For BMRB entry 18912: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 119.545 -2.779 RESID 2 (C): HA 3.571 3.571 4.597 -1.026 RESID 2 (C): H 8.485 8.485 7.564 0.921 RESID 3 (E): N 124.348 124.348 122.161 2.187 RESID 3 (E): HA 3.963 3.963 4.082 -0.119 RESID 3 (E): H 9.345 9.345 8.394 0.951 RESID 4 (R): N 119.167 119.167 119.289 -0.122 RESID 4 (R): HA 3.959 3.959 3.998 -0.039 RESID 4 (R): H 8.390 8.390 8.175 0.215 RESID 5 (E): N 114.022 114.022 115.937 -1.915 RESID 5 (E): HA 4.231 4.231 4.061 0.170 RESID 5 (E): H 8.309 8.309 8.428 -0.119 RESID 6 (Q): N 113.489 113.489 112.712 0.777 RESID 6 (Q): HA 4.545 4.545 4.461 0.084 RESID 6 (Q): H 7.210 7.210 7.725 -0.515 RESID 7 (Q): N 114.953 114.953 115.315 -0.362 RESID 7 (Q): HA 4.090 4.090 4.146 -0.056 RESID 7 (Q): H 7.454 7.454 8.004 -0.550 RESID 8 (L): N 118.695 118.695 118.350 0.345 RESID 8 (L): HA 4.713 4.713 4.567 0.146 RESID 8 (L): H 7.414 7.414 7.726 -0.312 RESID 9 (E): HA 4.308 4.308 4.313 -0.005 RESID 9 (E): CA 55.627 55.627 54.849 0.778 RESID 9 (E): CB 31.778 31.778 32.061 -0.283 RESID 9 (E): H 8.250 8.250 8.315 -0.065 RESID 10 (S): N 120.943 120.943 117.254 3.689 RESID 10 (S): HA 5.063 5.063 5.131 -0.068 RESID 10 (S): H 8.886 8.886 8.361 0.525 RESID 11 (C): N 118.295 118.295 117.387 0.908 RESID 11 (C): HA 4.843 4.843 5.274 -0.431 RESID 11 (C): H 8.094 8.094 8.798 -0.704 RESID 12 (A): N 123.087 123.087 121.092 1.995 RESID 12 (A): HA 4.794 4.794 4.712 0.082 RESID 12 (A): H 8.419 8.419 8.341 0.078 RESID 13 (C): N 123.511 123.511 123.471 0.040 RESID 13 (C): HA 4.203 4.203 4.426 -0.223 RESID 13 (C): H 9.174 9.174 8.497 0.677 RESID 14 (N): N 118.292 118.292 121.853 -3.561 RESID 14 (N): HA 4.513 4.513 4.354 0.159 RESID 14 (N): H 8.290 8.290 8.753 -0.463 RESID 15 (E): N 119.065 119.065 118.342 0.723 RESID 15 (E): HA 4.472 4.472 4.346 0.126 RESID 15 (E): H 8.197 8.197 8.189 0.008 RESID 16 (T): HA 3.823 3.823 3.985 -0.162 RESID 16 (T): CA 67.200 67.200 66.102 1.099 RESID 16 (T): CB 68.382 68.382 68.791 -0.409 RESID 17 (D): HA 4.482 4.482 4.489 -0.007 RESID 17 (D): CA 56.483 56.483 56.542 -0.059 RESID 17 (D): CB 40.004 40.004 41.212 -1.208 RESID 18 (N): N 114.925 114.925 117.085 -2.160 RESID 18 (N): HA 4.974 4.974 4.671 0.303 RESID 18 (N): H 7.606 7.606 8.892 -1.286 RESID 19 (S): N 115.866 115.866 117.268 -1.402 RESID 19 (S): HA 4.209 4.209 4.475 -0.266 RESID 19 (S): H 7.702 7.702 8.039 -0.337 RESID 20 (C): N 118.266 118.266 117.580 0.686 RESID 20 (C): HA 4.978 4.978 4.598 0.380 RESID 20 (C): H 8.811 8.811 7.875 0.936 RESID 21 (K): N 120.561 120.561 119.485 1.076 RESID 21 (K): HA 5.112 5.112 4.861 0.251 RESID 21 (K): H 7.715 7.715 7.400 0.315 RESID 22 (V): N 119.640 119.640 122.200 -2.560 RESID 22 (V): HA 3.755 3.755 4.201 -0.446 RESID 22 (V): H 8.422 8.422 8.155 0.267 RESID 23 (C): N 129.569 129.569 126.282 3.287 RESID 23 (C): HA 5.401 5.401 4.975 0.426 RESID 23 (C): H 9.030 9.030 8.519 0.511 RESID 24 (C): N 116.307 116.307 120.951 -4.644 RESID 24 (C): HA 5.390 5.390 5.555 -0.165 RESID 24 (C): H 8.746 8.746 9.368 -0.622 RESID 25 (R): N 125.239 125.239 121.995 3.244 RESID 25 (R): HA 4.933 4.933 5.561 -0.628 RESID 25 (R): H 9.219 9.219 8.869 0.350 RESID 26 (D): N 125.707 125.707 125.969 -0.262 RESID 26 (D): HA 4.691 4.691 4.752 -0.061 RESID 26 (D): H 8.825 8.825 8.325 0.500 RESID 27 (L): N 117.682 117.682 117.500 0.182 RESID 27 (L): HA 4.163 4.163 4.181 -0.018 RESID 27 (L): H 8.238 8.238 8.397 -0.159 RESID 28 (S): N 115.328 115.328 111.895 3.433 RESID 28 (S): HA 4.550 4.550 4.444 0.106 RESID 28 (S): H 8.413 8.413 8.521 -0.108 RESID 29 (G): N 110.481 110.481 110.702 -0.221 RESID 29 (G): H 8.296 8.296 7.640 0.656 RESID 30 (R): N 123.895 123.895 118.482 5.413 RESID 30 (R): HA 4.268 4.268 4.689 -0.421 RESID 30 (R): H 8.180 8.180 9.042 -0.862 RESID 31 (C): N 124.749 124.749 120.132 4.617 RESID 31 (C): HA 4.838 4.838 5.267 -0.429 RESID 31 (C): H 9.030 9.030 8.525 0.505 RESID 32 (V): N 125.179 125.179 127.263 -2.084 RESID 32 (V): HA 5.056 5.056 4.727 0.329 RESID 32 (V): H 8.634 8.634 9.275 -0.641 RESID 33 (P): HA 5.105 5.105 4.617 0.488 RESID 34 (Y): N 125.935 125.935 126.992 -1.057 RESID 34 (Y): HA 4.419 4.419 4.344 0.075 RESID 34 (Y): H 8.900 8.900 9.301 -0.401 RESID 35 (V): N 128.155 128.155 126.935 1.220 RESID 35 (V): HA 4.179 4.179 4.901 -0.722 RESID 35 (V): H 7.347 7.347 8.000 -0.653 RESID 36 (D): N 125.146 125.146 123.942 1.204 RESID 36 (D): HA 4.355 4.355 4.855 -0.500 RESID 36 (D): H 8.367 8.367 7.900 0.467 RESID 37 (A): N 119.166 119.166 121.731 -2.565 RESID 37 (A): HA 4.127 4.127 4.159 -0.032 RESID 37 (A): H 8.215 8.215 8.680 -0.465 RESID 38 (E): N 117.714 117.714 116.632 1.082 RESID 38 (E): HA 4.377 4.377 4.391 -0.014 RESID 38 (E): H 8.253 8.253 7.909 0.344 RESID 39 (Q): N 112.433 112.433 113.829 -1.396 RESID 39 (Q): HA 3.574 3.574 3.920 -0.346 RESID 39 (Q): H 8.145 8.145 8.048 0.097 RESID 40 (K): N 120.092 120.092 119.739 0.353 RESID 40 (K): HA 4.502 4.502 4.177 0.325 RESID 40 (K): H 8.436 8.436 8.077 0.359 RESID 41 (N): N 115.767 115.767 119.532 -3.765 RESID 41 (N): HA 4.925 4.925 5.097 -0.172 RESID 41 (N): H 8.151 8.151 8.356 -0.205 RESID 42 (L): N 121.155 121.155 121.422 -0.267 RESID 42 (L): HA 4.320 4.320 4.705 -0.385 RESID 42 (L): H 9.130 9.130 8.397 0.733 RESID 43 (F): N 120.509 120.509 124.547 -4.038 RESID 43 (F): HA 5.465 5.465 4.844 0.621 RESID 43 (F): H 8.406 8.406 8.280 0.126 RESID 44 (L): N 120.978 120.978 126.839 -5.861 RESID 44 (L): HA 4.278 4.278 4.081 0.197 RESID 44 (L): H 8.427 8.427 8.664 -0.237 RESID 45 (R): N 120.074 120.074 118.480 1.594 RESID 45 (R): HA 4.044 4.044 3.894 0.150 RESID 45 (R): H 8.291 8.291 8.015 0.276 RESID 46 (K): N 121.707 121.707 119.582 2.125 RESID 46 (K): HA 3.808 3.808 4.557 -0.749 RESID 46 (K): H 8.110 8.110 8.031 0.079 RESID 47 (G): N 114.992 114.992 110.019 4.973 RESID 47 (G): H 9.514 9.514 9.155 0.359 RESID 48 (K): N 122.565 122.565 122.221 0.344 RESID 48 (K): HA 4.584 4.584 4.666 -0.082 RESID 48 (K): H 7.855 7.855 7.721 0.134 RESID 49 (P): HA 4.509 4.509 4.132 0.377 RESID 50 (C): N 118.602 118.602 126.021 -7.419 RESID 50 (C): HA 4.939 4.939 4.796 0.143 RESID 50 (C): H 8.274 8.274 8.472 -0.198 RESID 51 (T): N 112.483 112.483 118.116 -5.633 RESID 51 (T): HA 3.798 3.798 4.016 -0.218 RESID 51 (T): H 7.498 7.498 8.777 -1.279 RESID 52 (V): N 108.404 108.404 116.417 -8.013 RESID 52 (V): HA 4.603 4.603 4.434 0.170 RESID 52 (V): H 6.672 6.672 7.642 -0.970 RESID 53 (G): N 109.222 109.222 108.637 0.585 RESID 53 (G): H 6.481 6.481 7.166 -0.685 RESID 54 (F): N 127.065 127.065 118.680 8.385 RESID 54 (F): HA 5.128 5.128 5.599 -0.471 RESID 54 (F): H 9.314 9.314 9.369 -0.055 RESID 55 (C): N 121.901 121.901 120.802 1.099 RESID 55 (C): HA 5.121 5.121 5.429 -0.308 RESID 55 (C): H 9.375 9.375 8.911 0.464 RESID 56 (D): N 127.032 127.032 124.942 2.090 RESID 56 (D): HA 4.785 4.785 5.088 -0.303 RESID 56 (D): H 9.135 9.135 8.633 0.502 RESID 57 (M): N 113.781 113.781 118.879 -5.098 RESID 57 (M): HA 4.405 4.405 4.263 0.142 RESID 57 (M): H 8.246 8.246 8.534 -0.288 RESID 58 (N): N 118.453 118.453 117.278 1.175 RESID 58 (N): HA 4.651 4.651 4.492 0.159 RESID 58 (N): H 8.678 8.678 7.879 0.799 RESID 59 (G): N 107.488 107.488 107.642 -0.154 RESID 59 (G): H 7.820 7.820 8.005 -0.185 RESID 60 (K): N 123.743 123.743 117.647 6.096 RESID 60 (K): HA 4.414 4.414 4.859 -0.445 RESID 60 (K): H 8.471 8.471 7.307 1.164 RESID 61 (C): N 124.711 124.711 122.227 2.484 RESID 61 (C): HA 4.599 4.599 5.238 -0.639 RESID 61 (C): H 8.613 8.613 8.751 -0.138 N HA C CA CB H RESID 3 (E): 2.187 -0.119 ----- ----- ----- 0.951 RESID 4 (R): -0.122 -0.039 ----- ----- ----- 0.215 RESID 5 (E): -1.915 0.170 ----- ----- ----- -0.119 RESID 6 (Q): 0.777 0.084 ----- ----- ----- -0.515 RESID 7 (Q): -0.362 -0.056 ----- ----- ----- -0.550 RESID 8 (L): 0.345 0.146 ----- ----- ----- -0.312 RESID 9 (E): ----- -0.005 ----- 0.778 -0.283 -0.065 RESID 10 (S): 3.689 -0.068 ----- ----- ----- 0.525 RESID 11 (C): 0.908 -0.431 ----- ----- ----- -0.704 RESID 12 (A): 1.995 0.082 ----- ----- ----- 0.078 RESID 13 (C): 0.040 -0.223 ----- ----- ----- 0.677 RESID 14 (N): -3.561 0.159 ----- ----- ----- -0.463 RESID 15 (E): 0.723 0.126 ----- ----- ----- 0.008 RESID 16 (T): ----- -0.162 ----- 1.099 -0.409 ----- RESID 17 (D): ----- -0.007 ----- -0.059 -1.208 ----- RESID 18 (N): -2.160 0.303 ----- ----- ----- -1.286 RESID 19 (S): -1.402 -0.266 ----- ----- ----- -0.337 RESID 20 (C): 0.686 0.380 ----- ----- ----- 0.936 RESID 21 (K): 1.076 0.251 ----- ----- ----- 0.315 RESID 22 (V): -2.560 -0.446 ----- ----- ----- 0.267 RESID 23 (C): 3.287 0.426 ----- ----- ----- 0.511 RESID 24 (C): -4.644 -0.165 ----- ----- ----- -0.622 RESID 25 (R): 3.244 -0.628 ----- ----- ----- 0.350 RESID 26 (D): -0.262 -0.061 ----- ----- ----- 0.500 RESID 27 (L): 0.182 -0.018 ----- ----- ----- -0.159 RESID 28 (S): 3.433 0.106 ----- ----- ----- -0.108 RESID 29 (G): -0.221 ----- ----- ----- ----- 0.656 RESID 30 (R): 5.413 -0.421 ----- ----- ----- -0.862 RESID 31 (C): 4.617 -0.429 ----- ----- ----- 0.505 RESID 32 (V): -2.084 0.329 ----- ----- ----- -0.641 RESID 33 (P): ----- 0.488 ----- ----- ----- ----- RESID 34 (Y): -1.057 0.075 ----- ----- ----- -0.401 RESID 35 (V): 1.220 -0.722 ----- ----- ----- -0.653 RESID 36 (D): 1.204 -0.500 ----- ----- ----- 0.467 RESID 37 (A): -2.565 -0.032 ----- ----- ----- -0.465 RESID 38 (E): 1.082 -0.014 ----- ----- ----- 0.344 RESID 39 (Q): -1.396 -0.346 ----- ----- ----- 0.097 RESID 40 (K): 0.353 0.325 ----- ----- ----- 0.359 RESID 41 (N): -3.765 -0.172 ----- ----- ----- -0.205 RESID 42 (L): -0.267 -0.385 ----- ----- ----- 0.733 RESID 43 (F): -4.038 0.621 ----- ----- ----- 0.126 RESID 44 (L): -5.861 0.197 ----- ----- ----- -0.237 RESID 45 (R): 1.594 0.150 ----- ----- ----- 0.276 RESID 46 (K): 2.125 -0.749 ----- ----- ----- 0.079 RESID 47 (G): 4.973 ----- ----- ----- ----- 0.359 RESID 48 (K): 0.344 -0.082 ----- ----- ----- 0.134 RESID 49 (P): ----- 0.377 ----- ----- ----- ----- RESID 50 (C): -7.419 0.143 ----- ----- ----- -0.198 RESID 51 (T): -5.633 -0.218 ----- ----- ----- -1.279 RESID 52 (V): -8.013 0.170 ----- ----- ----- -0.970 RESID 53 (G): 0.585 ----- ----- ----- ----- -0.685 RESID 54 (F): 8.385 -0.471 ----- ----- ----- -0.055 RESID 55 (C): 1.099 -0.308 ----- ----- ----- 0.464 RESID 56 (D): 2.090 -0.303 ----- ----- ----- 0.502 RESID 57 (M): -5.098 0.142 ----- ----- ----- -0.288 RESID 58 (N): 1.175 0.159 ----- ----- ----- 0.799 RESID 59 (G): -0.154 ----- ----- ----- ----- -0.185 RESID 60 (K): 6.096 -0.445 ----- ----- ----- 1.164 RESID 61 (C): 2.484 -0.639 ----- ----- ----- -0.138 DATA CS_STAT_INFO N RMS: 3.253 ppm Count: 55 Average Difference: -0.001 +/- 3.283 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 64 Average Difference: 0.042 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.778 ppm Count: 3 Average Difference: -0.606 +/- 0.598 ppm DATA CS_STAT_INFO CB RMS: 0.754 ppm Count: 3 Average Difference: 0.633 +/- 0.502 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 56 Average Difference: -0.015 +/- 0.564 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 119.701 -2.935 RESID 2 (C): HA 3.571 3.571 4.325 -0.754 RESID 2 (C): H 8.485 8.485 8.758 -0.273 RESID 3 (E): N 124.348 124.348 123.172 1.176 RESID 3 (E): HA 3.963 3.963 4.053 -0.090 RESID 3 (E): H 9.345 9.345 8.572 0.773 RESID 4 (R): N 119.167 119.167 118.999 0.168 RESID 4 (R): HA 3.959 3.959 4.132 -0.173 RESID 4 (R): H 8.390 8.390 8.298 0.092 RESID 5 (E): N 114.022 114.022 116.711 -2.689 RESID 5 (E): HA 4.231 4.231 3.985 0.246 RESID 5 (E): H 8.309 8.309 8.244 0.065 RESID 6 (Q): N 113.489 113.489 115.040 -1.551 RESID 6 (Q): HA 4.545 4.545 4.511 0.034 RESID 6 (Q): H 7.210 7.210 8.101 -0.891 RESID 7 (Q): N 114.953 114.953 113.629 1.324 RESID 7 (Q): HA 4.090 4.090 4.098 -0.008 RESID 7 (Q): H 7.454 7.454 7.925 -0.471 RESID 8 (L): N 118.695 118.695 119.027 -0.332 RESID 8 (L): HA 4.713 4.713 4.488 0.225 RESID 8 (L): H 7.414 7.414 7.312 0.102 RESID 9 (E): HA 4.308 4.308 4.288 0.020 RESID 9 (E): CA 55.627 55.627 55.915 -0.288 RESID 9 (E): CB 31.778 31.778 31.057 0.721 RESID 9 (E): H 8.250 8.250 8.767 -0.517 RESID 10 (S): N 120.943 120.943 117.316 3.627 RESID 10 (S): HA 5.063 5.063 4.747 0.316 RESID 10 (S): H 8.886 8.886 8.351 0.535 RESID 11 (C): N 118.295 118.295 118.932 -0.637 RESID 11 (C): HA 4.843 4.843 4.673 0.170 RESID 11 (C): H 8.094 8.094 8.566 -0.472 RESID 12 (A): N 123.087 123.087 121.892 1.195 RESID 12 (A): HA 4.794 4.794 4.795 -0.001 RESID 12 (A): H 8.419 8.419 8.341 0.078 RESID 13 (C): N 123.511 123.511 122.427 1.084 RESID 13 (C): HA 4.203 4.203 4.457 -0.254 RESID 13 (C): H 9.174 9.174 8.407 0.767 RESID 14 (N): N 118.292 118.292 121.450 -3.158 RESID 14 (N): HA 4.513 4.513 4.470 0.043 RESID 14 (N): H 8.290 8.290 8.707 -0.417 RESID 15 (E): N 119.065 119.065 118.089 0.976 RESID 15 (E): HA 4.472 4.472 4.282 0.190 RESID 15 (E): H 8.197 8.197 7.912 0.285 RESID 16 (T): HA 3.823 3.823 4.048 -0.225 RESID 16 (T): CA 67.200 67.200 66.831 0.369 RESID 16 (T): CB 68.382 68.382 68.845 -0.463 RESID 17 (D): HA 4.482 4.482 4.480 0.002 RESID 17 (D): CA 56.483 56.483 57.166 -0.683 RESID 17 (D): CB 40.004 40.004 41.082 -1.078 RESID 18 (N): N 114.925 114.925 116.991 -2.066 RESID 18 (N): HA 4.974 4.974 4.565 0.409 RESID 18 (N): H 7.606 7.606 9.102 -1.496 RESID 19 (S): N 115.866 115.866 115.078 0.788 RESID 19 (S): HA 4.209 4.209 4.449 -0.240 RESID 19 (S): H 7.702 7.702 7.855 -0.153 RESID 20 (C): N 118.266 118.266 120.548 -2.282 RESID 20 (C): HA 4.978 4.978 4.688 0.290 RESID 20 (C): H 8.811 8.811 7.604 1.207 RESID 21 (K): N 120.561 120.561 119.583 0.978 RESID 21 (K): HA 5.112 5.112 5.012 0.100 RESID 21 (K): H 7.715 7.715 7.765 -0.050 RESID 22 (V): N 119.640 119.640 123.662 -4.022 RESID 22 (V): HA 3.755 3.755 3.838 -0.083 RESID 22 (V): H 8.422 8.422 8.578 -0.156 RESID 23 (C): N 129.569 129.569 126.020 3.549 RESID 23 (C): HA 5.401 5.401 5.265 0.136 RESID 23 (C): H 9.030 9.030 8.670 0.360 RESID 24 (C): N 116.307 116.307 120.836 -4.529 RESID 24 (C): HA 5.390 5.390 5.435 -0.045 RESID 24 (C): H 8.746 8.746 9.380 -0.634 RESID 25 (R): N 125.239 125.239 120.096 5.143 RESID 25 (R): HA 4.933 4.933 5.396 -0.463 RESID 25 (R): H 9.219 9.219 8.651 0.568 RESID 26 (D): N 125.707 125.707 123.151 2.556 RESID 26 (D): HA 4.691 4.691 4.980 -0.289 RESID 26 (D): H 8.825 8.825 8.655 0.170 RESID 27 (L): N 117.682 117.682 115.116 2.566 RESID 27 (L): HA 4.163 4.163 4.323 -0.160 RESID 27 (L): H 8.238 8.238 8.296 -0.058 RESID 28 (S): N 115.328 115.328 115.140 0.188 RESID 28 (S): HA 4.550 4.550 4.475 0.075 RESID 28 (S): H 8.413 8.413 8.653 -0.240 RESID 29 (G): N 110.481 110.481 109.509 0.972 RESID 29 (G): H 8.296 8.296 7.742 0.554 RESID 30 (R): N 123.895 123.895 119.977 3.918 RESID 30 (R): HA 4.268 4.268 4.510 -0.242 RESID 30 (R): H 8.180 8.180 8.729 -0.549 RESID 31 (C): N 124.749 124.749 121.840 2.909 RESID 31 (C): HA 4.838 4.838 5.213 -0.375 RESID 31 (C): H 9.030 9.030 8.723 0.307 RESID 32 (V): N 125.179 125.179 122.667 2.512 RESID 32 (V): HA 5.056 5.056 4.775 0.281 RESID 32 (V): H 8.634 8.634 8.795 -0.161 RESID 33 (P): HA 5.105 5.105 4.732 0.373 RESID 34 (Y): N 125.935 125.935 126.407 -0.472 RESID 34 (Y): HA 4.419 4.419 4.390 0.029 RESID 34 (Y): H 8.900 8.900 9.175 -0.275 RESID 35 (V): N 128.155 128.155 125.943 2.212 RESID 35 (V): HA 4.179 4.179 4.988 -0.809 RESID 35 (V): H 7.347 7.347 8.140 -0.793 RESID 36 (D): N 125.146 125.146 122.295 2.851 RESID 36 (D): HA 4.355 4.355 5.125 -0.770 RESID 36 (D): H 8.367 8.367 7.931 0.436 RESID 37 (A): N 119.166 119.166 121.292 -2.126 RESID 37 (A): HA 4.127 4.127 4.176 -0.049 RESID 37 (A): H 8.215 8.215 8.734 -0.519 RESID 38 (E): N 117.714 117.714 116.758 0.956 RESID 38 (E): HA 4.377 4.377 4.316 0.062 RESID 38 (E): H 8.253 8.253 7.919 0.334 RESID 39 (Q): N 112.433 112.433 115.197 -2.764 RESID 39 (Q): HA 3.574 3.574 4.040 -0.466 RESID 39 (Q): H 8.145 8.145 8.165 -0.020 RESID 40 (K): N 120.092 120.092 118.277 1.815 RESID 40 (K): HA 4.502 4.502 4.364 0.138 RESID 40 (K): H 8.436 8.436 7.549 0.887 RESID 41 (N): N 115.767 115.767 119.547 -3.780 RESID 41 (N): HA 4.925 4.925 5.125 -0.200 RESID 41 (N): H 8.151 8.151 8.433 -0.282 RESID 42 (L): N 121.155 121.155 121.990 -0.835 RESID 42 (L): HA 4.320 4.320 4.532 -0.212 RESID 42 (L): H 9.130 9.130 8.513 0.617 RESID 43 (F): N 120.509 120.509 121.985 -1.476 RESID 43 (F): HA 5.465 5.465 4.917 0.548 RESID 43 (F): H 8.406 8.406 8.064 0.342 RESID 44 (L): N 120.978 120.978 122.345 -1.367 RESID 44 (L): HA 4.278 4.278 4.065 0.213 RESID 44 (L): H 8.427 8.427 8.788 -0.361 RESID 45 (R): N 120.074 120.074 119.442 0.632 RESID 45 (R): HA 4.044 4.044 4.384 -0.340 RESID 45 (R): H 8.291 8.291 8.453 -0.162 RESID 46 (K): N 121.707 121.707 118.447 3.260 RESID 46 (K): HA 3.808 3.808 4.471 -0.663 RESID 46 (K): H 8.110 8.110 8.315 -0.205 RESID 47 (G): N 114.992 114.992 113.023 1.969 RESID 47 (G): H 9.514 9.514 9.262 0.252 RESID 48 (K): N 122.565 122.565 121.572 0.993 RESID 48 (K): HA 4.584 4.584 4.948 -0.364 RESID 48 (K): H 7.855 7.855 7.722 0.133 RESID 49 (P): HA 4.509 4.509 4.768 -0.259 RESID 50 (C): N 118.602 118.602 121.997 -3.395 RESID 50 (C): HA 4.939 4.939 4.885 0.054 RESID 50 (C): H 8.274 8.274 8.539 -0.265 RESID 51 (T): N 112.483 112.483 115.288 -2.805 RESID 51 (T): HA 3.798 3.798 4.053 -0.255 RESID 51 (T): H 7.498 7.498 8.191 -0.693 RESID 52 (V): N 108.404 108.404 118.681 -10.277 RESID 52 (V): HA 4.603 4.603 4.135 0.468 RESID 52 (V): H 6.672 6.672 7.983 -1.311 RESID 53 (G): N 109.222 109.222 107.227 1.995 RESID 53 (G): H 6.481 6.481 7.426 -0.945 RESID 54 (F): N 127.065 127.065 119.673 7.392 RESID 54 (F): HA 5.128 5.128 5.472 -0.344 RESID 54 (F): H 9.314 9.314 8.985 0.329 RESID 55 (C): N 121.901 121.901 121.013 0.888 RESID 55 (C): HA 5.121 5.121 5.316 -0.195 RESID 55 (C): H 9.375 9.375 9.211 0.164 RESID 56 (D): N 127.032 127.032 124.024 3.008 RESID 56 (D): HA 4.785 4.785 5.051 -0.266 RESID 56 (D): H 9.135 9.135 9.044 0.091 RESID 57 (M): N 113.781 113.781 117.770 -3.989 RESID 57 (M): HA 4.405 4.405 4.674 -0.269 RESID 57 (M): H 8.246 8.246 8.554 -0.308 RESID 58 (N): N 118.453 118.453 116.196 2.257 RESID 58 (N): HA 4.651 4.651 4.456 0.195 RESID 58 (N): H 8.678 8.678 7.855 0.823 RESID 59 (G): N 107.488 107.488 107.876 -0.388 RESID 59 (G): H 7.820 7.820 8.076 -0.256 RESID 60 (K): N 123.743 123.743 119.218 4.525 RESID 60 (K): HA 4.414 4.414 4.800 -0.386 RESID 60 (K): H 8.471 8.471 7.689 0.782 RESID 61 (C): N 124.711 124.711 121.587 3.124 RESID 61 (C): HA 4.599 4.599 5.142 -0.543 RESID 61 (C): H 8.613 8.613 8.908 -0.295 N HA C CA CB H RESID 3 (E): 1.176 -0.090 ----- ----- ----- 0.773 RESID 4 (R): 0.168 -0.173 ----- ----- ----- 0.092 RESID 5 (E): -2.689 0.246 ----- ----- ----- 0.065 RESID 6 (Q): -1.551 0.034 ----- ----- ----- -0.891 RESID 7 (Q): 1.324 -0.008 ----- ----- ----- -0.471 RESID 8 (L): -0.332 0.225 ----- ----- ----- 0.102 RESID 9 (E): ----- 0.020 ----- -0.288 0.721 -0.517 RESID 10 (S): 3.627 0.316 ----- ----- ----- 0.535 RESID 11 (C): -0.637 0.170 ----- ----- ----- -0.472 RESID 12 (A): 1.195 -0.001 ----- ----- ----- 0.078 RESID 13 (C): 1.084 -0.254 ----- ----- ----- 0.767 RESID 14 (N): -3.158 0.043 ----- ----- ----- -0.417 RESID 15 (E): 0.976 0.190 ----- ----- ----- 0.285 RESID 16 (T): ----- -0.225 ----- 0.369 -0.463 ----- RESID 17 (D): ----- 0.002 ----- -0.683 -1.078 ----- RESID 18 (N): -2.066 0.409 ----- ----- ----- -1.496 RESID 19 (S): 0.788 -0.240 ----- ----- ----- -0.153 RESID 20 (C): -2.282 0.290 ----- ----- ----- 1.207 RESID 21 (K): 0.978 0.100 ----- ----- ----- -0.050 RESID 22 (V): -4.022 -0.083 ----- ----- ----- -0.156 RESID 23 (C): 3.549 0.136 ----- ----- ----- 0.360 RESID 24 (C): -4.529 -0.045 ----- ----- ----- -0.634 RESID 25 (R): 5.143 -0.463 ----- ----- ----- 0.568 RESID 26 (D): 2.556 -0.289 ----- ----- ----- 0.170 RESID 27 (L): 2.566 -0.160 ----- ----- ----- -0.058 RESID 28 (S): 0.188 0.075 ----- ----- ----- -0.240 RESID 29 (G): 0.972 ----- ----- ----- ----- 0.554 RESID 30 (R): 3.918 -0.242 ----- ----- ----- -0.549 RESID 31 (C): 2.909 -0.375 ----- ----- ----- 0.307 RESID 32 (V): 2.512 0.281 ----- ----- ----- -0.161 RESID 33 (P): ----- 0.373 ----- ----- ----- ----- RESID 34 (Y): -0.472 0.029 ----- ----- ----- -0.275 RESID 35 (V): 2.212 -0.809 ----- ----- ----- -0.793 RESID 36 (D): 2.851 -0.770 ----- ----- ----- 0.436 RESID 37 (A): -2.126 -0.049 ----- ----- ----- -0.519 RESID 38 (E): 0.956 0.062 ----- ----- ----- 0.334 RESID 39 (Q): -2.764 -0.466 ----- ----- ----- -0.020 RESID 40 (K): 1.815 0.138 ----- ----- ----- 0.887 RESID 41 (N): -3.780 -0.200 ----- ----- ----- -0.282 RESID 42 (L): -0.835 -0.212 ----- ----- ----- 0.617 RESID 43 (F): -1.476 0.548 ----- ----- ----- 0.342 RESID 44 (L): -1.367 0.213 ----- ----- ----- -0.361 RESID 45 (R): 0.632 -0.340 ----- ----- ----- -0.162 RESID 46 (K): 3.260 -0.663 ----- ----- ----- -0.205 RESID 47 (G): 1.969 ----- ----- ----- ----- 0.252 RESID 48 (K): 0.993 -0.364 ----- ----- ----- 0.133 RESID 49 (P): ----- -0.259 ----- ----- ----- ----- RESID 50 (C): -3.395 0.054 ----- ----- ----- -0.265 RESID 51 (T): -2.805 -0.255 ----- ----- ----- -0.693 RESID 52 (V): -10.277 0.468 ----- ----- ----- -1.311 RESID 53 (G): 1.995 ----- ----- ----- ----- -0.945 RESID 54 (F): 7.392 -0.344 ----- ----- ----- 0.329 RESID 55 (C): 0.888 -0.195 ----- ----- ----- 0.164 RESID 56 (D): 3.008 -0.266 ----- ----- ----- 0.091 RESID 57 (M): -3.989 -0.269 ----- ----- ----- -0.308 RESID 58 (N): 2.257 0.195 ----- ----- ----- 0.823 RESID 59 (G): -0.388 ----- ----- ----- ----- -0.256 RESID 60 (K): 4.525 -0.386 ----- ----- ----- 0.782 RESID 61 (C): 3.124 -0.543 ----- ----- ----- -0.295 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 55 Average Difference: -0.284 +/- 2.996 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 64 Average Difference: 0.076 +/- 0.346 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: 0.478 ppm Count: 3 Average Difference: 0.200 +/- 0.532 ppm DATA CS_STAT_INFO CB RMS: 0.795 ppm Count: 3 Average Difference: 0.273 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 56 Average Difference: 0.039 +/- 0.547 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 118.346 -1.580 RESID 2 (C): HA 3.571 3.571 3.908 -0.337 RESID 2 (C): H 8.485 8.485 9.223 -0.738 RESID 3 (E): N 124.348 124.348 120.637 3.711 RESID 3 (E): HA 3.963 3.963 4.414 -0.451 RESID 3 (E): H 9.345 9.345 8.084 1.261 RESID 4 (R): N 119.167 119.167 118.985 0.182 RESID 4 (R): HA 3.959 3.959 4.143 -0.184 RESID 4 (R): H 8.390 8.390 8.345 0.045 RESID 5 (E): N 114.022 114.022 118.430 -4.408 RESID 5 (E): HA 4.231 4.231 4.151 0.080 RESID 5 (E): H 8.309 8.309 8.460 -0.151 RESID 6 (Q): N 113.489 113.489 117.005 -3.516 RESID 6 (Q): HA 4.545 4.545 4.532 0.013 RESID 6 (Q): H 7.210 7.210 7.561 -0.351 RESID 7 (Q): N 114.953 114.953 112.998 1.955 RESID 7 (Q): HA 4.090 4.090 4.048 0.042 RESID 7 (Q): H 7.454 7.454 7.899 -0.445 RESID 8 (L): N 118.695 118.695 118.300 0.395 RESID 8 (L): HA 4.713 4.713 4.437 0.276 RESID 8 (L): H 7.414 7.414 8.031 -0.617 RESID 9 (E): HA 4.308 4.308 4.620 -0.312 RESID 9 (E): CA 55.627 55.627 54.066 1.561 RESID 9 (E): CB 31.778 31.778 33.516 -1.738 RESID 9 (E): H 8.250 8.250 8.141 0.109 RESID 10 (S): N 120.943 120.943 115.899 5.044 RESID 10 (S): HA 5.063 5.063 4.558 0.505 RESID 10 (S): H 8.886 8.886 8.366 0.520 RESID 11 (C): N 118.295 118.295 117.493 0.802 RESID 11 (C): HA 4.843 4.843 4.587 0.256 RESID 11 (C): H 8.094 8.094 8.567 -0.473 RESID 12 (A): N 123.087 123.087 122.033 1.054 RESID 12 (A): HA 4.794 4.794 4.761 0.033 RESID 12 (A): H 8.419 8.419 8.320 0.099 RESID 13 (C): N 123.511 123.511 122.644 0.867 RESID 13 (C): HA 4.203 4.203 4.426 -0.223 RESID 13 (C): H 9.174 9.174 8.339 0.835 RESID 14 (N): N 118.292 118.292 120.865 -2.573 RESID 14 (N): HA 4.513 4.513 4.529 -0.016 RESID 14 (N): H 8.290 8.290 8.745 -0.455 RESID 15 (E): N 119.065 119.065 118.774 0.291 RESID 15 (E): HA 4.472 4.472 4.291 0.181 RESID 15 (E): H 8.197 8.197 7.883 0.314 RESID 16 (T): HA 3.823 3.823 4.010 -0.187 RESID 16 (T): CA 67.200 67.200 66.951 0.249 RESID 16 (T): CB 68.382 68.382 68.874 -0.492 RESID 17 (D): HA 4.482 4.482 4.516 -0.034 RESID 17 (D): CA 56.483 56.483 57.081 -0.598 RESID 17 (D): CB 40.004 40.004 41.045 -1.041 RESID 18 (N): N 114.925 114.925 117.591 -2.666 RESID 18 (N): HA 4.974 4.974 4.605 0.369 RESID 18 (N): H 7.606 7.606 8.986 -1.380 RESID 19 (S): N 115.866 115.866 114.019 1.847 RESID 19 (S): HA 4.209 4.209 4.450 -0.241 RESID 19 (S): H 7.702 7.702 7.638 0.064 RESID 20 (C): N 118.266 118.266 120.375 -2.109 RESID 20 (C): HA 4.978 4.978 4.640 0.338 RESID 20 (C): H 8.811 8.811 7.612 1.199 RESID 21 (K): N 120.561 120.561 119.401 1.160 RESID 21 (K): HA 5.112 5.112 4.954 0.158 RESID 21 (K): H 7.715 7.715 7.766 -0.051 RESID 22 (V): N 119.640 119.640 122.519 -2.879 RESID 22 (V): HA 3.755 3.755 3.945 -0.190 RESID 22 (V): H 8.422 8.422 8.401 0.021 RESID 23 (C): N 129.569 129.569 126.404 3.165 RESID 23 (C): HA 5.401 5.401 5.182 0.219 RESID 23 (C): H 9.030 9.030 8.517 0.513 RESID 24 (C): N 116.307 116.307 120.633 -4.326 RESID 24 (C): HA 5.390 5.390 5.021 0.369 RESID 24 (C): H 8.746 8.746 9.479 -0.733 RESID 25 (R): N 125.239 125.239 120.112 5.127 RESID 25 (R): HA 4.933 4.933 5.567 -0.634 RESID 25 (R): H 9.219 9.219 8.864 0.355 RESID 26 (D): N 125.707 125.707 121.683 4.024 RESID 26 (D): HA 4.691 4.691 4.896 -0.205 RESID 26 (D): H 8.825 8.825 8.378 0.447 RESID 27 (L): N 117.682 117.682 119.564 -1.882 RESID 27 (L): HA 4.163 4.163 4.254 -0.091 RESID 27 (L): H 8.238 8.238 8.456 -0.218 RESID 28 (S): N 115.328 115.328 114.048 1.280 RESID 28 (S): HA 4.550 4.550 4.477 0.073 RESID 28 (S): H 8.413 8.413 8.534 -0.121 RESID 29 (G): N 110.481 110.481 110.401 0.080 RESID 29 (G): H 8.296 8.296 7.916 0.380 RESID 30 (R): N 123.895 123.895 119.751 4.144 RESID 30 (R): HA 4.268 4.268 4.562 -0.294 RESID 30 (R): H 8.180 8.180 8.715 -0.535 RESID 31 (C): N 124.749 124.749 120.644 4.105 RESID 31 (C): HA 4.838 4.838 5.266 -0.428 RESID 31 (C): H 9.030 9.030 8.699 0.331 RESID 32 (V): N 125.179 125.179 121.228 3.951 RESID 32 (V): HA 5.056 5.056 5.000 0.056 RESID 32 (V): H 8.634 8.634 9.105 -0.471 RESID 33 (P): HA 5.105 5.105 4.770 0.335 RESID 34 (Y): N 125.935 125.935 126.390 -0.455 RESID 34 (Y): HA 4.419 4.419 4.551 -0.132 RESID 34 (Y): H 8.900 8.900 9.350 -0.450 RESID 35 (V): N 128.155 128.155 127.032 1.123 RESID 35 (V): HA 4.179 4.179 5.042 -0.863 RESID 35 (V): H 7.347 7.347 8.056 -0.709 RESID 36 (D): N 125.146 125.146 125.070 0.076 RESID 36 (D): HA 4.355 4.355 4.888 -0.533 RESID 36 (D): H 8.367 8.367 8.032 0.335 RESID 37 (A): N 119.166 119.166 120.611 -1.445 RESID 37 (A): HA 4.127 4.127 4.254 -0.127 RESID 37 (A): H 8.215 8.215 8.575 -0.360 RESID 38 (E): N 117.714 117.714 116.882 0.832 RESID 38 (E): HA 4.377 4.377 4.339 0.038 RESID 38 (E): H 8.253 8.253 8.036 0.217 RESID 39 (Q): N 112.433 112.433 114.365 -1.932 RESID 39 (Q): HA 3.574 3.574 3.923 -0.349 RESID 39 (Q): H 8.145 8.145 8.140 0.005 RESID 40 (K): N 120.092 120.092 118.224 1.868 RESID 40 (K): HA 4.502 4.502 4.391 0.111 RESID 40 (K): H 8.436 8.436 7.624 0.812 RESID 41 (N): N 115.767 115.767 120.788 -5.021 RESID 41 (N): HA 4.925 4.925 5.649 -0.724 RESID 41 (N): H 8.151 8.151 8.445 -0.294 RESID 42 (L): N 121.155 121.155 120.103 1.052 RESID 42 (L): HA 4.320 4.320 4.737 -0.417 RESID 42 (L): H 9.130 9.130 8.618 0.512 RESID 43 (F): N 120.509 120.509 122.488 -1.979 RESID 43 (F): HA 5.465 5.465 4.786 0.679 RESID 43 (F): H 8.406 8.406 8.631 -0.225 RESID 44 (L): N 120.978 120.978 125.345 -4.367 RESID 44 (L): HA 4.278 4.278 3.799 0.479 RESID 44 (L): H 8.427 8.427 8.053 0.374 