For BMRB entry 19294: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 110.079 -0.228 RESID 3 (G): H 8.585 8.585 8.053 0.532 RESID 4 (S): N 115.542 115.542 116.035 -0.493 RESID 4 (S): H 8.129 8.129 8.393 -0.264 RESID 5 (L): N 123.929 123.929 119.783 4.146 RESID 5 (L): H 8.315 8.315 8.095 0.220 RESID 6 (S): N 115.912 115.912 115.808 0.104 RESID 6 (S): H 8.191 8.191 8.441 -0.250 RESID 7 (N): N 120.407 120.407 118.891 1.516 RESID 7 (N): H 8.400 8.400 8.695 -0.295 RESID 8 (F): N 120.059 120.059 116.617 3.442 RESID 8 (F): H 8.083 8.083 7.449 0.634 RESID 9 (A): N 124.325 124.325 123.104 1.221 RESID 9 (A): H 8.072 8.072 7.431 0.641 RESID 10 (N): N 117.559 117.559 118.861 -1.302 RESID 10 (N): H 8.237 8.237 8.458 -0.221 RESID 11 (V): N 119.391 119.391 125.135 -5.744 RESID 11 (V): H 7.949 7.949 8.508 -0.559 RESID 12 (G): N 112.124 112.124 110.314 1.810 RESID 12 (G): H 8.426 8.426 8.185 0.241 RESID 13 (V): N 118.978 118.978 121.997 -3.019 RESID 13 (V): H 7.980 7.980 8.130 -0.150 RESID 14 (G): N 112.259 112.259 112.881 -0.622 RESID 14 (G): H 8.510 8.510 8.436 0.074 RESID 15 (T): N 113.294 113.294 113.253 0.041 RESID 15 (T): H 8.058 8.058 7.894 0.164 RESID 16 (S): N 118.015 118.015 121.975 -3.960 RESID 16 (S): H 8.409 8.409 8.338 0.071 RESID 17 (S): N 117.642 117.642 118.833 -1.191 RESID 17 (S): H 8.336 8.336 8.641 -0.305 RESID 18 (G): N 110.661 110.661 113.048 -2.387 RESID 18 (G): H 8.369 8.369 8.558 -0.189 RESID 19 (K): N 120.510 120.510 122.503 -1.993 RESID 19 (K): H 8.105 8.105 8.177 -0.072 RESID 20 (Q): N 120.815 120.815 120.877 -0.062 RESID 20 (Q): H 8.255 8.255 8.265 -0.010 RESID 21 (K): N 123.190 123.190 119.254 3.936 RESID 21 (K): H 8.235 8.235 8.509 -0.274 RESID 22 (R): N 122.038 122.038 118.982 3.056 RESID 22 (R): H 8.005 8.005 7.929 0.076 RESID 23 (Y): N 122.249 122.249 124.889 -2.640 RESID 23 (Y): H 8.332 8.332 8.542 -0.210 RESID 24 (K): N 125.906 125.906 117.156 8.750 RESID 24 (K): H 8.591 8.591 8.253 0.338 RESID 25 (F): N 124.526 124.526 118.114 6.412 RESID 25 (F): H 8.875 8.875 8.459 0.416 RESID 26 (S): N 121.585 121.585 122.689 -1.104 RESID 26 (S): H 9.536 9.536 9.011 0.525 RESID 27 (A): N 124.035 124.035 125.387 -1.352 RESID 27 (A): H 9.042 9.042 9.167 -0.125 RESID 28 (S): N 112.803 112.803 113.126 -0.323 RESID 28 (S): H 8.323 8.323 8.416 -0.093 RESID 29 (E): N 123.527 123.527 121.507 2.020 RESID 29 (E): H 7.860 7.860 8.483 -0.623 RESID 30 (D): N 120.194 120.194 118.922 1.272 RESID 30 (D): H 8.262 8.262 7.620 0.642 RESID 31 (E): N 117.806 117.806 119.035 -1.229 RESID 31 (E): H 8.179 8.179 7.572 0.607 RESID 32 (A): N 121.610 121.610 122.066 -0.456 RESID 32 (A): H 7.639 7.639 7.344 0.295 RESID 33 (I): N 117.076 117.076 118.195 -1.119 RESID 33 (I): H 8.144 8.144 7.223 0.921 RESID 34 (I): N 118.607 118.607 117.586 1.021 RESID 34 (I): H 7.925 7.925 7.899 0.026 RESID 35 (K): N 120.394 120.394 120.829 -0.435 RESID 35 (K): H 8.578 8.578 7.858 0.720 RESID 36 (G): N 110.322 110.322 107.404 2.918 RESID 36 (G): H 8.866 8.866 7.728 1.138 RESID 37 (L): N 123.178 123.178 121.584 1.594 RESID 37 (L): H 8.610 8.610 8.149 0.461 RESID 38 (A): N 117.618 117.618 119.675 -2.057 RESID 38 (A): H 7.016 7.016 7.743 -0.727 RESID 39 (R): N 118.101 118.101 118.989 -0.888 RESID 39 (R): H 7.274 7.274 7.455 -0.181 RESID 40 (F): N 120.820 120.820 116.573 4.247 RESID 40 (F): H 8.317 8.317 7.790 0.527 RESID 41 (T): N 111.784 111.784 112.079 -0.295 RESID 41 (T): H 7.967 7.967 8.587 -0.620 RESID 42 (K): N 119.745 119.745 122.633 -2.888 RESID 42 (K): H 7.909 7.909 8.396 -0.487 RESID 43 (G): N 109.836 109.836 111.003 -1.167 RESID 43 (G): H 8.413 8.413 7.642 0.771 RESID 44 (Q): N 119.385 119.385 118.672 0.713 RESID 44 (Q): H 8.701 8.701 8.546 0.155 RESID 45 (Q): N 117.945 117.945 117.582 0.363 RESID 45 (Q): H 8.701 8.701 7.934 0.767 RESID 46 (R): N 120.031 120.031 122.678 -2.647 RESID 46 (R): H 7.508 7.508 8.425 -0.917 RESID 47 (F): N 114.942 114.942 118.296 -3.354 RESID 47 (F): H 8.192 8.192 7.742 0.450 RESID 48 (Q): N 122.079 122.079 117.848 4.231 RESID 48 (Q): H 7.952 7.952 8.593 -0.641 RESID 49 (Q): N 117.512 117.512 120.148 -2.636 RESID 49 (Q): H 7.873 7.873 7.690 0.183 RESID 50 (I): N 119.870 119.870 120.772 -0.902 RESID 50 (I): H 8.000 8.000 8.439 -0.439 RESID 51 (Y): N 119.329 119.329 121.762 -2.433 RESID 51 (Y): H 8.349 8.349 8.009 0.340 RESID 52 (Y): N 114.638 114.638 116.174 -1.536 RESID 52 (Y): H 8.042 8.042 7.869 0.173 RESID 53 (A): N 122.239 122.239 122.362 -0.123 RESID 53 (A): H 8.332 8.332 7.574 0.758 RESID 54 (Y): N 115.435 115.435 117.006 -1.571 RESID 54 (Y): H 7.358 7.358 7.982 -0.624 RESID 55 (R): N 118.154 118.154 121.305 -3.151 RESID 55 (R): H 6.625 6.625 7.099 -0.474 RESID 56 (S): N 110.807 110.807 117.904 -7.097 RESID 56 (S): H 8.149 8.149 7.931 0.218 RESID 57 (V): N 120.648 120.648 117.681 2.967 RESID 57 (V): H 7.790 7.790 7.717 0.073 RESID 58 (W): N 114.004 114.004 120.731 -6.727 RESID 58 (W): H 5.902 5.902 7.965 -2.063 RESID 59 (H): N 125.034 125.034 115.579 9.455 RESID 59 (H): H 8.658 8.658 8.320 0.338 RESID 61 (A): N 123.740 123.740 127.210 -3.470 RESID 61 (A): H 8.220 8.220 7.521 0.699 RESID 62 (R): N 120.118 120.118 120.474 -0.356 RESID 62 (R): H 8.221 8.221 8.529 -0.308 RESID 63 (T): N 114.028 114.028 116.058 -2.030 RESID 63 (T): H 6.860 6.860 8.507 -1.647 RESID 64 (V): N 120.498 120.498 123.024 -2.526 RESID 64 (V): H 8.104 8.104 8.464 -0.360 RESID 65 (S): N 113.818 113.818 114.561 -0.743 RESID 65 (S): H 8.210 8.210 8.092 0.118 RESID 66 (Q): N 119.304 119.304 120.670 -1.366 RESID 66 (Q): H 7.471 7.471 7.653 -0.182 RESID 67 (L): N 118.987 118.987 121.272 -2.285 RESID 67 (L): H 7.724 7.724 7.680 0.044 RESID 68 (Y): N 118.918 118.918 117.647 1.271 RESID 68 (Y): H 7.560 7.560 8.197 -0.637 RESID 69 (D): N 119.021 119.021 120.551 -1.530 RESID 69 (D): H 8.611 8.611 7.589 1.022 RESID 70 (H): N 119.566 119.566 118.277 1.289 RESID 70 (H): H 8.217 8.217 7.373 0.844 RESID 71 (W): N 122.074 122.074 121.152 0.922 RESID 71 (W): H 8.510 8.510 8.747 -0.237 RESID 73 (G): N 102.171 102.171 105.908 -3.737 RESID 73 (G): H 7.977 7.977 7.894 0.083 RESID 74 (T): N 112.306 112.306 115.260 -2.954 RESID 74 (T): H 7.190 7.190 7.544 -0.354 RESID 75 (L): N 122.319 122.319 120.360 1.959 RESID 75 (L): H 7.735 7.735 7.340 0.395 RESID 76 (R): N 116.956 116.956 117.020 -0.064 RESID 76 (R): H 8.188 8.188 7.223 0.965 RESID 80 (I): N 122.069 122.069 122.984 -0.915 RESID 80 (I): H 7.862 7.862 8.273 -0.411 RESID 81 (Q): N 122.536 122.536 119.454 3.082 RESID 81 (Q): H 8.161 8.161 8.375 -0.214 RESID 83 (Q): N 120.732 120.732 122.051 -1.319 RESID 83 (Q): H 8.342 8.342 8.485 -0.143 RESID 84 (G): N 109.358 109.358 109.010 0.348 RESID 84 (G): H 8.310 8.310 8.475 -0.165 RESID 85 (Y): N 120.275 120.275 121.155 -0.880 RESID 85 (Y): H 8.026 8.026 8.400 -0.374 RESID 86 (R): N 123.513 123.513 125.921 -2.408 RESID 86 (R): H 8.217 8.217 8.297 -0.080 RESID 87 (G): N 108.952 108.952 109.203 -0.251 RESID 87 (G): H 7.760 7.760 7.723 0.037 RESID 88 (K): N 120.704 120.704 120.043 0.661 RESID 88 (K): H 8.193 8.193 7.499 0.694 RESID 89 (N): N 119.295 119.295 122.498 -3.203 RESID 89 (N): H 8.469 8.469 8.830 -0.361 RESID 90 (S): N 116.172 116.172 114.550 1.622 RESID 90 (S): H 8.164 8.164 8.126 0.038 RESID 91 (V): N 121.404 121.404 120.690 0.714 RESID 91 (V): H 8.076 8.076 7.692 0.384 RESID 92 (A): N 127.063 127.063 129.739 -2.676 RESID 92 (A): H 8.224 8.224 8.389 -0.165 RESID 93 (A): N 123.146 123.146 125.500 -2.354 RESID 93 (A): H 8.128 8.128 8.334 -0.206 RESID 94 (R): N 120.040 120.040 121.011 -0.971 RESID 94 (R): H 8.178 8.178 8.596 -0.418 RESID 95 (S): N 118.524 118.524 115.321 3.203 RESID 95 (S): H 8.325 8.325 8.625 -0.300 RESID 97 (E): N 120.828 120.828 118.449 2.379 RESID 97 (E): H 8.481 8.481 8.472 0.009 RESID 98 (K): N 122.084 122.084 120.451 1.633 RESID 98 (K): H 8.211 8.211 8.393 -0.182 RESID 99 (A): N 125.318 125.318 125.706 -0.388 RESID 99 (A): H 8.280 8.280 8.288 -0.008 RESID 100 (S): N 114.843 114.843 118.170 -3.327 RESID 100 (S): H 8.262 8.262 8.605 -0.343 RESID 101 (N): N 120.169 120.169 123.443 -3.274 RESID 101 (N): H 8.260 8.260 8.839 -0.579 RESID 102 (M): N 120.309 120.309 120.655 -0.346 RESID 102 (M): H 8.262 8.262 8.061 0.201 RESID 103 (E): N 121.199 121.199 124.812 -3.613 RESID 103 (E): H 8.345 8.345 8.522 -0.177 RESID 104 (N): N 119.139 119.139 121.800 -2.661 RESID 104 (N): H 8.385 8.385 8.588 -0.203 RESID 105 (N): N 119.640 119.640 120.299 -0.659 RESID 105 (N): H 8.400 8.400 8.746 -0.346 N HA C CA CB H RESID 4 (S): -0.493 ----- ----- ----- ----- -0.264 RESID 5 (L): 4.146 ----- ----- ----- ----- 0.220 RESID 6 (S): 0.104 ----- ----- ----- ----- -0.250 RESID 7 (N): 1.516 ----- ----- ----- ----- -0.295 RESID 8 (F): 3.442 ----- ----- ----- ----- 0.634 RESID 9 (A): 1.221 ----- ----- ----- ----- 0.641 RESID 10 (N): -1.302 ----- ----- ----- ----- -0.221 RESID 11 (V): -5.744 ----- ----- ----- ----- -0.559 RESID 12 (G): 1.810 ----- ----- ----- ----- 0.241 RESID 13 (V): -3.019 ----- ----- ----- ----- -0.150 RESID 14 (G): -0.622 ----- ----- ----- ----- 0.074 RESID 15 (T): 0.041 ----- ----- ----- ----- 0.164 RESID 16 (S): -3.960 ----- ----- ----- ----- 0.071 RESID 17 (S): -1.191 ----- ----- ----- ----- -0.305 RESID 18 (G): -2.387 ----- ----- ----- ----- -0.189 RESID 19 (K): -1.993 ----- ----- ----- ----- -0.072 RESID 20 (Q): -0.062 ----- ----- ----- ----- -0.010 RESID 21 (K): 3.936 ----- ----- ----- ----- -0.274 RESID 22 (R): 3.056 ----- ----- ----- ----- 0.076 RESID 23 (Y): -2.640 ----- ----- ----- ----- -0.210 RESID 24 (K): 8.750 ----- ----- ----- ----- 0.338 RESID 25 (F): 6.412 ----- ----- ----- ----- 0.416 RESID 26 (S): -1.104 ----- ----- ----- ----- 0.525 RESID 27 (A): -1.352 ----- ----- ----- ----- -0.125 RESID 28 (S): -0.323 ----- ----- ----- ----- -0.093 RESID 29 (E): 2.020 ----- ----- ----- ----- -0.623 RESID 30 (D): 1.272 ----- ----- ----- ----- 0.642 RESID 31 (E): -1.229 ----- ----- ----- ----- 0.607 RESID 32 (A): -0.456 ----- ----- ----- ----- 0.295 RESID 33 (I): -1.119 ----- ----- ----- ----- 0.921 RESID 34 (I): 1.021 ----- ----- ----- ----- 0.026 RESID 35 (K): -0.435 ----- ----- ----- ----- 0.720 RESID 36 (G): 2.918 ----- ----- ----- ----- 1.138 RESID 37 (L): 1.594 ----- ----- ----- ----- 0.461 RESID 38 (A): -2.057 ----- ----- ----- ----- -0.727 RESID 39 (R): -0.888 ----- ----- ----- ----- -0.181 RESID 40 (F): 4.247 ----- ----- ----- ----- 0.527 RESID 41 (T): -0.295 ----- ----- ----- ----- -0.620 RESID 42 (K): -2.888 ----- ----- ----- ----- -0.487 RESID 43 (G): -1.167 ----- ----- ----- ----- 0.771 RESID 44 (Q): 0.713 ----- ----- ----- ----- 0.155 RESID 45 (Q): 0.363 ----- ----- ----- ----- 0.767 RESID 46 (R): -2.647 ----- ----- ----- ----- -0.917 RESID 47 (F): -3.354 ----- ----- ----- ----- 0.450 RESID 48 (Q): 4.231 ----- ----- ----- ----- -0.641 RESID 49 (Q): -2.636 ----- ----- ----- ----- 0.183 RESID 50 (I): -0.902 ----- ----- ----- ----- -0.439 RESID 51 (Y): -2.433 ----- ----- ----- ----- 0.340 RESID 52 (Y): -1.536 ----- ----- ----- ----- 0.173 RESID 53 (A): -0.123 ----- ----- ----- ----- 0.758 RESID 54 (Y): -1.571 ----- ----- ----- ----- -0.624 RESID 55 (R): -3.151 ----- ----- ----- ----- -0.474 RESID 56 (S): -7.097 ----- ----- ----- ----- 0.218 RESID 57 (V): 2.967 ----- ----- ----- ----- 0.073 RESID 58 (W): -6.727 ----- ----- ----- ----- -2.063 RESID 59 (H): 9.455 ----- ----- ----- ----- 0.338 RESID 61 (A): -3.470 ----- ----- ----- ----- 0.699 RESID 62 (R): -0.356 ----- ----- ----- ----- -0.308 RESID 63 (T): -2.030 ----- ----- ----- ----- -1.647 RESID 64 (V): -2.526 ----- ----- ----- ----- -0.360 RESID 65 (S): -0.743 ----- ----- ----- ----- 0.118 RESID 66 (Q): -1.366 ----- ----- ----- ----- -0.182 RESID 67 (L): -2.285 ----- ----- ----- ----- 0.044 RESID 68 (Y): 1.271 ----- ----- ----- ----- -0.637 RESID 69 (D): -1.530 ----- ----- ----- ----- 1.022 RESID 70 (H): 1.289 ----- ----- ----- ----- 0.844 RESID 71 (W): 0.922 ----- ----- ----- ----- -0.237 RESID 73 (G): -3.737 ----- ----- ----- ----- 0.083 RESID 74 (T): -2.954 ----- ----- ----- ----- -0.354 RESID 75 (L): 1.959 ----- ----- ----- ----- 0.395 RESID 76 (R): -0.064 ----- ----- ----- ----- 0.965 RESID 80 (I): -0.915 ----- ----- ----- ----- -0.411 RESID 81 (Q): 3.082 ----- ----- ----- ----- -0.214 RESID 83 (Q): -1.319 ----- ----- ----- ----- -0.143 RESID 84 (G): 0.348 ----- ----- ----- ----- -0.165 RESID 85 (Y): -0.880 ----- ----- ----- ----- -0.374 RESID 86 (R): -2.408 ----- ----- ----- ----- -0.080 RESID 87 (G): -0.251 ----- ----- ----- ----- 0.037 RESID 88 (K): 0.661 ----- ----- ----- ----- 0.694 RESID 89 (N): -3.203 ----- ----- ----- ----- -0.361 RESID 90 (S): 1.622 ----- ----- ----- ----- 0.038 RESID 91 (V): 0.714 ----- ----- ----- ----- 0.384 RESID 92 (A): -2.676 ----- ----- ----- ----- -0.165 RESID 93 (A): -2.354 ----- ----- ----- ----- -0.206 RESID 94 (R): -0.971 ----- ----- ----- ----- -0.418 RESID 95 (S): 3.203 ----- ----- ----- ----- -0.300 RESID 97 (E): 2.379 ----- ----- ----- ----- 0.009 RESID 98 (K): 1.633 ----- ----- ----- ----- -0.182 RESID 99 (A): -0.388 ----- ----- ----- ----- -0.008 RESID 100 (S): -3.327 ----- ----- ----- ----- -0.343 RESID 101 (N): -3.274 ----- ----- ----- ----- -0.579 RESID 102 (M): -0.346 ----- ----- ----- ----- 0.201 RESID 103 (E): -3.613 ----- ----- ----- ----- -0.177 RESID 104 (N): -2.661 ----- ----- ----- ----- -0.203 RESID 105 (N): -0.659 ----- ----- ----- ----- -0.346 DATA CS_STAT_INFO N RMS: 2.783 ppm Count: 96 Average Difference: 0.366 +/- 2.774 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 96 Average Difference: 0.002 +/- 0.524 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 106.790 3.061 RESID 3 (G): H 8.585 8.585 8.680 -0.095 RESID 4 (S): N 115.542 115.542 116.452 -0.910 RESID 4 (S): H 8.129 8.129 7.981 0.148 RESID 5 (L): N 123.929 123.929 122.051 1.878 RESID 5 (L): H 8.315 8.315 8.567 -0.252 RESID 6 (S): N 115.912 115.912 114.410 1.502 RESID 6 (S): H 8.191 8.191 7.769 0.422 RESID 7 (N): N 120.407 120.407 120.973 -0.566 RESID 7 (N): H 8.400 8.400 8.236 0.164 RESID 8 (F): N 120.059 120.059 119.988 0.071 RESID 8 (F): H 8.083 8.083 7.871 0.212 RESID 9 (A): N 124.325 124.325 123.482 0.843 RESID 9 (A): H 8.072 8.072 8.747 -0.675 RESID 10 (N): N 117.559 117.559 120.301 -2.742 RESID 10 (N): H 8.237 8.237 8.365 -0.128 RESID 11 (V): N 119.391 119.391 120.206 -0.815 RESID 11 (V): H 7.949 7.949 8.167 -0.218 RESID 12 (G): N 112.124 112.124 110.126 1.998 RESID 12 (G): H 8.426 8.426 8.154 0.272 RESID 13 (V): N 118.978 118.978 118.292 0.686 RESID 13 (V): H 7.980 7.980 8.210 -0.231 RESID 14 (G): N 112.259 112.259 112.415 -0.156 RESID 14 (G): H 8.510 8.510 8.800 -0.290 RESID 15 (T): N 113.294 113.294 117.311 -4.017 RESID 15 (T): H 8.058 8.058 7.973 0.085 RESID 16 (S): N 118.015 118.015 120.504 -2.489 RESID 16 (S): H 8.409 8.409 8.654 -0.245 RESID 17 (S): N 117.642 117.642 119.060 -1.418 RESID 17 (S): H 8.336 8.336 8.455 -0.119 RESID 18 (G): N 110.661 110.661 108.445 2.216 RESID 18 (G): H 8.369 8.369 8.949 -0.580 RESID 19 (K): N 120.510 120.510 118.931 1.579 RESID 19 (K): H 8.105 8.105 8.856 -0.751 RESID 20 (Q): N 120.815 120.815 119.595 1.220 RESID 20 (Q): H 8.255 8.255 8.511 -0.256 RESID 21 (K): N 123.190 123.190 121.648 1.542 RESID 21 (K): H 8.235 8.235 8.589 -0.354 RESID 22 (R): N 122.038 122.038 122.714 -0.676 RESID 22 (R): H 8.005 8.005 8.691 -0.686 RESID 23 (Y): N 122.249 122.249 119.693 2.556 RESID 23 (Y): H 8.332 8.332 8.207 0.125 RESID 24 (K): N 125.906 125.906 123.543 2.363 RESID 24 (K): H 8.591 8.591 8.247 0.344 RESID 25 (F): N 124.526 124.526 120.701 3.825 RESID 25 (F): H 8.875 8.875 8.063 0.812 RESID 26 (S): N 121.585 121.585 116.634 4.951 RESID 26 (S): H 9.536 9.536 8.567 0.969 RESID 27 (A): N 124.035 124.035 117.931 6.104 RESID 27 (A): H 9.042 9.042 7.773 1.269 RESID 28 (S): N 112.803 112.803 116.503 -3.700 RESID 28 (S): H 8.323 8.323 7.910 0.413 RESID 29 (E): N 123.527 123.527 121.150 2.377 RESID 29 (E): H 7.860 7.860 7.556 0.304 RESID 30 (D): N 120.194 120.194 120.420 -0.226 RESID 30 (D): H 8.262 8.262 7.721 0.541 RESID 31 (E): N 117.806 117.806 118.873 -1.067 RESID 31 (E): H 8.179 8.179 7.560 0.619 RESID 32 (A): N 121.610 121.610 121.723 -0.113 RESID 32 (A): H 7.639 7.639 7.457 0.182 RESID 33 (I): N 117.076 117.076 118.781 -1.705 RESID 33 (I): H 8.144 8.144 7.189 0.955 RESID 34 (I): N 118.607 118.607 118.002 0.605 RESID 34 (I): H 7.925 7.925 8.250 -0.325 RESID 35 (K): N 120.394 120.394 120.693 -0.299 RESID 35 (K): H 8.578 8.578 7.845 0.733 RESID 36 (G): N 110.322 110.322 107.533 2.789 RESID 36 (G): H 8.866 8.866 7.939 0.927 RESID 37 (L): N 123.178 123.178 122.510 0.668 RESID 37 (L): H 8.610 8.610 8.321 0.289 RESID 38 (A): N 117.618 117.618 120.725 -3.107 RESID 38 (A): H 7.016 7.016 7.695 -0.679 RESID 39 (R): N 118.101 118.101 115.128 2.973 RESID 39 (R): H 7.274 7.274 7.507 -0.233 RESID 40 (F): N 120.820 120.820 120.442 0.378 RESID 40 (F): H 8.317 8.317 8.639 -0.322 RESID 41 (T): N 111.784 111.784 114.369 -2.585 RESID 41 (T): H 7.967 7.967 8.600 -0.633 RESID 42 (K): N 119.745 119.745 122.540 -2.795 RESID 42 (K): H 7.909 7.909 8.254 -0.345 RESID 43 (G): N 109.836 109.836 107.892 1.944 RESID 43 (G): H 8.413 8.413 7.237 1.176 RESID 44 (Q): N 119.385 119.385 118.641 0.744 RESID 44 (Q): H 8.701 8.701 8.428 0.273 RESID 45 (Q): N 117.945 117.945 118.674 -0.729 RESID 45 (Q): H 8.701 8.701 8.424 0.277 RESID 46 (R): N 120.031 120.031 121.269 -1.238 RESID 46 (R): H 7.508 7.508 8.289 -0.781 RESID 47 (F): N 114.942 114.942 117.639 -2.697 RESID 47 (F): H 8.192 8.192 7.643 0.549 RESID 48 (Q): N 122.079 122.079 119.081 2.998 RESID 48 (Q): H 7.952 7.952 7.963 -0.011 RESID 49 (Q): N 117.512 117.512 119.677 -2.165 RESID 49 (Q): H 7.873 7.873 7.969 -0.096 RESID 50 (I): N 119.870 119.870 120.407 -0.537 RESID 50 (I): H 8.000 8.000 8.114 -0.114 RESID 51 (Y): N 119.329 119.329 122.423 -3.094 RESID 51 (Y): H 8.349 8.349 7.904 0.445 RESID 52 (Y): N 114.638 114.638 115.572 -0.934 RESID 52 (Y): H 8.042 8.042 7.594 0.448 RESID 53 (A): N 122.239 122.239 121.441 0.798 RESID 53 (A): H 8.332 8.332 7.528 0.804 RESID 54 (Y): N 115.435 115.435 115.901 -0.466 RESID 54 (Y): H 7.358 7.358 8.026 -0.668 RESID 55 (R): N 118.154 118.154 122.766 -4.612 RESID 55 (R): H 6.625 6.625 7.357 -0.732 RESID 56 (S): N 110.807 110.807 119.317 -8.510 RESID 56 (S): H 8.149 8.149 8.453 -0.304 RESID 57 (V): N 120.648 120.648 119.615 1.033 RESID 57 (V): H 7.790 7.790 7.558 0.232 RESID 58 (W): N 114.004 114.004 120.054 -6.050 RESID 58 (W): H 5.902 5.902 7.943 -2.041 RESID 59 (H): N 125.034 125.034 119.635 5.399 RESID 59 (H): H 8.658 8.658 8.240 0.418 RESID 61 (A): N 123.740 123.740 127.650 -3.910 RESID 61 (A): H 8.220 8.220 8.108 0.112 RESID 62 (R): N 120.118 120.118 119.180 0.938 RESID 62 (R): H 8.221 8.221 8.486 -0.265 RESID 63 (T): N 114.028 114.028 115.064 -1.036 RESID 63 (T): H 6.860 6.860 8.932 -2.072 RESID 64 (V): N 120.498 120.498 123.650 -3.152 RESID 64 (V): H 8.104 8.104 8.412 -0.308 RESID 65 (S): N 113.818 113.818 113.850 -0.032 RESID 65 (S): H 8.210 8.210 8.130 0.080 RESID 66 (Q): N 119.304 119.304 120.789 -1.485 RESID 66 (Q): H 7.471 7.471 7.173 0.298 RESID 67 (L): N 118.987 118.987 121.281 -2.294 RESID 67 (L): H 7.724 7.724 7.402 0.322 RESID 68 (Y): N 118.918 118.918 116.863 2.055 RESID 68 (Y): H 7.560 7.560 7.822 -0.262 RESID 69 (D): N 119.021 119.021 120.629 -1.608 RESID 69 (D): H 8.611 8.611 7.635 0.976 RESID 70 (H): N 119.566 119.566 118.836 0.730 RESID 70 (H): H 8.217 8.217 7.553 0.664 RESID 71 (W): N 122.074 122.074 121.372 0.702 RESID 71 (W): H 8.510 8.510 8.755 -0.244 RESID 73 (G): N 102.171 102.171 105.758 -3.587 RESID 73 (G): H 7.977 7.977 8.034 -0.057 RESID 74 (T): N 112.306 112.306 117.202 -4.896 RESID 74 (T): H 7.190 7.190 7.731 -0.541 RESID 75 (L): N 122.319 122.319 119.909 2.410 RESID 75 (L): H 7.735 7.735 7.175 0.560 RESID 76 (R): N 116.956 116.956 120.200 -3.244 RESID 76 (R): H 8.188 8.188 7.141 1.047 RESID 80 (I): N 122.069 122.069 115.029 7.040 RESID 80 (I): H 7.862 7.862 8.441 -0.579 RESID 81 (Q): N 122.536 122.536 123.576 -1.040 RESID 81 (Q): H 8.161 8.161 8.431 -0.270 RESID 83 (Q): N 120.732 120.732 121.321 -0.589 RESID 83 (Q): H 8.342 8.342 8.503 -0.161 RESID 84 (G): N 109.358 109.358 108.789 0.569 RESID 84 (G): H 8.310 8.310 7.824 0.486 RESID 85 (Y): N 120.275 120.275 122.206 -1.931 RESID 85 (Y): H 8.026 8.026 8.294 -0.268 RESID 86 (R): N 123.513 123.513 118.644 4.869 RESID 86 (R): H 8.217 8.217 8.413 -0.196 RESID 87 (G): N 108.952 108.952 106.952 2.000 RESID 87 (G): H 7.760 7.760 7.653 0.107 RESID 88 (K): N 120.704 120.704 118.432 2.272 RESID 88 (K): H 8.193 8.193 8.653 -0.460 RESID 89 (N): N 119.295 119.295 115.581 3.714 RESID 89 (N): H 8.469 8.469 8.042 0.427 RESID 90 (S): N 116.172 116.172 114.372 1.800 RESID 90 (S): H 8.164 8.164 7.903 0.261 RESID 91 (V): N 121.404 121.404 118.388 3.016 RESID 91 (V): H 8.076 8.076 8.114 -0.038 RESID 92 (A): N 127.063 127.063 125.830 1.233 RESID 92 (A): H 8.224 8.224 8.368 -0.144 RESID 93 (A): N 123.146 123.146 125.329 -2.183 RESID 93 (A): H 8.128 8.128 8.214 -0.086 RESID 94 (R): N 120.040 120.040 120.820 -0.780 RESID 94 (R): H 8.178 8.178 8.450 -0.272 RESID 95 (S): N 118.524 118.524 115.642 2.882 RESID 95 (S): H 8.325 8.325 8.688 -0.363 RESID 97 (E): N 120.828 120.828 120.318 0.510 RESID 97 (E): H 8.481 8.481 8.120 0.361 RESID 98 (K): N 122.084 122.084 118.010 4.074 RESID 98 (K): H 8.211 8.211 8.363 -0.152 RESID 99 (A): N 125.318 125.318 121.719 3.599 RESID 99 (A): H 8.280 8.280 8.273 0.007 RESID 100 (S): N 114.843 114.843 116.298 -1.455 RESID 100 (S): H 8.262 8.262 8.142 0.120 RESID 101 (N): N 120.169 120.169 122.245 -2.076 RESID 101 (N): H 8.260 8.260 8.248 0.012 RESID 102 (M): N 120.309 120.309 121.692 -1.383 RESID 102 (M): H 8.262 8.262 8.509 -0.247 RESID 103 (E): N 121.199 121.199 119.630 1.569 RESID 103 (E): H 8.345 8.345 8.482 -0.137 RESID 104 (N): N 119.139 119.139 120.155 -1.016 RESID 104 (N): H 8.385 8.385 8.367 0.018 RESID 105 (N): N 119.640 119.640 122.996 -3.356 RESID 105 (N): H 8.400 8.400 8.705 -0.305 N HA C CA CB H RESID 4 (S): -0.910 ----- ----- ----- ----- 0.148 RESID 5 (L): 1.878 ----- ----- ----- ----- -0.252 RESID 6 (S): 1.502 ----- ----- ----- ----- 0.422 RESID 7 (N): -0.566 ----- ----- ----- ----- 0.164 RESID 8 (F): 0.071 ----- ----- ----- ----- 0.212 RESID 9 (A): 0.843 ----- ----- ----- ----- -0.675 RESID 10 (N): -2.742 ----- ----- ----- ----- -0.128 RESID 11 (V): -0.815 ----- ----- ----- ----- -0.218 RESID 12 (G): 1.998 ----- ----- ----- ----- 0.272 RESID 13 (V): 0.686 ----- ----- ----- ----- -0.231 RESID 14 (G): -0.156 ----- ----- ----- ----- -0.290 RESID 15 (T): -4.017 ----- ----- ----- ----- 0.085 RESID 16 (S): -2.489 ----- ----- ----- ----- -0.245 RESID 17 (S): -1.418 ----- ----- ----- ----- -0.119 RESID 18 (G): 2.216 ----- ----- ----- ----- -0.580 RESID 19 (K): 1.579 ----- ----- ----- ----- -0.751 RESID 20 (Q): 1.220 ----- ----- ----- ----- -0.256 RESID 21 (K): 1.542 ----- ----- ----- ----- -0.354 RESID 22 (R): -0.676 ----- ----- ----- ----- -0.686 RESID 23 (Y): 2.556 ----- ----- ----- ----- 0.125 RESID 24 (K): 2.363 ----- ----- ----- ----- 0.344 RESID 25 (F): 3.825 ----- ----- ----- ----- 0.812 RESID 26 (S): 4.951 ----- ----- ----- ----- 0.969 RESID 27 (A): 6.104 ----- ----- ----- ----- 1.269 RESID 28 (S): -3.700 ----- ----- ----- ----- 0.413 RESID 29 (E): 2.377 ----- ----- ----- ----- 0.304 RESID 30 (D): -0.226 ----- ----- ----- ----- 0.541 RESID 31 (E): -1.067 ----- ----- ----- ----- 0.619 RESID 32 (A): -0.113 ----- ----- ----- ----- 0.182 RESID 33 (I): -1.705 ----- ----- ----- ----- 0.955 RESID 34 (I): 0.605 ----- ----- ----- ----- -0.325 RESID 35 (K): -0.299 ----- ----- ----- ----- 0.733 RESID 36 (G): 2.789 ----- ----- ----- ----- 0.927 RESID 37 (L): 0.668 ----- ----- ----- ----- 0.289 RESID 38 (A): -3.107 ----- ----- ----- ----- -0.679 RESID 39 (R): 2.973 ----- ----- ----- ----- -0.233 RESID 40 (F): 0.378 ----- ----- ----- ----- -0.322 RESID 41 (T): -2.585 ----- ----- ----- ----- -0.633 RESID 42 (K): -2.795 ----- ----- ----- ----- -0.345 RESID 43 (G): 1.944 ----- ----- ----- ----- 1.176 RESID 44 (Q): 0.744 ----- ----- ----- ----- 0.273 RESID 45 (Q): -0.729 ----- ----- ----- ----- 0.277 RESID 46 (R): -1.238 ----- ----- ----- ----- -0.781 RESID 47 (F): -2.697 ----- ----- ----- ----- 0.549 RESID 48 (Q): 2.998 ----- ----- ----- ----- -0.011 RESID 49 (Q): -2.165 ----- ----- ----- ----- -0.096 RESID 50 (I): -0.537 ----- ----- ----- ----- -0.114 RESID 51 (Y): -3.094 ----- ----- ----- ----- 0.445 RESID 52 (Y): -0.934 ----- ----- ----- ----- 0.448 RESID 53 (A): 0.798 ----- ----- ----- ----- 0.804 RESID 54 (Y): -0.466 ----- ----- ----- ----- -0.668 RESID 55 (R): -4.612 ----- ----- ----- ----- -0.732 RESID 56 (S): -8.510 ----- ----- ----- ----- -0.304 RESID 57 (V): 1.033 ----- ----- ----- ----- 0.232 RESID 58 (W): -6.050 ----- ----- ----- ----- -2.041 RESID 59 (H): 5.399 ----- ----- ----- ----- 0.418 RESID 61 (A): -3.910 ----- ----- ----- ----- 0.112 RESID 62 (R): 0.938 ----- ----- ----- ----- -0.265 RESID 63 (T): -1.036 ----- ----- ----- ----- -2.072 RESID 64 (V): -3.152 ----- ----- ----- ----- -0.308 RESID 65 (S): -0.032 ----- ----- ----- ----- 0.080 RESID 66 (Q): -1.485 ----- ----- ----- ----- 0.298 RESID 67 (L): -2.294 ----- ----- ----- ----- 0.322 RESID 68 (Y): 2.055 ----- ----- ----- ----- -0.262 RESID 69 (D): -1.608 ----- ----- ----- ----- 0.976 RESID 70 (H): 0.730 ----- ----- ----- ----- 0.664 RESID 71 (W): 0.702 ----- ----- ----- ----- -0.244 RESID 73 (G): -3.587 ----- ----- ----- ----- -0.057 RESID 74 (T): -4.896 ----- ----- ----- ----- -0.541 RESID 75 (L): 2.410 ----- ----- ----- ----- 0.560 RESID 76 (R): -3.244 ----- ----- ----- ----- 1.047 RESID 80 (I): 7.040 ----- ----- ----- ----- -0.579 RESID 81 (Q): -1.040 ----- ----- ----- ----- -0.270 RESID 83 (Q): -0.589 ----- ----- ----- ----- -0.161 RESID 84 (G): 0.569 ----- ----- ----- ----- 0.486 RESID 85 (Y): -1.931 ----- ----- ----- ----- -0.268 RESID 86 (R): 4.869 ----- ----- ----- ----- -0.196 RESID 87 (G): 2.000 ----- ----- ----- ----- 0.107 RESID 88 (K): 2.272 ----- ----- ----- ----- -0.460 RESID 89 (N): 3.714 ----- ----- ----- ----- 0.427 RESID 90 (S): 1.800 ----- ----- ----- ----- 0.261 RESID 91 (V): 3.016 ----- ----- ----- ----- -0.038 RESID 92 (A): 1.233 ----- ----- ----- ----- -0.144 RESID 93 (A): -2.183 ----- ----- ----- ----- -0.086 RESID 94 (R): -0.780 ----- ----- ----- ----- -0.272 RESID 95 (S): 2.882 ----- ----- ----- ----- -0.363 RESID 97 (E): 0.510 ----- ----- ----- ----- 0.361 RESID 98 (K): 4.074 ----- ----- ----- ----- -0.152 RESID 99 (A): 3.599 ----- ----- ----- ----- 0.007 RESID 100 (S): -1.455 ----- ----- ----- ----- 0.120 RESID 101 (N): -2.076 ----- ----- ----- ----- 0.012 RESID 102 (M): -1.383 ----- ----- ----- ----- -0.247 RESID 103 (E): 1.569 ----- ----- ----- ----- -0.137 RESID 104 (N): -1.016 ----- ----- ----- ----- 0.018 RESID 105 (N): -3.356 ----- ----- ----- ----- -0.305 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 96 Average Difference: -0.038 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 96 Average Difference: -0.007 +/- 0.556 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 108.382 1.469 RESID 3 (G): H 8.585 8.585 7.933 0.652 RESID 4 (S): N 115.542 115.542 117.762 -2.220 RESID 4 (S): H 8.129 8.129 8.451 -0.322 RESID 5 (L): N 123.929 123.929 122.811 1.118 RESID 5 (L): H 8.315 8.315 8.311 0.004 RESID 6 (S): N 115.912 115.912 116.172 -0.260 RESID 6 (S): H 8.191 8.191 7.718 0.473 RESID 7 (N): N 120.407 120.407 120.909 -0.502 RESID 7 (N): H 8.400 8.400 8.490 -0.090 RESID 8 (F): N 120.059 120.059 116.293 3.766 RESID 8 (F): H 8.083 8.083 7.624 0.459 RESID 9 (A): N 124.325 124.325 126.125 -1.800 RESID 9 (A): H 8.072 8.072 8.344 -0.272 RESID 10 (N): N 117.559 117.559 118.617 -1.058 RESID 10 (N): H 8.237 8.237 8.462 -0.225 RESID 11 (V): N 119.391 119.391 118.480 0.911 RESID 11 (V): H 7.949 7.949 7.566 0.383 RESID 12 (G): N 112.124 112.124 112.688 -0.564 RESID 12 (G): H 8.426 8.426 8.561 -0.135 RESID 13 (V): N 118.978 118.978 119.751 -0.773 RESID 13 (V): H 7.980 7.980 7.761 0.219 RESID 14 (G): N 112.259 112.259 109.917 2.342 RESID 14 (G): H 8.510 8.510 8.418 0.092 RESID 15 (T): N 113.294 113.294 115.970 -2.676 RESID 15 (T): H 8.058 8.058 7.875 0.183 RESID 16 (S): N 118.015 118.015 118.467 -0.452 RESID 16 (S): H 8.409 8.409 8.518 -0.109 RESID 17 (S): N 117.642 117.642 118.939 -1.297 RESID 17 (S): H 8.336 8.336 8.195 0.141 RESID 18 (G): N 110.661 110.661 107.444 3.217 RESID 18 (G): H 8.369 8.369 8.527 -0.158 RESID 19 (K): N 120.510 120.510 120.350 0.160 RESID 19 (K): H 8.105 8.105 7.818 0.287 RESID 20 (Q): N 120.815 120.815 120.629 0.186 RESID 20 (Q): H 8.255 8.255 8.470 -0.215 RESID 21 (K): N 123.190 123.190 121.973 1.217 RESID 21 (K): H 8.235 8.235 8.145 0.090 RESID 22 (R): N 122.038 122.038 120.842 1.196 RESID 22 (R): H 8.005 8.005 8.405 -0.400 RESID 23 (Y): N 122.249 122.249 119.567 2.682 RESID 23 (Y): H 8.332 8.332 8.489 -0.157 RESID 24 (K): N 125.906 125.906 125.879 0.027 RESID 24 (K): H 8.591 8.591 8.841 -0.251 RESID 25 (F): N 124.526 124.526 121.179 3.347 RESID 25 (F): H 8.875 8.875 8.022 0.853 RESID 26 (S): N 121.585 121.585 122.207 -0.622 RESID 26 (S): H 9.536 9.536 8.518 1.018 RESID 27 (A): N 124.035 124.035 124.066 -0.031 RESID 27 (A): H 9.042 9.042 8.582 0.460 RESID 28 (S): N 112.803 112.803 115.919 -3.116 RESID 28 (S): H 8.323 8.323 8.485 -0.162 RESID 29 (E): N 123.527 123.527 119.808 3.719 RESID 29 (E): H 7.860 7.860 7.348 0.512 RESID 30 (D): N 120.194 120.194 120.335 -0.141 RESID 30 (D): H 8.262 8.262 7.491 0.771 RESID 31 (E): N 117.806 117.806 117.709 0.097 RESID 31 (E): H 8.179 8.179 7.527 0.652 RESID 32 (A): N 121.610 121.610 122.198 -0.588 RESID 32 (A): H 7.639 7.639 7.534 0.105 RESID 33 (I): N 117.076 117.076 118.740 -1.664 RESID 33 (I): H 8.144 8.144 7.267 0.877 RESID 34 (I): N 118.607 118.607 117.781 0.826 RESID 34 (I): H 7.925 7.925 7.889 0.036 RESID 35 (K): N 120.394 120.394 120.349 0.045 RESID 35 (K): H 8.578 8.578 7.866 0.712 RESID 36 (G): N 110.322 110.322 107.922 2.400 RESID 36 (G): H 8.866 8.866 8.021 0.845 RESID 37 (L): N 123.178 123.178 123.539 -0.361 RESID 37 (L): H 8.610 8.610 8.476 0.134 RESID 38 (A): N 117.618 117.618 120.272 -2.654 RESID 38 (A): H 7.016 7.016 7.752 -0.736 RESID 39 (R): N 118.101 118.101 117.159 0.942 RESID 39 (R): H 7.274 7.274 7.699 -0.425 RESID 40 (F): N 120.820 120.820 118.714 2.106 RESID 40 (F): H 8.317 8.317 7.833 0.484 RESID 41 (T): N 111.784 111.784 112.875 -1.091 RESID 41 (T): H 7.967 7.967 8.381 -0.414 RESID 42 (K): N 119.745 119.745 122.032 -2.287 RESID 42 (K): H 7.909 7.909 8.315 -0.406 RESID 43 (G): N 109.836 109.836 108.198 1.638 RESID 43 (G): H 8.413 8.413 7.616 0.797 RESID 44 (Q): N 119.385 119.385 119.887 -0.502 RESID 44 (Q): H 8.701 8.701 8.495 0.206 RESID 45 (Q): N 117.945 117.945 118.400 -0.455 RESID 45 (Q): H 8.701 8.701 8.049 0.652 RESID 46 (R): N 120.031 120.031 119.756 0.275 RESID 46 (R): H 7.508 7.508 8.495 -0.987 RESID 47 (F): N 114.942 114.942 118.541 -3.599 RESID 47 (F): H 8.192 8.192 7.578 0.614 RESID 48 (Q): N 122.079 122.079 119.013 3.066 RESID 48 (Q): H 7.952 7.952 8.081 -0.129 RESID 49 (Q): N 117.512 117.512 119.764 -2.252 RESID 49 (Q): H 7.873 7.873 7.849 0.024 RESID 50 (I): N 119.870 119.870 120.461 -0.591 RESID 50 (I): H 8.000 8.000 8.374 -0.374 RESID 51 (Y): N 119.329 119.329 121.702 -2.373 RESID 51 (Y): H 8.349 8.349 7.901 0.448 RESID 52 (Y): N 114.638 114.638 115.945 -1.307 RESID 52 (Y): H 8.042 8.042 8.023 0.019 RESID 53 (A): N 122.239 122.239 121.048 1.191 RESID 53 (A): H 8.332 8.332 7.669 0.663 RESID 54 (Y): N 115.435 115.435 117.875 -2.440 RESID 54 (Y): H 7.358 7.358 8.277 -0.919 RESID 55 (R): N 118.154 118.154 121.014 -2.860 RESID 55 (R): H 6.625 6.625 7.293 -0.668 RESID 56 (S): N 110.807 110.807 113.024 -2.217 RESID 56 (S): H 8.149 8.149 7.663 0.486 RESID 57 (V): N 120.648 120.648 119.299 1.349 RESID 57 (V): H 7.790 7.790 7.802 -0.012 RESID 58 (W): N 114.004 114.004 118.312 -4.308 RESID 58 (W): H 5.902 5.902 7.405 -1.503 RESID 59 (H): N 125.034 125.034 119.589 5.445 RESID 59 (H): H 8.658 8.658 8.370 0.288 RESID 61 (A): N 123.740 123.740 122.365 1.375 RESID 61 (A): H 8.220 8.220 8.185 0.035 RESID 62 (R): N 120.118 120.118 121.867 -1.749 RESID 62 (R): H 8.221 8.221 8.443 -0.222 RESID 63 (T): N 114.028 114.028 112.302 1.726 RESID 63 (T): H 6.860 6.860 7.392 -0.532 RESID 64 (V): N 120.498 120.498 123.371 -2.873 RESID 64 (V): H 8.104 8.104 7.999 0.105 RESID 65 (S): N 113.818 113.818 114.151 -0.333 RESID 65 (S): H 8.210 8.210 8.129 0.082 RESID 66 (Q): N 119.304 119.304 122.437 -3.133 RESID 66 (Q): H 7.471 7.471 7.464 0.007 RESID 67 (L): N 118.987 118.987 121.384 -2.397 RESID 67 (L): H 7.724 7.724 7.759 -0.035 RESID 68 (Y): N 118.918 118.918 117.471 1.447 RESID 68 (Y): H 7.560 7.560 8.126 -0.566 RESID 69 (D): N 119.021 119.021 120.741 -1.720 RESID 69 (D): H 8.611 8.611 7.650 0.961 RESID 70 (H): N 119.566 119.566 119.132 0.434 RESID 70 (H): H 8.217 8.217 7.699 0.518 RESID 71 (W): N 122.074 122.074 122.474 -0.400 RESID 71 (W): H 8.510 8.510 8.849 -0.339 RESID 73 (G): N 102.171 102.171 105.376 -3.205 RESID 73 (G): H 7.977 7.977 8.003 -0.026 RESID 74 (T): N 112.306 112.306 113.941 -1.635 RESID 74 (T): H 7.190 7.190 7.671 -0.481 RESID 75 (L): N 122.319 122.319 121.431 0.888 RESID 75 (L): H 7.735 7.735 7.415 0.320 RESID 76 (R): N 116.956 116.956 123.016 -6.060 RESID 76 (R): H 8.188 8.188 7.897 0.291 RESID 80 (I): N 122.069 122.069 122.204 -0.135 RESID 80 (I): H 7.862 7.862 8.241 -0.379 RESID 81 (Q): N 122.536 122.536 120.317 2.219 RESID 81 (Q): H 8.161 8.161 8.007 0.154 RESID 83 (Q): N 120.732 120.732 122.686 -1.954 RESID 83 (Q): H 8.342 8.342 8.517 -0.175 RESID 84 (G): N 109.358 109.358 108.705 0.653 RESID 84 (G): H 8.310 8.310 8.392 -0.082 RESID 85 (Y): N 120.275 120.275 121.562 -1.287 