For BMRB entry 25486: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.271 4.004 RESID 5 (T): H 9.086 9.086 8.547 0.539 RESID 7 (L): N 119.189 119.189 119.412 -0.223 RESID 7 (L): H 7.737 7.737 7.713 0.024 RESID 9 (H): N 117.475 117.475 117.038 0.437 RESID 9 (H): H 8.183 8.183 7.604 0.579 RESID 10 (D): N 119.603 119.603 123.687 -4.084 RESID 10 (D): H 8.412 8.412 8.842 -0.430 RESID 12 (S): N 118.626 118.626 118.846 -0.220 RESID 12 (S): H 8.878 8.878 8.447 0.431 RESID 13 (H): N 117.163 117.163 117.265 -0.102 RESID 13 (H): H 8.637 8.637 7.967 0.670 RESID 14 (D): N 117.460 117.460 116.437 1.023 RESID 14 (D): H 7.361 7.361 7.779 -0.418 RESID 15 (R): N 124.164 124.164 123.895 0.269 RESID 15 (R): H 9.046 9.046 8.708 0.338 RESID 16 (H): N 116.137 116.137 114.626 1.511 RESID 16 (H): H 8.584 8.584 8.004 0.580 RESID 17 (S): N 112.589 112.589 115.976 -3.387 RESID 17 (S): H 7.574 7.574 7.939 -0.365 RESID 19 (C): N 119.807 119.807 124.437 -4.630 RESID 19 (C): H 9.009 9.009 8.343 0.666 RESID 21 (G): N 110.508 110.508 109.041 1.467 RESID 21 (G): H 7.785 7.785 8.157 -0.372 RESID 22 (D): N 119.802 119.802 118.836 0.966 RESID 22 (D): H 8.494 8.494 8.369 0.125 RESID 23 (M): N 115.406 115.406 117.402 -1.996 RESID 23 (M): H 8.261 8.261 7.590 0.671 RESID 24 (F): N 115.472 115.472 118.782 -3.310 RESID 24 (F): H 7.299 7.299 7.605 -0.306 RESID 25 (K): N 121.000 121.000 120.948 0.052 RESID 25 (K): H 8.510 8.510 8.356 0.154 RESID 27 (V): N 115.590 115.590 117.751 -2.161 RESID 27 (V): H 9.150 9.150 8.807 0.343 RESID 28 (C): N 123.906 123.906 126.508 -2.602 RESID 28 (C): H 8.852 8.852 9.020 -0.168 RESID 30 (C): N 122.610 122.610 121.743 0.867 RESID 30 (C): H 8.580 8.580 8.827 -0.247 RESID 31 (F): N 121.139 121.139 120.631 0.508 RESID 31 (F): H 9.150 9.150 8.362 0.788 RESID 32 (Y): N 119.937 119.937 118.637 1.300 RESID 32 (Y): H 8.702 8.702 8.596 0.106 RESID 34 (E): N 119.274 119.274 118.846 0.428 RESID 34 (E): H 8.568 8.568 8.697 -0.129 RESID 35 (G): N 109.929 109.929 106.272 3.657 RESID 35 (G): H 8.320 8.320 8.227 0.093 RESID 36 (E): N 119.500 119.500 119.133 0.367 RESID 36 (E): H 8.214 8.214 8.770 -0.556 RESID 37 (D): N 117.588 117.588 115.528 2.060 RESID 37 (D): H 8.375 8.375 8.101 0.274 RESID 38 (K): N 119.463 119.463 120.029 -0.566 RESID 38 (K): H 8.029 8.029 7.747 0.282 RESID 39 (T): N 114.995 114.995 113.060 1.935 RESID 39 (T): H 7.991 7.991 7.958 0.033 RESID 40 (E): N 124.542 124.542 120.766 3.776 RESID 40 (E): H 8.428 8.428 8.396 0.032 RESID 43 (S): N 117.719 117.719 118.996 -1.277 RESID 43 (S): H 8.926 8.926 9.136 -0.210 RESID 44 (C): N 120.932 120.932 121.130 -0.198 RESID 44 (C): H 8.020 8.020 8.688 -0.668 RESID 46 (Q): N 120.637 120.637 121.410 -0.773 RESID 46 (Q): H 8.926 8.926 8.586 0.340 RESID 49 (S): N 116.435 116.435 113.807 2.628 RESID 49 (S): H 8.243 8.243 8.709 -0.466 RESID 50 (H): N 120.637 120.637 119.734 0.903 RESID 50 (H): H 8.551 8.551 8.185 0.366 RESID 54 (E): N 121.083 121.083 122.099 -1.016 RESID 54 (E): H 8.560 8.560 8.454 0.106 RESID 55 (K): N 120.503 120.503 120.959 -0.456 RESID 55 (K): H 8.245 8.245 7.882 0.363 RESID 58 (D): N 124.070 124.070 120.189 3.881 RESID 58 (D): H 8.451 8.451 7.871 0.580 RESID 60 (A): N 124.605 124.605 124.143 0.462 RESID 60 (A): H 8.219 8.219 8.412 -0.193 RESID 61 (K): N 120.318 120.318 124.862 -4.544 RESID 61 (K): H 8.224 8.224 8.591 -0.367 RESID 62 (T): N 115.120 115.120 114.458 0.662 RESID 62 (T): H 8.144 8.144 7.613 0.531 RESID 63 (T): N 116.833 116.833 119.968 -3.135 RESID 63 (T): H 8.117 8.117 8.292 -0.175 N HA C CA CB H RESID 7 (L): -0.223 ----- ----- ----- ----- 0.024 RESID 9 (H): 0.437 ----- ----- ----- ----- 0.579 RESID 10 (D): -4.084 ----- ----- ----- ----- -0.430 RESID 12 (S): -0.220 ----- ----- ----- ----- 0.431 RESID 13 (H): -0.102 ----- ----- ----- ----- 0.670 RESID 14 (D): 1.023 ----- ----- ----- ----- -0.418 RESID 15 (R): 0.269 ----- ----- ----- ----- 0.338 RESID 16 (H): 1.511 ----- ----- ----- ----- 0.580 RESID 17 (S): -3.387 ----- ----- ----- ----- -0.365 RESID 19 (C): -4.630 ----- ----- ----- ----- 0.666 RESID 21 (G): 1.467 ----- ----- ----- ----- -0.372 RESID 22 (D): 0.966 ----- ----- ----- ----- 0.125 RESID 23 (M): -1.996 ----- ----- ----- ----- 0.671 RESID 24 (F): -3.310 ----- ----- ----- ----- -0.306 RESID 25 (K): 0.052 ----- ----- ----- ----- 0.154 RESID 27 (V): -2.161 ----- ----- ----- ----- 0.343 RESID 28 (C): -2.602 ----- ----- ----- ----- -0.168 RESID 30 (C): 0.867 ----- ----- ----- ----- -0.247 RESID 31 (F): 0.508 ----- ----- ----- ----- 0.788 RESID 32 (Y): 1.300 ----- ----- ----- ----- 0.106 RESID 34 (E): 0.428 ----- ----- ----- ----- -0.129 RESID 35 (G): 3.657 ----- ----- ----- ----- 0.093 RESID 36 (E): 0.367 ----- ----- ----- ----- -0.556 RESID 37 (D): 2.060 ----- ----- ----- ----- 0.274 RESID 38 (K): -0.566 ----- ----- ----- ----- 0.282 RESID 39 (T): 1.935 ----- ----- ----- ----- 0.033 RESID 40 (E): 3.776 ----- ----- ----- ----- 0.032 RESID 43 (S): -1.277 ----- ----- ----- ----- -0.210 RESID 44 (C): -0.198 ----- ----- ----- ----- -0.668 RESID 46 (Q): -0.773 ----- ----- ----- ----- 0.340 RESID 49 (S): 2.628 ----- ----- ----- ----- -0.466 RESID 50 (H): 0.903 ----- ----- ----- ----- 0.366 RESID 54 (E): -1.016 ----- ----- ----- ----- 0.106 RESID 55 (K): -0.456 ----- ----- ----- ----- 0.363 RESID 58 (D): 3.881 ----- ----- ----- ----- 0.580 RESID 60 (A): 0.462 ----- ----- ----- ----- -0.193 RESID 61 (K): -4.544 ----- ----- ----- ----- -0.367 RESID 62 (T): 0.662 ----- ----- ----- ----- 0.531 RESID 63 (T): -3.135 ----- ----- ----- ----- -0.175 DATA CS_STAT_INFO N RMS: 2.209 ppm Count: 40 Average Difference: 0.038 +/- 2.237 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: 0.407 ppm Count: 40 Average Difference: -0.099 +/- 0.400 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 116.537 4.738 RESID 5 (T): H 9.086 9.086 8.579 0.507 RESID 7 (L): N 119.189 119.189 119.425 -0.236 RESID 7 (L): H 7.737 7.737 7.869 -0.132 RESID 9 (H): N 117.475 117.475 117.229 0.246 RESID 9 (H): H 8.183 8.183 7.668 0.515 RESID 10 (D): N 119.603 119.603 124.064 -4.461 RESID 10 (D): H 8.412 8.412 8.842 -0.430 RESID 12 (S): N 118.626 118.626 118.192 0.434 RESID 12 (S): H 8.878 8.878 8.368 0.510 RESID 13 (H): N 117.163 117.163 116.969 0.194 RESID 13 (H): H 8.637 8.637 8.012 0.625 RESID 14 (D): N 117.460 117.460 117.121 0.339 RESID 14 (D): H 7.361 7.361 8.077 -0.716 RESID 15 (R): N 124.164 124.164 123.827 0.337 RESID 15 (R): H 9.046 9.046 8.725 0.321 RESID 16 (H): N 116.137 116.137 113.584 2.553 RESID 16 (H): H 8.584 8.584 8.219 0.365 RESID 17 (S): N 112.589 112.589 115.977 -3.388 RESID 17 (S): H 7.574 7.574 7.840 -0.266 RESID 19 (C): N 119.807 119.807 122.491 -2.684 RESID 19 (C): H 9.009 9.009 8.389 0.620 RESID 21 (G): N 110.508 110.508 108.228 2.280 RESID 21 (G): H 7.785 7.785 8.126 -0.341 RESID 22 (D): N 119.802 119.802 118.752 1.050 RESID 22 (D): H 8.494 8.494 8.392 0.102 RESID 23 (M): N 115.406 115.406 117.496 -2.090 RESID 23 (M): H 8.261 8.261 7.865 0.396 RESID 24 (F): N 115.472 115.472 117.454 -1.982 RESID 24 (F): H 7.299 7.299 7.701 -0.402 RESID 25 (K): N 121.000 121.000 120.369 0.631 RESID 25 (K): H 8.510 8.510 8.478 0.032 RESID 27 (V): N 115.590 115.590 114.645 0.945 RESID 27 (V): H 9.150 9.150 8.793 0.357 RESID 28 (C): N 123.906 123.906 127.374 -3.468 RESID 28 (C): H 8.852 8.852 9.448 -0.596 RESID 30 (C): N 122.610 122.610 120.131 2.479 RESID 30 (C): H 8.580 8.580 8.707 -0.127 RESID 31 (F): N 121.139 121.139 122.129 -0.990 RESID 31 (F): H 9.150 9.150 8.604 0.546 RESID 32 (Y): N 119.937 119.937 117.417 2.520 RESID 32 (Y): H 8.702 8.702 8.420 0.282 RESID 34 (E): N 119.274 119.274 116.224 3.050 RESID 34 (E): H 8.568 8.568 8.740 -0.172 RESID 35 (G): N 109.929 109.929 107.015 2.914 RESID 35 (G): H 8.320 8.320 8.206 0.114 RESID 36 (E): N 119.500 119.500 123.217 -3.717 RESID 36 (E): H 8.214 8.214 8.390 -0.176 RESID 37 (D): N 117.588 117.588 128.506 -10.918 RESID 37 (D): H 8.375 8.375 8.805 -0.430 RESID 38 (K): N 119.463 119.463 119.353 0.110 RESID 38 (K): H 8.029 8.029 8.071 -0.042 RESID 39 (T): N 114.995 114.995 114.898 0.097 RESID 39 (T): H 7.991 7.991 7.491 0.500 RESID 40 (E): N 124.542 124.542 126.047 -1.505 RESID 40 (E): H 8.428 8.428 8.403 0.025 RESID 43 (S): N 117.719 117.719 118.771 -1.052 RESID 43 (S): H 8.926 8.926 9.298 -0.372 RESID 44 (C): N 120.932 120.932 121.009 -0.077 RESID 44 (C): H 8.020 8.020 8.748 -0.728 RESID 46 (Q): N 120.637 120.637 120.033 0.604 RESID 46 (Q): H 8.926 8.926 8.523 0.403 RESID 49 (S): N 116.435 116.435 119.511 -3.076 RESID 49 (S): H 8.243 8.243 8.521 -0.278 RESID 50 (H): N 120.637 120.637 119.292 1.345 RESID 50 (H): H 8.551 8.551 7.995 0.556 RESID 54 (E): N 121.083 121.083 118.175 2.908 RESID 54 (E): H 8.560 8.560 8.725 -0.165 RESID 55 (K): N 120.503 120.503 119.576 0.927 RESID 55 (K): H 8.245 8.245 7.645 0.600 RESID 58 (D): N 124.070 124.070 128.227 -4.157 RESID 58 (D): H 8.451 8.451 8.590 -0.139 RESID 60 (A): N 124.605 124.605 125.492 -0.887 RESID 60 (A): H 8.219 8.219 7.730 0.489 RESID 61 (K): N 120.318 120.318 122.581 -2.263 RESID 61 (K): H 8.224 8.224 8.263 -0.039 RESID 62 (T): N 115.120 115.120 119.949 -4.829 RESID 62 (T): H 8.144 8.144 8.306 -0.162 RESID 63 (T): N 116.833 116.833 118.820 -1.987 RESID 63 (T): H 8.117 8.117 8.107 0.010 N HA C CA CB H RESID 7 (L): -0.236 ----- ----- ----- ----- -0.132 RESID 9 (H): 0.246 ----- ----- ----- ----- 0.515 RESID 10 (D): -4.461 ----- ----- ----- ----- -0.430 RESID 12 (S): 0.434 ----- ----- ----- ----- 0.510 RESID 13 (H): 0.194 ----- ----- ----- ----- 0.625 RESID 14 (D): 0.339 ----- ----- ----- ----- -0.716 RESID 15 (R): 0.337 ----- ----- ----- ----- 0.321 RESID 16 (H): 2.553 ----- ----- ----- ----- 0.365 RESID 17 (S): -3.388 ----- ----- ----- ----- -0.266 RESID 19 (C): -2.684 ----- ----- ----- ----- 0.620 RESID 21 (G): 2.280 ----- ----- ----- ----- -0.341 RESID 22 (D): 1.050 ----- ----- ----- ----- 0.102 RESID 23 (M): -2.090 ----- ----- ----- ----- 0.396 RESID 24 (F): -1.982 ----- ----- ----- ----- -0.402 RESID 25 (K): 0.631 ----- ----- ----- ----- 0.032 RESID 27 (V): 0.945 ----- ----- ----- ----- 0.357 RESID 28 (C): -3.468 ----- ----- ----- ----- -0.596 RESID 30 (C): 2.479 ----- ----- ----- ----- -0.127 RESID 31 (F): -0.990 ----- ----- ----- ----- 0.546 RESID 32 (Y): 2.520 ----- ----- ----- ----- 0.282 RESID 34 (E): 3.050 ----- ----- ----- ----- -0.172 RESID 35 (G): 2.914 ----- ----- ----- ----- 0.114 RESID 36 (E): -3.717 ----- ----- ----- ----- -0.176 RESID 37 (D): -10.918 ----- ----- ----- ----- -0.430 RESID 38 (K): 0.110 ----- ----- ----- ----- -0.042 RESID 39 (T): 0.097 ----- ----- ----- ----- 0.500 RESID 40 (E): -1.505 ----- ----- ----- ----- 0.025 RESID 43 (S): -1.052 ----- ----- ----- ----- -0.372 RESID 44 (C): -0.077 ----- ----- ----- ----- -0.728 RESID 46 (Q): 0.604 ----- ----- ----- ----- 0.403 RESID 49 (S): -3.076 ----- ----- ----- ----- -0.278 RESID 50 (H): 1.345 ----- ----- ----- ----- 0.556 RESID 54 (E): 2.908 ----- ----- ----- ----- -0.165 RESID 55 (K): 0.927 ----- ----- ----- ----- 0.600 RESID 58 (D): -4.157 ----- ----- ----- ----- -0.139 RESID 60 (A): -0.887 ----- ----- ----- ----- 0.489 RESID 61 (K): -2.263 ----- ----- ----- ----- -0.039 RESID 62 (T): -4.829 ----- ----- ----- ----- -0.162 RESID 63 (T): -1.987 ----- ----- ----- ----- 0.010 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 40 Average Difference: 0.577 +/- 2.873 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: 0.397 ppm Count: 40 Average Difference: -0.054 +/- 0.398 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 118.126 3.149 RESID 5 (T): H 9.086 9.086 8.515 0.571 RESID 7 (L): N 119.189 119.189 119.550 -0.361 RESID 7 (L): H 7.737 7.737 7.789 -0.052 RESID 9 (H): N 117.475 117.475 117.165 0.310 RESID 9 (H): H 8.183 8.183 7.640 0.543 RESID 10 (D): N 119.603 119.603 121.843 -2.240 RESID 10 (D): H 8.412 8.412 8.680 -0.268 RESID 12 (S): N 118.626 118.626 118.918 -0.292 RESID 12 (S): H 8.878 8.878 8.395 0.483 RESID 13 (H): N 117.163 117.163 117.116 0.047 RESID 13 (H): H 8.637 8.637 8.491 0.146 RESID 14 (D): N 117.460 117.460 116.788 0.672 RESID 14 (D): H 7.361 7.361 7.822 -0.461 RESID 15 (R): N 124.164 124.164 123.831 0.333 RESID 15 (R): H 9.046 9.046 8.507 0.539 RESID 16 (H): N 116.137 116.137 110.689 5.448 RESID 16 (H): H 8.584 8.584 7.630 0.954 RESID 17 (S): N 112.589 112.589 116.081 -3.492 RESID 17 (S): H 7.574 7.574 7.485 0.089 RESID 19 (C): N 119.807 119.807 124.192 -4.385 RESID 19 (C): H 9.009 9.009 8.433 0.576 RESID 21 (G): N 110.508 110.508 108.653 1.855 RESID 21 (G): H 7.785 7.785 8.183 -0.398 RESID 22 (D): N 119.802 119.802 119.170 0.632 RESID 22 (D): H 8.494 8.494 8.452 0.042 RESID 23 (M): N 115.406 115.406 118.030 -2.624 RESID 23 (M): H 8.261 8.261 7.907 0.354 RESID 24 (F): N 115.472 115.472 118.550 -3.078 RESID 24 (F): H 7.299 7.299 7.696 -0.397 RESID 25 (K): N 121.000 121.000 120.533 0.467 RESID 25 (K): H 8.510 8.510 8.507 0.003 RESID 27 (V): N 115.590 115.590 116.362 -0.772 RESID 27 (V): H 9.150 9.150 9.124 0.026 RESID 28 (C): N 123.906 123.906 127.010 -3.104 RESID 28 (C): H 8.852 8.852 9.039 -0.187 RESID 30 (C): N 122.610 122.610 120.603 2.007 RESID 30 (C): H 8.580 8.580 8.732 -0.152 RESID 31 (F): N 121.139 121.139 121.884 -0.745 RESID 31 (F): H 9.150 9.150 8.735 0.415 RESID 32 (Y): N 119.937 119.937 116.963 2.974 RESID 32 (Y): H 8.702 8.702 8.488 0.214 RESID 34 (E): N 119.274 119.274 117.015 2.259 RESID 34 (E): H 8.568 8.568 8.563 0.005 RESID 35 (G): N 109.929 109.929 106.223 3.706 RESID 35 (G): H 8.320 8.320 8.476 -0.156 RESID 36 (E): N 119.500 119.500 122.564 -3.064 RESID 36 (E): H 8.214 8.214 8.149 0.065 RESID 37 (D): N 117.588 117.588 123.228 -5.640 RESID 37 (D): H 8.375 8.375 8.800 -0.425 RESID 38 (K): N 119.463 119.463 119.821 -0.358 RESID 38 (K): H 8.029 8.029 7.876 0.153 RESID 39 (T): N 114.995 114.995 116.081 -1.086 RESID 39 (T): H 7.991 7.991 7.579 0.412 RESID 40 (E): N 124.542 124.542 124.815 -0.273 RESID 40 (E): H 8.428 8.428 8.410 0.018 RESID 43 (S): N 117.719 117.719 119.494 -1.775 RESID 43 (S): H 8.926 8.926 9.197 -0.271 RESID 44 (C): N 120.932 120.932 120.810 0.122 RESID 44 (C): H 8.020 8.020 8.636 -0.616 RESID 46 (Q): N 120.637 120.637 120.120 0.517 RESID 46 (Q): H 8.926 8.926 8.620 0.306 RESID 49 (S): N 116.435 116.435 118.079 -1.644 RESID 49 (S): H 8.243 8.243 8.231 0.012 RESID 50 (H): N 120.637 120.637 119.646 