For BMRB entry 19230: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.844 110.844 112.230 -1.386 RESID 2 (G): H 8.891 8.891 8.887 0.004 RESID 3 (S): N 115.464 115.464 119.737 -4.273 RESID 3 (S): HA 4.235 4.235 4.667 -0.432 RESID 3 (S): H 8.320 8.320 8.549 -0.229 RESID 4 (G): N 107.189 107.189 108.890 -1.701 RESID 4 (G): H 8.571 8.571 7.949 0.622 RESID 5 (A): N 122.629 122.629 122.189 0.440 RESID 5 (A): HA 3.585 3.585 4.506 -0.921 RESID 5 (A): H 9.225 9.225 8.494 0.731 RESID 6 (S): N 119.024 119.024 118.725 0.299 RESID 6 (S): HA 4.127 4.127 4.368 -0.241 RESID 6 (S): H 8.291 8.291 8.356 -0.065 RESID 7 (K): N 127.760 127.760 119.990 7.770 RESID 7 (K): HA 4.266 4.266 4.516 -0.250 RESID 7 (K): H 8.321 8.321 8.318 0.003 RESID 8 (A): N 125.595 125.595 123.529 2.066 RESID 8 (A): HA 4.219 4.219 4.508 -0.289 RESID 8 (A): H 8.200 8.200 7.640 0.560 RESID 10 (T): N 111.647 111.647 115.569 -3.922 RESID 10 (T): HA 4.080 4.080 4.539 -0.459 RESID 10 (T): H 8.107 8.107 8.630 -0.523 RESID 11 (S): N 115.520 115.520 116.519 -0.999 RESID 11 (S): HA 4.157 4.157 4.846 -0.689 RESID 11 (S): H 8.216 8.216 7.756 0.460 RESID 12 (F): N 123.128 123.128 123.597 -0.469 RESID 12 (F): HA 4.018 4.018 4.120 -0.102 RESID 12 (F): H 8.877 8.877 8.774 0.103 RESID 13 (A): N 123.710 123.710 118.326 5.384 RESID 13 (A): HA 4.157 4.157 4.445 -0.288 RESID 13 (A): H 8.068 8.068 8.547 -0.479 RESID 14 (E): N 122.703 122.703 120.313 2.390 RESID 14 (E): HA 4.142 4.142 4.038 0.104 RESID 14 (E): H 7.934 7.934 7.926 0.008 RESID 15 (Y): N 116.589 116.589 120.174 -3.585 RESID 15 (Y): HA 4.343 4.343 4.209 0.134 RESID 15 (Y): H 7.394 7.394 8.179 -0.785 RESID 16 (W): N 118.490 118.490 118.867 -0.377 RESID 16 (W): HA 4.034 4.034 4.328 -0.294 RESID 16 (W): H 7.996 7.996 8.390 -0.394 RESID 17 (N): N 110.763 110.763 119.247 -8.484 RESID 17 (N): HA 4.328 4.328 4.390 -0.062 RESID 17 (N): H 8.470 8.470 7.692 0.778 RESID 18 (L): N 111.233 111.233 119.740 -8.507 RESID 18 (L): HA 3.771 3.771 4.035 -0.264 RESID 18 (L): H 8.449 8.449 7.875 0.574 RESID 19 (L): N 113.116 113.116 119.011 -5.895 RESID 19 (L): HA 4.018 4.018 4.023 -0.005 RESID 19 (L): H 7.456 7.456 7.634 -0.178 RESID 20 (S): N 111.251 111.251 113.092 -1.841 RESID 20 (S): HA 3.972 3.972 3.963 0.009 RESID 20 (S): H 8.003 8.003 7.361 0.642 RESID 21 (A): N 123.375 123.375 125.520 -2.145 RESID 21 (A): HA 4.111 4.111 4.167 -0.056 RESID 21 (A): H 7.442 7.442 7.689 -0.247 RESID 22 (G): N 106.566 106.566 111.030 -4.464 RESID 22 (G): H 7.879 7.879 8.567 -0.688 RESID 23 (G): N 107.532 107.532 109.817 -2.285 RESID 23 (G): H 8.033 8.033 7.768 0.265 RESID 24 (V): N 117.804 117.804 121.754 -3.950 RESID 24 (V): HA 3.987 3.987 4.275 -0.288 RESID 24 (V): H 7.950 7.950 7.976 -0.026 RESID 26 (P): HA 4.420 4.420 4.617 -0.197 RESID 27 (K): N 120.668 120.668 115.736 4.932 RESID 27 (K): HA 4.096 4.096 3.771 0.325 RESID 27 (K): H 8.125 8.125 8.092 0.033 RESID 28 (I): N 121.619 121.619 117.776 3.843 RESID 28 (I): HA 4.204 4.204 3.975 0.229 RESID 28 (I): H 7.550 7.550 7.731 -0.181 RESID 29 (L): N 128.057 128.057 122.761 5.296 RESID 29 (L): HA 4.358 4.358 4.406 -0.048 RESID 29 (L): H 8.593 8.593 8.191 0.402 RESID 30 (Q): N 126.353 126.353 120.184 6.169 RESID 30 (Q): HA 4.358 4.358 4.336 0.022 RESID 30 (Q): H 8.817 8.817 7.791 1.026 RESID 31 (R): N 127.641 127.641 125.784 1.857 RESID 31 (R): HA 4.266 4.266 4.269 -0.003 RESID 31 (R): H 8.659 8.659 8.487 0.172 RESID 33 (R): N 117.135 117.135 118.307 -1.172 RESID 33 (R): HA 4.575 4.575 4.465 0.110 RESID 33 (R): H 7.952 7.952 8.288 -0.336 RESID 34 (R): N 117.368 117.368 119.848 -2.480 RESID 34 (R): HA 4.266 4.266 4.376 -0.110 RESID 34 (R): H 9.221 9.221 8.348 0.873 RESID 35 (D): N 124.250 124.250 116.352 7.898 RESID 35 (D): HA 4.559 4.559 4.734 -0.175 RESID 35 (D): H 9.062 9.062 8.527 0.535 RESID 36 (S): N 111.255 111.255 115.849 -4.594 RESID 36 (S): HA 3.957 3.957 4.220 -0.263 RESID 36 (S): H 8.009 8.009 8.241 -0.232 RESID 37 (D): N 120.379 120.379 120.047 0.332 RESID 37 (D): HA 4.374 4.374 4.569 -0.196 RESID 37 (D): H 7.592 7.592 8.313 -0.721 RESID 39 (P): HA 4.670 4.670 4.496 0.174 RESID 40 (G): N 107.269 107.269 112.431 -5.162 RESID 40 (G): H 8.425 8.425 8.814 -0.389 RESID 41 (A): N 125.640 125.640 123.780 1.860 RESID 41 (A): HA 4.219 4.219 4.475 -0.256 RESID 41 (A): H 8.198 8.198 7.876 0.322 RESID 43 (I): N 114.105 114.105 114.584 -0.479 RESID 43 (I): HA 4.250 4.250 4.334 -0.084 RESID 43 (I): H 8.879 8.879 7.859 1.020 RESID 45 (R): N 128.339 128.339 125.411 2.928 RESID 45 (R): HA 4.111 4.111 4.173 -0.062 RESID 45 (R): H 7.988 7.988 8.035 -0.047 RESID 46 (G): N 108.569 108.569 110.546 -1.977 RESID 46 (G): H 8.891 8.891 9.020 -0.129 RESID 47 (N): N 115.750 115.750 118.170 -2.420 RESID 47 (N): HA 4.482 4.482 4.735 -0.253 RESID 47 (N): H 7.648 7.648 7.934 -0.286 RESID 48 (G): N 107.292 107.292 105.582 1.710 RESID 48 (G): H 8.275 8.275 8.338 -0.063 RESID 49 (Y): N 116.570 116.570 118.563 -1.993 RESID 49 (Y): HA 5.054 5.054 5.148 -0.094 RESID 49 (Y): H 7.170 7.170 7.597 -0.427 N HA C CA CB H RESID 3 (S): -4.273 -0.432 ----- ----- ----- -0.229 RESID 4 (G): -1.701 ----- ----- ----- ----- 0.622 RESID 5 (A): 0.440 -0.921 ----- ----- ----- 0.731 RESID 6 (S): 0.299 -0.241 ----- ----- ----- -0.065 RESID 7 (K): 7.770 -0.250 ----- ----- ----- 0.003 RESID 8 (A): 2.066 -0.289 ----- ----- ----- 0.560 RESID 10 (T): -3.922 -0.459 ----- ----- ----- -0.523 RESID 11 (S): -0.999 -0.689 ----- ----- ----- 0.460 RESID 12 (F): -0.469 -0.102 ----- ----- ----- 0.103 RESID 13 (A): 5.384 -0.288 ----- ----- ----- -0.479 RESID 14 (E): 2.390 0.104 ----- ----- ----- 0.008 RESID 15 (Y): -3.585 0.134 ----- ----- ----- -0.785 RESID 16 (W): -0.377 -0.294 ----- ----- ----- -0.394 RESID 17 (N): -8.484 -0.062 ----- ----- ----- 0.778 RESID 18 (L): -8.507 -0.264 ----- ----- ----- 0.574 RESID 19 (L): -5.895 -0.005 ----- ----- ----- -0.178 RESID 20 (S): -1.841 0.009 ----- ----- ----- 0.642 RESID 21 (A): -2.145 -0.056 ----- ----- ----- -0.247 RESID 22 (G): -4.464 ----- ----- ----- ----- -0.688 RESID 23 (G): -2.285 ----- ----- ----- ----- 0.265 RESID 24 (V): -3.950 -0.288 ----- ----- ----- -0.026 RESID 26 (P): ----- -0.197 ----- ----- ----- ----- RESID 27 (K): 4.932 0.325 ----- ----- ----- 0.033 RESID 28 (I): 3.843 0.229 ----- ----- ----- -0.181 RESID 29 (L): 5.296 -0.048 ----- ----- ----- 0.402 RESID 30 (Q): 6.169 0.022 ----- ----- ----- 1.026 RESID 31 (R): 1.857 -0.003 ----- ----- ----- 0.172 RESID 33 (R): -1.172 0.110 ----- ----- ----- -0.336 RESID 34 (R): -2.480 -0.110 ----- ----- ----- 0.873 RESID 35 (D): 7.898 -0.175 ----- ----- ----- 0.535 RESID 36 (S): -4.594 -0.263 ----- ----- ----- -0.232 RESID 37 (D): 0.332 -0.196 ----- ----- ----- -0.721 RESID 39 (P): ----- 0.174 ----- ----- ----- ----- RESID 40 (G): -5.162 ----- ----- ----- ----- -0.389 RESID 41 (A): 1.860 -0.256 ----- ----- ----- 0.322 RESID 43 (I): -0.479 -0.084 ----- ----- ----- 1.020 RESID 45 (R): 2.928 -0.062 ----- ----- ----- -0.047 RESID 46 (G): -1.977 ----- ----- ----- ----- -0.129 RESID 47 (N): -2.420 -0.253 ----- ----- ----- -0.286 RESID 48 (G): 1.710 ----- ----- ----- ----- -0.063 RESID 49 (Y): -1.993 -0.094 ----- ----- ----- -0.427 DATA CS_STAT_INFO N RMS: 3.986 ppm Count: 40 Average Difference: 0.485 +/- 4.007 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 49 Average Difference: 0.105 +/- 0.257 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: 0.484 ppm Count: 40 Average Difference: -0.068 +/- 0.485 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.844 110.844 107.669 3.175 RESID 2 (G): H 8.891 8.891 8.702 0.189 RESID 3 (S): N 115.464 115.464 114.698 0.766 RESID 3 (S): HA 4.235 4.235 4.783 -0.548 RESID 3 (S): H 8.320 8.320 8.247 0.073 RESID 4 (G): N 107.189 107.189 108.512 -1.323 RESID 4 (G): H 8.571 8.571 7.329 1.242 RESID 5 (A): N 122.629 122.629 121.948 0.681 RESID 5 (A): HA 3.585 3.585 4.328 -0.743 RESID 5 (A): H 9.225 9.225 8.316 0.909 RESID 6 (S): N 119.024 119.024 121.671 -2.647 RESID 6 (S): HA 4.127 4.127 4.260 -0.133 RESID 6 (S): H 8.291 8.291 8.690 -0.399 RESID 7 (K): N 127.760 127.760 118.211 9.549 RESID 7 (K): HA 4.266 4.266 4.456 -0.190 RESID 7 (K): H 8.321 8.321 7.771 0.550 RESID 8 (A): N 125.595 125.595 123.299 2.296 RESID 8 (A): HA 4.219 4.219 4.245 -0.026 RESID 8 (A): H 8.200 8.200 7.464 0.736 RESID 10 (T): N 111.647 111.647 117.394 -5.747 RESID 10 (T): HA 4.080 4.080 4.627 -0.547 RESID 10 (T): H 8.107 8.107 8.164 -0.057 RESID 11 (S): N 115.520 115.520 116.206 -0.686 RESID 11 (S): HA 4.157 4.157 4.886 -0.729 RESID 11 (S): H 8.216 8.216 7.787 0.429 RESID 12 (F): N 123.128 123.128 124.472 -1.344 RESID 12 (F): HA 4.018 4.018 4.129 -0.111 RESID 12 (F): H 8.877 8.877 8.729 0.148 RESID 13 (A): N 123.710 123.710 119.523 4.187 RESID 13 (A): HA 4.157 4.157 4.179 -0.022 RESID 13 (A): H 8.068 8.068 8.244 -0.176 RESID 14 (E): N 122.703 122.703 119.576 3.127 RESID 14 (E): HA 4.142 4.142 4.139 0.003 RESID 14 (E): H 7.934 7.934 8.617 -0.683 RESID 15 (Y): N 116.589 116.589 119.085 -2.496 RESID 15 (Y): HA 4.343 4.343 4.334 0.009 RESID 15 (Y): H 7.394 7.394 7.833 -0.439 RESID 16 (W): N 118.490 118.490 120.937 -2.447 RESID 16 (W): HA 4.034 4.034 4.215 -0.181 RESID 16 (W): H 7.996 7.996 7.482 0.514 RESID 17 (N): N 110.763 110.763 117.765 -7.002 RESID 17 (N): HA 4.328 4.328 