RESID 85 (Y): H 8.026 8.026 8.222 -0.196 RESID 86 (R): N 123.513 123.513 119.803 3.710 RESID 86 (R): H 8.217 8.217 8.404 -0.187 RESID 87 (G): N 108.952 108.952 112.082 -3.130 RESID 87 (G): H 7.760 7.760 8.479 -0.719 RESID 88 (K): N 120.704 120.704 119.857 0.847 RESID 88 (K): H 8.193 8.193 8.167 0.026 RESID 89 (N): N 119.295 119.295 119.237 0.058 RESID 89 (N): H 8.469 8.469 8.379 0.090 RESID 90 (S): N 116.172 116.172 114.941 1.231 RESID 90 (S): H 8.164 8.164 8.052 0.112 RESID 91 (V): N 121.404 121.404 122.704 -1.300 RESID 91 (V): H 8.076 8.076 8.326 -0.250 RESID 92 (A): N 127.063 127.063 122.263 4.800 RESID 92 (A): H 8.224 8.224 7.516 0.708 RESID 93 (A): N 123.146 123.146 123.498 -0.352 RESID 93 (A): H 8.128 8.128 8.352 -0.224 RESID 94 (R): N 120.040 120.040 121.718 -1.678 RESID 94 (R): H 8.178 8.178 8.698 -0.520 RESID 95 (S): N 118.524 118.524 120.940 -2.416 RESID 95 (S): H 8.325 8.325 8.439 -0.114 RESID 97 (E): N 120.828 120.828 121.137 -0.309 RESID 97 (E): H 8.481 8.481 8.436 0.045 RESID 98 (K): N 122.084 122.084 120.140 1.944 RESID 98 (K): H 8.211 8.211 8.358 -0.147 RESID 99 (A): N 125.318 125.318 122.119 3.199 RESID 99 (A): H 8.280 8.280 7.707 0.573 RESID 100 (S): N 114.843 114.843 113.480 1.363 RESID 100 (S): H 8.262 8.262 7.983 0.279 RESID 101 (N): N 120.169 120.169 121.489 -1.320 RESID 101 (N): H 8.260 8.260 8.217 0.043 RESID 102 (M): N 120.309 120.309 119.384 0.925 RESID 102 (M): H 8.262 8.262 8.429 -0.167 RESID 103 (E): N 121.199 121.199 119.275 1.924 RESID 103 (E): H 8.345 8.345 8.498 -0.153 RESID 104 (N): N 119.139 119.139 118.642 0.497 RESID 104 (N): H 8.385 8.385 8.194 0.191 RESID 105 (N): N 119.640 119.640 120.087 -0.447 RESID 105 (N): H 8.400 8.400 8.548 -0.148 N HA C CA CB H RESID 4 (S): -2.220 ----- ----- ----- ----- -0.322 RESID 5 (L): 1.118 ----- ----- ----- ----- 0.004 RESID 6 (S): -0.260 ----- ----- ----- ----- 0.473 RESID 7 (N): -0.502 ----- ----- ----- ----- -0.090 RESID 8 (F): 3.766 ----- ----- ----- ----- 0.459 RESID 9 (A): -1.800 ----- ----- ----- ----- -0.272 RESID 10 (N): -1.058 ----- ----- ----- ----- -0.225 RESID 11 (V): 0.911 ----- ----- ----- ----- 0.383 RESID 12 (G): -0.564 ----- ----- ----- ----- -0.135 RESID 13 (V): -0.773 ----- ----- ----- ----- 0.219 RESID 14 (G): 2.342 ----- ----- ----- ----- 0.092 RESID 15 (T): -2.676 ----- ----- ----- ----- 0.183 RESID 16 (S): -0.452 ----- ----- ----- ----- -0.109 RESID 17 (S): -1.297 ----- ----- ----- ----- 0.141 RESID 18 (G): 3.217 ----- ----- ----- ----- -0.158 RESID 19 (K): 0.160 ----- ----- ----- ----- 0.287 RESID 20 (Q): 0.186 ----- ----- ----- ----- -0.215 RESID 21 (K): 1.217 ----- ----- ----- ----- 0.090 RESID 22 (R): 1.196 ----- ----- ----- ----- -0.400 RESID 23 (Y): 2.682 ----- ----- ----- ----- -0.157 RESID 24 (K): 0.027 ----- ----- ----- ----- -0.251 RESID 25 (F): 3.347 ----- ----- ----- ----- 0.853 RESID 26 (S): -0.622 ----- ----- ----- ----- 1.018 RESID 27 (A): -0.031 ----- ----- ----- ----- 0.460 RESID 28 (S): -3.116 ----- ----- ----- ----- -0.162 RESID 29 (E): 3.719 ----- ----- ----- ----- 0.512 RESID 30 (D): -0.141 ----- ----- ----- ----- 0.771 RESID 31 (E): 0.097 ----- ----- ----- ----- 0.652 RESID 32 (A): -0.588 ----- ----- ----- ----- 0.105 RESID 33 (I): -1.664 ----- ----- ----- ----- 0.877 RESID 34 (I): 0.826 ----- ----- ----- ----- 0.036 RESID 35 (K): 0.045 ----- ----- ----- ----- 0.712 RESID 36 (G): 2.400 ----- ----- ----- ----- 0.845 RESID 37 (L): -0.361 ----- ----- ----- ----- 0.134 RESID 38 (A): -2.654 ----- ----- ----- ----- -0.736 RESID 39 (R): 0.942 ----- ----- ----- ----- -0.425 RESID 40 (F): 2.106 ----- ----- ----- ----- 0.484 RESID 41 (T): -1.091 ----- ----- ----- ----- -0.414 RESID 42 (K): -2.287 ----- ----- ----- ----- -0.406 RESID 43 (G): 1.638 ----- ----- ----- ----- 0.797 RESID 44 (Q): -0.502 ----- ----- ----- ----- 0.206 RESID 45 (Q): -0.455 ----- ----- ----- ----- 0.652 RESID 46 (R): 0.275 ----- ----- ----- ----- -0.987 RESID 47 (F): -3.599 ----- ----- ----- ----- 0.614 RESID 48 (Q): 3.066 ----- ----- ----- ----- -0.129 RESID 49 (Q): -2.252 ----- ----- ----- ----- 0.024 RESID 50 (I): -0.591 ----- ----- ----- ----- -0.374 RESID 51 (Y): -2.373 ----- ----- ----- ----- 0.448 RESID 52 (Y): -1.307 ----- ----- ----- ----- 0.019 RESID 53 (A): 1.191 ----- ----- ----- ----- 0.663 RESID 54 (Y): -2.440 ----- ----- ----- ----- -0.919 RESID 55 (R): -2.860 ----- ----- ----- ----- -0.668 RESID 56 (S): -2.217 ----- ----- ----- ----- 0.486 RESID 57 (V): 1.349 ----- ----- ----- ----- -0.012 RESID 58 (W): -4.308 ----- ----- ----- ----- -1.503 RESID 59 (H): 5.445 ----- ----- ----- ----- 0.288 RESID 61 (A): 1.375 ----- ----- ----- ----- 0.035 RESID 62 (R): -1.749 ----- ----- ----- ----- -0.222 RESID 63 (T): 1.726 ----- ----- ----- ----- -0.532 RESID 64 (V): -2.873 ----- ----- ----- ----- 0.105 RESID 65 (S): -0.333 ----- ----- ----- ----- 0.082 RESID 66 (Q): -3.133 ----- ----- ----- ----- 0.007 RESID 67 (L): -2.397 ----- ----- ----- ----- -0.035 RESID 68 (Y): 1.447 ----- ----- ----- ----- -0.566 RESID 69 (D): -1.720 ----- ----- ----- ----- 0.961 RESID 70 (H): 0.434 ----- ----- ----- ----- 0.518 RESID 71 (W): -0.400 ----- ----- ----- ----- -0.339 RESID 73 (G): -3.205 ----- ----- ----- ----- -0.026 RESID 74 (T): -1.635 ----- ----- ----- ----- -0.481 RESID 75 (L): 0.888 ----- ----- ----- ----- 0.320 RESID 76 (R): -6.060 ----- ----- ----- ----- 0.291 RESID 80 (I): -0.135 ----- ----- ----- ----- -0.379 RESID 81 (Q): 2.219 ----- ----- ----- ----- 0.154 RESID 83 (Q): -1.954 ----- ----- ----- ----- -0.175 RESID 84 (G): 0.653 ----- ----- ----- ----- -0.082 RESID 85 (Y): -1.287 ----- ----- ----- ----- -0.196 RESID 86 (R): 3.710 ----- ----- ----- ----- -0.187 RESID 87 (G): -3.130 ----- ----- ----- ----- -0.719 RESID 88 (K): 0.847 ----- ----- ----- ----- 0.026 RESID 89 (N): 0.058 ----- ----- ----- ----- 0.090 RESID 90 (S): 1.231 ----- ----- ----- ----- 0.112 RESID 91 (V): -1.300 ----- ----- ----- ----- -0.250 RESID 92 (A): 4.800 ----- ----- ----- ----- 0.708 RESID 93 (A): -0.352 ----- ----- ----- ----- -0.224 RESID 94 (R): -1.678 ----- ----- ----- ----- -0.520 RESID 95 (S): -2.416 ----- ----- ----- ----- -0.114 RESID 97 (E): -0.309 ----- ----- ----- ----- 0.045 RESID 98 (K): 1.944 ----- ----- ----- ----- -0.147 RESID 99 (A): 3.199 ----- ----- ----- ----- 0.573 RESID 100 (S): 1.363 ----- ----- ----- ----- 0.279 RESID 101 (N): -1.320 ----- ----- ----- ----- 0.043 RESID 102 (M): 0.925 ----- ----- ----- ----- -0.167 RESID 103 (E): 1.924 ----- ----- ----- ----- -0.153 RESID 104 (N): 0.497 ----- ----- ----- ----- 0.191 RESID 105 (N): -0.447 ----- ----- ----- ----- -0.148 DATA CS_STAT_INFO N RMS: 2.084 ppm Count: 96 Average Difference: 0.114 +/- 2.092 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 96 Average Difference: -0.046 +/- 0.458 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 105.462 4.389 RESID 3 (G): H 8.585 8.585 8.460 0.125 RESID 4 (S): N 115.542 115.542 114.442 1.100 RESID 4 (S): H 8.129 8.129 7.757 0.372 RESID 5 (L): N 123.929 123.929 120.063 3.866 RESID 5 (L): H 8.315 8.315 8.389 -0.074 RESID 6 (S): N 115.912 115.912 116.042 -0.130 RESID 6 (S): H 8.191 8.191 8.115 0.076 RESID 7 (N): N 120.407 120.407 118.577 1.830 RESID 7 (N): H 8.400 8.400 8.636 -0.236 RESID 8 (F): N 120.059 120.059 122.031 -1.972 RESID 8 (F): H 8.083 8.083 8.748 -0.665 RESID 9 (A): N 124.325 124.325 124.390 -0.065 RESID 9 (A): H 8.072 8.072 8.137 -0.065 RESID 10 (N): N 117.559 117.559 117.982 -0.423 RESID 10 (N): H 8.237 8.237 8.522 -0.285 RESID 11 (V): N 119.391 119.391 123.804 -4.413 RESID 11 (V): H 7.949 7.949 8.438 -0.489 RESID 12 (G): N 112.124 112.124 108.117 4.007 RESID 12 (G): H 8.426 8.426 8.389 0.037 RESID 13 (V): N 118.978 118.978 119.088 -0.110 RESID 13 (V): H 7.980 7.980 8.279 -0.299 RESID 14 (G): N 112.259 112.259 109.594 2.665 RESID 14 (G): H 8.510 8.510 7.994 0.516 RESID 15 (T): N 113.294 113.294 114.348 -1.054 RESID 15 (T): H 8.058 8.058 7.954 0.104 RESID 16 (S): N 118.015 118.015 118.433 -0.418 RESID 16 (S): H 8.409 8.409 8.154 0.255 RESID 17 (S): N 117.642 117.642 118.403 -0.761 RESID 17 (S): H 8.336 8.336 8.105 0.231 RESID 18 (G): N 110.661 110.661 110.150 0.511 RESID 18 (G): H 8.369 8.369 8.718 -0.349 RESID 19 (K): N 120.510 120.510 121.807 -1.297 RESID 19 (K): H 8.105 8.105 7.894 0.211 RESID 20 (Q): N 120.815 120.815 120.678 0.137 RESID 20 (Q): H 8.255 8.255 8.614 -0.359 RESID 21 (K): N 123.190 123.190 123.648 -0.458 RESID 21 (K): H 8.235 8.235 8.671 -0.436 RESID 22 (R): N 122.038 122.038 120.275 1.763 RESID 22 (R): H 8.005 8.005 8.500 -0.495 RESID 23 (Y): N 122.249 122.249 119.817 2.432 RESID 23 (Y): H 8.332 8.332 8.220 0.112 RESID 24 (K): N 125.906 125.906 120.301 5.605 RESID 24 (K): H 8.591 8.591 7.913 0.678 RESID 25 (F): N 124.526 124.526 120.455 4.071 RESID 25 (F): H 8.875 8.875 7.888 0.987 RESID 26 (S): N 121.585 121.585 121.611 -0.026 RESID 26 (S): H 9.536 9.536 9.085 0.451 RESID 27 (A): N 124.035 124.035 125.549 -1.514 RESID 27 (A): H 9.042 9.042 9.033 0.009 RESID 28 (S): N 112.803 112.803 113.433 -0.630 RESID 28 (S): H 8.323 8.323 8.482 -0.159 RESID 29 (E): N 123.527 123.527 121.962 1.565 RESID 29 (E): H 7.860 7.860 8.480 -0.620 RESID 30 (D): N 120.194 120.194 119.706 0.488 RESID 30 (D): H 8.262 8.262 7.603 0.659 RESID 31 (E): N 117.806 117.806 119.505 -1.699 RESID 31 (E): H 8.179 8.179 8.174 0.005 RESID 32 (A): N 121.610 121.610 122.212 -0.602 RESID 32 (A): H 7.639 7.639 7.851 -0.212 RESID 33 (I): N 117.076 117.076 118.430 -1.354 RESID 33 (I): H 8.144 8.144 7.289 0.855 RESID 34 (I): N 118.607 118.607 117.121 1.486 RESID 34 (I): H 7.925 7.925 7.860 0.065 RESID 35 (K): N 120.394 120.394 120.626 -0.232 RESID 35 (K): H 8.578 8.578 7.909 0.669 RESID 36 (G): N 110.322 110.322 107.685 2.637 RESID 36 (G): H 8.866 8.866 8.240 0.626 RESID 37 (L): N 123.178 123.178 123.590 -0.412 RESID 37 (L): H 8.610 8.610 8.609 0.001 RESID 38 (A): N 117.618 117.618 120.173 -2.555 RESID 38 (A): H 7.016 7.016 7.831 -0.815 RESID 39 (R): N 118.101 118.101 115.460 2.641 RESID 39 (R): H 7.274 7.274 7.762 -0.488 RESID 40 (F): N 120.820 120.820 120.309 0.511 RESID 40 (F): H 8.317 8.317 7.586 0.731 RESID 41 (T): N 111.784 111.784 112.600 -0.816 RESID 41 (T): H 7.967 7.967 8.185 -0.218 RESID 42 (K): N 119.745 119.745 122.642 -2.897 RESID 42 (K): H 7.909 7.909 8.798 -0.889 RESID 43 (G): N 109.836 109.836 108.026 1.810 RESID 43 (G): H 8.413 8.413 7.521 0.892 RESID 44 (Q): N 119.385 119.385 118.854 0.531 RESID 44 (Q): H 8.701 8.701 8.474 0.227 RESID 45 (Q): N 117.945 117.945 118.914 -0.969 RESID 45 (Q): H 8.701 8.701 8.508 0.193 RESID 46 (R): N 120.031 120.031 119.379 0.652 RESID 46 (R): H 7.508 7.508 7.508 -0.000 RESID 47 (F): N 114.942 114.942 118.299 -3.357 RESID 47 (F): H 8.192 8.192 7.997 0.195 RESID 48 (Q): N 122.079 122.079 118.653 3.426 RESID 48 (Q): H 7.952 7.952 8.350 -0.398 RESID 49 (Q): N 117.512 117.512 120.066 -2.554 RESID 49 (Q): H 7.873 7.873 8.393 -0.520 RESID 50 (I): N 119.870 119.870 120.323 -0.453 RESID 50 (I): H 8.000 8.000 8.140 -0.140 RESID 51 (Y): N 119.329 119.329 121.886 -2.557 RESID 51 (Y): H 8.349 8.349 8.002 0.347 RESID 52 (Y): N 114.638 114.638 116.546 -1.908 RESID 52 (Y): H 8.042 8.042 7.832 0.210 RESID 53 (A): N 122.239 122.239 120.790 1.449 RESID 53 (A): H 8.332 8.332 7.583 0.749 RESID 54 (Y): N 115.435 115.435 118.749 -3.314 RESID 54 (Y): H 7.358 7.358 8.369 -1.011 RESID 55 (R): N 118.154 118.154 120.255 -2.101 RESID 55 (R): H 6.625 6.625 7.157 -0.532 RESID 56 (S): N 110.807 110.807 114.652 -3.845 RESID 56 (S): H 8.149 8.149 7.643 0.506 RESID 57 (V): N 120.648 120.648 119.976 0.672 RESID 57 (V): H 7.790 7.790 7.762 0.028 RESID 58 (W): N 114.004 114.004 119.895 -5.891 RESID 58 (W): H 5.902 5.902 7.325 -1.423 RESID 59 (H): N 125.034 125.034 117.576 7.458 RESID 59 (H): H 8.658 8.658 8.688 -0.030 RESID 61 (A): N 123.740 123.740 121.254 2.486 RESID 61 (A): H 8.220 8.220 8.343 -0.123 RESID 62 (R): N 120.118 120.118 118.537 1.581 RESID 62 (R): H 8.221 8.221 8.190 0.031 RESID 63 (T): N 114.028 114.028 115.292 -1.264 RESID 63 (T): H 6.860 6.860 7.934 -1.074 RESID 64 (V): N 120.498 120.498 122.095 -1.597 RESID 64 (V): H 8.104 8.104 8.225 -0.121 RESID 65 (S): N 113.818 113.818 114.112 -0.294 RESID 65 (S): H 8.210 8.210 8.185 0.025 RESID 66 (Q): N 119.304 119.304 120.442 -1.138 RESID 66 (Q): H 7.471 7.471 7.724 -0.253 RESID 67 (L): N 118.987 118.987 121.545 -2.558 RESID 67 (L): H 7.724 7.724 7.568 0.156 RESID 68 (Y): N 118.918 118.918 117.464 1.454 RESID 68 (Y): H 7.560 7.560 8.104 -0.544 RESID 69 (D): N 119.021 119.021 120.775 -1.754 RESID 69 (D): H 8.611 8.611 7.594 1.017 RESID 70 (H): N 119.566 119.566 118.493 1.073 RESID 70 (H): H 8.217 8.217 7.652 0.565 RESID 71 (W): N 122.074 122.074 122.556 -0.482 RESID 71 (W): H 8.510 8.510 8.782 -0.272 RESID 73 (G): N 102.171 102.171 104.790 -2.619 RESID 73 (G): H 7.977 7.977 7.792 0.185 RESID 74 (T): N 112.306 112.306 115.505 -3.199 RESID 74 (T): H 7.190 7.190 7.568 -0.378 RESID 75 (L): N 122.319 122.319 120.133 2.186 RESID 75 (L): H 7.735 7.735 7.431 0.304 RESID 76 (R): N 116.956 116.956 115.666 1.290 RESID 76 (R): H 8.188 8.188 6.921 1.267 RESID 80 (I): N 122.069 122.069 118.823 3.246 RESID 80 (I): H 7.862 7.862 7.654 0.208 RESID 81 (Q): N 122.536 122.536 120.278 2.258 RESID 81 (Q): H 8.161 8.161 8.791 -0.630 RESID 83 (Q): N 120.732 120.732 115.186 5.546 RESID 83 (Q): H 8.342 8.342 8.474 -0.132 RESID 84 (G): N 109.358 109.358 109.835 -0.477 RESID 84 (G): H 8.310 8.310 7.919 0.391 RESID 85 (Y): N 120.275 120.275 122.269 -1.994 RESID 85 (Y): H 8.026 8.026 8.500 -0.474 RESID 86 (R): N 123.513 123.513 122.110 1.403 RESID 86 (R): H 8.217 8.217 8.108 0.109 RESID 87 (G): N 108.952 108.952 111.066 -2.114 RESID 87 (G): H 7.760 7.760 8.335 -0.575 RESID 88 (K): N 120.704 120.704 117.739 2.965 RESID 88 (K): H 8.193 8.193 8.229 -0.036 RESID 89 (N): N 119.295 119.295 118.614 0.681 RESID 89 (N): H 8.469 8.469 8.176 0.293 RESID 90 (S): N 116.172 116.172 116.128 0.044 RESID 90 (S): H 8.164 8.164 8.548 -0.384 RESID 91 (V): N 121.404 121.404 122.541 -1.137 RESID 91 (V): H 8.076 8.076 7.909 0.167 RESID 92 (A): N 127.063 127.063 126.606 0.457 RESID 92 (A): H 8.224 8.224 8.241 -0.017 RESID 93 (A): N 123.146 123.146 122.793 0.353 RESID 93 (A): H 8.128 8.128 8.355 -0.227 RESID 94 (R): N 120.040 120.040 122.518 -2.478 RESID 94 (R): H 8.178 8.178 8.752 -0.574 RESID 95 (S): N 118.524 118.524 118.325 0.199 RESID 95 (S): H 8.325 8.325 7.835 0.490 RESID 97 (E): N 120.828 120.828 121.955 -1.127 RESID 97 (E): H 8.481 8.481 8.581 -0.100 RESID 98 (K): N 122.084 122.084 123.242 -1.158 RESID 98 (K): H 8.211 8.211 8.565 -0.354 RESID 99 (A): N 125.318 125.318 121.523 3.795 RESID 99 (A): H 8.280 8.280 8.082 0.198 RESID 100 (S): N 114.843 114.843 116.107 -1.264 RESID 100 (S): H 8.262 8.262 8.277 -0.015 RESID 101 (N): N 120.169 120.169 124.867 -4.698 RESID 101 (N): H 8.260 8.260 8.638 -0.378 RESID 102 (M): N 120.309 120.309 119.961 0.348 RESID 102 (M): H 8.262 8.262 7.918 0.344 RESID 103 (E): N 121.199 121.199 118.071 3.128 RESID 103 (E): H 8.345 8.345 8.888 -0.543 RESID 104 (N): N 119.139 119.139 122.038 -2.899 RESID 104 (N): H 8.385 8.385 8.390 -0.005 RESID 105 (N): N 119.640 119.640 120.051 -0.411 RESID 105 (N): H 8.400 8.400 8.587 -0.187 N HA C CA CB H RESID 4 (S): 1.100 ----- ----- ----- ----- 0.372 RESID 5 (L): 3.866 ----- ----- ----- ----- -0.074 RESID 6 (S): -0.130 ----- ----- ----- ----- 0.076 RESID 7 (N): 1.830 ----- ----- ----- ----- -0.236 RESID 8 (F): -1.972 ----- ----- ----- ----- -0.665 RESID 9 (A): -0.065 ----- ----- ----- ----- -0.065 RESID 10 (N): -0.423 ----- ----- ----- ----- -0.285 RESID 11 (V): -4.413 ----- ----- ----- ----- -0.489 RESID 12 (G): 4.007 ----- ----- ----- ----- 0.037 RESID 13 (V): -0.110 ----- ----- ----- ----- -0.299 RESID 14 (G): 2.665 ----- ----- ----- ----- 0.516 RESID 15 (T): -1.054 ----- ----- ----- ----- 0.104 RESID 16 (S): -0.418 ----- ----- ----- ----- 0.255 RESID 17 (S): -0.761 ----- ----- ----- ----- 0.231 RESID 18 (G): 0.511 ----- ----- ----- ----- -0.349 RESID 19 (K): -1.297 ----- ----- ----- ----- 0.211 RESID 20 (Q): 0.137 ----- ----- ----- ----- -0.359 RESID 21 (K): -0.458 ----- ----- ----- ----- -0.436 RESID 22 (R): 1.763 ----- ----- ----- ----- -0.495 RESID 23 (Y): 2.432 ----- ----- ----- ----- 0.112 RESID 24 (K): 5.605 ----- ----- ----- ----- 0.678 RESID 25 (F): 4.071 ----- ----- ----- ----- 0.987 RESID 26 (S): -0.026 ----- ----- ----- ----- 0.451 RESID 27 (A): -1.514 ----- ----- ----- ----- 0.009 RESID 28 (S): -0.630 ----- ----- ----- ----- -0.159 RESID 29 (E): 1.565 ----- ----- ----- ----- -0.620 RESID 30 (D): 0.488 ----- ----- ----- ----- 0.659 RESID 31 (E): -1.699 ----- ----- ----- ----- 0.005 RESID 32 (A): -0.602 ----- ----- ----- ----- -0.212 RESID 33 (I): -1.354 ----- ----- ----- ----- 0.855 RESID 34 (I): 1.486 ----- ----- ----- ----- 0.065 RESID 35 (K): -0.232 ----- ----- ----- ----- 0.669 RESID 36 (G): 2.637 ----- ----- ----- ----- 0.626 RESID 37 (L): -0.412 ----- ----- ----- ----- 0.001 RESID 38 (A): -2.555 ----- ----- ----- ----- -0.815 RESID 39 (R): 2.641 ----- ----- ----- ----- -0.488 RESID 40 (F): 0.511 ----- ----- ----- ----- 0.731 RESID 41 (T): -0.816 ----- ----- ----- ----- -0.218 RESID 42 (K): -2.897 ----- ----- ----- ----- -0.889 RESID 43 (G): 1.810 ----- ----- ----- ----- 0.892 RESID 44 (Q): 0.531 ----- ----- ----- ----- 0.227 RESID 45 (Q): -0.969 ----- ----- ----- ----- 0.193 RESID 46 (R): 0.652 ----- ----- ----- ----- -0.000 RESID 47 (F): -3.357 ----- ----- ----- ----- 0.195 RESID 48 (Q): 3.426 ----- ----- ----- ----- -0.398 RESID 49 (Q): -2.554 ----- ----- ----- ----- -0.520 RESID 50 (I): -0.453 ----- ----- ----- ----- -0.140 RESID 51 (Y): -2.557 ----- ----- ----- ----- 0.347 RESID 52 (Y): -1.908 ----- ----- ----- ----- 0.210 RESID 53 (A): 1.449 ----- ----- ----- ----- 0.749 RESID 54 (Y): -3.314 ----- ----- ----- ----- -1.011 RESID 55 (R): -2.101 ----- ----- ----- ----- -0.532 RESID 56 (S): -3.845 ----- ----- ----- ----- 0.506 RESID 57 (V): 0.672 ----- ----- ----- ----- 0.028 RESID 58 (W): -5.891 ----- ----- ----- ----- -1.423 RESID 59 (H): 7.458 ----- ----- ----- ----- -0.030 RESID 61 (A): 2.486 ----- ----- ----- ----- -0.123 RESID 62 (R): 1.581 ----- ----- ----- ----- 0.031 RESID 63 (T): -1.264 ----- ----- ----- ----- -1.074 RESID 64 (V): -1.597 ----- ----- ----- ----- -0.121 RESID 65 (S): -0.294 ----- ----- ----- ----- 0.025 RESID 66 (Q): -1.138 ----- ----- ----- ----- -0.253 RESID 67 (L): -2.558 ----- ----- ----- ----- 0.156 RESID 68 (Y): 1.454 ----- ----- ----- ----- -0.544 RESID 69 (D): -1.754 ----- ----- ----- ----- 1.017 RESID 70 (H): 1.073 ----- ----- ----- ----- 0.565 RESID 71 (W): -0.482 ----- ----- ----- ----- -0.272 RESID 73 (G): -2.619 ----- ----- ----- ----- 0.185 RESID 74 (T): -3.199 ----- ----- ----- ----- -0.378 RESID 75 (L): 2.186 ----- ----- ----- ----- 0.304 RESID 76 (R): 1.290 ----- ----- ----- ----- 1.267 RESID 80 (I): 3.246 ----- ----- ----- ----- 0.208 RESID 81 (Q): 2.258 ----- ----- ----- ----- -0.630 RESID 83 (Q): 5.546 ----- ----- ----- ----- -0.132 RESID 84 (G): -0.477 ----- ----- ----- ----- 0.391 RESID 85 (Y): -1.994 ----- ----- ----- ----- -0.474 RESID 86 (R): 1.403 ----- ----- ----- ----- 0.109 RESID 87 (G): -2.114 ----- ----- ----- ----- -0.575 RESID 88 (K): 2.965 ----- ----- ----- ----- -0.036 RESID 89 (N): 0.681 ----- ----- ----- ----- 0.293 RESID 90 (S): 0.044 ----- ----- ----- ----- -0.384 RESID 91 (V): -1.137 ----- ----- ----- ----- 0.167 RESID 92 (A): 0.457 ----- ----- ----- ----- -0.017 RESID 93 (A): 0.353 ----- ----- ----- ----- -0.227 RESID 94 (R): -2.478 ----- ----- ----- ----- -0.574 RESID 95 (S): 0.199 ----- ----- ----- ----- 0.490 RESID 97 (E): -1.127 ----- ----- ----- ----- -0.100 RESID 98 (K): -1.158 ----- ----- ----- ----- -0.354 RESID 99 (A): 3.795 ----- ----- ----- ----- 0.198 RESID 100 (S): -1.264 ----- ----- ----- ----- -0.015 RESID 101 (N): -4.698 ----- ----- ----- ----- -0.378 RESID 102 (M): 0.348 ----- ----- ----- ----- 0.344 RESID 103 (E): 3.128 ----- ----- ----- ----- -0.543 RESID 104 (N): -2.899 ----- ----- ----- ----- -0.005 RESID 105 (N): -0.411 ----- ----- ----- ----- -0.187 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 96 Average Difference: -0.070 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 96 Average Difference: 0.018 +/- 0.481 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 108.229 1.622 RESID 3 (G): H 8.585 8.585 7.941 0.644 RESID 4 (S): N 115.542 115.542 114.560 0.982 RESID 4 (S): H 8.129 8.129 8.167 -0.038 RESID 5 (L): N 123.929 123.929 123.214 0.715 RESID 5 (L): H 8.315 8.315 8.685 -0.370 RESID 6 (S): N 115.912 115.912 114.732 1.180 RESID 6 (S): H 8.191 8.191 8.426 -0.235 RESID 7 (N): N 120.407 120.407 119.453 0.954 RESID 7 (N): H 8.400 8.400 8.189 0.211 RESID 8 (F): N 120.059 120.059 121.504 -1.445 RESID 8 (F): H 8.083 8.083 7.656 0.427 RESID 9 (A): N 124.325 124.325 122.942 1.383 RESID 9 (A): H 8.072 8.072 8.595 -0.523 RESID 10 (N): N 117.559 117.559 117.692 -0.133 RESID 10 (N): H 8.237 8.237 8.072 0.165 RESID 11 (V): N 119.391 119.391 118.478 0.913 RESID 11 (V): H 7.949 7.949 8.827 -0.878 RESID 12 (G): N 112.124 112.124 114.115 -1.991 RESID 12 (G): H 8.426 8.426 8.076 0.350 RESID 13 (V): N 118.978 118.978 119.861 -0.883 RESID 13 (V): H 7.980 7.980 8.211 -0.231 RESID 14 (G): N 112.259 112.259 112.870 -0.611 RESID 14 (G): H 8.510 8.510 8.741 -0.231 RESID 15 (T): N 113.294 113.294 112.879 0.415 RESID 15 (T): H 8.058 8.058 7.927 0.131 RESID 16 (S): N 118.015 118.015 120.838 -2.823 RESID 16 (S): H 8.409 8.409 8.450 -0.041 RESID 17 (S): N 117.642 117.642 113.882 3.760 RESID 17 (S): H 8.336 8.336 7.610 0.726 RESID 18 (G): N 110.661 110.661 109.798 0.863 RESID 18 (G): H 8.369 8.369 8.343 0.026 RESID 19 (K): N 120.510 120.510 119.691 0.819 RESID 19 (K): H 8.105 8.105 8.456 -0.351 RESID 20 (Q): N 120.815 120.815 116.999 3.816 RESID 20 (Q): H 8.255 8.255 7.844 0.411 RESID 21 (K): N 123.190 123.190 121.808 1.382 RESID 21 (K): H 8.235 8.235 8.199 0.036 RESID 22 (R): N 122.038 122.038 120.655 1.383 RESID 22 (R): H 8.005 8.005 8.881 -0.876 RESID 23 (Y): N 122.249 122.249 118.778 3.471 RESID 23 (Y): H 8.332 8.332 8.288 0.044 RESID 24 (K): N 125.906 125.906 118.577 7.329 RESID 24 (K): H 8.591 8.591 7.849 0.742 RESID 25 (F): N 124.526 124.526 122.456 2.070 RESID 25 (F): H 8.875 8.875 8.224 0.651 RESID 26 (S): N 121.585 121.585 120.161 1.424 RESID 26 (S): H 9.536 9.536 7.894 1.642 RESID 27 (A): N 124.035 124.035 123.215 0.820 RESID 27 (A): H 9.042 9.042 8.261 0.781 RESID 28 (S): N 112.803 112.803 116.199 -3.396 RESID 28 (S): H 8.323 8.323 8.412 -0.089 RESID 29 (E): N 123.527 123.527 120.263 3.264 RESID 29 (E): H 7.860 7.860 7.535 0.325 RESID 30 (D): N 120.194 120.194 119.708 0.486 RESID 30 (D): H 8.262 8.262 7.850 0.412 RESID 31 (E): N 117.806 117.806 119.046 -1.240 RESID 31 (E): H 8.179 8.179 7.578 0.601 RESID 32 (A): N 121.610 121.610 122.167 -0.557 RESID 32 (A): H 7.639 7.639 7.727 -0.088 RESID 33 (I): N 117.076 117.076 118.553 -1.477 RESID 33 (I): H 8.144 8.144 7.451 0.693 RESID 34 (I): N 118.607 118.607 117.922 0.685 RESID 34 (I): H 7.925 7.925 7.851 0.074 RESID 35 (K): N 120.394 120.394 120.839 -0.445 RESID 35 (K): H 8.578 8.578 7.943 0.635 RESID 36 (G): N 110.322 110.322 107.455 2.867 RESID 36 (G): H 8.866 8.866 7.946 0.920 RESID 37 (L): N 123.178 123.178 121.653 1.525 RESID 37 (L): H 8.610 8.610 8.332 0.278 RESID 38 (A): N 117.618 117.618 119.875 -2.257 RESID 38 (A): H 7.016 7.016 7.516 -0.500 RESID 39 (R): N 118.101 118.101 116.189 1.912 RESID 39 (R): H 7.274 7.274 7.446 -0.172 RESID 40 (F): N 120.820 120.820 120.726 0.094 RESID 40 (F): H 8.317 8.317 8.581 -0.264 RESID 41 (T): N 111.784 111.784 115.123 -3.339 RESID 41 (T): H 7.967 7.967 8.785 -0.818 RESID 42 (K): N 119.745 119.745 122.435 -2.690 RESID 42 (K): H 7.909 7.909 8.724 -0.815 RESID 43 (G): N 109.836 109.836 107.599 2.237 RESID 43 (G): H 8.413 8.413 7.595 0.818 RESID 44 (Q): N 119.385 119.385 117.645 1.740 RESID 44 (Q): H 8.701 8.701 8.374 0.327 RESID 45 (Q): N 117.945 117.945 120.519 -2.574 RESID 45 (Q): H 8.701 8.701 8.565 0.136 RESID 46 (R): N 120.031 120.031 120.705 -0.674 RESID 46 (R): H 7.508 7.508 8.135 -0.627 RESID 47 (F): N 114.942 114.942 116.854 -1.912 RESID 47 (F): H 8.192 8.192 7.683 0.509 RESID 48 (Q): N 122.079 122.079 118.279 3.800 RESID 48 (Q): H 7.952 7.952 7.959 -0.007 RESID 49 (Q): N 117.512 117.512 119.804 -2.292 RESID 49 (Q): H 7.873 7.873 7.807 0.066 RESID 50 (I): N 119.870 119.870 120.362 -0.492 RESID 50 (I): H 8.000 8.000 8.419 -0.419 RESID 51 (Y): N 119.329 119.329 121.653 -2.324 RESID 51 (Y): H 8.349 8.349 7.782 0.567 RESID 52 (Y): N 114.638 114.638 117.221 -2.583 RESID 52 (Y): H 8.042 8.042 7.701 0.341 RESID 53 (A): N 122.239 122.239 122.146 0.093 RESID 53 (A): H 8.332 8.332 7.911 0.421 RESID 54 (Y): N 115.435 115.435 117.646 -2.211 RESID 54 (Y): H 7.358 7.358 8.172 -0.814 RESID 55 (R): N 118.154 118.154 121.806 -3.652 RESID 55 (R): H 6.625 6.625 7.255 -0.630 RESID 56 (S): N 110.807 110.807 117.412 -6.605 RESID 56 (S): H 8.149 8.149 7.952 0.197 RESID 57 (V): N 120.648 120.648 123.388 -2.740 RESID 57 (V): H 7.790 7.790 7.021 0.769 RESID 58 (W): N 114.004 114.004 120.111 -6.107 RESID 58 (W): H 5.902 5.902 7.981 -2.079 RESID 59 (H): N 125.034 125.034 120.867 4.167 RESID 59 (H): H 8.658 8.658 8.622 0.036 RESID 61 (A): N 123.740 123.740 123.825 -0.085 RESID 61 (A): H 8.220 8.220 8.353 -0.133 RESID 62 (R): N 120.118 120.118 120.505 -0.387 RESID 62 (R): H 8.221 8.221 8.726 -0.505 RESID 63 (T): N 114.028 114.028 117.681 -3.653 RESID 63 (T): H 6.860 6.860 8.574 -1.714 RESID 64 (V): N 120.498 120.498 123.137 -2.639 RESID 64 (V): H 8.104 8.104 8.315 -0.211 RESID 65 (S): N 113.818 113.818 114.028 -0.210 RESID 65 (S): H 8.210 8.210 8.299 -0.089 RESID 66 (Q): N 119.304 119.304 119.873 -0.569 RESID 66 (Q): H 7.471 7.471 7.651 -0.180 RESID 67 (L): N 118.987 118.987 121.327 -2.340 RESID 67 (L): H 7.724 7.724 6.989 0.735 RESID 68 (Y): N 118.918 118.918 117.285 1.633 RESID 68 (Y): H 7.560 7.560 8.011 -0.451 RESID 69 (D): N 119.021 119.021 120.178 -1.157 RESID 69 (D): H 8.611 8.611 7.792 0.819 RESID 70 (H): N 119.566 119.566 116.367 3.199 RESID 70 (H): H 8.217 8.217 7.937 0.280 RESID 71 (W): N 122.074 122.074 123.521 -1.447 RESID 71 (W): H 8.510 8.510 8.518 -0.008 RESID 73 (G): N 102.171 102.171 106.182 -4.011 RESID 73 (G): H 7.977 7.977 7.976 0.001 RESID 74 (T): N 112.306 112.306 116.269 -3.963 RESID 74 (T): H 7.190 7.190 7.647 -0.457 RESID 75 (L): N 122.319 122.319 120.803 1.516 RESID 75 (L): H 7.735 7.735 7.229 0.506 RESID 76 (R): N 116.956 116.956 117.878 -0.922 RESID 76 (R): H 8.188 8.188 7.259 0.929 RESID 80 (I): N 122.069 122.069 122.290 -0.221 RESID 80 (I): H 7.862 7.862 8.074 -0.212 RESID 81 (Q): N 122.536 122.536 124.676 -2.140 RESID 81 (Q): H 8.161 8.161 8.401 -0.240 RESID 83 (Q): N 120.732 120.732 120.531 0.201 RESID 83 (Q): H 8.342 8.342 8.562 -0.220 RESID 84 (G): N 109.358 109.358 108.788 0.570 RESID 84 (G): H 8.310 8.310 8.486 -0.176 RESID 85 (Y): N 120.275 120.275 120.067 0.208 RESID 85 (Y): H 8.026 8.026 8.498 -0.472 RESID 86 (R): N 123.513 123.513 120.813 2.700 RESID 86 (R): H 8.217 8.217 7.902 0.315 RESID 87 (G): N 108.952 108.952 110.297 -1.345 RESID 87 (G): H 7.760 7.760 8.322 -0.562 RESID 88 (K): N 120.704 120.704 121.502 -0.798 RESID 88 (K): H 8.193 8.193 8.012 0.181 RESID 89 (N): N 119.295 119.295 119.862 -0.567 RESID 89 (N): H 8.469 8.469 8.030 0.439 RESID 90 (S): N 116.172 116.172 115.420 0.752 RESID 90 (S): H 8.164 8.164 8.411 -0.247 RESID 91 (V): N 121.404 121.404 117.827 3.577 RESID 91 (V): H 8.076 8.076 8.259 -0.183 RESID 92 (A): N 127.063 127.063 130.795 -3.732 RESID 92 (A): H 8.224 8.224 8.479 -0.255 RESID 93 (A): N 123.146 123.146 125.541 -2.395 RESID 93 (A): H 8.128 8.128 8.210 -0.082 RESID 94 (R): N 120.040 120.040 123.913 -3.873 RESID 94 (R): H 8.178 8.178 8.758 -0.580 RESID 95 (S): N 118.524 118.524 114.235 4.289 RESID 95 (S): H 8.325 8.325 8.242 0.083 RESID 97 (E): N 120.828 120.828 120.505 0.323 RESID 97 (E): H 8.481 8.481 8.171 0.310 RESID 98 (K): N 122.084 122.084 121.131 0.953 RESID 98 (K): H 8.211 8.211 8.563 -0.352 RESID 99 (A): N 125.318 125.318 126.254 -0.936 RESID 99 (A): H 8.280 8.280 8.640 -0.360 RESID 100 (S): N 114.843 114.843 113.971 0.872 RESID 100 (S): H 8.262 8.262 8.551 -0.289 RESID 101 (N): N 120.169 120.169 119.337 0.832 RESID 101 (N): H 8.260 8.260 7.939 0.321 RESID 102 (M): N 120.309 120.309 118.355 1.954 RESID 102 (M): H 8.262 8.262 8.235 0.027 RESID 103 (E): N 121.199 121.199 121.886 -0.687 RESID 103 (E): H 8.345 8.345 8.458 -0.113 RESID 104 (N): N 119.139 119.139 120.326 -1.187 RESID 104 (N): H 8.385 8.385 9.007 -0.622 RESID 105 (N): N 119.640 119.640 118.289 1.351 RESID 105 (N): H 8.400 8.400 8.860 -0.460 N HA C CA CB H RESID 4 (S): 0.982 ----- ----- ----- ----- -0.038 RESID 5 (L): 0.715 ----- ----- ----- ----- -0.370 RESID 6 (S): 1.180 ----- ----- ----- ----- -0.235 RESID 7 (N): 0.954 ----- ----- ----- ----- 0.211 RESID 8 (F): -1.445 ----- ----- ----- ----- 0.427 RESID 9 (A): 1.383 ----- ----- ----- ----- -0.523 RESID 10 (N): -0.133 ----- ----- ----- ----- 0.165 RESID 11 (V): 0.913 ----- ----- ----- ----- -0.878 RESID 12 (G): -1.991 ----- ----- ----- ----- 0.350 RESID 13 (V): -0.883 ----- ----- ----- ----- -0.231 RESID 14 (G): -0.611 ----- ----- ----- ----- -0.231 RESID 15 (T): 0.415 ----- ----- ----- ----- 0.131 RESID 16 (S): -2.823 ----- ----- ----- ----- -0.041 RESID 17 (S): 3.760 ----- ----- ----- ----- 0.726 RESID 18 (G): 0.863 ----- ----- ----- ----- 0.026 RESID 19 (K): 0.819 ----- ----- ----- ----- -0.351 RESID 20 (Q): 3.816 ----- ----- ----- ----- 0.411 RESID 21 (K): 1.382 ----- ----- ----- ----- 0.036 RESID 22 (R): 1.383 ----- ----- ----- ----- -0.876 RESID 23 (Y): 3.471 ----- ----- ----- ----- 0.044 RESID 24 (K): 7.329 ----- ----- ----- ----- 0.742 RESID 25 (F): 2.070 ----- ----- ----- ----- 0.651 RESID 26 (S): 1.424 ----- ----- ----- ----- 1.642 RESID 27 (A): 0.820 ----- ----- ----- ----- 0.781 RESID 28 (S): -3.396 ----- ----- ----- ----- -0.089 RESID 29 (E): 3.264 ----- ----- ----- ----- 0.325 RESID 30 (D): 0.486 ----- ----- ----- ----- 0.412 RESID 31 (E): -1.240 ----- ----- ----- ----- 0.601 RESID 32 (A): -0.557 ----- ----- ----- ----- -0.088 RESID 33 (I): -1.477 ----- ----- ----- ----- 0.693 RESID 34 (I): 0.685 ----- ----- ----- ----- 0.074 RESID 35 (K): -0.445 ----- ----- ----- ----- 0.635 RESID 36 (G): 2.867 ----- ----- ----- ----- 0.920 RESID 37 (L): 1.525 ----- ----- ----- ----- 0.278 RESID 38 (A): -2.257 ----- ----- ----- ----- -0.500 RESID 39 (R): 1.912 ----- ----- ----- ----- -0.172 RESID 40 (F): 0.094 ----- ----- ----- ----- -0.264 RESID 41 (T): -3.339 ----- ----- ----- ----- -0.818 RESID 42 (K): -2.690 ----- ----- ----- ----- -0.815 RESID 43 (G): 2.237 ----- ----- ----- ----- 0.818 RESID 44 (Q): 1.740 ----- ----- ----- ----- 0.327 RESID 45 (Q): -2.574 ----- ----- ----- ----- 0.136 RESID 46 (R): -0.674 ----- ----- ----- ----- -0.627 RESID 47 (F): -1.912 ----- ----- ----- ----- 0.509 RESID 48 (Q): 3.800 ----- ----- ----- ----- -0.007 RESID 49 (Q): -2.292 ----- ----- ----- ----- 0.066 RESID 50 (I): -0.492 ----- ----- ----- ----- -0.419 RESID 51 (Y): -2.324 ----- ----- ----- ----- 0.567 RESID 52 (Y): -2.583 ----- ----- ----- ----- 0.341 RESID 53 (A): 0.093 ----- ----- ----- ----- 0.421 RESID 54 (Y): -2.211 ----- ----- ----- ----- -0.814 RESID 55 (R): -3.652 ----- ----- ----- ----- -0.630 RESID 56 (S): -6.605 ----- ----- ----- ----- 0.197 RESID 57 (V): -2.740 ----- ----- ----- ----- 0.769 RESID 58 (W): -6.107 ----- ----- ----- ----- -2.079 RESID 59 (H): 4.167 ----- ----- ----- ----- 0.036 RESID 61 (A): -0.085 ----- ----- ----- ----- -0.133 RESID 62 (R): -0.387 ----- ----- ----- ----- -0.505 RESID 63 (T): -3.653 ----- ----- ----- ----- -1.714 RESID 64 (V): -2.639 ----- ----- ----- ----- -0.211 RESID 65 (S): -0.210 ----- ----- ----- ----- -0.089 RESID 66 (Q): -0.569 ----- ----- ----- ----- -0.180 RESID 67 (L): -2.340 ----- ----- ----- ----- 0.735 RESID 68 (Y): 1.633 ----- ----- ----- ----- -0.451 RESID 69 (D): -1.157 ----- ----- ----- ----- 0.819 RESID 70 (H): 3.199 ----- ----- ----- ----- 0.280 RESID 71 (W): -1.447 ----- ----- ----- ----- -0.008 RESID 73 (G): -4.011 ----- ----- ----- ----- 0.001 RESID 74 (T): -3.963 ----- ----- ----- ----- -0.457 RESID 75 (L): 1.516 ----- ----- ----- ----- 0.506 RESID 76 (R): -0.922 ----- ----- ----- ----- 0.929 RESID 80 (I): -0.221 ----- ----- ----- ----- -0.212 RESID 81 (Q): -2.140 ----- ----- ----- ----- -0.240 RESID 83 (Q): 0.201 ----- ----- ----- ----- -0.220 RESID 84 (G): 0.570 ----- ----- ----- ----- -0.176 RESID 85 (Y): 0.208 ----- ----- ----- ----- -0.472 RESID 86 (R): 2.700 ----- ----- ----- ----- 0.315 RESID 87 (G): -1.345 ----- ----- ----- ----- -0.562 RESID 88 (K): -0.798 ----- ----- ----- ----- 0.181 RESID 89 (N): -0.567 ----- ----- ----- ----- 0.439 RESID 90 (S): 0.752 ----- ----- ----- ----- -0.247 RESID 91 (V): 3.577 ----- ----- ----- ----- -0.183 RESID 92 (A): -3.732 ----- ----- ----- ----- -0.255 RESID 93 (A): -2.395 ----- ----- ----- ----- -0.082 RESID 94 (R): -3.873 ----- ----- ----- ----- -0.580 RESID 95 (S): 4.289 ----- ----- ----- ----- 0.083 RESID 97 (E): 0.323 ----- ----- ----- ----- 0.310 RESID 98 (K): 0.953 ----- ----- ----- ----- -0.352 RESID 99 (A): -0.936 ----- ----- ----- ----- -0.360 RESID 100 (S): 0.872 ----- ----- ----- ----- -0.289 RESID 101 (N): 0.832 ----- ----- ----- ----- 0.321 RESID 102 (M): 1.954 ----- ----- ----- ----- 0.027 RESID 103 (E): -0.687 ----- ----- ----- ----- -0.113 RESID 104 (N): -1.187 ----- ----- ----- ----- -0.622 RESID 105 (N): 1.351 ----- ----- ----- ----- -0.460 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 96 Average Difference: 0.142 +/- 2.382 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 