For BMRB entry 19902: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 109.492 -1.892 RESID 2 (G): CA 43.600 43.600 47.145 -3.545 RESID 2 (G): H 8.774 8.774 8.402 0.372 RESID 3 (L): N 121.400 121.400 121.611 -0.211 RESID 3 (L): HA 4.211 4.211 4.217 -0.006 RESID 3 (L): CA 54.200 54.200 57.165 -2.965 RESID 3 (L): CB 39.600 39.600 41.657 -2.057 RESID 3 (L): H 8.093 8.093 8.120 -0.027 RESID 4 (L): N 117.300 117.300 119.765 -2.465 RESID 4 (L): HA 4.166 4.166 4.077 0.089 RESID 4 (L): CA 54.000 54.000 57.487 -3.487 RESID 4 (L): CB 39.000 39.000 41.665 -2.665 RESID 4 (L): H 7.923 7.923 7.810 0.113 RESID 5 (S): N 113.900 113.900 113.095 0.805 RESID 5 (S): HA 4.262 4.262 4.279 -0.017 RESID 5 (S): CA 57.300 57.300 59.659 -2.359 RESID 5 (S): CB 60.700 60.700 62.705 -2.005 RESID 5 (S): H 7.884 7.884 7.916 -0.032 RESID 6 (Y): N 121.300 121.300 123.403 -2.103 RESID 6 (Y): HA 4.393 4.393 4.284 0.109 RESID 6 (Y): CA 57.200 57.200 60.477 -3.277 RESID 6 (Y): CB 36.000 36.000 39.267 -3.267 RESID 6 (Y): H 7.888 7.888 7.551 0.337 RESID 7 (G): N 107.100 107.100 103.867 3.233 RESID 7 (G): CA 43.600 43.600 44.779 -1.179 RESID 7 (G): H 8.291 8.291 7.926 0.365 RESID 8 (A): N 122.500 122.500 122.384 0.116 RESID 8 (A): HA 4.179 4.179 4.332 -0.153 RESID 8 (A): CA 51.200 51.200 53.072 -1.872 RESID 8 (A): CB 16.300 16.300 19.317 -3.017 RESID 8 (A): H 7.976 7.976 7.929 0.047 RESID 9 (G): N 106.300 106.300 105.312 0.988 RESID 9 (G): CA 43.500 43.500 44.729 -1.229 RESID 9 (G): H 8.243 8.243 7.896 0.347 RESID 10 (V): N 118.900 118.900 120.993 -2.093 RESID 10 (V): HA 3.963 3.963 3.792 0.171 RESID 10 (V): CA 61.300 61.300 64.942 -3.642 RESID 10 (V): CB 29.600 29.600 31.598 -1.998 RESID 11 (A): N 121.900 121.900 120.107 1.793 RESID 11 (A): HA 4.208 4.208 4.611 -0.403 RESID 11 (A): CA 50.700 50.700 53.938 -3.238 RESID 11 (A): CB 16.400 16.400 18.660 -2.260 RESID 11 (A): H 8.001 8.001 8.003 -0.002 RESID 12 (S): N 111.600 111.600 112.961 -1.361 RESID 12 (S): HA 4.403 4.403 4.374 0.029 RESID 12 (S): CA 56.100 56.100 60.168 -4.068 RESID 12 (S): CB 61.400 61.400 63.026 -1.626 RESID 12 (S): H 7.712 7.712 8.193 -0.481 RESID 13 (L): N 123.300 123.300 122.624 0.676 RESID 13 (L): HA 4.488 4.488 4.773 -0.285 RESID 13 (L): CA 52.500 52.500 57.591 -5.091 RESID 13 (L): CB 38.900 38.900 40.626 -1.726 RESID 13 (L): H 7.875 7.875 7.588 0.287 RESID 14 (P): HA 4.462 4.462 4.177 0.285 RESID 14 (P): CA 61.900 61.900 66.544 -4.644 RESID 14 (P): CB 28.500 28.500 31.239 -2.739 RESID 15 (L): N 117.900 117.900 117.300 0.600 RESID 15 (L): HA 4.079 4.079 4.007 0.072 RESID 15 (L): CA 54.800 54.800 57.725 -2.925 RESID 15 (L): CB 39.500 39.500 41.552 -2.052 RESID 15 (L): H 7.910 7.910 7.398 0.512 RESID 16 (L): N 118.300 118.300 119.320 -1.020 RESID 16 (L): HA 4.050 4.050 3.943 0.107 RESID 16 (L): CA 54.600 54.600 57.823 -3.223 RESID 16 (L): CB 38.900 38.900 40.526 -1.626 RESID 16 (L): H 8.114 8.114 7.750 0.364 RESID 17 (N): N 116.100 116.100 118.926 -2.826 RESID 17 (N): HA 4.450 4.450 4.451 -0.001 RESID 17 (N): CA 52.900 52.900 56.446 -3.546 RESID 17 (N): CB 35.800 35.800 38.690 -2.890 RESID 17 (N): H 8.068 8.068 8.337 -0.269 RESID 18 (V): N 117.700 117.700 120.060 -2.360 RESID 18 (V): HA 3.920 3.920 3.798 0.122 RESID 18 (V): CA 61.900 61.900 65.477 -3.577 RESID 18 (V): CB 29.500 29.500 31.908 -2.408 RESID 19 (I): N 116.700 116.700 119.726 -3.026 RESID 19 (I): HA 3.990 3.990 3.822 0.168 RESID 19 (I): CA 60.100 60.100 63.096 -2.996 RESID 19 (I): CB 36.000 36.000 38.147 -2.147 N HA C CA CB H RESID 3 (L): -0.211 -0.006 ----- -2.965 -2.057 -0.027 RESID 4 (L): -2.465 0.089 ----- -3.487 -2.665 0.113 RESID 5 (S): 0.805 -0.017 ----- -2.359 -2.005 -0.032 RESID 6 (Y): -2.103 0.109 ----- -3.277 -3.267 0.337 RESID 7 (G): 3.233 ----- ----- -1.179 ----- 0.365 RESID 8 (A): 0.116 -0.153 ----- -1.872 -3.017 0.047 RESID 9 (G): 0.988 ----- ----- -1.229 ----- 0.347 RESID 10 (V): -2.093 0.171 ----- -3.642 -1.998 ----- RESID 11 (A): 1.793 -0.403 ----- -3.238 -2.260 -0.002 RESID 12 (S): -1.361 0.029 ----- -4.068 -1.626 -0.481 RESID 13 (L): 0.676 -0.285 ----- -5.091 -1.726 0.287 RESID 14 (P): ----- 0.285 ----- -4.644 -2.739 ----- RESID 15 (L): 0.600 0.072 ----- -2.925 -2.052 0.512 RESID 16 (L): -1.020 0.107 ----- -3.223 -1.626 0.364 RESID 17 (N): -2.826 -0.001 ----- -3.546 -2.890 -0.269 RESID 18 (V): -2.360 0.122 ----- -3.577 -2.408 ----- RESID 19 (I): -3.026 0.168 ----- -2.996 -2.147 ----- DATA CS_STAT_INFO N RMS: 1.882 ppm Count: 17 Average Difference: 0.656 +/- 1.819 ppm DATA CS_STAT_INFO HA RMS: 0.153 ppm Count: 21 Average Difference: -0.028 +/- 0.154 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: 3.311 ppm Count: 18 Average Difference: 3.159 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 2.352 ppm Count: 15 Average Difference: 2.299 +/- 0.514 ppm DATA CS_STAT_INFO HN RMS: 0.305 ppm Count: 14 Average Difference: -0.138 +/- 0.282 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.706 -0.106 RESID 2 (G): CA 43.600 43.600 44.861 -1.262 RESID 2 (G): H 8.774 8.774 7.996 0.778 RESID 3 (L): N 121.400 121.400 121.639 -0.239 RESID 3 (L): HA 4.211 4.211 4.586 -0.375 RESID 3 (L): CA 54.200 54.200 55.217 -1.017 RESID 3 (L): CB 39.600 39.600 42.213 -2.613 RESID 3 (L): H 8.093 8.093 8.070 0.023 RESID 4 (L): N 117.300 117.300 120.690 -3.390 RESID 4 (L): HA 4.166 4.166 4.056 0.110 RESID 4 (L): CA 54.000 54.000 57.728 -3.728 RESID 4 (L): CB 39.000 39.000 41.489 -2.489 RESID 4 (L): H 7.923 7.923 7.933 -0.010 RESID 5 (S): N 113.900 113.900 112.739 1.161 RESID 5 (S): HA 4.262 4.262 4.283 -0.021 RESID 5 (S): CA 57.300 57.300 60.582 -3.282 RESID 5 (S): CB 60.700 60.700 62.822 -2.122 RESID 5 (S): H 7.884 7.884 7.937 -0.053 RESID 6 (Y): N 121.300 121.300 123.180 -1.880 RESID 6 (Y): HA 4.393 4.393 4.366 0.027 RESID 6 (Y): CA 57.200 57.200 59.727 -2.527 RESID 6 (Y): CB 36.000 36.000 38.921 -2.921 RESID 6 (Y): H 7.888 7.888 7.892 -0.004 RESID 7 (G): N 107.100 107.100 104.833 2.267 RESID 7 (G): CA 43.600 43.600 44.304 -0.704 RESID 7 (G): H 8.291 8.291 8.650 -0.359 RESID 8 (A): N 122.500 122.500 123.702 -1.202 RESID 8 (A): HA 4.179 4.179 4.117 0.062 RESID 8 (A): CA 51.200 51.200 52.081 -0.881 RESID 8 (A): CB 16.300 16.300 16.756 -0.456 RESID 8 (A): H 7.976 7.976 7.193 0.783 RESID 9 (G): N 106.300 106.300 110.376 -4.076 RESID 9 (G): CA 43.500 43.500 46.024 -2.524 RESID 9 (G): H 8.243 8.243 8.906 -0.663 RESID 10 (V): N 118.900 118.900 120.421 -1.521 RESID 10 (V): HA 3.963 3.963 3.754 0.209 RESID 10 (V): CA 61.300 61.300 64.534 -3.234 RESID 10 (V): CB 29.600 29.600 31.503 -1.903 RESID 11 (A): N 121.900 121.900 119.617 2.283 RESID 11 (A): HA 4.208 4.208 4.089 0.119 RESID 11 (A): CA 50.700 50.700 53.933 -3.233 RESID 11 (A): CB 16.400 16.400 18.312 -1.912 RESID 11 (A): H 8.001 8.001 8.070 -0.069 RESID 12 (S): N 111.600 111.600 112.894 -1.294 RESID 12 (S): HA 4.403 4.403 4.282 0.121 RESID 12 (S): CA 56.100 56.100 60.777 -4.677 RESID 12 (S): CB 61.400 61.400 62.814 -1.414 RESID 12 (S): H 7.712 7.712 8.292 -0.580 RESID 13 (L): N 123.300 123.300 122.436 0.864 RESID 13 (L): HA 4.488 4.488 4.653 -0.165 RESID 13 (L): CA 52.500 52.500 58.069 -5.569 RESID 13 (L): CB 38.900 38.900 40.276 -1.376 RESID 13 (L): H 7.875 7.875 7.318 0.557 RESID 14 (P): HA 4.462 4.462 4.172 0.290 RESID 14 (P): CA 61.900 61.900 66.399 -4.499 RESID 14 (P): CB 28.500 28.500 31.210 -2.710 RESID 15 (L): N 117.900 117.900 117.309 0.591 RESID 15 (L): HA 4.079 4.079 3.974 0.105 RESID 15 (L): CA 54.800 54.800 57.796 -2.996 RESID 15 (L): CB 39.500 39.500 41.540 -2.040 RESID 15 (L): H 7.910 7.910 7.340 0.570 RESID 16 (L): N 118.300 118.300 118.972 -0.672 RESID 16 (L): HA 4.050 4.050 3.885 0.165 RESID 16 (L): CA 54.600 54.600 58.313 -3.713 RESID 16 (L): CB 38.900 38.900 41.161 -2.261 RESID 16 (L): H 8.114 8.114 7.827 0.287 RESID 17 (N): N 116.100 116.100 118.196 -2.096 RESID 17 (N): HA 4.450 4.450 4.440 0.010 RESID 17 (N): CA 52.900 52.900 56.383 -3.483 RESID 17 (N): CB 35.800 35.800 38.784 -2.984 RESID 17 (N): H 8.068 8.068 8.029 0.039 RESID 18 (V): N 117.700 117.700 119.503 -1.803 RESID 18 (V): HA 3.920 3.920 3.788 0.132 RESID 18 (V): CA 61.900 61.900 65.355 -3.455 RESID 18 (V): CB 29.500 29.500 31.808 -2.308 RESID 19 (I): N 116.700 116.700 119.812 -3.112 RESID 19 (I): HA 3.990 3.990 3.839 0.151 RESID 19 (I): CA 60.100 60.100 63.331 -3.231 RESID 19 (I): CB 36.000 36.000 38.290 -2.290 N HA C CA CB H RESID 3 (L): -0.239 -0.375 ----- -1.017 -2.613 0.023 RESID 4 (L): -3.390 0.110 ----- -3.728 -2.489 -0.010 RESID 5 (S): 1.161 -0.021 ----- -3.282 -2.122 -0.053 RESID 6 (Y): -1.880 0.027 ----- -2.527 -2.921 -0.004 RESID 7 (G): 2.267 ----- ----- -0.704 ----- -0.359 RESID 8 (A): -1.202 0.062 ----- -0.881 -0.456 0.783 RESID 9 (G): -4.076 ----- ----- -2.524 ----- -0.663 RESID 10 (V): -1.521 0.209 ----- -3.234 -1.903 ----- RESID 11 (A): 2.283 0.119 ----- -3.233 -1.912 -0.069 RESID 12 (S): -1.294 0.121 ----- -4.677 -1.414 -0.580 RESID 13 (L): 0.864 -0.165 ----- -5.569 -1.376 0.557 RESID 14 (P): ----- 0.290 ----- -4.499 -2.710 ----- RESID 15 (L): 0.591 0.105 ----- -2.996 -2.040 0.570 RESID 16 (L): -0.672 0.165 ----- -3.713 -2.261 0.287 RESID 17 (N): -2.096 0.010 ----- -3.483 -2.984 0.039 RESID 18 (V): -1.803 0.132 ----- -3.455 -2.308 ----- RESID 19 (I): -3.112 0.151 ----- -3.231 -2.290 ----- DATA CS_STAT_INFO N RMS: 1.996 ppm Count: 17 Average Difference: 0.837 +/- 1.868 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 21 Average Difference: -0.093 +/- 0.185 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: 3.272 ppm Count: 18 Average Difference: 3.001 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 2.214 ppm Count: 15 Average Difference: 2.120 +/- 0.661 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 14 Average Difference: -0.093 +/- 0.458 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.737 -0.137 RESID 2 (G): CA 43.600 43.600 44.900 -1.300 RESID 2 (G): H 8.774 8.774 8.072 0.702 RESID 3 (L): N 121.400 121.400 121.724 -0.324 RESID 3 (L): HA 4.211 4.211 4.246 -0.035 RESID 3 (L): CA 54.200 54.200 57.004 -2.804 RESID 3 (L): CB 39.600 39.600 41.698 -2.098 RESID 3 (L): H 8.093 8.093 8.011 0.082 RESID 4 (L): N 117.300 117.300 119.873 -2.573 RESID 4 (L): HA 4.166 4.166 3.990 0.176 RESID 4 (L): CA 54.000 54.000 57.828 -3.828 RESID 4 (L): CB 39.000 39.000 41.117 -2.117 RESID 4 (L): H 7.923 7.923 8.157 -0.234 RESID 5 (S): N 113.900 113.900 114.066 -0.166 RESID 5 (S): HA 4.262 4.262 4.080 0.182 RESID 5 (S): CA 57.300 57.300 61.492 -4.192 RESID 5 (S): CB 60.700 60.700 62.633 -1.933 RESID 5 (S): H 7.884 7.884 7.826 0.058 RESID 6 (Y): N 121.300 121.300 120.852 0.448 RESID 6 (Y): HA 4.393 4.393 4.336 0.057 RESID 6 (Y): CA 57.200 57.200 60.137 -2.937 RESID 6 (Y): CB 36.000 36.000 38.721 -2.721 RESID 6 (Y): H 7.888 7.888 7.386 0.502 RESID 7 (G): N 107.100 107.100 104.550 2.550 RESID 7 (G): CA 43.600 43.600 44.093 -0.493 RESID 7 (G): H 8.291 8.291 8.154 0.137 RESID 8 (A): N 122.500 122.500 122.212 0.288 RESID 8 (A): HA 4.179 4.179 4.169 0.010 RESID 8 (A): CA 51.200 51.200 54.127 -2.927 RESID 8 (A): CB 16.300 16.300 19.079 -2.779 RESID 8 (A): H 7.976 7.976 7.178 0.798 RESID 9 (G): N 106.300 106.300 103.407 2.893 RESID 9 (G): CA 43.500 43.500 45.334 -1.834 RESID 9 (G): H 8.243 8.243 8.053 0.190 RESID 10 (V): N 118.900 118.900 120.152 -1.252 RESID 10 (V): HA 3.963 3.963 3.846 0.117 RESID 10 (V): CA 61.300 61.300 64.947 -3.647 RESID 10 (V): CB 29.600 29.600 30.776 -1.176 RESID 11 (A): N 121.900 121.900 120.109 1.791 RESID 11 (A): HA 4.208 4.208 4.307 -0.099 RESID 11 (A): CA 50.700 50.700 52.441 -1.741 RESID 11 (A): CB 16.400 16.400 17.860 -1.460 RESID 11 (A): H 8.001 8.001 8.159 -0.158 RESID 12 (S): N 111.600 111.600 113.824 -2.224 RESID 12 (S): HA 4.403 4.403 4.538 -0.135 RESID 12 (S): CA 56.100 56.100 59.035 -2.935 RESID 12 (S): CB 61.400 61.400 63.529 -2.129 RESID 12 (S): H 7.712 7.712 7.736 -0.024 RESID 13 (L): N 123.300 123.300 121.458 1.842 RESID 13 (L): HA 4.488 4.488 4.654 -0.166 RESID 13 (L): CA 52.500 52.500 57.466 -4.966 RESID 13 (L): CB 38.900 38.900 41.103 -2.203 RESID 13 (L): H 7.875 7.875 7.628 0.247 RESID 14 (P): HA 4.462 4.462 4.229 0.233 RESID 14 (P): CA 61.900 61.900 66.575 -4.675 RESID 14 (P): CB 28.500 28.500 31.251 -2.751 RESID 15 (L): N 117.900 117.900 116.781 1.119 RESID 15 (L): HA 4.079 4.079 4.048 0.031 RESID 15 (L): CA 54.800 54.800 57.838 -3.038 RESID 15 (L): CB 39.500 39.500 41.622 -2.122 RESID 15 (L): H 7.910 7.910 8.125 -0.215 RESID 16 (L): N 118.300 118.300 118.742 -0.442 RESID 16 (L): HA 4.050 4.050 3.891 0.159 RESID 16 (L): CA 54.600 54.600 57.955 -3.355 RESID 16 (L): CB 38.900 38.900 41.253 -2.353 RESID 16 (L): H 8.114 8.114 7.591 0.523 RESID 17 (N): N 116.100 116.100 118.711 -2.611 RESID 17 (N): HA 4.450 4.450 4.482 -0.032 RESID 17 (N): CA 52.900 52.900 56.204 -3.304 RESID 17 (N): CB 35.800 35.800 38.401 -2.601 RESID 17 (N): H 8.068 8.068 8.357 -0.289 RESID 18 (V): N 117.700 117.700 119.959 -2.259 RESID 18 (V): HA 3.920 3.920 3.798 0.122 RESID 18 (V): CA 61.900 61.900 65.448 -3.548 RESID 18 (V): CB 29.500 29.500 31.888 -2.388 RESID 19 (I): N 116.700 116.700 119.508 -2.808 RESID 19 (I): HA 3.990 3.990 3.826 0.164 RESID 19 (I): CA 60.100 60.100 63.230 -3.130 RESID 19 (I): CB 36.000 36.000 38.223 -2.223 N HA C CA CB H RESID 3 (L): -0.324 -0.035 ----- -2.804 -2.098 0.082 RESID 4 (L): -2.573 0.176 ----- -3.828 -2.117 -0.234 RESID 5 (S): -0.166 0.182 ----- -4.192 -1.933 0.058 RESID 6 (Y): 0.448 0.057 ----- -2.937 -2.721 0.502 RESID 7 (G): 2.550 ----- ----- -0.493 ----- 0.137 RESID 8 (A): 0.288 0.010 ----- -2.927 -2.779 0.798 RESID 9 (G): 2.893 ----- ----- -1.834 ----- 0.190 RESID 10 (V): -1.252 0.117 ----- -3.647 -1.176 ----- RESID 11 (A): 1.791 -0.099 ----- -1.741 -1.460 -0.158 RESID 12 (S): -2.224 -0.135 ----- -2.935 -2.129 -0.024 RESID 13 (L): 1.842 -0.166 ----- -4.966 -2.203 0.247 RESID 14 (P): ----- 0.233 ----- -4.675 -2.751 ----- RESID 15 (L): 1.119 0.031 ----- -3.038 -2.122 -0.215 RESID 16 (L): -0.442 0.159 ----- -3.355 -2.353 0.523 RESID 17 (N): -2.611 -0.032 ----- -3.304 -2.601 -0.289 RESID 18 (V): -2.259 0.122 ----- -3.548 -2.388 ----- RESID 19 (I): -2.808 0.164 ----- -3.130 -2.223 ----- DATA CS_STAT_INFO N RMS: 1.820 ppm Count: 17 Average Difference: 0.227 +/- 1.861 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 21 Average Difference: -0.005 +/- 0.184 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: 3.230 ppm Count: 18 Average Difference: 3.036 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 2.246 ppm Count: 15 Average Difference: 2.204 +/- 0.449 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 14 Average Difference: -0.166 +/- 0.352 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.878 -0.278 RESID 2 (G): CA 43.600 43.600 44.895 -1.295 RESID 2 (G): H 8.774 8.774 7.981 0.793 RESID 3 (L): N 121.400 121.400 121.740 -0.340 RESID 3 (L): HA 4.211 4.211 4.582 -0.371 RESID 3 (L): CA 54.200 54.200 55.119 -0.919 RESID 3 (L): CB 39.600 39.600 42.175 -2.575 RESID 3 (L): H 8.093 8.093 8.009 0.084 RESID 4 (L): N 117.300 117.300 121.489 -4.189 RESID 4 (L): HA 4.166 4.166 4.177 -0.011 RESID 4 (L): CA 54.000 54.000 57.619 -3.619 RESID 4 (L): CB 39.000 39.000 41.358 -2.358 RESID 4 (L): H 7.923 7.923 8.092 -0.169 RESID 5 (S): N 113.900 113.900 111.732 2.168 RESID 5 (S): HA 4.262 4.262 4.226 0.036 RESID 5 (S): CA 57.300 57.300 61.253 -3.953 RESID 5 (S): CB 60.700 60.700 62.809 -2.108 RESID 5 (S): H 7.884 7.884 8.026 -0.142 RESID 6 (Y): N 121.300 121.300 124.102 -2.802 RESID 6 (Y): HA 4.393 4.393 4.263 0.130 RESID 6 (Y): CA 57.200 57.200 60.215 -3.015 RESID 6 (Y): CB 36.000 36.000 38.654 -2.654 RESID 6 (Y): H 7.888 7.888 7.699 0.189 RESID 7 (G): N 107.100 107.100 104.156 2.944 RESID 7 (G): CA 43.600 43.600 44.477 -0.878 RESID 7 (G): H 8.291 8.291 8.517 -0.226 RESID 8 (A): N 122.500 122.500 123.124 -0.624 RESID 8 (A): HA 4.179 4.179 4.292 -0.113 RESID 8 (A): CA 51.200 51.200 52.378 -1.178 RESID 8 (A): CB 16.300 16.300 17.070 -0.770 RESID 8 (A): H 7.976 7.976 7.454 0.522 RESID 9 (G): N 106.300 106.300 105.874 0.426 RESID 9 (G): CA 43.500 43.500 46.059 -2.559 RESID 9 (G): H 8.243 8.243 8.054 0.189 RESID 10 (V): N 118.900 118.900 122.981 -4.081 RESID 10 (V): HA 3.963 3.963 3.744 0.219 RESID 10 (V): CA 61.300 61.300 65.736 -4.436 RESID 10 (V): CB 29.600 29.600 31.933 -2.333 RESID 11 (A): N 121.900 121.900 120.769 1.131 RESID 11 (A): HA 4.208 4.208 4.233 -0.025 RESID 11 (A): CA 50.700 50.700 54.177 -3.477 RESID 11 (A): CB 16.400 16.400 18.174 -1.774 RESID 11 (A): H 8.001 8.001 7.577 0.424 RESID 12 (S): N 111.600 111.600 113.266 -1.666 RESID 12 (S): HA 4.403 4.403 4.293 0.110 RESID 12 (S): CA 56.100 56.100 60.780 -4.680 RESID 12 (S): CB 61.400 61.400 62.867 -1.467 RESID 12 (S): H 7.712 7.712 8.222 -0.510 RESID 13 (L): N 123.300 123.300 122.108 1.192 RESID 13 (L): HA 4.488 4.488 4.613 -0.125 RESID 13 (L): CA 52.500 52.500 59.007 -6.507 RESID 13 (L): CB 38.900 38.900 39.700 -0.800 RESID 13 (L): H 7.875 7.875 7.258 0.617 RESID 14 (P): HA 4.462 4.462 4.200 0.262 RESID 14 (P): CA 61.900 61.900 66.099 -4.199 RESID 14 (P): CB 28.500 28.500 31.259 -2.759 RESID 15 (L): N 117.900 117.900 118.549 -0.649 RESID 15 (L): HA 4.079 4.079 3.995 0.084 RESID 15 (L): CA 54.800 54.800 57.849 -3.049 RESID 15 (L): CB 39.500 39.500 41.492 -1.992 RESID 15 (L): H 7.910 7.910 7.585 0.325 RESID 16 (L): N 118.300 118.300 119.138 -0.838 RESID 16 (L): HA 4.050 4.050 3.975 0.075 RESID 16 (L): CA 54.600 54.600 57.945 -3.345 RESID 16 (L): CB 38.900 38.900 40.633 -1.733 RESID 16 (L): H 8.114 8.114 7.681 0.433 RESID 17 (N): N 116.100 116.100 118.943 -2.843 RESID 17 (N): HA 4.450 4.450 4.479 -0.029 RESID 17 (N): CA 52.900 52.900 55.909 -3.009 RESID 17 (N): CB 35.800 35.800 38.090 -2.290 RESID 17 (N): H 8.068 8.068 8.081 -0.013 RESID 18 (V): N 117.700 117.700 119.756 -2.056 RESID 18 (V): HA 3.920 3.920 3.805 0.115 RESID 18 (V): CA 61.900 61.900 65.533 -3.633 RESID 18 (V): CB 29.500 29.500 31.875 -2.375 RESID 19 (I): N 116.700 116.700 119.839 -3.139 RESID 19 (I): HA 3.990 3.990 3.816 0.174 RESID 19 (I): CA 60.100 60.100 62.990 -2.890 RESID 19 (I): CB 36.000 36.000 38.087 -2.087 N HA C CA CB H RESID 3 (L): -0.340 -0.371 ----- -0.919 -2.575 0.084 RESID 4 (L): -4.189 -0.011 ----- -3.619 -2.358 -0.169 RESID 5 (S): 2.168 0.036 ----- -3.953 -2.108 -0.142 RESID 6 (Y): -2.802 0.130 ----- -3.015 -2.654 0.189 RESID 7 (G): 2.944 ----- ----- -0.878 ----- -0.226 RESID 8 (A): -0.624 -0.113 ----- -1.178 -0.770 0.522 RESID 9 (G): 0.426 ----- ----- -2.559 ----- 0.189 RESID 10 (V): -4.081 0.219 ----- -4.436 -2.333 ----- RESID 11 (A): 1.131 -0.025 ----- -3.477 -1.774 0.424 RESID 12 (S): -1.666 0.110 ----- -4.680 -1.467 -0.510 RESID 13 (L): 1.192 -0.125 ----- -6.507 -0.800 0.617 RESID 14 (P): ----- 0.262 ----- -4.199 -2.759 ----- RESID 15 (L): -0.649 0.084 ----- -3.049 -1.992 0.325 RESID 16 (L): -0.838 0.075 ----- -3.345 -1.733 0.433 RESID 17 (N): -2.843 -0.029 ----- -3.009 -2.290 -0.013 RESID 18 (V): -2.056 0.115 ----- -3.633 -2.375 ----- RESID 19 (I): -3.139 0.174 ----- -2.890 -2.087 ----- DATA CS_STAT_INFO N RMS: 2.235 ppm Count: 17 Average Difference: 0.920 +/- 2.100 ppm DATA CS_STAT_INFO HA RMS: 0.139 ppm Count: 21 Average Difference: -0.025 +/- 0.140 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: 3.446 ppm Count: 18 Average Difference: 3.147 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 2.089 ppm Count: 15 Average Difference: 2.005 +/- 0.608 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 14 Average Difference: -0.180 +/- 0.366 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.127 -0.527 RESID 2 (G): CA 43.600 43.600 44.767 -1.167 RESID 2 (G): H 8.774 8.774 7.991 0.783 RESID 3 (L): N 121.400 121.400 121.924 -0.524 RESID 3 (L): HA 4.211 4.211 4.739 -0.528 RESID 3 (L): CA 54.200 54.200 54.728 -0.528 RESID 3 (L): CB 39.600 39.600 42.129 -2.529 RESID 3 (L): H 8.093 8.093 7.939 0.154 RESID 4 (L): N 117.300 117.300 121.718 -4.418 RESID 4 (L): HA 4.166 4.166 4.125 0.041 RESID 4 (L): CA 54.000 54.000 57.590 -3.590 RESID 4 (L): CB 39.000 39.000 41.484 -2.484 RESID 4 (L): H 7.923 7.923 7.862 0.061 RESID 5 (S): N 113.900 113.900 113.880 0.020 RESID 5 (S): HA 4.262 4.262 4.157 0.105 RESID 5 (S): CA 57.300 57.300 61.045 -3.745 RESID 5 (S): CB 60.700 60.700 62.960 -2.260 RESID 5 (S): H 7.884 7.884 8.279 -0.395 RESID 6 (Y): N 121.300 121.300 121.665 -0.365 RESID 6 (Y): HA 4.393 4.393 4.323 0.070 RESID 6 (Y): CA 57.200 57.200 60.302 -3.102 RESID 6 (Y): CB 36.000 36.000 38.661 -2.661 RESID 6 (Y): H 7.888 7.888 8.208 -0.320 RESID 7 (G): N 107.100 107.100 103.278 3.822 RESID 7 (G): CA 43.600 43.600 44.575 -0.975 RESID 7 (G): H 8.291 8.291 8.152 0.139 RESID 8 (A): N 122.500 122.500 124.427 -1.927 RESID 8 (A): HA 4.179 4.179 4.313 -0.134 RESID 8 (A): CA 51.200 51.200 51.282 -0.082 RESID 8 (A): CB 16.300 16.300 17.002 -0.702 RESID 8 (A): H 7.976 7.976 7.204 0.772 RESID 9 (G): N 106.300 106.300 109.244 -2.944 RESID 9 (G): CA 43.500 43.500 45.767 -2.267 RESID 9 (G): H 8.243 8.243 8.373 -0.130 RESID 10 (V): N 118.900 118.900 118.168 0.732 RESID 10 (V): HA 3.963 3.963 3.748 0.215 RESID 10 (V): CA 61.300 61.300 64.940 -3.640 RESID 10 (V): CB 29.600 29.600 31.953 -2.353 RESID 11 (A): N 121.900 121.900 117.328 4.572 RESID 11 (A): HA 4.208 4.208 4.312 -0.104 RESID 11 (A): CA 50.700 50.700 52.806 -2.106 RESID 11 (A): CB 16.400 16.400 18.888 -2.488 RESID 11 (A): H 8.001 8.001 8.274 -0.273 RESID 12 (S): N 111.600 111.600 115.242 -3.642 RESID 12 (S): HA 4.403 4.403 4.346 0.057 