RESID 45 (R): N 120.074 120.074 118.742 1.332 RESID 45 (R): HA 4.044 4.044 4.096 -0.052 RESID 45 (R): H 8.291 8.291 8.072 0.219 RESID 46 (K): N 121.707 121.707 122.233 -0.526 RESID 46 (K): HA 3.808 3.808 4.441 -0.633 RESID 46 (K): H 8.110 8.110 8.544 -0.434 RESID 47 (G): N 114.992 114.992 116.146 -1.154 RESID 47 (G): H 9.514 9.514 9.181 0.333 RESID 48 (K): N 122.565 122.565 119.892 2.673 RESID 48 (K): HA 4.584 4.584 5.028 -0.444 RESID 48 (K): H 7.855 7.855 7.609 0.246 RESID 49 (P): HA 4.509 4.509 4.707 -0.198 RESID 50 (C): N 118.602 118.602 122.404 -3.802 RESID 50 (C): HA 4.939 4.939 4.862 0.077 RESID 50 (C): H 8.274 8.274 8.602 -0.328 RESID 51 (T): N 112.483 112.483 115.434 -2.951 RESID 51 (T): HA 3.798 3.798 4.064 -0.266 RESID 51 (T): H 7.498 7.498 8.281 -0.783 RESID 52 (V): N 108.404 108.404 117.748 -9.344 RESID 52 (V): HA 4.603 4.603 4.234 0.369 RESID 52 (V): H 6.672 6.672 8.023 -1.351 RESID 53 (G): N 109.222 109.222 108.269 0.953 RESID 53 (G): H 6.481 6.481 7.212 -0.731 RESID 54 (F): N 127.065 127.065 118.848 8.217 RESID 54 (F): HA 5.128 5.128 5.406 -0.278 RESID 54 (F): H 9.314 9.314 8.866 0.448 RESID 55 (C): N 121.901 121.901 123.277 -1.376 RESID 55 (C): HA 5.121 5.121 5.304 -0.183 RESID 55 (C): H 9.375 9.375 9.080 0.295 RESID 56 (D): N 127.032 127.032 128.201 -1.169 RESID 56 (D): HA 4.785 4.785 5.071 -0.286 RESID 56 (D): H 9.135 9.135 8.962 0.173 RESID 57 (M): N 113.781 113.781 119.928 -6.147 RESID 57 (M): HA 4.405 4.405 4.297 0.108 RESID 57 (M): H 8.246 8.246 8.605 -0.359 RESID 58 (N): N 118.453 118.453 117.028 1.425 RESID 58 (N): HA 4.651 4.651 4.549 0.102 RESID 58 (N): H 8.678 8.678 7.824 0.854 RESID 59 (G): N 107.488 107.488 107.922 -0.434 RESID 59 (G): H 7.820 7.820 8.380 -0.560 RESID 60 (K): N 123.743 123.743 117.646 6.097 RESID 60 (K): HA 4.414 4.414 4.849 -0.435 RESID 60 (K): H 8.471 8.471 7.463 1.008 RESID 61 (C): N 124.711 124.711 119.867 4.844 RESID 61 (C): HA 4.599 4.599 5.693 -1.094 RESID 61 (C): H 8.613 8.613 8.903 -0.290 N HA C CA CB H RESID 3 (E): 3.711 -0.451 ----- ----- ----- 1.261 RESID 4 (R): 0.182 -0.184 ----- ----- ----- 0.045 RESID 5 (E): -4.408 0.080 ----- ----- ----- -0.151 RESID 6 (Q): -3.516 0.013 ----- ----- ----- -0.351 RESID 7 (Q): 1.955 0.042 ----- ----- ----- -0.445 RESID 8 (L): 0.395 0.276 ----- ----- ----- -0.617 RESID 9 (E): ----- -0.312 ----- 1.561 -1.738 0.109 RESID 10 (S): 5.044 0.505 ----- ----- ----- 0.520 RESID 11 (C): 0.802 0.256 ----- ----- ----- -0.473 RESID 12 (A): 1.054 0.033 ----- ----- ----- 0.099 RESID 13 (C): 0.867 -0.223 ----- ----- ----- 0.835 RESID 14 (N): -2.573 -0.016 ----- ----- ----- -0.455 RESID 15 (E): 0.291 0.181 ----- ----- ----- 0.314 RESID 16 (T): ----- -0.187 ----- 0.249 -0.492 ----- RESID 17 (D): ----- -0.034 ----- -0.598 -1.041 ----- RESID 18 (N): -2.666 0.369 ----- ----- ----- -1.380 RESID 19 (S): 1.847 -0.241 ----- ----- ----- 0.064 RESID 20 (C): -2.109 0.338 ----- ----- ----- 1.199 RESID 21 (K): 1.160 0.158 ----- ----- ----- -0.051 RESID 22 (V): -2.879 -0.190 ----- ----- ----- 0.021 RESID 23 (C): 3.165 0.219 ----- ----- ----- 0.513 RESID 24 (C): -4.326 0.369 ----- ----- ----- -0.733 RESID 25 (R): 5.127 -0.634 ----- ----- ----- 0.355 RESID 26 (D): 4.024 -0.205 ----- ----- ----- 0.447 RESID 27 (L): -1.882 -0.091 ----- ----- ----- -0.218 RESID 28 (S): 1.280 0.073 ----- ----- ----- -0.121 RESID 29 (G): 0.080 ----- ----- ----- ----- 0.380 RESID 30 (R): 4.144 -0.294 ----- ----- ----- -0.535 RESID 31 (C): 4.105 -0.428 ----- ----- ----- 0.331 RESID 32 (V): 3.951 0.056 ----- ----- ----- -0.471 RESID 33 (P): ----- 0.335 ----- ----- ----- ----- RESID 34 (Y): -0.455 -0.132 ----- ----- ----- -0.450 RESID 35 (V): 1.123 -0.863 ----- ----- ----- -0.709 RESID 36 (D): 0.076 -0.533 ----- ----- ----- 0.335 RESID 37 (A): -1.445 -0.127 ----- ----- ----- -0.360 RESID 38 (E): 0.832 0.038 ----- ----- ----- 0.217 RESID 39 (Q): -1.932 -0.349 ----- ----- ----- 0.005 RESID 40 (K): 1.868 0.111 ----- ----- ----- 0.812 RESID 41 (N): -5.021 -0.724 ----- ----- ----- -0.294 RESID 42 (L): 1.052 -0.417 ----- ----- ----- 0.512 RESID 43 (F): -1.979 0.679 ----- ----- ----- -0.225 RESID 44 (L): -4.367 0.479 ----- ----- ----- 0.374 RESID 45 (R): 1.332 -0.052 ----- ----- ----- 0.219 RESID 46 (K): -0.526 -0.633 ----- ----- ----- -0.434 RESID 47 (G): -1.154 ----- ----- ----- ----- 0.333 RESID 48 (K): 2.673 -0.444 ----- ----- ----- 0.246 RESID 49 (P): ----- -0.198 ----- ----- ----- ----- RESID 50 (C): -3.802 0.077 ----- ----- ----- -0.328 RESID 51 (T): -2.951 -0.266 ----- ----- ----- -0.783 RESID 52 (V): -9.344 0.369 ----- ----- ----- -1.351 RESID 53 (G): 0.953 ----- ----- ----- ----- -0.731 RESID 54 (F): 8.217 -0.278 ----- ----- ----- 0.448 RESID 55 (C): -1.376 -0.183 ----- ----- ----- 0.295 RESID 56 (D): -1.169 -0.286 ----- ----- ----- 0.173 RESID 57 (M): -6.147 0.108 ----- ----- ----- -0.359 RESID 58 (N): 1.425 0.102 ----- ----- ----- 0.854 RESID 59 (G): -0.434 ----- ----- ----- ----- -0.560 RESID 60 (K): 6.097 -0.435 ----- ----- ----- 1.008 RESID 61 (C): 4.844 -1.094 ----- ----- ----- -0.290 DATA CS_STAT_INFO N RMS: 3.279 ppm Count: 55 Average Difference: -0.102 +/- 3.308 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 64 Average Difference: 0.075 +/- 0.383 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: 0.976 ppm Count: 3 Average Difference: -0.404 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 3 Average Difference: 1.091 +/- 0.625 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 56 Average Difference: 0.023 +/- 0.571 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 120.661 -3.895 RESID 2 (C): HA 3.571 3.571 4.295 -0.724 RESID 2 (C): H 8.485 8.485 7.575 0.910 RESID 3 (E): N 124.348 124.348 124.214 0.134 RESID 3 (E): HA 3.963 3.963 4.194 -0.231 RESID 3 (E): H 9.345 9.345 8.183 1.162 RESID 4 (R): N 119.167 119.167 119.161 0.006 RESID 4 (R): HA 3.959 3.959 4.288 -0.329 RESID 4 (R): H 8.390 8.390 8.221 0.169 RESID 5 (E): N 114.022 114.022 119.287 -5.265 RESID 5 (E): HA 4.231 4.231 4.094 0.137 RESID 5 (E): H 8.309 8.309 8.335 -0.026 RESID 6 (Q): N 113.489 113.489 115.947 -2.458 RESID 6 (Q): HA 4.545 4.545 4.403 0.142 RESID 6 (Q): H 7.210 7.210 8.008 -0.798 RESID 7 (Q): N 114.953 114.953 112.916 2.037 RESID 7 (Q): HA 4.090 4.090 4.043 0.047 RESID 7 (Q): H 7.454 7.454 7.989 -0.535 RESID 8 (L): N 118.695 118.695 119.991 -1.296 RESID 8 (L): HA 4.713 4.713 4.333 0.380 RESID 8 (L): H 7.414 7.414 7.183 0.231 RESID 9 (E): HA 4.308 4.308 4.184 0.124 RESID 9 (E): CA 55.627 55.627 55.496 0.131 RESID 9 (E): CB 31.778 31.778 31.373 0.405 RESID 9 (E): H 8.250 8.250 8.772 -0.522 RESID 10 (S): N 120.943 120.943 117.767 3.176 RESID 10 (S): HA 5.063 5.063 4.438 0.625 RESID 10 (S): H 8.886 8.886 8.304 0.582 RESID 11 (C): N 118.295 118.295 118.681 -0.386 RESID 11 (C): HA 4.843 4.843 4.670 0.173 RESID 11 (C): H 8.094 8.094 8.338 -0.244 RESID 12 (A): N 123.087 123.087 122.487 0.600 RESID 12 (A): HA 4.794 4.794 4.563 0.231 RESID 12 (A): H 8.419 8.419 8.311 0.108 RESID 13 (C): N 123.511 123.511 123.287 0.224 RESID 13 (C): HA 4.203 4.203 4.378 -0.175 RESID 13 (C): H 9.174 9.174 8.313 0.861 RESID 14 (N): N 118.292 118.292 121.149 -2.857 RESID 14 (N): HA 4.513 4.513 4.360 0.153 RESID 14 (N): H 8.290 8.290 8.598 -0.308 RESID 15 (E): N 119.065 119.065 117.948 1.117 RESID 15 (E): HA 4.472 4.472 4.287 0.185 RESID 15 (E): H 8.197 8.197 7.961 0.236 RESID 16 (T): HA 3.823 3.823 3.954 -0.131 RESID 16 (T): CA 67.200 67.200 66.935 0.265 RESID 16 (T): CB 68.382 68.382 68.839 -0.457 RESID 17 (D): HA 4.482 4.482 4.392 0.090 RESID 17 (D): CA 56.483 56.483 56.957 -0.474 RESID 17 (D): CB 40.004 40.004 40.919 -0.915 RESID 18 (N): N 114.925 114.925 117.079 -2.154 RESID 18 (N): HA 4.974 4.974 4.469 0.505 RESID 18 (N): H 7.606 7.606 8.979 -1.373 RESID 19 (S): N 115.866 115.866 115.038 0.828 RESID 19 (S): HA 4.209 4.209 4.342 -0.133 RESID 19 (S): H 7.702 7.702 7.572 0.130 RESID 20 (C): N 118.266 118.266 120.940 -2.674 RESID 20 (C): HA 4.978 4.978 4.251 0.727 RESID 20 (C): H 8.811 8.811 7.853 0.958 RESID 21 (K): N 120.561 120.561 119.877 0.684 RESID 21 (K): HA 5.112 5.112 4.537 0.575 RESID 21 (K): H 7.715 7.715 7.418 0.297 RESID 22 (V): N 119.640 119.640 124.506 -4.866 RESID 22 (V): HA 3.755 3.755 3.988 -0.233 RESID 22 (V): H 8.422 8.422 8.200 0.222 RESID 23 (C): N 129.569 129.569 125.740 3.829 RESID 23 (C): HA 5.401 5.401 5.328 0.073 RESID 23 (C): H 9.030 9.030 8.186 0.844 RESID 24 (C): N 116.307 116.307 121.348 -5.041 RESID 24 (C): HA 5.390 5.390 5.246 0.144 RESID 24 (C): H 8.746 8.746 9.475 -0.729 RESID 25 (R): N 125.239 125.239 120.346 4.893 RESID 25 (R): HA 4.933 4.933 5.474 -0.541 RESID 25 (R): H 9.219 9.219 8.846 0.373 RESID 26 (D): N 125.707 125.707 121.566 4.141 RESID 26 (D): HA 4.691 4.691 4.898 -0.207 RESID 26 (D): H 8.825 8.825 8.397 0.428 RESID 27 (L): N 117.682 117.682 119.307 -1.625 RESID 27 (L): HA 4.163 4.163 4.180 -0.017 RESID 27 (L): H 8.238 8.238 8.523 -0.285 RESID 28 (S): N 115.328 115.328 113.953 1.375 RESID 28 (S): HA 4.550 4.550 4.462 0.088 RESID 28 (S): H 8.413 8.413 8.621 -0.208 RESID 29 (G): N 110.481 110.481 110.638 -0.157 RESID 29 (G): H 8.296 8.296 8.175 0.121 RESID 30 (R): N 123.895 123.895 120.126 3.769 RESID 30 (R): HA 4.268 4.268 4.471 -0.203 RESID 30 (R): H 8.180 8.180 7.616 0.564 RESID 31 (C): N 124.749 124.749 122.565 2.184 RESID 31 (C): HA 4.838 4.838 5.313 -0.475 RESID 31 (C): H 9.030 9.030 8.602 0.428 RESID 32 (V): N 125.179 125.179 121.532 3.647 RESID 32 (V): HA 5.056 5.056 4.787 0.269 RESID 32 (V): H 8.634 8.634 9.162 -0.528 RESID 33 (P): HA 5.105 5.105 4.653 0.452 RESID 34 (Y): N 125.935 125.935 127.753 -1.818 RESID 34 (Y): HA 4.419 4.419 4.322 0.097 RESID 34 (Y): H 8.900 8.900 9.383 -0.483 RESID 35 (V): N 128.155 128.155 126.280 1.875 RESID 35 (V): HA 4.179 4.179 4.788 -0.609 RESID 35 (V): H 7.347 7.347 8.056 -0.709 RESID 36 (D): N 125.146 125.146 124.214 0.932 RESID 36 (D): HA 4.355 4.355 4.910 -0.555 RESID 36 (D): H 8.367 8.367 8.094 0.273 RESID 37 (A): N 119.166 119.166 121.459 -2.293 RESID 37 (A): HA 4.127 4.127 4.188 -0.061 RESID 37 (A): H 8.215 8.215 8.732 -0.517 RESID 38 (E): N 117.714 117.714 116.855 0.859 RESID 38 (E): HA 4.377 4.377 4.393 -0.016 RESID 38 (E): H 8.253 8.253 7.918 0.335 RESID 39 (Q): N 112.433 112.433 113.910 -1.477 RESID 39 (Q): HA 3.574 3.574 3.955 -0.381 RESID 39 (Q): H 8.145 8.145 8.191 -0.046 RESID 40 (K): N 120.092 120.092 119.519 0.573 RESID 40 (K): HA 4.502 4.502 4.200 0.302 RESID 40 (K): H 8.436 8.436 8.048 0.388 RESID 41 (N): N 115.767 115.767 119.558 -3.791 RESID 41 (N): HA 4.925 4.925 4.876 0.049 RESID 41 (N): H 8.151 8.151 8.449 -0.298 RESID 42 (L): N 121.155 121.155 124.938 -3.783 RESID 42 (L): HA 4.320 4.320 4.788 -0.468 RESID 42 (L): H 9.130 9.130 8.231 0.899 RESID 43 (F): N 120.509 120.509 126.682 -6.173 RESID 43 (F): HA 5.465 5.465 4.669 0.796 RESID 43 (F): H 8.406 8.406 8.758 -0.352 RESID 44 (L): N 120.978 120.978 128.649 -7.671 RESID 44 (L): HA 4.278 4.278 4.275 0.003 RESID 44 (L): H 8.427 8.427 8.538 -0.111 RESID 45 (R): N 120.074 120.074 120.276 -0.202 RESID 45 (R): HA 4.044 4.044 4.596 -0.552 RESID 45 (R): H 8.291 8.291 8.342 -0.051 RESID 46 (K): N 121.707 121.707 120.716 0.991 RESID 46 (K): HA 3.808 3.808 4.140 -0.332 RESID 46 (K): H 8.110 8.110 8.475 -0.365 RESID 47 (G): N 114.992 114.992 115.139 -0.147 RESID 47 (G): H 9.514 9.514 9.306 0.208 RESID 48 (K): N 122.565 122.565 121.072 1.493 RESID 48 (K): HA 4.584 4.584 4.961 -0.377 RESID 48 (K): H 7.855 7.855 7.621 0.234 RESID 49 (P): HA 4.509 4.509 4.604 -0.095 RESID 50 (C): N 118.602 118.602 120.748 -2.146 RESID 50 (C): HA 4.939 4.939 4.611 0.328 RESID 50 (C): H 8.274 8.274 8.575 -0.301 RESID 51 (T): N 112.483 112.483 115.477 -2.994 RESID 51 (T): HA 3.798 3.798 3.939 -0.141 RESID 51 (T): H 7.498 7.498 8.353 -0.855 RESID 52 (V): N 108.404 108.404 117.096 -8.692 RESID 52 (V): HA 4.603 4.603 4.089 0.514 RESID 52 (V): H 6.672 6.672 8.062 -1.390 RESID 53 (G): N 109.222 109.222 106.905 2.317 RESID 53 (G): H 6.481 6.481 7.122 -0.641 RESID 54 (F): N 127.065 127.065 119.532 7.533 RESID 54 (F): HA 5.128 5.128 5.372 -0.244 RESID 54 (F): H 9.314 9.314 9.448 -0.134 RESID 55 (C): N 121.901 121.901 121.392 0.509 RESID 55 (C): HA 5.121 5.121 5.030 0.091 RESID 55 (C): H 9.375 9.375 9.119 0.256 RESID 56 (D): N 127.032 127.032 126.538 0.494 RESID 56 (D): HA 4.785 4.785 4.934 -0.149 RESID 56 (D): H 9.135 9.135 9.043 0.092 RESID 57 (M): N 113.781 113.781 119.817 -6.036 RESID 57 (M): HA 4.405 4.405 4.364 0.041 RESID 57 (M): H 8.246 8.246 8.505 -0.259 RESID 58 (N): N 118.453 118.453 116.632 1.821 RESID 58 (N): HA 4.651 4.651 4.574 0.077 RESID 58 (N): H 8.678 8.678 8.009 0.669 RESID 59 (G): N 107.488 107.488 107.387 0.101 RESID 59 (G): H 7.820 7.820 7.988 -0.168 RESID 60 (K): N 123.743 123.743 117.619 6.124 RESID 60 (K): HA 4.414 4.414 4.869 -0.455 RESID 60 (K): H 8.471 8.471 7.546 0.925 RESID 61 (C): N 124.711 124.711 121.638 3.073 RESID 61 (C): HA 4.599 4.599 5.516 -0.917 RESID 61 (C): H 8.613 8.613 8.774 -0.162 N HA C CA CB H RESID 3 (E): 0.134 -0.231 ----- ----- ----- 1.162 RESID 4 (R): 0.006 -0.329 ----- ----- ----- 0.169 RESID 5 (E): -5.265 0.137 ----- ----- ----- -0.026 RESID 6 (Q): -2.458 0.142 ----- ----- ----- -0.798 RESID 7 (Q): 2.037 0.047 ----- ----- ----- -0.535 RESID 8 (L): -1.296 0.380 ----- ----- ----- 0.231 RESID 9 (E): ----- 0.124 ----- 0.131 0.405 -0.522 RESID 10 (S): 3.176 0.625 ----- ----- ----- 0.582 RESID 11 (C): -0.386 0.173 ----- ----- ----- -0.244 RESID 12 (A): 0.600 0.231 ----- ----- ----- 0.108 RESID 13 (C): 0.224 -0.175 ----- ----- ----- 0.861 RESID 14 (N): -2.857 0.153 ----- ----- ----- -0.308 RESID 15 (E): 1.117 0.185 ----- ----- ----- 0.236 RESID 16 (T): ----- -0.131 ----- 0.265 -0.457 ----- RESID 17 (D): ----- 0.090 ----- -0.474 -0.915 ----- RESID 18 (N): -2.154 0.505 ----- ----- ----- -1.373 RESID 19 (S): 0.828 -0.133 ----- ----- ----- 0.130 RESID 20 (C): -2.674 0.727 ----- ----- ----- 0.958 RESID 21 (K): 0.684 0.575 ----- ----- ----- 0.297 RESID 22 (V): -4.866 -0.233 ----- ----- ----- 0.222 RESID 23 (C): 3.829 0.073 ----- ----- ----- 0.844 RESID 24 (C): -5.041 0.144 ----- ----- ----- -0.729 RESID 25 (R): 4.893 -0.541 ----- ----- ----- 0.373 RESID 26 (D): 4.141 -0.207 ----- ----- ----- 0.428 RESID 27 (L): -1.625 -0.017 ----- ----- ----- -0.285 RESID 28 (S): 1.375 0.088 ----- ----- ----- -0.208 RESID 29 (G): -0.157 ----- ----- ----- ----- 0.121 RESID 30 (R): 3.769 -0.203 ----- ----- ----- 0.564 RESID 31 (C): 2.184 -0.475 ----- ----- ----- 0.428 RESID 32 (V): 3.647 0.269 ----- ----- ----- -0.528 RESID 33 (P): ----- 0.452 ----- ----- ----- ----- RESID 34 (Y): -1.818 0.097 ----- ----- ----- -0.483 RESID 35 (V): 1.875 -0.609 ----- ----- ----- -0.709 RESID 36 (D): 0.932 -0.555 ----- ----- ----- 0.273 RESID 37 (A): -2.293 -0.061 ----- ----- ----- -0.517 RESID 38 (E): 0.859 -0.016 ----- ----- ----- 0.335 RESID 39 (Q): -1.477 -0.381 ----- ----- ----- -0.046 RESID 40 (K): 0.573 0.302 ----- ----- ----- 0.388 RESID 41 (N): -3.791 0.049 ----- ----- ----- -0.298 RESID 42 (L): -3.783 -0.468 ----- ----- ----- 0.899 RESID 43 (F): -6.173 0.796 ----- ----- ----- -0.352 RESID 44 (L): -7.671 0.003 ----- ----- ----- -0.111 RESID 45 (R): -0.202 -0.552 ----- ----- ----- -0.051 RESID 46 (K): 0.991 -0.332 ----- ----- ----- -0.365 RESID 47 (G): -0.147 ----- ----- ----- ----- 0.208 RESID 48 (K): 1.493 -0.377 ----- ----- ----- 0.234 RESID 49 (P): ----- -0.095 ----- ----- ----- ----- RESID 50 (C): -2.146 0.328 ----- ----- ----- -0.301 RESID 51 (T): -2.994 -0.141 ----- ----- ----- -0.855 RESID 52 (V): -8.692 0.514 ----- ----- ----- -1.390 RESID 53 (G): 2.317 ----- ----- ----- ----- -0.641 RESID 54 (F): 7.533 -0.244 ----- ----- ----- -0.134 RESID 55 (C): 0.509 0.091 ----- ----- ----- 0.256 RESID 56 (D): 0.494 -0.149 ----- ----- ----- 0.092 RESID 57 (M): -6.036 0.041 ----- ----- ----- -0.259 RESID 58 (N): 1.821 0.077 ----- ----- ----- 0.669 RESID 59 (G): 0.101 ----- ----- ----- ----- -0.168 RESID 60 (K): 6.124 -0.455 ----- ----- ----- 0.925 RESID 61 (C): 3.073 -0.917 ----- ----- ----- -0.162 DATA CS_STAT_INFO N RMS: 3.338 ppm Count: 55 Average Difference: 0.337 +/- 3.352 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 64 Average Difference: -0.006 +/- 0.385 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: 0.323 ppm Count: 3 Average Difference: 0.026 +/- 0.394 ppm DATA CS_STAT_INFO CB RMS: 0.635 ppm Count: 3 Average Difference: 0.322 +/- 0.670 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 56 Average Difference: -0.009 +/- 0.564 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 120.696 -3.930 RESID 2 (C): HA 3.571 3.571 4.078 -0.507 RESID 2 (C): H 8.485 8.485 8.959 -0.474 RESID 3 (E): N 124.348 124.348 121.249 3.099 RESID 3 (E): HA 3.963 3.963 4.099 -0.136 RESID 3 (E): H 9.345 9.345 8.381 0.964 RESID 4 (R): N 119.167 119.167 118.763 0.404 RESID 4 (R): HA 3.959 3.959 4.185 -0.226 RESID 4 (R): H 8.390 8.390 8.282 0.108 RESID 5 (E): N 114.022 114.022 117.928 -3.906 RESID 5 (E): HA 4.231 4.231 4.328 -0.097 RESID 5 (E): H 8.309 8.309 7.985 0.324 RESID 6 (Q): N 113.489 113.489 115.697 -2.208 RESID 6 (Q): HA 4.545 4.545 4.565 -0.020 RESID 6 (Q): H 7.210 7.210 8.187 -0.977 RESID 7 (Q): N 114.953 114.953 113.412 1.541 RESID 7 (Q): HA 4.090 4.090 4.078 0.012 RESID 7 (Q): H 7.454 7.454 8.103 -0.649 RESID 8 (L): N 118.695 118.695 118.368 0.327 RESID 8 (L): HA 4.713 4.713 4.518 0.195 RESID 8 (L): H 7.414 7.414 7.468 -0.054 RESID 9 (E): HA 4.308 4.308 4.548 -0.240 RESID 9 (E): CA 55.627 55.627 53.901 1.726 RESID 9 (E): CB 31.778 31.778 31.828 -0.050 RESID 9 (E): H 8.250 8.250 8.613 -0.363 RESID 10 (S): N 120.943 120.943 115.270 5.673 RESID 10 (S): HA 5.063 5.063 5.103 -0.040 RESID 10 (S): H 8.886 8.886 8.360 0.526 RESID 11 (C): N 118.295 118.295 121.960 -3.665 RESID 11 (C): HA 4.843 4.843 4.750 0.093 RESID 11 (C): H 8.094 8.094 8.828 -0.734 RESID 12 (A): N 123.087 123.087 121.578 1.509 RESID 12 (A): HA 4.794 4.794 4.592 0.202 RESID 12 (A): H 8.419 8.419 8.319 0.100 RESID 13 (C): N 123.511 123.511 123.007 0.504 RESID 13 (C): HA 4.203 4.203 4.424 -0.221 RESID 13 (C): H 9.174 9.174 8.441 0.733 RESID 14 (N): N 118.292 118.292 120.674 -2.382 RESID 14 (N): HA 4.513 4.513 4.376 0.137 RESID 14 (N): H 8.290 8.290 8.735 -0.445 RESID 15 (E): N 119.065 119.065 117.796 1.269 RESID 15 (E): HA 4.472 4.472 4.313 0.159 RESID 15 (E): H 8.197 8.197 7.863 0.334 RESID 16 (T): HA 3.823 3.823 4.009 -0.186 RESID 16 (T): CA 67.200 67.200 66.619 0.581 RESID 16 (T): CB 68.382 68.382 68.871 -0.489 RESID 17 (D): HA 4.482 4.482 4.467 0.015 RESID 17 (D): CA 56.483 56.483 57.095 -0.612 RESID 17 (D): CB 40.004 40.004 40.853 -0.849 RESID 18 (N): N 114.925 114.925 116.855 -1.930 RESID 18 (N): HA 4.974 4.974 4.762 0.212 RESID 18 (N): H 7.606 7.606 8.873 -1.267 RESID 19 (S): N 115.866 115.866 117.277 -1.411 RESID 19 (S): HA 4.209 4.209 4.427 -0.218 RESID 19 (S): H 7.702 7.702 7.922 -0.220 RESID 20 (C): N 118.266 118.266 118.143 0.123 RESID 20 (C): HA 4.978 4.978 4.712 0.266 RESID 20 (C): H 8.811 8.811 7.838 0.973 RESID 21 (K): N 120.561 120.561 120.235 0.326 RESID 21 (K): HA 5.112 5.112 5.004 0.108 RESID 21 (K): H 7.715 7.715 7.402 0.313 RESID 22 (V): N 119.640 119.640 123.870 -4.230 RESID 22 (V): HA 3.755 3.755 4.129 -0.374 RESID 22 (V): H 8.422 8.422 8.158 0.264 RESID 23 (C): N 129.569 129.569 126.147 3.422 RESID 23 (C): HA 5.401 5.401 5.270 0.131 RESID 23 (C): H 9.030 9.030 8.415 0.615 RESID 24 (C): N 116.307 116.307 121.735 -5.428 RESID 24 (C): HA 5.390 5.390 5.553 -0.163 RESID 24 (C): H 8.746 8.746 9.466 -0.720 RESID 25 (R): N 125.239 125.239 121.547 3.692 RESID 25 (R): HA 4.933 4.933 5.180 -0.247 RESID 25 (R): H 9.219 9.219 8.344 0.875 RESID 26 (D): N 125.707 125.707 124.784 0.923 RESID 26 (D): HA 4.691 4.691 4.765 -0.074 RESID 26 (D): H 8.825 8.825 8.808 0.017 RESID 27 (L): N 117.682 117.682 117.350 0.332 RESID 27 (L): HA 4.163 4.163 4.255 -0.092 RESID 27 (L): H 8.238 8.238 8.535 -0.297 RESID 28 (S): N 115.328 115.328 112.472 2.856 RESID 28 (S): HA 4.550 4.550 4.494 0.056 RESID 28 (S): H 8.413 8.413 8.445 -0.032 RESID 29 (G): N 110.481 110.481 109.413 1.068 RESID 29 (G): H 8.296 8.296 7.922 0.374 RESID 30 (R): N 123.895 123.895 120.162 3.733 RESID 30 (R): HA 4.268 4.268 4.529 -0.261 RESID 30 (R): H 8.180 8.180 8.802 -0.622 RESID 31 (C): N 124.749 124.749 123.143 1.606 RESID 31 (C): HA 4.838 4.838 5.318 -0.480 RESID 31 (C): H 9.030 9.030 8.913 0.117 RESID 32 (V): N 125.179 125.179 122.099 3.080 RESID 32 (V): HA 5.056 5.056 4.744 0.312 RESID 32 (V): H 8.634 8.634 9.175 -0.541 RESID 33 (P): HA 5.105 5.105 4.617 0.488 RESID 34 (Y): N 125.935 125.935 127.710 -1.775 RESID 34 (Y): HA 4.419 4.419 4.469 -0.050 RESID 34 (Y): H 8.900 8.900 9.322 -0.422 RESID 35 (V): N 128.155 128.155 124.254 3.901 RESID 35 (V): HA 4.179 4.179 4.587 -0.408 RESID 35 (V): H 7.347 7.347 7.786 -0.439 RESID 36 (D): N 125.146 125.146 123.794 1.352 RESID 36 (D): HA 4.355 4.355 4.691 -0.336 RESID 36 (D): H 8.367 8.367 7.682 0.685 RESID 37 (A): N 119.166 119.166 122.600 -3.434 RESID 37 (A): HA 4.127 4.127 4.177 -0.050 RESID 37 (A): H 8.215 8.215 8.539 -0.324 RESID 38 (E): N 117.714 117.714 118.375 -0.661 RESID 38 (E): HA 4.377 4.377 4.107 0.270 RESID 38 (E): H 8.253 8.253 8.145 0.108 RESID 39 (Q): N 112.433 112.433 113.759 -1.326 RESID 39 (Q): HA 3.574 3.574 3.889 -0.315 RESID 39 (Q): H 8.145 8.145 8.134 0.011 RESID 40 (K): N 120.092 120.092 117.357 2.735 RESID 40 (K): HA 4.502 4.502 4.415 0.087 RESID 40 (K): H 8.436 8.436 7.756 0.680 RESID 41 (N): N 115.767 115.767 121.087 -5.320 RESID 41 (N): HA 4.925 4.925 5.455 -0.530 RESID 41 (N): H 8.151 8.151 8.558 -0.407 RESID 42 (L): N 121.155 121.155 119.733 1.422 RESID 42 (L): HA 4.320 4.320 4.760 -0.440 RESID 42 (L): H 9.130 9.130 8.694 0.436 RESID 43 (F): N 120.509 120.509 121.526 -1.017 RESID 43 (F): HA 5.465 5.465 5.035 0.430 RESID 43 (F): H 8.406 8.406 8.408 -0.002 RESID 44 (L): N 120.978 120.978 127.148 -6.170 RESID 44 (L): HA 4.278 4.278 4.294 -0.016 RESID 44 (L): H 8.427 8.427 8.700 -0.273 RESID 45 (R): N 120.074 120.074 119.309 0.765 RESID 45 (R): HA 4.044 4.044 4.009 0.035 RESID 45 (R): H 8.291 8.291 8.037 0.254 RESID 46 (K): N 121.707 121.707 120.288 1.419 RESID 46 (K): HA 3.808 3.808 4.388 -0.580 RESID 46 (K): H 8.110 8.110 8.142 -0.032 RESID 47 (G): N 114.992 114.992 115.332 -0.340 RESID 47 (G): H 9.514 9.514 9.367 0.147 RESID 48 (K): N 122.565 122.565 121.650 0.915 RESID 48 (K): HA 4.584 4.584 4.859 -0.275 RESID 48 (K): H 7.855 7.855 7.432 0.423 RESID 49 (P): HA 4.509 4.509 4.015 0.494 RESID 50 (C): N 118.602 118.602 125.113 -6.511 RESID 50 (C): HA 4.939 4.939 4.775 0.164 RESID 50 (C): H 8.274 8.274 8.494 -0.220 RESID 51 (T): N 112.483 112.483 115.045 -2.562 RESID 51 (T): HA 3.798 3.798 4.059 -0.261 RESID 51 (T): H 7.498 7.498 8.383 -0.885 RESID 52 (V): N 108.404 108.404 116.301 -7.897 RESID 52 (V): HA 4.603 4.603 4.372 0.231 RESID 52 (V): H 6.672 6.672 7.725 -1.053 RESID 53 (G): N 109.222 109.222 106.998 2.224 RESID 53 (G): H 6.481 6.481 7.326 -0.845 RESID 54 (F): N 127.065 127.065 118.686 8.379 RESID 54 (F): HA 5.128 5.128 5.487 -0.359 RESID 54 (F): H 9.314 9.314 8.118 1.196 RESID 55 (C): N 121.901 121.901 121.288 0.613 RESID 55 (C): HA 5.121 5.121 5.593 -0.472 RESID 55 (C): H 9.375 9.375 9.051 0.324 RESID 56 (D): N 127.032 127.032 124.208 2.824 RESID 56 (D): HA 4.785 4.785 5.089 -0.304 RESID 56 (D): H 9.135 9.135 9.073 0.062 RESID 57 (M): N 113.781 113.781 119.839 -6.058 RESID 57 (M): HA 4.405 4.405 4.418 -0.013 RESID 57 (M): H 8.246 8.246 8.553 -0.307 RESID 58 (N): N 118.453 118.453 115.366 3.087 RESID 58 (N): HA 4.651 4.651 4.505 0.145 RESID 58 (N): H 8.678 8.678 7.863 0.815 RESID 59 (G): N 107.488 107.488 108.311 -0.823 RESID 59 (G): H 7.820 7.820 8.238 -0.418 RESID 60 (K): N 123.743 123.743 118.397 5.346 RESID 60 (K): HA 4.414 4.414 4.811 -0.397 RESID 60 (K): H 8.471 8.471 7.401 1.070 RESID 61 (C): N 124.711 124.711 121.901 2.810 RESID 61 (C): HA 4.599 4.599 5.443 -0.844 RESID 61 (C): H 8.613 8.613 8.497 0.116 N HA C CA CB H RESID 3 (E): 3.099 -0.136 ----- ----- ----- 0.964 RESID 4 (R): 0.404 -0.226 ----- ----- ----- 0.108 RESID 5 (E): -3.906 -0.097 ----- ----- ----- 0.324 RESID 6 (Q): -2.208 -0.020 ----- ----- ----- -0.977 RESID 7 (Q): 1.541 0.012 ----- ----- ----- -0.649 RESID 8 (L): 0.327 0.195 ----- ----- ----- -0.054 RESID 9 (E): ----- -0.240 ----- 1.726 -0.050 -0.363 RESID 10 (S): 5.673 -0.040 ----- ----- ----- 0.526 RESID 11 (C): -3.665 0.093 ----- ----- ----- -0.734 RESID 12 (A): 1.509 0.202 ----- ----- ----- 0.100 RESID 13 (C): 0.504 -0.221 ----- ----- ----- 0.733 RESID 14 (N): -2.382 0.137 ----- ----- ----- -0.445 RESID 15 (E): 1.269 0.159 ----- ----- ----- 0.334 RESID 16 (T): ----- -0.186 ----- 0.581 -0.489 ----- RESID 17 (D): ----- 0.015 ----- -0.612 -0.849 ----- RESID 18 (N): -1.930 0.212 ----- ----- ----- -1.267 RESID 19 (S): -1.411 -0.218 ----- ----- ----- -0.220 RESID 20 (C): 0.123 0.266 ----- ----- ----- 0.973 RESID 21 (K): 0.326 0.108 ----- ----- ----- 0.313 RESID 22 (V): -4.230 -0.374 ----- ----- ----- 0.264 RESID 23 (C): 3.422 0.131 ----- ----- ----- 0.615 RESID 24 (C): -5.428 -0.163 ----- ----- ----- -0.720 RESID 25 (R): 3.692 -0.247 ----- ----- ----- 0.875 RESID 26 (D): 0.923 -0.074 ----- ----- ----- 0.017 RESID 27 (L): 0.332 -0.092 ----- ----- ----- -0.297 RESID 28 (S): 2.856 0.056 ----- ----- ----- -0.032 RESID 29 (G): 1.068 ----- ----- ----- ----- 0.374 RESID 30 (R): 3.733 -0.261 ----- ----- ----- -0.622 RESID 31 (C): 1.606 -0.480 ----- ----- ----- 0.117 RESID 32 (V): 3.080 0.312 ----- ----- ----- -0.541 RESID 33 (P): ----- 0.488 ----- ----- ----- ----- RESID 34 (Y): -1.775 -0.050 ----- ----- ----- -0.422 RESID 35 (V): 3.901 -0.408 ----- ----- ----- -0.439 RESID 36 (D): 1.352 -0.336 ----- ----- ----- 0.685 RESID 37 (A): -3.434 -0.050 ----- ----- ----- -0.324 RESID 38 (E): -0.661 0.270 ----- ----- ----- 0.108 RESID 39 (Q): -1.326 -0.315 ----- ----- ----- 0.011 RESID 40 (K): 2.735 0.087 ----- ----- ----- 0.680 RESID 41 (N): -5.320 -0.530 ----- ----- ----- -0.407 RESID 42 (L): 1.422 -0.440 ----- ----- ----- 0.436 RESID 43 (F): -1.017 0.430 ----- ----- ----- -0.002 RESID 44 (L): -6.170 -0.016 ----- ----- ----- -0.273 RESID 45 (R): 0.765 0.035 ----- ----- ----- 0.254 RESID 46 (K): 1.419 -0.580 ----- ----- ----- -0.032 RESID 47 (G): -0.340 ----- ----- ----- ----- 0.147 RESID 48 (K): 0.915 -0.275 ----- ----- ----- 0.423 RESID 49 (P): ----- 0.494 ----- ----- ----- ----- RESID 50 (C): -6.511 0.164 ----- ----- ----- -0.220 RESID 51 (T): -2.562 -0.261 ----- ----- ----- -0.885 RESID 52 (V): -7.897 0.231 ----- ----- ----- -1.053 RESID 53 (G): 2.224 ----- ----- ----- ----- -0.845 RESID 54 (F): 8.379 -0.359 ----- ----- ----- 1.196 RESID 55 (C): 0.613 -0.472 ----- ----- ----- 0.324 RESID 56 (D): 2.824 -0.304 ----- ----- ----- 0.062 RESID 57 (M): -6.058 -0.013 ----- ----- ----- -0.307 RESID 58 (N): 3.087 0.145 ----- ----- ----- 0.815 RESID 59 (G): -0.823 ----- ----- ----- ----- -0.418 RESID 60 (K): 5.346 -0.397 ----- ----- ----- 1.070 RESID 61 (C): 2.810 -0.844 ----- ----- ----- 0.116 DATA CS_STAT_INFO N RMS: 3.333 ppm Count: 55 Average Difference: -0.005 +/- 3.363 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 64 Average Difference: 0.064 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 3 Average Difference: -0.565 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 0.566 ppm Count: 3 Average Difference: 0.463 +/- 0.400 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 56 Average Difference: 0.001 +/- 0.575 