96 Average Difference: 0.002 +/- 0.555 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 111.901 -2.050 RESID 3 (G): H 8.585 8.585 8.149 0.436 RESID 4 (S): N 115.542 115.542 116.788 -1.246 RESID 4 (S): H 8.129 8.129 8.087 0.042 RESID 5 (L): N 123.929 123.929 123.731 0.198 RESID 5 (L): H 8.315 8.315 8.286 0.029 RESID 6 (S): N 115.912 115.912 120.772 -4.860 RESID 6 (S): H 8.191 8.191 8.487 -0.296 RESID 7 (N): N 120.407 120.407 121.466 -1.059 RESID 7 (N): H 8.400 8.400 8.515 -0.115 RESID 8 (F): N 120.059 120.059 118.734 1.325 RESID 8 (F): H 8.083 8.083 8.450 -0.367 RESID 9 (A): N 124.325 124.325 123.771 0.554 RESID 9 (A): H 8.072 8.072 8.355 -0.283 RESID 10 (N): N 117.559 117.559 117.925 -0.366 RESID 10 (N): H 8.237 8.237 8.429 -0.192 RESID 11 (V): N 119.391 119.391 118.391 1.000 RESID 11 (V): H 7.949 7.949 7.825 0.124 RESID 12 (G): N 112.124 112.124 116.179 -4.055 RESID 12 (G): H 8.426 8.426 8.593 -0.167 RESID 13 (V): N 118.978 118.978 122.900 -3.922 RESID 13 (V): H 7.980 7.980 7.952 0.028 RESID 14 (G): N 112.259 112.259 111.828 0.431 RESID 14 (G): H 8.510 8.510 8.579 -0.069 RESID 15 (T): N 113.294 113.294 117.052 -3.758 RESID 15 (T): H 8.058 8.058 8.111 -0.053 RESID 16 (S): N 118.015 118.015 116.999 1.016 RESID 16 (S): H 8.409 8.409 8.030 0.379 RESID 17 (S): N 117.642 117.642 117.545 0.097 RESID 17 (S): H 8.336 8.336 8.946 -0.610 RESID 18 (G): N 110.661 110.661 110.933 -0.272 RESID 18 (G): H 8.369 8.369 8.235 0.134 RESID 19 (K): N 120.510 120.510 119.107 1.403 RESID 19 (K): H 8.105 8.105 8.229 -0.124 RESID 20 (Q): N 120.815 120.815 120.982 -0.167 RESID 20 (Q): H 8.255 8.255 8.348 -0.093 RESID 21 (K): N 123.190 123.190 122.671 0.519 RESID 21 (K): H 8.235 8.235 8.593 -0.358 RESID 22 (R): N 122.038 122.038 122.260 -0.222 RESID 22 (R): H 8.005 8.005 8.399 -0.394 RESID 23 (Y): N 122.249 122.249 117.961 4.288 RESID 23 (Y): H 8.332 8.332 8.144 0.188 RESID 24 (K): N 125.906 125.906 120.853 5.053 RESID 24 (K): H 8.591 8.591 8.442 0.149 RESID 25 (F): N 124.526 124.526 123.055 1.471 RESID 25 (F): H 8.875 8.875 8.683 0.192 RESID 26 (S): N 121.585 121.585 121.959 -0.374 RESID 26 (S): H 9.536 9.536 9.115 0.421 RESID 27 (A): N 124.035 124.035 123.766 0.269 RESID 27 (A): H 9.042 9.042 8.563 0.479 RESID 28 (S): N 112.803 112.803 116.231 -3.428 RESID 28 (S): H 8.323 8.323 8.373 -0.050 RESID 29 (E): N 123.527 123.527 121.218 2.309 RESID 29 (E): H 7.860 7.860 7.718 0.142 RESID 30 (D): N 120.194 120.194 119.475 0.719 RESID 30 (D): H 8.262 8.262 7.604 0.658 RESID 31 (E): N 117.806 117.806 118.162 -0.356 RESID 31 (E): H 8.179 8.179 7.624 0.555 RESID 32 (A): N 121.610 121.610 122.093 -0.483 RESID 32 (A): H 7.639 7.639 7.530 0.109 RESID 33 (I): N 117.076 117.076 118.459 -1.383 RESID 33 (I): H 8.144 8.144 7.289 0.855 RESID 34 (I): N 118.607 118.607 117.977 0.630 RESID 34 (I): H 7.925 7.925 8.103 -0.178 RESID 35 (K): N 120.394 120.394 120.555 -0.161 RESID 35 (K): H 8.578 8.578 7.847 0.731 RESID 36 (G): N 110.322 110.322 107.821 2.501 RESID 36 (G): H 8.866 8.866 7.833 1.033 RESID 37 (L): N 123.178 123.178 120.940 2.238 RESID 37 (L): H 8.610 8.610 7.945 0.665 RESID 38 (A): N 117.618 117.618 119.255 -1.637 RESID 38 (A): H 7.016 7.016 7.563 -0.547 RESID 39 (R): N 118.101 118.101 117.334 0.767 RESID 39 (R): H 7.274 7.274 7.325 -0.051 RESID 40 (F): N 120.820 120.820 115.110 5.710 RESID 40 (F): H 8.317 8.317 7.826 0.491 RESID 41 (T): N 111.784 111.784 116.114 -4.330 RESID 41 (T): H 7.967 7.967 8.621 -0.654 RESID 42 (K): N 119.745 119.745 123.666 -3.921 RESID 42 (K): H 7.909 7.909 8.264 -0.355 RESID 43 (G): N 109.836 109.836 107.161 2.675 RESID 43 (G): H 8.413 8.413 7.960 0.453 RESID 44 (Q): N 119.385 119.385 118.000 1.385 RESID 44 (Q): H 8.701 8.701 8.349 0.352 RESID 45 (Q): N 117.945 117.945 114.882 3.063 RESID 45 (Q): H 8.701 8.701 8.073 0.628 RESID 46 (R): N 120.031 120.031 120.856 -0.825 RESID 46 (R): H 7.508 7.508 7.880 -0.372 RESID 47 (F): N 114.942 114.942 116.935 -1.993 RESID 47 (F): H 8.192 8.192 7.377 0.815 RESID 48 (Q): N 122.079 122.079 118.447 3.632 RESID 48 (Q): H 7.952 7.952 8.033 -0.081 RESID 49 (Q): N 117.512 117.512 119.532 -2.020 RESID 49 (Q): H 7.873 7.873 7.908 -0.035 RESID 50 (I): N 119.870 119.870 120.665 -0.795 RESID 50 (I): H 8.000 8.000 8.776 -0.776 RESID 51 (Y): N 119.329 119.329 122.298 -2.969 RESID 51 (Y): H 8.349 8.349 7.993 0.356 RESID 52 (Y): N 114.638 114.638 115.989 -1.351 RESID 52 (Y): H 8.042 8.042 8.117 -0.075 RESID 53 (A): N 122.239 122.239 122.777 -0.538 RESID 53 (A): H 8.332 8.332 7.891 0.441 RESID 54 (Y): N 115.435 115.435 115.421 0.014 RESID 54 (Y): H 7.358 7.358 8.355 -0.997 RESID 55 (R): N 118.154 118.154 121.836 -3.682 RESID 55 (R): H 6.625 6.625 7.323 -0.698 RESID 56 (S): N 110.807 110.807 118.660 -7.853 RESID 56 (S): H 8.149 8.149 8.327 -0.178 RESID 57 (V): N 120.648 120.648 118.900 1.748 RESID 57 (V): H 7.790 7.790 7.700 0.090 RESID 58 (W): N 114.004 114.004 120.257 -6.253 RESID 58 (W): H 5.902 5.902 7.740 -1.838 RESID 59 (H): N 125.034 125.034 122.999 2.035 RESID 59 (H): H 8.658 8.658 8.302 0.356 RESID 61 (A): N 123.740 123.740 125.363 -1.623 RESID 61 (A): H 8.220 8.220 8.392 -0.172 RESID 62 (R): N 120.118 120.118 117.852 2.266 RESID 62 (R): H 8.221 8.221 7.604 0.617 RESID 63 (T): N 114.028 114.028 113.448 0.580 RESID 63 (T): H 6.860 6.860 8.193 -1.333 RESID 64 (V): N 120.498 120.498 123.821 -3.323 RESID 64 (V): H 8.104 8.104 8.432 -0.328 RESID 65 (S): N 113.818 113.818 114.470 -0.652 RESID 65 (S): H 8.210 8.210 8.172 0.038 RESID 66 (Q): N 119.304 119.304 120.582 -1.278 RESID 66 (Q): H 7.471 7.471 7.476 -0.005 RESID 67 (L): N 118.987 118.987 121.577 -2.590 RESID 67 (L): H 7.724 7.724 8.000 -0.276 RESID 68 (Y): N 118.918 118.918 117.401 1.517 RESID 68 (Y): H 7.560 7.560 8.147 -0.587 RESID 69 (D): N 119.021 119.021 120.586 -1.565 RESID 69 (D): H 8.611 8.611 7.585 1.026 RESID 70 (H): N 119.566 119.566 118.279 1.287 RESID 70 (H): H 8.217 8.217 7.587 0.630 RESID 71 (W): N 122.074 122.074 122.240 -0.166 RESID 71 (W): H 8.510 8.510 8.733 -0.223 RESID 73 (G): N 102.171 102.171 105.721 -3.550 RESID 73 (G): H 7.977 7.977 7.938 0.039 RESID 74 (T): N 112.306 112.306 113.166 -0.860 RESID 74 (T): H 7.190 7.190 7.500 -0.310 RESID 75 (L): N 122.319 122.319 121.805 0.514 RESID 75 (L): H 7.735 7.735 7.516 0.219 RESID 76 (R): N 116.956 116.956 115.524 1.432 RESID 76 (R): H 8.188 8.188 7.597 0.591 RESID 80 (I): N 122.069 122.069 116.309 5.760 RESID 80 (I): H 7.862 7.862 7.820 0.042 RESID 81 (Q): N 122.536 122.536 120.592 1.944 RESID 81 (Q): H 8.161 8.161 8.027 0.135 RESID 83 (Q): N 120.732 120.732 121.596 -0.864 RESID 83 (Q): H 8.342 8.342 8.208 0.134 RESID 84 (G): N 109.358 109.358 111.182 -1.824 RESID 84 (G): H 8.310 8.310 8.366 -0.056 RESID 85 (Y): N 120.275 120.275 121.389 -1.114 RESID 85 (Y): H 8.026 8.026 8.580 -0.554 RESID 86 (R): N 123.513 123.513 120.291 3.222 RESID 86 (R): H 8.217 8.217 8.419 -0.202 RESID 87 (G): N 108.952 108.952 108.762 0.190 RESID 87 (G): H 7.760 7.760 7.902 -0.142 RESID 88 (K): N 120.704 120.704 120.013 0.691 RESID 88 (K): H 8.193 8.193 8.192 0.001 RESID 89 (N): N 119.295 119.295 117.577 1.718 RESID 89 (N): H 8.469 8.469 8.520 -0.051 RESID 90 (S): N 116.172 116.172 114.594 1.578 RESID 90 (S): H 8.164 8.164 8.028 0.136 RESID 91 (V): N 121.404 121.404 121.152 0.252 RESID 91 (V): H 8.076 8.076 8.152 -0.076 RESID 92 (A): N 127.063 127.063 127.263 -0.200 RESID 92 (A): H 8.224 8.224 8.300 -0.076 RESID 93 (A): N 123.146 123.146 125.456 -2.310 RESID 93 (A): H 8.128 8.128 8.295 -0.167 RESID 94 (R): N 120.040 120.040 119.871 0.169 RESID 94 (R): H 8.178 8.178 8.558 -0.380 RESID 95 (S): N 118.524 118.524 117.034 1.490 RESID 95 (S): H 8.325 8.325 8.302 0.023 RESID 97 (E): N 120.828 120.828 122.873 -2.045 RESID 97 (E): H 8.481 8.481 8.223 0.258 RESID 98 (K): N 122.084 122.084 122.693 -0.609 RESID 98 (K): H 8.211 8.211 8.594 -0.383 RESID 99 (A): N 125.318 125.318 125.467 -0.149 RESID 99 (A): H 8.280 8.280 8.069 0.211 RESID 100 (S): N 114.843 114.843 115.555 -0.712 RESID 100 (S): H 8.262 8.262 8.506 -0.244 RESID 101 (N): N 120.169 120.169 119.657 0.512 RESID 101 (N): H 8.260 8.260 8.566 -0.306 RESID 102 (M): N 120.309 120.309 123.658 -3.349 RESID 102 (M): H 8.262 8.262 8.556 -0.294 RESID 103 (E): N 121.199 121.199 119.823 1.376 RESID 103 (E): H 8.345 8.345 8.222 0.123 RESID 104 (N): N 119.139 119.139 116.676 2.463 RESID 104 (N): H 8.385 8.385 8.688 -0.303 RESID 105 (N): N 119.640 119.640 117.562 2.078 RESID 105 (N): H 8.400 8.400 8.315 0.085 N HA C CA CB H RESID 4 (S): -1.246 ----- ----- ----- ----- 0.042 RESID 5 (L): 0.198 ----- ----- ----- ----- 0.029 RESID 6 (S): -4.860 ----- ----- ----- ----- -0.296 RESID 7 (N): -1.059 ----- ----- ----- ----- -0.115 RESID 8 (F): 1.325 ----- ----- ----- ----- -0.367 RESID 9 (A): 0.554 ----- ----- ----- ----- -0.283 RESID 10 (N): -0.366 ----- ----- ----- ----- -0.192 RESID 11 (V): 1.000 ----- ----- ----- ----- 0.124 RESID 12 (G): -4.055 ----- ----- ----- ----- -0.167 RESID 13 (V): -3.922 ----- ----- ----- ----- 0.028 RESID 14 (G): 0.431 ----- ----- ----- ----- -0.069 RESID 15 (T): -3.758 ----- ----- ----- ----- -0.053 RESID 16 (S): 1.016 ----- ----- ----- ----- 0.379 RESID 17 (S): 0.097 ----- ----- ----- ----- -0.610 RESID 18 (G): -0.272 ----- ----- ----- ----- 0.134 RESID 19 (K): 1.403 ----- ----- ----- ----- -0.124 RESID 20 (Q): -0.167 ----- ----- ----- ----- -0.093 RESID 21 (K): 0.519 ----- ----- ----- ----- -0.358 RESID 22 (R): -0.222 ----- ----- ----- ----- -0.394 RESID 23 (Y): 4.288 ----- ----- ----- ----- 0.188 RESID 24 (K): 5.053 ----- ----- ----- ----- 0.149 RESID 25 (F): 1.471 ----- ----- ----- ----- 0.192 RESID 26 (S): -0.374 ----- ----- ----- ----- 0.421 RESID 27 (A): 0.269 ----- ----- ----- ----- 0.479 RESID 28 (S): -3.428 ----- ----- ----- ----- -0.050 RESID 29 (E): 2.309 ----- ----- ----- ----- 0.142 RESID 30 (D): 0.719 ----- ----- ----- ----- 0.658 RESID 31 (E): -0.356 ----- ----- ----- ----- 0.555 RESID 32 (A): -0.483 ----- ----- ----- ----- 0.109 RESID 33 (I): -1.383 ----- ----- ----- ----- 0.855 RESID 34 (I): 0.630 ----- ----- ----- ----- -0.178 RESID 35 (K): -0.161 ----- ----- ----- ----- 0.731 RESID 36 (G): 2.501 ----- ----- ----- ----- 1.033 RESID 37 (L): 2.238 ----- ----- ----- ----- 0.665 RESID 38 (A): -1.637 ----- ----- ----- ----- -0.547 RESID 39 (R): 0.767 ----- ----- ----- ----- -0.051 RESID 40 (F): 5.710 ----- ----- ----- ----- 0.491 RESID 41 (T): -4.330 ----- ----- ----- ----- -0.654 RESID 42 (K): -3.921 ----- ----- ----- ----- -0.355 RESID 43 (G): 2.675 ----- ----- ----- ----- 0.453 RESID 44 (Q): 1.385 ----- ----- ----- ----- 0.352 RESID 45 (Q): 3.063 ----- ----- ----- ----- 0.628 RESID 46 (R): -0.825 ----- ----- ----- ----- -0.372 RESID 47 (F): -1.993 ----- ----- ----- ----- 0.815 RESID 48 (Q): 3.632 ----- ----- ----- ----- -0.081 RESID 49 (Q): -2.020 ----- ----- ----- ----- -0.035 RESID 50 (I): -0.795 ----- ----- ----- ----- -0.776 RESID 51 (Y): -2.969 ----- ----- ----- ----- 0.356 RESID 52 (Y): -1.351 ----- ----- ----- ----- -0.075 RESID 53 (A): -0.538 ----- ----- ----- ----- 0.441 RESID 54 (Y): 0.014 ----- ----- ----- ----- -0.997 RESID 55 (R): -3.682 ----- ----- ----- ----- -0.698 RESID 56 (S): -7.853 ----- ----- ----- ----- -0.178 RESID 57 (V): 1.748 ----- ----- ----- ----- 0.090 RESID 58 (W): -6.253 ----- ----- ----- ----- -1.838 RESID 59 (H): 2.035 ----- ----- ----- ----- 0.356 RESID 61 (A): -1.623 ----- ----- ----- ----- -0.172 RESID 62 (R): 2.266 ----- ----- ----- ----- 0.617 RESID 63 (T): 0.580 ----- ----- ----- ----- -1.333 RESID 64 (V): -3.323 ----- ----- ----- ----- -0.328 RESID 65 (S): -0.652 ----- ----- ----- ----- 0.038 RESID 66 (Q): -1.278 ----- ----- ----- ----- -0.005 RESID 67 (L): -2.590 ----- ----- ----- ----- -0.276 RESID 68 (Y): 1.517 ----- ----- ----- ----- -0.587 RESID 69 (D): -1.565 ----- ----- ----- ----- 1.026 RESID 70 (H): 1.287 ----- ----- ----- ----- 0.630 RESID 71 (W): -0.166 ----- ----- ----- ----- -0.223 RESID 73 (G): -3.550 ----- ----- ----- ----- 0.039 RESID 74 (T): -0.860 ----- ----- ----- ----- -0.310 RESID 75 (L): 0.514 ----- ----- ----- ----- 0.219 RESID 76 (R): 1.432 ----- ----- ----- ----- 0.591 RESID 80 (I): 5.760 ----- ----- ----- ----- 0.042 RESID 81 (Q): 1.944 ----- ----- ----- ----- 0.135 RESID 83 (Q): -0.864 ----- ----- ----- ----- 0.134 RESID 84 (G): -1.824 ----- ----- ----- ----- -0.056 RESID 85 (Y): -1.114 ----- ----- ----- ----- -0.554 RESID 86 (R): 3.222 ----- ----- ----- ----- -0.202 RESID 87 (G): 0.190 ----- ----- ----- ----- -0.142 RESID 88 (K): 0.691 ----- ----- ----- ----- 0.001 RESID 89 (N): 1.718 ----- ----- ----- ----- -0.051 RESID 90 (S): 1.578 ----- ----- ----- ----- 0.136 RESID 91 (V): 0.252 ----- ----- ----- ----- -0.076 RESID 92 (A): -0.200 ----- ----- ----- ----- -0.076 RESID 93 (A): -2.310 ----- ----- ----- ----- -0.167 RESID 94 (R): 0.169 ----- ----- ----- ----- -0.380 RESID 95 (S): 1.490 ----- ----- ----- ----- 0.023 RESID 97 (E): -2.045 ----- ----- ----- ----- 0.258 RESID 98 (K): -0.609 ----- ----- ----- ----- -0.383 RESID 99 (A): -0.149 ----- ----- ----- ----- 0.211 RESID 100 (S): -0.712 ----- ----- ----- ----- -0.244 RESID 101 (N): 0.512 ----- ----- ----- ----- -0.306 RESID 102 (M): -3.349 ----- ----- ----- ----- -0.294 RESID 103 (E): 1.376 ----- ----- ----- ----- 0.123 RESID 104 (N): 2.463 ----- ----- ----- ----- -0.303 RESID 105 (N): 2.078 ----- ----- ----- ----- 0.085 DATA CS_STAT_INFO N RMS: 2.393 ppm Count: 96 Average Difference: 0.177 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 96 Average Difference: 0.009 +/- 0.459 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 107.146 2.705 RESID 3 (G): H 8.585 8.585 8.395 0.190 RESID 4 (S): N 115.542 115.542 115.313 0.229 RESID 4 (S): H 8.129 8.129 8.395 -0.266 RESID 5 (L): N 123.929 123.929 122.958 0.971 RESID 5 (L): H 8.315 8.315 8.478 -0.163 RESID 6 (S): N 115.912 115.912 116.279 -0.367 RESID 6 (S): H 8.191 8.191 8.587 -0.396 RESID 7 (N): N 120.407 120.407 119.077 1.330 RESID 7 (N): H 8.400 8.400 8.146 0.254 RESID 8 (F): N 120.059 120.059 120.732 -0.673 RESID 8 (F): H 8.083 8.083 8.286 -0.203 RESID 9 (A): N 124.325 124.325 126.354 -2.029 RESID 9 (A): H 8.072 8.072 7.218 0.854 RESID 10 (N): N 117.559 117.559 120.751 -3.192 RESID 10 (N): H 8.237 8.237 8.661 -0.424 RESID 11 (V): N 119.391 119.391 118.922 0.469 RESID 11 (V): H 7.949 7.949 7.461 0.488 RESID 12 (G): N 112.124 112.124 110.329 1.795 RESID 12 (G): H 8.426 8.426 7.780 0.646 RESID 13 (V): N 118.978 118.978 117.739 1.239 RESID 13 (V): H 7.980 7.980 8.447 -0.467 RESID 14 (G): N 112.259 112.259 110.120 2.139 RESID 14 (G): H 8.510 8.510 7.646 0.864 RESID 15 (T): N 113.294 113.294 112.007 1.287 RESID 15 (T): H 8.058 8.058 8.216 -0.158 RESID 16 (S): N 118.015 118.015 117.092 0.923 RESID 16 (S): H 8.409 8.409 7.954 0.455 RESID 17 (S): N 117.642 117.642 120.978 -3.336 RESID 17 (S): H 8.336 8.336 8.542 -0.206 RESID 18 (G): N 110.661 110.661 111.521 -0.860 RESID 18 (G): H 8.369 8.369 8.542 -0.173 RESID 19 (K): N 120.510 120.510 123.543 -3.033 RESID 19 (K): H 8.105 8.105 8.702 -0.597 RESID 20 (Q): N 120.815 120.815 117.268 3.547 RESID 20 (Q): H 8.255 8.255 8.199 0.056 RESID 21 (K): N 123.190 123.190 120.593 2.597 RESID 21 (K): H 8.235 8.235 8.361 -0.126 RESID 22 (R): N 122.038 122.038 121.413 0.625 RESID 22 (R): H 8.005 8.005 8.257 -0.252 RESID 23 (Y): N 122.249 122.249 124.240 -1.991 RESID 23 (Y): H 8.332 8.332 8.500 -0.168 RESID 24 (K): N 125.906 125.906 120.855 5.051 RESID 24 (K): H 8.591 8.591 8.085 0.506 RESID 25 (F): N 124.526 124.526 121.901 2.625 RESID 25 (F): H 8.875 8.875 8.274 0.601 RESID 26 (S): N 121.585 121.585 122.207 -0.622 RESID 26 (S): H 9.536 9.536 8.784 0.752 RESID 27 (A): N 124.035 124.035 124.091 -0.056 RESID 27 (A): H 9.042 9.042 8.894 0.148 RESID 28 (S): N 112.803 112.803 114.678 -1.875 RESID 28 (S): H 8.323 8.323 8.200 0.123 RESID 29 (E): N 123.527 123.527 119.004 4.523 RESID 29 (E): H 7.860 7.860 8.451 -0.591 RESID 30 (D): N 120.194 120.194 120.145 0.049 RESID 30 (D): H 8.262 8.262 7.949 0.313 RESID 31 (E): N 117.806 117.806 119.592 -1.786 RESID 31 (E): H 8.179 8.179 8.017 0.162 RESID 32 (A): N 121.610 121.610 121.889 -0.279 RESID 32 (A): H 7.639 7.639 7.425 0.214 RESID 33 (I): N 117.076 117.076 118.439 -1.363 RESID 33 (I): H 8.144 8.144 7.249 0.895 RESID 34 (I): N 118.607 118.607 117.897 0.710 RESID 34 (I): H 7.925 7.925 8.478 -0.553 RESID 35 (K): N 120.394 120.394 120.910 -0.516 RESID 35 (K): H 8.578 8.578 7.869 0.709 RESID 36 (G): N 110.322 110.322 107.632 2.690 RESID 36 (G): H 8.866 8.866 8.342 0.524 RESID 37 (L): N 123.178 123.178 123.695 -0.517 RESID 37 (L): H 8.610 8.610 8.444 0.166 RESID 38 (A): N 117.618 117.618 120.713 -3.095 RESID 38 (A): H 7.016 7.016 7.919 -0.903 RESID 39 (R): N 118.101 118.101 115.468 2.633 RESID 39 (R): H 7.274 7.274 7.488 -0.214 RESID 40 (F): N 120.820 120.820 118.746 2.074 RESID 40 (F): H 8.317 8.317 8.088 0.229 RESID 41 (T): N 111.784 111.784 112.758 -0.974 RESID 41 (T): H 7.967 7.967 7.936 0.031 RESID 42 (K): N 119.745 119.745 122.778 -3.033 RESID 42 (K): H 7.909 7.909 8.551 -0.642 RESID 43 (G): N 109.836 109.836 108.958 0.878 RESID 43 (G): H 8.413 8.413 7.670 0.743 RESID 44 (Q): N 119.385 119.385 116.960 2.425 RESID 44 (Q): H 8.701 8.701 8.106 0.595 RESID 45 (Q): N 117.945 117.945 117.666 0.279 RESID 45 (Q): H 8.701 8.701 7.852 0.849 RESID 46 (R): N 120.031 120.031 120.186 -0.155 RESID 46 (R): H 7.508 7.508 8.255 -0.747 RESID 47 (F): N 114.942 114.942 119.951 -5.009 RESID 47 (F): H 8.192 8.192 7.927 0.265 RESID 48 (Q): N 122.079 122.079 117.691 4.388 RESID 48 (Q): H 7.952 7.952 8.845 -0.893 RESID 49 (Q): N 117.512 117.512 120.023 -2.511 RESID 49 (Q): H 7.873 7.873 7.798 0.075 RESID 50 (I): N 119.870 119.870 120.705 -0.835 RESID 50 (I): H 8.000 8.000 8.433 -0.433 RESID 51 (Y): N 119.329 119.329 121.676 -2.347 RESID 51 (Y): H 8.349 8.349 8.192 0.157 RESID 52 (Y): N 114.638 114.638 116.442 -1.804 RESID 52 (Y): H 8.042 8.042 7.943 0.099 RESID 53 (A): N 122.239 122.239 121.229 1.010 RESID 53 (A): H 8.332 8.332 7.789 0.543 RESID 54 (Y): N 115.435 115.435 116.204 -0.769 RESID 54 (Y): H 7.358 7.358 8.107 -0.749 RESID 55 (R): N 118.154 118.154 122.325 -4.171 RESID 55 (R): H 6.625 6.625 7.239 -0.614 RESID 56 (S): N 110.807 110.807 118.855 -8.048 RESID 56 (S): H 8.149 8.149 8.526 -0.377 RESID 57 (V): N 120.648 120.648 121.272 -0.624 RESID 57 (V): H 7.790 7.790 7.721 0.069 RESID 58 (W): N 114.004 114.004 119.478 -5.474 RESID 58 (W): H 5.902 5.902 8.314 -2.412 RESID 59 (H): N 125.034 125.034 115.003 10.031 RESID 59 (H): H 8.658 8.658 8.004 0.654 RESID 61 (A): N 123.740 123.740 125.460 -1.720 RESID 61 (A): H 8.220 8.220 8.092 0.128 RESID 62 (R): N 120.118 120.118 121.122 -1.004 RESID 62 (R): H 8.221 8.221 8.644 -0.423 RESID 63 (T): N 114.028 114.028 118.187 -4.159 RESID 63 (T): H 6.860 6.860 8.465 -1.605 RESID 64 (V): N 120.498 120.498 124.058 -3.560 RESID 64 (V): H 8.104 8.104 8.374 -0.270 RESID 65 (S): N 113.818 113.818 115.290 -1.472 RESID 65 (S): H 8.210 8.210 8.209 0.001 RESID 66 (Q): N 119.304 119.304 120.716 -1.412 RESID 66 (Q): H 7.471 7.471 8.193 -0.722 RESID 67 (L): N 118.987 118.987 121.523 -2.536 RESID 67 (L): H 7.724 7.724 7.521 0.203 RESID 68 (Y): N 118.918 118.918 117.560 1.358 RESID 68 (Y): H 7.560 7.560 8.552 -0.992 RESID 69 (D): N 119.021 119.021 120.285 -1.264 RESID 69 (D): H 8.611 8.611 7.840 0.771 RESID 70 (H): N 119.566 119.566 116.029 3.537 RESID 70 (H): H 8.217 8.217 7.618 0.599 RESID 71 (W): N 122.074 122.074 122.620 -0.546 RESID 71 (W): H 8.510 8.510 8.153 0.357 RESID 73 (G): N 102.171 102.171 105.612 -3.441 RESID 73 (G): H 7.977 7.977 8.113 -0.136 RESID 74 (T): N 112.306 112.306 116.619 -4.313 RESID 74 (T): H 7.190 7.190 7.656 -0.466 RESID 75 (L): N 122.319 122.319 120.233 2.086 RESID 75 (L): H 7.735 7.735 7.816 -0.081 RESID 76 (R): N 116.956 116.956 117.074 -0.118 RESID 76 (R): H 8.188 8.188 7.444 0.744 RESID 80 (I): N 122.069 122.069 122.403 -0.334 RESID 80 (I): H 7.862 7.862 8.158 -0.296 RESID 81 (Q): N 122.536 122.536 123.269 -0.733 RESID 81 (Q): H 8.161 8.161 8.438 -0.277 RESID 83 (Q): N 120.732 120.732 119.738 0.994 RESID 83 (Q): H 8.342 8.342 8.343 -0.001 RESID 84 (G): N 109.358 109.358 108.073 1.285 RESID 84 (G): H 8.310 8.310 8.668 -0.358 RESID 85 (Y): N 120.275 120.275 119.188 1.087 RESID 85 (Y): H 8.026 8.026 8.136 -0.110 RESID 86 (R): N 123.513 123.513 124.811 -1.298 RESID 86 (R): H 8.217 8.217 8.240 -0.023 RESID 87 (G): N 108.952 108.952 113.325 -4.373 RESID 87 (G): H 7.760 7.760 8.604 -0.844 RESID 88 (K): N 120.704 120.704 121.763 -1.059 RESID 88 (K): H 8.193 8.193 8.124 0.068 RESID 89 (N): N 119.295 119.295 121.908 -2.613 RESID 89 (N): H 8.469 8.469 8.342 0.127 RESID 90 (S): N 116.172 116.172 115.365 0.807 RESID 90 (S): H 8.164 8.164 8.319 -0.155 RESID 91 (V): N 121.404 121.404 125.271 -3.867 RESID 91 (V): H 8.076 8.076 8.350 -0.274 RESID 92 (A): N 127.063 127.063 122.659 4.404 RESID 92 (A): H 8.224 8.224 7.810 0.414 RESID 93 (A): N 123.146 123.146 125.042 -1.896 RESID 93 (A): H 8.128 8.128 8.468 -0.340 RESID 94 (R): N 120.040 120.040 120.036 0.004 RESID 94 (R): H 8.178 8.178 8.634 -0.456 RESID 95 (S): N 118.524 118.524 114.495 4.029 RESID 95 (S): H 8.325 8.325 8.030 0.295 RESID 97 (E): N 120.828 120.828 122.019 -1.191 RESID 97 (E): H 8.481 8.481 8.258 0.223 RESID 98 (K): N 122.084 122.084 119.266 2.818 RESID 98 (K): H 8.211 8.211 8.313 -0.102 RESID 99 (A): N 125.318 125.318 126.133 -0.815 RESID 99 (A): H 8.280 8.280 8.239 0.041 RESID 100 (S): N 114.843 114.843 116.138 -1.295 RESID 100 (S): H 8.262 8.262 8.282 -0.020 RESID 101 (N): N 120.169 120.169 123.216 -3.047 RESID 101 (N): H 8.260 8.260 8.549 -0.289 RESID 102 (M): N 120.309 120.309 119.645 0.664 RESID 102 (M): H 8.262 8.262 8.407 -0.145 RESID 103 (E): N 121.199 121.199 120.875 0.324 RESID 103 (E): H 8.345 8.345 8.313 0.032 RESID 104 (N): N 119.139 119.139 122.753 -3.614 RESID 104 (N): H 8.385 8.385 8.630 -0.245 RESID 105 (N): N 119.640 119.640 119.877 -0.237 RESID 105 (N): H 8.400 8.400 8.514 -0.114 N HA C CA CB H RESID 4 (S): 0.229 ----- ----- ----- ----- -0.266 RESID 5 (L): 0.971 ----- ----- ----- ----- -0.163 RESID 6 (S): -0.367 ----- ----- ----- ----- -0.396 RESID 7 (N): 1.330 ----- ----- ----- ----- 0.254 RESID 8 (F): -0.673 ----- ----- ----- ----- -0.203 RESID 9 (A): -2.029 ----- ----- ----- ----- 0.854 RESID 10 (N): -3.192 ----- ----- ----- ----- -0.424 RESID 11 (V): 0.469 ----- ----- ----- ----- 0.488 RESID 12 (G): 1.795 ----- ----- ----- ----- 0.646 RESID 13 (V): 1.239 ----- ----- ----- ----- -0.467 RESID 14 (G): 2.139 ----- ----- ----- ----- 0.864 RESID 15 (T): 1.287 ----- ----- ----- ----- -0.158 RESID 16 (S): 0.923 ----- ----- ----- ----- 0.455 RESID 17 (S): -3.336 ----- ----- ----- ----- -0.206 RESID 18 (G): -0.860 ----- ----- ----- ----- -0.173 RESID 19 (K): -3.033 ----- ----- ----- ----- -0.597 RESID 20 (Q): 3.547 ----- ----- ----- ----- 0.056 RESID 21 (K): 2.597 ----- ----- ----- ----- -0.126 RESID 22 (R): 0.625 ----- ----- ----- ----- -0.252 RESID 23 (Y): -1.991 ----- ----- ----- ----- -0.168 RESID 24 (K): 5.051 ----- ----- ----- ----- 0.506 RESID 25 (F): 2.625 ----- ----- ----- ----- 0.601 RESID 26 (S): -0.622 ----- ----- ----- ----- 0.752 RESID 27 (A): -0.056 ----- ----- ----- ----- 0.148 RESID 28 (S): -1.875 ----- ----- ----- ----- 0.123 RESID 29 (E): 4.523 ----- ----- ----- ----- -0.591 RESID 30 (D): 0.049 ----- ----- ----- ----- 0.313 RESID 31 (E): -1.786 ----- ----- ----- ----- 0.162 RESID 32 (A): -0.279 ----- ----- ----- ----- 0.214 RESID 33 (I): -1.363 ----- ----- ----- ----- 0.895 RESID 34 (I): 0.710 ----- ----- ----- ----- -0.553 RESID 35 (K): -0.516 ----- ----- ----- ----- 0.709 RESID 36 (G): 2.690 ----- ----- ----- ----- 0.524 RESID 37 (L): -0.517 ----- ----- ----- ----- 0.166 RESID 38 (A): -3.095 ----- ----- ----- ----- -0.903 RESID 39 (R): 2.633 ----- ----- ----- ----- -0.214 RESID 40 (F): 2.074 ----- ----- ----- ----- 0.229 RESID 41 (T): -0.974 ----- ----- ----- ----- 0.031 RESID 42 (K): -3.033 ----- ----- ----- ----- -0.642 RESID 43 (G): 0.878 ----- ----- ----- ----- 0.743 RESID 44 (Q): 2.425 ----- ----- ----- ----- 0.595 RESID 45 (Q): 0.279 ----- ----- ----- ----- 0.849 RESID 46 (R): -0.155 ----- ----- ----- ----- -0.747 RESID 47 (F): -5.009 ----- ----- ----- ----- 0.265 RESID 48 (Q): 4.388 ----- ----- ----- ----- -0.893 RESID 49 (Q): -2.511 ----- ----- ----- ----- 0.075 RESID 50 (I): -0.835 ----- ----- ----- ----- -0.433 RESID 51 (Y): -2.347 ----- ----- ----- ----- 0.157 RESID 52 (Y): -1.804 ----- ----- ----- ----- 0.099 RESID 53 (A): 1.010 ----- ----- ----- ----- 0.543 RESID 54 (Y): -0.769 ----- ----- ----- ----- -0.749 RESID 55 (R): -4.171 ----- ----- ----- ----- -0.614 RESID 56 (S): -8.048 ----- ----- ----- ----- -0.377 RESID 57 (V): -0.624 ----- ----- ----- ----- 0.069 RESID 58 (W): -5.474 ----- ----- ----- ----- -2.412 RESID 59 (H): 10.031 ----- ----- ----- ----- 0.654 RESID 61 (A): -1.720 ----- ----- ----- ----- 0.128 RESID 62 (R): -1.004 ----- ----- ----- ----- -0.423 RESID 63 (T): -4.159 ----- ----- ----- ----- -1.605 RESID 64 (V): -3.560 ----- ----- ----- ----- -0.270 RESID 65 (S): -1.472 ----- ----- ----- ----- 0.001 RESID 66 (Q): -1.412 ----- ----- ----- ----- -0.722 RESID 67 (L): -2.536 ----- ----- ----- ----- 0.203 RESID 68 (Y): 1.358 ----- ----- ----- ----- -0.992 RESID 69 (D): -1.264 ----- ----- ----- ----- 0.771 RESID 70 (H): 3.537 ----- ----- ----- ----- 0.599 RESID 71 (W): -0.546 ----- ----- ----- ----- 0.357 RESID 73 (G): -3.441 ----- ----- ----- ----- -0.136 RESID 74 (T): -4.313 ----- ----- ----- ----- -0.466 RESID 75 (L): 2.086 ----- ----- ----- ----- -0.081 RESID 76 (R): -0.118 ----- ----- ----- ----- 0.744 RESID 80 (I): -0.334 ----- ----- ----- ----- -0.296 RESID 81 (Q): -0.733 ----- ----- ----- ----- -0.277 RESID 83 (Q): 0.994 ----- ----- ----- ----- -0.001 RESID 84 (G): 1.285 ----- ----- ----- ----- -0.358 RESID 85 (Y): 1.087 ----- ----- ----- ----- -0.110 RESID 86 (R): -1.298 ----- ----- ----- ----- -0.023 RESID 87 (G): -4.373 ----- ----- ----- ----- -0.844 RESID 88 (K): -1.059 ----- ----- ----- ----- 0.068 RESID 89 (N): -2.613 ----- ----- ----- ----- 0.127 RESID 90 (S): 0.807 ----- ----- ----- ----- -0.155 RESID 91 (V): -3.867 ----- ----- ----- ----- -0.274 RESID 92 (A): 4.404 ----- ----- ----- ----- 0.414 RESID 93 (A): -1.896 ----- ----- ----- ----- -0.340 RESID 94 (R): 0.004 ----- ----- ----- ----- -0.456 RESID 95 (S): 4.029 ----- ----- ----- ----- 0.295 RESID 97 (E): -1.191 ----- ----- ----- ----- 0.223 RESID 98 (K): 2.818 ----- ----- ----- ----- -0.102 RESID 99 (A): -0.815 ----- ----- ----- ----- 0.041 RESID 100 (S): -1.295 ----- ----- ----- ----- -0.020 RESID 101 (N): -3.047 ----- ----- ----- ----- -0.289 RESID 102 (M): 0.664 ----- ----- ----- ----- -0.145 RESID 103 (E): 0.324 ----- ----- ----- ----- 0.032 RESID 104 (N): -3.614 ----- ----- ----- ----- -0.245 RESID 105 (N): -0.237 ----- ----- ----- ----- -0.114 DATA CS_STAT_INFO N RMS: 2.667 ppm Count: 96 Average Difference: 0.319 +/- 2.662 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 96 Average Difference: 0.044 +/- 0.539 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 106.334 3.517 RESID 3 (G): H 8.585 8.585 8.549 0.036 RESID 4 (S): N 115.542 115.542 115.596 -0.054 RESID 4 (S): H 8.129 8.129 8.409 -0.280 RESID 5 (L): N 123.929 123.929 122.775 1.154 RESID 5 (L): H 8.315 8.315 8.149 0.166 RESID 6 (S): N 115.912 115.912 118.218 -2.306 RESID 6 (S): H 8.191 8.191 8.432 -0.241 RESID 7 (N): N 120.407 120.407 120.658 -0.251 RESID 7 (N): H 8.400 8.400 8.445 -0.045 RESID 8 (F): N 120.059 120.059 120.401 -0.342 RESID 8 (F): H 8.083 8.083 7.935 0.148 RESID 9 (A): N 124.325 124.325 124.589 -0.264 RESID 9 (A): H 8.072 8.072 7.901 0.171 RESID 10 (N): N 117.559 117.559 122.125 -4.566 RESID 10 (N): H 8.237 8.237 8.596 -0.359 RESID 11 (V): N 119.391 119.391 119.799 -0.408 RESID 11 (V): H 7.949 7.949 8.550 -0.601 RESID 12 (G): N 112.124 112.124 113.759 -1.635 RESID 12 (G): H 8.426 8.426 8.295 0.131 RESID 13 (V): N 118.978 118.978 119.783 -0.805 RESID 13 (V): H 7.980 7.980 8.167 -0.187 RESID 14 (G): N 112.259 112.259 108.317 3.942 RESID 14 (G): H 8.510 8.510 7.915 0.595 RESID 15 (T): N 113.294 113.294 117.442 -4.148 RESID 15 (T): H 8.058 8.058 8.045 0.013 RESID 16 (S): N 118.015 118.015 119.761 -1.746 RESID 16 (S): H 8.409 8.409 8.365 0.044 RESID 17 (S): N 117.642 117.642 121.655 -4.013 RESID 17 (S): H 8.336 8.336 8.509 -0.173 RESID 18 (G): N 110.661 110.661 109.528 1.133 RESID 18 (G): H 8.369 8.369 7.672 0.697 RESID 19 (K): N 120.510 120.510 119.487 1.023 RESID 19 (K): H 8.105 8.105 8.487 -0.382 RESID 20 (Q): N 120.815 120.815 120.045 0.770 RESID 20 (Q): H 8.255 8.255 8.286 -0.031 RESID 21 (K): N 123.190 123.190 120.096 3.094 RESID 21 (K): H 8.235 8.235 8.651 -0.416 RESID 22 (R): N 122.038 122.038 119.155 2.883 RESID 22 (R): H 8.005 8.005 8.367 -0.362 RESID 23 (Y): N 122.249 122.249 117.587 4.662 RESID 23 (Y): H 8.332 8.332 7.493 0.839 RESID 24 (K): N 125.906 125.906 119.704 6.202 RESID 24 (K): H 8.591 8.591 6.710 1.881 RESID 25 (F): N 124.526 124.526 119.200 5.326 RESID 25 (F): H 8.875 8.875 8.488 0.387 RESID 26 (S): N 121.585 121.585 119.656 1.929 RESID 26 (S): H 9.536 9.536 8.823 0.713 RESID 27 (A): N 124.035 124.035 123.538 0.497 RESID 27 (A): H 9.042 9.042 8.519 0.523 RESID 28 (S): N 112.803 112.803 117.249 -4.446 RESID 28 (S): H 8.323 8.323 8.401 -0.078 RESID 29 (E): N 123.527 123.527 120.233 3.294 RESID 29 (E): H 7.860 7.860 7.509 0.351 RESID 30 (D): N 120.194 120.194 120.773 -0.579 RESID 30 (D): H 8.262 8.262 8.225 0.037 RESID 31 (E): N 117.806 117.806 119.033 -1.227 RESID 31 (E): H 8.179 8.179 8.370 -0.191 RESID 32 (A): N 121.610 121.610 122.708 -1.098 RESID 32 (A): H 7.639 7.639 7.141 0.498 RESID 33 (I): N 117.076 117.076 118.749 -1.673 RESID 33 (I): H 8.144 8.144 7.418 0.726 RESID 34 (I): N 118.607 118.607 120.256 -1.649 RESID 34 (I): H 7.925 7.925 7.814 0.111 RESID 35 (K): N 120.394 120.394 119.682 0.712 RESID 35 (K): H 8.578 8.578 7.997 0.581 RESID 36 (G): N 110.322 110.322 107.588 2.734 RESID 36 (G): H 8.866 8.866 8.011 0.855 RESID 37 (L): N 123.178 123.178 122.251 0.927 RESID 37 (L): H 8.610 8.610 8.344 0.266 RESID 38 (A): N 117.618 117.618 119.705 -2.087 RESID 38 (A): H 7.016 7.016 7.757 -0.741 RESID 39 (R): N 118.101 118.101 115.660 2.441 RESID 39 (R): H 7.274 7.274 7.503 -0.229 RESID 40 (F): N 120.820 120.820 119.663 1.157 RESID 40 (F): H 8.317 8.317 8.560 -0.243 RESID 41 (T): N 111.784 111.784 110.150 1.634 RESID 41 (T): H 7.967 7.967 8.284 -0.317 RESID 42 (K): N 119.745 119.745 120.576 -0.831 RESID 42 (K): H 7.909 7.909 8.251 -0.342 RESID 43 (G): N 109.836 109.836 107.980 1.856 RESID 43 (G): H 8.413 8.413 7.572 0.841 RESID 44 (Q): N 119.385 119.385 119.164 0.221 RESID 44 (Q): H 8.701 8.701 8.289 0.412 RESID 45 (Q): N 117.945 117.945 119.090 -1.145 RESID 45 (Q): H 8.701 8.701 8.169 0.532 RESID 46 (R): N 120.031 120.031 119.913 0.118 RESID 46 (R): H 7.508 7.508 8.462 -0.954 RESID 47 (F): N 114.942 114.942 119.176 -4.234 RESID 47 (F): H 8.192 8.192 7.588 0.604 RESID 48 (Q): N 122.079 122.079 118.667 3.412 RESID 48 (Q): H 7.952 7.952 7.938 0.014 RESID 49 (Q): N 117.512 117.512 119.292 -1.780 RESID 49 (Q): H 7.873 7.873 7.867 0.006 RESID 50 (I): N 119.870 119.870 120.553 -0.683 RESID 50 (I): H 8.000 8.000 8.402 -0.402 RESID 51 (Y): N 119.329 119.329 122.122 -2.793 RESID 51 (Y): H 8.349 8.349 7.878 0.471 RESID 52 (Y): N 114.638 114.638 114.917 -0.279 RESID 52 (Y): H 8.042 8.042 8.124 -0.082 RESID 53 (A): N 122.239 122.239 122.827 -0.588 RESID 53 (A): H 8.332 8.332 7.750 0.582 RESID 54 (Y): N 115.435 115.435 115.680 -0.245 RESID 54 (Y): H 7.358 7.358 8.443 -1.085 RESID 55 (R): N 118.154 118.154 118.884 -0.730 RESID 55 (R): H 6.625 6.625 7.119 -0.494 RESID 56 (S): N 110.807 110.807 113.756 -2.949 RESID 56 (S): H 8.149 8.149 7.287 0.862 RESID 57 (V): N 120.648 120.648 120.544 0.104 RESID 57 (V): H 7.790 7.790 8.148 -0.358 RESID 58 (W): N 114.004 114.004 119.801 -5.797 RESID 58 (W): H 5.902 5.902 7.613 -1.711 RESID 59 (H): N 125.034 125.034 117.307 7.727 RESID 59 (H): H 8.658 8.658 7.921 0.737 RESID 61 (A): N 123.740 123.740 120.630 3.110 RESID 61 (A): H 8.220 8.220 8.396 -0.176 RESID 62 (R): N 120.118 120.118 119.072 1.046 RESID 62 (R): H 8.221 8.221 8.414 -0.193 RESID 63 (T): N 114.028 114.028 118.062 -4.034 RESID 63 (T): H 6.860 6.860 8.181 -1.321 RESID 64 (V): N 120.498 120.498 124.393 -3.895 RESID 64 (V): H 8.104 8.104 7.731 0.373 RESID 65 (S): N 113.818 113.818 113.608 0.210 RESID 65 (S): H 8.210 8.210 8.221 -0.011 RESID 66 (Q): N 119.304 119.304 121.191 -1.887 RESID 66 (Q): H 7.471 7.471 7.660 -0.189 RESID 67 (L): N 118.987 118.987 121.702 -2.715 RESID 67 (L): H 7.724 7.724 7.818 -0.094 RESID 68 (Y): N 118.918 118.918 117.450 1.468 RESID 68 (Y): H 7.560 7.560 8.191 -0.631 RESID 69 (D): N 119.021 119.021 120.804 -1.783 RESID 69 (D): H 8.611 8.611 7.703 0.908 RESID 70 (H): N 119.566 119.566 118.505 1.061 RESID 70 (H): H 8.217 8.217 7.797 0.420 RESID 71 (W): N 122.074 122.074 122.822 -0.748 RESID 71 (W): H 8.510 8.510 8.862 -0.352 RESID 73 (G): N 102.171 102.171 104.401 -2.230 RESID 73 (G): H 7.977 7.977 7.984 -0.007 RESID 74 (T): N 112.306 112.306 115.982 -3.676 RESID 74 (T): H 7.190 7.190 7.598 -0.408 RESID 75 (L): N 122.319 122.319 120.629 1.690 RESID 75 (L): H 7.735 7.735 7.433 0.302 RESID 76 (R): N 116.956 116.956 123.573 -6.617 RESID 76 (R): H 8.188 8.188 8.132 0.056 RESID 80 (I): N 122.069 122.069 123.575 -1.506 RESID 80 (I): H 7.862 7.862 8.377 -0.515 RESID 81 (Q): N 122.536 122.536 125.966 -3.430 RESID 81 (Q): H 8.161 8.161 8.600 -0.439 RESID 83 (Q): N 120.732 120.732 122.086 -1.354 RESID 83 (Q): H 8.342 8.342 8.769 -0.427 RESID 84 (G): N 109.358 109.358 107.965 1.393 RESID 84 (G): H 8.310 8.310 8.142 0.168 RESID 85 (Y): N 120.275 120.275 119.242 1.033 