RESID 12 (S): CA 56.100 56.100 60.704 -4.604 RESID 12 (S): CB 61.400 61.400 62.974 -1.574 RESID 12 (S): H 7.712 7.712 8.464 -0.752 RESID 13 (L): N 123.300 123.300 121.820 1.480 RESID 13 (L): HA 4.488 4.488 4.756 -0.268 RESID 13 (L): CA 52.500 52.500 57.373 -4.873 RESID 13 (L): CB 38.900 38.900 39.849 -0.949 RESID 13 (L): H 7.875 7.875 7.939 -0.064 RESID 14 (P): HA 4.462 4.462 4.192 0.270 RESID 14 (P): CA 61.900 61.900 66.568 -4.668 RESID 14 (P): CB 28.500 28.500 31.338 -2.838 RESID 15 (L): N 117.900 117.900 117.369 0.531 RESID 15 (L): HA 4.079 4.079 3.997 0.082 RESID 15 (L): CA 54.800 54.800 57.828 -3.028 RESID 15 (L): CB 39.500 39.500 41.512 -2.012 RESID 15 (L): H 7.910 7.910 7.382 0.528 RESID 16 (L): N 118.300 118.300 119.440 -1.140 RESID 16 (L): HA 4.050 4.050 3.929 0.121 RESID 16 (L): CA 54.600 54.600 57.894 -3.294 RESID 16 (L): CB 38.900 38.900 40.481 -1.581 RESID 16 (L): H 8.114 8.114 7.802 0.312 RESID 17 (N): N 116.100 116.100 118.704 -2.604 RESID 17 (N): HA 4.450 4.450 4.446 0.004 RESID 17 (N): CA 52.900 52.900 56.531 -3.631 RESID 17 (N): CB 35.800 35.800 38.872 -3.072 RESID 17 (N): H 8.068 8.068 8.325 -0.257 RESID 18 (V): N 117.700 117.700 120.127 -2.427 RESID 18 (V): HA 3.920 3.920 3.795 0.125 RESID 18 (V): CA 61.900 61.900 65.539 -3.639 RESID 18 (V): CB 29.500 29.500 31.942 -2.442 RESID 19 (I): N 116.700 116.700 119.689 -2.989 RESID 19 (I): HA 3.990 3.990 3.822 0.168 RESID 19 (I): CA 60.100 60.100 63.154 -3.054 RESID 19 (I): CB 36.000 36.000 38.166 -2.166 N HA C CA CB H RESID 3 (L): -0.524 -0.528 ----- -0.528 -2.529 0.154 RESID 4 (L): -4.418 0.041 ----- -3.590 -2.484 0.061 RESID 5 (S): 0.020 0.105 ----- -3.745 -2.260 -0.395 RESID 6 (Y): -0.365 0.070 ----- -3.102 -2.661 -0.320 RESID 7 (G): 3.822 ----- ----- -0.975 ----- 0.139 RESID 8 (A): -1.927 -0.134 ----- -0.082 -0.702 0.772 RESID 9 (G): -2.944 ----- ----- -2.267 ----- -0.130 RESID 10 (V): 0.732 0.215 ----- -3.640 -2.353 ----- RESID 11 (A): 4.572 -0.104 ----- -2.106 -2.488 -0.273 RESID 12 (S): -3.642 0.057 ----- -4.604 -1.574 -0.752 RESID 13 (L): 1.480 -0.268 ----- -4.873 -0.949 -0.064 RESID 14 (P): ----- 0.270 ----- -4.668 -2.838 ----- RESID 15 (L): 0.531 0.082 ----- -3.028 -2.012 0.528 RESID 16 (L): -1.140 0.121 ----- -3.294 -1.581 0.312 RESID 17 (N): -2.604 0.004 ----- -3.631 -3.072 -0.257 RESID 18 (V): -2.427 0.125 ----- -3.639 -2.442 ----- RESID 19 (I): -2.989 0.168 ----- -3.054 -2.166 ----- DATA CS_STAT_INFO N RMS: 2.512 ppm Count: 17 Average Difference: 0.726 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 21 Average Difference: -0.022 +/- 0.207 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: 3.201 ppm Count: 18 Average Difference: 2.889 +/- 1.420 ppm DATA CS_STAT_INFO CB RMS: 2.237 ppm Count: 15 Average Difference: 2.141 +/- 0.671 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 14 Average Difference: -0.040 +/- 0.447 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.823 -0.223 RESID 2 (G): CA 43.600 43.600 44.954 -1.354 RESID 2 (G): H 8.774 8.774 8.017 0.757 RESID 3 (L): N 121.400 121.400 121.165 0.235 RESID 3 (L): HA 4.211 4.211 4.568 -0.357 RESID 3 (L): CA 54.200 54.200 55.162 -0.962 RESID 3 (L): CB 39.600 39.600 41.952 -2.352 RESID 3 (L): H 8.093 8.093 7.899 0.194 RESID 4 (L): N 117.300 117.300 120.355 -3.055 RESID 4 (L): HA 4.166 4.166 4.034 0.132 RESID 4 (L): CA 54.000 54.000 57.983 -3.983 RESID 4 (L): CB 39.000 39.000 41.169 -2.169 RESID 4 (L): H 7.923 7.923 8.147 -0.224 RESID 5 (S): N 113.900 113.900 113.960 -0.060 RESID 5 (S): HA 4.262 4.262 4.133 0.129 RESID 5 (S): CA 57.300 57.300 61.039 -3.739 RESID 5 (S): CB 60.700 60.700 62.863 -2.163 RESID 5 (S): H 7.884 7.884 8.061 -0.177 RESID 6 (Y): N 121.300 121.300 120.888 0.412 RESID 6 (Y): HA 4.393 4.393 4.334 0.059 RESID 6 (Y): CA 57.200 57.200 59.875 -2.675 RESID 6 (Y): CB 36.000 36.000 38.809 -2.809 RESID 6 (Y): H 7.888 7.888 8.145 -0.257 RESID 7 (G): N 107.100 107.100 104.815 2.285 RESID 7 (G): CA 43.600 43.600 44.479 -0.879 RESID 7 (G): H 8.291 8.291 8.385 -0.094 RESID 8 (A): N 122.500 122.500 124.320 -1.820 RESID 8 (A): HA 4.179 4.179 4.187 -0.008 RESID 8 (A): CA 51.200 51.200 52.148 -0.948 RESID 8 (A): CB 16.300 16.300 17.073 -0.773 RESID 8 (A): H 7.976 7.976 7.111 0.865 RESID 9 (G): N 106.300 106.300 112.070 -5.770 RESID 9 (G): CA 43.500 43.500 45.465 -1.965 RESID 9 (G): H 8.243 8.243 8.562 -0.319 RESID 10 (V): N 118.900 118.900 118.524 0.376 RESID 10 (V): HA 3.963 3.963 3.775 0.188 RESID 10 (V): CA 61.300 61.300 65.010 -3.710 RESID 10 (V): CB 29.600 29.600 32.165 -2.565 RESID 11 (A): N 121.900 121.900 117.744 4.156 RESID 11 (A): HA 4.208 4.208 4.290 -0.082 RESID 11 (A): CA 50.700 50.700 52.927 -2.227 RESID 11 (A): CB 16.400 16.400 19.026 -2.626 RESID 11 (A): H 8.001 8.001 8.278 -0.277 RESID 12 (S): N 111.600 111.600 116.373 -4.773 RESID 12 (S): HA 4.403 4.403 4.232 0.171 RESID 12 (S): CA 56.100 56.100 61.471 -5.370 RESID 12 (S): CB 61.400 61.400 62.776 -1.376 RESID 12 (S): H 7.712 7.712 8.725 -1.013 RESID 13 (L): N 123.300 123.300 120.448 2.852 RESID 13 (L): HA 4.488 4.488 4.675 -0.187 RESID 13 (L): CA 52.500 52.500 57.900 -5.400 RESID 13 (L): CB 38.900 38.900 40.625 -1.725 RESID 13 (L): H 7.875 7.875 8.023 -0.148 RESID 14 (P): HA 4.462 4.462 4.148 0.314 RESID 14 (P): CA 61.900 61.900 66.431 -4.531 RESID 14 (P): CB 28.500 28.500 31.192 -2.692 RESID 15 (L): N 117.900 117.900 116.869 1.031 RESID 15 (L): HA 4.079 4.079 3.969 0.110 RESID 15 (L): CA 54.800 54.800 57.717 -2.917 RESID 15 (L): CB 39.500 39.500 41.522 -2.022 RESID 15 (L): H 7.910 7.910 7.637 0.273 RESID 16 (L): N 118.300 118.300 119.449 -1.149 RESID 16 (L): HA 4.050 4.050 3.917 0.133 RESID 16 (L): CA 54.600 54.600 58.035 -3.436 RESID 16 (L): CB 38.900 38.900 41.013 -2.113 RESID 16 (L): H 8.114 8.114 7.571 0.543 RESID 17 (N): N 116.100 116.100 118.471 -2.371 RESID 17 (N): HA 4.450 4.450 4.451 -0.001 RESID 17 (N): CA 52.900 52.900 56.264 -3.364 RESID 17 (N): CB 35.800 35.800 38.525 -2.725 RESID 17 (N): H 8.068 8.068 7.859 0.209 RESID 18 (V): N 117.700 117.700 120.510 -2.810 RESID 18 (V): HA 3.920 3.920 3.781 0.139 RESID 18 (V): CA 61.900 61.900 65.459 -3.559 RESID 18 (V): CB 29.500 29.500 31.830 -2.330 RESID 19 (I): N 116.700 116.700 119.541 -2.841 RESID 19 (I): HA 3.990 3.990 3.926 0.064 RESID 19 (I): CA 60.100 60.100 62.073 -1.973 RESID 19 (I): CB 36.000 36.000 37.160 -1.160 N HA C CA CB H RESID 3 (L): 0.235 -0.357 ----- -0.962 -2.352 0.194 RESID 4 (L): -3.055 0.132 ----- -3.983 -2.169 -0.224 RESID 5 (S): -0.060 0.129 ----- -3.739 -2.163 -0.177 RESID 6 (Y): 0.412 0.059 ----- -2.675 -2.809 -0.257 RESID 7 (G): 2.285 ----- ----- -0.879 ----- -0.094 RESID 8 (A): -1.820 -0.008 ----- -0.948 -0.773 0.865 RESID 9 (G): -5.770 ----- ----- -1.965 ----- -0.319 RESID 10 (V): 0.376 0.188 ----- -3.710 -2.565 ----- RESID 11 (A): 4.156 -0.082 ----- -2.227 -2.626 -0.277 RESID 12 (S): -4.773 0.171 ----- -5.370 -1.376 -1.013 RESID 13 (L): 2.852 -0.187 ----- -5.400 -1.725 -0.148 RESID 14 (P): ----- 0.314 ----- -4.531 -2.692 ----- RESID 15 (L): 1.031 0.110 ----- -2.917 -2.022 0.273 RESID 16 (L): -1.149 0.133 ----- -3.436 -2.113 0.543 RESID 17 (N): -2.371 -0.001 ----- -3.364 -2.725 0.209 RESID 18 (V): -2.810 0.139 ----- -3.559 -2.330 ----- RESID 19 (I): -2.841 0.064 ----- -1.973 -1.160 ----- DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 17 Average Difference: 0.796 +/- 2.657 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 21 Average Difference: -0.050 +/- 0.192 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: 3.255 ppm Count: 18 Average Difference: 2.944 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 2.187 ppm Count: 15 Average Difference: 2.107 +/- 0.608 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 14 Average Difference: -0.024 +/- 0.492 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.036 -0.436 RESID 2 (G): CA 43.600 43.600 45.114 -1.514 RESID 2 (G): H 8.774 8.774 8.000 0.774 RESID 3 (L): N 121.400 121.400 120.486 0.914 RESID 3 (L): HA 4.211 4.211 4.527 -0.316 RESID 3 (L): CA 54.200 54.200 54.727 -0.527 RESID 3 (L): CB 39.600 39.600 42.146 -2.546 RESID 3 (L): H 8.093 8.093 7.733 0.360 RESID 4 (L): N 117.300 117.300 121.633 -4.333 RESID 4 (L): HA 4.166 4.166 4.078 0.088 RESID 4 (L): CA 54.000 54.000 57.601 -3.601 RESID 4 (L): CB 39.000 39.000 41.602 -2.602 RESID 4 (L): H 7.923 7.923 7.809 0.114 RESID 5 (S): N 113.900 113.900 111.253 2.647 RESID 5 (S): HA 4.262 4.262 4.303 -0.041 RESID 5 (S): CA 57.300 57.300 59.749 -2.449 RESID 5 (S): CB 60.700 60.700 62.703 -2.003 RESID 5 (S): H 7.884 7.884 8.087 -0.203 RESID 6 (Y): N 121.300 121.300 122.135 -0.835 RESID 6 (Y): HA 4.393 4.393 4.235 0.158 RESID 6 (Y): CA 57.200 57.200 60.064 -2.864 RESID 6 (Y): CB 36.000 36.000 39.071 -3.071 RESID 6 (Y): H 7.888 7.888 7.562 0.326 RESID 7 (G): N 107.100 107.100 105.306 1.794 RESID 7 (G): CA 43.600 43.600 44.759 -1.159 RESID 7 (G): H 8.291 8.291 7.752 0.539 RESID 8 (A): N 122.500 122.500 122.238 0.262 RESID 8 (A): HA 4.179 4.179 4.368 -0.189 RESID 8 (A): CA 51.200 51.200 53.394 -2.194 RESID 8 (A): CB 16.300 16.300 19.461 -3.161 RESID 8 (A): H 7.976 7.976 7.974 0.002 RESID 9 (G): N 106.300 106.300 103.984 2.316 RESID 9 (G): CA 43.500 43.500 45.349 -1.849 RESID 9 (G): H 8.243 8.243 7.926 0.317 RESID 10 (V): N 118.900 118.900 120.415 -1.515 RESID 10 (V): HA 3.963 3.963 3.806 0.157 RESID 10 (V): CA 61.300 61.300 64.398 -3.098 RESID 10 (V): CB 29.600 29.600 32.002 -2.402 RESID 11 (A): N 121.900 121.900 120.021 1.879 RESID 11 (A): HA 4.208 4.208 4.126 0.082 RESID 11 (A): CA 50.700 50.700 53.413 -2.712 RESID 11 (A): CB 16.400 16.400 17.288 -0.888 RESID 11 (A): H 8.001 8.001 7.889 0.112 RESID 12 (S): N 111.600 111.600 113.576 -1.976 RESID 12 (S): HA 4.403 4.403 4.610 -0.207 RESID 12 (S): CA 56.100 56.100 58.333 -2.233 RESID 12 (S): CB 61.400 61.400 63.462 -2.062 RESID 12 (S): H 7.712 7.712 8.207 -0.495 RESID 13 (L): N 123.300 123.300 120.688 2.612 RESID 13 (L): HA 4.488 4.488 4.694 -0.206 RESID 13 (L): CA 52.500 52.500 56.992 -4.492 RESID 13 (L): CB 38.900 38.900 41.170 -2.270 RESID 13 (L): H 7.875 7.875 7.837 0.038 RESID 14 (P): HA 4.462 4.462 4.226 0.236 RESID 14 (P): CA 61.900 61.900 66.569 -4.669 RESID 14 (P): CB 28.500 28.500 31.386 -2.886 RESID 15 (L): N 117.900 117.900 116.992 0.908 RESID 15 (L): HA 4.079 4.079 4.063 0.016 RESID 15 (L): CA 54.800 54.800 57.734 -2.934 RESID 15 (L): CB 39.500 39.500 41.487 -1.987 RESID 15 (L): H 7.910 7.910 8.026 -0.116 RESID 16 (L): N 118.300 118.300 118.744 -0.444 RESID 16 (L): HA 4.050 4.050 3.884 0.166 RESID 16 (L): CA 54.600 54.600 57.871 -3.271 RESID 16 (L): CB 38.900 38.900 41.285 -2.385 RESID 16 (L): H 8.114 8.114 7.571 0.543 RESID 17 (N): N 116.100 116.100 118.277 -2.177 RESID 17 (N): HA 4.450 4.450 4.467 -0.017 RESID 17 (N): CA 52.900 52.900 56.102 -3.202 RESID 17 (N): CB 35.800 35.800 38.411 -2.611 RESID 17 (N): H 8.068 8.068 8.330 -0.262 RESID 18 (V): N 117.700 117.700 119.275 -1.575 RESID 18 (V): HA 3.920 3.920 3.771 0.149 RESID 18 (V): CA 61.900 61.900 65.480 -3.580 RESID 18 (V): CB 29.500 29.500 31.768 -2.268 RESID 19 (I): N 116.700 116.700 119.782 -3.082 RESID 19 (I): HA 3.990 3.990 3.841 0.149 RESID 19 (I): CA 60.100 60.100 63.225 -3.125 RESID 19 (I): CB 36.000 36.000 38.260 -2.260 N HA C CA CB H RESID 3 (L): 0.914 -0.316 ----- -0.527 -2.546 0.360 RESID 4 (L): -4.333 0.088 ----- -3.601 -2.602 0.114 RESID 5 (S): 2.647 -0.041 ----- -2.449 -2.003 -0.203 RESID 6 (Y): -0.835 0.158 ----- -2.864 -3.071 0.326 RESID 7 (G): 1.794 ----- ----- -1.159 ----- 0.539 RESID 8 (A): 0.262 -0.189 ----- -2.194 -3.161 0.002 RESID 9 (G): 2.316 ----- ----- -1.849 ----- 0.317 RESID 10 (V): -1.515 0.157 ----- -3.098 -2.402 ----- RESID 11 (A): 1.879 0.082 ----- -2.712 -0.888 0.112 RESID 12 (S): -1.976 -0.207 ----- -2.233 -2.062 -0.495 RESID 13 (L): 2.612 -0.206 ----- -4.492 -2.270 0.038 RESID 14 (P): ----- 0.236 ----- -4.669 -2.886 ----- RESID 15 (L): 0.908 0.016 ----- -2.934 -1.987 -0.116 RESID 16 (L): -0.444 0.166 ----- -3.271 -2.385 0.543 RESID 17 (N): -2.177 -0.017 ----- -3.202 -2.611 -0.262 RESID 18 (V): -1.575 0.149 ----- -3.580 -2.268 ----- RESID 19 (I): -3.082 0.149 ----- -3.125 -2.260 ----- DATA CS_STAT_INFO N RMS: 2.036 ppm Count: 17 Average Difference: 0.179 +/- 2.090 ppm DATA CS_STAT_INFO HA RMS: 0.165 ppm Count: 21 Average Difference: -0.030 +/- 0.166 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: 2.938 ppm Count: 18 Average Difference: 2.748 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 2.418 ppm Count: 15 Average Difference: 2.360 +/- 0.543 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 14 Average Difference: -0.146 +/- 0.353 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.666 -0.066 RESID 2 (G): CA 43.600 43.600 44.792 -1.192 RESID 2 (G): H 8.774 8.774 7.988 0.786 RESID 3 (L): N 121.400 121.400 121.181 0.219 RESID 3 (L): HA 4.211 4.211 4.573 -0.362 RESID 3 (L): CA 54.200 54.200 55.012 -0.812 RESID 3 (L): CB 39.600 39.600 42.069 -2.469 RESID 3 (L): H 8.093 8.093 7.979 0.114 RESID 4 (L): N 117.300 117.300 121.566 -4.266 RESID 4 (L): HA 4.166 4.166 4.083 0.083 RESID 4 (L): CA 54.000 54.000 57.981 -3.981 RESID 4 (L): CB 39.000 39.000 41.519 -2.519 RESID 4 (L): H 7.923 7.923 7.959 -0.036 RESID 5 (S): N 113.900 113.900 115.758 -1.858 RESID 5 (S): HA 4.262 4.262 4.134 0.128 RESID 5 (S): CA 57.300 57.300 60.798 -3.498 RESID 5 (S): CB 60.700 60.700 62.798 -2.098 RESID 5 (S): H 7.884 7.884 8.222 -0.338 RESID 6 (Y): N 121.300 121.300 119.403 1.897 RESID 6 (Y): HA 4.393 4.393 4.434 -0.041 RESID 6 (Y): CA 57.200 57.200 58.412 -1.212 RESID 6 (Y): CB 36.000 36.000 38.092 -2.092 RESID 6 (Y): H 7.888 7.888 8.025 -0.137 RESID 7 (G): N 107.100 107.100 104.900 2.200 RESID 7 (G): CA 43.600 43.600 44.985 -1.385 RESID 7 (G): H 8.291 8.291 7.666 0.625 RESID 8 (A): N 122.500 122.500 122.178 0.322 RESID 8 (A): HA 4.179 4.179 3.922 0.257 RESID 8 (A): CA 51.200 51.200 54.407 -3.207 RESID 8 (A): CB 16.300 16.300 17.971 -1.671 RESID 8 (A): H 7.976 7.976 8.573 -0.597 RESID 9 (G): N 106.300 106.300 105.829 0.471 RESID 9 (G): CA 43.500 43.500 45.310 -1.810 RESID 9 (G): H 8.243 8.243 8.429 -0.186 RESID 10 (V): N 118.900 118.900 116.765 2.135 RESID 10 (V): HA 3.963 3.963 4.115 -0.152 RESID 10 (V): CA 61.300 61.300 65.058 -3.758 RESID 10 (V): CB 29.600 29.600 32.043 -2.443 RESID 11 (A): N 121.900 121.900 120.224 1.676 RESID 11 (A): HA 4.208 4.208 4.382 -0.174 RESID 11 (A): CA 50.700 50.700 52.901 -2.201 RESID 11 (A): CB 16.400 16.400 18.503 -2.103 RESID 11 (A): H 8.001 8.001 8.157 -0.156 RESID 12 (S): N 111.600 111.600 113.867 -2.267 RESID 12 (S): HA 4.403 4.403 4.514 -0.111 RESID 12 (S): CA 56.100 56.100 59.974 -3.874 RESID 12 (S): CB 61.400 61.400 62.416 -1.016 RESID 12 (S): H 7.712 7.712 7.691 0.021 RESID 13 (L): N 123.300 123.300 120.166 3.134 RESID 13 (L): HA 4.488 4.488 4.776 -0.288 RESID 13 (L): CA 52.500 52.500 57.578 -5.078 RESID 13 (L): CB 38.900 38.900 40.893 -1.993 RESID 13 (L): H 7.875 7.875 7.623 0.252 RESID 14 (P): HA 4.462 4.462 4.225 0.237 RESID 14 (P): CA 61.900 61.900 66.739 -4.839 RESID 14 (P): CB 28.500 28.500 31.399 -2.899 RESID 15 (L): N 117.900 117.900 116.880 1.020 RESID 15 (L): HA 4.079 4.079 4.046 0.033 RESID 15 (L): CA 54.800 54.800 57.831 -3.031 RESID 15 (L): CB 39.500 39.500 41.689 -2.189 RESID 15 (L): H 7.910 7.910 7.926 -0.016 RESID 16 (L): N 118.300 118.300 119.493 -1.193 RESID 16 (L): HA 4.050 4.050 3.870 0.180 RESID 16 (L): CA 54.600 54.600 58.077 -3.477 RESID 16 (L): CB 38.900 38.900 41.296 -2.396 RESID 16 (L): H 8.114 8.114 7.914 0.200 RESID 17 (N): N 116.100 116.100 118.696 -2.596 RESID 17 (N): HA 4.450 4.450 4.488 -0.038 RESID 17 (N): CA 52.900 52.900 56.019 -3.119 RESID 17 (N): CB 35.800 35.800 38.170 -2.370 RESID 17 (N): H 8.068 8.068 8.498 -0.430 RESID 18 (V): N 117.700 117.700 119.454 -1.754 RESID 18 (V): HA 3.920 3.920 3.738 0.182 RESID 18 (V): CA 61.900 61.900 65.811 -3.911 RESID 18 (V): CB 29.500 29.500 31.984 -2.484 RESID 19 (I): N 116.700 116.700 119.610 -2.910 RESID 19 (I): HA 3.990 3.990 3.835 0.155 RESID 19 (I): CA 60.100 60.100 63.176 -3.076 RESID 19 (I): CB 36.000 36.000 38.287 -2.287 N HA C CA CB H RESID 3 (L): 0.219 -0.362 ----- -0.812 -2.469 0.114 RESID 4 (L): -4.266 0.083 ----- -3.981 -2.519 -0.036 RESID 5 (S): -1.858 0.128 ----- -3.498 -2.098 -0.338 RESID 6 (Y): 1.897 -0.041 ----- -1.212 -2.092 -0.137 RESID 7 (G): 2.200 ----- ----- -1.385 ----- 0.625 RESID 8 (A): 0.322 0.257 ----- -3.207 -1.671 -0.597 RESID 9 (G): 0.471 ----- ----- -1.810 ----- -0.186 RESID 10 (V): 2.135 -0.152 ----- -3.758 -2.443 ----- RESID 11 (A): 1.676 -0.174 ----- -2.201 -2.103 -0.156 RESID 12 (S): -2.267 -0.111 ----- -3.874 -1.016 0.021 RESID 13 (L): 3.134 -0.288 ----- -5.078 -1.993 0.252 RESID 14 (P): ----- 0.237 ----- -4.839 -2.899 ----- RESID 15 (L): 1.020 0.033 ----- -3.031 -2.189 -0.016 RESID 16 (L): -1.193 0.180 ----- -3.477 -2.396 0.200 RESID 17 (N): -2.596 -0.038 ----- -3.119 -2.370 -0.430 RESID 18 (V): -1.754 0.182 ----- -3.911 -2.484 ----- RESID 19 (I): -2.910 0.155 ----- -3.076 -2.287 ----- DATA CS_STAT_INFO N RMS: 2.080 ppm Count: 17 Average Difference: 0.226 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 21 Average Difference: -0.028 +/- 0.194 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: 3.215 ppm Count: 18 Average Difference: 2.970 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 2.242 ppm Count: 15 Average Difference: 2.202 +/- 0.434 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 14 Average Difference: -0.007 +/- 0.378 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.606 -0.006 RESID 2 (G): CA 43.600 43.600 44.822 -1.222 RESID 2 (G): H 8.774 8.774 7.991 0.783 RESID 3 (L): N 121.400 121.400 122.370 -0.970 RESID 3 (L): HA 4.211 4.211 4.259 -0.048 RESID 3 (L): CA 54.200 54.200 57.171 -2.971 RESID 3 (L): CB 39.600 39.600 41.813 -2.213 RESID 3 (L): H 8.093 8.093 8.135 -0.042 RESID 4 (L): N 117.300 117.300 119.005 -1.705 RESID 4 (L): HA 4.166 4.166 4.044 0.122 RESID 4 (L): CA 54.000 54.000 57.523 -3.523 RESID 4 (L): CB 39.000 39.000 41.424 -2.424 RESID 4 (L): H 7.923 7.923 7.946 -0.023 RESID 5 (S): N 113.900 113.900 112.967 0.933 RESID 5 (S): HA 4.262 4.262 4.171 0.091 RESID 5 (S): CA 57.300 57.300 60.799 -3.499 RESID 5 (S): CB 60.700 60.700 62.751 -2.051 RESID 5 (S): H 7.884 7.884 7.743 0.141 RESID 6 (Y): N 121.300 121.300 120.637 0.663 RESID 6 (Y): HA 4.393 4.393 4.395 -0.002 RESID 6 (Y): CA 57.200 57.200 60.399 -3.199 RESID 6 (Y): CB 36.000 36.000 38.601 -2.601 RESID 6 (Y): H 7.888 7.888 7.638 0.250 RESID 7 (G): N 107.100 107.100 103.771 3.329 RESID 7 (G): CA 43.600 43.600 44.187 -0.587 RESID 7 (G): H 8.291 8.291 8.271 0.020 RESID 8 (A): N 122.500 122.500 124.404 -1.904 RESID 8 (A): HA 4.179 4.179 4.121 0.058 RESID 8 (A): CA 51.200 51.200 52.632 -1.431 RESID 8 (A): CB 16.300 16.300 16.989 -0.689 RESID 8 (A): H 7.976 7.976 7.124 0.852 RESID 9 (G): N 106.300 106.300 111.811 -5.511 RESID 9 (G): CA 43.500 43.500 45.702 -2.202 RESID 9 (G): H 8.243 8.243 8.820 -0.577 RESID 10 (V): N 118.900 118.900 116.029 2.871 RESID 10 (V): HA 3.963 3.963 3.598 0.365 RESID 10 (V): CA 61.300 61.300 64.295 -2.995 RESID 10 (V): CB 29.600 29.600 30.200 -0.600 RESID 11 (A): N 121.900 121.900 120.756 1.144 RESID 11 (A): HA 4.208 4.208 4.354 -0.146 RESID 11 (A): CA 50.700 50.700 53.825 -3.125 RESID 11 (A): CB 16.400 16.400 18.508 -2.108 RESID 11 (A): H 8.001 8.001 8.230 -0.229 RESID 12 (S): N 111.600 111.600 112.896 -1.296 RESID 12 (S): HA 4.403 4.403 4.333 0.070 RESID 12 (S): CA 56.100 56.100 60.525 -4.425 RESID 12 (S): CB 61.400 61.400 63.137 -1.737 RESID 12 (S): H 7.712 7.712 8.186 -0.474 RESID 13 (L): N 123.300 123.300 123.102 0.198 RESID 13 (L): HA 4.488 4.488 4.834 -0.346 RESID 13 (L): CA 52.500 52.500 56.811 -4.311 RESID 13 (L): CB 38.900 38.900 39.767 -0.867 RESID 13 (L): H 7.875 7.875 7.489 0.386 RESID 14 (P): HA 4.462 4.462 4.218 0.244 RESID 14 (P): CA 61.900 61.900 66.466 -4.566 RESID 14 (P): CB 28.500 28.500 31.314 -2.814 RESID 15 (L): N 117.900 117.900 117.389 0.511 RESID 15 (L): HA 4.079 4.079 4.009 0.070 RESID 15 (L): CA 54.800 54.800 57.717 -2.917 RESID 15 (L): CB 39.500 39.500 41.547 -2.047 RESID 15 (L): H 7.910 7.910 7.395 0.515 RESID 16 (L): N 118.300 118.300 119.575 -1.275 RESID 16 (L): HA 4.050 4.050 3.955 0.095 RESID 16 (L): CA 54.600 54.600 57.884 -3.284 RESID 16 (L): CB 38.900 38.900 40.515 -1.615 RESID 16 (L): H 8.114 8.114 7.777 0.337 RESID 17 (N): N 116.100 116.100 118.818 -2.718 RESID 17 (N): HA 4.450 4.450 4.482 -0.032 RESID 17 (N): CA 52.900 52.900 56.090 -3.190 RESID 17 (N): CB 35.800 35.800 38.374 -2.574 RESID 17 (N): H 8.068 8.068 8.393 -0.325 RESID 18 (V): N 117.700 117.700 119.682 -1.982 RESID 18 (V): HA 3.920 3.920 3.794 0.126 RESID 18 (V): CA 61.900 61.900 65.549 -3.648 RESID 18 (V): CB 29.500 29.500 31.949 -2.449 RESID 19 (I): N 116.700 116.700 119.713 -3.013 RESID 19 (I): HA 3.990 3.990 3.828 0.162 RESID 19 (I): CA 60.100 60.100 63.070 -2.970 RESID 19 (I): CB 36.000 36.000 38.156 -2.156 N HA C CA CB H RESID 3 (L): -0.970 -0.048 ----- -2.971 -2.213 -0.042 RESID 4 (L): -1.705 0.122 ----- -3.523 -2.424 -0.023 RESID 5 (S): 0.933 0.091 ----- -3.499 -2.051 0.141 RESID 6 (Y): 0.663 -0.002 ----- -3.199 -2.601 0.250 RESID 7 (G): 3.329 ----- ----- -0.587 ----- 0.020 RESID 8 (A): -1.904 0.058 ----- -1.431 -0.689 0.852 RESID 9 (G): -5.511 ----- ----- -2.202 ----- -0.577 RESID 10 (V): 2.871 0.365 ----- -2.995 -0.600 ----- RESID 11 (A): 1.144 -0.146 ----- -3.125 -2.108 -0.229 RESID 12 (S): -1.296 0.070 ----- -4.425 -1.737 -0.474 RESID 13 (L): 0.198 -0.346 ----- -4.311 -0.867 0.386 RESID 14 (P): ----- 0.244 ----- -4.566 -2.814 ----- RESID 15 (L): 0.511 0.070 ----- -2.917 -2.047 0.515 RESID 16 (L): -1.275 0.095 ----- -3.284 -1.615 0.337 RESID 17 (N): -2.718 -0.032 ----- -3.190 -2.574 -0.325 RESID 18 (V): -1.982 0.126 ----- -3.648 -2.449 ----- RESID 19 (I): -3.013 0.162 ----- -2.970 -2.156 ----- DATA CS_STAT_INFO N RMS: 2.220 ppm Count: 17 Average Difference: 0.631 +/- 2.194 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 21 Average Difference: -0.063 +/- 0.175 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: 3.178 ppm Count: 18 Average Difference: 3.004 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 2.046 ppm Count: 15 Average Difference: 1.930 +/- 0.703 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 14 Average Difference: -0.115 +/- 0.437 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.906 -0.306 RESID 2 (G): CA 43.600 43.600 44.763 -1.163 RESID 2 (G): H 8.774 8.774 7.996 0.778 RESID 3 (L): N 121.400 121.400 121.570 -0.170 RESID 3 (L): HA 4.211 4.211 4.538 -0.327 RESID 3 (L): CA 54.200 54.200 54.825 -0.625 RESID 3 (L): CB 39.600 39.600 42.111 -2.510 RESID 3 (L): H 8.093 8.093 7.939 0.154 RESID 4 (L): N 117.300 117.300 122.363 -5.063 RESID 4 (L): HA 4.166 4.166 4.131 0.035 RESID 4 (L): CA 54.000 54.000 57.439 -3.439 RESID 4 (L): CB 39.000 39.000 41.723 -2.723 RESID 4 (L): H 7.923 7.923 7.815 0.108 RESID 5 (S): N 113.900 113.900 111.417 2.483 RESID 5 (S): HA 4.262 4.262 4.292 -0.030 RESID 5 (S): CA 57.300 57.300 58.590 -1.290 RESID 5 (S): CB 60.700 60.700 63.037 -2.337 RESID 5 (S): H 7.884 7.884 8.023 -0.139 RESID 6 (Y): N 121.300 121.300 121.701 -0.401 RESID 6 (Y): HA 4.393 4.393 4.286 0.107 RESID 6 (Y): CA 57.200 57.200 60.353 -3.154 RESID 6 (Y): CB 36.000 36.000 38.903 -2.903 RESID 6 (Y): H 7.888 7.888 7.679 0.209 RESID 7 (G): N 107.100 107.100 102.214 4.886 RESID 7 (G): CA 43.600 43.600 44.862 -1.262 RESID 7 (G): H 8.291 8.291 8.007 0.284 RESID 8 (A): N 122.500 122.500 122.018 0.482 RESID 8 (A): HA 4.179 4.179 3.931 0.248 RESID 8 (A): CA 51.200 51.200 53.618 -2.418 RESID 8 (A): CB 16.300 16.300 17.352 -1.052 RESID 8 (A): H 7.976 7.976 7.800 0.176 RESID 9 (G): N 106.300 106.300 102.684 3.616 RESID 9 (G): CA 43.500 43.500 45.298 -1.798 RESID 9 (G): H 8.243 8.243 8.075 0.168 RESID 10 (V): N 118.900 118.900 122.726 -3.826 RESID 10 (V): HA 3.963 3.963 3.740 0.223 RESID 10 (V): CA 61.300 61.300 65.992 -4.692 RESID 10 (V): CB 29.600 29.600 31.464 -1.864 RESID 11 (A): N 121.900 121.900 118.714 3.186 RESID 11 (A): HA 4.208 4.208 4.143 0.065 RESID 11 (A): CA 50.700 50.700 53.884 -3.184 RESID 11 (A): CB 16.400 16.400 18.049 -1.649 RESID 11 (A): H 8.001 8.001 8.402 -0.401 RESID 12 (S): N 111.600 111.600 112.629 -1.029 RESID 12 (S): HA 4.403 4.403 4.398 0.005 RESID 12 (S): CA 56.100 56.100 59.899 -3.799 RESID 12 (S): CB 61.400 61.400 63.254 -1.854 RESID 12 (S): H 7.712 7.712 7.656 0.056 RESID 13 (L): N 123.300 123.300 121.307 1.993 RESID 13 (L): HA 4.488 4.488 4.839 -0.351 RESID 13 (L): CA 52.500 52.500 56.826 -4.326 RESID 13 (L): CB 38.900 38.900 41.280 -2.380 RESID 13 (L): H 7.875 7.875 7.641 0.234 RESID 14 (P): HA 4.462 4.462 4.216 0.246 RESID 14 (P): CA 61.900 61.900 66.765 -4.865 RESID 14 (P): CB 28.500 28.500 31.373 -2.873 RESID 15 (L): N 117.900 117.900 116.978 0.922 RESID 15 (L): HA 4.079 4.079 3.992 0.087 RESID 15 (L): CA 54.800 54.800 57.788 -2.988 RESID 15 (L): CB 39.500 39.500 41.600 -2.100 RESID 15 (L): H 7.910 7.910 7.541 0.369 RESID 16 (L): N 118.300 118.300 119.295 -0.995 RESID 16 (L): HA 4.050 4.050 3.878 0.172 RESID 16 (L): CA 54.600 54.600 57.949 -3.349 RESID 16 (L): CB 38.900 38.900 41.121 -2.221 RESID 16 (L): H 8.114 8.114 7.946 0.168 RESID 17 (N): N 116.100 116.100 118.977 -2.877 RESID 17 (N): HA 4.450 4.450 4.487 -0.037 RESID 17 (N): CA 52.900 52.900 55.977 -3.078 RESID 17 (N): CB 35.800 35.800 38.053 -2.253 RESID 17 (N): H 8.068 8.068 8.480 -0.412 RESID 18 (V): N 117.700 117.700 119.820 -2.120 RESID 18 (V): HA 3.920 3.920 3.797 0.123 RESID 18 (V): CA 61.900 61.900 65.527 -3.627 RESID 18 (V): CB 29.500 29.500 31.807 -2.307 RESID 19 (I): N 116.700 116.700 119.642 -2.942 RESID 19 (I): HA 3.990 3.990 3.911 0.079 RESID 19 (I): CA 60.100 60.100 62.247 -2.147 RESID 19 (I): CB 36.000 36.000 37.397 -1.397 N HA C CA CB H RESID 3 (L): -0.170 -0.327 ----- -0.625 -2.510 0.154 RESID 4 (L): -5.063 0.035 ----- -3.439 -2.723 0.108 RESID 5 (S): 2.483 -0.030 ----- -1.290 -2.337 -0.139 RESID 6 (Y): -0.401 0.107 ----- -3.154 -2.903 0.209 RESID 7 (G): 4.886 ----- ----- -1.262 ----- 0.284 RESID 8 (A): 0.482 0.248 ----- -2.418 -1.052 0.176 RESID 9 (G): 3.616 ----- ----- -1.798 ----- 0.168 RESID 10 (V): -3.826 0.223 ----- -4.692 -1.864 ----- RESID 11 (A): 3.186 0.065 ----- -3.184 -1.649 -0.401 RESID 12 (S): -1.029 0.005 ----- -3.799 -1.854 0.056 RESID 13 (L): 1.993 -0.351 ----- -4.326 -2.380 0.234 RESID 14 (P): ----- 0.246 ----- -4.865 -2.873 ----- RESID 15 (L): 0.922 0.087 ----- -2.988 -2.100 0.369 RESID 16 (L): -0.995 0.172 ----- -3.349 -2.221 0.168 RESID 17 (N): -2.877 -0.037 ----- -3.078 -2.253 -0.412 RESID 18 (V): -2.120 0.123 ----- -3.627 -2.307 ----- RESID 19 (I): -2.942 0.079 ----- -2.147 -1.397 ----- DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 17 Average Difference: 0.127 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 21 Average Difference: -0.023 +/- 0.201 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: 3.093 ppm Count: 18 Average Difference: 2.845 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 2.220 ppm Count: 15 Average Difference: 2.161 +/- 0.526 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 14 Average Difference: -0.125 +/- 0.301 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.928 -1.328 RESID 2 (G): CA 43.600 43.600 46.983 -3.383 RESID 2 (G): H 8.774 8.774 8.335 0.439 RESID 3 (L): N 121.400 121.400 120.664 0.736 RESID 3 (L): HA 4.211 4.211 4.248 -0.037 RESID 3 (L): CA 54.200 54.200 56.687 -2.486 RESID 3 (L): CB 39.600 39.600 41.742 -2.142 RESID 3 (L): H 8.093 8.093 7.867 0.226 RESID 4 (L): N 117.300 117.300 119.942 -2.642 RESID 4 (L): HA 4.166 4.166 4.013 0.153 RESID 4 (L): CA 54.000 54.000 57.462 -3.462 RESID 4 (L): CB 39.000 39.000 41.547 -2.547 RESID 4 (L): H 7.923 7.923 7.754 0.169 RESID 5 (S): N 113.900 113.900 112.202 1.698 RESID 5 (S): HA 4.262 4.262 4.235 0.027 RESID 5 (S): CA 57.300 57.300 59.934 -2.634 RESID 5 (S): CB 60.700 60.700 63.277 -2.577 RESID 5 (S): H 7.884 7.884 7.646 0.238 RESID 6 (Y): N 121.300 121.300 123.832 -2.532 RESID 6 (Y): HA 4.393 4.393 4.242 0.151 RESID 6 (Y): CA 57.200 57.200 59.885 -2.685 RESID 6 (Y): CB 36.000 36.000 39.245 -3.245 RESID 6 (Y): H 7.888 7.888 7.665 0.223 RESID 7 (G): N 107.100 107.100 104.508 2.592 RESID 7 (G): CA 43.600 43.600 44.944 -1.344 RESID 7 (G): H 8.291 8.291 7.674 0.617 RESID 8 (A): N 122.500 122.500 123.034 -0.534 RESID 8 (A): HA 4.179 4.179 4.244 -0.065 RESID 8 (A): CA 51.200 51.200 54.181 -2.982 RESID 8 (A): CB 16.300 16.300 19.266 -2.966 RESID 8 (A): H 7.976 7.976 7.913 0.063 RESID 9 (G): N 106.300 106.300 103.156 3.144 RESID 9 (G): CA 43.500 43.500 45.174 -1.674 RESID 9 (G): H 8.243 8.243 7.995 0.248 RESID 10 (V): N 118.900 118.900 118.564 0.336 RESID 10 (V): HA 3.963 3.963 3.812 0.151 RESID 10 (V): CA 61.300 61.300 65.013 -3.713 RESID 10 (V): CB 29.600 29.600 31.623 -2.023 RESID 11 (A): N 121.900 121.900 121.306 0.594 RESID 11 (A): HA 4.208 4.208 4.526 -0.318 RESID 11 (A): CA 50.700 50.700 53.930 -3.230 RESID 11 (A): CB 16.400 16.400 17.816 -1.416 RESID 11 (A): H 8.001 8.001 8.372 -0.371 RESID 12 (S): N 111.600 111.600 111.449 0.151 RESID 12 (S): HA 4.403 4.403 4.370 0.033 RESID 12 (S): CA 56.100 56.100 59.882 -3.782 RESID 12 (S): CB 61.400 61.400 63.013 -1.613 RESID 12 (S): H 7.712 7.712 8.134 -0.422 RESID 13 (L): N 123.300 123.300 120.508 2.792 RESID 13 (L): HA 4.488 4.488 4.635 -0.147 RESID 13 (L): CA 52.500 52.500 57.396 -4.896 RESID 13 (L): CB 38.900 38.900 41.241 -2.341 RESID 13 (L): H 7.875 7.875 7.328 0.547 RESID 14 (P): HA 4.462 4.462 4.332 0.130 RESID 14 (P): CA 61.900 61.900 65.691 -3.791 RESID 14 (P): CB 28.500 28.500 31.339 -2.839 RESID 15 (L): N 117.900 117.900 119.147 -1.247 RESID 15 (L): HA 4.079 4.079 4.103 -0.024 RESID 15 (L): CA 54.800 54.800 57.651 -2.852 RESID 15 (L): CB 39.500 39.500 41.671 -2.171 RESID 15 (L): H 7.910 7.910 7.822 0.088 RESID 16 (L): N 118.300 118.300 119.424 -1.124 RESID 16 (L): HA 4.050 4.050 3.952 0.098 RESID 16 (L): CA 54.600 54.600 58.346 -3.745 RESID 16 (L): CB 38.900 38.900 41.564 -2.664 RESID 16 (L): H 8.114 8.114 7.823 0.291 RESID 17 (N): N 116.100 116.100 117.920 -1.820 RESID 17 (N): HA 4.450 4.450 4.504 -0.054 RESID 17 (N): CA 52.900 52.900 55.770 -2.870 RESID 17 (N): CB 35.800 35.800 37.967 -2.167 RESID 17 (N): H 8.068 8.068 7.666 0.402 RESID 18 (V): N 117.700 117.700 119.457 -1.757 RESID 18 (V): HA 3.920 3.920 3.788 0.132 RESID 18 (V): CA 61.900 61.900 65.455 -3.555 RESID 18 (V): CB 29.500 29.500 31.712 -2.212 RESID 19 (I): N 116.700 116.700 119.774 -3.074 RESID 19 (I): HA 3.990 3.990 3.841 0.149 RESID 19 (I): CA 60.100 60.100 63.295 -3.195 RESID 19 (I): CB 36.000 36.000 38.268 -2.268 N HA C CA CB H RESID 3 (L): 0.736 -0.037 ----- -2.486 -2.142 0.226 RESID 4 (L): -2.642 0.153 ----- -3.462 -2.547 0.169 RESID 5 (S): 1.698 0.027 ----- -2.634 -2.577 0.238 RESID 6 (Y): -2.532 0.151 ----- -2.685 -3.245 0.223 RESID 7 (G): 2.592 ----- ----- -1.344 ----- 0.617 RESID 8 (A): -0.534 -0.065 ----- -2.982 -2.966 0.063 RESID 9 (G): 3.144 ----- ----- -1.674 ----- 0.248 RESID 10 (V): 0.336 0.151 ----- -3.713 -2.023 ----- RESID 11 (A): 0.594 -0.318 ----- -3.230 -1.416 -0.371 RESID 12 (S): 0.151 0.033 ----- -3.782 -1.613 -0.422 RESID 13 (L): 2.792 -0.147 ----- -4.896 -2.341 0.547 RESID 14 (P): ----- 0.130 ----- -3.791 -2.839 ----- RESID 15 (L): -1.247 -0.024 ----- -2.852 -2.171 0.088 RESID 16 (L): -1.124 0.098 ----- -3.745 -2.664 0.291 RESID 17 (N): -1.820 -0.054 ----- -2.870 -2.167 0.402 RESID 18 (V): -1.757 0.132 ----- -3.555 -2.212 ----- RESID 19 (I): -3.074 0.149 ----- -3.195 -2.268 ----- DATA CS_STAT_INFO N RMS: 1.916 ppm Count: 17 Average Difference: 0.236 +/- 1.960 ppm DATA CS_STAT_INFO HA RMS: 0.127 ppm Count: 21 Average Difference: -0.017 +/- 0.129 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: 3.226 ppm Count: 18 Average Difference: 3.127 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 2.392 ppm Count: 15 Average Difference: 2.346 +/- 0.483 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 14 Average Difference: -0.197 +/- 0.297 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.739 -0.139 RESID 2 (G): CA 43.600 43.600 44.906 -1.306 RESID 2 (G): H 8.774 8.774 8.027 0.747 RESID 3 (L): N 121.400 121.400 122.717 -1.317 RESID 3 (L): HA 4.211 4.211 4.218 -0.007 RESID 3 (L): CA 54.200 54.200 57.210 -3.010 RESID 3 (L): CB 39.600 39.600 41.776 -2.176 RESID 3 (L): H 8.093 8.093 8.174 -0.081 RESID 4 (L): N 117.300 117.300 119.870 -2.570 RESID 4 (L): HA 4.166 4.166 4.094 0.072 RESID 4 (L): CA 54.000 54.000 58.000 -4.000 RESID 4 (L): CB 39.000 39.000 41.063 -2.063 RESID 4 (L): H 7.923 7.923 8.169 -0.246 RESID 5 (S): N 113.900 113.900 114.328 -0.428 RESID 5 (S): HA 4.262 4.262 4.232 0.030 RESID 5 (S): CA 57.300 57.300 61.168 -3.868 RESID 5 (S): CB 60.700 60.700 62.952 -2.252 RESID 5 (S): H 7.884 7.884 8.104 -0.220 RESID 6 (Y): N 121.300 121.300 121.514 -0.214 RESID 6 (Y): HA 4.393 4.393 4.281 0.112 RESID 6 (Y): CA 57.200 57.200 60.510 -3.309 RESID 6 (Y): CB 36.000 36.000 38.883 -2.883 RESID 6 (Y): H 7.888 7.888 8.397 -0.509 RESID 7 (G): N 107.100 107.100 104.422 2.678 RESID 7 (G): CA 43.600 43.600 45.407 -1.807 RESID 7 (G): H 8.291 8.291 8.586 -0.295 RESID 8 (A): N 122.500 122.500 121.658 0.842 RESID 8 (A): HA 4.179 4.179 3.943 0.236 RESID 8 (A): CA 51.200 51.200 53.335 -2.135 RESID 8 (A): CB 16.300 16.300 17.073 -0.773 RESID 8 (A): H 7.976 7.976 8.147 -0.171 RESID 9 (G): N 106.300 106.300 103.765 2.535 RESID 9 (G): CA 43.500 43.500 45.161 -1.661 RESID 9 (G): H 8.243 8.243 8.116 0.127 RESID 10 (V): N 118.900 118.900 121.109 -2.209 RESID 10 (V): HA 3.963 3.963 3.810 0.153 RESID 10 (V): CA 61.300 61.300 64.028 -2.728 RESID 10 (V): CB 29.600 29.600 31.597 -1.997 RESID 11 (A): N 121.900 121.900 119.344 2.556 RESID 11 (A): HA 4.208 4.208 3.944 0.264 RESID 11 (A): CA 50.700 50.700 52.639 -1.939 RESID 11 (A): CB 16.400 16.400 17.410 -1.010 RESID 11 (A): H 8.001 8.001 7.531 0.470 RESID 12 (S): N 111.600 111.600 110.773 0.827 RESID 12 (S): HA 4.403 4.403 3.989 0.414 RESID 12 (S): CA 56.100 56.100 58.554 -2.454 RESID 12 (S): CB 61.400 61.400 62.727 -1.327 RESID 12 (S): H 7.712 7.712 8.384 -0.672 RESID 13 (L): N 123.300 123.300 117.949 5.351 RESID 13 (L): HA 4.488 4.488 4.073 0.415 RESID 13 (L): CA 52.500 52.500 55.980 -3.479 RESID 13 (L): CB 38.900 38.900 41.854 -2.954 RESID 13 (L): H 7.875 7.875 8.056 -0.181 RESID 14 (P): HA 4.462 4.462 4.388 0.074 RESID 14 (P): CA 61.900 61.900 64.081 -2.181 RESID 14 (P): CB 28.500 28.500 32.660 -4.160 RESID 15 (L): N 117.900 117.900 120.532 -2.632 RESID 15 (L): HA 4.079 4.079 4.081 -0.002 RESID 15 (L): CA 54.800 54.800 57.841 -3.041 RESID 15 (L): CB 39.500 39.500 41.712 -2.212 RESID 15 (L): H 7.910 7.910 8.121 -0.211 RESID 16 (L): N 118.300 118.300 119.125 -0.825 RESID 16 (L): HA 4.050 4.050 3.865 0.185 RESID 16 (L): CA 54.600 54.600 58.437 -3.837 RESID 16 (L): CB 38.900 38.900 41.068 -2.168 RESID 16 (L): H 8.114 8.114 8.128 -0.014 RESID 17 (N): N 116.100 116.100 116.676 -0.576 RESID 17 (N): HA 4.450 4.450 4.443 0.007 RESID 17 (N): CA 52.900 52.900 55.784 -2.884 RESID 17 (N): CB 35.800 35.800 37.888 -2.087 RESID 17 (N): H 8.068 8.068 7.905 0.163 RESID 18 (V): N 117.700 117.700 119.910 -2.210 RESID 18 (V): HA 3.920 3.920 3.733 0.187 RESID 18 (V): CA 61.900 61.900 65.498 -3.598 RESID 18 (V): CB 29.500 29.500 32.022 -2.522 RESID 19 (I): N 116.700 116.700 119.360 -2.660 RESID 19 (I): HA 3.990 3.990 3.946 0.044 RESID 19 (I): CA 60.100 60.100 62.226 -2.126 RESID 19 (I): CB 36.000 36.000 37.242 -1.242 N HA C CA CB H RESID 3 (L): -1.317 -0.007 ----- -3.010 -2.176 -0.081 RESID 4 (L): -2.570 0.072 ----- -4.000 -2.063 -0.246 RESID 5 (S): -0.428 0.030 ----- -3.868 -2.252 -0.220 RESID 6 (Y): -0.214 0.112 ----- -3.309 -2.883 -0.509 RESID 7 (G): 2.678 ----- ----- -1.807 ----- -0.295 RESID 8 (A): 0.842 0.236 ----- -2.135 -0.773 -0.171 RESID 9 (G): 2.535 ----- ----- -1.661 ----- 0.127 RESID 10 (V): -2.209 0.153 ----- -2.728 -1.997 ----- RESID 11 (A): 2.556 0.264 ----- -1.939 -1.010 0.470 RESID 12 (S): 0.827 0.414 ----- -2.454 -1.327 -0.672 RESID 13 (L): 5.351 0.415 ----- -3.479 -2.954 -0.181 RESID 14 (P): ----- 0.074 ----- -2.181 -4.160 ----- RESID 15 (L): -2.632 -0.002 ----- -3.041 -2.212 -0.211 RESID 16 (L): -0.825 0.185 ----- -3.837 -2.168 -0.014 RESID 17 (N): -0.576 0.007 ----- -2.884 -2.087 0.163 RESID 18 (V): -2.210 0.187 ----- -3.598 -2.522 ----- RESID 19 (I): -2.660 0.044 ----- -2.126 -1.242 ----- DATA CS_STAT_INFO N RMS: 2.217 ppm Count: 17 Average Difference: 0.058 +/- 2.284 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 21 Average Difference: -0.157 +/- 0.127 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: 2.859 ppm Count: 18 Average Difference: 2.742 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 2.275 ppm Count: 15 Average Difference: 2.122 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 14 Average Difference: 0.078 +/- 0.367 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.539 -0.939 RESID 2 (G): CA 43.600 43.600 44.629 -1.029 RESID 2 (G): H 8.774 8.774 8.096 0.678 RESID 3 (L): N 121.400 121.400 118.630 2.770 RESID 3 (L): HA 4.211 4.211 3.974 0.237 RESID 3 (L): CA 54.200 54.200 55.079 -0.879 RESID 3 (L): CB 39.600 39.600 41.086 -1.486 RESID 3 (L): H 8.093 8.093 8.124 -0.031 RESID 4 (L): N 117.300 117.300 120.823 -3.523 RESID 4 (L): HA 4.166 4.166 4.117 0.049 RESID 4 (L): CA 54.000 54.000 57.626 -3.626 RESID 4 (L): CB 39.000 39.000 41.719 -2.720 RESID 4 (L): H 7.923 7.923 8.131 -0.208 RESID 5 (S): N 113.900 113.900 113.470 0.430 RESID 5 (S): HA 4.262 4.262 4.177 0.085 RESID 5 (S): CA 57.300 57.300 61.161 -3.861 RESID 5 (S): CB 60.700 60.700 62.620 -1.921 RESID 5 (S): H 7.884 7.884 8.105 -0.221 RESID 6 (Y): N 121.300 121.300 121.625 -0.325 RESID 6 (Y): HA 4.393 4.393 4.327 0.066 RESID 6 (Y): CA 57.200 57.200 60.017 -2.817 RESID 6 (Y): CB 36.000 36.000 38.621 -2.621 RESID 6 (Y): H 7.888 7.888 8.187 -0.299 RESID 7 (G): N 107.100 107.100 103.845 3.255 RESID 7 (G): CA 43.600 43.600 44.138 -0.538 RESID 7 (G): H 8.291 8.291 8.312 -0.021 RESID 8 (A): N 122.500 122.500 122.277 0.223 RESID 8 (A): HA 4.179 4.179 4.186 -0.007 RESID 8 (A): CA 51.200 51.200 53.975 -2.775 RESID 8 (A): CB 16.300 16.300 19.167 -2.867 RESID 8 (A): H 7.976 7.976 7.230 0.746 RESID 9 (G): N 106.300 106.300 102.672 3.628 RESID 9 (G): CA 43.500 43.500 45.403 -1.903 RESID 9 (G): H 8.243 8.243 7.950 0.293 RESID 10 (V): N 118.900 118.900 124.065 -5.165 RESID 10 (V): HA 3.963 3.963 3.722 0.241 RESID 10 (V): CA 61.300 61.300 65.284 -3.984 RESID 10 (V): CB 29.600 29.600 30.750 -1.150 RESID 11 (A): N 121.900 121.900 120.548 1.352 RESID 11 (A): HA 4.208 4.208 4.030 0.178 RESID 11 (A): CA 50.700 50.700 54.495 -3.795 RESID 11 (A): CB 16.400 16.400 17.741 -1.341 RESID 11 (A): H 8.001 8.001 8.464 -0.463 RESID 12 (S): N 111.600 111.600 113.977 -2.377 RESID 12 (S): HA 4.403 4.403 4.296 0.107 RESID 12 (S): CA 56.100 56.100 60.911 -4.811 RESID 12 (S): CB 61.400 61.400 63.125 -1.725 RESID 12 (S): H 7.712 7.712 7.650 0.062 RESID 13 (L): N 123.300 123.300 120.885 2.415 RESID 13 (L): HA 4.488 4.488 4.725 -0.237 RESID 13 (L): CA 52.500 52.500 58.157 -5.657 RESID 13 (L): CB 38.900 38.900 41.012 -2.112 RESID 13 (L): H 7.875 7.875 8.029 -0.154 RESID 14 (P): HA 4.462 4.462 4.172 0.290 RESID 14 (P): CA 61.900 61.900 66.489 -4.589 RESID 14 (P): CB 28.500 28.500 31.293 -2.792 RESID 15 (L): N 117.900 117.900 117.381 0.519 RESID 15 (L): HA 4.079 4.079 3.997 0.082 RESID 15 (L): CA 54.800 54.800 57.851 -3.051 RESID 15 (L): CB 39.500 39.500 41.586 -2.086 RESID 15 (L): H 7.910 7.910 7.369 0.541 RESID 16 (L): N 118.300 118.300 119.058 -0.758 RESID 16 (L): HA 4.050 4.050 3.977 0.073 RESID 16 (L): CA 54.600 54.600 57.773 -3.174 RESID 16 (L): CB 38.900 38.900 40.580 -1.680 RESID 16 (L): H 8.114 8.114 7.539 0.575 RESID 17 (N): N 116.100 116.100 118.896 -2.796 RESID 17 (N): HA 4.450 4.450 4.487 -0.037 RESID 17 (N): CA 52.900 52.900 56.021 -3.121 RESID 17 (N): CB 35.800 35.800 38.435 -2.635 RESID 17 (N): H 8.068 8.068 8.194 -0.126 RESID 18 (V): N 117.700 117.700 119.917 -2.217 RESID 18 (V): HA 3.920 3.920 3.726 0.194 RESID 18 (V): CA 61.900 61.900 65.484 -3.584 RESID 18 (V): CB 29.500 29.500 31.994 -2.494 RESID 19 (I): N 116.700 116.700 119.465 -2.765 RESID 19 (I): HA 3.990 3.990 3.940 0.050 RESID 19 (I): CA 60.100 60.100 62.057 -1.957 RESID 19 (I): CB 36.000 36.000 37.105 -1.105 N HA C CA CB H RESID 3 (L): 2.770 0.237 ----- -0.879 -1.486 -0.031 RESID 4 (L): -3.523 0.049 ----- -3.626 -2.720 -0.208 RESID 5 (S): 0.430 0.085 ----- -3.861 -1.921 -0.221 RESID 6 (Y): -0.325 0.066 ----- -2.817 -2.621 -0.299 RESID 7 (G): 3.255 ----- ----- -0.538 ----- -0.021 RESID 8 (A): 0.223 -0.007 ----- -2.775 -2.867 0.746 RESID 9 (G): 3.628 ----- ----- -1.903 ----- 0.293 RESID 10 (V): -5.165 0.241 ----- -3.984 -1.150 ----- RESID 11 (A): 1.352 0.178 ----- -3.795 -1.341 -0.463 RESID 12 (S): -2.377 0.107 ----- -4.811 -1.725 0.062 RESID 13 (L): 2.415 -0.237 ----- -5.657 -2.112 -0.154 RESID 14 (P): ----- 0.290 ----- -4.589 -2.792 ----- RESID 15 (L): 0.519 0.082 ----- -3.051 -2.086 0.541 RESID 16 (L): -0.758 0.073 ----- -3.174 -1.680 0.575 RESID 17 (N): -2.796 -0.037 ----- -3.121 -2.635 -0.126 RESID 18 (V): -2.217 0.194 ----- -3.584 -2.494 ----- RESID 19 (I): -2.765 0.050 ----- -1.957 -1.105 ----- DATA CS_STAT_INFO N RMS: 2.500 ppm Count: 17 Average Difference: 0.369 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.153 ppm Count: 21 Average Difference: -0.046 +/- 0.149 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: 3.348 ppm Count: 18 Average Difference: 3.064 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 2.134 ppm Count: 15 Average Difference: 2.049 +/- 0.616 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 14 Average Difference: -0.098 +/- 0.395 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.104 -0.504 RESID 2 (G): CA 43.600 43.600 44.862 -1.262 RESID 2 (G): H 8.774 8.774 8.032 0.742 RESID 3 (L): N 121.400 121.400 118.419 2.981 RESID 3 (L): HA 4.211 4.211 3.908 0.303 RESID 3 (L): CA 54.200 54.200 55.582 -1.382 RESID 3 (L): CB 39.600 39.600 40.932 -1.332 RESID 3 (L): H 8.093 8.093 8.105 -0.012 RESID 4 (L): N 117.300 117.300 120.276 -2.976 RESID 4 (L): HA 4.166 4.166 4.057 0.109 RESID 4 (L): CA 54.000 54.000 57.868 -3.869 RESID 4 (L): CB 39.000 39.000 41.343 -2.343 RESID 4 (L): H 7.923 7.923 8.032 -0.109 RESID 5 (S): N 113.900 113.900 115.751 -1.851 RESID 5 (S): HA 4.262 4.262 4.231 0.030 RESID 5 (S): CA 57.300 57.300 60.868 -3.568 RESID 5 (S): CB 60.700 60.700 62.573 -1.873 RESID 5 (S): H 7.884 7.884 8.226 -0.342 RESID 6 (Y): N 121.300 121.300 120.513 0.787 RESID 6 (Y): HA 4.393 4.393 4.302 0.091 RESID 6 (Y): CA 57.200 57.200 60.412 -3.212 RESID 6 (Y): CB 36.000 36.000 38.740 -2.740 RESID 6 (Y): H 7.888 7.888 7.940 -0.052 RESID 7 (G): N 107.100 107.100 105.319 1.781 RESID 7 (G): CA 43.600 43.600 45.364 -1.764 RESID 