0.991 RESID 50 (H): H 8.551 8.551 8.527 0.024 RESID 54 (E): N 121.083 121.083 119.241 1.842 RESID 54 (E): H 8.560 8.560 8.527 0.033 RESID 55 (K): N 120.503 120.503 114.430 6.073 RESID 55 (K): H 8.245 8.245 8.261 -0.016 RESID 58 (D): N 124.070 124.070 124.507 -0.437 RESID 58 (D): H 8.451 8.451 8.510 -0.059 RESID 60 (A): N 124.605 124.605 124.471 0.134 RESID 60 (A): H 8.219 8.219 8.367 -0.148 RESID 61 (K): N 120.318 120.318 120.138 0.180 RESID 61 (K): H 8.224 8.224 8.391 -0.167 RESID 62 (T): N 115.120 115.120 113.105 2.015 RESID 62 (T): H 8.144 8.144 8.197 -0.053 RESID 63 (T): N 116.833 116.833 117.401 -0.568 RESID 63 (T): H 8.117 8.117 8.516 -0.399 N HA C CA CB H RESID 7 (L): -0.361 ----- ----- ----- ----- -0.052 RESID 9 (H): 0.310 ----- ----- ----- ----- 0.543 RESID 10 (D): -2.240 ----- ----- ----- ----- -0.268 RESID 12 (S): -0.292 ----- ----- ----- ----- 0.483 RESID 13 (H): 0.047 ----- ----- ----- ----- 0.146 RESID 14 (D): 0.672 ----- ----- ----- ----- -0.461 RESID 15 (R): 0.333 ----- ----- ----- ----- 0.539 RESID 16 (H): 5.448 ----- ----- ----- ----- 0.954 RESID 17 (S): -3.492 ----- ----- ----- ----- 0.089 RESID 19 (C): -4.385 ----- ----- ----- ----- 0.576 RESID 21 (G): 1.855 ----- ----- ----- ----- -0.398 RESID 22 (D): 0.632 ----- ----- ----- ----- 0.042 RESID 23 (M): -2.624 ----- ----- ----- ----- 0.354 RESID 24 (F): -3.078 ----- ----- ----- ----- -0.397 RESID 25 (K): 0.467 ----- ----- ----- ----- 0.003 RESID 27 (V): -0.772 ----- ----- ----- ----- 0.026 RESID 28 (C): -3.104 ----- ----- ----- ----- -0.187 RESID 30 (C): 2.007 ----- ----- ----- ----- -0.152 RESID 31 (F): -0.745 ----- ----- ----- ----- 0.415 RESID 32 (Y): 2.974 ----- ----- ----- ----- 0.214 RESID 34 (E): 2.259 ----- ----- ----- ----- 0.005 RESID 35 (G): 3.706 ----- ----- ----- ----- -0.156 RESID 36 (E): -3.064 ----- ----- ----- ----- 0.065 RESID 37 (D): -5.640 ----- ----- ----- ----- -0.425 RESID 38 (K): -0.358 ----- ----- ----- ----- 0.153 RESID 39 (T): -1.086 ----- ----- ----- ----- 0.412 RESID 40 (E): -0.273 ----- ----- ----- ----- 0.018 RESID 43 (S): -1.775 ----- ----- ----- ----- -0.271 RESID 44 (C): 0.122 ----- ----- ----- ----- -0.616 RESID 46 (Q): 0.517 ----- ----- ----- ----- 0.306 RESID 49 (S): -1.644 ----- ----- ----- ----- 0.012 RESID 50 (H): 0.991 ----- ----- ----- ----- 0.024 RESID 54 (E): 1.842 ----- ----- ----- ----- 0.033 RESID 55 (K): 6.073 ----- ----- ----- ----- -0.016 RESID 58 (D): -0.437 ----- ----- ----- ----- -0.059 RESID 60 (A): 0.134 ----- ----- ----- ----- -0.148 RESID 61 (K): 0.180 ----- ----- ----- ----- -0.167 RESID 62 (T): 2.015 ----- ----- ----- ----- -0.053 RESID 63 (T): -0.568 ----- ----- ----- ----- -0.399 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 40 Average Difference: 0.005 +/- 2.452 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: 0.339 ppm Count: 40 Average Difference: -0.044 +/- 0.340 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.480 3.795 RESID 5 (T): H 9.086 9.086 8.440 0.646 RESID 7 (L): N 119.189 119.189 118.653 0.536 RESID 7 (L): H 7.737 7.737 7.654 0.083 RESID 9 (H): N 117.475 117.475 116.786 0.689 RESID 9 (H): H 8.183 8.183 7.732 0.451 RESID 10 (D): N 119.603 119.603 123.602 -3.999 RESID 10 (D): H 8.412 8.412 8.785 -0.373 RESID 12 (S): N 118.626 118.626 119.274 -0.648 RESID 12 (S): H 8.878 8.878 8.354 0.524 RESID 13 (H): N 117.163 117.163 117.216 -0.053 RESID 13 (H): H 8.637 8.637 8.228 0.409 RESID 14 (D): N 117.460 117.460 116.085 1.375 RESID 14 (D): H 7.361 7.361 7.707 -0.346 RESID 15 (R): N 124.164 124.164 125.122 -0.958 RESID 15 (R): H 9.046 9.046 8.796 0.250 RESID 16 (H): N 116.137 116.137 114.828 1.309 RESID 16 (H): H 8.584 8.584 8.614 -0.030 RESID 17 (S): N 112.589 112.589 114.979 -2.390 RESID 17 (S): H 7.574 7.574 7.732 -0.158 RESID 19 (C): N 119.807 119.807 122.395 -2.588 RESID 19 (C): H 9.009 9.009 8.262 0.747 RESID 21 (G): N 110.508 110.508 109.604 0.904 RESID 21 (G): H 7.785 7.785 8.107 -0.322 RESID 22 (D): N 119.802 119.802 118.888 0.914 RESID 22 (D): H 8.494 8.494 8.393 0.101 RESID 23 (M): N 115.406 115.406 117.420 -2.014 RESID 23 (M): H 8.261 8.261 7.665 0.596 RESID 24 (F): N 115.472 115.472 116.657 -1.185 RESID 24 (F): H 7.299 7.299 7.712 -0.413 RESID 25 (K): N 121.000 121.000 121.319 -0.319 RESID 25 (K): H 8.510 8.510 8.260 0.250 RESID 27 (V): N 115.590 115.590 116.285 -0.695 RESID 27 (V): H 9.150 9.150 9.088 0.062 RESID 28 (C): N 123.906 123.906 125.152 -1.246 RESID 28 (C): H 8.852 8.852 8.984 -0.132 RESID 30 (C): N 122.610 122.610 123.191 -0.581 RESID 30 (C): H 8.580 8.580 8.909 -0.329 RESID 31 (F): N 121.139 121.139 121.117 0.022 RESID 31 (F): H 9.150 9.150 8.338 0.812 RESID 32 (Y): N 119.937 119.937 118.381 1.556 RESID 32 (Y): H 8.702 8.702 8.648 0.054 RESID 34 (E): N 119.274 119.274 118.428 0.846 RESID 34 (E): H 8.568 8.568 8.711 -0.143 RESID 35 (G): N 109.929 109.929 106.759 3.170 RESID 35 (G): H 8.320 8.320 8.191 0.129 RESID 36 (E): N 119.500 119.500 124.228 -4.728 RESID 36 (E): H 8.214 8.214 7.895 0.319 RESID 37 (D): N 117.588 117.588 119.155 -1.567 RESID 37 (D): H 8.375 8.375 8.604 -0.229 RESID 38 (K): N 119.463 119.463 119.471 -0.008 RESID 38 (K): H 8.029 8.029 7.552 0.477 RESID 39 (T): N 114.995 114.995 114.482 0.513 RESID 39 (T): H 7.991 7.991 8.065 -0.074 RESID 40 (E): N 124.542 124.542 121.093 3.449 RESID 40 (E): H 8.428 8.428 8.436 -0.008 RESID 43 (S): N 117.719 117.719 119.040 -1.321 RESID 43 (S): H 8.926 8.926 9.118 -0.192 RESID 44 (C): N 120.932 120.932 121.076 -0.144 RESID 44 (C): H 8.020 8.020 8.709 -0.689 RESID 46 (Q): N 120.637 120.637 120.345 0.292 RESID 46 (Q): H 8.926 8.926 8.625 0.301 RESID 49 (S): N 116.435 116.435 116.158 0.277 RESID 49 (S): H 8.243 8.243 8.808 -0.565 RESID 50 (H): N 120.637 120.637 118.080 2.557 RESID 50 (H): H 8.551 8.551 7.681 0.870 RESID 54 (E): N 121.083 121.083 120.506 0.577 RESID 54 (E): H 8.560 8.560 8.798 -0.238 RESID 55 (K): N 120.503 120.503 119.526 0.977 RESID 55 (K): H 8.245 8.245 7.750 0.495 RESID 58 (D): N 124.070 124.070 127.977 -3.907 RESID 58 (D): H 8.451 8.451 8.485 -0.034 RESID 60 (A): N 124.605 124.605 125.660 -1.055 RESID 60 (A): H 8.219 8.219 8.432 -0.213 RESID 61 (K): N 120.318 120.318 122.832 -2.514 RESID 61 (K): H 8.224 8.224 8.185 0.039 RESID 62 (T): N 115.120 115.120 121.122 -6.002 RESID 62 (T): H 8.144 8.144 8.371 -0.227 RESID 63 (T): N 116.833 116.833 120.007 -3.174 RESID 63 (T): H 8.117 8.117 8.310 -0.193 N HA C CA CB H RESID 7 (L): 0.536 ----- ----- ----- ----- 0.083 RESID 9 (H): 0.689 ----- ----- ----- ----- 0.451 RESID 10 (D): -3.999 ----- ----- ----- ----- -0.373 RESID 12 (S): -0.648 ----- ----- ----- ----- 0.524 RESID 13 (H): -0.053 ----- ----- ----- ----- 0.409 RESID 14 (D): 1.375 ----- ----- ----- ----- -0.346 RESID 15 (R): -0.958 ----- ----- ----- ----- 0.250 RESID 16 (H): 1.309 ----- ----- ----- ----- -0.030 RESID 17 (S): -2.390 ----- ----- ----- ----- -0.158 RESID 19 (C): -2.588 ----- ----- ----- ----- 0.747 RESID 21 (G): 0.904 ----- ----- ----- ----- -0.322 RESID 22 (D): 0.914 ----- ----- ----- ----- 0.101 RESID 23 (M): -2.014 ----- ----- ----- ----- 0.596 RESID 24 (F): -1.185 ----- ----- ----- ----- -0.413 RESID 25 (K): -0.319 ----- ----- ----- ----- 0.250 RESID 27 (V): -0.695 ----- ----- ----- ----- 0.062 RESID 28 (C): -1.246 ----- ----- ----- ----- -0.132 RESID 30 (C): -0.581 ----- ----- ----- ----- -0.329 RESID 31 (F): 0.022 ----- ----- ----- ----- 0.812 RESID 32 (Y): 1.556 ----- ----- ----- ----- 0.054 RESID 34 (E): 0.846 ----- ----- ----- ----- -0.143 RESID 35 (G): 3.170 ----- ----- ----- ----- 0.129 RESID 36 (E): -4.728 ----- ----- ----- ----- 0.319 RESID 37 (D): -1.567 ----- ----- ----- ----- -0.229 RESID 38 (K): -0.008 ----- ----- ----- ----- 0.477 RESID 39 (T): 0.513 ----- ----- ----- ----- -0.074 RESID 40 (E): 3.449 ----- ----- ----- ----- -0.008 RESID 43 (S): -1.321 ----- ----- ----- ----- -0.192 RESID 44 (C): -0.144 ----- ----- ----- ----- -0.689 RESID 46 (Q): 0.292 ----- ----- ----- ----- 0.301 RESID 49 (S): 0.277 ----- ----- ----- ----- -0.565 RESID 50 (H): 2.557 ----- ----- ----- ----- 0.870 RESID 54 (E): 0.577 ----- ----- ----- ----- -0.238 RESID 55 (K): 0.977 ----- ----- ----- ----- 0.495 RESID 58 (D): -3.907 ----- ----- ----- ----- -0.034 RESID 60 (A): -1.055 ----- ----- ----- ----- -0.213 RESID 61 (K): -2.514 ----- ----- ----- ----- 0.039 RESID 62 (T): -6.002 ----- ----- ----- ----- -0.227 RESID 63 (T): -3.174 ----- ----- ----- ----- -0.193 DATA CS_STAT_INFO N RMS: 2.161 ppm Count: 40 Average Difference: 0.433 +/- 2.144 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: 0.388 ppm Count: 40 Average Difference: -0.068 +/- 0.387 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.000 4.275 RESID 5 (T): H 9.086 9.086 8.539 0.547 RESID 7 (L): N 119.189 119.189 118.849 0.340 RESID 7 (L): H 7.737 7.737 7.855 -0.118 RESID 9 (H): N 117.475 117.475 116.970 0.505 RESID 9 (H): H 8.183 8.183 7.673 0.510 RESID 10 (D): N 119.603 119.603 123.548 -3.945 RESID 10 (D): H 8.412 8.412 8.746 -0.334 RESID 12 (S): N 118.626 118.626 118.566 0.060 RESID 12 (S): H 8.878 8.878 7.661 1.217 RESID 13 (H): N 117.163 117.163 116.387 0.776 RESID 13 (H): H 8.637 8.637 7.760 0.877 RESID 14 (D): N 117.460 117.460 117.791 -0.331 RESID 14 (D): H 7.361 7.361 8.012 -0.651 RESID 15 (R): N 124.164 124.164 123.384 0.780 RESID 15 (R): H 9.046 9.046 8.558 0.488 RESID 16 (H): N 116.137 116.137 115.136 1.001 RESID 16 (H): H 8.584 8.584 8.235 0.349 RESID 17 (S): N 112.589 112.589 116.400 -3.811 RESID 17 (S): H 7.574 7.574 7.924 -0.350 RESID 19 (C): N 119.807 119.807 122.229 -2.422 RESID 19 (C): H 9.009 9.009 8.436 0.573 RESID 21 (G): N 110.508 110.508 106.835 3.673 RESID 21 (G): H 7.785 7.785 8.253 -0.468 RESID 22 (D): N 119.802 119.802 119.085 0.717 RESID 22 (D): H 8.494 8.494 8.458 0.036 RESID 23 (M): N 115.406 115.406 118.251 -2.845 RESID 23 (M): H 8.261 8.261 7.898 0.363 RESID 24 (F): N 115.472 115.472 116.737 -1.265 RESID 24 (F): H 7.299 7.299 7.631 -0.332 RESID 25 (K): N 121.000 121.000 120.201 0.799 RESID 25 (K): H 8.510 8.510 8.238 0.272 RESID 27 (V): N 115.590 115.590 115.289 0.301 RESID 27 (V): H 9.150 9.150 8.798 0.352 RESID 28 (C): N 123.906 123.906 124.408 -0.502 RESID 28 (C): H 8.852 8.852 8.882 -0.030 RESID 30 (C): N 122.610 122.610 123.636 -1.026 RESID 30 (C): H 8.580 8.580 8.931 -0.351 RESID 31 (F): N 121.139 121.139 121.210 -0.071 RESID 31 (F): H 9.150 9.150 8.198 0.952 RESID 32 (Y): N 119.937 119.937 117.796 2.141 RESID 32 (Y): H 8.702 8.702 8.610 0.092 RESID 34 (E): N 119.274 119.274 118.855 0.419 RESID 34 (E): H 8.568 8.568 8.676 -0.108 RESID 35 (G): N 109.929 109.929 107.515 2.414 RESID 35 (G): H 8.320 8.320 8.088 0.232 RESID 36 (E): N 119.500 119.500 122.472 -2.972 RESID 36 (E): H 8.214 8.214 8.494 -0.280 RESID 37 (D): N 117.588 117.588 124.044 -6.456 RESID 37 (D): H 8.375 8.375 8.576 -0.201 RESID 38 (K): N 119.463 119.463 119.247 0.216 RESID 38 (K): H 8.029 8.029 8.392 -0.363 RESID 39 (T): N 114.995 114.995 115.929 -0.934 RESID 39 (T): H 7.991 7.991 7.748 0.243 RESID 40 (E): N 124.542 124.542 121.066 3.476 RESID 40 (E): H 8.428 8.428 8.450 -0.022 RESID 43 (S): N 117.719 117.719 119.066 -1.347 RESID 43 (S): H 8.926 8.926 8.927 -0.001 RESID 44 (C): N 120.932 120.932 121.323 -0.391 RESID 44 (C): H 8.020 8.020 8.691 -0.671 RESID 46 (Q): N 120.637 120.637 121.355 -0.718 RESID 46 (Q): H 8.926 8.926 8.552 0.374 RESID 49 (S): N 116.435 116.435 113.629 2.806 RESID 49 (S): H 8.243 8.243 7.887 0.356 RESID 50 (H): N 120.637 120.637 118.041 2.596 RESID 50 (H): H 8.551 8.551 7.770 0.781 RESID 54 (E): N 121.083 121.083 119.063 2.020 RESID 54 (E): H 8.560 8.560 8.477 0.083 RESID 55 (K): N 120.503 120.503 120.361 0.142 RESID 55 (K): H 8.245 8.245 8.089 0.156 RESID 58 (D): N 124.070 124.070 121.745 2.325 RESID 58 (D): H 8.451 8.451 8.261 0.190 RESID 60 (A): N 124.605 124.605 128.266 -3.661 RESID 60 (A): H 8.219 8.219 8.205 0.014 RESID 61 (K): N 120.318 120.318 119.685 0.633 RESID 61 (K): H 8.224 8.224 8.219 0.005 RESID 62 (T): N 115.120 115.120 114.645 0.475 RESID 62 (T): H 8.144 8.144 8.231 -0.087 RESID 63 (T): N 116.833 116.833 114.492 2.341 RESID 63 (T): H 8.117 8.117 8.443 -0.326 N HA C CA CB H RESID 7 (L): 0.340 ----- ----- ----- ----- -0.118 RESID 9 (H): 0.505 ----- ----- ----- ----- 0.510 RESID 10 (D): -3.945 ----- ----- ----- ----- -0.334 RESID 12 (S): 0.060 ----- ----- ----- ----- 1.217 RESID 13 (H): 0.776 ----- ----- ----- ----- 0.877 RESID 14 (D): -0.331 ----- ----- ----- ----- -0.651 RESID 15 (R): 0.780 ----- ----- ----- ----- 0.488 RESID 16 (H): 1.001 ----- ----- ----- ----- 0.349 RESID 17 (S): -3.811 ----- ----- ----- ----- -0.350 RESID 19 (C): -2.422 ----- ----- ----- ----- 0.573 RESID 21 (G): 3.673 ----- ----- ----- ----- -0.468 RESID 22 (D): 0.717 ----- ----- ----- ----- 0.036 RESID 23 (M): -2.845 ----- ----- ----- ----- 0.363 RESID 24 (F): -1.265 ----- ----- ----- ----- -0.332 RESID 25 (K): 0.799 ----- ----- ----- ----- 0.272 RESID 27 (V): 0.301 ----- ----- ----- ----- 0.352 RESID 28 (C): -0.502 ----- ----- ----- ----- -0.030 RESID 30 (C): -1.026 ----- ----- ----- ----- -0.351 RESID 31 (F): -0.071 ----- ----- ----- ----- 0.952 RESID 32 (Y): 2.141 ----- ----- ----- ----- 0.092 RESID 34 (E): 0.419 ----- ----- ----- ----- -0.108 RESID 35 (G): 2.414 ----- ----- ----- ----- 0.232 RESID 36 (E): -2.972 ----- ----- ----- ----- -0.280 RESID 37 (D): -6.456 ----- ----- ----- ----- -0.201 RESID 38 (K): 0.216 ----- ----- ----- ----- -0.363 RESID 39 (T): -0.934 ----- ----- ----- ----- 0.243 RESID 40 (E): 3.476 ----- ----- ----- ----- -0.022 RESID 43 (S): -1.347 ----- ----- ----- ----- -0.001 RESID 44 (C): -0.391 ----- ----- ----- ----- -0.671 RESID 46 (Q): -0.718 ----- ----- ----- ----- 0.374 RESID 49 (S): 2.806 ----- ----- ----- ----- 0.356 RESID 50 (H): 2.596 ----- ----- ----- ----- 0.781 RESID 54 (E): 2.020 ----- ----- ----- ----- 0.083 RESID 55 (K): 0.142 ----- ----- ----- ----- 0.156 RESID 58 (D): 2.325 ----- ----- ----- ----- 0.190 RESID 60 (A): -3.661 ----- ----- ----- ----- 0.014 RESID 61 (K): 0.633 ----- ----- ----- ----- 0.005 RESID 62 (T): 0.475 ----- ----- ----- ----- -0.087 RESID 63 (T): 2.341 ----- ----- ----- ----- -0.326 DATA CS_STAT_INFO N RMS: 2.252 ppm Count: 40 Average Difference: -0.063 +/- 2.280 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: 0.440 ppm Count: 40 Average Difference: -0.109 +/- 0.432 