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 118.407 -1.641 RESID 2 (C): HA 3.571 3.571 3.756 -0.185 RESID 2 (C): H 8.485 8.485 9.062 -0.577 RESID 3 (E): N 124.348 124.348 122.762 1.586 RESID 3 (E): HA 3.963 3.963 4.109 -0.146 RESID 3 (E): H 9.345 9.345 8.578 0.767 RESID 4 (R): N 119.167 119.167 118.146 1.021 RESID 4 (R): HA 3.959 3.959 4.190 -0.231 RESID 4 (R): H 8.390 8.390 8.287 0.103 RESID 5 (E): N 114.022 114.022 118.833 -4.811 RESID 5 (E): HA 4.231 4.231 3.952 0.279 RESID 5 (E): H 8.309 8.309 8.322 -0.013 RESID 6 (Q): N 113.489 113.489 112.553 0.936 RESID 6 (Q): HA 4.545 4.545 4.547 -0.002 RESID 6 (Q): H 7.210 7.210 7.955 -0.745 RESID 7 (Q): N 114.953 114.953 114.555 0.398 RESID 7 (Q): HA 4.090 4.090 4.200 -0.110 RESID 7 (Q): H 7.454 7.454 7.989 -0.535 RESID 8 (L): N 118.695 118.695 116.875 1.820 RESID 8 (L): HA 4.713 4.713 4.653 0.060 RESID 8 (L): H 7.414 7.414 7.326 0.088 RESID 9 (E): HA 4.308 4.308 5.183 -0.875 RESID 9 (E): CA 55.627 55.627 52.841 2.786 RESID 9 (E): CB 31.778 31.778 32.542 -0.764 RESID 9 (E): H 8.250 8.250 8.556 -0.306 RESID 10 (S): N 120.943 120.943 116.433 4.510 RESID 10 (S): HA 5.063 5.063 4.637 0.426 RESID 10 (S): H 8.886 8.886 7.765 1.121 RESID 11 (C): N 118.295 118.295 114.468 3.827 RESID 11 (C): HA 4.843 4.843 4.797 0.046 RESID 11 (C): H 8.094 8.094 8.121 -0.027 RESID 12 (A): N 123.087 123.087 122.266 0.821 RESID 12 (A): HA 4.794 4.794 4.624 0.170 RESID 12 (A): H 8.419 8.419 8.165 0.254 RESID 13 (C): N 123.511 123.511 123.529 -0.018 RESID 13 (C): HA 4.203 4.203 4.394 -0.191 RESID 13 (C): H 9.174 9.174 8.377 0.797 RESID 14 (N): N 118.292 118.292 120.539 -2.247 RESID 14 (N): HA 4.513 4.513 4.422 0.091 RESID 14 (N): H 8.290 8.290 8.707 -0.417 RESID 15 (E): N 119.065 119.065 117.856 1.209 RESID 15 (E): HA 4.472 4.472 4.327 0.145 RESID 15 (E): H 8.197 8.197 7.933 0.264 RESID 16 (T): HA 3.823 3.823 4.049 -0.226 RESID 16 (T): CA 67.200 67.200 66.442 0.758 RESID 16 (T): CB 68.382 68.382 68.773 -0.391 RESID 17 (D): HA 4.482 4.482 4.660 -0.178 RESID 17 (D): CA 56.483 56.483 57.441 -0.958 RESID 17 (D): CB 40.004 40.004 40.791 -0.787 RESID 18 (N): N 114.925 114.925 118.218 -3.293 RESID 18 (N): HA 4.974 4.974 4.591 0.383 RESID 18 (N): H 7.606 7.606 9.235 -1.629 RESID 19 (S): N 115.866 115.866 114.629 1.237 RESID 19 (S): HA 4.209 4.209 4.469 -0.260 RESID 19 (S): H 7.702 7.702 8.276 -0.574 RESID 20 (C): N 118.266 118.266 120.779 -2.513 RESID 20 (C): HA 4.978 4.978 4.732 0.246 RESID 20 (C): H 8.811 8.811 7.878 0.933 RESID 21 (K): N 120.561 120.561 120.393 0.168 RESID 21 (K): HA 5.112 5.112 4.830 0.282 RESID 21 (K): H 7.715 7.715 7.697 0.018 RESID 22 (V): N 119.640 119.640 122.166 -2.526 RESID 22 (V): HA 3.755 3.755 4.261 -0.506 RESID 22 (V): H 8.422 8.422 8.517 -0.095 RESID 23 (C): N 129.569 129.569 126.297 3.272 RESID 23 (C): HA 5.401 5.401 5.090 0.311 RESID 23 (C): H 9.030 9.030 8.426 0.604 RESID 24 (C): N 116.307 116.307 119.738 -3.431 RESID 24 (C): HA 5.390 5.390 5.055 0.335 RESID 24 (C): H 8.746 8.746 9.368 -0.622 RESID 25 (R): N 125.239 125.239 123.615 1.624 RESID 25 (R): HA 4.933 4.933 5.060 -0.127 RESID 25 (R): H 9.219 9.219 8.533 0.686 RESID 26 (D): N 125.707 125.707 126.934 -1.227 RESID 26 (D): HA 4.691 4.691 4.635 0.056 RESID 26 (D): H 8.825 8.825 8.855 -0.030 RESID 27 (L): N 117.682 117.682 120.978 -3.296 RESID 27 (L): HA 4.163 4.163 4.104 0.059 RESID 27 (L): H 8.238 8.238 8.564 -0.326 RESID 28 (S): N 115.328 115.328 113.241 2.087 RESID 28 (S): HA 4.550 4.550 4.359 0.191 RESID 28 (S): H 8.413 8.413 8.280 0.133 RESID 29 (G): N 110.481 110.481 109.203 1.278 RESID 29 (G): H 8.296 8.296 7.853 0.443 RESID 30 (R): N 123.895 123.895 119.788 4.107 RESID 30 (R): HA 4.268 4.268 4.532 -0.264 RESID 30 (R): H 8.180 8.180 8.752 -0.572 RESID 31 (C): N 124.749 124.749 121.790 2.959 RESID 31 (C): HA 4.838 4.838 5.203 -0.365 RESID 31 (C): H 9.030 9.030 8.644 0.386 RESID 32 (V): N 125.179 125.179 126.441 -1.262 RESID 32 (V): HA 5.056 5.056 4.884 0.172 RESID 32 (V): H 8.634 8.634 9.109 -0.475 RESID 33 (P): HA 5.105 5.105 4.637 0.468 RESID 34 (Y): N 125.935 125.935 126.233 -0.298 RESID 34 (Y): HA 4.419 4.419 4.381 0.038 RESID 34 (Y): H 8.900 8.900 9.249 -0.349 RESID 35 (V): N 128.155 128.155 126.881 1.274 RESID 35 (V): HA 4.179 4.179 4.425 -0.246 RESID 35 (V): H 7.347 7.347 7.961 -0.614 RESID 36 (D): N 125.146 125.146 124.050 1.096 RESID 36 (D): HA 4.355 4.355 4.917 -0.562 RESID 36 (D): H 8.367 8.367 8.152 0.215 RESID 37 (A): N 119.166 119.166 121.330 -2.164 RESID 37 (A): HA 4.127 4.127 4.153 -0.026 RESID 37 (A): H 8.215 8.215 8.768 -0.553 RESID 38 (E): N 117.714 117.714 116.414 1.300 RESID 38 (E): HA 4.377 4.377 4.359 0.018 RESID 38 (E): H 8.253 8.253 7.959 0.294 RESID 39 (Q): N 112.433 112.433 114.250 -1.817 RESID 39 (Q): HA 3.574 3.574 3.923 -0.349 RESID 39 (Q): H 8.145 8.145 8.054 0.091 RESID 40 (K): N 120.092 120.092 119.948 0.144 RESID 40 (K): HA 4.502 4.502 4.294 0.208 RESID 40 (K): H 8.436 8.436 8.025 0.411 RESID 41 (N): N 115.767 115.767 122.718 -6.951 RESID 41 (N): HA 4.925 4.925 5.166 -0.241 RESID 41 (N): H 8.151 8.151 8.440 -0.289 RESID 42 (L): N 121.155 121.155 119.475 1.680 RESID 42 (L): HA 4.320 4.320 4.465 -0.145 RESID 42 (L): H 9.130 9.130 8.379 0.751 RESID 43 (F): N 120.509 120.509 121.374 -0.865 RESID 43 (F): HA 5.465 5.465 4.724 0.741 RESID 43 (F): H 8.406 8.406 8.590 -0.184 RESID 44 (L): N 120.978 120.978 123.727 -2.749 RESID 44 (L): HA 4.278 4.278 4.184 0.094 RESID 44 (L): H 8.427 8.427 8.860 -0.433 RESID 45 (R): N 120.074 120.074 119.646 0.428 RESID 45 (R): HA 4.044 4.044 4.421 -0.377 RESID 45 (R): H 8.291 8.291 8.308 -0.017 RESID 46 (K): N 121.707 121.707 121.171 0.536 RESID 46 (K): HA 3.808 3.808 4.351 -0.543 RESID 46 (K): H 8.110 8.110 8.437 -0.327 RESID 47 (G): N 114.992 114.992 113.973 1.019 RESID 47 (G): H 9.514 9.514 9.163 0.351 RESID 48 (K): N 122.565 122.565 121.148 1.417 RESID 48 (K): HA 4.584 4.584 4.935 -0.351 RESID 48 (K): H 7.855 7.855 7.674 0.181 RESID 49 (P): HA 4.509 4.509 4.541 -0.032 RESID 50 (C): N 118.602 118.602 122.307 -3.705 RESID 50 (C): HA 4.939 4.939 4.929 0.010 RESID 50 (C): H 8.274 8.274 8.679 -0.405 RESID 51 (T): N 112.483 112.483 115.619 -3.136 RESID 51 (T): HA 3.798 3.798 4.024 -0.226 RESID 51 (T): H 7.498 7.498 8.482 -0.984 RESID 52 (V): N 108.404 108.404 115.008 -6.604 RESID 52 (V): HA 4.603 4.603 4.142 0.461 RESID 52 (V): H 6.672 6.672 7.920 -1.248 RESID 53 (G): N 109.222 109.222 107.612 1.610 RESID 53 (G): H 6.481 6.481 7.232 -0.751 RESID 54 (F): N 127.065 127.065 119.403 7.662 RESID 54 (F): HA 5.128 5.128 5.447 -0.319 RESID 54 (F): H 9.314 9.314 8.920 0.394 RESID 55 (C): N 121.901 121.901 122.254 -0.353 RESID 55 (C): HA 5.121 5.121 5.007 0.114 RESID 55 (C): H 9.375 9.375 9.369 0.006 RESID 56 (D): N 127.032 127.032 127.085 -0.053 RESID 56 (D): HA 4.785 4.785 5.078 -0.293 RESID 56 (D): H 9.135 9.135 9.076 0.059 RESID 57 (M): N 113.781 113.781 120.068 -6.287 RESID 57 (M): HA 4.405 4.405 4.464 -0.059 RESID 57 (M): H 8.246 8.246 8.467 -0.221 RESID 58 (N): N 118.453 118.453 116.040 2.413 RESID 58 (N): HA 4.651 4.651 4.361 0.290 RESID 58 (N): H 8.678 8.678 8.298 0.380 RESID 59 (G): N 107.488 107.488 107.426 0.062 RESID 59 (G): H 7.820 7.820 8.241 -0.421 RESID 60 (K): N 123.743 123.743 119.364 4.379 RESID 60 (K): HA 4.414 4.414 4.790 -0.376 RESID 60 (K): H 8.471 8.471 7.536 0.935 RESID 61 (C): N 124.711 124.711 121.218 3.493 RESID 61 (C): HA 4.599 4.599 5.687 -1.088 RESID 61 (C): H 8.613 8.613 8.813 -0.200 N HA C CA CB H RESID 3 (E): 1.586 -0.146 ----- ----- ----- 0.767 RESID 4 (R): 1.021 -0.231 ----- ----- ----- 0.103 RESID 5 (E): -4.811 0.279 ----- ----- ----- -0.013 RESID 6 (Q): 0.936 -0.002 ----- ----- ----- -0.745 RESID 7 (Q): 0.398 -0.110 ----- ----- ----- -0.535 RESID 8 (L): 1.820 0.060 ----- ----- ----- 0.088 RESID 9 (E): ----- -0.875 ----- 2.786 -0.764 -0.306 RESID 10 (S): 4.510 0.426 ----- ----- ----- 1.121 RESID 11 (C): 3.827 0.046 ----- ----- ----- -0.027 RESID 12 (A): 0.821 0.170 ----- ----- ----- 0.254 RESID 13 (C): -0.018 -0.191 ----- ----- ----- 0.797 RESID 14 (N): -2.247 0.091 ----- ----- ----- -0.417 RESID 15 (E): 1.209 0.145 ----- ----- ----- 0.264 RESID 16 (T): ----- -0.226 ----- 0.758 -0.391 ----- RESID 17 (D): ----- -0.178 ----- -0.958 -0.787 ----- RESID 18 (N): -3.293 0.383 ----- ----- ----- -1.629 RESID 19 (S): 1.237 -0.260 ----- ----- ----- -0.574 RESID 20 (C): -2.513 0.246 ----- ----- ----- 0.933 RESID 21 (K): 0.168 0.282 ----- ----- ----- 0.018 RESID 22 (V): -2.526 -0.506 ----- ----- ----- -0.095 RESID 23 (C): 3.272 0.311 ----- ----- ----- 0.604 RESID 24 (C): -3.431 0.335 ----- ----- ----- -0.622 RESID 25 (R): 1.624 -0.127 ----- ----- ----- 0.686 RESID 26 (D): -1.227 0.056 ----- ----- ----- -0.030 RESID 27 (L): -3.296 0.059 ----- ----- ----- -0.326 RESID 28 (S): 2.087 0.191 ----- ----- ----- 0.133 RESID 29 (G): 1.278 ----- ----- ----- ----- 0.443 RESID 30 (R): 4.107 -0.264 ----- ----- ----- -0.572 RESID 31 (C): 2.959 -0.365 ----- ----- ----- 0.386 RESID 32 (V): -1.262 0.172 ----- ----- ----- -0.475 RESID 33 (P): ----- 0.468 ----- ----- ----- ----- RESID 34 (Y): -0.298 0.038 ----- ----- ----- -0.349 RESID 35 (V): 1.274 -0.246 ----- ----- ----- -0.614 RESID 36 (D): 1.096 -0.562 ----- ----- ----- 0.215 RESID 37 (A): -2.164 -0.026 ----- ----- ----- -0.553 RESID 38 (E): 1.300 0.018 ----- ----- ----- 0.294 RESID 39 (Q): -1.817 -0.349 ----- ----- ----- 0.091 RESID 40 (K): 0.144 0.208 ----- ----- ----- 0.411 RESID 41 (N): -6.951 -0.241 ----- ----- ----- -0.289 RESID 42 (L): 1.680 -0.145 ----- ----- ----- 0.751 RESID 43 (F): -0.865 0.741 ----- ----- ----- -0.184 RESID 44 (L): -2.749 0.094 ----- ----- ----- -0.433 RESID 45 (R): 0.428 -0.377 ----- ----- ----- -0.017 RESID 46 (K): 0.536 -0.543 ----- ----- ----- -0.327 RESID 47 (G): 1.019 ----- ----- ----- ----- 0.351 RESID 48 (K): 1.417 -0.351 ----- ----- ----- 0.181 RESID 49 (P): ----- -0.032 ----- ----- ----- ----- RESID 50 (C): -3.705 0.010 ----- ----- ----- -0.405 RESID 51 (T): -3.136 -0.226 ----- ----- ----- -0.984 RESID 52 (V): -6.604 0.461 ----- ----- ----- -1.248 RESID 53 (G): 1.610 ----- ----- ----- ----- -0.751 RESID 54 (F): 7.662 -0.319 ----- ----- ----- 0.394 RESID 55 (C): -0.353 0.114 ----- ----- ----- 0.006 RESID 56 (D): -0.053 -0.293 ----- ----- ----- 0.059 RESID 57 (M): -6.287 -0.059 ----- ----- ----- -0.221 RESID 58 (N): 2.413 0.290 ----- ----- ----- 0.380 RESID 59 (G): 0.062 ----- ----- ----- ----- -0.421 RESID 60 (K): 4.379 -0.376 ----- ----- ----- 0.935 RESID 61 (C): 3.493 -1.088 ----- ----- ----- -0.200 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 55 Average Difference: -0.002 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 64 Average Difference: 0.045 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.756 ppm Count: 3 Average Difference: -0.862 +/- 1.874 ppm DATA CS_STAT_INFO CB RMS: 0.672 ppm Count: 3 Average Difference: 0.647 +/- 0.222 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 56 Average Difference: 0.058 +/- 0.555 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 118.294 -1.528 RESID 2 (C): HA 3.571 3.571 4.605 -1.034 RESID 2 (C): H 8.485 8.485 8.088 0.397 RESID 3 (E): N 124.348 124.348 123.158 1.190 RESID 3 (E): HA 3.963 3.963 3.951 0.012 RESID 3 (E): H 9.345 9.345 8.384 0.961 RESID 4 (R): N 119.167 119.167 120.226 -1.059 RESID 4 (R): HA 3.959 3.959 4.156 -0.197 RESID 4 (R): H 8.390 8.390 8.500 -0.110 RESID 5 (E): N 114.022 114.022 116.097 -2.075 RESID 5 (E): HA 4.231 4.231 4.187 0.044 RESID 5 (E): H 8.309 8.309 8.391 -0.082 RESID 6 (Q): N 113.489 113.489 114.240 -0.751 RESID 6 (Q): HA 4.545 4.545 4.574 -0.029 RESID 6 (Q): H 7.210 7.210 8.040 -0.830 RESID 7 (Q): N 114.953 114.953 113.939 1.014 RESID 7 (Q): HA 4.090 4.090 4.108 -0.018 RESID 7 (Q): H 7.454 7.454 7.990 -0.536 RESID 8 (L): N 118.695 118.695 117.820 0.875 RESID 8 (L): HA 4.713 4.713 4.615 0.098 RESID 8 (L): H 7.414 7.414 7.349 0.065 RESID 9 (E): HA 4.308 4.308 4.394 -0.086 RESID 9 (E): CA 55.627 55.627 55.221 0.406 RESID 9 (E): CB 31.778 31.778 31.711 0.067 RESID 9 (E): H 8.250 8.250 8.402 -0.152 RESID 10 (S): N 120.943 120.943 119.565 1.378 RESID 10 (S): HA 5.063 5.063 4.707 0.356 RESID 10 (S): H 8.886 8.886 8.419 0.467 RESID 11 (C): N 118.295 118.295 118.065 0.230 RESID 11 (C): HA 4.843 4.843 5.009 -0.166 RESID 11 (C): H 8.094 8.094 8.257 -0.163 RESID 12 (A): N 123.087 123.087 121.058 2.029 RESID 12 (A): HA 4.794 4.794 4.645 0.149 RESID 12 (A): H 8.419 8.419 8.242 0.177 RESID 13 (C): N 123.511 123.511 123.216 0.295 RESID 13 (C): HA 4.203 4.203 4.396 -0.193 RESID 13 (C): H 9.174 9.174 8.484 0.690 RESID 14 (N): N 118.292 118.292 122.549 -4.257 RESID 14 (N): HA 4.513 4.513 4.329 0.184 RESID 14 (N): H 8.290 8.290 8.798 -0.508 RESID 15 (E): N 119.065 119.065 118.243 0.822 RESID 15 (E): HA 4.472 4.472 4.277 0.195 RESID 15 (E): H 8.197 8.197 8.321 -0.124 RESID 16 (T): HA 3.823 3.823 3.976 -0.153 RESID 16 (T): CA 67.200 67.200 66.218 0.982 RESID 16 (T): CB 68.382 68.382 68.798 -0.416 RESID 17 (D): HA 4.482 4.482 4.530 -0.048 RESID 17 (D): CA 56.483 56.483 56.600 -0.117 RESID 17 (D): CB 40.004 40.004 41.114 -1.110 RESID 18 (N): N 114.925 114.925 117.188 -2.263 RESID 18 (N): HA 4.974 4.974 4.682 0.292 RESID 18 (N): H 7.606 7.606 8.890 -1.284 RESID 19 (S): N 115.866 115.866 116.444 -0.578 RESID 19 (S): HA 4.209 4.209 4.513 -0.304 RESID 19 (S): H 7.702 7.702 7.842 -0.140 RESID 20 (C): N 118.266 118.266 119.338 -1.072 RESID 20 (C): HA 4.978 4.978 4.693 0.285 RESID 20 (C): H 8.811 8.811 7.663 1.148 RESID 21 (K): N 120.561 120.561 120.308 0.253 RESID 21 (K): HA 5.112 5.112 5.015 0.097 RESID 21 (K): H 7.715 7.715 7.488 0.227 RESID 22 (V): N 119.640 119.640 123.662 -4.022 RESID 22 (V): HA 3.755 3.755 4.145 -0.390 RESID 22 (V): H 8.422 8.422 8.106 0.316 RESID 23 (C): N 129.569 129.569 126.087 3.482 RESID 23 (C): HA 5.401 5.401 5.218 0.183 RESID 23 (C): H 9.030 9.030 8.315 0.715 RESID 24 (C): N 116.307 116.307 118.655 -2.348 RESID 24 (C): HA 5.390 5.390 5.486 -0.096 RESID 24 (C): H 8.746 8.746 9.240 -0.494 RESID 25 (R): N 125.239 125.239 122.182 3.057 RESID 25 (R): HA 4.933 4.933 5.581 -0.648 RESID 25 (R): H 9.219 9.219 8.901 0.318 RESID 26 (D): N 125.707 125.707 125.235 0.472 RESID 26 (D): HA 4.691 4.691 4.775 -0.084 RESID 26 (D): H 8.825 8.825 8.228 0.597 RESID 27 (L): N 117.682 117.682 117.345 0.337 RESID 27 (L): HA 4.163 4.163 4.231 -0.068 RESID 27 (L): H 8.238 8.238 8.391 -0.153 RESID 28 (S): N 115.328 115.328 112.644 2.684 RESID 28 (S): HA 4.550 4.550 4.367 0.183 RESID 28 (S): H 8.413 8.413 8.945 -0.532 RESID 29 (G): N 110.481 110.481 108.341 2.140 RESID 29 (G): H 8.296 8.296 7.295 1.001 RESID 30 (R): N 123.895 123.895 118.900 4.995 RESID 30 (R): HA 4.268 4.268 4.691 -0.423 RESID 30 (R): H 8.180 8.180 9.223 -1.043 RESID 31 (C): N 124.749 124.749 120.383 4.366 RESID 31 (C): HA 4.838 4.838 5.451 -0.613 RESID 31 (C): H 9.030 9.030 8.416 0.614 RESID 32 (V): N 125.179 125.179 123.242 1.937 RESID 32 (V): HA 5.056 5.056 4.729 0.327 RESID 32 (V): H 8.634 8.634 9.217 -0.583 RESID 33 (P): HA 5.105 5.105 4.519 0.586 RESID 34 (Y): N 125.935 125.935 125.459 0.476 RESID 34 (Y): HA 4.419 4.419 4.292 0.127 RESID 34 (Y): H 8.900 8.900 9.020 -0.120 RESID 35 (V): N 128.155 128.155 124.632 3.523 RESID 35 (V): HA 4.179 4.179 4.494 -0.315 RESID 35 (V): H 7.347 7.347 7.923 -0.576 RESID 36 (D): N 125.146 125.146 125.637 -0.491 RESID 36 (D): HA 4.355 4.355 4.925 -0.570 RESID 36 (D): H 8.367 8.367 8.143 0.224 RESID 37 (A): N 119.166 119.166 127.690 -8.524 RESID 37 (A): HA 4.127 4.127 3.987 0.140 RESID 37 (A): H 8.215 8.215 8.978 -0.763 RESID 38 (E): N 117.714 117.714 116.199 1.515 RESID 38 (E): HA 4.377 4.377 4.288 0.089 RESID 38 (E): H 8.253 8.253 7.961 0.292 RESID 39 (Q): N 112.433 112.433 115.205 -2.772 RESID 39 (Q): HA 3.574 3.574 3.968 -0.394 RESID 39 (Q): H 8.145 8.145 8.067 0.078 RESID 40 (K): N 120.092 120.092 117.844 2.248 RESID 40 (K): HA 4.502 4.502 4.399 0.103 RESID 40 (K): H 8.436 8.436 7.803 0.633 RESID 41 (N): N 115.767 115.767 120.660 -4.893 RESID 41 (N): HA 4.925 4.925 4.844 0.081 RESID 41 (N): H 8.151 8.151 8.403 -0.252 RESID 42 (L): N 121.155 121.155 119.168 1.987 RESID 42 (L): HA 4.320 4.320 4.656 -0.336 RESID 42 (L): H 9.130 9.130 8.314 0.816 RESID 43 (F): N 120.509 120.509 119.234 1.275 RESID 43 (F): HA 5.465 5.465 5.039 0.426 RESID 43 (F): H 8.406 8.406 8.446 -0.040 RESID 44 (L): N 120.978 120.978 124.075 -3.097 RESID 44 (L): HA 4.278 4.278 4.356 -0.078 RESID 44 (L): H 8.427 8.427 9.085 -0.658 RESID 45 (R): N 120.074 120.074 119.943 0.131 RESID 45 (R): HA 4.044 4.044 4.282 -0.238 RESID 45 (R): H 8.291 8.291 8.505 -0.214 RESID 46 (K): N 121.707 121.707 118.421 3.286 RESID 46 (K): HA 3.808 3.808 4.559 -0.751 RESID 46 (K): H 8.110 8.110 8.256 -0.146 RESID 47 (G): N 114.992 114.992 113.687 1.305 RESID 47 (G): H 9.514 9.514 9.045 0.469 RESID 48 (K): N 122.565 122.565 119.174 3.391 RESID 48 (K): HA 4.584 4.584 4.872 -0.288 RESID 48 (K): H 7.855 7.855 7.593 0.262 RESID 49 (P): HA 4.509 4.509 4.363 0.146 RESID 50 (C): N 118.602 118.602 124.767 -6.165 RESID 50 (C): HA 4.939 4.939 4.737 0.202 RESID 50 (C): H 8.274 8.274 8.668 -0.394 RESID 51 (T): N 112.483 112.483 114.816 -2.333 RESID 51 (T): HA 3.798 3.798 4.091 -0.293 RESID 51 (T): H 7.498 7.498 8.395 -0.897 RESID 52 (V): N 108.404 108.404 116.813 -8.409 RESID 52 (V): HA 4.603 4.603 4.317 0.286 RESID 52 (V): H 6.672 6.672 7.772 -1.100 RESID 53 (G): N 109.222 109.222 108.482 0.740 RESID 53 (G): H 6.481 6.481 7.440 -0.959 RESID 54 (F): N 127.065 127.065 117.407 9.658 RESID 54 (F): HA 5.128 5.128 5.703 -0.575 RESID 54 (F): H 9.314 9.314 9.009 0.305 RESID 55 (C): N 121.901 121.901 121.746 0.155 RESID 55 (C): HA 5.121 5.121 5.437 -0.316 RESID 55 (C): H 9.375 9.375 9.022 0.353 RESID 56 (D): N 127.032 127.032 125.945 1.087 RESID 56 (D): HA 4.785 4.785 4.997 -0.212 RESID 56 (D): H 9.135 9.135 9.228 -0.093 RESID 57 (M): N 113.781 113.781 118.403 -4.622 RESID 57 (M): HA 4.405 4.405 4.236 0.169 RESID 57 (M): H 8.246 8.246 8.488 -0.242 RESID 58 (N): N 118.453 118.453 115.134 3.319 RESID 58 (N): HA 4.651 4.651 4.412 0.239 RESID 58 (N): H 8.678 8.678 8.900 -0.222 RESID 59 (G): N 107.488 107.488 107.256 0.232 RESID 59 (G): H 7.820 7.820 8.580 -0.760 RESID 60 (K): N 123.743 123.743 119.828 3.915 RESID 60 (K): HA 4.414 4.414 5.393 -0.979 RESID 60 (K): H 8.471 8.471 9.292 -0.821 RESID 61 (C): N 124.711 124.711 121.587 3.124 RESID 61 (C): HA 4.599 4.599 5.507 -0.908 RESID 61 (C): H 8.613 8.613 8.785 -0.172 N HA C CA CB H RESID 3 (E): 1.190 0.012 ----- ----- ----- 0.961 RESID 4 (R): -1.059 -0.197 ----- ----- ----- -0.110 RESID 5 (E): -2.075 0.044 ----- ----- ----- -0.082 RESID 6 (Q): -0.751 -0.029 ----- ----- ----- -0.830 RESID 7 (Q): 1.014 -0.018 ----- ----- ----- -0.536 RESID 8 (L): 0.875 0.098 ----- ----- ----- 0.065 RESID 9 (E): ----- -0.086 ----- 0.406 0.067 -0.152 RESID 10 (S): 1.378 0.356 ----- ----- ----- 0.467 RESID 11 (C): 0.230 -0.166 ----- ----- ----- -0.163 RESID 12 (A): 2.029 0.149 ----- ----- ----- 0.177 RESID 13 (C): 0.295 -0.193 ----- ----- ----- 0.690 RESID 14 (N): -4.257 0.184 ----- ----- ----- -0.508 RESID 15 (E): 0.822 0.195 ----- ----- ----- -0.124 RESID 16 (T): ----- -0.153 ----- 0.982 -0.416 ----- RESID 17 (D): ----- -0.048 ----- -0.117 -1.110 ----- RESID 18 (N): -2.263 0.292 ----- ----- ----- -1.284 RESID 19 (S): -0.578 -0.304 ----- ----- ----- -0.140 RESID 20 (C): -1.072 0.285 ----- ----- ----- 1.148 RESID 21 (K): 0.253 0.097 ----- ----- ----- 0.227 RESID 22 (V): -4.022 -0.390 ----- ----- ----- 0.316 RESID 23 (C): 3.482 0.183 ----- ----- ----- 0.715 RESID 24 (C): -2.348 -0.096 ----- ----- ----- -0.494 RESID 25 (R): 3.057 -0.648 ----- ----- ----- 0.318 RESID 26 (D): 0.472 -0.084 ----- ----- ----- 0.597 RESID 27 (L): 0.337 -0.068 ----- ----- ----- -0.153 RESID 28 (S): 2.684 0.183 ----- ----- ----- -0.532 RESID 29 (G): 2.140 ----- ----- ----- ----- 1.001 RESID 30 (R): 4.995 -0.423 ----- ----- ----- -1.043 RESID 31 (C): 4.366 -0.613 ----- ----- ----- 0.614 RESID 32 (V): 1.937 0.327 ----- ----- ----- -0.583 RESID 33 (P): ----- 0.586 ----- ----- ----- ----- RESID 34 (Y): 0.476 0.127 ----- ----- ----- -0.120 RESID 35 (V): 3.523 -0.315 ----- ----- ----- -0.576 RESID 36 (D): -0.491 -0.570 ----- ----- ----- 0.224 RESID 37 (A): -8.524 0.140 ----- ----- ----- -0.763 RESID 38 (E): 1.515 0.089 ----- ----- ----- 0.292 RESID 39 (Q): -2.772 -0.394 ----- ----- ----- 0.078 RESID 40 (K): 2.248 0.103 ----- ----- ----- 0.633 RESID 41 (N): -4.893 0.081 ----- ----- ----- -0.252 RESID 42 (L): 1.987 -0.336 ----- ----- ----- 0.816 RESID 43 (F): 1.275 0.426 ----- ----- ----- -0.040 RESID 44 (L): -3.097 -0.078 ----- ----- ----- -0.658 RESID 45 (R): 0.131 -0.238 ----- ----- ----- -0.214 RESID 46 (K): 3.286 -0.751 ----- ----- ----- -0.146 RESID 47 (G): 1.305 ----- ----- ----- ----- 0.469 RESID 48 (K): 3.391 -0.288 ----- ----- ----- 0.262 RESID 49 (P): ----- 0.146 ----- ----- ----- ----- RESID 50 (C): -6.165 0.202 ----- ----- ----- -0.394 RESID 51 (T): -2.333 -0.293 ----- ----- ----- -0.897 RESID 52 (V): -8.409 0.286 ----- ----- ----- -1.100 RESID 53 (G): 0.740 ----- ----- ----- ----- -0.959 RESID 54 (F): 9.658 -0.575 ----- ----- ----- 0.305 RESID 55 (C): 0.155 -0.316 ----- ----- ----- 0.353 RESID 56 (D): 1.087 -0.212 ----- ----- ----- -0.093 RESID 57 (M): -4.622 0.169 ----- ----- ----- -0.242 RESID 58 (N): 3.319 0.239 ----- ----- ----- -0.222 RESID 59 (G): 0.232 ----- ----- ----- ----- -0.760 RESID 60 (K): 3.915 -0.979 ----- ----- ----- -0.821 RESID 61 (C): 3.124 -0.908 ----- ----- ----- -0.172 DATA CS_STAT_INFO N RMS: 3.238 ppm Count: 55 Average Difference: -0.212 +/- 3.261 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 64 Average Difference: 0.087 +/- 0.399 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: 0.618 ppm Count: 3 Average Difference: -0.424 +/- 0.550 ppm DATA CS_STAT_INFO CB RMS: 0.685 ppm Count: 3 Average Difference: 0.486 +/- 0.592 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 56 Average Difference: 0.072 +/- 0.572 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 123.454 -6.688 RESID 2 (C): HA 3.571 3.571 4.200 -0.629 RESID 2 (C): H 8.485 8.485 8.687 -0.202 RESID 3 (E): N 124.348 124.348 120.270 4.078 RESID 3 (E): HA 3.963 3.963 4.216 -0.253 RESID 3 (E): H 9.345 9.345 8.376 0.969 RESID 4 (R): N 119.167 119.167 118.523 0.644 RESID 4 (R): HA 3.959 3.959 4.382 -0.423 RESID 4 (R): H 8.390 8.390 8.062 0.328 RESID 5 (E): N 114.022 114.022 118.735 -4.713 RESID 5 (E): HA 4.231 4.231 4.211 0.020 RESID 5 (E): H 8.309 8.309 7.621 0.688 RESID 6 (Q): N 113.489 113.489 115.118 -1.629 RESID 6 (Q): HA 4.545 4.545 4.385 0.160 RESID 6 (Q): H 7.210 7.210 7.942 -0.732 RESID 7 (Q): N 114.953 114.953 113.676 1.277 RESID 7 (Q): HA 4.090 4.090 3.961 0.129 RESID 7 (Q): H 7.454 7.454 7.996 -0.542 RESID 8 (L): N 118.695 118.695 118.555 0.140 RESID 8 (L): HA 4.713 4.713 4.538 0.175 RESID 8 (L): H 7.414 7.414 7.385 0.029 RESID 9 (E): HA 4.308 4.308 4.240 0.068 RESID 9 (E): CA 55.627 55.627 55.162 0.465 RESID 9 (E): CB 31.778 31.778 31.641 0.137 RESID 9 (E): H 8.250 8.250 8.483 -0.233 RESID 10 (S): N 120.943 120.943 117.843 3.100 RESID 10 (S): HA 5.063 5.063 4.631 0.432 RESID 10 (S): H 8.886 8.886 8.183 0.703 RESID 11 (C): N 118.295 118.295 117.838 0.457 RESID 11 (C): HA 4.843 4.843 5.054 -0.211 RESID 11 (C): H 8.094 8.094 8.155 -0.061 RESID 12 (A): N 123.087 123.087 122.251 0.836 RESID 12 (A): HA 4.794 4.794 4.844 -0.050 RESID 12 (A): H 8.419 8.419 8.325 0.094 RESID 13 (C): N 123.511 123.511 123.907 -0.396 RESID 13 (C): HA 4.203 4.203 4.359 -0.156 RESID 13 (C): H 9.174 9.174 8.148 1.026 RESID 14 (N): N 118.292 118.292 120.888 -2.596 RESID 14 (N): HA 4.513 4.513 4.453 0.060 RESID 14 (N): H 8.290 8.290 8.671 -0.381 RESID 15 (E): N 119.065 119.065 118.514 0.551 RESID 15 (E): HA 4.472 4.472 4.277 0.195 RESID 15 (E): H 8.197 8.197 7.901 0.296 RESID 16 (T): HA 3.823 3.823 3.998 -0.175 RESID 16 (T): CA 67.200 67.200 67.049 0.151 RESID 16 (T): CB 68.382 68.382 68.844 -0.462 RESID 17 (D): HA 4.482 4.482 4.525 -0.043 RESID 17 (D): CA 56.483 56.483 57.012 -0.529 RESID 17 (D): CB 40.004 40.004 41.054 -1.050 RESID 18 (N): N 114.925 114.925 117.779 -2.854 RESID 18 (N): HA 4.974 4.974 4.630 0.344 RESID 18 (N): H 7.606 7.606 8.938 -1.333 RESID 19 (S): N 115.866 115.866 114.537 1.329 RESID 19 (S): HA 4.209 4.209 4.433 -0.224 RESID 19 (S): H 7.702 7.702 7.892 -0.190 RESID 20 (C): N 118.266 118.266 120.668 -2.402 RESID 20 (C): HA 4.978 4.978 4.695 0.283 RESID 20 (C): H 8.811 8.811 7.538 1.273 RESID 21 (K): N 120.561 120.561 119.928 0.633 RESID 21 (K): HA 5.112 5.112 4.914 0.198 RESID 21 (K): H 7.715 7.715 7.662 0.053 RESID 22 (V): N 119.640 119.640 122.682 -3.042 RESID 22 (V): HA 3.755 3.755 3.904 -0.149 RESID 22 (V): H 8.422 8.422 8.120 0.302 RESID 23 (C): N 129.569 129.569 125.976 3.593 RESID 23 (C): HA 5.401 5.401 5.046 0.355 RESID 23 (C): H 9.030 9.030 8.421 0.609 RESID 24 (C): N 116.307 116.307 120.062 -3.755 RESID 24 (C): HA 5.390 5.390 5.464 -0.074 RESID 24 (C): H 8.746 8.746 9.310 -0.564 RESID 25 (R): N 125.239 125.239 121.870 3.369 RESID 25 (R): HA 4.933 4.933 5.504 -0.571 RESID 25 (R): H 9.219 9.219 8.671 0.548 RESID 26 (D): N 125.707 125.707 125.674 0.033 RESID 26 (D): HA 4.691 4.691 4.770 -0.079 RESID 26 (D): H 8.825 8.825 8.293 0.532 RESID 27 (L): N 117.682 117.682 118.559 -0.877 RESID 27 (L): HA 4.163 4.163 4.212 -0.049 RESID 27 (L): H 8.238 8.238 8.369 -0.131 RESID 28 (S): N 115.328 115.328 112.533 2.795 RESID 28 (S): HA 4.550 4.550 4.437 0.113 RESID 28 (S): H 8.413 8.413 7.929 0.484 RESID 29 (G): N 110.481 110.481 110.023 0.458 RESID 29 (G): H 8.296 8.296 7.722 0.574 RESID 30 (R): N 123.895 123.895 119.253 4.642 RESID 30 (R): HA 4.268 4.268 4.645 -0.377 RESID 30 (R): H 8.180 8.180 8.995 -0.815 RESID 31 (C): N 124.749 124.749 121.792 2.957 RESID 31 (C): HA 4.838 4.838 5.077 -0.239 RESID 31 (C): H 9.030 9.030 8.620 0.410 RESID 32 (V): N 125.179 125.179 127.437 -2.258 RESID 32 (V): HA 5.056 5.056 4.706 0.350 RESID 32 (V): H 8.634 8.634 9.112 -0.478 RESID 33 (P): HA 5.105 5.105 4.568 0.537 RESID 34 (Y): N 125.935 125.935 127.320 -1.385 RESID 34 (Y): HA 4.419 4.419 4.320 0.099 RESID 34 (Y): H 8.900 8.900 9.275 -0.375 RESID 35 (V): N 128.155 128.155 125.384 2.771 RESID 35 (V): HA 4.179 4.179 5.035 -0.856 RESID 35 (V): H 7.347 7.347 8.044 -0.697 RESID 36 (D): N 125.146 125.146 122.819 2.327 RESID 36 (D): HA 4.355 4.355 4.873 -0.518 RESID 36 (D): H 8.367 8.367 8.040 0.327 RESID 37 (A): N 119.166 119.166 122.162 -2.996 RESID 37 (A): HA 4.127 4.127 4.204 -0.077 RESID 37 (A): H 8.215 8.215 8.489 -0.274 RESID 38 (E): N 117.714 117.714 117.382 0.332 RESID 38 (E): HA 4.377 4.377 4.314 0.063 RESID 38 (E): H 8.253 8.253 8.308 -0.055 RESID 39 (Q): N 112.433 112.433 113.972 -1.539 RESID 39 (Q): HA 3.574 3.574 3.941 -0.367 RESID 39 (Q): H 8.145 8.145 8.147 -0.002 RESID 40 (K): N 120.092 120.092 118.176 1.916 RESID 40 (K): HA 4.502 4.502 4.386 0.116 RESID 40 (K): H 8.436 8.436 8.273 0.163 RESID 41 (N): N 115.767 115.767 119.648 -3.881 RESID 41 (N): HA 4.925 4.925 5.078 -0.153 RESID 41 (N): H 8.151 8.151 8.279 -0.128 RESID 42 (L): N 121.155 121.155 119.473 1.682 RESID 42 (L): HA 4.320 4.320 4.497 -0.177 RESID 42 (L): H 9.130 9.130 8.301 0.829 RESID 43 (F): N 120.509 120.509 118.708 1.801 RESID 43 (F): HA 5.465 5.465 4.812 0.652 RESID 43 (F): H 8.406 8.406 8.201 0.205 RESID 44 (L): N 120.978 120.978 122.677 -1.699 RESID 44 (L): HA 4.278 4.278 4.201 0.077 RESID 44 (L): H 8.427 8.427 8.878 -0.451 RESID 45 (R): N 120.074 120.074 