7 (G): H 8.291 8.291 8.554 -0.263 RESID 8 (A): N 122.500 122.500 124.037 -1.537 RESID 8 (A): HA 4.179 4.179 4.099 0.080 RESID 8 (A): CA 51.200 51.200 52.825 -1.625 RESID 8 (A): CB 16.300 16.300 16.967 -0.667 RESID 8 (A): H 7.976 7.976 7.621 0.355 RESID 9 (G): N 106.300 106.300 111.349 -5.049 RESID 9 (G): CA 43.500 43.500 45.004 -1.504 RESID 9 (G): H 8.243 8.243 8.324 -0.081 RESID 10 (V): N 118.900 118.900 122.895 -3.995 RESID 10 (V): HA 3.963 3.963 3.582 0.381 RESID 10 (V): CA 61.300 61.300 65.582 -4.282 RESID 10 (V): CB 29.600 29.600 32.137 -2.537 RESID 11 (A): N 121.900 121.900 120.100 1.800 RESID 11 (A): HA 4.208 4.208 3.964 0.244 RESID 11 (A): CA 50.700 50.700 54.184 -3.484 RESID 11 (A): CB 16.400 16.400 17.115 -0.715 RESID 11 (A): H 8.001 8.001 7.842 0.159 RESID 12 (S): N 111.600 111.600 113.422 -1.822 RESID 12 (S): HA 4.403 4.403 4.433 -0.030 RESID 12 (S): CA 56.100 56.100 60.664 -4.564 RESID 12 (S): CB 61.400 61.400 63.137 -1.737 RESID 12 (S): H 7.712 7.712 7.661 0.051 RESID 13 (L): N 123.300 123.300 120.701 2.599 RESID 13 (L): HA 4.488 4.488 4.727 -0.239 RESID 13 (L): CA 52.500 52.500 57.456 -4.956 RESID 13 (L): CB 38.900 38.900 41.237 -2.337 RESID 13 (L): H 7.875 7.875 7.513 0.362 RESID 14 (P): HA 4.462 4.462 4.134 0.328 RESID 14 (P): CA 61.900 61.900 67.112 -5.212 RESID 14 (P): CB 28.500 28.500 31.325 -2.825 RESID 15 (L): N 117.900 117.900 116.638 1.262 RESID 15 (L): HA 4.079 4.079 4.071 0.008 RESID 15 (L): CA 54.800 54.800 57.756 -2.956 RESID 15 (L): CB 39.500 39.500 41.643 -2.143 RESID 15 (L): H 7.910 7.910 7.850 0.060 RESID 16 (L): N 118.300 118.300 118.888 -0.588 RESID 16 (L): HA 4.050 4.050 3.868 0.182 RESID 16 (L): CA 54.600 54.600 58.024 -3.424 RESID 16 (L): CB 38.900 38.900 41.316 -2.416 RESID 16 (L): H 8.114 8.114 7.871 0.243 RESID 17 (N): N 116.100 116.100 118.553 -2.453 RESID 17 (N): HA 4.450 4.450 4.450 -0.000 RESID 17 (N): CA 52.900 52.900 56.448 -3.548 RESID 17 (N): CB 35.800 35.800 38.766 -2.966 RESID 17 (N): H 8.068 8.068 8.524 -0.456 RESID 18 (V): N 117.700 117.700 119.547 -1.847 RESID 18 (V): HA 3.920 3.920 3.798 0.122 RESID 18 (V): CA 61.900 61.900 65.247 -3.347 RESID 18 (V): CB 29.500 29.500 31.771 -2.271 RESID 19 (I): N 116.700 116.700 119.872 -3.172 RESID 19 (I): HA 3.990 3.990 3.835 0.155 RESID 19 (I): CA 60.100 60.100 63.328 -3.228 RESID 19 (I): CB 36.000 36.000 38.281 -2.281 N HA C CA CB H RESID 3 (L): 2.981 0.303 ----- -1.382 -1.332 -0.012 RESID 4 (L): -2.976 0.109 ----- -3.869 -2.343 -0.109 RESID 5 (S): -1.851 0.030 ----- -3.568 -1.873 -0.342 RESID 6 (Y): 0.787 0.091 ----- -3.212 -2.740 -0.052 RESID 7 (G): 1.781 ----- ----- -1.764 ----- -0.263 RESID 8 (A): -1.537 0.080 ----- -1.625 -0.667 0.355 RESID 9 (G): -5.049 ----- ----- -1.504 ----- -0.081 RESID 10 (V): -3.995 0.381 ----- -4.282 -2.537 ----- RESID 11 (A): 1.800 0.244 ----- -3.484 -0.715 0.159 RESID 12 (S): -1.822 -0.030 ----- -4.564 -1.737 0.051 RESID 13 (L): 2.599 -0.239 ----- -4.956 -2.337 0.362 RESID 14 (P): ----- 0.328 ----- -5.212 -2.825 ----- RESID 15 (L): 1.262 0.008 ----- -2.956 -2.143 0.060 RESID 16 (L): -0.588 0.182 ----- -3.424 -2.416 0.243 RESID 17 (N): -2.453 -0.000 ----- -3.548 -2.966 -0.456 RESID 18 (V): -1.847 0.122 ----- -3.347 -2.271 ----- RESID 19 (I): -3.172 0.155 ----- -3.228 -2.281 ----- DATA CS_STAT_INFO N RMS: 2.471 ppm Count: 17 Average Difference: 0.858 +/- 2.388 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 21 Average Difference: -0.124 +/- 0.150 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: 3.393 ppm Count: 18 Average Difference: 3.177 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 2.187 ppm Count: 15 Average Difference: 2.079 +/- 0.702 ppm DATA CS_STAT_INFO HN RMS: 0.306 ppm Count: 14 Average Difference: -0.047 +/- 0.314 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.838 -1.238 RESID 2 (G): CA 43.600 43.600 45.096 -1.496 RESID 2 (G): H 8.774 8.774 8.148 0.626 RESID 3 (L): N 121.400 121.400 120.561 0.839 RESID 3 (L): HA 4.211 4.211 4.334 -0.123 RESID 3 (L): CA 54.200 54.200 54.971 -0.771 RESID 3 (L): CB 39.600 39.600 42.073 -2.473 RESID 3 (L): H 8.093 8.093 7.750 0.343 RESID 4 (L): N 117.300 117.300 121.755 -4.455 RESID 4 (L): HA 4.166 4.166 4.157 0.009 RESID 4 (L): CA 54.000 54.000 57.809 -3.809 RESID 4 (L): CB 39.000 39.000 41.415 -2.415 RESID 4 (L): H 7.923 7.923 7.958 -0.035 RESID 5 (S): N 113.900 113.900 114.384 -0.484 RESID 5 (S): HA 4.262 4.262 4.205 0.057 RESID 5 (S): CA 57.300 57.300 60.735 -3.435 RESID 5 (S): CB 60.700 60.700 62.514 -1.813 RESID 5 (S): H 7.884 7.884 8.361 -0.477 RESID 6 (Y): N 121.300 121.300 119.940 1.360 RESID 6 (Y): HA 4.393 4.393 4.493 -0.100 RESID 6 (Y): CA 57.200 57.200 58.290 -1.090 RESID 6 (Y): CB 36.000 36.000 38.316 -2.316 RESID 6 (Y): H 7.888 7.888 7.622 0.266 RESID 7 (G): N 107.100 107.100 107.215 -0.115 RESID 7 (G): CA 43.600 43.600 45.148 -1.548 RESID 7 (G): H 8.291 8.291 7.822 0.469 RESID 8 (A): N 122.500 122.500 121.752 0.748 RESID 8 (A): HA 4.179 4.179 4.212 -0.033 RESID 8 (A): CA 51.200 51.200 53.497 -2.297 RESID 8 (A): CB 16.300 16.300 19.262 -2.962 RESID 8 (A): H 7.976 7.976 7.708 0.268 RESID 9 (G): N 106.300 106.300 104.523 1.777 RESID 9 (G): CA 43.500 43.500 45.394 -1.893 RESID 9 (G): H 8.243 8.243 7.610 0.633 RESID 10 (V): N 118.900 118.900 122.881 -3.981 RESID 10 (V): HA 3.963 3.963 3.731 0.232 RESID 10 (V): CA 61.300 61.300 65.163 -3.863 RESID 10 (V): CB 29.600 29.600 31.941 -2.341 RESID 11 (A): N 121.900 121.900 120.138 1.762 RESID 11 (A): HA 4.208 4.208 4.141 0.067 RESID 11 (A): CA 50.700 50.700 54.057 -3.357 RESID 11 (A): CB 16.400 16.400 17.782 -1.382 RESID 11 (A): H 8.001 8.001 8.307 -0.306 RESID 12 (S): N 111.600 111.600 113.624 -2.024 RESID 12 (S): HA 4.403 4.403 4.308 0.095 RESID 12 (S): CA 56.100 56.100 60.396 -4.296 RESID 12 (S): CB 61.400 61.400 62.925 -1.525 RESID 12 (S): H 7.712 7.712 7.505 0.207 RESID 13 (L): N 123.300 123.300 122.061 1.239 RESID 13 (L): HA 4.488 4.488 4.583 -0.095 RESID 13 (L): CA 52.500 52.500 59.038 -6.538 RESID 13 (L): CB 38.900 38.900 39.591 -0.691 RESID 13 (L): H 7.875 7.875 7.513 0.362 RESID 14 (P): HA 4.462 4.462 4.205 0.257 RESID 14 (P): CA 61.900 61.900 66.018 -4.118 RESID 14 (P): CB 28.500 28.500 31.275 -2.775 RESID 15 (L): N 117.900 117.900 118.748 -0.848 RESID 15 (L): HA 4.079 4.079 3.969 0.110 RESID 15 (L): CA 54.800 54.800 57.966 -3.166 RESID 15 (L): CB 39.500 39.500 41.398 -1.898 RESID 15 (L): H 7.910 7.910 7.733 0.177 RESID 16 (L): N 118.300 118.300 119.335 -1.035 RESID 16 (L): HA 4.050 4.050 3.957 0.093 RESID 16 (L): CA 54.600 54.600 58.179 -3.579 RESID 16 (L): CB 38.900 38.900 41.120 -2.220 RESID 16 (L): H 8.114 8.114 7.647 0.467 RESID 17 (N): N 116.100 116.100 118.522 -2.422 RESID 17 (N): HA 4.450 4.450 4.478 -0.028 RESID 17 (N): CA 52.900 52.900 55.996 -3.096 RESID 17 (N): CB 35.800 35.800 38.174 -2.374 RESID 17 (N): H 8.068 8.068 7.813 0.255 RESID 18 (V): N 117.700 117.700 119.630 -1.930 RESID 18 (V): HA 3.920 3.920 3.739 0.181 RESID 18 (V): CA 61.900 61.900 65.810 -3.910 RESID 18 (V): CB 29.500 29.500 31.972 -2.472 RESID 19 (I): N 116.700 116.700 119.560 -2.860 RESID 19 (I): HA 3.990 3.990 3.928 0.062 RESID 19 (I): CA 60.100 60.100 62.434 -2.334 RESID 19 (I): CB 36.000 36.000 37.399 -1.399 N HA C CA CB H RESID 3 (L): 0.839 -0.123 ----- -0.771 -2.473 0.343 RESID 4 (L): -4.455 0.009 ----- -3.809 -2.415 -0.035 RESID 5 (S): -0.484 0.057 ----- -3.435 -1.813 -0.477 RESID 6 (Y): 1.360 -0.100 ----- -1.090 -2.316 0.266 RESID 7 (G): -0.115 ----- ----- -1.548 ----- 0.469 RESID 8 (A): 0.748 -0.033 ----- -2.297 -2.962 0.268 RESID 9 (G): 1.777 ----- ----- -1.893 ----- 0.633 RESID 10 (V): -3.981 0.232 ----- -3.863 -2.341 ----- RESID 11 (A): 1.762 0.067 ----- -3.357 -1.382 -0.306 RESID 12 (S): -2.024 0.095 ----- -4.296 -1.525 0.207 RESID 13 (L): 1.239 -0.095 ----- -6.538 -0.691 0.362 RESID 14 (P): ----- 0.257 ----- -4.118 -2.775 ----- RESID 15 (L): -0.848 0.110 ----- -3.166 -1.898 0.177 RESID 16 (L): -1.035 0.093 ----- -3.579 -2.220 0.467 RESID 17 (N): -2.422 -0.028 ----- -3.096 -2.374 0.255 RESID 18 (V): -1.930 0.181 ----- -3.910 -2.472 ----- RESID 19 (I): -2.860 0.062 ----- -2.334 -1.399 ----- DATA CS_STAT_INFO N RMS: 2.059 ppm Count: 17 Average Difference: 0.804 +/- 1.953 ppm DATA CS_STAT_INFO HA RMS: 0.132 ppm Count: 21 Average Difference: -0.072 +/- 0.113 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: 3.326 ppm Count: 18 Average Difference: 3.033 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 2.153 ppm Count: 15 Average Difference: 2.071 +/- 0.609 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 14 Average Difference: -0.232 +/- 0.320 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.890 -0.290 RESID 2 (G): CA 43.600 43.600 44.974 -1.373 RESID 2 (G): H 8.774 8.774 7.983 0.791 RESID 3 (L): N 121.400 121.400 120.656 0.744 RESID 3 (L): HA 4.211 4.211 4.571 -0.359 RESID 3 (L): CA 54.200 54.200 54.625 -0.425 RESID 3 (L): CB 39.600 39.600 42.205 -2.605 RESID 3 (L): H 8.093 8.093 7.739 0.354 RESID 4 (L): N 117.300 117.300 121.983 -4.683 RESID 4 (L): HA 4.166 4.166 4.112 0.054 RESID 4 (L): CA 54.000 54.000 57.686 -3.686 RESID 4 (L): CB 39.000 39.000 41.346 -2.346 RESID 4 (L): H 7.923 7.923 7.947 -0.024 RESID 5 (S): N 113.900 113.900 111.347 2.553 RESID 5 (S): HA 4.262 4.262 4.358 -0.096 RESID 5 (S): CA 57.300 57.300 59.811 -2.511 RESID 5 (S): CB 60.700 60.700 62.419 -1.719 RESID 5 (S): H 7.884 7.884 8.423 -0.539 RESID 6 (Y): N 121.300 121.300 122.373 -1.073 RESID 6 (Y): HA 4.393 4.393 4.283 0.110 RESID 6 (Y): CA 57.200 57.200 60.421 -3.221 RESID 6 (Y): CB 36.000 36.000 39.127 -3.127 RESID 6 (Y): H 7.888 7.888 7.584 0.304 RESID 7 (G): N 107.100 107.100 103.372 3.728 RESID 7 (G): CA 43.600 43.600 44.963 -1.363 RESID 7 (G): H 8.291 8.291 7.845 0.446 RESID 8 (A): N 122.500 122.500 122.102 0.398 RESID 8 (A): HA 4.179 4.179 4.549 -0.370 RESID 8 (A): CA 51.200 51.200 52.316 -1.115 RESID 8 (A): CB 16.300 16.300 19.067 -2.767 RESID 8 (A): H 7.976 7.976 7.983 -0.007 RESID 9 (G): N 106.300 106.300 106.381 -0.081 RESID 9 (G): CA 43.500 43.500 45.311 -1.811 RESID 9 (G): H 8.243 8.243 7.855 0.388 RESID 10 (V): N 118.900 118.900 121.385 -2.485 RESID 10 (V): HA 3.963 3.963 3.651 0.312 RESID 10 (V): CA 61.300 61.300 65.341 -4.041 RESID 10 (V): CB 29.600 29.600 31.765 -2.165 RESID 11 (A): N 121.900 121.900 117.968 3.932 RESID 11 (A): HA 4.208 4.208 4.207 0.001 RESID 11 (A): CA 50.700 50.700 52.553 -1.853 RESID 11 (A): CB 16.400 16.400 18.036 -1.636 RESID 11 (A): H 8.001 8.001 8.059 -0.058 RESID 12 (S): N 111.600 111.600 113.551 -1.951 RESID 12 (S): HA 4.403 4.403 4.630 -0.227 RESID 12 (S): CA 56.100 56.100 58.042 -1.942 RESID 12 (S): CB 61.400 61.400 63.384 -1.984 RESID 12 (S): H 7.712 7.712 7.639 0.073 RESID 13 (L): N 123.300 123.300 122.338 0.962 RESID 13 (L): HA 4.488 4.488 4.932 -0.444 RESID 13 (L): CA 52.500 52.500 56.591 -4.091 RESID 13 (L): CB 38.900 38.900 40.880 -1.980 RESID 13 (L): H 7.875 7.875 7.654 0.221 RESID 14 (P): HA 4.462 4.462 4.244 0.218 RESID 14 (P): CA 61.900 61.900 66.135 -4.235 RESID 14 (P): CB 28.500 28.500 31.174 -2.674 RESID 15 (L): N 117.900 117.900 118.398 -0.498 RESID 15 (L): HA 4.079 4.079 4.036 0.043 RESID 15 (L): CA 54.800 54.800 57.711 -2.911 RESID 15 (L): CB 39.500 39.500 41.596 -2.096 RESID 15 (L): H 7.910 7.910 8.126 -0.216 RESID 16 (L): N 118.300 118.300 118.872 -0.572 RESID 16 (L): HA 4.050 4.050 3.895 0.155 RESID 16 (L): CA 54.600 54.600 57.996 -3.396 RESID 16 (L): CB 38.900 38.900 41.339 -2.439 RESID 16 (L): H 8.114 8.114 7.767 0.347 RESID 17 (N): N 116.100 116.100 118.377 -2.277 RESID 17 (N): HA 4.450 4.450 4.469 -0.019 RESID 17 (N): CA 52.900 52.900 55.915 -3.015 RESID 17 (N): CB 35.800 35.800 38.041 -2.241 RESID 17 (N): H 8.068 8.068 8.055 0.013 RESID 18 (V): N 117.700 117.700 119.692 -1.992 RESID 18 (V): HA 3.920 3.920 3.778 0.142 RESID 18 (V): CA 61.900 61.900 65.475 -3.575 RESID 18 (V): CB 29.500 29.500 31.670 -2.170 RESID 19 (I): N 116.700 116.700 119.509 -2.809 RESID 19 (I): HA 3.990 3.990 3.964 0.026 RESID 19 (I): CA 60.100 60.100 62.257 -2.157 RESID 19 (I): CB 36.000 36.000 37.296 -1.296 N HA C CA CB H RESID 3 (L): 0.744 -0.359 ----- -0.425 -2.605 0.354 RESID 4 (L): -4.683 0.054 ----- -3.686 -2.346 -0.024 RESID 5 (S): 2.553 -0.096 ----- -2.511 -1.719 -0.539 RESID 6 (Y): -1.073 0.110 ----- -3.221 -3.127 0.304 RESID 7 (G): 3.728 ----- ----- -1.363 ----- 0.446 RESID 8 (A): 0.398 -0.370 ----- -1.115 -2.767 -0.007 RESID 9 (G): -0.081 ----- ----- -1.811 ----- 0.388 RESID 10 (V): -2.485 0.312 ----- -4.041 -2.165 ----- RESID 11 (A): 3.932 0.001 ----- -1.853 -1.636 -0.058 RESID 12 (S): -1.951 -0.227 ----- -1.942 -1.984 0.073 RESID 13 (L): 0.962 -0.444 ----- -4.091 -1.980 0.221 RESID 14 (P): ----- 0.218 ----- -4.235 -2.674 ----- RESID 15 (L): -0.498 0.043 ----- -2.911 -2.096 -0.216 RESID 16 (L): -0.572 0.155 ----- -3.396 -2.439 0.347 RESID 17 (N): -2.277 -0.019 ----- -3.015 -2.241 0.013 RESID 18 (V): -1.992 0.142 ----- -3.575 -2.170 ----- RESID 19 (I): -2.809 0.026 ----- -2.157 -1.296 ----- DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 17 Average Difference: 0.376 +/- 2.317 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 21 Average Difference: -0.004 +/- 0.203 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: 2.823 ppm Count: 18 Average Difference: 2.596 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 2.263 ppm Count: 15 Average Difference: 2.216 +/- 0.472 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 14 Average Difference: -0.149 +/- 0.328 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.384 -0.784 RESID 2 (G): CA 43.600 43.600 45.301 -1.701 RESID 2 (G): H 8.774 8.774 8.071 0.703 RESID 3 (L): N 121.400 121.400 121.612 -0.212 RESID 3 (L): HA 4.211 4.211 4.495 -0.284 RESID 3 (L): CA 54.200 54.200 55.426 -1.226 RESID 3 (L): CB 39.600 39.600 42.217 -2.617 RESID 3 (L): H 8.093 8.093 8.028 0.065 RESID 4 (L): N 117.300 117.300 121.428 -4.128 RESID 4 (L): HA 4.166 4.166 4.069 0.097 RESID 4 (L): CA 54.000 54.000 58.091 -4.091 RESID 4 (L): CB 39.000 39.000 41.499 -2.499 RESID 4 (L): H 7.923 7.923 8.027 -0.104 RESID 5 (S): N 113.900 113.900 114.178 -0.278 RESID 5 (S): HA 4.262 4.262 4.134 0.128 RESID 5 (S): CA 57.300 57.300 61.230 -3.930 RESID 5 (S): CB 60.700 60.700 62.651 -1.951 RESID 5 (S): H 7.884 7.884 7.949 -0.065 RESID 6 (Y): N 121.300 121.300 121.312 -0.012 RESID 6 (Y): HA 4.393 4.393 4.308 0.085 RESID 6 (Y): CA 57.200 57.200 59.658 -2.458 RESID 6 (Y): CB 36.000 36.000 38.809 -2.809 RESID 6 (Y): H 7.888 7.888 7.632 0.256 RESID 7 (G): N 107.100 107.100 105.428 1.672 RESID 7 (G): CA 43.600 43.600 45.630 -2.030 RESID 7 (G): H 8.291 8.291 8.516 -0.225 RESID 8 (A): N 122.500 122.500 121.807 0.693 RESID 8 (A): HA 4.179 4.179 3.872 0.307 RESID 8 (A): CA 51.200 51.200 53.282 -2.082 RESID 8 (A): CB 16.300 16.300 17.220 -0.920 RESID 8 (A): H 7.976 7.976 7.573 0.403 RESID 9 (G): N 106.300 106.300 103.684 2.616 RESID 9 (G): CA 43.500 43.500 45.025 -1.525 RESID 9 (G): H 8.243 8.243 8.124 0.119 RESID 10 (V): N 118.900 118.900 119.486 -0.586 RESID 10 (V): HA 3.963 3.963 3.734 0.229 RESID 10 (V): CA 61.300 61.300 64.796 -3.496 RESID 10 (V): CB 29.600 29.600 31.644 -2.044 RESID 11 (A): N 121.900 121.900 119.944 1.956 RESID 11 (A): HA 4.208 4.208 3.922 0.286 RESID 11 (A): CA 50.700 50.700 53.847 -3.147 RESID 11 (A): CB 16.400 16.400 16.750 -0.350 RESID 11 (A): H 8.001 8.001 8.415 -0.414 RESID 12 (S): N 111.600 111.600 113.098 -1.498 RESID 12 (S): HA 4.403 4.403 4.341 0.062 RESID 12 (S): CA 56.100 56.100 60.204 -4.104 RESID 12 (S): CB 61.400 61.400 63.245 -1.845 RESID 12 (S): H 7.712 7.712 8.419 -0.707 RESID 13 (L): N 123.300 123.300 122.476 0.824 RESID 13 (L): HA 4.488 4.488 4.790 -0.302 RESID 13 (L): CA 52.500 52.500 56.655 -4.155 RESID 13 (L): CB 38.900 38.900 39.925 -1.025 RESID 13 (L): H 7.875 7.875 7.765 0.110 RESID 14 (P): HA 4.462 4.462 4.239 0.223 RESID 14 (P): CA 61.900 61.900 66.526 -4.627 RESID 14 (P): CB 28.500 28.500 31.297 -2.797 RESID 15 (L): N 117.900 117.900 117.041 0.859 RESID 15 (L): HA 4.079 4.079 4.004 0.075 RESID 15 (L): CA 54.800 54.800 57.735 -2.935 RESID 15 (L): CB 39.500 39.500 41.513 -2.013 RESID 15 (L): H 7.910 7.910 7.503 0.407 RESID 16 (L): N 118.300 118.300 119.138 -0.838 RESID 16 (L): HA 4.050 4.050 3.891 0.159 RESID 16 (L): CA 54.600 54.600 58.442 -3.842 RESID 16 (L): CB 38.900 38.900 41.214 -2.314 RESID 16 (L): H 8.114 8.114 7.771 0.343 RESID 17 (N): N 116.100 116.100 118.331 -2.231 RESID 17 (N): HA 4.450 4.450 4.449 0.001 RESID 17 (N): CA 52.900 52.900 56.506 -3.606 RESID 17 (N): CB 35.800 35.800 38.807 -3.007 RESID 17 (N): H 8.068 8.068 8.138 -0.070 RESID 18 (V): N 117.700 117.700 120.629 -2.929 RESID 18 (V): HA 3.920 3.920 3.809 0.111 RESID 18 (V): CA 61.900 61.900 65.481 -3.581 RESID 18 (V): CB 29.500 29.500 31.885 -2.385 RESID 19 (I): N 116.700 116.700 119.720 -3.020 RESID 19 (I): HA 3.990 3.990 3.926 0.064 RESID 19 (I): CA 60.100 60.100 62.242 -2.142 RESID 19 (I): CB 36.000 36.000 37.435 -1.435 N HA C CA CB H RESID 3 (L): -0.212 -0.284 ----- -1.226 -2.617 0.065 RESID 4 (L): -4.128 0.097 ----- -4.091 -2.499 -0.104 RESID 5 (S): -0.278 0.128 ----- -3.930 -1.951 -0.065 RESID 6 (Y): -0.012 0.085 ----- -2.458 -2.809 0.256 RESID 7 (G): 1.672 ----- ----- -2.030 ----- -0.225 RESID 8 (A): 0.693 0.307 ----- -2.082 -0.920 0.403 RESID 9 (G): 2.616 ----- ----- -1.525 ----- 0.119 RESID 10 (V): -0.586 0.229 ----- -3.496 -2.044 ----- RESID 11 (A): 1.956 0.286 ----- -3.147 -0.350 -0.414 RESID 12 (S): -1.498 0.062 ----- -4.104 -1.845 -0.707 RESID 13 (L): 0.824 -0.302 ----- -4.155 -1.025 0.110 RESID 14 (P): ----- 0.223 ----- -4.627 -2.797 ----- RESID 15 (L): 0.859 0.075 ----- -2.935 -2.013 0.407 RESID 16 (L): -0.838 0.159 ----- -3.842 -2.314 0.343 RESID 17 (N): -2.231 0.001 ----- -3.606 -3.007 -0.070 RESID 18 (V): -2.929 0.111 ----- -3.581 -2.385 ----- RESID 19 (I): -3.020 0.064 ----- -2.142 -1.435 ----- DATA CS_STAT_INFO N RMS: 1.865 ppm Count: 17 Average Difference: 0.464 +/- 1.861 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 21 Average Difference: -0.109 +/- 0.194 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: 3.204 ppm Count: 18 Average Difference: 3.038 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 2.136 ppm Count: 15 Average Difference: 2.001 +/- 0.773 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 14 Average Difference: -0.059 +/- 0.365 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.074 -0.474 RESID 2 (G): CA 43.600 43.600 44.842 -1.242 RESID 2 (G): H 8.774 8.774 8.048 0.726 RESID 3 (L): N 121.400 121.400 118.798 2.602 RESID 3 (L): HA 4.211 4.211 4.033 0.178 RESID 3 (L): CA 54.200 54.200 55.584 -1.383 RESID 3 (L): CB 39.600 39.600 40.905 -1.305 RESID 3 (L): H 8.093 8.093 8.170 -0.077 RESID 4 (L): N 117.300 117.300 120.463 -3.163 RESID 4 (L): HA 4.166 4.166 4.053 0.113 RESID 4 (L): CA 54.000 54.000 58.003 -4.003 RESID 4 (L): CB 39.000 39.000 41.356 -2.356 RESID 4 (L): H 7.923 7.923 8.126 -0.203 RESID 5 (S): N 113.900 113.900 115.233 -1.333 RESID 5 (S): HA 4.262 4.262 4.188 0.074 RESID 5 (S): CA 57.300 57.300 60.874 -3.574 RESID 5 (S): CB 60.700 60.700 62.440 -1.740 RESID 5 (S): H 7.884 7.884 8.233 -0.349 RESID 6 (Y): N 121.300 121.300 120.443 0.857 RESID 6 (Y): HA 4.393 4.393 4.428 -0.035 RESID 6 (Y): CA 57.200 57.200 59.512 -2.312 RESID 6 (Y): CB 36.000 36.000 38.466 -2.466 RESID 6 (Y): H 7.888 7.888 8.043 -0.155 RESID 7 (G): N 107.100 107.100 106.164 0.936 RESID 7 (G): CA 43.600 43.600 45.367 -1.767 RESID 7 (G): H 8.291 8.291 8.369 -0.078 RESID 8 (A): N 122.500 122.500 122.487 0.013 RESID 8 (A): HA 4.179 4.179 3.945 0.234 RESID 8 (A): CA 51.200 51.200 53.008 -1.808 RESID 8 (A): CB 16.300 16.300 17.512 -1.212 RESID 8 (A): H 7.976 7.976 8.065 -0.089 RESID 9 (G): N 106.300 106.300 104.090 2.210 RESID 9 (G): CA 43.500 43.500 44.490 -0.990 RESID 9 (G): H 8.243 8.243 7.838 0.405 RESID 10 (V): N 118.900 118.900 121.427 -2.527 RESID 10 (V): HA 3.963 3.963 3.750 0.213 RESID 10 (V): CA 61.300 61.300 65.078 -3.778 RESID 10 (V): CB 29.600 29.600 32.026 -2.426 RESID 11 (A): N 121.900 121.900 121.670 0.230 RESID 11 (A): HA 4.208 4.208 4.231 -0.023 RESID 11 (A): CA 50.700 50.700 54.525 -3.825 RESID 11 (A): CB 16.400 16.400 17.790 -1.390 RESID 11 (A): H 8.001 8.001 8.206 -0.205 RESID 12 (S): N 111.600 111.600 113.001 -1.401 RESID 12 (S): HA 4.403 4.403 4.332 0.071 RESID 12 (S): CA 56.100 56.100 60.308 -4.208 RESID 12 (S): CB 61.400 61.400 62.755 -1.355 RESID 12 (S): H 7.712 7.712 8.226 -0.514 RESID 13 (L): N 123.300 123.300 121.878 1.422 RESID 13 (L): HA 4.488 4.488 4.619 -0.131 RESID 13 (L): CA 52.500 52.500 58.212 -5.712 RESID 13 (L): CB 38.900 38.900 39.263 -0.363 RESID 13 (L): H 7.875 7.875 7.455 0.420 RESID 14 (P): HA 4.462 4.462 4.236 0.226 RESID 14 (P): CA 61.900 61.900 65.946 -4.046 RESID 14 (P): CB 28.500 28.500 31.400 -2.900 RESID 15 (L): N 117.900 117.900 118.559 -0.659 RESID 15 (L): HA 4.079 4.079 4.006 0.073 RESID 15 (L): CA 54.800 54.800 57.755 -2.955 RESID 15 (L): CB 39.500 39.500 41.540 -2.040 RESID 15 (L): H 7.910 7.910 7.540 0.369 RESID 16 (L): N 118.300 118.300 118.958 -0.658 RESID 16 (L): HA 4.050 4.050 3.967 0.083 RESID 16 (L): CA 54.600 54.600 57.807 -3.208 RESID 16 (L): CB 38.900 38.900 40.613 -1.713 RESID 16 (L): H 8.114 8.114 7.650 0.464 RESID 17 (N): N 116.100 116.100 118.940 -2.840 RESID 17 (N): HA 4.450 4.450 4.445 0.005 RESID 17 (N): CA 52.900 52.900 56.404 -3.504 RESID 17 (N): CB 35.800 35.800 38.617 -2.817 RESID 17 (N): H 