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.602 3.673 RESID 5 (T): H 9.086 9.086 8.543 0.543 RESID 7 (L): N 119.189 119.189 118.798 0.391 RESID 7 (L): H 7.737 7.737 7.747 -0.010 RESID 9 (H): N 117.475 117.475 117.015 0.460 RESID 9 (H): H 8.183 8.183 7.640 0.543 RESID 10 (D): N 119.603 119.603 122.205 -2.602 RESID 10 (D): H 8.412 8.412 8.667 -0.255 RESID 12 (S): N 118.626 118.626 118.510 0.116 RESID 12 (S): H 8.878 8.878 8.115 0.763 RESID 13 (H): N 117.163 117.163 117.254 -0.091 RESID 13 (H): H 8.637 8.637 7.921 0.716 RESID 14 (D): N 117.460 117.460 117.836 -0.376 RESID 14 (D): H 7.361 7.361 7.735 -0.374 RESID 15 (R): N 124.164 124.164 123.374 0.790 RESID 15 (R): H 9.046 9.046 8.698 0.348 RESID 16 (H): N 116.137 116.137 113.709 2.428 RESID 16 (H): H 8.584 8.584 8.404 0.180 RESID 17 (S): N 112.589 112.589 116.172 -3.583 RESID 17 (S): H 7.574 7.574 7.841 -0.267 RESID 19 (C): N 119.807 119.807 123.760 -3.953 RESID 19 (C): H 9.009 9.009 8.463 0.546 RESID 21 (G): N 110.508 110.508 108.905 1.603 RESID 21 (G): H 7.785 7.785 8.005 -0.220 RESID 22 (D): N 119.802 119.802 118.874 0.928 RESID 22 (D): H 8.494 8.494 8.030 0.464 RESID 23 (M): N 115.406 115.406 118.046 -2.640 RESID 23 (M): H 8.261 8.261 7.814 0.447 RESID 24 (F): N 115.472 115.472 118.404 -2.932 RESID 24 (F): H 7.299 7.299 7.547 -0.248 RESID 25 (K): N 121.000 121.000 121.338 -0.338 RESID 25 (K): H 8.510 8.510 8.366 0.144 RESID 27 (V): N 115.590 115.590 116.673 -1.083 RESID 27 (V): H 9.150 9.150 8.866 0.284 RESID 28 (C): N 123.906 123.906 126.005 -2.099 RESID 28 (C): H 8.852 8.852 9.027 -0.175 RESID 30 (C): N 122.610 122.610 124.157 -1.547 RESID 30 (C): H 8.580 8.580 8.886 -0.306 RESID 31 (F): N 121.139 121.139 123.640 -2.501 RESID 31 (F): H 9.150 9.150 8.779 0.371 RESID 32 (Y): N 119.937 119.937 118.212 1.725 RESID 32 (Y): H 8.702 8.702 8.647 0.055 RESID 34 (E): N 119.274 119.274 117.240 2.034 RESID 34 (E): H 8.568 8.568 8.771 -0.203 RESID 35 (G): N 109.929 109.929 106.264 3.665 RESID 35 (G): H 8.320 8.320 7.793 0.527 RESID 36 (E): N 119.500 119.500 125.014 -5.514 RESID 36 (E): H 8.214 8.214 8.674 -0.460 RESID 37 (D): N 117.588 117.588 124.718 -7.130 RESID 37 (D): H 8.375 8.375 8.493 -0.118 RESID 38 (K): N 119.463 119.463 120.453 -0.990 RESID 38 (K): H 8.029 8.029 8.685 -0.656 RESID 39 (T): N 114.995 114.995 112.584 2.411 RESID 39 (T): H 7.991 7.991 7.704 0.287 RESID 40 (E): N 124.542 124.542 121.609 2.933 RESID 40 (E): H 8.428 8.428 8.398 0.030 RESID 43 (S): N 117.719 117.719 119.620 -1.901 RESID 43 (S): H 8.926 8.926 9.133 -0.207 RESID 44 (C): N 120.932 120.932 121.279 -0.347 RESID 44 (C): H 8.020 8.020 8.670 -0.650 RESID 46 (Q): N 120.637 120.637 120.285 0.352 RESID 46 (Q): H 8.926 8.926 8.596 0.330 RESID 49 (S): N 116.435 116.435 117.418 -0.983 RESID 49 (S): H 8.243 8.243 8.351 -0.108 RESID 50 (H): N 120.637 120.637 119.146 1.491 RESID 50 (H): H 8.551 8.551 8.520 0.031 RESID 54 (E): N 121.083 121.083 119.771 1.312 RESID 54 (E): H 8.560 8.560 8.515 0.045 RESID 55 (K): N 120.503 120.503 122.556 -2.053 RESID 55 (K): H 8.245 8.245 8.368 -0.123 RESID 58 (D): N 124.070 124.070 120.126 3.944 RESID 58 (D): H 8.451 8.451 7.952 0.499 RESID 60 (A): N 124.605 124.605 124.118 0.487 RESID 60 (A): H 8.219 8.219 7.985 0.234 RESID 61 (K): N 120.318 120.318 119.023 1.295 RESID 61 (K): H 8.224 8.224 8.370 -0.146 RESID 62 (T): N 115.120 115.120 115.209 -0.089 RESID 62 (T): H 8.144 8.144 8.276 -0.132 RESID 63 (T): N 116.833 116.833 117.737 -0.904 RESID 63 (T): H 8.117 8.117 7.938 0.179 N HA C CA CB H RESID 7 (L): 0.391 ----- ----- ----- ----- -0.010 RESID 9 (H): 0.460 ----- ----- ----- ----- 0.543 RESID 10 (D): -2.602 ----- ----- ----- ----- -0.255 RESID 12 (S): 0.116 ----- ----- ----- ----- 0.763 RESID 13 (H): -0.091 ----- ----- ----- ----- 0.716 RESID 14 (D): -0.376 ----- ----- ----- ----- -0.374 RESID 15 (R): 0.790 ----- ----- ----- ----- 0.348 RESID 16 (H): 2.428 ----- ----- ----- ----- 0.180 RESID 17 (S): -3.583 ----- ----- ----- ----- -0.267 RESID 19 (C): -3.953 ----- ----- ----- ----- 0.546 RESID 21 (G): 1.603 ----- ----- ----- ----- -0.220 RESID 22 (D): 0.928 ----- ----- ----- ----- 0.464 RESID 23 (M): -2.640 ----- ----- ----- ----- 0.447 RESID 24 (F): -2.932 ----- ----- ----- ----- -0.248 RESID 25 (K): -0.338 ----- ----- ----- ----- 0.144 RESID 27 (V): -1.083 ----- ----- ----- ----- 0.284 RESID 28 (C): -2.099 ----- ----- ----- ----- -0.175 RESID 30 (C): -1.547 ----- ----- ----- ----- -0.306 RESID 31 (F): -2.501 ----- ----- ----- ----- 0.371 RESID 32 (Y): 1.725 ----- ----- ----- ----- 0.055 RESID 34 (E): 2.034 ----- ----- ----- ----- -0.203 RESID 35 (G): 3.665 ----- ----- ----- ----- 0.527 RESID 36 (E): -5.514 ----- ----- ----- ----- -0.460 RESID 37 (D): -7.130 ----- ----- ----- ----- -0.118 RESID 38 (K): -0.990 ----- ----- ----- ----- -0.656 RESID 39 (T): 2.411 ----- ----- ----- ----- 0.287 RESID 40 (E): 2.933 ----- ----- ----- ----- 0.030 RESID 43 (S): -1.901 ----- ----- ----- ----- -0.207 RESID 44 (C): -0.347 ----- ----- ----- ----- -0.650 RESID 46 (Q): 0.352 ----- ----- ----- ----- 0.330 RESID 49 (S): -0.983 ----- ----- ----- ----- -0.108 RESID 50 (H): 1.491 ----- ----- ----- ----- 0.031 RESID 54 (E): 1.312 ----- ----- ----- ----- 0.045 RESID 55 (K): -2.053 ----- ----- ----- ----- -0.123 RESID 58 (D): 3.944 ----- ----- ----- ----- 0.499 RESID 60 (A): 0.487 ----- ----- ----- ----- 0.234 RESID 61 (K): 1.295 ----- ----- ----- ----- -0.146 RESID 62 (T): -0.089 ----- ----- ----- ----- -0.132 RESID 63 (T): -0.904 ----- ----- ----- ----- 0.179 DATA CS_STAT_INFO N RMS: 2.437 ppm Count: 40 Average Difference: 0.290 +/- 2.451 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: 0.365 ppm Count: 40 Average Difference: -0.073 +/- 0.363 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.383 3.892 RESID 5 (T): H 9.086 9.086 8.477 0.609 RESID 7 (L): N 119.189 119.189 119.502 -0.313 RESID 7 (L): H 7.737 7.737 7.867 -0.130 RESID 9 (H): N 117.475 117.475 117.146 0.329 RESID 9 (H): H 8.183 8.183 7.588 0.595 RESID 10 (D): N 119.603 119.603 123.438 -3.835 RESID 10 (D): H 8.412 8.412 8.741 -0.329 RESID 12 (S): N 118.626 118.626 118.424 0.202 RESID 12 (S): H 8.878 8.878 8.353 0.525 RESID 13 (H): N 117.163 117.163 117.183 -0.020 RESID 13 (H): H 8.637 8.637 7.934 0.703 RESID 14 (D): N 117.460 117.460 116.500 0.960 RESID 14 (D): H 7.361 7.361 7.585 -0.224 RESID 15 (R): N 124.164 124.164 122.950 1.214 RESID 15 (R): H 9.046 9.046 8.598 0.448 RESID 16 (H): N 116.137 116.137 109.175 6.962 RESID 16 (H): H 8.584 8.584 7.655 0.929 RESID 17 (S): N 112.589 112.589 115.945 -3.356 RESID 17 (S): H 7.574 7.574 7.498 0.076 RESID 19 (C): N 119.807 119.807 123.950 -4.143 RESID 19 (C): H 9.009 9.009 8.367 0.642 RESID 21 (G): N 110.508 110.508 111.691 -1.183 RESID 21 (G): H 7.785 7.785 8.139 -0.354 RESID 22 (D): N 119.802 119.802 117.932 1.870 RESID 22 (D): H 8.494 8.494 8.294 0.200 RESID 23 (M): N 115.406 115.406 118.139 -2.733 RESID 23 (M): H 8.261 8.261 7.905 0.356 RESID 24 (F): N 115.472 115.472 119.995 -4.523 RESID 24 (F): H 7.299 7.299 7.858 -0.559 RESID 25 (K): N 121.000 121.000 121.588 -0.588 RESID 25 (K): H 8.510 8.510 7.351 1.159 RESID 27 (V): N 115.590 115.590 115.965 -0.375 RESID 27 (V): H 9.150 9.150 8.828 0.322 RESID 28 (C): N 123.906 123.906 126.488 -2.582 RESID 28 (C): H 8.852 8.852 9.028 -0.176 RESID 30 (C): N 122.610 122.610 121.144 1.466 RESID 30 (C): H 8.580 8.580 8.775 -0.195 RESID 31 (F): N 121.139 121.139 120.812 0.327 RESID 31 (F): H 9.150 9.150 8.181 0.969 RESID 32 (Y): N 119.937 119.937 117.967 1.970 RESID 32 (Y): H 8.702 8.702 8.675 0.027 RESID 34 (E): N 119.274 119.274 117.068 2.206 RESID 34 (E): H 8.568 8.568 8.678 -0.110 RESID 35 (G): N 109.929 109.929 107.635 2.294 RESID 35 (G): H 8.320 8.320 8.085 0.235 RESID 36 (E): N 119.500 119.500 124.299 -4.799 RESID 36 (E): H 8.214 8.214 8.432 -0.218 RESID 37 (D): N 117.588 117.588 123.747 -6.159 RESID 37 (D): H 8.375 8.375 8.381 -0.006 RESID 38 (K): N 119.463 119.463 118.313 1.150 RESID 38 (K): H 8.029 8.029 8.437 -0.408 RESID 39 (T): N 114.995 114.995 112.464 2.531 RESID 39 (T): H 7.991 7.991 7.696 0.295 RESID 40 (E): N 124.542 124.542 121.707 2.835 RESID 40 (E): H 8.428 8.428 8.465 -0.037 RESID 43 (S): N 117.719 117.719 119.402 -1.683 RESID 43 (S): H 8.926 8.926 8.977 -0.051 RESID 44 (C): N 120.932 120.932 121.057 -0.125 RESID 44 (C): H 8.020 8.020 8.688 -0.668 RESID 46 (Q): N 120.637 120.637 121.014 -0.377 RESID 46 (Q): H 8.926 8.926 8.534 0.392 RESID 49 (S): N 116.435 116.435 115.363 1.072 RESID 49 (S): H 8.243 8.243 8.373 -0.130 RESID 50 (H): N 120.637 120.637 119.821 0.816 RESID 50 (H): H 8.551 8.551 8.662 -0.111 RESID 54 (E): N 121.083 121.083 119.942 1.141 RESID 54 (E): H 8.560 8.560 8.515 0.045 RESID 55 (K): N 120.503 120.503 124.333 -3.830 RESID 55 (K): H 8.245 8.245 7.986 0.259 RESID 58 (D): N 124.070 124.070 127.544 -3.474 RESID 58 (D): H 8.451 8.451 8.474 -0.023 RESID 60 (A): N 124.605 124.605 119.615 4.990 RESID 60 (A): H 8.219 8.219 7.882 0.337 RESID 61 (K): N 120.318 120.318 122.703 -2.385 RESID 61 (K): H 8.224 8.224 8.475 -0.251 RESID 62 (T): N 115.120 115.120 121.885 -6.765 RESID 62 (T): H 8.144 8.144 8.112 0.032 RESID 63 (T): N 116.833 116.833 114.631 2.202 RESID 63 (T): H 8.117 8.117 8.579 -0.462 N HA C CA CB H RESID 7 (L): -0.313 ----- ----- ----- ----- -0.130 RESID 9 (H): 0.329 ----- ----- ----- ----- 0.595 RESID 10 (D): -3.835 ----- ----- ----- ----- -0.329 RESID 12 (S): 0.202 ----- ----- ----- ----- 0.525 RESID 13 (H): -0.020 ----- ----- ----- ----- 0.703 RESID 14 (D): 0.960 ----- ----- ----- ----- -0.224 RESID 15 (R): 1.214 ----- ----- ----- ----- 0.448 RESID 16 (H): 6.962 ----- ----- ----- ----- 0.929 RESID 17 (S): -3.356 ----- ----- ----- ----- 0.076 RESID 19 (C): -4.143 ----- ----- ----- ----- 0.642 RESID 21 (G): -1.183 ----- ----- ----- ----- -0.354 RESID 22 (D): 1.870 ----- ----- ----- ----- 0.200 RESID 23 (M): -2.733 ----- ----- ----- ----- 0.356 RESID 24 (F): -4.523 ----- ----- ----- ----- -0.559 RESID 25 (K): -0.588 ----- ----- ----- ----- 1.159 RESID 27 (V): -0.375 ----- ----- ----- ----- 0.322 RESID 28 (C): -2.582 ----- ----- ----- ----- -0.176 RESID 30 (C): 1.466 ----- ----- ----- ----- -0.195 RESID 31 (F): 0.327 ----- ----- ----- ----- 0.969 RESID 32 (Y): 1.970 ----- ----- ----- ----- 0.027 RESID 34 (E): 2.206 ----- ----- ----- ----- -0.110 RESID 35 (G): 2.294 ----- ----- ----- ----- 0.235 RESID 36 (E): -4.799 ----- ----- ----- ----- -0.218 RESID 37 (D): -6.159 ----- ----- ----- ----- -0.006 RESID 38 (K): 1.150 ----- ----- ----- ----- -0.408 RESID 39 (T): 2.531 ----- ----- ----- ----- 0.295 RESID 40 (E): 2.835 ----- ----- ----- ----- -0.037 RESID 43 (S): -1.683 ----- ----- ----- ----- -0.051 RESID 44 (C): -0.125 ----- ----- ----- ----- -0.668 RESID 46 (Q): -0.377 ----- ----- ----- ----- 0.392 RESID 49 (S): 1.072 ----- ----- ----- ----- -0.130 RESID 50 (H): 0.816 ----- ----- ----- ----- -0.111 RESID 54 (E): 1.141 ----- ----- ----- ----- 0.045 RESID 55 (K): -3.830 ----- ----- ----- ----- 0.259 RESID 58 (D): -3.474 ----- ----- ----- ----- -0.023 RESID 60 (A): 4.990 ----- ----- ----- ----- 0.337 RESID 61 (K): -2.385 ----- ----- ----- ----- -0.251 RESID 62 (T): -6.765 ----- ----- ----- ----- 0.032 RESID 63 (T): 2.202 ----- ----- ----- ----- -0.462 DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 40 Average Difference: 0.320 +/- 3.006 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: 0.438 ppm Count: 40 Average Difference: -0.118 +/- 0.427 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.240 4.035 RESID 5 (T): H 9.086 9.086 8.542 0.544 RESID 7 (L): N 119.189 119.189 119.445 -0.256 RESID 7 (L): H 7.737 7.737 7.733 0.004 RESID 9 (H): N 117.475 117.475 117.174 0.301 RESID 9 (H): H 8.183 8.183 7.776 0.407 RESID 10 (D): N 119.603 119.603 122.372 -2.769 RESID 10 (D): H 8.412 8.412 8.746 -0.334 RESID 12 (S): N 118.626 118.626 118.018 0.608 RESID 12 (S): H 8.878 8.878 8.253 0.625 RESID 13 (H): N 117.163 117.163 117.614 -0.451 RESID 13 (H): H 8.637 8.637 8.550 0.087 RESID 14 (D): N 117.460 117.460 115.108 2.352 RESID 14 (D): H 7.361 7.361 7.400 -0.039 RESID 15 (R): N 124.164 124.164 121.884 2.280 RESID 15 (R): H 9.046 9.046 8.798 0.248 RESID 16 (H): N 116.137 116.137 116.304 -0.167 RESID 16 (H): H 8.584 8.584 8.198 0.386 RESID 17 (S): N 112.589 112.589 115.009 -2.420 RESID 17 (S): H 7.574 7.574 7.838 -0.264 RESID 19 (C): N 119.807 119.807 122.692 -2.885 RESID 19 (C): H 9.009 9.009 8.355 0.654 RESID 21 (G): N 110.508 110.508 107.537 2.971 RESID 21 (G): H 7.785 7.785 8.073 -0.288 RESID 22 (D): N 119.802 119.802 118.655 1.147 RESID 22 (D): H 8.494 8.494 8.368 0.126 RESID 23 (M): N 115.406 115.406 117.408 -2.002 RESID 23 (M): H 8.261 8.261 7.663 0.598 RESID 24 (F): N 115.472 115.472 118.342 -2.870 RESID 24 (F): H 7.299 7.299 7.728 -0.429 RESID 25 (K): N 121.000 121.000 121.193 -0.193 RESID 25 (K): H 8.510 8.510 8.376 0.134 RESID 27 (V): N 115.590 115.590 117.830 -2.240 RESID 27 (V): H 9.150 9.150 8.906 0.244 RESID 28 (C): N 123.906 123.906 125.632 -1.726 RESID 28 (C): H 8.852 8.852 8.970 -0.118 RESID 30 (C): N 122.610 122.610 121.545 1.065 RESID 30 (C): H 8.580 8.580 8.762 -0.182 RESID 31 (F): N 121.139 121.139 119.283 1.856 RESID 31 (F): H 9.150 9.150 8.330 0.820 RESID 32 (Y): N 119.937 119.937 118.671 1.266 RESID 32 (Y): H 8.702 8.702 8.640 0.062 RESID 34 (E): N 119.274 119.274 118.362 0.912 RESID 34 (E): H 8.568 8.568 8.830 -0.262 RESID 35 (G): N 109.929 109.929 105.617 4.312 RESID 35 (G): H 8.320 8.320 8.104 0.216 RESID 36 (E): N 119.500 119.500 118.940 0.560 RESID 36 (E): H 8.214 8.214 8.619 -0.405 RESID 37 (D): N 117.588 117.588 117.686 -0.098 RESID 37 (D): H 8.375 8.375 8.280 0.095 RESID 38 (K): N 119.463 119.463 118.812 0.651 RESID 38 (K): H 8.029 8.029 7.898 0.131 RESID 39 (T): N 114.995 114.995 112.471 2.524 RESID 39 (T): H 7.991 7.991 8.019 -0.028 RESID 40 (E): N 124.542 124.542 120.081 4.461 RESID 40 (E): H 8.428 8.428 8.408 0.020 RESID 43 (S): N 117.719 117.719 118.746 -1.027 RESID 43 (S): H 8.926 8.926 9.229 -0.303 RESID 44 (C): N 120.932 120.932 121.015 -0.083 RESID 44 (C): H 8.020 8.020 8.644 -0.624 RESID 46 (Q): N 120.637 120.637 120.031 0.606 RESID 46 (Q): H 8.926 8.926 8.559 0.367 RESID 49 (S): N 116.435 116.435 120.394 -3.959 RESID 49 (S): H 8.243 8.243 8.465 -0.222 RESID 50 (H): N 120.637 120.637 122.941 -2.304 RESID 50 (H): H 8.551 