RESID 85 (Y): H 8.026 8.026 8.433 -0.407 RESID 86 (R): N 123.513 123.513 119.060 4.453 RESID 86 (R): H 8.217 8.217 7.795 0.422 RESID 87 (G): N 108.952 108.952 110.948 -1.996 RESID 87 (G): H 7.760 7.760 8.593 -0.833 RESID 88 (K): N 120.704 120.704 122.631 -1.927 RESID 88 (K): H 8.193 8.193 8.066 0.128 RESID 89 (N): N 119.295 119.295 123.258 -3.963 RESID 89 (N): H 8.469 8.469 8.536 -0.067 RESID 90 (S): N 116.172 116.172 116.845 -0.673 RESID 90 (S): H 8.164 8.164 8.551 -0.387 RESID 91 (V): N 121.404 121.404 118.310 3.094 RESID 91 (V): H 8.076 8.076 7.477 0.599 RESID 92 (A): N 127.063 127.063 128.875 -1.812 RESID 92 (A): H 8.224 8.224 8.240 -0.016 RESID 93 (A): N 123.146 123.146 122.180 0.966 RESID 93 (A): H 8.128 8.128 8.751 -0.623 RESID 94 (R): N 120.040 120.040 118.908 1.132 RESID 94 (R): H 8.178 8.178 8.630 -0.452 RESID 95 (S): N 118.524 118.524 117.781 0.743 RESID 95 (S): H 8.325 8.325 8.258 0.067 RESID 97 (E): N 120.828 120.828 122.053 -1.225 RESID 97 (E): H 8.481 8.481 8.520 -0.039 RESID 98 (K): N 122.084 122.084 122.975 -0.891 RESID 98 (K): H 8.211 8.211 8.607 -0.396 RESID 99 (A): N 125.318 125.318 127.405 -2.087 RESID 99 (A): H 8.280 8.280 8.655 -0.375 RESID 100 (S): N 114.843 114.843 114.332 0.511 RESID 100 (S): H 8.262 8.262 8.413 -0.151 RESID 101 (N): N 120.169 120.169 120.354 -0.185 RESID 101 (N): H 8.260 8.260 8.659 -0.399 RESID 102 (M): N 120.309 120.309 120.670 -0.361 RESID 102 (M): H 8.262 8.262 8.027 0.235 RESID 103 (E): N 121.199 121.199 120.364 0.835 RESID 103 (E): H 8.345 8.345 8.449 -0.104 RESID 104 (N): N 119.139 119.139 120.942 -1.803 RESID 104 (N): H 8.385 8.385 8.461 -0.076 RESID 105 (N): N 119.640 119.640 118.642 0.998 RESID 105 (N): H 8.400 8.400 8.583 -0.183 N HA C CA CB H RESID 4 (S): -0.054 ----- ----- ----- ----- -0.280 RESID 5 (L): 1.154 ----- ----- ----- ----- 0.166 RESID 6 (S): -2.306 ----- ----- ----- ----- -0.241 RESID 7 (N): -0.251 ----- ----- ----- ----- -0.045 RESID 8 (F): -0.342 ----- ----- ----- ----- 0.148 RESID 9 (A): -0.264 ----- ----- ----- ----- 0.171 RESID 10 (N): -4.566 ----- ----- ----- ----- -0.359 RESID 11 (V): -0.408 ----- ----- ----- ----- -0.601 RESID 12 (G): -1.635 ----- ----- ----- ----- 0.131 RESID 13 (V): -0.805 ----- ----- ----- ----- -0.187 RESID 14 (G): 3.942 ----- ----- ----- ----- 0.595 RESID 15 (T): -4.148 ----- ----- ----- ----- 0.013 RESID 16 (S): -1.746 ----- ----- ----- ----- 0.044 RESID 17 (S): -4.013 ----- ----- ----- ----- -0.173 RESID 18 (G): 1.133 ----- ----- ----- ----- 0.697 RESID 19 (K): 1.023 ----- ----- ----- ----- -0.382 RESID 20 (Q): 0.770 ----- ----- ----- ----- -0.031 RESID 21 (K): 3.094 ----- ----- ----- ----- -0.416 RESID 22 (R): 2.883 ----- ----- ----- ----- -0.362 RESID 23 (Y): 4.662 ----- ----- ----- ----- 0.839 RESID 24 (K): 6.202 ----- ----- ----- ----- 1.881 RESID 25 (F): 5.326 ----- ----- ----- ----- 0.387 RESID 26 (S): 1.929 ----- ----- ----- ----- 0.713 RESID 27 (A): 0.497 ----- ----- ----- ----- 0.523 RESID 28 (S): -4.446 ----- ----- ----- ----- -0.078 RESID 29 (E): 3.294 ----- ----- ----- ----- 0.351 RESID 30 (D): -0.579 ----- ----- ----- ----- 0.037 RESID 31 (E): -1.227 ----- ----- ----- ----- -0.191 RESID 32 (A): -1.098 ----- ----- ----- ----- 0.498 RESID 33 (I): -1.673 ----- ----- ----- ----- 0.726 RESID 34 (I): -1.649 ----- ----- ----- ----- 0.111 RESID 35 (K): 0.712 ----- ----- ----- ----- 0.581 RESID 36 (G): 2.734 ----- ----- ----- ----- 0.855 RESID 37 (L): 0.927 ----- ----- ----- ----- 0.266 RESID 38 (A): -2.087 ----- ----- ----- ----- -0.741 RESID 39 (R): 2.441 ----- ----- ----- ----- -0.229 RESID 40 (F): 1.157 ----- ----- ----- ----- -0.243 RESID 41 (T): 1.634 ----- ----- ----- ----- -0.317 RESID 42 (K): -0.831 ----- ----- ----- ----- -0.342 RESID 43 (G): 1.856 ----- ----- ----- ----- 0.841 RESID 44 (Q): 0.221 ----- ----- ----- ----- 0.412 RESID 45 (Q): -1.145 ----- ----- ----- ----- 0.532 RESID 46 (R): 0.118 ----- ----- ----- ----- -0.954 RESID 47 (F): -4.234 ----- ----- ----- ----- 0.604 RESID 48 (Q): 3.412 ----- ----- ----- ----- 0.014 RESID 49 (Q): -1.780 ----- ----- ----- ----- 0.006 RESID 50 (I): -0.683 ----- ----- ----- ----- -0.402 RESID 51 (Y): -2.793 ----- ----- ----- ----- 0.471 RESID 52 (Y): -0.279 ----- ----- ----- ----- -0.082 RESID 53 (A): -0.588 ----- ----- ----- ----- 0.582 RESID 54 (Y): -0.245 ----- ----- ----- ----- -1.085 RESID 55 (R): -0.730 ----- ----- ----- ----- -0.494 RESID 56 (S): -2.949 ----- ----- ----- ----- 0.862 RESID 57 (V): 0.104 ----- ----- ----- ----- -0.358 RESID 58 (W): -5.797 ----- ----- ----- ----- -1.711 RESID 59 (H): 7.727 ----- ----- ----- ----- 0.737 RESID 61 (A): 3.110 ----- ----- ----- ----- -0.176 RESID 62 (R): 1.046 ----- ----- ----- ----- -0.193 RESID 63 (T): -4.034 ----- ----- ----- ----- -1.321 RESID 64 (V): -3.895 ----- ----- ----- ----- 0.373 RESID 65 (S): 0.210 ----- ----- ----- ----- -0.011 RESID 66 (Q): -1.887 ----- ----- ----- ----- -0.189 RESID 67 (L): -2.715 ----- ----- ----- ----- -0.094 RESID 68 (Y): 1.468 ----- ----- ----- ----- -0.631 RESID 69 (D): -1.783 ----- ----- ----- ----- 0.908 RESID 70 (H): 1.061 ----- ----- ----- ----- 0.420 RESID 71 (W): -0.748 ----- ----- ----- ----- -0.352 RESID 73 (G): -2.230 ----- ----- ----- ----- -0.007 RESID 74 (T): -3.676 ----- ----- ----- ----- -0.408 RESID 75 (L): 1.690 ----- ----- ----- ----- 0.302 RESID 76 (R): -6.617 ----- ----- ----- ----- 0.056 RESID 80 (I): -1.506 ----- ----- ----- ----- -0.515 RESID 81 (Q): -3.430 ----- ----- ----- ----- -0.439 RESID 83 (Q): -1.354 ----- ----- ----- ----- -0.427 RESID 84 (G): 1.393 ----- ----- ----- ----- 0.168 RESID 85 (Y): 1.033 ----- ----- ----- ----- -0.407 RESID 86 (R): 4.453 ----- ----- ----- ----- 0.422 RESID 87 (G): -1.996 ----- ----- ----- ----- -0.833 RESID 88 (K): -1.927 ----- ----- ----- ----- 0.128 RESID 89 (N): -3.963 ----- ----- ----- ----- -0.067 RESID 90 (S): -0.673 ----- ----- ----- ----- -0.387 RESID 91 (V): 3.094 ----- ----- ----- ----- 0.599 RESID 92 (A): -1.812 ----- ----- ----- ----- -0.016 RESID 93 (A): 0.966 ----- ----- ----- ----- -0.623 RESID 94 (R): 1.132 ----- ----- ----- ----- -0.452 RESID 95 (S): 0.743 ----- ----- ----- ----- 0.067 RESID 97 (E): -1.225 ----- ----- ----- ----- -0.039 RESID 98 (K): -0.891 ----- ----- ----- ----- -0.396 RESID 99 (A): -2.087 ----- ----- ----- ----- -0.375 RESID 100 (S): 0.511 ----- ----- ----- ----- -0.151 RESID 101 (N): -0.185 ----- ----- ----- ----- -0.399 RESID 102 (M): -0.361 ----- ----- ----- ----- 0.235 RESID 103 (E): 0.835 ----- ----- ----- ----- -0.104 RESID 104 (N): -1.803 ----- ----- ----- ----- -0.076 RESID 105 (N): 0.998 ----- ----- ----- ----- -0.183 DATA CS_STAT_INFO N RMS: 2.574 ppm Count: 96 Average Difference: 0.208 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 96 Average Difference: 0.011 +/- 0.527 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 111.769 -1.918 RESID 3 (G): H 8.585 8.585 8.389 0.196 RESID 4 (S): N 115.542 115.542 113.607 1.935 RESID 4 (S): H 8.129 8.129 8.520 -0.391 RESID 5 (L): N 123.929 123.929 122.196 1.733 RESID 5 (L): H 8.315 8.315 7.694 0.621 RESID 6 (S): N 115.912 115.912 117.114 -1.202 RESID 6 (S): H 8.191 8.191 8.297 -0.106 RESID 7 (N): N 120.407 120.407 120.937 -0.530 RESID 7 (N): H 8.400 8.400 8.862 -0.462 RESID 8 (F): N 120.059 120.059 120.064 -0.005 RESID 8 (F): H 8.083 8.083 8.582 -0.499 RESID 9 (A): N 124.325 124.325 130.189 -5.864 RESID 9 (A): H 8.072 8.072 8.447 -0.375 RESID 10 (N): N 117.559 117.559 120.003 -2.444 RESID 10 (N): H 8.237 8.237 8.444 -0.207 RESID 11 (V): N 119.391 119.391 121.819 -2.428 RESID 11 (V): H 7.949 7.949 8.318 -0.369 RESID 12 (G): N 112.124 112.124 116.207 -4.083 RESID 12 (G): H 8.426 8.426 8.341 0.085 RESID 13 (V): N 118.978 118.978 118.783 0.195 RESID 13 (V): H 7.980 7.980 7.569 0.411 RESID 14 (G): N 112.259 112.259 111.978 0.281 RESID 14 (G): H 8.510 8.510 8.211 0.299 RESID 15 (T): N 113.294 113.294 116.714 -3.420 RESID 15 (T): H 8.058 8.058 8.114 -0.056 RESID 16 (S): N 118.015 118.015 121.680 -3.665 RESID 16 (S): H 8.409 8.409 8.279 0.130 RESID 17 (S): N 117.642 117.642 115.338 2.304 RESID 17 (S): H 8.336 8.336 8.608 -0.272 RESID 18 (G): N 110.661 110.661 108.547 2.114 RESID 18 (G): H 8.369 8.369 8.370 -0.001 RESID 19 (K): N 120.510 120.510 121.793 -1.283 RESID 19 (K): H 8.105 8.105 8.124 -0.019 RESID 20 (Q): N 120.815 120.815 120.564 0.251 RESID 20 (Q): H 8.255 8.255 8.367 -0.112 RESID 21 (K): N 123.190 123.190 117.620 5.570 RESID 21 (K): H 8.235 8.235 8.443 -0.208 RESID 22 (R): N 122.038 122.038 118.814 3.224 RESID 22 (R): H 8.005 8.005 8.411 -0.406 RESID 23 (Y): N 122.249 122.249 122.891 -0.642 RESID 23 (Y): H 8.332 8.332 8.608 -0.276 RESID 24 (K): N 125.906 125.906 120.011 5.895 RESID 24 (K): H 8.591 8.591 8.155 0.436 RESID 25 (F): N 124.526 124.526 118.071 6.455 RESID 25 (F): H 8.875 8.875 7.351 1.524 RESID 26 (S): N 121.585 121.585 122.384 -0.799 RESID 26 (S): H 9.536 9.536 8.707 0.829 RESID 27 (A): N 124.035 124.035 122.922 1.113 RESID 27 (A): H 9.042 9.042 8.913 0.129 RESID 28 (S): N 112.803 112.803 115.220 -2.417 RESID 28 (S): H 8.323 8.323 8.486 -0.163 RESID 29 (E): N 123.527 123.527 118.313 5.214 RESID 29 (E): H 7.860 7.860 7.873 -0.013 RESID 30 (D): N 120.194 120.194 119.085 1.109 RESID 30 (D): H 8.262 8.262 8.056 0.206 RESID 31 (E): N 117.806 117.806 118.902 -1.096 RESID 31 (E): H 8.179 8.179 8.143 0.036 RESID 32 (A): N 121.610 121.610 121.646 -0.036 RESID 32 (A): H 7.639 7.639 7.263 0.376 RESID 33 (I): N 117.076 117.076 118.235 -1.159 RESID 33 (I): H 8.144 8.144 7.128 1.016 RESID 34 (I): N 118.607 118.607 117.206 1.401 RESID 34 (I): H 7.925 7.925 8.150 -0.225 RESID 35 (K): N 120.394 120.394 121.352 -0.958 RESID 35 (K): H 8.578 8.578 7.915 0.663 RESID 36 (G): N 110.322 110.322 106.821 3.501 RESID 36 (G): H 8.866 8.866 7.787 1.079 RESID 37 (L): N 123.178 123.178 121.796 1.382 RESID 37 (L): H 8.610 8.610 7.833 0.777 RESID 38 (A): N 117.618 117.618 117.164 0.454 RESID 38 (A): H 7.016 7.016 7.714 -0.698 RESID 39 (R): N 118.101 118.101 116.376 1.725 RESID 39 (R): H 7.274 7.274 7.557 -0.283 RESID 40 (F): N 120.820 120.820 116.649 4.171 RESID 40 (F): H 8.317 8.317 7.541 0.776 RESID 41 (T): N 111.784 111.784 112.591 -0.807 RESID 41 (T): H 7.967 7.967 8.155 -0.188 RESID 42 (K): N 119.745 119.745 122.449 -2.704 RESID 42 (K): H 7.909 7.909 8.720 -0.811 RESID 43 (G): N 109.836 109.836 108.335 1.501 RESID 43 (G): H 8.413 8.413 7.499 0.914 RESID 44 (Q): N 119.385 119.385 118.608 0.777 RESID 44 (Q): H 8.701 8.701 8.304 0.397 RESID 45 (Q): N 117.945 117.945 118.135 -0.190 RESID 45 (Q): H 8.701 8.701 8.145 0.556 RESID 46 (R): N 120.031 120.031 119.823 0.208 RESID 46 (R): H 7.508 7.508 8.514 -1.006 RESID 47 (F): N 114.942 114.942 117.849 -2.907 RESID 47 (F): H 8.192 8.192 8.238 -0.046 RESID 48 (Q): N 122.079 122.079 117.344 4.735 RESID 48 (Q): H 7.952 7.952 8.841 -0.889 RESID 49 (Q): N 117.512 117.512 119.706 -2.194 RESID 49 (Q): H 7.873 7.873 7.912 -0.039 RESID 50 (I): N 119.870 119.870 120.010 -0.140 RESID 50 (I): H 8.000 8.000 8.656 -0.656 RESID 51 (Y): N 119.329 119.329 121.831 -2.502 RESID 51 (Y): H 8.349 8.349 8.092 0.257 RESID 52 (Y): N 114.638 114.638 116.199 -1.561 RESID 52 (Y): H 8.042 8.042 7.967 0.075 RESID 53 (A): N 122.239 122.239 121.707 0.532 RESID 53 (A): H 8.332 8.332 7.704 0.628 RESID 54 (Y): N 115.435 115.435 119.254 -3.819 RESID 54 (Y): H 7.358 7.358 8.817 -1.459 RESID 55 (R): N 118.154 118.154 121.968 -3.814 RESID 55 (R): H 6.625 6.625 7.460 -0.835 RESID 56 (S): N 110.807 110.807 115.012 -4.205 RESID 56 (S): H 8.149 8.149 7.679 0.470 RESID 57 (V): N 120.648 120.648 119.193 1.455 RESID 57 (V): H 7.790 7.790 7.930 -0.140 RESID 58 (W): N 114.004 114.004 120.455 -6.451 RESID 58 (W): H 5.902 5.902 7.779 -1.877 RESID 59 (H): N 125.034 125.034 122.038 2.996 RESID 59 (H): H 8.658 8.658 8.209 0.449 RESID 61 (A): N 123.740 123.740 123.462 0.278 RESID 61 (A): H 8.220 8.220 7.731 0.489 RESID 62 (R): N 120.118 120.118 119.600 0.518 RESID 62 (R): H 8.221 8.221 8.476 -0.255 RESID 63 (T): N 114.028 114.028 115.611 -1.583 RESID 63 (T): H 6.860 6.860 8.443 -1.583 RESID 64 (V): N 120.498 120.498 123.086 -2.588 RESID 64 (V): H 8.104 8.104 8.151 -0.047 RESID 65 (S): N 113.818 113.818 114.430 -0.612 RESID 65 (S): H 8.210 8.210 7.991 0.219 RESID 66 (Q): N 119.304 119.304 120.962 -1.658 RESID 66 (Q): H 7.471 7.471 7.329 0.142 RESID 67 (L): N 118.987 118.987 121.541 -2.554 RESID 67 (L): H 7.724 7.724 7.715 0.009 RESID 68 (Y): N 118.918 118.918 117.379 1.539 RESID 68 (Y): H 7.560 7.560 8.234 -0.674 RESID 69 (D): N 119.021 119.021 120.177 -1.156 RESID 69 (D): H 8.611 8.611 7.707 0.904 RESID 70 (H): N 119.566 119.566 115.269 4.297 RESID 70 (H): H 8.217 8.217 7.781 0.436 RESID 71 (W): N 122.074 122.074 123.131 -1.057 RESID 71 (W): H 8.510 8.510 8.402 0.108 RESID 73 (G): N 102.171 102.171 105.736 -3.565 RESID 73 (G): H 7.977 7.977 7.988 -0.011 RESID 74 (T): N 112.306 112.306 113.395 -1.089 RESID 74 (T): H 7.190 7.190 7.603 -0.413 RESID 75 (L): N 122.319 122.319 122.015 0.304 RESID 75 (L): H 7.735 7.735 7.843 -0.108 RESID 76 (R): N 116.956 116.956 119.040 -2.084 RESID 76 (R): H 8.188 8.188 7.394 0.794 RESID 80 (I): N 122.069 122.069 119.243 2.826 RESID 80 (I): H 7.862 7.862 7.521 0.341 RESID 81 (Q): N 122.536 122.536 125.891 -3.355 RESID 81 (Q): H 8.161 8.161 8.536 -0.375 RESID 83 (Q): N 120.732 120.732 122.233 -1.501 RESID 83 (Q): H 8.342 8.342 8.524 -0.182 RESID 84 (G): N 109.358 109.358 109.943 -0.585 RESID 84 (G): H 8.310 8.310 8.556 -0.246 RESID 85 (Y): N 120.275 120.275 118.329 1.946 RESID 85 (Y): H 8.026 8.026 8.162 -0.136 RESID 86 (R): N 123.513 123.513 122.714 0.799 RESID 86 (R): H 8.217 8.217 8.632 -0.415 RESID 87 (G): N 108.952 108.952 113.806 -4.854 RESID 87 (G): H 7.760 7.760 8.670 -0.910 RESID 88 (K): N 120.704 120.704 123.036 -2.332 RESID 88 (K): H 8.193 8.193 8.280 -0.087 RESID 89 (N): N 119.295 119.295 120.378 -1.083 RESID 89 (N): H 8.469 8.469 8.453 0.016 RESID 90 (S): N 116.172 116.172 112.064 4.108 RESID 90 (S): H 8.164 8.164 8.263 -0.099 RESID 91 (V): N 121.404 121.404 122.910 -1.506 RESID 91 (V): H 8.076 8.076 8.485 -0.409 RESID 92 (A): N 127.063 127.063 125.489 1.574 RESID 92 (A): H 8.224 8.224 8.516 -0.292 RESID 93 (A): N 123.146 123.146 120.361 2.785 RESID 93 (A): H 8.128 8.128 7.703 0.425 RESID 94 (R): N 120.040 120.040 123.815 -3.775 RESID 94 (R): H 8.178 8.178 8.572 -0.394 RESID 95 (S): N 118.524 118.524 118.101 0.423 RESID 95 (S): H 8.325 8.325 8.519 -0.194 RESID 97 (E): N 120.828 120.828 122.192 -1.364 RESID 97 (E): H 8.481 8.481 7.955 0.526 RESID 98 (K): N 122.084 122.084 123.883 -1.799 RESID 98 (K): H 8.211 8.211 8.613 -0.402 RESID 99 (A): N 125.318 125.318 125.052 0.266 RESID 99 (A): H 8.280 8.280 7.987 0.293 RESID 100 (S): N 114.843 114.843 115.851 -1.008 RESID 100 (S): H 8.262 8.262 8.559 -0.297 RESID 101 (N): N 120.169 120.169 119.917 0.252 RESID 101 (N): H 8.260 8.260 8.355 -0.095 RESID 102 (M): N 120.309 120.309 120.052 0.257 RESID 102 (M): H 8.262 8.262 7.986 0.276 RESID 103 (E): N 121.199 121.199 120.255 0.944 RESID 103 (E): H 8.345 8.345 8.748 -0.403 RESID 104 (N): N 119.139 119.139 115.676 3.463 RESID 104 (N): H 8.385 8.385 8.421 -0.036 RESID 105 (N): N 119.640 119.640 118.186 1.454 RESID 105 (N): H 8.400 8.400 8.569 -0.169 N HA C CA CB H RESID 4 (S): 1.935 ----- ----- ----- ----- -0.391 RESID 5 (L): 1.733 ----- ----- ----- ----- 0.621 RESID 6 (S): -1.202 ----- ----- ----- ----- -0.106 RESID 7 (N): -0.530 ----- ----- ----- ----- -0.462 RESID 8 (F): -0.005 ----- ----- ----- ----- -0.499 RESID 9 (A): -5.864 ----- ----- ----- ----- -0.375 RESID 10 (N): -2.444 ----- ----- ----- ----- -0.207 RESID 11 (V): -2.428 ----- ----- ----- ----- -0.369 RESID 12 (G): -4.083 ----- ----- ----- ----- 0.085 RESID 13 (V): 0.195 ----- ----- ----- ----- 0.411 RESID 14 (G): 0.281 ----- ----- ----- ----- 0.299 RESID 15 (T): -3.420 ----- ----- ----- ----- -0.056 RESID 16 (S): -3.665 ----- ----- ----- ----- 0.130 RESID 17 (S): 2.304 ----- ----- ----- ----- -0.272 RESID 18 (G): 2.114 ----- ----- ----- ----- -0.001 RESID 19 (K): -1.283 ----- ----- ----- ----- -0.019 RESID 20 (Q): 0.251 ----- ----- ----- ----- -0.112 RESID 21 (K): 5.570 ----- ----- ----- ----- -0.208 RESID 22 (R): 3.224 ----- ----- ----- ----- -0.406 RESID 23 (Y): -0.642 ----- ----- ----- ----- -0.276 RESID 24 (K): 5.895 ----- ----- ----- ----- 0.436 RESID 25 (F): 6.455 ----- ----- ----- ----- 1.524 RESID 26 (S): -0.799 ----- ----- ----- ----- 0.829 RESID 27 (A): 1.113 ----- ----- ----- ----- 0.129 RESID 28 (S): -2.417 ----- ----- ----- ----- -0.163 RESID 29 (E): 5.214 ----- ----- ----- ----- -0.013 RESID 30 (D): 1.109 ----- ----- ----- ----- 0.206 RESID 31 (E): -1.096 ----- ----- ----- ----- 0.036 RESID 32 (A): -0.036 ----- ----- ----- ----- 0.376 RESID 33 (I): -1.159 ----- ----- ----- ----- 1.016 RESID 34 (I): 1.401 ----- ----- ----- ----- -0.225 RESID 35 (K): -0.958 ----- ----- ----- ----- 0.663 RESID 36 (G): 3.501 ----- ----- ----- ----- 1.079 RESID 37 (L): 1.382 ----- ----- ----- ----- 0.777 RESID 38 (A): 0.454 ----- ----- ----- ----- -0.698 RESID 39 (R): 1.725 ----- ----- ----- ----- -0.283 RESID 40 (F): 4.171 ----- ----- ----- ----- 0.776 RESID 41 (T): -0.807 ----- ----- ----- ----- -0.188 RESID 42 (K): -2.704 ----- ----- ----- ----- -0.811 RESID 43 (G): 1.501 ----- ----- ----- ----- 0.914 RESID 44 (Q): 0.777 ----- ----- ----- ----- 0.397 RESID 45 (Q): -0.190 ----- ----- ----- ----- 0.556 RESID 46 (R): 0.208 ----- ----- ----- ----- -1.006 RESID 47 (F): -2.907 ----- ----- ----- ----- -0.046 RESID 48 (Q): 4.735 ----- ----- ----- ----- -0.889 RESID 49 (Q): -2.194 ----- ----- ----- ----- -0.039 RESID 50 (I): -0.140 ----- ----- ----- ----- -0.656 RESID 51 (Y): -2.502 ----- ----- ----- ----- 0.257 RESID 52 (Y): -1.561 ----- ----- ----- ----- 0.075 RESID 53 (A): 0.532 ----- ----- ----- ----- 0.628 RESID 54 (Y): -3.819 ----- ----- ----- ----- -1.459 RESID 55 (R): -3.814 ----- ----- ----- ----- -0.835 RESID 56 (S): -4.205 ----- ----- ----- ----- 0.470 RESID 57 (V): 1.455 ----- ----- ----- ----- -0.140 RESID 58 (W): -6.451 ----- ----- ----- ----- -1.877 RESID 59 (H): 2.996 ----- ----- ----- ----- 0.449 RESID 61 (A): 0.278 ----- ----- ----- ----- 0.489 RESID 62 (R): 0.518 ----- ----- ----- ----- -0.255 RESID 63 (T): -1.583 ----- ----- ----- ----- -1.583 RESID 64 (V): -2.588 ----- ----- ----- ----- -0.047 RESID 65 (S): -0.612 ----- ----- ----- ----- 0.219 RESID 66 (Q): -1.658 ----- ----- ----- ----- 0.142 RESID 67 (L): -2.554 ----- ----- ----- ----- 0.009 RESID 68 (Y): 1.539 ----- ----- ----- ----- -0.674 RESID 69 (D): -1.156 ----- ----- ----- ----- 0.904 RESID 70 (H): 4.297 ----- ----- ----- ----- 0.436 RESID 71 (W): -1.057 ----- ----- ----- ----- 0.108 RESID 73 (G): -3.565 ----- ----- ----- ----- -0.011 RESID 74 (T): -1.089 ----- ----- ----- ----- -0.413 RESID 75 (L): 0.304 ----- ----- ----- ----- -0.108 RESID 76 (R): -2.084 ----- ----- ----- ----- 0.794 RESID 80 (I): 2.826 ----- ----- ----- ----- 0.341 RESID 81 (Q): -3.355 ----- ----- ----- ----- -0.375 RESID 83 (Q): -1.501 ----- ----- ----- ----- -0.182 RESID 84 (G): -0.585 ----- ----- ----- ----- -0.246 RESID 85 (Y): 1.946 ----- ----- ----- ----- -0.136 RESID 86 (R): 0.799 ----- ----- ----- ----- -0.415 RESID 87 (G): -4.854 ----- ----- ----- ----- -0.910 RESID 88 (K): -2.332 ----- ----- ----- ----- -0.087 RESID 89 (N): -1.083 ----- ----- ----- ----- 0.016 RESID 90 (S): 4.108 ----- ----- ----- ----- -0.099 RESID 91 (V): -1.506 ----- ----- ----- ----- -0.409 RESID 92 (A): 1.574 ----- ----- ----- ----- -0.292 RESID 93 (A): 2.785 ----- ----- ----- ----- 0.425 RESID 94 (R): -3.775 ----- ----- ----- ----- -0.394 RESID 95 (S): 0.423 ----- ----- ----- ----- -0.194 RESID 97 (E): -1.364 ----- ----- ----- ----- 0.526 RESID 98 (K): -1.799 ----- ----- ----- ----- -0.402 RESID 99 (A): 0.266 ----- ----- ----- ----- 0.293 RESID 100 (S): -1.008 ----- ----- ----- ----- -0.297 RESID 101 (N): 0.252 ----- ----- ----- ----- -0.095 RESID 102 (M): 0.257 ----- ----- ----- ----- 0.276 RESID 103 (E): 0.944 ----- ----- ----- ----- -0.403 RESID 104 (N): 3.463 ----- ----- ----- ----- -0.036 RESID 105 (N): 1.454 ----- ----- ----- ----- -0.169 DATA CS_STAT_INFO N RMS: 2.590 ppm Count: 96 Average Difference: 0.168 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 96 Average Difference: 0.031 +/- 0.556 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 109.086 0.765 RESID 3 (G): H 8.585 8.585 8.488 0.097 RESID 4 (S): N 115.542 115.542 119.146 -3.604 RESID 4 (S): H 8.129 8.129 8.256 -0.127 RESID 5 (L): N 123.929 123.929 120.877 3.052 RESID 5 (L): H 8.315 8.315 8.206 0.110 RESID 6 (S): N 115.912 115.912 115.387 0.525 RESID 6 (S): H 8.191 8.191 8.561 -0.370 RESID 7 (N): N 120.407 120.407 118.162 2.245 RESID 7 (N): H 8.400 8.400 8.280 0.120 RESID 8 (F): N 120.059 120.059 122.042 -1.983 RESID 8 (F): H 8.083 8.083 8.135 -0.052 RESID 9 (A): N 124.325 124.325 124.972 -0.647 RESID 9 (A): H 8.072 8.072 8.604 -0.532 RESID 10 (N): N 117.559 117.559 117.777 -0.218 RESID 10 (N): H 8.237 8.237 8.285 -0.048 RESID 11 (V): N 119.391 119.391 117.840 1.551 RESID 11 (V): H 7.949 7.949 8.209 -0.260 RESID 12 (G): N 112.124 112.124 115.583 -3.459 RESID 12 (G): H 8.426 8.426 8.497 -0.071 RESID 13 (V): N 118.978 118.978 118.520 0.458 RESID 13 (V): H 7.980 7.980 7.742 0.238 RESID 14 (G): N 112.259 112.259 113.891 -1.632 RESID 14 (G): H 8.510 8.510 8.301 0.209 RESID 15 (T): N 113.294 113.294 115.003 -1.709 RESID 15 (T): H 8.058 8.058 8.080 -0.022 RESID 16 (S): N 118.015 118.015 119.165 -1.150 RESID 16 (S): H 8.409 8.409 8.356 0.053 RESID 17 (S): N 117.642 117.642 120.750 -3.108 RESID 17 (S): H 8.336 8.336 8.574 -0.238 RESID 18 (G): N 110.661 110.661 113.487 -2.826 RESID 18 (G): H 8.369 8.369 8.470 -0.101 RESID 19 (K): N 120.510 120.510 121.066 -0.556 RESID 19 (K): H 8.105 8.105 8.491 -0.386 RESID 20 (Q): N 120.815 120.815 122.515 -1.700 RESID 20 (Q): H 8.255 8.255 8.409 -0.154 RESID 21 (K): N 123.190 123.190 121.410 1.780 RESID 21 (K): H 8.235 8.235 8.432 -0.197 RESID 22 (R): N 122.038 122.038 124.235 -2.197 RESID 22 (R): H 8.005 8.005 8.746 -0.741 RESID 23 (Y): N 122.249 122.249 118.827 3.422 RESID 23 (Y): H 8.332 8.332 8.383 -0.051 RESID 24 (K): N 125.906 125.906 115.754 10.152 RESID 24 (K): H 8.591 8.591 7.834 0.757 RESID 25 (F): N 124.526 124.526 116.214 8.312 RESID 25 (F): H 8.875 8.875 8.145 0.730 RESID 26 (S): N 121.585 121.585 122.530 -0.945 RESID 26 (S): H 9.536 9.536 8.862 0.674 RESID 27 (A): N 124.035 124.035 125.138 -1.103 RESID 27 (A): H 9.042 9.042 8.996 0.046 RESID 28 (S): N 112.803 112.803 112.269 0.534 RESID 28 (S): H 8.323 8.323 8.442 -0.119 RESID 29 (E): N 123.527 123.527 120.182 3.345 RESID 29 (E): H 7.860 7.860 8.523 -0.663 RESID 30 (D): N 120.194 120.194 117.590 2.604 RESID 30 (D): H 8.262 8.262 8.362 -0.100 RESID 31 (E): N 117.806 117.806 119.375 -1.569 RESID 31 (E): H 8.179 8.179 7.575 0.604 RESID 32 (A): N 121.610 121.610 122.378 -0.768 RESID 32 (A): H 7.639 7.639 8.138 -0.499 RESID 33 (I): N 117.076 117.076 118.405 -1.329 RESID 33 (I): H 8.144 8.144 7.386 0.758 RESID 34 (I): N 118.607 118.607 117.910 0.697 RESID 34 (I): H 7.925 7.925 7.808 0.117 RESID 35 (K): N 120.394 120.394 120.524 -0.130 RESID 35 (K): H 8.578 8.578 8.152 0.426 RESID 36 (G): N 110.322 110.322 108.495 1.827 RESID 36 (G): H 8.866 8.866 7.944 0.922 RESID 37 (L): N 123.178 123.178 122.226 0.952 RESID 37 (L): H 8.610 8.610 7.959 0.651 RESID 38 (A): N 117.618 117.618 120.484 -2.866 RESID 38 (A): H 7.016 7.016 7.592 -0.576 RESID 39 (R): N 118.101 118.101 116.129 1.972 RESID 39 (R): H 7.274 7.274 7.225 0.049 RESID 40 (F): N 120.820 120.820 119.803 1.017 RESID 40 (F): H 8.317 8.317 7.854 0.463 RESID 41 (T): N 111.784 111.784 113.577 -1.793 RESID 41 (T): H 7.967 7.967 8.616 -0.649 RESID 42 (K): N 119.745 119.745 122.351 -2.606 RESID 42 (K): H 7.909 7.909 8.830 -0.921 RESID 43 (G): N 109.836 109.836 108.571 1.265 RESID 43 (G): H 8.413 8.413 7.714 0.699 RESID 44 (Q): N 119.385 119.385 116.351 3.034 RESID 44 (Q): H 8.701 8.701 8.378 0.323 RESID 45 (Q): N 117.945 117.945 115.975 1.970 RESID 45 (Q): H 8.701 8.701 8.258 0.443 RESID 46 (R): N 120.031 120.031 122.618 -2.587 RESID 46 (R): H 7.508 7.508 8.791 -1.283 RESID 47 (F): N 114.942 114.942 118.902 -3.960 RESID 47 (F): H 8.192 8.192 8.250 -0.058 RESID 48 (Q): N 122.079 122.079 118.636 3.443 RESID 48 (Q): H 7.952 7.952 8.020 -0.068 RESID 49 (Q): N 117.512 117.512 119.921 -2.409 RESID 49 (Q): H 7.873 7.873 8.010 -0.137 RESID 50 (I): N 119.870 119.870 120.393 -0.523 RESID 50 (I): H 8.000 8.000 8.408 -0.408 RESID 51 (Y): N 119.329 119.329 121.536 -2.207 RESID 51 (Y): H 8.349 8.349 7.850 0.499 RESID 52 (Y): N 114.638 114.638 118.162 -3.524 RESID 52 (Y): H 8.042 8.042 8.054 -0.012 RESID 53 (A): N 122.239 122.239 122.101 0.138 RESID 53 (A): H 8.332 8.332 7.946 0.386 RESID 54 (Y): N 115.435 115.435 119.666 -4.231 RESID 54 (Y): H 7.358 7.358 8.409 -1.051 RESID 55 (R): N 118.154 118.154 120.416 -2.262 RESID 55 (R): H 6.625 6.625 7.752 -1.127 RESID 56 (S): N 110.807 110.807 113.438 -2.631 RESID 56 (S): H 8.149 8.149 7.833 0.316 RESID 57 (V): N 120.648 120.648 119.462 1.186 RESID 57 (V): H 7.790 7.790 7.538 0.252 RESID 58 (W): N 114.004 114.004 119.602 -5.598 RESID 58 (W): H 5.902 5.902 6.852 -0.950 RESID 59 (H): N 125.034 125.034 121.690 3.344 RESID 59 (H): H 8.658 8.658 8.237 0.421 RESID 61 (A): N 123.740 123.740 122.510 1.230 RESID 61 (A): H 8.220 8.220 7.922 0.298 RESID 62 (R): N 120.118 120.118 119.435 0.683 RESID 62 (R): H 8.221 8.221 8.350 -0.129 RESID 63 (T): N 114.028 114.028 109.651 4.377 RESID 63 (T): H 6.860 6.860 7.829 -0.969 RESID 64 (V): N 120.498 120.498 120.937 -0.439 RESID 64 (V): H 8.104 8.104 8.325 -0.221 RESID 65 (S): N 113.818 113.818 113.746 0.072 RESID 65 (S): H 8.210 8.210 8.114 0.096 RESID 66 (Q): N 119.304 119.304 121.584 -2.280 RESID 66 (Q): H 7.471 7.471 7.790 -0.319 RESID 67 (L): N 118.987 118.987 121.166 -2.179 RESID 67 (L): H 7.724 7.724 7.490 0.234 RESID 68 (Y): N 118.918 118.918 117.501 1.417 RESID 68 (Y): H 7.560 7.560 8.066 -0.506 RESID 69 (D): N 119.021 119.021 120.106 -1.085 RESID 69 (D): H 8.611 8.611 7.615 0.996 RESID 70 (H): N 119.566 119.566 118.067 1.499 RESID 70 (H): H 8.217 8.217 7.478 0.739 RESID 71 (W): N 122.074 122.074 122.322 -0.248 RESID 71 (W): H 8.510 8.510 8.756 -0.246 RESID 73 (G): N 102.171 102.171 105.610 -3.439 RESID 73 (G): H 7.977 7.977 7.901 0.076 RESID 74 (T): N 112.306 112.306 114.982 -2.676 RESID 74 (T): H 7.190 7.190 7.473 -0.283 RESID 75 (L): N 122.319 122.319 120.057 2.262 RESID 75 (L): H 7.735 7.735 7.233 0.502 RESID 76 (R): N 116.956 116.956 117.813 -0.857 RESID 76 (R): H 8.188 8.188 7.290 0.898 RESID 80 (I): N 122.069 122.069 116.824 5.245 RESID 80 (I): H 7.862 7.862 7.648 0.214 RESID 81 (Q): N 122.536 122.536 123.103 -0.567 RESID 81 (Q): H 8.161 8.161 8.834 -0.673 RESID 83 (Q): N 120.732 120.732 116.590 4.142 RESID 83 (Q): H 8.342 8.342 7.957 0.385 RESID 84 (G): N 109.358 109.358 107.514 1.844 RESID 84 (G): H 8.310 8.310 8.070 0.240 RESID 85 (Y): N 120.275 120.275 122.100 -1.825 RESID 85 (Y): H 8.026 8.026 8.496 -0.470 RESID 86 (R): N 123.513 123.513 123.920 -0.407 RESID 86 (R): H 8.217 8.217 8.524 -0.307 RESID 87 (G): N 108.952 108.952 110.272 -1.320 RESID 87 (G): H 7.760 7.760 8.152 -0.392 RESID 88 (K): N 120.704 120.704 121.429 -0.725 RESID 88 (K): H 8.193 8.193 7.914 0.279 RESID 89 (N): N 119.295 119.295 118.921 0.374 RESID 89 (N): H 8.469 8.469 8.182 0.287 RESID 90 (S): N 116.172 116.172 114.608 1.564 RESID 90 (S): H 8.164 8.164 8.040 0.124 RESID 91 (V): N 121.404 121.404 118.408 2.996 RESID 91 (V): H 8.076 8.076 7.817 0.259 RESID 92 (A): N 127.063 127.063 130.015 -2.952 RESID 92 (A): H 8.224 8.224 8.506 -0.282 RESID 93 (A): N 123.146 123.146 125.457 -2.311 RESID 93 (A): H 8.128 8.128 8.262 -0.134 RESID 94 (R): N 120.040 120.040 120.677 -0.637 RESID 94 (R): H 8.178 8.178 8.689 -0.511 RESID 95 (S): N 118.524 118.524 118.991 -0.467 RESID 95 (S): H 8.325 8.325 8.567 -0.242 RESID 97 (E): N 120.828 120.828 122.557 -1.729 RESID 97 (E): H 8.481 8.481 8.885 -0.404 RESID 98 (K): N 122.084 122.084 119.164 2.920 RESID 98 (K): H 8.211 8.211 7.779 0.432 RESID 99 (A): N 125.318 125.318 123.927 1.391 RESID 99 (A): H 8.280 8.280 8.380 -0.100 RESID 100 (S): N 114.843 114.843 109.064 5.779 RESID 100 (S): H 8.262 8.262 7.887 0.375 RESID 101 (N): N 120.169 120.169 119.465 0.704 RESID 101 (N): H 8.260 8.260 8.246 0.014 RESID 102 (M): N 120.309 120.309 119.841 0.468 RESID 102 (M): H 8.262 8.262 8.342 -0.080 RESID 103 (E): N 121.199 121.199 124.028 -2.829 RESID 103 (E): H 8.345 8.345 8.382 -0.037 RESID 104 (N): N 119.139 119.139 118.280 0.859 RESID 104 (N): H 8.385 8.385 8.514 -0.129 RESID 105 (N): N 119.640 119.640 118.248 1.392 RESID 105 (N): H 8.400 8.400 8.224 0.176 N HA C CA CB H RESID 4 (S): -3.604 ----- ----- ----- ----- -0.127 RESID 5 (L): 3.052 ----- ----- ----- ----- 0.110 RESID 6 (S): 0.525 ----- ----- ----- ----- -0.370 RESID 7 (N): 2.245 ----- ----- ----- ----- 0.120 RESID 8 (F): -1.983 ----- ----- ----- ----- -0.052 RESID 9 (A): -0.647 ----- ----- ----- ----- -0.532 RESID 10 (N): -0.218 ----- ----- ----- ----- -0.048 RESID 11 (V): 1.551 ----- ----- ----- ----- -0.260 RESID 12 (G): -3.459 ----- ----- ----- ----- -0.071 RESID 13 (V): 0.458 ----- ----- ----- ----- 0.238 RESID 14 (G): -1.632 ----- ----- ----- ----- 0.209 RESID 15 (T): -1.709 ----- ----- ----- ----- -0.022 RESID 16 (S): -1.150 ----- ----- ----- ----- 0.053 RESID 17 (S): -3.108 ----- ----- ----- ----- -0.238 RESID 18 (G): -2.826 ----- ----- ----- ----- -0.101 RESID 19 (K): -0.556 ----- ----- ----- ----- -0.386 RESID 20 (Q): -1.700 ----- ----- ----- ----- -0.154 RESID 21 (K): 1.780 ----- ----- ----- ----- -0.197 RESID 22 (R): -2.197 ----- ----- ----- ----- -0.741 RESID 23 (Y): 3.422 ----- ----- ----- ----- -0.051 RESID 24 (K): 10.152 ----- ----- ----- ----- 0.757 RESID 25 (F): 8.312 ----- ----- ----- ----- 0.730 RESID 26 (S): -0.945 ----- ----- ----- ----- 0.674 RESID 27 (A): -1.103 ----- ----- ----- ----- 0.046 RESID 28 (S): 0.534 ----- ----- ----- ----- -0.119 RESID 29 (E): 3.345 ----- ----- ----- ----- -0.663 RESID 30 (D): 2.604 ----- ----- ----- ----- -0.100 RESID 31 (E): -1.569 ----- ----- ----- ----- 0.604 RESID 32 (A): -0.768 ----- ----- ----- ----- -0.499 RESID 33 (I): -1.329 ----- ----- ----- ----- 0.758 RESID 34 (I): 0.697 ----- ----- ----- ----- 0.117 RESID 35 (K): -0.130 ----- ----- ----- ----- 0.426 RESID 36 (G): 1.827 ----- ----- ----- ----- 0.922 RESID 37 (L): 0.952 ----- ----- ----- ----- 0.651 RESID 38 (A): -2.866 ----- ----- ----- ----- -0.576 RESID 39 (R): 1.972 ----- ----- ----- ----- 0.049 RESID 40 (F): 1.017 ----- ----- ----- ----- 0.463 RESID 41 (T): -1.793 ----- ----- ----- ----- -0.649 RESID 42 (K): -2.606 ----- ----- ----- ----- -0.921 RESID 43 (G): 1.265 ----- ----- ----- ----- 0.699 RESID 44 (Q): 3.034 ----- ----- ----- ----- 0.323 RESID 45 (Q): 1.970 ----- ----- ----- ----- 0.443 RESID 46 (R): -2.587 ----- ----- ----- ----- -1.283 RESID 47 (F): -3.960 ----- ----- ----- ----- -0.058 RESID 48 (Q): 3.443 ----- ----- ----- ----- -0.068 RESID 49 (Q): -2.409 ----- ----- ----- ----- -0.137 RESID 50 (I): -0.523 ----- ----- ----- ----- -0.408 RESID 51 (Y): -2.207 ----- ----- ----- ----- 0.499 RESID 52 (Y): -3.524 ----- ----- ----- ----- -0.012 RESID 53 (A): 0.138 ----- ----- ----- ----- 0.386 RESID 54 (Y): -4.231 ----- ----- ----- ----- -1.051 RESID 55 (R): -2.262 ----- ----- ----- ----- -1.127 RESID 56 (S): -2.631 ----- ----- ----- ----- 0.316 RESID 57 (V): 1.186 ----- ----- ----- ----- 0.252 RESID 58 (W): -5.598 ----- ----- ----- ----- -0.950 RESID 59 (H): 3.344 ----- ----- ----- ----- 0.421 RESID 61 (A): 1.230 ----- ----- ----- ----- 0.298 RESID 62 (R): 0.683 ----- ----- ----- ----- -0.129 RESID 63 (T): 4.377 ----- ----- ----- ----- -0.969 RESID 64 (V): -0.439 ----- ----- ----- ----- -0.221 RESID 65 (S): 0.072 ----- ----- ----- ----- 0.096 RESID 66 (Q): -2.280 ----- ----- ----- ----- -0.319 RESID 67 (L): -2.179 ----- ----- ----- ----- 0.234 RESID 68 (Y): 1.417 ----- ----- ----- ----- -0.506 RESID 69 (D): -1.085 ----- ----- ----- ----- 0.996 RESID 70 (H): 1.499 ----- ----- ----- ----- 0.739 RESID 71 (W): -0.248 ----- ----- ----- ----- -0.246 RESID 73 (G): -3.439 ----- ----- ----- ----- 0.076 RESID 74 (T): -2.676 ----- ----- ----- ----- -0.283 RESID 75 (L): 2.262 ----- ----- ----- ----- 0.502 RESID 76 (R): -0.857 ----- ----- ----- ----- 0.898 RESID 80 (I): 5.245 ----- ----- ----- ----- 0.214 RESID 81 (Q): -0.567 ----- ----- ----- ----- -0.673 RESID 83 (Q): 4.142 ----- ----- ----- ----- 0.385 RESID 84 (G): 1.844 ----- ----- ----- ----- 0.240 RESID 85 (Y): -1.825 ----- ----- ----- ----- -0.470 RESID 86 (R): -0.407 ----- ----- ----- ----- -0.307 RESID 87 (G): -1.320 ----- ----- ----- ----- -0.392 RESID 88 (K): -0.725 ----- ----- ----- ----- 0.279 RESID 89 (N): 0.374 ----- ----- ----- ----- 0.287 RESID 90 (S): 1.564 ----- ----- ----- ----- 0.124 RESID 91 (V): 2.996 ----- ----- ----- ----- 0.259 RESID 92 (A): -2.952 ----- ----- ----- ----- -0.282 RESID 93 (A): -2.311 ----- ----- ----- ----- -0.134 RESID 94 (R): -0.637 ----- ----- ----- ----- -0.511 RESID 95 (S): -0.467 ----- ----- ----- ----- -0.242 RESID 97 (E): -1.729 ----- ----- ----- ----- -0.404 RESID 98 (K): 2.920 ----- ----- ----- ----- 0.432 RESID 99 (A): 1.391 ----- ----- ----- ----- -0.100 RESID 100 (S): 5.779 ----- ----- ----- ----- 0.375 RESID 101 (N): 0.704 ----- ----- ----- ----- 0.014 RESID 102 (M): 0.468 ----- ----- ----- ----- -0.080 RESID 103 (E): -2.829 ----- ----- ----- ----- -0.037 RESID 104 (N): 0.859 ----- ----- ----- ----- -0.129 RESID 105 (N): 1.392 ----- ----- ----- ----- 0.176 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 96 Average Difference: -0.042 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 