RESID 60 (I): H 8.209 8.209 7.396 0.813 RESID 61 (F): N 115.960 115.960 119.405 -3.445 RESID 61 (F): H 8.532 8.532 8.400 0.132 RESID 62 (Q): N 116.724 116.724 122.134 -5.410 RESID 62 (Q): H 8.752 8.752 8.335 0.417 RESID 63 (W): N 125.611 125.611 127.182 -1.571 RESID 63 (W): H 9.476 9.476 8.924 0.552 RESID 64 (Q): N 127.087 127.087 126.180 0.907 RESID 64 (Q): HA 4.179 4.179 4.604 -0.425 RESID 64 (Q): CA 52.402 52.402 54.300 -1.898 RESID 64 (Q): CB 31.573 31.573 29.010 2.563 RESID 64 (Q): H 7.989 7.989 9.131 -1.142 RESID 65 (P): HA 4.682 4.682 4.541 0.141 RESID 65 (P): CA 62.514 62.514 62.726 -0.212 N HA C CA CB H RESID 3 (I): -17.389 0.579 ----- -1.417 1.646 1.496 RESID 4 (N): 13.240 ----- ----- ----- ----- 0.358 RESID 5 (N): 6.594 0.931 ----- -0.611 4.175 0.986 RESID 6 (L): -1.189 -0.009 ----- 2.349 ----- 1.133 RESID 7 (K): 0.008 -0.049 ----- 2.278 2.221 1.234 RESID 8 (L): -3.891 -0.189 ----- 1.334 2.035 0.157 RESID 9 (I): 0.673 0.209 ----- -1.113 0.287 1.116 RESID 10 (R): -0.792 0.030 ----- 2.032 -0.808 0.451 RESID 11 (E): -2.122 0.006 ----- 1.634 0.984 0.114 RESID 12 (K): 0.180 0.134 ----- 1.409 0.276 0.302 RESID 13 (K): 0.307 -0.154 ----- 0.586 0.528 0.331 RESID 14 (K): -0.102 0.012 ----- 0.930 -0.478 0.088 RESID 15 (I): -2.197 0.326 ----- 1.418 3.746 -0.847 RESID 16 (S): 0.657 -0.071 ----- -0.318 ----- 1.180 RESID 17 (Q): -3.524 -0.253 ----- 2.863 1.564 0.499 RESID 18 (S): -1.875 ----- ----- ----- ----- 0.242 RESID 19 (E): 2.827 -0.009 ----- 0.827 1.337 0.001 RESID 20 (L): -2.459 0.177 ----- 0.386 ----- 0.057 RESID 21 (A): -1.358 -0.222 ----- 0.816 -0.112 -0.125 RESID 22 (A): -3.478 0.250 ----- 0.869 0.108 0.536 RESID 23 (L): 0.224 0.030 ----- 1.018 ----- -0.302 RESID 24 (L): -0.050 0.008 ----- -0.286 ----- -0.694 RESID 25 (E): 1.436 -0.065 ----- 0.705 0.361 0.017 RESID 26 (V): -2.320 0.375 ----- -0.478 ----- 0.251 RESID 27 (S): -2.864 0.129 ----- -1.208 -0.620 0.243 RESID 28 (R): -11.744 -0.186 ----- 0.430 -0.021 -0.740 RESID 29 (Q): 1.135 0.020 ----- 1.024 1.115 0.010 RESID 30 (T): 4.493 0.407 ----- 3.354 -0.535 0.678 RESID 31 (I): -3.804 0.017 ----- -1.907 -0.849 -0.335 RESID 32 (N): 0.638 -0.156 ----- 2.487 2.402 0.198 RESID 33 (G): 15.609 ----- ----- ----- ----- 1.201 RESID 34 (I): -1.246 0.618 ----- 0.834 1.160 -0.283 RESID 35 (E): 3.465 -0.074 ----- 1.831 0.451 0.436 RESID 36 (K): -4.194 0.444 ----- -2.786 -0.119 0.453 RESID 37 (N): 5.164 0.102 ----- 2.328 -1.579 -0.176 RESID 38 (K): -7.018 0.366 ----- 0.868 0.779 0.635 RESID 39 (Y): -1.946 0.330 ----- -0.858 ----- -0.838 RESID 40 (N): 3.661 ----- ----- ----- 0.897 0.516 RESID 41 (P): ----- -0.691 ----- 0.982 0.117 ----- RESID 42 (S): 9.661 0.226 ----- -0.398 ----- -0.181 RESID 43 (L): -2.757 -0.106 ----- 0.557 ----- 0.593 RESID 44 (Q): -2.018 -0.399 ----- 1.813 0.826 0.261 RESID 45 (L): -1.906 -0.207 ----- -2.331 ----- 0.501 RESID 46 (A): -1.913 0.078 ----- 1.086 2.516 -0.231 RESID 47 (L): -2.295 0.323 ----- 0.353 ----- 0.337 RESID 48 (K): 1.377 -0.639 ----- 0.665 0.673 -0.174 RESID 49 (I): -0.151 -0.182 ----- 2.272 ----- 0.096 RESID 50 (A): -2.235 0.005 ----- 1.226 0.555 -0.434 RESID 51 (Y): -3.680 0.244 ----- 1.097 ----- -0.243 RESID 52 (Y): -0.655 0.935 ----- 3.637 ----- 1.160 RESID 53 (L): -2.214 0.846 ----- -1.558 ----- -0.013 RESID 54 (N): 7.605 0.029 ----- 0.527 1.416 -0.164 RESID 55 (T): 0.084 0.101 ----- 1.118 5.391 0.333 RESID 56 (P): ----- 0.048 ----- 1.199 0.317 ----- RESID 57 (L): ----- -0.110 ----- 2.469 ----- ----- RESID 58 (E): 5.063 0.601 ----- 0.114 ----- 0.772 RESID 59 (D): 0.341 0.186 ----- 0.003 0.312 0.270 RESID 60 (I): 4.677 ----- ----- ----- ----- 0.813 RESID 61 (F): -3.445 ----- ----- ----- ----- 0.132 RESID 62 (Q): -5.410 ----- ----- ----- ----- 0.417 RESID 63 (W): -1.571 ----- ----- ----- ----- 0.552 RESID 64 (Q): 0.907 -0.425 ----- -1.898 2.563 -1.142 RESID 65 (P): ----- 0.141 ----- -0.212 ----- ----- DATA CS_STAT_INFO N RMS: 4.925 ppm Count: 60 Average Difference: 0.207 +/- 4.962 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 55 Average Difference: -0.092 +/- 0.332 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: 1.544 ppm Count: 55 Average Difference: -0.661 +/- 1.408 ppm DATA CS_STAT_INFO CB RMS: 1.713 ppm Count: 39 Average Difference: -0.971 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 60 Average Difference: -0.255 +/- 0.564 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 118.530 4.672 RESID 2 (I): CB 40.032 40.032 40.542 -0.510 RESID 2 (I): H 9.148 9.148 7.987 1.161 RESID 3 (I): N 108.681 108.681 116.389 -7.708 RESID 3 (I): HA 4.430 4.430 3.809 0.621 RESID 3 (I): CA 60.911 60.911 61.855 -0.944 RESID 3 (I): CB 39.555 39.555 35.347 4.208 RESID 3 (I): H 9.416 9.416 8.453 0.963 RESID 4 (N): N 123.966 123.966 122.208 1.758 RESID 4 (N): H 9.081 9.081 8.728 0.353 RESID 5 (N): N 120.745 120.745 119.964 0.781 RESID 5 (N): HA 5.429 5.429 4.691 0.738 RESID 5 (N): CA 52.356 52.356 51.976 0.380 RESID 5 (N): CB 40.713 40.713 38.064 2.649 RESID 5 (N): H 9.369 9.369 8.279 1.090 RESID 6 (L): N 120.594 120.594 122.646 -2.052 RESID 6 (L): HA 3.766 3.766 3.818 -0.052 RESID 6 (L): CA 60.599 60.599 58.046 2.553 RESID 6 (L): H 8.538 8.538 7.849 0.689 RESID 7 (K): N 118.177 118.177 118.403 -0.226 RESID 7 (K): HA 3.908 3.908 3.876 0.032 RESID 7 (K): CA 61.306 61.306 58.950 2.356 RESID 7 (K): CB 33.203 33.203 30.202 3.001 RESID 7 (K): H 8.940 8.940 8.397 0.543 RESID 8 (L): N 116.356 116.356 120.022 -3.666 RESID 8 (L): HA 4.172 4.172 4.079 0.093 RESID 8 (L): CA 58.290 58.290 57.320 0.970 RESID 8 (L): CB 42.928 42.928 40.523 2.405 RESID 8 (L): H 7.687 7.687 7.685 0.002 RESID 9 (I): N 119.134 119.134 118.161 0.973 RESID 9 (I): HA 3.813 3.813 3.557 0.256 RESID 9 (I): CA 63.858 63.858 65.203 -1.345 RESID 9 (I): CB 37.830 37.830 37.554 0.276 RESID 9 (I): H 8.225 8.225 7.174 1.051 RESID 10 (R): N 120.162 120.162 121.029 -0.867 RESID 10 (R): HA 3.879 3.879 3.902 -0.023 RESID 10 (R): CA 61.668 61.668 59.483 2.186 RESID 10 (R): CB 29.399 29.399 30.265 -0.866 RESID 10 (R): H 9.259 9.259 8.808 0.451 RESID 11 (E): N 115.878 115.878 118.685 -2.807 RESID 11 (E): HA 4.172 4.172 4.100 0.072 RESID 11 (E): CA 60.286 60.286 59.061 1.225 RESID 11 (E): CB 29.814 29.814 28.780 1.034 RESID 11 (E): H 8.703 8.703 9.022 -0.319 RESID 12 (K): N 122.935 122.935 121.832 1.103 RESID 12 (K): HA 4.206 4.206 3.987 0.219 RESID 12 (K): CA 60.275 60.275 59.381 0.894 RESID 12 (K): CB 32.898 32.898 32.430 0.468 RESID 12 (K): H 8.256 8.256 8.087 0.169 RESID 13 (K): N 116.350 116.350 116.487 -0.137 RESID 13 (K): HA 4.296 4.296 4.230 0.066 RESID 13 (K): CA 55.931 55.931 56.351 -0.420 RESID 13 (K): CB 32.449 32.449 32.712 -0.263 RESID 13 (K): H 7.813 7.813 7.572 0.241 RESID 14 (K): N 115.317 115.317 115.421 -0.104 RESID 14 (K): HA 3.963 3.963 4.008 -0.045 RESID 14 (K): CA 57.788 57.788 56.651 1.137 RESID 14 (K): CB 29.048 29.048 29.984 -0.936 RESID 14 (K): H 8.068 8.068 7.538 0.530 RESID 15 (I): N 118.373 118.373 120.876 -2.503 RESID 15 (I): HA 4.612 4.612 4.206 0.406 RESID 15 (I): CA 60.058 60.058 58.457 1.601 RESID 15 (I): CB 41.796 41.796 38.021 3.775 RESID 15 (I): H 7.573 7.573 8.686 -1.113 RESID 16 (S): N 125.057 125.057 124.026 1.031 RESID 16 (S): HA 4.566 4.566 4.654 -0.088 RESID 16 (S): CA 57.781 57.781 58.578 -0.797 RESID 16 (S): H 9.457 9.457 9.832 -0.375 RESID 17 (Q): N 120.197 120.197 125.644 -5.447 RESID 17 (Q): HA 3.778 3.778 4.019 -0.241 RESID 17 (Q): CA 62.662 62.662 59.972 2.690 RESID 17 (Q): CB 29.661 29.661 28.376 1.285 RESID 17 (Q): H 9.544 9.544 9.079 0.465 RESID 18 (S): N 112.998 112.998 115.213 -2.215 RESID 18 (S): H 8.985 8.985 8.629 0.356 RESID 19 (E): N 124.112 124.112 122.390 1.722 RESID 19 (E): HA 4.106 4.106 4.108 -0.002 RESID 19 (E): CA 59.513 59.513 58.735 0.778 RESID 19 (E): CB 30.439 30.439 28.891 1.548 RESID 19 (E): H 8.349 8.349 8.433 -0.084 RESID 20 (L): N 119.955 119.955 121.904 -1.949 RESID 20 (L): HA 4.126 4.126 3.944 0.182 RESID 20 (L): CA 58.392 58.392 58.490 -0.098 RESID 20 (L): H 8.321 8.321 8.181 0.140 RESID 21 (A): N 119.830 119.830 121.159 -1.329 RESID 21 (A): HA 3.709 3.709 3.886 -0.177 RESID 21 (A): CA 56.272 56.272 55.226 1.046 RESID 21 (A): CB 17.735 17.735 17.760 -0.025 RESID 21 (A): H 8.595 8.595 8.804 -0.209 RESID 22 (A): N 117.258 117.258 121.763 -4.505 RESID 22 (A): HA 4.263 4.263 3.960 0.303 RESID 22 (A): CA 55.509 55.509 54.871 0.638 RESID 22 (A): CB 18.530 18.530 18.462 0.068 RESID 22 (A): H 7.818 7.818 8.097 -0.279 RESID 23 (L): N 118.586 118.586 118.257 0.329 RESID 23 (L): HA 3.960 3.960 3.616 0.344 RESID 23 (L): CA 58.000 58.000 57.135 0.865 RESID 23 (L): H 7.537 7.537 8.067 -0.530 RESID 24 (L): N 114.488 114.488 114.489 -0.001 RESID 24 (L): HA 4.263 4.263 4.042 0.221 RESID 24 (L): CA 55.694 55.694 56.012 -0.318 RESID 24 (L): H 7.448 7.448 8.026 -0.578 RESID 25 (E): N 114.895 114.895 112.723 2.172 RESID 25 (E): HA 3.965 3.965 4.036 -0.071 RESID 25 (E): CA 58.048 58.048 57.107 0.941 RESID 25 (E): CB 27.893 27.893 27.534 0.359 RESID 25 (E): H 8.028 8.028 7.910 0.118 RESID 26 (V): N 109.697 109.697 112.826 -3.129 RESID 26 (V): HA 4.873 4.873 4.553 0.320 RESID 26 (V): CA 59.181 59.181 59.063 0.117 RESID 26 (V): H 7.990 7.990 7.829 0.161 RESID 27 (S): N 114.369 114.369 115.524 -1.155 RESID 27 (S): HA 4.643 4.643 4.522 0.121 RESID 27 (S): CA 57.345 57.345 57.003 0.342 RESID 27 (S): CB 63.110 63.110 64.565 -1.455 RESID 27 (S): H 8.633 8.633 8.477 0.156 RESID 28 (R): N 115.276 115.276 128.702 -13.426 RESID 28 (R): HA 3.728 3.728 3.983 -0.255 RESID 28 (R): CA 60.758 60.758 59.975 0.783 RESID 28 (R): CB 29.950 29.950 30.131 -0.180 RESID 28 (R): H 8.236 8.236 9.031 -0.795 RESID 29 (Q): N 117.309 117.309 116.666 0.643 RESID 29 (Q): HA 4.153 4.153 4.013 0.140 RESID 29 (Q): CA 60.013 60.013 58.626 1.387 RESID 29 (Q): CB 28.468 28.468 27.808 0.660 RESID 29 (Q): H 8.835 8.835 8.439 0.396 RESID 30 (T): N 119.984 119.984 115.800 4.184 RESID 30 (T): HA 4.418 4.418 4.130 0.288 RESID 30 (T): CA 68.600 68.600 65.039 3.561 RESID 30 (T): CB 67.556 67.556 68.781 -1.225 RESID 30 (T): H 8.136 8.136 7.574 0.562 RESID 31 (I): N 118.828 118.828 122.910 -4.082 RESID 31 (I): HA 3.785 3.785 3.703 0.082 RESID 31 (I): CA 61.929 61.929 63.794 -1.865 RESID 31 (I): CB 35.977 35.977 