8.551 8.367 0.184 RESID 54 (E): N 121.083 121.083 119.359 1.724 RESID 54 (E): H 8.560 8.560 8.440 0.120 RESID 55 (K): N 120.503 120.503 122.193 -1.690 RESID 55 (K): H 8.245 8.245 8.034 0.211 RESID 58 (D): N 124.070 124.070 118.173 5.897 RESID 58 (D): H 8.451 8.451 8.674 -0.223 RESID 60 (A): N 124.605 124.605 123.113 1.492 RESID 60 (A): H 8.219 8.219 8.402 -0.183 RESID 61 (K): N 120.318 120.318 117.874 2.444 RESID 61 (K): H 8.224 8.224 8.162 0.062 RESID 62 (T): N 115.120 115.120 113.346 1.774 RESID 62 (T): H 8.144 8.144 8.036 0.108 RESID 63 (T): N 116.833 116.833 117.460 -0.627 RESID 63 (T): H 8.117 8.117 8.621 -0.504 N HA C CA CB H RESID 7 (L): -0.256 ----- ----- ----- ----- 0.004 RESID 9 (H): 0.301 ----- ----- ----- ----- 0.407 RESID 10 (D): -2.769 ----- ----- ----- ----- -0.334 RESID 12 (S): 0.608 ----- ----- ----- ----- 0.625 RESID 13 (H): -0.451 ----- ----- ----- ----- 0.087 RESID 14 (D): 2.352 ----- ----- ----- ----- -0.039 RESID 15 (R): 2.280 ----- ----- ----- ----- 0.248 RESID 16 (H): -0.167 ----- ----- ----- ----- 0.386 RESID 17 (S): -2.420 ----- ----- ----- ----- -0.264 RESID 19 (C): -2.885 ----- ----- ----- ----- 0.654 RESID 21 (G): 2.971 ----- ----- ----- ----- -0.288 RESID 22 (D): 1.147 ----- ----- ----- ----- 0.126 RESID 23 (M): -2.002 ----- ----- ----- ----- 0.598 RESID 24 (F): -2.870 ----- ----- ----- ----- -0.429 RESID 25 (K): -0.193 ----- ----- ----- ----- 0.134 RESID 27 (V): -2.240 ----- ----- ----- ----- 0.244 RESID 28 (C): -1.726 ----- ----- ----- ----- -0.118 RESID 30 (C): 1.065 ----- ----- ----- ----- -0.182 RESID 31 (F): 1.856 ----- ----- ----- ----- 0.820 RESID 32 (Y): 1.266 ----- ----- ----- ----- 0.062 RESID 34 (E): 0.912 ----- ----- ----- ----- -0.262 RESID 35 (G): 4.312 ----- ----- ----- ----- 0.216 RESID 36 (E): 0.560 ----- ----- ----- ----- -0.405 RESID 37 (D): -0.098 ----- ----- ----- ----- 0.095 RESID 38 (K): 0.651 ----- ----- ----- ----- 0.131 RESID 39 (T): 2.524 ----- ----- ----- ----- -0.028 RESID 40 (E): 4.461 ----- ----- ----- ----- 0.020 RESID 43 (S): -1.027 ----- ----- ----- ----- -0.303 RESID 44 (C): -0.083 ----- ----- ----- ----- -0.624 RESID 46 (Q): 0.606 ----- ----- ----- ----- 0.367 RESID 49 (S): -3.959 ----- ----- ----- ----- -0.222 RESID 50 (H): -2.304 ----- ----- ----- ----- 0.184 RESID 54 (E): 1.724 ----- ----- ----- ----- 0.120 RESID 55 (K): -1.690 ----- ----- ----- ----- 0.211 RESID 58 (D): 5.897 ----- ----- ----- ----- -0.223 RESID 60 (A): 1.492 ----- ----- ----- ----- -0.183 RESID 61 (K): 2.444 ----- ----- ----- ----- 0.062 RESID 62 (T): 1.774 ----- ----- ----- ----- 0.108 RESID 63 (T): -0.627 ----- ----- ----- ----- -0.504 DATA CS_STAT_INFO N RMS: 2.277 ppm Count: 40 Average Difference: -0.437 +/- 2.263 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: 0.337 ppm Count: 40 Average Difference: -0.051 +/- 0.337 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.248 4.027 RESID 5 (T): H 9.086 9.086 8.470 0.616 RESID 7 (L): N 119.189 119.189 118.671 0.518 RESID 7 (L): H 7.737 7.737 7.493 0.244 RESID 9 (H): N 117.475 117.475 117.077 0.398 RESID 9 (H): H 8.183 8.183 7.607 0.576 RESID 10 (D): N 119.603 119.603 123.770 -4.167 RESID 10 (D): H 8.412 8.412 8.729 -0.317 RESID 12 (S): N 118.626 118.626 119.252 -0.626 RESID 12 (S): H 8.878 8.878 8.433 0.445 RESID 13 (H): N 117.163 117.163 118.601 -1.438 RESID 13 (H): H 8.637 8.637 8.215 0.422 RESID 14 (D): N 117.460 117.460 115.932 1.528 RESID 14 (D): H 7.361 7.361 7.608 -0.247 RESID 15 (R): N 124.164 124.164 125.952 -1.788 RESID 15 (R): H 9.046 9.046 8.844 0.202 RESID 16 (H): N 116.137 116.137 116.792 -0.655 RESID 16 (H): H 8.584 8.584 8.276 0.308 RESID 17 (S): N 112.589 112.589 114.977 -2.388 RESID 17 (S): H 7.574 7.574 7.998 -0.424 RESID 19 (C): N 119.807 119.807 126.164 -6.357 RESID 19 (C): H 9.009 9.009 8.531 0.478 RESID 21 (G): N 110.508 110.508 108.948 1.560 RESID 21 (G): H 7.785 7.785 8.003 -0.218 RESID 22 (D): N 119.802 119.802 119.784 0.018 RESID 22 (D): H 8.494 8.494 8.482 0.012 RESID 23 (M): N 115.406 115.406 116.395 -0.989 RESID 23 (M): H 8.261 8.261 8.124 0.137 RESID 24 (F): N 115.472 115.472 119.199 -3.727 RESID 24 (F): H 7.299 7.299 7.723 -0.424 RESID 25 (K): N 121.000 121.000 122.044 -1.044 RESID 25 (K): H 8.510 8.510 7.783 0.727 RESID 27 (V): N 115.590 115.590 117.304 -1.714 RESID 27 (V): H 9.150 9.150 8.965 0.185 RESID 28 (C): N 123.906 123.906 127.243 -3.337 RESID 28 (C): H 8.852 8.852 9.193 -0.341 RESID 30 (C): N 122.610 122.610 121.983 0.627 RESID 30 (C): H 8.580 8.580 8.741 -0.161 RESID 31 (F): N 121.139 121.139 121.222 -0.083 RESID 31 (F): H 9.150 9.150 8.564 0.586 RESID 32 (Y): N 119.937 119.937 118.580 1.357 RESID 32 (Y): H 8.702 8.702 8.685 0.017 RESID 34 (E): N 119.274 119.274 117.280 1.994 RESID 34 (E): H 8.568 8.568 8.559 0.009 RESID 35 (G): N 109.929 109.929 107.292 2.637 RESID 35 (G): H 8.320 8.320 8.248 0.072 RESID 36 (E): N 119.500 119.500 123.967 -4.467 RESID 36 (E): H 8.214 8.214 8.436 -0.222 RESID 37 (D): N 117.588 117.588 123.857 -6.269 RESID 37 (D): H 8.375 8.375 8.752 -0.377 RESID 38 (K): N 119.463 119.463 119.950 -0.487 RESID 38 (K): H 8.029 8.029 8.112 -0.083 RESID 39 (T): N 114.995 114.995 115.190 -0.195 RESID 39 (T): H 7.991 7.991 7.567 0.424 RESID 40 (E): N 124.542 124.542 122.778 1.764 RESID 40 (E): H 8.428 8.428 8.417 0.011 RESID 43 (S): N 117.719 117.719 119.436 -1.717 RESID 43 (S): H 8.926 8.926 9.170 -0.244 RESID 44 (C): N 120.932 120.932 121.661 -0.729 RESID 44 (C): H 8.020 8.020 8.691 -0.671 RESID 46 (Q): N 120.637 120.637 119.563 1.074 RESID 46 (Q): H 8.926 8.926 8.534 0.392 RESID 49 (S): N 116.435 116.435 115.315 1.120 RESID 49 (S): H 8.243 8.243 8.402 -0.159 RESID 50 (H): N 120.637 120.637 121.613 -0.976 RESID 50 (H): H 8.551 8.551 8.764 -0.213 RESID 54 (E): N 121.083 121.083 123.345 -2.262 RESID 54 (E): H 8.560 8.560 8.928 -0.368 RESID 55 (K): N 120.503 120.503 121.065 -0.562 RESID 55 (K): H 8.245 8.245 7.851 0.394 RESID 58 (D): N 124.070 124.070 126.297 -2.227 RESID 58 (D): H 8.451 8.451 8.461 -0.010 RESID 60 (A): N 124.605 124.605 126.269 -1.664 RESID 60 (A): H 8.219 8.219 8.550 -0.331 RESID 61 (K): N 120.318 120.318 124.774 -4.456 RESID 61 (K): H 8.224 8.224 8.490 -0.266 RESID 62 (T): N 115.120 115.120 117.779 -2.659 RESID 62 (T): H 8.144 8.144 8.348 -0.204 RESID 63 (T): N 116.833 116.833 116.986 -0.153 RESID 63 (T): H 8.117 8.117 8.348 -0.231 N HA C CA CB H RESID 7 (L): 0.518 ----- ----- ----- ----- 0.244 RESID 9 (H): 0.398 ----- ----- ----- ----- 0.576 RESID 10 (D): -4.167 ----- ----- ----- ----- -0.317 RESID 12 (S): -0.626 ----- ----- ----- ----- 0.445 RESID 13 (H): -1.438 ----- ----- ----- ----- 0.422 RESID 14 (D): 1.528 ----- ----- ----- ----- -0.247 RESID 15 (R): -1.788 ----- ----- ----- ----- 0.202 RESID 16 (H): -0.655 ----- ----- ----- ----- 0.308 RESID 17 (S): -2.388 ----- ----- ----- ----- -0.424 RESID 19 (C): -6.357 ----- ----- ----- ----- 0.478 RESID 21 (G): 1.560 ----- ----- ----- ----- -0.218 RESID 22 (D): 0.018 ----- ----- ----- ----- 0.012 RESID 23 (M): -0.989 ----- ----- ----- ----- 0.137 RESID 24 (F): -3.727 ----- ----- ----- ----- -0.424 RESID 25 (K): -1.044 ----- ----- ----- ----- 0.727 RESID 27 (V): -1.714 ----- ----- ----- ----- 0.185 RESID 28 (C): -3.337 ----- ----- ----- ----- -0.341 RESID 30 (C): 0.627 ----- ----- ----- ----- -0.161 RESID 31 (F): -0.083 ----- ----- ----- ----- 0.586 RESID 32 (Y): 1.357 ----- ----- ----- ----- 0.017 RESID 34 (E): 1.994 ----- ----- ----- ----- 0.009 RESID 35 (G): 2.637 ----- ----- ----- ----- 0.072 RESID 36 (E): -4.467 ----- ----- ----- ----- -0.222 RESID 37 (D): -6.269 ----- ----- ----- ----- -0.377 RESID 38 (K): -0.487 ----- ----- ----- ----- -0.083 RESID 39 (T): -0.195 ----- ----- ----- ----- 0.424 RESID 40 (E): 1.764 ----- ----- ----- ----- 0.011 RESID 43 (S): -1.717 ----- ----- ----- ----- -0.244 RESID 44 (C): -0.729 ----- ----- ----- ----- -0.671 RESID 46 (Q): 1.074 ----- ----- ----- ----- 0.392 RESID 49 (S): 1.120 ----- ----- ----- ----- -0.159 RESID 50 (H): -0.976 ----- ----- ----- ----- -0.213 RESID 54 (E): -2.262 ----- ----- ----- ----- -0.368 RESID 55 (K): -0.562 ----- ----- ----- ----- 0.394 RESID 58 (D): -2.227 ----- ----- ----- ----- -0.010 RESID 60 (A): -1.664 ----- ----- ----- ----- -0.331 RESID 61 (K): -4.456 ----- ----- ----- ----- -0.266 RESID 62 (T): -2.659 ----- ----- ----- ----- -0.204 RESID 63 (T): -0.153 ----- ----- ----- ----- -0.231 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 40 Average Difference: 0.963 +/- 2.302 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: 0.347 ppm Count: 40 Average Difference: -0.019 +/- 0.351 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.065 4.210 RESID 5 (T): H 9.086 9.086 8.399 0.687 RESID 7 (L): N 119.189 119.189 119.525 -0.336 RESID 7 (L): H 7.737 7.737 7.755 -0.018 RESID 9 (H): N 117.475 117.475 116.938 0.537 RESID 9 (H): H 8.183 8.183 7.700 0.483 RESID 10 (D): N 119.603 119.603 123.574 -3.971 RESID 10 (D): H 8.412 8.412 8.755 -0.343 RESID 12 (S): N 118.626 118.626 117.271 1.355 RESID 12 (S): H 8.878 8.878 8.462 0.416 RESID 13 (H): N 117.163 117.163 118.587 -1.424 RESID 13 (H): H 8.637 8.637 8.388 0.249 RESID 14 (D): N 117.460 117.460 116.990 0.470 RESID 14 (D): H 7.361 7.361 8.152 -0.791 RESID 15 (R): N 124.164 124.164 124.351 -0.187 RESID 15 (R): H 9.046 9.046 8.717 0.329 RESID 16 (H): N 116.137 116.137 117.127 -0.990 RESID 16 (H): H 8.584 8.584 8.573 0.011 RESID 17 (S): N 112.589 112.589 114.248 -1.659 RESID 17 (S): H 7.574 7.574 7.860 -0.286 RESID 19 (C): N 119.807 119.807 123.040 -3.233 RESID 19 (C): H 9.009 9.009 8.392 0.617 RESID 21 (G): N 110.508 110.508 112.458 -1.950 RESID 21 (G): H 7.785 7.785 7.966 -0.181 RESID 22 (D): N 119.802 119.802 118.183 1.619 RESID 22 (D): H 8.494 8.494 8.013 0.481 RESID 23 (M): N 115.406 115.406 117.436 -2.030 RESID 23 (M): H 8.261 8.261 7.332 0.929 RESID 24 (F): N 115.472 115.472 118.069 -2.597 RESID 24 (F): H 7.299 7.299 6.754 0.545 RESID 25 (K): N 121.000 121.000 122.903 -1.903 RESID 25 (K): H 8.510 8.510 8.530 -0.020 RESID 27 (V): N 115.590 115.590 115.996 -0.406 RESID 27 (V): H 9.150 9.150 8.548 0.602 RESID 28 (C): N 123.906 123.906 122.446 1.460 RESID 28 (C): H 8.852 8.852 8.815 0.037 RESID 30 (C): N 122.610 122.610 122.299 0.311 RESID 30 (C): H 8.580 8.580 8.845 -0.265 RESID 31 (F): N 121.139 121.139 119.984 1.155 RESID 31 (F): H 9.150 9.150 8.186 0.964 RESID 32 (Y): N 119.937 119.937 118.734 1.203 RESID 32 (Y): H 8.702 8.702 8.623 0.079 RESID 34 (E): N 119.274 119.274 118.651 0.623 RESID 34 (E): H 8.568 8.568 8.586 -0.018 RESID 35 (G): N 109.929 109.929 106.503 3.426 RESID 35 (G): H 8.320 8.320 8.047 0.273 RESID 36 (E): N 119.500 119.500 124.669 -5.169 RESID 36 (E): H 8.214 8.214 8.847 -0.633 RESID 37 (D): N 117.588 117.588 117.671 -0.083 RESID 37 (D): H 8.375 8.375 8.561 -0.186 RESID 38 (K): N 119.463 119.463 119.302 0.161 RESID 38 (K): H 8.029 8.029 7.986 0.043 RESID 39 (T): N 114.995 114.995 117.731 -2.736 RESID 39 (T): H 7.991 7.991 8.394 -0.403 RESID 40 (E): N 124.542 124.542 121.346 3.196 RESID 40 (E): H 8.428 8.428 8.045 0.383 RESID 43 (S): N 117.719 117.719 118.966 -1.247 RESID 43 (S): H 8.926 8.926 9.067 -0.141 RESID 44 (C): N 120.932 120.932 120.928 0.004 RESID 44 (C): H 8.020 8.020 8.675 -0.655 RESID 46 (Q): N 120.637 120.637 122.346 -1.709 RESID 46 (Q): H 8.926 8.926 8.768 0.158 RESID 49 (S): N 116.435 116.435 114.495 1.940 RESID 49 (S): H 8.243 8.243 7.819 0.424 RESID 50 (H): N 120.637 120.637 119.624 1.013 RESID 50 (H): H 8.551 8.551 8.618 -0.067 RESID 54 (E): N 121.083 121.083 120.163 0.920 RESID 54 (E): H 8.560 8.560 8.504 0.056 RESID 55 (K): N 120.503 120.503 125.459 -4.956 RESID 55 (K): H 8.245 8.245 8.255 -0.010 RESID 58 (D): N 124.070 124.070 125.755 -1.685 RESID 58 (D): H 8.451 8.451 8.460 -0.009 RESID 60 (A): N 124.605 124.605 122.906 1.699 RESID 60 (A): H 8.219 8.219 8.570 -0.351 RESID 61 (K): N 120.318 120.318 120.434 -0.116 RESID 61 (K): H 8.224 8.224 9.227 -1.003 RESID 62 (T): N 115.120 115.120 114.991 0.129 RESID 62 (T): H 8.144 8.144 8.484 -0.340 RESID 63 (T): N 116.833 116.833 118.509 -1.676 RESID 63 (T): H 8.117 8.117 8.616 -0.499 N HA C CA CB H RESID 7 (L): -0.336 ----- ----- ----- ----- -0.018 RESID 9 (H): 0.537 ----- ----- ----- ----- 0.483 RESID 10 (D): -3.971 ----- ----- ----- ----- -0.343 RESID 12 (S): 1.355 ----- ----- ----- ----- 0.416 RESID 13 (H): -1.424 ----- ----- ----- ----- 0.249 RESID 14 (D): 0.470 ----- ----- ----- ----- -0.791 RESID 15 (R): -0.187 ----- ----- ----- ----- 0.329 RESID 16 (H): -0.990 ----- ----- ----- ----- 0.011 RESID 17 (S): -1.659 ----- ----- ----- ----- -0.286 RESID 19 (C): -3.233 ----- ----- ----- ----- 0.617 RESID 21 (G): -1.950 ----- ----- ----- ----- -0.181 RESID 22 (D): 1.619 ----- ----- ----- ----- 0.481 RESID 23 (M): -2.030 ----- ----- ----- ----- 0.929 RESID 24 (F): -2.597 ----- ----- ----- ----- 0.545 RESID 25 (K): -1.903 ----- ----- ----- ----- -0.020 RESID 27 (V): -0.406 ----- ----- ----- ----- 0.602 RESID 28 (C): 1.460 ----- ----- ----- ----- 0.037 RESID 30 (C): 0.311 ----- ----- ----- ----- -0.265 RESID 31 (F): 1.155 ----- ----- ----- ----- 0.964 RESID 32 (Y): 1.203 ----- ----- ----- ----- 0.079 RESID 34 (E): 0.623 ----- ----- ----- ----- -0.018 RESID 35 (G): 3.426 ----- ----- ----- ----- 0.273 RESID 36 (E): -5.169 ----- ----- ----- ----- -0.633 RESID 37 (D): -0.083 ----- ----- ----- ----- -0.186 RESID 38 (K): 0.161 ----- ----- ----- ----- 0.043 RESID 39 (T): -2.736 ----- ----- ----- ----- -0.403 RESID 40 (E): 3.196 ----- ----- ----- ----- 0.383 RESID 43 (S): -1.247 ----- ----- ----- ----- -0.141 RESID 44 (C): 0.004 ----- ----- ----- ----- -0.655 RESID 46 (Q): -1.709 ----- ----- ----- ----- 0.158 RESID 49 (S): 1.940 ----- ----- ----- ----- 0.424 RESID 50 (H): 1.013 ----- ----- ----- ----- -0.067 RESID 54 (E): 0.920 ----- ----- ----- ----- 0.056 RESID 55 (K): -4.956 ----- ----- ----- ----- -0.010 RESID 58 (D): -1.685 ----- ----- ----- ----- -0.009 RESID 60 (A): 1.699 ----- ----- ----- ----- -0.351 RESID 61 (K): -0.116 ----- ----- ----- ----- -1.003 RESID 62 (T): 0.129 ----- ----- ----- ----- -0.340 RESID 63 (T): -1.676 ----- ----- ----- ----- -0.499 DATA CS_STAT_INFO N RMS: 2.110 ppm Count: 40 Average Difference: 0.366 +/- 2.105 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: 0.448 ppm Count: 40 Average Difference: -0.039 +/- 0.452 