8.068 8.068 7.848 0.220 RESID 18 (V): N 117.700 117.700 120.432 -2.732 RESID 18 (V): HA 3.920 3.920 3.789 0.131 RESID 18 (V): CA 61.900 61.900 65.422 -3.522 RESID 18 (V): CB 29.500 29.500 31.807 -2.307 RESID 19 (I): N 116.700 116.700 119.717 -3.017 RESID 19 (I): HA 3.990 3.990 3.912 0.078 RESID 19 (I): CA 60.100 60.100 62.152 -2.052 RESID 19 (I): CB 36.000 36.000 37.329 -1.329 N HA C CA CB H RESID 3 (L): 2.602 0.178 ----- -1.383 -1.305 -0.077 RESID 4 (L): -3.163 0.113 ----- -4.003 -2.356 -0.203 RESID 5 (S): -1.333 0.074 ----- -3.574 -1.740 -0.349 RESID 6 (Y): 0.857 -0.035 ----- -2.312 -2.466 -0.155 RESID 7 (G): 0.936 ----- ----- -1.767 ----- -0.078 RESID 8 (A): 0.013 0.234 ----- -1.808 -1.212 -0.089 RESID 9 (G): 2.210 ----- ----- -0.990 ----- 0.405 RESID 10 (V): -2.527 0.213 ----- -3.778 -2.426 ----- RESID 11 (A): 0.230 -0.023 ----- -3.825 -1.390 -0.205 RESID 12 (S): -1.401 0.071 ----- -4.208 -1.355 -0.514 RESID 13 (L): 1.422 -0.131 ----- -5.712 -0.363 0.420 RESID 14 (P): ----- 0.226 ----- -4.046 -2.900 ----- RESID 15 (L): -0.659 0.073 ----- -2.955 -2.040 0.369 RESID 16 (L): -0.658 0.083 ----- -3.208 -1.713 0.464 RESID 17 (N): -2.840 0.005 ----- -3.504 -2.817 0.220 RESID 18 (V): -2.732 0.131 ----- -3.522 -2.307 ----- RESID 19 (I): -3.017 0.078 ----- -2.052 -1.329 ----- DATA CS_STAT_INFO N RMS: 1.897 ppm Count: 17 Average Difference: 0.620 +/- 1.848 ppm DATA CS_STAT_INFO HA RMS: 0.132 ppm Count: 21 Average Difference: -0.056 +/- 0.123 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: 3.236 ppm Count: 18 Average Difference: 2.994 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.969 ppm Count: 15 Average Difference: 1.848 +/- 0.703 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 14 Average Difference: -0.067 +/- 0.364 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.982 -0.382 RESID 2 (G): CA 43.600 43.600 44.995 -1.395 RESID 2 (G): H 8.774 8.774 7.963 0.811 RESID 3 (L): N 121.400 121.400 121.352 0.048 RESID 3 (L): HA 4.211 4.211 4.775 -0.564 RESID 3 (L): CA 54.200 54.200 55.309 -1.109 RESID 3 (L): CB 39.600 39.600 42.453 -2.853 RESID 3 (L): H 8.093 8.093 7.918 0.175 RESID 4 (L): N 117.300 117.300 122.118 -4.818 RESID 4 (L): HA 4.166 4.166 4.098 0.068 RESID 4 (L): CA 54.000 54.000 57.626 -3.626 RESID 4 (L): CB 39.000 39.000 41.499 -2.499 RESID 4 (L): H 7.923 7.923 8.151 -0.228 RESID 5 (S): N 113.900 113.900 113.280 0.620 RESID 5 (S): HA 4.262 4.262 4.087 0.175 RESID 5 (S): CA 57.300 57.300 61.097 -3.797 RESID 5 (S): CB 60.700 60.700 62.375 -1.675 RESID 5 (S): H 7.884 7.884 8.053 -0.169 RESID 6 (Y): N 121.300 121.300 120.852 0.448 RESID 6 (Y): HA 4.393 4.393 4.335 0.058 RESID 6 (Y): CA 57.200 57.200 59.964 -2.764 RESID 6 (Y): CB 36.000 36.000 38.794 -2.794 RESID 6 (Y): H 7.888 7.888 7.960 -0.072 RESID 7 (G): N 107.100 107.100 104.351 2.749 RESID 7 (G): CA 43.600 43.600 44.143 -0.543 RESID 7 (G): H 8.291 8.291 8.112 0.179 RESID 8 (A): N 122.500 122.500 122.210 0.290 RESID 8 (A): HA 4.179 4.179 4.174 0.005 RESID 8 (A): CA 51.200 51.200 54.279 -3.079 RESID 8 (A): CB 16.300 16.300 19.000 -2.700 RESID 8 (A): H 7.976 7.976 7.256 0.720 RESID 9 (G): N 106.300 106.300 104.093 2.207 RESID 9 (G): CA 43.500 43.500 45.123 -1.623 RESID 9 (G): H 8.243 8.243 8.242 0.001 RESID 10 (V): N 118.900 118.900 121.518 -2.618 RESID 10 (V): HA 3.963 3.963 3.928 0.035 RESID 10 (V): CA 61.300 61.300 63.980 -2.680 RESID 10 (V): CB 29.600 29.600 31.812 -2.212 RESID 11 (A): N 121.900 121.900 119.514 2.386 RESID 11 (A): HA 4.208 4.208 3.951 0.257 RESID 11 (A): CA 50.700 50.700 52.842 -2.142 RESID 11 (A): CB 16.400 16.400 17.267 -0.867 RESID 11 (A): H 8.001 8.001 8.532 -0.531 RESID 12 (S): N 111.600 111.600 111.788 -0.188 RESID 12 (S): HA 4.403 4.403 4.180 0.223 RESID 12 (S): CA 56.100 56.100 58.683 -2.583 RESID 12 (S): CB 61.400 61.400 63.205 -1.805 RESID 12 (S): H 7.712 7.712 8.495 -0.783 RESID 13 (L): N 123.300 123.300 119.433 3.867 RESID 13 (L): HA 4.488 4.488 4.212 0.276 RESID 13 (L): CA 52.500 52.500 55.592 -3.092 RESID 13 (L): CB 38.900 38.900 41.502 -2.602 RESID 13 (L): H 7.875 7.875 8.288 -0.413 RESID 14 (P): HA 4.462 4.462 4.416 0.046 RESID 14 (P): CA 61.900 61.900 64.405 -2.505 RESID 14 (P): CB 28.500 28.500 32.527 -4.027 RESID 15 (L): N 117.900 117.900 120.452 -2.552 RESID 15 (L): HA 4.079 4.079 4.080 -0.001 RESID 15 (L): CA 54.800 54.800 57.556 -2.756 RESID 15 (L): CB 39.500 39.500 41.700 -2.200 RESID 15 (L): H 7.910 7.910 8.083 -0.173 RESID 16 (L): N 118.300 118.300 118.953 -0.653 RESID 16 (L): HA 4.050 4.050 3.863 0.187 RESID 16 (L): CA 54.600 54.600 58.059 -3.459 RESID 16 (L): CB 38.900 38.900 41.275 -2.375 RESID 16 (L): H 8.114 8.114 8.054 0.060 RESID 17 (N): N 116.100 116.100 117.159 -1.059 RESID 17 (N): HA 4.450 4.450 4.433 0.017 RESID 17 (N): CA 52.900 52.900 55.806 -2.906 RESID 17 (N): CB 35.800 35.800 37.847 -2.047 RESID 17 (N): H 8.068 8.068 7.821 0.247 RESID 18 (V): N 117.700 117.700 119.783 -2.083 RESID 18 (V): HA 3.920 3.920 3.734 0.186 RESID 18 (V): CA 61.900 61.900 65.505 -3.605 RESID 18 (V): CB 29.500 29.500 32.021 -2.521 RESID 19 (I): N 116.700 116.700 119.302 -2.602 RESID 19 (I): HA 3.990 3.990 3.948 0.042 RESID 19 (I): CA 60.100 60.100 62.341 -2.241 RESID 19 (I): CB 36.000 36.000 37.287 -1.287 N HA C CA CB H RESID 3 (L): 0.048 -0.564 ----- -1.109 -2.853 0.175 RESID 4 (L): -4.818 0.068 ----- -3.626 -2.499 -0.228 RESID 5 (S): 0.620 0.175 ----- -3.797 -1.675 -0.169 RESID 6 (Y): 0.448 0.058 ----- -2.764 -2.794 -0.072 RESID 7 (G): 2.749 ----- ----- -0.543 ----- 0.179 RESID 8 (A): 0.290 0.005 ----- -3.079 -2.700 0.720 RESID 9 (G): 2.207 ----- ----- -1.623 ----- 0.001 RESID 10 (V): -2.618 0.035 ----- -2.680 -2.212 ----- RESID 11 (A): 2.386 0.257 ----- -2.142 -0.867 -0.531 RESID 12 (S): -0.188 0.223 ----- -2.583 -1.805 -0.783 RESID 13 (L): 3.867 0.276 ----- -3.092 -2.602 -0.413 RESID 14 (P): ----- 0.046 ----- -2.505 -4.027 ----- RESID 15 (L): -2.552 -0.001 ----- -2.756 -2.200 -0.173 RESID 16 (L): -0.653 0.187 ----- -3.459 -2.375 0.060 RESID 17 (N): -1.059 0.017 ----- -2.906 -2.047 0.247 RESID 18 (V): -2.083 0.186 ----- -3.605 -2.521 ----- RESID 19 (I): -2.602 0.042 ----- -2.241 -1.287 ----- DATA CS_STAT_INFO N RMS: 2.212 ppm Count: 17 Average Difference: 0.255 +/- 2.265 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 21 Average Difference: 0.004 +/- 0.223 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: 2.699 ppm Count: 18 Average Difference: 2.550 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 2.406 ppm Count: 15 Average Difference: 2.298 +/- 0.740 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 14 Average Difference: 0.013 +/- 0.437 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.167 0.433 RESID 2 (G): CA 43.600 43.600 45.234 -1.635 RESID 2 (G): H 8.774 8.774 8.129 0.645 RESID 3 (L): N 121.400 121.400 121.343 0.057 RESID 3 (L): HA 4.211 4.211 4.290 -0.079 RESID 3 (L): CA 54.200 54.200 56.265 -2.065 RESID 3 (L): CB 39.600 39.600 42.006 -2.406 RESID 3 (L): H 8.093 8.093 8.022 0.071 RESID 4 (L): N 117.300 117.300 120.390 -3.090 RESID 4 (L): HA 4.166 4.166 4.039 0.127 RESID 4 (L): CA 54.000 54.000 57.493 -3.493 RESID 4 (L): CB 39.000 39.000 41.573 -2.573 RESID 4 (L): H 7.923 7.923 7.921 0.002 RESID 5 (S): N 113.900 113.900 111.621 2.279 RESID 5 (S): HA 4.262 4.262 4.300 -0.038 RESID 5 (S): CA 57.300 57.300 59.547 -2.247 RESID 5 (S): CB 60.700 60.700 62.947 -2.247 RESID 5 (S): H 7.884 7.884 7.874 0.010 RESID 6 (Y): N 121.300 121.300 122.200 -0.900 RESID 6 (Y): HA 4.393 4.393 4.225 0.168 RESID 6 (Y): CA 57.200 57.200 60.054 -2.854 RESID 6 (Y): CB 36.000 36.000 39.138 -3.138 RESID 6 (Y): H 7.888 7.888 7.570 0.318 RESID 7 (G): N 107.100 107.100 104.753 2.347 RESID 7 (G): CA 43.600 43.600 45.037 -1.437 RESID 7 (G): H 8.291 8.291 7.689 0.602 RESID 8 (A): N 122.500 122.500 122.395 0.105 RESID 8 (A): HA 4.179 4.179 4.161 0.018 RESID 8 (A): CA 51.200 51.200 54.379 -3.179 RESID 8 (A): CB 16.300 16.300 19.252 -2.952 RESID 8 (A): H 7.976 7.976 8.045 -0.069 RESID 9 (G): N 106.300 106.300 103.805 2.495 RESID 9 (G): CA 43.500 43.500 44.786 -1.286 RESID 9 (G): H 8.243 8.243 8.284 -0.041 RESID 10 (V): N 118.900 118.900 118.154 0.746 RESID 10 (V): HA 3.963 3.963 3.620 0.343 RESID 10 (V): CA 61.300 61.300 62.708 -1.408 RESID 10 (V): CB 29.600 29.600 30.397 -0.797 RESID 11 (A): N 121.900 121.900 120.797 1.103 RESID 11 (A): HA 4.208 4.208 4.207 0.001 RESID 11 (A): CA 50.700 50.700 53.738 -3.038 RESID 11 (A): CB 16.400 16.400 18.482 -2.082 RESID 11 (A): H 8.001 8.001 8.141 -0.140 RESID 12 (S): N 111.600 111.600 114.037 -2.437 RESID 12 (S): HA 4.403 4.403 4.302 0.101 RESID 12 (S): CA 56.100 56.100 60.448 -4.348 RESID 12 (S): CB 61.400 61.400 63.033 -1.633 RESID 12 (S): H 7.712 7.712 8.487 -0.775 RESID 13 (L): N 123.300 123.300 122.097 1.203 RESID 13 (L): HA 4.488 4.488 4.682 -0.194 RESID 13 (L): CA 52.500 52.500 57.965 -5.465 RESID 13 (L): CB 38.900 38.900 40.482 -1.582 RESID 13 (L): H 7.875 7.875 7.416 0.459 RESID 14 (P): HA 4.462 4.462 4.284 0.178 RESID 14 (P): CA 61.900 61.900 66.472 -4.572 RESID 14 (P): CB 28.500 28.500 31.287 -2.787 RESID 15 (L): N 117.900 117.900 117.184 0.716 RESID 15 (L): HA 4.079 4.079 3.976 0.103 RESID 15 (L): CA 54.800 54.800 57.842 -3.042 RESID 15 (L): CB 39.500 39.500 41.542 -2.042 RESID 15 (L): H 7.910 7.910 7.328 0.582 RESID 16 (L): N 118.300 118.300 119.533 -1.233 RESID 16 (L): HA 4.050 4.050 3.891 0.159 RESID 16 (L): CA 54.600 54.600 58.416 -3.816 RESID 16 (L): CB 38.900 38.900 41.286 -2.386 RESID 16 (L): H 8.114 8.114 7.814 0.300 RESID 17 (N): N 116.100 116.100 118.319 -2.219 RESID 17 (N): HA 4.450 4.450 4.421 0.029 RESID 17 (N): CA 52.900 52.900 55.980 -3.080 RESID 17 (N): CB 35.800 35.800 38.544 -2.744 RESID 17 (N): H 8.068 8.068 8.388 -0.320 RESID 18 (V): N 117.700 117.700 119.311 -1.611 RESID 18 (V): HA 3.920 3.920 3.769 0.151 RESID 18 (V): CA 61.900 61.900 65.717 -3.817 RESID 18 (V): CB 29.500 29.500 31.770 -2.271 RESID 19 (I): N 116.700 116.700 119.874 -3.174 RESID 19 (I): HA 3.990 3.990 3.844 0.146 RESID 19 (I): CA 60.100 60.100 63.226 -3.126 RESID 19 (I): CB 36.000 36.000 38.249 -2.249 N HA C CA CB H RESID 3 (L): 0.057 -0.079 ----- -2.065 -2.406 0.071 RESID 4 (L): -3.090 0.127 ----- -3.493 -2.573 0.002 RESID 5 (S): 2.279 -0.038 ----- -2.247 -2.247 0.010 RESID 6 (Y): -0.900 0.168 ----- -2.854 -3.138 0.318 RESID 7 (G): 2.347 ----- ----- -1.437 ----- 0.602 RESID 8 (A): 0.105 0.018 ----- -3.179 -2.952 -0.069 RESID 9 (G): 2.495 ----- ----- -1.286 ----- -0.041 RESID 10 (V): 0.746 0.343 ----- -1.408 -0.797 ----- RESID 11 (A): 1.103 0.001 ----- -3.038 -2.082 -0.140 RESID 12 (S): -2.437 0.101 ----- -4.348 -1.633 -0.775 RESID 13 (L): 1.203 -0.194 ----- -5.465 -1.582 0.459 RESID 14 (P): ----- 0.178 ----- -4.572 -2.787 ----- RESID 15 (L): 0.716 0.103 ----- -3.042 -2.042 0.582 RESID 16 (L): -1.233 0.159 ----- -3.816 -2.386 0.300 RESID 17 (N): -2.219 0.029 ----- -3.080 -2.744 -0.320 RESID 18 (V): -1.611 0.151 ----- -3.817 -2.271 ----- RESID 19 (I): -3.174 0.146 ----- -3.126 -2.249 ----- DATA CS_STAT_INFO N RMS: 1.819 ppm Count: 17 Average Difference: 0.187 +/- 1.865 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 21 Average Difference: -0.000 +/- 0.193 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: 3.203 ppm Count: 18 Average Difference: 2.995 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 2.331 ppm Count: 15 Average Difference: 2.259 +/- 0.596 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 14 Average Difference: -0.117 +/- 0.398 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.431 -0.831 RESID 2 (G): CA 43.600 43.600 45.240 -1.640 RESID 2 (G): H 8.774 8.774 7.764 1.010 RESID 3 (L): N 121.400 121.400 118.629 2.771 RESID 3 (L): HA 4.211 4.211 4.029 0.182 RESID 3 (L): CA 54.200 54.200 55.237 -1.037 RESID 3 (L): CB 39.600 39.600 41.205 -1.605 RESID 3 (L): H 8.093 8.093 8.181 -0.088 RESID 4 (L): N 117.300 117.300 120.577 -3.277 RESID 4 (L): HA 4.166 4.166 4.151 0.015 RESID 4 (L): CA 54.000 54.000 57.471 -3.470 RESID 4 (L): CB 39.000 39.000 41.545 -2.545 RESID 4 (L): H 7.923 7.923 8.113 -0.190 RESID 5 (S): N 113.900 113.900 113.327 0.573 RESID 5 (S): HA 4.262 4.262 4.124 0.138 RESID 5 (S): CA 57.300 57.300 61.332 -4.032 RESID 5 (S): CB 60.700 60.700 62.458 -1.758 RESID 5 (S): H 7.884 7.884 8.214 -0.330 RESID 6 (Y): N 121.300 121.300 121.815 -0.515 RESID 6 (Y): HA 4.393 4.393 4.323 0.070 RESID 6 (Y): CA 57.200 57.200 60.420 -3.220 RESID 6 (Y): CB 36.000 36.000 38.301 -2.301 RESID 6 (Y): H 7.888 7.888 7.580 0.308 RESID 7 (G): N 107.100 107.100 103.819 3.281 RESID 7 (G): CA 43.600 43.600 45.342 -1.742 RESID 7 (G): H 8.291 8.291 8.030 0.261 RESID 8 (A): N 122.500 122.500 122.933 -0.433 RESID 8 (A): HA 4.179 4.179 4.328 -0.149 RESID 8 (A): CA 51.200 51.200 53.565 -2.365 RESID 8 (A): CB 16.300 16.300 18.761 -2.461 RESID 8 (A): H 7.976 7.976 7.559 0.417 RESID 9 (G): N 106.300 106.300 105.426 0.874 RESID 9 (G): CA 43.500 43.500 45.537 -2.037 RESID 9 (G): H 8.243 8.243 7.596 0.647 RESID 10 (V): N 118.900 118.900 122.290 -3.390 RESID 10 (V): HA 3.963 3.963 3.830 0.133 RESID 10 (V): CA 61.300 61.300 64.807 -3.507 RESID 10 (V): CB 29.600 29.600 31.858 -2.258 RESID 11 (A): N 121.900 121.900 121.439 0.461 RESID 11 (A): HA 4.208 4.208 4.041 0.167 RESID 11 (A): CA 50.700 50.700 53.166 -2.466 RESID 11 (A): CB 16.400 16.400 18.141 -1.741 RESID 11 (A): H 8.001 8.001 8.021 -0.020 RESID 12 (S): N 111.600 111.600 111.963 -0.363 RESID 12 (S): HA 4.403 4.403 4.935 -0.532 RESID 12 (S): CA 56.100 56.100 58.052 -1.952 RESID 12 (S): CB 61.400 61.400 63.627 -2.227 RESID 12 (S): H 7.712 7.712 8.173 -0.461 RESID 13 (L): N 123.300 123.300 118.792 4.508 RESID 13 (L): HA 4.488 4.488 4.593 -0.105 RESID 13 (L): CA 52.500 52.500 57.046 -4.546 RESID 13 (L): CB 38.900 38.900 40.992 -2.092 RESID 13 (L): H 7.875 7.875 7.915 -0.040 RESID 14 (P): HA 4.462 4.462 4.332 0.130 RESID 14 (P): CA 61.900 61.900 66.090 -4.190 RESID 14 (P): CB 28.500 28.500 31.436 -2.936 RESID 15 (L): N 117.900 117.900 118.066 -0.166 RESID 15 (L): HA 4.079 4.079 4.105 -0.026 RESID 15 (L): CA 54.800 54.800 58.038 -3.238 RESID 15 (L): CB 39.500 39.500 41.313 -1.813 RESID 15 (L): H 7.910 7.910 7.998 -0.088 RESID 16 (L): N 118.300 118.300 119.797 -1.497 RESID 16 (L): HA 4.050 4.050 3.996 0.054 RESID 16 (L): CA 54.600 54.600 57.956 -3.356 RESID 16 (L): CB 38.900 38.900 40.386 -1.486 RESID 16 (L): H 8.114 8.114 8.083 0.031 RESID 17 (N): N 116.100 116.100 119.052 -2.952 RESID 17 (N): HA 4.450 4.450 4.487 -0.037 RESID 17 (N): CA 52.900 52.900 55.929 -3.029 RESID 17 (N): CB 35.800 35.800 38.128 -2.328 RESID 17 (N): H 8.068 8.068 8.471 -0.403 RESID 18 (V): N 117.700 117.700 119.786 -2.086 RESID 18 (V): HA 3.920 3.920 3.817 0.103 RESID 18 (V): CA 61.900 61.900 65.532 -3.632 RESID 18 (V): CB 29.500 29.500 31.893 -2.393 RESID 19 (I): N 116.700 116.700 119.630 -2.930 RESID 19 (I): HA 3.990 3.990 3.829 0.161 RESID 19 (I): CA 60.100 60.100 63.140 -3.040 RESID 19 (I): CB 36.000 36.000 38.199 -2.199 N HA C CA CB H RESID 3 (L): 2.771 0.182 ----- -1.037 -1.605 -0.088 RESID 4 (L): -3.277 0.015 ----- -3.470 -2.545 -0.190 RESID 5 (S): 0.573 0.138 ----- -4.032 -1.758 -0.330 RESID 6 (Y): -0.515 0.070 ----- -3.220 -2.301 0.308 RESID 7 (G): 3.281 ----- ----- -1.742 ----- 0.261 RESID 8 (A): -0.433 -0.149 ----- -2.365 -2.461 0.417 RESID 9 (G): 0.874 ----- ----- -2.037 ----- 0.647 RESID 10 (V): -3.390 0.133 ----- -3.507 -2.258 ----- RESID 11 (A): 0.461 0.167 ----- -2.466 -1.741 -0.020 RESID 12 (S): -0.363 -0.532 ----- -1.952 -2.227 -0.461 RESID 13 (L): 4.508 -0.105 ----- -4.546 -2.092 -0.040 RESID 14 (P): ----- 0.130 ----- -4.190 -2.936 ----- RESID 15 (L): -0.166 -0.026 ----- -3.238 -1.813 -0.088 RESID 16 (L): -1.497 0.054 ----- -3.356 -1.486 0.031 RESID 17 (N): -2.952 -0.037 ----- -3.029 -2.328 -0.403 RESID 18 (V): -2.086 0.103 ----- -3.632 -2.393 ----- RESID 19 (I): -2.930 0.161 ----- -3.040 -2.199 ----- DATA CS_STAT_INFO N RMS: 2.269 ppm Count: 17 Average Difference: 0.351 +/- 2.310 ppm DATA CS_STAT_INFO HA RMS: 0.153 ppm Count: 21 Average Difference: -0.008 +/- 0.156 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: 3.064 ppm Count: 18 Average Difference: 2.917 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 2.176 ppm Count: 15 Average Difference: 2.143 +/- 0.394 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 14 Average Difference: -0.075 +/- 0.415 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.494 -0.894 RESID 2 (G): CA 43.600 43.600 44.767 -1.167 RESID 2 (G): H 8.774 8.774 8.034 0.740 RESID 3 (L): N 121.400 121.400 119.205 2.195 RESID 3 (L): HA 4.211 4.211 3.918 0.292 RESID 3 (L): CA 54.200 54.200 55.311 -1.111 RESID 3 (L): CB 39.600 39.600 41.258 -1.658 RESID 3 (L): H 8.093 8.093 8.188 -0.095 RESID 4 (L): N 117.300 117.300 120.563 -3.263 RESID 4 (L): HA 4.166 4.166 4.163 0.003 RESID 4 (L): CA 54.000 54.000 57.870 -3.870 RESID 4 (L): CB 39.000 39.000 40.996 -1.996 RESID 4 (L): H 7.923 7.923 8.025 -0.102 RESID 5 (S): N 113.900 113.900 112.012 1.888 RESID 5 (S): HA 4.262 4.262 4.332 -0.070 RESID 5 (S): CA 57.300 57.300 58.794 -1.494 RESID 5 (S): CB 60.700 60.700 62.392 -1.692 RESID 5 (S): H 7.884 7.884 8.370 -0.486 RESID 6 (Y): N 121.300 121.300 121.840 -0.540 RESID 6 (Y): HA 4.393 4.393 4.264 0.129 RESID 6 (Y): CA 57.200 57.200 59.719 -2.519 RESID 6 (Y): CB 36.000 36.000 39.379 -3.379 RESID 6 (Y): H 7.888 7.888 7.497 0.391 RESID 7 (G): N 107.100 107.100 104.025 3.075 RESID 7 (G): CA 43.600 43.600 44.701 -1.101 RESID 7 (G): H 8.291 8.291 7.851 0.440 RESID 8 (A): N 122.500 122.500 123.100 -0.600 RESID 8 (A): HA 4.179 4.179 4.277 -0.098 RESID 8 (A): CA 51.200 51.200 54.103 -2.903 RESID 8 (A): CB 16.300 16.300 19.512 -3.212 RESID 8 (A): H 7.976 7.976 7.758 0.218 RESID 9 (G): N 106.300 106.300 104.688 1.612 RESID 9 (G): CA 43.500 43.500 45.150 -1.649 RESID 9 (G): H 8.243 8.243 8.036 0.207 RESID 10 (V): N 118.900 118.900 120.338 -1.438 RESID 10 (V): HA 3.963 3.963 3.816 0.147 RESID 10 (V): CA 61.300 61.300 64.440 -3.140 RESID 10 (V): CB 29.600 29.600 31.678 -2.078 RESID 11 (A): N 121.900 121.900 117.657 4.243 RESID 11 (A): HA 4.208 4.208 4.415 -0.207 RESID 11 (A): CA 50.700 50.700 52.748 -2.049 RESID 11 (A): CB 16.400 16.400 18.904 -2.505 RESID 11 (A): H 8.001 8.001 7.791 0.210 RESID 12 (S): N 111.600 111.600 115.123 -3.523 RESID 12 (S): HA 4.403 4.403 4.330 0.073 RESID 12 (S): CA 56.100 56.100 60.497 -4.397 RESID 12 (S): CB 61.400 61.400 63.067 -1.667 RESID 12 (S): H 7.712 7.712 8.564 -0.852 RESID 13 (L): N 123.300 123.300 122.320 0.980 RESID 13 (L): HA 4.488 4.488 4.537 -0.049 RESID 13 (L): CA 52.500 52.500 58.294 -5.794 RESID 13 (L): CB 38.900 38.900 38.956 -0.056 RESID 13 (L): H 7.875 7.875 8.029 -0.154 RESID 14 (P): HA 4.462 4.462 4.231 0.231 RESID 14 (P): CA 61.900 61.900 66.017 -4.117 RESID 14 (P): CB 28.500 28.500 31.404 -2.904 RESID 15 (L): N 117.900 117.900 118.250 -0.350 RESID 15 (L): HA 4.079 4.079 3.987 0.092 RESID 15 (L): CA 54.800 54.800 57.831 -3.031 RESID 15 (L): CB 39.500 39.500 41.490 -1.990 RESID 15 (L): H 7.910 7.910 7.848 0.062 RESID 16 (L): N 118.300 118.300 119.483 -1.183 RESID 16 (L): HA 4.050 4.050 3.949 0.101 RESID 16 (L): CA 54.600 54.600 58.157 -3.557 RESID 16 (L): CB 38.900 38.900 41.240 -2.340 RESID 16 (L): H 8.114 8.114 7.764 0.350 RESID 17 (N): N 116.100 116.100 118.340 -2.240 RESID 17 (N): HA 4.450 4.450 4.470 -0.020 RESID 17 (N): CA 52.900 52.900 55.913 -3.013 RESID 17 (N): CB 35.800 35.800 38.201 -2.401 RESID 17 (N): H 8.068 8.068 7.952 0.116 RESID 18 (V): N 117.700 117.700 119.513 -1.813 RESID 18 (V): HA 3.920 3.920 3.796 0.124 RESID 18 (V): CA 61.900 61.900 65.428 -3.528 RESID 18 (V): CB 29.500 29.500 31.717 -2.217 RESID 19 (I): N 116.700 116.700 119.803 -3.103 RESID 19 (I): HA 3.990 3.990 3.839 0.151 RESID 19 (I): CA 60.100 60.100 63.281 -3.181 RESID 19 (I): CB 36.000 36.000 38.279 -2.279 N HA C CA CB H RESID 3 (L): 2.195 0.292 ----- -1.111 -1.658 -0.095 RESID 4 (L): -3.263 0.003 ----- -3.870 -1.996 -0.102 RESID 5 (S): 1.888 -0.070 ----- -1.494 -1.692 -0.486 RESID 6 (Y): -0.540 0.129 ----- -2.519 -3.379 0.391 RESID 7 (G): 3.075 ----- ----- -1.101 ----- 0.440 RESID 8 (A): -0.600 -0.098 ----- -2.903 -3.212 0.218 RESID 9 (G): 1.612 ----- ----- -1.649 ----- 0.207 RESID 10 (V): -1.438 0.147 ----- -3.140 -2.078 ----- RESID 11 (A): 4.243 -0.207 ----- -2.049 -2.505 0.210 RESID 12 (S): -3.523 0.073 ----- -4.397 -1.667 -0.852 RESID 13 (L): 0.980 -0.049 ----- -5.794 -0.056 -0.154 RESID 14 (P): ----- 0.231 ----- -4.117 -2.904 ----- RESID 15 (L): -0.350 0.092 ----- -3.031 -1.990 0.062 RESID 16 (L): -1.183 0.101 ----- -3.557 -2.340 0.350 RESID 17 (N): -2.240 -0.020 ----- -3.013 -2.401 0.116 RESID 18 (V): -1.813 0.124 ----- -3.528 -2.217 ----- RESID 19 (I): -3.103 0.151 ----- -3.181 -2.279 ----- DATA CS_STAT_INFO N RMS: 2.242 ppm Count: 17 Average Difference: 0.291 +/- 2.291 ppm DATA CS_STAT_INFO HA RMS: 0.121 ppm Count: 21 Average Difference: -0.040 +/- 0.117 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: 3.126 ppm Count: 18 Average Difference: 2.868 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 2.287 ppm Count: 15 Average Difference: 2.158 +/- 0.783 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 14 Average Difference: -0.075 +/- 0.402 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.660 -1.060 RESID 2 (G): CA 43.600 43.600 44.810 -1.210 RESID 2 (G): H 8.774 8.774 8.011 0.763 RESID 3 (L): N 121.400 121.400 119.811 1.589 RESID 3 (L): HA 4.211 4.211 4.069 0.142 