4.225 0.103 RESID 17 (N): H 8.470 8.470 8.227 0.243 RESID 18 (L): N 111.233 111.233 119.018 -7.785 RESID 18 (L): HA 3.771 3.771 4.270 -0.499 RESID 18 (L): H 8.449 8.449 7.865 0.584 RESID 19 (L): N 113.116 113.116 122.033 -8.917 RESID 19 (L): HA 4.018 4.018 4.568 -0.550 RESID 19 (L): H 7.456 7.456 7.668 -0.212 RESID 20 (S): N 111.251 111.251 114.553 -3.302 RESID 20 (S): HA 3.972 3.972 3.972 0.000 RESID 20 (S): H 8.003 8.003 7.499 0.504 RESID 21 (A): N 123.375 123.375 126.594 -3.219 RESID 21 (A): HA 4.111 4.111 4.378 -0.267 RESID 21 (A): H 7.442 7.442 7.874 -0.432 RESID 22 (G): N 106.566 106.566 110.894 -4.328 RESID 22 (G): H 7.879 7.879 8.259 -0.380 RESID 23 (G): N 107.532 107.532 109.686 -2.154 RESID 23 (G): H 8.033 8.033 7.632 0.401 RESID 24 (V): N 117.804 117.804 121.351 -3.547 RESID 24 (V): HA 3.987 3.987 4.154 -0.167 RESID 24 (V): H 7.950 7.950 8.037 -0.087 RESID 26 (P): HA 4.420 4.420 4.361 0.059 RESID 27 (K): N 120.668 120.668 114.693 5.975 RESID 27 (K): HA 4.096 4.096 4.052 0.044 RESID 27 (K): H 8.125 8.125 8.097 0.028 RESID 28 (I): N 121.619 121.619 117.321 4.298 RESID 28 (I): HA 4.204 4.204 4.270 -0.066 RESID 28 (I): H 7.550 7.550 8.105 -0.555 RESID 29 (L): N 128.057 128.057 119.150 8.907 RESID 29 (L): HA 4.358 4.358 4.317 0.041 RESID 29 (L): H 8.593 8.593 8.127 0.466 RESID 30 (Q): N 126.353 126.353 120.777 5.576 RESID 30 (Q): HA 4.358 4.358 4.202 0.156 RESID 30 (Q): H 8.817 8.817 7.874 0.943 RESID 31 (R): N 127.641 127.641 126.777 0.864 RESID 31 (R): HA 4.266 4.266 4.698 -0.432 RESID 31 (R): H 8.659 8.659 8.480 0.179 RESID 33 (R): N 117.135 117.135 118.916 -1.781 RESID 33 (R): HA 4.575 4.575 4.506 0.069 RESID 33 (R): H 7.952 7.952 8.235 -0.283 RESID 34 (R): N 117.368 117.368 118.408 -1.040 RESID 34 (R): HA 4.266 4.266 4.500 -0.234 RESID 34 (R): H 9.221 9.221 8.467 0.754 RESID 35 (D): N 124.250 124.250 118.480 5.770 RESID 35 (D): HA 4.559 4.559 4.650 -0.091 RESID 35 (D): H 9.062 9.062 8.604 0.458 RESID 36 (S): N 111.255 111.255 114.735 -3.480 RESID 36 (S): HA 3.957 3.957 4.310 -0.353 RESID 36 (S): H 8.009 8.009 8.445 -0.436 RESID 37 (D): N 120.379 120.379 119.263 1.116 RESID 37 (D): HA 4.374 4.374 4.760 -0.386 RESID 37 (D): H 7.592 7.592 7.749 -0.157 RESID 39 (P): HA 4.670 4.670 4.257 0.413 RESID 40 (G): N 107.269 107.269 113.513 -6.244 RESID 40 (G): H 8.425 8.425 8.665 -0.240 RESID 41 (A): N 125.640 125.640 122.465 3.175 RESID 41 (A): HA 4.219 4.219 4.432 -0.213 RESID 41 (A): H 8.198 8.198 7.727 0.471 RESID 43 (I): N 114.105 114.105 118.852 -4.747 RESID 43 (I): HA 4.250 4.250 4.373 -0.123 RESID 43 (I): H 8.879 8.879 7.631 1.248 RESID 45 (R): N 128.339 128.339 127.447 0.892 RESID 45 (R): HA 4.111 4.111 4.168 -0.057 RESID 45 (R): H 7.988 7.988 8.145 -0.157 RESID 46 (G): N 108.569 108.569 112.848 -4.279 RESID 46 (G): H 8.891 8.891 9.099 -0.208 RESID 47 (N): N 115.750 115.750 118.928 -3.178 RESID 47 (N): HA 4.482 4.482 4.520 -0.038 RESID 47 (N): H 7.648 7.648 8.018 -0.369 RESID 48 (G): N 107.292 107.292 102.005 5.287 RESID 48 (G): H 8.275 8.275 7.937 0.338 RESID 49 (Y): N 116.570 116.570 116.143 0.427 RESID 49 (Y): HA 5.054 5.054 5.169 -0.115 RESID 49 (Y): H 7.170 7.170 7.464 -0.294 N HA C CA CB H RESID 3 (S): 0.766 -0.548 ----- ----- ----- 0.073 RESID 4 (G): -1.323 ----- ----- ----- ----- 1.242 RESID 5 (A): 0.681 -0.743 ----- ----- ----- 0.909 RESID 6 (S): -2.647 -0.133 ----- ----- ----- -0.399 RESID 7 (K): 9.549 -0.190 ----- ----- ----- 0.550 RESID 8 (A): 2.296 -0.026 ----- ----- ----- 0.736 RESID 10 (T): -5.747 -0.547 ----- ----- ----- -0.057 RESID 11 (S): -0.686 -0.729 ----- ----- ----- 0.429 RESID 12 (F): -1.344 -0.111 ----- ----- ----- 0.148 RESID 13 (A): 4.187 -0.022 ----- ----- ----- -0.176 RESID 14 (E): 3.127 0.003 ----- ----- ----- -0.683 RESID 15 (Y): -2.496 0.009 ----- ----- ----- -0.439 RESID 16 (W): -2.447 -0.181 ----- ----- ----- 0.514 RESID 17 (N): -7.002 0.103 ----- ----- ----- 0.243 RESID 18 (L): -7.785 -0.499 ----- ----- ----- 0.584 RESID 19 (L): -8.917 -0.550 ----- ----- ----- -0.212 RESID 20 (S): -3.302 0.000 ----- ----- ----- 0.504 RESID 21 (A): -3.219 -0.267 ----- ----- ----- -0.432 RESID 22 (G): -4.328 ----- ----- ----- ----- -0.380 RESID 23 (G): -2.154 ----- ----- ----- ----- 0.401 RESID 24 (V): -3.547 -0.167 ----- ----- ----- -0.087 RESID 26 (P): ----- 0.059 ----- ----- ----- ----- RESID 27 (K): 5.975 0.044 ----- ----- ----- 0.028 RESID 28 (I): 4.298 -0.066 ----- ----- ----- -0.555 RESID 29 (L): 8.907 0.041 ----- ----- ----- 0.466 RESID 30 (Q): 5.576 0.156 ----- ----- ----- 0.943 RESID 31 (R): 0.864 -0.432 ----- ----- ----- 0.179 RESID 33 (R): -1.781 0.069 ----- ----- ----- -0.283 RESID 34 (R): -1.040 -0.234 ----- ----- ----- 0.754 RESID 35 (D): 5.770 -0.091 ----- ----- ----- 0.458 RESID 36 (S): -3.480 -0.353 ----- ----- ----- -0.436 RESID 37 (D): 1.116 -0.386 ----- ----- ----- -0.157 RESID 39 (P): ----- 0.413 ----- ----- ----- ----- RESID 40 (G): -6.244 ----- ----- ----- ----- -0.240 RESID 41 (A): 3.175 -0.213 ----- ----- ----- 0.471 RESID 43 (I): -4.747 -0.123 ----- ----- ----- 1.248 RESID 45 (R): 0.892 -0.057 ----- ----- ----- -0.157 RESID 46 (G): -4.279 ----- ----- ----- ----- -0.208 RESID 47 (N): -3.178 -0.038 ----- ----- ----- -0.369 RESID 48 (G): 5.287 ----- ----- ----- ----- 0.338 RESID 49 (Y): 0.427 -0.115 ----- ----- ----- -0.294 DATA CS_STAT_INFO N RMS: 4.424 ppm Count: 40 Average Difference: 0.391 +/- 4.462 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 49 Average Difference: 0.112 +/- 0.265 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: 0.513 ppm Count: 40 Average Difference: -0.146 +/- 0.498 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.844 110.844 112.735 -1.891 RESID 2 (G): H 8.891 8.891 8.727 0.164 RESID 3 (S): N 115.464 115.464 117.802 -2.338 RESID 3 (S): HA 4.235 4.235 4.628 -0.393 RESID 3 (S): H 8.320 8.320 7.790 0.530 RESID 4 (G): N 107.189 107.189 107.627 -0.438 RESID 4 (G): H 8.571 8.571 7.707 0.864 RESID 5 (A): N 122.629 122.629 122.189 0.440 RESID 5 (A): HA 3.585 3.585 4.225 -0.640 RESID 5 (A): H 9.225 9.225 8.528 0.697 RESID 6 (S): N 119.024 119.024 118.558 0.466 RESID 6 (S): HA 4.127 4.127 4.005 0.122 RESID 6 (S): H 8.291 8.291 8.404 -0.113 RESID 7 (K): N 127.760 127.760 120.340 7.420 RESID 7 (K): HA 4.266 4.266 4.147 0.119 RESID 7 (K): H 8.321 8.321 8.110 0.211 RESID 8 (A): N 125.595 125.595 121.308 4.287 RESID 8 (A): HA 4.219 4.219 4.511 -0.292 RESID 8 (A): H 8.200 8.200 7.655 0.545 RESID 10 (T): N 111.647 111.647 115.507 -3.860 RESID 10 (T): HA 4.080 4.080 4.559 -0.479 RESID 10 (T): H 8.107 8.107 8.511 -0.404 RESID 11 (S): N 115.520 115.520 116.451 -0.931 RESID 11 (S): HA 4.157 4.157 4.918 -0.761 RESID 11 (S): H 8.216 8.216 7.881 0.335 RESID 12 (F): N 123.128 123.128 123.181 -0.053 RESID 12 (F): HA 4.018 4.018 4.245 -0.227 RESID 12 (F): H 8.877 8.877 8.533 0.344 RESID 13 (A): N 123.710 123.710 120.569 3.141 RESID 13 (A): HA 4.157 4.157 4.456 -0.299 RESID 13 (A): H 8.068 8.068 8.667 -0.599 RESID 14 (E): N 122.703 122.703 118.624 4.079 RESID 14 (E): HA 4.142 4.142 4.097 0.045 RESID 14 (E): H 7.934 7.934 8.753 -0.819 RESID 15 (Y): N 116.589 116.589 119.291 -2.702 RESID 15 (Y): HA 4.343 4.343 4.356 -0.013 RESID 15 (Y): H 7.394 7.394 8.139 -0.745 RESID 16 (W): N 118.490 118.490 120.561 -2.071 RESID 16 (W): HA 4.034 4.034 4.484 -0.450 RESID 16 (W): H 7.996 7.996 7.618 0.378 RESID 17 (N): N 110.763 110.763 117.177 -6.414 RESID 17 (N): HA 4.328 4.328 4.267 0.061 RESID 17 (N): H 8.470 8.470 7.889 0.581 RESID 18 (L): N 111.233 111.233 118.788 -7.555 RESID 18 (L): HA 3.771 3.771 4.238 -0.467 RESID 18 (L): H 8.449 8.449 7.978 0.471 RESID 19 (L): N 113.116 113.116 119.180 -6.064 RESID 19 (L): HA 4.018 4.018 4.278 -0.260 RESID 19 (L): H 7.456 7.456 7.711 -0.255 RESID 20 (S): N 111.251 111.251 110.043 1.208 RESID 20 (S): HA 3.972 3.972 3.930 0.042 RESID 20 (S): H 8.003 8.003 7.753 0.250 RESID 21 (A): N 123.375 123.375 121.957 1.418 RESID 21 (A): HA 4.111 4.111 4.595 -0.484 RESID 21 (A): H 7.442 7.442 8.153 -0.711 RESID 22 (G): N 106.566 106.566 111.625 -5.059 RESID 22 (G): H 7.879 7.879 8.615 -0.736 RESID 23 (G): N 107.532 107.532 110.620 -3.088 RESID 23 (G): H 8.033 8.033 7.804 0.229 RESID 24 (V): N 117.804 117.804 118.224 -0.420 RESID 24 (V): HA 3.987 3.987 4.465 -0.478 RESID 24 (V): H 7.950 7.950 7.884 0.066 RESID 26 (P): HA 4.420 4.420 4.344 0.076 RESID 27 (K): N 120.668 120.668 113.821 6.847 RESID 27 (K): HA 4.096 4.096 4.047 0.049 RESID 27 (K): H 8.125 8.125 8.204 -0.078 RESID 28 (I): N 121.619 121.619 118.111 3.508 RESID 28 (I): HA 4.204 4.204 4.151 0.053 RESID 28 (I): H 7.550 7.550 8.048 -0.498 RESID 29 (L): N 128.057 128.057 123.606 4.451 RESID 29 (L): HA 4.358 4.358 4.266 0.092 RESID 29 (L): H 8.593 8.593 8.542 0.051 RESID 30 (Q): N 126.353 126.353 120.685 5.668 RESID 30 (Q): HA 4.358 4.358 4.270 0.088 RESID 30 (Q): H 8.817 8.817 8.103 0.714 RESID 31 (R): N 127.641 127.641 124.669 2.972 RESID 31 (R): HA 4.266 4.266 4.436 -0.170 RESID 31 (R): H 8.659 8.659 8.732 -0.073 RESID 33 (R): N 117.135 117.135 119.485 -2.350 RESID 33 (R): HA 4.575 4.575 4.465 0.110 RESID 33 (R): H 7.952 7.952 8.579 -0.627 RESID 34 (R): N 117.368 117.368 117.288 0.080 RESID 34 (R): HA 4.266 4.266 4.618 -0.352 RESID 34 (R): H 9.221 9.221 7.820 1.401 RESID 35 (D): N 124.250 124.250 