96 Average Difference: 0.015 +/- 0.473 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 111.860 -2.009 RESID 3 (G): H 8.585 8.585 8.503 0.082 RESID 4 (S): N 115.542 115.542 119.517 -3.975 RESID 4 (S): H 8.129 8.129 8.517 -0.388 RESID 5 (L): N 123.929 123.929 122.564 1.365 RESID 5 (L): H 8.315 8.315 8.438 -0.123 RESID 6 (S): N 115.912 115.912 113.980 1.932 RESID 6 (S): H 8.191 8.191 8.559 -0.368 RESID 7 (N): N 120.407 120.407 119.993 0.414 RESID 7 (N): H 8.400 8.400 8.567 -0.167 RESID 8 (F): N 120.059 120.059 121.754 -1.695 RESID 8 (F): H 8.083 8.083 8.379 -0.296 RESID 9 (A): N 124.325 124.325 123.068 1.257 RESID 9 (A): H 8.072 8.072 8.051 0.021 RESID 10 (N): N 117.559 117.559 118.063 -0.504 RESID 10 (N): H 8.237 8.237 8.301 -0.064 RESID 11 (V): N 119.391 119.391 118.844 0.547 RESID 11 (V): H 7.949 7.949 8.521 -0.572 RESID 12 (G): N 112.124 112.124 113.681 -1.557 RESID 12 (G): H 8.426 8.426 8.194 0.232 RESID 13 (V): N 118.978 118.978 119.577 -0.599 RESID 13 (V): H 7.980 7.980 8.157 -0.177 RESID 14 (G): N 112.259 112.259 117.167 -4.908 RESID 14 (G): H 8.510 8.510 8.842 -0.332 RESID 15 (T): N 113.294 113.294 115.724 -2.430 RESID 15 (T): H 8.058 8.058 8.120 -0.062 RESID 16 (S): N 118.015 118.015 117.879 0.136 RESID 16 (S): H 8.409 8.409 7.811 0.598 RESID 17 (S): N 117.642 117.642 117.196 0.446 RESID 17 (S): H 8.336 8.336 8.561 -0.225 RESID 18 (G): N 110.661 110.661 112.303 -1.642 RESID 18 (G): H 8.369 8.369 8.352 0.017 RESID 19 (K): N 120.510 120.510 121.985 -1.475 RESID 19 (K): H 8.105 8.105 8.453 -0.348 RESID 20 (Q): N 120.815 120.815 120.960 -0.145 RESID 20 (Q): H 8.255 8.255 8.424 -0.169 RESID 21 (K): N 123.190 123.190 120.158 3.032 RESID 21 (K): H 8.235 8.235 8.454 -0.219 RESID 22 (R): N 122.038 122.038 123.164 -1.126 RESID 22 (R): H 8.005 8.005 8.716 -0.711 RESID 23 (Y): N 122.249 122.249 123.921 -1.672 RESID 23 (Y): H 8.332 8.332 8.695 -0.363 RESID 24 (K): N 125.906 125.906 121.084 4.822 RESID 24 (K): H 8.591 8.591 8.181 0.410 RESID 25 (F): N 124.526 124.526 121.253 3.273 RESID 25 (F): H 8.875 8.875 8.153 0.722 RESID 26 (S): N 121.585 121.585 120.858 0.727 RESID 26 (S): H 9.536 9.536 8.811 0.725 RESID 27 (A): N 124.035 124.035 122.730 1.305 RESID 27 (A): H 9.042 9.042 8.341 0.701 RESID 28 (S): N 112.803 112.803 116.638 -3.835 RESID 28 (S): H 8.323 8.323 8.437 -0.114 RESID 29 (E): N 123.527 123.527 121.292 2.235 RESID 29 (E): H 7.860 7.860 7.654 0.206 RESID 30 (D): N 120.194 120.194 119.718 0.476 RESID 30 (D): H 8.262 8.262 7.735 0.527 RESID 31 (E): N 117.806 117.806 119.193 -1.387 RESID 31 (E): H 8.179 8.179 7.564 0.615 RESID 32 (A): N 121.610 121.610 122.417 -0.807 RESID 32 (A): H 7.639 7.639 7.889 -0.250 RESID 33 (I): N 117.076 117.076 118.601 -1.525 RESID 33 (I): H 8.144 8.144 7.331 0.813 RESID 34 (I): N 118.607 118.607 117.585 1.022 RESID 34 (I): H 7.925 7.925 7.847 0.078 RESID 35 (K): N 120.394 120.394 120.031 0.363 RESID 35 (K): H 8.578 8.578 8.170 0.408 RESID 36 (G): N 110.322 110.322 107.974 2.348 RESID 36 (G): H 8.866 8.866 8.043 0.824 RESID 37 (L): N 123.178 123.178 122.051 1.127 RESID 37 (L): H 8.610 8.610 8.164 0.446 RESID 38 (A): N 117.618 117.618 121.030 -3.412 RESID 38 (A): H 7.016 7.016 7.650 -0.634 RESID 39 (R): N 118.101 118.101 115.932 2.169 RESID 39 (R): H 7.274 7.274 7.145 0.129 RESID 40 (F): N 120.820 120.820 115.529 5.291 RESID 40 (F): H 8.317 8.317 7.129 1.188 RESID 41 (T): N 111.784 111.784 117.223 -5.439 RESID 41 (T): H 7.967 7.967 8.566 -0.599 RESID 42 (K): N 119.745 119.745 126.521 -6.776 RESID 42 (K): H 7.909 7.909 8.557 -0.648 RESID 43 (G): N 109.836 109.836 109.160 0.676 RESID 43 (G): H 8.413 8.413 7.566 0.847 RESID 44 (Q): N 119.385 119.385 118.635 0.750 RESID 44 (Q): H 8.701 8.701 8.389 0.312 RESID 45 (Q): N 117.945 117.945 115.976 1.969 RESID 45 (Q): H 8.701 8.701 8.334 0.367 RESID 46 (R): N 120.031 120.031 121.455 -1.424 RESID 46 (R): H 7.508 7.508 8.612 -1.104 RESID 47 (F): N 114.942 114.942 117.573 -2.631 RESID 47 (F): H 8.192 8.192 7.915 0.277 RESID 48 (Q): N 122.079 122.079 117.769 4.310 RESID 48 (Q): H 7.952 7.952 7.962 -0.010 RESID 49 (Q): N 117.512 117.512 119.739 -2.227 RESID 49 (Q): H 7.873 7.873 7.876 -0.003 RESID 50 (I): N 119.870 119.870 120.602 -0.732 RESID 50 (I): H 8.000 8.000 8.697 -0.697 RESID 51 (Y): N 119.329 119.329 121.845 -2.516 RESID 51 (Y): H 8.349 8.349 8.015 0.334 RESID 52 (Y): N 114.638 114.638 116.641 -2.003 RESID 52 (Y): H 8.042 8.042 7.741 0.301 RESID 53 (A): N 122.239 122.239 121.820 0.419 RESID 53 (A): H 8.332 8.332 7.676 0.656 RESID 54 (Y): N 115.435 115.435 118.147 -2.712 RESID 54 (Y): H 7.358 7.358 8.424 -1.066 RESID 55 (R): N 118.154 118.154 122.414 -4.260 RESID 55 (R): H 6.625 6.625 7.380 -0.755 RESID 56 (S): N 110.807 110.807 113.815 -3.008 RESID 56 (S): H 8.149 8.149 7.618 0.531 RESID 57 (V): N 120.648 120.648 118.615 2.033 RESID 57 (V): H 7.790 7.790 7.870 -0.080 RESID 58 (W): N 114.004 114.004 119.345 -5.341 RESID 58 (W): H 5.902 5.902 7.718 -1.816 RESID 59 (H): N 125.034 125.034 118.605 6.429 RESID 59 (H): H 8.658 8.658 8.155 0.503 RESID 61 (A): N 123.740 123.740 122.682 1.058 RESID 61 (A): H 8.220 8.220 7.886 0.334 RESID 62 (R): N 120.118 120.118 119.994 0.124 RESID 62 (R): H 8.221 8.221 8.606 -0.385 RESID 63 (T): N 114.028 114.028 117.636 -3.608 RESID 63 (T): H 6.860 6.860 8.269 -1.409 RESID 64 (V): N 120.498 120.498 123.819 -3.321 RESID 64 (V): H 8.104 8.104 8.197 -0.093 RESID 65 (S): N 113.818 113.818 114.306 -0.488 RESID 65 (S): H 8.210 8.210 8.199 0.011 RESID 66 (Q): N 119.304 119.304 121.273 -1.969 RESID 66 (Q): H 7.471 7.471 7.658 -0.187 RESID 67 (L): N 118.987 118.987 121.291 -2.304 RESID 67 (L): H 7.724 7.724 7.487 0.237 RESID 68 (Y): N 118.918 118.918 117.257 1.661 RESID 68 (Y): H 7.560 7.560 8.118 -0.558 RESID 69 (D): N 119.021 119.021 120.553 -1.532 RESID 69 (D): H 8.611 8.611 7.596 1.015 RESID 70 (H): N 119.566 119.566 118.475 1.091 RESID 70 (H): H 8.217 8.217 7.638 0.579 RESID 71 (W): N 122.074 122.074 122.313 -0.239 RESID 71 (W): H 8.510 8.510 8.729 -0.219 RESID 73 (G): N 102.171 102.171 105.840 -3.669 RESID 73 (G): H 7.977 7.977 7.899 0.078 RESID 74 (T): N 112.306 112.306 115.772 -3.466 RESID 74 (T): H 7.190 7.190 7.479 -0.289 RESID 75 (L): N 122.319 122.319 119.292 3.027 RESID 75 (L): H 7.735 7.735 7.111 0.624 RESID 76 (R): N 116.956 116.956 118.000 -1.044 RESID 76 (R): H 8.188 8.188 7.116 1.072 RESID 80 (I): N 122.069 122.069 118.512 3.557 RESID 80 (I): H 7.862 7.862 7.729 0.133 RESID 81 (Q): N 122.536 122.536 123.719 -1.183 RESID 81 (Q): H 8.161 8.161 7.978 0.183 RESID 83 (Q): N 120.732 120.732 123.222 -2.490 RESID 83 (Q): H 8.342 8.342 8.778 -0.436 RESID 84 (G): N 109.358 109.358 108.579 0.779 RESID 84 (G): H 8.310 8.310 7.875 0.435 RESID 85 (Y): N 120.275 120.275 121.251 -0.976 RESID 85 (Y): H 8.026 8.026 8.380 -0.354 RESID 86 (R): N 123.513 123.513 123.094 0.419 RESID 86 (R): H 8.217 8.217 9.000 -0.783 RESID 87 (G): N 108.952 108.952 110.171 -1.219 RESID 87 (G): H 7.760 7.760 8.448 -0.688 RESID 88 (K): N 120.704 120.704 120.023 0.681 RESID 88 (K): H 8.193 8.193 8.095 0.098 RESID 89 (N): N 119.295 119.295 119.941 -0.646 RESID 89 (N): H 8.469 8.469 8.500 -0.031 RESID 90 (S): N 116.172 116.172 117.335 -1.163 RESID 90 (S): H 8.164 8.164 8.525 -0.361 RESID 91 (V): N 121.404 121.404 124.477 -3.073 RESID 91 (V): H 8.076 8.076 8.234 -0.158 RESID 92 (A): N 127.063 127.063 128.157 -1.094 RESID 92 (A): H 8.224 8.224 8.235 -0.011 RESID 93 (A): N 123.146 123.146 123.865 -0.719 RESID 93 (A): H 8.128 8.128 8.256 -0.128 RESID 94 (R): N 120.040 120.040 124.963 -4.923 RESID 94 (R): H 8.178 8.178 8.557 -0.379 RESID 95 (S): N 118.524 118.524 119.222 -0.698 RESID 95 (S): H 8.325 8.325 8.430 -0.105 RESID 97 (E): N 120.828 120.828 118.741 2.087 RESID 97 (E): H 8.481 8.481 8.452 0.029 RESID 98 (K): N 122.084 122.084 119.263 2.821 RESID 98 (K): H 8.211 8.211 8.467 -0.256 RESID 99 (A): N 125.318 125.318 123.173 2.145 RESID 99 (A): H 8.280 8.280 8.024 0.256 RESID 100 (S): N 114.843 114.843 115.573 -0.730 RESID 100 (S): H 8.262 8.262 8.512 -0.250 RESID 101 (N): N 120.169 120.169 120.980 -0.811 RESID 101 (N): H 8.260 8.260 8.304 -0.044 RESID 102 (M): N 120.309 120.309 124.665 -4.356 RESID 102 (M): H 8.262 8.262 8.811 -0.549 RESID 103 (E): N 121.199 121.199 120.644 0.555 RESID 103 (E): H 8.345 8.345 8.615 -0.270 RESID 104 (N): N 119.139 119.139 115.212 3.927 RESID 104 (N): H 8.385 8.385 8.187 0.198 RESID 105 (N): N 119.640 119.640 119.136 0.504 RESID 105 (N): H 8.400 8.400 8.517 -0.117 N HA C CA CB H RESID 4 (S): -3.975 ----- ----- ----- ----- -0.388 RESID 5 (L): 1.365 ----- ----- ----- ----- -0.123 RESID 6 (S): 1.932 ----- ----- ----- ----- -0.368 RESID 7 (N): 0.414 ----- ----- ----- ----- -0.167 RESID 8 (F): -1.695 ----- ----- ----- ----- -0.296 RESID 9 (A): 1.257 ----- ----- ----- ----- 0.021 RESID 10 (N): -0.504 ----- ----- ----- ----- -0.064 RESID 11 (V): 0.547 ----- ----- ----- ----- -0.572 RESID 12 (G): -1.557 ----- ----- ----- ----- 0.232 RESID 13 (V): -0.599 ----- ----- ----- ----- -0.177 RESID 14 (G): -4.908 ----- ----- ----- ----- -0.332 RESID 15 (T): -2.430 ----- ----- ----- ----- -0.062 RESID 16 (S): 0.136 ----- ----- ----- ----- 0.598 RESID 17 (S): 0.446 ----- ----- ----- ----- -0.225 RESID 18 (G): -1.642 ----- ----- ----- ----- 0.017 RESID 19 (K): -1.475 ----- ----- ----- ----- -0.348 RESID 20 (Q): -0.145 ----- ----- ----- ----- -0.169 RESID 21 (K): 3.032 ----- ----- ----- ----- -0.219 RESID 22 (R): -1.126 ----- ----- ----- ----- -0.711 RESID 23 (Y): -1.672 ----- ----- ----- ----- -0.363 RESID 24 (K): 4.822 ----- ----- ----- ----- 0.410 RESID 25 (F): 3.273 ----- ----- ----- ----- 0.722 RESID 26 (S): 0.727 ----- ----- ----- ----- 0.725 RESID 27 (A): 1.305 ----- ----- ----- ----- 0.701 RESID 28 (S): -3.835 ----- ----- ----- ----- -0.114 RESID 29 (E): 2.235 ----- ----- ----- ----- 0.206 RESID 30 (D): 0.476 ----- ----- ----- ----- 0.527 RESID 31 (E): -1.387 ----- ----- ----- ----- 0.615 RESID 32 (A): -0.807 ----- ----- ----- ----- -0.250 RESID 33 (I): -1.525 ----- ----- ----- ----- 0.813 RESID 34 (I): 1.022 ----- ----- ----- ----- 0.078 RESID 35 (K): 0.363 ----- ----- ----- ----- 0.408 RESID 36 (G): 2.348 ----- ----- ----- ----- 0.824 RESID 37 (L): 1.127 ----- ----- ----- ----- 0.446 RESID 38 (A): -3.412 ----- ----- ----- ----- -0.634 RESID 39 (R): 2.169 ----- ----- ----- ----- 0.129 RESID 40 (F): 5.291 ----- ----- ----- ----- 1.188 RESID 41 (T): -5.439 ----- ----- ----- ----- -0.599 RESID 42 (K): -6.776 ----- ----- ----- ----- -0.648 RESID 43 (G): 0.676 ----- ----- ----- ----- 0.847 RESID 44 (Q): 0.750 ----- ----- ----- ----- 0.312 RESID 45 (Q): 1.969 ----- ----- ----- ----- 0.367 RESID 46 (R): -1.424 ----- ----- ----- ----- -1.104 RESID 47 (F): -2.631 ----- ----- ----- ----- 0.277 RESID 48 (Q): 4.310 ----- ----- ----- ----- -0.010 RESID 49 (Q): -2.227 ----- ----- ----- ----- -0.003 RESID 50 (I): -0.732 ----- ----- ----- ----- -0.697 RESID 51 (Y): -2.516 ----- ----- ----- ----- 0.334 RESID 52 (Y): -2.003 ----- ----- ----- ----- 0.301 RESID 53 (A): 0.419 ----- ----- ----- ----- 0.656 RESID 54 (Y): -2.712 ----- ----- ----- ----- -1.066 RESID 55 (R): -4.260 ----- ----- ----- ----- -0.755 RESID 56 (S): -3.008 ----- ----- ----- ----- 0.531 RESID 57 (V): 2.033 ----- ----- ----- ----- -0.080 RESID 58 (W): -5.341 ----- ----- ----- ----- -1.816 RESID 59 (H): 6.429 ----- ----- ----- ----- 0.503 RESID 61 (A): 1.058 ----- ----- ----- ----- 0.334 RESID 62 (R): 0.124 ----- ----- ----- ----- -0.385 RESID 63 (T): -3.608 ----- ----- ----- ----- -1.409 RESID 64 (V): -3.321 ----- ----- ----- ----- -0.093 RESID 65 (S): -0.488 ----- ----- ----- ----- 0.011 RESID 66 (Q): -1.969 ----- ----- ----- ----- -0.187 RESID 67 (L): -2.304 ----- ----- ----- ----- 0.237 RESID 68 (Y): 1.661 ----- ----- ----- ----- -0.558 RESID 69 (D): -1.532 ----- ----- ----- ----- 1.015 RESID 70 (H): 1.091 ----- ----- ----- ----- 0.579 RESID 71 (W): -0.239 ----- ----- ----- ----- -0.219 RESID 73 (G): -3.669 ----- ----- ----- ----- 0.078 RESID 74 (T): -3.466 ----- ----- ----- ----- -0.289 RESID 75 (L): 3.027 ----- ----- ----- ----- 0.624 RESID 76 (R): -1.044 ----- ----- ----- ----- 1.072 RESID 80 (I): 3.557 ----- ----- ----- ----- 0.133 RESID 81 (Q): -1.183 ----- ----- ----- ----- 0.183 RESID 83 (Q): -2.490 ----- ----- ----- ----- -0.436 RESID 84 (G): 0.779 ----- ----- ----- ----- 0.435 RESID 85 (Y): -0.976 ----- ----- ----- ----- -0.354 RESID 86 (R): 0.419 ----- ----- ----- ----- -0.783 RESID 87 (G): -1.219 ----- ----- ----- ----- -0.688 RESID 88 (K): 0.681 ----- ----- ----- ----- 0.098 RESID 89 (N): -0.646 ----- ----- ----- ----- -0.031 RESID 90 (S): -1.163 ----- ----- ----- ----- -0.361 RESID 91 (V): -3.073 ----- ----- ----- ----- -0.158 RESID 92 (A): -1.094 ----- ----- ----- ----- -0.011 RESID 93 (A): -0.719 ----- ----- ----- ----- -0.128 RESID 94 (R): -4.923 ----- ----- ----- ----- -0.379 RESID 95 (S): -0.698 ----- ----- ----- ----- -0.105 RESID 97 (E): 2.087 ----- ----- ----- ----- 0.029 RESID 98 (K): 2.821 ----- ----- ----- ----- -0.256 RESID 99 (A): 2.145 ----- ----- ----- ----- 0.256 RESID 100 (S): -0.730 ----- ----- ----- ----- -0.250 RESID 101 (N): -0.811 ----- ----- ----- ----- -0.044 RESID 102 (M): -4.356 ----- ----- ----- ----- -0.549 RESID 103 (E): 0.555 ----- ----- ----- ----- -0.270 RESID 104 (N): 3.927 ----- ----- ----- ----- 0.198 RESID 105 (N): 0.504 ----- ----- ----- ----- -0.117 DATA CS_STAT_INFO N RMS: 2.539 ppm Count: 96 Average Difference: 0.460 +/- 2.510 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 96 Average Difference: 0.024 +/- 0.525 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 113.560 -3.709 RESID 3 (G): H 8.585 8.585 8.778 -0.193 RESID 4 (S): N 115.542 115.542 117.458 -1.916 RESID 4 (S): H 8.129 8.129 8.190 -0.061 RESID 5 (L): N 123.929 123.929 123.080 0.849 RESID 5 (L): H 8.315 8.315 8.288 0.027 RESID 6 (S): N 115.912 115.912 121.888 -5.976 RESID 6 (S): H 8.191 8.191 8.454 -0.263 RESID 7 (N): N 120.407 120.407 121.652 -1.245 RESID 7 (N): H 8.400 8.400 8.373 0.027 RESID 8 (F): N 120.059 120.059 120.853 -0.794 RESID 8 (F): H 8.083 8.083 8.519 -0.436 RESID 9 (A): N 124.325 124.325 127.790 -3.465 RESID 9 (A): H 8.072 8.072 8.649 -0.577 RESID 10 (N): N 117.559 117.559 122.039 -4.480 RESID 10 (N): H 8.237 8.237 8.509 -0.272 RESID 11 (V): N 119.391 119.391 117.211 2.180 RESID 11 (V): H 7.949 7.949 7.964 -0.015 RESID 12 (G): N 112.124 112.124 110.673 1.451 RESID 12 (G): H 8.426 8.426 8.261 0.165 RESID 13 (V): N 118.978 118.978 116.065 2.913 RESID 13 (V): H 7.980 7.980 8.637 -0.657 RESID 14 (G): N 112.259 112.259 109.269 2.990 RESID 14 (G): H 8.510 8.510 8.400 0.110 RESID 15 (T): N 113.294 113.294 115.964 -2.670 RESID 15 (T): H 8.058 8.058 8.333 -0.275 RESID 16 (S): N 118.015 118.015 116.988 1.027 RESID 16 (S): H 8.409 8.409 8.675 -0.266 RESID 17 (S): N 117.642 117.642 114.996 2.646 RESID 17 (S): H 8.336 8.336 8.315 0.021 RESID 18 (G): N 110.661 110.661 107.753 2.908 RESID 18 (G): H 8.369 8.369 8.359 0.010 RESID 19 (K): N 120.510 120.510 121.568 -1.058 RESID 19 (K): H 8.105 8.105 8.326 -0.221 RESID 20 (Q): N 120.815 120.815 124.351 -3.536 RESID 20 (Q): H 8.255 8.255 8.708 -0.453 RESID 21 (K): N 123.190 123.190 119.203 3.987 RESID 21 (K): H 8.235 8.235 8.418 -0.183 RESID 22 (R): N 122.038 122.038 120.731 1.307 RESID 22 (R): H 8.005 8.005 7.960 0.045 RESID 23 (Y): N 122.249 122.249 122.829 -0.580 RESID 23 (Y): H 8.332 8.332 8.373 -0.041 RESID 24 (K): N 125.906 125.906 118.702 7.204 RESID 24 (K): H 8.591 8.591 7.887 0.704 RESID 25 (F): N 124.526 124.526 123.320 1.206 RESID 25 (F): H 8.875 8.875 7.955 0.920 RESID 26 (S): N 121.585 121.585 121.008 0.577 RESID 26 (S): H 9.536 9.536 7.796 1.740 RESID 27 (A): N 124.035 124.035 124.819 -0.784 RESID 27 (A): H 9.042 9.042 8.640 0.402 RESID 28 (S): N 112.803 112.803 117.100 -4.297 RESID 28 (S): H 8.323 8.323 8.623 -0.300 RESID 29 (E): N 123.527 123.527 120.552 2.975 RESID 29 (E): H 7.860 7.860 7.483 0.377 RESID 30 (D): N 120.194 120.194 119.696 0.498 RESID 30 (D): H 8.262 8.262 8.270 -0.008 RESID 31 (E): N 117.806 117.806 119.672 -1.866 RESID 31 (E): H 8.179 8.179 8.127 0.052 RESID 32 (A): N 121.610 121.610 121.611 -0.001 RESID 32 (A): H 7.639 7.639 7.601 0.038 RESID 33 (I): N 117.076 117.076 118.368 -1.292 RESID 33 (I): H 8.144 8.144 7.180 0.964 RESID 34 (I): N 118.607 118.607 117.642 0.965 RESID 34 (I): H 7.925 7.925 8.249 -0.324 RESID 35 (K): N 120.394 120.394 120.469 -0.075 RESID 35 (K): H 8.578 8.578 7.913 0.665 RESID 36 (G): N 110.322 110.322 108.586 1.736 RESID 36 (G): H 8.866 8.866 8.056 0.810 RESID 37 (L): N 123.178 123.178 121.929 1.249 RESID 37 (L): H 8.610 8.610 8.313 0.297 RESID 38 (A): N 117.618 117.618 119.950 -2.332 RESID 38 (A): H 7.016 7.016 7.582 -0.566 RESID 39 (R): N 118.101 118.101 115.654 2.447 RESID 39 (R): H 7.274 7.274 7.369 -0.095 RESID 40 (F): N 120.820 120.820 120.084 0.736 RESID 40 (F): H 8.317 8.317 8.364 -0.047 RESID 41 (T): N 111.784 111.784 114.841 -3.057 RESID 41 (T): H 7.967 7.967 8.245 -0.278 RESID 42 (K): N 119.745 119.745 121.634 -1.889 RESID 42 (K): H 7.909 7.909 8.264 -0.355 RESID 43 (G): N 109.836 109.836 108.162 1.674 RESID 43 (G): H 8.413 8.413 8.101 0.312 RESID 44 (Q): N 119.385 119.385 119.112 0.273 RESID 44 (Q): H 8.701 8.701 8.548 0.153 RESID 45 (Q): N 117.945 117.945 115.818 2.127 RESID 45 (Q): H 8.701 8.701 8.227 0.474 RESID 46 (R): N 120.031 120.031 118.916 1.115 RESID 46 (R): H 7.508 7.508 8.056 -0.548 RESID 47 (F): N 114.942 114.942 119.584 -4.642 RESID 47 (F): H 8.192 8.192 7.448 0.744 RESID 48 (Q): N 122.079 122.079 117.530 4.549 RESID 48 (Q): H 7.952 7.952 8.163 -0.211 RESID 49 (Q): N 117.512 117.512 119.237 -1.725 RESID 49 (Q): H 7.873 7.873 7.614 0.259 RESID 50 (I): N 119.870 119.870 120.658 -0.788 RESID 50 (I): H 8.000 8.000 8.394 -0.394 RESID 51 (Y): N 119.329 119.329 121.372 -2.043 RESID 51 (Y): H 8.349 8.349 7.820 0.529 RESID 52 (Y): N 114.638 114.638 114.846 -0.208 RESID 52 (Y): H 8.042 8.042 7.402 0.640 RESID 53 (A): N 122.239 122.239 121.219 1.020 RESID 53 (A): H 8.332 8.332 7.712 0.620 RESID 54 (Y): N 115.435 115.435 118.285 -2.850 RESID 54 (Y): H 7.358 7.358 8.483 -1.125 RESID 55 (R): N 118.154 118.154 121.260 -3.106 RESID 55 (R): H 6.625 6.625 7.192 -0.567 RESID 56 (S): N 110.807 110.807 112.642 -1.835 RESID 56 (S): H 8.149 8.149 7.448 0.701 RESID 57 (V): N 120.648 120.648 118.789 1.859 RESID 57 (V): H 7.790 7.790 7.607 0.183 RESID 58 (W): N 114.004 114.004 119.344 -5.340 RESID 58 (W): H 5.902 5.902 7.140 -1.238 RESID 59 (H): N 125.034 125.034 117.779 7.255 RESID 59 (H): H 8.658 8.658 8.742 -0.084 RESID 61 (A): N 123.740 123.740 123.096 0.644 RESID 61 (A): H 8.220 8.220 8.379 -0.159 RESID 62 (R): N 120.118 120.118 119.015 1.103 RESID 62 (R): H 8.221 8.221 8.068 0.153 RESID 63 (T): N 114.028 114.028 112.494 1.534 RESID 63 (T): H 6.860 6.860 8.203 -1.343 RESID 64 (V): N 120.498 120.498 123.831 -3.333 RESID 64 (V): H 8.104 8.104 7.881 0.223 RESID 65 (S): N 113.818 113.818 114.184 -0.366 RESID 65 (S): H 8.210 8.210 7.853 0.357 RESID 66 (Q): N 119.304 119.304 119.783 -0.479 RESID 66 (Q): H 7.471 7.471 8.247 -0.776 RESID 67 (L): N 118.987 118.987 120.514 -1.527 RESID 67 (L): H 7.724 7.724 6.884 0.840 RESID 68 (Y): N 118.918 118.918 117.292 1.626 RESID 68 (Y): H 7.560 7.560 8.099 -0.539 RESID 69 (D): N 119.021 119.021 120.022 -1.001 RESID 69 (D): H 8.611 8.611 7.758 0.853 RESID 70 (H): N 119.566 119.566 116.127 3.439 RESID 70 (H): H 8.217 8.217 7.708 0.509 RESID 71 (W): N 122.074 122.074 122.167 -0.093 RESID 71 (W): H 8.510 8.510 8.650 -0.140 RESID 73 (G): N 102.171 102.171 104.222 -2.051 RESID 73 (G): H 7.977 7.977 7.801 0.176 RESID 74 (T): N 112.306 112.306 115.600 -3.294 RESID 74 (T): H 7.190 7.190 7.653 -0.463 RESID 75 (L): N 122.319 122.319 120.539 1.780 RESID 75 (L): H 7.735 7.735 7.245 0.490 RESID 76 (R): N 116.956 116.956 122.077 -5.121 RESID 76 (R): H 8.188 8.188 8.288 -0.100 RESID 80 (I): N 122.069 122.069 119.894 2.175 RESID 80 (I): H 7.862 7.862 8.248 -0.386 RESID 81 (Q): N 122.536 122.536 123.386 -0.850 RESID 81 (Q): H 8.161 8.161 8.490 -0.329 RESID 83 (Q): N 120.732 120.732 117.522 3.210 RESID 83 (Q): H 8.342 8.342 8.348 -0.006 RESID 84 (G): N 109.358 109.358 110.578 -1.220 RESID 84 (G): H 8.310 8.310 8.476 -0.166 RESID 85 (Y): N 120.275 120.275 120.646 -0.371 RESID 85 (Y): H 8.026 8.026 8.248 -0.222 RESID 86 (R): N 123.513 123.513 122.369 1.144 RESID 86 (R): H 8.217 8.217 8.584 -0.367 RESID 87 (G): N 108.952 108.952 109.482 -0.530 RESID 87 (G): H 7.760 7.760 8.303 -0.543 RESID 88 (K): N 120.704 120.704 121.302 -0.598 RESID 88 (K): H 8.193 8.193 8.255 -0.062 RESID 89 (N): N 119.295 119.295 120.582 -1.287 RESID 89 (N): H 8.469 8.469 8.541 -0.072 RESID 90 (S): N 116.172 116.172 119.473 -3.301 RESID 90 (S): H 8.164 8.164 8.566 -0.402 RESID 91 (V): N 121.404 121.404 127.033 -5.629 RESID 91 (V): H 8.076 8.076 8.367 -0.291 RESID 92 (A): N 127.063 127.063 126.595 0.468 RESID 92 (A): H 8.224 8.224 8.213 0.011 RESID 93 (A): N 123.146 123.146 126.228 -3.082 RESID 93 (A): H 8.128 8.128 8.408 -0.280 RESID 94 (R): N 120.040 120.040 120.201 -0.161 RESID 94 (R): H 8.178 8.178 7.805 0.373 RESID 95 (S): N 118.524 118.524 119.658 -1.134 RESID 95 (S): H 8.325 8.325 8.739 -0.414 RESID 97 (E): N 120.828 120.828 119.938 0.890 RESID 97 (E): H 8.481 8.481 8.286 0.195 RESID 98 (K): N 122.084 122.084 122.716 -0.632 RESID 98 (K): H 8.211 8.211 8.115 0.096 RESID 99 (A): N 125.318 125.318 123.642 1.676 RESID 99 (A): H 8.280 8.280 8.219 0.061 RESID 100 (S): N 114.843 114.843 118.683 -3.840 RESID 100 (S): H 8.262 8.262 9.128 -0.866 RESID 101 (N): N 120.169 120.169 119.401 0.768 RESID 101 (N): H 8.260 8.260 8.629 -0.369 RESID 102 (M): N 120.309 120.309 119.423 0.886 RESID 102 (M): H 8.262 8.262 8.109 0.153 RESID 103 (E): N 121.199 121.199 120.793 0.406 RESID 103 (E): H 8.345 8.345 8.256 0.089 RESID 104 (N): N 119.139 119.139 120.069 -0.930 RESID 104 (N): H 8.385 8.385 8.132 0.253 RESID 105 (N): N 119.640 119.640 120.892 -1.252 RESID 105 (N): H 8.400 8.400 8.668 -0.268 N HA C CA CB H RESID 4 (S): -1.916 ----- ----- ----- ----- -0.061 RESID 5 (L): 0.849 ----- ----- ----- ----- 0.027 RESID 6 (S): -5.976 ----- ----- ----- ----- -0.263 RESID 7 (N): -1.245 ----- ----- ----- ----- 0.027 RESID 8 (F): -0.794 ----- ----- ----- ----- -0.436 RESID 9 (A): -3.465 ----- ----- ----- ----- -0.577 RESID 10 (N): -4.480 ----- ----- ----- ----- -0.272 RESID 11 (V): 2.180 ----- ----- ----- ----- -0.015 RESID 12 (G): 1.451 ----- ----- ----- ----- 0.165 RESID 13 (V): 2.913 ----- ----- ----- ----- -0.657 RESID 14 (G): 2.990 ----- ----- ----- ----- 0.110 RESID 15 (T): -2.670 ----- ----- ----- ----- -0.275 RESID 16 (S): 1.027 ----- ----- ----- ----- -0.266 RESID 17 (S): 2.646 ----- ----- ----- ----- 0.021 RESID 18 (G): 2.908 ----- ----- ----- ----- 0.010 RESID 19 (K): -1.058 ----- ----- ----- ----- -0.221 RESID 20 (Q): -3.536 ----- ----- ----- ----- -0.453 RESID 21 (K): 3.987 ----- ----- ----- ----- -0.183 RESID 22 (R): 1.307 ----- ----- ----- ----- 0.045 RESID 23 (Y): -0.580 ----- ----- ----- ----- -0.041 RESID 24 (K): 7.204 ----- ----- ----- ----- 0.704 RESID 25 (F): 1.206 ----- ----- ----- ----- 0.920 RESID 26 (S): 0.577 ----- ----- ----- ----- 1.740 RESID 27 (A): -0.784 ----- ----- ----- ----- 0.402 RESID 28 (S): -4.297 ----- ----- ----- ----- -0.300 RESID 29 (E): 2.975 ----- ----- ----- ----- 0.377 RESID 30 (D): 0.498 ----- ----- ----- ----- -0.008 RESID 31 (E): -1.866 ----- ----- ----- ----- 0.052 RESID 32 (A): -0.001 ----- ----- ----- ----- 0.038 RESID 33 (I): -1.292 ----- ----- ----- ----- 0.964 RESID 34 (I): 0.965 ----- ----- ----- ----- -0.324 RESID 35 (K): -0.075 ----- ----- ----- ----- 0.665 RESID 36 (G): 1.736 ----- ----- ----- ----- 0.810 RESID 37 (L): 1.249 ----- ----- ----- ----- 0.297 RESID 38 (A): -2.332 ----- ----- ----- ----- -0.566 RESID 39 (R): 2.447 ----- ----- ----- ----- -0.095 RESID 40 (F): 0.736 ----- ----- ----- ----- -0.047 RESID 41 (T): -3.057 ----- ----- ----- ----- -0.278 RESID 42 (K): -1.889 ----- ----- ----- ----- -0.355 RESID 43 (G): 1.674 ----- ----- ----- ----- 0.312 RESID 44 (Q): 0.273 ----- ----- ----- ----- 0.153 RESID 45 (Q): 2.127 ----- ----- ----- ----- 0.474 RESID 46 (R): 1.115 ----- ----- ----- ----- -0.548 RESID 47 (F): -4.642 ----- ----- ----- ----- 0.744 RESID 48 (Q): 4.549 ----- ----- ----- ----- -0.211 RESID 49 (Q): -1.725 ----- ----- ----- ----- 0.259 RESID 50 (I): -0.788 ----- ----- ----- ----- -0.394 RESID 51 (Y): -2.043 ----- ----- ----- ----- 0.529 RESID 52 (Y): -0.208 ----- ----- ----- ----- 0.640 RESID 53 (A): 1.020 ----- ----- ----- ----- 0.620 RESID 54 (Y): -2.850 ----- ----- ----- ----- -1.125 RESID 55 (R): -3.106 ----- ----- ----- ----- -0.567 RESID 56 (S): -1.835 ----- ----- ----- ----- 0.701 RESID 57 (V): 1.859 ----- ----- ----- ----- 0.183 RESID 58 (W): -5.340 ----- ----- ----- ----- -1.238 RESID 59 (H): 7.255 ----- ----- ----- ----- -0.084 RESID 61 (A): 0.644 ----- ----- ----- ----- -0.159 RESID 62 (R): 1.103 ----- ----- ----- ----- 0.153 RESID 63 (T): 1.534 ----- ----- ----- ----- -1.343 RESID 64 (V): -3.333 ----- ----- ----- ----- 0.223 RESID 65 (S): -0.366 ----- ----- ----- ----- 0.357 RESID 66 (Q): -0.479 ----- ----- ----- ----- -0.776 RESID 67 (L): -1.527 ----- ----- ----- ----- 0.840 RESID 68 (Y): 1.626 ----- ----- ----- ----- -0.539 RESID 69 (D): -1.001 ----- ----- ----- ----- 0.853 RESID 70 (H): 3.439 ----- ----- ----- ----- 0.509 RESID 71 (W): -0.093 ----- ----- ----- ----- -0.140 RESID 73 (G): -2.051 ----- ----- ----- ----- 0.176 RESID 74 (T): -3.294 ----- ----- ----- ----- -0.463 RESID 75 (L): 1.780 ----- ----- ----- ----- 0.490 RESID 76 (R): -5.121 ----- ----- ----- ----- -0.100 RESID 80 (I): 2.175 ----- ----- ----- ----- -0.386 RESID 81 (Q): -0.850 ----- ----- ----- ----- -0.329 RESID 83 (Q): 3.210 ----- ----- ----- ----- -0.006 RESID 84 (G): -1.220 ----- ----- ----- ----- -0.166 RESID 85 (Y): -0.371 ----- ----- ----- ----- -0.222 RESID 86 (R): 1.144 ----- ----- ----- ----- -0.367 RESID 87 (G): -0.530 ----- ----- ----- ----- -0.543 RESID 88 (K): -0.598 ----- ----- ----- ----- -0.062 RESID 89 (N): -1.287 ----- ----- ----- ----- -0.072 RESID 90 (S): -3.301 ----- ----- ----- ----- -0.402 RESID 91 (V): -5.629 ----- ----- ----- ----- -0.291 RESID 92 (A): 0.468 ----- ----- ----- ----- 0.011 RESID 93 (A): -3.082 ----- ----- ----- ----- -0.280 RESID 94 (R): -0.161 ----- ----- ----- ----- 0.373 RESID 95 (S): -1.134 ----- ----- ----- ----- -0.414 RESID 97 (E): 0.890 ----- ----- ----- ----- 0.195 RESID 98 (K): -0.632 ----- ----- ----- ----- 0.096 RESID 99 (A): 1.676 ----- ----- ----- ----- 0.061 RESID 100 (S): -3.840 ----- ----- ----- ----- -0.866 RESID 101 (N): 0.768 ----- ----- ----- ----- -0.369 RESID 102 (M): 0.886 ----- ----- ----- ----- 0.153 RESID 103 (E): 0.406 ----- ----- ----- ----- 0.089 RESID 104 (N): -0.930 ----- ----- ----- ----- 0.253 RESID 105 (N): -1.252 ----- ----- ----- ----- -0.268 DATA CS_STAT_INFO N RMS: 2.553 ppm Count: 96 Average Difference: 0.273 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 96 Average Difference: 0.019 +/- 0.491 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 105.848 4.003 RESID 3 (G): H 8.585 8.585 8.027 0.558 RESID 4 (S): N 115.542 115.542 113.951 1.591 RESID 4 (S): H 8.129 8.129 8.096 0.033 RESID 5 (L): N 123.929 123.929 123.905 0.024 RESID 5 (L): H 8.315 8.315 8.518 -0.203 RESID 6 (S): N 115.912 115.912 121.855 -5.943 RESID 6 (S): H 8.191 8.191 9.026 -0.835 RESID 7 (N): N 120.407 120.407 117.115 3.292 RESID 7 (N): H 8.400 8.400 8.457 -0.057 RESID 8 (F): N 120.059 120.059 118.691 1.368 RESID 8 (F): H 8.083 8.083 7.528 0.555 RESID 9 (A): N 124.325 124.325 124.318 0.007 RESID 9 (A): H 8.072 8.072 6.915 1.157 RESID 10 (N): N 117.559 117.559 117.238 0.321 RESID 10 (N): H 8.237 8.237 8.326 -0.089 RESID 11 (V): N 119.391 119.391 119.848 -0.457 RESID 11 (V): H 7.949 7.949 8.442 -0.493 RESID 12 (G): N 112.124 112.124 108.268 3.856 RESID 12 (G): H 8.426 8.426 7.719 0.707 RESID 13 (V): N 118.978 118.978 121.217 -2.239 RESID 13 (V): H 7.980 7.980 8.279 -0.299 RESID 14 (G): N 112.259 112.259 114.001 -1.742 RESID 14 (G): H 8.510 8.510 8.450 0.060 RESID 15 (T): N 113.294 113.294 112.034 1.260 RESID 15 (T): H 8.058 8.058 7.603 0.455 RESID 16 (S): N 118.015 118.015 120.984 -2.969 RESID 16 (S): H 8.409 8.409 8.373 0.036 RESID 17 (S): N 117.642 117.642 117.134 0.508 RESID 17 (S): H 8.336 8.336 8.531 -0.195 RESID 18 (G): N 110.661 110.661 109.360 1.301 RESID 18 (G): H 8.369 8.369 8.443 -0.074 RESID 19 (K): N 120.510 120.510 124.350 -3.840 RESID 19 (K): H 8.105 8.105 8.622 -0.517 RESID 20 (Q): N 120.815 120.815 119.503 1.312 RESID 20 (Q): H 8.255 8.255 8.730 -0.475 RESID 21 (K): N 123.190 123.190 121.144 2.046 RESID 21 (K): H 8.235 8.235 8.191 0.044 RESID 22 (R): N 122.038 122.038 120.830 1.208 RESID 22 (R): H 8.005 8.005 7.964 0.041 RESID 23 (Y): N 122.249 122.249 121.501 0.748 RESID 23 (Y): H 8.332 8.332 7.998 0.334 RESID 24 (K): N 125.906 125.906 123.978 1.928 RESID 24 (K): H 8.591 8.591 8.503 0.088 RESID 25 (F): N 124.526 124.526 121.044 3.482 RESID 25 (F): H 8.875 8.875 8.179 0.696 RESID 26 (S): N 121.585 121.585 120.302 1.283 RESID 26 (S): H 9.536 9.536 8.781 0.755 RESID 27 (A): N 124.035 124.035 123.642 0.393 RESID 27 (A): H 9.042 9.042 8.589 0.453 RESID 28 (S): N 112.803 112.803 116.105 -3.302 RESID 28 (S): H 8.323 8.323 8.492 -0.169 RESID 29 (E): N 123.527 123.527 121.542 1.985 RESID 29 (E): H 7.860 7.860 7.800 0.060 RESID 30 (D): N 120.194 120.194 118.588 1.606 RESID 30 (D): H 8.262 8.262 7.742 0.520 RESID 31 (E): N 117.806 117.806 119.607 -1.801 RESID 31 (E): H 8.179 8.179 7.604 0.575 RESID 32 (A): N 121.610 121.610 123.325 -1.715 RESID 32 (A): H 7.639 7.639 8.613 -0.974 RESID 33 (I): N 117.076 117.076 119.704 -2.628 RESID 33 (I): H 8.144 8.144 7.458 0.686 RESID 34 (I): N 118.607 118.607 117.197 1.410 RESID 34 (I): H 7.925 7.925 7.932 -0.007 RESID 35 (K): N 120.394 120.394 120.586 -0.192 RESID 35 (K): H 8.578 8.578 7.862 0.716 RESID 36 (G): N 110.322 110.322 108.256 2.066 RESID 36 (G): H 8.866 8.866 7.865 1.001 RESID 37 (L): N 123.178 123.178 120.926 2.252 RESID 37 (L): H 8.610 8.610 8.214 0.396 RESID 38 (A): N 117.618 117.618 118.653 -1.035 RESID 38 (A): H 7.016 7.016 7.512 -0.496 RESID 39 (R): N 118.101 118.101 116.129 1.972 RESID 39 (R): H 7.274 7.274 7.443 -0.169 RESID 40 (F): N 120.820 120.820 121.310 -0.490 RESID 40 (F): H 8.317 8.317 8.661 -0.344 RESID 41 (T): N 111.784 111.784 118.016 -6.232 RESID 41 (T): H 7.967 7.967 8.125 -0.158 RESID 42 (K): N 119.745 119.745 126.667 -6.922 RESID 42 (K): H 7.909 7.909 8.308 -0.399 RESID 43 (G): N 109.836 109.836 108.682 1.154 RESID 43 (G): H 8.413 8.413 7.944 0.469 RESID 44 (Q): N 119.385 119.385 117.404 1.981 RESID 44 (Q): H 8.701 8.701 7.822 0.879 RESID 45 (Q): N 117.945 117.945 120.202 -2.257 RESID 45 (Q): H 8.701 8.701 8.026 0.675 RESID 46 (R): N 120.031 120.031 120.451 -0.420 RESID 46 (R): H 7.508 7.508 8.233 -0.725 RESID 47 (F): N 114.942 114.942 116.984 -2.042 RESID 47 (F): H 8.192 8.192 7.966 0.226 RESID 48 (Q): N 122.079 122.079 116.764 5.315 RESID 48 (Q): H 7.952 7.952 8.758 -0.806 RESID 49 (Q): N 117.512 117.512 120.708 -3.196 RESID 49 (Q): H 7.873 7.873 7.950 -0.077 RESID 50 (I): N 119.870 119.870 121.075 -1.205 RESID 50 (I): H 8.000 8.000 8.292 -0.292 RESID 51 (Y): N 119.329 119.329 121.493 -2.164 RESID 51 (Y): H 8.349 8.349 7.915 0.434 RESID 52 (Y): N 114.638 114.638 118.676 -4.038 RESID 52 (Y): H 8.042 8.042 7.953 0.089 RESID 53 (A): N 122.239 122.239 121.669 0.570 RESID 53 (A): H 8.332 8.332 8.016 0.316 RESID 54 (Y): N 115.435 115.435 119.672 -4.237 RESID 54 (Y): H 7.358 7.358 8.447 -1.089 RESID 55 (R): N 118.154 118.154 118.487 -0.333 RESID 55 (R): H 6.625 6.625 7.706 -1.081 RESID 56 (S): N 110.807 110.807 112.572 -1.765 RESID 56 (S): H 8.149 8.149 7.501 0.648 RESID 57 (V): N 120.648 120.648 119.151 1.497 RESID 57 (V): H 7.790 7.790 7.323 0.467 RESID 58 (W): N 114.004 114.004 118.282 -4.278 RESID 58 (W): H 5.902 5.902 6.777 -0.875 RESID 59 (H): N 125.034 125.034 119.316 5.718 RESID 59 (H): H 8.658 8.658 8.629 0.029 RESID 61 (A): N 123.740 123.740 127.756 -4.016 RESID 61 (A): H 8.220 8.220 7.635 0.585 RESID 62 (R): N 120.118 120.118 122.574 -2.456 RESID 62 (R): H 8.221 8.221 8.668 -0.447 RESID 63 (T): N 114.028 114.028 118.576 -4.548 RESID 63 (T): H 6.860 6.860 8.111 -1.251 RESID 64 (V): N 120.498 120.498 123.195 -2.697 RESID 64 (V): H 8.104 8.104 7.408 0.696 RESID 65 (S): N 113.818 113.818 113.333 0.485 RESID 65 (S): H 8.210 8.210 8.196 0.014 RESID 66 (Q): N 119.304 119.304 121.038 -1.734 RESID 66 (Q): H 7.471 7.471 7.424 0.047 RESID 67 (L): N 118.987 118.987 120.681 -1.694 RESID 67 (L): H 7.724 7.724 7.400 0.324 RESID 68 (Y): N 118.918 118.918 117.537 1.381 RESID 68 (Y): H 7.560 7.560 7.961 -0.401 RESID 69 (D): N 119.021 119.021 120.385 -1.364 RESID 69 (D): H 8.611 8.611 7.607 1.004 RESID 70 (H): N 119.566 119.566 117.834 1.732 RESID 70 (H): H 8.217 8.217 7.283 0.934 RESID 71 (W): N 122.074 122.074 122.477 -0.403 RESID 71 (W): H 8.510 8.510 8.857 -0.347 RESID 73 (G): N 102.171 102.171 104.859 -2.688 RESID 73 (G): H 7.977 7.977 7.865 0.112 RESID 74 (T): N 112.306 112.306 115.174 -2.868 RESID 74 (T): H 7.190 7.190 7.663 -0.473 RESID 75 (L): N 122.319 122.319 119.595 2.724 RESID 75 (L): H 7.735 7.735 7.440 0.295 RESID 76 (R): N 116.956 116.956 116.891 0.065 RESID 76 (R): H 8.188 8.188 7.937 0.251 RESID 80 (I): N 122.069 122.069 123.749 -1.680 RESID 80 (I): H 7.862 7.862 8.311 -0.449 RESID 81 (Q): N 122.536 122.536 119.978 2.558 RESID 81 (Q): H 8.161 8.161 8.010 0.151 RESID 83 (Q): N 120.732 120.732 122.932 -2.200 RESID 83 (Q): H 8.342 8.342 8.418 -0.076 RESID 84 (G): N 109.358 109.358 109.329 0.029 RESID 84 (G): H 8.310 8.310 8.377 -0.067 RESID 85 (Y): N 120.275 120.275 125.478 -5.203 RESID 85 (Y): H 8.026 8.026 8.140 -0.114 RESID 86 (R): N 123.513 123.513 126.010 -2.497 RESID 86 (R): H 8.217 8.217 8.781 -0.564 RESID 87 (G): N 108.952 108.952 106.365 2.587 RESID 87 (G): H 7.760 7.760 7.933 -0.173 RESID 88 (K): N 120.704 120.704 118.932 1.772 RESID 88 (K): H 8.193 8.193 7.892 0.301 RESID 89 (N): N 119.295 119.295 118.130 1.165 RESID 89 (N): H 8.469 8.469 8.522 -0.053 RESID 90 (S): N 116.172 116.172 116.564 -0.392 RESID 90 (S): H 8.164 8.164 8.185 -0.021 RESID 91 (V): N 121.404 121.404 118.052 3.352 RESID 91 (V): H 8.076 8.076 8.268 -0.192 RESID 92 (A): N 127.063 127.063 122.794 4.269 RESID 92 (A): H 8.224 8.224 7.574 0.650 RESID 93 (A): N 123.146 123.146 121.667 1.479 RESID 93 (A): H 8.128 8.128 8.330 -0.202 RESID 94 (R): N 120.040 120.040 122.337 -2.297 RESID 94 (R): H 8.178 8.178 8.312 -0.134 RESID 95 (S): N 118.524 118.524 123.020 -4.496 RESID 95 (S): H 8.325 8.325 8.523 -0.198 RESID 97 (E): N 120.828 120.828 122.339 -1.511 RESID 97 (E): H 8.481 8.481 8.652 -0.171 RESID 98 (K): N 122.084 122.084 119.575 2.509 RESID 98 (K): H 8.211 8.211 7.982 0.229 RESID 99 (A): N 125.318 125.318 126.355 -1.037 RESID 99 (A): H 8.280 8.280 8.223 0.057 RESID 100 (S): N 114.843 114.843 117.546 -2.703 RESID 100 (S): H 8.262 8.262 8.576 -0.314 RESID 101 (N): N 120.169 120.169 123.595 -3.426 RESID 101 (N): H 8.260 8.260 8.571 -0.311 RESID 102 (M): N 120.309 120.309 120.038 0.271 RESID 102 (M): H 8.262 8.262 8.337 -0.075 RESID 103 (E): N 121.199 121.199 118.674 2.525 RESID 103 (E): H 8.345 8.345 8.446 -0.101 RESID 104 (N): N 119.139 119.139 119.339 -0.200 RESID 104 (N): H 8.385 8.385 8.293 0.092 RESID 105 (N): N 119.640 119.640 119.480 0.160 RESID 105 (N): H 8.400 8.400 8.319 0.081 N HA C CA CB H RESID 4 (S): 1.591 ----- ----- ----- ----- 0.033 RESID 5 (L): 0.024 ----- ----- ----- ----- -0.203 RESID 6 (S): -5.943 ----- ----- ----- ----- -0.835 RESID 7 (N): 3.292 ----- ----- ----- ----- -0.057 RESID 8 (F): 1.368 ----- ----- ----- ----- 0.555 RESID 9 (A): 0.007 ----- ----- ----- ----- 1.157 RESID 10 (N): 0.321 ----- ----- ----- ----- -0.089 RESID 11 (V): -0.457 ----- ----- ----- ----- -0.493 RESID 12 (G): 3.856 ----- ----- ----- ----- 0.707 RESID 13 (V): -2.239 ----- ----- ----- ----- -0.299 RESID 14 (G): -1.742 ----- ----- ----- ----- 0.060 RESID 15 (T): 1.260 ----- ----- ----- ----- 0.455 RESID 16 (S): -2.969 ----- ----- ----- ----- 0.036 RESID 17 (S): 0.508 ----- ----- ----- ----- -0.195 RESID 18 (G): 1.301 ----- ----- ----- ----- -0.074 RESID 19 (K): -3.840 ----- ----- ----- ----- -0.517 RESID 20 (Q): 1.312 ----- ----- ----- ----- -0.475 RESID 21 (K): 2.046 ----- ----- ----- ----- 0.044 RESID 22 (R): 1.208 ----- ----- ----- ----- 0.041 RESID 23 (Y): 0.748 ----- ----- ----- ----- 0.334 RESID 24 (K): 1.928 ----- ----- ----- ----- 0.088 RESID 25 (F): 3.482 ----- ----- ----- ----- 0.696 RESID 26 (S): 1.283 ----- ----- ----- ----- 0.755 RESID 27 (A): 0.393 ----- ----- ----- ----- 0.453 RESID 28 (S): -3.302 ----- ----- ----- ----- -0.169 RESID 29 (E): 1.985 ----- ----- ----- ----- 0.060 RESID 30 (D): 1.606 ----- ----- ----- ----- 0.520 RESID 31 (E): -1.801 ----- ----- ----- ----- 0.575 RESID 32 (A): -1.715 ----- ----- ----- ----- -0.974 RESID 33 (I): -2.628 ----- ----- ----- ----- 0.686 RESID 34 (I): 1.410 ----- ----- ----- ----- -0.007 RESID 35 (K): -0.192 ----- ----- ----- ----- 0.716 RESID 36 (G): 2.066 ----- ----- ----- ----- 1.001 RESID 37 (L): 2.252 ----- ----- ----- ----- 0.396 RESID 38 (A): -1.035 ----- ----- ----- ----- -0.496 RESID 39 (R): 1.972 ----- ----- ----- ----- -0.169 RESID 40 (F): -0.490 ----- ----- ----- ----- -0.344 RESID 41 (T): -6.232 ----- ----- ----- ----- -0.158 RESID 42 (K): -6.922 ----- ----- ----- ----- -0.399 RESID 43 (G): 1.154 ----- ----- ----- ----- 0.469 RESID 44 (Q): 1.981 ----- ----- ----- ----- 0.879 RESID 45 (Q): -2.257 ----- ----- ----- ----- 0.675 RESID 46 (R): -0.420 ----- ----- ----- ----- -0.725 RESID 47 (F): -2.042 ----- ----- ----- ----- 0.226 RESID 48 (Q): 5.315 ----- ----- ----- ----- -0.806 RESID 49 (Q): -3.196 ----- ----- ----- ----- -0.077 RESID 50 (I): -1.205 ----- ----- ----- ----- -0.292 RESID 51 (Y): -2.164 ----- ----- ----- ----- 0.434 RESID 52 (Y): -4.038 ----- ----- ----- ----- 0.089 RESID 53 (A): 0.570 ----- ----- ----- ----- 0.316 RESID 54 (Y): -4.237 ----- ----- ----- ----- -1.089 RESID 55 (R): -0.333 ----- ----- ----- ----- -1.081 RESID 56 (S): -1.765 ----- ----- ----- ----- 0.648 RESID 57 (V): 1.497 ----- ----- ----- ----- 0.467 RESID 58 (W): -4.278 ----- ----- ----- ----- -0.875 RESID 59 (H): 5.718 ----- ----- ----- ----- 0.029 RESID 61 (A): -4.016 ----- ----- ----- ----- 0.585 RESID 62 (R): -2.456 ----- ----- ----- ----- -0.447 RESID 63 (T): -4.548 ----- ----- ----- ----- -1.251 RESID 64 (V): -2.697 ----- ----- ----- ----- 0.696 RESID 65 (S): 0.485 ----- ----- ----- ----- 0.014 RESID 66 (Q): -1.734 ----- ----- ----- ----- 0.047 RESID 67 (L): -1.694 ----- ----- ----- ----- 0.324 RESID 68 (Y): 1.381 ----- ----- ----- ----- -0.401 RESID 69 (D): -1.364 ----- ----- ----- ----- 1.004 RESID 70 (H): 1.732 ----- ----- ----- ----- 0.934 RESID 71 (W): -0.403 ----- ----- ----- ----- -0.347 RESID 73 (G): -2.688 ----- ----- ----- ----- 0.112 RESID 74 (T): -2.868 ----- ----- ----- ----- -0.473 RESID 75 (L): 2.724 ----- ----- ----- ----- 0.295 RESID 76 (R): 0.065 ----- ----- ----- ----- 0.251 RESID 80 (I): -1.680 ----- ----- ----- ----- -0.449 RESID 81 (Q): 2.558 ----- ----- ----- ----- 0.151 RESID 83 (Q): -2.200 ----- ----- ----- ----- -0.076 RESID 84 (G): 0.029 ----- ----- ----- ----- -0.067 RESID 85 (Y): -5.203 ----- ----- ----- ----- -0.114 RESID 86 (R): -2.497 ----- ----- ----- ----- -0.564 RESID 87 (G): 2.587 ----- ----- ----- ----- -0.173 RESID 88 (K): 1.772 ----- ----- ----- ----- 0.301 RESID 89 (N): 1.165 ----- ----- ----- ----- -0.053 RESID 90 (S): -0.392 ----- ----- ----- ----- -0.021 RESID 91 (V): 3.352 ----- ----- ----- ----- -0.192 RESID 92 (A): 4.269 ----- ----- ----- ----- 0.650 RESID 93 (A): 1.479 ----- ----- ----- ----- -0.202 RESID 94 (R): -2.297 ----- ----- ----- ----- -0.134 RESID 95 (S): -4.496 ----- ----- ----- ----- -0.198 RESID 97 (E): -1.511 ----- ----- ----- ----- -0.171 RESID 98 (K): 2.509 ----- ----- ----- ----- 0.229 RESID 99 (A): -1.037 ----- ----- ----- ----- 0.057 RESID 100 (S): -2.703 ----- ----- ----- ----- -0.314 RESID 101 (N): -3.426 ----- ----- ----- ----- -0.311 RESID 102 (M): 0.271 ----- ----- ----- ----- -0.075 RESID 103 (E): 2.525 ----- ----- ----- ----- -0.101 RESID 104 (N): -0.200 ----- ----- ----- ----- 0.092 RESID 105 (N): 0.160 ----- ----- ----- ----- 0.081 DATA CS_STAT_INFO N RMS: 2.630 ppm Count: 96 Average Difference: 0.344 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 96 Average Difference: -0.031 +/- 0.497 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 110.735 -0.884 RESID 3 (G): H 8.585 8.585 8.056 0.529 RESID 4 (S): N 115.542 115.542 116.199 -0.657 RESID 4 (S): H 8.129 8.129 8.158 -0.029 RESID 5 (L): N 123.929 123.929 123.871 0.058 RESID 5 (L): H 8.315 8.315 7.820 0.495 RESID 6 (S): N 115.912 115.912 120.938 -5.026 RESID 6 (S): H 8.191 8.191 8.770 -0.579 RESID 7 (N): N 120.407 120.407 115.538 4.869 RESID 7 (N): H 8.400 8.400 8.268 0.132 RESID 8 (F): N 120.059 120.059 120.009 0.050 RESID 8 (F): H 8.083 8.083 7.439 0.644 RESID 9 (A): N 124.325 124.325 124.430 -0.105 RESID 9 (A): H 8.072 8.072 8.479 -0.407 RESID 10 (N): N 117.559 117.559 119.918 -2.359 RESID 10 (N): H 8.237 8.237 8.462 -0.225 RESID 11 (V): N 119.391 119.391 121.384 -1.993 RESID 11 (V): H 7.949 7.949 8.304 -0.355 RESID 12 (G): N 112.124 112.124 114.616 -2.492 RESID 12 (G): H 8.426 8.426 8.119 0.307 RESID 13 (V): N 118.978 118.978 120.630 -1.652 RESID 13 (V): H 7.980 7.980 8.711 -0.731 RESID 14 (G): N 112.259 112.259 108.733 3.526 RESID 14 (G): H 8.510 8.510 8.203 0.307 RESID 15 (T): N 113.294 113.294 115.511 -2.217 RESID 15 (T): H 8.058 8.058 8.381 -0.323 RESID 16 (S): N 118.015 118.015 117.465 0.550 RESID 16 (S): H 8.409 8.409 8.268 0.141 RESID 17 (S): N 117.642 117.642 122.849 -5.207 RESID 17 (S): H 8.336 8.336 8.926 -0.590 RESID 18 (G): N 110.661 110.661 109.658 1.003 RESID 18 (G): H 8.369 8.369 8.197 0.172 RESID 19 (K): N 120.510 120.510 119.363 1.147 RESID 19 (K): H 8.105 8.105 8.016 0.089 RESID 20 (Q): N 120.815 120.815 119.367 1.448 RESID 20 (Q): H 8.255 8.255 8.510 -0.255 RESID 21 (K): N 123.190 123.190 121.185 2.005 RESID 21 (K): H 8.235 8.235 8.287 -0.052 RESID 22 (R): N 122.038 122.038 124.265 -2.227 RESID 22 (R): H 8.005 8.005 8.723 -0.718 RESID 23 (Y): N 122.249 122.249 119.690 2.559 RESID 23 (Y): H 8.332 8.332 8.759 -0.427 RESID 24 (K): N 125.906 125.906 119.447 6.459 RESID 24 (K): H 8.591 8.591 7.895 0.696 RESID 25 (F): N 124.526 124.526 120.160 4.366 RESID 25 (F): H 8.875 8.875 7.544 1.331 RESID 26 (S): N 121.585 121.585 118.227 3.358 RESID 26 (S): H 9.536 9.536 8.851 0.685 RESID 27 (A): N 124.035 124.035 122.939 1.096 RESID 27 (A): H 9.042 9.042 8.092 0.950 RESID 28 (S): N 112.803 112.803 116.607 -3.804 RESID 28 (S): H 8.323 8.323 8.358 -0.035 RESID 29 (E): N 123.527 123.527 120.499 3.028 RESID 29 (E): H 7.860 7.860 7.609 0.251 RESID 30 (D): N 120.194 120.194 119.594 0.600 RESID 30 (D): H 8.262 8.262 7.898 0.364 RESID 31 (E): N 117.806 117.806 118.960 -1.154 RESID 31 (E): H 8.179 8.179 7.679 0.500 RESID 32 (A): N 121.610 121.610 121.991 -0.381 RESID 32 (A): H 7.639 7.639 7.279 0.360 RESID 33 (I): N 117.076 117.076 118.956 -1.880 RESID 33 (I): H 8.144 8.144 7.234 0.910 RESID 34 (I): N 118.607 118.607 120.274 -1.667 RESID 34 (I): H 7.925 7.925 7.766 0.159 RESID 35 (K): N 120.394 120.394 119.589 0.805 RESID 35 (K): H 8.578 8.578 7.871 0.707 RESID 36 (G): N 110.322 110.322 107.799 2.523 RESID 36 (G): H 8.866 8.866 8.033 0.833 RESID 37 (L): N 123.178 123.178 122.629 0.549 RESID 37 (L): H 8.610 8.610 8.584 0.026 RESID 38 (A): N 117.618 117.618 121.428 -3.810 RESID 38 (A): H 7.016 7.016 7.858 -0.842 RESID 39 (R): N 118.101 118.101 117.622 0.479 RESID 39 (R): H 7.274 7.274 7.555 -0.281 RESID 40 (F): N 120.820 120.820 117.065 3.755 RESID 40 (F): H 8.317 8.317 7.362 0.955 RESID 41 (T): N 111.784 111.784 115.286 -3.502 RESID 41 (T): H 7.967 7.967 8.216 -0.249 RESID 42 (K): N 119.745 119.745 124.414 -4.669 RESID 42 (K): H 7.909 7.909 8.210 -0.301 RESID 43 (G): N 109.836 109.836 108.565 1.271 RESID 43 (G): H 8.413 8.413 7.281 1.132 RESID 44 (Q): N 119.385 119.385 118.200 1.185 RESID 44 (Q): H 8.701 8.701 8.537 0.164 RESID 45 (Q): N 117.945 117.945 116.357 1.588 RESID 45 (Q): H 8.701 8.701 8.176 0.525 RESID 46 (R): N 120.031 120.031 121.438 -1.407 RESID 46 (R): H 7.508 7.508 8.539 -1.031 RESID 47 (F): N 114.942 114.942 117.684 -2.742 RESID 47 (F): H 8.192 8.192 7.792 0.400 RESID 48 (Q): N 122.079 122.079 118.047 4.032 RESID 48 (Q): H 7.952 7.952 8.346 -0.394 RESID 49 (Q): N 117.512 117.512 119.645 -2.133 RESID 49 (Q): H 7.873 7.873 8.074 -0.201 RESID 50 (I): N 119.870 119.870 120.428 -0.558 RESID 50 (I): H 8.000 8.000 8.434 -0.434 RESID 51 (Y): N 119.329 119.329 121.640 -2.311 RESID 51 (Y): H 8.349 8.349 7.818 0.531 RESID 52 (Y): N 114.638 114.638 116.274 -1.636 RESID 52 (Y): H 8.042 8.042 7.729 0.313 RESID 53 (A): N 122.239 122.239 121.525 0.714 RESID 53 (A): H 8.332 8.332 7.632 0.700 RESID 54 (Y): N 115.435 115.435 117.141 -1.706 RESID 54 (Y): H 7.358 7.358 8.278 -0.920 RESID 55 (R): N 118.154 118.154 120.963 -2.809 RESID 55 (R): H 6.625 6.625 7.189 -0.564 RESID 56 (S): N 110.807 110.807 114.585 -3.778 RESID 56 (S): H 8.149 8.149 7.693 0.456 RESID 57 (V): N 120.648 120.648 121.108 -0.460 RESID 57 (V): H 7.790 7.790 7.930 -0.140 RESID 58 (W): N 114.004 114.004 118.723 -4.719 RESID 58 (W): H 5.902 5.902 7.854 -1.952 RESID 59 (H): N 125.034 125.034 120.370 4.664 RESID 59 (H): H 8.658 8.658 8.194 0.464 RESID 61 (A): N 123.740 123.740 121.193 2.547 RESID 61 (A): H 8.220 8.220 8.324 -0.104 RESID 62 (R): N 120.118 120.118 119.249 0.869 RESID 62 (R): H 8.221 8.221 7.893 0.328 RESID 63 (T): N 114.028 114.028 112.995 1.033 RESID 63 (T): H 6.860 6.860 8.048 -1.188 RESID 64 (V): N 120.498 120.498 117.755 2.743 RESID 64 (V): H 8.104 8.104 7.456 0.648 RESID 65 (S): N 113.818 113.818 115.637 -1.819 RESID 65 (S): H 8.210 8.210 8.103 0.107 RESID 66 (Q): N 119.304 119.304 120.834 -1.530 RESID 66 (Q): H 7.471 7.471 8.342 -0.871 RESID 67 (L): N 118.987 118.987 120.222 -1.235 RESID 67 (L): H 7.724 7.724 8.236 -0.512 RESID 68 (Y): N 118.918 118.918 117.489 1.429 RESID 68 (Y): H 7.560 7.560 8.826 -1.266 RESID 69 (D): N 119.021 119.021 120.677 -1.656 RESID 69 (D): H 8.611 8.611 7.741 0.870 RESID 70 (H): N 119.566 119.566 118.174 1.392 RESID 70 (H): H 8.217 8.217 7.475 0.742 RESID 71 (W): N 122.074 122.074 122.189 -0.115 RESID 71 (W): H 8.510 8.510 8.790 -0.280 RESID 73 (G): N 102.171 102.171 105.179 -3.008 RESID 73 (G): H 7.977 7.977 7.933 0.044 RESID 74 (T): N 112.306 112.306 114.129 -1.823 RESID 74 (T): H 7.190 7.190 7.660 -0.470 RESID 75 (L): N 122.319 122.319 121.248 1.071 RESID 75 (L): H 7.735 7.735 7.252 0.483 RESID 76 (R): N 116.956 116.956 121.913 -4.957 RESID 76 (R): H 8.188 8.188 7.853 0.335 RESID 80 (I): N 122.069 122.069 121.478 0.591 RESID 80 (I): H 7.862 7.862 7.576 0.286 RESID 81 (Q): N 122.536 122.536 125.452 -2.916 RESID 81 (Q): H 8.161 8.161 8.505 -0.344 RESID 83 (Q): N 120.732 120.732 121.686 -0.954 RESID 83 (Q): H 8.342 8.342 8.626 -0.284 RESID 84 (G): N 109.358 109.358 109.793 -0.435 RESID 84 (G): H 8.310 8.310 8.075 0.235 RESID 85 (Y): N 120.275 120.275 121.303 -1.028 RESID 85 (Y): H 8.026 8.026 8.280 -0.254 RESID 86 (R): N 123.513 123.513 126.592 -3.079 RESID 86 (R): H 8.217 8.217 8.621 -0.404 RESID 87 (G): N 108.952 108.952 108.757 0.195 RESID 87 (G): H 7.760 7.760 8.502 -0.742 RESID 88 (K): N 120.704 120.704 123.543 -2.839 RESID 88 (K): H 8.193 8.193 7.805 0.388 RESID 89 (N): N 119.295 119.295 119.206 0.089 RESID 89 (N): H 8.469 8.469 8.411 0.058 RESID 90 (S): N 116.172 116.172 118.591 -2.419 RESID 90 (S): H 8.164 8.164 8.325 -0.161 RESID 91 (V): N 121.404 121.404 118.812 2.592 RESID 91 (V): H 8.076 8.076 8.075 0.001 RESID 92 (A): N 127.063 127.063 126.039 1.024 RESID 92 (A): H 8.224 8.224 8.350 -0.126 RESID 93 (A): N 123.146 123.146 122.928 0.218 RESID 93 (A): H 8.128 8.128 8.406 -0.278 RESID 94 (R): N 120.040 120.040 121.532 -1.492 RESID 94 (R): H 8.178 8.178 8.908 -0.730 RESID 95 (S): N 118.524 118.524 117.715 0.809 RESID 95 (S): H 8.325 8.325 7.966 0.359 RESID 97 (E): N 120.828 120.828 117.677 3.151 RESID 97 (E): H 8.481 8.481 8.447 0.034 RESID 98 (K): N 122.084 122.084 115.294 6.790 RESID 98 (K): H 8.211 8.211 8.061 0.150 RESID 99 (A): N 125.318 125.318 121.398 3.920 RESID 99 (A): H 8.280 8.280 8.230 0.050 RESID 100 (S): N 114.843 114.843 110.848 3.995 RESID 100 (S): H 8.262 8.262 8.444 -0.182 RESID 101 (N): N 120.169 120.169 117.411 2.758 RESID 101 (N): H 8.260 8.260 8.321 -0.061 RESID 102 (M): N 120.309 120.309 115.514 4.795 RESID 102 (M): H 8.262 8.262 7.916 0.346 RESID 103 (E): N 121.199 121.199 118.920 2.279 RESID 103 (E): H 8.345 8.345 7.866 0.479 RESID 104 (N): N 119.139 119.139 120.593 -1.454 RESID 104 (N): H 8.385 8.385 8.721 -0.336 RESID 105 (N): N 119.640 119.640 116.936 2.704 RESID 105 (N): H 8.400 8.400 8.283 0.117 N HA C CA CB H RESID 4 (S): -0.657 ----- ----- ----- ----- -0.029 RESID 5 (L): 0.058 ----- ----- ----- ----- 0.495 RESID 6 (S): -5.026 ----- ----- ----- ----- -0.579 RESID 7 (N): 4.869 ----- ----- ----- ----- 0.132 RESID 8 (F): 0.050 ----- ----- ----- ----- 0.644 RESID 9 (A): -0.105 ----- ----- ----- ----- -0.407 RESID 10 (N): -2.359 ----- ----- ----- ----- -0.225 RESID 11 (V): -1.993 ----- ----- ----- ----- -0.355 RESID 12 (G): -2.492 ----- ----- ----- ----- 0.307 RESID 13 (V): -1.652 ----- ----- ----- ----- -0.731 RESID 14 (G): 3.526 ----- ----- ----- ----- 0.307 RESID 15 (T): -2.217 ----- ----- ----- ----- -0.323 RESID 16 (S): 0.550 ----- ----- ----- ----- 0.141 RESID 17 (S): -5.207 ----- ----- ----- ----- -0.590 RESID 18 (G): 1.003 ----- ----- ----- ----- 0.172 RESID 19 (K): 1.147 ----- ----- ----- ----- 0.089 RESID 20 (Q): 1.448 ----- ----- ----- ----- -0.255 RESID 21 (K): 2.005 ----- ----- ----- ----- -0.052 RESID 22 (R): -2.227 ----- ----- ----- ----- -0.718 RESID 23 (Y): 2.559 ----- ----- ----- ----- -0.427 RESID 24 (K): 6.459 ----- ----- ----- ----- 0.696 RESID 25 (F): 4.366 ----- ----- ----- ----- 1.331 RESID 26 (S): 3.358 ----- ----- ----- ----- 0.685 RESID 27 (A): 1.096 ----- ----- ----- ----- 0.950 RESID 28 (S): -3.804 ----- ----- ----- ----- -0.035 RESID 29 (E): 3.028 ----- ----- ----- ----- 0.251 RESID 30 (D): 0.600 ----- ----- ----- ----- 0.364 RESID 31 (E): -1.154 ----- ----- ----- ----- 0.500 RESID 32 (A): -0.381 ----- ----- ----- ----- 0.360 RESID 33 (I): -1.880 ----- ----- ----- ----- 0.910 RESID 34 (I): -1.667 ----- ----- ----- ----- 0.159 RESID 35 (K): 0.805 ----- ----- ----- ----- 0.707 RESID 36 (G): 2.523 ----- ----- ----- ----- 0.833 RESID 37 (L): 0.549 ----- ----- ----- ----- 0.026 RESID 38 (A): -3.810 ----- ----- ----- ----- -0.842 RESID 39 (R): 0.479 ----- ----- ----- ----- -0.281 RESID 40 (F): 3.755 ----- ----- ----- ----- 0.955 RESID 41 (T): -3.502 ----- ----- ----- ----- -0.249 RESID 42 (K): -4.669 ----- ----- ----- ----- -0.301 RESID 43 (G): 1.271 ----- ----- ----- ----- 1.132 RESID 44 (Q): 1.185 ----- ----- ----- ----- 0.164 RESID 45 (Q): 1.588 ----- ----- ----- ----- 0.525 RESID 46 (R): -1.407 ----- ----- ----- ----- -1.031 RESID 47 (F): -2.742 ----- ----- ----- ----- 0.400 RESID 48 (Q): 4.032 ----- ----- ----- ----- -0.394 RESID 49 (Q): -2.133 ----- ----- ----- ----- -0.201 RESID 50 (I): -0.558 ----- ----- ----- ----- -0.434 RESID 51 (Y): -2.311 ----- ----- ----- ----- 0.531 RESID 52 (Y): -1.636 ----- ----- ----- ----- 0.313 RESID 53 (A): 0.714 ----- ----- ----- ----- 0.700 RESID 54 (Y): -1.706 ----- ----- ----- ----- -0.920 RESID 55 (R): -2.809 ----- ----- ----- ----- -0.564 RESID 56 (S): -3.778 ----- ----- ----- ----- 0.456 RESID 57 (V): -0.460 ----- ----- ----- ----- -0.140 RESID 58 (W): -4.719 ----- ----- ----- ----- -1.952 RESID 59 (H): 4.664 ----- ----- ----- ----- 0.464 RESID 61 (A): 2.547 ----- ----- ----- ----- -0.104 RESID 62 (R): 0.869 ----- ----- ----- ----- 0.328 RESID 63 (T): 1.033 ----- ----- ----- ----- -1.188 RESID 64 (V): 2.743 ----- ----- ----- ----- 0.648 RESID 65 (S): -1.819 ----- ----- ----- ----- 0.107 RESID 66 (Q): -1.530 ----- ----- ----- ----- -0.871 RESID 67 (L): -1.235 ----- ----- ----- ----- -0.512 RESID 68 (Y): 1.429 ----- ----- ----- ----- -1.266 RESID 69 (D): -1.656 ----- ----- ----- ----- 0.870 RESID 70 (H): 1.392 ----- ----- ----- ----- 0.742 RESID 71 (W): -0.115 ----- ----- ----- ----- -0.280 RESID 73 (G): -3.008 ----- ----- ----- ----- 0.044 RESID 74 (T): -1.823 ----- ----- ----- ----- -0.470 RESID 75 (L): 1.071 ----- ----- ----- ----- 0.483 RESID 76 (R): -4.957 ----- ----- ----- ----- 0.335 RESID 80 (I): 0.591 ----- ----- ----- ----- 0.286 RESID 81 (Q): -2.916 ----- ----- ----- ----- -0.344 RESID 83 (Q): -0.954 ----- ----- ----- ----- -0.284 RESID 84 (G): -0.435 ----- ----- ----- ----- 0.235 RESID 85 (Y): -1.028 ----- ----- ----- ----- -0.254 RESID 86 (R): -3.079 ----- ----- ----- ----- -0.404 RESID 87 (G): 0.195 ----- ----- ----- ----- -0.742 RESID 88 (K): -2.839 ----- ----- ----- ----- 0.388 RESID 89 (N): 0.089 ----- ----- ----- ----- 0.058 RESID 90 (S): -2.419 ----- ----- ----- ----- -0.161 RESID 91 (V): 2.592 ----- ----- ----- ----- 0.001 RESID 92 (A): 1.024 ----- ----- ----- ----- -0.126 RESID 93 (A): 0.218 ----- ----- ----- ----- -0.278 RESID 94 (R): -1.492 ----- ----- ----- ----- -0.730 RESID 95 (S): 0.809 ----- ----- ----- ----- 0.359 RESID 97 (E): 3.151 ----- ----- ----- ----- 0.034 RESID 98 (K): 6.790 ----- ----- ----- ----- 0.150 RESID 99 (A): 3.920 ----- ----- ----- ----- 0.050 RESID 100 (S): 3.995 ----- ----- ----- ----- -0.182 RESID 101 (N): 2.758 ----- ----- ----- ----- -0.061 RESID 102 (M): 4.795 ----- ----- ----- ----- 0.346 RESID 103 (E): 2.279 ----- ----- ----- ----- 0.479 RESID 104 (N): -1.454 ----- ----- ----- ----- -0.336 RESID 105 (N): 2.704 ----- ----- ----- ----- 0.117 DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 96 Average Difference: -0.021 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 96 Average Difference: -0.017 +/- 0.565 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 108.413 1.438 RESID 3 (G): H 8.585 8.585 8.891 -0.306 RESID 4 (S): N 115.542 115.542 115.348 0.194 RESID 4 (S): H 8.129 8.129 8.410 -0.281 RESID 5 (L): N 123.929 123.929 123.268 0.661 RESID 5 (L): H 8.315 8.315 8.290 0.025 RESID 6 (S): N 115.912 115.912 113.491 2.421 RESID 6 (S): H 8.191 8.191 7.957 0.234 RESID 7 (N): N 120.407 120.407 119.204 1.203 RESID 7 (N): H 8.400 8.400 8.361 0.039 RESID 8 (F): N 120.059 120.059 126.082 -6.023 RESID 8 (F): H 8.083 8.083 9.014 -0.931 RESID 9 (A): N 124.325 124.325 126.808 -2.483 RESID 9 (A): H 8.072 8.072 8.089 -0.017 RESID 10 (N): N 117.559 117.559 118.891 -1.332 RESID 10 (N): H 8.237 8.237 8.541 -0.304 RESID 11 (V): N 119.391 119.391 120.806 -1.415 RESID 11 (V): H 7.949 7.949 7.788 0.161 RESID 12 (G): N 112.124 112.124 116.470 -4.346 RESID 12 (G): H 8.426 8.426 8.783 -0.357 RESID 13 (V): N 118.978 118.978 121.126 -2.148 RESID 13 (V): H 7.980 7.980 8.113 -0.133 RESID 14 (G): N 112.259 112.259 106.183 6.076 RESID 14 (G): H 8.510 8.510 7.801 0.709 RESID 15 (T): N 113.294 113.294 114.052 -0.758 RESID 15 (T): H 8.058 8.058 8.130 -0.072 RESID 16 (S): N 118.015 118.015 119.785 -1.770 RESID 16 (S): H 8.409 8.409 8.299 0.110 RESID 17 (S): N 117.642 117.642 114.481 3.161 RESID 17 (S): H 8.336 8.336 8.424 -0.088 RESID 18 (G): N 110.661 110.661 108.043 2.618 RESID 18 (G): H 8.369 8.369 8.333 0.036 RESID 19 (K): N 120.510 120.510 122.327 -1.817 RESID 19 (K): H 8.105 8.105 7.984 0.121 RESID 20 (Q): N 120.815 120.815 122.164 -1.349 RESID 20 (Q): H 8.255 8.255 8.537 -0.282 RESID 21 (K): N 123.190 123.190 122.109 1.081 RESID 21 (K): H 8.235 8.235 8.672 -0.437 RESID 22 (R): N 122.038 122.038 121.164 0.874 RESID 22 (R): H 8.005 8.005 8.418 -0.413 RESID 23 (Y): N 122.249 122.249 121.538 0.711 RESID 23 (Y): H 8.332 8.332 7.982 0.350 RESID 24 (K): N 125.906 125.906 119.073 6.833 RESID 24 (K): H 8.591 8.591 7.256 1.335 RESID 25 (F): N 124.526 124.526 116.001 8.525 RESID 25 (F): H 8.875 8.875 7.981 0.894 RESID 26 (S): N 121.585 121.585 122.455 -0.870 RESID 26 (S): H 9.536 9.536 8.827 0.709 RESID 27 (A): N 124.035 124.035 123.566 0.469 RESID 27 (A): H 9.042 9.042 8.672 0.370 RESID 28 (S): N 112.803 112.803 112.510 0.293 RESID 28 (S): H 8.323 8.323 8.696 -0.373 RESID 29 (E): N 123.527 123.527 121.632 1.895 RESID 29 (E): H 7.860 7.860 8.231 -0.371 RESID 30 (D): N 120.194 120.194 119.481 0.713 RESID 30 (D): H 8.262 8.262 8.137 0.125 RESID 31 (E): N 117.806 117.806 119.095 -1.289 RESID 31 (E): H 8.179 8.179 8.583 -0.404 RESID 32 (A): N 121.610 121.610 122.216 -0.606 RESID 32 (A): H 7.639 7.639 7.404 0.235 RESID 33 (I): N 117.076 117.076 118.566 -1.490 RESID 33 (I): H 8.144 8.144 7.368 0.776 RESID 34 (I): N 118.607 118.607 118.018 0.589 RESID 34 (I): H 7.925 7.925 8.057 -0.132 RESID 35 (K): N 120.394 120.394 120.546 -0.152 RESID 35 (K): H 8.578 8.578 7.866 0.712 RESID 36 (G): N 110.322 110.322 107.826 2.496 RESID 36 (G): H 8.866 8.866 8.076 0.790 RESID 37 (L): N 123.178 123.178 123.358 -0.180 RESID 37 (L): H 8.610 8.610 8.535 0.075 RESID 38 (A): N 117.618 117.618 120.889 -3.271 RESID 38 (A): H 7.016 7.016 7.661 -0.645 RESID 39 (R): N 118.101 118.101 118.001 0.100 RESID 39 (R): H 7.274 7.274 7.483 -0.209 RESID 40 (F): N 120.820 120.820 120.216 0.604 RESID 40 (F): H 8.317 8.317 7.553 0.764 RESID 41 (T): N 111.784 111.784 113.081 -1.297 RESID 41 (T): H 7.967 7.967 8.005 -0.038 RESID 42 (K): N 119.745 119.745 122.216 -2.471 RESID 42 (K): H 7.909 7.909 8.276 -0.367 RESID 43 (G): N 109.836 109.836 108.955 0.881 RESID 43 (G): H 8.413 8.413 7.818 0.595 RESID 44 (Q): N 119.385 119.385 119.432 -0.047 RESID 44 (Q): H 8.701 8.701 8.431 0.270 RESID 45 (Q): N 117.945 117.945 116.739 1.206 RESID 45 (Q): H 8.701 8.701 8.029 0.672 RESID 46 (R): N 120.031 120.031 121.960 -1.929 RESID 46 (R): H 7.508 7.508 8.522 -1.014 RESID 47 (F): N 114.942 114.942 117.573 -2.631 RESID 47 (F): H 8.192 8.192 7.846 0.346 RESID 48 (Q): N 122.079 122.079 118.075 4.004 RESID 48 (Q): H 7.952 7.952 8.497 -0.545 RESID 49 (Q): N 117.512 117.512 119.684 -2.172 RESID 49 (Q): H 7.873 7.873 7.700 0.173 RESID 50 (I): N 119.870 119.870 120.477 -0.607 RESID 50 (I): H 8.000 8.000 8.441 -0.441 RESID 51 (Y): N 119.329 119.329 121.963 -2.634 RESID 51 (Y): H 8.349 8.349 7.906 0.443 RESID 52 (Y): N 114.638 114.638 115.959 -1.321 RESID 52 (Y): H 8.042 8.042 7.845 0.197 RESID 53 (A): N 122.239 122.239 121.494 0.745 RESID 53 (A): H 8.332 8.332 7.620 0.712 RESID 54 (Y): N 115.435 115.435 118.293 -2.858 RESID 54 (Y): H 7.358 7.358 8.522 -1.164 RESID 55 (R): N 118.154 118.154 122.118 -3.964 RESID 55 (R): H 6.625 6.625 7.463 -0.838 RESID 56 (S): N 110.807 110.807 112.756 -1.949 RESID 56 (S): H 8.149 8.149 7.781 0.368 RESID 57 (V): N 120.648 120.648 116.899 3.749 RESID 57 (V): H 7.790 7.790 7.593 0.197 RESID 58 (W): N 114.004 114.004 120.290 -6.286 RESID 58 (W): H 5.902 5.902 7.479 -1.577 RESID 59 (H): N 125.034 125.034 120.597 4.437 RESID 59 (H): H 8.658 8.658 8.549 0.109 RESID 61 (A): N 123.740 123.740 122.912 0.828 RESID 61 (A): H 8.220 8.220 8.117 0.103 RESID 62 (R): N 120.118 120.118 119.306 0.812 RESID 62 (R): H 8.221 8.221 8.458 -0.237 RESID 63 (T): N 114.028 114.028 115.057 -1.029 RESID 63 (T): H 6.860 6.860 8.207 -1.347 RESID 64 (V): N 120.498 120.498 122.768 -2.270 RESID 64 (V): H 8.104 8.104 7.368 0.736 RESID 65 (S): N 113.818 113.818 114.048 -0.230 RESID 65 (S): H 8.210 8.210 7.982 0.228 RESID 66 (Q): N 119.304 119.304 119.296 0.008 RESID 66 (Q): H 7.471 7.471 7.191 0.280 RESID 67 (L): N 118.987 118.987 120.715 -1.728 RESID 67 (L): H 7.724 7.724 7.237 0.487 RESID 68 (Y): N 118.918 118.918 116.647 2.271 RESID 68 (Y): H 7.560 7.560 8.012 -0.452 RESID 69 (D): N 119.021 119.021 120.572 -1.551 RESID 69 (D): H 8.611 8.611 7.527 1.084 RESID 70 (H): N 119.566 119.566 118.445 1.121 RESID 70 (H): H 8.217 8.217 7.305 0.912 RESID 71 (W): N 122.074 122.074 121.689 0.385 RESID 71 (W): H 8.510 8.510 8.942 -0.432 RESID 73 (G): N 102.171 102.171 105.609 -3.438 RESID 73 (G): H 7.977 7.977 8.050 -0.073 RESID 74 (T): N 112.306 112.306 116.224 -3.918 RESID 74 (T): H 7.190 7.190 7.681 -0.491 RESID 75 (L): N 122.319 122.319 121.151 1.168 RESID 75 (L): H 7.735 7.735 7.662 0.073 RESID 76 (R): N 116.956 116.956 115.906 1.050 RESID 76 (R): H 8.188 8.188 7.869 0.319 RESID 80 (I): N 122.069 122.069 123.809 -1.740 RESID 80 (I): H 7.862 7.862 8.167 -0.305 RESID 81 (Q): N 122.536 122.536 121.386 1.150 RESID 81 (Q): H 8.161 8.161 8.053 0.108 RESID 83 (Q): N 120.732 120.732 124.122 -3.390 RESID 83 (Q): H 8.342 8.342 8.956 -0.614 RESID 84 (G): N 109.358 109.358 106.778 2.580 RESID 84 (G): H 8.310 8.310 7.917 0.393 RESID 85 (Y): N 120.275 120.275 121.582 -1.307 RESID 85 (Y): H 8.026 8.026 8.625 -0.599 RESID 86 (R): N 123.513 123.513 122.569 0.944 RESID 86 (R): H 8.217 8.217 8.931 -0.714 RESID 87 (G): N 108.952 108.952 109.711 -0.759 RESID 87 (G): H 7.760 7.760 8.577 -0.817 RESID 88 (K): N 120.704 120.704 126.030 -5.326 RESID 88 (K): H 8.193 8.193 8.236 -0.043 RESID 89 (N): N 119.295 119.295 122.999 -3.704 RESID 89 (N): H 8.469 8.469 8.815 -0.346 RESID 90 (S): N 116.172 116.172 116.543 -0.371 RESID 90 (S): H 8.164 8.164 8.171 -0.007 RESID 91 (V): N 121.404 121.404 121.368 0.036 RESID 91 (V): H 8.076 8.076 8.237 -0.161 RESID 92 (A): N 127.063 127.063 126.447 0.616 RESID 92 (A): H 8.224 8.224 8.093 0.131 RESID 93 (A): N 123.146 123.146 124.724 -1.578 RESID 93 (A): H 8.128 8.128 8.444 -0.316 RESID 94 (R): N 120.040 120.040 121.016 -0.976 RESID 94 (R): H 8.178 8.178 8.656 -0.478 RESID 95 (S): N 118.524 118.524 117.635 0.889 RESID 95 (S): H 8.325 8.325 8.191 0.134 RESID 97 (E): N 120.828 120.828 119.855 0.973 RESID 97 (E): H 8.481 8.481 8.566 -0.085 RESID 98 (K): N 122.084 122.084 122.303 -0.219 RESID 98 (K): H 8.211 8.211 8.282 -0.071 RESID 99 (A): N 125.318 125.318 123.391 1.927 RESID 99 (A): H 8.280 8.280 7.831 0.449 RESID 100 (S): N 114.843 114.843 116.826 -1.983 RESID 100 (S): H 8.262 8.262 8.231 0.031 RESID 101 (N): N 120.169 120.169 121.290 -1.121 RESID 101 (N): H 8.260 8.260 8.582 -0.322 RESID 102 (M): N 120.309 120.309 114.995 5.314 RESID 102 (M): H 8.262 8.262 7.553 0.709 RESID 103 (E): N 121.199 121.199 119.337 1.862 RESID 103 (E): H 8.345 8.345 8.778 -0.433 RESID 104 (N): N 119.139 119.139 118.770 0.369 RESID 104 (N): H 8.385 8.385 8.365 0.020 RESID 105 (N): N 119.640 119.640 119.213 0.427 RESID 105 (N): H 8.400 8.400 8.636 -0.236 N HA C CA CB H RESID 4 (S): 0.194 ----- ----- ----- ----- -0.281 RESID 5 (L): 0.661 ----- ----- ----- ----- 0.025 RESID 6 (S): 2.421 ----- ----- ----- ----- 0.234 RESID 7 (N): 1.203 ----- ----- ----- ----- 0.039 RESID 8 (F): -6.023 ----- ----- ----- ----- -0.931 RESID 9 (A): -2.483 ----- ----- ----- ----- -0.017 RESID 10 (N): -1.332 ----- ----- ----- ----- -0.304 RESID 11 (V): -1.415 ----- ----- ----- ----- 0.161 RESID 12 (G): -4.346 ----- ----- ----- ----- -0.357 RESID 13 (V): -2.148 ----- ----- ----- ----- -0.133 RESID 14 (G): 6.076 ----- ----- ----- ----- 0.709 RESID 15 (T): -0.758 ----- ----- ----- ----- -0.072 RESID 16 (S): -1.770 ----- ----- ----- ----- 0.110 RESID 17 (S): 3.161 ----- ----- ----- ----- -0.088 RESID 18 (G): 2.618 ----- ----- ----- ----- 0.036 RESID 19 (K): -1.817 ----- ----- ----- ----- 0.121 RESID 20 (Q): -1.349 ----- ----- ----- ----- -0.282 RESID 21 (K): 1.081 ----- ----- ----- ----- -0.437 RESID 22 (R): 0.874 ----- ----- ----- ----- -0.413 RESID 23 (Y): 0.711 ----- ----- ----- ----- 0.350 RESID 24 (K): 6.833 ----- ----- ----- ----- 1.335 RESID 25 (F): 8.525 ----- ----- ----- ----- 0.894 RESID 26 (S): -0.870 ----- ----- ----- ----- 0.709 RESID 27 (A): 0.469 ----- ----- ----- ----- 0.370 RESID 28 (S): 0.293 ----- ----- ----- ----- -0.373 RESID 29 (E): 1.895 ----- ----- ----- ----- -0.371 RESID 30 (D): 0.713 ----- ----- ----- ----- 0.125 RESID 31 (E): -1.289 ----- ----- ----- ----- -0.404 RESID 32 (A): -0.606 ----- ----- ----- ----- 0.235 RESID 33 (I): -1.490 ----- ----- ----- ----- 0.776 RESID 34 (I): 0.589 ----- ----- ----- ----- -0.132 RESID 35 (K): -0.152 ----- ----- ----- ----- 0.712 RESID 36 (G): 2.496 ----- ----- ----- ----- 0.790 RESID 37 (L): -0.180 ----- ----- ----- ----- 0.075 RESID 38 (A): -3.271 ----- ----- ----- ----- -0.645 RESID 39 (R): 0.100 ----- ----- ----- ----- -0.209 RESID 40 (F): 0.604 ----- ----- ----- ----- 0.764 RESID 41 (T): -1.297 ----- ----- ----- ----- -0.038 RESID 42 (K): -2.471 ----- ----- ----- ----- -0.367 RESID 43 (G): 0.881 ----- ----- ----- ----- 0.595 RESID 44 (Q): -0.047 ----- ----- ----- ----- 0.270 RESID 45 (Q): 1.206 ----- ----- ----- ----- 0.672 RESID 46 (R): -1.929 ----- ----- ----- ----- -1.014 RESID 47 (F): -2.631 ----- ----- ----- ----- 0.346 RESID 48 (Q): 4.004 ----- ----- ----- ----- -0.545 RESID 49 (Q): -2.172 ----- ----- ----- ----- 0.173 RESID 50 (I): -0.607 ----- ----- ----- ----- -0.441 RESID 51 (Y): -2.634 ----- ----- ----- ----- 0.443 RESID 52 (Y): -1.321 ----- ----- ----- ----- 0.197 RESID 53 (A): 0.745 ----- ----- ----- ----- 0.712 RESID 54 (Y): -2.858 ----- ----- ----- ----- -1.164 RESID 55 (R): -3.964 ----- ----- ----- ----- -0.838 RESID 56 (S): -1.949 ----- ----- ----- ----- 0.368 RESID 57 (V): 3.749 ----- ----- ----- ----- 0.197 RESID 58 (W): -6.286 ----- ----- ----- ----- -1.577 RESID 59 (H): 4.437 ----- ----- ----- ----- 0.109 RESID 61 (A): 0.828 ----- ----- ----- ----- 0.103 RESID 62 (R): 0.812 ----- ----- ----- ----- -0.237 RESID 63 (T): -1.029 ----- ----- ----- ----- -1.347 RESID 64 (V): -2.270 ----- ----- ----- ----- 0.736 RESID 65 (S): -0.230 ----- ----- ----- ----- 0.228 RESID 66 (Q): 0.008 ----- ----- ----- ----- 0.280 RESID 67 (L): -1.728 ----- ----- ----- ----- 0.487 RESID 68 (Y): 2.271 ----- ----- ----- ----- -0.452 RESID 69 (D): -1.551 ----- ----- ----- ----- 1.084 RESID 70 (H): 1.121 ----- ----- ----- ----- 0.912 RESID 71 (W): 0.385 ----- ----- ----- ----- -0.432 RESID 73 (G): -3.438 ----- ----- ----- ----- -0.073 RESID 74 (T): -3.918 ----- ----- ----- ----- -0.491 RESID 75 (L): 1.168 ----- ----- ----- ----- 0.073 RESID 76 (R): 1.050 ----- ----- ----- ----- 0.319 RESID 80 (I): -1.740 ----- ----- ----- ----- -0.305 RESID 81 (Q): 1.150 ----- ----- ----- ----- 0.108 RESID 83 (Q): -3.390 ----- ----- ----- ----- -0.614 RESID 84 (G): 2.580 ----- ----- ----- ----- 0.393 RESID 85 (Y): -1.307 ----- ----- ----- ----- -0.599 RESID 86 (R): 0.944 ----- ----- ----- ----- -0.714 RESID 87 (G): -0.759 ----- ----- ----- ----- -0.817 RESID 88 (K): -5.326 ----- ----- ----- ----- -0.043 RESID 89 (N): -3.704 ----- ----- ----- ----- -0.346 RESID 90 (S): -0.371 ----- ----- ----- ----- -0.007 RESID 91 (V): 0.036 ----- ----- ----- ----- -0.161 RESID 92 (A): 0.616 ----- ----- ----- ----- 0.131 RESID 93 (A): -1.578 ----- ----- ----- ----- -0.316 RESID 94 (R): -0.976 ----- ----- ----- ----- -0.478 RESID 95 (S): 0.889 ----- ----- ----- ----- 0.134 RESID 97 (E): 0.973 ----- ----- ----- ----- -0.085 RESID 98 (K): -0.219 ----- ----- ----- ----- -0.071 RESID 99 (A): 1.927 ----- ----- ----- ----- 0.449 RESID 100 (S): -1.983 ----- ----- ----- ----- 0.031 RESID 101 (N): -1.121 ----- ----- ----- ----- -0.322 RESID 102 (M): 5.314 ----- ----- ----- ----- 0.709 RESID 103 (E): 1.862 ----- ----- ----- ----- -0.433 RESID 104 (N): 0.369 ----- ----- ----- ----- 0.020 RESID 105 (N): 0.427 ----- ----- ----- ----- -0.236 DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 96 Average Difference: 0.160 +/- 2.522 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 96 Average Difference: 