36.736 -0.759 RESID 31 (I): H 7.162 7.162 7.536 -0.374 RESID 32 (N): N 118.028 118.028 118.459 -0.431 RESID 32 (N): HA 4.330 4.330 4.537 -0.207 RESID 32 (N): CA 58.195 58.195 56.348 1.847 RESID 32 (N): CB 40.145 40.145 37.757 2.388 RESID 32 (N): H 8.668 8.668 8.871 -0.203 RESID 33 (G): N 124.941 124.941 108.918 16.023 RESID 33 (G): H 8.656 8.656 7.658 0.998 RESID 34 (I): N 122.198 122.198 122.832 -0.634 RESID 34 (I): HA 4.284 4.284 3.451 0.833 RESID 34 (I): CA 65.540 65.540 64.881 0.659 RESID 34 (I): CB 39.186 39.186 37.930 1.256 RESID 34 (I): H 8.205 8.205 8.390 -0.185 RESID 35 (E): N 120.651 120.651 119.580 1.071 RESID 35 (E): HA 4.213 4.213 4.290 -0.077 RESID 35 (E): CA 60.592 60.592 58.672 1.921 RESID 35 (E): CB 29.752 29.752 29.210 0.542 RESID 35 (E): H 8.592 8.592 8.196 0.396 RESID 36 (K): N 115.995 115.995 120.021 -4.026 RESID 36 (K): HA 4.502 4.502 4.061 0.441 RESID 36 (K): CA 56.284 56.284 59.108 -2.824 RESID 36 (K): CB 32.839 32.839 33.194 -0.355 RESID 36 (K): H 8.111 8.111 8.405 -0.294 RESID 37 (N): N 114.563 114.563 110.316 4.247 RESID 37 (N): HA 4.748 4.748 4.727 0.021 RESID 37 (N): CA 55.688 55.688 53.078 2.610 RESID 37 (N): CB 37.804 37.804 39.438 -1.634 RESID 37 (N): H 8.223 8.223 8.331 -0.108 RESID 38 (K): N 115.051 115.051 120.414 -5.363 RESID 38 (K): HA 4.421 4.421 4.518 -0.097 RESID 38 (K): CA 56.996 56.996 54.698 2.298 RESID 38 (K): CB 34.136 34.136 34.990 -0.854 RESID 38 (K): H 8.734 8.734 7.846 0.888 RESID 39 (Y): N 116.976 116.976 118.469 -1.493 RESID 39 (Y): HA 4.609 4.609 4.355 0.254 RESID 39 (Y): CA 56.377 56.377 57.094 -0.717 RESID 39 (Y): H 7.089 7.089 8.318 -1.229 RESID 40 (N): N 123.607 123.607 119.829 3.778 RESID 40 (N): CB 39.376 39.376 38.612 0.763 RESID 40 (N): H 8.862 8.862 8.437 0.425 RESID 41 (P): HA 3.789 3.789 4.424 -0.635 RESID 41 (P): CA 63.470 63.470 62.563 0.907 RESID 41 (P): CB 32.461 32.461 32.313 0.148 RESID 42 (S): N 125.650 125.650 115.861 9.789 RESID 42 (S): HA 4.556 4.556 4.367 0.189 RESID 42 (S): CA 58.198 58.198 57.994 0.204 RESID 42 (S): H 8.056 8.056 8.296 -0.240 RESID 43 (L): N 120.689 120.689 124.028 -3.339 RESID 43 (L): HA 3.913 3.913 3.946 -0.033 RESID 43 (L): CA 59.245 59.245 58.799 0.446 RESID 43 (L): H 9.296 9.296 8.790 0.505 RESID 44 (Q): N 115.960 115.960 119.960 -4.000 RESID 44 (Q): HA 3.697 3.697 4.167 -0.470 RESID 44 (Q): CA 60.872 60.872 58.904 1.968 RESID 44 (Q): CB 29.150 29.150 28.573 0.577 RESID 44 (Q): H 8.915 8.915 8.486 0.429 RESID 45 (L): N 119.431 119.431 120.232 -0.801 RESID 45 (L): HA 3.892 3.892 4.099 -0.207 RESID 45 (L): CA 55.524 55.524 57.840 -2.316 RESID 45 (L): H 8.093 8.093 8.104 -0.011 RESID 46 (A): N 120.497 120.497 122.332 -1.835 RESID 46 (A): HA 4.034 4.034 3.935 0.099 RESID 46 (A): CA 56.501 56.501 55.294 1.207 RESID 46 (A): CB 20.653 20.653 18.228 2.425 RESID 46 (A): H 8.512 8.512 8.506 0.006 RESID 47 (L): N 116.461 116.461 119.050 -2.589 RESID 47 (L): HA 4.214 4.214 3.691 0.523 RESID 47 (L): CA 58.401 58.401 58.234 0.167 RESID 47 (L): H 8.675 8.675 8.873 -0.198 RESID 48 (K): N 120.970 120.970 119.888 1.082 RESID 48 (K): HA 3.580 3.580 4.292 -0.712 RESID 48 (K): CA 60.727 60.727 60.275 0.452 RESID 48 (K): CB 33.168 33.168 32.500 0.668 RESID 48 (K): H 8.053 8.053 8.528 -0.475 RESID 49 (I): N 120.407 120.407 120.294 0.113 RESID 49 (I): HA 3.598 3.598 3.791 -0.193 RESID 49 (I): CA 68.102 68.102 65.045 3.057 RESID 49 (I): H 8.783 8.783 8.349 0.434 RESID 50 (A): N 120.445 120.445 123.495 -3.050 RESID 50 (A): HA 4.070 4.070 4.125 -0.055 RESID 50 (A): CA 56.400 56.400 55.024 1.376 RESID 50 (A): CB 18.905 18.905 18.259 0.646 RESID 50 (A): H 8.182 8.182 8.502 -0.320 RESID 51 (Y): N 117.070 117.070 117.938 -0.868 RESID 51 (Y): HA 4.353 4.353 4.124 0.229 RESID 51 (Y): CA 62.353 62.353 61.597 0.756 RESID 51 (Y): H 8.170 8.170 8.552 -0.382 RESID 52 (Y): N 118.548 118.548 116.337 2.211 RESID 52 (Y): HA 4.304 4.304 4.312 -0.008 RESID 52 (Y): CA 63.808 63.808 61.496 2.312 RESID 52 (Y): H 9.079 9.079 8.507 0.572 RESID 53 (L): N 115.427 115.427 117.727 -2.300 RESID 53 (L): HA 4.536 4.536 4.191 0.345 RESID 53 (L): CA 55.044 55.044 56.055 -1.011 RESID 53 (L): H 8.417 8.417 8.139 0.278 RESID 54 (N): N 122.105 122.105 117.033 5.072 RESID 54 (N): HA 4.449 4.449 4.547 -0.098 RESID 54 (N): CA 54.691 54.691 53.878 0.813 RESID 54 (N): CB 38.631 38.631 37.255 1.376 RESID 54 (N): H 8.090 8.090 8.120 -0.030 RESID 55 (T): N 114.929 114.929 116.022 -1.093 RESID 55 (T): HA 4.933 4.933 4.725 0.208 RESID 55 (T): CA 60.962 60.962 60.922 0.040 RESID 55 (T): CB 75.743 75.743 71.959 3.784 RESID 55 (T): H 8.255 8.255 8.342 -0.087 RESID 56 (P): HA 4.596 4.596 4.453 0.143 RESID 56 (P): CA 63.604 63.604 62.492 1.112 RESID 56 (P): CB 32.919 32.919 32.312 0.607 RESID 57 (L): HA 4.070 4.070 4.081 -0.011 RESID 57 (L): CA 60.622 60.622 58.173 2.449 RESID 58 (E): N 123.143 123.143 117.808 5.335 RESID 58 (E): HA 4.874 4.874 4.378 0.496 RESID 58 (E): CA 59.499 59.499 59.093 0.406 RESID 58 (E): H 9.365 9.365 8.585 0.780 RESID 59 (D): N 117.681 117.681 117.265 0.416 RESID 59 (D): HA 4.623 4.623 4.421 0.202 RESID 59 (D): CA 56.462 56.462 56.243 0.219 RESID 59 (D): CB 40.891 40.891 40.786 0.105 RESID 59 (D): H 8.014 8.014 7.798 0.216 RESID 60 (I): N 119.519 119.519 113.485 6.034 RESID 60 (I): H 8.209 8.209 7.335 0.874 RESID 61 (F): N 115.960 115.960 116.479 -0.519 RESID 61 (F): H 8.532 8.532 8.409 0.123 RESID 62 (Q): N 116.724 116.724 121.364 -4.640 RESID 62 (Q): H 8.752 8.752 8.572 0.180 RESID 63 (W): N 125.611 125.611 123.319 2.292 RESID 63 (W): H 9.476 9.476 8.462 1.014 RESID 64 (Q): N 127.087 127.087 119.570 7.517 RESID 64 (Q): HA 4.179 4.179 4.022 0.157 RESID 64 (Q): CA 52.402 52.402 59.215 -6.813 RESID 64 (Q): CB 31.573 31.573 26.936 4.636 RESID 64 (Q): H 7.989 7.989 7.890 0.099 RESID 65 (P): HA 4.682 4.682 4.422 0.260 RESID 65 (P): CA 62.514 62.514 63.348 -0.834 N HA C CA CB H RESID 3 (I): -7.708 0.621 ----- -0.944 4.208 0.963 RESID 4 (N): 1.758 ----- ----- ----- ----- 0.353 RESID 5 (N): 0.781 0.738 ----- 0.380 2.649 1.090 RESID 6 (L): -2.052 -0.052 ----- 2.553 ----- 0.689 RESID 7 (K): -0.226 0.032 ----- 2.356 3.001 0.543 RESID 8 (L): -3.666 0.093 ----- 0.970 2.405 0.002 RESID 9 (I): 0.973 0.256 ----- -1.345 0.276 1.051 RESID 10 (R): -0.867 -0.023 ----- 2.186 -0.866 0.451 RESID 11 (E): -2.807 0.072 ----- 1.225 1.034 -0.319 RESID 12 (K): 1.103 0.219 ----- 0.894 0.468 0.169 RESID 13 (K): -0.137 0.066 ----- -0.420 -0.263 0.241 RESID 14 (K): -0.104 -0.045 ----- 1.137 -0.936 0.530 RESID 15 (I): -2.503 0.406 ----- 1.601 3.775 -1.113 RESID 16 (S): 1.031 -0.088 ----- -0.797 ----- -0.375 RESID 17 (Q): -5.447 -0.241 ----- 2.690 1.285 0.465 RESID 18 (S): -2.215 ----- ----- ----- ----- 0.356 RESID 19 (E): 1.722 -0.002 ----- 0.778 1.548 -0.084 RESID 20 (L): -1.949 0.182 ----- -0.098 ----- 0.140 RESID 21 (A): -1.329 -0.177 ----- 1.046 -0.025 -0.209 RESID 22 (A): -4.505 0.303 ----- 0.638 0.068 -0.279 RESID 23 (L): 0.329 0.344 ----- 0.865 ----- -0.530 RESID 24 (L): -0.001 0.221 ----- -0.318 ----- -0.578 RESID 25 (E): 2.172 -0.071 ----- 0.941 0.359 0.118 RESID 26 (V): -3.129 0.320 ----- 0.117 ----- 0.161 RESID 27 (S): -1.155 0.121 ----- 0.342 -1.455 0.156 RESID 28 (R): -13.426 -0.255 ----- 0.783 -0.180 -0.795 RESID 29 (Q): 0.643 0.140 ----- 1.387 0.660 0.396 RESID 30 (T): 4.184 0.288 ----- 3.561 -1.225 0.562 RESID 31 (I): -4.082 0.082 ----- -1.865 -0.759 -0.374 RESID 32 (N): -0.431 -0.207 ----- 1.847 2.388 -0.203 RESID 33 (G): 16.023 ----- ----- ----- ----- 0.998 RESID 34 (I): -0.634 0.833 ----- 0.659 1.256 -0.185 RESID 35 (E): 1.071 -0.077 ----- 1.921 0.542 0.396 RESID 36 (K): -4.026 0.441 ----- -2.824 -0.355 -0.294 RESID 37 (N): 4.247 0.021 ----- 2.610 -1.634 -0.108 RESID 38 (K): -5.363 -0.097 ----- 2.298 -0.854 0.888 RESID 39 (Y): -1.493 0.254 ----- -0.717 ----- -1.229 RESID 40 (N): 3.778 ----- ----- ----- 0.763 0.425 RESID 41 (P): ----- -0.635 ----- 0.907 0.148 ----- RESID 42 (S): 9.789 0.189 ----- 0.204 ----- -0.240 RESID 43 (L): -3.339 -0.033 ----- 0.446 ----- 0.505 RESID 44 (Q): -4.000 -0.470 ----- 1.968 0.577 0.429 RESID 45 (L): -0.801 -0.207 ----- -2.316 ----- -0.011 RESID 46 (A): -1.835 0.099 ----- 1.207 2.425 0.006 RESID 47 (L): -2.589 0.523 ----- 0.167 ----- -0.198 RESID 48 (K): 1.082 -0.712 ----- 0.452 0.668 -0.475 RESID 49 (I): 0.113 -0.193 ----- 3.057 ----- 0.434 RESID 50 (A): -3.050 -0.055 ----- 1.376 0.646 -0.320 RESID 51 (Y): -0.868 0.229 ----- 0.756 ----- -0.382 RESID 52 (Y): 2.211 -0.008 ----- 2.312 ----- 0.572 RESID 53 (L): -2.300 0.345 ----- -1.011 ----- 0.278 RESID 54 (N): 5.072 -0.098 ----- 0.813 1.376 -0.030 RESID 55 (T): -1.093 0.208 ----- 0.040 3.784 -0.087 RESID 56 (P): ----- 0.143 ----- 1.112 0.607 ----- RESID 57 (L): ----- -0.011 ----- 2.449 ----- ----- RESID 58 (E): 5.335 0.496 ----- 0.406 ----- 0.780 RESID 59 (D): 0.416 0.202 ----- 0.219 0.105 0.216 RESID 60 (I): 6.034 ----- ----- ----- ----- 0.874 RESID 61 (F): -0.519 ----- ----- ----- ----- 0.123 RESID 62 (Q): -4.640 ----- ----- ----- ----- 0.180 RESID 63 (W): 2.292 ----- ----- ----- ----- 1.014 RESID 64 (Q): 7.517 0.157 ----- -6.813 4.636 0.099 RESID 65 (P): ----- 0.260 ----- -0.834 ----- ----- DATA CS_STAT_INFO N RMS: 4.250 ppm Count: 60 Average Difference: 0.166 +/- 4.282 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 55 Average Difference: -0.094 +/- 0.292 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: 1.763 ppm Count: 55 Average Difference: -0.607 +/- 1.671 ppm DATA CS_STAT_INFO CB RMS: 1.774 ppm Count: 39 Average Difference: -0.836 +/- 1.586 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 60 Average Difference: -0.157 +/- 0.527 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 120.459 2.743 RESID 2 (I): CB 40.032 40.032 36.138 3.894 RESID 2 (I): H 9.148 9.148 8.203 0.945 RESID 3 (I): N 108.681 108.681 116.168 -7.487 RESID 3 (I): HA 4.430 4.430 3.725 0.705 RESID 3 (I): CA 60.911 60.911 63.283 -2.372 RESID 3 (I): CB 39.555 39.555 36.518 3.037 RESID 3 (I): H 9.416 9.416 8.037 1.379 RESID 4 (N): N 123.966 123.966 114.982 8.984 RESID 4 (N): H 9.081 9.081 8.525 0.556 RESID 5 (N): N 120.745 120.745 118.977 1.768 RESID 5 (N): HA 5.429 5.429 4.230 1.199 RESID 5 (N): CA 52.356 52.356 53.482 -1.126 RESID 5 (N): CB 40.713 40.713 