119.756 4.494 RESID 35 (D): HA 4.559 4.559 4.475 0.084 RESID 35 (D): H 9.062 9.062 8.504 0.558 RESID 36 (S): N 111.255 111.255 115.103 -3.848 RESID 36 (S): HA 3.957 3.957 4.120 -0.163 RESID 36 (S): H 8.009 8.009 8.132 -0.123 RESID 37 (D): N 120.379 120.379 118.920 1.459 RESID 37 (D): HA 4.374 4.374 4.530 -0.156 RESID 37 (D): H 7.592 7.592 8.300 -0.708 RESID 39 (P): HA 4.670 4.670 4.419 0.251 RESID 40 (G): N 107.269 107.269 111.139 -3.870 RESID 40 (G): H 8.425 8.425 8.845 -0.420 RESID 41 (A): N 125.640 125.640 124.598 1.042 RESID 41 (A): HA 4.219 4.219 4.491 -0.272 RESID 41 (A): H 8.198 8.198 7.933 0.265 RESID 43 (I): N 114.105 114.105 114.411 -0.306 RESID 43 (I): HA 4.250 4.250 4.309 -0.059 RESID 43 (I): H 8.879 8.879 7.923 0.957 RESID 45 (R): N 128.339 128.339 125.715 2.624 RESID 45 (R): HA 4.111 4.111 4.081 0.030 RESID 45 (R): H 7.988 7.988 7.954 0.034 RESID 46 (G): N 108.569 108.569 111.939 -3.370 RESID 46 (G): H 8.891 8.891 9.033 -0.142 RESID 47 (N): N 115.750 115.750 118.657 -2.907 RESID 47 (N): HA 4.482 4.482 4.591 -0.109 RESID 47 (N): H 7.648 7.648 7.894 -0.246 RESID 48 (G): N 107.292 107.292 107.717 -0.425 RESID 48 (G): H 8.275 8.275 8.339 -0.064 RESID 49 (Y): N 116.570 116.570 118.223 -1.653 RESID 49 (Y): HA 5.054 5.054 5.199 -0.145 RESID 49 (Y): H 7.170 7.170 7.404 -0.234 N HA C CA CB H RESID 3 (S): -2.338 -0.393 ----- ----- ----- 0.530 RESID 4 (G): -0.438 ----- ----- ----- ----- 0.864 RESID 5 (A): 0.440 -0.640 ----- ----- ----- 0.697 RESID 6 (S): 0.466 0.122 ----- ----- ----- -0.113 RESID 7 (K): 7.420 0.119 ----- ----- ----- 0.211 RESID 8 (A): 4.287 -0.292 ----- ----- ----- 0.545 RESID 10 (T): -3.860 -0.479 ----- ----- ----- -0.404 RESID 11 (S): -0.931 -0.761 ----- ----- ----- 0.335 RESID 12 (F): -0.053 -0.227 ----- ----- ----- 0.344 RESID 13 (A): 3.141 -0.299 ----- ----- ----- -0.599 RESID 14 (E): 4.079 0.045 ----- ----- ----- -0.819 RESID 15 (Y): -2.702 -0.013 ----- ----- ----- -0.745 RESID 16 (W): -2.071 -0.450 ----- ----- ----- 0.378 RESID 17 (N): -6.414 0.061 ----- ----- ----- 0.581 RESID 18 (L): -7.555 -0.467 ----- ----- ----- 0.471 RESID 19 (L): -6.064 -0.260 ----- ----- ----- -0.255 RESID 20 (S): 1.208 0.042 ----- ----- ----- 0.250 RESID 21 (A): 1.418 -0.484 ----- ----- ----- -0.711 RESID 22 (G): -5.059 ----- ----- ----- ----- -0.736 RESID 23 (G): -3.088 ----- ----- ----- ----- 0.229 RESID 24 (V): -0.420 -0.478 ----- ----- ----- 0.066 RESID 26 (P): ----- 0.076 ----- ----- ----- ----- RESID 27 (K): 6.847 0.049 ----- ----- ----- -0.078 RESID 28 (I): 3.508 0.053 ----- ----- ----- -0.498 RESID 29 (L): 4.451 0.092 ----- ----- ----- 0.051 RESID 30 (Q): 5.668 0.088 ----- ----- ----- 0.714 RESID 31 (R): 2.972 -0.170 ----- ----- ----- -0.073 RESID 33 (R): -2.350 0.110 ----- ----- ----- -0.627 RESID 34 (R): 0.080 -0.352 ----- ----- ----- 1.401 RESID 35 (D): 4.494 0.084 ----- ----- ----- 0.558 RESID 36 (S): -3.848 -0.163 ----- ----- ----- -0.123 RESID 37 (D): 1.459 -0.156 ----- ----- ----- -0.708 RESID 39 (P): ----- 0.251 ----- ----- ----- ----- RESID 40 (G): -3.870 ----- ----- ----- ----- -0.420 RESID 41 (A): 1.042 -0.272 ----- ----- ----- 0.265 RESID 43 (I): -0.306 -0.059 ----- ----- ----- 0.957 RESID 45 (R): 2.624 0.030 ----- ----- ----- 0.034 RESID 46 (G): -3.370 ----- ----- ----- ----- -0.142 RESID 47 (N): -2.907 -0.109 ----- ----- ----- -0.246 RESID 48 (G): -0.425 ----- ----- ----- ----- -0.064 RESID 49 (Y): -1.653 -0.145 ----- ----- ----- -0.234 DATA CS_STAT_INFO N RMS: 3.602 ppm Count: 40 Average Difference: 0.150 +/- 3.645 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 49 Average Difference: 0.112 +/- 0.279 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: 0.526 ppm Count: 40 Average Difference: -0.051 +/- 0.530 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.844 110.844 110.098 0.746 RESID 2 (G): H 8.891 8.891 8.358 0.533 RESID 3 (S): N 115.464 115.464 121.257 -5.793 RESID 3 (S): HA 4.235 4.235 4.625 -0.390 RESID 3 (S): H 8.320 8.320 9.068 -0.748 RESID 4 (G): N 107.189 107.189 109.455 -2.266 RESID 4 (G): H 8.571 8.571 7.629 0.942 RESID 5 (A): N 122.629 122.629 122.227 0.402 RESID 5 (A): HA 3.585 3.585 4.432 -0.847 RESID 5 (A): H 9.225 9.225 8.288 0.937 RESID 6 (S): N 119.024 119.024 119.617 -0.593 RESID 6 (S): HA 4.127 4.127 4.195 -0.068 RESID 6 (S): H 8.291 8.291 8.545 -0.254 RESID 7 (K): N 127.760 127.760 119.444 8.316 RESID 7 (K): HA 4.266 4.266 4.421 -0.155 RESID 7 (K): H 8.321 8.321 7.872 0.449 RESID 8 (A): N 125.595 125.595 123.080 2.515 RESID 8 (A): HA 4.219 4.219 4.431 -0.212 RESID 8 (A): H 8.200 8.200 7.459 0.741 RESID 10 (T): N 111.647 111.647 116.009 -4.362 RESID 10 (T): HA 4.080 4.080 4.486 -0.406 RESID 10 (T): H 8.107 8.107 8.246 -0.139 RESID 11 (S): N 115.520 115.520 115.737 -0.217 RESID 11 (S): HA 4.157 4.157 4.775 -0.618 RESID 11 (S): H 8.216 8.216 7.779 0.437 RESID 12 (F): N 123.128 123.128 122.745 0.383 RESID 12 (F): HA 4.018 4.018 4.283 -0.265 RESID 12 (F): H 8.877 8.877 9.006 -0.129 RESID 13 (A): N 123.710 123.710 120.292 3.418 RESID 13 (A): HA 4.157 4.157 3.818 0.339 RESID 13 (A): H 8.068 8.068 6.534 1.534 RESID 14 (E): N 122.703 122.703 118.178 4.525 RESID 14 (E): HA 4.142 4.142 4.267 -0.125 RESID 14 (E): H 7.934 7.934 7.630 0.304 RESID 15 (Y): N 116.589 116.589 120.794 -4.205 RESID 15 (Y): HA 4.343 4.343 4.256 0.087 RESID 15 (Y): H 7.394 7.394 8.128 -0.734 RESID 16 (W): N 118.490 118.490 119.195 -0.705 RESID 16 (W): HA 4.034 4.034 4.304 -0.270 RESID 16 (W): H 7.996 7.996 8.148 -0.152 RESID 17 (N): N 110.763 110.763 115.882 -5.119 RESID 17 (N): HA 4.328 4.328 4.505 -0.177 RESID 17 (N): H 8.470 8.470 7.771 0.699 RESID 18 (L): N 111.233 111.233 121.327 -10.094 RESID 18 (L): HA 3.771 3.771 4.275 -0.504 RESID 18 (L): H 8.449 8.449 7.886 0.563 RESID 19 (L): N 113.116 113.116 121.152 -8.036 RESID 19 (L): HA 4.018 4.018 4.580 -0.562 RESID 19 (L): H 7.456 7.456 7.971 -0.515 RESID 20 (S): N 111.251 111.251 115.288 -4.037 RESID 20 (S): HA 3.972 3.972 3.991 -0.019 RESID 20 (S): H 8.003 8.003 7.756 0.247 RESID 21 (A): N 123.375 123.375 123.993 -0.618 RESID 21 (A): HA 4.111 4.111 4.346 -0.235 RESID 21 (A): H 7.442 7.442 8.313 -0.871 RESID 22 (G): N 106.566 106.566 111.097 -4.531 RESID 22 (G): H 7.879 7.879 8.752 -0.873 RESID 23 (G): N 107.532 107.532 109.962 -2.430 RESID 23 (G): H 8.033 8.033 7.813 0.220 RESID 24 (V): N 117.804 117.804 119.935 -2.131 RESID 24 (V): HA 3.987 3.987 4.319 -0.332 RESID 24 (V): H 7.950 7.950 7.989 -0.039 RESID 26 (P): HA 4.420 4.420 4.399 0.021 RESID 27 (K): N 120.668 120.668 114.155 6.513 RESID 27 (K): HA 4.096 4.096 3.995 0.101 RESID 27 (K): H 8.125 8.125 8.126 -0.001 RESID 28 (I): N 121.619 121.619 117.028 4.591 RESID 28 (I): HA 4.204 4.204 4.085 0.119 RESID 28 (I): H 7.550 7.550 8.086 -0.536 RESID 29 (L): N 128.057 128.057 122.888 5.169 RESID 29 (L): HA 4.358 4.358 4.038 0.320 RESID 29 (L): H 8.593 8.593 8.289 0.304 RESID 30 (Q): N 126.353 126.353 120.146 6.207 RESID 30 (Q): HA 4.358 4.358 4.199 0.159 RESID 30 (Q): H 8.817 8.817 7.880 0.937 RESID 31 (R): N 127.641 127.641 127.089 0.552 RESID 31 (R): HA 4.266 4.266 4.280 -0.014 RESID 31 (R): H 8.659 8.659 8.685 -0.026 RESID 33 (R): N 117.135 117.135 118.736 -1.601 RESID 33 (R): HA 4.575 4.575 4.452 0.123 RESID 33 (R): H 7.952 7.952 8.422 -0.470 RESID 34 (R): N 117.368 117.368 119.827 -2.459 RESID 34 (R): HA 4.266 4.266 4.477 -0.211 RESID 34 (R): H 9.221 9.221 7.696 1.525 RESID 35 (D): N 124.250 124.250 115.192 9.058 RESID 35 (D): HA 4.559 4.559 4.842 -0.283 RESID 35 (D): H 9.062 9.062 8.576 0.486 RESID 36 (S): N 111.255 111.255 114.514 -3.259 RESID 36 (S): HA 3.957 3.957 4.332 -0.375 RESID 36 (S): H 8.009 8.009 8.042 -0.033 RESID 37 (D): N 120.379 120.379 120.676 -0.297 RESID 37 (D): HA 4.374 4.374 4.616 -0.242 RESID 37 (D): H 7.592 7.592 8.390 -0.798 RESID 39 (P): HA 4.670 4.670 4.452 0.218 RESID 40 (G): N 107.269 107.269 113.071 -5.802 RESID 40 (G): H 8.425 8.425 8.803 -0.378 RESID 41 (A): N 125.640 125.640 123.081 2.559 RESID 41 (A): HA 4.219 4.219 4.338 -0.119 RESID 41 (A): H 8.198 8.198 7.800 0.398 RESID 43 (I): N 114.105 114.105 120.542 -6.437 RESID 43 (I): HA 4.250 4.250 4.377 -0.127 RESID 43 (I): H 8.879 8.879 7.929 0.950 RESID 45 (R): N 128.339 128.339 126.735 1.604 RESID 45 (R): HA 4.111 4.111 4.077 0.034 RESID 45 (R): H 7.988 7.988 7.944 0.044 RESID 46 (G): N 108.569 108.569 113.299 -4.730 RESID 46 (G): H 8.891 8.891 8.849 0.042 RESID 47 (N): N 115.750 115.750 118.993 -3.243 RESID 47 (N): HA 4.482 4.482 4.576 -0.094 RESID 47 (N): H 7.648 7.648 8.174 -0.526 RESID 48 (G): N 107.292 107.292 104.585 2.707 RESID 48 (G): H 8.275 8.275 8.000 0.275 RESID 49 (Y): N 116.570 116.570 117.249 -0.679 RESID 49 (Y): HA 5.054 5.054 4.922 0.132 RESID 49 (Y): H 7.170 7.170 8.001 -0.831 N HA C CA CB H RESID 3 (S): -5.793 -0.390 ----- ----- ----- -0.748 RESID 4 (G): -2.266 ----- ----- ----- ----- 0.942 RESID 5 (A): 0.402 -0.847 ----- ----- ----- 0.937 RESID 6 (S): -0.593 -0.068 ----- ----- ----- -0.254 RESID 7 (K): 8.316 -0.155 ----- ----- ----- 0.449 RESID 8 (A): 2.515 -0.212 ----- ----- ----- 0.741 RESID 10 (T): -4.362 -0.406 ----- ----- ----- -0.139 RESID 11 (S): -0.217 -0.618 ----- ----- ----- 0.437 RESID 12 (F): 0.383 -0.265 ----- ----- ----- -0.129 RESID 13 (A): 3.418 0.339 ----- ----- ----- 1.534 RESID 14 (E): 