0.015 +/- 0.527 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 112.087 -2.236 RESID 3 (G): H 8.585 8.585 8.136 0.449 RESID 4 (S): N 115.542 115.542 117.716 -2.174 RESID 4 (S): H 8.129 8.129 8.313 -0.184 RESID 5 (L): N 123.929 123.929 128.723 -4.794 RESID 5 (L): H 8.315 8.315 8.517 -0.202 RESID 6 (S): N 115.912 115.912 119.299 -3.387 RESID 6 (S): H 8.191 8.191 7.836 0.355 RESID 7 (N): N 120.407 120.407 122.406 -1.999 RESID 7 (N): H 8.400 8.400 8.622 -0.222 RESID 8 (F): N 120.059 120.059 119.156 0.903 RESID 8 (F): H 8.083 8.083 7.467 0.616 RESID 9 (A): N 124.325 124.325 124.242 0.083 RESID 9 (A): H 8.072 8.072 6.668 1.404 RESID 10 (N): N 117.559 117.559 119.195 -1.636 RESID 10 (N): H 8.237 8.237 8.477 -0.240 RESID 11 (V): N 119.391 119.391 119.539 -0.148 RESID 11 (V): H 7.949 7.949 7.640 0.309 RESID 12 (G): N 112.124 112.124 114.800 -2.676 RESID 12 (G): H 8.426 8.426 8.295 0.131 RESID 13 (V): N 118.978 118.978 118.416 0.562 RESID 13 (V): H 7.980 7.980 8.435 -0.455 RESID 14 (G): N 112.259 112.259 111.838 0.421 RESID 14 (G): H 8.510 8.510 8.122 0.388 RESID 15 (T): N 113.294 113.294 113.792 -0.498 RESID 15 (T): H 8.058 8.058 7.786 0.272 RESID 16 (S): N 118.015 118.015 117.079 0.936 RESID 16 (S): H 8.409 8.409 8.335 0.074 RESID 17 (S): N 117.642 117.642 118.410 -0.768 RESID 17 (S): H 8.336 8.336 8.245 0.091 RESID 18 (G): N 110.661 110.661 109.272 1.389 RESID 18 (G): H 8.369 8.369 8.176 0.193 RESID 19 (K): N 120.510 120.510 120.467 0.043 RESID 19 (K): H 8.105 8.105 7.978 0.127 RESID 20 (Q): N 120.815 120.815 120.989 -0.174 RESID 20 (Q): H 8.255 8.255 8.198 0.057 RESID 21 (K): N 123.190 123.190 124.164 -0.974 RESID 21 (K): H 8.235 8.235 8.645 -0.410 RESID 22 (R): N 122.038 122.038 123.915 -1.877 RESID 22 (R): H 8.005 8.005 8.886 -0.881 RESID 23 (Y): N 122.249 122.249 118.416 3.833 RESID 23 (Y): H 8.332 8.332 7.568 0.764 RESID 24 (K): N 125.906 125.906 118.155 7.751 RESID 24 (K): H 8.591 8.591 8.462 0.129 RESID 25 (F): N 124.526 124.526 117.431 7.095 RESID 25 (F): H 8.875 8.875 8.020 0.855 RESID 26 (S): N 121.585 121.585 121.716 -0.131 RESID 26 (S): H 9.536 9.536 9.214 0.322 RESID 27 (A): N 124.035 124.035 125.615 -1.580 RESID 27 (A): H 9.042 9.042 8.836 0.206 RESID 28 (S): N 112.803 112.803 116.321 -3.518 RESID 28 (S): H 8.323 8.323 8.033 0.290 RESID 29 (E): N 123.527 123.527 120.091 3.436 RESID 29 (E): H 7.860 7.860 7.428 0.432 RESID 30 (D): N 120.194 120.194 119.272 0.922 RESID 30 (D): H 8.262 8.262 7.779 0.483 RESID 31 (E): N 117.806 117.806 118.347 -0.541 RESID 31 (E): H 8.179 8.179 7.514 0.665 RESID 32 (A): N 121.610 121.610 122.148 -0.538 RESID 32 (A): H 7.639 7.639 7.427 0.212 RESID 33 (I): N 117.076 117.076 118.071 -0.995 RESID 33 (I): H 8.144 8.144 7.256 0.888 RESID 34 (I): N 118.607 118.607 117.295 1.312 RESID 34 (I): H 7.925 7.925 8.027 -0.102 RESID 35 (K): N 120.394 120.394 120.216 0.178 RESID 35 (K): H 8.578 8.578 7.775 0.803 RESID 36 (G): N 110.322 110.322 106.896 3.426 RESID 36 (G): H 8.866 8.866 7.569 1.297 RESID 37 (L): N 123.178 123.178 121.040 2.138 RESID 37 (L): H 8.610 8.610 7.519 1.091 RESID 38 (A): N 117.618 117.618 118.971 -1.353 RESID 38 (A): H 7.016 7.016 7.578 -0.562 RESID 39 (R): N 118.101 118.101 118.743 -0.642 RESID 39 (R): H 7.274 7.274 7.478 -0.204 RESID 40 (F): N 120.820 120.820 114.942 5.878 RESID 40 (F): H 8.317 8.317 7.441 0.876 RESID 41 (T): N 111.784 111.784 111.614 0.170 RESID 41 (T): H 7.967 7.967 8.436 -0.469 RESID 42 (K): N 119.745 119.745 122.479 -2.734 RESID 42 (K): H 7.909 7.909 8.309 -0.400 RESID 43 (G): N 109.836 109.836 108.613 1.223 RESID 43 (G): H 8.413 8.413 7.711 0.702 RESID 44 (Q): N 119.385 119.385 120.645 -1.260 RESID 44 (Q): H 8.701 8.701 8.468 0.233 RESID 45 (Q): N 117.945 117.945 119.918 -1.973 RESID 45 (Q): H 8.701 8.701 8.658 0.043 RESID 46 (R): N 120.031 120.031 121.501 -1.470 RESID 46 (R): H 7.508 7.508 8.676 -1.168 RESID 47 (F): N 114.942 114.942 118.636 -3.694 RESID 47 (F): H 8.192 8.192 7.949 0.243 RESID 48 (Q): N 122.079 122.079 117.972 4.107 RESID 48 (Q): H 7.952 7.952 8.605 -0.653 RESID 49 (Q): N 117.512 117.512 120.543 -3.031 RESID 49 (Q): H 7.873 7.873 7.579 0.294 RESID 50 (I): N 119.870 119.870 120.092 -0.222 RESID 50 (I): H 8.000 8.000 8.272 -0.272 RESID 51 (Y): N 119.329 119.329 121.580 -2.251 RESID 51 (Y): H 8.349 8.349 7.987 0.362 RESID 52 (Y): N 114.638 114.638 115.429 -0.791 RESID 52 (Y): H 8.042 8.042 8.203 -0.161 RESID 53 (A): N 122.239 122.239 121.596 0.643 RESID 53 (A): H 8.332 8.332 7.766 0.566 RESID 54 (Y): N 115.435 115.435 118.203 -2.768 RESID 54 (Y): H 7.358 7.358 8.781 -1.423 RESID 55 (R): N 118.154 118.154 120.425 -2.271 RESID 55 (R): H 6.625 6.625 7.246 -0.621 RESID 56 (S): N 110.807 110.807 113.349 -2.542 RESID 56 (S): H 8.149 8.149 7.626 0.523 RESID 57 (V): N 120.648 120.648 119.977 0.671 RESID 57 (V): H 7.790 7.790 7.901 -0.111 RESID 58 (W): N 114.004 114.004 119.967 -5.963 RESID 58 (W): H 5.902 5.902 7.703 -1.801 RESID 59 (H): N 125.034 125.034 113.751 11.283 RESID 59 (H): H 8.658 8.658 7.931 0.727 RESID 61 (A): N 123.740 123.740 119.199 4.541 RESID 61 (A): H 8.220 8.220 7.829 0.391 RESID 62 (R): N 120.118 120.118 120.984 -0.866 RESID 62 (R): H 8.221 8.221 8.438 -0.217 RESID 63 (T): N 114.028 114.028 118.785 -4.757 RESID 63 (T): H 6.860 6.860 8.564 -1.704 RESID 64 (V): N 120.498 120.498 123.532 -3.034 RESID 64 (V): H 8.104 8.104 8.518 -0.414 RESID 65 (S): N 113.818 113.818 114.318 -0.500 RESID 65 (S): H 8.210 8.210 8.375 -0.165 RESID 66 (Q): N 119.304 119.304 120.856 -1.552 RESID 66 (Q): H 7.471 7.471 7.580 -0.109 RESID 67 (L): N 118.987 118.987 121.073 -2.086 RESID 67 (L): H 7.724 7.724 7.414 0.310 RESID 68 (Y): N 118.918 118.918 117.636 1.282 RESID 68 (Y): H 7.560 7.560 8.502 -0.942 RESID 69 (D): N 119.021 119.021 120.514 -1.493 RESID 69 (D): H 8.611 8.611 7.704 0.907 RESID 70 (H): N 119.566 119.566 118.222 1.344 RESID 70 (H): H 8.217 8.217 7.455 0.762 RESID 71 (W): N 122.074 122.074 122.570 -0.496 RESID 71 (W): H 8.510 8.510 8.814 -0.304 RESID 73 (G): N 102.171 102.171 105.275 -3.104 RESID 73 (G): H 7.977 7.977 7.976 0.001 RESID 74 (T): N 112.306 112.306 112.535 -0.229 RESID 74 (T): H 7.190 7.190 7.581 -0.391 RESID 75 (L): N 122.319 122.319 121.491 0.828 RESID 75 (L): H 7.735 7.735 7.426 0.309 RESID 76 (R): N 116.956 116.956 114.733 2.223 RESID 76 (R): H 8.188 8.188 7.624 0.564 RESID 80 (I): N 122.069 122.069 122.363 -0.294 RESID 80 (I): H 7.862 7.862 8.237 -0.375 RESID 81 (Q): N 122.536 122.536 124.980 -2.444 RESID 81 (Q): H 8.161 8.161 8.363 -0.202 RESID 83 (Q): N 120.732 120.732 120.326 0.406 RESID 83 (Q): H 8.342 8.342 7.872 0.470 RESID 84 (G): N 109.358 109.358 111.255 -1.897 RESID 84 (G): H 8.310 8.310 8.236 0.074 RESID 85 (Y): N 120.275 120.275 120.404 -0.129 RESID 85 (Y): H 8.026 8.026 8.401 -0.375 RESID 86 (R): N 123.513 123.513 120.366 3.147 RESID 86 (R): H 8.217 8.217 8.261 -0.044 RESID 87 (G): N 108.952 108.952 108.539 0.413 RESID 87 (G): H 7.760 7.760 8.326 -0.566 RESID 88 (K): N 120.704 120.704 120.513 0.191 RESID 88 (K): H 8.193 8.193 8.514 -0.321 RESID 89 (N): N 119.295 119.295 117.703 1.592 RESID 89 (N): H 8.469 8.469 8.157 0.312 RESID 90 (S): N 116.172 116.172 120.718 -4.546 RESID 90 (S): H 8.164 8.164 8.633 -0.469 RESID 91 (V): N 121.404 121.404 119.836 1.568 RESID 91 (V): H 8.076 8.076 7.969 0.107 RESID 92 (A): N 127.063 127.063 128.787 -1.724 RESID 92 (A): H 8.224 8.224 8.579 -0.355 RESID 93 (A): N 123.146 123.146 122.514 0.632 RESID 93 (A): H 8.128 8.128 7.621 0.507 RESID 94 (R): N 120.040 120.040 121.916 -1.876 RESID 94 (R): H 8.178 8.178 8.615 -0.437 RESID 95 (S): N 118.524 118.524 114.844 3.680 RESID 95 (S): H 8.325 8.325 7.572 0.753 RESID 97 (E): N 120.828 120.828 120.270 0.558 RESID 97 (E): H 8.481 8.481 8.606 -0.125 RESID 98 (K): N 122.084 122.084 124.554 -2.470 RESID 98 (K): H 8.211 8.211 8.338 -0.127 RESID 99 (A): N 125.318 125.318 126.051 -0.733 RESID 99 (A): H 8.280 8.280 8.673 -0.393 RESID 100 (S): N 114.843 114.843 119.696 -4.853 RESID 100 (S): H 8.262 8.262 8.756 -0.494 RESID 101 (N): N 120.169 120.169 120.850 -0.681 RESID 101 (N): H 8.260 8.260 8.160 0.100 RESID 102 (M): N 120.309 120.309 120.274 0.035 RESID 102 (M): H 8.262 8.262 8.417 -0.155 RESID 103 (E): N 121.199 121.199 122.074 -0.875 RESID 103 (E): H 8.345 8.345 8.658 -0.313 RESID 104 (N): N 119.139 119.139 120.043 -0.904 RESID 104 (N): H 8.385 8.385 8.269 0.116 RESID 105 (N): N 119.640 119.640 117.512 2.128 RESID 105 (N): H 8.400 8.400 8.437 -0.037 N HA C CA CB H RESID 4 (S): -2.174 ----- ----- ----- ----- -0.184 RESID 5 (L): -4.794 ----- ----- ----- ----- -0.202 RESID 6 (S): -3.387 ----- ----- ----- ----- 0.355 RESID 7 (N): -1.999 ----- ----- ----- ----- -0.222 RESID 8 (F): 0.903 ----- ----- ----- ----- 0.616 RESID 9 (A): 0.083 ----- ----- ----- ----- 1.404 RESID 10 (N): -1.636 ----- ----- ----- ----- -0.240 RESID 11 (V): -0.148 ----- ----- ----- ----- 0.309 RESID 12 (G): -2.676 ----- ----- ----- ----- 0.131 RESID 13 (V): 0.562 ----- ----- ----- ----- -0.455 RESID 14 (G): 0.421 ----- ----- ----- ----- 0.388 RESID 15 (T): -0.498 ----- ----- ----- ----- 0.272 RESID 16 (S): 0.936 ----- ----- ----- ----- 0.074 RESID 17 (S): -0.768 ----- ----- ----- ----- 0.091 RESID 18 (G): 1.389 ----- ----- ----- ----- 0.193 RESID 19 (K): 0.043 ----- ----- ----- ----- 0.127 RESID 20 (Q): -0.174 ----- ----- ----- ----- 0.057 RESID 21 (K): -0.974 ----- ----- ----- ----- -0.410 RESID 22 (R): -1.877 ----- ----- ----- ----- -0.881 RESID 23 (Y): 3.833 ----- ----- ----- ----- 0.764 RESID 24 (K): 7.751 ----- ----- ----- ----- 0.129 RESID 25 (F): 7.095 ----- ----- ----- ----- 0.855 RESID 26 (S): -0.131 ----- ----- ----- ----- 0.322 RESID 27 (A): -1.580 ----- ----- ----- ----- 0.206 RESID 28 (S): -3.518 ----- ----- ----- ----- 0.290 RESID 29 (E): 3.436 ----- ----- ----- ----- 0.432 RESID 30 (D): 0.922 ----- ----- ----- ----- 0.483 RESID 31 (E): -0.541 ----- ----- ----- ----- 0.665 RESID 32 (A): -0.538 ----- ----- ----- ----- 0.212 RESID 33 (I): -0.995 ----- ----- ----- ----- 0.888 RESID 34 (I): 1.312 ----- ----- ----- ----- -0.102 RESID 35 (K): 0.178 ----- ----- ----- ----- 0.803 RESID 36 (G): 3.426 ----- ----- ----- ----- 1.297 RESID 37 (L): 2.138 ----- ----- ----- ----- 1.091 RESID 38 (A): -1.353 ----- ----- ----- ----- -0.562 RESID 39 (R): -0.642 ----- ----- ----- ----- -0.204 RESID 40 (F): 5.878 ----- ----- ----- ----- 0.876 RESID 41 (T): 0.170 ----- ----- ----- ----- -0.469 RESID 42 (K): -2.734 ----- ----- ----- ----- -0.400 RESID 43 (G): 1.223 ----- ----- ----- ----- 0.702 RESID 44 (Q): -1.260 ----- ----- ----- ----- 0.233 RESID 45 (Q): -1.973 ----- ----- ----- ----- 0.043 RESID 46 (R): -1.470 ----- ----- ----- ----- -1.168 RESID 47 (F): -3.694 ----- ----- ----- ----- 0.243 RESID 48 (Q): 4.107 ----- ----- ----- ----- -0.653 RESID 49 (Q): -3.031 ----- ----- ----- ----- 0.294 RESID 50 (I): -0.222 ----- ----- ----- ----- -0.272 RESID 51 (Y): -2.251 ----- ----- ----- ----- 0.362 RESID 52 (Y): -0.791 ----- ----- ----- ----- -0.161 RESID 53 (A): 0.643 ----- ----- ----- ----- 0.566 RESID 54 (Y): -2.768 ----- ----- ----- ----- -1.423 RESID 55 (R): -2.271 ----- ----- ----- ----- -0.621 RESID 56 (S): -2.542 ----- ----- ----- ----- 0.523 RESID 57 (V): 0.671 ----- ----- ----- ----- -0.111 RESID 58 (W): -5.963 ----- ----- ----- ----- -1.801 RESID 59 (H): 11.283 ----- ----- ----- ----- 0.727 RESID 61 (A): 4.541 ----- ----- ----- ----- 0.391 RESID 62 (R): -0.866 ----- ----- ----- ----- -0.217 RESID 63 (T): -4.757 ----- ----- ----- ----- -1.704 RESID 64 (V): -3.034 ----- ----- ----- ----- -0.414 RESID 65 (S): -0.500 ----- ----- ----- ----- -0.165 RESID 66 (Q): -1.552 ----- ----- ----- ----- -0.109 RESID 67 (L): -2.086 ----- ----- ----- ----- 0.310 RESID 68 (Y): 1.282 ----- ----- ----- ----- -0.942 RESID 69 (D): -1.493 ----- ----- ----- ----- 0.907 RESID 70 (H): 1.344 ----- ----- ----- ----- 0.762 RESID 71 (W): -0.496 ----- ----- ----- ----- -0.304 RESID 73 (G): -3.104 ----- ----- ----- ----- 0.001 RESID 74 (T): -0.229 ----- ----- ----- ----- -0.391 RESID 75 (L): 0.828 ----- ----- ----- ----- 0.309 RESID 76 (R): 2.223 ----- ----- ----- ----- 0.564 RESID 80 (I): -0.294 ----- ----- ----- ----- -0.375 RESID 81 (Q): -2.444 ----- ----- ----- ----- -0.202 RESID 83 (Q): 0.406 ----- ----- ----- ----- 0.470 RESID 84 (G): -1.897 ----- ----- ----- ----- 0.074 RESID 85 (Y): -0.129 ----- ----- ----- ----- -0.375 RESID 86 (R): 3.147 ----- ----- ----- ----- -0.044 RESID 87 (G): 0.413 ----- ----- ----- ----- -0.566 RESID 88 (K): 0.191 ----- ----- ----- ----- -0.321 RESID 89 (N): 1.592 ----- ----- ----- ----- 0.312 RESID 90 (S): -4.546 ----- ----- ----- ----- -0.469 RESID 91 (V): 1.568 ----- ----- ----- ----- 0.107 RESID 92 (A): -1.724 ----- ----- ----- ----- -0.355 RESID 93 (A): 0.632 ----- ----- ----- ----- 0.507 RESID 94 (R): -1.876 ----- ----- ----- ----- -0.437 RESID 95 (S): 3.680 ----- ----- ----- ----- 0.753 RESID 97 (E): 0.558 ----- ----- ----- ----- -0.125 RESID 98 (K): -2.470 ----- ----- ----- ----- -0.127 RESID 99 (A): -0.733 ----- ----- ----- ----- -0.393 RESID 100 (S): -4.853 ----- ----- ----- ----- -0.494 RESID 101 (N): -0.681 ----- ----- ----- ----- 0.100 RESID 102 (M): 0.035 ----- ----- ----- ----- -0.155 RESID 103 (E): -0.875 ----- ----- ----- ----- -0.313 RESID 104 (N): -0.904 ----- ----- ----- ----- 0.116 RESID 105 (N): 2.128 ----- ----- ----- ----- -0.037 DATA CS_STAT_INFO N RMS: 2.712 ppm Count: 96 Average Difference: 0.231 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 96 Average Difference: -0.037 +/- 0.575 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 107.691 2.160 RESID 3 (G): H 8.585 8.585 8.154 0.431 RESID 4 (S): N 115.542 115.542 114.972 0.570 RESID 4 (S): H 8.129 8.129 7.847 0.282 RESID 5 (L): N 123.929 123.929 125.986 -2.057 RESID 5 (L): H 8.315 8.315 8.361 -0.046 RESID 6 (S): N 115.912 115.912 118.531 -2.619 RESID 6 (S): H 8.191 8.191 8.495 -0.304 RESID 7 (N): N 120.407 120.407 120.070 0.337 RESID 7 (N): H 8.400 8.400 8.585 -0.185 RESID 8 (F): N 120.059 120.059 120.606 -0.547 RESID 8 (F): H 8.083 8.083 8.498 -0.415 RESID 9 (A): N 124.325 124.325 127.196 -2.871 RESID 9 (A): H 8.072 8.072 7.690 0.382 RESID 10 (N): N 117.559 117.559 119.321 -1.762 RESID 10 (N): H 8.237 8.237 8.472 -0.235 RESID 11 (V): N 119.391 119.391 118.545 0.846 RESID 11 (V): H 7.949 7.949 7.993 -0.044 RESID 12 (G): N 112.124 112.124 108.447 3.677 RESID 12 (G): H 8.426 8.426 8.836 -0.410 RESID 13 (V): N 118.978 118.978 118.514 0.464 RESID 13 (V): H 7.980 7.980 8.569 -0.589 RESID 14 (G): N 112.259 112.259 107.866 4.393 RESID 14 (G): H 8.510 8.510 7.753 0.757 RESID 15 (T): N 113.294 113.294 114.086 -0.792 RESID 15 (T): H 8.058 8.058 8.111 -0.053 RESID 16 (S): N 118.015 118.015 117.761 0.254 RESID 16 (S): H 8.409 8.409 7.877 0.532 RESID 17 (S): N 117.642 117.642 117.599 0.043 RESID 17 (S): H 8.336 8.336 8.551 -0.215 RESID 18 (G): N 110.661 110.661 109.130 1.531 RESID 18 (G): H 8.369 8.369 8.416 -0.047 RESID 19 (K): N 120.510 120.510 121.453 -0.943 RESID 19 (K): H 8.105 8.105 8.500 -0.395 RESID 20 (Q): N 120.815 120.815 119.836 0.979 RESID 20 (Q): H 8.255 8.255 8.403 -0.148 RESID 21 (K): N 123.190 123.190 120.189 3.001 RESID 21 (K): H 8.235 8.235 8.533 -0.298 RESID 22 (R): N 122.038 122.038 122.658 -0.620 RESID 22 (R): H 8.005 8.005 8.208 -0.203 RESID 23 (Y): N 122.249 122.249 122.791 -0.542 RESID 23 (Y): H 8.332 8.332 8.517 -0.185 RESID 24 (K): N 125.906 125.906 119.947 5.959 RESID 24 (K): H 8.591 8.591 8.210 0.381 RESID 25 (F): N 124.526 124.526 124.012 0.514 RESID 25 (F): H 8.875 8.875 8.384 0.491 RESID 26 (S): N 121.585 121.585 122.342 -0.757 RESID 26 (S): H 9.536 9.536 7.978 1.558 RESID 27 (A): N 124.035 124.035 123.687 0.348 RESID 27 (A): H 9.042 9.042 8.566 0.476 RESID 28 (S): N 112.803 112.803 116.881 -4.078 RESID 28 (S): H 8.323 8.323 8.612 -0.289 RESID 29 (E): N 123.527 123.527 120.305 3.222 RESID 29 (E): H 7.860 7.860 7.374 0.486 RESID 30 (D): N 120.194 120.194 119.606 0.588 RESID 30 (D): H 8.262 8.262 8.247 0.015 RESID 31 (E): N 117.806 117.806 118.594 -0.788 RESID 31 (E): H 8.179 8.179 8.342 -0.163 RESID 32 (A): N 121.610 121.610 122.520 -0.910 RESID 32 (A): H 7.639 7.639 7.307 0.332 RESID 33 (I): N 117.076 117.076 118.549 -1.473 RESID 33 (I): H 8.144 8.144 7.270 0.874 RESID 34 (I): N 118.607 118.607 120.475 -1.868 RESID 34 (I): H 7.925 7.925 7.742 0.183 RESID 35 (K): N 120.394 120.394 119.726 0.668 RESID 35 (K): H 8.578 8.578 7.793 0.785 RESID 36 (G): N 110.322 110.322 107.454 2.868 RESID 36 (G): H 8.866 8.866 7.885 0.981 RESID 37 (L): N 123.178 123.178 122.026 1.152 RESID 37 (L): H 8.610 8.610 8.416 0.194 RESID 38 (A): N 117.618 117.618 119.472 -1.854 RESID 38 (A): H 7.016 7.016 7.547 -0.531 RESID 39 (R): N 118.101 118.101 117.122 0.979 RESID 39 (R): H 7.274 7.274 7.465 -0.191 RESID 40 (F): N 120.820 120.820 120.733 0.087 RESID 40 (F): H 8.317 8.317 8.478 -0.161 RESID 41 (T): N 111.784 111.784 116.118 -4.334 RESID 41 (T): H 7.967 7.967 8.260 -0.293 RESID 42 (K): N 119.745 119.745 121.451 -1.706 RESID 42 (K): H 7.909 7.909 8.704 -0.795 RESID 43 (G): N 109.836 109.836 108.022 1.814 RESID 43 (G): H 8.413 8.413 7.575 0.838 RESID 44 (Q): N 119.385 119.385 119.067 0.318 RESID 44 (Q): H 8.701 8.701 8.509 0.192 RESID 45 (Q): N 117.945 117.945 118.813 -0.868 RESID 45 (Q): H 8.701 8.701 8.624 0.077 RESID 46 (R): N 120.031 120.031 122.363 -2.332 RESID 46 (R): H 7.508 7.508 8.539 -1.031 RESID 47 (F): N 114.942 114.942 117.206 -2.264 RESID 47 (F): H 8.192 8.192 8.588 -0.396 RESID 48 (Q): N 122.079 122.079 117.842 4.237 RESID 48 (Q): H 7.952 7.952 8.397 -0.445 RESID 49 (Q): N 117.512 117.512 120.517 -3.005 RESID 49 (Q): H 7.873 7.873 7.529 0.344 RESID 50 (I): N 119.870 119.870 120.552 -0.682 RESID 50 (I): H 8.000 8.000 8.519 -0.519 RESID 51 (Y): N 119.329 119.329 122.087 -2.758 RESID 51 (Y): H 8.349 8.349 7.923 0.426 RESID 52 (Y): N 114.638 114.638 116.230 -1.592 RESID 52 (Y): H 8.042 8.042 8.109 -0.067 RESID 53 (A): N 122.239 122.239 121.688 0.551 RESID 53 (A): H 8.332 8.332 7.676 0.656 RESID 54 (Y): N 115.435 115.435 116.203 -0.768 RESID 54 (Y): H 7.358 7.358 8.183 -0.825 RESID 55 (R): N 118.154 118.154 123.165 -5.011 RESID 55 (R): H 6.625 6.625 7.289 -0.664 RESID 56 (S): N 110.807 110.807 117.259 -6.452 RESID 56 (S): H 8.149 8.149 8.482 -0.333 RESID 57 (V): N 120.648 120.648 113.523 7.125 RESID 57 (V): H 7.790 7.790 7.589 0.201 RESID 58 (W): N 114.004 114.004 120.893 -6.889 RESID 58 (W): H 5.902 5.902 7.871 -1.969 RESID 59 (H): N 125.034 125.034 118.356 6.678 RESID 59 (H): H 8.658 8.658 8.094 0.564 RESID 61 (A): N 123.740 123.740 125.722 -1.982 RESID 61 (A): H 8.220 8.220 8.613 -0.393 RESID 62 (R): N 120.118 120.118 118.658 1.460 RESID 62 (R): H 8.221 8.221 7.963 0.258 RESID 63 (T): N 114.028 114.028 115.629 -1.601 RESID 63 (T): H 6.860 6.860 8.381 -1.521 RESID 64 (V): N 120.498 120.498 122.840 -2.342 RESID 64 (V): H 8.104 8.104 7.247 0.857 RESID 65 (S): N 113.818 113.818 114.346 -0.528 RESID 65 (S): H 8.210 8.210 8.102 0.108 RESID 66 (Q): N 119.304 119.304 120.120 -0.816 RESID 66 (Q): H 7.471 7.471 7.396 0.075 RESID 67 (L): N 118.987 118.987 121.162 -2.175 RESID 67 (L): H 7.724 7.724 7.746 -0.022 RESID 68 (Y): N 118.918 118.918 117.974 0.944 RESID 68 (Y): H 7.560 7.560 8.860 -1.300 RESID 69 (D): N 119.021 119.021 120.825 -1.804 RESID 69 (D): H 8.611 8.611 7.830 0.781 RESID 70 (H): N 119.566 119.566 118.910 0.656 RESID 70 (H): H 8.217 8.217 7.624 0.593 RESID 71 (W): N 122.074 122.074 123.491 -1.417 RESID 71 (W): H 8.510 8.510 8.933 -0.423 RESID 73 (G): N 102.171 102.171 104.107 -1.936 RESID 73 (G): H 7.977 7.977 7.994 -0.017 RESID 74 (T): N 112.306 112.306 114.713 -2.407 RESID 74 (T): H 7.190 7.190 7.702 -0.512 RESID 75 (L): N 122.319 122.319 121.696 0.623 RESID 75 (L): H 7.735 7.735 7.556 0.179 RESID 76 (R): N 116.956 116.956 124.959 -8.003 RESID 76 (R): H 8.188 8.188 8.303 -0.115 RESID 80 (I): N 122.069 122.069 120.267 1.802 RESID 80 (I): H 7.862 7.862 8.064 -0.202 RESID 81 (Q): N 122.536 122.536 116.876 5.660 RESID 81 (Q): H 8.161 8.161 8.036 0.125 RESID 83 (Q): N 120.732 120.732 120.484 0.248 RESID 83 (Q): H 8.342 8.342 7.812 0.530 RESID 84 (G): N 109.358 109.358 109.972 -0.614 RESID 84 (G): H 8.310 8.310 8.502 -0.192 RESID 85 (Y): N 120.275 120.275 119.856 0.419 RESID 85 (Y): H 8.026 8.026 7.961 0.065 RESID 86 (R): N 123.513 123.513 121.300 2.213 RESID 86 (R): H 8.217 8.217 8.791 -0.574 RESID 87 (G): N 108.952 108.952 106.937 2.015 RESID 87 (G): H 7.760 7.760 7.864 -0.104 RESID 88 (K): N 120.704 120.704 117.586 3.118 RESID 88 (K): H 8.193 8.193 8.773 -0.580 RESID 89 (N): N 119.295 119.295 118.360 0.935 RESID 89 (N): H 8.469 8.469 8.110 0.359 RESID 90 (S): N 116.172 116.172 119.243 -3.071 RESID 90 (S): H 8.164 8.164 8.138 0.026 RESID 91 (V): N 121.404 121.404 120.098 1.306 RESID 91 (V): H 8.076 8.076 7.685 0.391 RESID 92 (A): N 127.063 127.063 126.110 0.953 RESID 92 (A): H 8.224 8.224 8.192 0.032 RESID 93 (A): N 123.146 123.146 122.519 0.627 RESID 93 (A): H 8.128 8.128 8.602 -0.474 RESID 94 (R): N 120.040 120.040 120.207 -0.167 RESID 94 (R): H 8.178 8.178 8.206 -0.028 RESID 95 (S): N 118.524 118.524 113.575 4.949 RESID 95 (S): H 8.325 8.325 8.209 0.116 RESID 97 (E): N 120.828 120.828 120.813 0.015 RESID 97 (E): H 8.481 8.481 8.611 -0.130 RESID 98 (K): N 122.084 122.084 124.656 -2.572 RESID 98 (K): H 8.211 8.211 8.486 -0.275 RESID 99 (A): N 125.318 125.318 124.984 0.334 RESID 99 (A): H 8.280 8.280 8.409 -0.129 RESID 100 (S): N 114.843 114.843 114.399 0.444 RESID 100 (S): H 8.262 8.262 8.388 -0.126 RESID 101 (N): N 120.169 120.169 117.819 2.350 RESID 101 (N): H 8.260 8.260 7.713 0.547 RESID 102 (M): N 120.309 120.309 120.571 -0.262 RESID 102 (M): H 8.262 8.262 8.463 -0.201 RESID 103 (E): N 121.199 121.199 122.635 -1.436 RESID 103 (E): H 8.345 8.345 8.587 -0.242 RESID 104 (N): N 119.139 119.139 120.781 -1.642 RESID 104 (N): H 8.385 8.385 8.974 -0.589 RESID 105 (N): N 119.640 119.640 118.271 1.369 RESID 105 (N): H 8.400 8.400 8.386 0.014 N HA C CA CB H RESID 4 (S): 0.570 ----- ----- ----- ----- 0.282 RESID 5 (L): -2.057 ----- ----- ----- ----- -0.046 RESID 6 (S): -2.619 ----- ----- ----- ----- -0.304 RESID 7 (N): 0.337 ----- ----- ----- ----- -0.185 RESID 8 (F): -0.547 ----- ----- ----- ----- -0.415 RESID 9 (A): -2.871 ----- ----- ----- ----- 0.382 RESID 10 (N): -1.762 ----- ----- ----- ----- -0.235 RESID 11 (V): 0.846 ----- ----- ----- ----- -0.044 RESID 12 (G): 3.677 ----- ----- ----- ----- -0.410 RESID 13 (V): 0.464 ----- ----- ----- ----- -0.589 RESID 14 (G): 4.393 ----- ----- ----- ----- 0.757 RESID 15 (T): -0.792 ----- ----- ----- ----- -0.053 RESID 16 (S): 0.254 ----- ----- ----- ----- 0.532 RESID 17 (S): 0.043 ----- ----- ----- ----- -0.215 RESID 18 (G): 1.531 ----- ----- ----- ----- -0.047 RESID 19 (K): -0.943 ----- ----- ----- ----- -0.395 RESID 20 (Q): 0.979 ----- ----- ----- ----- -0.148 RESID 21 (K): 3.001 ----- ----- ----- ----- -0.298 RESID 22 (R): -0.620 ----- ----- ----- ----- -0.203 RESID 23 (Y): -0.542 ----- ----- ----- ----- -0.185 RESID 24 (K): 5.959 ----- ----- ----- ----- 0.381 RESID 25 (F): 0.514 ----- ----- ----- ----- 0.491 RESID 26 (S): -0.757 ----- ----- ----- ----- 1.558 RESID 27 (A): 0.348 ----- ----- ----- ----- 0.476 RESID 28 (S): -4.078 ----- ----- ----- ----- -0.289 RESID 29 (E): 3.222 ----- ----- ----- ----- 0.486 RESID 30 (D): 0.588 ----- ----- ----- ----- 0.015 RESID 31 (E): -0.788 ----- ----- ----- ----- -0.163 RESID 32 (A): -0.910 ----- ----- ----- ----- 0.332 RESID 33 (I): -1.473 ----- ----- ----- ----- 0.874 RESID 34 (I): -1.868 ----- ----- ----- ----- 0.183 RESID 35 (K): 0.668 ----- ----- ----- ----- 0.785 RESID 36 (G): 2.868 ----- ----- ----- ----- 0.981 RESID 37 (L): 1.152 ----- ----- ----- ----- 0.194 RESID 38 (A): -1.854 ----- ----- ----- ----- -0.531 RESID 39 (R): 0.979 ----- ----- ----- ----- -0.191 RESID 40 (F): 0.087 ----- ----- ----- ----- -0.161 RESID 41 (T): -4.334 ----- ----- ----- ----- -0.293 RESID 42 (K): -1.706 ----- ----- ----- ----- -0.795 RESID 43 (G): 1.814 ----- ----- ----- ----- 0.838 RESID 44 (Q): 0.318 ----- ----- ----- ----- 0.192 RESID 45 (Q): -0.868 ----- ----- ----- ----- 0.077 RESID 46 (R): -2.332 ----- ----- ----- ----- -1.031 RESID 47 (F): -2.264 ----- ----- ----- ----- -0.396 RESID 48 (Q): 4.237 ----- ----- ----- ----- -0.445 RESID 49 (Q): -3.005 ----- ----- ----- ----- 0.344 RESID 50 (I): -0.682 ----- ----- ----- ----- -0.519 RESID 51 (Y): -2.758 ----- ----- ----- ----- 0.426 RESID 52 (Y): -1.592 ----- ----- ----- ----- -0.067 RESID 53 (A): 0.551 ----- ----- ----- ----- 0.656 RESID 54 (Y): -0.768 ----- ----- ----- ----- -0.825 RESID 55 (R): -5.011 ----- ----- ----- ----- -0.664 RESID 56 (S): -6.452 ----- ----- ----- ----- -0.333 RESID 57 (V): 7.125 ----- ----- ----- ----- 0.201 RESID 58 (W): -6.889 ----- ----- ----- ----- -1.969 RESID 59 (H): 6.678 ----- ----- ----- ----- 0.564 RESID 61 (A): -1.982 ----- ----- ----- ----- -0.393 RESID 62 (R): 1.460 ----- ----- ----- ----- 0.258 RESID 63 (T): -1.601 ----- ----- ----- ----- -1.521 RESID 64 (V): -2.342 ----- ----- ----- ----- 0.857 RESID 65 (S): -0.528 ----- ----- ----- ----- 0.108 RESID 66 (Q): -0.816 ----- ----- ----- ----- 0.075 RESID 67 (L): -2.175 ----- ----- ----- ----- -0.022 RESID 68 (Y): 0.944 ----- ----- ----- ----- -1.300 RESID 69 (D): -1.804 ----- ----- ----- ----- 0.781 RESID 70 (H): 0.656 ----- ----- ----- ----- 0.593 RESID 71 (W): -1.417 ----- ----- ----- ----- -0.423 RESID 73 (G): -1.936 ----- ----- ----- ----- -0.017 RESID 74 (T): -2.407 ----- ----- ----- ----- -0.512 RESID 75 (L): 0.623 ----- ----- ----- ----- 0.179 RESID 76 (R): -8.003 ----- ----- ----- ----- -0.115 RESID 80 (I): 1.802 ----- ----- ----- ----- -0.202 RESID 81 (Q): 5.660 ----- ----- ----- ----- 0.125 RESID 83 (Q): 0.248 ----- ----- ----- ----- 0.530 RESID 84 (G): -0.614 ----- ----- ----- ----- -0.192 RESID 85 (Y): 0.419 ----- ----- ----- ----- 0.065 RESID 86 (R): 2.213 ----- ----- ----- ----- -0.574 RESID 87 (G): 2.015 ----- ----- ----- ----- -0.104 RESID 88 (K): 3.118 ----- ----- ----- ----- -0.580 RESID 89 (N): 0.935 ----- ----- ----- ----- 0.359 RESID 90 (S): -3.071 ----- ----- ----- ----- 0.026 RESID 91 (V): 1.306 ----- ----- ----- ----- 0.391 RESID 92 (A): 0.953 ----- ----- ----- ----- 0.032 RESID 93 (A): 0.627 ----- ----- ----- ----- -0.474 RESID 94 (R): -0.167 ----- ----- ----- ----- -0.028 RESID 95 (S): 4.949 ----- ----- ----- ----- 0.116 RESID 97 (E): 0.015 ----- ----- ----- ----- -0.130 RESID 98 (K): -2.572 ----- ----- ----- ----- -0.275 RESID 99 (A): 0.334 ----- ----- ----- ----- -0.129 RESID 100 (S): 0.444 ----- ----- ----- ----- -0.126 RESID 101 (N): 2.350 ----- ----- ----- ----- 0.547 RESID 102 (M): -0.262 ----- ----- ----- ----- -0.201 RESID 103 (E): -1.436 ----- ----- ----- ----- -0.242 RESID 104 (N): -1.642 ----- ----- ----- ----- -0.589 RESID 105 (N): 1.369 ----- ----- ----- ----- 0.014 DATA CS_STAT_INFO N RMS: 2.618 ppm Count: 96 Average Difference: 0.105 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 96 Average Difference: 0.032 +/- 0.532 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 108.952 0.899 RESID 3 (G): H 8.585 8.585 8.964 -0.379 RESID 4 (S): N 115.542 115.542 116.387 -0.845 RESID 4 (S): H 8.129 8.129 8.946 -0.817 RESID 5 (L): N 123.929 123.929 121.216 2.713 RESID 5 (L): H 8.315 8.315 8.027 0.288 RESID 6 (S): N 115.912 115.912 117.089 -1.177 RESID 6 (S): H 8.191 8.191 8.442 -0.251 RESID 7 (N): N 120.407 120.407 122.755 -2.348 RESID 7 (N): H 8.400 8.400 8.331 0.069 RESID 8 (F): N 120.059 120.059 119.831 0.228 RESID 8 (F): H 8.083 8.083 8.479 -0.396 RESID 9 (A): N 124.325 124.325 126.557 -2.232 RESID 9 (A): H 8.072 8.072 8.478 -0.406 RESID 10 (N): N 117.559 117.559 119.422 -1.863 RESID 10 (N): H 8.237 8.237 8.460 -0.223 RESID 11 (V): N 119.391 119.391 119.525 -0.134 RESID 11 (V): H 7.949 7.949 7.758 0.191 RESID 12 (G): N 112.124 112.124 110.022 2.102 RESID 12 (G): H 8.426 8.426 7.907 0.519 RESID 13 (V): N 118.978 118.978 122.718 -3.740 RESID 13 (V): H 7.980 7.980 8.192 -0.212 RESID 14 (G): N 112.259 112.259 116.430 -4.171 RESID 14 (G): H 8.510 8.510 8.572 -0.062 RESID 15 (T): N 113.294 113.294 113.794 -0.500 RESID 15 (T): H 8.058 8.058 7.975 0.083 RESID 16 (S): N 118.015 118.015 116.021 1.994 RESID 16 (S): H 8.409 8.409 7.912 0.497 RESID 17 (S): N 117.642 117.642 115.170 2.472 RESID 17 (S): H 8.336 8.336 8.585 -0.249 RESID 18 (G): N 110.661 110.661 110.374 0.287 RESID 18 (G): H 8.369 8.369 8.465 -0.096 RESID 19 (K): N 120.510 120.510 119.182 1.328 RESID 19 (K): H 8.105 8.105 7.874 0.231 RESID 20 (Q): N 120.815 120.815 119.984 0.831 RESID 20 (Q): H 8.255 8.255 8.482 -0.227 RESID 21 (K): N 123.190 123.190 120.361 2.829 RESID 21 (K): H 8.235 8.235 8.347 -0.112 RESID 22 (R): N 122.038 122.038 121.718 0.320 RESID 22 (R): H 8.005 8.005 8.174 -0.169 RESID 23 (Y): N 122.249 122.249 124.828 -2.579 RESID 23 (Y): H 8.332 8.332 8.686 -0.354 RESID 24 (K): N 125.906 125.906 122.945 2.961 RESID 24 (K): H 8.591 8.591 8.322 0.269 RESID 25 (F): N 124.526 124.526 121.452 3.074 RESID 25 (F): H 8.875 8.875 7.813 1.062 RESID 26 (S): N 121.585 121.585 120.872 0.713 RESID 26 (S): H 9.536 9.536 8.518 1.018 RESID 27 (A): N 124.035 124.035 123.299 0.736 RESID 27 (A): H 9.042 9.042 8.428 0.614 RESID 28 (S): N 112.803 112.803 116.455 -3.652 RESID 28 (S): H 8.323 8.323 8.419 -0.096 RESID 29 (E): N 123.527 123.527 119.814 3.713 RESID 29 (E): H 7.860 7.860 7.539 0.321 RESID 30 (D): N 120.194 120.194 120.889 -0.695 RESID 30 (D): H 8.262 8.262 7.415 0.847 RESID 31 (E): N 117.806 117.806 118.730 -0.924 RESID 31 (E): H 8.179 8.179 7.615 0.564 RESID 32 (A): N 121.610 121.610 121.410 0.200 RESID 32 (A): H 7.639 7.639 7.155 0.484 RESID 33 (I): N 117.076 117.076 118.963 -1.887 RESID 33 (I): H 8.144 8.144 7.287 0.857 RESID 34 (I): N 118.607 118.607 117.808 0.799 RESID 34 (I): H 7.925 7.925 7.996 -0.071 RESID 35 (K): N 120.394 120.394 120.405 -0.011 RESID 35 (K): H 8.578 8.578 7.877 0.701 RESID 36 (G): N 110.322 110.322 107.447 2.875 RESID 36 (G): H 8.866 8.866 7.697 1.169 RESID 37 (L): N 123.178 123.178 121.482 1.696 RESID 37 (L): H 8.610 8.610 8.238 0.372 RESID 38 (A): N 117.618 117.618 120.014 -2.396 RESID 38 (A): H 7.016 7.016 7.698 -0.682 RESID 39 (R): N 118.101 118.101 117.108 0.993 RESID 39 (R): H 7.274 7.274 7.336 -0.062 RESID 40 (F): N 120.820 120.820 118.971 1.849 RESID 40 (F): H 8.317 8.317 7.463 0.854 RESID 41 (T): N 111.784 111.784 114.747 -2.963 RESID 41 (T): H 7.967 7.967 8.394 -0.427 RESID 42 (K): N 119.745 119.745 123.470 -3.725 RESID 42 (K): H 7.909 7.909 8.476 -0.567 RESID 43 (G): N 109.836 109.836 105.739 4.097 RESID 43 (G): H 8.413 8.413 7.919 0.494 RESID 44 (Q): N 119.385 119.385 120.021 -0.636 RESID 44 (Q): H 8.701 8.701 8.585 0.116 RESID 45 (Q): N 117.945 117.945 115.453 2.492 RESID 45 (Q): H 8.701 8.701 7.919 0.782 RESID 46 (R): N 120.031 120.031 114.079 5.952 RESID 46 (R): H 7.508 7.508 8.529 -1.021 RESID 47 (F): N 114.942 114.942 118.368 -3.426 RESID 47 (F): H 8.192 8.192 7.388 0.804 RESID 48 (Q): N 122.079 122.079 118.265 3.814 RESID 48 (Q): H 7.952 7.952 8.667 -0.715 RESID 49 (Q): N 117.512 117.512 119.251 -1.739 RESID 49 (Q): H 7.873 7.873 8.184 -0.311 RESID 50 (I): N 119.870 119.870 120.490 -0.620 RESID 50 (I): H 8.000 8.000 7.708 0.292 RESID 51 (Y): N 119.329 119.329 122.415 -3.086 RESID 51 (Y): H 8.349 8.349 8.026 0.323 RESID 52 (Y): N 114.638 114.638 115.499 -0.861 RESID 52 (Y): H 8.042 8.042 7.875 0.167 RESID 53 (A): N 122.239 122.239 121.236 1.003 RESID 53 (A): H 8.332 8.332 7.686 0.646 RESID 54 (Y): N 115.435 115.435 117.155 -1.720 RESID 54 (Y): H 7.358 7.358 8.295 -0.937 RESID 55 (R): N 118.154 118.154 119.997 -1.843 RESID 55 (R): H 6.625 6.625 7.672 -1.047 RESID 56 (S): N 110.807 110.807 113.229 -2.422 RESID 56 (S): H 8.149 8.149 7.792 0.357 RESID 57 (V): N 120.648 120.648 120.003 0.645 RESID 57 (V): H 7.790 7.790 7.729 0.061 RESID 58 (W): N 114.004 114.004 119.052 -5.048 RESID 58 (W): H 5.902 5.902 7.688 -1.786 RESID 59 (H): N 125.034 125.034 121.069 3.965 RESID 59 (H): H 8.658 8.658 7.265 1.393 RESID 61 (A): N 123.740 123.740 126.217 -2.477 RESID 61 (A): H 8.220 8.220 7.791 0.429 RESID 62 (R): N 120.118 120.118 122.091 -1.973 RESID 62 (R): H 8.221 8.221 8.707 -0.486 RESID 63 (T): N 114.028 114.028 119.418 -5.390 RESID 63 (T): H 6.860 6.860 8.581 -1.721 RESID 64 (V): N 120.498 120.498 122.158 -1.660 RESID 64 (V): H 8.104 8.104 8.366 -0.262 RESID 65 (S): N 113.818 113.818 114.446 -0.628 RESID 65 (S): H 8.210 8.210 8.077 0.133 RESID 66 (Q): N 119.304 119.304 121.137 -1.833 RESID 66 (Q): H 7.471 7.471 7.382 0.089 RESID 67 (L): N 118.987 118.987 120.520 -1.533 RESID 67 (L): H 7.724 7.724 7.035 0.689 RESID 68 (Y): N 118.918 118.918 117.447 1.471 RESID 68 (Y): H 7.560 7.560 7.984 -0.424 RESID 69 (D): N 119.021 119.021 120.404 -1.383 RESID 69 (D): H 8.611 8.611 7.778 0.833 RESID 70 (H): N 119.566 119.566 115.974 3.592 RESID 70 (H): H 8.217 8.217 7.779 0.438 RESID 71 (W): N 122.074 122.074 122.960 -0.886 RESID 71 (W): H 8.510 8.510 8.512 -0.002 RESID 73 (G): N 102.171 102.171 105.763 -3.592 RESID 73 (G): H 7.977 7.977 7.977 0.000 RESID 74 (T): N 112.306 112.306 114.665 -2.359 RESID 74 (T): H 7.190 7.190 7.309 -0.119 RESID 75 (L): N 122.319 122.319 120.074 2.245 RESID 75 (L): H 7.735 7.735 7.535 0.200 RESID 76 (R): N 116.956 116.956 116.454 0.502 RESID 76 (R): H 8.188 8.188 7.200 0.988 RESID 80 (I): N 122.069 122.069 118.395 3.674 RESID 80 (I): H 7.862 7.862 8.017 -0.155 RESID 81 (Q): N 122.536 122.536 124.306 -1.770 RESID 81 (Q): H 8.161 8.161 8.521 -0.360 RESID 83 (Q): N 120.732 120.732 118.647 2.085 RESID 83 (Q): H 8.342 8.342 8.503 -0.161 RESID 84 (G): N 109.358 109.358 109.460 -0.102 RESID 84 (G): H 8.310 8.310 8.271 0.039 RESID 85 (Y): N 120.275 120.275 122.548 -2.273 RESID 85 (Y): H 8.026 8.026 8.441 -0.415 