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.135 4.140 RESID 5 (T): H 9.086 9.086 8.575 0.511 RESID 7 (L): N 119.189 119.189 119.496 -0.307 RESID 7 (L): H 7.737 7.737 7.718 0.019 RESID 9 (H): N 117.475 117.475 116.681 0.794 RESID 9 (H): H 8.183 8.183 7.657 0.526 RESID 10 (D): N 119.603 119.603 123.324 -3.721 RESID 10 (D): H 8.412 8.412 8.825 -0.413 RESID 12 (S): N 118.626 118.626 118.732 -0.106 RESID 12 (S): H 8.878 8.878 8.445 0.433 RESID 13 (H): N 117.163 117.163 117.990 -0.827 RESID 13 (H): H 8.637 8.637 8.274 0.363 RESID 14 (D): N 117.460 117.460 116.270 1.190 RESID 14 (D): H 7.361 7.361 7.965 -0.604 RESID 15 (R): N 124.164 124.164 123.723 0.441 RESID 15 (R): H 9.046 9.046 8.760 0.286 RESID 16 (H): N 116.137 116.137 115.021 1.116 RESID 16 (H): H 8.584 8.584 8.098 0.486 RESID 17 (S): N 112.589 112.589 116.103 -3.514 RESID 17 (S): H 7.574 7.574 8.144 -0.570 RESID 19 (C): N 119.807 119.807 121.674 -1.867 RESID 19 (C): H 9.009 9.009 8.565 0.444 RESID 21 (G): N 110.508 110.508 107.561 2.947 RESID 21 (G): H 7.785 7.785 8.017 -0.232 RESID 22 (D): N 119.802 119.802 118.703 1.099 RESID 22 (D): H 8.494 8.494 8.323 0.171 RESID 23 (M): N 115.406 115.406 117.748 -2.342 RESID 23 (M): H 8.261 8.261 7.894 0.367 RESID 24 (F): N 115.472 115.472 118.435 -2.963 RESID 24 (F): H 7.299 7.299 7.704 -0.405 RESID 25 (K): N 121.000 121.000 123.228 -2.228 RESID 25 (K): H 8.510 8.510 7.332 1.178 RESID 27 (V): N 115.590 115.590 115.832 -0.242 RESID 27 (V): H 9.150 9.150 8.926 0.224 RESID 28 (C): N 123.906 123.906 126.668 -2.762 RESID 28 (C): H 8.852 8.852 9.250 -0.398 RESID 30 (C): N 122.610 122.610 120.959 1.651 RESID 30 (C): H 8.580 8.580 8.735 -0.155 RESID 31 (F): N 121.139 121.139 121.205 -0.066 RESID 31 (F): H 9.150 9.150 8.745 0.405 RESID 32 (Y): N 119.937 119.937 116.984 2.953 RESID 32 (Y): H 8.702 8.702 8.506 0.196 RESID 34 (E): N 119.274 119.274 115.978 3.296 RESID 34 (E): H 8.568 8.568 8.759 -0.191 RESID 35 (G): N 109.929 109.929 107.099 2.830 RESID 35 (G): H 8.320 8.320 8.214 0.106 RESID 36 (E): N 119.500 119.500 123.448 -3.948 RESID 36 (E): H 8.214 8.214 8.422 -0.208 RESID 37 (D): N 117.588 117.588 126.958 -9.370 RESID 37 (D): H 8.375 8.375 8.783 -0.408 RESID 38 (K): N 119.463 119.463 119.740 -0.277 RESID 38 (K): H 8.029 8.029 8.123 -0.094 RESID 39 (T): N 114.995 114.995 115.728 -0.733 RESID 39 (T): H 7.991 7.991 7.651 0.340 RESID 40 (E): N 124.542 124.542 123.849 0.693 RESID 40 (E): H 8.428 8.428 8.397 0.031 RESID 43 (S): N 117.719 117.719 119.144 -1.425 RESID 43 (S): H 8.926 8.926 9.300 -0.374 RESID 44 (C): N 120.932 120.932 121.006 -0.074 RESID 44 (C): H 8.020 8.020 8.678 -0.658 RESID 46 (Q): N 120.637 120.637 120.403 0.234 RESID 46 (Q): H 8.926 8.926 8.681 0.245 RESID 49 (S): N 116.435 116.435 118.287 -1.852 RESID 49 (S): H 8.243 8.243 8.686 -0.443 RESID 50 (H): N 120.637 120.637 120.930 -0.293 RESID 50 (H): H 8.551 8.551 8.251 0.300 RESID 54 (E): N 121.083 121.083 120.310 0.773 RESID 54 (E): H 8.560 8.560 8.434 0.126 RESID 55 (K): N 120.503 120.503 119.384 1.119 RESID 55 (K): H 8.245 8.245 7.543 0.702 RESID 58 (D): N 124.070 124.070 119.484 4.586 RESID 58 (D): H 8.451 8.451 8.267 0.184 RESID 60 (A): N 124.605 124.605 123.948 0.657 RESID 60 (A): H 8.219 8.219 8.826 -0.607 RESID 61 (K): N 120.318 120.318 116.463 3.855 RESID 61 (K): H 8.224 8.224 8.043 0.181 RESID 62 (T): N 115.120 115.120 115.254 -0.134 RESID 62 (T): H 8.144 8.144 8.101 0.043 RESID 63 (T): N 116.833 116.833 117.143 -0.310 RESID 63 (T): H 8.117 8.117 8.155 -0.038 N HA C CA CB H RESID 7 (L): -0.307 ----- ----- ----- ----- 0.019 RESID 9 (H): 0.794 ----- ----- ----- ----- 0.526 RESID 10 (D): -3.721 ----- ----- ----- ----- -0.413 RESID 12 (S): -0.106 ----- ----- ----- ----- 0.433 RESID 13 (H): -0.827 ----- ----- ----- ----- 0.363 RESID 14 (D): 1.190 ----- ----- ----- ----- -0.604 RESID 15 (R): 0.441 ----- ----- ----- ----- 0.286 RESID 16 (H): 1.116 ----- ----- ----- ----- 0.486 RESID 17 (S): -3.514 ----- ----- ----- ----- -0.570 RESID 19 (C): -1.867 ----- ----- ----- ----- 0.444 RESID 21 (G): 2.947 ----- ----- ----- ----- -0.232 RESID 22 (D): 1.099 ----- ----- ----- ----- 0.171 RESID 23 (M): -2.342 ----- ----- ----- ----- 0.367 RESID 24 (F): -2.963 ----- ----- ----- ----- -0.405 RESID 25 (K): -2.228 ----- ----- ----- ----- 1.178 RESID 27 (V): -0.242 ----- ----- ----- ----- 0.224 RESID 28 (C): -2.762 ----- ----- ----- ----- -0.398 RESID 30 (C): 1.651 ----- ----- ----- ----- -0.155 RESID 31 (F): -0.066 ----- ----- ----- ----- 0.405 RESID 32 (Y): 2.953 ----- ----- ----- ----- 0.196 RESID 34 (E): 3.296 ----- ----- ----- ----- -0.191 RESID 35 (G): 2.830 ----- ----- ----- ----- 0.106 RESID 36 (E): -3.948 ----- ----- ----- ----- -0.208 RESID 37 (D): -9.370 ----- ----- ----- ----- -0.408 RESID 38 (K): -0.277 ----- ----- ----- ----- -0.094 RESID 39 (T): -0.733 ----- ----- ----- ----- 0.340 RESID 40 (E): 0.693 ----- ----- ----- ----- 0.031 RESID 43 (S): -1.425 ----- ----- ----- ----- -0.374 RESID 44 (C): -0.074 ----- ----- ----- ----- -0.658 RESID 46 (Q): 0.234 ----- ----- ----- ----- 0.245 RESID 49 (S): -1.852 ----- ----- ----- ----- -0.443 RESID 50 (H): -0.293 ----- ----- ----- ----- 0.300 RESID 54 (E): 0.773 ----- ----- ----- ----- 0.126 RESID 55 (K): 1.119 ----- ----- ----- ----- 0.702 RESID 58 (D): 4.586 ----- ----- ----- ----- 0.184 RESID 60 (A): 0.657 ----- ----- ----- ----- -0.607 RESID 61 (K): 3.855 ----- ----- ----- ----- 0.181 RESID 62 (T): -0.134 ----- ----- ----- ----- 0.043 RESID 63 (T): -0.310 ----- ----- ----- ----- -0.038 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 40 Average Difference: 0.125 +/- 2.611 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: 0.409 ppm Count: 40 Average Difference: -0.052 +/- 0.411 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.309 3.966 RESID 5 (T): H 9.086 9.086 8.451 0.635 RESID 7 (L): N 119.189 119.189 118.829 0.360 RESID 7 (L): H 7.737 7.737 7.736 0.001 RESID 9 (H): N 117.475 117.475 116.709 0.766 RESID 9 (H): H 8.183 8.183 7.721 0.462 RESID 10 (D): N 119.603 119.603 123.455 -3.852 RESID 10 (D): H 8.412 8.412 8.736 -0.324 RESID 12 (S): N 118.626 118.626 118.547 0.079 RESID 12 (S): H 8.878 8.878 8.305 0.573 RESID 13 (H): N 117.163 117.163 117.813 -0.650 RESID 13 (H): H 8.637 8.637 8.281 0.356 RESID 14 (D): N 117.460 117.460 117.008 0.452 RESID 14 (D): H 7.361 7.361 7.638 -0.277 RESID 15 (R): N 124.164 124.164 124.242 -0.078 RESID 15 (R): H 9.046 9.046 8.655 0.391 RESID 16 (H): N 116.137 116.137 111.839 4.298 RESID 16 (H): H 8.584 8.584 7.946 0.638 RESID 17 (S): N 112.589 112.589 116.369 -3.780 RESID 17 (S): H 7.574 7.574 7.438 0.136 RESID 19 (C): N 119.807 119.807 124.209 -4.402 RESID 19 (C): H 9.009 9.009 8.478 0.531 RESID 21 (G): N 110.508 110.508 108.537 1.971 RESID 21 (G): H 7.785 7.785 7.877 -0.092 RESID 22 (D): N 119.802 119.802 119.585 0.217 RESID 22 (D): H 8.494 8.494 8.167 0.327 RESID 23 (M): N 115.406 115.406 117.627 -2.221 RESID 23 (M): H 8.261 8.261 7.736 0.525 RESID 24 (F): N 115.472 115.472 116.689 -1.217 RESID 24 (F): H 7.299 7.299 7.510 -0.211 RESID 25 (K): N 121.000 121.000 121.169 -0.169 RESID 25 (K): H 8.510 8.510 8.321 0.189 RESID 27 (V): N 115.590 115.590 118.476 -2.886 RESID 27 (V): H 9.150 9.150 8.711 0.439 RESID 28 (C): N 123.906 123.906 121.071 2.835 RESID 28 (C): H 8.852 8.852 8.559 0.293 RESID 30 (C): N 122.610 122.610 122.698 -0.088 RESID 30 (C): H 8.580 8.580 8.715 -0.135 RESID 31 (F): N 121.139 121.139 119.804 1.335 RESID 31 (F): H 9.150 9.150 7.926 1.224 RESID 32 (Y): N 119.937 119.937 118.477 1.460 RESID 32 (Y): H 8.702 8.702 8.538 0.164 RESID 34 (E): N 119.274 119.274 118.579 0.695 RESID 34 (E): H 8.568 8.568 8.595 -0.027 RESID 35 (G): N 109.929 109.929 106.513 3.416 RESID 35 (G): H 8.320 8.320 8.017 0.303 RESID 36 (E): N 119.500 119.500 125.239 -5.739 RESID 36 (E): H 8.214 8.214 8.729 -0.515 RESID 37 (D): N 117.588 117.588 118.569 -0.981 RESID 37 (D): H 8.375 8.375 8.716 -0.341 RESID 38 (K): N 119.463 119.463 119.804 -0.341 RESID 38 (K): H 8.029 8.029 8.228 -0.199 RESID 39 (T): N 114.995 114.995 116.907 -1.912 RESID 39 (T): H 7.991 7.991 8.383 -0.392 RESID 40 (E): N 124.542 124.542 121.450 3.092 RESID 40 (E): H 8.428 8.428 7.946 0.482 RESID 43 (S): N 117.719 117.719 119.319 -1.600 RESID 43 (S): H 8.926 8.926 9.015 -0.089 RESID 44 (C): N 120.932 120.932 121.507 -0.575 RESID 44 (C): H 8.020 8.020 8.581 -0.561 RESID 46 (Q): N 120.637 120.637 120.312 0.325 RESID 46 (Q): H 8.926 8.926 8.587 0.339 RESID 49 (S): N 116.435 116.435 116.996 -0.561 RESID 49 (S): H 8.243 8.243 8.495 -0.252 RESID 50 (H): N 120.637 120.637 124.351 -3.714 RESID 50 (H): H 8.551 8.551 8.351 0.200 RESID 54 (E): N 121.083 121.083 121.798 -0.715 RESID 54 (E): H 8.560 8.560 8.842 -0.282 RESID 55 (K): N 120.503 120.503 120.447 0.056 RESID 55 (K): H 8.245 8.245 7.959 0.286 RESID 58 (D): N 124.070 124.070 121.967 2.103 RESID 58 (D): H 8.451 8.451 8.272 0.179 RESID 60 (A): N 124.605 124.605 127.486 -2.881 RESID 60 (A): H 8.219 8.219 8.283 -0.064 RESID 61 (K): N 120.318 120.318 121.680 -1.362 RESID 61 (K): H 8.224 8.224 8.247 -0.023 RESID 62 (T): N 115.120 115.120 116.972 -1.852 RESID 62 (T): H 8.144 8.144 8.352 -0.208 RESID 63 (T): N 116.833 116.833 119.513 -2.680 RESID 63 (T): H 8.117 8.117 8.339 -0.222 N HA C CA CB H RESID 7 (L): 0.360 ----- ----- ----- ----- 0.001 RESID 9 (H): 0.766 ----- ----- ----- ----- 0.462 RESID 10 (D): -3.852 ----- ----- ----- ----- -0.324 RESID 12 (S): 0.079 ----- ----- ----- ----- 0.573 RESID 13 (H): -0.650 ----- ----- ----- ----- 0.356 RESID 14 (D): 0.452 ----- ----- ----- ----- -0.277 RESID 15 (R): -0.078 ----- ----- ----- ----- 0.391 RESID 16 (H): 4.298 ----- ----- ----- ----- 0.638 RESID 17 (S): -3.780 ----- ----- ----- ----- 0.136 RESID 19 (C): -4.402 ----- ----- ----- ----- 0.531 RESID 21 (G): 1.971 ----- ----- ----- ----- -0.092 RESID 22 (D): 0.217 ----- ----- ----- ----- 0.327 RESID 23 (M): -2.221 ----- ----- ----- ----- 0.525 RESID 24 (F): -1.217 ----- ----- ----- ----- -0.211 RESID 25 (K): -0.169 ----- ----- ----- ----- 0.189 RESID 27 (V): -2.886 ----- ----- ----- ----- 0.439 RESID 28 (C): 2.835 ----- ----- ----- ----- 0.293 RESID 30 (C): -0.088 ----- ----- ----- ----- -0.135 RESID 31 (F): 1.335 ----- ----- ----- ----- 1.224 RESID 32 (Y): 1.460 ----- ----- ----- ----- 0.164 RESID 34 (E): 0.695 ----- ----- ----- ----- -0.027 RESID 35 (G): 3.416 ----- ----- ----- ----- 0.303 RESID 36 (E): -5.739 ----- ----- ----- ----- -0.515 RESID 37 (D): -0.981 ----- ----- ----- ----- -0.341 RESID 38 (K): -0.341 ----- ----- ----- ----- -0.199 RESID 39 (T): -1.912 ----- ----- ----- ----- -0.392 RESID 40 (E): 3.092 ----- ----- ----- ----- 0.482 RESID 43 (S): -1.600 ----- ----- ----- ----- -0.089 RESID 44 (C): -0.575 ----- ----- ----- ----- -0.561 RESID 46 (Q): 0.325 ----- ----- ----- ----- 0.339 RESID 49 (S): -0.561 ----- ----- ----- ----- -0.252 RESID 50 (H): -3.714 ----- ----- ----- ----- 0.200 RESID 54 (E): -0.715 ----- ----- ----- ----- -0.282 RESID 55 (K): 0.056 ----- ----- ----- ----- 0.286 RESID 58 (D): 2.103 ----- ----- ----- ----- 0.179 RESID 60 (A): -2.881 ----- ----- ----- ----- -0.064 RESID 61 (K): -1.362 ----- ----- ----- ----- -0.023 RESID 62 (T): -1.852 ----- ----- ----- ----- -0.208 RESID 63 (T): -2.680 ----- ----- ----- ----- -0.222 DATA CS_STAT_INFO N RMS: 2.329 ppm Count: 40 Average Difference: 0.421 +/- 2.320 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: 0.392 ppm Count: 40 Average Difference: -0.111 +/- 0.380 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.413 3.862 RESID 5 (T): H 9.086 9.086 8.537 0.549 RESID 7 (L): N 119.189 119.189 118.863 0.326 RESID 7 (L): H 7.737 7.737 7.850 -0.113 RESID 9 (H): N 117.475 117.475 117.216 0.259 RESID 9 (H): H 8.183 8.183 7.696 0.487 RESID 10 (D): N 119.603 119.603 122.379 -2.776 RESID 10 (D): H 8.412 8.412 8.766 -0.354 RESID 12 (S): N 118.626 118.626 118.943 -0.317 RESID 12 (S): H 8.878 8.878 8.403 0.475 RESID 13 (H): N 117.163 117.163 118.700 -1.537 RESID 13 (H): H 8.637 8.637 8.131 0.506 RESID 14 (D): N 117.460 117.460 116.044 1.416 RESID 14 (D): H 7.361 7.361 7.665 -0.304 RESID 15 (R): N 124.164 124.164 124.581 -0.417 RESID 15 (R): H 9.046 9.046 8.744 0.302 RESID 16 (H): N 116.137 116.137 116.486 -0.349 RESID 16 (H): H 8.584 8.584 8.053 0.531 RESID 17 (S): N 112.589 112.589 115.354 -2.765 RESID 17 (S): H 7.574 7.574 7.940 -0.366 RESID 19 (C): N 119.807 119.807 123.384 -3.577 RESID 19 (C): H 9.009 9.009 8.459 0.550 RESID 21 (G): N 110.508 110.508 109.336 1.172 RESID 21 (G): H 7.785 7.785 8.232 -0.447 RESID 22 (D): N 119.802 119.802 118.539 1.263 RESID 22 (D): H 8.494 8.494 8.231 0.263 RESID 23 (M): N 115.406 115.406 118.011 -2.605 RESID 23 (M): H 8.261 8.261 7.981 0.280 RESID 24 (F): N 115.472 115.472 118.427 -2.955 RESID 24 (F): H 7.299 7.299 7.632 -0.333 RESID 25 (K): N 121.000 121.000 122.290 -1.290 RESID 25 (K): H 8.510 8.510 7.553 0.957 RESID 27 (V): N 115.590 115.590 115.367 0.223 RESID 27 (V): H 9.150 9.150 8.940 0.210 RESID 28 (C): N 123.906 123.906 125.207 -1.301 RESID 28 (C): H 8.852 8.852 8.972 -0.120 RESID 30 (C): N 122.610 122.610 123.224 -0.614 RESID 30 (C): H 8.580 8.580 8.924 -0.344 RESID 31 (F): N 121.139 121.139 121.175 -0.036 RESID 31 (F): H 9.150 9.150 8.622 0.528 RESID 32 (Y): N 119.937 119.937 117.393 2.544 RESID 32 (Y): H 8.702 8.702 8.534 0.169 RESID 34 (E): N 119.274 119.274 115.994 3.280 RESID 34 (E): H 8.568 8.568 8.614 -0.046 RESID 35 (G): N 109.929 109.929 106.996 2.933 RESID 35 (G): H 8.320 8.320 8.133 0.187 RESID 36 (E): N 119.500 119.500 123.638 -4.138 RESID 36 (E): H 8.214 8.214 8.489 -0.275 RESID 37 (D): N 117.588 117.588 126.986 -9.398 RESID 37 (D): H 8.375 8.375 8.820 -0.445 RESID 38 (K): N 119.463 119.463 120.136 -0.673 RESID 38 (K): H 8.029 8.029 8.133 -0.104 RESID 39 (T): N 114.995 114.995 115.766 -0.771 RESID 39 (T): H 7.991 7.991 7.719 0.272 RESID 40 (E): N 124.542 124.542 123.780 0.762 RESID 40 (E): H 8.428 8.428 8.392 0.036 RESID 43 (S): N 117.719 117.719 118.568 -0.849 RESID 43 (S): H 8.926 8.926 9.248 -0.322 RESID 44 (C): N 120.932 120.932 121.087 -0.155 RESID 44 (C): H 8.020 8.020 8.651 -0.631 RESID 46 (Q): N 120.637 120.637 120.793 -0.156 RESID 46 (Q): H 8.926 8.926 8.586 0.340 RESID 49 (S): N 116.435 116.435 117.095 -0.660 RESID 49 (S): H 8.243 8.243 8.186 0.057 RESID 50 (H): N 120.637 120.637 122.148 -1.511 RESID 50 (H): H 