119.304 0.770 RESID 45 (R): HA 4.044 4.044 4.410 -0.366 RESID 45 (R): H 8.291 8.291 8.440 -0.149 RESID 46 (K): N 121.707 121.707 120.260 1.447 RESID 46 (K): HA 3.808 3.808 4.518 -0.710 RESID 46 (K): H 8.110 8.110 8.427 -0.317 RESID 47 (G): N 114.992 114.992 112.920 2.072 RESID 47 (G): H 9.514 9.514 9.254 0.260 RESID 48 (K): N 122.565 122.565 121.682 0.883 RESID 48 (K): HA 4.584 4.584 4.905 -0.321 RESID 48 (K): H 7.855 7.855 7.650 0.205 RESID 49 (P): HA 4.509 4.509 4.566 -0.057 RESID 50 (C): N 118.602 118.602 122.923 -4.321 RESID 50 (C): HA 4.939 4.939 4.875 0.064 RESID 50 (C): H 8.274 8.274 8.631 -0.357 RESID 51 (T): N 112.483 112.483 115.858 -3.375 RESID 51 (T): HA 3.798 3.798 4.031 -0.233 RESID 51 (T): H 7.498 7.498 8.303 -0.805 RESID 52 (V): N 108.404 108.404 118.352 -9.948 RESID 52 (V): HA 4.603 4.603 4.165 0.438 RESID 52 (V): H 6.672 6.672 7.847 -1.175 RESID 53 (G): N 109.222 109.222 106.812 2.410 RESID 53 (G): H 6.481 6.481 7.215 -0.734 RESID 54 (F): N 127.065 127.065 118.806 8.259 RESID 54 (F): HA 5.128 5.128 5.381 -0.253 RESID 54 (F): H 9.314 9.314 8.769 0.545 RESID 55 (C): N 121.901 121.901 122.872 -0.971 RESID 55 (C): HA 5.121 5.121 5.282 -0.161 RESID 55 (C): H 9.375 9.375 9.124 0.251 RESID 56 (D): N 127.032 127.032 127.314 -0.282 RESID 56 (D): HA 4.785 4.785 4.958 -0.173 RESID 56 (D): H 9.135 9.135 8.622 0.513 RESID 57 (M): N 113.781 113.781 119.956 -6.175 RESID 57 (M): HA 4.405 4.405 4.245 0.160 RESID 57 (M): H 8.246 8.246 8.494 -0.248 RESID 58 (N): N 118.453 118.453 116.181 2.272 RESID 58 (N): HA 4.651 4.651 4.384 0.267 RESID 58 (N): H 8.678 8.678 7.829 0.849 RESID 59 (G): N 107.488 107.488 108.228 -0.740 RESID 59 (G): H 7.820 7.820 8.174 -0.354 RESID 60 (K): N 123.743 123.743 117.329 6.414 RESID 60 (K): HA 4.414 4.414 4.745 -0.331 RESID 60 (K): H 8.471 8.471 7.370 1.101 RESID 61 (C): N 124.711 124.711 120.495 4.216 RESID 61 (C): HA 4.599 4.599 5.573 -0.974 RESID 61 (C): H 8.613 8.613 8.838 -0.225 N HA C CA CB H RESID 3 (E): 4.078 -0.253 ----- ----- ----- 0.969 RESID 4 (R): 0.644 -0.423 ----- ----- ----- 0.328 RESID 5 (E): -4.713 0.020 ----- ----- ----- 0.688 RESID 6 (Q): -1.629 0.160 ----- ----- ----- -0.732 RESID 7 (Q): 1.277 0.129 ----- ----- ----- -0.542 RESID 8 (L): 0.140 0.175 ----- ----- ----- 0.029 RESID 9 (E): ----- 0.068 ----- 0.465 0.137 -0.233 RESID 10 (S): 3.100 0.432 ----- ----- ----- 0.703 RESID 11 (C): 0.457 -0.211 ----- ----- ----- -0.061 RESID 12 (A): 0.836 -0.050 ----- ----- ----- 0.094 RESID 13 (C): -0.396 -0.156 ----- ----- ----- 1.026 RESID 14 (N): -2.596 0.060 ----- ----- ----- -0.381 RESID 15 (E): 0.551 0.195 ----- ----- ----- 0.296 RESID 16 (T): ----- -0.175 ----- 0.151 -0.462 ----- RESID 17 (D): ----- -0.043 ----- -0.529 -1.050 ----- RESID 18 (N): -2.854 0.344 ----- ----- ----- -1.333 RESID 19 (S): 1.329 -0.224 ----- ----- ----- -0.190 RESID 20 (C): -2.402 0.283 ----- ----- ----- 1.273 RESID 21 (K): 0.633 0.198 ----- ----- ----- 0.053 RESID 22 (V): -3.042 -0.149 ----- ----- ----- 0.302 RESID 23 (C): 3.593 0.355 ----- ----- ----- 0.609 RESID 24 (C): -3.755 -0.074 ----- ----- ----- -0.564 RESID 25 (R): 3.369 -0.571 ----- ----- ----- 0.548 RESID 26 (D): 0.033 -0.079 ----- ----- ----- 0.532 RESID 27 (L): -0.877 -0.049 ----- ----- ----- -0.131 RESID 28 (S): 2.795 0.113 ----- ----- ----- 0.484 RESID 29 (G): 0.458 ----- ----- ----- ----- 0.574 RESID 30 (R): 4.642 -0.377 ----- ----- ----- -0.815 RESID 31 (C): 2.957 -0.239 ----- ----- ----- 0.410 RESID 32 (V): -2.258 0.350 ----- ----- ----- -0.478 RESID 33 (P): ----- 0.537 ----- ----- ----- ----- RESID 34 (Y): -1.385 0.099 ----- ----- ----- -0.375 RESID 35 (V): 2.771 -0.856 ----- ----- ----- -0.697 RESID 36 (D): 2.327 -0.518 ----- ----- ----- 0.327 RESID 37 (A): -2.996 -0.077 ----- ----- ----- -0.274 RESID 38 (E): 0.332 0.063 ----- ----- ----- -0.055 RESID 39 (Q): -1.539 -0.367 ----- ----- ----- -0.002 RESID 40 (K): 1.916 0.116 ----- ----- ----- 0.163 RESID 41 (N): -3.881 -0.153 ----- ----- ----- -0.128 RESID 42 (L): 1.682 -0.177 ----- ----- ----- 0.829 RESID 43 (F): 1.801 0.652 ----- ----- ----- 0.205 RESID 44 (L): -1.699 0.077 ----- ----- ----- -0.451 RESID 45 (R): 0.770 -0.366 ----- ----- ----- -0.149 RESID 46 (K): 1.447 -0.710 ----- ----- ----- -0.317 RESID 47 (G): 2.072 ----- ----- ----- ----- 0.260 RESID 48 (K): 0.883 -0.321 ----- ----- ----- 0.205 RESID 49 (P): ----- -0.057 ----- ----- ----- ----- RESID 50 (C): -4.321 0.064 ----- ----- ----- -0.357 RESID 51 (T): -3.375 -0.233 ----- ----- ----- -0.805 RESID 52 (V): -9.948 0.438 ----- ----- ----- -1.175 RESID 53 (G): 2.410 ----- ----- ----- ----- -0.734 RESID 54 (F): 8.259 -0.253 ----- ----- ----- 0.545 RESID 55 (C): -0.971 -0.161 ----- ----- ----- 0.251 RESID 56 (D): -0.282 -0.173 ----- ----- ----- 0.513 RESID 57 (M): -6.175 0.160 ----- ----- ----- -0.248 RESID 58 (N): 2.272 0.267 ----- ----- ----- 0.849 RESID 59 (G): -0.740 ----- ----- ----- ----- -0.354 RESID 60 (K): 6.414 -0.331 ----- ----- ----- 1.101 RESID 61 (C): 4.216 -0.974 ----- ----- ----- -0.225 DATA CS_STAT_INFO N RMS: 3.255 ppm Count: 55 Average Difference: -0.035 +/- 3.285 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 64 Average Difference: 0.056 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.416 ppm Count: 3 Average Difference: -0.029 +/- 0.508 ppm DATA CS_STAT_INFO CB RMS: 0.667 ppm Count: 3 Average Difference: 0.458 +/- 0.594 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 56 Average Difference: -0.039 +/- 0.574 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 120.687 -3.921 RESID 2 (C): HA 3.571 3.571 4.457 -0.886 RESID 2 (C): H 8.485 8.485 7.382 1.103 RESID 3 (E): N 124.348 124.348 123.395 0.953 RESID 3 (E): HA 3.963 3.963 4.151 -0.188 RESID 3 (E): H 9.345 9.345 7.590 1.755 RESID 4 (R): N 119.167 119.167 121.398 -2.231 RESID 4 (R): HA 3.959 3.959 4.032 -0.073 RESID 4 (R): H 8.390 8.390 8.399 -0.009 RESID 5 (E): N 114.022 114.022 116.980 -2.958 RESID 5 (E): HA 4.231 4.231 4.108 0.123 RESID 5 (E): H 8.309 8.309 8.552 -0.243 RESID 6 (Q): N 113.489 113.489 113.441 0.048 RESID 6 (Q): HA 4.545 4.545 4.502 0.043 RESID 6 (Q): H 7.210 7.210 8.132 -0.922 RESID 7 (Q): N 114.953 114.953 115.046 -0.093 RESID 7 (Q): HA 4.090 4.090 4.187 -0.097 RESID 7 (Q): H 7.454 7.454 8.003 -0.549 RESID 8 (L): N 118.695 118.695 118.767 -0.072 RESID 8 (L): HA 4.713 4.713 4.594 0.119 RESID 8 (L): H 7.414 7.414 7.297 0.117 RESID 9 (E): HA 4.308 4.308 4.315 -0.007 RESID 9 (E): CA 55.627 55.627 55.608 0.019 RESID 9 (E): CB 31.778 31.778 30.980 0.798 RESID 9 (E): H 8.250 8.250 8.567 -0.317 RESID 10 (S): N 120.943 120.943 118.656 2.287 RESID 10 (S): HA 5.063 5.063 4.874 0.189 RESID 10 (S): H 8.886 8.886 8.440 0.446 RESID 11 (C): N 118.295 118.295 119.989 -1.694 RESID 11 (C): HA 4.843 4.843 5.247 -0.404 RESID 11 (C): H 8.094 8.094 8.797 -0.703 RESID 12 (A): N 123.087 123.087 121.169 1.918 RESID 12 (A): HA 4.794 4.794 4.670 0.124 RESID 12 (A): H 8.419 8.419 8.259 0.160 RESID 13 (C): N 123.511 123.511 123.260 0.251 RESID 13 (C): HA 4.203 4.203 4.382 -0.179 RESID 13 (C): H 9.174 9.174 8.203 0.971 RESID 14 (N): N 118.292 118.292 119.291 -0.999 RESID 14 (N): HA 4.513 4.513 4.492 0.021 RESID 14 (N): H 8.290 8.290 8.760 -0.470 RESID 15 (E): N 119.065 119.065 118.011 1.054 RESID 15 (E): HA 4.472 4.472 4.334 0.138 RESID 15 (E): H 8.197 8.197 7.963 0.234 RESID 16 (T): HA 3.823 3.823 3.964 -0.141 RESID 16 (T): CA 67.200 67.200 67.310 -0.110 RESID 16 (T): CB 68.382 68.382 68.669 -0.287 RESID 17 (D): HA 4.482 4.482 4.572 -0.090 RESID 17 (D): CA 56.483 56.483 57.729 -1.246 RESID 17 (D): CB 40.004 40.004 40.259 -0.255 RESID 18 (N): N 114.925 114.925 115.753 -0.828 RESID 18 (N): HA 4.974 4.974 4.681 0.293 RESID 18 (N): H 7.606 7.606 8.380 -0.774 RESID 19 (S): N 115.866 115.866 115.932 -0.066 RESID 19 (S): HA 4.209 4.209 4.440 -0.231 RESID 19 (S): H 7.702 7.702 8.325 -0.623 RESID 20 (C): N 118.266 118.266 120.153 -1.887 RESID 20 (C): HA 4.978 4.978 4.976 0.002 RESID 20 (C): H 8.811 8.811 7.637 1.174 RESID 21 (K): N 120.561 120.561 120.126 0.435 RESID 21 (K): HA 5.112 5.112 5.090 0.022 RESID 21 (K): H 7.715 7.715 7.822 -0.107 RESID 22 (V): N 119.640 119.640 123.095 -3.455 RESID 22 (V): HA 3.755 3.755 4.041 -0.286 RESID 22 (V): H 8.422 8.422 8.079 0.343 RESID 23 (C): N 129.569 129.569 126.075 3.494 RESID 23 (C): HA 5.401 5.401 5.289 0.112 RESID 23 (C): H 9.030 9.030 8.383 0.647 RESID 24 (C): N 116.307 116.307 119.510 -3.203 RESID 24 (C): HA 5.390 5.390 5.538 -0.148 RESID 24 (C): H 8.746 8.746 9.345 -0.599 RESID 25 (R): N 125.239 125.239 122.122 3.117 RESID 25 (R): HA 4.933 4.933 5.515 -0.582 RESID 25 (R): H 9.219 9.219 8.628 0.591 RESID 26 (D): N 125.707 125.707 125.173 0.534 RESID 26 (D): HA 4.691 4.691 4.756 -0.065 RESID 26 (D): H 8.825 8.825 8.065 0.760 RESID 27 (L): N 117.682 117.682 117.908 -0.226 RESID 27 (L): HA 4.163 4.163 4.233 -0.070 RESID 27 (L): H 8.238 8.238 8.383 -0.145 RESID 28 (S): N 115.328 115.328 113.074 2.254 RESID 28 (S): HA 4.550 4.550 4.422 0.128 RESID 28 (S): H 8.413 8.413 8.815 -0.402 RESID 29 (G): N 110.481 110.481 109.606 0.875 RESID 29 (G): H 8.296 8.296 7.483 0.813 RESID 30 (R): N 123.895 123.895 118.330 5.565 RESID 30 (R): HA 4.268 4.268 4.695 -0.427 RESID 30 (R): H 8.180 8.180 9.284 -1.104 RESID 31 (C): N 124.749 124.749 119.150 5.599 RESID 31 (C): HA 4.838 4.838 5.345 -0.507 RESID 31 (C): H 9.030 9.030 8.605 0.425 RESID 32 (V): N 125.179 125.179 123.197 1.982 RESID 32 (V): HA 5.056 5.056 4.726 0.330 RESID 32 (V): H 8.634 8.634 9.147 -0.513 RESID 33 (P): HA 5.105 5.105 4.517 0.588 RESID 34 (Y): N 125.935 125.935 126.598 -0.663 RESID 34 (Y): HA 4.419 4.419 4.475 -0.056 RESID 34 (Y): H 8.900 8.900 9.036 -0.136 RESID 35 (V): N 128.155 128.155 124.565 3.590 RESID 35 (V): HA 4.179 4.179 4.566 -0.387 RESID 35 (V): H 7.347 7.347 7.584 -0.237 RESID 36 (D): N 125.146 125.146 124.095 1.051 RESID 36 (D): HA 4.355 4.355 4.706 -0.351 RESID 36 (D): H 8.367 8.367 8.041 0.326 RESID 37 (A): N 119.166 119.166 126.125 -6.959 RESID 37 (A): HA 4.127 4.127 3.983 0.144 RESID 37 (A): H 8.215 8.215 8.593 -0.378 RESID 38 (E): N 117.714 117.714 117.946 -0.232 RESID 38 (E): HA 4.377 4.377 4.268 0.109 RESID 38 (E): H 8.253 8.253 8.022 0.231 RESID 39 (Q): N 112.433 112.433 112.487 -0.054 RESID 39 (Q): HA 3.574 3.574 3.849 -0.275 RESID 39 (Q): H 8.145 8.145 8.368 -0.223 RESID 40 (K): N 120.092 120.092 118.277 1.815 RESID 40 (K): HA 4.502 4.502 4.355 0.147 RESID 40 (K): H 8.436 8.436 7.754 0.682 RESID 41 (N): N 115.767 115.767 120.808 -5.041 RESID 41 (N): HA 4.925 4.925 5.222 -0.297 RESID 41 (N): H 8.151 8.151 8.538 -0.387 RESID 42 (L): N 121.155 121.155 119.786 1.369 RESID 42 (L): HA 4.320 4.320 4.835 -0.515 RESID 42 (L): H 9.130 9.130 8.599 0.531 RESID 43 (F): N 120.509 120.509 118.423 2.086 RESID 43 (F): HA 5.465 5.465 5.051 0.414 RESID 43 (F): H 8.406 8.406 8.313 0.092 RESID 44 (L): N 120.978 120.978 122.595 -1.617 RESID 44 (L): HA 4.278 4.278 4.260 0.018 RESID 44 (L): H 8.427 8.427 8.923 -0.496 RESID 45 (R): N 120.074 120.074 119.612 0.462 RESID 45 (R): HA 4.044 4.044 4.143 -0.099 RESID 45 (R): H 8.291 8.291 8.221 0.070 RESID 46 (K): N 121.707 121.707 120.248 1.459 RESID 46 (K): HA 3.808 3.808 4.461 -0.653 RESID 46 (K): H 8.110 8.110 8.178 -0.068 RESID 47 (G): N 114.992 114.992 115.576 -0.584 RESID 47 (G): H 9.514 9.514 9.086 0.428 RESID 48 (K): N 122.565 122.565 121.844 0.721 RESID 48 (K): HA 4.584 4.584 4.722 -0.138 RESID 48 (K): H 7.855 7.855 7.599 0.256 RESID 49 (P): HA 4.509 4.509 4.420 0.089 RESID 50 (C): N 118.602 118.602 123.690 -5.088 RESID 50 (C): HA 4.939 4.939 4.864 0.075 RESID 50 (C): H 8.274 8.274 8.638 -0.364 RESID 51 (T): N 112.483 112.483 114.411 -1.928 RESID 51 (T): HA 3.798 3.798 4.021 -0.223 RESID 51 (T): H 7.498 7.498 8.164 -0.666 RESID 52 (V): N 108.404 108.404 116.591 -8.187 RESID 52 (V): HA 4.603 4.603 4.375 0.228 RESID 52 (V): H 6.672 6.672 7.902 -1.230 RESID 53 (G): N 109.222 109.222 107.467 1.755 RESID 53 (G): H 6.481 6.481 7.294 -0.813 RESID 54 (F): N 127.065 127.065 120.225 6.840 RESID 54 (F): HA 5.128 5.128 5.231 -0.103 RESID 54 (F): H 9.314 9.314 8.153 1.161 RESID 55 (C): N 121.901 121.901 121.625 0.276 RESID 55 (C): HA 5.121 5.121 5.299 -0.178 RESID 55 (C): H 9.375 9.375 8.936 0.439 RESID 56 (D): N 127.032 127.032 124.906 2.126 RESID 56 (D): HA 4.785 4.785 4.998 -0.213 RESID 56 (D): H 9.135 9.135 9.114 0.021 RESID 57 (M): N 113.781 113.781 123.342 -9.561 RESID 57 (M): HA 4.405 4.405 4.209 0.196 RESID 57 (M): H 8.246 8.246 8.565 -0.319 RESID 58 (N): N 118.453 118.453 116.201 2.252 RESID 58 (N): HA 4.651 4.651 4.452 0.199 RESID 58 (N): H 8.678 8.678 8.510 0.168 RESID 59 (G): N 107.488 107.488 105.781 1.707 RESID 59 (G): H 7.820 7.820 7.864 -0.044 RESID 60 (K): N 123.743 123.743 118.668 5.075 RESID 60 (K): HA 4.414 4.414 4.836 -0.422 RESID 60 (K): H 8.471 8.471 7.600 0.871 RESID 61 (C): N 124.711 124.711 121.244 3.467 RESID 61 (C): HA 4.599 4.599 5.845 -1.246 RESID 61 (C): H 8.613 8.613 8.819 -0.206 N HA C CA CB H RESID 3 (E): 0.953 -0.188 ----- ----- ----- 1.755 RESID 4 (R): -2.231 -0.073 ----- ----- ----- -0.009 RESID 5 (E): -2.958 0.123 ----- ----- ----- -0.243 RESID 6 (Q): 0.048 0.043 ----- ----- ----- -0.922 RESID 7 (Q): -0.093 -0.097 ----- ----- ----- -0.549 RESID 8 (L): -0.072 0.119 ----- ----- ----- 0.117 RESID 9 (E): ----- -0.007 ----- 0.019 0.798 -0.317 RESID 10 (S): 2.287 0.189 ----- ----- ----- 0.446 RESID 11 (C): -1.694 -0.404 ----- ----- ----- -0.703 RESID 12 (A): 1.918 0.124 ----- ----- ----- 0.160 RESID 13 (C): 0.251 -0.179 ----- ----- ----- 0.971 RESID 14 (N): -0.999 0.021 ----- ----- ----- -0.470 RESID 15 (E): 1.054 0.138 ----- ----- ----- 0.234 RESID 16 (T): ----- -0.141 ----- -0.110 -0.287 ----- RESID 17 (D): ----- -0.090 ----- -1.246 -0.255 ----- RESID 18 (N): -0.828 0.293 ----- ----- ----- -0.774 RESID 19 (S): -0.066 -0.231 ----- ----- ----- -0.623 RESID 20 (C): -1.887 0.002 ----- ----- ----- 1.174 RESID 21 (K): 0.435 0.022 ----- ----- ----- -0.107 RESID 22 (V): -3.455 -0.286 ----- ----- ----- 0.343 RESID 23 (C): 3.494 0.112 ----- ----- ----- 0.647 RESID 24 (C): -3.203 -0.148 ----- ----- ----- -0.599 RESID 25 (R): 3.117 -0.582 ----- ----- ----- 0.591 RESID 26 (D): 0.534 -0.065 ----- ----- ----- 0.760 RESID 27 (L): -0.226 -0.070 ----- ----- ----- -0.145 RESID 28 (S): 2.254 0.128 ----- ----- ----- -0.402 RESID 29 (G): 0.875 ----- ----- ----- ----- 0.813 RESID 30 (R): 5.565 -0.427 ----- ----- ----- -1.104 RESID 31 (C): 5.599 -0.507 ----- ----- ----- 0.425 RESID 32 (V): 1.982 0.330 ----- ----- ----- -0.513 RESID 33 (P): ----- 0.588 ----- ----- ----- ----- RESID 34 (Y): -0.663 -0.056 ----- ----- ----- -0.136 RESID 35 (V): 3.590 -0.387 ----- ----- ----- -0.237 RESID 36 (D): 1.051 -0.351 ----- ----- ----- 0.326 RESID 37 (A): -6.959 0.144 ----- ----- ----- -0.378 RESID 38 (E): -0.232 0.109 ----- ----- ----- 0.231 RESID 39 (Q): -0.054 -0.275 ----- ----- ----- -0.223 RESID 40 (K): 1.815 0.147 ----- ----- ----- 0.682 RESID 41 (N): -5.041 -0.297 ----- ----- ----- -0.387 RESID 42 (L): 1.369 -0.515 ----- ----- ----- 0.531 RESID 43 (F): 2.086 0.414 ----- ----- ----- 0.092 RESID 44 (L): -1.617 0.018 ----- ----- ----- -0.496 RESID 45 (R): 0.462 -0.099 ----- ----- ----- 0.070 RESID 46 (K): 1.459 -0.653 ----- ----- ----- -0.068 RESID 47 (G): -0.584 ----- ----- ----- ----- 0.428 RESID 48 (K): 0.721 -0.138 ----- ----- ----- 0.256 RESID 49 (P): ----- 0.089 ----- ----- ----- ----- RESID 50 (C): -5.088 0.075 ----- ----- ----- -0.364 RESID 51 (T): -1.928 -0.223 ----- ----- ----- -0.666 RESID 52 (V): -8.187 0.228 ----- ----- ----- -1.230 RESID 53 (G): 1.755 ----- ----- ----- ----- -0.813 RESID 54 (F): 6.840 -0.103 ----- ----- ----- 1.161 RESID 55 (C): 0.276 -0.178 ----- ----- ----- 0.439 RESID 56 (D): 2.126 -0.213 ----- ----- ----- 0.021 RESID 57 (M): -9.561 0.196 ----- ----- ----- -0.319 RESID 58 (N): 2.252 0.199 ----- ----- ----- 0.168 RESID 59 (G): 1.707 ----- ----- ----- ----- -0.044 RESID 60 (K): 5.075 -0.422 ----- ----- ----- 0.871 RESID 61 (C): 3.467 -1.246 ----- ----- ----- -0.206 DATA CS_STAT_INFO N RMS: 3.182 ppm Count: 55 Average Difference: -0.089 +/- 3.210 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 64 Average Difference: 0.080 +/- 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: 0.722 ppm Count: 3 Average Difference: 0.446 +/- 0.696 ppm DATA CS_STAT_INFO CB RMS: 0.511 ppm Count: 3 Average Difference: -0.085 +/- 0.618 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 56 Average Difference: -0.032 +/- 0.622 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 120.015 -3.249 RESID 2 (C): HA 3.571 3.571 4.451 -0.880 RESID 2 (C): H 8.485 8.485 7.854 0.631 RESID 3 (E): N 124.348 124.348 122.082 2.266 RESID 3 (E): HA 3.963 3.963 4.395 -0.432 RESID 3 (E): H 9.345 9.345 8.523 0.822 RESID 4 (R): N 119.167 119.167 118.970 0.197 RESID 4 (R): HA 3.959 3.959 4.275 -0.316 RESID 4 (R): H 8.390 8.390 8.220 0.170 RESID 5 (E): N 114.022 114.022 119.576 -5.554 RESID 5 (E): HA 4.231 4.231 4.103 0.128 RESID 5 (E): H 8.309 8.309 8.433 -0.124 RESID 6 (Q): N 113.489 113.489 115.301 -1.812 RESID 6 (Q): HA 4.545 4.545 4.361 0.184 RESID 6 (Q): H 7.210 7.210 7.697 -0.487 RESID 7 (Q): N 114.953 114.953 113.284 1.669 RESID 7 (Q): HA 4.090 4.090 4.047 0.043 RESID 7 (Q): H 7.454 7.454 7.726 -0.272 RESID 8 (L): N 118.695 118.695 118.679 0.016 RESID 8 (L): HA 4.713 4.713 4.642 0.071 RESID 8 (L): H 7.414 7.414 7.775 -0.361 RESID 9 (E): HA 4.308 4.308 4.208 0.100 RESID 9 (E): CA 55.627 55.627 55.958 -0.331 RESID 9 (E): CB 31.778 31.778 31.433 0.344 RESID 9 (E): H 8.250 8.250 8.617 -0.367 RESID 10 (S): N 120.943 120.943 117.970 2.973 RESID 10 (S): HA 5.063 5.063 4.827 0.236 RESID 10 (S): H 8.886 8.886 8.252 0.634 RESID 11 (C): N 118.295 118.295 121.219 -2.924 RESID 11 (C): HA 4.843 4.843 4.756 0.087 RESID 11 (C): H 8.094 8.094 8.305 -0.211 RESID 12 (A): N 123.087 123.087 121.486 1.601 RESID 12 (A): HA 4.794 4.794 4.703 0.091 RESID 12 (A): H 8.419 8.419 8.445 -0.026 RESID 13 (C): N 123.511 123.511 124.881 -1.370 RESID 13 (C): HA 4.203 4.203 4.523 -0.320 RESID 13 (C): H 9.174 9.174 8.930 0.244 RESID 14 (N): N 118.292 118.292 120.056 -1.764 RESID 14 (N): HA 4.513 4.513 4.249 0.264 RESID 14 (N): H 8.290 8.290 8.593 -0.303 RESID 15 (E): N 119.065 119.065 117.867 1.198 RESID 15 (E): HA 4.472 4.472 4.292 0.180 RESID 15 (E): H 8.197 8.197 8.317 -0.120 RESID 16 (T): HA 3.823 3.823 4.035 -0.212 RESID 16 (T): CA 67.200 67.200 66.888 0.312 RESID 16 (T): CB 68.382 68.382 68.823 -0.440 RESID 17 (D): HA 4.482 4.482 4.606 -0.124 RESID 17 (D): CA 56.483 56.483 56.535 -0.052 RESID 17 (D): CB 40.004 40.004 40.758 -0.754 RESID 18 (N): N 114.925 114.925 117.687 -2.762 RESID 18 (N): HA 4.974 4.974 4.664 0.310 RESID 18 (N): H 7.606 7.606 9.064 -1.458 RESID 19 (S): N 115.866 115.866 114.654 1.212 RESID 19 (S): HA 4.209 4.209 4.484 -0.275 RESID 19 (S): H 7.702 7.702 7.662 0.040 RESID 20 (C): N 118.266 118.266 118.976 -0.710 RESID 20 (C): HA 4.978 4.978 4.804 0.174 RESID 20 (C): H 8.811 8.811 8.028 0.783 RESID 21 (K): N 120.561 120.561 120.523 0.038 RESID 21 (K): HA 5.112 5.112 4.640 0.472 RESID 21 (K): H 7.715 7.715 7.339 0.376 RESID 22 (V): N 119.640 119.640 124.783 -5.143 RESID 22 (V): HA 3.755 3.755 3.888 -0.133 RESID 22 (V): H 8.422 8.422 8.035 0.387 RESID 23 (C): N 129.569 129.569 125.733 3.836 RESID 23 (C): HA 5.401 5.401 5.466 -0.065 RESID 23 (C): H 9.030 9.030 8.378 0.652 RESID 24 (C): N 116.307 116.307 121.146 -4.839 RESID 24 (C): HA 5.390 5.390 5.536 -0.146 RESID 24 (C): H 8.746 8.746 9.484 -0.738 RESID 25 (R): N 125.239 125.239 121.486 3.753 RESID 25 (R): HA 4.933 4.933 5.476 -0.543 RESID 25 (R): H 9.219 9.219 8.709 0.510 RESID 26 (D): N 125.707 125.707 125.940 -0.233 RESID 26 (D): HA 4.691 4.691 4.805 -0.114 RESID 26 (D): H 8.825 8.825 8.648 0.177 RESID 27 (L): N 117.682 117.682 114.721 2.961 RESID 27 (L): HA 4.163 4.163 4.257 -0.094 RESID 27 (L): H 8.238 8.238 8.324 -0.086 RESID 28 (S): N 115.328 115.328 113.015 2.313 RESID 28 (S): HA 4.550 4.550 4.419 0.131 RESID 28 (S): H 8.413 8.413 8.464 -0.051 RESID 29 (G): N 110.481 110.481 110.594 -0.113 RESID 29 (G): H 8.296 8.296 7.783 0.513 RESID 30 (R): N 123.895 123.895 119.504 4.391 RESID 30 (R): HA 4.268 4.268 4.737 -0.469 RESID 30 (R): H 8.180 8.180 8.910 -0.730 RESID 31 (C): N 124.749 124.749 121.036 3.713 RESID 31 (C): HA 4.838 4.838 5.297 -0.459 RESID 31 (C): H 9.030 9.030 8.866 0.164 RESID 32 (V): N 125.179 125.179 121.627 3.552 RESID 32 (V): HA 5.056 5.056 4.700 0.356 RESID 32 (V): H 8.634 8.634 9.178 -0.544 RESID 33 (P): HA 5.105 5.105 4.570 0.535 RESID 34 (Y): N 125.935 125.935 128.436 -2.501 RESID 34 (Y): HA 4.419 4.419 4.367 0.052 RESID 34 (Y): H 8.900 8.900 9.288 -0.388 RESID 35 (V): N 128.155 128.155 127.030 1.125 RESID 35 (V): HA 4.179 4.179 4.887 -0.708 RESID 35 (V): H 7.347 7.347 8.033 -0.686 RESID 36 (D): N 125.146 125.146 123.863 1.283 RESID 36 (D): HA 4.355 4.355 4.870 -0.515 RESID 36 (D): H 8.367 8.367 7.955 0.412 RESID 37 (A): N 119.166 119.166 120.639 -1.473 RESID 37 (A): HA 4.127 4.127 4.246 -0.119 RESID 37 (A): H 8.215 8.215 8.581 -0.366 RESID 38 (E): N 117.714 117.714 116.788 0.926 RESID 38 (E): HA 4.377 4.377 4.356 0.021 RESID 38 (E): H 8.253 8.253 8.029 0.224 RESID 39 (Q): N 112.433 112.433 114.093 -1.660 RESID 39 (Q): HA 3.574 3.574 3.906 -0.332 RESID 39 (Q): H 8.145 8.145 8.117 0.028 RESID 40 (K): N 120.092 120.092 119.044 1.048 RESID 40 (K): HA 4.502 4.502 4.226 0.276 RESID 40 (K): H 8.436 8.436 7.810 0.626 RESID 41 (N): N 115.767 115.767 120.731 -4.964 RESID 41 (N): HA 4.925 4.925 5.310 -0.385 RESID 41 (N): H 8.151 8.151 8.353 -0.202 RESID 42 (L): N 121.155 121.155 119.802 1.353 RESID 42 (L): HA 4.320 4.320 4.751 -0.431 RESID 42 (L): H 9.130 9.130 8.608 0.522 RESID 43 (F): N 120.509 120.509 120.401 0.108 RESID 43 (F): HA 5.465 5.465 4.795 0.670 RESID 43 (F): H 8.406 8.406 8.293 0.113 RESID 44 (L): N 120.978 120.978 124.546 -3.568 RESID 44 (L): HA 4.278 4.278 4.141 0.137 RESID 44 (L): H 8.427 8.427 8.475 -0.048 RESID 45 (R): N 120.074 120.074 119.446 0.628 RESID 45 (R): HA 4.044 4.044 4.010 0.034 RESID 45 (R): H 8.291 8.291 8.125 0.166 RESID 46 (K): N 121.707 121.707 119.498 2.209 RESID 46 (K): HA 3.808 3.808 4.333 -0.525 RESID 46 (K): H 8.110 8.110 8.171 -0.061 RESID 47 (G): N 114.992 114.992 110.141 4.851 RESID 47 (G): H 9.514 9.514 8.852 0.662 RESID 48 (K): N 122.565 122.565 122.413 0.152 RESID 48 (K): HA 4.584 4.584 4.648 -0.064 RESID 48 (K): H 7.855 7.855 7.665 0.190 RESID 49 (P): HA 4.509 4.509 4.436 0.073 RESID 50 (C): N 118.602 118.602 122.929 -4.327 RESID 50 (C): HA 4.939 4.939 4.837 0.102 RESID 50 (C): H 8.274 8.274 8.456 -0.182 RESID 51 (T): N 112.483 112.483 115.221 -2.738 RESID 51 (T): HA 3.798 3.798 3.994 -0.196 RESID 51 (T): H 7.498 7.498 8.107 -0.609 RESID 52 (V): N 108.404 108.404 117.948 -9.544 RESID 52 (V): HA 4.603 4.603 4.248 0.355 RESID 52 (V): H 6.672 6.672 7.673 -1.001 RESID 53 (G): N 109.222 109.222 106.484 2.738 RESID 53 (G): H 6.481 6.481 7.461 -0.980 RESID 54 (F): N 127.065 127.065 118.799 8.266 RESID 54 (F): HA 5.128 5.128 5.459 -0.331 RESID 54 (F): H 9.314 9.314 8.123 1.191 RESID 55 (C): N 121.901 121.901 120.970 0.931 RESID 55 (C): HA 5.121 5.121 5.588 -0.467 RESID 55 (C): H 9.375 9.375 8.961 0.414 RESID 56 (D): N 127.032 127.032 124.162 2.870 RESID 56 (D): HA 4.785 4.785 5.103 -0.318 RESID 56 (D): H 9.135 9.135 8.948 0.187 RESID 57 (M): N 113.781 113.781 118.554 -4.773 RESID 57 (M): HA 4.405 4.405 4.108 0.297 RESID 57 (M): H 8.246 8.246 8.398 -0.152 RESID 58 (N): N 118.453 118.453 115.281 3.172 RESID 58 (N): HA 4.651 4.651 4.458 0.193 RESID 58 (N): H 8.678 8.678 8.113 0.565 RESID 59 (G): N 107.488 107.488 107.728 -0.240 RESID 59 (G): H 7.820 7.820 7.728 0.092 RESID 60 (K): N 123.743 123.743 119.126 4.617 RESID 60 (K): HA 4.414 4.414 4.759 -0.345 RESID 60 (K): H 8.471 8.471 7.437 1.034 RESID 61 (C): N 124.711 124.711 123.574 1.137 RESID 61 (C): HA 4.599 4.599 5.157 -0.558 RESID 61 (C): H 8.613 8.613 9.440 -0.827 N HA C CA CB H RESID 3 (E): 2.266 -0.432 ----- ----- ----- 0.822 RESID 4 (R): 0.197 -0.316 ----- ----- ----- 0.170 RESID 5 (E): -5.554 0.128 ----- ----- ----- -0.124 RESID 6 (Q): -1.812 0.184 ----- ----- ----- -0.487 RESID 7 (Q): 1.669 0.043 ----- ----- ----- -0.272 RESID 8 (L): 0.016 0.071 ----- ----- ----- -0.361 RESID 9 (E): ----- 0.100 ----- -0.331 0.344 -0.367 RESID 10 (S): 2.973 0.236 ----- ----- ----- 0.634 RESID 11 (C): -2.924 0.087 ----- ----- ----- -0.211 RESID 12 (A): 1.601 0.091 ----- ----- ----- -0.026 RESID 13 (C): -1.370 -0.320 ----- ----- ----- 0.244 RESID 14 (N): -1.764 0.264 ----- ----- ----- -0.303 RESID 15 (E): 1.198 0.180 ----- ----- ----- -0.120 RESID 16 (T): ----- -0.212 ----- 0.312 -0.440 ----- RESID 17 (D): ----- -0.124 ----- -0.052 -0.754 ----- RESID 18 (N): -2.762 0.310 ----- ----- ----- -1.458 RESID 19 (S): 1.212 -0.275 ----- ----- ----- 0.040 RESID 20 (C): -0.710 0.174 ----- ----- ----- 0.783 RESID 21 (K): 0.038 0.472 ----- ----- ----- 0.376 RESID 22 (V): -5.143 -0.133 ----- ----- ----- 0.387 RESID 23 (C): 3.836 -0.065 ----- ----- ----- 0.652 RESID 24 (C): -4.839 -0.146 ----- ----- ----- -0.738 RESID 25 (R): 3.753 -0.543 ----- ----- ----- 0.510 RESID 26 (D): -0.233 -0.114 ----- ----- ----- 0.177 RESID 27 (L): 2.961 -0.094 ----- ----- ----- -0.086 RESID 28 (S): 2.313 0.131 ----- ----- ----- -0.051 RESID 29 (G): -0.113 ----- ----- ----- ----- 0.513 RESID 30 (R): 4.391 -0.469 ----- ----- ----- -0.730 RESID 31 (C): 3.713 -0.459 ----- ----- ----- 0.164 RESID 32 (V): 3.552 0.356 ----- ----- ----- -0.544 RESID 33 (P): ----- 0.535 ----- ----- ----- ----- RESID 34 (Y): -2.501 0.052 ----- ----- ----- -0.388 RESID 35 (V): 1.125 -0.708 ----- ----- ----- -0.686 RESID 36 (D): 1.283 -0.515 ----- ----- ----- 0.412 RESID 37 (A): -1.473 -0.119 ----- ----- ----- -0.366 RESID 38 (E): 0.926 0.021 ----- ----- ----- 0.224 RESID 39 (Q): -1.660 -0.332 ----- ----- ----- 0.028 RESID 40 (K): 1.048 0.276 ----- ----- ----- 0.626 RESID 41 (N): -4.964 -0.385 ----- ----- ----- -0.202 RESID 42 (L): 1.353 -0.431 ----- ----- ----- 0.522 RESID 43 (F): 0.108 0.670 ----- ----- ----- 0.113 RESID 44 (L): -3.568 0.137 ----- ----- ----- -0.048 RESID 45 (R): 0.628 0.034 ----- ----- ----- 0.166 RESID 46 (K): 2.209 -0.525 ----- ----- ----- -0.061 RESID 47 (G): 4.851 ----- ----- ----- ----- 0.662 RESID 48 (K): 0.152 -0.064 ----- ----- ----- 0.190 RESID 49 (P): ----- 0.073 ----- ----- ----- ----- RESID 50 (C): -4.327 0.102 ----- ----- ----- -0.182 RESID 51 (T): -2.738 -0.196 ----- ----- ----- -0.609 RESID 52 (V): -9.544 0.355 ----- ----- ----- -1.001 RESID 53 (G): 2.738 ----- ----- ----- ----- -0.980 RESID 54 (F): 8.266 -0.331 ----- ----- ----- 1.191 RESID 55 (C): 0.931 -0.467 ----- ----- ----- 0.414 RESID 56 (D): 2.870 -0.318 ----- ----- ----- 0.187 RESID 57 (M): -4.773 0.297 ----- ----- ----- -0.152 RESID 58 (N): 3.172 0.193 ----- ----- ----- 0.565 RESID 59 (G): -0.240 ----- ----- ----- ----- 0.092 RESID 60 (K): 4.617 -0.345 ----- ----- ----- 1.034 RESID 61 (C): 1.137 -0.558 ----- ----- ----- -0.827 DATA CS_STAT_INFO N RMS: 3.216 ppm Count: 55 Average Difference: -0.124 +/- 3.244 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 64 Average Difference: 0.062 +/- 0.362 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: 0.264 ppm Count: 3 Average Difference: 0.024 +/- 0.322 ppm DATA CS_STAT_INFO CB RMS: 0.542 ppm Count: 3 Average Difference: 0.283 +/- 0.566 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 56 Average Difference: -0.021 +/- 0.539 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 