RESID 86 (R): N 123.513 123.513 118.715 4.798 RESID 86 (R): H 8.217 8.217 8.529 -0.312 RESID 87 (G): N 108.952 108.952 109.978 -1.026 RESID 87 (G): H 7.760 7.760 7.927 -0.167 RESID 88 (K): N 120.704 120.704 119.756 0.948 RESID 88 (K): H 8.193 8.193 8.521 -0.328 RESID 89 (N): N 119.295 119.295 118.914 0.381 RESID 89 (N): H 8.469 8.469 8.452 0.017 RESID 90 (S): N 116.172 116.172 117.681 -1.509 RESID 90 (S): H 8.164 8.164 8.190 -0.026 RESID 91 (V): N 121.404 121.404 119.574 1.830 RESID 91 (V): H 8.076 8.076 8.104 -0.028 RESID 92 (A): N 127.063 127.063 127.743 -0.680 RESID 92 (A): H 8.224 8.224 8.056 0.168 RESID 93 (A): N 123.146 123.146 124.091 -0.945 RESID 93 (A): H 8.128 8.128 8.514 -0.386 RESID 94 (R): N 120.040 120.040 122.135 -2.095 RESID 94 (R): H 8.178 8.178 8.741 -0.563 RESID 95 (S): N 118.524 118.524 117.137 1.387 RESID 95 (S): H 8.325 8.325 8.130 0.195 RESID 97 (E): N 120.828 120.828 119.893 0.935 RESID 97 (E): H 8.481 8.481 8.671 -0.190 RESID 98 (K): N 122.084 122.084 122.576 -0.492 RESID 98 (K): H 8.211 8.211 8.726 -0.515 RESID 99 (A): N 125.318 125.318 124.528 0.790 RESID 99 (A): H 8.280 8.280 7.995 0.285 RESID 100 (S): N 114.843 114.843 117.688 -2.845 RESID 100 (S): H 8.262 8.262 8.513 -0.251 RESID 101 (N): N 120.169 120.169 118.896 1.273 RESID 101 (N): H 8.260 8.260 8.674 -0.414 RESID 102 (M): N 120.309 120.309 116.843 3.466 RESID 102 (M): H 8.262 8.262 8.234 0.028 RESID 103 (E): N 121.199 121.199 119.107 2.092 RESID 103 (E): H 8.345 8.345 8.476 -0.131 RESID 104 (N): N 119.139 119.139 120.910 -1.771 RESID 104 (N): H 8.385 8.385 8.296 0.089 RESID 105 (N): N 119.640 119.640 118.963 0.677 RESID 105 (N): H 8.400 8.400 8.809 -0.409 N HA C CA CB H RESID 4 (S): -0.845 ----- ----- ----- ----- -0.817 RESID 5 (L): 2.713 ----- ----- ----- ----- 0.288 RESID 6 (S): -1.177 ----- ----- ----- ----- -0.251 RESID 7 (N): -2.348 ----- ----- ----- ----- 0.069 RESID 8 (F): 0.228 ----- ----- ----- ----- -0.396 RESID 9 (A): -2.232 ----- ----- ----- ----- -0.406 RESID 10 (N): -1.863 ----- ----- ----- ----- -0.223 RESID 11 (V): -0.134 ----- ----- ----- ----- 0.191 RESID 12 (G): 2.102 ----- ----- ----- ----- 0.519 RESID 13 (V): -3.740 ----- ----- ----- ----- -0.212 RESID 14 (G): -4.171 ----- ----- ----- ----- -0.062 RESID 15 (T): -0.500 ----- ----- ----- ----- 0.083 RESID 16 (S): 1.994 ----- ----- ----- ----- 0.497 RESID 17 (S): 2.472 ----- ----- ----- ----- -0.249 RESID 18 (G): 0.287 ----- ----- ----- ----- -0.096 RESID 19 (K): 1.328 ----- ----- ----- ----- 0.231 RESID 20 (Q): 0.831 ----- ----- ----- ----- -0.227 RESID 21 (K): 2.829 ----- ----- ----- ----- -0.112 RESID 22 (R): 0.320 ----- ----- ----- ----- -0.169 RESID 23 (Y): -2.579 ----- ----- ----- ----- -0.354 RESID 24 (K): 2.961 ----- ----- ----- ----- 0.269 RESID 25 (F): 3.074 ----- ----- ----- ----- 1.062 RESID 26 (S): 0.713 ----- ----- ----- ----- 1.018 RESID 27 (A): 0.736 ----- ----- ----- ----- 0.614 RESID 28 (S): -3.652 ----- ----- ----- ----- -0.096 RESID 29 (E): 3.713 ----- ----- ----- ----- 0.321 RESID 30 (D): -0.695 ----- ----- ----- ----- 0.847 RESID 31 (E): -0.924 ----- ----- ----- ----- 0.564 RESID 32 (A): 0.200 ----- ----- ----- ----- 0.484 RESID 33 (I): -1.887 ----- ----- ----- ----- 0.857 RESID 34 (I): 0.799 ----- ----- ----- ----- -0.071 RESID 35 (K): -0.011 ----- ----- ----- ----- 0.701 RESID 36 (G): 2.875 ----- ----- ----- ----- 1.169 RESID 37 (L): 1.696 ----- ----- ----- ----- 0.372 RESID 38 (A): -2.396 ----- ----- ----- ----- -0.682 RESID 39 (R): 0.993 ----- ----- ----- ----- -0.062 RESID 40 (F): 1.849 ----- ----- ----- ----- 0.854 RESID 41 (T): -2.963 ----- ----- ----- ----- -0.427 RESID 42 (K): -3.725 ----- ----- ----- ----- -0.567 RESID 43 (G): 4.097 ----- ----- ----- ----- 0.494 RESID 44 (Q): -0.636 ----- ----- ----- ----- 0.116 RESID 45 (Q): 2.492 ----- ----- ----- ----- 0.782 RESID 46 (R): 5.952 ----- ----- ----- ----- -1.021 RESID 47 (F): -3.426 ----- ----- ----- ----- 0.804 RESID 48 (Q): 3.814 ----- ----- ----- ----- -0.715 RESID 49 (Q): -1.739 ----- ----- ----- ----- -0.311 RESID 50 (I): -0.620 ----- ----- ----- ----- 0.292 RESID 51 (Y): -3.086 ----- ----- ----- ----- 0.323 RESID 52 (Y): -0.861 ----- ----- ----- ----- 0.167 RESID 53 (A): 1.003 ----- ----- ----- ----- 0.646 RESID 54 (Y): -1.720 ----- ----- ----- ----- -0.937 RESID 55 (R): -1.843 ----- ----- ----- ----- -1.047 RESID 56 (S): -2.422 ----- ----- ----- ----- 0.357 RESID 57 (V): 0.645 ----- ----- ----- ----- 0.061 RESID 58 (W): -5.048 ----- ----- ----- ----- -1.786 RESID 59 (H): 3.965 ----- ----- ----- ----- 1.393 RESID 61 (A): -2.477 ----- ----- ----- ----- 0.429 RESID 62 (R): -1.973 ----- ----- ----- ----- -0.486 RESID 63 (T): -5.390 ----- ----- ----- ----- -1.721 RESID 64 (V): -1.660 ----- ----- ----- ----- -0.262 RESID 65 (S): -0.628 ----- ----- ----- ----- 0.133 RESID 66 (Q): -1.833 ----- ----- ----- ----- 0.089 RESID 67 (L): -1.533 ----- ----- ----- ----- 0.689 RESID 68 (Y): 1.471 ----- ----- ----- ----- -0.424 RESID 69 (D): -1.383 ----- ----- ----- ----- 0.833 RESID 70 (H): 3.592 ----- ----- ----- ----- 0.438 RESID 71 (W): -0.886 ----- ----- ----- ----- -0.002 RESID 73 (G): -3.592 ----- ----- ----- ----- 0.000 RESID 74 (T): -2.359 ----- ----- ----- ----- -0.119 RESID 75 (L): 2.245 ----- ----- ----- ----- 0.200 RESID 76 (R): 0.502 ----- ----- ----- ----- 0.988 RESID 80 (I): 3.674 ----- ----- ----- ----- -0.155 RESID 81 (Q): -1.770 ----- ----- ----- ----- -0.360 RESID 83 (Q): 2.085 ----- ----- ----- ----- -0.161 RESID 84 (G): -0.102 ----- ----- ----- ----- 0.039 RESID 85 (Y): -2.273 ----- ----- ----- ----- -0.415 RESID 86 (R): 4.798 ----- ----- ----- ----- -0.312 RESID 87 (G): -1.026 ----- ----- ----- ----- -0.167 RESID 88 (K): 0.948 ----- ----- ----- ----- -0.328 RESID 89 (N): 0.381 ----- ----- ----- ----- 0.017 RESID 90 (S): -1.509 ----- ----- ----- ----- -0.026 RESID 91 (V): 1.830 ----- ----- ----- ----- -0.028 RESID 92 (A): -0.680 ----- ----- ----- ----- 0.168 RESID 93 (A): -0.945 ----- ----- ----- ----- -0.386 RESID 94 (R): -2.095 ----- ----- ----- ----- -0.563 RESID 95 (S): 1.387 ----- ----- ----- ----- 0.195 RESID 97 (E): 0.935 ----- ----- ----- ----- -0.190 RESID 98 (K): -0.492 ----- ----- ----- ----- -0.515 RESID 99 (A): 0.790 ----- ----- ----- ----- 0.285 RESID 100 (S): -2.845 ----- ----- ----- ----- -0.251 RESID 101 (N): 1.273 ----- ----- ----- ----- -0.414 RESID 102 (M): 3.466 ----- ----- ----- ----- 0.028 RESID 103 (E): 2.092 ----- ----- ----- ----- -0.131 RESID 104 (N): -1.771 ----- ----- ----- ----- 0.089 RESID 105 (N): 0.677 ----- ----- ----- ----- -0.409 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 96 Average Difference: 0.070 +/- 2.345 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 96 Average Difference: -0.016 +/- 0.559 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 114.455 -4.604 RESID 3 (G): H 8.585 8.585 8.704 -0.119 RESID 4 (S): N 115.542 115.542 115.905 -0.363 RESID 4 (S): H 8.129 8.129 8.418 -0.289 RESID 5 (L): N 123.929 123.929 120.829 3.100 RESID 5 (L): H 8.315 8.315 8.202 0.113 RESID 6 (S): N 115.912 115.912 115.424 0.488 RESID 6 (S): H 8.191 8.191 7.983 0.208 RESID 7 (N): N 120.407 120.407 122.393 -1.986 RESID 7 (N): H 8.400 8.400 8.650 -0.250 RESID 8 (F): N 120.059 120.059 119.682 0.377 RESID 8 (F): H 8.083 8.083 8.489 -0.406 RESID 9 (A): N 124.325 124.325 122.018 2.307 RESID 9 (A): H 8.072 8.072 8.342 -0.270 RESID 10 (N): N 117.559 117.559 116.103 1.456 RESID 10 (N): H 8.237 8.237 8.768 -0.531 RESID 11 (V): N 119.391 119.391 118.579 0.812 RESID 11 (V): H 7.949 7.949 7.710 0.239 RESID 12 (G): N 112.124 112.124 111.972 0.152 RESID 12 (G): H 8.426 8.426 8.035 0.391 RESID 13 (V): N 118.978 118.978 115.546 3.432 RESID 13 (V): H 7.980 7.980 8.375 -0.395 RESID 14 (G): N 112.259 112.259 110.654 1.605 RESID 14 (G): H 8.510 8.510 8.026 0.484 RESID 15 (T): N 113.294 113.294 113.236 0.058 RESID 15 (T): H 8.058 8.058 7.425 0.633 RESID 16 (S): N 118.015 118.015 123.247 -5.232 RESID 16 (S): H 8.409 8.409 8.629 -0.220 RESID 17 (S): N 117.642 117.642 114.874 2.768 RESID 17 (S): H 8.336 8.336 7.828 0.508 RESID 18 (G): N 110.661 110.661 110.445 0.216 RESID 18 (G): H 8.369 8.369 8.397 -0.028 RESID 19 (K): N 120.510 120.510 121.681 -1.171 RESID 19 (K): H 8.105 8.105 8.101 0.004 RESID 20 (Q): N 120.815 120.815 121.534 -0.719 RESID 20 (Q): H 8.255 8.255 8.597 -0.342 RESID 21 (K): N 123.190 123.190 121.132 2.058 RESID 21 (K): H 8.235 8.235 8.295 -0.060 RESID 22 (R): N 122.038 122.038 120.312 1.726 RESID 22 (R): H 8.005 8.005 7.997 0.008 RESID 23 (Y): N 122.249 122.249 122.484 -0.235 RESID 23 (Y): H 8.332 8.332 8.224 0.108 RESID 24 (K): N 125.906 125.906 122.433 3.473 RESID 24 (K): H 8.591 8.591 7.975 0.616 RESID 25 (F): N 124.526 124.526 117.442 7.084 RESID 25 (F): H 8.875 8.875 8.167 0.708 RESID 26 (S): N 121.585 121.585 122.914 -1.329 RESID 26 (S): H 9.536 9.536 7.848 1.688 RESID 27 (A): N 124.035 124.035 123.570 0.465 RESID 27 (A): H 9.042 9.042 8.446 0.596 RESID 28 (S): N 112.803 112.803 116.600 -3.797 RESID 28 (S): H 8.323 8.323 8.406 -0.083 RESID 29 (E): N 123.527 123.527 121.261 2.266 RESID 29 (E): H 7.860 7.860 7.650 0.210 RESID 30 (D): N 120.194 120.194 118.232 1.962 RESID 30 (D): H 8.262 8.262 7.609 0.653 RESID 31 (E): N 117.806 117.806 118.318 -0.512 RESID 31 (E): H 8.179 8.179 7.481 0.698 RESID 32 (A): N 121.610 121.610 122.127 -0.517 RESID 32 (A): H 7.639 7.639 7.514 0.125 RESID 33 (I): N 117.076 117.076 118.479 -1.403 RESID 33 (I): H 8.144 8.144 7.225 0.919 RESID 34 (I): N 118.607 118.607 118.262 0.345 RESID 34 (I): H 7.925 7.925 7.794 0.131 RESID 35 (K): N 120.394 120.394 120.588 -0.194 RESID 35 (K): H 8.578 8.578 7.827 0.751 RESID 36 (G): N 110.322 110.322 107.608 2.714 RESID 36 (G): H 8.866 8.866 7.825 1.041 RESID 37 (L): N 123.178 123.178 123.426 -0.248 RESID 37 (L): H 8.610 8.610 8.515 0.095 RESID 38 (A): N 117.618 117.618 121.204 -3.586 RESID 38 (A): H 7.016 7.016 7.633 -0.617 RESID 39 (R): N 118.101 118.101 116.865 1.236 RESID 39 (R): H 7.274 7.274 7.770 -0.496 RESID 40 (F): N 120.820 120.820 120.536 0.284 RESID 40 (F): H 8.317 8.317 7.593 0.724 RESID 41 (T): N 111.784 111.784 114.648 -2.864 RESID 41 (T): H 7.967 7.967 8.221 -0.254 RESID 42 (K): N 119.745 119.745 121.715 -1.970 RESID 42 (K): H 7.909 7.909 8.862 -0.953 RESID 43 (G): N 109.836 109.836 108.502 1.334 RESID 43 (G): H 8.413 8.413 7.643 0.770 RESID 44 (Q): N 119.385 119.385 118.947 0.438 RESID 44 (Q): H 8.701 8.701 8.333 0.368 RESID 45 (Q): N 117.945 117.945 115.940 2.005 RESID 45 (Q): H 8.701 8.701 8.150 0.551 RESID 46 (R): N 120.031 120.031 121.076 -1.045 RESID 46 (R): H 7.508 7.508 8.579 -1.071 RESID 47 (F): N 114.942 114.942 119.307 -4.365 RESID 47 (F): H 8.192 8.192 8.137 0.055 RESID 48 (Q): N 122.079 122.079 118.751 3.328 RESID 48 (Q): H 7.952 7.952 8.388 -0.436 RESID 49 (Q): N 117.512 117.512 119.939 -2.427 RESID 49 (Q): H 7.873 7.873 8.332 -0.459 RESID 50 (I): N 119.870 119.870 120.548 -0.678 RESID 50 (I): H 8.000 8.000 8.386 -0.386 RESID 51 (Y): N 119.329 119.329 122.207 -2.878 RESID 51 (Y): H 8.349 8.349 7.912 0.437 RESID 52 (Y): N 114.638 114.638 114.148 0.490 RESID 52 (Y): H 8.042 8.042 7.604 0.438 RESID 53 (A): N 122.239 122.239 123.246 -1.007 RESID 53 (A): H 8.332 8.332 7.556 0.776 RESID 54 (Y): N 115.435 115.435 116.032 -0.597 RESID 54 (Y): H 7.358 7.358 8.018 -0.660 RESID 55 (R): N 118.154 118.154 119.388 -1.234 RESID 55 (R): H 6.625 6.625 6.854 -0.229 RESID 56 (S): N 110.807 110.807 118.905 -8.098 RESID 56 (S): H 8.149 8.149 8.448 -0.299 RESID 57 (V): N 120.648 120.648 114.610 6.038 RESID 57 (V): H 7.790 7.790 7.432 0.358 RESID 58 (W): N 114.004 114.004 119.996 -5.992 RESID 58 (W): H 5.902 5.902 7.516 -1.614 RESID 59 (H): N 125.034 125.034 124.320 0.714 RESID 59 (H): H 8.658 8.658 8.030 0.628 RESID 61 (A): N 123.740 123.740 122.856 0.884 RESID 61 (A): H 8.220 8.220 8.341 -0.121 RESID 62 (R): N 120.118 120.118 117.974 2.144 RESID 62 (R): H 8.221 8.221 8.599 -0.378 RESID 63 (T): N 114.028 114.028 109.116 4.912 RESID 63 (T): H 6.860 6.860 7.852 -0.992 RESID 64 (V): N 120.498 120.498 121.692 -1.194 RESID 64 (V): H 8.104 8.104 8.164 -0.060 RESID 65 (S): N 113.818 113.818 113.568 0.250 RESID 65 (S): H 8.210 8.210 7.459 0.751 RESID 66 (Q): N 119.304 119.304 121.977 -2.673 RESID 66 (Q): H 7.471 7.471 7.708 -0.237 RESID 67 (L): N 118.987 118.987 121.391 -2.404 RESID 67 (L): H 7.724 7.724 7.556 0.168 RESID 68 (Y): N 118.918 118.918 117.633 1.285 RESID 68 (Y): H 7.560 7.560 8.046 -0.486 RESID 69 (D): N 119.021 119.021 120.275 -1.254 RESID 69 (D): H 8.611 8.611 7.791 0.820 RESID 70 (H): N 119.566 119.566 116.123 3.443 RESID 70 (H): H 8.217 8.217 8.072 0.145 RESID 71 (W): N 122.074 122.074 122.542 -0.468 RESID 71 (W): H 8.510 8.510 8.623 -0.113 RESID 73 (G): N 102.171 102.171 106.105 -3.934 RESID 73 (G): H 7.977 7.977 8.026 -0.049 RESID 74 (T): N 112.306 112.306 115.532 -3.226 RESID 74 (T): H 7.190 7.190 7.471 -0.281 RESID 75 (L): N 122.319 122.319 120.718 1.601 RESID 75 (L): H 7.735 7.735 7.596 0.139 RESID 76 (R): N 116.956 116.956 113.087 3.869 RESID 76 (R): H 8.188 8.188 7.368 0.820 RESID 80 (I): N 122.069 122.069 122.121 -0.052 RESID 80 (I): H 7.862 7.862 8.329 -0.467 RESID 81 (Q): N 122.536 122.536 123.325 -0.789 RESID 81 (Q): H 8.161 8.161 8.687 -0.526 RESID 83 (Q): N 120.732 120.732 118.614 2.118 RESID 83 (Q): H 8.342 8.342 8.944 -0.602 RESID 84 (G): N 109.358 109.358 109.673 -0.315 RESID 84 (G): H 8.310 8.310 8.608 -0.298 RESID 85 (Y): N 120.275 120.275 119.232 1.043 RESID 85 (Y): H 8.026 8.026 8.254 -0.228 RESID 86 (R): N 123.513 123.513 124.944 -1.431 RESID 86 (R): H 8.217 8.217 8.714 -0.497 RESID 87 (G): N 108.952 108.952 110.858 -1.906 RESID 87 (G): H 7.760 7.760 8.386 -0.626 RESID 88 (K): N 120.704 120.704 118.847 1.857 RESID 88 (K): H 8.193 8.193 7.984 0.209 RESID 89 (N): N 119.295 119.295 119.343 -0.048 RESID 89 (N): H 8.469 8.469 8.741 -0.272 RESID 90 (S): N 116.172 116.172 114.357 1.815 RESID 90 (S): H 8.164 8.164 8.140 0.024 RESID 91 (V): N 121.404 121.404 117.485 3.919 RESID 91 (V): H 8.076 8.076 7.934 0.142 RESID 92 (A): N 127.063 127.063 123.775 3.288 RESID 92 (A): H 8.224 8.224 8.231 -0.007 RESID 93 (A): N 123.146 123.146 122.293 0.853 RESID 93 (A): H 8.128 8.128 8.270 -0.142 RESID 94 (R): N 120.040 120.040 123.133 -3.093 RESID 94 (R): H 8.178 8.178 8.476 -0.298 RESID 95 (S): N 118.524 118.524 115.350 3.174 RESID 95 (S): H 8.325 8.325 8.214 0.111 RESID 97 (E): N 120.828 120.828 119.547 1.281 RESID 97 (E): H 8.481 8.481 8.585 -0.104 RESID 98 (K): N 122.084 122.084 122.231 -0.147 RESID 98 (K): H 8.211 8.211 8.538 -0.327 RESID 99 (A): N 125.318 125.318 123.476 1.842 RESID 99 (A): H 8.280 8.280 7.947 0.333 RESID 100 (S): N 114.843 114.843 116.075 -1.232 RESID 100 (S): H 8.262 8.262 8.410 -0.148 RESID 101 (N): N 120.169 120.169 125.621 -5.452 RESID 101 (N): H 8.260 8.260 8.737 -0.477 RESID 102 (M): N 120.309 120.309 121.399 -1.090 RESID 102 (M): H 8.262 8.262 8.299 -0.037 RESID 103 (E): N 121.199 121.199 120.879 0.320 RESID 103 (E): H 8.345 8.345 8.743 -0.398 RESID 104 (N): N 119.139 119.139 118.920 0.219 RESID 104 (N): H 8.385 8.385 8.210 0.175 RESID 105 (N): N 119.640 119.640 120.121 -0.481 RESID 105 (N): H 8.400 8.400 8.138 0.262 N HA C CA CB H RESID 4 (S): -0.363 ----- ----- ----- ----- -0.289 RESID 5 (L): 3.100 ----- ----- ----- ----- 0.113 RESID 6 (S): 0.488 ----- ----- ----- ----- 0.208 RESID 7 (N): -1.986 ----- ----- ----- ----- -0.250 RESID 8 (F): 0.377 ----- ----- ----- ----- -0.406 RESID 9 (A): 2.307 ----- ----- ----- ----- -0.270 RESID 10 (N): 1.456 ----- ----- ----- ----- -0.531 RESID 11 (V): 0.812 ----- ----- ----- ----- 0.239 RESID 12 (G): 0.152 ----- ----- ----- ----- 0.391 RESID 13 (V): 3.432 ----- ----- ----- ----- -0.395 RESID 14 (G): 1.605 ----- ----- ----- ----- 0.484 RESID 15 (T): 0.058 ----- ----- ----- ----- 0.633 RESID 16 (S): -5.232 ----- ----- ----- ----- -0.220 RESID 17 (S): 2.768 ----- ----- ----- ----- 0.508 RESID 18 (G): 0.216 ----- ----- ----- ----- -0.028 RESID 19 (K): -1.171 ----- ----- ----- ----- 0.004 RESID 20 (Q): -0.719 ----- ----- ----- ----- -0.342 RESID 21 (K): 2.058 ----- ----- ----- ----- -0.060 RESID 22 (R): 1.726 ----- ----- ----- ----- 0.008 RESID 23 (Y): -0.235 ----- ----- ----- ----- 0.108 RESID 24 (K): 3.473 ----- ----- ----- ----- 0.616 RESID 25 (F): 7.084 ----- ----- ----- ----- 0.708 RESID 26 (S): -1.329 ----- ----- ----- ----- 1.688 RESID 27 (A): 0.465 ----- ----- ----- ----- 0.596 RESID 28 (S): -3.797 ----- ----- ----- ----- -0.083 RESID 29 (E): 2.266 ----- ----- ----- ----- 0.210 RESID 30 (D): 1.962 ----- ----- ----- ----- 0.653 RESID 31 (E): -0.512 ----- ----- ----- ----- 0.698 RESID 32 (A): -0.517 ----- ----- ----- ----- 0.125 RESID 33 (I): -1.403 ----- ----- ----- ----- 0.919 RESID 34 (I): 0.345 ----- ----- ----- ----- 0.131 RESID 35 (K): -0.194 ----- ----- ----- ----- 0.751 RESID 36 (G): 2.714 ----- ----- ----- ----- 1.041 RESID 37 (L): -0.248 ----- ----- ----- ----- 0.095 RESID 38 (A): -3.586 ----- ----- ----- ----- -0.617 RESID 39 (R): 1.236 ----- ----- ----- ----- -0.496 RESID 40 (F): 0.284 ----- ----- ----- ----- 0.724 RESID 41 (T): -2.864 ----- ----- ----- ----- -0.254 RESID 42 (K): -1.970 ----- ----- ----- ----- -0.953 RESID 43 (G): 1.334 ----- ----- ----- ----- 0.770 RESID 44 (Q): 0.438 ----- ----- ----- ----- 0.368 RESID 45 (Q): 2.005 ----- ----- ----- ----- 0.551 RESID 46 (R): -1.045 ----- ----- ----- ----- -1.071 RESID 47 (F): -4.365 ----- ----- ----- ----- 0.055 RESID 48 (Q): 3.328 ----- ----- ----- ----- -0.436 RESID 49 (Q): -2.427 ----- ----- ----- ----- -0.459 RESID 50 (I): -0.678 ----- ----- ----- ----- -0.386 RESID 51 (Y): -2.878 ----- ----- ----- ----- 0.437 RESID 52 (Y): 0.490 ----- ----- ----- ----- 0.438 RESID 53 (A): -1.007 ----- ----- ----- ----- 0.776 RESID 54 (Y): -0.597 ----- ----- ----- ----- -0.660 RESID 55 (R): -1.234 ----- ----- ----- ----- -0.229 RESID 56 (S): -8.098 ----- ----- ----- ----- -0.299 RESID 57 (V): 6.038 ----- ----- ----- ----- 0.358 RESID 58 (W): -5.992 ----- ----- ----- ----- -1.614 RESID 59 (H): 0.714 ----- ----- ----- ----- 0.628 RESID 61 (A): 0.884 ----- ----- ----- ----- -0.121 RESID 62 (R): 2.144 ----- ----- ----- ----- -0.378 RESID 63 (T): 4.912 ----- ----- ----- ----- -0.992 RESID 64 (V): -1.194 ----- ----- ----- ----- -0.060 RESID 65 (S): 0.250 ----- ----- ----- ----- 0.751 RESID 66 (Q): -2.673 ----- ----- ----- ----- -0.237 RESID 67 (L): -2.404 ----- ----- ----- ----- 0.168 RESID 68 (Y): 1.285 ----- ----- ----- ----- -0.486 RESID 69 (D): -1.254 ----- ----- ----- ----- 0.820 RESID 70 (H): 3.443 ----- ----- ----- ----- 0.145 RESID 71 (W): -0.468 ----- ----- ----- ----- -0.113 RESID 73 (G): -3.934 ----- ----- ----- ----- -0.049 RESID 74 (T): -3.226 ----- ----- ----- ----- -0.281 RESID 75 (L): 1.601 ----- ----- ----- ----- 0.139 RESID 76 (R): 3.869 ----- ----- ----- ----- 0.820 RESID 80 (I): -0.052 ----- ----- ----- ----- -0.467 RESID 81 (Q): -0.789 ----- ----- ----- ----- -0.526 RESID 83 (Q): 2.118 ----- ----- ----- ----- -0.602 RESID 84 (G): -0.315 ----- ----- ----- ----- -0.298 RESID 85 (Y): 1.043 ----- ----- ----- ----- -0.228 RESID 86 (R): -1.431 ----- ----- ----- ----- -0.497 RESID 87 (G): -1.906 ----- ----- ----- ----- -0.626 RESID 88 (K): 1.857 ----- ----- ----- ----- 0.209 RESID 89 (N): -0.048 ----- ----- ----- ----- -0.272 RESID 90 (S): 1.815 ----- ----- ----- ----- 0.024 RESID 91 (V): 3.919 ----- ----- ----- ----- 0.142 RESID 92 (A): 3.288 ----- ----- ----- ----- -0.007 RESID 93 (A): 0.853 ----- ----- ----- ----- -0.142 RESID 94 (R): -3.093 ----- ----- ----- ----- -0.298 RESID 95 (S): 3.174 ----- ----- ----- ----- 0.111 RESID 97 (E): 1.281 ----- ----- ----- ----- -0.104 RESID 98 (K): -0.147 ----- ----- ----- ----- -0.327 RESID 99 (A): 1.842 ----- ----- ----- ----- 0.333 RESID 100 (S): -1.232 ----- ----- ----- ----- -0.148 RESID 101 (N): -5.452 ----- ----- ----- ----- -0.477 RESID 102 (M): -1.090 ----- ----- ----- ----- -0.037 RESID 103 (E): 0.320 ----- ----- ----- ----- -0.398 RESID 104 (N): 0.219 ----- ----- ----- ----- 0.175 RESID 105 (N): -0.481 ----- ----- ----- ----- 0.262 DATA CS_STAT_INFO N RMS: 2.552 ppm Count: 96 Average Difference: -0.048 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 96 Average Difference: -0.016 +/- 0.517 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (G): N 109.851 109.851 106.222 3.629 RESID 3 (G): H 8.585 8.585 7.821 0.764 RESID 4 (S): N 115.542 115.542 114.230 1.312 RESID 4 (S): H 8.129 8.129 8.073 0.056 RESID 5 (L): N 123.929 123.929 121.177 2.752 RESID 5 (L): H 8.315 8.315 8.720 -0.405 RESID 6 (S): N 115.912 115.912 114.762 1.150 RESID 6 (S): H 8.191 8.191 8.698 -0.507 RESID 7 (N): N 120.407 120.407 117.997 2.410 RESID 7 (N): H 8.400 8.400 8.592 -0.192 RESID 8 (F): N 120.059 120.059 120.756 -0.697 RESID 8 (F): H 8.083 8.083 7.922 0.161 RESID 9 (A): N 124.325 124.325 121.606 2.719 RESID 9 (A): H 8.072 8.072 7.753 0.319 RESID 10 (N): N 117.559 117.559 117.580 -0.021 RESID 10 (N): H 8.237 8.237 8.532 -0.295 RESID 11 (V): N 119.391 119.391 119.217 0.174 RESID 11 (V): H 7.949 7.949 7.918 0.031 RESID 12 (G): N 112.124 112.124 110.558 1.566 RESID 12 (G): H 8.426 8.426 7.959 0.467 RESID 13 (V): N 118.978 118.978 121.464 -2.486 RESID 13 (V): H 7.980 7.980 7.889 0.091 RESID 14 (G): N 112.259 112.259 109.188 3.071 RESID 14 (G): H 8.510 8.510 8.366 0.144 RESID 15 (T): N 113.294 113.294 115.261 -1.967 RESID 15 (T): H 8.058 8.058 8.230 -0.172 RESID 16 (S): N 118.015 118.015 114.617 3.398 RESID 16 (S): H 8.409 8.409 7.815 0.594 RESID 17 (S): N 117.642 117.642 119.838 -2.196 RESID 17 (S): H 8.336 8.336 8.003 0.333 RESID 18 (G): N 110.661 110.661 110.463 0.198 RESID 18 (G): H 8.369 8.369 8.226 0.143 RESID 19 (K): N 120.510 120.510 121.628 -1.118 RESID 19 (K): H 8.105 8.105 8.223 -0.118 RESID 20 (Q): N 120.815 120.815 119.565 1.250 RESID 20 (Q): H 8.255 8.255 8.455 -0.200 RESID 21 (K): N 123.190 123.190 120.907 2.283 RESID 21 (K): H 8.235 8.235 8.548 -0.313 RESID 22 (R): N 122.038 122.038 116.618 5.420 RESID 22 (R): H 8.005 8.005 8.433 -0.428 RESID 23 (Y): N 122.249 122.249 115.516 6.733 RESID 23 (Y): H 8.332 8.332 8.235 0.097 RESID 24 (K): N 125.906 125.906 124.889 1.017 RESID 24 (K): H 8.591 8.591 8.686 -0.095 RESID 25 (F): N 124.526 124.526 116.488 8.038 RESID 25 (F): H 8.875 8.875 8.205 0.670 RESID 26 (S): N 121.585 121.585 119.582 2.003 RESID 26 (S): H 9.536 9.536 8.544 0.992 RESID 27 (A): N 124.035 124.035 126.045 -2.010 RESID 27 (A): H 9.042 9.042 8.959 0.083 RESID 28 (S): N 112.803 112.803 110.083 2.720 RESID 28 (S): H 8.323 8.323 8.483 -0.160 RESID 29 (E): N 123.527 123.527 119.361 4.166 RESID 29 (E): H 7.860 7.860 7.504 0.356 RESID 30 (D): N 120.194 120.194 120.043 0.151 RESID 30 (D): H 8.262 8.262 7.684 0.578 RESID 31 (E): N 117.806 117.806 118.466 -0.660 RESID 31 (E): H 8.179 8.179 8.510 -0.331 RESID 32 (A): N 121.610 121.610 122.297 -0.687 RESID 32 (A): H 7.639 7.639 7.241 0.398 RESID 33 (I): N 117.076 117.076 118.275 -1.199 RESID 33 (I): H 8.144 8.144 7.358 0.786 RESID 34 (I): N 118.607 118.607 117.893 0.714 RESID 34 (I): H 7.925 7.925 8.167 -0.242 RESID 35 (K): N 120.394 120.394 120.472 -0.078 RESID 35 (K): H 8.578 8.578 7.780 0.798 RESID 36 (G): N 110.322 110.322 107.801 2.521 RESID 36 (G): H 8.866 8.866 8.248 0.618 RESID 37 (L): N 123.178 123.178 122.477 0.701 RESID 37 (L): H 8.610 8.610 8.466 0.144 RESID 38 (A): N 117.618 117.618 120.898 -3.280 RESID 38 (A): H 7.016 7.016 7.635 -0.619 RESID 39 (R): N 118.101 118.101 115.378 2.723 RESID 39 (R): H 7.274 7.274 7.387 -0.113 RESID 40 (F): N 120.820 120.820 119.875 0.945 RESID 40 (F): H 8.317 8.317 8.711 -0.394 RESID 41 (T): N 111.784 111.784 114.693 -2.909 RESID 41 (T): H 7.967 7.967 8.642 -0.675 RESID 42 (K): N 119.745 119.745 124.773 -5.028 RESID 42 (K): H 7.909 7.909 8.343 -0.434 RESID 43 (G): N 109.836 109.836 108.584 1.252 RESID 43 (G): H 8.413 8.413 8.121 0.292 RESID 44 (Q): N 119.385 119.385 120.887 -1.502 RESID 44 (Q): H 8.701 8.701 8.476 0.225 RESID 45 (Q): N 117.945 117.945 122.159 -4.214 RESID 45 (Q): H 8.701 8.701 8.447 0.254 RESID 46 (R): N 120.031 120.031 121.584 -1.553 RESID 46 (R): H 7.508 7.508 8.400 -0.892 RESID 47 (F): N 114.942 114.942 119.260 -4.318 RESID 47 (F): H 8.192 8.192 7.525 0.667 RESID 48 (Q): N 122.079 122.079 118.515 3.564 RESID 48 (Q): H 7.952 7.952 8.450 -0.498 RESID 49 (Q): N 117.512 117.512 119.666 -2.154 RESID 49 (Q): H 7.873 7.873 7.625 0.248 RESID 50 (I): N 119.870 119.870 120.656 -0.786 RESID 50 (I): H 8.000 8.000 8.105 -0.105 RESID 51 (Y): N 119.329 119.329 121.313 -1.984 RESID 51 (Y): H 8.349 8.349 8.115 0.234 RESID 52 (Y): N 114.638 114.638 116.133 -1.495 RESID 52 (Y): H 8.042 8.042 7.721 0.321 RESID 53 (A): N 122.239 122.239 120.224 2.015 RESID 53 (A): H 8.332 8.332 7.630 0.702 RESID 54 (Y): N 115.435 115.435 118.124 -2.689 RESID 54 (Y): H 7.358 7.358 8.265 -0.907 RESID 55 (R): N 118.154 118.154 120.140 -1.986 RESID 55 (R): H 6.625 6.625 6.990 -0.365 RESID 56 (S): N 110.807 110.807 114.142 -3.335 RESID 56 (S): H 8.149 8.149 7.936 0.213 RESID 57 (V): N 120.648 120.648 118.817 1.831 RESID 57 (V): H 7.790 7.790 7.829 -0.039 RESID 58 (W): N 114.004 114.004 122.688 -8.684 RESID 58 (W): H 5.902 5.902 8.775 -2.873 RESID 59 (H): N 125.034 125.034 115.546 9.488 RESID 59 (H): H 8.658 8.658 8.359 0.299 RESID 61 (A): N 123.740 123.740 121.371 2.369 RESID 61 (A): H 8.220 8.220 8.098 0.122 RESID 62 (R): N 120.118 120.118 117.752 2.366 RESID 62 (R): H 8.221 8.221 8.041 0.180 RESID 63 (T): N 114.028 114.028 116.038 -2.010 RESID 63 (T): H 6.860 6.860 7.853 -0.993 RESID 64 (V): N 120.498 120.498 123.659 -3.161 RESID 64 (V): H 8.104 8.104 8.468 -0.364 RESID 65 (S): N 113.818 113.818 113.928 -0.110 RESID 65 (S): H 8.210 8.210 8.244 -0.034 RESID 66 (Q): N 119.304 119.304 121.355 -2.051 RESID 66 (Q): H 7.471 7.471 7.720 -0.249 RESID 67 (L): N 118.987 118.987 121.114 -2.127 RESID 67 (L): H 7.724 7.724 7.401 0.323 RESID 68 (Y): N 118.918 118.918 117.516 1.402 RESID 68 (Y): H 7.560 7.560 8.045 -0.485 RESID 69 (D): N 119.021 119.021 120.439 -1.418 RESID 69 (D): H 8.611 8.611 7.540 1.071 RESID 70 (H): N 119.566 119.566 117.983 1.583 RESID 70 (H): H 8.217 8.217 7.363 0.854 RESID 71 (W): N 122.074 122.074 123.419 -1.345 RESID 71 (W): H 8.510 8.510 8.707 -0.197 RESID 73 (G): N 102.171 102.171 104.498 -2.327 RESID 73 (G): H 7.977 7.977 7.741 0.236 RESID 74 (T): N 112.306 112.306 113.386 -1.080 RESID 74 (T): H 7.190 7.190 7.612 -0.422 RESID 75 (L): N 122.319 122.319 121.058 1.261 RESID 75 (L): H 7.735 7.735 7.512 0.223 RESID 76 (R): N 116.956 116.956 115.275 1.681 RESID 76 (R): H 8.188 8.188 7.798 0.390 RESID 80 (I): N 122.069 122.069 128.470 -6.401 RESID 80 (I): H 7.862 7.862 8.394 -0.532 RESID 81 (Q): N 122.536 122.536 123.807 -1.271 RESID 81 (Q): H 8.161 8.161 8.538 -0.377 RESID 83 (Q): N 120.732 120.732 118.559 2.173 RESID 83 (Q): H 8.342 8.342 8.689 -0.347 RESID 84 (G): N 109.358 109.358 108.116 1.242 RESID 84 (G): H 8.310 8.310 8.377 -0.067 RESID 85 (Y): N 120.275 120.275 121.882 -1.607 RESID 85 (Y): H 8.026 8.026 8.238 -0.212 RESID 86 (R): N 123.513 123.513 126.113 -2.600 RESID 86 (R): H 8.217 8.217 8.819 -0.602 RESID 87 (G): N 108.952 108.952 107.992 0.960 RESID 87 (G): H 7.760 7.760 7.511 0.249 RESID 88 (K): N 120.704 120.704 123.183 -2.479 RESID 88 (K): H 8.193 8.193 7.889 0.303 RESID 89 (N): N 119.295 119.295 122.675 -3.380 RESID 89 (N): H 8.469 8.469 8.784 -0.315 RESID 90 (S): N 116.172 116.172 114.293 1.879 RESID 90 (S): H 8.164 8.164 8.315 -0.151 RESID 91 (V): N 121.404 121.404 122.886 -1.482 RESID 91 (V): H 8.076 8.076 8.122 -0.046 RESID 92 (A): N 127.063 127.063 130.508 -3.445 RESID 92 (A): H 8.224 8.224 8.691 -0.467 RESID 93 (A): N 123.146 123.146 120.464 2.682 RESID 93 (A): H 8.128 8.128 7.668 0.460 RESID 94 (R): N 120.040 120.040 119.061 0.979 RESID 94 (R): H 8.178 8.178 8.583 -0.405 RESID 95 (S): N 118.524 118.524 113.904 4.620 RESID 95 (S): H 8.325 8.325 8.111 0.214 RESID 97 (E): N 120.828 120.828 120.991 -0.163 RESID 97 (E): H 8.481 8.481 8.474 0.007 RESID 98 (K): N 122.084 122.084 122.032 0.052 RESID 98 (K): H 8.211 8.211 8.653 -0.442 RESID 99 (A): N 125.318 125.318 126.290 -0.972 RESID 99 (A): H 8.280 8.280 8.197 0.083 RESID 100 (S): N 114.843 114.843 114.917 -0.074 RESID 100 (S): H 8.262 8.262 8.134 0.128 RESID 101 (N): N 120.169 120.169 119.850 0.319 RESID 101 (N): H 8.260 8.260 7.928 0.332 RESID 102 (M): N 120.309 120.309 119.464 0.845 RESID 102 (M): H 8.262 8.262 8.178 0.084 RESID 103 (E): N 121.199 121.199 119.601 1.598 RESID 103 (E): H 8.345 8.345 8.604 -0.259 RESID 104 (N): N 119.139 119.139 119.627 -0.488 RESID 104 (N): H 8.385 8.385 8.306 0.079 RESID 105 (N): N 119.640 119.640 120.415 -0.775 RESID 105 (N): H 8.400 8.400 8.716 -0.316 N HA C CA CB H RESID 4 (S): 1.312 ----- ----- ----- ----- 0.056 RESID 5 (L): 2.752 ----- ----- ----- ----- -0.405 RESID 6 (S): 1.150 ----- ----- ----- ----- -0.507 RESID 7 (N): 2.410 ----- ----- ----- ----- -0.192 RESID 8 (F): -0.697 ----- ----- ----- ----- 0.161 RESID 9 (A): 2.719 ----- ----- ----- ----- 0.319 RESID 10 (N): -0.021 ----- ----- ----- ----- -0.295 RESID 11 (V): 0.174 ----- ----- ----- ----- 0.031 RESID 12 (G): 1.566 ----- ----- ----- ----- 0.467 RESID 13 (V): -2.486 ----- ----- ----- ----- 0.091 RESID 14 (G): 3.071 ----- ----- ----- ----- 0.144 RESID 15 (T): -1.967 ----- ----- ----- ----- -0.172 RESID 16 (S): 3.398 ----- ----- ----- ----- 0.594 RESID 17 (S): -2.196 ----- ----- ----- ----- 0.333 RESID 18 (G): 0.198 ----- ----- ----- ----- 0.143 RESID 19 (K): -1.118 ----- ----- ----- ----- -0.118 RESID 20 (Q): 1.250 ----- ----- ----- ----- -0.200 RESID 21 (K): 2.283 ----- ----- ----- ----- -0.313 RESID 22 (R): 5.420 ----- ----- ----- ----- -0.428 RESID 23 (Y): 6.733 ----- ----- ----- ----- 0.097 RESID 24 (K): 1.017 ----- ----- ----- ----- -0.095 RESID 25 (F): 8.038 ----- ----- ----- ----- 0.670 RESID 26 (S): 2.003 ----- ----- ----- ----- 0.992 RESID 27 (A): -2.010 ----- ----- ----- ----- 0.083 RESID 28 (S): 2.720 ----- ----- ----- ----- -0.160 RESID 29 (E): 4.166 ----- ----- ----- ----- 0.356 RESID 30 (D): 0.151 ----- ----- ----- ----- 0.578 RESID 31 (E): -0.660 ----- ----- ----- ----- -0.331 RESID 32 (A): -0.687 ----- ----- ----- ----- 0.398 RESID 33 (I): -1.199 ----- ----- ----- ----- 0.786 RESID 34 (I): 0.714 ----- ----- ----- ----- -0.242 RESID 35 (K): -0.078 ----- ----- ----- ----- 0.798 RESID 36 (G): 2.521 ----- ----- ----- ----- 0.618 RESID 37 (L): 0.701 ----- ----- ----- ----- 0.144 RESID 38 (A): -3.280 ----- ----- ----- ----- -0.619 RESID 39 (R): 2.723 ----- ----- ----- ----- -0.113 RESID 40 (F): 0.945 ----- ----- ----- ----- -0.394 RESID 41 (T): -2.909 ----- ----- ----- ----- -0.675 RESID 42 (K): -5.028 ----- ----- ----- ----- -0.434 RESID 43 (G): 1.252 ----- ----- ----- ----- 0.292 RESID 44 (Q): -1.502 ----- ----- ----- ----- 0.225 RESID 45 (Q): -4.214 ----- ----- ----- ----- 0.254 RESID 46 (R): -1.553 ----- ----- ----- ----- -0.892 RESID 47 (F): -4.318 ----- ----- ----- ----- 0.667 RESID 48 (Q): 3.564 ----- ----- ----- ----- -0.498 RESID 49 (Q): -2.154 ----- ----- ----- ----- 0.248 RESID 50 (I): -0.786 ----- ----- ----- ----- -0.105 RESID 51 (Y): -1.984 ----- ----- ----- ----- 0.234 RESID 52 (Y): -1.495 ----- ----- ----- ----- 0.321 RESID 53 (A): 2.015 ----- ----- ----- ----- 0.702 RESID 54 (Y): -2.689 ----- ----- ----- ----- -0.907 RESID 55 (R): -1.986 ----- ----- ----- ----- -0.365 RESID 56 (S): -3.335 ----- ----- ----- ----- 0.213 RESID 57 (V): 1.831 ----- ----- ----- ----- -0.039 RESID 58 (W): -8.684 ----- ----- ----- ----- -2.873 RESID 59 (H): 9.488 ----- ----- ----- ----- 0.299 RESID 61 (A): 2.369 ----- ----- ----- ----- 0.122 RESID 62 (R): 2.366 ----- ----- ----- ----- 0.180 RESID 63 (T): -2.010 ----- ----- ----- ----- -0.993 RESID 64 (V): -3.161 ----- ----- ----- ----- -0.364 RESID 65 (S): -0.110 ----- ----- ----- ----- -0.034 RESID 66 (Q): -2.051 ----- ----- ----- ----- -0.249 RESID 67 (L): -2.127 ----- ----- ----- ----- 0.323 RESID 68 (Y): 1.402 ----- ----- ----- ----- -0.485 RESID 69 (D): -1.418 ----- ----- ----- ----- 1.071 RESID 70 (H): 1.583 ----- ----- ----- ----- 0.854 RESID 71 (W): -1.345 ----- ----- ----- ----- -0.197 RESID 73 (G): -2.327 ----- ----- ----- ----- 0.236 RESID 74 (T): -1.080 ----- ----- ----- ----- -0.422 RESID 75 (L): 1.261 ----- ----- ----- ----- 0.223 RESID 76 (R): 1.681 ----- ----- ----- ----- 0.390 RESID 80 (I): -6.401 ----- ----- ----- ----- -0.532 RESID 81 (Q): -1.271 ----- ----- ----- ----- -0.377 RESID 83 (Q): 2.173 ----- ----- ----- ----- -0.347 RESID 84 (G): 1.242 ----- ----- ----- ----- -0.067 RESID 85 (Y): -1.607 ----- ----- ----- ----- -0.212 RESID 86 (R): -2.600 ----- ----- ----- ----- -0.602 RESID 87 (G): 0.960 ----- ----- ----- ----- 0.249 RESID 88 (K): -2.479 ----- ----- ----- ----- 0.303 RESID 89 (N): -3.380 ----- ----- ----- ----- -0.315 RESID 90 (S): 1.879 ----- ----- ----- ----- -0.151 RESID 91 (V): -1.482 ----- ----- ----- ----- -0.046 RESID 92 (A): -3.445 ----- ----- ----- ----- -0.467 RESID 93 (A): 2.682 ----- ----- ----- ----- 0.460 RESID 94 (R): 0.979 ----- ----- ----- ----- -0.405 RESID 95 (S): 4.620 ----- ----- ----- ----- 0.214 RESID 97 (E): -0.163 ----- ----- ----- ----- 0.007 RESID 98 (K): 0.052 ----- ----- ----- ----- -0.442 RESID 99 (A): -0.972 ----- ----- ----- ----- 0.083 RESID 100 (S): -0.074 ----- ----- ----- ----- 0.128 RESID 101 (N): 0.319 ----- ----- ----- ----- 0.332 RESID 102 (M): 0.845 ----- ----- ----- ----- 0.084 RESID 103 (E): 1.598 ----- ----- ----- ----- -0.259 RESID 104 (N): -0.488 ----- ----- ----- ----- 0.079 RESID 105 (N): -0.775 ----- ----- ----- ----- -0.316 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 96 Average Difference: -0.105 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 96 Average Difference: 0.013 +/- 0.518 ppm