4.525 -0.125 ----- ----- ----- 0.304 RESID 15 (Y): -4.205 0.087 ----- ----- ----- -0.734 RESID 16 (W): -0.705 -0.270 ----- ----- ----- -0.152 RESID 17 (N): -5.119 -0.177 ----- ----- ----- 0.699 RESID 18 (L): -10.094 -0.504 ----- ----- ----- 0.563 RESID 19 (L): -8.036 -0.562 ----- ----- ----- -0.515 RESID 20 (S): -4.037 -0.019 ----- ----- ----- 0.247 RESID 21 (A): -0.618 -0.235 ----- ----- ----- -0.871 RESID 22 (G): -4.531 ----- ----- ----- ----- -0.873 RESID 23 (G): -2.430 ----- ----- ----- ----- 0.220 RESID 24 (V): -2.131 -0.332 ----- ----- ----- -0.039 RESID 26 (P): ----- 0.021 ----- ----- ----- ----- RESID 27 (K): 6.513 0.101 ----- ----- ----- -0.001 RESID 28 (I): 4.591 0.119 ----- ----- ----- -0.536 RESID 29 (L): 5.169 0.320 ----- ----- ----- 0.304 RESID 30 (Q): 6.207 0.159 ----- ----- ----- 0.937 RESID 31 (R): 0.552 -0.014 ----- ----- ----- -0.026 RESID 33 (R): -1.601 0.123 ----- ----- ----- -0.470 RESID 34 (R): -2.459 -0.211 ----- ----- ----- 1.525 RESID 35 (D): 9.058 -0.283 ----- ----- ----- 0.486 RESID 36 (S): -3.259 -0.375 ----- ----- ----- -0.033 RESID 37 (D): -0.297 -0.242 ----- ----- ----- -0.798 RESID 39 (P): ----- 0.218 ----- ----- ----- ----- RESID 40 (G): -5.802 ----- ----- ----- ----- -0.378 RESID 41 (A): 2.559 -0.119 ----- ----- ----- 0.398 RESID 43 (I): -6.437 -0.127 ----- ----- ----- 0.950 RESID 45 (R): 1.604 0.034 ----- ----- ----- 0.044 RESID 46 (G): -4.730 ----- ----- ----- ----- 0.042 RESID 47 (N): -3.243 -0.094 ----- ----- ----- -0.526 RESID 48 (G): 2.707 ----- ----- ----- ----- 0.275 RESID 49 (Y): -0.679 0.132 ----- ----- ----- -0.831 DATA CS_STAT_INFO N RMS: 4.417 ppm Count: 40 Average Difference: 0.609 +/- 4.431 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 49 Average Difference: 0.085 +/- 0.279 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: 0.638 ppm Count: 40 Average Difference: -0.113 +/- 0.636 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.844 110.844 114.010 -3.166 RESID 2 (G): H 8.891 8.891 8.718 0.173 RESID 3 (S): N 115.464 115.464 116.816 -1.352 RESID 3 (S): HA 4.235 4.235 4.503 -0.268 RESID 3 (S): H 8.320 8.320 8.169 0.151 RESID 4 (G): N 107.189 107.189 109.098 -1.909 RESID 4 (G): H 8.571 8.571 7.785 0.786 RESID 5 (A): N 122.629 122.629 122.522 0.107 RESID 5 (A): HA 3.585 3.585 4.557 -0.972 RESID 5 (A): H 9.225 9.225 8.399 0.826 RESID 6 (S): N 119.024 119.024 119.367 -0.343 RESID 6 (S): HA 4.127 4.127 4.216 -0.089 RESID 6 (S): H 8.291 8.291 8.484 -0.193 RESID 7 (K): N 127.760 127.760 119.894 7.866 RESID 7 (K): HA 4.266 4.266 4.331 -0.065 RESID 7 (K): H 8.321 8.321 7.937 0.384 RESID 8 (A): N 125.595 125.595 122.227 3.368 RESID 8 (A): HA 4.219 4.219 4.449 -0.230 RESID 8 (A): H 8.200 8.200 7.417 0.783 RESID 10 (T): N 111.647 111.647 117.469 -5.822 RESID 10 (T): HA 4.080 4.080 4.561 -0.481 RESID 10 (T): H 8.107 8.107 8.585 -0.478 RESID 11 (S): N 115.520 115.520 117.027 -1.507 RESID 11 (S): HA 4.157 4.157 4.905 -0.748 RESID 11 (S): H 8.216 8.216 7.453 0.763 RESID 12 (F): N 123.128 123.128 124.555 -1.427 RESID 12 (F): HA 4.018 4.018 4.220 -0.202 RESID 12 (F): H 8.877 8.877 8.908 -0.031 RESID 13 (A): N 123.710 123.710 118.849 4.861 RESID 13 (A): HA 4.157 4.157 4.551 -0.394 RESID 13 (A): H 8.068 8.068 8.716 -0.648 RESID 14 (E): N 122.703 122.703 117.972 4.731 RESID 14 (E): HA 4.142 4.142 4.210 -0.068 RESID 14 (E): H 7.934 7.934 8.036 -0.102 RESID 15 (Y): N 116.589 116.589 118.968 -2.379 RESID 15 (Y): HA 4.343 4.343 4.395 -0.052 RESID 15 (Y): H 7.394 7.394 8.233 -0.839 RESID 16 (W): N 118.490 118.490 121.547 -3.057 RESID 16 (W): HA 4.034 4.034 4.610 -0.576 RESID 16 (W): H 7.996 7.996 7.268 0.728 RESID 17 (N): N 110.763 110.763 119.472 -8.709 RESID 17 (N): HA 4.328 4.328 3.985 0.343 RESID 17 (N): H 8.470 8.470 7.657 0.813 RESID 18 (L): N 111.233 111.233 117.095 -5.862 RESID 18 (L): HA 3.771 3.771 4.340 -0.569 RESID 18 (L): H 8.449 8.449 7.853 0.596 RESID 19 (L): N 113.116 113.116 119.839 -6.723 RESID 19 (L): HA 4.018 4.018 4.556 -0.538 RESID 19 (L): H 7.456 7.456 8.045 -0.589 RESID 20 (S): N 111.251 111.251 113.763 -2.512 RESID 20 (S): HA 3.972 3.972 3.967 0.005 RESID 20 (S): H 8.003 8.003 7.543 0.460 RESID 21 (A): N 123.375 123.375 123.267 0.108 RESID 21 (A): HA 4.111 4.111 4.288 -0.177 RESID 21 (A): H 7.442 7.442 7.463 -0.022 RESID 22 (G): N 106.566 106.566 111.990 -5.424 RESID 22 (G): H 7.879 7.879 8.366 -0.487 RESID 23 (G): N 107.532 107.532 109.248 -1.716 RESID 23 (G): H 8.033 8.033 7.916 0.117 RESID 24 (V): N 117.804 117.804 118.534 -0.730 RESID 24 (V): HA 3.987 3.987 4.286 -0.299 RESID 24 (V): H 7.950 7.950 7.895 0.055 RESID 26 (P): HA 4.420 4.420 4.286 0.134 RESID 27 (K): N 120.668 120.668 114.497 6.171 RESID 27 (K): HA 4.096 4.096 4.118 -0.022 RESID 27 (K): H 8.125 8.125 8.349 -0.224 RESID 28 (I): N 121.619 121.619 118.030 3.589 RESID 28 (I): HA 4.204 4.204 4.232 -0.028 RESID 28 (I): H 7.550 7.550 8.240 -0.690 RESID 29 (L): N 128.057 128.057 121.287 6.770 RESID 29 (L): HA 4.358 4.358 4.372 -0.014 RESID 29 (L): H 8.593 8.593 8.146 0.447 RESID 30 (Q): N 126.353 126.353 121.069 5.284 RESID 30 (Q): HA 4.358 4.358 4.129 0.229 RESID 30 (Q): H 8.817 8.817 8.040 0.777 RESID 31 (R): N 127.641 127.641 126.643 0.998 RESID 31 (R): HA 4.266 4.266 4.400 -0.134 RESID 31 (R): H 8.659 8.659 8.513 0.146 RESID 33 (R): N 117.135 117.135 120.704 -3.569 RESID 33 (R): HA 4.575 4.575 4.266 0.309 RESID 33 (R): H 7.952 7.952 8.665 -0.713 RESID 34 (R): N 117.368 117.368 116.901 0.467 RESID 34 (R): HA 4.266 4.266 4.485 -0.219 RESID 34 (R): H 9.221 9.221 8.074 1.147 RESID 35 (D): N 124.250 124.250 118.720 5.530 RESID 35 (D): HA 4.559 4.559 4.738 -0.179 RESID 35 (D): H 9.062 9.062 8.594 0.468 RESID 36 (S): N 111.255 111.255 114.005 -2.750 RESID 36 (S): HA 3.957 3.957 4.249 -0.292 RESID 36 (S): H 8.009 8.009 7.797 0.212 RESID 37 (D): N 120.379 120.379 120.689 -0.310 RESID 37 (D): HA 4.374 4.374 4.617 -0.243 RESID 37 (D): H 7.592 7.592 8.230 -0.638 RESID 39 (P): HA 4.670 4.670 4.477 0.193 RESID 40 (G): N 107.269 107.269 113.387 -6.118 RESID 40 (G): H 8.425 8.425 8.832 -0.407 RESID 41 (A): N 125.640 125.640 123.480 2.160 RESID 41 (A): HA 4.219 4.219 4.392 -0.173 RESID 41 (A): H 8.198 8.198 7.703 0.495 RESID 43 (I): N 114.105 114.105 117.584 -3.479 RESID 43 (I): HA 4.250 4.250 4.345 -0.095 RESID 43 (I): H 8.879 8.879 7.706 1.173 RESID 45 (R): N 128.339 128.339 126.214 2.125 RESID 45 (R): HA 4.111 4.111 4.115 -0.004 RESID 45 (R): H 7.988 7.988 7.704 0.284 RESID 46 (G): N 108.569 108.569 112.670 -4.101 RESID 46 (G): H 8.891 8.891 8.890 0.001 RESID 47 (N): N 115.750 115.750 118.606 -2.856 RESID 47 (N): HA 4.482 4.482 4.720 -0.238 RESID 47 (N): H 7.648 7.648 8.087 -0.439 RESID 48 (G): N 107.292 107.292 105.492 1.800 RESID 48 (G): H 8.275 8.275 8.212 0.063 RESID 49 (Y): N 116.570 116.570 118.769 -2.199 RESID 49 (Y): HA 5.054 5.054 4.981 0.073 RESID 49 (Y): H 7.170 7.170 8.059 -0.889 N HA C CA CB H RESID 3 (S): -1.352 -0.268 ----- ----- ----- 0.151 RESID 4 (G): -1.909 ----- ----- ----- ----- 0.786 RESID 5 (A): 0.107 -0.972 ----- ----- ----- 0.826 RESID 6 (S): -0.343 -0.089 ----- ----- ----- -0.193 RESID 7 (K): 7.866 -0.065 ----- ----- ----- 0.384 RESID 8 (A): 3.368 -0.230 ----- ----- ----- 0.783 RESID 10 (T): -5.822 -0.481 ----- ----- ----- -0.478 RESID 11 (S): -1.507 -0.748 ----- ----- ----- 0.763 RESID 12 (F): -1.427 -0.202 ----- ----- ----- -0.031 RESID 13 (A): 4.861 -0.394 ----- ----- ----- -0.648 RESID 14 (E): 4.731 -0.068 ----- ----- ----- -0.102 RESID 15 (Y): -2.379 -0.052 ----- ----- ----- -0.839 RESID 16 (W): -3.057 -0.576 ----- ----- ----- 0.728 RESID 17 (N): -8.709 0.343 ----- ----- ----- 0.813 RESID 18 (L): -5.862 -0.569 ----- ----- ----- 0.596 RESID 19 (L): -6.723 -0.538 ----- ----- ----- -0.589 RESID 20 (S): -2.512 0.005 ----- ----- ----- 0.460 RESID 21 (A): 0.108 -0.177 ----- ----- ----- -0.022 RESID 22 (G): -5.424 ----- ----- ----- ----- -0.487 RESID 23 (G): -1.716 ----- ----- ----- ----- 0.117 RESID 24 (V): -0.730 -0.299 ----- ----- ----- 0.055 RESID 26 (P): ----- 0.134 ----- ----- ----- ----- RESID 27 (K): 6.171 -0.022 ----- ----- ----- -0.224 RESID 28 (I): 3.589 -0.028 ----- ----- ----- -0.690 RESID 29 (L): 6.770 -0.014 ----- ----- ----- 0.447 RESID 30 (Q): 5.284 0.229 ----- ----- ----- 0.777 RESID 31 (R): 0.998 -0.134 ----- ----- ----- 0.146 RESID 33 (R): -3.569 0.309 ----- ----- ----- -0.713 RESID 34 (R): 0.467 -0.219 ----- ----- ----- 1.147 RESID 35 (D): 5.530 -0.179 ----- ----- ----- 0.468 RESID 36 (S): -2.750 -0.292 ----- ----- ----- 0.212 RESID 37 (D): -0.310 -0.243 ----- ----- ----- -0.638 RESID 39 (P): ----- 0.193 ----- ----- ----- ----- RESID 40 (G): -6.118 ----- ----- ----- ----- -0.407 RESID 41 (A): 2.160 -0.173 ----- ----- ----- 0.495 RESID 43 (I): -3.479 -0.095 ----- ----- ----- 1.173 RESID 45 (R): 2.125 -0.004 ----- ----- ----- 0.284 RESID 46 (G): -4.101 ----- ----- ----- ----- 0.001 RESID 47 (N): -2.856 -0.238 ----- ----- ----- -0.439 RESID 48 (G): 1.800 ----- ----- ----- ----- 0.063 RESID 49 (Y): -2.199 0.073 ----- ----- ----- -0.889 DATA CS_STAT_INFO N RMS: 4.035 ppm Count: 40 Average Difference: 0.552 +/- 4.048 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 49 Average Difference: 0.137 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 40 Average Difference: -0.111 +/- 0.570 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.844 110.844 109.933 0.911 RESID 2 (G): H 8.891 8.891 8.638 0.253 RESID 3 (S): N 115.464 115.464 120.051 -4.587 RESID 3 (S): HA 4.235 4.235 5.016 -0.781 RESID 3 (S): H 8.320 8.320 7.615 0.705 RESID 4 (G): N 107.189 107.189 110.889 -3.700 RESID 4 (G): H 8.571 8.571 8.030 0.541 RESID 5 (A): N 122.629 122.629 122.711 -0.082 RESID 5 (A): HA 3.585 3.585 4.784 -1.199 RESID 5 (A): H 9.225 9.225 8.111 1.114 RESID 6 (S): N 119.024 119.024 118.090 0.934 RESID 6 (S): HA 4.127 4.127 4.057 0.070 RESID 6 (S): H 8.291 8.291 8.842 -0.551 RESID 7 (K): N 127.760 127.760 120.507 7.253 RESID 7 (K): HA 4.266 4.266 4.223 0.043 RESID 7 (K): H 8.321 8.321 7.441 0.880 RESID 8 (A): N 125.595 125.595 121.506 4.089 RESID 8 (A): HA 4.219 4.219 4.534 -0.315 RESID 8 (A): H 8.200 8.200 7.504 0.696 RESID 10 (T): N 111.647 111.647 117.127 -5.480 RESID 10 (T): HA 4.080 4.080 4.603 -0.523 RESID 10 (T): H 8.107 8.107 8.334 -0.227 RESID 11 (S): N 115.520 115.520 116.039 -0.519 RESID 11 (S): HA 4.157 4.157 4.831 -0.674 RESID 11 (S): H 8.216 8.216 8.203 0.013 RESID 12 (F): N 123.128 123.128 119.814 3.314 RESID 12 (F): HA 4.018 4.018 4.599 -0.581 RESID 12 (F): H 8.877 8.877 8.243 0.634 RESID 13 (A): N 123.710 123.710 122.111 1.599 RESID 13 (A): HA 4.157 4.157 4.100 0.057 RESID 13 (A): H 8.068 8.068 7.855 0.213 RESID 14 (E): N 122.703 122.703 118.842 3.861 RESID 14 (E): HA 4.142 4.142 4.042 0.100 RESID 14 (E): H 7.934 7.934 8.628 -0.694 RESID 15 (Y): N 116.589 116.589 120.421 -3.832 RESID 15 (Y): HA 4.343 4.343 4.295 0.048 RESID 15 (Y): H 7.394 7.394 7.948 -0.554 RESID 16 (W): N 118.490 118.490 119.393 -0.903 RESID 16 (W): HA 4.034 4.034 4.498 -0.464 RESID 16 (W): H 7.996 7.996 8.138 -0.142 RESID 17 (N): N 110.763 110.763 115.928 -5.165 RESID 17 (N): HA 4.328 4.328 5.005 -0.677 RESID 17 (N): H 8.470 8.470 8.345 0.125 RESID 18 (L): N 111.233 111.233 121.277 -10.044 RESID 18 (L): HA 3.771 3.771 4.426 -0.655 RESID 18 (L): H 8.449 8.449 8.396 0.053 RESID 19 (L): N 113.116 113.116 120.372 -7.256 RESID 19 (L): HA 4.018 4.018 4.098 -0.080 RESID 19 (L): H 7.456 7.456 7.911 -0.455 RESID 20 (S): N 111.251 111.251 109.881 1.370 RESID 20 (S): HA 3.972 3.972 4.108 -0.136 RESID 20 (S): H 8.003 8.003 7.952 0.051 RESID 21 (A): N 123.375 123.375 122.817 0.558 RESID 21 (A): HA 4.111 4.111 4.172 -0.061 RESID 21 (A): H 7.442 7.442 8.674 -1.232 RESID 22 (G): N 106.566 106.566 107.336 -0.770 RESID 22 (G): H 7.879 7.879 8.157 -0.278 RESID 23 (G): N 107.532 107.532 108.937 -1.405 RESID 23 (G): H 8.033 8.033 7.592 0.441 RESID 24 (V): N 117.804 117.804 121.538 -3.734 RESID 24 (V): HA 3.987 3.987 4.160 -0.173 RESID 24 (V): H 7.950 7.950 8.076 -0.126 RESID 26 (P): HA 4.420 4.420 4.334 0.086 RESID 27 (K): N 120.668 120.668 115.962 4.706 RESID 27 (K): HA 4.096 4.096 3.919 0.177 RESID 27 (K): H 8.125 8.125 7.679 0.446 RESID 28 (I): N 121.619 121.619 116.690 4.929 RESID 28 (I): HA 4.204 4.204 4.317 -0.113 RESID 28 (I): H 7.550 7.550 7.951 -0.401 RESID 29 (L): N 128.057 128.057 119.805 8.252 RESID 29 (L): HA 4.358 4.358 4.262 0.096 RESID 29 (L): H 8.593 8.593 8.126 0.467 RESID 30 (Q): N 126.353 126.353 120.048 6.305 RESID 30 (Q): HA 4.358 4.358 4.129 0.229 RESID 30 (Q): H 8.817 8.817 8.287 0.530 RESID 31 (R): N 127.641 127.641 121.596 6.045 RESID 31 (R): HA 4.266 4.266 3.739 0.527 RESID 31 (R): H 8.659 8.659 8.342 0.317 RESID 33 (R): N 117.135 117.135 119.574 -2.439 RESID 33 (R): HA 4.575 4.575 4.364 0.211 RESID 33 (R): H 7.952 7.952 8.747 -0.795 RESID 34 (R): N 117.368 117.368 116.632 0.736 RESID 34 (R): HA 4.266 4.266 4.444 -0.178 RESID 34 (R): H 9.221 9.221 7.902 1.319 RESID 35 (D): N 124.250 124.250 117.291 6.959 RESID 35 (D): HA 4.559 4.559 4.934 -0.375 RESID 35 (D): H 9.062 9.062 8.529 0.533 RESID 36 (S): N 111.255 111.255 117.724 -6.469 RESID 36 (S): HA 3.957 3.957 4.164 -0.207 RESID 36 (S): H 8.009 8.009 8.323 -0.314 RESID 37 (D): N 120.379 120.379 121.835 -1.456 RESID 37 (D): HA 4.374 4.374 4.472 -0.098 RESID 37 (D): H 7.592 7.592 8.582 -0.990 RESID 39 (P): HA 4.670 4.670 4.476 0.194 RESID 40 (G): N 107.269 107.269 113.430 -6.161 RESID 40 (G): H 8.425 8.425 8.957 -0.532 RESID 41 (A): N 125.640 125.640 118.903 6.737 RESID 41 (A): HA 4.219 4.219 4.368 -0.149 RESID 41 (A): H 8.198 8.198 7.666 0.532 RESID 43 (I): N 114.105 114.105 120.278 -6.173 RESID 43 (I): HA 4.250 4.250 4.406 -0.156 RESID 43 (I): H 8.879 8.879 7.977 0.902 RESID 45 (R): N 128.339 128.339 126.599 1.740 RESID 45 (R): HA 4.111 4.111 4.380 -0.269 RESID 45 (R): H 7.988 7.988 8.224 -0.236 RESID 46 (G): N 108.569 108.569 115.607 -7.038 RESID 46 (G): H 8.891 8.891 8.974 -0.083 RESID 47 (N): N 115.750 115.750 120.943 -5.193 RESID 47 (N): HA 4.482 4.482 4.453 0.029 RESID 47 (N): H 7.648 7.648 8.442 -0.794 RESID 48 (G): N 107.292 107.292 103.653 3.639 RESID 48 (G): H 8.275 8.275 8.106 0.169 RESID 49 (Y): N 116.570 116.570 118.400 -1.830 RESID 49 (Y): HA 5.054 5.054 5.082 -0.028 RESID 49 (Y): H 7.170 7.170 7.941 -0.771 N HA C CA CB H RESID 3 (S): -4.587 -0.781 ----- ----- ----- 0.705 RESID 4 (G): -3.700 ----- ----- ----- ----- 0.541 RESID 5 (A): -0.082 -1.199 ----- ----- ----- 1.114 RESID 6 (S): 0.934 0.070 ----- ----- ----- -0.551 RESID 7 (K): 7.253 0.043 ----- ----- ----- 0.880 RESID 8 (A): 4.089 -0.315 ----- ----- ----- 0.696 RESID 10 (T): -5.480 -0.523 ----- ----- ----- -0.227 RESID 11 (S): -0.519 -0.674 ----- ----- ----- 0.013 RESID 12 (F): 3.314 -0.581 ----- ----- ----- 0.634 RESID 13 (A): 1.599 0.057 ----- ----- ----- 0.213 RESID 14 (E): 3.861 0.100 ----- ----- ----- -0.694 RESID 15 (Y): -3.832 0.048 ----- ----- ----- -0.554 RESID 16 (W): -0.903 -0.464 ----- ----- ----- -0.142 RESID 17 (N): -5.165 -0.677 ----- ----- ----- 0.125 RESID 18 (L): -10.044 -0.655 ----- ----- ----- 0.053 RESID 19 (L): -7.256 -0.080 ----- ----- ----- -0.455 RESID 20 (S): 1.370 -0.136 ----- ----- ----- 0.051 RESID 21 (A): 0.558 -0.061 ----- ----- ----- -1.232 RESID 22 (G): -0.770 ----- ----- ----- ----- -0.278 RESID 23 (G): -1.405 ----- ----- ----- ----- 0.441 RESID 24 (V): -3.734 -0.173 ----- ----- ----- -0.126 RESID 26 (P): ----- 0.086 ----- ----- ----- ----- RESID 27 (K): 4.706 0.177 ----- ----- ----- 0.446 RESID 28 (I): 4.929 -0.113 ----- ----- ----- -0.401 RESID 29 (L): 8.252 0.096 ----- ----- ----- 0.467 RESID 30 (Q): 6.305 0.229 ----- ----- ----- 0.530 RESID 31 (R): 6.045 0.527 ----- ----- ----- 0.317 RESID 33 (R): -2.439 0.211 ----- ----- ----- -0.795 RESID 34 (R): 0.736 -0.178 ----- ----- ----- 1.319 RESID 35 (D): 6.959 -0.375 ----- ----- ----- 0.533 RESID 36 (S): -6.469 -0.207 ----- ----- ----- -0.314 RESID 37 (D): -1.456 -0.098 ----- ----- ----- -0.990 RESID 39 (P): ----- 0.194 ----- ----- ----- ----- RESID 40 (G): -6.161 ----- ----- ----- ----- -0.532 RESID 41 (A): 6.737 -0.149 ----- ----- ----- 0.532 RESID 43 (I): -6.173 -0.156 ----- ----- ----- 0.902 RESID 45 (R): 1.740 -0.269 ----- ----- ----- -0.236 RESID 46 (G): -7.038 ----- ----- ----- ----- -0.083 RESID 47 (N): -5.193 0.029 ----- ----- ----- -0.794 RESID 48 (G): 3.639 ----- ----- ----- ----- 0.169 RESID 49 (Y): -1.830 -0.028 ----- ----- ----- -0.771 DATA CS_STAT_INFO N RMS: 4.707 ppm Count: 40 Average Difference: 0.257 +/- 4.760 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 49 Average Difference: 0.144 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.600 ppm Count: 40 Average Difference: -0.044 +/- 0.606 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.844 110.844 111.888 -1.044 RESID 2 (G): H 8.891 8.891 8.467 0.424 RESID 3 (S): N 115.464 115.464 118.599 -3.135 RESID 3 (S): HA 4.235 4.235 4.542 -0.307 RESID 3 (S): H 8.320 8.320 8.976 -0.656 RESID 4 (G): N 107.189 107.189 109.497 -2.308 RESID 4 (G): H 8.571 8.571 7.816 0.755 RESID 5 (A): N 122.629 122.629 121.601 1.028 RESID 5 (A): HA 3.585 3.585 4.476 -0.891 RESID 5 (A): H 9.225 9.225 8.149 1.076 RESID 6 (S): N 119.024 119.024 117.586 1.438 RESID 6 (S): HA 4.127 4.127 4.363 -0.236 RESID 6 (S): H 8.291 8.291 8.583 -0.292 RESID 7 (K): N 127.760 127.760 120.266 7.494 RESID 7 (K): HA 4.266 4.266 4.414 -0.148 RESID 7 (K): H 8.321 8.321 7.381 0.940 RESID 8 (A): N 125.595 125.595 123.228 2.367 RESID 8 (A): HA 4.219 4.219 4.492 -0.273 RESID 8 (A): H 8.200 8.200 7.485 0.715 RESID 10 (T): N 111.647 111.647 116.142 -4.495 RESID 10 (T): HA 4.080 4.080 4.387 -0.307 RESID 10 (T): H 8.107 8.107 8.646 -0.539 RESID 11 (S): N 115.520 115.520 116.547 -1.027 RESID 11 (S): HA 4.157 4.157 4.868 -0.711 RESID 11 (S): H 8.216 8.216 7.372 0.845 RESID 12 (F): N 123.128 123.128 124.432 -1.304 RESID 12 (F): HA 4.018 4.018 4.205 -0.187 RESID 12 (F): H 8.877 8.877 8.873 0.004 RESID 13 (A): N 123.710 123.710 117.606 6.104 RESID 13 (A): HA 4.157 4.157 4.622 -0.465 RESID 13 (A): H 8.068 8.068 8.582 -0.514 RESID 14 (E): N 122.703 122.703 119.474 3.229 RESID 14 (E): HA 4.142 4.142 4.346 -0.204 RESID 14 (E): H 7.934 7.934 7.917 0.017 RESID 15 (Y): N 116.589 116.589 122.338 -5.749 RESID 15 (Y): HA 4.343 4.343 4.157 0.186 RESID 15 (Y): H 7.394 7.394 8.193 -0.799 RESID 16 (W): N 118.490 118.490 119.418 -0.928 RESID 16 (W): HA 4.034 4.034 4.039 -0.005 RESID 16 (W): H 7.996 7.996 8.735 -0.739 RESID 17 (N): N 110.763 110.763 115.742 -4.979 RESID 17 (N): HA 4.328 4.328 4.262 0.066 RESID 17 (N): H 8.470 