8.551 8.551 8.248 0.303 RESID 54 (E): N 121.083 121.083 119.099 1.984 RESID 54 (E): H 8.560 8.560 8.400 0.160 RESID 55 (K): N 120.503 120.503 119.157 1.346 RESID 55 (K): H 8.245 8.245 8.179 0.066 RESID 58 (D): N 124.070 124.070 120.554 3.516 RESID 58 (D): H 8.451 8.451 8.917 -0.466 RESID 60 (A): N 124.605 124.605 123.208 1.397 RESID 60 (A): H 8.219 8.219 8.158 0.061 RESID 61 (K): N 120.318 120.318 120.685 -0.367 RESID 61 (K): H 8.224 8.224 8.346 -0.122 RESID 62 (T): N 115.120 115.120 112.900 2.220 RESID 62 (T): H 8.144 8.144 8.299 -0.155 RESID 63 (T): N 116.833 116.833 118.004 -1.171 RESID 63 (T): H 8.117 8.117 8.604 -0.487 N HA C CA CB H RESID 7 (L): 0.326 ----- ----- ----- ----- -0.113 RESID 9 (H): 0.259 ----- ----- ----- ----- 0.487 RESID 10 (D): -2.776 ----- ----- ----- ----- -0.354 RESID 12 (S): -0.317 ----- ----- ----- ----- 0.475 RESID 13 (H): -1.537 ----- ----- ----- ----- 0.506 RESID 14 (D): 1.416 ----- ----- ----- ----- -0.304 RESID 15 (R): -0.417 ----- ----- ----- ----- 0.302 RESID 16 (H): -0.349 ----- ----- ----- ----- 0.531 RESID 17 (S): -2.765 ----- ----- ----- ----- -0.366 RESID 19 (C): -3.577 ----- ----- ----- ----- 0.550 RESID 21 (G): 1.172 ----- ----- ----- ----- -0.447 RESID 22 (D): 1.263 ----- ----- ----- ----- 0.263 RESID 23 (M): -2.605 ----- ----- ----- ----- 0.280 RESID 24 (F): -2.955 ----- ----- ----- ----- -0.333 RESID 25 (K): -1.290 ----- ----- ----- ----- 0.957 RESID 27 (V): 0.223 ----- ----- ----- ----- 0.210 RESID 28 (C): -1.301 ----- ----- ----- ----- -0.120 RESID 30 (C): -0.614 ----- ----- ----- ----- -0.344 RESID 31 (F): -0.036 ----- ----- ----- ----- 0.528 RESID 32 (Y): 2.544 ----- ----- ----- ----- 0.169 RESID 34 (E): 3.280 ----- ----- ----- ----- -0.046 RESID 35 (G): 2.933 ----- ----- ----- ----- 0.187 RESID 36 (E): -4.138 ----- ----- ----- ----- -0.275 RESID 37 (D): -9.398 ----- ----- ----- ----- -0.445 RESID 38 (K): -0.673 ----- ----- ----- ----- -0.104 RESID 39 (T): -0.771 ----- ----- ----- ----- 0.272 RESID 40 (E): 0.762 ----- ----- ----- ----- 0.036 RESID 43 (S): -0.849 ----- ----- ----- ----- -0.322 RESID 44 (C): -0.155 ----- ----- ----- ----- -0.631 RESID 46 (Q): -0.156 ----- ----- ----- ----- 0.340 RESID 49 (S): -0.660 ----- ----- ----- ----- 0.057 RESID 50 (H): -1.511 ----- ----- ----- ----- 0.303 RESID 54 (E): 1.984 ----- ----- ----- ----- 0.160 RESID 55 (K): 1.346 ----- ----- ----- ----- 0.066 RESID 58 (D): 3.516 ----- ----- ----- ----- -0.466 RESID 60 (A): 1.397 ----- ----- ----- ----- 0.061 RESID 61 (K): -0.367 ----- ----- ----- ----- -0.122 RESID 62 (T): 2.220 ----- ----- ----- ----- -0.155 RESID 63 (T): -1.171 ----- ----- ----- ----- -0.487 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 40 Average Difference: 0.297 +/- 2.427 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: 0.373 ppm Count: 40 Average Difference: -0.046 +/- 0.375 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 116.963 4.312 RESID 5 (T): H 9.086 9.086 8.548 0.538 RESID 7 (L): N 119.189 119.189 119.361 -0.172 RESID 7 (L): H 7.737 7.737 7.491 0.246 RESID 9 (H): N 117.475 117.475 117.265 0.210 RESID 9 (H): H 8.183 8.183 7.665 0.518 RESID 10 (D): N 119.603 119.603 122.341 -2.738 RESID 10 (D): H 8.412 8.412 8.766 -0.354 RESID 12 (S): N 118.626 118.626 118.539 0.087 RESID 12 (S): H 8.878 8.878 8.480 0.398 RESID 13 (H): N 117.163 117.163 117.947 -0.784 RESID 13 (H): H 8.637 8.637 8.239 0.398 RESID 14 (D): N 117.460 117.460 116.763 0.697 RESID 14 (D): H 7.361 7.361 7.801 -0.440 RESID 15 (R): N 124.164 124.164 125.210 -1.046 RESID 15 (R): H 9.046 9.046 8.710 0.336 RESID 16 (H): N 116.137 116.137 116.892 -0.755 RESID 16 (H): H 8.584 8.584 8.220 0.364 RESID 17 (S): N 112.589 112.589 115.107 -2.518 RESID 17 (S): H 7.574 7.574 7.912 -0.338 RESID 19 (C): N 119.807 119.807 121.813 -2.006 RESID 19 (C): H 9.009 9.009 8.474 0.535 RESID 21 (G): N 110.508 110.508 108.968 1.540 RESID 21 (G): H 7.785 7.785 7.900 -0.115 RESID 22 (D): N 119.802 119.802 119.672 0.130 RESID 22 (D): H 8.494 8.494 8.525 -0.031 RESID 23 (M): N 115.406 115.406 118.372 -2.966 RESID 23 (M): H 8.261 8.261 7.832 0.429 RESID 24 (F): N 115.472 115.472 116.978 -1.506 RESID 24 (F): H 7.299 7.299 7.650 -0.351 RESID 25 (K): N 121.000 121.000 121.587 -0.587 RESID 25 (K): H 8.510 8.510 8.284 0.226 RESID 27 (V): N 115.590 115.590 116.310 -0.720 RESID 27 (V): H 9.150 9.150 9.128 0.022 RESID 28 (C): N 123.906 123.906 126.544 -2.638 RESID 28 (C): H 8.852 8.852 9.054 -0.202 RESID 30 (C): N 122.610 122.610 121.684 0.926 RESID 30 (C): H 8.580 8.580 8.740 -0.160 RESID 31 (F): N 121.139 121.139 120.903 0.236 RESID 31 (F): H 9.150 9.150 8.625 0.525 RESID 32 (Y): N 119.937 119.937 116.995 2.942 RESID 32 (Y): H 8.702 8.702 8.511 0.191 RESID 34 (E): N 119.274 119.274 116.120 3.154 RESID 34 (E): H 8.568 8.568 8.577 -0.009 RESID 35 (G): N 109.929 109.929 107.381 2.548 RESID 35 (G): H 8.320 8.320 8.217 0.103 RESID 36 (E): N 119.500 119.500 123.455 -3.955 RESID 36 (E): H 8.214 8.214 8.540 -0.326 RESID 37 (D): N 117.588 117.588 126.987 -9.399 RESID 37 (D): H 8.375 8.375 8.882 -0.507 RESID 38 (K): N 119.463 119.463 120.726 -1.263 RESID 38 (K): H 8.029 8.029 8.184 -0.155 RESID 39 (T): N 114.995 114.995 114.929 0.066 RESID 39 (T): H 7.991 7.991 7.740 0.251 RESID 40 (E): N 124.542 124.542 125.086 -0.544 RESID 40 (E): H 8.428 8.428 8.467 -0.039 RESID 43 (S): N 117.719 117.719 119.531 -1.812 RESID 43 (S): H 8.926 8.926 9.235 -0.309 RESID 44 (C): N 120.932 120.932 121.362 -0.430 RESID 44 (C): H 8.020 8.020 8.604 -0.584 RESID 46 (Q): N 120.637 120.637 120.358 0.279 RESID 46 (Q): H 8.926 8.926 8.676 0.250 RESID 49 (S): N 116.435 116.435 115.259 1.176 RESID 49 (S): H 8.243 8.243 8.078 0.165 RESID 50 (H): N 120.637 120.637 121.351 -0.714 RESID 50 (H): H 8.551 8.551 8.505 0.046 RESID 54 (E): N 121.083 121.083 120.526 0.557 RESID 54 (E): H 8.560 8.560 8.498 0.062 RESID 55 (K): N 120.503 120.503 120.878 -0.375 RESID 55 (K): H 8.245 8.245 8.081 0.164 RESID 58 (D): N 124.070 124.070 126.634 -2.564 RESID 58 (D): H 8.451 8.451 8.327 0.124 RESID 60 (A): N 124.605 124.605 127.431 -2.826 RESID 60 (A): H 8.219 8.219 8.274 -0.055 RESID 61 (K): N 120.318 120.318 121.325 -1.007 RESID 61 (K): H 8.224 8.224 7.993 0.231 RESID 62 (T): N 115.120 115.120 118.930 -3.810 RESID 62 (T): H 8.144 8.144 8.376 -0.232 RESID 63 (T): N 116.833 116.833 119.212 -2.379 RESID 63 (T): H 8.117 8.117 8.278 -0.161 N HA C CA CB H RESID 7 (L): -0.172 ----- ----- ----- ----- 0.246 RESID 9 (H): 0.210 ----- ----- ----- ----- 0.518 RESID 10 (D): -2.738 ----- ----- ----- ----- -0.354 RESID 12 (S): 0.087 ----- ----- ----- ----- 0.398 RESID 13 (H): -0.784 ----- ----- ----- ----- 0.398 RESID 14 (D): 0.697 ----- ----- ----- ----- -0.440 RESID 15 (R): -1.046 ----- ----- ----- ----- 0.336 RESID 16 (H): -0.755 ----- ----- ----- ----- 0.364 RESID 17 (S): -2.518 ----- ----- ----- ----- -0.338 RESID 19 (C): -2.006 ----- ----- ----- ----- 0.535 RESID 21 (G): 1.540 ----- ----- ----- ----- -0.115 RESID 22 (D): 0.130 ----- ----- ----- ----- -0.031 RESID 23 (M): -2.966 ----- ----- ----- ----- 0.429 RESID 24 (F): -1.506 ----- ----- ----- ----- -0.351 RESID 25 (K): -0.587 ----- ----- ----- ----- 0.226 RESID 27 (V): -0.720 ----- ----- ----- ----- 0.022 RESID 28 (C): -2.638 ----- ----- ----- ----- -0.202 RESID 30 (C): 0.926 ----- ----- ----- ----- -0.160 RESID 31 (F): 0.236 ----- ----- ----- ----- 0.525 RESID 32 (Y): 2.942 ----- ----- ----- ----- 0.191 RESID 34 (E): 3.154 ----- ----- ----- ----- -0.009 RESID 35 (G): 2.548 ----- ----- ----- ----- 0.103 RESID 36 (E): -3.955 ----- ----- ----- ----- -0.326 RESID 37 (D): -9.399 ----- ----- ----- ----- -0.507 RESID 38 (K): -1.263 ----- ----- ----- ----- -0.155 RESID 39 (T): 0.066 ----- ----- ----- ----- 0.251 RESID 40 (E): -0.544 ----- ----- ----- ----- -0.039 RESID 43 (S): -1.812 ----- ----- ----- ----- -0.309 RESID 44 (C): -0.430 ----- ----- ----- ----- -0.584 RESID 46 (Q): 0.279 ----- ----- ----- ----- 0.250 RESID 49 (S): 1.176 ----- ----- ----- ----- 0.165 RESID 50 (H): -0.714 ----- ----- ----- ----- 0.046 RESID 54 (E): 0.557 ----- ----- ----- ----- 0.062 RESID 55 (K): -0.375 ----- ----- ----- ----- 0.164 RESID 58 (D): -2.564 ----- ----- ----- ----- 0.124 RESID 60 (A): -2.826 ----- ----- ----- ----- -0.055 RESID 61 (K): -1.007 ----- ----- ----- ----- 0.231 RESID 62 (T): -3.810 ----- ----- ----- ----- -0.232 RESID 63 (T): -2.379 ----- ----- ----- ----- -0.161 DATA CS_STAT_INFO N RMS: 2.419 ppm Count: 40 Average Difference: 0.766 +/- 2.324 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: 0.309 ppm Count: 40 Average Difference: -0.044 +/- 0.310 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 116.991 4.284 RESID 5 (T): H 9.086 9.086 8.576 0.510 RESID 7 (L): N 119.189 119.189 119.278 -0.089 RESID 7 (L): H 7.737 7.737 7.522 0.215 RESID 9 (H): N 117.475 117.475 116.871 0.604 RESID 9 (H): H 8.183 8.183 7.697 0.486 RESID 10 (D): N 119.603 119.603 123.381 -3.778 RESID 10 (D): H 8.412 8.412 8.805 -0.393 RESID 12 (S): N 118.626 118.626 118.631 -0.005 RESID 12 (S): H 8.878 8.878 8.360 0.518 RESID 13 (H): N 117.163 117.163 118.109 -0.946 RESID 13 (H): H 8.637 8.637 8.156 0.481 RESID 14 (D): N 117.460 117.460 115.983 1.477 RESID 14 (D): H 7.361 7.361 7.559 -0.198 RESID 15 (R): N 124.164 124.164 124.298 -0.134 RESID 15 (R): H 9.046 9.046 8.709 0.337 RESID 16 (H): N 116.137 116.137 111.386 4.751 RESID 16 (H): H 8.584 8.584 7.858 0.726 RESID 17 (S): N 112.589 112.589 115.410 -2.821 RESID 17 (S): H 7.574 7.574 7.512 0.062 RESID 19 (C): N 119.807 119.807 120.923 -1.116 RESID 19 (C): H 9.009 9.009 8.349 0.660 RESID 21 (G): N 110.508 110.508 107.579 2.929 RESID 21 (G): H 7.785 7.785 7.939 -0.154 RESID 22 (D): N 119.802 119.802 119.613 0.189 RESID 22 (D): H 8.494 8.494 8.563 -0.069 RESID 23 (M): N 115.406 115.406 118.316 -2.910 RESID 23 (M): H 8.261 8.261 7.624 0.637 RESID 24 (F): N 115.472 115.472 117.530 -2.058 RESID 24 (F): H 7.299 7.299 7.772 -0.473 RESID 25 (K): N 121.000 121.000 120.736 0.264 RESID 25 (K): H 8.510 8.510 8.397 0.113 RESID 27 (V): N 115.590 115.590 116.325 -0.735 RESID 27 (V): H 9.150 9.150 9.037 0.113 RESID 28 (C): N 123.906 123.906 125.950 -2.044 RESID 28 (C): H 8.852 8.852 9.131 -0.279 RESID 30 (C): N 122.610 122.610 121.618 0.992 RESID 30 (C): H 8.580 8.580 8.803 -0.223 RESID 31 (F): N 121.139 121.139 120.321 0.818 RESID 31 (F): H 9.150 9.150 8.470 0.680 RESID 32 (Y): N 119.937 119.937 118.640 1.297 RESID 32 (Y): H 8.702 8.702 8.331 0.371 RESID 34 (E): N 119.274 119.274 118.901 0.373 RESID 34 (E): H 8.568 8.568 8.679 -0.111 RESID 35 (G): N 109.929 109.929 106.515 3.414 RESID 35 (G): H 8.320 8.320 8.062 0.258 RESID 36 (E): N 119.500 119.500 119.720 -0.220 RESID 36 (E): H 8.214 8.214 8.638 -0.424 RESID 37 (D): N 117.588 117.588 117.738 -0.150 RESID 37 (D): H 8.375 8.375 8.055 0.320 RESID 38 (K): N 119.463 119.463 118.984 0.479 RESID 38 (K): H 8.029 8.029 7.717 0.312 RESID 39 (T): N 114.995 114.995 112.231 2.764 RESID 39 (T): H 7.991 7.991 7.850 0.141 RESID 40 (E): N 124.542 124.542 123.387 1.155 RESID 40 (E): H 8.428 8.428 8.432 -0.004 RESID 43 (S): N 117.719 117.719 118.820 -1.101 RESID 43 (S): H 8.926 8.926 9.230 -0.304 RESID 44 (C): N 120.932 120.932 121.265 -0.333 RESID 44 (C): H 8.020 8.020 8.749 -0.729 RESID 46 (Q): N 120.637 120.637 120.790 -0.153 RESID 46 (Q): H 8.926 8.926 8.638 0.288 RESID 49 (S): N 116.435 116.435 119.021 -2.586 RESID 49 (S): H 8.243 8.243 8.618 -0.375 RESID 50 (H): N 120.637 120.637 120.251 0.386 RESID 50 (H): H 8.551 8.551 8.591 -0.040 RESID 54 (E): N 121.083 121.083 125.646 -4.563 RESID 54 (E): H 8.560 8.560 8.533 0.027 RESID 55 (K): N 120.503 120.503 124.402 -3.899 RESID 55 (K): H 8.245 8.245 8.391 -0.146 RESID 58 (D): N 124.070 124.070 120.191 3.879 RESID 58 (D): H 8.451 8.451 7.862 0.589 RESID 60 (A): N 124.605 124.605 125.157 -0.552 RESID 60 (A): H 8.219 8.219 8.547 -0.328 RESID 61 (K): N 120.318 120.318 122.895 -2.577 RESID 61 (K): H 8.224 8.224 8.570 -0.346 RESID 62 (T): N 115.120 115.120 114.382 0.738 RESID 62 (T): H 8.144 8.144 8.230 -0.086 RESID 63 (T): N 116.833 116.833 117.781 -0.948 RESID 63 (T): H 8.117 8.117 8.518 -0.401 N HA C CA CB H RESID 7 (L): -0.089 ----- ----- ----- ----- 0.215 RESID 9 (H): 0.604 ----- ----- ----- ----- 0.486 RESID 10 (D): -3.778 ----- ----- ----- ----- -0.393 RESID 12 (S): -0.005 ----- ----- ----- ----- 0.518 RESID 13 (H): -0.946 ----- ----- ----- ----- 0.481 RESID 14 (D): 1.477 ----- ----- ----- ----- -0.198 RESID 15 (R): -0.134 ----- ----- ----- ----- 0.337 RESID 16 (H): 4.751 ----- ----- ----- ----- 0.726 RESID 17 (S): -2.821 ----- ----- ----- ----- 0.062 RESID 19 (C): -1.116 ----- ----- ----- ----- 0.660 RESID 21 (G): 2.929 ----- ----- ----- ----- -0.154 RESID 22 (D): 0.189 ----- ----- ----- ----- -0.069 RESID 23 (M): -2.910 ----- ----- ----- ----- 0.637 RESID 24 (F): -2.058 ----- ----- ----- ----- -0.473 RESID 25 (K): 0.264 ----- ----- ----- ----- 0.113 RESID 27 (V): -0.735 ----- ----- ----- ----- 0.113 RESID 28 (C): -2.044 ----- ----- ----- ----- -0.279 RESID 30 (C): 0.992 ----- ----- ----- ----- -0.223 RESID 31 (F): 0.818 ----- ----- ----- ----- 0.680 RESID 32 (Y): 1.297 ----- ----- ----- ----- 0.371 RESID 34 (E): 0.373 ----- ----- ----- ----- -0.111 RESID 35 (G): 3.414 ----- ----- ----- ----- 0.258 RESID 36 (E): -0.220 ----- ----- ----- ----- -0.424 RESID 37 (D): -0.150 ----- ----- ----- ----- 0.320 RESID 38 (K): 0.479 ----- ----- ----- ----- 0.312 RESID 39 (T): 2.764 ----- ----- ----- ----- 0.141 RESID 40 (E): 1.155 ----- ----- ----- ----- -0.004 RESID 43 (S): -1.101 ----- ----- ----- ----- -0.304 RESID 44 (C): -0.333 ----- ----- ----- ----- -0.729 RESID 46 (Q): -0.153 ----- ----- ----- ----- 0.288 RESID 49 (S): -2.586 ----- ----- ----- ----- -0.375 RESID 50 (H): 0.386 ----- ----- ----- ----- -0.040 RESID 54 (E): -4.563 ----- ----- ----- ----- 0.027 RESID 55 (K): -3.899 ----- ----- ----- ----- -0.146 RESID 58 (D): 3.879 ----- ----- ----- ----- 0.589 RESID 60 (A): -0.552 ----- ----- ----- ----- -0.328 RESID 61 (K): -2.577 ----- ----- ----- ----- -0.346 RESID 62 (T): 0.738 ----- ----- ----- ----- -0.086 RESID 63 (T): -0.948 ----- ----- ----- ----- -0.401 DATA CS_STAT_INFO N RMS: 2.157 ppm Count: 40 Average Difference: 0.073 +/- 2.183 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: 0.381 ppm Count: 40 Average Difference: -0.069 +/- 0.380 