37.069 3.644 RESID 5 (N): H 9.369 9.369 8.469 0.900 RESID 6 (L): N 120.594 120.594 120.609 -0.015 RESID 6 (L): HA 3.766 3.766 3.915 -0.149 RESID 6 (L): CA 60.599 60.599 58.209 2.390 RESID 6 (L): H 8.538 8.538 8.036 0.502 RESID 7 (K): N 118.177 118.177 118.866 -0.689 RESID 7 (K): HA 3.908 3.908 3.912 -0.004 RESID 7 (K): CA 61.306 61.306 59.099 2.207 RESID 7 (K): CB 33.203 33.203 30.777 2.426 RESID 7 (K): H 8.940 8.940 7.785 1.155 RESID 8 (L): N 116.356 116.356 120.189 -3.833 RESID 8 (L): HA 4.172 4.172 4.074 0.098 RESID 8 (L): CA 58.290 58.290 57.283 1.007 RESID 8 (L): CB 42.928 42.928 40.741 2.187 RESID 8 (L): H 7.687 7.687 7.557 0.130 RESID 9 (I): N 119.134 119.134 117.304 1.830 RESID 9 (I): HA 3.813 3.813 3.581 0.232 RESID 9 (I): CA 63.858 63.858 64.927 -1.069 RESID 9 (I): CB 37.830 37.830 37.676 0.154 RESID 9 (I): H 8.225 8.225 7.086 1.139 RESID 10 (R): N 120.162 120.162 120.746 -0.584 RESID 10 (R): HA 3.879 3.879 3.936 -0.057 RESID 10 (R): CA 61.668 61.668 59.556 2.111 RESID 10 (R): CB 29.399 29.399 30.403 -1.004 RESID 10 (R): H 9.259 9.259 8.853 0.406 RESID 11 (E): N 115.878 115.878 119.469 -3.591 RESID 11 (E): HA 4.172 4.172 4.136 0.036 RESID 11 (E): CA 60.286 60.286 58.959 1.327 RESID 11 (E): CB 29.814 29.814 28.369 1.445 RESID 11 (E): H 8.703 8.703 9.023 -0.320 RESID 12 (K): N 122.935 122.935 120.645 2.290 RESID 12 (K): HA 4.206 4.206 4.011 0.195 RESID 12 (K): CA 60.275 60.275 59.147 1.128 RESID 12 (K): CB 32.898 32.898 32.482 0.416 RESID 12 (K): H 8.256 8.256 7.830 0.426 RESID 13 (K): N 116.350 116.350 115.744 0.606 RESID 13 (K): HA 4.296 4.296 4.316 -0.020 RESID 13 (K): CA 55.931 55.931 55.639 0.292 RESID 13 (K): CB 32.449 32.449 32.846 -0.397 RESID 13 (K): H 7.813 7.813 7.573 0.240 RESID 14 (K): N 115.317 115.317 115.510 -0.193 RESID 14 (K): HA 3.963 3.963 3.993 -0.030 RESID 14 (K): CA 57.788 57.788 56.640 1.148 RESID 14 (K): CB 29.048 29.048 29.774 -0.726 RESID 14 (K): H 8.068 8.068 7.538 0.530 RESID 15 (I): N 118.373 118.373 119.774 -1.401 RESID 15 (I): HA 4.612 4.612 4.111 0.501 RESID 15 (I): CA 60.058 60.058 59.395 0.663 RESID 15 (I): CB 41.796 41.796 37.974 3.822 RESID 15 (I): H 7.573 7.573 8.513 -0.940 RESID 16 (S): N 125.057 125.057 122.456 2.601 RESID 16 (S): HA 4.566 4.566 4.599 -0.033 RESID 16 (S): CA 57.781 57.781 58.381 -0.600 RESID 16 (S): H 9.457 9.457 9.774 -0.317 RESID 17 (Q): N 120.197 120.197 123.301 -3.104 RESID 17 (Q): HA 3.778 3.778 4.008 -0.230 RESID 17 (Q): CA 62.662 62.662 59.525 3.137 RESID 17 (Q): CB 29.661 29.661 28.243 1.418 RESID 17 (Q): H 9.544 9.544 8.997 0.547 RESID 18 (S): N 112.998 112.998 114.816 -1.818 RESID 18 (S): H 8.985 8.985 8.519 0.466 RESID 19 (E): N 124.112 124.112 121.656 2.456 RESID 19 (E): HA 4.106 4.106 4.065 0.041 RESID 19 (E): CA 59.513 59.513 59.179 0.334 RESID 19 (E): CB 30.439 30.439 29.242 1.196 RESID 19 (E): H 8.349 8.349 8.063 0.286 RESID 20 (L): N 119.955 119.955 117.402 2.553 RESID 20 (L): HA 4.126 4.126 4.072 0.054 RESID 20 (L): CA 58.392 58.392 57.234 1.158 RESID 20 (L): H 8.321 8.321 7.462 0.859 RESID 21 (A): N 119.830 119.830 122.663 -2.833 RESID 21 (A): HA 3.709 3.709 3.880 -0.171 RESID 21 (A): CA 56.272 56.272 55.031 1.241 RESID 21 (A): CB 17.735 17.735 18.009 -0.274 RESID 21 (A): H 8.595 8.595 7.732 0.863 RESID 22 (A): N 117.258 117.258 120.493 -3.235 RESID 22 (A): HA 4.263 4.263 4.031 0.232 RESID 22 (A): CA 55.509 55.509 54.745 0.764 RESID 22 (A): CB 18.530 18.530 18.444 0.086 RESID 22 (A): H 7.818 7.818 7.705 0.113 RESID 23 (L): N 118.586 118.586 117.842 0.744 RESID 23 (L): HA 3.960 3.960 3.901 0.059 RESID 23 (L): CA 58.000 58.000 56.831 1.169 RESID 23 (L): H 7.537 7.537 7.159 0.378 RESID 24 (L): N 114.488 114.488 114.928 -0.440 RESID 24 (L): HA 4.263 4.263 4.195 0.068 RESID 24 (L): CA 55.694 55.694 56.031 -0.337 RESID 24 (L): H 7.448 7.448 7.830 -0.382 RESID 25 (E): N 114.895 114.895 113.745 1.150 RESID 25 (E): HA 3.965 3.965 4.081 -0.116 RESID 25 (E): CA 58.048 58.048 57.198 0.850 RESID 25 (E): CB 27.893 27.893 27.232 0.661 RESID 25 (E): H 8.028 8.028 7.847 0.181 RESID 26 (V): N 109.697 109.697 111.820 -2.123 RESID 26 (V): HA 4.873 4.873 4.591 0.282 RESID 26 (V): CA 59.181 59.181 59.405 -0.224 RESID 26 (V): H 7.990 7.990 7.625 0.365 RESID 27 (S): N 114.369 114.369 115.836 -1.467 RESID 27 (S): HA 4.643 4.643 4.476 0.167 RESID 27 (S): CA 57.345 57.345 58.222 -0.877 RESID 27 (S): CB 63.110 63.110 64.165 -1.055 RESID 27 (S): H 8.633 8.633 8.473 0.160 RESID 28 (R): N 115.276 115.276 125.383 -10.107 RESID 28 (R): HA 3.728 3.728 3.939 -0.211 RESID 28 (R): CA 60.758 60.758 60.047 0.711 RESID 28 (R): CB 29.950 29.950 29.990 -0.040 RESID 28 (R): H 8.236 8.236 8.990 -0.754 RESID 29 (Q): N 117.309 117.309 117.073 0.236 RESID 29 (Q): HA 4.153 4.153 3.984 0.169 RESID 29 (Q): CA 60.013 60.013 59.371 0.642 RESID 29 (Q): CB 28.468 28.468 27.832 0.636 RESID 29 (Q): H 8.835 8.835 8.927 -0.092 RESID 30 (T): N 119.984 119.984 112.846 7.138 RESID 30 (T): HA 4.418 4.418 4.070 0.348 RESID 30 (T): CA 68.600 68.600 65.281 3.319 RESID 30 (T): CB 67.556 67.556 68.635 -1.079 RESID 30 (T): H 8.136 8.136 7.842 0.294 RESID 31 (I): N 118.828 118.828 122.559 -3.731 RESID 31 (I): HA 3.785 3.785 3.767 0.018 RESID 31 (I): CA 61.929 61.929 63.666 -1.736 RESID 31 (I): CB 35.977 35.977 36.981 -1.004 RESID 31 (I): H 7.162 7.162 8.183 -1.021 RESID 32 (N): N 118.028 118.028 118.178 -0.150 RESID 32 (N): HA 4.330 4.330 4.596 -0.266 RESID 32 (N): CA 58.195 58.195 55.760 2.435 RESID 32 (N): CB 40.145 40.145 37.462 2.683 RESID 32 (N): H 8.668 8.668 9.081 -0.413 RESID 33 (G): N 124.941 124.941 109.745 15.196 RESID 33 (G): H 8.656 8.656 8.097 0.559 RESID 34 (I): N 122.198 122.198 123.046 -0.848 RESID 34 (I): HA 4.284 4.284 3.602 0.682 RESID 34 (I): CA 65.540 65.540 65.081 0.459 RESID 34 (I): CB 39.186 39.186 37.983 1.203 RESID 34 (I): H 8.205 8.205 8.192 0.013 RESID 35 (E): N 120.651 120.651 117.978 2.673 RESID 35 (E): HA 4.213 4.213 4.158 0.055 RESID 35 (E): CA 60.592 60.592 58.681 1.911 RESID 35 (E): CB 29.752 29.752 29.022 0.730 RESID 35 (E): H 8.592 8.592 7.704 0.888 RESID 36 (K): N 115.995 115.995 119.131 -3.136 RESID 36 (K): HA 4.502 4.502 4.068 0.434 RESID 36 (K): CA 56.284 56.284 58.600 -2.316 RESID 36 (K): CB 32.839 32.839 33.624 -0.785 RESID 36 (K): H 8.111 8.111 7.341 0.770 RESID 37 (N): N 114.563 114.563 114.419 0.144 RESID 37 (N): HA 4.748 4.748 4.616 0.132 RESID 37 (N): CA 55.688 55.688 53.035 2.653 RESID 37 (N): CB 37.804 37.804 38.711 -0.907 RESID 37 (N): H 8.223 8.223 8.363 -0.140 RESID 38 (K): N 115.051 115.051 122.036 -6.985 RESID 38 (K): HA 4.421 4.421 4.248 0.173 RESID 38 (K): CA 56.996 56.996 54.270 2.726 RESID 38 (K): CB 34.136 34.136 35.350 -1.214 RESID 38 (K): H 8.734 8.734 7.998 0.736 RESID 39 (Y): N 116.976 116.976 119.643 -2.667 RESID 39 (Y): HA 4.609 4.609 4.247 0.362 RESID 39 (Y): CA 56.377 56.377 57.831 -1.454 RESID 39 (Y): H 7.089 7.089 7.464 -0.375 RESID 40 (N): N 123.607 123.607 122.593 1.014 RESID 40 (N): CB 39.376 39.376 38.397 0.979 RESID 40 (N): H 8.862 8.862 8.300 0.562 RESID 41 (P): HA 3.789 3.789 4.426 -0.637 RESID 41 (P): CA 63.470 63.470 62.481 0.989 RESID 41 (P): CB 32.461 32.461 32.366 0.095 RESID 42 (S): N 125.650 125.650 115.510 10.140 RESID 42 (S): HA 4.556 4.556 4.368 0.188 RESID 42 (S): CA 58.198 58.198 58.897 -0.699 RESID 42 (S): H 8.056 8.056 8.276 -0.220 RESID 43 (L): N 120.689 120.689 124.527 -3.838 RESID 43 (L): HA 3.913 3.913 4.019 -0.106 RESID 43 (L): CA 59.245 59.245 58.581 0.664 RESID 43 (L): H 9.296 9.296 8.840 0.456 RESID 44 (Q): N 115.960 115.960 119.959 -3.999 RESID 44 (Q): HA 3.697 3.697 4.149 -0.452 RESID 44 (Q): CA 60.872 60.872 58.816 2.056 RESID 44 (Q): CB 29.150 29.150 28.126 1.024 RESID 44 (Q): H 8.915 8.915 8.550 0.365 RESID 45 (L): N 119.431 119.431 119.761 -0.330 RESID 45 (L): HA 3.892 3.892 4.110 -0.218 RESID 45 (L): CA 55.524 55.524 57.592 -2.068 RESID 45 (L): H 8.093 8.093 7.932 0.161 RESID 46 (A): N 120.497 120.497 122.652 -2.155 RESID 46 (A): HA 4.034 4.034 4.239 -0.205 RESID 46 (A): CA 56.501 56.501 55.528 0.973 RESID 46 (A): CB 20.653 20.653 18.434 2.219 RESID 46 (A): H 8.512 8.512 8.744 -0.232 RESID 47 (L): N 116.461 116.461 119.214 -2.753 RESID 47 (L): HA 4.214 4.214 3.930 0.284 RESID 47 (L): CA 58.401 58.401 58.239 0.162 RESID 47 (L): H 8.675 8.675 8.992 -0.317 RESID 48 (K): N 120.970 120.970 119.844 1.126 RESID 48 (K): HA 3.580 3.580 4.147 -0.567 RESID 48 (K): CA 60.727 60.727 60.017 0.710 RESID 48 (K): CB 33.168 33.168 32.390 0.778 RESID 48 (K): H 8.053 8.053 8.259 -0.206 RESID 49 (I): N 120.407 120.407 120.267 0.140 RESID 49 (I): HA 3.598 3.598 3.799 -0.201 RESID 49 (I): CA 68.102 68.102 64.892 3.210 RESID 49 (I): H 8.783 8.783 8.353 0.430 RESID 50 (A): N 120.445 120.445 122.758 -2.313 RESID 50 (A): HA 4.070 4.070 4.080 -0.010 RESID 50 (A): CA 56.400 56.400 55.137 1.263 RESID 50 (A): CB 18.905 18.905 18.424 0.481 RESID 50 (A): H 8.182 8.182 8.672 -0.490 RESID 51 (Y): N 117.070 117.070 120.344 -3.274 RESID 51 (Y): HA 4.353 4.353 4.088 0.265 RESID 51 (Y): CA 62.353 62.353 62.327 0.026 RESID 51 (Y): H 8.170 8.170 9.044 -0.874 RESID 52 (Y): N 118.548 118.548 118.164 0.384 RESID 52 (Y): HA 4.304 4.304 4.076 0.228 RESID 52 (Y): CA 63.808 63.808 61.203 2.605 RESID 52 (Y): H 9.079 9.079 8.037 1.042 RESID 53 (L): N 115.427 115.427 118.330 -2.903 RESID 53 (L): HA 4.536 4.536 4.000 0.536 RESID 53 (L): CA 55.044 55.044 56.469 -1.425 RESID 53 (L): H 8.417 8.417 7.877 0.540 RESID 54 (N): N 122.105 122.105 108.278 13.827 RESID 54 (N): HA 4.449 4.449 4.385 0.064 RESID 54 (N): CA 54.691 54.691 53.217 1.474 RESID 54 (N): CB 38.631 38.631 37.167 1.464 RESID 54 (N): H 8.090 8.090 8.568 -0.478 RESID 55 (T): N 114.929 114.929 117.979 -3.050 RESID 55 (T): HA 4.933 4.933 4.774 0.159 RESID 55 (T): CA 60.962 60.962 60.098 0.864 RESID 55 (T): CB 75.743 75.743 69.575 6.168 RESID 55 (T): H 8.255 8.255 8.299 -0.044 RESID 56 (P): HA 4.596 4.596 4.532 0.064 RESID 56 (P): CA 63.604 63.604 62.140 1.464 RESID 56 (P): CB 32.919 32.919 32.601 0.318 RESID 57 (L): HA 4.070 4.070 4.152 -0.082 RESID 57 (L): CA 60.622 60.622 58.078 2.544 RESID 58 (E): N 123.143 123.143 117.996 5.147 RESID 58 (E): HA 4.874 4.874 4.196 0.678 RESID 58 (E): CA 59.499 59.499 59.662 -0.163 RESID 58 (E): H 