118.918 -2.152 RESID 2 (C): HA 3.571 3.571 4.533 -0.962 RESID 2 (C): H 8.485 8.485 7.216 1.269 RESID 3 (E): N 124.348 124.348 122.113 2.235 RESID 3 (E): HA 3.963 3.963 4.068 -0.105 RESID 3 (E): H 9.345 9.345 8.319 1.026 RESID 4 (R): N 119.167 119.167 120.707 -1.540 RESID 4 (R): HA 3.959 3.959 3.988 -0.029 RESID 4 (R): H 8.390 8.390 8.451 -0.061 RESID 5 (E): N 114.022 114.022 118.679 -4.657 RESID 5 (E): HA 4.231 4.231 4.128 0.103 RESID 5 (E): H 8.309 8.309 8.431 -0.122 RESID 6 (Q): N 113.489 113.489 116.799 -3.310 RESID 6 (Q): HA 4.545 4.545 4.448 0.097 RESID 6 (Q): H 7.210 7.210 7.474 -0.264 RESID 7 (Q): N 114.953 114.953 114.597 0.356 RESID 7 (Q): HA 4.090 4.090 4.061 0.029 RESID 7 (Q): H 7.454 7.454 7.754 -0.300 RESID 8 (L): N 118.695 118.695 118.074 0.621 RESID 8 (L): HA 4.713 4.713 4.477 0.236 RESID 8 (L): H 7.414 7.414 7.539 -0.125 RESID 9 (E): HA 4.308 4.308 4.243 0.065 RESID 9 (E): CA 55.627 55.627 55.163 0.464 RESID 9 (E): CB 31.778 31.778 31.698 0.080 RESID 9 (E): H 8.250 8.250 8.635 -0.385 RESID 10 (S): N 120.943 120.943 116.596 4.347 RESID 10 (S): HA 5.063 5.063 4.736 0.327 RESID 10 (S): H 8.886 8.886 8.336 0.550 RESID 11 (C): N 118.295 118.295 118.124 0.171 RESID 11 (C): HA 4.843 4.843 4.787 0.056 RESID 11 (C): H 8.094 8.094 8.518 -0.424 RESID 12 (A): N 123.087 123.087 122.042 1.045 RESID 12 (A): HA 4.794 4.794 4.784 0.010 RESID 12 (A): H 8.419 8.419 8.308 0.111 RESID 13 (C): N 123.511 123.511 123.778 -0.267 RESID 13 (C): HA 4.203 4.203 4.375 -0.172 RESID 13 (C): H 9.174 9.174 8.572 0.602 RESID 14 (N): N 118.292 118.292 120.044 -1.752 RESID 14 (N): HA 4.513 4.513 4.538 -0.025 RESID 14 (N): H 8.290 8.290 8.563 -0.273 RESID 15 (E): N 119.065 119.065 120.104 -1.039 RESID 15 (E): HA 4.472 4.472 4.342 0.130 RESID 15 (E): H 8.197 8.197 8.195 0.002 RESID 16 (T): HA 3.823 3.823 3.923 -0.100 RESID 16 (T): CA 67.200 67.200 67.091 0.109 RESID 16 (T): CB 68.382 68.382 68.714 -0.332 RESID 17 (D): HA 4.482 4.482 4.404 0.078 RESID 17 (D): CA 56.483 56.483 58.154 -1.671 RESID 17 (D): CB 40.004 40.004 40.724 -0.720 RESID 18 (N): N 114.925 114.925 116.573 -1.648 RESID 18 (N): HA 4.974 4.974 4.586 0.388 RESID 18 (N): H 7.606 7.606 8.509 -0.903 RESID 19 (S): N 115.866 115.866 114.870 0.996 RESID 19 (S): HA 4.209 4.209 4.398 -0.189 RESID 19 (S): H 7.702 7.702 8.178 -0.476 RESID 20 (C): N 118.266 118.266 120.677 -2.411 RESID 20 (C): HA 4.978 4.978 4.656 0.322 RESID 20 (C): H 8.811 8.811 7.707 1.104 RESID 21 (K): N 120.561 120.561 119.704 0.857 RESID 21 (K): HA 5.112 5.112 4.839 0.273 RESID 21 (K): H 7.715 7.715 7.932 -0.217 RESID 22 (V): N 119.640 119.640 122.746 -3.106 RESID 22 (V): HA 3.755 3.755 4.125 -0.370 RESID 22 (V): H 8.422 8.422 8.307 0.115 RESID 23 (C): N 129.569 129.569 126.444 3.125 RESID 23 (C): HA 5.401 5.401 5.001 0.400 RESID 23 (C): H 9.030 9.030 8.591 0.439 RESID 24 (C): N 116.307 116.307 121.814 -5.507 RESID 24 (C): HA 5.390 5.390 5.141 0.249 RESID 24 (C): H 8.746 8.746 9.448 -0.702 RESID 25 (R): N 125.239 125.239 121.584 3.655 RESID 25 (R): HA 4.933 4.933 5.077 -0.144 RESID 25 (R): H 9.219 9.219 8.593 0.626 RESID 26 (D): N 125.707 125.707 125.345 0.362 RESID 26 (D): HA 4.691 4.691 4.623 0.068 RESID 26 (D): H 8.825 8.825 8.481 0.344 RESID 27 (L): N 117.682 117.682 120.095 -2.413 RESID 27 (L): HA 4.163 4.163 4.198 -0.035 RESID 27 (L): H 8.238 8.238 8.408 -0.170 RESID 28 (S): N 115.328 115.328 112.545 2.783 RESID 28 (S): HA 4.550 4.550 4.441 0.109 RESID 28 (S): H 8.413 8.413 9.022 -0.609 RESID 29 (G): N 110.481 110.481 110.279 0.202 RESID 29 (G): H 8.296 8.296 7.750 0.546 RESID 30 (R): N 123.895 123.895 119.718 4.177 RESID 30 (R): HA 4.268 4.268 4.417 -0.149 RESID 30 (R): H 8.180 8.180 7.657 0.523 RESID 31 (C): N 124.749 124.749 122.644 2.105 RESID 31 (C): HA 4.838 4.838 5.032 -0.194 RESID 31 (C): H 9.030 9.030 8.587 0.443 RESID 32 (V): N 125.179 125.179 127.533 -2.354 RESID 32 (V): HA 5.056 5.056 4.816 0.240 RESID 32 (V): H 8.634 8.634 8.879 -0.245 RESID 33 (P): HA 5.105 5.105 4.580 0.525 RESID 34 (Y): N 125.935 125.935 127.132 -1.197 RESID 34 (Y): HA 4.419 4.419 4.326 0.093 RESID 34 (Y): H 8.900 8.900 9.087 -0.187 RESID 35 (V): N 128.155 128.155 126.263 1.892 RESID 35 (V): HA 4.179 4.179 4.951 -0.772 RESID 35 (V): H 7.347 7.347 8.034 -0.687 RESID 36 (D): N 125.146 125.146 125.439 -0.293 RESID 36 (D): HA 4.355 4.355 4.855 -0.500 RESID 36 (D): H 8.367 8.367 8.094 0.273 RESID 37 (A): N 119.166 119.166 126.948 -7.782 RESID 37 (A): HA 4.127 4.127 4.072 0.055 RESID 37 (A): H 8.215 8.215 8.708 -0.493 RESID 38 (E): N 117.714 117.714 118.300 -0.586 RESID 38 (E): HA 4.377 4.377 4.303 0.073 RESID 38 (E): H 8.253 8.253 8.618 -0.365 RESID 39 (Q): N 112.433 112.433 113.014 -0.581 RESID 39 (Q): HA 3.574 3.574 3.872 -0.298 RESID 39 (Q): H 8.145 8.145 8.285 -0.140 RESID 40 (K): N 120.092 120.092 119.360 0.732 RESID 40 (K): HA 4.502 4.502 4.193 0.309 RESID 40 (K): H 8.436 8.436 8.025 0.411 RESID 41 (N): N 115.767 115.767 119.223 -3.456 RESID 41 (N): HA 4.925 4.925 5.123 -0.198 RESID 41 (N): H 8.151 8.151 8.383 -0.232 RESID 42 (L): N 121.155 121.155 120.850 0.305 RESID 42 (L): HA 4.320 4.320 4.631 -0.311 RESID 42 (L): H 9.130 9.130 8.506 0.624 RESID 43 (F): N 120.509 120.509 121.311 -0.802 RESID 43 (F): HA 5.465 5.465 4.757 0.708 RESID 43 (F): H 8.406 8.406 8.184 0.222 RESID 44 (L): N 120.978 120.978 120.959 0.019 RESID 44 (L): HA 4.278 4.278 4.140 0.138 RESID 44 (L): H 8.427 8.427 8.700 -0.273 RESID 45 (R): N 120.074 120.074 117.414 2.660 RESID 45 (R): HA 4.044 4.044 4.642 -0.598 RESID 45 (R): H 8.291 8.291 8.381 -0.090 RESID 46 (K): N 121.707 121.707 119.880 1.827 RESID 46 (K): HA 3.808 3.808 4.584 -0.776 RESID 46 (K): H 8.110 8.110 8.186 -0.076 RESID 47 (G): N 114.992 114.992 112.954 2.038 RESID 47 (G): H 9.514 9.514 9.273 0.241 RESID 48 (K): N 122.565 122.565 121.366 1.199 RESID 48 (K): HA 4.584 4.584 4.764 -0.180 RESID 48 (K): H 7.855 7.855 7.648 0.207 RESID 49 (P): HA 4.509 4.509 4.774 -0.265 RESID 50 (C): N 118.602 118.602 123.020 -4.418 RESID 50 (C): HA 4.939 4.939 4.929 0.010 RESID 50 (C): H 8.274 8.274 8.830 -0.556 RESID 51 (T): N 112.483 112.483 114.849 -2.366 RESID 51 (T): HA 3.798 3.798 4.030 -0.232 RESID 51 (T): H 7.498 7.498 8.236 -0.738 RESID 52 (V): N 108.404 108.404 117.310 -8.906 RESID 52 (V): HA 4.603 4.603 4.229 0.374 RESID 52 (V): H 6.672 6.672 8.022 -1.350 RESID 53 (G): N 109.222 109.222 108.676 0.546 RESID 53 (G): H 6.481 6.481 7.390 -0.909 RESID 54 (F): N 127.065 127.065 118.323 8.742 RESID 54 (F): HA 5.128 5.128 5.578 -0.450 RESID 54 (F): H 9.314 9.314 9.338 -0.024 RESID 55 (C): N 121.901 121.901 121.411 0.490 RESID 55 (C): HA 5.121 5.121 4.946 0.175 RESID 55 (C): H 9.375 9.375 8.974 0.401 RESID 56 (D): N 127.032 127.032 126.286 0.746 RESID 56 (D): HA 4.785 4.785 5.163 -0.378 RESID 56 (D): H 9.135 9.135 9.074 0.061 RESID 57 (M): N 113.781 113.781 117.901 -4.120 RESID 57 (M): HA 4.405 4.405 4.866 -0.461 RESID 57 (M): H 8.246 8.246 8.680 -0.434 RESID 58 (N): N 118.453 118.453 116.706 1.747 RESID 58 (N): HA 4.651 4.651 4.536 0.115 RESID 58 (N): H 8.678 8.678 7.871 0.807 RESID 59 (G): N 107.488 107.488 109.262 -1.774 RESID 59 (G): H 7.820 7.820 8.234 -0.414 RESID 60 (K): N 123.743 123.743 118.181 5.562 RESID 60 (K): HA 4.414 4.414 4.645 -0.231 RESID 60 (K): H 8.471 8.471 7.630 0.841 RESID 61 (C): N 124.711 124.711 121.888 2.823 RESID 61 (C): HA 4.599 4.599 5.365 -0.766 RESID 61 (C): H 8.613 8.613 8.584 0.029 N HA C CA CB H RESID 3 (E): 2.235 -0.105 ----- ----- ----- 1.026 RESID 4 (R): -1.540 -0.029 ----- ----- ----- -0.061 RESID 5 (E): -4.657 0.103 ----- ----- ----- -0.122 RESID 6 (Q): -3.310 0.097 ----- ----- ----- -0.264 RESID 7 (Q): 0.356 0.029 ----- ----- ----- -0.300 RESID 8 (L): 0.621 0.236 ----- ----- ----- -0.125 RESID 9 (E): ----- 0.065 ----- 0.464 0.080 -0.385 RESID 10 (S): 4.347 0.327 ----- ----- ----- 0.550 RESID 11 (C): 0.171 0.056 ----- ----- ----- -0.424 RESID 12 (A): 1.045 0.010 ----- ----- ----- 0.111 RESID 13 (C): -0.267 -0.172 ----- ----- ----- 0.602 RESID 14 (N): -1.752 -0.025 ----- ----- ----- -0.273 RESID 15 (E): -1.039 0.130 ----- ----- ----- 0.002 RESID 16 (T): ----- -0.100 ----- 0.109 -0.332 ----- RESID 17 (D): ----- 0.078 ----- -1.671 -0.720 ----- RESID 18 (N): -1.648 0.388 ----- ----- ----- -0.903 RESID 19 (S): 0.996 -0.189 ----- ----- ----- -0.476 RESID 20 (C): -2.411 0.322 ----- ----- ----- 1.104 RESID 21 (K): 0.857 0.273 ----- ----- ----- -0.217 RESID 22 (V): -3.106 -0.370 ----- ----- ----- 0.115 RESID 23 (C): 3.125 0.400 ----- ----- ----- 0.439 RESID 24 (C): -5.507 0.249 ----- ----- ----- -0.702 RESID 25 (R): 3.655 -0.144 ----- ----- ----- 0.626 RESID 26 (D): 0.362 0.068 ----- ----- ----- 0.344 RESID 27 (L): -2.413 -0.035 ----- ----- ----- -0.170 RESID 28 (S): 2.783 0.109 ----- ----- ----- -0.609 RESID 29 (G): 0.202 ----- ----- ----- ----- 0.546 RESID 30 (R): 4.177 -0.149 ----- ----- ----- 0.523 RESID 31 (C): 2.105 -0.194 ----- ----- ----- 0.443 RESID 32 (V): -2.354 0.240 ----- ----- ----- -0.245 RESID 33 (P): ----- 0.525 ----- ----- ----- ----- RESID 34 (Y): -1.197 0.093 ----- ----- ----- -0.187 RESID 35 (V): 1.892 -0.772 ----- ----- ----- -0.687 RESID 36 (D): -0.293 -0.500 ----- ----- ----- 0.273 RESID 37 (A): -7.782 0.055 ----- ----- ----- -0.493 RESID 38 (E): -0.586 0.073 ----- ----- ----- -0.365 RESID 39 (Q): -0.581 -0.298 ----- ----- ----- -0.140 RESID 40 (K): 0.732 0.309 ----- ----- ----- 0.411 RESID 41 (N): -3.456 -0.198 ----- ----- ----- -0.232 RESID 42 (L): 0.305 -0.311 ----- ----- ----- 0.624 RESID 43 (F): -0.802 0.708 ----- ----- ----- 0.222 RESID 44 (L): 0.019 0.138 ----- ----- ----- -0.273 RESID 45 (R): 2.660 -0.598 ----- ----- ----- -0.090 RESID 46 (K): 1.827 -0.776 ----- ----- ----- -0.076 RESID 47 (G): 2.038 ----- ----- ----- ----- 0.241 RESID 48 (K): 1.199 -0.180 ----- ----- ----- 0.207 RESID 49 (P): ----- -0.265 ----- ----- ----- ----- RESID 50 (C): -4.418 0.010 ----- ----- ----- -0.556 RESID 51 (T): -2.366 -0.232 ----- ----- ----- -0.738 RESID 52 (V): -8.906 0.374 ----- ----- ----- -1.350 RESID 53 (G): 0.546 ----- ----- ----- ----- -0.909 RESID 54 (F): 8.742 -0.450 ----- ----- ----- -0.024 RESID 55 (C): 0.490 0.175 ----- ----- ----- 0.401 RESID 56 (D): 0.746 -0.378 ----- ----- ----- 0.061 RESID 57 (M): -4.120 -0.461 ----- ----- ----- -0.434 RESID 58 (N): 1.747 0.115 ----- ----- ----- 0.807 RESID 59 (G): -1.774 ----- ----- ----- ----- -0.414 RESID 60 (K): 5.562 -0.231 ----- ----- ----- 0.841 RESID 61 (C): 2.823 -0.766 ----- ----- ----- 0.029 DATA CS_STAT_INFO N RMS: 3.085 ppm Count: 55 Average Difference: 0.183 +/- 3.108 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 64 Average Difference: 0.039 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 3 Average Difference: 0.366 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 0.460 ppm Count: 3 Average Difference: 0.324 +/- 0.400 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 56 Average Difference: 0.008 +/- 0.538 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 117.933 -1.167 RESID 2 (C): HA 3.571 3.571 4.528 -0.957 RESID 2 (C): H 8.485 8.485 8.592 -0.107 RESID 3 (E): N 124.348 124.348 123.430 0.918 RESID 3 (E): HA 3.963 3.963 4.469 -0.506 RESID 3 (E): H 9.345 9.345 8.513 0.832 RESID 4 (R): N 119.167 119.167 118.996 0.171 RESID 4 (R): HA 3.959 3.959 4.237 -0.278 RESID 4 (R): H 8.390 8.390 8.321 0.069 RESID 5 (E): N 114.022 114.022 117.483 -3.461 RESID 5 (E): HA 4.231 4.231 4.049 0.182 RESID 5 (E): H 8.309 8.309 8.409 -0.100 RESID 6 (Q): N 113.489 113.489 116.226 -2.737 RESID 6 (Q): HA 4.545 4.545 4.411 0.134 RESID 6 (Q): H 7.210 7.210 7.920 -0.710 RESID 7 (Q): N 114.953 114.953 113.165 1.788 RESID 7 (Q): HA 4.090 4.090 4.161 -0.071 RESID 7 (Q): H 7.454 7.454 7.962 -0.508 RESID 8 (L): N 118.695 118.695 117.353 1.342 RESID 8 (L): HA 4.713 4.713 4.604 0.109 RESID 8 (L): H 7.414 7.414 8.139 -0.725 RESID 9 (E): HA 4.308 4.308 4.546 -0.238 RESID 9 (E): CA 55.627 55.627 53.902 1.725 RESID 9 (E): CB 31.778 31.778 32.783 -1.005 RESID 9 (E): H 8.250 8.250 8.607 -0.357 RESID 10 (S): N 120.943 120.943 117.966 2.977 RESID 10 (S): HA 5.063 5.063 4.846 0.217 RESID 10 (S): H 8.886 8.886 8.407 0.479 RESID 11 (C): N 118.295 118.295 117.668 0.627 RESID 11 (C): HA 4.843 4.843 4.666 0.177 RESID 11 (C): H 8.094 8.094 8.405 -0.311 RESID 12 (A): N 123.087 123.087 121.634 1.453 RESID 12 (A): HA 4.794 4.794 4.672 0.122 RESID 12 (A): H 8.419 8.419 8.201 0.218 RESID 13 (C): N 123.511 123.511 123.701 -0.190 RESID 13 (C): HA 4.203 4.203 4.389 -0.186 RESID 13 (C): H 9.174 9.174 8.299 0.875 RESID 14 (N): N 118.292 118.292 120.349 -2.057 RESID 14 (N): HA 4.513 4.513 4.442 0.071 RESID 14 (N): H 8.290 8.290 8.512 -0.222 RESID 15 (E): N 119.065 119.065 118.239 0.826 RESID 15 (E): HA 4.472 4.472 4.310 0.162 RESID 15 (E): H 8.197 8.197 7.841 0.356 RESID 16 (T): HA 3.823 3.823 4.011 -0.188 RESID 16 (T): CA 67.200 67.200 66.829 0.371 RESID 16 (T): CB 68.382 68.382 68.897 -0.515 RESID 17 (D): HA 4.482 4.482 4.599 -0.117 RESID 17 (D): CA 56.483 56.483 57.151 -0.668 RESID 17 (D): CB 40.004 40.004 40.926 -0.922 RESID 18 (N): N 114.925 114.925 117.618 -2.693 RESID 18 (N): HA 4.974 4.974 4.622 0.352 RESID 18 (N): H 7.606 7.606 9.010 -1.404 RESID 19 (S): N 115.866 115.866 115.015 0.851 RESID 19 (S): HA 4.209 4.209 4.431 -0.222 RESID 19 (S): H 7.702 7.702 7.943 -0.241 RESID 20 (C): N 118.266 118.266 119.522 -1.256 RESID 20 (C): HA 4.978 4.978 4.538 0.440 RESID 20 (C): H 8.811 8.811 7.690 1.121 RESID 21 (K): N 120.561 120.561 119.143 1.418 RESID 21 (K): HA 5.112 5.112 4.690 0.422 RESID 21 (K): H 7.715 7.715 7.609 0.106 RESID 22 (V): N 119.640 119.640 122.838 -3.198 RESID 22 (V): HA 3.755 3.755 3.918 -0.163 RESID 22 (V): H 8.422 8.422 8.261 0.161 RESID 23 (C): N 129.569 129.569 125.866 3.703 RESID 23 (C): HA 5.401 5.401 5.089 0.312 RESID 23 (C): H 9.030 9.030 8.260 0.770 RESID 24 (C): N 116.307 116.307 120.787 -4.480 RESID 24 (C): HA 5.390 5.390 5.224 0.166 RESID 24 (C): H 8.746 8.746 9.385 -0.639 RESID 25 (R): N 125.239 125.239 120.389 4.850 RESID 25 (R): HA 4.933 4.933 5.633 -0.700 RESID 25 (R): H 9.219 9.219 8.718 0.501 RESID 26 (D): N 125.707 125.707 121.800 3.907 RESID 26 (D): HA 4.691 4.691 4.856 -0.165 RESID 26 (D): H 8.825 8.825 8.163 0.662 RESID 27 (L): N 117.682 117.682 119.354 -1.672 RESID 27 (L): HA 4.163 4.163 4.248 -0.085 RESID 27 (L): H 8.238 8.238 8.444 -0.206 RESID 28 (S): N 115.328 115.328 113.037 2.291 RESID 28 (S): HA 4.550 4.550 4.508 0.042 RESID 28 (S): H 8.413 8.413 8.620 -0.207 RESID 29 (G): N 110.481 110.481 110.490 -0.009 RESID 29 (G): H 8.296 8.296 7.960 0.336 RESID 30 (R): N 123.895 123.895 118.898 4.997 RESID 30 (R): HA 4.268 4.268 4.664 -0.396 RESID 30 (R): H 8.180 8.180 9.079 -0.899 RESID 31 (C): N 124.749 124.749 119.741 5.008 RESID 31 (C): HA 4.838 4.838 5.041 -0.203 RESID 31 (C): H 9.030 9.030 8.577 0.453 RESID 32 (V): N 125.179 125.179 126.400 -1.221 RESID 32 (V): HA 5.056 5.056 4.688 0.368 RESID 32 (V): H 8.634 8.634 9.117 -0.483 RESID 33 (P): HA 5.105 5.105 4.562 0.543 RESID 34 (Y): N 125.935 125.935 128.115 -2.180 RESID 34 (Y): HA 4.419 4.419 4.387 0.032 RESID 34 (Y): H 8.900 8.900 9.322 -0.422 RESID 35 (V): N 128.155 128.155 126.020 2.135 RESID 35 (V): HA 4.179 4.179 4.951 -0.772 RESID 35 (V): H 7.347 7.347 7.988 -0.641 RESID 36 (D): N 125.146 125.146 124.501 0.645 RESID 36 (D): HA 4.355 4.355 4.853 -0.498 RESID 36 (D): H 8.367 8.367 7.981 0.386 RESID 37 (A): N 119.166 119.166 121.310 -2.144 RESID 37 (A): HA 4.127 4.127 4.152 -0.025 RESID 37 (A): H 8.215 8.215 8.562 -0.347 RESID 38 (E): N 117.714 117.714 118.040 -0.326 RESID 38 (E): HA 4.377 4.377 4.342 0.035 RESID 38 (E): H 8.253 8.253 8.114 0.139 RESID 39 (Q): N 112.433 112.433 114.448 -2.015 RESID 39 (Q): HA 3.574 3.574 3.894 -0.320 RESID 39 (Q): H 8.145 8.145 8.250 -0.105 RESID 40 (K): N 120.092 120.092 119.229 0.863 RESID 40 (K): HA 4.502 4.502 4.184 0.318 RESID 40 (K): H 8.436 8.436 7.741 0.695 RESID 41 (N): N 115.767 115.767 119.175 -3.408 RESID 41 (N): HA 4.925 4.925 5.452 -0.527 RESID 41 (N): H 8.151 8.151 8.343 -0.192 RESID 42 (L): N 121.155 121.155 120.706 0.449 RESID 42 (L): HA 4.320 4.320 4.692 -0.372 RESID 42 (L): H 9.130 9.130 8.654 0.476 RESID 43 (F): N 120.509 120.509 123.747 -3.238 RESID 43 (F): HA 5.465 5.465 4.734 0.731 RESID 43 (F): H 8.406 8.406 8.653 -0.247 RESID 44 (L): N 120.978 120.978 126.038 -5.060 RESID 44 (L): HA 4.278 4.278 4.246 0.032 RESID 44 (L): H 8.427 8.427 7.747 0.680 RESID 45 (R): N 120.074 120.074 118.999 1.075 RESID 45 (R): HA 4.044 4.044 4.521 -0.477 RESID 45 (R): H 8.291 8.291 8.407 -0.116 RESID 46 (K): N 121.707 121.707 118.570 3.137 RESID 46 (K): HA 3.808 3.808 4.377 -0.569 RESID 46 (K): H 8.110 8.110 8.139 -0.029 RESID 47 (G): N 114.992 114.992 108.452 6.540 RESID 47 (G): H 9.514 9.514 9.246 0.268 RESID 48 (K): N 122.565 122.565 122.090 0.475 RESID 48 (K): HA 4.584 4.584 4.742 -0.158 RESID 48 (K): H 7.855 7.855 7.864 -0.009 RESID 49 (P): HA 4.509 4.509 4.282 0.227 RESID 50 (C): N 118.602 118.602 122.356 -3.754 RESID 50 (C): HA 4.939 4.939 4.828 0.111 RESID 50 (C): H 8.274 8.274 8.458 -0.184 RESID 51 (T): N 112.483 112.483 114.914 -2.431 RESID 51 (T): HA 3.798 3.798 3.934 -0.136 RESID 51 (T): H 7.498 7.498 8.124 -0.626 RESID 52 (V): N 108.404 108.404 117.198 -8.794 RESID 52 (V): HA 4.603 4.603 4.346 0.257 RESID 52 (V): H 6.672 6.672 7.694 -1.022 RESID 53 (G): N 109.222 109.222 106.746 2.476 RESID 53 (G): H 6.481 6.481 7.510 -1.029 RESID 54 (F): N 127.065 127.065 118.728 8.337 RESID 54 (F): HA 5.128 5.128 4.972 0.156 RESID 54 (F): H 9.314 9.314 8.006 1.308 RESID 55 (C): N 121.901 121.901 121.787 0.114 RESID 55 (C): HA 5.121 5.121 5.669 -0.548 RESID 55 (C): H 9.375 9.375 8.832 0.543 RESID 56 (D): N 127.032 127.032 125.446 1.586 RESID 56 (D): HA 4.785 4.785 5.099 -0.314 RESID 56 (D): H 9.135 9.135 8.795 0.340 RESID 57 (M): N 113.781 113.781 120.156 -6.375 RESID 57 (M): HA 4.405 4.405 4.636 -0.231 RESID 57 (M): H 8.246 8.246 8.519 -0.273 RESID 58 (N): N 118.453 118.453 116.213 2.240 RESID 58 (N): HA 4.651 4.651 4.602 0.049 RESID 58 (N): H 8.678 8.678 8.079 0.599 RESID 59 (G): N 107.488 107.488 107.745 -0.257 RESID 59 (G): H 7.820 7.820 8.524 -0.704 RESID 60 (K): N 123.743 123.743 118.650 5.093 RESID 60 (K): HA 4.414 4.414 4.801 -0.387 RESID 60 (K): H 8.471 8.471 7.548 0.923 RESID 61 (C): N 124.711 124.711 120.911 3.800 RESID 61 (C): HA 4.599 4.599 5.557 -0.958 RESID 61 (C): H 8.613 8.613 8.376 0.237 N HA C CA CB H RESID 3 (E): 0.918 -0.506 ----- ----- ----- 0.832 RESID 4 (R): 0.171 -0.278 ----- ----- ----- 0.069 RESID 5 (E): -3.461 0.182 ----- ----- ----- -0.100 RESID 6 (Q): -2.737 0.134 ----- ----- ----- -0.710 RESID 7 (Q): 1.788 -0.071 ----- ----- ----- -0.508 RESID 8 (L): 1.342 0.109 ----- ----- ----- -0.725 RESID 9 (E): ----- -0.238 ----- 1.725 -1.005 -0.357 RESID 10 (S): 2.977 0.217 ----- ----- ----- 0.479 RESID 11 (C): 0.627 0.177 ----- ----- ----- -0.311 RESID 12 (A): 1.453 0.122 ----- ----- ----- 0.218 RESID 13 (C): -0.190 -0.186 ----- ----- ----- 0.875 RESID 14 (N): -2.057 0.071 ----- ----- ----- -0.222 RESID 15 (E): 0.826 0.162 ----- ----- ----- 0.356 RESID 16 (T): ----- -0.188 ----- 0.371 -0.515 ----- RESID 17 (D): ----- -0.117 ----- -0.668 -0.922 ----- RESID 18 (N): -2.693 0.352 ----- ----- ----- -1.404 RESID 19 (S): 0.851 -0.222 ----- ----- ----- -0.241 RESID 20 (C): -1.256 0.440 ----- ----- ----- 1.121 RESID 21 (K): 1.418 0.422 ----- ----- ----- 0.106 RESID 22 (V): -3.198 -0.163 ----- ----- ----- 0.161 RESID 23 (C): 3.703 0.312 ----- ----- ----- 0.770 RESID 24 (C): -4.480 0.166 ----- ----- ----- -0.639 RESID 25 (R): 4.850 -0.700 ----- ----- ----- 0.501 RESID 26 (D): 3.907 -0.165 ----- ----- ----- 0.662 RESID 27 (L): -1.672 -0.085 ----- ----- ----- -0.206 RESID 28 (S): 2.291 0.042 ----- ----- ----- -0.207 RESID 29 (G): -0.009 ----- ----- ----- ----- 0.336 RESID 30 (R): 4.997 -0.396 ----- ----- ----- -0.899 RESID 31 (C): 5.008 -0.203 ----- ----- ----- 0.453 RESID 32 (V): -1.221 0.368 ----- ----- ----- -0.483 RESID 33 (P): ----- 0.543 ----- ----- ----- ----- RESID 34 (Y): -2.180 0.032 ----- ----- ----- -0.422 RESID 35 (V): 2.135 -0.772 ----- ----- ----- -0.641 RESID 36 (D): 0.645 -0.498 ----- ----- ----- 0.386 RESID 37 (A): -2.144 -0.025 ----- ----- ----- -0.347 RESID 38 (E): -0.326 0.035 ----- ----- ----- 0.139 RESID 39 (Q): -2.015 -0.320 ----- ----- ----- -0.105 RESID 40 (K): 0.863 0.318 ----- ----- ----- 0.695 RESID 41 (N): -3.408 -0.527 ----- ----- ----- -0.192 RESID 42 (L): 0.449 -0.372 ----- ----- ----- 0.476 RESID 43 (F): -3.238 0.731 ----- ----- ----- -0.247 RESID 44 (L): -5.060 0.032 ----- ----- ----- 0.680 RESID 45 (R): 1.075 -0.477 ----- ----- ----- -0.116 RESID 46 (K): 3.137 -0.569 ----- ----- ----- -0.029 RESID 47 (G): 6.540 ----- ----- ----- ----- 0.268 RESID 48 (K): 0.475 -0.158 ----- ----- ----- -0.009 RESID 49 (P): ----- 0.227 ----- ----- ----- ----- RESID 50 (C): -3.754 0.111 ----- ----- ----- -0.184 RESID 51 (T): -2.431 -0.136 ----- ----- ----- -0.626 RESID 52 (V): -8.794 0.257 ----- ----- ----- -1.022 RESID 53 (G): 2.476 ----- ----- ----- ----- -1.029 RESID 54 (F): 8.337 0.156 ----- ----- ----- 1.308 RESID 55 (C): 0.114 -0.548 ----- ----- ----- 0.543 RESID 56 (D): 1.586 -0.314 ----- ----- ----- 0.340 RESID 57 (M): -6.375 -0.231 ----- ----- ----- -0.273 RESID 58 (N): 2.240 0.049 ----- ----- ----- 0.599 RESID 59 (G): -0.257 ----- ----- ----- ----- -0.704 RESID 60 (K): 5.093 -0.387 ----- ----- ----- 0.923 RESID 61 (C): 3.800 -0.958 ----- ----- ----- 0.237 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 55 Average Difference: -0.218 +/- 3.269 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 64 Average Difference: 0.076 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 3 Average Difference: -0.476 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 0.842 ppm Count: 3 Average Difference: 0.814 +/- 0.262 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 56 Average Difference: -0.008 +/- 0.582 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 115.956 0.810 RESID 2 (C): HA 3.571 3.571 4.687 -1.116 RESID 2 (C): H 8.485 8.485 8.482 0.003 RESID 3 (E): N 124.348 124.348 125.009 -0.661 RESID 3 (E): HA 3.963 3.963 4.142 -0.179 RESID 3 (E): H 9.345 9.345 8.634 0.711 RESID 4 (R): N 119.167 119.167 119.493 -0.326 RESID 4 (R): HA 3.959 3.959 4.184 -0.225 RESID 4 (R): H 8.390 8.390 8.419 -0.029 RESID 5 (E): N 114.022 114.022 118.685 -4.663 RESID 5 (E): HA 4.231 4.231 4.162 0.069 RESID 5 (E): H 8.309 8.309 8.312 -0.003 RESID 6 (Q): N 113.489 113.489 115.360 -1.871 RESID 6 (Q): HA 4.545 4.545 4.603 -0.058 RESID 6 (Q): H 7.210 7.210 8.009 -0.799 RESID 7 (Q): N 114.953 114.953 114.848 0.105 RESID 7 (Q): HA 4.090 4.090 4.151 -0.061 RESID 7 (Q): H 7.454 7.454 7.872 -0.418 RESID 8 (L): N 118.695 118.695 118.501 0.194 RESID 8 (L): HA 4.713 4.713 4.399 0.314 RESID 8 (L): H 7.414 7.414 7.628 -0.214 RESID 9 (E): HA 4.308 4.308 4.359 -0.051 RESID 9 (E): CA 55.627 55.627 54.777 0.850 RESID 9 (E): CB 31.778 31.778 32.103 -0.325 RESID 9 (E): H 8.250 8.250 8.480 -0.230 RESID 10 (S): N 120.943 120.943 117.976 2.967 RESID 10 (S): HA 5.063 5.063 4.878 0.185 RESID 10 (S): H 8.886 8.886 8.400 0.486 RESID 11 (C): N 118.295 118.295 117.090 1.205 RESID 11 (C): HA 4.843 4.843 5.130 -0.287 RESID 11 (C): H 8.094 8.094 8.715 -0.621 RESID 12 (A): N 123.087 123.087 121.146 1.941 RESID 12 (A): HA 4.794 4.794 4.629 0.165 RESID 12 (A): H 8.419 8.419 8.246 0.173 RESID 13 (C): N 123.511 123.511 123.146 0.365 RESID 13 (C): HA 4.203 4.203 4.417 -0.214 RESID 13 (C): H 9.174 9.174 8.464 0.710 RESID 14 (N): N 118.292 118.292 119.902 -1.610 RESID 14 (N): HA 4.513 4.513 4.432 0.081 RESID 14 (N): H 8.290 8.290 8.590 -0.300 RESID 15 (E): N 119.065 119.065 118.090 0.975 RESID 15 (E): HA 4.472 4.472 4.297 0.175 RESID 15 (E): H 8.197 8.197 7.859 0.338 RESID 16 (T): HA 3.823 3.823 4.024 -0.201 RESID 16 (T): CA 67.200 67.200 67.236 -0.036 RESID 16 (T): CB 68.382 68.382 68.877 -0.495 RESID 17 (D): HA 4.482 4.482 4.504 -0.022 RESID 17 (D): CA 56.483 56.483 56.878 -0.395 RESID 17 (D): CB 40.004 40.004 41.129 -1.125 RESID 18 (N): N 114.925 114.925 116.858 -1.933 RESID 18 (N): HA 4.974 4.974 4.653 0.321 RESID 18 (N): H 7.606 7.606 8.966 -1.360 RESID 19 (S): N 115.866 115.866 116.965 -1.099 RESID 19 (S): HA 4.209 4.209 4.522 -0.313 RESID 19 (S): H 7.702 7.702 7.888 -0.186 RESID 20 (C): N 118.266 118.266 120.699 -2.433 RESID 20 (C): HA 4.978 4.978 4.631 0.347 RESID 20 (C): H 8.811 8.811 7.625 1.186 RESID 21 (K): N 120.561 120.561 119.990 0.571 RESID 21 (K): HA 5.112 5.112 4.908 0.204 RESID 21 (K): H 7.715 7.715 7.369 0.346 RESID 22 (V): N 119.640 119.640 124.443 -4.803 RESID 22 (V): HA 3.755 3.755 4.046 -0.291 RESID 22 (V): H 8.422 8.422 8.172 0.250 RESID 23 (C): N 129.569 129.569 125.811 3.758 RESID 23 (C): HA 5.401 5.401 5.048 0.353 RESID 23 (C): H 9.030 9.030 8.416 0.614 RESID 24 (C): N 116.307 116.307 119.731 -3.424 RESID 24 (C): HA 5.390 5.390 5.402 -0.012 RESID 24 (C): H 8.746 8.746 9.284 -0.538 RESID 25 (R): N 125.239 125.239 122.239 3.000 RESID 25 (R): HA 4.933 4.933 5.489 -0.556 RESID 25 (R): H 9.219 9.219 8.932 0.287 RESID 26 (D): N 125.707 125.707 125.447 0.260 RESID 26 (D): HA 4.691 4.691 4.862 -0.171 RESID 26 (D): H 8.825 8.825 8.363 0.462 RESID 27 (L): N 117.682 117.682 113.966 3.716 RESID 27 (L): HA 4.163 4.163 4.242 -0.079 RESID 27 (L): H 8.238 8.238 8.340 -0.102 RESID 28 (S): N 115.328 115.328 113.836 1.492 RESID 28 (S): HA 4.550 4.550 4.481 0.069 RESID 28 (S): H 8.413 8.413 8.655 -0.242 RESID 29 (G): N 110.481 110.481 108.905 1.576 RESID 29 (G): H 8.296 8.296 7.608 0.688 RESID 30 (R): N 123.895 123.895 118.513 5.382 RESID 30 (R): HA 4.268 4.268 4.590 -0.322 RESID 30 (R): H 8.180 8.180 8.917 -0.737 RESID 31 (C): N 124.749 124.749 120.827 3.922 RESID 31 (C): HA 4.838 4.838 5.294 -0.456 RESID 31 (C): H 9.030 9.030 8.639 0.391 RESID 32 (V): N 125.179 125.179 127.569 -2.390 RESID 32 (V): HA 5.056 5.056 4.715 0.341 RESID 32 (V): H 8.634 8.634 9.202 -0.568 RESID 33 (P): HA 5.105 5.105 4.516 0.589 RESID 34 (Y): N 125.935 125.935 127.904 -1.969 RESID 34 (Y): HA 4.419 4.419 4.325 0.094 RESID 34 (Y): H 8.900 8.900 9.226 -0.326 RESID 35 (V): N 128.155 128.155 126.004 2.151 RESID 35 (V): HA 4.179 4.179 4.781 -0.602 RESID 35 (V): H 7.347 7.347 8.034 -0.687 RESID 36 (D): N 125.146 125.146 123.844 1.302 RESID 36 (D): HA 4.355 4.355 5.062 -0.707 RESID 36 (D): H 8.367 8.367 8.001 0.366 RESID 37 (A): N 119.166 119.166 121.303 -2.137 RESID 37 (A): HA 4.127 4.127 4.181 -0.054 RESID 37 (A): H 8.215 8.215 8.726 -0.511 RESID 38 (E): N 117.714 117.714 116.022 1.692 RESID 38 (E): HA 4.377 4.377 4.261 0.116 RESID 38 (E): H 8.253 8.253 8.150 0.103 RESID 39 (Q): N 112.433 112.433 115.263 -2.830 RESID 39 (Q): HA 3.574 3.574 3.970 -0.396 RESID 39 (Q): H 8.145 8.145 8.100 0.045 RESID 40 (K): N 120.092 120.092 118.531 1.561 RESID 40 (K): HA 4.502 4.502 4.451 0.051 RESID 40 (K): H 8.436 8.436 8.456 -0.020 RESID 41 (N): N 115.767 115.767 119.561 -3.794 RESID 41 (N): HA 4.925 4.925 4.546 0.379 RESID 41 (N): H 8.151 8.151 8.397 -0.246 RESID 42 (L): N 121.155 121.155 115.062 6.093 RESID 42 (L): HA 4.320 4.320 4.787 -0.467 RESID 42 (L): H 9.130 9.130 8.285 0.845 RESID 43 (F): N 120.509 120.509 119.740 0.769 RESID 43 (F): HA 5.465 5.465 5.218 0.247 RESID 43 (F): H 8.406 8.406 8.209 0.197 RESID 44 (L): N 120.978 120.978 126.786 -5.808 RESID 44 (L): HA 4.278 4.278 4.276 0.002 RESID 44 (L): H 8.427 8.427 8.909 -0.482 RESID 45 (R): N 120.074 120.074 119.324 0.750 RESID 45 (R): HA 4.044 4.044 4.047 -0.003 RESID 45 (R): H 8.291 8.291 8.161 0.130 RESID 46 (K): N 121.707 121.707 118.859 2.848 RESID 46 (K): HA 3.808 3.808 4.550 -0.742 RESID 46 (K): H 8.110 8.110 8.095 0.015 RESID 47 (G): N 114.992 114.992 110.002 4.990 RESID 47 (G): H 9.514 9.514 9.338 0.176 RESID 48 (K): N 122.565 122.565 121.024 1.541 RESID 48 (K): HA 4.584 4.584 4.900 -0.316 RESID 48 (K): H 7.855 7.855 7.424 0.431 RESID 49 (P): HA 4.509 4.509 4.481 0.028 RESID 50 (C): N 118.602 118.602 124.600 -5.998 RESID 50 (C): HA 4.939 4.939 4.695 0.244 RESID 50 (C): H 8.274 8.274 8.845 -0.571 RESID 51 (T): N 112.483 112.483 116.193 -3.710 RESID 51 (T): HA 3.798 3.798 4.065 -0.267 RESID 51 (T): H 7.498 7.498 8.604 -1.106 RESID 52 (V): N 108.404 108.404 115.531 -7.127 RESID 52 (V): HA 4.603 4.603 4.346 0.257 RESID 52 (V): H 6.672 6.672 7.806 -1.134 RESID 53 (G): N 109.222 109.222 108.025 1.197 RESID 53 (G): H 6.481 6.481 7.310 -0.829 RESID 54 (F): N 127.065 127.065 119.044 8.021 RESID 54 (F): HA 5.128 5.128 5.695 -0.567 RESID 54 (F): H 9.314 9.314 9.451 -0.137 RESID 55 (C): N 121.901 121.901 120.112 1.789 RESID 55 (C): HA 5.121 5.121 5.372 -0.251 RESID 55 (C): H 9.375 9.375 8.885 0.490 RESID 56 (D): N 127.032 127.032 124.916 2.116 RESID 56 (D): HA 4.785 4.785 5.190 -0.405 RESID 56 (D): H 9.135 9.135 8.982 0.153 RESID 57 (M): N 113.781 113.781 118.809 -5.028 RESID 57 (M): HA 4.405 4.405 4.154 0.251 RESID 57 (M): H 8.246 8.246 8.569 -0.323 RESID 58 (N): N 118.453 118.453 116.413 2.040 RESID 58 (N): HA 4.651 4.651 4.481 0.170 RESID 58 (N): H 8.678 8.678 7.928 0.750 RESID 59 (G): N 107.488 107.488 106.597 0.891 RESID 59 (G): H 7.820 7.820 8.045 -0.225 RESID 60 (K): N 123.743 123.743 117.458 6.285 RESID 60 (K): HA 4.414 4.414 4.797 -0.383 RESID 60 (K): H 8.471 8.471 7.426 1.045 RESID 61 (C): N 124.711 124.711 120.634 4.077 RESID 61 (C): HA 4.599 4.599 5.663 -1.064 RESID 61 (C): H 8.613 8.613 8.817 -0.204 N HA C CA CB H RESID 3 (E): -0.661 -0.179 ----- ----- ----- 0.711 RESID 4 (R): -0.326 -0.225 ----- ----- ----- -0.029 RESID 5 (E): -4.663 0.069 ----- ----- ----- -0.003 RESID 6 (Q): -1.871 -0.058 ----- ----- ----- -0.799 RESID 7 (Q): 0.105 -0.061 ----- ----- ----- -0.418 RESID 8 (L): 0.194 0.314 ----- ----- ----- -0.214 RESID 9 (E): ----- -0.051 ----- 0.850 -0.325 -0.230 RESID 10 (S): 2.967 0.185 ----- ----- ----- 0.486 RESID 11 (C): 1.205 -0.287 ----- ----- ----- -0.621 RESID 12 (A): 1.941 0.165 ----- ----- ----- 0.173 RESID 13 (C): 0.365 -0.214 ----- ----- ----- 0.710 RESID 14 (N): -1.610 0.081 ----- ----- ----- -0.300 RESID 15 (E): 0.975 0.175 ----- ----- ----- 0.338 RESID 16 (T): ----- -0.201 ----- -0.036 -0.495 ----- RESID 17 (D): ----- -0.022 ----- -0.395 -1.125 ----- RESID 18 (N): -1.933 0.321 ----- ----- ----- -1.360 RESID 19 (S): -1.099 -0.313 ----- ----- ----- -0.186 RESID 20 (C): -2.433 0.347 ----- ----- ----- 1.186 RESID 21 (K): 0.571 0.204 ----- ----- ----- 0.346 RESID 22 (V): -4.803 -0.291 ----- ----- ----- 0.250 RESID 23 (C): 3.758 0.353 ----- ----- ----- 0.614 RESID 24 (C): -3.424 -0.012 ----- ----- ----- -0.538 RESID 25 (R): 3.000 -0.556 ----- ----- ----- 0.287 RESID 26 (D): 0.260 -0.171 ----- ----- ----- 0.462 RESID 27 (L): 3.716 -0.079 ----- ----- ----- -0.102 RESID 28 (S): 1.492 0.069 ----- ----- ----- -0.242 RESID 29 (G): 1.576 ----- ----- ----- ----- 0.688 RESID 30 (R): 5.382 -0.322 ----- ----- ----- -0.737 RESID 31 (C): 3.922 -0.456 ----- ----- ----- 0.391 RESID 32 (V): -2.390 0.341 ----- ----- ----- -0.568 RESID 33 (P): ----- 0.589 ----- ----- ----- ----- RESID 34 (Y): -1.969 0.094 ----- ----- ----- -0.326 RESID 35 (V): 2.151 -0.602 ----- ----- ----- -0.687 RESID 36 (D): 1.302 -0.707 ----- ----- ----- 0.366 RESID 37 (A): -2.137 -0.054 ----- ----- ----- -0.511 RESID 38 (E): 1.692 0.116 ----- ----- ----- 0.103 RESID 39 (Q): -2.830 -0.396 ----- ----- ----- 0.045 RESID 40 (K): 1.561 0.051 ----- ----- ----- -0.020 RESID 41 (N): -3.794 0.379 ----- ----- ----- -0.246 RESID 42 (L): 6.093 -0.467 ----- ----- ----- 0.845 RESID 43 (F): 0.769 0.247 ----- ----- ----- 0.197 RESID 44 (L): -5.808 0.002 ----- ----- ----- -0.482 RESID 45 (R): 0.750 -0.003 ----- ----- ----- 0.130 RESID 46 (K): 2.848 -0.742 ----- ----- ----- 0.015 RESID 47 (G): 4.990 ----- ----- ----- ----- 0.176 RESID 48 (K): 1.541 -0.316 ----- ----- ----- 0.431 RESID 49 (P): ----- 0.028 ----- ----- ----- ----- RESID 50 (C): -5.998 0.244 ----- ----- ----- -0.571 RESID 51 (T): -3.710 -0.267 ----- ----- ----- -1.106 RESID 52 (V): -7.127 0.257 ----- ----- ----- -1.134 RESID 53 (G): 1.197 ----- ----- ----- ----- -0.829 RESID 54 (F): 8.021 -0.567 ----- ----- ----- -0.137 RESID 55 (C): 1.789 -0.251 ----- ----- ----- 0.490 RESID 56 (D): 2.116 -0.405 ----- ----- ----- 0.153 RESID 57 (M): -5.028 0.251 ----- ----- ----- -0.323 RESID 58 (N): 2.040 0.170 ----- ----- ----- 0.750 RESID 59 (G): 0.891 ----- ----- ----- ----- -0.225 RESID 60 (K): 6.285 -0.383 ----- ----- ----- 1.045 RESID 61 (C): 4.077 -1.064 ----- ----- ----- -0.204 DATA CS_STAT_INFO N RMS: 3.281 ppm Count: 55 Average Difference: -0.341 +/- 3.294 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 64 Average Difference: 0.070 +/- 0.380 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: 0.541 ppm Count: 3 Average Difference: -0.140 +/- 0.641 ppm DATA CS_STAT_INFO CB RMS: 0.734 ppm Count: 3 Average Difference: 0.648 +/- 0.421 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 56 Average Difference: 0.031 +/- 0.550 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 121.202 -4.436 RESID 2 (C): HA 3.571 3.571 4.097 -0.526 RESID 2 (C): H 8.485 8.485 9.153 -0.668 RESID 3 (E): N 124.348 124.348 120.816 3.532 RESID 3 (E): HA 3.963 3.963 4.122 -0.160 RESID 3 (E): H 9.345 9.345 8.581 0.764 RESID 4 (R): N 119.167 119.167 119.588 -0.421 RESID 4 (R): HA 3.959 3.959 4.192 -0.233 RESID 4 (R): H 8.390 8.390 8.093 0.297 RESID 5 (E): N 114.022 114.022 118.369 -4.347 RESID 5 (E): HA 4.231 4.231 4.297 -0.066 RESID 5 (E): H 8.309 8.309 8.139 0.170 RESID 6 (Q): N 113.489 113.489 115.759 -2.270 RESID 6 (Q): HA 4.545 4.545 4.591 -0.046 RESID 6 (Q): H 7.210 7.210 7.956 -0.746 RESID 7 (Q): N 114.953 114.953 114.848 0.105 RESID 7 (Q): HA 4.090 4.090 4.213 -0.123 RESID 7 (Q): H 7.454 7.454 8.060 -0.606 RESID 8 (L): N 118.695 118.695 119.582 -0.887 RESID 8 (L): HA 4.713 4.713 4.452 0.261 RESID 8 (L): H 7.414 7.414 7.940 -0.526 RESID 9 (E): HA 4.308 4.308 4.296 0.012 RESID 9 (E): CA 55.627 55.627 56.009 -0.382 RESID 9 (E): CB 31.778 31.778 31.462 0.316 RESID 9 (E): H 8.250 8.250 8.667 -0.417 RESID 10 (S): N 120.943 120.943 118.962 1.981 RESID 10 (S): HA 5.063 5.063 4.880 0.183 RESID 10 (S): H 8.886 8.886 8.380 0.506 RESID 11 (C): N 118.295 118.295 117.571 0.724 RESID 11 (C): HA 4.843 4.843 4.986 -0.143 RESID 11 (C): H 8.094 8.094 8.521 -0.427 RESID 12 (A): N 123.087 123.087 121.149 1.938 RESID 12 (A): HA 4.794 4.794 4.550 0.244 RESID 12 (A): H 8.419 8.419 8.176 0.243 RESID 13 (C): N 123.511 123.511 123.889 -0.378 RESID 13 (C): HA 4.203 4.203 4.342 -0.139 RESID 13 (C): H 9.174 9.174 8.251 0.923 RESID 14 (N): N 118.292 118.292 121.611 -3.319 RESID 14 (N): HA 4.513 4.513 4.362 0.151 RESID 14 (N): H 8.290 8.290 8.514 -0.224 RESID 15 (E): N 119.065 119.065 117.605 1.460 RESID 15 (E): HA 4.472 4.472 4.292 0.180 RESID 15 (E): H 8.197 8.197 8.158 0.039 RESID 16 (T): HA 3.823 3.823 3.973 -0.150 RESID 16 (T): CA 67.200 67.200 66.793 0.407 RESID 16 (T): CB 68.382 68.382 68.835 -0.453 RESID 17 (D): HA 4.482 4.482 4.834 -0.352 RESID 17 (D): CA 56.483 56.483 56.953 -0.470 RESID 17 (D): CB 40.004 40.004 40.802 -0.798 RESID 18 (N): N 114.925 114.925 117.819 -2.894 RESID 18 (N): HA 4.974 4.974 4.595 0.379 RESID 18 (N): H 7.606 7.606 8.760 -1.154 RESID 19 (S): N 115.866 115.866 115.099 0.767 RESID 19 (S): HA 4.209 4.209 4.403 -0.194 RESID 19 (S): H 7.702 7.702 7.709 -0.007 RESID 20 (C): N 118.266 118.266 120.569 -2.303 RESID 20 (C): HA 4.978 4.978 4.658 0.320 RESID 20 (C): H 8.811 8.811 7.287 1.524 RESID 21 (K): N 120.561 120.561 119.153 1.408 RESID 21 (K): HA 5.112 5.112 4.740 0.372 RESID 21 (K): H 7.715 7.715 7.556 0.159 RESID 22 (V): N 119.640 119.640 123.091 -3.451 RESID 22 (V): HA 3.755 3.755 4.102 -0.347 RESID 22 (V): H 8.422 8.422 8.337 0.085 RESID 23 (C): N 129.569 129.569 126.015 3.554 RESID 23 (C): HA 5.401 5.401 5.245 0.156 RESID 23 (C): H 9.030 9.030 8.239 0.791 RESID 24 (C): N 116.307 116.307 118.877 -2.570 RESID 24 (C): HA 5.390 5.390 5.296 0.094 RESID 24 (C): H 8.746 8.746 9.265 -0.519 RESID 25 (R): N 125.239 125.239 122.390 2.849 RESID 25 (R): HA 4.933 4.933 5.609 -0.676 RESID 25 (R): H 9.219 9.219 8.959 0.261 RESID 26 (D): N 125.707 125.707 124.800 0.907 RESID 26 (D): HA 4.691 4.691 4.815 -0.124 RESID 26 (D): H 8.825 8.825 8.232 0.593 RESID 27 (L): N 117.682 117.682 117.846 -0.164 RESID 27 (L): HA 4.163 4.163 4.113 0.050 RESID 27 (L): H 8.238 8.238 8.364 -0.126 RESID 28 (S): N 115.328 115.328 111.577 3.751 RESID 28 (S): HA 4.550 4.550 4.418 0.132 RESID 28 (S): H 8.413 8.413 8.302 0.111 RESID 29 (G): N 110.481 110.481 110.628 -0.147 RESID 29 (G): H 8.296 8.296 7.621 0.675 RESID 30 (R): N 123.895 123.895 118.568 5.327 RESID 30 (R): HA 4.268 4.268 4.670 -0.402 RESID 30 (R): H 8.180 8.180 9.052 -0.872 RESID 31 (C): N 124.749 124.749 120.738 4.011 RESID 31 (C): HA 4.838 4.838 5.411 -0.573 RESID 31 (C): H 9.030 9.030 8.498 0.532 RESID 32 (V): N 125.179 125.179 123.193 1.986 RESID 32 (V): HA 5.056 5.056 4.761 0.295 RESID 32 (V): H 8.634 8.634 9.307 -0.673 RESID 33 (P): HA 5.105 5.105 4.505 0.600 RESID 34 (Y): N 125.935 125.935 127.268 -1.333 RESID 34 (Y): HA 4.419 4.419 4.298 0.120 RESID 34 (Y): H 8.900 8.900 9.207 -0.307 RESID 35 (V): N 128.155 128.155 123.634 4.521 RESID 35 (V): HA 4.179 4.179 4.618 -0.439 RESID 35 (V): H 7.347 7.347 7.674 -0.327 RESID 36 (D): N 125.146 125.146 121.530 3.616 RESID 36 (D): HA 4.355 4.355 4.971 -0.616 RESID 36 (D): H 8.367 8.367 7.588 0.779 RESID 37 (A): N 119.166 119.166 121.608 -2.442 RESID 37 (A): HA 4.127 4.127 4.174 -0.047 RESID 37 (A): H 8.215 8.215 8.542 -0.327 RESID 38 (E): N 117.714 117.714 116.184 1.530 RESID 38 (E): HA 4.377 4.377 4.287 0.090 RESID 38 (E): H 8.253 8.253 8.314 -0.061 RESID 39 (Q): N 112.433 112.433 115.087 -2.654 RESID 39 (Q): HA 3.574 3.574 3.942 -0.368 RESID 39 (Q): H 8.145 8.145 7.996 0.149 RESID 40 (K): N 120.092 120.092 118.764 1.328 RESID 40 (K): HA 4.502 4.502 4.349 0.153 RESID 40 (K): H 8.436 8.436 7.832 0.604 RESID 41 (N): N 115.767 115.767 119.370 -3.603 RESID 41 (N): HA 4.925 4.925 5.413 -0.488 RESID 41 (N): H 8.151 8.151 8.485 -0.334 RESID 42 (L): N 121.155 121.155 120.707 0.448 RESID 42 (L): HA 4.320 4.320 4.653 -0.333 RESID 42 (L): H 9.130 9.130 8.825 0.305 RESID 43 (F): N 120.509 120.509 124.172 -3.663 RESID 43 (F): HA 5.465 5.465 4.737 0.728 RESID 43 (F): H 8.406 8.406 8.676 -0.270 RESID 44 (L): N 120.978 120.978 127.725 -6.747 RESID 44 (L): HA 4.278 4.278 4.275 0.003 RESID 44 (L): H 8.427 8.427 8.445 -0.018 RESID 45 (R): N 120.074 120.074 120.847 -0.773 RESID 45 (R): HA 4.044 4.044 4.504 -0.460 RESID 45 (R): H 8.291 8.291 8.508 -0.217 RESID 46 (K): N 121.707 121.707 119.264 2.443 RESID 46 (K): HA 3.808 3.808 4.450 -0.642 RESID 46 (K): H 8.110 8.110 8.386 -0.276 RESID 47 (G): N 114.992 114.992 110.315 4.677 RESID 47 (G): H 9.514 9.514 9.107 0.407 RESID 48 (K): N 122.565 122.565 119.059 3.506 RESID 48 (K): HA 4.584 4.584 5.009 -0.425 RESID 48 (K): H 7.855 7.855 7.633 0.222 RESID 49 (P): HA 4.509 4.509 4.587 -0.078 RESID 50 (C): N 118.602 118.602 122.667 -4.065 RESID 50 (C): HA 4.939 4.939 4.754 0.185 RESID 50 (C): H 8.274 8.274 8.659 -0.385 RESID 51 (T): N 112.483 112.483 115.302 -2.819 RESID 51 (T): HA 3.798 3.798 4.043 -0.245 RESID 51 (T): H 7.498 7.498 8.416 -0.918 RESID 52 (V): N 108.404 108.404 116.336 -7.932 RESID 52 (V): HA 4.603 4.603 4.129 0.474 RESID 52 (V): H 6.672 6.672 8.000 -1.328 RESID 53 (G): N 109.222 109.222 108.003 1.219 RESID 53 (G): H 6.481 6.481 7.249 -0.768 RESID 54 (F): N 127.065 127.065 119.989 7.076 RESID 54 (F): HA 5.128 5.128 5.550 -0.422 RESID 54 (F): H 9.314 9.314 8.811 0.503 RESID 55 (C): N 121.901 121.901 122.202 -0.301 RESID 55 (C): HA 5.121 5.121 5.055 0.066 RESID 55 (C): H 9.375 9.375 9.405 -0.030 RESID 56 (D): N 127.032 127.032 126.007 1.025 RESID 56 (D): HA 4.785 4.785 5.188 -0.403 RESID 56 (D): H 9.135 9.135 9.168 -0.033 RESID 57 (M): N 113.781 113.781 120.746 -6.965 RESID 57 (M): HA 4.405 4.405 4.615 -0.210 RESID 57 (M): H 8.246 8.246 8.525 -0.279 RESID 58 (N): N 118.453 118.453 117.363 1.090 RESID 58 (N): HA 4.651 4.651 4.536 0.115 RESID 58 (N): H 8.678 8.678 8.965 -0.287 RESID 59 (G): N 107.488 107.488 107.629 -0.141 RESID 59 (G): H 7.820 7.820 8.691 -0.871 RESID 60 (K): N 123.743 123.743 120.116 3.627 RESID 60 (K): HA 4.414 4.414 4.596 -0.182 RESID 60 (K): H 8.471 8.471 7.868 0.603 RESID 61 (C): N 124.711 124.711 118.340 6.371 RESID 61 (C): HA 4.599 4.599 5.523 -0.924 RESID 61 (C): H 8.613 8.613 8.542 0.071 N HA C CA CB H RESID 3 (E): 3.532 -0.160 ----- ----- ----- 0.764 RESID 4 (R): -0.421 -0.233 ----- ----- ----- 0.297 RESID 5 (E): -4.347 -0.066 ----- ----- ----- 0.170 RESID 6 (Q): -2.270 -0.046 ----- ----- ----- -0.746 RESID 7 (Q): 0.105 -0.123 ----- ----- ----- -0.606 RESID 8 (L): -0.887 0.261 ----- ----- ----- -0.526 RESID 9 (E): ----- 0.012 ----- -0.382 0.316 -0.417 RESID 10 (S): 1.981 0.183 ----- ----- ----- 0.506 RESID 11 (C): 0.724 -0.143 ----- ----- ----- -0.427 RESID 12 (A): 1.938 0.244 ----- ----- ----- 0.243 RESID 13 (C): -0.378 -0.139 ----- ----- ----- 0.923 RESID 14 (N): -3.319 0.151 ----- ----- ----- -0.224 RESID 15 (E): 1.460 0.180 ----- ----- ----- 0.039 RESID 16 (T): ----- -0.150 ----- 0.407 -0.453 ----- RESID 17 (D): ----- -0.352 ----- -0.470 -0.798 ----- RESID 18 (N): -2.894 0.379 ----- ----- ----- -1.154 RESID 19 (S): 0.767 -0.194 ----- ----- ----- -0.007 RESID 20 (C): -2.303 0.320 ----- ----- ----- 1.524 RESID 21 (K): 1.408 0.372 ----- ----- ----- 0.159 RESID 22 (V): -3.451 -0.347 ----- ----- ----- 0.085 RESID 23 (C): 3.554 0.156 ----- ----- ----- 0.791 RESID 24 (C): -2.570 0.094 ----- ----- ----- -0.519 RESID 25 (R): 2.849 -0.676 ----- ----- ----- 0.261 RESID 26 (D): 0.907 -0.124 ----- ----- ----- 0.593 RESID 27 (L): -0.164 0.050 ----- ----- ----- -0.126 RESID 28 (S): 3.751 0.132 ----- ----- ----- 0.111 RESID 29 (G): -0.147 ----- ----- ----- ----- 0.675 RESID 30 (R): 5.327 -0.402 ----- ----- ----- -0.872 RESID 31 (C): 4.011 -0.573 ----- ----- ----- 0.532 RESID 32 (V): 1.986 0.295 ----- ----- ----- -0.673 RESID 33 (P): ----- 0.600 ----- ----- ----- ----- RESID 34 (Y): -1.333 0.120 ----- ----- ----- -0.307 RESID 35 (V): 4.521 -0.439 ----- ----- ----- -0.327 RESID 36 (D): 3.616 -0.616 ----- ----- ----- 0.779 RESID 37 (A): -2.442 -0.047 ----- ----- ----- -0.327 RESID 38 (E): 1.530 0.090 ----- ----- ----- -0.061 RESID 39 (Q): -2.654 -0.368 ----- ----- ----- 0.149 RESID 40 (K): 1.328 0.153 ----- ----- ----- 0.604 RESID 41 (N): -3.603 -0.488 ----- ----- ----- -0.334 RESID 42 (L): 0.448 -0.333 ----- ----- ----- 0.305 RESID 43 (F): -3.663 0.728 ----- ----- ----- -0.270 RESID 44 (L): -6.747 0.003 ----- ----- ----- -0.018 RESID 45 (R): -0.773 -0.460 ----- ----- ----- -0.217 RESID 46 (K): 2.443 -0.642 ----- ----- ----- -0.276 RESID 47 (G): 4.677 ----- ----- ----- ----- 0.407 RESID 48 (K): 3.506 -0.425 ----- ----- ----- 0.222 RESID 49 (P): ----- -0.078 ----- ----- ----- ----- RESID 50 (C): -4.065 0.185 ----- ----- ----- -0.385 RESID 51 (T): -2.819 -0.245 ----- ----- ----- -0.918 RESID 52 (V): -7.932 0.474 ----- ----- ----- -1.328 RESID 53 (G): 1.219 ----- ----- ----- ----- -0.768 RESID 54 (F): 7.076 -0.422 ----- ----- ----- 0.503 RESID 55 (C): -0.301 0.066 ----- ----- ----- -0.030 RESID 56 (D): 1.025 -0.403 ----- ----- ----- -0.033 RESID 57 (M): -6.965 -0.210 ----- ----- ----- -0.279 RESID 58 (N): 1.090 0.115 ----- ----- ----- -0.287 RESID 59 (G): -0.141 ----- ----- ----- ----- -0.871 RESID 60 (K): 3.627 -0.182 ----- ----- ----- 0.603 RESID 61 (C): 6.371 -0.924 ----- ----- ----- 0.071 DATA CS_STAT_INFO N RMS: 3.320 ppm Count: 55 Average Difference: -0.105 +/- 3.349 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 64 Average Difference: 0.077 +/- 0.371 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: 0.421 ppm Count: 3 Average Difference: 0.148 +/- 0.483 ppm DATA CS_STAT_INFO CB RMS: 0.560 ppm Count: 3 Average Difference: 0.312 +/- 0.570 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 56 Average Difference: 0.048 +/- 0.565 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 120.331 -3.565 RESID 2 (C): HA 3.571 3.571 4.405 -0.834 RESID 2 (C): H 8.485 8.485 7.547 0.938 RESID 3 (E): N 124.348 124.348 122.200 2.148 RESID 3 (E): HA 3.963 3.963 4.313 -0.350 RESID 3 (E): H 9.345 9.345 8.567 0.778 RESID 4 (R): N 119.167 119.167 118.853 0.314 RESID 4 (R): HA 3.959 3.959 4.266 -0.307 RESID 4 (R): H 8.390 8.390 8.268 0.122 RESID 5 (E): N 114.022 114.022 119.245 -5.223 RESID 5 (E): HA 4.231 4.231 4.124 0.107 RESID 5 (E): H 8.309 8.309 8.355 -0.046 RESID 6 (Q): N 113.489 113.489 117.211 -3.722 RESID 6 (Q): HA 4.545 4.545 4.454 0.091 RESID 6 (Q): H 7.210 7.210 7.805 -0.595 RESID 7 (Q): N 114.953 114.953 113.075 1.878 RESID 7 (Q): HA 4.090 4.090 4.081 0.009 RESID 7 (Q): H 7.454 7.454 7.905 -0.451 RESID 8 (L): N 118.695 118.695 119.176 -0.481 RESID 8 (L): HA 4.713 4.713 4.479 0.234 RESID 8 (L): H 7.414 7.414 7.307 0.107 RESID 9 (E): HA 4.308 4.308 4.222 0.086 RESID 9 (E): CA 55.627 55.627 55.919 -0.292 RESID 9 (E): CB 31.778 31.778 31.547 0.231 RESID 9 (E): H 8.250 8.250 8.735 -0.485 RESID 10 (S): N 120.943 120.943 117.705 3.238 RESID 10 (S): HA 5.063 5.063 4.715 0.348 RESID 10 (S): H 8.886 8.886 8.267 0.619 RESID 11 (C): N 118.295 118.295 120.805 -2.510 RESID 11 (C): HA 4.843 4.843 4.764 0.079 RESID 11 (C): H 8.094 8.094 8.362 -0.268 RESID 12 (A): N 123.087 123.087 122.501 0.586 RESID 12 (A): HA 4.794 4.794 4.721 0.073 RESID 12 (A): H 8.419 8.419 8.326 0.093 RESID 13 (C): N 123.511 123.511 123.150 0.361 RESID 13 (C): HA 4.203 4.203 4.377 -0.174 RESID 13 (C): H 9.174 9.174 8.311 0.863 RESID 14 (N): N 118.292 118.292 121.586 -3.294 RESID 14 (N): HA 4.513 4.513 4.470 0.043 RESID 14 (N): H 8.290 8.290 8.916 -0.626 RESID 15 (E): N 119.065 119.065 118.897 0.168 RESID 15 (E): HA 4.472 4.472 4.306 0.166 RESID 15 (E): H 8.197 8.197 7.869 0.328 RESID 16 (T): HA 3.823 3.823 3.915 -0.092 RESID 16 (T): CA 67.200 67.200 66.583 0.617 RESID 16 (T): CB 68.382 68.382 68.806 -0.424 RESID 17 (D): HA 4.482 4.482 4.526 -0.044 RESID 17 (D): CA 56.483 56.483 56.813 -0.330 RESID 17 (D): CB 40.004 40.004 40.811 -0.807 RESID 18 (N): N 114.925 114.925 117.822 -2.897 RESID 18 (N): HA 4.974 4.974 4.727 0.247 RESID 18 (N): H 7.606 7.606 8.007 -0.401 RESID 19 (S): N 115.866 115.866 116.581 -0.715 RESID 19 (S): HA 4.209 4.209 4.420 -0.211 RESID 19 (S): H 7.702 7.702 7.998 -0.296 RESID 20 (C): N 118.266 118.266 119.844 -1.578 RESID 20 (C): HA 4.978 4.978 4.574 0.404 RESID 20 (C): H 8.811 8.811 7.509 1.302 RESID 21 (K): N 120.561 120.561 120.077 0.484 RESID 21 (K): HA 5.112 5.112 4.857 0.255 RESID 21 (K): H 7.715 7.715 7.801 -0.086 RESID 22 (V): N 119.640 119.640 123.033 -3.393 RESID 22 (V): HA 3.755 3.755 3.959 -0.204 RESID 22 (V): H 8.422 8.422 8.146 0.276 RESID 23 (C): N 129.569 129.569 125.638 3.931 RESID 23 (C): HA 5.401 5.401 5.278 0.123 RESID 23 (C): H 9.030 9.030 8.285 0.745 RESID 24 (C): N 116.307 116.307 120.255 -3.948 RESID 24 (C): HA 5.390 5.390 5.420 -0.030 RESID 24 (C): H 8.746 8.746 9.462 -0.716 RESID 25 (R): N 125.239 125.239 121.327 3.912 RESID 25 (R): HA 4.933 4.933 5.444 -0.511 RESID 25 (R): H 9.219 9.219 8.814 0.405 RESID 26 (D): N 125.707 125.707 125.641 0.066 RESID 26 (D): HA 4.691 4.691 4.765 -0.074 RESID 26 (D): H 8.825 8.825 8.507 0.318 RESID 27 (L): N 117.682 117.682 117.865 -0.183 RESID 27 (L): HA 4.163 4.163 4.326 -0.163 RESID 27 (L): H 8.238 8.238 8.341 -0.103 RESID 28 (S): N 115.328 115.328 115.285 0.043 RESID 28 (S): HA 4.550 4.550 4.462 0.088 RESID 28 (S): H 8.413 8.413 9.044 -0.631 RESID 29 (G): N 110.481 110.481 108.599 1.882 RESID 29 (G): H 8.296 8.296 7.350 0.946 RESID 30 (R): N 123.895 123.895 118.752 5.143 RESID 30 (R): HA 4.268 4.268 4.746 -0.478 RESID 30 (R): H 8.180 8.180 9.055 -0.875 RESID 31 (C): N 124.749 124.749 119.738 5.011 RESID 31 (C): HA 4.838 4.838 5.525 -0.687 RESID 31 (C): H 9.030 9.030 8.720 0.310 RESID 32 (V): N 125.179 125.179 121.642 3.537 RESID 32 (V): HA 5.056 5.056 4.735 0.321 RESID 32 (V): H 8.634 8.634 9.079 -0.445 RESID 33 (P): HA 5.105 5.105 4.532 0.573 RESID 34 (Y): N 125.935 125.935 126.752 -0.817 RESID 34 (Y): HA 4.419 4.419 4.359 0.060 RESID 34 (Y): H 8.900 8.900 9.272 -0.372 RESID 35 (V): N 128.155 128.155 123.523 4.632 RESID 35 (V): HA 4.179 4.179 4.541 -0.362 RESID 35 (V): H 7.347 7.347 7.726 -0.379 RESID 36 (D): N 125.146 125.146 123.167 1.979 RESID 36 (D): HA 4.355 4.355 4.683 -0.328 RESID 36 (D): H 8.367 8.367 7.666 0.701 RESID 37 (A): N 119.166 119.166 121.430 -2.264 RESID 37 (A): HA 4.127 4.127 4.162 -0.035 RESID 37 (A): H 8.215 8.215 8.636 -0.421 RESID 38 (E): N 117.714 117.714 116.498 1.216 RESID 38 (E): HA 4.377 4.377 4.299 0.078 RESID 38 (E): H 8.253 8.253 8.270 -0.017 RESID 39 (Q): N 112.433 112.433 114.376 -1.943 RESID 39 (Q): HA 3.574 3.574 3.927 -0.353 RESID 39 (Q): H 8.145 8.145 8.098 0.047 RESID 40 (K): N 120.092 120.092 119.033 1.059 RESID 40 (K): HA 4.502 4.502 4.330 0.172 RESID 40 (K): H 8.436 8.436 7.523 0.913 RESID 41 (N): N 115.767 115.767 120.754 -4.987 RESID 41 (N): HA 4.925 4.925 5.492 -0.567 RESID 41 (N): H 8.151 8.151 8.454 -0.303 RESID 42 (L): N 121.155 121.155 118.993 2.162 RESID 42 (L): HA 4.320 4.320 4.528 -0.208 RESID 42 (L): H 9.130 9.130 8.456 0.674 RESID 43 (F): N 120.509 120.509 119.904 0.605 RESID 43 (F): HA 5.465 5.465 5.115 0.350 RESID 43 (F): H 8.406 8.406 8.415 -0.009 RESID 44 (L): N 120.978 120.978 123.027 -2.049 RESID 44 (L): HA 4.278 4.278 4.366 -0.088 RESID 44 (L): H 8.427 8.427 8.810 -0.383 RESID 45 (R): N 120.074 120.074 120.647 -0.573 RESID 45 (R): HA 4.044 4.044 4.351 -0.307 RESID 45 (R): H 8.291 8.291 8.384 -0.093 RESID 46 (K): N 121.707 121.707 119.279 2.428 RESID 46 (K): HA 3.808 3.808 4.292 -0.484 RESID 46 (K): H 8.110 8.110 8.338 -0.228 RESID 47 (G): N 114.992 114.992 114.829 0.163 RESID 47 (G): H 9.514 9.514 9.074 0.440 RESID 48 (K): N 122.565 122.565 120.551 2.014 RESID 48 (K): HA 4.584 4.584 4.884 -0.300 RESID 48 (K): H 7.855 7.855 7.656 0.199 RESID 49 (P): HA 4.509 4.509 4.557 -0.048 RESID 50 (C): N 118.602 118.602 124.026 -5.424 RESID 50 (C): HA 4.939 4.939 4.825 0.114 RESID 50 (C): H 8.274 8.274 8.533 -0.259 RESID 51 (T): N 112.483 112.483 115.992 -3.509 RESID 51 (T): HA 3.798 3.798 4.056 -0.258 RESID 51 (T): H 7.498 7.498 8.325 -0.827 RESID 52 (V): N 108.404 108.404 118.131 -9.727 RESID 52 (V): HA 4.603 4.603 4.024 0.579 RESID 52 (V): H 6.672 6.672 7.615 -0.943 RESID 53 (G): N 109.222 109.222 106.612 2.610 RESID 53 (G): H 6.481 6.481 7.346 -0.865 RESID 54 (F): N 127.065 127.065 119.585 7.480 RESID 54 (F): HA 5.128 5.128 5.316 -0.188 RESID 54 (F): H 9.314 9.314 8.109 1.205 RESID 55 (C): N 121.901 121.901 121.580 0.321 RESID 55 (C): HA 5.121 5.121 5.207 -0.086 RESID 55 (C): H 9.375 9.375 9.076 0.299 RESID 56 (D): N 127.032 127.032 126.547 0.485 RESID 56 (D): HA 4.785 4.785 5.031 -0.246 RESID 56 (D): H 9.135 9.135 9.027 0.108 RESID 57 (M): N 113.781 113.781 119.246 -5.465 RESID 57 (M): HA 4.405 4.405 4.430 -0.025 RESID 57 (M): H 8.246 8.246 8.535 -0.289 RESID 58 (N): N 118.453 118.453 114.032 4.421 RESID 58 (N): HA 4.651 4.651 4.412 0.239 RESID 58 (N): H 8.678 8.678 8.208 0.470 RESID 59 (G): N 107.488 107.488 107.475 0.013 RESID 59 (G): H 7.820 7.820 8.015 -0.195 RESID 60 (K): N 123.743 123.743 117.652 6.091 RESID 60 (K): HA 4.414 4.414 4.876 -0.462 RESID 60 (K): H 8.471 8.471 7.391 1.080 RESID 61 (C): N 124.711 124.711 122.313 2.398 RESID 61 (C): HA 4.599 4.599 5.608 -1.009 RESID 61 (C): H 8.613 8.613 8.964 -0.351 N HA C CA CB H RESID 3 (E): 2.148 -0.350 ----- ----- ----- 0.778 RESID 4 (R): 0.314 -0.307 ----- ----- ----- 0.122 RESID 5 (E): -5.223 0.107 ----- ----- ----- -0.046 RESID 6 (Q): -3.722 0.091 ----- ----- ----- -0.595 RESID 7 (Q): 1.878 0.009 ----- ----- ----- -0.451 RESID 8 (L): -0.481 0.234 ----- ----- ----- 0.107 RESID 9 (E): ----- 0.086 ----- -0.292 0.231 -0.485 RESID 10 (S): 3.238 0.348 ----- ----- ----- 0.619 RESID 11 (C): -2.510 0.079 ----- ----- ----- -0.268 RESID 12 (A): 0.586 0.073 ----- ----- ----- 0.093 RESID 13 (C): 0.361 -0.174 ----- ----- ----- 0.863 RESID 14 (N): -3.294 0.043 ----- ----- ----- -0.626 RESID 15 (E): 0.168 0.166 ----- ----- ----- 0.328 RESID 16 (T): ----- -0.092 ----- 0.617 -0.424 ----- RESID 17 (D): ----- -0.044 ----- -0.330 -0.807 ----- RESID 18 (N): -2.897 0.247 ----- ----- ----- -0.401 RESID 19 (S): -0.715 -0.211 ----- ----- ----- -0.296 RESID 20 (C): -1.578 0.404 ----- ----- ----- 1.302 RESID 21 (K): 0.484 0.255 ----- ----- ----- -0.086 RESID 22 (V): -3.393 -0.204 ----- ----- ----- 0.276 RESID 23 (C): 3.931 0.123 ----- ----- ----- 0.745 RESID 24 (C): -3.948 -0.030 ----- ----- ----- -0.716 RESID 25 (R): 3.912 -0.511 ----- ----- ----- 0.405 RESID 26 (D): 0.066 -0.074 ----- ----- ----- 0.318 RESID 27 (L): -0.183 -0.163 ----- ----- ----- -0.103 RESID 28 (S): 0.043 0.088 ----- ----- ----- -0.631 RESID 29 (G): 1.882 ----- ----- ----- ----- 0.946 RESID 30 (R): 5.143 -0.478 ----- ----- ----- -0.875 RESID 31 (C): 5.011 -0.687 ----- ----- ----- 0.310 RESID 32 (V): 3.537 0.321 ----- ----- ----- -0.445 RESID 33 (P): ----- 0.573 ----- ----- ----- ----- RESID 34 (Y): -0.817 0.060 ----- ----- ----- -0.372 RESID 35 (V): 4.632 -0.362 ----- ----- ----- -0.379 RESID 36 (D): 1.979 -0.328 ----- ----- ----- 0.701 RESID 37 (A): -2.264 -0.035 ----- ----- ----- -0.421 RESID 38 (E): 1.216 0.078 ----- ----- ----- -0.017 RESID 39 (Q): -1.943 -0.353 ----- ----- ----- 0.047 RESID 40 (K): 1.059 0.172 ----- ----- ----- 0.913 RESID 41 (N): -4.987 -0.567 ----- ----- ----- -0.303 RESID 42 (L): 2.162 -0.208 ----- ----- ----- 0.674 RESID 43 (F): 0.605 0.350 ----- ----- ----- -0.009 RESID 44 (L): -2.049 -0.088 ----- ----- ----- -0.383 RESID 45 (R): -0.573 -0.307 ----- ----- ----- -0.093 RESID 46 (K): 2.428 -0.484 ----- ----- ----- -0.228 RESID 47 (G): 0.163 ----- ----- ----- ----- 0.440 RESID 48 (K): 2.014 -0.300 ----- ----- ----- 0.199 RESID 49 (P): ----- -0.048 ----- ----- ----- ----- RESID 50 (C): -5.424 0.114 ----- ----- ----- -0.259 RESID 51 (T): -3.509 -0.258 ----- ----- ----- -0.827 RESID 52 (V): -9.727 0.579 ----- ----- ----- -0.943 RESID 53 (G): 2.610 ----- ----- ----- ----- -0.865 RESID 54 (F): 7.480 -0.188 ----- ----- ----- 1.205 RESID 55 (C): 0.321 -0.086 ----- ----- ----- 0.299 RESID 56 (D): 0.485 -0.246 ----- ----- ----- 0.108 RESID 57 (M): -5.465 -0.025 ----- ----- ----- -0.289 RESID 58 (N): 4.421 0.239 ----- ----- ----- 0.470 RESID 59 (G): 0.013 ----- ----- ----- ----- -0.195 RESID 60 (K): 6.091 -0.462 ----- ----- ----- 1.080 RESID 61 (C): 2.398 -1.009 ----- ----- ----- -0.351 DATA CS_STAT_INFO N RMS: 3.306 ppm Count: 55 Average Difference: -0.082 +/- 3.336 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 64 Average Difference: 0.062 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.438 ppm Count: 3 Average Difference: 0.002 +/- 0.536 ppm DATA CS_STAT_INFO CB RMS: 0.543 ppm Count: 3 Average Difference: 0.333 +/- 0.525 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 56 Average Difference: -0.042 +/- 0.572 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 