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.527 3.748 RESID 5 (T): H 9.086 9.086 8.529 0.557 RESID 7 (L): N 119.189 119.189 118.875 0.314 RESID 7 (L): H 7.737 7.737 7.859 -0.122 RESID 9 (H): N 117.475 117.475 116.765 0.710 RESID 9 (H): H 8.183 8.183 7.702 0.481 RESID 10 (D): N 119.603 119.603 123.347 -3.744 RESID 10 (D): H 8.412 8.412 8.804 -0.392 RESID 12 (S): N 118.626 118.626 117.994 0.632 RESID 12 (S): H 8.878 8.878 8.350 0.528 RESID 13 (H): N 117.163 117.163 120.976 -3.813 RESID 13 (H): H 8.637 8.637 8.230 0.407 RESID 14 (D): N 117.460 117.460 114.739 2.721 RESID 14 (D): H 7.361 7.361 7.894 -0.533 RESID 15 (R): N 124.164 124.164 126.129 -1.965 RESID 15 (R): H 9.046 9.046 8.701 0.345 RESID 16 (H): N 116.137 116.137 116.921 -0.784 RESID 16 (H): H 8.584 8.584 8.581 0.003 RESID 17 (S): N 112.589 112.589 114.591 -2.002 RESID 17 (S): H 7.574 7.574 7.848 -0.274 RESID 19 (C): N 119.807 119.807 122.909 -3.102 RESID 19 (C): H 9.009 9.009 8.386 0.623 RESID 21 (G): N 110.508 110.508 108.387 2.121 RESID 21 (G): H 7.785 7.785 8.179 -0.394 RESID 22 (D): N 119.802 119.802 118.560 1.242 RESID 22 (D): H 8.494 8.494 8.456 0.038 RESID 23 (M): N 115.406 115.406 117.798 -2.392 RESID 23 (M): H 8.261 8.261 7.904 0.357 RESID 24 (F): N 115.472 115.472 117.504 -2.032 RESID 24 (F): H 7.299 7.299 7.730 -0.431 RESID 25 (K): N 121.000 121.000 121.558 -0.558 RESID 25 (K): H 8.510 8.510 8.269 0.241 RESID 27 (V): N 115.590 115.590 116.316 -0.726 RESID 27 (V): H 9.150 9.150 9.047 0.103 RESID 28 (C): N 123.906 123.906 125.218 -1.312 RESID 28 (C): H 8.852 8.852 8.987 -0.135 RESID 30 (C): N 122.610 122.610 122.604 0.006 RESID 30 (C): H 8.580 8.580 8.864 -0.284 RESID 31 (F): N 121.139 121.139 120.246 0.893 RESID 31 (F): H 9.150 9.150 8.222 0.928 RESID 32 (Y): N 119.937 119.937 119.544 0.393 RESID 32 (Y): H 8.702 8.702 8.693 0.009 RESID 34 (E): N 119.274 119.274 116.391 2.883 RESID 34 (E): H 8.568 8.568 8.613 -0.045 RESID 35 (G): N 109.929 109.929 105.549 4.380 RESID 35 (G): H 8.320 8.320 8.016 0.304 RESID 36 (E): N 119.500 119.500 121.612 -2.112 RESID 36 (E): H 8.214 8.214 8.143 0.071 RESID 37 (D): N 117.588 117.588 122.750 -5.162 RESID 37 (D): H 8.375 8.375 8.715 -0.340 RESID 38 (K): N 119.463 119.463 117.423 2.040 RESID 38 (K): H 8.029 8.029 8.054 -0.025 RESID 39 (T): N 114.995 114.995 115.731 -0.736 RESID 39 (T): H 7.991 7.991 7.753 0.238 RESID 40 (E): N 124.542 124.542 124.956 -0.414 RESID 40 (E): H 8.428 8.428 8.368 0.060 RESID 43 (S): N 117.719 117.719 118.736 -1.017 RESID 43 (S): H 8.926 8.926 9.193 -0.267 RESID 44 (C): N 120.932 120.932 121.017 -0.085 RESID 44 (C): H 8.020 8.020 8.678 -0.658 RESID 46 (Q): N 120.637 120.637 120.947 -0.310 RESID 46 (Q): H 8.926 8.926 8.643 0.283 RESID 49 (S): N 116.435 116.435 115.207 1.228 RESID 49 (S): H 8.243 8.243 8.225 0.018 RESID 50 (H): N 120.637 120.637 119.945 0.692 RESID 50 (H): H 8.551 8.551 8.630 -0.079 RESID 54 (E): N 121.083 121.083 121.866 -0.783 RESID 54 (E): H 8.560 8.560 8.446 0.114 RESID 55 (K): N 120.503 120.503 121.628 -1.125 RESID 55 (K): H 8.245 8.245 8.134 0.111 RESID 58 (D): N 124.070 124.070 122.013 2.057 RESID 58 (D): H 8.451 8.451 8.100 0.351 RESID 60 (A): N 124.605 124.605 127.982 -3.377 RESID 60 (A): H 8.219 8.219 8.360 -0.141 RESID 61 (K): N 120.318 120.318 120.944 -0.626 RESID 61 (K): H 8.224 8.224 8.295 -0.071 RESID 62 (T): N 115.120 115.120 116.315 -1.195 RESID 62 (T): H 8.144 8.144 8.203 -0.059 RESID 63 (T): N 116.833 116.833 117.802 -0.969 RESID 63 (T): H 8.117 8.117 8.241 -0.124 N HA C CA CB H RESID 7 (L): 0.314 ----- ----- ----- ----- -0.122 RESID 9 (H): 0.710 ----- ----- ----- ----- 0.481 RESID 10 (D): -3.744 ----- ----- ----- ----- -0.392 RESID 12 (S): 0.632 ----- ----- ----- ----- 0.528 RESID 13 (H): -3.813 ----- ----- ----- ----- 0.407 RESID 14 (D): 2.721 ----- ----- ----- ----- -0.533 RESID 15 (R): -1.965 ----- ----- ----- ----- 0.345 RESID 16 (H): -0.784 ----- ----- ----- ----- 0.003 RESID 17 (S): -2.002 ----- ----- ----- ----- -0.274 RESID 19 (C): -3.102 ----- ----- ----- ----- 0.623 RESID 21 (G): 2.121 ----- ----- ----- ----- -0.394 RESID 22 (D): 1.242 ----- ----- ----- ----- 0.038 RESID 23 (M): -2.392 ----- ----- ----- ----- 0.357 RESID 24 (F): -2.032 ----- ----- ----- ----- -0.431 RESID 25 (K): -0.558 ----- ----- ----- ----- 0.241 RESID 27 (V): -0.726 ----- ----- ----- ----- 0.103 RESID 28 (C): -1.312 ----- ----- ----- ----- -0.135 RESID 30 (C): 0.006 ----- ----- ----- ----- -0.284 RESID 31 (F): 0.893 ----- ----- ----- ----- 0.928 RESID 32 (Y): 0.393 ----- ----- ----- ----- 0.009 RESID 34 (E): 2.883 ----- ----- ----- ----- -0.045 RESID 35 (G): 4.380 ----- ----- ----- ----- 0.304 RESID 36 (E): -2.112 ----- ----- ----- ----- 0.071 RESID 37 (D): -5.162 ----- ----- ----- ----- -0.340 RESID 38 (K): 2.040 ----- ----- ----- ----- -0.025 RESID 39 (T): -0.736 ----- ----- ----- ----- 0.238 RESID 40 (E): -0.414 ----- ----- ----- ----- 0.060 RESID 43 (S): -1.017 ----- ----- ----- ----- -0.267 RESID 44 (C): -0.085 ----- ----- ----- ----- -0.658 RESID 46 (Q): -0.310 ----- ----- ----- ----- 0.283 RESID 49 (S): 1.228 ----- ----- ----- ----- 0.018 RESID 50 (H): 0.692 ----- ----- ----- ----- -0.079 RESID 54 (E): -0.783 ----- ----- ----- ----- 0.114 RESID 55 (K): -1.125 ----- ----- ----- ----- 0.111 RESID 58 (D): 2.057 ----- ----- ----- ----- 0.351 RESID 60 (A): -3.377 ----- ----- ----- ----- -0.141 RESID 61 (K): -0.626 ----- ----- ----- ----- -0.071 RESID 62 (T): -1.195 ----- ----- ----- ----- -0.059 RESID 63 (T): -0.969 ----- ----- ----- ----- -0.124 DATA CS_STAT_INFO N RMS: 2.094 ppm Count: 40 Average Difference: 0.357 +/- 2.090 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: 0.338 ppm Count: 40 Average Difference: -0.045 +/- 0.340 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.249 4.026 RESID 5 (T): H 9.086 9.086 8.513 0.573 RESID 7 (L): N 119.189 119.189 118.999 0.190 RESID 7 (L): H 7.737 7.737 7.742 -0.005 RESID 9 (H): N 117.475 117.475 116.794 0.681 RESID 9 (H): H 8.183 8.183 7.715 0.468 RESID 10 (D): N 119.603 119.603 123.625 -4.022 RESID 10 (D): H 8.412 8.412 8.844 -0.432 RESID 12 (S): N 118.626 118.626 118.072 0.554 RESID 12 (S): H 8.878 8.878 8.075 0.803 RESID 13 (H): N 117.163 117.163 118.843 -1.680 RESID 13 (H): H 8.637 8.637 8.051 0.586 RESID 14 (D): N 117.460 117.460 116.514 0.946 RESID 14 (D): H 7.361 7.361 7.681 -0.320 RESID 15 (R): N 124.164 124.164 123.994 0.170 RESID 15 (R): H 9.046 9.046 8.560 0.486 RESID 16 (H): N 116.137 116.137 112.008 4.129 RESID 16 (H): H 8.584 8.584 7.776 0.808 RESID 17 (S): N 112.589 112.589 116.547 -3.958 RESID 17 (S): H 7.574 7.574 7.482 0.092 RESID 19 (C): N 119.807 119.807 124.496 -4.689 RESID 19 (C): H 9.009 9.009 8.296 0.713 RESID 21 (G): N 110.508 110.508 108.727 1.781 RESID 21 (G): H 7.785 7.785 8.077 -0.292 RESID 22 (D): N 119.802 119.802 118.824 0.978 RESID 22 (D): H 8.494 8.494 8.399 0.095 RESID 23 (M): N 115.406 115.406 118.207 -2.801 RESID 23 (M): H 8.261 8.261 7.978 0.283 RESID 24 (F): N 115.472 115.472 119.047 -3.575 RESID 24 (F): H 7.299 7.299 7.700 -0.401 RESID 25 (K): N 121.000 121.000 122.488 -1.488 RESID 25 (K): H 8.510 8.510 7.161 1.349 RESID 27 (V): N 115.590 115.590 116.429 -0.839 RESID 27 (V): H 9.150 9.150 8.722 0.428 RESID 28 (C): N 123.906 123.906 120.464 3.442 RESID 28 (C): H 8.852 8.852 8.509 0.343 RESID 30 (C): N 122.610 122.610 122.878 -0.268 RESID 30 (C): H 8.580 8.580 8.878 -0.298 RESID 31 (F): N 121.139 121.139 120.526 0.613 RESID 31 (F): H 9.150 9.150 8.295 0.855 RESID 32 (Y): N 119.937 119.937 118.723 1.214 RESID 32 (Y): H 8.702 8.702 8.577 0.125 RESID 34 (E): N 119.274 119.274 118.447 0.827 RESID 34 (E): H 8.568 8.568 8.809 -0.241 RESID 35 (G): N 109.929 109.929 105.571 4.358 RESID 35 (G): H 8.320 8.320 8.140 0.180 RESID 36 (E): N 119.500 119.500 118.946 0.554 RESID 36 (E): H 8.214 8.214 8.600 -0.386 RESID 37 (D): N 117.588 117.588 117.806 -0.218 RESID 37 (D): H 8.375 8.375 8.012 0.363 RESID 38 (K): N 119.463 119.463 118.646 0.817 RESID 38 (K): H 8.029 8.029 7.646 0.383 RESID 39 (T): N 114.995 114.995 112.309 2.686 RESID 39 (T): H 7.991 7.991 7.960 0.031 RESID 40 (E): N 124.542 124.542 122.694 1.848 RESID 40 (E): H 8.428 8.428 8.330 0.098 RESID 43 (S): N 117.719 117.719 119.192 -1.473 RESID 43 (S): H 8.926 8.926 9.141 -0.215 RESID 44 (C): N 120.932 120.932 121.405 -0.473 RESID 44 (C): H 8.020 8.020 8.691 -0.671 RESID 46 (Q): N 120.637 120.637 120.963 -0.326 RESID 46 (Q): H 8.926 8.926 8.863 0.063 RESID 49 (S): N 116.435 116.435 116.716 -0.281 RESID 49 (S): H 8.243 8.243 8.393 -0.150 RESID 50 (H): N 120.637 120.637 120.833 -0.196 RESID 50 (H): H 8.551 8.551 8.070 0.481 RESID 54 (E): N 121.083 121.083 120.042 1.041 RESID 54 (E): H 8.560 8.560 8.694 -0.134 RESID 55 (K): N 120.503 120.503 119.335 1.168 RESID 55 (K): H 8.245 8.245 7.707 0.538 RESID 58 (D): N 124.070 124.070 122.022 2.048 RESID 58 (D): H 8.451 8.451 8.291 0.160 RESID 60 (A): N 124.605 124.605 124.085 0.520 RESID 60 (A): H 8.219 8.219 8.274 -0.055 RESID 61 (K): N 120.318 120.318 121.383 -1.065 RESID 61 (K): H 8.224 8.224 8.502 -0.278 RESID 62 (T): N 115.120 115.120 114.655 0.465 RESID 62 (T): H 8.144 8.144 8.008 0.136 RESID 63 (T): N 116.833 116.833 116.360 0.473 RESID 63 (T): H 8.117 8.117 8.599 -0.482 N HA C CA CB H RESID 7 (L): 0.190 ----- ----- ----- ----- -0.005 RESID 9 (H): 0.681 ----- ----- ----- ----- 0.468 RESID 10 (D): -4.022 ----- ----- ----- ----- -0.432 RESID 12 (S): 0.554 ----- ----- ----- ----- 0.803 RESID 13 (H): -1.680 ----- ----- ----- ----- 0.586 RESID 14 (D): 0.946 ----- ----- ----- ----- -0.320 RESID 15 (R): 0.170 ----- ----- ----- ----- 0.486 RESID 16 (H): 4.129 ----- ----- ----- ----- 0.808 RESID 17 (S): -3.958 ----- ----- ----- ----- 0.092 RESID 19 (C): -4.689 ----- ----- ----- ----- 0.713 RESID 21 (G): 1.781 ----- ----- ----- ----- -0.292 RESID 22 (D): 0.978 ----- ----- ----- ----- 0.095 RESID 23 (M): -2.801 ----- ----- ----- ----- 0.283 RESID 24 (F): -3.575 ----- ----- ----- ----- -0.401 RESID 25 (K): -1.488 ----- ----- ----- ----- 1.349 RESID 27 (V): -0.839 ----- ----- ----- ----- 0.428 RESID 28 (C): 3.442 ----- ----- ----- ----- 0.343 RESID 30 (C): -0.268 ----- ----- ----- ----- -0.298 RESID 31 (F): 0.613 ----- ----- ----- ----- 0.855 RESID 32 (Y): 1.214 ----- ----- ----- ----- 0.125 RESID 34 (E): 0.827 ----- ----- ----- ----- -0.241 RESID 35 (G): 4.358 ----- ----- ----- ----- 0.180 RESID 36 (E): 0.554 ----- ----- ----- ----- -0.386 RESID 37 (D): -0.218 ----- ----- ----- ----- 0.363 RESID 38 (K): 0.817 ----- ----- ----- ----- 0.383 RESID 39 (T): 2.686 ----- ----- ----- ----- 0.031 RESID 40 (E): 1.848 ----- ----- ----- ----- 0.098 RESID 43 (S): -1.473 ----- ----- ----- ----- -0.215 RESID 44 (C): -0.473 ----- ----- ----- ----- -0.671 RESID 46 (Q): -0.326 ----- ----- ----- ----- 0.063 RESID 49 (S): -0.281 ----- ----- ----- ----- -0.150 RESID 50 (H): -0.196 ----- ----- ----- ----- 0.481 RESID 54 (E): 1.041 ----- ----- ----- ----- -0.134 RESID 55 (K): 1.168 ----- ----- ----- ----- 0.538 RESID 58 (D): 2.048 ----- ----- ----- ----- 0.160 RESID 60 (A): 0.520 ----- ----- ----- ----- -0.055 RESID 61 (K): -1.065 ----- ----- ----- ----- -0.278 RESID 62 (T): 0.465 ----- ----- ----- ----- 0.136 RESID 63 (T): 0.473 ----- ----- ----- ----- -0.482 DATA CS_STAT_INFO N RMS: 2.095 ppm Count: 40 Average Difference: -0.204 +/- 2.111 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: 0.460 ppm Count: 40 Average Difference: -0.152 +/- 0.440 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.196 4.079 RESID 5 (T): H 9.086 9.086 8.523 0.563 RESID 7 (L): N 119.189 119.189 119.451 -0.262 RESID 7 (L): H 7.737 7.737 7.833 -0.096 RESID 9 (H): N 117.475 117.475 117.060 0.415 RESID 9 (H): H 8.183 8.183 7.630 0.553 RESID 10 (D): N 119.603 119.603 123.534 -3.931 RESID 10 (D): H 8.412 8.412 8.779 -0.367 RESID 12 (S): N 118.626 118.626 118.328 0.298 RESID 12 (S): H 8.878 8.878 8.537 0.341 RESID 13 (H): N 117.163 117.163 117.499 -0.336 RESID 13 (H): H 8.637 8.637 8.156 0.481 RESID 14 (D): N 117.460 117.460 116.198 1.262 RESID 14 (D): H 7.361 7.361 7.603 -0.242 RESID 15 (R): N 124.164 124.164 123.654 0.510 RESID 15 (R): H 9.046 9.046 8.548 0.498 RESID 16 (H): N 116.137 116.137 110.318 5.819 RESID 16 (H): H 8.584 8.584 7.768 0.816 RESID 17 (S): N 112.589 112.589 115.877 -3.288 RESID 17 (S): H 7.574 7.574 7.489 0.085 RESID 19 (C): N 119.807 119.807 124.117 -4.310 RESID 19 (C): H 9.009 9.009 8.466 0.543 RESID 21 (G): N 110.508 110.508 107.717 2.791 RESID 21 (G): H 7.785 7.785 8.219 -0.434 RESID 22 (D): N 119.802 119.802 119.051 0.751 RESID 22 (D): H 8.494 8.494 8.427 0.067 RESID 23 (M): N 115.406 115.406 117.744 -2.338 RESID 23 (M): H 8.261 8.261 7.711 0.550 RESID 24 (F): N 115.472 115.472 118.376 -2.904 RESID 24 (F): H 7.299 7.299 7.821 -0.522 RESID 25 (K): N 121.000 121.000 122.726 -1.726 RESID 25 (K): H 8.510 8.510 8.519 -0.009 RESID 27 (V): N 115.590 115.590 115.687 -0.097 RESID 27 (V): H 9.150 9.150 8.987 0.163 RESID 28 (C): N 123.906 123.906 126.946 -3.040 RESID 28 (C): H 8.852 8.852 9.147 -0.295 RESID 30 (C): N 122.610 122.610 120.877 1.733 RESID 30 (C): H 8.580 8.580 8.715 -0.135 RESID 31 (F): N 121.139 121.139 121.129 0.010 RESID 31 (F): H 9.150 9.150 8.676 0.474 RESID 32 (Y): N 119.937 119.937 118.154 1.783 RESID 32 (Y): H 8.702 8.702 8.564 0.138 RESID 34 (E): N 119.274 119.274 116.175 3.099 RESID 34 (E): H 8.568 8.568 8.686 -0.118 RESID 35 (G): N 109.929 109.929 106.870 3.059 RESID 35 (G): H 8.320 8.320 8.320 0.000 RESID 36 (E): N 119.500 119.500 122.992 -3.492 RESID 36 (E): H 8.214 8.214 8.410 -0.196 RESID 37 (D): N 117.588 117.588 126.153 -8.565 RESID 37 (D): H 8.375 8.375 8.796 -0.421 RESID 38 (K): N 119.463 119.463 119.908 -0.445 RESID 38 (K): H 8.029 8.029 7.997 0.032 RESID 39 (T): N 114.995 114.995 114.113 0.882 RESID 39 (T): H 7.991 7.991 7.721 0.270 RESID 40 (E): N 124.542 124.542 124.770 -0.228 RESID 40 (E): H 8.428 8.428 8.345 0.083 RESID 43 (S): N 117.719 117.719 118.814 -1.095 RESID 43 (S): H 8.926 8.926 9.276 -0.350 RESID 44 (C): N 120.932 120.932 121.084 -0.152 RESID 44 (C): H 8.020 8.020 8.696 -0.676 RESID 46 (Q): N 120.637 120.637 120.334 0.303 RESID 46 (Q): H 8.926 8.926 8.644 0.282 RESID 49 (S): N 116.435 116.435 121.546 -5.111 RESID 49 (S): H 8.243 8.243 8.882 -0.639 RESID 50 (H): N 120.637 120.637 123.764 -3.127 RESID 50 (H): H 8.551 8.551 8.162 