9.365 9.365 8.670 0.695 RESID 59 (D): N 117.681 117.681 118.566 -0.885 RESID 59 (D): HA 4.623 4.623 4.452 0.171 RESID 59 (D): CA 56.462 56.462 56.510 -0.048 RESID 59 (D): CB 40.891 40.891 40.778 0.113 RESID 59 (D): H 8.014 8.014 7.626 0.388 RESID 60 (I): N 119.519 119.519 114.350 5.169 RESID 60 (I): H 8.209 8.209 7.376 0.833 RESID 61 (F): N 115.960 115.960 119.737 -3.777 RESID 61 (F): H 8.532 8.532 8.365 0.167 RESID 62 (Q): N 116.724 116.724 124.053 -7.329 RESID 62 (Q): H 8.752 8.752 8.876 -0.124 RESID 63 (W): N 125.611 125.611 120.301 5.310 RESID 63 (W): H 9.476 9.476 7.734 1.742 RESID 64 (Q): N 127.087 127.087 118.831 8.256 RESID 64 (Q): HA 4.179 4.179 4.377 -0.198 RESID 64 (Q): CA 52.402 52.402 55.880 -3.478 RESID 64 (Q): CB 31.573 31.573 28.092 3.481 RESID 64 (Q): H 7.989 7.989 8.550 -0.561 RESID 65 (P): HA 4.682 4.682 4.303 0.379 RESID 65 (P): CA 62.514 62.514 64.544 -2.030 N HA C CA CB H RESID 3 (I): -7.487 0.705 ----- -2.372 3.037 1.379 RESID 4 (N): 8.984 ----- ----- ----- ----- 0.556 RESID 5 (N): 1.768 1.199 ----- -1.126 3.644 0.900 RESID 6 (L): -0.015 -0.149 ----- 2.390 ----- 0.502 RESID 7 (K): -0.689 -0.004 ----- 2.207 2.426 1.155 RESID 8 (L): -3.833 0.098 ----- 1.007 2.187 0.130 RESID 9 (I): 1.830 0.232 ----- -1.069 0.154 1.139 RESID 10 (R): -0.584 -0.057 ----- 2.111 -1.004 0.406 RESID 11 (E): -3.591 0.036 ----- 1.327 1.445 -0.320 RESID 12 (K): 2.290 0.195 ----- 1.128 0.416 0.426 RESID 13 (K): 0.606 -0.020 ----- 0.292 -0.397 0.240 RESID 14 (K): -0.193 -0.030 ----- 1.148 -0.726 0.530 RESID 15 (I): -1.401 0.501 ----- 0.663 3.822 -0.940 RESID 16 (S): 2.601 -0.033 ----- -0.600 ----- -0.317 RESID 17 (Q): -3.104 -0.230 ----- 3.137 1.418 0.547 RESID 18 (S): -1.818 ----- ----- ----- ----- 0.466 RESID 19 (E): 2.456 0.041 ----- 0.334 1.196 0.286 RESID 20 (L): 2.553 0.054 ----- 1.158 ----- 0.859 RESID 21 (A): -2.833 -0.171 ----- 1.241 -0.274 0.863 RESID 22 (A): -3.235 0.232 ----- 0.764 0.086 0.113 RESID 23 (L): 0.744 0.059 ----- 1.169 ----- 0.378 RESID 24 (L): -0.440 0.068 ----- -0.337 ----- -0.382 RESID 25 (E): 1.150 -0.116 ----- 0.850 0.661 0.181 RESID 26 (V): -2.123 0.282 ----- -0.224 ----- 0.365 RESID 27 (S): -1.467 0.167 ----- -0.877 -1.055 0.160 RESID 28 (R): -10.107 -0.211 ----- 0.711 -0.040 -0.754 RESID 29 (Q): 0.236 0.169 ----- 0.642 0.636 -0.092 RESID 30 (T): 7.138 0.348 ----- 3.319 -1.079 0.294 RESID 31 (I): -3.731 0.018 ----- -1.736 -1.004 -1.021 RESID 32 (N): -0.150 -0.266 ----- 2.435 2.683 -0.413 RESID 33 (G): 15.196 ----- ----- ----- ----- 0.559 RESID 34 (I): -0.848 0.682 ----- 0.459 1.203 0.013 RESID 35 (E): 2.673 0.055 ----- 1.911 0.730 0.888 RESID 36 (K): -3.136 0.434 ----- -2.316 -0.785 0.770 RESID 37 (N): 0.144 0.132 ----- 2.653 -0.907 -0.140 RESID 38 (K): -6.985 0.173 ----- 2.726 -1.214 0.736 RESID 39 (Y): -2.667 0.362 ----- -1.454 ----- -0.375 RESID 40 (N): 1.014 ----- ----- ----- 0.979 0.562 RESID 41 (P): ----- -0.637 ----- 0.989 0.095 ----- RESID 42 (S): 10.140 0.188 ----- -0.699 ----- -0.220 RESID 43 (L): -3.838 -0.106 ----- 0.664 ----- 0.456 RESID 44 (Q): -3.999 -0.452 ----- 2.056 1.024 0.365 RESID 45 (L): -0.330 -0.218 ----- -2.068 ----- 0.161 RESID 46 (A): -2.155 -0.205 ----- 0.973 2.219 -0.232 RESID 47 (L): -2.753 0.284 ----- 0.162 ----- -0.317 RESID 48 (K): 1.126 -0.567 ----- 0.710 0.778 -0.206 RESID 49 (I): 0.140 -0.201 ----- 3.210 ----- 0.430 RESID 50 (A): -2.313 -0.010 ----- 1.263 0.481 -0.490 RESID 51 (Y): -3.274 0.265 ----- 0.026 ----- -0.874 RESID 52 (Y): 0.384 0.228 ----- 2.605 ----- 1.042 RESID 53 (L): -2.903 0.536 ----- -1.425 ----- 0.540 RESID 54 (N): 13.827 0.064 ----- 1.474 1.464 -0.478 RESID 55 (T): -3.050 0.159 ----- 0.864 6.168 -0.044 RESID 56 (P): ----- 0.064 ----- 1.464 0.318 ----- RESID 57 (L): ----- -0.082 ----- 2.544 ----- ----- RESID 58 (E): 5.147 0.678 ----- -0.163 ----- 0.695 RESID 59 (D): -0.885 0.171 ----- -0.048 0.113 0.388 RESID 60 (I): 5.169 ----- ----- ----- ----- 0.833 RESID 61 (F): -3.777 ----- ----- ----- ----- 0.167 RESID 62 (Q): -7.329 ----- ----- ----- ----- -0.124 RESID 63 (W): 5.310 ----- ----- ----- ----- 1.742 RESID 64 (Q): 8.256 -0.198 ----- -3.478 3.481 -0.561 RESID 65 (P): ----- 0.379 ----- -2.030 ----- ----- DATA CS_STAT_INFO N RMS: 4.672 ppm Count: 60 Average Difference: -0.110 +/- 4.710 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 55 Average Difference: -0.096 +/- 0.319 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: 1.667 ppm Count: 55 Average Difference: -0.596 +/- 1.571 ppm DATA CS_STAT_INFO CB RMS: 1.941 ppm Count: 39 Average Difference: -0.981 +/- 1.696 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 60 Average Difference: -0.248 +/- 0.585 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 120.015 3.187 RESID 2 (I): CB 40.032 40.032 37.543 2.489 RESID 2 (I): H 9.148 9.148 8.425 0.723 RESID 3 (I): N 108.681 108.681 115.371 -6.690 RESID 3 (I): HA 4.430 4.430 3.616 0.814 RESID 3 (I): CA 60.911 60.911 62.665 -1.754 RESID 3 (I): CB 39.555 39.555 35.956 3.599 RESID 3 (I): H 9.416 9.416 7.961 1.455 RESID 4 (N): N 123.966 123.966 115.271 8.695 RESID 4 (N): H 9.081 9.081 8.846 0.235 RESID 5 (N): N 120.745 120.745 114.548 6.197 RESID 5 (N): HA 5.429 5.429 4.446 0.983 RESID 5 (N): CA 52.356 52.356 52.992 -0.636 RESID 5 (N): CB 40.713 40.713 37.101 3.612 RESID 5 (N): H 9.369 9.369 8.372 0.997 RESID 6 (L): N 120.594 120.594 122.638 -2.044 RESID 6 (L): HA 3.766 3.766 3.801 -0.035 RESID 6 (L): CA 60.599 60.599 57.936 2.663 RESID 6 (L): H 8.538 8.538 7.696 0.842 RESID 7 (K): N 118.177 118.177 118.632 -0.455 RESID 7 (K): HA 3.908 3.908 4.021 -0.113 RESID 7 (K): CA 61.306 61.306 59.315 1.991 RESID 7 (K): CB 33.203 33.203 31.090 2.113 RESID 7 (K): H 8.940 8.940 7.521 1.419 RESID 8 (L): N 116.356 116.356 119.765 -3.409 RESID 8 (L): HA 4.172 4.172 4.078 0.094 RESID 8 (L): CA 58.290 58.290 56.753 1.537 RESID 8 (L): CB 42.928 42.928 40.815 2.113 RESID 8 (L): H 7.687 7.687 7.432 0.255 RESID 9 (I): N 119.134 119.134 118.688 0.446 RESID 9 (I): HA 3.813 3.813 3.522 0.291 RESID 9 (I): CA 63.858 63.858 65.754 -1.896 RESID 9 (I): CB 37.830 37.830 37.690 0.140 RESID 9 (I): H 8.225 8.225 7.399 0.826 RESID 10 (R): N 120.162 120.162 120.514 -0.352 RESID 10 (R): HA 3.879 3.879 3.957 -0.078 RESID 10 (R): CA 61.668 61.668 59.648 2.020 RESID 10 (R): CB 29.399 29.399 30.152 -0.753 RESID 10 (R): H 9.259 9.259 8.774 0.485 RESID 11 (E): N 115.878 115.878 117.916 -2.038 RESID 11 (E): HA 4.172 4.172 4.201 -0.029 RESID 11 (E): CA 60.286 60.286 58.489 1.797 RESID 11 (E): CB 29.814 29.814 28.879 0.935 RESID 11 (E): H 8.703 8.703 8.923 -0.220 RESID 12 (K): N 122.935 122.935 122.175 0.760 RESID 12 (K): HA 4.206 4.206 4.010 0.196 RESID 12 (K): CA 60.275 60.275 59.205 1.070 RESID 12 (K): CB 32.898 32.898 32.506 0.392 RESID 12 (K): H 8.256 8.256 7.986 0.270 RESID 13 (K): N 116.350 116.350 114.690 1.660 RESID 13 (K): HA 4.296 4.296 4.354 -0.058 RESID 13 (K): CA 55.931 55.931 55.637 0.294 RESID 13 (K): CB 32.449 32.449 32.553 -0.104 RESID 13 (K): H 7.813 7.813 7.510 0.303 RESID 14 (K): N 115.317 115.317 116.867 -1.550 RESID 14 (K): HA 3.963 3.963 3.983 -0.020 RESID 14 (K): CA 57.788 57.788 56.697 1.091 RESID 14 (K): CB 29.048 29.048 29.787 -0.739 RESID 14 (K): H 8.068 8.068 7.731 0.337 RESID 15 (I): N 118.373 118.373 121.465 -3.092 RESID 15 (I): HA 4.612 4.612 4.445 0.167 RESID 15 (I): CA 60.058 60.058 57.973 2.085 RESID 15 (I): CB 41.796 41.796 38.313 3.483 RESID 15 (I): H 7.573 7.573 8.620 -1.047 RESID 16 (S): N 125.057 125.057 124.297 0.760 RESID 16 (S): HA 4.566 4.566 4.616 -0.050 RESID 16 (S): CA 57.781 57.781 58.388 -0.607 RESID 16 (S): H 9.457 9.457 9.831 -0.374 RESID 17 (Q): N 120.197 120.197 124.706 -4.509 RESID 17 (Q): HA 3.778 3.778 4.066 -0.288 RESID 17 (Q): CA 62.662 62.662 59.681 2.981 RESID 17 (Q): CB 29.661 29.661 28.165 1.496 RESID 17 (Q): H 9.544 9.544 9.013 0.531 RESID 18 (S): N 112.998 112.998 115.075 -2.077 RESID 18 (S): H 8.985 8.985 8.761 0.224 RESID 19 (E): N 124.112 124.112 121.695 2.417 RESID 19 (E): HA 4.106 4.106 4.133 -0.027 RESID 19 (E): CA 59.513 59.513 58.784 0.729 RESID 19 (E): CB 30.439 30.439 29.000 1.439 RESID 19 (E): H 8.349 8.349 8.358 -0.009 RESID 20 (L): N 119.955 119.955 122.087 -2.132 RESID 20 (L): HA 4.126 4.126 3.958 0.168 RESID 20 (L): CA 58.392 58.392 57.971 0.421 RESID 20 (L): H 8.321 8.321 8.323 -0.002 RESID 21 (A): N 119.830 119.830 120.892 -1.062 RESID 21 (A): HA 3.709 3.709 3.862 -0.153 RESID 21 (A): CA 56.272 56.272 55.015 1.257 RESID 21 (A): CB 17.735 17.735 17.945 -0.210 RESID 21 (A): H 8.595 8.595 8.719 -0.124 RESID 22 (A): N 117.258 117.258 121.630 -4.372 RESID 22 (A): HA 4.263 4.263 4.025 0.238 RESID 22 (A): CA 55.509 55.509 54.675 0.834 RESID 22 (A): CB 18.530 18.530 18.219 0.311 RESID 22 (A): H 7.818 7.818 7.702 0.116 RESID 23 (L): N 118.586 118.586 117.989 0.597 RESID 23 (L): HA 3.960 3.960 3.605 0.355 RESID 23 (L): CA 58.000 58.000 56.910 1.090 RESID 23 (L): H 7.537 7.537 7.603 -0.066 RESID 24 (L): N 114.488 114.488 114.334 0.154 RESID 24 (L): HA 4.263 4.263 3.978 0.285 RESID 24 (L): CA 55.694 55.694 56.026 -0.332 RESID 24 (L): H 7.448 7.448 7.949 -0.500 RESID 25 (E): N 114.895 114.895 113.735 1.160 RESID 25 (E): HA 3.965 3.965 3.990 -0.025 RESID 25 (E): CA 58.048 58.048 57.183 0.865 RESID 25 (E): CB 27.893 27.893 27.514 0.379 RESID 25 (E): H 8.028 8.028 8.072 -0.044 RESID 26 (V): N 109.697 109.697 111.185 -1.488 RESID 26 (V): HA 4.873 4.873 4.453 0.420 RESID 26 (V): CA 59.181 59.181 59.311 -0.130 RESID 26 (V): H 7.990 7.990 7.694 0.296 RESID 27 (S): N 114.369 114.369 116.092 -1.723 RESID 27 (S): HA 4.643 4.643 4.531 0.112 RESID 27 (S): CA 57.345 57.345 58.998 -1.653 RESID 27 (S): CB 63.110 63.110 63.938 -0.828 RESID 27 (S): H 8.633 8.633 8.524 0.109 RESID 28 (R): N 115.276 115.276 127.238 -11.962 RESID 28 (R): HA 3.728 3.728 3.909 -0.181 RESID 28 (R): CA 60.758 60.758 60.258 0.500 RESID 28 (R): CB 29.950 29.950 30.030 -0.080 RESID 28 (R): H 8.236 8.236 8.999 -0.763 RESID 29 (Q): N 117.309 117.309 115.215 2.094 RESID 29 (Q): HA 4.153 4.153 4.050 0.103 RESID 29 (Q): CA 60.013 60.013 58.849 1.164 RESID 29 (Q): CB 28.468 28.468 27.795 0.673 RESID 29 (Q): H 8.835 8.835 8.843 -0.008 RESID 30 (T): N 119.984 119.984 114.761 5.223 RESID 30 (T): HA 4.418 4.418 