8.470 7.720 0.750 RESID 18 (L): N 111.233 111.233 118.545 -7.312 RESID 18 (L): HA 3.771 3.771 4.303 -0.532 RESID 18 (L): H 8.449 8.449 7.437 1.012 RESID 19 (L): N 113.116 113.116 121.338 -8.222 RESID 19 (L): HA 4.018 4.018 4.664 -0.646 RESID 19 (L): H 7.456 7.456 7.744 -0.288 RESID 20 (S): N 111.251 111.251 113.093 -1.842 RESID 20 (S): HA 3.972 3.972 4.109 -0.137 RESID 20 (S): H 8.003 8.003 7.478 0.525 RESID 21 (A): N 123.375 123.375 123.454 -0.079 RESID 21 (A): HA 4.111 4.111 4.517 -0.406 RESID 21 (A): H 7.442 7.442 7.140 0.302 RESID 22 (G): N 106.566 106.566 110.040 -3.474 RESID 22 (G): H 7.879 7.879 8.851 -0.972 RESID 23 (G): N 107.532 107.532 110.234 -2.702 RESID 23 (G): H 8.033 8.033 7.689 0.344 RESID 24 (V): N 117.804 117.804 121.746 -3.942 RESID 24 (V): HA 3.987 3.987 4.199 -0.212 RESID 24 (V): H 7.950 7.950 8.033 -0.083 RESID 26 (P): HA 4.420 4.420 4.199 0.221 RESID 27 (K): N 120.668 120.668 113.638 7.030 RESID 27 (K): HA 4.096 4.096 4.160 -0.064 RESID 27 (K): H 8.125 8.125 8.413 -0.288 RESID 28 (I): N 121.619 121.619 117.265 4.354 RESID 28 (I): HA 4.204 4.204 4.064 0.140 RESID 28 (I): H 7.550 7.550 8.066 -0.516 RESID 29 (L): N 128.057 128.057 122.507 5.550 RESID 29 (L): HA 4.358 4.358 4.738 -0.380 RESID 29 (L): H 8.593 8.593 8.590 0.003 RESID 30 (Q): N 126.353 126.353 119.826 6.527 RESID 30 (Q): HA 4.358 4.358 4.424 -0.066 RESID 30 (Q): H 8.817 8.817 7.711 1.106 RESID 31 (R): N 127.641 127.641 125.682 1.959 RESID 31 (R): HA 4.266 4.266 3.991 0.275 RESID 31 (R): H 8.659 8.659 8.482 0.177 RESID 33 (R): N 117.135 117.135 120.788 -3.653 RESID 33 (R): HA 4.575 4.575 4.456 0.119 RESID 33 (R): H 7.952 7.952 8.400 -0.448 RESID 34 (R): N 117.368 117.368 116.758 0.610 RESID 34 (R): HA 4.266 4.266 4.600 -0.334 RESID 34 (R): H 9.221 9.221 8.044 1.177 RESID 35 (D): N 124.250 124.250 116.469 7.781 RESID 35 (D): HA 4.559 4.559 4.717 -0.158 RESID 35 (D): H 9.062 9.062 8.516 0.546 RESID 36 (S): N 111.255 111.255 115.276 -4.021 RESID 36 (S): HA 3.957 3.957 4.309 -0.352 RESID 36 (S): H 8.009 8.009 8.117 -0.108 RESID 37 (D): N 120.379 120.379 118.790 1.589 RESID 37 (D): HA 4.374 4.374 4.692 -0.318 RESID 37 (D): H 7.592 7.592 7.957 -0.365 RESID 39 (P): HA 4.670 4.670 4.426 0.244 RESID 40 (G): N 107.269 107.269 113.625 -6.356 RESID 40 (G): H 8.425 8.425 8.846 -0.421 RESID 41 (A): N 125.640 125.640 123.628 2.012 RESID 41 (A): HA 4.219 4.219 4.446 -0.227 RESID 41 (A): H 8.198 8.198 7.683 0.515 RESID 43 (I): N 114.105 114.105 120.033 -5.928 RESID 43 (I): HA 4.250 4.250 4.103 0.147 RESID 43 (I): H 8.879 8.879 7.965 0.914 RESID 45 (R): N 128.339 128.339 127.903 0.436 RESID 45 (R): HA 4.111 4.111 4.187 -0.076 RESID 45 (R): H 7.988 7.988 8.030 -0.042 RESID 46 (G): N 108.569 108.569 113.468 -4.899 RESID 46 (G): H 8.891 8.891 8.872 0.019 RESID 47 (N): N 115.750 115.750 119.851 -4.101 RESID 47 (N): HA 4.482 4.482 4.646 -0.164 RESID 47 (N): H 7.648 7.648 7.992 -0.344 RESID 48 (G): N 107.292 107.292 105.999 1.293 RESID 48 (G): H 8.275 8.275 8.231 0.044 RESID 49 (Y): N 116.570 116.570 120.780 -4.210 RESID 49 (Y): HA 5.054 5.054 4.862 0.193 RESID 49 (Y): H 7.170 7.170 8.213 -1.043 N HA C CA CB H RESID 3 (S): -3.135 -0.307 ----- ----- ----- -0.656 RESID 4 (G): -2.308 ----- ----- ----- ----- 0.755 RESID 5 (A): 1.028 -0.891 ----- ----- ----- 1.076 RESID 6 (S): 1.438 -0.236 ----- ----- ----- -0.292 RESID 7 (K): 7.494 -0.148 ----- ----- ----- 0.940 RESID 8 (A): 2.367 -0.273 ----- ----- ----- 0.715 RESID 10 (T): -4.495 -0.307 ----- ----- ----- -0.539 RESID 11 (S): -1.027 -0.711 ----- ----- ----- 0.845 RESID 12 (F): -1.304 -0.187 ----- ----- ----- 0.004 RESID 13 (A): 6.104 -0.465 ----- ----- ----- -0.514 RESID 14 (E): 3.229 -0.204 ----- ----- ----- 0.017 RESID 15 (Y): -5.749 0.186 ----- ----- ----- -0.799 RESID 16 (W): -0.928 -0.005 ----- ----- ----- -0.739 RESID 17 (N): -4.979 0.066 ----- ----- ----- 0.750 RESID 18 (L): -7.312 -0.532 ----- ----- ----- 1.012 RESID 19 (L): -8.222 -0.646 ----- ----- ----- -0.288 RESID 20 (S): -1.842 -0.137 ----- ----- ----- 0.525 RESID 21 (A): -0.079 -0.406 ----- ----- ----- 0.302 RESID 22 (G): -3.474 ----- ----- ----- ----- -0.972 RESID 23 (G): -2.702 ----- ----- ----- ----- 0.344 RESID 24 (V): -3.942 -0.212 ----- ----- ----- -0.083 RESID 26 (P): ----- 0.221 ----- ----- ----- ----- RESID 27 (K): 7.030 -0.064 ----- ----- ----- -0.288 RESID 28 (I): 4.354 0.140 ----- ----- ----- -0.516 RESID 29 (L): 5.550 -0.380 ----- ----- ----- 0.003 RESID 30 (Q): 6.527 -0.066 ----- ----- ----- 1.106 RESID 31 (R): 1.959 0.275 ----- ----- ----- 0.177 RESID 33 (R): -3.653 0.119 ----- ----- ----- -0.448 RESID 34 (R): 0.610 -0.334 ----- ----- ----- 1.177 RESID 35 (D): 7.781 -0.158 ----- ----- ----- 0.546 RESID 36 (S): -4.021 -0.352 ----- ----- ----- -0.108 RESID 37 (D): 1.589 -0.318 ----- ----- ----- -0.365 RESID 39 (P): ----- 0.244 ----- ----- ----- ----- RESID 40 (G): -6.356 ----- ----- ----- ----- -0.421 RESID 41 (A): 2.012 -0.227 ----- ----- ----- 0.515 RESID 43 (I): -5.928 0.147 ----- ----- ----- 0.914 RESID 45 (R): 0.436 -0.076 ----- ----- ----- -0.042 RESID 46 (G): -4.899 ----- ----- ----- ----- 0.019 RESID 47 (N): -4.101 -0.164 ----- ----- ----- -0.344 RESID 48 (G): 1.293 ----- ----- ----- ----- 0.044 RESID 49 (Y): -4.210 0.193 ----- ----- ----- -1.043 DATA CS_STAT_INFO N RMS: 4.326 ppm Count: 40 Average Difference: 0.623 +/- 4.335 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 49 Average Difference: 0.127 +/- 0.299 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: 0.622 ppm Count: 40 Average Difference: -0.094 +/- 0.623 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.844 110.844 112.830 -1.986 RESID 2 (G): H 8.891 8.891 8.781 0.110 RESID 3 (S): N 115.464 115.464 119.015 -3.551 RESID 3 (S): HA 4.235 4.235 4.711 -0.476 RESID 3 (S): H 8.320 8.320 8.620 -0.300 RESID 4 (G): N 107.189 107.189 107.732 -0.543 RESID 4 (G): H 8.571 8.571 8.268 0.303 RESID 5 (A): N 122.629 122.629 122.836 -0.207 RESID 5 (A): HA 3.585 3.585 4.724 -1.139 RESID 5 (A): H 9.225 9.225 8.190 1.035 RESID 6 (S): N 119.024 119.024 119.472 -0.448 RESID 6 (S): HA 4.127 4.127 4.526 -0.399 RESID 6 (S): H 8.291 8.291 8.835 -0.544 RESID 7 (K): N 127.760 127.760 120.146 7.614 RESID 7 (K): HA 4.266 4.266 4.400 -0.134 RESID 7 (K): H 8.321 8.321 8.165 0.156 RESID 8 (A): N 125.595 125.595 123.642 1.953 RESID 8 (A): HA 4.219 4.219 4.384 -0.165 RESID 8 (A): H 8.200 8.200 7.515 0.685 RESID 10 (T): N 111.647 111.647 117.838 -6.191 RESID 10 (T): HA 4.080 4.080 4.483 -0.403 RESID 10 (T): H 8.107 8.107 8.617 -0.510 RESID 11 (S): N 115.520 115.520 114.301 1.219 RESID 11 (S): HA 4.157 4.157 4.684 -0.527 RESID 11 (S): H 8.216 8.216 7.464 0.752 RESID 12 (F): N 123.128 123.128 124.158 -1.030 RESID 12 (F): HA 4.018 4.018 4.388 -0.370 RESID 12 (F): H 8.877 8.877 9.022 -0.145 RESID 13 (A): N 123.710 123.710 121.389 2.321 RESID 13 (A): HA 4.157 4.157 3.853 0.304 RESID 13 (A): H 8.068 8.068 8.237 -0.169 RESID 14 (E): N 122.703 122.703 118.250 4.453 RESID 14 (E): HA 4.142 4.142 4.157 -0.015 RESID 14 (E): H 7.934 7.934 8.538 -0.604 RESID 15 (Y): N 116.589 116.589 118.092 -1.503 RESID 15 (Y): HA 4.343 4.343 4.513 -0.170 RESID 15 (Y): H 7.394 7.394 8.034 -0.640 RESID 16 (W): N 118.490 118.490 120.905 -2.415 RESID 16 (W): HA 4.034 4.034 4.518 -0.484 RESID 16 (W): H 7.996 7.996 7.384 0.612 RESID 17 (N): N 110.763 110.763 118.100 -7.337 RESID 17 (N): HA 4.328 4.328 4.381 -0.053 RESID 17 (N): H 8.470 8.470 8.135 0.335 RESID 18 (L): N 111.233 111.233 119.277 -8.044 RESID 18 (L): HA 3.771 3.771 4.238 -0.467 RESID 18 (L): H 8.449 8.449 7.427 1.022 RESID 19 (L): N 113.116 113.116 119.859 -6.743 RESID 19 (L): HA 4.018 4.018 3.969 0.049 RESID 19 (L): H 7.456 7.456 7.467 -0.011 RESID 20 (S): N 111.251 111.251 112.064 -0.813 RESID 20 (S): HA 3.972 3.972 3.940 0.032 RESID 20 (S): H 8.003 8.003 7.877 0.126 RESID 21 (A): N 123.375 123.375 122.779 0.596 RESID 21 (A): HA 4.111 4.111 4.320 -0.209 RESID 21 (A): H 7.442 7.442 7.309 0.133 RESID 22 (G): N 106.566 106.566 106.704 -0.138 RESID 22 (G): H 7.879 7.879 8.021 -0.142 RESID 23 (G): N 107.532 107.532 110.020 -2.488 RESID 23 (G): H 8.033 8.033 7.899 0.134 RESID 24 (V): N 117.804 117.804 116.791 1.013 RESID 24 (V): HA 3.987 3.987 4.141 -0.154 RESID 24 (V): H 7.950 7.950 8.010 -0.060 RESID 26 (P): HA 4.420 4.420 4.273 0.147 RESID 27 (K): N 120.668 120.668 113.606 7.062 RESID 27 (K): HA 4.096 4.096 3.907 0.189 RESID 27 (K): H 8.125 8.125 8.027 0.098 RESID 28 (I): N 121.619 121.619 116.934 4.685 RESID 28 (I): HA 4.204 4.204 4.019 0.185 RESID 28 (I): H 7.550 7.550 8.030 -0.480 RESID 29 (L): N 128.057 128.057 121.653 6.404 RESID 29 (L): HA 4.358 4.358 4.362 -0.004 RESID 29 (L): H 8.593 8.593 8.208 0.385 RESID 30 (Q): N 126.353 126.353 120.084 6.269 RESID 30 (Q): HA 4.358 4.358 4.261 0.097 RESID 30 (Q): H 8.817 8.817 7.957 0.860 RESID 31 (R): N 127.641 127.641 126.047 1.594 RESID 31 (R): HA 4.266 4.266 4.167 0.099 RESID 31 (R): H 8.659 8.659 8.661 -0.002 RESID 33 (R): N 117.135 117.135 117.921 -0.786 RESID 33 (R): HA 4.575 4.575 4.468 0.107 RESID 33 (R): H 7.952 7.952 8.351 -0.399 RESID 34 (R): N 117.368 117.368 118.868 -1.500 RESID 34 (R): HA 4.266 4.266 4.524 -0.258 RESID 34 (R): H 9.221 9.221 8.344 0.877 RESID 35 (D): N 124.250 124.250 118.289 5.961 RESID 35 (D): HA 