0.389 RESID 54 (E): N 121.083 121.083 119.869 1.214 RESID 54 (E): H 8.560 8.560 8.423 0.137 RESID 55 (K): N 120.503 120.503 119.706 0.797 RESID 55 (K): H 8.245 8.245 8.051 0.194 RESID 58 (D): N 124.070 124.070 123.251 0.819 RESID 58 (D): H 8.451 8.451 8.417 0.034 RESID 60 (A): N 124.605 124.605 123.625 0.980 RESID 60 (A): H 8.219 8.219 8.146 0.073 RESID 61 (K): N 120.318 120.318 123.719 -3.401 RESID 61 (K): H 8.224 8.224 8.284 -0.060 RESID 62 (T): N 115.120 115.120 117.202 -2.082 RESID 62 (T): H 8.144 8.144 8.346 -0.202 RESID 63 (T): N 116.833 116.833 118.864 -2.031 RESID 63 (T): H 8.117 8.117 8.579 -0.462 N HA C CA CB H RESID 7 (L): -0.262 ----- ----- ----- ----- -0.096 RESID 9 (H): 0.415 ----- ----- ----- ----- 0.553 RESID 10 (D): -3.931 ----- ----- ----- ----- -0.367 RESID 12 (S): 0.298 ----- ----- ----- ----- 0.341 RESID 13 (H): -0.336 ----- ----- ----- ----- 0.481 RESID 14 (D): 1.262 ----- ----- ----- ----- -0.242 RESID 15 (R): 0.510 ----- ----- ----- ----- 0.498 RESID 16 (H): 5.819 ----- ----- ----- ----- 0.816 RESID 17 (S): -3.288 ----- ----- ----- ----- 0.085 RESID 19 (C): -4.310 ----- ----- ----- ----- 0.543 RESID 21 (G): 2.791 ----- ----- ----- ----- -0.434 RESID 22 (D): 0.751 ----- ----- ----- ----- 0.067 RESID 23 (M): -2.338 ----- ----- ----- ----- 0.550 RESID 24 (F): -2.904 ----- ----- ----- ----- -0.522 RESID 25 (K): -1.726 ----- ----- ----- ----- -0.009 RESID 27 (V): -0.097 ----- ----- ----- ----- 0.163 RESID 28 (C): -3.040 ----- ----- ----- ----- -0.295 RESID 30 (C): 1.733 ----- ----- ----- ----- -0.135 RESID 31 (F): 0.010 ----- ----- ----- ----- 0.474 RESID 32 (Y): 1.783 ----- ----- ----- ----- 0.138 RESID 34 (E): 3.099 ----- ----- ----- ----- -0.118 RESID 35 (G): 3.059 ----- ----- ----- ----- 0.000 RESID 36 (E): -3.492 ----- ----- ----- ----- -0.196 RESID 37 (D): -8.565 ----- ----- ----- ----- -0.421 RESID 38 (K): -0.445 ----- ----- ----- ----- 0.032 RESID 39 (T): 0.882 ----- ----- ----- ----- 0.270 RESID 40 (E): -0.228 ----- ----- ----- ----- 0.083 RESID 43 (S): -1.095 ----- ----- ----- ----- -0.350 RESID 44 (C): -0.152 ----- ----- ----- ----- -0.676 RESID 46 (Q): 0.303 ----- ----- ----- ----- 0.282 RESID 49 (S): -5.111 ----- ----- ----- ----- -0.639 RESID 50 (H): -3.127 ----- ----- ----- ----- 0.389 RESID 54 (E): 1.214 ----- ----- ----- ----- 0.137 RESID 55 (K): 0.797 ----- ----- ----- ----- 0.194 RESID 58 (D): 0.819 ----- ----- ----- ----- 0.034 RESID 60 (A): 0.980 ----- ----- ----- ----- 0.073 RESID 61 (K): -3.401 ----- ----- ----- ----- -0.060 RESID 62 (T): -2.082 ----- ----- ----- ----- -0.202 RESID 63 (T): -2.031 ----- ----- ----- ----- -0.462 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 40 Average Difference: 0.534 +/- 2.743 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: 0.367 ppm Count: 40 Average Difference: -0.039 +/- 0.369 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.555 3.720 RESID 5 (T): H 9.086 9.086 8.550 0.536 RESID 7 (L): N 119.189 119.189 119.427 -0.238 RESID 7 (L): H 7.737 7.737 7.583 0.154 RESID 9 (H): N 117.475 117.475 116.991 0.484 RESID 9 (H): H 8.183 8.183 7.653 0.530 RESID 10 (D): N 119.603 119.603 123.643 -4.040 RESID 10 (D): H 8.412 8.412 8.787 -0.375 RESID 12 (S): N 118.626 118.626 118.340 0.286 RESID 12 (S): H 8.878 8.878 8.351 0.527 RESID 13 (H): N 117.163 117.163 118.665 -1.502 RESID 13 (H): H 8.637 8.637 7.885 0.752 RESID 14 (D): N 117.460 117.460 117.252 0.208 RESID 14 (D): H 7.361 7.361 7.830 -0.469 RESID 15 (R): N 124.164 124.164 123.707 0.457 RESID 15 (R): H 9.046 9.046 8.728 0.318 RESID 16 (H): N 116.137 116.137 114.558 1.579 RESID 16 (H): H 8.584 8.584 8.419 0.165 RESID 17 (S): N 112.589 112.589 114.888 -2.299 RESID 17 (S): H 7.574 7.574 7.971 -0.397 RESID 19 (C): N 119.807 119.807 121.577 -1.770 RESID 19 (C): H 9.009 9.009 8.396 0.613 RESID 21 (G): N 110.508 110.508 108.182 2.326 RESID 21 (G): H 7.785 7.785 7.764 0.021 RESID 22 (D): N 119.802 119.802 119.617 0.185 RESID 22 (D): H 8.494 8.494 8.624 -0.130 RESID 23 (M): N 115.406 115.406 115.151 0.255 RESID 23 (M): H 8.261 8.261 7.735 0.526 RESID 24 (F): N 115.472 115.472 121.609 -6.137 RESID 24 (F): H 7.299 7.299 7.655 -0.356 RESID 25 (K): N 121.000 121.000 123.545 -2.545 RESID 25 (K): H 8.510 8.510 8.600 -0.090 RESID 27 (V): N 115.590 115.590 116.209 -0.619 RESID 27 (V): H 9.150 9.150 9.075 0.075 RESID 28 (C): N 123.906 123.906 125.827 -1.921 RESID 28 (C): H 8.852 8.852 9.193 -0.341 RESID 30 (C): N 122.610 122.610 122.217 0.393 RESID 30 (C): H 8.580 8.580 8.797 -0.217 RESID 31 (F): N 121.139 121.139 120.415 0.724 RESID 31 (F): H 9.150 9.150 8.473 0.677 RESID 32 (Y): N 119.937 119.937 117.804 2.133 RESID 32 (Y): H 8.702 8.702 8.500 0.202 RESID 34 (E): N 119.274 119.274 117.502 1.772 RESID 34 (E): H 8.568 8.568 8.496 0.072 RESID 35 (G): N 109.929 109.929 107.112 2.817 RESID 35 (G): H 8.320 8.320 7.665 0.655 RESID 36 (E): N 119.500 119.500 118.451 1.049 RESID 36 (E): H 8.214 8.214 8.316 -0.102 RESID 37 (D): N 117.588 117.588 120.651 -3.063 RESID 37 (D): H 8.375 8.375 8.460 -0.085 RESID 38 (K): N 119.463 119.463 118.731 0.732 RESID 38 (K): H 8.029 8.029 7.544 0.485 RESID 39 (T): N 114.995 114.995 113.531 1.464 RESID 39 (T): H 7.991 7.991 8.037 -0.046 RESID 40 (E): N 124.542 124.542 120.080 4.462 RESID 40 (E): H 8.428 8.428 8.426 0.002 RESID 43 (S): N 117.719 117.719 119.519 -1.800 RESID 43 (S): H 8.926 8.926 9.200 -0.274 RESID 44 (C): N 120.932 120.932 121.336 -0.404 RESID 44 (C): H 8.020 8.020 8.730 -0.710 RESID 46 (Q): N 120.637 120.637 120.555 0.082 RESID 46 (Q): H 8.926 8.926 8.646 0.280 RESID 49 (S): N 116.435 116.435 114.790 1.645 RESID 49 (S): H 8.243 8.243 8.333 -0.090 RESID 50 (H): N 120.637 120.637 119.469 1.168 RESID 50 (H): H 8.551 8.551 7.649 0.902 RESID 54 (E): N 121.083 121.083 120.628 0.455 RESID 54 (E): H 8.560 8.560 8.437 0.123 RESID 55 (K): N 120.503 120.503 125.901 -5.398 RESID 55 (K): H 8.245 8.245 8.301 -0.056 RESID 58 (D): N 124.070 124.070 127.982 -3.912 RESID 58 (D): H 8.451 8.451 8.452 -0.001 RESID 60 (A): N 124.605 124.605 126.786 -2.181 RESID 60 (A): H 8.219 8.219 8.374 -0.155 RESID 61 (K): N 120.318 120.318 119.123 1.195 RESID 61 (K): H 8.224 8.224 8.365 -0.141 RESID 62 (T): N 115.120 115.120 113.745 1.375 RESID 62 (T): H 8.144 8.144 8.304 -0.160 RESID 63 (T): N 116.833 116.833 116.679 0.154 RESID 63 (T): H 8.117 8.117 8.360 -0.243 N HA C CA CB H RESID 7 (L): -0.238 ----- ----- ----- ----- 0.154 RESID 9 (H): 0.484 ----- ----- ----- ----- 0.530 RESID 10 (D): -4.040 ----- ----- ----- ----- -0.375 RESID 12 (S): 0.286 ----- ----- ----- ----- 0.527 RESID 13 (H): -1.502 ----- ----- ----- ----- 0.752 RESID 14 (D): 0.208 ----- ----- ----- ----- -0.469 RESID 15 (R): 0.457 ----- ----- ----- ----- 0.318 RESID 16 (H): 1.579 ----- ----- ----- ----- 0.165 RESID 17 (S): -2.299 ----- ----- ----- ----- -0.397 RESID 19 (C): -1.770 ----- ----- ----- ----- 0.613 RESID 21 (G): 2.326 ----- ----- ----- ----- 0.021 RESID 22 (D): 0.185 ----- ----- ----- ----- -0.130 RESID 23 (M): 0.255 ----- ----- ----- ----- 0.526 RESID 24 (F): -6.137 ----- ----- ----- ----- -0.356 RESID 25 (K): -2.545 ----- ----- ----- ----- -0.090 RESID 27 (V): -0.619 ----- ----- ----- ----- 0.075 RESID 28 (C): -1.921 ----- ----- ----- ----- -0.341 RESID 30 (C): 0.393 ----- ----- ----- ----- -0.217 RESID 31 (F): 0.724 ----- ----- ----- ----- 0.677 RESID 32 (Y): 2.133 ----- ----- ----- ----- 0.202 RESID 34 (E): 1.772 ----- ----- ----- ----- 0.072 RESID 35 (G): 2.817 ----- ----- ----- ----- 0.655 RESID 36 (E): 1.049 ----- ----- ----- ----- -0.102 RESID 37 (D): -3.063 ----- ----- ----- ----- -0.085 RESID 38 (K): 0.732 ----- ----- ----- ----- 0.485 RESID 39 (T): 1.464 ----- ----- ----- ----- -0.046 RESID 40 (E): 4.462 ----- ----- ----- ----- 0.002 RESID 43 (S): -1.800 ----- ----- ----- ----- -0.274 RESID 44 (C): -0.404 ----- ----- ----- ----- -0.710 RESID 46 (Q): 0.082 ----- ----- ----- ----- 0.280 RESID 49 (S): 1.645 ----- ----- ----- ----- -0.090 RESID 50 (H): 1.168 ----- ----- ----- ----- 0.902 RESID 54 (E): 0.455 ----- ----- ----- ----- 0.123 RESID 55 (K): -5.398 ----- ----- ----- ----- -0.056 RESID 58 (D): -3.912 ----- ----- ----- ----- -0.001 RESID 60 (A): -2.181 ----- ----- ----- ----- -0.155 RESID 61 (K): 1.195 ----- ----- ----- ----- -0.141 RESID 62 (T): 1.375 ----- ----- ----- ----- -0.160 RESID 63 (T): 0.154 ----- ----- ----- ----- -0.243 DATA CS_STAT_INFO N RMS: 2.276 ppm Count: 40 Average Difference: 0.168 +/- 2.299 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: 0.383 ppm Count: 40 Average Difference: -0.079 +/- 0.379 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (T): N 121.275 121.275 117.239 4.036 RESID 5 (T): H 9.086 9.086 8.561 0.525 RESID 7 (L): N 119.189 119.189 119.266 -0.077 RESID 7 (L): H 7.737 7.737 7.546 0.191 RESID 9 (H): N 117.475 117.475 116.580 0.895 RESID 9 (H): H 8.183 8.183 7.729 0.454 RESID 10 (D): N 119.603 119.603 123.255 -3.652 RESID 10 (D): H 8.412 8.412 8.786 -0.374 RESID 12 (S): N 118.626 118.626 118.900 -0.274 RESID 12 (S): H 8.878 8.878 8.446 0.432 RESID 13 (H): N 117.163 117.163 117.624 -0.461 RESID 13 (H): H 8.637 8.637 8.322 0.315 RESID 14 (D): N 117.460 117.460 117.248 0.212 RESID 14 (D): H 7.361 7.361 7.831 -0.470 RESID 15 (R): N 124.164 124.164 123.746 0.418 RESID 15 (R): H 9.046 9.046 8.784 0.262 RESID 16 (H): N 116.137 116.137 114.292 1.845 RESID 16 (H): H 8.584 8.584 8.278 0.306 RESID 17 (S): N 112.589 112.589 115.479 -2.890 RESID 17 (S): H 7.574 7.574 7.857 -0.283 RESID 19 (C): N 119.807 119.807 120.329 -0.522 RESID 19 (C): H 9.009 9.009 8.368 0.641 RESID 21 (G): N 110.508 110.508 108.445 2.063 RESID 21 (G): H 7.785 7.785 7.897 -0.112 RESID 22 (D): N 119.802 119.802 119.838 -0.036 RESID 22 (D): H 8.494 8.494 8.410 0.084 RESID 23 (M): N 115.406 115.406 117.744 -2.338 RESID 23 (M): H 8.261 8.261 7.596 0.665 RESID 24 (F): N 115.472 115.472 117.919 -2.447 RESID 24 (F): H 7.299 7.299 7.637 -0.338 RESID 25 (K): N 121.000 121.000 122.427 -1.427 RESID 25 (K): H 8.510 8.510 7.487 1.023 RESID 27 (V): N 115.590 115.590 117.019 -1.429 RESID 27 (V): H 9.150 9.150 9.165 -0.015 RESID 28 (C): N 123.906 123.906 125.799 -1.893 RESID 28 (C): H 8.852 8.852 9.025 -0.173 RESID 30 (C): N 122.610 122.610 122.393 0.217 RESID 30 (C): H 8.580 8.580 8.848 -0.268 RESID 31 (F): N 121.139 121.139 121.084 0.055 RESID 31 (F): H 9.150 9.150 8.309 0.841 RESID 32 (Y): N 119.937 119.937 118.412 1.525 RESID 32 (Y): H 8.702 8.702 8.677 0.025 RESID 34 (E): N 119.274 119.274 116.820 2.454 RESID 34 (E): H 8.568 8.568 8.733 -0.165 RESID 35 (G): N 109.929 109.929 107.407 2.522 RESID 35 (G): H 8.320 8.320 8.275 0.045 RESID 36 (E): N 119.500 119.500 123.320 -3.820 RESID 36 (E): H 8.214 8.214 7.862 0.352 RESID 37 (D): N 117.588 117.588 118.513 -0.925 RESID 37 (D): H 8.375 8.375 8.739 -0.364 RESID 38 (K): N 119.463 119.463 119.602 -0.139 RESID 38 (K): H 8.029 8.029 7.544 0.485 RESID 39 (T): N 114.995 114.995 114.448 0.547 RESID 39 (T): H 7.991 7.991 8.072 -0.081 RESID 40 (E): N 124.542 124.542 121.087 3.455 RESID 40 (E): H 8.428 8.428 8.480 -0.052 RESID 43 (S): N 117.719 117.719 118.765 -1.046 RESID 43 (S): H 8.926 8.926 9.196 -0.270 RESID 44 (C): N 120.932 120.932 121.256 -0.324 RESID 44 (C): H 8.020 8.020 8.694 -0.674 RESID 46 (Q): N 120.637 120.637 120.353 0.284 RESID 46 (Q): H 8.926 8.926 8.716 0.210 RESID 49 (S): N 116.435 116.435 117.161 -0.726 RESID 49 (S): H 8.243 8.243 7.992 0.251 RESID 50 (H): N 120.637 120.637 120.476 0.161 RESID 50 (H): H 8.551 8.551 8.914 -0.363 RESID 54 (E): N 121.083 121.083 120.936 0.147 RESID 54 (E): H 8.560 8.560 8.398 0.162 RESID 55 (K): N 120.503 120.503 118.304 2.199 RESID 55 (K): H 8.245 8.245 7.744 0.501 RESID 58 (D): N 124.070 124.070 130.052 -5.982 RESID 58 (D): H 8.451 8.451 8.542 -0.091 RESID 60 (A): N 124.605 124.605 126.841 -2.236 RESID 60 (A): H 8.219 8.219 8.427 -0.208 RESID 61 (K): N 120.318 120.318 121.503 -1.185 RESID 61 (K): H 8.224 8.224 8.548 -0.324 RESID 62 (T): N 115.120 115.120 119.170 -4.050 RESID 62 (T): H 8.144 8.144 8.524 -0.380 RESID 63 (T): N 116.833 116.833 120.219 -3.386 RESID 63 (T): H 8.117 8.117 8.377 -0.260 N HA C CA CB H RESID 7 (L): -0.077 ----- ----- ----- ----- 0.191 RESID 9 (H): 0.895 ----- ----- ----- ----- 0.454 RESID 10 (D): -3.652 ----- ----- ----- ----- -0.374 RESID 12 (S): -0.274 ----- ----- ----- ----- 0.432 RESID 13 (H): -0.461 ----- ----- ----- ----- 0.315 RESID 14 (D): 0.212 ----- ----- ----- ----- -0.470 RESID 15 (R): 0.418 ----- ----- ----- ----- 0.262 RESID 16 (H): 1.845 ----- ----- ----- ----- 0.306 RESID 17 (S): -2.890 ----- ----- ----- ----- -0.283 RESID 19 (C): -0.522 ----- ----- ----- ----- 0.641 RESID 21 (G): 2.063 ----- ----- ----- ----- -0.112 RESID 22 (D): -0.036 ----- ----- ----- ----- 0.084 RESID 23 (M): -2.338 ----- ----- ----- ----- 0.665 RESID 24 (F): -2.447 ----- ----- ----- ----- -0.338 RESID 25 (K): -1.427 ----- ----- ----- ----- 1.023 RESID 27 (V): -1.429 ----- ----- ----- ----- -0.015 RESID 28 (C): -1.893 ----- ----- ----- ----- -0.173 RESID 30 (C): 0.217 ----- ----- ----- ----- -0.268 RESID 31 (F): 0.055 ----- ----- ----- ----- 0.841 RESID 32 (Y): 1.525 ----- ----- ----- ----- 0.025 RESID 34 (E): 2.454 ----- ----- ----- ----- -0.165 RESID 35 (G): 2.522 ----- ----- ----- ----- 0.045 RESID 36 (E): -3.820 ----- ----- ----- ----- 0.352 RESID 37 (D): -0.925 ----- ----- ----- ----- -0.364 RESID 38 (K): -0.139 ----- ----- ----- ----- 0.485 RESID 39 (T): 0.547 ----- ----- ----- ----- -0.081 RESID 40 (E): 3.455 ----- ----- ----- ----- -0.052 RESID 43 (S): -1.046 ----- ----- ----- ----- -0.270 RESID 44 (C): -0.324 ----- ----- ----- ----- -0.674 RESID 46 (Q): 0.284 ----- ----- ----- ----- 0.210 RESID 49 (S): -0.726 ----- ----- ----- ----- 0.251 RESID 50 (H): 0.161 ----- ----- ----- ----- -0.363 RESID 54 (E): 0.147 ----- ----- ----- ----- 0.162 RESID 55 (K): 2.199 ----- ----- ----- ----- 0.501 RESID 58 (D): -5.982 ----- ----- ----- ----- -0.091 RESID 60 (A): -2.236 ----- ----- ----- ----- -0.208 RESID 61 (K): -1.185 ----- ----- ----- ----- -0.324 RESID 62 (T): -4.050 ----- ----- ----- ----- -0.380 RESID 63 (T): -3.386 ----- ----- ----- ----- -0.260 DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 40 Average Difference: 0.456 +/- 2.132 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: 0.393 ppm Count: 40 Average Difference: -0.063 +/- 0.393 ppm