119.875 -3.109 RESID 2 (C): HA 3.571 3.571 4.561 -0.990 RESID 2 (C): H 8.485 8.485 7.608 0.877 RESID 3 (E): N 124.348 124.348 122.440 1.908 RESID 3 (E): HA 3.963 3.963 4.079 -0.116 RESID 3 (E): H 9.345 9.345 8.428 0.917 RESID 4 (R): N 119.167 119.167 119.701 -0.534 RESID 4 (R): HA 3.959 3.959 4.241 -0.282 RESID 4 (R): H 8.390 8.390 8.183 0.207 RESID 5 (E): N 114.022 114.022 118.707 -4.685 RESID 5 (E): HA 4.231 4.231 4.076 0.155 RESID 5 (E): H 8.309 8.309 8.321 -0.012 RESID 6 (Q): N 113.489 113.489 114.446 -0.957 RESID 6 (Q): HA 4.545 4.545 4.421 0.124 RESID 6 (Q): H 7.210 7.210 7.846 -0.636 RESID 7 (Q): N 114.953 114.953 114.461 0.492 RESID 7 (Q): HA 4.090 4.090 4.160 -0.070 RESID 7 (Q): H 7.454 7.454 7.844 -0.390 RESID 8 (L): N 118.695 118.695 118.774 -0.079 RESID 8 (L): HA 4.713 4.713 4.414 0.299 RESID 8 (L): H 7.414 7.414 7.636 -0.222 RESID 9 (E): HA 4.308 4.308 4.281 0.027 RESID 9 (E): CA 55.627 55.627 54.867 0.760 RESID 9 (E): CB 31.778 31.778 31.973 -0.195 RESID 9 (E): H 8.250 8.250 8.524 -0.274 RESID 10 (S): N 120.943 120.943 117.746 3.197 RESID 10 (S): HA 5.063 5.063 4.832 0.231 RESID 10 (S): H 8.886 8.886 8.343 0.543 RESID 11 (C): N 118.295 118.295 115.917 2.378 RESID 11 (C): HA 4.843 4.843 4.838 0.005 RESID 11 (C): H 8.094 8.094 8.150 -0.056 RESID 12 (A): N 123.087 123.087 122.713 0.374 RESID 12 (A): HA 4.794 4.794 4.610 0.184 RESID 12 (A): H 8.419 8.419 8.241 0.178 RESID 13 (C): N 123.511 123.511 123.439 0.072 RESID 13 (C): HA 4.203 4.203 4.426 -0.223 RESID 13 (C): H 9.174 9.174 8.511 0.663 RESID 14 (N): N 118.292 118.292 120.701 -2.409 RESID 14 (N): HA 4.513 4.513 4.352 0.161 RESID 14 (N): H 8.290 8.290 8.699 -0.409 RESID 15 (E): N 119.065 119.065 118.146 0.919 RESID 15 (E): HA 4.472 4.472 4.346 0.126 RESID 15 (E): H 8.197 8.197 7.941 0.256 RESID 16 (T): HA 3.823 3.823 4.024 -0.201 RESID 16 (T): CA 67.200 67.200 66.390 0.810 RESID 16 (T): CB 68.382 68.382 68.865 -0.483 RESID 17 (D): HA 4.482 4.482 4.590 -0.108 RESID 17 (D): CA 56.483 56.483 56.219 0.264 RESID 17 (D): CB 40.004 40.004 40.541 -0.537 RESID 18 (N): N 114.925 114.925 119.230 -4.305 RESID 18 (N): HA 4.974 4.974 4.490 0.484 RESID 18 (N): H 7.606 7.606 8.953 -1.347 RESID 19 (S): N 115.866 115.866 115.618 0.248 RESID 19 (S): HA 4.209 4.209 4.404 -0.195 RESID 19 (S): H 7.702 7.702 7.634 0.068 RESID 20 (C): N 118.266 118.266 117.608 0.658 RESID 20 (C): HA 4.978 4.978 4.565 0.413 RESID 20 (C): H 8.811 8.811 7.727 1.084 RESID 21 (K): N 120.561 120.561 120.292 0.269 RESID 21 (K): HA 5.112 5.112 4.925 0.187 RESID 21 (K): H 7.715 7.715 7.288 0.427 RESID 22 (V): N 119.640 119.640 122.876 -3.236 RESID 22 (V): HA 3.755 3.755 3.788 -0.033 RESID 22 (V): H 8.422 8.422 8.644 -0.222 RESID 23 (C): N 129.569 129.569 125.773 3.796 RESID 23 (C): HA 5.401 5.401 5.188 0.213 RESID 23 (C): H 9.030 9.030 8.946 0.084 RESID 24 (C): N 116.307 116.307 120.983 -4.676 RESID 24 (C): HA 5.390 5.390 5.351 0.039 RESID 24 (C): H 8.746 8.746 9.327 -0.581 RESID 25 (R): N 125.239 125.239 122.317 2.922 RESID 25 (R): HA 4.933 4.933 5.267 -0.334 RESID 25 (R): H 9.219 9.219 8.976 0.243 RESID 26 (D): N 125.707 125.707 125.189 0.518 RESID 26 (D): HA 4.691 4.691 4.756 -0.065 RESID 26 (D): H 8.825 8.825 8.762 0.063 RESID 27 (L): N 117.682 117.682 119.809 -2.127 RESID 27 (L): HA 4.163 4.163 4.117 0.046 RESID 27 (L): H 8.238 8.238 8.576 -0.338 RESID 28 (S): N 115.328 115.328 113.453 1.875 RESID 28 (S): HA 4.550 4.550 4.425 0.125 RESID 28 (S): H 8.413 8.413 8.498 -0.085 RESID 29 (G): N 110.481 110.481 108.948 1.533 RESID 29 (G): H 8.296 8.296 7.988 0.308 RESID 30 (R): N 123.895 123.895 119.563 4.332 RESID 30 (R): HA 4.268 4.268 4.604 -0.336 RESID 30 (R): H 8.180 8.180 8.763 -0.583 RESID 31 (C): N 124.749 124.749 122.367 2.382 RESID 31 (C): HA 4.838 4.838 5.051 -0.213 RESID 31 (C): H 9.030 9.030 8.565 0.465 RESID 32 (V): N 125.179 125.179 123.718 1.461 RESID 32 (V): HA 5.056 5.056 4.926 0.130 RESID 32 (V): H 8.634 8.634 9.332 -0.698 RESID 33 (P): HA 5.105 5.105 4.879 0.226 RESID 34 (Y): N 125.935 125.935 126.617 -0.682 RESID 34 (Y): HA 4.419 4.419 4.536 -0.117 RESID 34 (Y): H 8.900 8.900 9.218 -0.318 RESID 35 (V): N 128.155 128.155 127.337 0.818 RESID 35 (V): HA 4.179 4.179 4.922 -0.743 RESID 35 (V): H 7.347 7.347 7.893 -0.546 RESID 36 (D): N 125.146 125.146 125.489 -0.343 RESID 36 (D): HA 4.355 4.355 4.853 -0.497 RESID 36 (D): H 8.367 8.367 7.988 0.379 RESID 37 (A): N 119.166 119.166 120.722 -1.556 RESID 37 (A): HA 4.127 4.127 4.243 -0.116 RESID 37 (A): H 8.215 8.215 8.588 -0.373 RESID 38 (E): N 117.714 117.714 116.825 0.889 RESID 38 (E): HA 4.377 4.377 4.360 0.017 RESID 38 (E): H 8.253 8.253 7.994 0.259 RESID 39 (Q): N 112.433 112.433 114.103 -1.670 RESID 39 (Q): HA 3.574 3.574 3.930 -0.356 RESID 39 (Q): H 8.145 8.145 8.145 -0.000 RESID 40 (K): N 120.092 120.092 119.243 0.849 RESID 40 (K): HA 4.502 4.502 4.194 0.308 RESID 40 (K): H 8.436 8.436 8.077 0.359 RESID 41 (N): N 115.767 115.767 119.374 -3.607 RESID 41 (N): HA 4.925 4.925 5.245 -0.320 RESID 41 (N): H 8.151 8.151 8.367 -0.216 RESID 42 (L): N 121.155 121.155 121.792 -0.637 RESID 42 (L): HA 4.320 4.320 4.824 -0.504 RESID 42 (L): H 9.130 9.130 8.545 0.585 RESID 43 (F): N 120.509 120.509 120.510 -0.001 RESID 43 (F): HA 5.465 5.465 4.771 0.694 RESID 43 (F): H 8.406 8.406 8.556 -0.150 RESID 44 (L): N 120.978 120.978 122.206 -1.228 RESID 44 (L): HA 4.278 4.278 4.038 0.240 RESID 44 (L): H 8.427 8.427 8.942 -0.515 RESID 45 (R): N 120.074 120.074 117.037 3.037 RESID 45 (R): HA 4.044 4.044 4.631 -0.587 RESID 45 (R): H 8.291 8.291 8.155 0.136 RESID 46 (K): N 121.707 121.707 118.225 3.482 RESID 46 (K): HA 3.808 3.808 4.748 -0.940 RESID 46 (K): H 8.110 8.110 8.032 0.078 RESID 47 (G): N 114.992 114.992 112.728 2.264 RESID 47 (G): H 9.514 9.514 9.207 0.307 RESID 48 (K): N 122.565 122.565 120.303 2.262 RESID 48 (K): HA 4.584 4.584 4.920 -0.336 RESID 48 (K): H 7.855 7.855 7.614 0.241 RESID 49 (P): HA 4.509 4.509 4.139 0.370 RESID 50 (C): N 118.602 118.602 124.097 -5.495 RESID 50 (C): HA 4.939 4.939 4.708 0.231 RESID 50 (C): H 8.274 8.274 8.415 -0.141 RESID 51 (T): N 112.483 112.483 115.689 -3.206 RESID 51 (T): HA 3.798 3.798 4.031 -0.233 RESID 51 (T): H 7.498 7.498 8.538 -1.040 RESID 52 (V): N 108.404 108.404 116.629 -8.225 RESID 52 (V): HA 4.603 4.603 4.305 0.298 RESID 52 (V): H 6.672 6.672 7.900 -1.228 RESID 53 (G): N 109.222 109.222 107.860 1.362 RESID 53 (G): H 6.481 6.481 7.344 -0.863 RESID 54 (F): N 127.065 127.065 118.905 8.160 RESID 54 (F): HA 5.128 5.128 5.492 -0.364 RESID 54 (F): H 9.314 9.314 9.201 0.113 RESID 55 (C): N 121.901 121.901 119.901 2.000 RESID 55 (C): HA 5.121 5.121 5.341 -0.220 RESID 55 (C): H 9.375 9.375 9.009 0.366 RESID 56 (D): N 127.032 127.032 123.931 3.101 RESID 56 (D): HA 4.785 4.785 5.019 -0.234 RESID 56 (D): H 9.135 9.135 9.095 0.040 RESID 57 (M): N 113.781 113.781 118.878 -5.097 RESID 57 (M): HA 4.405 4.405 4.729 -0.324 RESID 57 (M): H 8.246 8.246 8.511 -0.265 RESID 58 (N): N 118.453 118.453 117.260 1.193 RESID 58 (N): HA 4.651 4.651 4.564 0.087 RESID 58 (N): H 8.678 8.678 7.664 1.014 RESID 59 (G): N 107.488 107.488 107.560 -0.072 RESID 59 (G): H 7.820 7.820 8.008 -0.188 RESID 60 (K): N 123.743 123.743 118.159 5.584 RESID 60 (K): HA 4.414 4.414 4.881 -0.467 RESID 60 (K): H 8.471 8.471 7.482 0.989 RESID 61 (C): N 124.711 124.711 123.069 1.642 RESID 61 (C): HA 4.599 4.599 5.521 -0.922 RESID 61 (C): H 8.613 8.613 9.322 -0.709 N HA C CA CB H RESID 3 (E): 1.908 -0.116 ----- ----- ----- 0.917 RESID 4 (R): -0.534 -0.282 ----- ----- ----- 0.207 RESID 5 (E): -4.685 0.155 ----- ----- ----- -0.012 RESID 6 (Q): -0.957 0.124 ----- ----- ----- -0.636 RESID 7 (Q): 0.492 -0.070 ----- ----- ----- -0.390 RESID 8 (L): -0.079 0.299 ----- ----- ----- -0.222 RESID 9 (E): ----- 0.027 ----- 0.760 -0.195 -0.274 RESID 10 (S): 3.197 0.231 ----- ----- ----- 0.543 RESID 11 (C): 2.378 0.005 ----- ----- ----- -0.056 RESID 12 (A): 0.374 0.184 ----- ----- ----- 0.178 RESID 13 (C): 0.072 -0.223 ----- ----- ----- 0.663 RESID 14 (N): -2.409 0.161 ----- ----- ----- -0.409 RESID 15 (E): 0.919 0.126 ----- ----- ----- 0.256 RESID 16 (T): ----- -0.201 ----- 0.810 -0.483 ----- RESID 17 (D): ----- -0.108 ----- 0.264 -0.537 ----- RESID 18 (N): -4.305 0.484 ----- ----- ----- -1.347 RESID 19 (S): 0.248 -0.195 ----- ----- ----- 0.068 RESID 20 (C): 0.658 0.413 ----- ----- ----- 1.084 RESID 21 (K): 0.269 0.187 ----- ----- ----- 0.427 RESID 22 (V): -3.236 -0.033 ----- ----- ----- -0.222 RESID 23 (C): 3.796 0.213 ----- ----- ----- 0.084 RESID 24 (C): -4.676 0.039 ----- ----- ----- -0.581 RESID 25 (R): 2.922 -0.334 ----- ----- ----- 0.243 RESID 26 (D): 0.518 -0.065 ----- ----- ----- 0.063 RESID 27 (L): -2.127 0.046 ----- ----- ----- -0.338 RESID 28 (S): 1.875 0.125 ----- ----- ----- -0.085 RESID 29 (G): 1.533 ----- ----- ----- ----- 0.308 RESID 30 (R): 4.332 -0.336 ----- ----- ----- -0.583 RESID 31 (C): 2.382 -0.213 ----- ----- ----- 0.465 RESID 32 (V): 1.461 0.130 ----- ----- ----- -0.698 RESID 33 (P): ----- 0.226 ----- ----- ----- ----- RESID 34 (Y): -0.682 -0.117 ----- ----- ----- -0.318 RESID 35 (V): 0.818 -0.743 ----- ----- ----- -0.546 RESID 36 (D): -0.343 -0.497 ----- ----- ----- 0.379 RESID 37 (A): -1.556 -0.116 ----- ----- ----- -0.373 RESID 38 (E): 0.889 0.017 ----- ----- ----- 0.259 RESID 39 (Q): -1.670 -0.356 ----- ----- ----- -0.000 RESID 40 (K): 0.849 0.308 ----- ----- ----- 0.359 RESID 41 (N): -3.607 -0.320 ----- ----- ----- -0.216 RESID 42 (L): -0.637 -0.504 ----- ----- ----- 0.585 RESID 43 (F): -0.001 0.694 ----- ----- ----- -0.150 RESID 44 (L): -1.228 0.240 ----- ----- ----- -0.515 RESID 45 (R): 3.037 -0.587 ----- ----- ----- 0.136 RESID 46 (K): 3.482 -0.940 ----- ----- ----- 0.078 RESID 47 (G): 2.264 ----- ----- ----- ----- 0.307 RESID 48 (K): 2.262 -0.336 ----- ----- ----- 0.241 RESID 49 (P): ----- 0.370 ----- ----- ----- ----- RESID 50 (C): -5.495 0.231 ----- ----- ----- -0.141 RESID 51 (T): -3.206 -0.233 ----- ----- ----- -1.040 RESID 52 (V): -8.225 0.298 ----- ----- ----- -1.228 RESID 53 (G): 1.362 ----- ----- ----- ----- -0.863 RESID 54 (F): 8.160 -0.364 ----- ----- ----- 0.113 RESID 55 (C): 2.000 -0.220 ----- ----- ----- 0.366 RESID 56 (D): 3.101 -0.234 ----- ----- ----- 0.040 RESID 57 (M): -5.097 -0.324 ----- ----- ----- -0.265 RESID 58 (N): 1.193 0.087 ----- ----- ----- 1.014 RESID 59 (G): -0.072 ----- ----- ----- ----- -0.188 RESID 60 (K): 5.584 -0.467 ----- ----- ----- 0.989 RESID 61 (C): 1.642 -0.922 ----- ----- ----- -0.709 DATA CS_STAT_INFO N RMS: 2.945 ppm Count: 55 Average Difference: -0.146 +/- 2.968 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 64 Average Difference: 0.068 +/- 0.388 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: 0.659 ppm Count: 3 Average Difference: -0.611 +/- 0.302 ppm DATA CS_STAT_INFO CB RMS: 0.432 ppm Count: 3 Average Difference: 0.405 +/- 0.184 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 56 Average Difference: 0.021 +/- 0.540 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 117.730 -0.964 RESID 2 (C): HA 3.571 3.571 4.567 -0.996 RESID 2 (C): H 8.485 8.485 8.264 0.221 RESID 3 (E): N 124.348 124.348 123.517 0.831 RESID 3 (E): HA 3.963 3.963 4.169 -0.206 RESID 3 (E): H 9.345 9.345 8.864 0.481 RESID 4 (R): N 119.167 119.167 120.221 -1.054 RESID 4 (R): HA 3.959 3.959 4.159 -0.200 RESID 4 (R): H 8.390 8.390 8.325 0.065 RESID 5 (E): N 114.022 114.022 117.014 -2.992 RESID 5 (E): HA 4.231 4.231 4.142 0.089 RESID 5 (E): H 8.309 8.309 7.964 0.345 RESID 6 (Q): N 113.489 113.489 115.923 -2.434 RESID 6 (Q): HA 4.545 4.545 4.540 0.005 RESID 6 (Q): H 7.210 7.210 7.990 -0.780 RESID 7 (Q): N 114.953 114.953 114.780 0.173 RESID 7 (Q): HA 4.090 4.090 4.198 -0.108 RESID 7 (Q): H 7.454 7.454 7.975 -0.521 RESID 8 (L): N 118.695 118.695 118.329 0.366 RESID 8 (L): HA 4.713 4.713 4.490 0.223 RESID 8 (L): H 7.414 7.414 7.685 -0.271 RESID 9 (E): HA 4.308 4.308 4.322 -0.014 RESID 9 (E): CA 55.627 55.627 55.103 0.524 RESID 9 (E): CB 31.778 31.778 31.882 -0.104 RESID 9 (E): H 8.250 8.250 8.552 -0.302 RESID 10 (S): N 120.943 120.943 117.962 2.981 RESID 10 (S): HA 5.063 5.063 5.020 0.043 RESID 10 (S): H 8.886 8.886 8.381 0.505 RESID 11 (C): N 118.295 118.295 120.470 -2.175 RESID 11 (C): HA 4.843 4.843 4.716 0.127 RESID 11 (C): H 8.094 8.094 8.676 -0.582 RESID 12 (A): N 123.087 123.087 121.505 1.582 RESID 12 (A): HA 4.794 4.794 4.599 0.195 RESID 12 (A): H 8.419 8.419 8.293 0.126 RESID 13 (C): N 123.511 123.511 122.323 1.188 RESID 13 (C): HA 4.203 4.203 4.455 -0.252 RESID 13 (C): H 9.174 9.174 8.531 0.643 RESID 14 (N): N 118.292 118.292 122.647 -4.355 RESID 14 (N): HA 4.513 4.513 4.348 0.165 RESID 14 (N): H 8.290 8.290 8.729 -0.439 RESID 15 (E): N 119.065 119.065 118.969 0.096 RESID 15 (E): HA 4.472 4.472 4.281 0.191 RESID 15 (E): H 8.197 8.197 7.940 0.257 RESID 16 (T): HA 3.823 3.823 4.047 -0.224 RESID 16 (T): CA 67.200 67.200 66.774 0.426 RESID 16 (T): CB 68.382 68.382 68.801 -0.419 RESID 17 (D): HA 4.482 4.482 4.549 -0.067 RESID 17 (D): CA 56.483 56.483 56.739 -0.256 RESID 17 (D): CB 40.004 40.004 41.152 -1.148 RESID 18 (N): N 114.925 114.925 116.883 -1.958 RESID 18 (N): HA 4.974 4.974 4.681 0.293 RESID 18 (N): H 7.606 7.606 8.789 -1.183 RESID 19 (S): N 115.866 115.866 116.909 -1.043 RESID 19 (S): HA 4.209 4.209 4.466 -0.257 RESID 19 (S): H 7.702 7.702 7.631 0.071 RESID 20 (C): N 118.266 118.266 120.018 -1.752 RESID 20 (C): HA 4.978 4.978 4.536 0.442 RESID 20 (C): H 8.811 8.811 7.602 1.209 RESID 21 (K): N 120.561 120.561 120.180 0.381 RESID 21 (K): HA 5.112 5.112 4.979 0.133 RESID 21 (K): H 7.715 7.715 7.547 0.168 RESID 22 (V): N 119.640 119.640 123.768 -4.128 RESID 22 (V): HA 3.755 3.755 4.091 -0.336 RESID 22 (V): H 8.422 8.422 8.059 0.363 RESID 23 (C): N 129.569 129.569 125.839 3.730 RESID 23 (C): HA 5.401 5.401 5.221 0.180 RESID 23 (C): H 9.030 9.030 8.368 0.662 RESID 24 (C): N 116.307 116.307 120.649 -4.342 RESID 24 (C): HA 5.390 5.390 5.419 -0.029 RESID 24 (C): H 8.746 8.746 9.420 -0.674 RESID 25 (R): N 125.239 125.239 121.621 3.618 RESID 25 (R): HA 4.933 4.933 5.416 -0.483 RESID 25 (R): H 9.219 9.219 8.772 0.447 RESID 26 (D): N 125.707 125.707 125.469 0.238 RESID 26 (D): HA 4.691 4.691 4.885 -0.194 RESID 26 (D): H 8.825 8.825 8.651 0.174 RESID 27 (L): N 117.682 117.682 114.069 3.613 RESID 27 (L): HA 4.163 4.163 4.275 -0.112 RESID 27 (L): H 8.238 8.238 8.301 -0.063 RESID 28 (S): N 115.328 115.328 113.402 1.926 RESID 28 (S): HA 4.550 4.550 4.472 0.078 RESID 28 (S): H 8.413 8.413 8.823 -0.410 RESID 29 (G): N 110.481 110.481 107.953 2.528 RESID 29 (G): H 8.296 8.296 7.423 0.873 RESID 30 (R): N 123.895 123.895 118.924 4.971 RESID 30 (R): HA 4.268 4.268 4.789 -0.521 RESID 30 (R): H 8.180 8.180 9.071 -0.891 RESID 31 (C): N 124.749 124.749 121.065 3.684 RESID 31 (C): HA 4.838 4.838 5.518 -0.680 RESID 31 (C): H 9.030 9.030 8.697 0.333 RESID 32 (V): N 125.179 125.179 122.100 3.079 RESID 32 (V): HA 5.056 5.056 4.712 0.344 RESID 32 (V): H 8.634 8.634 8.982 -0.348 RESID 33 (P): HA 5.105 5.105 4.487 0.618 RESID 34 (Y): N 125.935 125.935 127.738 -1.803 RESID 34 (Y): HA 4.419 4.419 4.379 0.040 RESID 34 (Y): H 8.900 8.900 9.284 -0.384 RESID 35 (V): N 128.155 128.155 126.261 1.894 RESID 35 (V): HA 4.179 4.179 4.794 -0.615 RESID 35 (V): H 7.347 7.347 8.079 -0.732 RESID 36 (D): N 125.146 125.146 123.137 2.009 RESID 36 (D): HA 4.355 4.355 4.866 -0.511 RESID 36 (D): H 8.367 8.367 7.975 0.392 RESID 37 (A): N 119.166 119.166 121.303 -2.137 RESID 37 (A): HA 4.127 4.127 4.145 -0.018 RESID 37 (A): H 8.215 8.215 8.656 -0.441 RESID 38 (E): N 117.714 117.714 116.325 1.389 RESID 38 (E): HA 4.377 4.377 4.352 0.025 RESID 38 (E): H 8.253 8.253 8.243 0.010 RESID 39 (Q): N 112.433 112.433 114.778 -2.345 RESID 39 (Q): HA 3.574 3.574 3.921 -0.347 RESID 39 (Q): H 8.145 8.145 8.067 0.078 RESID 40 (K): N 120.092 120.092 118.872 1.220 RESID 40 (K): HA 4.502 4.502 4.279 0.223 RESID 40 (K): H 8.436 8.436 8.471 -0.035 RESID 41 (N): N 115.767 115.767 121.479 -5.712 RESID 41 (N): HA 4.925 4.925 5.449 -0.524 RESID 41 (N): H 8.151 8.151 8.344 -0.193 RESID 42 (L): N 121.155 121.155 118.826 2.329 RESID 42 (L): HA 4.320 4.320 4.479 -0.159 RESID 42 (L): H 9.130 9.130 8.372 0.758 RESID 43 (F): N 120.509 120.509 119.989 0.520 RESID 43 (F): HA 5.465 5.465 5.063 0.402 RESID 43 (F): H 8.406 8.406 8.506 -0.100 RESID 44 (L): N 120.978 120.978 122.813 -1.835 RESID 44 (L): HA 4.278 4.278 4.604 -0.326 RESID 44 (L): H 8.427 8.427 9.092 -0.665 RESID 45 (R): N 120.074 120.074 117.979 2.095 RESID 45 (R): HA 4.044 4.044 4.585 -0.541 RESID 45 (R): H 8.291 8.291 8.392 -0.101 RESID 46 (K): N 121.707 121.707 120.639 1.068 RESID 46 (K): HA 3.808 3.808 4.289 -0.481 RESID 46 (K): H 8.110 8.110 8.707 -0.597 RESID 47 (G): N 114.992 114.992 113.658 1.334 RESID 47 (G): H 9.514 9.514 9.080 0.434 RESID 48 (K): N 122.565 122.565 120.443 2.122 RESID 48 (K): HA 4.584 4.584 4.905 -0.321 RESID 48 (K): H 7.855 7.855 7.629 0.226 RESID 49 (P): HA 4.509 4.509 4.405 0.104 RESID 50 (C): N 118.602 118.602 123.427 -4.825 RESID 50 (C): HA 4.939 4.939 4.576 0.363 RESID 50 (C): H 8.274 8.274 8.644 -0.370 RESID 51 (T): N 112.483 112.483 115.712 -3.229 RESID 51 (T): HA 3.798 3.798 4.099 -0.301 RESID 51 (T): H 7.498 7.498 8.717 -1.219 RESID 52 (V): N 108.404 108.404 116.849 -8.445 RESID 52 (V): HA 4.603 4.603 4.152 0.451 RESID 52 (V): H 6.672 6.672 7.865 -1.193 RESID 53 (G): N 109.222 109.222 107.405 1.817 RESID 53 (G): H 6.481 6.481 7.404 -0.922 RESID 54 (F): N 127.065 127.065 119.836 7.229 RESID 54 (F): HA 5.128 5.128 5.681 -0.553 RESID 54 (F): H 9.314 9.314 8.092 1.222 RESID 55 (C): N 121.901 121.901 120.181 1.720 RESID 55 (C): HA 5.121 5.121 5.253 -0.132 RESID 55 (C): H 9.375 9.375 9.076 0.299 RESID 56 (D): N 127.032 127.032 126.050 0.982 RESID 56 (D): HA 4.785 4.785 5.005 -0.220 RESID 56 (D): H 9.135 9.135 8.984 0.151 RESID 57 (M): N 113.781 113.781 121.145 -7.364 RESID 57 (M): HA 4.405 4.405 4.362 0.043 RESID 57 (M): H 8.246 8.246 8.564 -0.318 RESID 58 (N): N 118.453 118.453 116.369 2.084 RESID 58 (N): HA 4.651 4.651 4.450 0.201 RESID 58 (N): H 8.678 8.678 8.744 -0.066 RESID 59 (G): N 107.488 107.488 107.041 0.447 RESID 59 (G): H 7.820 7.820 7.947 -0.127 RESID 60 (K): N 123.743 123.743 118.098 5.645 RESID 60 (K): HA 4.414 4.414 4.830 -0.416 RESID 60 (K): H 8.471 8.471 7.422 1.049 RESID 61 (C): N 124.711 124.711 121.654 3.057 RESID 61 (C): HA 4.599 4.599 5.315 -0.716 RESID 61 (C): H 8.613 8.613 9.016 -0.403 N HA C CA CB H RESID 3 (E): 0.831 -0.206 ----- ----- ----- 0.481 RESID 4 (R): -1.054 -0.200 ----- ----- ----- 0.065 RESID 5 (E): -2.992 0.089 ----- ----- ----- 0.345 RESID 6 (Q): -2.434 0.005 ----- ----- ----- -0.780 RESID 7 (Q): 0.173 -0.108 ----- ----- ----- -0.521 RESID 8 (L): 0.366 0.223 ----- ----- ----- -0.271 RESID 9 (E): ----- -0.014 ----- 0.524 -0.104 -0.302 RESID 10 (S): 2.981 0.043 ----- ----- ----- 0.505 RESID 11 (C): -2.175 0.127 ----- ----- ----- -0.582 RESID 12 (A): 1.582 0.195 ----- ----- ----- 0.126 RESID 13 (C): 1.188 -0.252 ----- ----- ----- 0.643 RESID 14 (N): -4.355 0.165 ----- ----- ----- -0.439 RESID 15 (E): 0.096 0.191 ----- ----- ----- 0.257 RESID 16 (T): ----- -0.224 ----- 0.426 -0.419 ----- RESID 17 (D): ----- -0.067 ----- -0.256 -1.148 ----- RESID 18 (N): -1.958 0.293 ----- ----- ----- -1.183 RESID 19 (S): -1.043 -0.257 ----- ----- ----- 0.071 RESID 20 (C): -1.752 0.442 ----- ----- ----- 1.209 RESID 21 (K): 0.381 0.133 ----- ----- ----- 0.168 RESID 22 (V): -4.128 -0.336 ----- ----- ----- 0.363 RESID 23 (C): 3.730 0.180 ----- ----- ----- 0.662 RESID 24 (C): -4.342 -0.029 ----- ----- ----- -0.674 RESID 25 (R): 3.618 -0.483 ----- ----- ----- 0.447 RESID 26 (D): 0.238 -0.194 ----- ----- ----- 0.174 RESID 27 (L): 3.613 -0.112 ----- ----- ----- -0.063 RESID 28 (S): 1.926 0.078 ----- ----- ----- -0.410 RESID 29 (G): 2.528 ----- ----- ----- ----- 0.873 RESID 30 (R): 4.971 -0.521 ----- ----- ----- -0.891 RESID 31 (C): 3.684 -0.680 ----- ----- ----- 0.333 RESID 32 (V): 3.079 0.344 ----- ----- ----- -0.348 RESID 33 (P): ----- 0.618 ----- ----- ----- ----- RESID 34 (Y): -1.803 0.040 ----- ----- ----- -0.384 RESID 35 (V): 1.894 -0.615 ----- ----- ----- -0.732 RESID 36 (D): 2.009 -0.511 ----- ----- ----- 0.392 RESID 37 (A): -2.137 -0.018 ----- ----- ----- -0.441 RESID 38 (E): 1.389 0.025 ----- ----- ----- 0.010 RESID 39 (Q): -2.345 -0.347 ----- ----- ----- 0.078 RESID 40 (K): 1.220 0.223 ----- ----- ----- -0.035 RESID 41 (N): -5.712 -0.524 ----- ----- ----- -0.193 RESID 42 (L): 2.329 -0.159 ----- ----- ----- 0.758 RESID 43 (F): 0.520 0.402 ----- ----- ----- -0.100 RESID 44 (L): -1.835 -0.326 ----- ----- ----- -0.665 RESID 45 (R): 2.095 -0.541 ----- ----- ----- -0.101 RESID 46 (K): 1.068 -0.481 ----- ----- ----- -0.597 RESID 47 (G): 1.334 ----- ----- ----- ----- 0.434 RESID 48 (K): 2.122 -0.321 ----- ----- ----- 0.226 RESID 49 (P): ----- 0.104 ----- ----- ----- ----- RESID 50 (C): -4.825 0.363 ----- ----- ----- -0.370 RESID 51 (T): -3.229 -0.301 ----- ----- ----- -1.219 RESID 52 (V): -8.445 0.451 ----- ----- ----- -1.193 RESID 53 (G): 1.817 ----- ----- ----- ----- -0.922 RESID 54 (F): 7.229 -0.553 ----- ----- ----- 1.222 RESID 55 (C): 1.720 -0.132 ----- ----- ----- 0.299 RESID 56 (D): 0.982 -0.220 ----- ----- ----- 0.151 RESID 57 (M): -7.364 0.043 ----- ----- ----- -0.318 RESID 58 (N): 2.084 0.201 ----- ----- ----- -0.066 RESID 59 (G): 0.447 ----- ----- ----- ----- -0.127 RESID 60 (K): 5.645 -0.416 ----- ----- ----- 1.049 RESID 61 (C): 3.057 -0.716 ----- ----- ----- -0.403 DATA CS_STAT_INFO N RMS: 3.129 ppm Count: 55 Average Difference: -0.165 +/- 3.154 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 64 Average Difference: 0.076 +/- 0.372 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: 0.417 ppm Count: 3 Average Difference: -0.231 +/- 0.425 ppm DATA CS_STAT_INFO CB RMS: 0.708 ppm Count: 3 Average Difference: 0.557 +/- 0.536 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 56 Average Difference: 0.049 +/- 0.577 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 119.891 -3.125 RESID 2 (C): HA 3.571 3.571 4.829 -1.258 RESID 2 (C): H 8.485 8.485 7.484 1.001 RESID 3 (E): N 124.348 124.348 122.202 2.146 RESID 3 (E): HA 3.963 3.963 4.088 -0.125 RESID 3 (E): H 9.345 9.345 8.537 0.808 RESID 4 (R): N 119.167 119.167 119.308 -0.141 RESID 4 (R): HA 3.959 3.959 4.364 -0.405 RESID 4 (R): H 8.390 8.390 8.155 0.235 RESID 5 (E): N 114.022 114.022 117.312 -3.290 RESID 5 (E): HA 4.231 4.231 4.188 0.043 RESID 5 (E): H 8.309 8.309 8.515 -0.206 RESID 6 (Q): N 113.489 113.489 114.670 -1.181 RESID 6 (Q): HA 4.545 4.545 4.408 0.137 RESID 6 (Q): H 7.210 7.210 7.907 -0.697 RESID 7 (Q): N 114.953 114.953 114.467 0.486 RESID 7 (Q): HA 4.090 4.090 4.056 0.034 RESID 7 (Q): H 7.454 7.454 8.061 -0.607 RESID 8 (L): N 118.695 118.695 118.783 -0.088 RESID 8 (L): HA 4.713 4.713 4.435 0.278 RESID 8 (L): H 7.414 7.414 7.617 -0.203 RESID 9 (E): HA 4.308 4.308 4.215 0.093 RESID 9 (E): CA 55.627 55.627 55.432 0.195 RESID 9 (E): CB 31.778 31.778 31.652 0.126 RESID 9 (E): H 8.250 8.250 8.594 -0.344 RESID 10 (S): N 120.943 120.943 117.764 3.179 RESID 10 (S): HA 5.063 5.063 4.994 0.069 RESID 10 (S): H 8.886 8.886 8.336 0.550 RESID 11 (C): N 118.295 118.295 120.430 -2.135 RESID 11 (C): HA 4.843 4.843 4.790 0.053 RESID 11 (C): H 8.094 8.094 8.583 -0.489 RESID 12 (A): N 123.087 123.087 122.004 1.083 RESID 12 (A): HA 4.794 4.794 4.739 0.055 RESID 12 (A): H 8.419 8.419 8.389 0.030 RESID 13 (C): N 123.511 123.511 122.484 1.027 RESID 13 (C): HA 4.203 4.203 4.394 -0.191 RESID 13 (C): H 9.174 9.174 8.491 0.683 RESID 14 (N): N 118.292 118.292 121.796 -3.504 RESID 14 (N): HA 4.513 4.513 4.423 0.090 RESID 14 (N): H 8.290 8.290 8.767 -0.477 RESID 15 (E): N 119.065 119.065 118.625 0.440 RESID 15 (E): HA 4.472 4.472 4.274 0.198 RESID 15 (E): H 8.197 8.197 7.943 0.254 RESID 16 (T): HA 3.823 3.823 4.016 -0.193 RESID 16 (T): CA 67.200 67.200 67.049 0.150 RESID 16 (T): CB 68.382 68.382 68.877 -0.495 RESID 17 (D): HA 4.482 4.482 4.506 -0.024 RESID 17 (D): CA 56.483 56.483 57.044 -0.561 RESID 17 (D): CB 40.004 40.004 41.077 -1.073 RESID 18 (N): N 114.925 114.925 117.020 -2.095 RESID 18 (N): HA 4.974 4.974 4.653 0.321 RESID 18 (N): H 7.606 7.606 8.852 -1.246 RESID 19 (S): N 115.866 115.866 115.586 0.280 RESID 19 (S): HA 4.209 4.209 4.474 -0.265 RESID 19 (S): H 7.702 7.702 8.052 -0.350 RESID 20 (C): N 118.266 118.266 120.776 -2.510 RESID 20 (C): HA 4.978 4.978 4.664 0.314 RESID 20 (C): H 8.811 8.811 7.867 0.944 RESID 21 (K): N 120.561 120.561 121.204 -0.643 RESID 21 (K): HA 5.112 5.112 4.945 0.167 RESID 21 (K): H 7.715 7.715 7.715 0.000 RESID 22 (V): N 119.640 119.640 123.990 -4.350 RESID 22 (V): HA 3.755 3.755 3.983 -0.228 RESID 22 (V): H 8.422 8.422 8.170 0.252 RESID 23 (C): N 129.569 129.569 126.122 3.447 RESID 23 (C): HA 5.401 5.401 5.231 0.170 RESID 23 (C): H 9.030 9.030 8.403 0.627 RESID 24 (C): N 116.307 116.307 121.941 -5.634 RESID 24 (C): HA 5.390 5.390 5.484 -0.094 RESID 24 (C): H 8.746 8.746 9.473 -0.727 RESID 25 (R): N 125.239 125.239 121.443 3.796 RESID 25 (R): HA 4.933 4.933 5.559 -0.626 RESID 25 (R): H 9.219 9.219 8.725 0.494 RESID 26 (D): N 125.707 125.707 125.310 0.397 RESID 26 (D): HA 4.691 4.691 4.788 -0.097 RESID 26 (D): H 8.825 8.825 8.194 0.631 RESID 27 (L): N 117.682 117.682 114.921 2.761 RESID 27 (L): HA 4.163 4.163 4.308 -0.145 RESID 27 (L): H 8.238 8.238 8.286 -0.048 RESID 28 (S): N 115.328 115.328 114.792 0.536 RESID 28 (S): HA 4.550 4.550 4.405 0.145 RESID 28 (S): H 8.413 8.413 8.910 -0.497 RESID 29 (G): N 110.481 110.481 109.507 0.974 RESID 29 (G): H 8.296 8.296 7.384 0.912 RESID 30 (R): N 123.895 123.895 118.353 5.542 RESID 30 (R): HA 4.268 4.268 4.765 -0.497 RESID 30 (R): H 8.180 8.180 9.157 -0.977 RESID 31 (C): N 124.749 124.749 120.636 4.113 RESID 31 (C): HA 4.838 4.838 5.240 -0.402 RESID 31 (C): H 9.030 9.030 8.521 0.509 RESID 32 (V): N 125.179 125.179 122.682 2.497 RESID 32 (V): HA 5.056 5.056 4.745 0.311 RESID 32 (V): H 8.634 8.634 9.210 -0.576 RESID 33 (P): HA 5.105 5.105 4.636 0.469 RESID 34 (Y): N 125.935 125.935 127.243 -1.308 RESID 34 (Y): HA 4.419 4.419 4.318 0.101 RESID 34 (Y): H 8.900 8.900 9.133 -0.233 RESID 35 (V): N 128.155 128.155 125.462 2.693 RESID 35 (V): HA 4.179 4.179 5.426 -1.247 RESID 35 (V): H 7.347 7.347 8.117 -0.770 RESID 36 (D): N 125.146 125.146 125.073 0.073 RESID 36 (D): HA 4.355 4.355 4.796 -0.441 RESID 36 (D): H 8.367 8.367 8.891 -0.524 RESID 37 (A): N 119.166 119.166 123.280 -4.114 RESID 37 (A): HA 4.127 4.127 4.090 0.037 RESID 37 (A): H 8.215 8.215 8.744 -0.529 RESID 38 (E): N 117.714 117.714 117.466 0.248 RESID 38 (E): HA 4.377 4.377 4.382 -0.005 RESID 38 (E): H 8.253 8.253 8.067 0.186 RESID 39 (Q): N 112.433 112.433 114.256 -1.823 RESID 39 (Q): HA 3.574 3.574 3.942 -0.368 RESID 39 (Q): H 8.145 8.145 8.237 -0.092 RESID 40 (K): N 120.092 120.092 119.040 1.052 RESID 40 (K): HA 4.502 4.502 4.311 0.191 RESID 40 (K): H 8.436 8.436 7.784 0.652 RESID 41 (N): N 115.767 115.767 119.401 -3.634 RESID 41 (N): HA 4.925 4.925 5.437 -0.512 RESID 41 (N): H 8.151 8.151 8.443 -0.292 RESID 42 (L): N 121.155 121.155 120.410 0.745 RESID 42 (L): HA 4.320 4.320 4.432 -0.112 RESID 42 (L): H 9.130 9.130 8.349 0.781 RESID 43 (F): N 120.509 120.509 121.392 -0.883 RESID 43 (F): HA 5.465 5.465 4.969 0.496 RESID 43 (F): H 8.406 8.406 8.630 -0.224 RESID 44 (L): N 120.978 120.978 124.003 -3.025 RESID 44 (L): HA 4.278 4.278 4.155 0.123 RESID 44 (L): H 8.427 8.427 8.601 -0.174 RESID 45 (R): N 120.074 120.074 119.300 0.774 RESID 45 (R): HA 