4.559 4.559 4.681 -0.122 RESID 35 (D): H 9.062 9.062 8.529 0.533 RESID 36 (S): N 111.255 111.255 117.082 -5.827 RESID 36 (S): HA 3.957 3.957 4.184 -0.227 RESID 36 (S): H 8.009 8.009 8.121 -0.112 RESID 37 (D): N 120.379 120.379 120.055 0.324 RESID 37 (D): HA 4.374 4.374 4.528 -0.154 RESID 37 (D): H 7.592 7.592 8.333 -0.741 RESID 39 (P): HA 4.670 4.670 4.459 0.211 RESID 40 (G): N 107.269 107.269 112.690 -5.421 RESID 40 (G): H 8.425 8.425 8.841 -0.416 RESID 41 (A): N 125.640 125.640 122.838 2.802 RESID 41 (A): HA 4.219 4.219 4.360 -0.141 RESID 41 (A): H 8.198 8.198 7.806 0.392 RESID 43 (I): N 114.105 114.105 117.889 -3.784 RESID 43 (I): HA 4.250 4.250 4.356 -0.106 RESID 43 (I): H 8.879 8.879 8.164 0.715 RESID 45 (R): N 128.339 128.339 126.976 1.363 RESID 45 (R): HA 4.111 4.111 4.145 -0.034 RESID 45 (R): H 7.988 7.988 7.963 0.025 RESID 46 (G): N 108.569 108.569 110.426 -1.857 RESID 46 (G): H 8.891 8.891 9.002 -0.111 RESID 47 (N): N 115.750 115.750 118.737 -2.987 RESID 47 (N): HA 4.482 4.482 4.757 -0.275 RESID 47 (N): H 7.648 7.648 8.058 -0.410 RESID 48 (G): N 107.292 107.292 105.900 1.392 RESID 48 (G): H 8.275 8.275 8.243 0.032 RESID 49 (Y): N 116.570 116.570 119.779 -3.209 RESID 49 (Y): HA 5.054 5.054 4.816 0.238 RESID 49 (Y): H 7.170 7.170 7.587 -0.417 N HA C CA CB H RESID 3 (S): -3.551 -0.476 ----- ----- ----- -0.300 RESID 4 (G): -0.543 ----- ----- ----- ----- 0.303 RESID 5 (A): -0.207 -1.139 ----- ----- ----- 1.035 RESID 6 (S): -0.448 -0.399 ----- ----- ----- -0.544 RESID 7 (K): 7.614 -0.134 ----- ----- ----- 0.156 RESID 8 (A): 1.953 -0.165 ----- ----- ----- 0.685 RESID 10 (T): -6.191 -0.403 ----- ----- ----- -0.510 RESID 11 (S): 1.219 -0.527 ----- ----- ----- 0.752 RESID 12 (F): -1.030 -0.370 ----- ----- ----- -0.145 RESID 13 (A): 2.321 0.304 ----- ----- ----- -0.169 RESID 14 (E): 4.453 -0.015 ----- ----- ----- -0.604 RESID 15 (Y): -1.503 -0.170 ----- ----- ----- -0.640 RESID 16 (W): -2.415 -0.484 ----- ----- ----- 0.612 RESID 17 (N): -7.337 -0.053 ----- ----- ----- 0.335 RESID 18 (L): -8.044 -0.467 ----- ----- ----- 1.022 RESID 19 (L): -6.743 0.049 ----- ----- ----- -0.011 RESID 20 (S): -0.813 0.032 ----- ----- ----- 0.126 RESID 21 (A): 0.596 -0.209 ----- ----- ----- 0.133 RESID 22 (G): -0.138 ----- ----- ----- ----- -0.142 RESID 23 (G): -2.488 ----- ----- ----- ----- 0.134 RESID 24 (V): 1.013 -0.154 ----- ----- ----- -0.060 RESID 26 (P): ----- 0.147 ----- ----- ----- ----- RESID 27 (K): 7.062 0.189 ----- ----- ----- 0.098 RESID 28 (I): 4.685 0.185 ----- ----- ----- -0.480 RESID 29 (L): 6.404 -0.004 ----- ----- ----- 0.385 RESID 30 (Q): 6.269 0.097 ----- ----- ----- 0.860 RESID 31 (R): 1.594 0.099 ----- ----- ----- -0.002 RESID 33 (R): -0.786 0.107 ----- ----- ----- -0.399 RESID 34 (R): -1.500 -0.258 ----- ----- ----- 0.877 RESID 35 (D): 5.961 -0.122 ----- ----- ----- 0.533 RESID 36 (S): -5.827 -0.227 ----- ----- ----- -0.112 RESID 37 (D): 0.324 -0.154 ----- ----- ----- -0.741 RESID 39 (P): ----- 0.211 ----- ----- ----- ----- RESID 40 (G): -5.421 ----- ----- ----- ----- -0.416 RESID 41 (A): 2.802 -0.141 ----- ----- ----- 0.392 RESID 43 (I): -3.784 -0.106 ----- ----- ----- 0.715 RESID 45 (R): 1.363 -0.034 ----- ----- ----- 0.025 RESID 46 (G): -1.857 ----- ----- ----- ----- -0.111 RESID 47 (N): -2.987 -0.275 ----- ----- ----- -0.410 RESID 48 (G): 1.392 ----- ----- ----- ----- 0.032 RESID 49 (Y): -3.209 0.238 ----- ----- ----- -0.417 DATA CS_STAT_INFO N RMS: 3.970 ppm Count: 40 Average Difference: 0.295 +/- 4.010 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 49 Average Difference: 0.112 +/- 0.305 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: 0.485 ppm Count: 40 Average Difference: -0.078 +/- 0.485 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.844 110.844 112.241 -1.397 RESID 2 (G): H 8.891 8.891 8.584 0.307 RESID 3 (S): N 115.464 115.464 119.587 -4.123 RESID 3 (S): HA 4.235 4.235 4.616 -0.381 RESID 3 (S): H 8.320 8.320 8.167 0.153 RESID 4 (G): N 107.189 107.189 108.919 -1.730 RESID 4 (G): H 8.571 8.571 7.934 0.637 RESID 5 (A): N 122.629 122.629 120.926 1.703 RESID 5 (A): HA 3.585 3.585 4.536 -0.951 RESID 5 (A): H 9.225 9.225 8.455 0.770 RESID 6 (S): N 119.024 119.024 118.173 0.851 RESID 6 (S): HA 4.127 4.127 4.314 -0.187 RESID 6 (S): H 8.291 8.291 8.878 -0.587 RESID 7 (K): N 127.760 127.760 120.504 7.256 RESID 7 (K): HA 4.266 4.266 4.196 0.070 RESID 7 (K): H 8.321 8.321 8.289 0.032 RESID 8 (A): N 125.595 125.595 121.582 4.013 RESID 8 (A): HA 4.219 4.219 4.318 -0.099 RESID 8 (A): H 8.200 8.200 7.142 1.058 RESID 10 (T): N 111.647 111.647 119.350 -7.703 RESID 10 (T): HA 4.080 4.080 4.525 -0.445 RESID 10 (T): H 8.107 8.107 8.833 -0.726 RESID 11 (S): N 115.520 115.520 116.045 -0.525 RESID 11 (S): HA 4.157 4.157 4.747 -0.590 RESID 11 (S): H 8.216 8.216 7.497 0.719 RESID 12 (F): N 123.128 123.128 125.059 -1.931 RESID 12 (F): HA 4.018 4.018 4.262 -0.244 RESID 12 (F): H 8.877 8.877 8.926 -0.049 RESID 13 (A): N 123.710 123.710 120.983 2.727 RESID 13 (A): HA 4.157 4.157 4.307 -0.150 RESID 13 (A): H 8.068 8.068 8.651 -0.583 RESID 14 (E): N 122.703 122.703 118.979 3.724 RESID 14 (E): HA 4.142 4.142 4.306 -0.164 RESID 14 (E): H 7.934 7.934 8.322 -0.388 RESID 15 (Y): N 116.589 116.589 120.712 -4.123 RESID 15 (Y): HA 4.343 4.343 4.264 0.079 RESID 15 (Y): H 7.394 7.394 8.386 -0.992 RESID 16 (W): N 118.490 118.490 118.810 -0.320 RESID 16 (W): HA 4.034 4.034 4.294 -0.260 RESID 16 (W): H 7.996 7.996 8.850 -0.854 RESID 17 (N): N 110.763 110.763 119.092 -8.329 RESID 17 (N): HA 4.328 4.328 4.429 -0.101 RESID 17 (N): H 8.470 8.470 7.914 0.556 RESID 18 (L): N 111.233 111.233 119.813 -8.580 RESID 18 (L): HA 3.771 3.771 4.278 -0.507 RESID 18 (L): H 8.449 8.449 8.062 0.387 RESID 19 (L): N 113.116 113.116 119.095 -5.979 RESID 19 (L): HA 4.018 4.018 4.353 -0.335 RESID 19 (L): H 7.456 7.456 7.349 0.107 RESID 20 (S): N 111.251 111.251 115.322 -4.071 RESID 20 (S): HA 3.972 3.972 3.963 0.009 RESID 20 (S): H 8.003 8.003 7.652 0.351 RESID 21 (A): N 123.375 123.375 124.707 -1.332 RESID 21 (A): HA 4.111 4.111 4.468 -0.357 RESID 21 (A): H 7.442 7.442 8.174 -0.732 RESID 22 (G): N 106.566 106.566 110.570 -4.004 RESID 22 (G): H 7.879 7.879 8.683 -0.804 RESID 23 (G): N 107.532 107.532 108.291 -0.759 RESID 23 (G): H 8.033 8.033 8.043 -0.010 RESID 24 (V): N 117.804 117.804 121.128 -3.324 RESID 24 (V): HA 3.987 3.987 4.239 -0.252 RESID 24 (V): H 7.950 7.950 8.072 -0.122 RESID 26 (P): HA 4.420 4.420 4.455 -0.035 RESID 27 (K): N 120.668 120.668 114.135 6.533 RESID 27 (K): HA 4.096 4.096 3.788 0.308 RESID 27 (K): H 8.125 8.125 8.196 -0.071 RESID 28 (I): N 121.619 121.619 114.965 6.654 RESID 28 (I): HA 4.204 4.204 3.905 0.299 RESID 28 (I): H 7.550 7.550 7.701 -0.151 RESID 29 (L): N 128.057 128.057 123.961 4.096 RESID 29 (L): HA 4.358 4.358 4.195 0.163 RESID 29 (L): H 8.593 8.593 8.313 0.280 RESID 30 (Q): N 126.353 126.353 120.322 6.031 RESID 30 (Q): HA 4.358 4.358 4.232 0.126 RESID 30 (Q): H 8.817 8.817 7.795 1.022 RESID 31 (R): N 127.641 127.641 127.591 0.050 RESID 31 (R): HA 4.266 4.266 4.564 -0.298 RESID 31 (R): H 8.659 8.659 8.719 -0.060 RESID 33 (R): N 117.135 117.135 118.771 -1.636 RESID 33 (R): HA 4.575 4.575 4.449 0.126 RESID 33 (R): H 7.952 7.952 8.433 -0.481 RESID 34 (R): N 117.368 117.368 119.854 -2.486 RESID 34 (R): HA 4.266 4.266 4.590 -0.324 RESID 34 (R): H 9.221 9.221 7.598 1.623 RESID 35 (D): N 124.250 124.250 118.292 5.958 RESID 35 (D): HA 4.559 4.559 4.619 -0.060 RESID 35 (D): H 9.062 9.062 8.718 0.344 RESID 36 (S): N 111.255 111.255 115.554 -4.299 RESID 36 (S): HA 3.957 3.957 4.366 -0.409 RESID 36 (S): H 8.009 8.009 8.446 -0.437 RESID 37 (D): N 120.379 120.379 120.447 -0.068 RESID 37 (D): HA 4.374 4.374 4.751 -0.377 RESID 37 (D): H 7.592 7.592 7.585 0.007 RESID 39 (P): HA 4.670 4.670 4.487 0.183 RESID 40 (G): N 107.269 107.269 110.086 -2.817 RESID 40 (G): H 8.425 8.425 8.594 -0.169 RESID 41 (A): N 125.640 125.640 125.768 -0.128 RESID 41 (A): HA 4.219 4.219 4.672 -0.453 RESID 41 (A): H 8.198 8.198 7.992 0.206 RESID 43 (I): N 114.105 114.105 115.876 -1.771 RESID 43 (I): HA 4.250 4.250 4.353 -0.103 RESID 43 (I): H 8.879 8.879 7.852 1.027 RESID 45 (R): N 128.339 128.339 126.516 1.823 RESID 45 (R): HA 4.111 4.111 4.105 0.006 RESID 45 (R): H 7.988 7.988 8.341 -0.353 RESID 46 (G): N 108.569 108.569 115.985 -7.416 RESID 46 (G): H 8.891 8.891 8.761 0.130 RESID 47 (N): N 115.750 115.750 121.734 -5.984 RESID 47 (N): HA 4.482 4.482 4.308 0.174 RESID 47 (N): H 7.648 7.648 8.468 -0.820 RESID 48 (G): N 107.292 107.292 104.031 3.261 RESID 48 (G): H 8.275 8.275 8.279 -0.004 RESID 49 (Y): N 116.570 116.570 118.482 -1.912 RESID 49 (Y): HA 5.054 5.054 5.376 -0.322 RESID 49 (Y): H 7.170 7.170 7.651 -0.481 N HA C CA CB H RESID 3 (S): -4.123 -0.381 ----- ----- ----- 0.153 RESID 4 (G): -1.730 ----- ----- ----- ----- 0.637 RESID 5 (A): 1.703 -0.951 ----- ----- ----- 0.770 RESID 6 (S): 0.851 -0.187 ----- ----- ----- -0.587 RESID 7 (K): 7.256 0.070 ----- ----- ----- 0.032 RESID 8 (A): 4.013 -0.099 ----- ----- ----- 1.058 RESID 10 (T): -7.703 -0.445 ----- ----- ----- -0.726 RESID 11 (S): -0.525 -0.590 ----- ----- ----- 0.719 RESID 12 (F): -1.931 -0.244 ----- ----- ----- -0.049 RESID 13 (A): 2.727 -0.150 ----- ----- ----- -0.583 RESID 14 (E): 3.724 -0.164 ----- ----- ----- -0.388 RESID 15 (Y): -4.123 0.079 ----- ----- ----- -0.992 RESID 16 (W): -0.320 -0.260 ----- ----- ----- -0.854 RESID 17 (N): -8.329 -0.101 ----- ----- ----- 0.556 RESID 18 (L): -8.580 -0.507 ----- ----- ----- 0.387 RESID 19 (L): -5.979 -0.335 ----- ----- ----- 0.107 RESID 20 (S): -4.071 0.009 ----- ----- ----- 0.351 RESID 21 (A): -1.332 -0.357 ----- ----- ----- -0.732 RESID 22 (G): -4.004 ----- ----- ----- ----- -0.804 RESID 23 (G): -0.759 ----- ----- ----- ----- -0.010 RESID 24 (V): -3.324 -0.252 ----- ----- ----- -0.122 RESID 26 (P): ----- -0.035 ----- ----- ----- ----- RESID 27 (K): 6.533 0.308 ----- ----- ----- -0.071 RESID 28 (I): 6.654 0.299 ----- ----- ----- -0.151 RESID 29 (L): 4.096 0.163 ----- ----- ----- 0.280 RESID 30 (Q): 6.031 0.126 ----- ----- ----- 1.022 RESID 31 (R): 0.050 -0.298 ----- ----- ----- -0.060 RESID 33 (R): -1.636 0.126 ----- ----- ----- -0.481 RESID 34 (R): -2.486 -0.324 ----- ----- ----- 1.623 RESID 35 (D): 5.958 -0.060 ----- ----- ----- 0.344 RESID 36 (S): -4.299 -0.409 ----- ----- ----- -0.437 RESID 37 (D): -0.068 -0.377 ----- ----- ----- 0.007 RESID 39 (P): ----- 0.183 ----- ----- ----- ----- RESID 40 (G): -2.817 ----- ----- ----- ----- -0.169 RESID 41 (A): -0.128 -0.453 ----- ----- ----- 0.206 RESID 43 (I): -1.771 -0.103 ----- ----- ----- 1.027 RESID 45 (R): 1.823 0.006 ----- ----- ----- -0.353 RESID 46 (G): -7.416 ----- ----- ----- ----- 0.130 RESID 47 (N): -5.984 0.174 ----- ----- ----- -0.820 RESID 48 (G): 3.261 ----- ----- ----- ----- -0.004 RESID 49 (Y): -1.912 -0.322 ----- ----- ----- -0.481 DATA CS_STAT_INFO N RMS: 4.311 ppm Count: 40 Average Difference: 0.802 +/- 4.289 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 49 Average Difference: 0.125 +/- 0.289 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: 0.594 ppm Count: 40 Average Difference: -0.021 +/- 0.601 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.844 110.844 110.193 0.651 RESID 2 (G): H 8.891 8.891 8.700 0.191 RESID 3 (S): N 115.464 115.464 117.743 -2.279 RESID 3 (S): HA 4.235 4.235 4.432 -0.197 RESID 3 (S): H 8.320 8.320 7.858 0.462 RESID 4 (G): N 107.189 107.189 109.831 -2.642 RESID 4 (G): H 8.571 8.571 7.853 0.718 RESID 5 (A): N 122.629 122.629 121.759 0.870 RESID 5 (A): HA 3.585 3.585 4.554 -0.969 RESID 5 (A): H 9.225 9.225 8.392 0.833 RESID 6 (S): N 119.024 119.024 115.751 3.273 RESID 6 (S): HA 4.127 4.127 4.202 -0.075 RESID 6 (S): H 8.291 8.291 8.160 0.131 RESID 7 (K): N 127.760 127.760 120.511 7.249 RESID 7 (K): HA 4.266 4.266 4.370 -0.104 RESID 7 (K): H 8.321 8.321 7.622 0.699 RESID 8 (A): N 125.595 125.595 120.993 4.602 RESID 8 (A): HA 4.219 4.219 4.584 -0.365 RESID 8 (A): H 8.200 8.200 7.837 0.363 RESID 10 (T): N 111.647 111.647 114.826 -3.179 RESID 10 (T): HA 4.080 4.080 4.528 -0.448 RESID 10 (T): H 8.107 8.107 8.749 -0.642 RESID 11 (S): N 115.520 115.520 115.573 -0.053 RESID 11 (S): HA 4.157 4.157 4.752 -0.595 RESID 11 (S): H 8.216 8.216 7.918 0.298 RESID 12 (F): N 123.128 123.128 120.052 3.076 RESID 12 (F): HA 4.018 4.018 4.413 -0.395 RESID 12 (F): H 8.877 8.877 8.592 0.285 RESID 13 (A): N 123.710 123.710 120.127 3.583 RESID 13 (A): HA 4.157 4.157 4.187 -0.030 RESID 13 (A): H 8.068 8.068 7.501 0.567 RESID 14 (E): N 122.703 122.703 116.895 5.808 RESID 14 (E): HA 4.142 4.142 4.314 -0.172 RESID 14 (E): H 7.934 7.934 7.939 -0.005 RESID 15 (Y): N 116.589 116.589 119.369 -2.780 RESID 15 (Y): HA 4.343 4.343 4.420 -0.077 RESID 15 (Y): H 7.394 7.394 8.229 -0.835 RESID 16 (W): N 118.490 118.490 121.854 -3.364 RESID 16 (W): HA 4.034 4.034 4.910 -0.876 RESID 16 (W): H 7.996 7.996 8.330 -0.334 RESID 17 (N): N 110.763 110.763 120.651 -9.888 RESID 17 (N): HA 4.328 4.328 4.262 0.066 RESID 17 (N): H 8.470 8.470 8.180 0.290 RESID 18 (L): N 111.233 111.233 119.333 -8.100 RESID 18 (L): HA 3.771 3.771 4.329 -0.558 RESID 18 (L): H 8.449 8.449 8.475 -0.026 RESID 19 (L): N 113.116 113.116 119.780 -6.664 RESID 19 (L): HA 4.018 4.018 4.396 -0.378 RESID 19 (L): H 7.456 7.456 7.345 0.111 RESID 20 (S): N 111.251 111.251 113.808 -2.557 RESID 20 (S): HA 3.972 3.972 4.190 -0.218 RESID 20 (S): H 8.003 8.003 7.600 0.403 RESID 21 (A): N 123.375 123.375 129.586 -6.211 RESID 21 (A): HA 4.111 4.111 4.532 -0.421 RESID 21 (A): H 7.442 7.442 8.845 -1.403 RESID 22 (G): N 106.566 106.566 106.508 0.058 RESID 22 (G): H 7.879 7.879 7.565 0.314 RESID 23 (G): N 107.532 107.532 109.616 -2.084 RESID 23 (G): H 8.033 8.033 7.738 0.295 RESID 24 (V): N 117.804 117.804 117.449 0.355 RESID 24 (V): HA 3.987 3.987 4.534 -0.547 RESID 24 (V): H 7.950 7.950 7.962 -0.012 RESID 26 (P): HA 4.420 4.420 4.218 0.202 RESID 27 (K): N 120.668 120.668 114.072 6.596 RESID 27 (K): HA 4.096 4.096 4.120 -0.024 RESID 27 (K): H 8.125 8.125 8.149 -0.024 RESID 28 (I): N 121.619 121.619 117.340 4.279 RESID 28 (I): HA 4.204 4.204 4.461 -0.257 RESID 28 (I): H 7.550 7.550 8.236 -0.686 RESID 29 (L): N 128.057 128.057 127.382 0.675 RESID 29 (L): HA 4.358 4.358 4.573 -0.215 RESID 29 (L): H 8.593 8.593 8.754 -0.161 RESID 30 (Q): N 126.353 126.353 120.341 6.012 RESID 30 (Q): HA 4.358 4.358 4.659 -0.301 RESID 30 (Q): H 8.817 8.817 8.021 0.796 RESID 31 (R): N 127.641 127.641 123.431 4.210 RESID 31 (R): HA 4.266 4.266 3.778 0.488 RESID 31 (R): H 8.659 8.659 8.367 0.292 RESID 33 (R): N 117.135 117.135 120.520 -3.385 RESID 33 (R): HA 4.575 4.575 4.349 0.226 RESID 33 (R): H 7.952 7.952 8.259 -0.307 RESID 34 (R): N 117.368 117.368 117.024 0.344 RESID 34 (R): HA 4.266 4.266 4.530 -0.264 RESID 34 (R): H 9.221 9.221 8.015 1.206 RESID 35 (D): N 124.250 124.250 118.594 5.656 RESID 35 (D): HA 4.559 4.559 4.805 -0.246 RESID 35 (D): H 9.062 9.062 8.711 0.351 RESID 36 (S): N 111.255 111.255 115.039 -3.784 RESID 36 (S): HA 3.957 3.957 4.454 -0.497 RESID 36 (S): H 8.009 8.009 8.309 -0.300 RESID 37 (D): N 120.379 120.379 118.778 1.601 RESID 37 (D): HA 4.374 4.374 4.754 -0.380 RESID 37 (D): H 7.592 7.592 7.716 -0.124 RESID 39 (P): HA 4.670 4.670 4.324 0.346 RESID 40 (G): N 107.269 107.269 113.183 -5.914 RESID 40 (G): H 8.425 8.425 8.662 -0.237 RESID 41 (A): N 125.640 125.640 123.866 1.774 RESID 41 (A): HA 4.219 4.219 4.428 -0.209 RESID 41 (A): H 8.198 8.198 8.270 -0.072 RESID 43 (I): N 114.105 114.105 121.960 -7.855 RESID 43 (I): HA 4.250 4.250 3.999 0.251 RESID 43 (I): H 8.879 8.879 7.565 1.314 RESID 45 (R): N 128.339 128.339 127.828 0.511 RESID 45 (R): HA 4.111 4.111 4.069 0.042 RESID 45 (R): H 7.988 7.988 8.068 -0.080 RESID 46 (G): N 108.569 108.569 112.952 -4.383 RESID 46 (G): H 8.891 8.891 8.739 0.152 RESID 47 (N): N 115.750 115.750 118.796 -3.046 RESID 47 (N): HA 4.482 4.482 4.893 -0.411 RESID 47 (N): H 7.648 7.648 7.794 -0.146 RESID 48 (G): N 107.292 107.292 106.909 0.383 RESID 48 (G): H 8.275 8.275 8.516 -0.241 RESID 49 (Y): N 116.570 116.570 119.603 -3.033 RESID 49 (Y): HA 5.054 5.054 4.982 0.071 RESID 49 (Y): H 7.170 7.170 7.888 -0.718 N HA C CA CB H RESID 3 (S): -2.279 -0.197 ----- ----- ----- 0.462 RESID 4 (G): -2.642 ----- ----- ----- ----- 0.718 RESID 5 (A): 0.870 -0.969 ----- ----- ----- 0.833 RESID 6 (S): 3.273 -0.075 ----- ----- ----- 0.131 RESID 7 (K): 7.249 -0.104 ----- ----- ----- 0.699 RESID 8 (A): 4.602 -0.365 ----- ----- ----- 0.363 RESID 10 (T): -3.179 -0.448 ----- ----- ----- -0.642 RESID 11 (S): -0.053 -0.595 ----- ----- ----- 0.298 RESID 12 (F): 3.076 -0.395 ----- ----- ----- 0.285 RESID 13 (A): 3.583 -0.030 ----- ----- ----- 0.567 RESID 14 (E): 5.808 -0.172 ----- ----- ----- -0.005 RESID 15 (Y): -2.780 -0.077 ----- ----- ----- -0.835 RESID 16 (W): -3.364 -0.876 ----- ----- ----- -0.334 RESID 17 (N): -9.888 0.066 ----- ----- ----- 0.290 RESID 18 (L): -8.100 -0.558 ----- ----- ----- -0.026 RESID 19 (L): -6.664 -0.378 ----- ----- ----- 0.111 RESID 20 (S): -2.557 -0.218 ----- ----- ----- 0.403 RESID 21 (A): -6.211 -0.421 ----- ----- ----- -1.403 RESID 22 (G): 0.058 ----- ----- ----- ----- 0.314 RESID 23 (G): -2.084 ----- ----- ----- ----- 0.295 RESID 24 (V): 0.355 -0.547 ----- ----- ----- -0.012 RESID 26 (P): ----- 0.202 ----- ----- ----- ----- RESID 27 (K): 6.596 -0.024 ----- ----- ----- -0.024 RESID 28 (I): 4.279 -0.257 ----- ----- ----- -0.686 RESID 29 (L): 0.675 -0.215 ----- ----- ----- -0.161 RESID 30 (Q): 6.012 -0.301 ----- ----- ----- 0.796 RESID 31 (R): 4.210 0.488 ----- ----- ----- 0.292 RESID 33 (R): -3.385 0.226 ----- ----- ----- -0.307 RESID 34 (R): 0.344 -0.264 ----- ----- ----- 1.206 RESID 35 (D): 5.656 -0.246 ----- ----- ----- 0.351 RESID 36 (S): -3.784 -0.497 ----- ----- ----- -0.300 RESID 37 (D): 1.601 -0.380 ----- ----- ----- -0.124 RESID 39 (P): ----- 0.346 ----- ----- ----- ----- RESID 40 (G): -5.914 ----- ----- ----- ----- -0.237 RESID 41 (A): 1.774 -0.209 ----- ----- ----- -0.072 RESID 43 (I): -7.855 0.251 ----- ----- ----- 1.314 RESID 45 (R): 0.511 0.042 ----- ----- ----- -0.080 RESID 46 (G): -4.383 ----- ----- ----- ----- 0.152 RESID 47 (N): -3.046 -0.411 ----- ----- ----- -0.146 RESID 48 (G): 0.383 ----- ----- ----- ----- -0.241 RESID 49 (Y): -3.033 0.071 ----- ----- ----- -0.718 DATA CS_STAT_INFO N RMS: 4.344 ppm Count: 40 Average Difference: 0.491 +/- 4.371 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 49 Average Difference: 0.169 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.539 ppm Count: 40 Average Difference: -0.093 +/- 0.538 ppm