4.090 0.328 RESID 30 (T): CA 68.600 68.600 65.233 3.367 RESID 30 (T): CB 67.556 67.556 68.598 -1.042 RESID 30 (T): H 8.136 8.136 7.443 0.693 RESID 31 (I): N 118.828 118.828 122.565 -3.737 RESID 31 (I): HA 3.785 3.785 3.734 0.051 RESID 31 (I): CA 61.929 61.929 63.417 -1.488 RESID 31 (I): CB 35.977 35.977 36.682 -0.705 RESID 31 (I): H 7.162 7.162 7.736 -0.574 RESID 32 (N): N 118.028 118.028 118.156 -0.128 RESID 32 (N): HA 4.330 4.330 4.623 -0.293 RESID 32 (N): CA 58.195 58.195 55.917 2.278 RESID 32 (N): CB 40.145 40.145 38.095 2.050 RESID 32 (N): H 8.668 8.668 8.767 -0.099 RESID 33 (G): N 124.941 124.941 108.457 16.484 RESID 33 (G): H 8.656 8.656 7.552 1.104 RESID 34 (I): N 122.198 122.198 122.619 -0.421 RESID 34 (I): HA 4.284 4.284 3.819 0.465 RESID 34 (I): CA 65.540 65.540 64.387 1.153 RESID 34 (I): CB 39.186 39.186 38.027 1.159 RESID 34 (I): H 8.205 8.205 7.901 0.304 RESID 35 (E): N 120.651 120.651 117.813 2.838 RESID 35 (E): HA 4.213 4.213 4.222 -0.009 RESID 35 (E): CA 60.592 60.592 58.735 1.857 RESID 35 (E): CB 29.752 29.752 29.583 0.169 RESID 35 (E): H 8.592 8.592 7.890 0.702 RESID 36 (K): N 115.995 115.995 118.672 -2.677 RESID 36 (K): HA 4.502 4.502 4.015 0.487 RESID 36 (K): CA 56.284 56.284 58.999 -2.715 RESID 36 (K): CB 32.839 32.839 32.858 -0.019 RESID 36 (K): H 8.111 8.111 7.826 0.285 RESID 37 (N): N 114.563 114.563 109.845 4.718 RESID 37 (N): HA 4.748 4.748 4.628 0.120 RESID 37 (N): CA 55.688 55.688 53.569 2.119 RESID 37 (N): CB 37.804 37.804 39.739 -1.935 RESID 37 (N): H 8.223 8.223 8.292 -0.069 RESID 38 (K): N 115.051 115.051 122.535 -7.484 RESID 38 (K): HA 4.421 4.421 3.791 0.630 RESID 38 (K): CA 56.996 56.996 56.778 0.218 RESID 38 (K): CB 34.136 34.136 32.776 1.359 RESID 38 (K): H 8.734 8.734 8.160 0.574 RESID 39 (Y): N 116.976 116.976 121.037 -4.061 RESID 39 (Y): HA 4.609 4.609 4.265 0.344 RESID 39 (Y): CA 56.377 56.377 57.708 -1.331 RESID 39 (Y): H 7.089 7.089 7.577 -0.488 RESID 40 (N): N 123.607 123.607 118.578 5.029 RESID 40 (N): CB 39.376 39.376 38.493 0.883 RESID 40 (N): H 8.862 8.862 8.408 0.454 RESID 41 (P): HA 3.789 3.789 4.418 -0.629 RESID 41 (P): CA 63.470 63.470 62.323 1.147 RESID 41 (P): CB 32.461 32.461 32.435 0.026 RESID 42 (S): N 125.650 125.650 114.546 11.104 RESID 42 (S): HA 4.556 4.556 4.166 0.390 RESID 42 (S): CA 58.198 58.198 57.855 0.344 RESID 42 (S): H 8.056 8.056 8.086 -0.030 RESID 43 (L): N 120.689 120.689 124.547 -3.858 RESID 43 (L): HA 3.913 3.913 4.010 -0.097 RESID 43 (L): CA 59.245 59.245 58.386 0.858 RESID 43 (L): H 9.296 9.296 8.743 0.553 RESID 44 (Q): N 115.960 115.960 119.224 -3.264 RESID 44 (Q): HA 3.697 3.697 4.124 -0.427 RESID 44 (Q): CA 60.872 60.872 59.249 1.623 RESID 44 (Q): CB 29.150 29.150 28.325 0.825 RESID 44 (Q): H 8.915 8.915 8.604 0.311 RESID 45 (L): N 119.431 119.431 120.223 -0.792 RESID 45 (L): HA 3.892 3.892 4.078 -0.186 RESID 45 (L): CA 55.524 55.524 57.839 -2.315 RESID 45 (L): H 8.093 8.093 8.044 0.049 RESID 46 (A): N 120.497 120.497 122.605 -2.108 RESID 46 (A): HA 4.034 4.034 4.007 0.027 RESID 46 (A): CA 56.501 56.501 55.428 1.073 RESID 46 (A): CB 20.653 20.653 18.192 2.461 RESID 46 (A): H 8.512 8.512 8.756 -0.244 RESID 47 (L): N 116.461 116.461 118.945 -2.484 RESID 47 (L): HA 4.214 4.214 3.897 0.317 RESID 47 (L): CA 58.401 58.401 58.199 0.202 RESID 47 (L): H 8.675 8.675 8.895 -0.220 RESID 48 (K): N 120.970 120.970 120.227 0.743 RESID 48 (K): HA 3.580 3.580 4.151 -0.571 RESID 48 (K): CA 60.727 60.727 60.097 0.630 RESID 48 (K): CB 33.168 33.168 32.486 0.682 RESID 48 (K): H 8.053 8.053 8.437 -0.384 RESID 49 (I): N 120.407 120.407 120.773 -0.366 RESID 49 (I): HA 3.598 3.598 3.782 -0.184 RESID 49 (I): CA 68.102 68.102 65.778 2.324 RESID 49 (I): H 8.783 8.783 8.594 0.189 RESID 50 (A): N 120.445 120.445 123.418 -2.973 RESID 50 (A): HA 4.070 4.070 4.066 0.004 RESID 50 (A): CA 56.400 56.400 55.398 1.002 RESID 50 (A): CB 18.905 18.905 18.147 0.758 RESID 50 (A): H 8.182 8.182 8.767 -0.585 RESID 51 (Y): N 117.070 117.070 120.386 -3.316 RESID 51 (Y): HA 4.353 4.353 4.041 0.312 RESID 51 (Y): CA 62.353 62.353 61.934 0.419 RESID 51 (Y): H 8.170 8.170 8.459 -0.289 RESID 52 (Y): N 118.548 118.548 116.362 2.186 RESID 52 (Y): HA 4.304 4.304 3.997 0.307 RESID 52 (Y): CA 63.808 63.808 61.509 2.299 RESID 52 (Y): H 9.079 9.079 8.422 0.657 RESID 53 (L): N 115.427 115.427 117.625 -2.198 RESID 53 (L): HA 4.536 4.536 4.124 0.412 RESID 53 (L): CA 55.044 55.044 55.862 -0.818 RESID 53 (L): H 8.417 8.417 8.646 -0.229 RESID 54 (N): N 122.105 122.105 115.624 6.481 RESID 54 (N): HA 4.449 4.449 4.339 0.110 RESID 54 (N): CA 54.691 54.691 54.121 0.570 RESID 54 (N): CB 38.631 38.631 37.022 1.609 RESID 54 (N): H 8.090 8.090 8.442 -0.352 RESID 55 (T): N 114.929 114.929 114.717 0.212 RESID 55 (T): HA 4.933 4.933 4.577 0.356 RESID 55 (T): CA 60.962 60.962 59.999 0.963 RESID 55 (T): CB 75.743 75.743 71.437 4.306 RESID 55 (T): H 8.255 8.255 8.218 0.037 RESID 56 (P): HA 4.596 4.596 4.473 0.123 RESID 56 (P): CA 63.604 63.604 62.549 1.055 RESID 56 (P): CB 32.919 32.919 32.347 0.572 RESID 57 (L): HA 4.070 4.070 4.160 -0.090 RESID 57 (L): CA 60.622 60.622 58.639 1.983 RESID 58 (E): N 123.143 123.143 116.733 6.410 RESID 58 (E): HA 4.874 4.874 4.396 0.478 RESID 58 (E): CA 59.499 59.499 59.119 0.380 RESID 58 (E): H 9.365 9.365 8.626 0.739 RESID 59 (D): N 117.681 117.681 117.919 -0.238 RESID 59 (D): HA 4.623 4.623 4.526 0.097 RESID 59 (D): CA 56.462 56.462 56.512 -0.050 RESID 59 (D): CB 40.891 40.891 41.015 -0.124 RESID 59 (D): H 8.014 8.014 7.525 0.489 RESID 60 (I): N 119.519 119.519 112.731 6.788 RESID 60 (I): H 8.209 8.209 7.436 0.773 RESID 61 (F): N 115.960 115.960 118.154 -2.194 RESID 61 (F): H 8.532 8.532 8.250 0.282 RESID 62 (Q): N 116.724 116.724 120.436 -3.712 RESID 62 (Q): H 8.752 8.752 8.516 0.236 RESID 63 (W): N 125.611 125.611 123.133 2.478 RESID 63 (W): H 9.476 9.476 9.070 0.406 RESID 64 (Q): N 127.087 127.087 113.800 13.287 RESID 64 (Q): HA 4.179 4.179 4.213 -0.034 RESID 64 (Q): CA 52.402 52.402 57.080 -4.678 RESID 64 (Q): CB 31.573 31.573 26.861 4.712 RESID 64 (Q): H 7.989 7.989 8.298 -0.309 RESID 65 (P): HA 4.682 4.682 4.486 0.196 RESID 65 (P): CA 62.514 62.514 63.075 -0.562 N HA C CA CB H RESID 3 (I): -6.690 0.814 ----- -1.754 3.599 1.455 RESID 4 (N): 8.695 ----- ----- ----- ----- 0.235 RESID 5 (N): 6.197 0.983 ----- -0.636 3.612 0.997 RESID 6 (L): -2.044 -0.035 ----- 2.663 ----- 0.842 RESID 7 (K): -0.455 -0.113 ----- 1.991 2.113 1.419 RESID 8 (L): -3.409 0.094 ----- 1.537 2.113 0.255 RESID 9 (I): 0.446 0.291 ----- -1.896 0.140 0.826 RESID 10 (R): -0.352 -0.078 ----- 2.020 -0.753 0.485 RESID 11 (E): -2.038 -0.029 ----- 1.797 0.935 -0.220 RESID 12 (K): 0.760 0.196 ----- 1.070 0.392 0.270 RESID 13 (K): 1.660 -0.058 ----- 0.294 -0.104 0.303 RESID 14 (K): -1.550 -0.020 ----- 1.091 -0.739 0.337 RESID 15 (I): -3.092 0.167 ----- 2.085 3.483 -1.047 RESID 16 (S): 0.760 -0.050 ----- -0.607 ----- -0.374 RESID 17 (Q): -4.509 -0.288 ----- 2.981 1.496 0.531 RESID 18 (S): -2.077 ----- ----- ----- ----- 0.224 RESID 19 (E): 2.417 -0.027 ----- 0.729 1.439 -0.009 RESID 20 (L): -2.132 0.168 ----- 0.421 ----- -0.002 RESID 21 (A): -1.062 -0.153 ----- 1.257 -0.210 -0.124 RESID 22 (A): -4.372 0.238 ----- 0.834 0.311 0.116 RESID 23 (L): 0.597 0.355 ----- 1.090 ----- -0.066 RESID 24 (L): 0.154 0.285 ----- -0.332 ----- -0.500 RESID 25 (E): 1.160 -0.025 ----- 0.865 0.379 -0.044 RESID 26 (V): -1.488 0.420 ----- -0.130 ----- 0.296 RESID 27 (S): -1.723 0.112 ----- -1.653 -0.828 0.109 RESID 28 (R): -11.962 -0.181 ----- 0.500 -0.080 -0.763 RESID 29 (Q): 2.094 0.103 ----- 1.164 0.673 -0.008 RESID 30 (T): 5.223 0.328 ----- 3.367 -1.042 0.693 RESID 31 (I): -3.737 0.051 ----- -1.488 -0.705 -0.574 RESID 32 (N): -0.128 -0.293 ----- 2.278 2.050 -0.099 RESID 33 (G): 16.484 ----- ----- ----- ----- 1.104 RESID 34 (I): -0.421 0.465 ----- 1.153 1.159 0.304 RESID 35 (E): 2.838 -0.009 ----- 1.857 0.169 0.702 RESID 36 (K): -2.677 0.487 ----- -2.715 -0.019 0.285 RESID 37 (N): 4.718 0.120 ----- 2.119 -1.935 -0.069 RESID 38 (K): -7.484 0.630 ----- 0.218 1.359 0.574 RESID 39 (Y): -4.061 0.344 ----- -1.331 ----- -0.488 RESID 40 (N): 5.029 ----- ----- ----- 0.883 0.454 RESID 41 (P): ----- -0.629 ----- 1.147 0.026 ----- RESID 42 (S): 11.104 0.390 ----- 0.344 ----- -0.030 RESID 43 (L): -3.858 -0.097 ----- 0.858 ----- 0.553 RESID 44 (Q): -3.264 -0.427 ----- 1.623 0.825 0.311 RESID 45 (L): -0.792 -0.186 ----- -2.315 ----- 0.049 RESID 46 (A): -2.108 0.027 ----- 1.073 2.461 -0.244 RESID 47 (L): -2.484 0.317 ----- 0.202 ----- -0.220 RESID 48 (K): 0.743 -0.571 ----- 0.630 0.682 -0.384 RESID 49 (I): -0.366 -0.184 ----- 2.324 ----- 0.189 RESID 50 (A): -2.973 0.004 ----- 1.002 0.758 -0.585 RESID 51 (Y): -3.316 0.312 ----- 0.419 ----- -0.289 RESID 52 (Y): 2.186 0.307 ----- 2.299 ----- 0.657 RESID 53 (L): -2.198 0.412 ----- -0.818 ----- -0.229 RESID 54 (N): 6.481 0.110 ----- 0.570 1.609 -0.352 RESID 55 (T): 0.212 0.356 ----- 0.963 4.306 0.037 RESID 56 (P): ----- 0.123 ----- 1.055 0.572 ----- RESID 57 (L): ----- -0.090 ----- 1.983 ----- ----- RESID 58 (E): 6.410 0.478 ----- 0.380 ----- 0.739 RESID 59 (D): -0.238 0.097 ----- -0.050 -0.124 0.489 RESID 60 (I): 6.788 ----- ----- ----- ----- 0.773 RESID 61 (F): -2.194 ----- ----- ----- ----- 0.282 RESID 62 (Q): -3.712 ----- ----- ----- ----- 0.236 RESID 63 (W): 2.478 ----- ----- ----- ----- 0.406 RESID 64 (Q): 13.287 -0.034 ----- -4.678 4.712 -0.309 RESID 65 (P): ----- 0.196 ----- -0.562 ----- ----- DATA CS_STAT_INFO N RMS: 4.803 ppm Count: 60 Average Difference: -0.286 +/- 4.835 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 55 Average Difference: -0.113 +/- 0.303 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: 1.614 ppm Count: 55 Average Difference: -0.569 +/- 1.525 ppm DATA CS_STAT_INFO CB RMS: 1.799 ppm Count: 39 Average Difference: -0.980 +/- 1.528 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 60 Average Difference: -0.187 +/- 0.507 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 118.604 4.598 RESID 2 (I): CB 40.032 40.032 40.378 -0.346 RESID 2 (I): H 9.148 9.148 8.699 0.449 RESID 3 (I): N 108.681 108.681 115.294 -6.613 RESID 3 (I): HA 4.430 4.430 3.638 0.792 RESID 3 (I): CA 60.911 60.911 63.728 -2.817 RESID 3 (I): CB 39.555 39.555 36.167 3.388 RESID 3 (I): H 9.416 9.416 8.365 1.051 RESID 4 (N): N 123.966 123.966 115.208 8.758 RESID 4 (N): H 9.081 9.081 8.886 0.195 RESID 5 (N): N 120.745 120.745 115.274 5.471 RESID 5 (N): HA 5.429 5.429 4.657 0.772 RESID 5 (N): CA 52.356 52.356 52.111 0.245 RESID 5 (N): CB 40.713 40.713 36.823 3.890 RESID 5 (N): H 9.369 9.369 8.001 1.368 RESID 6 (L): N 120.594 120.594 123.510 -2.916 RESID 6 (L): HA 3.766 3.766 4.112 -0.346 RESID 6 (L): CA 60.599 60.599 57.309 3.290 RESID 6 (L): H 8.538 8.538 7.783 0.755 RESID 7 (K): N 118.177 118.177 118.151 0.026 RESID 7 (K): HA 3.908 3.908 4.032 -0.124 RESID 7 (K): CA 61.306 61.306 59.175 2.131 RESID 7 (K): CB 33.203 33.203 31.312 1.891 RESID 7 (K): H 8.940 8.940 8.126 0.814 RESID 8 (L): N 116.356 116.356 119.835 -3.479 RESID 8 (L): HA 4.172 4.172 4.002 0.170 RESID 8 (L): CA 58.290 58.290 57.953 0.337 RESID 8 (L): CB 42.928 42.928 41.319 1.609 RESID 8 (L): H 7.687 7.687 7.872 -0.185 RESID 9 (I): N 119.134 119.134 117.158 1.976 RESID 9 (I): HA 3.813 3.813 3.601 0.212 RESID 9 (I): CA 63.858 63.858 65.251 -1.393 RESID 9 (I): CB 37.830 37.830 37.313 0.517 RESID 9 (I): H 8.225 8.225 7.224 1.001 RESID 10 (R): N 120.162 120.162 121.373 -1.211 RESID 10 (R): HA 3.879 3.879 3.894 -0.015 RESID 10 (R): CA 61.668 61.668 59.630 2.038 RESID 10 (R): CB 29.399 29.399 30.066 -0.667 RESID 10 (R): H 9.259 9.259 7.855 1.404 RESID 11 (E): N 115.878 115.878 118.928 -3.050 RESID 11 (E): HA 4.172 4.172 4.140 0.032 RESID 11 (E): CA 60.286 60.286 58.791 1.495 RESID 11 (E): CB 29.814 29.814 28.951 0.863 RESID 11 (E): H 8.703 8.703 9.030 -0.327 RESID 12 (K): N 122.935 122.935 122.558 0.377 RESID 12 (K): HA 4.206 4.206 4.083 0.123 RESID 12 (K): CA 60.275 60.275 58.840 1.435 RESID 12 (K): CB 32.898 32.898 32.691 0.207 RESID 12 (K): H 8.256 8.256 7.990 0.266 RESID 13 (K): N 116.350 116.350 116.122 0.228 RESID 13 (K): HA 4.296 4.296 4.459 -0.163 RESID 13 (K): CA 55.931 55.931 55.378 0.553 RESID 13 (K): CB 32.449 32.449 31.849 0.600 RESID 13 (K): H 7.813 7.813 7.802 0.011 RESID 14 (K): N 115.317 115.317 114.627 0.690 RESID 14 (K): HA 3.963 3.963 3.944 0.019 RESID 14 (K): CA 57.788 57.788 56.867 0.921 RESID 14 (K): CB 29.048 29.048 29.487 -0.439 RESID 14 (K): H 8.068 8.068 7.768 0.300 RESID 15 (I): N 118.373 118.373 119.868 -1.495 RESID 15 (I): HA 4.612 4.612 4.230 0.382 RESID 15 (I): CA 60.058 60.058 58.623 1.435 RESID 15 (I): CB 41.796 41.796 37.667 4.129 RESID 15 (I): H 7.573 7.573 8.543 -0.970 RESID 16 (S): N 125.057 125.057 121.752 3.305 RESID 16 (S): HA 4.566 4.566 4.507 0.059 RESID 16 (S): CA 57.781 57.781 58.188 -0.407 RESID 16 (S): H 9.457 9.457 8.599 0.858 RESID 17 (Q): N 120.197 120.197 125.113 -4.916 RESID 17 (Q): HA 3.778 3.778 4.006 -0.228 RESID 17 (Q): CA 62.662 62.662 59.727 2.935 RESID 17 (Q): CB 29.661 29.661 28.254 1.407 RESID 17 (Q): H 9.544 9.544 9.079 0.465 RESID 18 (S): N 112.998 112.998 116.540 -3.542 RESID 18 (S): H 8.985 8.985 8.517 0.468 RESID 19 (E): N 124.112 124.112 121.784 2.328 RESID 19 (E): HA 4.106 4.106 4.039 0.067 RESID 19 (E): CA 59.513 59.513 58.870 0.643 RESID 19 (E): CB 30.439 30.439 29.449 0.990 RESID 19 (E): H 8.349 8.349 8.714 -0.365 RESID 20 (L): N 119.955 119.955 122.243 -2.288 RESID 20 (L): HA 4.126 4.126 3.908 0.218 RESID 20 (L): CA 58.392 58.392 58.459 -0.067 RESID 20 (L): H 8.321 8.321 8.305 0.016 RESID 21 (A): N 119.830 119.830 120.687 -0.857 RESID 21 (A): HA 3.709 3.709 3.935 -0.226 RESID 21 (A): CA 56.272 56.272 55.066 1.206 RESID 21 (A): CB 17.735 17.735 18.067 -0.332 RESID 21 (A): H 8.595 8.595 8.686 -0.091 RESID 22 (A): N 117.258 117.258 121.414 -4.156 RESID 22 (A): HA 4.263 4.263 3.989 0.274 RESID 22 (A): CA 55.509 55.509 54.800 0.709 RESID 22 (A): CB 18.530 18.530 18.476 0.054 RESID 22 (A): H 7.818 7.818 7.627 0.191 RESID 23 (L): N 118.586 118.586 118.175 0.411 RESID 23 (L): HA 3.960 3.960 3.709 0.251 RESID 23 (L): CA 58.000 58.000 57.136 0.864 RESID 23 (L): H 7.537 7.537 7.728 -0.191 RESID 24 (L): N 114.488 114.488 114.348 0.140 RESID 24 (L): HA 4.263 4.263 4.318 -0.055 RESID 24 (L): CA 55.694 55.694 56.101 -0.407 RESID 24 (L): H 7.448 7.448 7.800 -0.352 RESID 25 (E): N 114.895 114.895 112.084 2.811 RESID 25 (E): HA 3.965 3.965 4.024 -0.059 RESID 25 (E): CA 58.048 58.048 57.180 0.868 RESID 25 (E): CB 27.893 27.893 27.984 -0.091 RESID 25 (E): H 8.028 8.028 7.766 0.262 RESID 26 (V): N 109.697 109.697 114.506 -4.809 RESID 26 (V): HA 4.873 4.873 4.477 0.396 RESID 26 (V): CA 59.181 59.181 59.389 -0.208 RESID 26 (V): H 7.990 7.990 7.622 0.368 RESID 27 (S): N 114.369 114.369 116.054 -1.685 RESID 27 (S): HA 4.643 4.643 4.502 0.141 RESID 27 (S): CA 57.345 57.345 58.326 -0.981 RESID 27 (S): CB 63.110 63.110 64.516 -1.406 RESID 27 (S): H 8.633 8.633 8.513 0.120 RESID 28 (R): N 115.276 115.276 126.286 -11.010 RESID 28 (R): HA 3.728 3.728 3.907 -0.179 RESID 28 (R): CA 60.758 60.758 60.364 0.394 RESID 28 (R): CB 29.950 29.950 30.103 -0.153 RESID 28 (R): H 8.236 8.236 9.074 -0.838 RESID 29 (Q): N 117.309 117.309 116.827 0.482 RESID 29 (Q): HA 4.153 4.153 4.134 0.019 RESID 29 (Q): CA 60.013 60.013 59.036 0.977 RESID 29 (Q): CB 28.468 28.468 27.220 1.248 RESID 29 (Q): H 8.835 8.835 8.830 0.005 RESID 30 (T): N 119.984 119.984 116.747 3.237 RESID 30 (T): HA 4.418 4.418 4.086 0.332 RESID 30 (T): CA 68.600 68.600 66.101 2.499 RESID 30 (T): CB 67.556 67.556 68.526 -0.970 RESID 30 (T): H 8.136 8.136 7.278 0.858 RESID 31 (I): N 118.828 118.828 121.785 -2.957 RESID 31 (I): HA 3.785 3.785 3.775 0.010 RESID 31 (I): CA 61.929 61.929 63.822 -1.893 RESID 31 (I): CB 35.977 35.977 36.807 -0.830 RESID 31 (I): H 7.162 7.162 8.017 -0.855 RESID 32 (N): N 118.028 118.028 118.260 -0.232 RESID 32 (N): HA 4.330 4.330 4.582 -0.252 RESID 32 (N): CA 58.195 58.195 55.955 2.240 RESID 32 (N): CB 40.145 40.145 37.458 2.687 RESID 32 (N): H 8.668 8.668 8.948 -0.280 RESID 33 (G): N 124.941 124.941 109.352 15.589 RESID 33 (G): H 8.656 8.656 7.855 0.801 RESID 34 (I): N 122.198 122.198 123.165 -0.967 RESID 34 (I): HA 4.284 4.284 3.612 0.672 RESID 34 (I): CA 65.540 65.540 65.072 0.468 RESID 34 (I): CB 39.186 39.186 37.989 1.198 RESID 34 (I): H 8.205 8.205 8.187 0.018 RESID 35 (E): N 120.651 120.651 118.197 2.454 RESID 35 (E): HA 4.213 4.213 4.366 -0.153 RESID 35 (E): CA 60.592 60.592 58.178 2.414 RESID 35 (E): CB 29.752 29.752 29.401 0.352 RESID 35 (E): H 8.592 8.592 7.919 0.673 RESID 36 (K): N 115.995 115.995 119.213 -3.218 RESID 36 (K): HA 4.502 4.502 4.179 0.323 RESID 36 (K): CA 56.284 56.284 57.087 -0.803 RESID 36 (K): CB 32.839 32.839 33.309 -0.470 RESID 36 (K): H 8.111 8.111 7.581 0.530 RESID 37 (N): N 114.563 114.563 114.440 0.123 RESID 37 (N): HA 4.748 4.748 4.597 0.151 RESID 37 (N): CA 55.688 55.688 53.187 2.501 RESID 37 (N): CB 37.804 37.804 38.468 -0.664 RESID 37 (N): H 8.223 8.223 8.530 -0.307 RESID 38 (K): N 115.051 115.051 121.816 -6.765 RESID 38 (K): HA 4.421 4.421 4.263 0.158 RESID 38 (K): CA 56.996 56.996 54.381 2.615 RESID 38 (K): CB 34.136 34.136 35.362 -1.226 RESID 38 (K): H 8.734 8.734 7.859 0.875 RESID 39 (Y): N 116.976 116.976 119.177 -2.201 RESID 39 (Y): HA 4.609 4.609 4.372 0.237 RESID 39 (Y): CA 56.377 56.377 57.181 -0.804 RESID 39 (Y): H 7.089 7.089 7.262 -0.173 RESID 40 (N): N 123.607 123.607 120.587 3.020 RESID 40 (N): CB 39.376 39.376 39.029 0.347 RESID 40 (N): H 8.862 8.862 8.386 0.476 RESID 41 (P): HA 3.789 3.789 4.519 -0.730 RESID 41 (P): CA 63.470 63.470 62.557 0.913 RESID 41 (P): CB 32.461 32.461 32.611 -0.150 RESID 42 (S): N 125.650 125.650 115.304 10.346 RESID 42 (S): HA 4.556 4.556 4.184 0.372 RESID 42 (S): CA 58.198 58.198 58.259 -0.061 RESID 42 (S): H 8.056 8.056 8.171 -0.115 RESID 43 (L): N 120.689 120.689 124.430 -3.741 RESID 43 (L): HA 3.913 3.913 4.044 -0.131 RESID 43 (L): CA 59.245 59.245 58.513 0.732 RESID 43 (L): H 9.296 9.296 8.741 0.555 RESID 44 (Q): N 115.960 115.960 119.117 -3.157 RESID 44 (Q): HA 3.697 3.697 4.105 -0.408 RESID 44 (Q): CA 60.872 60.872 59.202 1.670 RESID 44 (Q): CB 29.150 29.150 28.319 0.831 RESID 44 (Q): H 8.915 8.915 8.601 0.314 RESID 45 (L): N 119.431 119.431 120.239 -0.808 RESID 45 (L): HA 3.892 3.892 4.122 -0.230 RESID 45 (L): CA 55.524 55.524 57.846 -2.321 RESID 45 (L): H 8.093 8.093 8.030 0.063 RESID 46 (A): N 120.497 120.497 122.483 -1.986 RESID 46 (A): HA 4.034 4.034 4.203 -0.169 RESID 46 (A): CA 56.501 56.501 55.463 1.038 RESID 46 (A): CB 20.653 20.653 18.329 2.324 RESID 46 (A): H 8.512 8.512 8.771 -0.259 RESID 47 (L): N 116.461 116.461 118.882 -2.421 RESID 47 (L): HA 4.214 4.214 3.875 0.339 RESID 47 (L): CA 58.401 58.401 58.220 0.181 RESID 47 (L): H 8.675 8.675 8.852 -0.177 RESID 48 (K): N 120.970 120.970 120.161 0.809 RESID 48 (K): HA 3.580 3.580 3.791 -0.211 RESID 48 (K): CA 60.727 60.727 59.849 0.878 RESID 48 (K): CB 33.168 33.168 32.320 0.848 RESID 48 (K): H 8.053 8.053 8.153 -0.100 RESID 49 (I): N 120.407 120.407 120.523 -0.116 RESID 49 (I): HA 3.598 3.598 3.776 -0.178 RESID 49 (I): CA 68.102 68.102 65.638 2.464 RESID 49 (I): H 8.783 8.783 8.448 0.335 RESID 50 (A): N 120.445 120.445 123.364 -2.919 RESID 50 (A): HA 4.070 4.070 4.041 0.029 RESID 50 (A): CA 56.400 56.400 55.266 1.134 RESID 50 (A): CB 18.905 18.905 18.147 0.758 RESID 50 (A): H 8.182 8.182 8.561 -0.379 RESID 51 (Y): N 117.070 117.070 120.217 -3.147 RESID 51 (Y): HA 4.353 4.353 4.012 0.341 RESID 51 (Y): CA 62.353 62.353 62.230 0.123 RESID 51 (Y): H 8.170 8.170 8.596 -0.426 RESID 52 (Y): N 118.548 118.548 116.044 2.504 RESID 52 (Y): HA 4.304 4.304 4.154 0.150 RESID 52 (Y): CA 63.808 63.808 60.568 3.240 RESID 52 (Y): H 9.079 9.079 8.396 0.683 RESID 53 (L): N 115.427 115.427 118.256 -2.829 RESID 53 (L): HA 4.536 4.536 4.131 0.405 RESID 53 (L): CA 55.044 55.044 56.151 -1.107 RESID 53 (L): H 8.417 8.417 8.593 -0.176 RESID 54 (N): N 122.105 122.105 115.475 6.630 RESID 54 (N): HA 4.449 4.449 4.360 0.089 RESID 54 (N): CA 54.691 54.691 53.811 0.880 RESID 54 (N): CB 38.631 38.631 36.970 1.661 RESID 54 (N): H 8.090 8.090 8.195 -0.105 RESID 55 (T): N 114.929 114.929 113.047 1.882 RESID 55 (T): HA 4.933 4.933 4.767 0.166 RESID 55 (T): CA 60.962 60.962 59.849 1.113 RESID 55 (T): CB 75.743 75.743 71.453 4.290 RESID 55 (T): H 8.255 8.255 8.253 0.002 RESID 56 (P): HA 4.596 4.596 4.602 -0.006 RESID 56 (P): CA 63.604 63.604 62.543 1.061 RESID 56 (P): CB 32.919 32.919 32.566 0.353 RESID 57 (L): HA 4.070 4.070 4.077 -0.007 RESID 57 (L): CA 60.622 60.622 58.155 2.467 RESID 58 (E): N 123.143 123.143 116.752 6.391 RESID 58 (E): HA 4.874 4.874 3.617 1.257 RESID 58 (E): CA 59.499 59.499 58.418 1.081 RESID 58 (E): H 9.365 9.365 8.551 0.814 RESID 59 (D): N 117.681 117.681 117.373 0.308 RESID 59 (D): HA 4.623 4.623 4.342 0.281 RESID 59 (D): CA 56.462 56.462 56.356 0.106 RESID 59 (D): CB 40.891 40.891 40.991 -0.100 RESID 59 (D): H 8.014 8.014 7.783 0.231 RESID 60 (I): N 119.519 119.519 111.176 8.343 RESID 60 (I): H 8.209 8.209 6.965 1.244 RESID 61 (F): N 115.960 115.960 119.125 -3.165 RESID 61 (F): H 8.532 8.532 8.383 0.149 RESID 62 (Q): N 116.724 116.724 121.751 -5.027 RESID 62 (Q): H 8.752 8.752 8.531 0.221 RESID 63 (W): N 125.611 125.611 119.977 5.634 RESID 63 (W): H 9.476 9.476 8.069 1.407 RESID 64 (Q): N 127.087 127.087 124.995 2.092 RESID 64 (Q): HA 4.179 4.179 4.437 -0.258 RESID 64 (Q): CA 52.402 52.402 54.775 -2.373 RESID 64 (Q): CB 31.573 31.573 28.695 2.878 RESID 64 (Q): H 7.989 7.989 8.164 -0.175 RESID 65 (P): HA 4.682 4.682 4.396 0.286 RESID 65 (P): CA 62.514 62.514 63.704 -1.190 N HA C CA CB H RESID 3 (I): -6.613 0.792 ----- -2.817 3.388 1.051 RESID 4 (N): 8.758 ----- ----- ----- ----- 0.195 RESID 5 (N): 5.471 0.772 ----- 0.245 3.890 1.368 RESID 6 (L): -2.916 -0.346 ----- 3.290 ----- 0.755 RESID 7 (K): 0.026 -0.124 ----- 2.131 1.891 0.814 RESID 8 (L): -3.479 0.170 ----- 0.337 1.609 -0.185 RESID 9 (I): 1.976 0.212 ----- -1.393 0.517 1.001 RESID 10 (R): -1.211 -0.015 ----- 2.038 -0.667 1.404 RESID 11 (E): -3.050 0.032 ----- 1.495 0.863 -0.327 RESID 12 (K): 0.377 0.123 ----- 1.435 0.207 0.266 RESID 13 (K): 0.228 -0.163 ----- 0.553 0.600 0.011 RESID 14 (K): 0.690 0.019 ----- 0.921 -0.439 0.300 RESID 15 (I): -1.495 0.382 ----- 1.435 4.129 -0.970 RESID 16 (S): 3.305 0.059 ----- -0.407 ----- 0.858 RESID 17 (Q): -4.916 -0.228 ----- 2.935 1.407 0.465 RESID 18 (S): -3.542 ----- ----- ----- ----- 0.468 RESID 19 (E): 2.328 0.067 ----- 0.643 0.990 -0.365 RESID 20 (L): -2.288 0.218 ----- -0.067 ----- 0.016 RESID 21 (A): -0.857 -0.226 ----- 1.206 -0.332 -0.091 RESID 22 (A): -4.156 0.274 ----- 0.709 0.054 0.191 RESID 23 (L): 0.411 0.251 ----- 0.864 ----- -0.191 RESID 24 (L): 0.140 -0.055 ----- -0.407 ----- -0.352 RESID 25 (E): 2.811 -0.059 ----- 0.868 -0.091 0.262 RESID 26 (V): -4.809 0.396 ----- -0.208 ----- 0.368 RESID 27 (S): -1.685 0.141 ----- -0.981 -1.406 0.120 RESID 28 (R): -11.010 -0.179 ----- 0.394 -0.153 -0.838 RESID 29 (Q): 0.482 0.019 ----- 0.977 1.248 0.005 RESID 30 (T): 3.237 0.332 ----- 2.499 -0.970 0.858 RESID 31 (I): -2.957 0.010 ----- -1.893 -0.830 -0.855 RESID 32 (N): -0.232 -0.252 ----- 2.240 2.687 -0.280 RESID 33 (G): 15.589 ----- ----- ----- ----- 0.801 RESID 34 (I): -0.967 0.672 ----- 0.468 1.198 0.018 RESID 35 (E): 2.454 -0.153 ----- 2.414 0.352 0.673 RESID 36 (K): -3.218 0.323 ----- -0.803 -0.470 0.530 RESID 37 (N): 0.123 0.151 ----- 2.501 -0.664 -0.307 RESID 38 (K): -6.765 0.158 ----- 2.615 -1.226 0.875 RESID 39 (Y): -2.201 0.237 ----- -0.804 ----- -0.173 RESID 40 (N): 3.020 ----- ----- ----- 0.347 0.476 RESID 41 (P): ----- -0.730 ----- 0.913 -0.150 ----- RESID 42 (S): 10.346 0.372 ----- -0.061 ----- -0.115 RESID 43 (L): -3.741 -0.131 ----- 0.732 ----- 0.555 RESID 44 (Q): -3.157 -0.408 ----- 1.670 0.831 0.314 RESID 45 (L): -0.808 -0.230 ----- -2.321 ----- 0.063 RESID 46 (A): -1.986 -0.169 ----- 1.038 2.324 -0.259 RESID 47 (L): -2.421 0.339 ----- 0.181 ----- -0.177 RESID 48 (K): 0.809 -0.211 ----- 0.878 0.848 -0.100 RESID 49 (I): -0.116 -0.178 ----- 2.464 ----- 0.335 RESID 50 (A): -2.919 0.029 ----- 1.134 0.758 -0.379 RESID 51 (Y): -3.147 0.341 ----- 0.123 ----- -0.426 RESID 52 (Y): 2.504 0.150 ----- 3.240 ----- 0.683 RESID 53 (L): -2.829 0.405 ----- -1.107 ----- -0.176 RESID 54 (N): 6.630 0.089 ----- 0.880 1.661 -0.105 RESID 55 (T): 1.882 0.166 ----- 1.113 4.290 0.002 RESID 56 (P): ----- -0.006 ----- 1.061 0.353 ----- RESID 57 (L): ----- -0.007 ----- 2.467 ----- ----- RESID 58 (E): 6.391 1.257 ----- 1.081 ----- 0.814 RESID 59 (D): 0.308 0.281 ----- 0.106 -0.100 0.231 RESID 60 (I): 8.343 ----- ----- ----- ----- 1.244 RESID 61 (F): -3.165 ----- ----- ----- ----- 0.149 RESID 62 (Q): -5.027 ----- ----- ----- ----- 0.221 RESID 63 (W): 5.634 ----- ----- ----- ----- 1.407 RESID 64 (Q): 2.092 -0.258 ----- -2.373 2.878 -0.175 RESID 65 (P): ----- 0.286 ----- -1.190 ----- ----- DATA CS_STAT_INFO N RMS: 4.444 ppm Count: 60 Average Difference: -0.055 +/- 4.481 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 55 Average Difference: -0.098 +/- 0.326 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: 1.568 ppm Count: 55 Average Difference: -0.681 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 1.667 ppm Count: 39 Average Difference: -0.807 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 60 Average Difference: -0.230 +/- 0.549 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 122.431 0.771 RESID 2 (I): CB 40.032 40.032 36.775 3.257 RESID 2 (I): H 9.148 9.148 8.051 1.097 RESID 3 (I): N 108.681 108.681 124.127 -15.446 RESID 3 (I): HA 4.430 4.430 3.909 0.521 RESID 3 (I): CA 60.911 60.911 61.323 -0.412 RESID 3 (I): CB 39.555 39.555 38.137 1.418 RESID 3 (I): H 9.416 9.416 8.502 0.914 RESID 4 (N): N 123.966 123.966 111.981 11.985 RESID 4 (N): H 9.081 9.081 8.470 0.611 RESID 5 (N): N 120.745 120.745 117.799 2.946 RESID 5 (N): HA 5.429 5.429 4.696 0.733 RESID 5 (N): CA 52.356 52.356 52.675 -0.319 RESID 5 (N): CB 40.713 40.713 37.828 2.885 RESID 5 (N): H 9.369 9.369 8.577 0.792 RESID 6 (L): N 120.594 120.594 122.665 -2.071 RESID 6 (L): HA 3.766 3.766 3.750 0.016 RESID 6 (L): CA 60.599 60.599 58.233 2.366 RESID 6 (L): H 8.538 8.538 7.760 0.778 RESID 7 (K): N 118.177 118.177 118.266 -0.089 RESID 7 (K): HA 3.908 3.908 3.944 -0.036 RESID 7 (K): CA 61.306 61.306 59.240 2.066 RESID 7 (K): CB 33.203 33.203 31.084 2.119 RESID 7 (K): H 8.940 8.940 7.908 1.032 RESID 8 (L): N 116.356 116.356 119.763 -3.407 RESID 8 (L): HA 4.172 4.172 4.087 0.085 RESID 8 (L): CA 58.290 58.290 56.875 1.415 RESID 8 (L): CB 42.928 42.928 40.733 2.195 RESID 8 (L): H 7.687 7.687 7.411 0.276 RESID 9 (I): N 119.134 119.134 118.286 0.848 RESID 9 (I): HA 3.813 3.813 3.569 0.244 RESID 9 (I): CA 63.858 63.858 65.761 -1.903 RESID 9 (I): CB 37.830 37.830 37.421 0.409 RESID 9 (I): H 8.225 8.225 7.399 0.826 RESID 10 (R): N 120.162 120.162 121.261 -1.099 RESID 10 (R): HA 3.879 3.879 3.844 0.035 RESID 10 (R): CA 61.668 61.668 59.640 2.028 RESID 10 (R): CB 29.399 29.399 29.993 -0.594 RESID 10 (R): H 9.259 9.259 8.578 0.681 RESID 11 (E): N 115.878 115.878 118.207 -2.329 RESID 11 (E): HA 4.172 4.172 4.116 0.056 RESID 11 (E): CA 60.286 60.286 58.375 1.911 RESID 11 (E): CB 29.814 29.814 29.079 0.735 RESID 11 (E): H 8.703 8.703 8.788 -0.085 RESID 12 (K): N 122.935 122.935 121.124 1.811 RESID 12 (K): HA 4.206 4.206 4.003 0.203 RESID 12 (K): CA 60.275 60.275 59.132 1.143 RESID 12 (K): CB 32.898 32.898 32.582 0.316 RESID 12 (K): H 8.256 8.256 7.990 0.266 RESID 13 (K): N 116.350 116.350 116.025 0.325 RESID 13 (K): HA 4.296 4.296 4.258 0.038 RESID 13 (K): CA 55.931 55.931 56.040 -0.109 RESID 13 (K): CB 32.449 32.449 32.534 -0.085 RESID 13 (K): H 7.813 7.813 7.750 0.063 RESID 14 (K): N 115.317 115.317 114.333 0.984 RESID 14 (K): HA 3.963 3.963 4.040 -0.077 RESID 14 (K): CA 57.788 57.788 56.566 1.222 RESID 14 (K): CB 29.048 29.048 29.655 -0.607 RESID 14 (K): H 8.068 8.068 7.337 0.731 RESID 15 (I): N 118.373 118.373 119.778 -1.405 RESID 15 (I): HA 4.612 4.612 4.153 0.459 RESID 15 (I): CA 60.058 60.058 59.412 0.646 RESID 15 (I): CB 41.796 41.796 37.866 3.930 RESID 15 (I): H 7.573 7.573 8.641 -1.068 RESID 16 (S): N 125.057 125.057 121.191 3.866 RESID 16 (S): HA 4.566 4.566 4.700 -0.134 RESID 16 (S): CA 57.781 57.781 57.793 -0.012 RESID 16 (S): H 9.457 9.457 9.740 -0.283 RESID 17 (Q): N 120.197 120.197 122.938 -2.741 RESID 17 (Q): HA 3.778 3.778 4.029 -0.251 RESID 17 (Q): CA 62.662 62.662 59.555 3.107 RESID 17 (Q): CB 29.661 29.661 28.203 1.458 RESID 17 (Q): H 9.544 9.544 8.987 0.557 RESID 18 (S): N 112.998 112.998 114.133 -1.135 RESID 18 (S): H 8.985 8.985 8.634 0.351 RESID 19 (E): N 124.112 124.112 121.877 2.235 RESID 19 (E): HA 4.106 4.106 4.033 0.073 RESID 19 (E): CA 59.513 59.513 59.037 0.476 RESID 19 (E): CB 30.439 30.439 29.186 1.253 RESID 19 (E): H 8.349 8.349 7.741 0.608 RESID 20 (L): N 119.955 119.955 117.835 2.120 RESID 20 (L): HA 4.126 4.126 3.970 0.156 RESID 20 (L): CA 58.392 58.392 57.477 0.915 RESID 20 (L): H 8.321 8.321 7.569 0.752 RESID 21 (A): N 119.830 119.830 122.639 -2.809 RESID 21 (A): HA 3.709 3.709 3.888 -0.179 RESID 21 (A): CA 56.272 56.272 55.241 1.031 RESID 21 (A): CB 17.735 17.735 17.855 -0.119 RESID 21 (A): H 8.595 8.595 7.845 0.750 RESID 22 (A): N 117.258 117.258 121.745 -4.487 RESID 22 (A): HA 4.263 4.263 4.038 0.225 RESID 22 (A): CA 55.509 55.509 54.663 0.846 RESID 22 (A): CB 18.530 18.530 18.471 0.059 RESID 22 (A): H 7.818 7.818 7.663 0.155 RESID 23 (L): N 118.586 118.586 118.426 0.160 RESID 23 (L): HA 3.960 3.960 3.903 0.057 RESID 23 (L): CA 58.000 58.000 57.093 0.907 RESID 23 (L): H 7.537 7.537 7.900 -0.363 RESID 24 (L): N 114.488 114.488 114.747 -0.259 RESID 24 (L): HA 4.263 4.263 4.202 0.061 RESID 24 (L): CA 55.694 55.694 56.061 -0.367 RESID 24 (L): H 7.448 7.448 8.199 -0.751 RESID 25 (E): N 114.895 114.895 114.097 0.798 RESID 25 (E): HA 3.965 3.965 4.131 -0.166 RESID 25 (E): CA 58.048 58.048 56.954 1.094 RESID 25 (E): CB 27.893 27.893 27.819 0.074 RESID 25 (E): H 8.028 8.028 7.831 0.197 RESID 26 (V): N 109.697 109.697 112.726 -3.029 RESID 26 (V): HA 4.873 4.873 4.801 0.072 RESID 26 (V): CA 59.181 59.181 59.161 0.020 RESID 26 (V): H 7.990 7.990 8.182 -0.192 RESID 27 (S): N 114.369 114.369 115.551 -1.182 RESID 27 (S): HA 4.643 4.643 4.510 0.133 RESID 27 (S): CA 57.345 57.345 57.440 -0.095 RESID 27 (S): CB 63.110 63.110 64.489 -1.379 RESID 27 (S): H 8.633 8.633 8.502 0.131 RESID 28 (R): N 115.276 115.276 128.477 -13.201 RESID 28 (R): HA 3.728 3.728 4.007 -0.279 RESID 28 (R): CA 60.758 60.758 59.796 0.962 RESID 28 (R): CB 29.950 29.950 30.287 -0.337 RESID 28 (R): H 8.236 8.236 