4.044 4.044 4.329 -0.285 RESID 45 (R): H 8.291 8.291 8.386 -0.095 RESID 46 (K): N 121.707 121.707 120.043 1.664 RESID 46 (K): HA 3.808 3.808 4.469 -0.661 RESID 46 (K): H 8.110 8.110 8.155 -0.045 RESID 47 (G): N 114.992 114.992 110.254 4.738 RESID 47 (G): H 9.514 9.514 9.295 0.219 RESID 48 (K): N 122.565 122.565 122.622 -0.057 RESID 48 (K): HA 4.584 4.584 4.791 -0.207 RESID 48 (K): H 7.855 7.855 7.723 0.132 RESID 49 (P): HA 4.509 4.509 4.325 0.184 RESID 50 (C): N 118.602 118.602 120.897 -2.295 RESID 50 (C): HA 4.939 4.939 4.601 0.338 RESID 50 (C): H 8.274 8.274 8.558 -0.284 RESID 51 (T): N 112.483 112.483 116.355 -3.872 RESID 51 (T): HA 3.798 3.798 3.963 -0.165 RESID 51 (T): H 7.498 7.498 8.416 -0.918 RESID 52 (V): N 108.404 108.404 116.312 -7.908 RESID 52 (V): HA 4.603 4.603 4.335 0.268 RESID 52 (V): H 6.672 6.672 8.012 -1.340 RESID 53 (G): N 109.222 109.222 107.321 1.901 RESID 53 (G): H 6.481 6.481 7.708 -1.227 RESID 54 (F): N 127.065 127.065 117.527 9.538 RESID 54 (F): HA 5.128 5.128 5.200 -0.073 RESID 54 (F): H 9.314 9.314 8.070 1.244 RESID 55 (C): N 121.901 121.901 121.490 0.411 RESID 55 (C): HA 5.121 5.121 5.596 -0.475 RESID 55 (C): H 9.375 9.375 8.833 0.542 RESID 56 (D): N 127.032 127.032 126.742 0.290 RESID 56 (D): HA 4.785 4.785 4.932 -0.147 RESID 56 (D): H 9.135 9.135 8.488 0.647 RESID 57 (M): N 113.781 113.781 120.060 -6.279 RESID 57 (M): HA 4.405 4.405 4.153 0.252 RESID 57 (M): H 8.246 8.246 8.387 -0.141 RESID 58 (N): N 118.453 118.453 116.051 2.402 RESID 58 (N): HA 4.651 4.651 4.607 0.044 RESID 58 (N): H 8.678 8.678 8.031 0.647 RESID 59 (G): N 107.488 107.488 109.200 -1.712 RESID 59 (G): H 7.820 7.820 8.398 -0.578 RESID 60 (K): N 123.743 123.743 117.929 5.814 RESID 60 (K): HA 4.414 4.414 4.892 -0.478 RESID 60 (K): H 8.471 8.471 7.460 1.011 RESID 61 (C): N 124.711 124.711 120.853 3.858 RESID 61 (C): HA 4.599 4.599 5.388 -0.789 RESID 61 (C): H 8.613 8.613 8.796 -0.183 N HA C CA CB H RESID 3 (E): 2.146 -0.125 ----- ----- ----- 0.808 RESID 4 (R): -0.141 -0.405 ----- ----- ----- 0.235 RESID 5 (E): -3.290 0.043 ----- ----- ----- -0.206 RESID 6 (Q): -1.181 0.137 ----- ----- ----- -0.697 RESID 7 (Q): 0.486 0.034 ----- ----- ----- -0.607 RESID 8 (L): -0.088 0.278 ----- ----- ----- -0.203 RESID 9 (E): ----- 0.093 ----- 0.195 0.126 -0.344 RESID 10 (S): 3.179 0.069 ----- ----- ----- 0.550 RESID 11 (C): -2.135 0.053 ----- ----- ----- -0.489 RESID 12 (A): 1.083 0.055 ----- ----- ----- 0.030 RESID 13 (C): 1.027 -0.191 ----- ----- ----- 0.683 RESID 14 (N): -3.504 0.090 ----- ----- ----- -0.477 RESID 15 (E): 0.440 0.198 ----- ----- ----- 0.254 RESID 16 (T): ----- -0.193 ----- 0.150 -0.495 ----- RESID 17 (D): ----- -0.024 ----- -0.561 -1.073 ----- RESID 18 (N): -2.095 0.321 ----- ----- ----- -1.246 RESID 19 (S): 0.280 -0.265 ----- ----- ----- -0.350 RESID 20 (C): -2.510 0.314 ----- ----- ----- 0.944 RESID 21 (K): -0.643 0.167 ----- ----- ----- 0.000 RESID 22 (V): -4.350 -0.228 ----- ----- ----- 0.252 RESID 23 (C): 3.447 0.170 ----- ----- ----- 0.627 RESID 24 (C): -5.634 -0.094 ----- ----- ----- -0.727 RESID 25 (R): 3.796 -0.626 ----- ----- ----- 0.494 RESID 26 (D): 0.397 -0.097 ----- ----- ----- 0.631 RESID 27 (L): 2.761 -0.145 ----- ----- ----- -0.048 RESID 28 (S): 0.536 0.145 ----- ----- ----- -0.497 RESID 29 (G): 0.974 ----- ----- ----- ----- 0.912 RESID 30 (R): 5.542 -0.497 ----- ----- ----- -0.977 RESID 31 (C): 4.113 -0.402 ----- ----- ----- 0.509 RESID 32 (V): 2.497 0.311 ----- ----- ----- -0.576 RESID 33 (P): ----- 0.469 ----- ----- ----- ----- RESID 34 (Y): -1.308 0.101 ----- ----- ----- -0.233 RESID 35 (V): 2.693 -1.247 ----- ----- ----- -0.770 RESID 36 (D): 0.073 -0.441 ----- ----- ----- -0.524 RESID 37 (A): -4.114 0.037 ----- ----- ----- -0.529 RESID 38 (E): 0.248 -0.005 ----- ----- ----- 0.186 RESID 39 (Q): -1.823 -0.368 ----- ----- ----- -0.092 RESID 40 (K): 1.052 0.191 ----- ----- ----- 0.652 RESID 41 (N): -3.634 -0.512 ----- ----- ----- -0.292 RESID 42 (L): 0.745 -0.112 ----- ----- ----- 0.781 RESID 43 (F): -0.883 0.496 ----- ----- ----- -0.224 RESID 44 (L): -3.025 0.123 ----- ----- ----- -0.174 RESID 45 (R): 0.774 -0.285 ----- ----- ----- -0.095 RESID 46 (K): 1.664 -0.661 ----- ----- ----- -0.045 RESID 47 (G): 4.738 ----- ----- ----- ----- 0.219 RESID 48 (K): -0.057 -0.207 ----- ----- ----- 0.132 RESID 49 (P): ----- 0.184 ----- ----- ----- ----- RESID 50 (C): -2.295 0.338 ----- ----- ----- -0.284 RESID 51 (T): -3.872 -0.165 ----- ----- ----- -0.918 RESID 52 (V): -7.908 0.268 ----- ----- ----- -1.340 RESID 53 (G): 1.901 ----- ----- ----- ----- -1.227 RESID 54 (F): 9.538 -0.073 ----- ----- ----- 1.244 RESID 55 (C): 0.411 -0.475 ----- ----- ----- 0.542 RESID 56 (D): 0.290 -0.147 ----- ----- ----- 0.647 RESID 57 (M): -6.279 0.252 ----- ----- ----- -0.141 RESID 58 (N): 2.402 0.044 ----- ----- ----- 0.647 RESID 59 (G): -1.712 ----- ----- ----- ----- -0.578 RESID 60 (K): 5.814 -0.478 ----- ----- ----- 1.011 RESID 61 (C): 3.858 -0.789 ----- ----- ----- -0.183 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 55 Average Difference: -0.060 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 64 Average Difference: 0.079 +/- 0.393 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: 0.354 ppm Count: 3 Average Difference: 0.072 +/- 0.424 ppm DATA CS_STAT_INFO CB RMS: 0.686 ppm Count: 3 Average Difference: 0.481 +/- 0.600 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 56 Average Difference: 0.020 +/- 0.628 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 120.293 -3.527 RESID 2 (C): HA 3.571 3.571 3.927 -0.356 RESID 2 (C): H 8.485 8.485 8.733 -0.248 RESID 3 (E): N 124.348 124.348 120.892 3.456 RESID 3 (E): HA 3.963 3.963 4.085 -0.122 RESID 3 (E): H 9.345 9.345 8.795 0.550 RESID 4 (R): N 119.167 119.167 118.686 0.481 RESID 4 (R): HA 3.959 3.959 4.213 -0.254 RESID 4 (R): H 8.390 8.390 7.597 0.793 RESID 5 (E): N 114.022 114.022 118.228 -4.206 RESID 5 (E): HA 4.231 4.231 4.115 0.116 RESID 5 (E): H 8.309 8.309 7.873 0.436 RESID 6 (Q): N 113.489 113.489 114.384 -0.895 RESID 6 (Q): HA 4.545 4.545 4.547 -0.002 RESID 6 (Q): H 7.210 7.210 8.240 -1.030 RESID 7 (Q): N 114.953 114.953 113.902 1.051 RESID 7 (Q): HA 4.090 4.090 4.191 -0.101 RESID 7 (Q): H 7.454 7.454 8.006 -0.552 RESID 8 (L): N 118.695 118.695 119.392 -0.697 RESID 8 (L): HA 4.713 4.713 4.484 0.229 RESID 8 (L): H 7.414 7.414 7.654 -0.240 RESID 9 (E): HA 4.308 4.308 4.473 -0.165 RESID 9 (E): CA 55.627 55.627 54.579 1.048 RESID 9 (E): CB 31.778 31.778 32.311 -0.533 RESID 9 (E): H 8.250 8.250 8.150 0.100 RESID 10 (S): N 120.943 120.943 116.701 4.242 RESID 10 (S): HA 5.063 5.063 4.911 0.152 RESID 10 (S): H 8.886 8.886 8.409 0.477 RESID 11 (C): N 118.295 118.295 116.804 1.491 RESID 11 (C): HA 4.843 4.843 5.124 -0.281 RESID 11 (C): H 8.094 8.094 8.451 -0.357 RESID 12 (A): N 123.087 123.087 121.549 1.538 RESID 12 (A): HA 4.794 4.794 4.798 -0.004 RESID 12 (A): H 8.419 8.419 8.253 0.166 RESID 13 (C): N 123.511 123.511 122.815 0.696 RESID 13 (C): HA 4.203 4.203 4.430 -0.227 RESID 13 (C): H 9.174 9.174 8.427 0.747 RESID 14 (N): N 118.292 118.292 120.349 -2.057 RESID 14 (N): HA 4.513 4.513 4.442 0.071 RESID 14 (N): H 8.290 8.290 8.646 -0.356 RESID 15 (E): N 119.065 119.065 118.350 0.715 RESID 15 (E): HA 4.472 4.472 4.312 0.160 RESID 15 (E): H 8.197 8.197 7.871 0.326 RESID 16 (T): HA 3.823 3.823 4.017 -0.194 RESID 16 (T): CA 67.200 67.200 67.331 -0.131 RESID 16 (T): CB 68.382 68.382 68.902 -0.520 RESID 17 (D): HA 4.482 4.482 4.893 -0.411 RESID 17 (D): CA 56.483 56.483 56.858 -0.375 RESID 17 (D): CB 40.004 40.004 41.156 -1.152 RESID 18 (N): N 114.925 114.925 116.503 -1.578 RESID 18 (N): HA 4.974 4.974 4.714 0.260 RESID 18 (N): H 7.606 7.606 8.966 -1.360 RESID 19 (S): N 115.866 115.866 115.775 0.091 RESID 19 (S): HA 4.209 4.209 4.514 -0.305 RESID 19 (S): H 7.702 7.702 7.752 -0.050 RESID 20 (C): N 118.266 118.266 120.858 -2.592 RESID 20 (C): HA 4.978 4.978 4.720 0.258 RESID 20 (C): H 8.811 8.811 7.687 1.124 RESID 21 (K): N 120.561 120.561 120.080 0.481 RESID 21 (K): HA 5.112 5.112 5.024 0.088 RESID 21 (K): H 7.715 7.715 7.707 0.008 RESID 22 (V): N 119.640 119.640 122.105 -2.465 RESID 22 (V): HA 3.755 3.755 4.186 -0.431 RESID 22 (V): H 8.422 8.422 8.246 0.176 RESID 23 (C): N 129.569 129.569 125.971 3.598 RESID 23 (C): HA 5.401 5.401 5.252 0.149 RESID 23 (C): H 9.030 9.030 8.308 0.722 RESID 24 (C): N 116.307 116.307 119.563 -3.256 RESID 24 (C): HA 5.390 5.390 5.207 0.183 RESID 24 (C): H 8.746 8.746 9.381 -0.635 RESID 25 (R): N 125.239 125.239 122.004 3.235 RESID 25 (R): HA 4.933 4.933 5.563 -0.630 RESID 25 (R): H 9.219 9.219 8.990 0.229 RESID 26 (D): N 125.707 125.707 125.418 0.289 RESID 26 (D): HA 4.691 4.691 4.847 -0.156 RESID 26 (D): H 8.825 8.825 8.280 0.545 RESID 27 (L): N 117.682 117.682 117.647 0.035 RESID 27 (L): HA 4.163 4.163 4.118 0.045 RESID 27 (L): H 8.238 8.238 8.391 -0.153 RESID 28 (S): N 115.328 115.328 112.690 2.638 RESID 28 (S): HA 4.550 4.550 4.374 0.176 RESID 28 (S): H 8.413 8.413 8.719 -0.306 RESID 29 (G): N 110.481 110.481 107.988 2.493 RESID 29 (G): H 8.296 8.296 7.480 0.816 RESID 30 (R): N 123.895 123.895 118.756 5.139 RESID 30 (R): HA 4.268 4.268 4.675 -0.407 RESID 30 (R): H 8.180 8.180 9.194 -1.014 RESID 31 (C): N 124.749 124.749 120.705 4.044 RESID 31 (C): HA 4.838 4.838 5.381 -0.543 RESID 31 (C): H 9.030 9.030 8.484 0.546 RESID 32 (V): N 125.179 125.179 123.027 2.152 RESID 32 (V): HA 5.056 5.056 4.773 0.283 RESID 32 (V): H 8.634 8.634 9.320 -0.686 RESID 33 (P): HA 5.105 5.105 4.568 0.537 RESID 34 (Y): N 125.935 125.935 127.957 -2.022 RESID 34 (Y): HA 4.419 4.419 4.372 0.047 RESID 34 (Y): H 8.900 8.900 9.235 -0.335 RESID 35 (V): N 128.155 128.155 124.819 3.336 RESID 35 (V): HA 4.179 4.179 5.031 -0.852 RESID 35 (V): H 7.347 7.347 8.042 -0.695 RESID 36 (D): N 125.146 125.146 123.571 1.575 RESID 36 (D): HA 4.355 4.355 4.927 -0.572 RESID 36 (D): H 8.367 8.367 8.012 0.355 RESID 37 (A): N 119.166 119.166 123.493 -4.327 RESID 37 (A): HA 4.127 4.127 4.047 0.080 RESID 37 (A): H 8.215 8.215 8.889 -0.674 RESID 38 (E): N 117.714 117.714 116.694 1.020 RESID 38 (E): HA 4.377 4.377 4.233 0.144 RESID 38 (E): H 8.253 8.253 7.793 0.460 RESID 39 (Q): N 112.433 112.433 113.975 -1.542 RESID 39 (Q): HA 3.574 3.574 3.883 -0.309 RESID 39 (Q): H 8.145 8.145 8.308 -0.163 RESID 40 (K): N 120.092 120.092 119.264 0.828 RESID 40 (K): HA 4.502 4.502 4.268 0.234 RESID 40 (K): H 8.436 8.436 8.491 -0.055 RESID 41 (N): N 115.767 115.767 119.881 -4.114 RESID 41 (N): HA 4.925 4.925 5.413 -0.488 RESID 41 (N): H 8.151 8.151 8.292 -0.141 RESID 42 (L): N 121.155 121.155 119.794 1.361 RESID 42 (L): HA 4.320 4.320 4.541 -0.221 RESID 42 (L): H 9.130 9.130 8.564 0.566 RESID 43 (F): N 120.509 120.509 120.591 -0.082 RESID 43 (F): HA 5.465 5.465 4.497 0.968 RESID 43 (F): H 8.406 8.406 8.338 0.068 RESID 44 (L): N 120.978 120.978 122.118 -1.140 RESID 44 (L): HA 4.278 4.278 4.634 -0.356 RESID 44 (L): H 8.427 8.427 8.533 -0.106 RESID 45 (R): N 120.074 120.074 119.361 0.713 RESID 45 (R): HA 4.044 4.044 4.634 -0.590 RESID 45 (R): H 8.291 8.291 8.454 -0.163 RESID 46 (K): N 121.707 121.707 119.582 2.125 RESID 46 (K): HA 3.808 3.808 4.265 -0.457 RESID 46 (K): H 8.110 8.110 8.195 -0.085 RESID 47 (G): N 114.992 114.992 107.539 7.453 RESID 47 (G): H 9.514 9.514 9.035 0.479 RESID 48 (K): N 122.565 122.565 122.152 0.413 RESID 48 (K): HA 4.584 4.584 4.835 -0.251 RESID 48 (K): H 7.855 7.855 8.007 -0.152 RESID 49 (P): HA 4.509 4.509 4.312 0.197 RESID 50 (C): N 118.602 118.602 122.083 -3.481 RESID 50 (C): HA 4.939 4.939 4.703 0.236 RESID 50 (C): H 8.274 8.274 8.636 -0.362 RESID 51 (T): N 112.483 112.483 114.084 -1.601 RESID 51 (T): HA 3.798 3.798 4.064 -0.266 RESID 51 (T): H 7.498 7.498 8.307 -0.809 RESID 52 (V): N 108.404 108.404 114.823 -6.419 RESID 52 (V): HA 4.603 4.603 4.520 0.083 RESID 52 (V): H 6.672 6.672 7.710 -1.038 RESID 53 (G): N 109.222 109.222 108.329 0.893 RESID 53 (G): H 6.481 6.481 7.364 -0.883 RESID 54 (F): N 127.065 127.065 119.750 7.315 RESID 54 (F): HA 5.128 5.128 5.331 -0.203 RESID 54 (F): H 9.314 9.314 8.172 1.142 RESID 55 (C): N 121.901 121.901 118.377 3.524 RESID 55 (C): HA 5.121 5.121 5.820 -0.699 RESID 55 (C): H 9.375 9.375 8.859 0.516 RESID 56 (D): N 127.032 127.032 119.913 7.119 RESID 56 (D): HA 4.785 4.785 4.946 -0.161 RESID 56 (D): H 9.135 9.135 8.797 0.338 RESID 57 (M): N 113.781 113.781 115.777 -1.996 RESID 57 (M): HA 4.405 4.405 4.602 -0.197 RESID 57 (M): H 8.246 8.246 8.362 -0.116 RESID 58 (N): N 118.453 118.453 115.354 3.099 RESID 58 (N): HA 4.651 4.651 4.597 0.054 RESID 58 (N): H 8.678 8.678 8.763 -0.085 RESID 59 (G): N 107.488 107.488 106.001 1.487 RESID 59 (G): H 7.820 7.820 8.475 -0.655 RESID 60 (K): N 123.743 123.743 120.517 3.226 RESID 60 (K): HA 4.414 4.414 4.691 -0.277 RESID 60 (K): H 8.471 8.471 9.180 -0.709 RESID 61 (C): N 124.711 124.711 118.515 6.196 RESID 61 (C): HA 4.599 4.599 5.604 -1.005 RESID 61 (C): H 8.613 8.613 8.515 0.098 N HA C CA CB H RESID 3 (E): 3.456 -0.122 ----- ----- ----- 0.550 RESID 4 (R): 0.481 -0.254 ----- ----- ----- 0.793 RESID 5 (E): -4.206 0.116 ----- ----- ----- 0.436 RESID 6 (Q): -0.895 -0.002 ----- ----- ----- -1.030 RESID 7 (Q): 1.051 -0.101 ----- ----- ----- -0.552 RESID 8 (L): -0.697 0.229 ----- ----- ----- -0.240 RESID 9 (E): ----- -0.165 ----- 1.048 -0.533 0.100 RESID 10 (S): 4.242 0.152 ----- ----- ----- 0.477 RESID 11 (C): 1.491 -0.281 ----- ----- ----- -0.357 RESID 12 (A): 1.538 -0.004 ----- ----- ----- 0.166 RESID 13 (C): 0.696 -0.227 ----- ----- ----- 0.747 RESID 14 (N): -2.057 0.071 ----- ----- ----- -0.356 RESID 15 (E): 0.715 0.160 ----- ----- ----- 0.326 RESID 16 (T): ----- -0.194 ----- -0.131 -0.520 ----- RESID 17 (D): ----- -0.411 ----- -0.375 -1.152 ----- RESID 18 (N): -1.578 0.260 ----- ----- ----- -1.360 RESID 19 (S): 0.091 -0.305 ----- ----- ----- -0.050 RESID 20 (C): -2.592 0.258 ----- ----- ----- 1.124 RESID 21 (K): 0.481 0.088 ----- ----- ----- 0.008 RESID 22 (V): -2.465 -0.431 ----- ----- ----- 0.176 RESID 23 (C): 3.598 0.149 ----- ----- ----- 0.722 RESID 24 (C): -3.256 0.183 ----- ----- ----- -0.635 RESID 25 (R): 3.235 -0.630 ----- ----- ----- 0.229 RESID 26 (D): 0.289 -0.156 ----- ----- ----- 0.545 RESID 27 (L): 0.035 0.045 ----- ----- ----- -0.153 RESID 28 (S): 2.638 0.176 ----- ----- ----- -0.306 RESID 29 (G): 2.493 ----- ----- ----- ----- 0.816 RESID 30 (R): 5.139 -0.407 ----- ----- ----- -1.014 RESID 31 (C): 4.044 -0.543 ----- ----- ----- 0.546 RESID 32 (V): 2.152 0.283 ----- ----- ----- -0.686 RESID 33 (P): ----- 0.537 ----- ----- ----- ----- RESID 34 (Y): -2.022 0.047 ----- ----- ----- -0.335 RESID 35 (V): 3.336 -0.852 ----- ----- ----- -0.695 RESID 36 (D): 1.575 -0.572 ----- ----- ----- 0.355 RESID 37 (A): -4.327 0.080 ----- ----- ----- -0.674 RESID 38 (E): 1.020 0.144 ----- ----- ----- 0.460 RESID 39 (Q): -1.542 -0.309 ----- ----- ----- -0.163 RESID 40 (K): 0.828 0.234 ----- ----- ----- -0.055 RESID 41 (N): -4.114 -0.488 ----- ----- ----- -0.141 RESID 42 (L): 1.361 -0.221 ----- ----- ----- 0.566 RESID 43 (F): -0.082 0.968 ----- ----- ----- 0.068 RESID 44 (L): -1.140 -0.356 ----- ----- ----- -0.106 RESID 45 (R): 0.713 -0.590 ----- ----- ----- -0.163 RESID 46 (K): 2.125 -0.457 ----- ----- ----- -0.085 RESID 47 (G): 7.453 ----- ----- ----- ----- 0.479 RESID 48 (K): 0.413 -0.251 ----- ----- ----- -0.152 RESID 49 (P): ----- 0.197 ----- ----- ----- ----- RESID 50 (C): -3.481 0.236 ----- ----- ----- -0.362 RESID 51 (T): -1.601 -0.266 ----- ----- ----- -0.809 RESID 52 (V): -6.419 0.083 ----- ----- ----- -1.038 RESID 53 (G): 0.893 ----- ----- ----- ----- -0.883 RESID 54 (F): 7.315 -0.203 ----- ----- ----- 1.142 RESID 55 (C): 3.524 -0.699 ----- ----- ----- 0.516 RESID 56 (D): 7.119 -0.161 ----- ----- ----- 0.338 RESID 57 (M): -1.996 -0.197 ----- ----- ----- -0.116 RESID 58 (N): 3.099 0.054 ----- ----- ----- -0.085 RESID 59 (G): 1.487 ----- ----- ----- ----- -0.655 RESID 60 (K): 3.226 -0.277 ----- ----- ----- -0.709 RESID 61 (C): 6.196 -1.005 ----- ----- ----- 0.098 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 55 Average Difference: -0.755 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 64 Average Difference: 0.091 +/- 0.380 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: 0.647 ppm Count: 3 Average Difference: -0.181 +/- 0.761 ppm DATA CS_STAT_INFO CB RMS: 0.792 ppm Count: 3 Average Difference: 0.735 +/- 0.361 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 56 Average Difference: 0.043 +/- 0.573 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): N 116.766 116.766 119.945 -3.179 RESID 2 (C): HA 3.571 3.571 4.065 -0.494 RESID 2 (C): H 8.485 8.485 9.185 -0.700 RESID 3 (E): N 124.348 124.348 120.525 3.823 RESID 3 (E): HA 3.963 3.963 4.178 -0.215 RESID 3 (E): H 9.345 9.345 8.357 0.988 RESID 4 (R): N 119.167 119.167 118.009 1.158 RESID 4 (R): HA 3.959 3.959 4.331 -0.372 RESID 4 (R): H 8.390 8.390 8.533 -0.143 RESID 5 (E): N 114.022 114.022 119.378 -5.356 RESID 5 (E): HA 4.231 4.231 4.124 0.107 RESID 5 (E): H 8.309 8.309 8.239 0.070 RESID 6 (Q): N 113.489 113.489 116.861 -3.372 RESID 6 (Q): HA 4.545 4.545 4.504 0.041 RESID 6 (Q): H 7.210 7.210 7.743 -0.533 RESID 7 (Q): N 114.953 114.953 113.129 1.824 RESID 7 (Q): HA 4.090 4.090 4.154 -0.064 RESID 7 (Q): H 7.454 7.454 8.114 -0.660 RESID 8 (L): N 118.695 118.695 118.133 0.562 RESID 8 (L): HA 4.713 4.713 4.600 0.113 RESID 8 (L): H 7.414 7.414 7.847 -0.433 RESID 9 (E): HA 4.308 4.308 4.565 -0.257 RESID 9 (E): CA 55.627 55.627 55.394 0.233 RESID 9 (E): CB 31.778 31.778 32.224 -0.446 RESID 9 (E): H 8.250 8.250 8.572 -0.322 RESID 10 (S): N 120.943 120.943 119.474 1.469 RESID 10 (S): HA 5.063 5.063 4.685 0.378 RESID 10 (S): H 8.886 8.886 8.545 0.341 RESID 11 (C): N 118.295 118.295 118.391 -0.096 RESID 11 (C): HA 4.843 4.843 4.897 -0.054 RESID 11 (C): H 8.094 8.094 8.715 -0.621 RESID 12 (A): N 123.087 123.087 121.803 1.284 RESID 12 (A): HA 4.794 4.794 4.695 0.099 RESID 12 (A): H 8.419 8.419 8.210 0.209 RESID 13 (C): N 123.511 123.511 123.832 -0.321 RESID 13 (C): HA 4.203 4.203 4.392 -0.189 RESID 13 (C): H 9.174 9.174 8.540 0.634 RESID 14 (N): N 118.292 118.292 121.228 -2.936 RESID 14 (N): HA 4.513 4.513 4.413 0.100 RESID 14 (N): H 8.290 8.290 8.590 -0.300 RESID 15 (E): N 119.065 119.065 118.184 0.881 RESID 15 (E): HA 4.472 4.472 4.279 0.193 RESID 15 (E): H 8.197 8.197 7.901 0.296 RESID 16 (T): HA 3.823 3.823 4.021 -0.198 RESID 16 (T): CA 67.200 67.200 66.806 0.394 RESID 16 (T): CB 68.382 68.382 68.853 -0.471 RESID 17 (D): HA 4.482 4.482 4.444 0.038 RESID 17 (D): CA 56.483 56.483 57.240 -0.757 RESID 17 (D): CB 40.004 40.004 41.004 -1.000 RESID 18 (N): N 114.925 114.925 116.433 -1.508 RESID 18 (N): HA 4.974 4.974 4.650 0.324 RESID 18 (N): H 7.606 7.606 8.980 -1.374 RESID 19 (S): N 115.866 115.866 115.754 0.112 RESID 19 (S): HA 4.209 4.209 4.408 -0.199 RESID 19 (S): H 7.702 7.702 7.659 0.043 RESID 20 (C): N 118.266 118.266 120.303 -2.037 RESID 20 (C): HA 4.978 4.978 4.662 0.316 RESID 20 (C): H 8.811 8.811 7.625 1.186 RESID 21 (K): N 120.561 120.561 120.329 0.232 RESID 21 (K): HA 5.112 5.112 5.252 -0.140 RESID 21 (K): H 7.715 7.715 7.345 0.370 RESID 22 (V): N 119.640 119.640 123.799 -4.159 RESID 22 (V): HA 3.755 3.755 3.855 -0.100 RESID 22 (V): H 8.422 8.422 8.165 0.257 RESID 23 (C): N 129.569 129.569 125.897 3.672 RESID 23 (C): HA 5.401 5.401 5.236 0.165 RESID 23 (C): H 9.030 9.030 8.241 0.789 RESID 24 (C): N 116.307 116.307 120.460 -4.153 RESID 24 (C): HA 5.390 5.390 5.725 -0.335 RESID 24 (C): H 8.746 8.746 9.458 -0.712 RESID 25 (R): N 125.239 125.239 119.773 5.466 RESID 25 (R): HA 4.933 4.933 5.684 -0.751 RESID 25 (R): H 9.219 9.219 8.897 0.322 RESID 26 (D): N 125.707 125.707 119.972 5.735 RESID 26 (D): HA 4.691 4.691 4.774 -0.083 RESID 26 (D): H 8.825 8.825 8.255 0.570 RESID 27 (L): N 117.682 117.682 116.871 0.811 RESID 27 (L): HA 4.163 4.163 4.277 -0.114 RESID 27 (L): H 8.238 8.238 8.447 -0.209 RESID 28 (S): N 115.328 115.328 112.055 3.273 RESID 28 (S): HA 4.550 4.550 4.489 0.061 RESID 28 (S): H 8.413 8.413 8.864 -0.451 RESID 29 (G): N 110.481 110.481 108.967 1.514 RESID 29 (G): H 8.296 8.296 7.713 0.583 RESID 30 (R): N 123.895 123.895 119.724 4.171 RESID 30 (R): HA 4.268 4.268 4.660 -0.392 RESID 30 (R): H 8.180 8.180 9.294 -1.114 RESID 31 (C): N 124.749 124.749 120.381 4.368 RESID 31 (C): HA 4.838 4.838 4.989 -0.151 RESID 31 (C): H 9.030 9.030 8.549 0.481 RESID 32 (V): N 125.179 125.179 122.864 2.315 RESID 32 (V): HA 5.056 5.056 4.758 0.298 RESID 32 (V): H 8.634 8.634 9.377 -0.743 RESID 33 (P): HA 5.105 5.105 4.571 0.534 RESID 34 (Y): N 125.935 125.935 127.798 -1.863 RESID 34 (Y): HA 4.419 4.419 4.380 0.039 RESID 34 (Y): H 8.900 8.900 9.150 -0.250 RESID 35 (V): N 128.155 128.155 125.092 3.063 RESID 35 (V): HA 4.179 4.179 4.997 -0.818 RESID 35 (V): H 7.347 7.347 7.489 -0.142 RESID 36 (D): N 125.146 125.146 124.387 0.759 RESID 36 (D): HA 4.355 4.355 4.570 -0.215 RESID 36 (D): H 8.367 8.367 8.493 -0.126 RESID 37 (A): N 119.166 119.166 124.739 -5.573 RESID 37 (A): HA 4.127 4.127 4.032 0.095 RESID 37 (A): H 8.215 8.215 8.762 -0.547 RESID 38 (E): N 117.714 117.714 117.794 -0.080 RESID 38 (E): HA 4.377 4.377 4.351 0.026 RESID 38 (E): H 8.253 8.253 8.539 -0.286 RESID 39 (Q): N 112.433 112.433 113.385 -0.952 RESID 39 (Q): HA 3.574 3.574 3.873 -0.299 RESID 39 (Q): H 8.145 8.145 8.309 -0.164 RESID 40 (K): N 120.092 120.092 118.697 1.395 RESID 40 (K): HA 4.502 4.502 4.372 0.130 RESID 40 (K): H 8.436 8.436 8.084 0.352 RESID 41 (N): N 115.767 115.767 119.680 -3.913 RESID 41 (N): HA 4.925 4.925 5.062 -0.137 RESID 41 (N): H 8.151 8.151 8.559 -0.408 RESID 42 (L): N 121.155 121.155 121.305 -0.150 RESID 42 (L): HA 4.320 4.320 4.738 -0.418 RESID 42 (L): H 9.130 9.130 8.712 0.418 RESID 43 (F): N 120.509 120.509 120.896 -0.387 RESID 43 (F): HA 5.465 5.465 5.173 0.292 RESID 43 (F): H 8.406 8.406 8.709 -0.303 RESID 44 (L): N 120.978 120.978 122.630 -1.652 RESID 44 (L): HA 4.278 4.278 3.941 0.337 RESID 44 (L): H 8.427 8.427 8.854 -0.427 RESID 45 (R): N 120.074 120.074 118.892 1.182 RESID 45 (R): HA 4.044 4.044 4.440 -0.396 RESID 45 (R): H 8.291 8.291 8.205 0.086 RESID 46 (K): N 121.707 121.707 118.020 3.687 RESID 46 (K): HA 3.808 3.808 4.915 -1.107 RESID 46 (K): H 8.110 8.110 8.317 -0.207 RESID 47 (G): N 114.992 114.992 114.075 0.917 RESID 47 (G): H 9.514 9.514 9.424 0.090 RESID 48 (K): N 122.565 122.565 119.859 2.706 RESID 48 (K): HA 4.584 4.584 4.900 -0.316 RESID 48 (K): H 7.855 7.855 7.660 0.195 RESID 49 (P): HA 4.509 4.509 4.936 -0.427 RESID 50 (C): N 118.602 118.602 123.056 -4.454 RESID 50 (C): HA 4.939 4.939 4.880 0.059 RESID 50 (C): H 8.274 8.274 8.759 -0.485 RESID 51 (T): N 112.483 112.483 115.379 -2.896 RESID 51 (T): HA 3.798 3.798 4.085 -0.287 RESID 51 (T): H 7.498 7.498 8.218 -0.720 RESID 52 (V): N 108.404 108.404 118.953 -10.549 RESID 52 (V): HA 4.603 4.603 4.154 0.449 RESID 52 (V): H 6.672 6.672 8.056 -1.384 RESID 53 (G): N 109.222 109.222 107.734 1.488 RESID 53 (G): H 6.481 6.481 7.493 -1.012 RESID 54 (F): N 127.065 127.065 118.023 9.042 RESID 54 (F): HA 5.128 5.128 5.630 -0.502 RESID 54 (F): H 9.314 9.314 7.896 1.419 RESID 55 (C): N 121.901 121.901 121.388 0.513 RESID 55 (C): HA 5.121 5.121 5.279 -0.158 RESID 55 (C): H 9.375 9.375 9.062 0.313 RESID 56 (D): N 127.032 127.032 124.202 2.830 RESID 56 (D): HA 4.785 4.785 5.144 -0.359 RESID 56 (D): H 9.135 9.135 8.849 0.286 RESID 57 (M): N 113.781 113.781 117.800 -4.019 RESID 57 (M): HA 4.405 4.405 4.501 -0.096 RESID 57 (M): H 8.246 8.246 8.645 -0.399 RESID 58 (N): N 118.453 118.453 115.866 2.587 RESID 58 (N): HA 4.651 4.651 4.488 0.163 RESID 58 (N): H 8.678 8.678 7.804 0.874 RESID 59 (G): N 107.488 107.488 108.414 -0.926 RESID 59 (G): H 7.820 7.820 8.303 -0.483 RESID 60 (K): N 123.743 123.743 118.654 5.089 RESID 60 (K): HA 4.414 4.414 4.771 -0.357 RESID 60 (K): H 8.471 8.471 7.458 1.013 RESID 61 (C): N 124.711 124.711 122.039 2.672 RESID 61 (C): HA 4.599 4.599 5.363 -0.764 RESID 61 (C): H 8.613 8.613 8.735 -0.122 N HA C CA CB H RESID 3 (E): 3.823 -0.215 ----- ----- ----- 0.988 RESID 4 (R): 1.158 -0.372 ----- ----- ----- -0.143 RESID 5 (E): -5.356 0.107 ----- ----- ----- 0.070 RESID 6 (Q): -3.372 0.041 ----- ----- ----- -0.533 RESID 7 (Q): 1.824 -0.064 ----- ----- ----- -0.660 RESID 8 (L): 0.562 0.113 ----- ----- ----- -0.433 RESID 9 (E): ----- -0.257 ----- 0.233 -0.446 -0.322 RESID 10 (S): 1.469 0.378 ----- ----- ----- 0.341 RESID 11 (C): -0.096 -0.054 ----- ----- ----- -0.621 RESID 12 (A): 1.284 0.099 ----- ----- ----- 0.209 RESID 13 (C): -0.321 -0.189 ----- ----- ----- 0.634 RESID 14 (N): -2.936 0.100 ----- ----- ----- -0.300 RESID 15 (E): 0.881 0.193 ----- ----- ----- 0.296 RESID 16 (T): ----- -0.198 ----- 0.394 -0.471 ----- RESID 17 (D): ----- 0.038 ----- -0.757 -1.000 ----- RESID 18 (N): -1.508 0.324 ----- ----- ----- -1.374 RESID 19 (S): 0.112 -0.199 ----- ----- ----- 0.043 RESID 20 (C): -2.037 0.316 ----- ----- ----- 1.186 RESID 21 (K): 0.232 -0.140 ----- ----- ----- 0.370 RESID 22 (V): -4.159 -0.100 ----- ----- ----- 0.257 RESID 23 (C): 3.672 0.165 ----- ----- ----- 0.789 RESID 24 (C): -4.153 -0.335 ----- ----- ----- -0.712 RESID 25 (R): 5.466 -0.751 ----- ----- ----- 0.322 RESID 26 (D): 5.735 -0.083 ----- ----- ----- 0.570 RESID 27 (L): 0.811 -0.114 ----- ----- ----- -0.209 RESID 28 (S): 3.273 0.061 ----- ----- ----- -0.451 RESID 29 (G): 1.514 ----- ----- ----- ----- 0.583 RESID 30 (R): 4.171 -0.392 ----- ----- ----- -1.114 RESID 31 (C): 4.368 -0.151 ----- ----- ----- 0.481 RESID 32 (V): 2.315 0.298 ----- ----- ----- -0.743 RESID 33 (P): ----- 0.534 ----- ----- ----- ----- RESID 34 (Y): -1.863 0.039 ----- ----- ----- -0.250 RESID 35 (V): 3.063 -0.818 ----- ----- ----- -0.142 RESID 36 (D): 0.759 -0.215 ----- ----- ----- -0.126 RESID 37 (A): -5.573 0.095 ----- ----- ----- -0.547 RESID 38 (E): -0.080 0.026 ----- ----- ----- -0.286 RESID 39 (Q): -0.952 -0.299 ----- ----- ----- -0.164 RESID 40 (K): 1.395 0.130 ----- ----- ----- 0.352 RESID 41 (N): -3.913 -0.137 ----- ----- ----- -0.408 RESID 42 (L): -0.150 -0.418 ----- ----- ----- 0.418 RESID 43 (F): -0.387 0.292 ----- ----- ----- -0.303 RESID 44 (L): -1.652 0.337 ----- ----- ----- -0.427 RESID 45 (R): 1.182 -0.396 ----- ----- ----- 0.086 RESID 46 (K): 3.687 -1.107 ----- ----- ----- -0.207 RESID 47 (G): 0.917 ----- ----- ----- ----- 0.090 RESID 48 (K): 2.706 -0.316 ----- ----- ----- 0.195 RESID 49 (P): ----- -0.427 ----- ----- ----- ----- RESID 50 (C): -4.454 0.059 ----- ----- ----- -0.485 RESID 51 (T): -2.896 -0.287 ----- ----- ----- -0.720 RESID 52 (V): -10.549 0.449 ----- ----- ----- -1.384 RESID 53 (G): 1.488 ----- ----- ----- ----- -1.012 RESID 54 (F): 9.042 -0.502 ----- ----- ----- 1.419 RESID 55 (C): 0.513 -0.158 ----- ----- ----- 0.313 RESID 56 (D): 2.830 -0.359 ----- ----- ----- 0.286 RESID 57 (M): -4.019 -0.096 ----- ----- ----- -0.399 RESID 58 (N): 2.587 0.163 ----- ----- ----- 0.874 RESID 59 (G): -0.926 ----- ----- ----- ----- -0.483 RESID 60 (K): 5.089 -0.357 ----- ----- ----- 1.013 RESID 61 (C): 2.672 -0.764 ----- ----- ----- -0.122 DATA CS_STAT_INFO N RMS: 3.393 ppm Count: 55 Average Difference: -0.292 +/- 3.411 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 64 Average Difference: 0.095 +/- 0.371 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: 0.511 ppm Count: 3 Average Difference: 0.043 +/- 0.624 ppm DATA CS_STAT_INFO CB RMS: 0.688 ppm Count: 3 Average Difference: 0.639 +/- 0.313 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 56 Average Difference: 0.064 +/- 0.610 ppm