8.980 -0.744 RESID 29 (Q): N 117.309 117.309 117.039 0.270 RESID 29 (Q): HA 4.153 4.153 4.039 0.114 RESID 29 (Q): CA 60.013 60.013 58.958 1.055 RESID 29 (Q): CB 28.468 28.468 27.704 0.764 RESID 29 (Q): H 8.835 8.835 8.270 0.565 RESID 30 (T): N 119.984 119.984 117.286 2.698 RESID 30 (T): HA 4.418 4.418 4.040 0.378 RESID 30 (T): CA 68.600 68.600 65.754 2.845 RESID 30 (T): CB 67.556 67.556 68.591 -1.035 RESID 30 (T): H 8.136 8.136 7.350 0.786 RESID 31 (I): N 118.828 118.828 121.822 -2.994 RESID 31 (I): HA 3.785 3.785 3.740 0.045 RESID 31 (I): CA 61.929 61.929 63.382 -1.453 RESID 31 (I): CB 35.977 35.977 36.951 -0.974 RESID 31 (I): H 7.162 7.162 7.647 -0.485 RESID 32 (N): N 118.028 118.028 118.632 -0.604 RESID 32 (N): HA 4.330 4.330 4.855 -0.525 RESID 32 (N): CA 58.195 58.195 55.852 2.343 RESID 32 (N): CB 40.145 40.145 37.699 2.446 RESID 32 (N): H 8.668 8.668 9.030 -0.362 RESID 33 (G): N 124.941 124.941 109.577 15.364 RESID 33 (G): H 8.656 8.656 8.644 0.012 RESID 34 (I): N 122.198 122.198 121.992 0.206 RESID 34 (I): HA 4.284 4.284 3.586 0.698 RESID 34 (I): CA 65.540 65.540 64.755 0.785 RESID 34 (I): CB 39.186 39.186 37.788 1.398 RESID 34 (I): H 8.205 8.205 7.576 0.629 RESID 35 (E): N 120.651 120.651 116.832 3.819 RESID 35 (E): HA 4.213 4.213 4.220 -0.007 RESID 35 (E): CA 60.592 60.592 58.360 2.232 RESID 35 (E): CB 29.752 29.752 29.579 0.173 RESID 35 (E): H 8.592 8.592 7.875 0.717 RESID 36 (K): N 115.995 115.995 118.335 -2.340 RESID 36 (K): HA 4.502 4.502 4.092 0.410 RESID 36 (K): CA 56.284 56.284 57.906 -1.622 RESID 36 (K): CB 32.839 32.839 32.778 0.061 RESID 36 (K): H 8.111 8.111 7.922 0.189 RESID 37 (N): N 114.563 114.563 109.463 5.100 RESID 37 (N): HA 4.748 4.748 4.683 0.065 RESID 37 (N): CA 55.688 55.688 53.201 2.487 RESID 37 (N): CB 37.804 37.804 39.747 -1.943 RESID 37 (N): H 8.223 8.223 8.350 -0.127 RESID 38 (K): N 115.051 115.051 121.444 -6.393 RESID 38 (K): HA 4.421 4.421 4.311 0.110 RESID 38 (K): CA 56.996 56.996 55.830 1.166 RESID 38 (K): CB 34.136 34.136 33.174 0.962 RESID 38 (K): H 8.734 8.734 8.103 0.631 RESID 39 (Y): N 116.976 116.976 118.054 -1.078 RESID 39 (Y): HA 4.609 4.609 4.276 0.333 RESID 39 (Y): CA 56.377 56.377 57.660 -1.283 RESID 39 (Y): H 7.089 7.089 8.457 -1.368 RESID 40 (N): N 123.607 123.607 121.652 1.955 RESID 40 (N): CB 39.376 39.376 39.194 0.182 RESID 40 (N): H 8.862 8.862 8.309 0.553 RESID 41 (P): HA 3.789 3.789 4.499 -0.710 RESID 41 (P): CA 63.470 63.470 62.573 0.897 RESID 41 (P): CB 32.461 32.461 32.563 -0.102 RESID 42 (S): N 125.650 125.650 114.582 11.068 RESID 42 (S): HA 4.556 4.556 4.240 0.316 RESID 42 (S): CA 58.198 58.198 58.561 -0.363 RESID 42 (S): H 8.056 8.056 8.189 -0.133 RESID 43 (L): N 120.689 120.689 124.376 -3.687 RESID 43 (L): HA 3.913 3.913 3.902 0.011 RESID 43 (L): CA 59.245 59.245 58.559 0.686 RESID 43 (L): H 9.296 9.296 8.742 0.554 RESID 44 (Q): N 115.960 115.960 119.913 -3.953 RESID 44 (Q): HA 3.697 3.697 4.115 -0.418 RESID 44 (Q): CA 60.872 60.872 58.811 2.061 RESID 44 (Q): CB 29.150 29.150 28.550 0.600 RESID 44 (Q): H 8.915 8.915 8.451 0.464 RESID 45 (L): N 119.431 119.431 120.361 -0.930 RESID 45 (L): HA 3.892 3.892 4.066 -0.174 RESID 45 (L): CA 55.524 55.524 57.750 -2.226 RESID 45 (L): H 8.093 8.093 8.033 0.060 RESID 46 (A): N 120.497 120.497 122.574 -2.077 RESID 46 (A): HA 4.034 4.034 4.047 -0.013 RESID 46 (A): CA 56.501 56.501 55.443 1.058 RESID 46 (A): CB 20.653 20.653 18.150 2.503 RESID 46 (A): H 8.512 8.512 8.819 -0.307 RESID 47 (L): N 116.461 116.461 119.059 -2.598 RESID 47 (L): HA 4.214 4.214 3.864 0.350 RESID 47 (L): CA 58.401 58.401 58.194 0.207 RESID 47 (L): H 8.675 8.675 8.739 -0.064 RESID 48 (K): N 120.970 120.970 120.259 0.711 RESID 48 (K): HA 3.580 3.580 4.092 -0.512 RESID 48 (K): CA 60.727 60.727 59.998 0.729 RESID 48 (K): CB 33.168 33.168 32.380 0.788 RESID 48 (K): H 8.053 8.053 8.447 -0.394 RESID 49 (I): N 120.407 120.407 120.494 -0.087 RESID 49 (I): HA 3.598 3.598 3.782 -0.184 RESID 49 (I): CA 68.102 68.102 65.186 2.917 RESID 49 (I): H 8.783 8.783 8.602 0.181 RESID 50 (A): N 120.445 120.445 123.014 -2.569 RESID 50 (A): HA 4.070 4.070 4.145 -0.075 RESID 50 (A): CA 56.400 56.400 55.009 1.391 RESID 50 (A): CB 18.905 18.905 18.507 0.398 RESID 50 (A): H 8.182 8.182 8.886 -0.704 RESID 51 (Y): N 117.070 117.070 120.536 -3.466 RESID 51 (Y): HA 4.353 4.353 4.091 0.262 RESID 51 (Y): CA 62.353 62.353 62.026 0.327 RESID 51 (Y): H 8.170 8.170 8.762 -0.592 RESID 52 (Y): N 118.548 118.548 118.416 0.132 RESID 52 (Y): HA 4.304 4.304 4.013 0.291 RESID 52 (Y): CA 63.808 63.808 60.917 2.891 RESID 52 (Y): H 9.079 9.079 8.005 1.074 RESID 53 (L): N 115.427 115.427 118.359 -2.932 RESID 53 (L): HA 4.536 4.536 3.865 0.671 RESID 53 (L): CA 55.044 55.044 55.903 -0.859 RESID 53 (L): H 8.417 8.417 8.559 -0.142 RESID 54 (N): N 122.105 122.105 115.848 6.257 RESID 54 (N): HA 4.449 4.449 4.282 0.167 RESID 54 (N): CA 54.691 54.691 53.686 1.005 RESID 54 (N): CB 38.631 38.631 36.516 2.115 RESID 54 (N): H 8.090 8.090 8.273 -0.183 RESID 55 (T): N 114.929 114.929 113.981 0.948 RESID 55 (T): HA 4.933 4.933 4.600 0.333 RESID 55 (T): CA 60.962 60.962 60.772 0.190 RESID 55 (T): CB 75.743 75.743 71.526 4.217 RESID 55 (T): H 8.255 8.255 7.659 0.596 RESID 56 (P): HA 4.596 4.596 4.529 0.067 RESID 56 (P): CA 63.604 63.604 62.781 0.823 RESID 56 (P): CB 32.919 32.919 32.259 0.660 RESID 57 (L): HA 4.070 4.070 4.059 0.011 RESID 57 (L): CA 60.622 60.622 58.379 2.244 RESID 58 (E): N 123.143 123.143 117.777 5.366 RESID 58 (E): HA 4.874 4.874 4.086 0.788 RESID 58 (E): CA 59.499 59.499 58.729 0.770 RESID 58 (E): H 9.365 9.365 8.331 1.034 RESID 59 (D): N 117.681 117.681 119.558 -1.877 RESID 59 (D): HA 4.623 4.623 4.216 0.407 RESID 59 (D): CA 56.462 56.462 56.088 0.374 RESID 59 (D): CB 40.891 40.891 40.889 0.002 RESID 59 (D): H 8.014 8.014 7.204 0.810 RESID 60 (I): N 119.519 119.519 118.000 1.519 RESID 60 (I): H 8.209 8.209 7.445 0.764 RESID 61 (F): N 115.960 115.960 117.236 -1.276 RESID 61 (F): H 8.532 8.532 8.520 0.012 RESID 62 (Q): N 116.724 116.724 120.575 -3.851 RESID 62 (Q): H 8.752 8.752 8.441 0.311 RESID 63 (W): N 125.611 125.611 122.239 3.372 RESID 63 (W): H 9.476 9.476 8.768 0.708 RESID 64 (Q): N 127.087 127.087 117.901 9.186 RESID 64 (Q): HA 4.179 4.179 4.971 -0.792 RESID 64 (Q): CA 52.402 52.402 54.233 -1.831 RESID 64 (Q): CB 31.573 31.573 27.828 3.745 RESID 64 (Q): H 7.989 7.989 8.059 -0.070 RESID 65 (P): HA 4.682 4.682 4.385 0.297 RESID 65 (P): CA 62.514 62.514 63.790 -1.276 N HA C CA CB H RESID 3 (I): -15.446 0.521 ----- -0.412 1.418 0.914 RESID 4 (N): 11.985 ----- ----- ----- ----- 0.611 RESID 5 (N): 2.946 0.733 ----- -0.319 2.885 0.792 RESID 6 (L): -2.071 0.016 ----- 2.366 ----- 0.778 RESID 7 (K): -0.089 -0.036 ----- 2.066 2.119 1.032 RESID 8 (L): -3.407 0.085 ----- 1.415 2.195 0.276 RESID 9 (I): 0.848 0.244 ----- -1.903 0.409 0.826 RESID 10 (R): -1.099 0.035 ----- 2.028 -0.594 0.681 RESID 11 (E): -2.329 0.056 ----- 1.911 0.735 -0.085 RESID 12 (K): 1.811 0.203 ----- 1.143 0.316 0.266 RESID 13 (K): 0.325 0.038 ----- -0.109 -0.085 0.063 RESID 14 (K): 0.984 -0.077 ----- 1.222 -0.607 0.731 RESID 15 (I): -1.405 0.459 ----- 0.646 3.930 -1.068 RESID 16 (S): 3.866 -0.134 ----- -0.012 ----- -0.283 RESID 17 (Q): -2.741 -0.251 ----- 3.107 1.458 0.557 RESID 18 (S): -1.135 ----- ----- ----- ----- 0.351 RESID 19 (E): 2.235 0.073 ----- 0.476 1.253 0.608 RESID 20 (L): 2.120 0.156 ----- 0.915 ----- 0.752 RESID 21 (A): -2.809 -0.179 ----- 1.031 -0.119 0.750 RESID 22 (A): -4.487 0.225 ----- 0.846 0.059 0.155 RESID 23 (L): 0.160 0.057 ----- 0.907 ----- -0.363 RESID 24 (L): -0.259 0.061 ----- -0.367 ----- -0.751 RESID 25 (E): 0.798 -0.166 ----- 1.094 0.074 0.197 RESID 26 (V): -3.029 0.072 ----- 0.020 ----- -0.192 RESID 27 (S): -1.182 0.133 ----- -0.095 -1.379 0.131 RESID 28 (R): -13.201 -0.279 ----- 0.962 -0.337 -0.744 RESID 29 (Q): 0.270 0.114 ----- 1.055 0.764 0.565 RESID 30 (T): 2.698 0.378 ----- 2.845 -1.035 0.786 RESID 31 (I): -2.994 0.045 ----- -1.453 -0.974 -0.485 RESID 32 (N): -0.604 -0.525 ----- 2.343 2.446 -0.362 RESID 33 (G): 15.364 ----- ----- ----- ----- 0.012 RESID 34 (I): 0.206 0.698 ----- 0.785 1.398 0.629 RESID 35 (E): 3.819 -0.007 ----- 2.232 0.173 0.717 RESID 36 (K): -2.340 0.410 ----- -1.622 0.061 0.189 RESID 37 (N): 5.100 0.065 ----- 2.487 -1.943 -0.127 RESID 38 (K): -6.393 0.110 ----- 1.166 0.962 0.631 RESID 39 (Y): -1.078 0.333 ----- -1.283 ----- -1.368 RESID 40 (N): 1.955 ----- ----- ----- 0.182 0.553 RESID 41 (P): ----- -0.710 ----- 0.897 -0.102 ----- RESID 42 (S): 11.068 0.316 ----- -0.363 ----- -0.133 RESID 43 (L): -3.687 0.011 ----- 0.686 ----- 0.554 RESID 44 (Q): -3.953 -0.418 ----- 2.061 0.600 0.464 RESID 45 (L): -0.930 -0.174 ----- -2.226 ----- 0.060 RESID 46 (A): -2.077 -0.013 ----- 1.058 2.503 -0.307 RESID 47 (L): -2.598 0.350 ----- 0.207 ----- -0.064 RESID 48 (K): 0.711 -0.512 ----- 0.729 0.788 -0.394 RESID 49 (I): -0.087 -0.184 ----- 2.917 ----- 0.181 RESID 50 (A): -2.569 -0.075 ----- 1.391 0.398 -0.704 RESID 51 (Y): -3.466 0.262 ----- 0.327 ----- -0.592 RESID 52 (Y): 0.132 0.291 ----- 2.891 ----- 1.074 RESID 53 (L): -2.932 0.671 ----- -0.859 ----- -0.142 RESID 54 (N): 6.257 0.167 ----- 1.005 2.115 -0.183 RESID 55 (T): 0.948 0.333 ----- 0.190 4.217 0.596 RESID 56 (P): ----- 0.067 ----- 0.823 0.660 ----- RESID 57 (L): ----- 0.011 ----- 2.244 ----- ----- RESID 58 (E): 5.366 0.788 ----- 0.770 ----- 1.034 RESID 59 (D): -1.877 0.407 ----- 0.374 0.002 0.810 RESID 60 (I): 1.519 ----- ----- ----- ----- 0.764 RESID 61 (F): -1.276 ----- ----- ----- ----- 0.012 RESID 62 (Q): -3.851 ----- ----- ----- ----- 0.311 RESID 63 (W): 3.372 ----- ----- ----- ----- 0.708 RESID 64 (Q): 9.186 -0.792 ----- -1.831 3.745 -0.070 RESID 65 (P): ----- 0.297 ----- -1.276 ----- ----- DATA CS_STAT_INFO N RMS: 4.815 ppm Count: 60 Average Difference: 0.010 +/- 4.855 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 55 Average Difference: -0.087 +/- 0.326 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: 1.483 ppm Count: 55 Average Difference: -0.718 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.698 ppm Count: 39 Average Difference: -0.870 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 60 Average Difference: -0.230 +/- 0.566 ppm