RESID 3 (L): CA 54.200 54.200 54.918 -0.718 RESID 3 (L): CB 39.600 39.600 41.309 -1.709 RESID 3 (L): H 8.093 8.093 8.307 -0.214 RESID 4 (L): N 117.300 117.300 120.844 -3.544 RESID 4 (L): HA 4.166 4.166 4.149 0.017 RESID 4 (L): CA 54.000 54.000 57.327 -3.327 RESID 4 (L): CB 39.000 39.000 41.697 -2.697 RESID 4 (L): H 7.923 7.923 8.114 -0.191 RESID 5 (S): N 113.900 113.900 113.562 0.338 RESID 5 (S): HA 4.262 4.262 4.203 0.059 RESID 5 (S): CA 57.300 57.300 60.896 -3.596 RESID 5 (S): CB 60.700 60.700 62.744 -2.044 RESID 5 (S): H 7.884 7.884 7.902 -0.018 RESID 6 (Y): N 121.300 121.300 120.184 1.116 RESID 6 (Y): HA 4.393 4.393 4.312 0.081 RESID 6 (Y): CA 57.200 57.200 60.285 -3.085 RESID 6 (Y): CB 36.000 36.000 38.624 -2.624 RESID 6 (Y): H 7.888 7.888 8.123 -0.235 RESID 7 (G): N 107.100 107.100 103.974 3.126 RESID 7 (G): CA 43.600 43.600 44.383 -0.783 RESID 7 (G): H 8.291 8.291 8.031 0.260 RESID 8 (A): N 122.500 122.500 123.343 -0.843 RESID 8 (A): HA 4.179 4.179 4.298 -0.119 RESID 8 (A): CA 51.200 51.200 53.270 -2.070 RESID 8 (A): CB 16.300 16.300 19.006 -2.706 RESID 8 (A): H 7.976 7.976 7.330 0.646 RESID 9 (G): N 106.300 106.300 105.500 0.800 RESID 9 (G): CA 43.500 43.500 45.254 -1.754 RESID 9 (G): H 8.243 8.243 7.693 0.550 RESID 10 (V): N 118.900 118.900 121.922 -3.022 RESID 10 (V): HA 3.963 3.963 3.730 0.233 RESID 10 (V): CA 61.300 61.300 64.578 -3.278 RESID 10 (V): CB 29.600 29.600 31.693 -2.093 RESID 11 (A): N 121.900 121.900 119.752 2.148 RESID 11 (A): HA 4.208 4.208 4.171 0.037 RESID 11 (A): CA 50.700 50.700 53.284 -2.584 RESID 11 (A): CB 16.400 16.400 17.903 -1.503 RESID 11 (A): H 8.001 8.001 8.206 -0.205 RESID 12 (S): N 111.600 111.600 113.668 -2.068 RESID 12 (S): HA 4.403 4.403 4.462 -0.059 RESID 12 (S): CA 56.100 56.100 60.118 -4.018 RESID 12 (S): CB 61.400 61.400 62.898 -1.498 RESID 12 (S): H 7.712 7.712 7.743 -0.031 RESID 13 (L): N 123.300 123.300 121.591 1.709 RESID 13 (L): HA 4.488 4.488 4.746 -0.258 RESID 13 (L): CA 52.500 52.500 57.432 -4.932 RESID 13 (L): CB 38.900 38.900 41.110 -2.210 RESID 13 (L): H 7.875 7.875 7.466 0.409 RESID 14 (P): HA 4.462 4.462 4.240 0.222 RESID 14 (P): CA 61.900 61.900 66.514 -4.614 RESID 14 (P): CB 28.500 28.500 31.278 -2.778 RESID 15 (L): N 117.900 117.900 117.129 0.771 RESID 15 (L): HA 4.079 4.079 4.014 0.065 RESID 15 (L): CA 54.800 54.800 57.659 -2.859 RESID 15 (L): CB 39.500 39.500 41.620 -2.119 RESID 15 (L): H 7.910 7.910 7.793 0.117 RESID 16 (L): N 118.300 118.300 118.858 -0.558 RESID 16 (L): HA 4.050 4.050 3.874 0.176 RESID 16 (L): CA 54.600 54.600 57.888 -3.288 RESID 16 (L): CB 38.900 38.900 41.138 -2.238 RESID 16 (L): H 8.114 8.114 7.804 0.310 RESID 17 (N): N 116.100 116.100 118.800 -2.700 RESID 17 (N): HA 4.450 4.450 4.481 -0.031 RESID 17 (N): CA 52.900 52.900 56.172 -3.272 RESID 17 (N): CB 35.800 35.800 38.306 -2.506 RESID 17 (N): H 8.068 8.068 8.257 -0.189 RESID 18 (V): N 117.700 117.700 120.297 -2.597 RESID 18 (V): HA 3.920 3.920 3.800 0.120 RESID 18 (V): CA 61.900 61.900 65.454 -3.554 RESID 18 (V): CB 29.500 29.500 31.868 -2.368 RESID 19 (I): N 116.700 116.700 119.705 -3.005 RESID 19 (I): HA 3.990 3.990 3.921 0.069 RESID 19 (I): CA 60.100 60.100 62.117 -2.017 RESID 19 (I): CB 36.000 36.000 37.364 -1.364 N HA C CA CB H RESID 3 (L): 1.589 0.142 ----- -0.718 -1.709 -0.214 RESID 4 (L): -3.544 0.017 ----- -3.327 -2.697 -0.191 RESID 5 (S): 0.338 0.059 ----- -3.596 -2.044 -0.018 RESID 6 (Y): 1.116 0.081 ----- -3.085 -2.624 -0.235 RESID 7 (G): 3.126 ----- ----- -0.783 ----- 0.260 RESID 8 (A): -0.843 -0.119 ----- -2.070 -2.706 0.646 RESID 9 (G): 0.800 ----- ----- -1.754 ----- 0.550 RESID 10 (V): -3.022 0.233 ----- -3.278 -2.093 ----- RESID 11 (A): 2.148 0.037 ----- -2.584 -1.503 -0.205 RESID 12 (S): -2.068 -0.059 ----- -4.018 -1.498 -0.031 RESID 13 (L): 1.709 -0.258 ----- -4.932 -2.210 0.409 RESID 14 (P): ----- 0.222 ----- -4.614 -2.778 ----- RESID 15 (L): 0.771 0.065 ----- -2.859 -2.119 0.117 RESID 16 (L): -0.558 0.176 ----- -3.288 -2.238 0.310 RESID 17 (N): -2.700 -0.031 ----- -3.272 -2.506 -0.189 RESID 18 (V): -2.597 0.120 ----- -3.554 -2.368 ----- RESID 19 (I): -3.005 0.069 ----- -2.017 -1.364 ----- DATA CS_STAT_INFO N RMS: 2.081 ppm Count: 17 Average Difference: 0.459 +/- 2.092 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 21 Average Difference: 0.011 +/- 0.151 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: 3.065 ppm Count: 18 Average Difference: 2.831 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 2.211 ppm Count: 15 Average Difference: 2.164 +/- 0.469 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 14 Average Difference: -0.141 +/- 0.349 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.998 -0.398 RESID 2 (G): CA 43.600 43.600 45.270 -1.670 RESID 2 (G): H 8.774 8.774 8.055 0.719 RESID 3 (L): N 121.400 121.400 122.086 -0.686 RESID 3 (L): HA 4.211 4.211 4.288 -0.077 RESID 3 (L): CA 54.200 54.200 57.208 -3.008 RESID 3 (L): CB 39.600 39.600 41.929 -2.329 RESID 3 (L): H 8.093 8.093 8.085 0.008 RESID 4 (L): N 117.300 117.300 119.723 -2.423 RESID 4 (L): HA 4.166 4.166 4.011 0.155 RESID 4 (L): CA 54.000 54.000 57.827 -3.827 RESID 4 (L): CB 39.000 39.000 41.686 -2.686 RESID 4 (L): H 7.923 7.923 8.157 -0.234 RESID 5 (S): N 113.900 113.900 113.981 -0.081 RESID 5 (S): HA 4.262 4.262 4.053 0.209 RESID 5 (S): CA 57.300 57.300 61.121 -3.821 RESID 5 (S): CB 60.700 60.700 62.396 -1.696 RESID 5 (S): H 7.884 7.884 7.503 0.381 RESID 6 (Y): N 121.300 121.300 123.437 -2.137 RESID 6 (Y): HA 4.393 4.393 4.329 0.064 RESID 6 (Y): CA 57.200 57.200 60.576 -3.376 RESID 6 (Y): CB 36.000 36.000 38.376 -2.376 RESID 6 (Y): H 7.888 7.888 7.441 0.447 RESID 7 (G): N 107.100 107.100 104.390 2.710 RESID 7 (G): CA 43.600 43.600 44.359 -0.759 RESID 7 (G): H 8.291 8.291 8.100 0.191 RESID 8 (A): N 122.500 122.500 122.960 -0.460 RESID 8 (A): HA 4.179 4.179 4.149 0.030 RESID 8 (A): CA 51.200 51.200 53.582 -2.382 RESID 8 (A): CB 16.300 16.300 19.454 -3.155 RESID 8 (A): H 7.976 7.976 7.244 0.732 RESID 9 (G): N 106.300 106.300 103.853 2.447 RESID 9 (G): CA 43.500 43.500 45.061 -1.561 RESID 9 (G): H 8.243 8.243 7.883 0.360 RESID 10 (V): N 118.900 118.900 120.544 -1.644 RESID 10 (V): HA 3.963 3.963 3.965 -0.002 RESID 10 (V): CA 61.300 61.300 64.258 -2.958 RESID 10 (V): CB 29.600 29.600 32.178 -2.578 RESID 11 (A): N 121.900 121.900 120.457 1.443 RESID 11 (A): HA 4.208 4.208 4.399 -0.191 RESID 11 (A): CA 50.700 50.700 53.300 -2.600 RESID 11 (A): CB 16.400 16.400 18.916 -2.515 RESID 11 (A): H 8.001 8.001 8.486 -0.485 RESID 12 (S): N 111.600 111.600 112.436 -0.836 RESID 12 (S): HA 4.403 4.403 4.298 0.105 RESID 12 (S): CA 56.100 56.100 60.239 -4.139 RESID 12 (S): CB 61.400 61.400 63.071 -1.671 RESID 12 (S): H 7.712 7.712 8.049 -0.337 RESID 13 (L): N 123.300 123.300 122.104 1.196 RESID 13 (L): HA 4.488 4.488 4.720 -0.232 RESID 13 (L): CA 52.500 52.500 57.747 -5.247 RESID 13 (L): CB 38.900 38.900 40.723 -1.823 RESID 13 (L): H 7.875 7.875 7.433 0.442 RESID 14 (P): HA 4.462 4.462 4.298 0.164 RESID 14 (P): CA 61.900 61.900 66.433 -4.533 RESID 14 (P): CB 28.500 28.500 31.334 -2.834 RESID 15 (L): N 117.900 117.900 117.211 0.689 RESID 15 (L): HA 4.079 4.079 3.988 0.091 RESID 15 (L): CA 54.800 54.800 57.764 -2.964 RESID 15 (L): CB 39.500 39.500 41.581 -2.081 RESID 15 (L): H 7.910 7.910 7.350 0.560 RESID 16 (L): N 118.300 118.300 119.438 -1.138 RESID 16 (L): HA 4.050 4.050 3.897 0.153 RESID 16 (L): CA 54.600 54.600 58.332 -3.732 RESID 16 (L): CB 38.900 38.900 41.370 -2.470 RESID 16 (L): H 8.114 8.114 7.953 0.161 RESID 17 (N): N 116.100 116.100 118.728 -2.628 RESID 17 (N): HA 4.450 4.450 4.404 0.046 RESID 17 (N): CA 52.900 52.900 56.114 -3.214 RESID 17 (N): CB 35.800 35.800 38.445 -2.645 RESID 17 (N): H 8.068 8.068 8.366 -0.298 RESID 18 (V): N 117.700 117.700 119.708 -2.008 RESID 18 (V): HA 3.920 3.920 3.760 0.161 RESID 18 (V): CA 61.900 61.900 65.764 -3.864 RESID 18 (V): CB 29.500 29.500 31.807 -2.307 RESID 19 (I): N 116.700 116.700 119.583 -2.883 RESID 19 (I): HA 3.990 3.990 3.928 0.062 RESID 19 (I): CA 60.100 60.100 62.103 -2.003 RESID 19 (I): CB 36.000 36.000 37.195 -1.195 N HA C CA CB H RESID 3 (L): -0.686 -0.077 ----- -3.008 -2.329 0.008 RESID 4 (L): -2.423 0.155 ----- -3.827 -2.686 -0.234 RESID 5 (S): -0.081 0.209 ----- -3.821 -1.696 0.381 RESID 6 (Y): -2.137 0.064 ----- -3.376 -2.376 0.447 RESID 7 (G): 2.710 ----- ----- -0.759 ----- 0.191 RESID 8 (A): -0.460 0.030 ----- -2.382 -3.155 0.732 RESID 9 (G): 2.447 ----- ----- -1.561 ----- 0.360 RESID 10 (V): -1.644 -0.002 ----- -2.958 -2.578 ----- RESID 11 (A): 1.443 -0.191 ----- -2.600 -2.515 -0.485 RESID 12 (S): -0.836 0.105 ----- -4.139 -1.671 -0.337 RESID 13 (L): 1.196 -0.232 ----- -5.247 -1.823 0.442 RESID 14 (P): ----- 0.164 ----- -4.533 -2.834 ----- RESID 15 (L): 0.689 0.091 ----- -2.964 -2.081 0.560 RESID 16 (L): -1.138 0.153 ----- -3.732 -2.470 0.161 RESID 17 (N): -2.628 0.046 ----- -3.214 -2.645 -0.298 RESID 18 (V): -2.008 0.161 ----- -3.864 -2.307 ----- RESID 19 (I): -2.883 0.062 ----- -2.003 -1.195 ----- DATA CS_STAT_INFO N RMS: 1.758 ppm Count: 17 Average Difference: 0.520 +/- 1.731 ppm DATA CS_STAT_INFO HA RMS: 0.129 ppm Count: 21 Average Difference: -0.029 +/- 0.129 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: 3.282 ppm Count: 18 Average Difference: 3.092 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 2.344 ppm Count: 15 Average Difference: 2.291 +/- 0.514 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 14 Average Difference: -0.189 +/- 0.401 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.844 -0.244 RESID 2 (G): CA 43.600 43.600 45.577 -1.977 RESID 2 (G): H 8.774 8.774 7.912 0.862 RESID 3 (L): N 121.400 121.400 118.137 3.263 RESID 3 (L): HA 4.211 4.211 3.806 0.405 RESID 3 (L): CA 54.200 54.200 55.727 -1.527 RESID 3 (L): CB 39.600 39.600 40.325 -0.725 RESID 3 (L): H 8.093 8.093 8.089 0.004 RESID 4 (L): N 117.300 117.300 120.032 -2.732 RESID 4 (L): HA 4.166 4.166 4.084 0.082 RESID 4 (L): CA 54.000 54.000 57.898 -3.898 RESID 4 (L): CB 39.000 39.000 41.316 -2.316 RESID 4 (L): H 7.923 7.923 7.986 -0.063 RESID 5 (S): N 113.900 113.900 113.980 -0.080 RESID 5 (S): HA 4.262 4.262 4.277 -0.015 RESID 5 (S): CA 57.300 57.300 60.664 -3.364 RESID 5 (S): CB 60.700 60.700 62.701 -2.001 RESID 5 (S): H 7.884 7.884 8.169 -0.285 RESID 6 (Y): N 121.300 121.300 124.029 -2.729 RESID 6 (Y): HA 4.393 4.393 4.324 0.069 RESID 6 (Y): CA 57.200 57.200 59.954 -2.754 RESID 6 (Y): CB 36.000 36.000 38.558 -2.558 RESID 6 (Y): H 7.888 7.888 7.741 0.147 RESID 7 (G): N 107.100 107.100 105.315 1.785 RESID 7 (G): CA 43.600 43.600 44.828 -1.228 RESID 7 (G): H 8.291 8.291 7.774 0.517 RESID 8 (A): N 122.500 122.500 123.447 -0.947 RESID 8 (A): HA 4.179 4.179 3.992 0.187 RESID 8 (A): CA 51.200 51.200 52.971 -1.771 RESID 8 (A): CB 16.300 16.300 17.922 -1.622 RESID 8 (A): H 7.976 7.976 7.820 0.156 RESID 9 (G): N 106.300 106.300 103.503 2.797 RESID 9 (G): CA 43.500 43.500 44.297 -0.797 RESID 9 (G): H 8.243 8.243 7.805 0.438 RESID 10 (V): N 118.900 118.900 123.756 -4.856 RESID 10 (V): HA 3.963 3.963 3.672 0.291 RESID 10 (V): CA 61.300 61.300 65.180 -3.880 RESID 10 (V): CB 29.600 29.600 31.598 -1.998 RESID 11 (A): N 121.900 121.900 120.759 1.141 RESID 11 (A): HA 4.208 4.208 4.219 -0.011 RESID 11 (A): CA 50.700 50.700 54.315 -3.615 RESID 11 (A): CB 16.400 16.400 17.778 -1.378 RESID 11 (A): H 8.001 8.001 8.490 -0.489 RESID 12 (S): N 111.600 111.600 114.378 -2.778 RESID 12 (S): HA 4.403 4.403 4.225 0.178 RESID 12 (S): CA 56.100 56.100 60.736 -4.636 RESID 12 (S): CB 61.400 61.400 63.027 -1.627 RESID 12 (S): H 7.712 7.712 7.592 0.120 RESID 13 (L): N 123.300 123.300 121.510 1.790 RESID 13 (L): HA 4.488 4.488 4.527 -0.039 RESID 13 (L): CA 52.500 52.500 58.405 -5.905 RESID 13 (L): CB 38.900 38.900 40.071 -1.171 RESID 13 (L): H 7.875 7.875 7.546 0.329 RESID 14 (P): HA 4.462 4.462 4.217 0.245 RESID 14 (P): CA 61.900 61.900 65.871 -3.971 RESID 14 (P): CB 28.500 28.500 31.297 -2.797 RESID 15 (L): N 117.900 117.900 118.726 -0.826 RESID 15 (L): HA 4.079 4.079 3.971 0.108 RESID 15 (L): CA 54.800 54.800 57.850 -3.050 RESID 15 (L): CB 39.500 39.500 41.406 -1.906 RESID 15 (L): H 7.910 7.910 7.768 0.142 RESID 16 (L): N 118.300 118.300 119.216 -0.916 RESID 16 (L): HA 4.050 4.050 3.942 0.108 RESID 16 (L): CA 54.600 54.600 58.145 -3.545 RESID 16 (L): CB 38.900 38.900 41.056 -2.156 RESID 16 (L): H 8.114 8.114 7.610 0.504 RESID 17 (N): N 116.100 116.100 118.332 -2.232 RESID 17 (N): HA 4.450 4.450 4.480 -0.030 RESID 17 (N): CA 52.900 52.900 56.053 -3.153 RESID 17 (N): CB 35.800 35.800 38.390 -2.590 RESID 17 (N): H 8.068 8.068 7.605 0.463 RESID 18 (V): N 117.700 117.700 119.484 -1.784 RESID 18 (V): HA 3.920 3.920 3.734 0.186 RESID 18 (V): CA 61.900 61.900 65.534 -3.634 RESID 18 (V): CB 29.500 29.500 32.058 -2.558 RESID 19 (I): N 116.700 116.700 119.740 -3.040 RESID 19 (I): HA 3.990 3.990 3.822 0.168 RESID 19 (I): CA 60.100 60.100 63.141 -3.041 RESID 19 (I): CB 36.000 36.000 38.246 -2.246 N HA C CA CB H RESID 3 (L): 3.263 0.405 ----- -1.527 -0.725 0.004 RESID 4 (L): -2.732 0.082 ----- -3.898 -2.316 -0.063 RESID 5 (S): -0.080 -0.015 ----- -3.364 -2.001 -0.285 RESID 6 (Y): -2.729 0.069 ----- -2.754 -2.558 0.147 RESID 7 (G): 1.785 ----- ----- -1.228 ----- 0.517 RESID 8 (A): -0.947 0.187 ----- -1.771 -1.622 0.156 RESID 9 (G): 2.797 ----- ----- -0.797 ----- 0.438 RESID 10 (V): -4.856 0.291 ----- -3.880 -1.998 ----- RESID 11 (A): 1.141 -0.011 ----- -3.615 -1.378 -0.489 RESID 12 (S): -2.778 0.178 ----- -4.636 -1.627 0.120 RESID 13 (L): 1.790 -0.039 ----- -5.905 -1.171 0.329 RESID 14 (P): ----- 0.245 ----- -3.971 -2.797 ----- RESID 15 (L): -0.826 0.108 ----- -3.050 -1.906 0.142 RESID 16 (L): -0.916 0.108 ----- -3.545 -2.156 0.504 RESID 17 (N): -2.232 -0.030 ----- -3.153 -2.590 0.463 RESID 18 (V): -1.784 0.186 ----- -3.634 -2.558 ----- RESID 19 (I): -3.040 0.168 ----- -3.041 -2.246 ----- DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 17 Average Difference: 0.729 +/- 2.281 ppm DATA CS_STAT_INFO HA RMS: 0.161 ppm Count: 21 Average Difference: -0.110 +/- 0.120 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: 3.334 ppm Count: 18 Average Difference: 3.097 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 2.056 ppm Count: 15 Average Difference: 1.977 +/- 0.584 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 14 Average Difference: -0.203 +/- 0.351 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 109.072 -1.472 RESID 2 (G): CA 43.600 43.600 46.708 -3.108 RESID 2 (G): H 8.774 8.774 8.366 0.408 RESID 3 (L): N 121.400 121.400 120.898 0.502 RESID 3 (L): HA 4.211 4.211 4.243 -0.032 RESID 3 (L): CA 54.200 54.200 56.770 -2.570 RESID 3 (L): CB 39.600 39.600 41.725 -2.125 RESID 3 (L): H 8.093 8.093 7.869 0.224 RESID 4 (L): N 117.300 117.300 121.158 -3.858 RESID 4 (L): HA 4.166 4.166 4.163 0.003 RESID 4 (L): CA 54.000 54.000 57.709 -3.709 RESID 4 (L): CB 39.000 39.000 40.893 -1.893 RESID 4 (L): H 7.923 7.923 8.009 -0.086 RESID 5 (S): N 113.900 113.900 112.465 1.435 RESID 5 (S): HA 4.262 4.262 4.294 -0.032 RESID 5 (S): CA 57.300 57.300 59.276 -1.976 RESID 5 (S): CB 60.700 60.700 62.652 -1.952 RESID 5 (S): H 7.884 7.884 7.659 0.225 RESID 6 (Y): N 121.300 121.300 123.699 -2.399 RESID 6 (Y): HA 4.393 4.393 4.286 0.107 RESID 6 (Y): CA 57.200 57.200 60.382 -3.182 RESID 6 (Y): CB 36.000 36.000 39.233 -3.233 RESID 6 (Y): H 7.888 7.888 7.565 0.323 RESID 7 (G): N 107.100 107.100 104.799 2.301 RESID 7 (G): CA 43.600 43.600 44.865 -1.265 RESID 7 (G): H 8.291 8.291 7.790 0.501 RESID 8 (A): N 122.500 122.500 123.231 -0.731 RESID 8 (A): HA 4.179 4.179 4.250 -0.071 RESID 8 (A): CA 51.200 51.200 53.852 -2.652 RESID 8 (A): CB 16.300 16.300 19.510 -3.210 RESID 8 (A): H 7.976 7.976 8.141 -0.165 RESID 9 (G): N 106.300 106.300 104.387 1.913 RESID 9 (G): CA 43.500 43.500 44.945 -1.445 RESID 9 (G): H 8.243 8.243 7.711 0.532 RESID 10 (V): N 118.900 118.900 121.819 -2.919 RESID 10 (V): HA 3.963 3.963 4.128 -0.165 RESID 10 (V): CA 61.300 61.300 63.719 -2.419 RESID 10 (V): CB 29.600 29.600 31.896 -2.296 RESID 11 (A): N 121.900 121.900 119.981 1.919 RESID 11 (A): HA 4.208 4.208 4.625 -0.417 RESID 11 (A): CA 50.700 50.700 53.929 -3.229 RESID 11 (A): CB 16.400 16.400 18.825 -2.425 RESID 11 (A): H 8.001 8.001 8.168 -0.167 RESID 12 (S): N 111.600 111.600 112.099 -0.499 RESID 12 (S): HA 4.403 4.403 4.360 0.043 RESID 12 (S): CA 56.100 56.100 60.046 -3.946 RESID 12 (S): CB 61.400 61.400 63.244 -1.844 RESID 12 (S): H 7.712 7.712 8.162 -0.450 RESID 13 (L): N 123.300 123.300 120.904 2.396 RESID 13 (L): HA 4.488 4.488 4.694 -0.206 RESID 13 (L): CA 52.500 52.500 56.931 -4.431 RESID 13 (L): CB 38.900 38.900 41.522 -2.622 RESID 13 (L): H 7.875 7.875 7.522 0.353 RESID 14 (P): HA 4.462 4.462 4.420 0.042 RESID 14 (P): CA 61.900 61.900 65.268 -3.368 RESID 14 (P): CB 28.500 28.500 31.621 -3.121 RESID 15 (L): N 117.900 117.900 119.368 -1.468 RESID 15 (L): HA 4.079 4.079 4.067 0.012 RESID 15 (L): CA 54.800 54.800 57.723 -2.923 RESID 15 (L): CB 39.500 39.500 41.730 -2.231 RESID 15 (L): H 7.910 7.910 7.902 0.008 RESID 16 (L): N 118.300 118.300 119.539 -1.239 RESID 16 (L): HA 4.050 4.050 3.948 0.102 RESID 16 (L): CA 54.600 54.600 58.352 -3.752 RESID 16 (L): CB 38.900 38.900 41.526 -2.626 RESID 16 (L): H 8.114 8.114 7.838 0.276 RESID 17 (N): N 116.100 116.100 117.006 -0.906 RESID 17 (N): HA 4.450 4.450 4.443 0.007 RESID 17 (N): CA 52.900 52.900 55.911 -3.011 RESID 17 (N): CB 35.800 35.800 38.388 -2.588 RESID 17 (N): H 8.068 8.068 7.841 0.227 RESID 18 (V): N 117.700 117.700 119.935 -2.235 RESID 18 (V): HA 3.920 3.920 3.718 0.202 RESID 18 (V): CA 61.900 61.900 65.877 -3.977 RESID 18 (V): CB 29.500 29.500 31.981 -2.481 RESID 19 (I): N 116.700 116.700 119.385 -2.685 RESID 19 (I): HA 3.990 3.990 3.947 0.043 RESID 19 (I): CA 60.100 60.100 62.228 -2.128 RESID 19 (I): CB 36.000 36.000 37.214 -1.214 N HA C CA CB H RESID 3 (L): 0.502 -0.032 ----- -2.570 -2.125 0.224 RESID 4 (L): -3.858 0.003 ----- -3.709 -1.893 -0.086 RESID 5 (S): 1.435 -0.032 ----- -1.976 -1.952 0.225 RESID 6 (Y): -2.399 0.107 ----- -3.182 -3.233 0.323 RESID 7 (G): 2.301 ----- ----- -1.265 ----- 0.501 RESID 8 (A): -0.731 -0.071 ----- -2.652 -3.210 -0.165 RESID 9 (G): 1.913 ----- ----- -1.445 ----- 0.532 RESID 10 (V): -2.919 -0.165 ----- -2.419 -2.296 ----- RESID 11 (A): 1.919 -0.417 ----- -3.229 -2.425 -0.167 RESID 12 (S): -0.499 0.043 ----- -3.946 -1.844 -0.450 RESID 13 (L): 2.396 -0.206 ----- -4.431 -2.622 0.353 RESID 14 (P): ----- 0.042 ----- -3.368 -3.121 ----- RESID 15 (L): -1.468 0.012 ----- -2.923 -2.231 0.008 RESID 16 (L): -1.239 0.102 ----- -3.752 -2.626 0.276 RESID 17 (N): -0.906 0.007 ----- -3.011 -2.588 0.227 RESID 18 (V): -2.235 0.202 ----- -3.977 -2.481 ----- RESID 19 (I): -2.685 0.043 ----- -2.128 -1.214 ----- DATA CS_STAT_INFO N RMS: 2.022 ppm Count: 17 Average Difference: 0.585 +/- 1.995 ppm DATA CS_STAT_INFO HA RMS: 0.130 ppm Count: 21 Average Difference: 0.013 +/- 0.133 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: 3.070 ppm Count: 18 Average Difference: 2.950 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 2.450 ppm Count: 15 Average Difference: 2.391 +/- 0.554 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 14 Average Difference: -0.158 +/- 0.288 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 109.369 -1.769 RESID 2 (G): CA 43.600 43.600 46.879 -3.279 RESID 2 (G): H 8.774 8.774 8.328 0.446 RESID 3 (L): N 121.400 121.400 121.331 0.069 RESID 3 (L): HA 4.211 4.211 4.286 -0.075 RESID 3 (L): CA 54.200 54.200 56.736 -2.536 RESID 3 (L): CB 39.600 39.600 41.736 -2.136 RESID 3 (L): H 8.093 8.093 7.979 0.114 RESID 4 (L): N 117.300 117.300 119.707 -2.407 RESID 4 (L): HA 4.166 4.166 4.083 0.083 RESID 4 (L): CA 54.000 54.000 57.659 -3.659 RESID 4 (L): CB 39.000 39.000 41.428 -2.428 RESID 4 (L): H 7.923 7.923 8.126 -0.203 RESID 5 (S): N 113.900 113.900 114.499 -0.599 RESID 5 (S): HA 4.262 4.262 4.093 0.169 RESID 5 (S): CA 57.300 57.300 61.578 -4.278 RESID 5 (S): CB 60.700 60.700 62.671 -1.971 RESID 5 (S): H 7.884 7.884 7.644 0.240 RESID 6 (Y): N 121.300 121.300 120.006 1.294 RESID 6 (Y): HA 4.393 4.393 4.335 0.058 RESID 6 (Y): CA 57.200 57.200 59.945 -2.745 RESID 6 (Y): CB 36.000 36.000 38.731 -2.731 RESID 6 (Y): H 7.888 7.888 7.492 0.396 RESID 7 (G): N 107.100 107.100 104.594 2.506 RESID 7 (G): CA 43.600 43.600 44.001 -0.401 RESID 7 (G): H 8.291 8.291 7.831 0.460 RESID 8 (A): N 122.500 122.500 122.874 -0.374 RESID 8 (A): HA 4.179 4.179 4.264 -0.085 RESID 8 (A): CA 51.200 51.200 53.762 -2.562 RESID 8 (A): CB 16.300 16.300 19.267 -2.966 RESID 8 (A): H 7.976 7.976 7.226 0.750 RESID 9 (G): N 106.300 106.300 105.108 1.192 RESID 9 (G): CA 43.500 43.500 44.601 -1.101 RESID 9 (G): H 8.243 8.243 7.567 0.676 RESID 10 (V): N 118.900 118.900 117.695 1.205 RESID 10 (V): HA 3.963 3.963 3.647 0.316 RESID 10 (V): CA 61.300 61.300 63.505 -2.205 RESID 10 (V): CB 29.600 29.600 30.770 -1.170 RESID 11 (A): N 121.900 121.900 119.822 2.078 RESID 11 (A): HA 4.208 4.208 3.948 0.260 RESID 11 (A): CA 50.700 50.700 53.046 -2.346 RESID 11 (A): CB 16.400 16.400 17.723 -1.323 RESID 11 (A): H 8.001 8.001 8.399 -0.398 RESID 12 (S): N 111.600 111.600 109.908 1.692 RESID 12 (S): HA 4.403 4.403 4.128 0.275 RESID 12 (S): CA 56.100 56.100 59.363 -3.263 RESID 12 (S): CB 61.400 61.400 62.744 -1.344 RESID 12 (S): H 7.712 7.712 7.908 -0.196 RESID 13 (L): N 123.300 123.300 119.418 3.882 RESID 13 (L): HA 4.488 4.488 4.160 0.328 RESID 13 (L): CA 52.500 52.500 55.528 -3.028 RESID 13 (L): CB 38.900 38.900 41.537 -2.637 RESID 13 (L): H 7.875 7.875 8.290 -0.415 RESID 14 (P): HA 4.462 4.462 4.389 0.073 RESID 14 (P): CA 61.900 61.900 64.109 -2.209 RESID 14 (P): CB 28.500 28.500 32.566 -4.066 RESID 15 (L): N 117.900 117.900 120.358 -2.458 RESID 15 (L): HA 4.079 4.079 4.094 -0.015 RESID 15 (L): CA 54.800 54.800 57.556 -2.756 RESID 15 (L): CB 39.500 39.500 41.696 -2.196 RESID 15 (L): H 7.910 7.910 8.112 -0.202 RESID 16 (L): N 118.300 118.300 119.238 -0.938 RESID 16 (L): HA 4.050 4.050 3.844 0.206 RESID 16 (L): CA 54.600 54.600 58.197 -3.597 RESID 16 (L): CB 38.900 38.900 41.202 -2.302 RESID 16 (L): H 8.114 8.114 8.046 0.068 RESID 17 (N): N 116.100 116.100 116.795 -0.695 RESID 17 (N): HA 4.450 4.450 4.448 0.002 RESID 17 (N): CA 52.900 52.900 55.993 -3.093 RESID 17 (N): CB 35.800 35.800 37.899 -2.099 RESID 17 (N): H 8.068 8.068 7.785 0.283 RESID 18 (V): N 117.700 117.700 119.376 -1.676 RESID 18 (V): HA 3.920 3.920 3.791 0.129 RESID 18 (V): CA 61.900 61.900 65.306 -3.406 RESID 18 (V): CB 29.500 29.500 31.758 -2.258 RESID 19 (I): N 116.700 116.700 119.958 -3.258 RESID 19 (I): HA 3.990 3.990 3.838 0.152 RESID 19 (I): CA 60.100 60.100 63.212 -3.112 RESID 19 (I): CB 36.000 36.000 38.212 -2.212 N HA C CA CB H RESID 3 (L): 0.069 -0.075 ----- -2.536 -2.136 0.114 RESID 4 (L): -2.407 0.083 ----- -3.659 -2.428 -0.203 RESID 5 (S): -0.599 0.169 ----- -4.278 -1.971 0.240 RESID 6 (Y): 1.294 0.058 ----- -2.745 -2.731 0.396 RESID 7 (G): 2.506 ----- ----- -0.401 ----- 0.460 RESID 8 (A): -0.374 -0.085 ----- -2.562 -2.966 0.750 RESID 9 (G): 1.192 ----- ----- -1.101 ----- 0.676 RESID 10 (V): 1.205 0.316 ----- -2.205 -1.170 ----- RESID 11 (A): 2.078 0.260 ----- -2.346 -1.323 -0.398 RESID 12 (S): 1.692 0.275 ----- -3.263 -1.344 -0.196 RESID 13 (L): 3.882 0.328 ----- -3.028 -2.637 -0.415 RESID 14 (P): ----- 0.073 ----- -2.209 -4.066 ----- RESID 15 (L): -2.458 -0.015 ----- -2.756 -2.196 -0.202 RESID 16 (L): -0.938 0.206 ----- -3.597 -2.302 0.068 RESID 17 (N): -0.695 0.002 ----- -3.093 -2.099 0.283 RESID 18 (V): -1.676 0.129 ----- -3.406 -2.258 ----- RESID 19 (I): -3.258 0.152 ----- -3.112 -2.212 ----- DATA CS_STAT_INFO N RMS: 1.930 ppm Count: 17 Average Difference: 0.015 +/- 1.989 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 21 Average Difference: -0.029 +/- 0.216 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: 2.894 ppm Count: 18 Average Difference: 2.754 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 2.360 ppm Count: 15 Average Difference: 2.256 +/- 0.717 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 14 Average Difference: -0.144 +/- 0.383 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.016 -0.416 RESID 2 (G): CA 43.600 43.600 45.159 -1.559 RESID 2 (G): H 8.774 8.774 8.120 0.654 RESID 3 (L): N 121.400 121.400 122.057 -0.657 RESID 3 (L): HA 4.211 4.211 4.249 -0.038 RESID 3 (L): CA 54.200 54.200 57.078 -2.878 RESID 3 (L): CB 39.600 39.600 41.743 -2.143 RESID 3 (L): H 8.093 8.093 8.086 0.007 RESID 4 (L): N 117.300 117.300 120.734 -3.434 RESID 4 (L): HA 4.166 4.166 4.117 0.049 RESID 4 (L): CA 54.000 54.000 57.715 -3.715 RESID 4 (L): CB 39.000 39.000 41.348 -2.348 RESID 4 (L): H 7.923 7.923 8.145 -0.222 RESID 5 (S): N 113.900 113.900 114.457 -0.557 RESID 5 (S): HA 4.262 4.262 4.124 0.138 RESID 5 (S): CA 57.300 57.300 61.036 -3.736 RESID 5 (S): CB 60.700 60.700 62.349 -1.649 RESID 5 (S): H 7.884 7.884 7.929 -0.045 RESID 6 (Y): N 121.300 121.300 121.268 0.032 RESID 6 (Y): HA 4.393 4.393 4.446 -0.053 RESID 6 (Y): CA 57.200 57.200 58.757 -1.557 RESID 6 (Y): CB 36.000 36.000 38.031 -2.031 RESID 6 (Y): H 7.888 7.888 7.658 0.230 RESID 7 (G): N 107.100 107.100 106.597 0.503 RESID 7 (G): CA 43.600 43.600 45.272 -1.672 RESID 7 (G): H 8.291 8.291 7.969 0.322 RESID 8 (A): N 122.500 122.500 121.624 0.876 RESID 8 (A): HA 4.179 4.179 4.218 -0.039 RESID 8 (A): CA 51.200 51.200 53.860 -2.660 RESID 8 (A): CB 16.300 16.300 18.877 -2.577 RESID 8 (A): H 7.976 7.976 7.721 0.255 RESID 9 (G): N 106.300 106.300 106.689 -0.389 RESID 9 (G): CA 43.500 43.500 45.783 -2.283 RESID 9 (G): H 8.243 8.243 7.988 0.255 RESID 10 (V): N 118.900 118.900 123.356 -4.456 RESID 10 (V): HA 3.963 3.963 3.818 0.145 RESID 10 (V): CA 61.300 61.300 65.524 -4.224 RESID 10 (V): CB 29.600 29.600 31.370 -1.770 RESID 11 (A): N 121.900 121.900 119.071 2.829 RESID 11 (A): HA 4.208 4.208 4.301 -0.093 RESID 11 (A): CA 50.700 50.700 52.854 -2.154 RESID 11 (A): CB 16.400 16.400 18.421 -2.021 RESID 11 (A): H 8.001 8.001 7.816 0.185 RESID 12 (S): N 111.600 111.600 113.056 -1.456 RESID 12 (S): HA 4.403 4.403 4.659 -0.256 RESID 12 (S): CA 56.100 56.100 57.978 -1.878 RESID 12 (S): CB 61.400 61.400 63.850 -2.450 RESID 12 (S): H 7.712 7.712 7.509 0.203 RESID 13 (L): N 123.300 123.300 120.997 2.303 RESID 13 (L): HA 4.488 4.488 4.712 -0.224 RESID 13 (L): CA 52.500 52.500 57.323 -4.823 RESID 13 (L): CB 38.900 38.900 41.375 -2.475 RESID 13 (L): H 7.875 7.875 7.767 0.108 RESID 14 (P): HA 4.462 4.462 4.308 0.154 RESID 14 (P): CA 61.900 61.900 65.987 -4.087 RESID 14 (P): CB 28.500 28.500 31.355 -2.854 RESID 15 (L): N 117.900 117.900 117.722 0.178 RESID 15 (L): HA 4.079 4.079 4.043 0.036 RESID 15 (L): CA 54.800 54.800 57.767 -2.967 RESID 15 (L): CB 39.500 39.500 41.649 -2.149 RESID 15 (L): H 7.910 7.910 8.085 -0.175 RESID 16 (L): N 118.300 118.300 118.514 -0.214 RESID 16 (L): HA 4.050 4.050 3.876 0.174 RESID 16 (L): CA 54.600 54.600 58.061 -3.461 RESID 16 (L): CB 38.900 38.900 41.308 -2.408 RESID 16 (L): H 8.114 8.114 7.892 0.222 RESID 17 (N): N 116.100 116.100 118.442 -2.342 RESID 17 (N): HA 4.450 4.450 4.488 -0.038 RESID 17 (N): CA 52.900 52.900 55.961 -3.061 RESID 17 (N): CB 35.800 35.800 38.262 -2.462 RESID 17 (N): H 8.068 8.068 7.729 0.339 RESID 18 (V): N 117.700 117.700 119.409 -1.709 RESID 18 (V): HA 3.920 3.920 3.735 0.185 RESID 18 (V): CA 61.900 61.900 65.591 -3.691 RESID 18 (V): CB 29.500 29.500 32.068 -2.568 RESID 19 (I): N 116.700 116.700 119.834 -3.134 RESID 19 (I): HA 3.990 3.990 3.824 0.166 RESID 19 (I): CA 60.100 60.100 63.027 -2.927 RESID 19 (I): CB 36.000 36.000 38.187 -2.187 N HA C CA CB H RESID 3 (L): -0.657 -0.038 ----- -2.878 -2.143 0.007 RESID 4 (L): -3.434 0.049 ----- -3.715 -2.348 -0.222 RESID 5 (S): -0.557 0.138 ----- -3.736 -1.649 -0.045 RESID 6 (Y): 0.032 -0.053 ----- -1.557 -2.031 0.230 RESID 7 (G): 0.503 ----- ----- -1.672 ----- 0.322 RESID 8 (A): 0.876 -0.039 ----- -2.660 -2.577 0.255 RESID 9 (G): -0.389 ----- ----- -2.283 ----- 0.255 RESID 10 (V): -4.456 0.145 ----- -4.224 -1.770 ----- RESID 11 (A): 2.829 -0.093 ----- -2.154 -2.021 0.185 RESID 12 (S): -1.456 -0.256 ----- -1.878 -2.450 0.203 RESID 13 (L): 2.303 -0.224 ----- -4.823 -2.475 0.108 RESID 14 (P): ----- 0.154 ----- -4.087 -2.854 ----- RESID 15 (L): 0.178 0.036 ----- -2.967 -2.149 -0.175 RESID 16 (L): -0.214 0.174 ----- -3.461 -2.408 0.222 RESID 17 (N): -2.342 -0.038 ----- -3.061 -2.462 0.339 RESID 18 (V): -1.709 0.185 ----- -3.691 -2.568 ----- RESID 19 (I): -3.134 0.166 ----- -2.927 -2.187 ----- DATA CS_STAT_INFO N RMS: 1.992 ppm Count: 17 Average Difference: 0.708 +/- 1.919 ppm DATA CS_STAT_INFO HA RMS: 0.133 ppm Count: 21 Average Difference: -0.042 +/- 0.130 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: 3.112 ppm Count: 18 Average Difference: 2.963 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 2.294 ppm Count: 15 Average Difference: 2.273 +/- 0.322 ppm DATA CS_STAT_INFO HN RMS: 0.274 ppm Count: 14 Average Difference: -0.167 +/- 0.225 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 109.876 -2.276 RESID 2 (G): CA 43.600 43.600 47.151 -3.551 RESID 2 (G): H 8.774 8.774 8.397 0.377 RESID 3 (L): N 121.400 121.400 121.839 -0.439 RESID 3 (L): HA 4.211 4.211 4.256 -0.045 RESID 3 (L): CA 54.200 54.200 57.032 -2.832 RESID 3 (L): CB 39.600 39.600 41.691 -2.091 RESID 3 (L): H 8.093 8.093 8.042 0.051 RESID 4 (L): N 117.300 117.300 120.181 -2.881 RESID 4 (L): HA 4.166 4.166 4.023 0.143 RESID 4 (L): CA 54.000 54.000 57.952 -3.951 RESID 4 (L): CB 39.000 39.000 41.036 -2.037 RESID 4 (L): H 7.923 7.923 7.962 -0.039 RESID 5 (S): N 113.900 113.900 113.884 0.016 RESID 5 (S): HA 4.262 4.262 4.176 0.086 RESID 5 (S): CA 57.300 57.300 61.359 -4.059 RESID 5 (S): CB 60.700 60.700 63.168 -2.468 RESID 5 (S): H 7.884 7.884 7.912 -0.028 RESID 6 (Y): N 121.300 121.300 124.189 -2.889 RESID 6 (Y): HA 4.393 4.393 4.291 0.102 RESID 6 (Y): CA 57.200 57.200 60.422 -3.222 RESID 6 (Y): CB 36.000 36.000 38.916 -2.917 RESID 6 (Y): H 7.888 7.888 8.471 -0.583 RESID 7 (G): N 107.100 107.100 105.067 2.033 RESID 7 (G): CA 43.600 43.600 43.876 -0.276 RESID 7 (G): H 8.291 8.291 8.454 -0.163 RESID 8 (A): N 122.500 122.500 122.000 0.500 RESID 8 (A): HA 4.179 4.179 4.187 -0.008 RESID 8 (A): CA 51.200 51.200 53.959 -2.759 RESID 8 (A): CB 16.300 16.300 19.210 -2.910 RESID 8 (A): H 7.976 7.976 7.187 0.789 RESID 9 (G): N 106.300 106.300 105.014 1.286 RESID 9 (G): CA 43.500 43.500 45.483 -1.984 RESID 9 (G): H 8.243 8.243 7.609 0.634 RESID 10 (V): N 118.900 118.900 119.892 -0.992 RESID 10 (V): HA 3.963 3.963 3.668 0.295 RESID 10 (V): CA 61.300 61.300 63.492 -2.192 RESID 10 (V): CB 29.600 29.600 30.823 -1.223 RESID 11 (A): N 121.900 121.900 120.407 1.493 RESID 11 (A): HA 4.208 4.208 3.913 0.295 RESID 11 (A): CA 50.700 50.700 53.698 -2.998 RESID 11 (A): CB 16.400 16.400 17.936 -1.536 RESID 11 (A): H 8.001 8.001 8.166 -0.165 RESID 12 (S): N 111.600 111.600 111.424 0.176 RESID 12 (S): HA 4.403 4.403 4.485 -0.082 RESID 12 (S): CA 56.100 56.100 58.815 -2.715 RESID 12 (S): CB 61.400 61.400 64.709 -3.309 RESID 12 (S): H 7.712 7.712 7.865 -0.153 RESID 13 (L): N 123.300 123.300 121.941 1.359 RESID 13 (L): HA 4.488 4.488 4.723 -0.235 RESID 13 (L): CA 52.500 52.500 57.363 -4.863 RESID 13 (L): CB 38.900 38.900 41.094 -2.194 RESID 13 (L): H 7.875 7.875 7.806 0.069 RESID 14 (P): HA 4.462 4.462 4.241 0.221 RESID 14 (P): CA 61.900 61.900 66.226 -4.326 RESID 14 (P): CB 28.500 28.500 31.235 -2.735 RESID 15 (L): N 117.900 117.900 117.939 -0.039 RESID 15 (L): HA 4.079 4.079 4.024 0.055 RESID 15 (L): CA 54.800 54.800 57.847 -3.047 RESID 15 (L): CB 39.500 39.500 41.600 -2.100 RESID 15 (L): H 7.910 7.910 8.198 -0.288 RESID 16 (L): N 118.300 118.300 118.933 -0.633 RESID 16 (L): HA 4.050 4.050 3.883 0.167 RESID 16 (L): CA 54.600 54.600 58.384 -3.784 RESID 16 (L): CB 38.900 38.900 41.273 -2.373 RESID 16 (L): H 8.114 8.114 7.768 0.346 RESID 17 (N): N 116.100 116.100 117.988 -1.888 RESID 17 (N): HA 4.450 4.450 4.491 -0.041 RESID 17 (N): CA 52.900 52.900 56.013 -3.113 RESID 17 (N): CB 35.800 35.800 38.369 -2.569 RESID 17 (N): H 8.068 8.068 8.005 0.063 RESID 18 (V): N 117.700 117.700 119.928 -2.228 RESID 18 (V): HA 3.920 3.920 3.781 0.139 RESID 18 (V): CA 61.900 61.900 65.472 -3.571 RESID 18 (V): CB 29.500 29.500 31.758 -2.258 RESID 19 (I): N 116.700 116.700 119.717 -3.017 RESID 19 (I): HA 3.990 3.990 3.944 0.046 RESID 19 (I): CA 60.100 60.100 62.431 -2.331 RESID 19 (I): CB 36.000 36.000 37.419 -1.419 N HA C CA CB H RESID 3 (L): -0.439 -0.045 ----- -2.832 -2.091 0.051 RESID 4 (L): -2.881 0.143 ----- -3.951 -2.037 -0.039 RESID 5 (S): 0.016 0.086 ----- -4.059 -2.468 -0.028 RESID 6 (Y): -2.889 0.102 ----- -3.222 -2.917 -0.583 RESID 7 (G): 2.033 ----- ----- -0.276 ----- -0.163 RESID 8 (A): 0.500 -0.008 ----- -2.759 -2.910 0.789 RESID 9 (G): 1.286 ----- ----- -1.984 ----- 0.634 RESID 10 (V): -0.992 0.295 ----- -2.192 -1.223 ----- RESID 11 (A): 1.493 0.295 ----- -2.998 -1.536 -0.165 RESID 12 (S): 0.176 -0.082 ----- -2.715 -3.309 -0.153 RESID 13 (L): 1.359 -0.235 ----- -4.863 -2.194 0.069 RESID 14 (P): ----- 0.221 ----- -4.326 -2.735 ----- RESID 15 (L): -0.039 0.055 ----- -3.047 -2.100 -0.288 RESID 16 (L): -0.633 0.167 ----- -3.784 -2.373 0.346 RESID 17 (N): -1.888 -0.041 ----- -3.113 -2.569 0.063 RESID 18 (V): -2.228 0.139 ----- -3.571 -2.258 ----- RESID 19 (I): -3.017 0.046 ----- -2.331 -1.419 ----- DATA CS_STAT_INFO N RMS: 1.735 ppm Count: 17 Average Difference: 0.613 +/- 1.673 ppm DATA CS_STAT_INFO HA RMS: 0.146 ppm Count: 21 Average Difference: -0.053 +/- 0.140 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: 3.247 ppm Count: 18 Average Difference: 3.087 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 2.344 ppm Count: 15 Average Difference: 2.276 +/- 0.582 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 14 Average Difference: -0.065 +/- 0.366 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.274 -0.674 RESID 2 (G): CA 43.600 43.600 44.899 -1.299 RESID 2 (G): H 8.774 8.774 8.113 0.661 RESID 3 (L): N 121.400 121.400 122.648 -1.248 RESID 3 (L): HA 4.211 4.211 4.275 -0.064 RESID 3 (L): CA 54.200 54.200 57.010 -2.810 RESID 3 (L): CB 39.600 39.600 41.858 -2.257 RESID 3 (L): H 8.093 8.093 8.137 -0.044 RESID 4 (L): N 117.300 117.300 120.929 -3.629 RESID 4 (L): HA 4.166 4.166 4.141 0.025 RESID 4 (L): CA 54.000 54.000 57.689 -3.689 RESID 4 (L): CB 39.000 39.000 41.345 -2.345 RESID 4 (L): H 7.923 7.923 8.000 -0.077 RESID 5 (S): N 113.900 113.900 112.398 1.502 RESID 5 (S): HA 4.262 4.262 4.261 0.001 RESID 5 (S): CA 57.300 57.300 60.919 -3.619 RESID 5 (S): CB 60.700 60.700 62.890 -2.190 RESID 5 (S): H 7.884 7.884 7.752 0.132 RESID 6 (Y): N 121.300 121.300 123.651 -2.351 RESID 6 (Y): HA 4.393 4.393 4.244 0.149 RESID 6 (Y): CA 57.200 57.200 60.350 -3.150 RESID 6 (Y): CB 36.000 36.000 38.838 -2.838 RESID 6 (Y): H 7.888 7.888 8.565 -0.677 RESID 7 (G): N 107.100 107.100 103.873 3.227 RESID 7 (G): CA 43.600 43.600 45.017 -1.417 RESID 7 (G): H 8.291 8.291 8.897 -0.606 RESID 8 (A): N 122.500 122.500 123.179 -0.679 RESID 8 (A): HA 4.179 4.179 4.091 0.088 RESID 8 (A): CA 51.200 51.200 54.577 -3.377 RESID 8 (A): CB 16.300 16.300 18.645 -2.345 RESID 8 (A): H 7.976 7.976 7.385 0.591 RESID 9 (G): N 106.300 106.300 105.952 0.348 RESID 9 (G): CA 43.500 43.500 45.242 -1.742 RESID 9 (G): H 8.243 8.243 7.585 0.658 RESID 10 (V): N 118.900 118.900 120.961 -2.061 RESID 10 (V): HA 3.963 3.963 3.784 0.179 RESID 10 (V): CA 61.300 61.300 63.911 -2.611 RESID 10 (V): CB 29.600 29.600 31.714 -2.114 RESID 11 (A): N 121.900 121.900 118.877 3.023 RESID 11 (A): HA 4.208 4.208 4.048 0.160 RESID 11 (A): CA 50.700 50.700 52.511 -1.811 RESID 11 (A): CB 16.400 16.400 17.009 -0.609 RESID 11 (A): H 8.001 8.001 8.144 -0.143 RESID 12 (S): N 111.600 111.600 111.309 0.291 RESID 12 (S): HA 4.403 4.403 4.193 0.210 RESID 12 (S): CA 56.100 56.100 58.332 -2.232 RESID 12 (S): CB 61.400 61.400 63.117 -1.717 RESID 12 (S): H 7.712 7.712 8.229 -0.517 RESID 13 (L): N 123.300 123.300 117.972 5.328 RESID 13 (L): HA 4.488 4.488 4.086 0.402 RESID 13 (L): CA 52.500 52.500 55.470 -2.970 RESID 13 (L): CB 38.900 38.900 40.793 -1.893 RESID 13 (L): H 7.875 7.875 7.762 0.113 RESID 14 (P): HA 4.462 4.462 4.407 0.055 RESID 14 (P): CA 61.900 61.900 64.114 -2.214 RESID 14 (P): CB 28.500 28.500 32.480 -3.980 RESID 15 (L): N 117.900 117.900 120.645 -2.745 RESID 15 (L): HA 4.079 4.079 4.088 -0.009 RESID 15 (L): CA 54.800 54.800 57.561 -2.761 RESID 15 (L): CB 39.500 39.500 41.673 -2.173 RESID 15 (L): H 7.910 7.910 8.091 -0.181 RESID 16 (L): N 118.300 118.300 119.267 -0.967 RESID 16 (L): HA 4.050 4.050 3.829 0.221 RESID 16 (L): CA 54.600 54.600 58.138 -3.538 RESID 16 (L): CB 38.900 38.900 41.341 -2.441 RESID 16 (L): H 8.114 8.114 8.070 0.044 RESID 17 (N): N 116.100 116.100 116.863 -0.763 RESID 17 (N): HA 4.450 4.450 4.440 0.010 RESID 17 (N): CA 52.900 52.900 55.803 -2.903 RESID 17 (N): CB 35.800 35.800 38.057 -2.257 RESID 17 (N): H 8.068 8.068 7.932 0.136 RESID 18 (V): N 117.700 117.700 119.218 -1.518 RESID 18 (V): HA 3.920 3.920 3.719 0.201 RESID 18 (V): CA 61.900 61.900 65.695 -3.796 RESID 18 (V): CB 29.500 29.500 32.048 -2.548 RESID 19 (I): N 116.700 116.700 119.802 -3.102 RESID 19 (I): HA 3.990 3.990 3.819 0.171 RESID 19 (I): CA 60.100 60.100 63.085 -2.985 RESID 19 (I): CB 36.000 36.000 38.191 -2.191 N HA C CA CB H RESID 3 (L): -1.248 -0.064 ----- -2.810 -2.257 -0.044 RESID 4 (L): -3.629 0.025 ----- -3.689 -2.345 -0.077 RESID 5 (S): 1.502 0.001 ----- -3.619 -2.190 0.132 RESID 6 (Y): -2.351 0.149 ----- -3.150 -2.838 -0.677 RESID 7 (G): 3.227 ----- ----- -1.417 ----- -0.606 RESID 8 (A): -0.679 0.088 ----- -3.377 -2.345 0.591 RESID 9 (G): 0.348 ----- ----- -1.742 ----- 0.658 RESID 10 (V): -2.061 0.179 ----- -2.611 -2.114 ----- RESID 11 (A): 3.023 0.160 ----- -1.811 -0.609 -0.143 RESID 12 (S): 0.291 0.210 ----- -2.232 -1.717 -0.517 RESID 13 (L): 5.328 0.402 ----- -2.970 -1.893 0.113 RESID 14 (P): ----- 0.055 ----- -2.214 -3.980 ----- RESID 15 (L): -2.745 -0.009 ----- -2.761 -2.173 -0.181 RESID 16 (L): -0.967 0.221 ----- -3.538 -2.441 0.044 RESID 17 (N): -0.763 0.010 ----- -2.903 -2.257 0.136 RESID 18 (V): -1.518 0.201 ----- -3.796 -2.548 ----- RESID 19 (I): -3.102 0.171 ----- -2.985 -2.191 ----- DATA CS_STAT_INFO N RMS: 2.386 ppm Count: 17 Average Difference: 0.354 +/- 2.432 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 21 Average Difference: -0.108 +/- 0.118 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: 2.822 ppm Count: 18 Average Difference: 2.718 +/- 0.781 ppm DATA CS_STAT_INFO CB RMS: 2.355 ppm Count: 15 Average Difference: 2.260 +/- 0.687 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 14 Average Difference: -0.006 +/- 0.432 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.005 -0.405 RESID 2 (G): CA 43.600 43.600 45.590 -1.990 RESID 2 (G): H 8.774 8.774 8.095 0.679 RESID 3 (L): N 121.400 121.400 121.983 -0.583 RESID 3 (L): HA 4.211 4.211 4.585 -0.374 RESID 3 (L): CA 54.200 54.200 55.805 -1.605 RESID 3 (L): CB 39.600 39.600 42.071 -2.471 RESID 3 (L): H 8.093 8.093 8.085 0.008 RESID 4 (L): N 117.300 117.300 120.293 -2.993 RESID 4 (L): HA 4.166 4.166 4.050 0.116 RESID 4 (L): CA 54.000 54.000 57.962 -3.962 RESID 4 (L): CB 39.000 39.000 40.959 -1.958 RESID 4 (L): H 7.923 7.923 8.266 -0.343 RESID 5 (S): N 113.900 113.900 113.839 0.061 RESID 5 (S): HA 4.262 4.262 4.124 0.138 RESID 5 (S): CA 57.300 57.300 61.440 -4.140 RESID 5 (S): CB 60.700 60.700 62.622 -1.922 RESID 5 (S): H 7.884 7.884 7.985 -0.101 RESID 6 (Y): N 121.300 121.300 121.444 -0.144 RESID 6 (Y): HA 4.393 4.393 4.310 0.083 RESID 6 (Y): CA 57.200 57.200 60.652 -3.452 RESID 6 (Y): CB 36.000 36.000 38.602 -2.602 RESID 6 (Y): H 7.888 7.888 7.745 0.143 RESID 7 (G): N 107.100 107.100 103.657 3.443 RESID 7 (G): CA 43.600 43.600 44.196 -0.596 RESID 7 (G): H 8.291 8.291 8.212 0.079 RESID 8 (A): N 122.500 122.500 122.208 0.292 RESID 8 (A): HA 4.179 4.179 4.215 -0.036 RESID 8 (A): CA 51.200 51.200 53.641 -2.441 RESID 8 (A): CB 16.300 16.300 19.581 -3.281 RESID 8 (A): H 7.976 7.976 7.278 0.698 RESID 9 (G): N 106.300 106.300 103.060 3.240 RESID 9 (G): CA 43.500 43.500 45.199 -1.699 RESID 9 (G): H 8.243 8.243 7.972 0.271 RESID 10 (V): N 118.900 118.900 121.210 -2.310 RESID 10 (V): HA 3.963 3.963 4.078 -0.115 RESID 10 (V): CA 61.300 61.300 63.854 -2.554 RESID 10 (V): CB 29.600 29.600 32.308 -2.708 RESID 11 (A): N 121.900 121.900 119.825 2.075 RESID 11 (A): HA 4.208 4.208 4.478 -0.270 RESID 11 (A): CA 50.700 50.700 53.201 -2.501 RESID 11 (A): CB 16.400 16.400 19.239 -2.839 RESID 11 (A): H 8.001 8.001 8.561 -0.560 RESID 12 (S): N 111.600 111.600 113.691 -2.091 RESID 12 (S): HA 4.403 4.403 4.380 0.023 RESID 12 (S): CA 56.100 56.100 60.166 -4.066 RESID 12 (S): CB 61.400 61.400 62.969 -1.569 RESID 12 (S): H 7.712 7.712 8.309 -0.597 RESID 13 (L): N 123.300 123.300 121.186 2.114 RESID 13 (L): HA 4.488 4.488 4.831 -0.343 RESID 13 (L): CA 52.500 52.500 56.709 -4.209 RESID 13 (L): CB 38.900 38.900 40.238 -1.338 RESID 13 (L): H 7.875 7.875 7.584 0.291 RESID 14 (P): HA 4.462 4.462 4.235 0.227 RESID 14 (P): CA 61.900 61.900 66.648 -4.748 RESID 14 (P): CB 28.500 28.500 31.366 -2.866 RESID 15 (L): N 117.900 117.900 116.991 0.909 RESID 15 (L): HA 4.079 4.079 4.009 0.070 RESID 15 (L): CA 54.800 54.800 57.791 -2.991 RESID 15 (L): CB 39.500 39.500 41.609 -2.109 RESID 15 (L): H 7.910 7.910 7.538 0.372 RESID 16 (L): N 118.300 118.300 119.058 -0.758 RESID 16 (L): HA 4.050 4.050 3.907 0.143 RESID 16 (L): CA 54.600 54.600 57.885 -3.284 RESID 16 (L): CB 38.900 38.900 41.094 -2.194 RESID 16 (L): H 8.114 8.114 7.915 0.199 RESID 17 (N): N 116.100 116.100 118.755 -2.655 RESID 17 (N): HA 4.450 4.450 4.482 -0.033 RESID 17 (N): CA 52.900 52.900 55.926 -3.026 RESID 17 (N): CB 35.800 35.800 38.101 -2.301 RESID 17 (N): H 8.068 8.068 8.459 -0.391 RESID 18 (V): N 117.700 117.700 119.362 -1.662 RESID 18 (V): HA 3.920 3.920 3.801 0.119 RESID 18 (V): CA 61.900 61.900 65.341 -3.441 RESID 18 (V): CB 29.500 29.500 31.671 -2.171 RESID 19 (I): N 116.700 116.700 119.829 -3.129 RESID 19 (I): HA 3.990 3.990 3.837 0.153 RESID 19 (I): CA 60.100 60.100 63.315 -3.215 RESID 19 (I): CB 36.000 36.000 38.280 -2.280 N HA C CA CB H RESID 3 (L): -0.583 -0.374 ----- -1.605 -2.471 0.008 RESID 4 (L): -2.993 0.116 ----- -3.962 -1.958 -0.343 RESID 5 (S): 0.061 0.138 ----- -4.140 -1.922 -0.101 RESID 6 (Y): -0.144 0.083 ----- -3.452 -2.602 0.143 RESID 7 (G): 3.443 ----- ----- -0.596 ----- 0.079 RESID 8 (A): 0.292 -0.036 ----- -2.441 -3.281 0.698 RESID 9 (G): 3.240 ----- ----- -1.699 ----- 0.271 RESID 10 (V): -2.310 -0.115 ----- -2.554 -2.708 ----- RESID 11 (A): 2.075 -0.270 ----- -2.501 -2.839 -0.560 RESID 12 (S): -2.091 0.023 ----- -4.066 -1.569 -0.597 RESID 13 (L): 2.114 -0.343 ----- -4.209 -1.338 0.291 RESID 14 (P): ----- 0.227 ----- -4.748 -2.866 ----- RESID 15 (L): 0.909 0.070 ----- -2.991 -2.109 0.372 RESID 16 (L): -0.758 0.143 ----- -3.284 -2.194 0.199 RESID 17 (N): -2.655 -0.033 ----- -3.026 -2.301 -0.391 RESID 18 (V): -1.662 0.119 ----- -3.441 -2.171 ----- RESID 19 (I): -3.129 0.153 ----- -3.215 -2.280 ----- DATA CS_STAT_INFO N RMS: 2.050 ppm Count: 17 Average Difference: 0.270 +/- 2.094 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 21 Average Difference: 0.029 +/- 0.182 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: 3.172 ppm Count: 18 Average Difference: 2.996 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 2.359 ppm Count: 15 Average Difference: 2.307 +/- 0.510 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 14 Average Difference: -0.053 +/- 0.413 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.734 -1.134 RESID 2 (G): CA 43.600 43.600 45.088 -1.488 RESID 2 (G): H 8.774 8.774 8.136 0.638 RESID 3 (L): N 121.400 121.400 121.178 0.222 RESID 3 (L): HA 4.211 4.211 4.490 -0.279 RESID 3 (L): CA 54.200 54.200 54.721 -0.521 RESID 3 (L): CB 39.600 39.600 41.992 -2.392 RESID 3 (L): H 8.093 8.093 7.840 0.253 RESID 4 (L): N 117.300 117.300 121.155 -3.855 RESID 4 (L): HA 4.166 4.166 4.081 0.085 RESID 4 (L): CA 54.000 54.000 57.875 -3.875 RESID 4 (L): CB 39.000 39.000 41.649 -2.649 RESID 4 (L): H 7.923 7.923 7.920 0.003 RESID 5 (S): N 113.900 113.900 113.643 0.257 RESID 5 (S): HA 4.262 4.262 4.207 0.055 RESID 5 (S): CA 57.300 57.300 60.120 -2.820 RESID 5 (S): CB 60.700 60.700 62.946 -2.245 RESID 5 (S): H 7.884 7.884 7.994 -0.110 RESID 6 (Y): N 121.300 121.300 120.451 0.849 RESID 6 (Y): HA 4.393 4.393 4.285 0.108 RESID 6 (Y): CA 57.200 57.200 58.171 -0.971 RESID 6 (Y): CB 36.000 36.000 38.613 -2.613 RESID 6 (Y): H 7.888 7.888 7.815 0.073 RESID 7 (G): N 107.100 107.100 105.590 1.510 RESID 7 (G): CA 43.600 43.600 44.746 -1.146 RESID 7 (G): H 8.291 8.291 7.482 0.809 RESID 8 (A): N 122.500 122.500 123.251 -0.751 RESID 8 (A): HA 4.179 4.179 4.528 -0.349 RESID 8 (A): CA 51.200 51.200 51.377 -0.177 RESID 8 (A): CB 16.300 16.300 18.300 -2.000 RESID 8 (A): H 7.976 7.976 7.746 0.230 RESID 9 (G): N 106.300 106.300 107.812 -1.512 RESID 9 (G): CA 43.500 43.500 45.662 -2.162 RESID 9 (G): H 8.243 8.243 7.885 0.358 RESID 10 (V): N 118.900 118.900 114.457 4.443 RESID 10 (V): HA 3.963 3.963 4.549 -0.586 RESID 10 (V): CA 61.300 61.300 62.463 -1.163 RESID 10 (V): CB 29.600 29.600 32.998 -3.397 RESID 11 (A): N 121.900 121.900 122.638 -0.738 RESID 11 (A): HA 4.208 4.208 4.483 -0.275 RESID 11 (A): CA 50.700 50.700 53.287 -2.587 RESID 11 (A): CB 16.400 16.400 19.620 -3.220 RESID 11 (A): H 8.001 8.001 8.329 -0.328 RESID 12 (S): N 111.600 111.600 113.677 -2.077 RESID 12 (S): HA 4.403 4.403 4.291 0.112 RESID 12 (S): CA 56.100 56.100 60.150 -4.050 RESID 12 (S): CB 61.400 61.400 63.155 -1.755 RESID 12 (S): H 7.712 7.712 8.467 -0.755 RESID 13 (L): N 123.300 123.300 123.254 0.046 RESID 13 (L): HA 4.488 4.488 4.553 -0.065 RESID 13 (L): CA 52.500 52.500 58.549 -6.049 RESID 13 (L): CB 38.900 38.900 40.021 -1.121 RESID 13 (L): H 7.875 7.875 7.429 0.446 RESID 14 (P): HA 4.462 4.462 4.239 0.223 RESID 14 (P): CA 61.900 61.900 65.901 -4.001 RESID 14 (P): CB 28.500 28.500 31.317 -2.817 RESID 15 (L): N 117.900 117.900 118.567 -0.667 RESID 15 (L): HA 4.079 4.079 4.000 0.079 RESID 15 (L): CA 54.800 54.800 57.635 -2.834 RESID 15 (L): CB 39.500 39.500 41.465 -1.966 RESID 15 (L): H 7.910 7.910 7.322 0.588 RESID 16 (L): N 118.300 118.300 119.373 -1.073 RESID 16 (L): HA 4.050 4.050 3.938 0.112 RESID 16 (L): CA 54.600 54.600 58.037 -3.437 RESID 16 (L): CB 38.900 38.900 40.658 -1.758 RESID 16 (L): H 8.114 8.114 7.994 0.120 RESID 17 (N): N 116.100 116.100 118.770 -2.670 RESID 17 (N): HA 4.450 4.450 4.412 0.038 RESID 17 (N): CA 52.900 52.900 56.122 -3.222 RESID 17 (N): CB 35.800 35.800 38.461 -2.660 RESID 17 (N): H 8.068 8.068 8.035 0.033 RESID 18 (V): N 117.700 117.700 119.590 -1.890 RESID 18 (V): HA 3.920 3.920 3.760 0.160 RESID 18 (V): CA 61.900 61.900 65.699 -3.799 RESID 18 (V): CB 29.500 29.500 31.867 -2.367 RESID 19 (I): N 116.700 116.700 119.829 -3.129 RESID 19 (I): HA 3.990 3.990 3.814 0.176 RESID 19 (I): CA 60.100 60.100 62.962 -2.862 RESID 19 (I): CB 36.000 36.000 38.052 -2.052 N HA C CA CB H RESID 3 (L): 0.222 -0.279 ----- -0.521 -2.392 0.253 RESID 4 (L): -3.855 0.085 ----- -3.875 -2.649 0.003 RESID 5 (S): 0.257 0.055 ----- -2.820 -2.245 -0.110 RESID 6 (Y): 0.849 0.108 ----- -0.971 -2.613 0.073 RESID 7 (G): 1.510 ----- ----- -1.146 ----- 0.809 RESID 8 (A): -0.751 -0.349 ----- -0.177 -2.000 0.230 RESID 9 (G): -1.512 ----- ----- -2.162 ----- 0.358 RESID 10 (V): 4.443 -0.586 ----- -1.163 -3.397 ----- RESID 11 (A): -0.738 -0.275 ----- -2.587 -3.220 -0.328 RESID 12 (S): -2.077 0.112 ----- -4.050 -1.755 -0.755 RESID 13 (L): 0.046 -0.065 ----- -6.049 -1.121 0.446 RESID 14 (P): ----- 0.223 ----- -4.001 -2.817 ----- RESID 15 (L): -0.667 0.079 ----- -2.834 -1.966 0.588 RESID 16 (L): -1.073 0.112 ----- -3.437 -1.758 0.120 RESID 17 (N): -2.670 0.038 ----- -3.222 -2.660 0.033 RESID 18 (V): -1.890 0.160 ----- -3.799 -2.367 ----- RESID 19 (I): -3.129 0.176 ----- -2.862 -2.052 ----- DATA CS_STAT_INFO N RMS: 2.012 ppm Count: 17 Average Difference: 0.716 +/- 1.938 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 21 Average Difference: -0.030 +/- 0.231 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: 3.003 ppm Count: 18 Average Difference: 2.620 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 2.403 ppm Count: 15 Average Difference: 2.334 +/- 0.592 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 14 Average Difference: -0.168 +/- 0.408 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.594 -0.994 RESID 2 (G): CA 43.600 43.600 45.256 -1.656 RESID 2 (G): H 8.774 8.774 7.788 0.986 RESID 3 (L): N 121.400 121.400 118.574 2.826 RESID 3 (L): HA 4.211 4.211 3.855 0.356 RESID 3 (L): CA 54.200 54.200 55.152 -0.952 RESID 3 (L): CB 39.600 39.600 40.877 -1.277 RESID 3 (L): H 8.093 8.093 8.160 -0.067 RESID 4 (L): N 117.300 117.300 121.311 -4.011 RESID 4 (L): HA 4.166 4.166 4.141 0.025 RESID 4 (L): CA 54.000 54.000 57.615 -3.615 RESID 4 (L): CB 39.000 39.000 41.592 -2.592 RESID 4 (L): H 7.923 7.923 7.920 0.003 RESID 5 (S): N 113.900 113.900 113.268 0.632 RESID 5 (S): HA 4.262 4.262 4.272 -0.010 RESID 5 (S): CA 57.300 57.300 60.523 -3.223 RESID 5 (S): CB 60.700 60.700 62.376 -1.676 RESID 5 (S): H 7.884 7.884 8.217 -0.333 RESID 6 (Y): N 121.300 121.300 123.586 -2.286 RESID 6 (Y): HA 4.393 4.393 4.329 0.064 RESID 6 (Y): CA 57.200 57.200 59.945 -2.745 RESID 6 (Y): CB 36.000 36.000 38.520 -2.519 RESID 6 (Y): H 7.888 7.888 7.996 -0.108 RESID 7 (G): N 107.100 107.100 104.986 2.114 RESID 7 (G): CA 43.600 43.600 45.618 -2.018 RESID 7 (G): H 8.291 8.291 8.007 0.284 RESID 8 (A): N 122.500 122.500 121.462 1.038 RESID 8 (A): HA 4.179 4.179 3.920 0.259 RESID 8 (A): CA 51.200 51.200 53.617 -2.417 RESID 8 (A): CB 16.300 16.300 17.015 -0.716 RESID 8 (A): H 7.976 7.976 7.656 0.320 RESID 9 (G): N 106.300 106.300 102.358 3.942 RESID 9 (G): CA 43.500 43.500 45.188 -1.688 RESID 9 (G): H 8.243 8.243 8.166 0.077 RESID 10 (V): N 118.900 118.900 122.948 -4.048 RESID 10 (V): HA 3.963 3.963 3.848 0.115 RESID 10 (V): CA 61.300 61.300 64.263 -2.963 RESID 10 (V): CB 29.600 29.600 32.340 -2.740 RESID 11 (A): N 121.900 121.900 119.699 2.201 RESID 11 (A): HA 4.208 4.208 3.965 0.243 RESID 11 (A): CA 50.700 50.700 52.772 -2.072 RESID 11 (A): CB 16.400 16.400 17.523 -1.123 RESID 11 (A): H 8.001 8.001 8.607 -0.606 RESID 12 (S): N 111.600 111.600 110.971 0.629 RESID 12 (S): HA 4.403 4.403 4.225 0.178 RESID 12 (S): CA 56.100 56.100 58.847 -2.747 RESID 12 (S): CB 61.400 61.400 63.334 -1.934 RESID 12 (S): H 7.712 7.712 8.299 -0.587 RESID 13 (L): N 123.300 123.300 118.672 4.628 RESID 13 (L): HA 4.488 4.488 4.189 0.299 RESID 13 (L): CA 52.500 52.500 55.533 -3.033 RESID 13 (L): CB 38.900 38.900 41.479 -2.579 RESID 13 (L): H 7.875 7.875 8.081 -0.206 RESID 14 (P): HA 4.462 4.462 4.387 0.075 RESID 14 (P): CA 61.900 61.900 64.095 -2.195 RESID 14 (P): CB 28.500 28.500 32.583 -4.083 RESID 15 (L): N 117.900 117.900 120.505 -2.605 RESID 15 (L): HA 4.079 4.079 4.086 -0.007 RESID 15 (L): CA 54.800 54.800 57.665 -2.865 RESID 15 (L): CB 39.500 39.500 41.710 -2.210 RESID 15 (L): H 7.910 7.910 8.099 -0.189 RESID 16 (L): N 118.300 118.300 118.979 -0.679 RESID 16 (L): HA 4.050 4.050 3.856 0.194 RESID 16 (L): CA 54.600 54.600 58.218 -3.618 RESID 16 (L): CB 38.900 38.900 41.120 -2.220 RESID 16 (L): H 8.114 8.114 8.072 0.042 RESID 17 (N): N 116.100 116.100 116.614 -0.514 RESID 17 (N): HA 4.450 4.450 4.416 0.034 RESID 17 (N): CA 52.900 52.900 56.134 -3.234 RESID 17 (N): CB 35.800 35.800 38.354 -2.554 RESID 17 (N): H 8.068 8.068 7.787 0.281 RESID 18 (V): N 117.700 117.700 119.589 -1.889 RESID 18 (V): HA 3.920 3.920 3.782 0.138 RESID 18 (V): CA 61.900 61.900 65.369 -3.469 RESID 18 (V): CB 29.500 29.500 31.769 -2.269 RESID 19 (I): N 116.700 116.700 119.927 -3.227 RESID 19 (I): HA 3.990 3.990 3.838 0.152 RESID 19 (I): CA 60.100 60.100 63.149 -3.049 RESID 19 (I): CB 36.000 36.000 38.206 -2.206 N HA C CA CB H RESID 3 (L): 2.826 0.356 ----- -0.952 -1.277 -0.067 RESID 4 (L): -4.011 0.025 ----- -3.615 -2.592 0.003 RESID 5 (S): 0.632 -0.010 ----- -3.223 -1.676 -0.333 RESID 6 (Y): -2.286 0.064 ----- -2.745 -2.519 -0.108 RESID 7 (G): 2.114 ----- ----- -2.018 ----- 0.284 RESID 8 (A): 1.038 0.259 ----- -2.417 -0.716 0.320 RESID 9 (G): 3.942 ----- ----- -1.688 ----- 0.077 RESID 10 (V): -4.048 0.115 ----- -2.963 -2.740 ----- RESID 11 (A): 2.201 0.243 ----- -2.072 -1.123 -0.606 RESID 12 (S): 0.629 0.178 ----- -2.747 -1.934 -0.587 RESID 13 (L): 4.628 0.299 ----- -3.033 -2.579 -0.206 RESID 14 (P): ----- 0.075 ----- -2.195 -4.083 ----- RESID 15 (L): -2.605 -0.007 ----- -2.865 -2.210 -0.189 RESID 16 (L): -0.679 0.194 ----- -3.618 -2.220 0.042 RESID 17 (N): -0.514 0.034 ----- -3.234 -2.554 0.281 RESID 18 (V): -1.889 0.138 ----- -3.469 -2.269 ----- RESID 19 (I): -3.227 0.152 ----- -3.049 -2.206 ----- DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 17 Average Difference: 0.132 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 21 Average Difference: -0.105 +/- 0.140 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: 2.740 ppm Count: 18 Average Difference: 2.642 +/- 0.746 ppm DATA CS_STAT_INFO CB RMS: 2.312 ppm Count: 15 Average Difference: 2.180 +/- 0.798 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 14 Average Difference: 0.007 +/- 0.408 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.358 -0.758 RESID 2 (G): CA 43.600 43.600 45.338 -1.738 RESID 2 (G): H 8.774 8.774 8.051 0.723 RESID 3 (L): N 121.400 121.400 121.526 -0.126 RESID 3 (L): HA 4.211 4.211 4.563 -0.352 RESID 3 (L): CA 54.200 54.200 55.031 -0.831 RESID 3 (L): CB 39.600 39.600 42.270 -2.670 RESID 3 (L): H 8.093 8.093 7.898 0.195 RESID 4 (L): N 117.300 117.300 121.294 -3.994 RESID 4 (L): HA 4.166 4.166 4.106 0.060 RESID 4 (L): CA 54.000 54.000 57.767 -3.767 RESID 4 (L): CB 39.000 39.000 41.740 -2.740 RESID 4 (L): H 7.923 7.923 7.889 0.034 RESID 5 (S): N 113.900 113.900 112.490 1.410 RESID 5 (S): HA 4.262 4.262 4.332 -0.070 RESID 5 (S): CA 57.300 57.300 60.215 -2.915 RESID 5 (S): CB 60.700 60.700 62.890 -2.190 RESID 5 (S): H 7.884 7.884 8.167 -0.283 RESID 6 (Y): N 121.300 121.300 122.822 -1.522 RESID 6 (Y): HA 4.393 4.393 4.247 0.146 RESID 6 (Y): CA 57.200 57.200 59.751 -2.551 RESID 6 (Y): CB 36.000 36.000 39.080 -3.080 RESID 6 (Y): H 7.888 7.888 7.478 0.410 RESID 7 (G): N 107.100 107.100 103.942 3.158 RESID 7 (G): CA 43.600 43.600 44.885 -1.285 RESID 7 (G): H 8.291 8.291 7.593 0.698 RESID 8 (A): N 122.500 122.500 121.889 0.611 RESID 8 (A): HA 4.179 4.179 4.704 -0.525 RESID 8 (A): CA 51.200 51.200 52.444 -1.244 RESID 8 (A): CB 16.300 16.300 18.580 -2.280 RESID 8 (A): H 7.976 7.976 7.825 0.151 RESID 9 (G): N 106.300 106.300 107.070 -0.770 RESID 9 (G): CA 43.500 43.500 45.523 -2.023 RESID 9 (G): H 8.243 8.243 7.756 0.487 RESID 10 (V): N 118.900 118.900 121.328 -2.428 RESID 10 (V): HA 3.963 3.963 3.822 0.141 RESID 10 (V): CA 61.300 61.300 64.259 -2.959 RESID 10 (V): CB 29.600 29.600 31.663 -2.063 RESID 11 (A): N 121.900 121.900 118.953 2.947 RESID 11 (A): HA 4.208 4.208 3.839 0.369 RESID 11 (A): CA 50.700 50.700 53.801 -3.101 RESID 11 (A): CB 16.400 16.400 17.550 -1.150 RESID 11 (A): H 8.001 8.001 8.371 -0.370 RESID 12 (S): N 111.600 111.600 114.268 -2.668 RESID 12 (S): HA 4.403 4.403 4.391 0.012 RESID 12 (S): CA 56.100 56.100 58.139 -2.039 RESID 12 (S): CB 61.400 61.400 64.077 -2.677 RESID 12 (S): H 7.712 7.712 8.390 -0.678 RESID 13 (L): N 123.300 123.300 122.007 1.293 RESID 13 (L): HA 4.488 4.488 4.118 0.370 RESID 13 (L): CA 52.500 52.500 55.835 -3.335 RESID 13 (L): CB 38.900 38.900 41.517 -2.617 RESID 13 (L): H 7.875 7.875 7.802 0.073 RESID 14 (P): HA 4.462 4.462 4.434 0.028 RESID 14 (P): CA 61.900 61.900 64.520 -2.620 RESID 14 (P): CB 28.500 28.500 32.652 -4.152 RESID 15 (L): N 117.900 117.900 120.225 -2.325 RESID 15 (L): HA 4.079 4.079 4.043 0.036 RESID 15 (L): CA 54.800 54.800 57.754 -2.954 RESID 15 (L): CB 39.500 39.500 41.661 -2.161 RESID 15 (L): H 7.910 7.910 8.209 -0.299 RESID 16 (L): N 118.300 118.300 118.704 -0.404 RESID 16 (L): HA 4.050 4.050 3.954 0.096 RESID 16 (L): CA 54.600 54.600 58.325 -3.725 RESID 16 (L): CB 38.900 38.900 40.603 -1.703 RESID 16 (L): H 8.114 8.114 8.209 -0.095 RESID 17 (N): N 116.100 116.100 117.627 -1.527 RESID 17 (N): HA 4.450 4.450 4.470 -0.020 RESID 17 (N): CA 52.900 52.900 55.754 -2.853 RESID 17 (N): CB 35.800 35.800 37.847 -2.047 RESID 17 (N): H 8.068 8.068 7.768 0.300 RESID 18 (V): N 117.700 117.700 119.510 -1.810 RESID 18 (V): HA 3.920 3.920 3.780 0.140 RESID 18 (V): CA 61.900 61.900 65.426 -3.526 RESID 18 (V): CB 29.500 29.500 31.695 -2.195 RESID 19 (I): N 116.700 116.700 119.934 -3.234 RESID 19 (I): HA 3.990 3.990 3.835 0.155 RESID 19 (I): CA 60.100 60.100 63.035 -2.935 RESID 19 (I): CB 36.000 36.000 38.164 -2.164 N HA C CA CB H RESID 3 (L): -0.126 -0.352 ----- -0.831 -2.670 0.195 RESID 4 (L): -3.994 0.060 ----- -3.767 -2.740 0.034 RESID 5 (S): 1.410 -0.070 ----- -2.915 -2.190 -0.283 RESID 6 (Y): -1.522 0.146 ----- -2.551 -3.080 0.410 RESID 7 (G): 3.158 ----- ----- -1.285 ----- 0.698 RESID 8 (A): 0.611 -0.525 ----- -1.244 -2.280 0.151 RESID 9 (G): -0.770 ----- ----- -2.023 ----- 0.487 RESID 10 (V): -2.428 0.141 ----- -2.959 -2.063 ----- RESID 11 (A): 2.947 0.369 ----- -3.101 -1.150 -0.370 RESID 12 (S): -2.668 0.012 ----- -2.039 -2.677 -0.678 RESID 13 (L): 1.293 0.370 ----- -3.335 -2.617 0.073 RESID 14 (P): ----- 0.028 ----- -2.620 -4.152 ----- RESID 15 (L): -2.325 0.036 ----- -2.954 -2.161 -0.299 RESID 16 (L): -0.404 0.096 ----- -3.725 -1.703 -0.095 RESID 17 (N): -1.527 -0.020 ----- -2.853 -2.047 0.300 RESID 18 (V): -1.810 0.140 ----- -3.526 -2.195 ----- RESID 19 (I): -3.234 0.155 ----- -2.935 -2.164 ----- DATA CS_STAT_INFO N RMS: 2.125 ppm Count: 17 Average Difference: 0.715 +/- 2.063 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 21 Average Difference: -0.021 +/- 0.199 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: 2.713 ppm Count: 18 Average Difference: 2.578 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 2.480 ppm Count: 15 Average Difference: 2.393 +/- 0.673 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 14 Average Difference: -0.096 +/- 0.413 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.156 -0.556 RESID 2 (G): CA 43.600 43.600 45.219 -1.619 RESID 2 (G): H 8.774 8.774 8.093 0.681 RESID 3 (L): N 121.400 121.400 120.352 1.048 RESID 3 (L): HA 4.211 4.211 4.356 -0.145 RESID 3 (L): CA 54.200 54.200 55.186 -0.986 RESID 3 (L): CB 39.600 39.600 41.917 -2.317 RESID 3 (L): H 8.093 8.093 7.942 0.151 RESID 4 (L): N 117.300 117.300 120.331 -3.031 RESID 4 (L): HA 4.166 4.166 4.027 0.139 RESID 4 (L): CA 54.000 54.000 57.823 -3.823 RESID 4 (L): CB 39.000 39.000 41.510 -2.510 RESID 4 (L): H 7.923 7.923 7.934 -0.011 RESID 5 (S): N 113.900 113.900 115.088 -1.188 RESID 5 (S): HA 4.262 4.262 4.170 0.092 RESID 5 (S): CA 57.300 57.300 60.744 -3.444 RESID 5 (S): CB 60.700 60.700 62.749 -2.049 RESID 5 (S): H 7.884 7.884 8.120 -0.236 RESID 6 (Y): N 121.300 121.300 119.202 2.098 RESID 6 (Y): HA 4.393 4.393 4.346 0.047 RESID 6 (Y): CA 57.200 57.200 58.614 -1.415 RESID 6 (Y): CB 36.000 36.000 38.417 -2.417 RESID 6 (Y): H 7.888 7.888 8.122 -0.234 RESID 7 (G): N 107.100 107.100 105.435 1.665 RESID 7 (G): CA 43.600 43.600 44.929 -1.329 RESID 7 (G): H 8.291 8.291 7.729 0.562 RESID 8 (A): N 122.500 122.500 122.237 0.263 RESID 8 (A): HA 4.179 4.179 4.184 -0.005 RESID 8 (A): CA 51.200 51.200 54.297 -3.097 RESID 8 (A): CB 16.300 16.300 19.485 -3.185 RESID 8 (A): H 7.976 7.976 7.967 0.009 RESID 9 (G): N 106.300 106.300 102.527 3.773 RESID 9 (G): CA 43.500 43.500 44.917 -1.417 RESID 9 (G): H 8.243 8.243 7.988 0.255 RESID 10 (V): N 118.900 118.900 119.651 -0.751 RESID 10 (V): HA 3.963 3.963 3.508 0.455 RESID 10 (V): CA 61.300 61.300 63.632 -2.332 RESID 10 (V): CB 29.600 29.600 30.419 -0.819 RESID 11 (A): N 121.900 121.900 120.124 1.776 RESID 11 (A): HA 4.208 4.208 4.058 0.150 RESID 11 (A): CA 50.700 50.700 53.682 -2.982 RESID 11 (A): CB 16.400 16.400 18.058 -1.657 RESID 11 (A): H 8.001 8.001 7.963 0.038 RESID 12 (S): N 111.600 111.600 111.905 -0.305 RESID 12 (S): HA 4.403 4.403 4.550 -0.147 RESID 12 (S): CA 56.100 56.100 58.399 -2.299 RESID 12 (S): CB 61.400 61.400 63.880 -2.480 RESID 12 (S): H 7.712 7.712 7.748 -0.036 RESID 13 (L): N 123.300 123.300 121.148 2.152 RESID 13 (L): HA 4.488 4.488 4.634 -0.146 RESID 13 (L): CA 52.500 52.500 57.135 -4.635 RESID 13 (L): CB 38.900 38.900 41.115 -2.215 RESID 13 (L): H 7.875 7.875 7.903 -0.028 RESID 14 (P): HA 4.462 4.462 4.259 0.203 RESID 14 (P): CA 61.900 61.900 66.302 -4.402 RESID 14 (P): CB 28.500 28.500 31.303 -2.803 RESID 15 (L): N 117.900 117.900 117.994 -0.094 RESID 15 (L): HA 4.079 4.079 4.025 0.054 RESID 15 (L): CA 54.800 54.800 57.778 -2.978 RESID 15 (L): CB 39.500 39.500 41.569 -2.069 RESID 15 (L): H 7.910 7.910 8.208 -0.298 RESID 16 (L): N 118.300 118.300 118.066 0.234 RESID 16 (L): HA 4.050 4.050 3.908 0.142 RESID 16 (L): CA 54.600 54.600 57.915 -3.315 RESID 16 (L): CB 38.900 38.900 41.427 -2.527 RESID 16 (L): H 8.114 8.114 7.757 0.357 RESID 17 (N): N 116.100 116.100 118.336 -2.236 RESID 17 (N): HA 4.450 4.450 4.443 0.007 RESID 17 (N): CA 52.900 52.900 56.337 -3.437 RESID 17 (N): CB 35.800 35.800 38.644 -2.844 RESID 17 (N): H 8.068 8.068 8.031 0.037 RESID 18 (V): N 117.700 117.700 120.166 -2.466 RESID 18 (V): HA 3.920 3.920 3.774 0.146 RESID 18 (V): CA 61.900 61.900 65.339 -3.439 RESID 18 (V): CB 29.500 29.500 31.668 -2.168 RESID 19 (I): N 116.700 116.700 119.610 -2.910 RESID 19 (I): HA 3.990 3.990 3.946 0.044 RESID 19 (I): CA 60.100 60.100 62.282 -2.182 RESID 19 (I): CB 36.000 36.000 37.212 -1.212 N HA C CA CB H RESID 3 (L): 1.048 -0.145 ----- -0.986 -2.317 0.151 RESID 4 (L): -3.031 0.139 ----- -3.823 -2.510 -0.011 RESID 5 (S): -1.188 0.092 ----- -3.444 -2.049 -0.236 RESID 6 (Y): 2.098 0.047 ----- -1.415 -2.417 -0.234 RESID 7 (G): 1.665 ----- ----- -1.329 ----- 0.562 RESID 8 (A): 0.263 -0.005 ----- -3.097 -3.185 0.009 RESID 9 (G): 3.773 ----- ----- -1.417 ----- 0.255 RESID 10 (V): -0.751 0.455 ----- -2.332 -0.819 ----- RESID 11 (A): 1.776 0.150 ----- -2.982 -1.657 0.038 RESID 12 (S): -0.305 -0.147 ----- -2.299 -2.480 -0.036 RESID 13 (L): 2.152 -0.146 ----- -4.635 -2.215 -0.028 RESID 14 (P): ----- 0.203 ----- -4.402 -2.803 ----- RESID 15 (L): -0.094 0.054 ----- -2.978 -2.069 -0.298 RESID 16 (L): 0.234 0.142 ----- -3.315 -2.527 0.357 RESID 17 (N): -2.236 0.007 ----- -3.437 -2.844 0.037 RESID 18 (V): -2.466 0.146 ----- -3.439 -2.168 ----- RESID 19 (I): -2.910 0.044 ----- -2.182 -1.212 ----- DATA CS_STAT_INFO N RMS: 1.903 ppm Count: 17 Average Difference: 0.031 +/- 1.961 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 21 Average Difference: -0.074 +/- 0.160 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: 2.927 ppm Count: 18 Average Difference: 2.730 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 2.296 ppm Count: 15 Average Difference: 2.218 +/- 0.616 ppm DATA CS_STAT_INFO HN RMS: 0.293 ppm Count: 14 Average Difference: -0.089 +/- 0.289 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.781 -1.181 RESID 2 (G): CA 43.600 43.600 44.963 -1.363 RESID 2 (G): H 8.774 8.774 8.049 0.725 RESID 3 (L): N 121.400 121.400 120.875 0.525 RESID 3 (L): HA 4.211 4.211 4.531 -0.320 RESID 3 (L): CA 54.200 54.200 54.852 -0.652 RESID 3 (L): CB 39.600 39.600 42.161 -2.561 RESID 3 (L): H 8.093 8.093 7.772 0.321 RESID 4 (L): N 117.300 117.300 121.794 -4.494 RESID 4 (L): HA 4.166 4.166 4.124 0.042 RESID 4 (L): CA 54.000 54.000 57.815 -3.815 RESID 4 (L): CB 39.000 39.000 40.792 -1.792 RESID 4 (L): H 7.923 7.923 7.954 -0.031 RESID 5 (S): N 113.900 113.900 111.128 2.772 RESID 5 (S): HA 4.262 4.262 4.236 0.026 RESID 5 (S): CA 57.300 57.300 59.213 -1.913 RESID 5 (S): CB 60.700 60.700 62.785 -2.085 RESID 5 (S): H 7.884 7.884 8.265 -0.381 RESID 6 (Y): N 121.300 121.300 121.624 -0.324 RESID 6 (Y): HA 4.393 4.393 4.278 0.115 RESID 6 (Y): CA 57.200 57.200 60.560 -3.360 RESID 6 (Y): CB 36.000 36.000 38.998 -2.998 RESID 6 (Y): H 7.888 7.888 7.663 0.225 RESID 7 (G): N 107.100 107.100 102.563 4.537 RESID 7 (G): CA 43.600 43.600 45.374 -1.774 RESID 7 (G): H 8.291 8.291 7.751 0.540 RESID 8 (A): N 122.500 122.500 124.681 -2.181 RESID 8 (A): HA 4.179 4.179 4.590 -0.411 RESID 8 (A): CA 51.200 51.200 51.457 -0.257 RESID 8 (A): CB 16.300 16.300 17.191 -0.891 RESID 8 (A): H 7.976 7.976 7.963 0.013 RESID 9 (G): N 106.300 106.300 109.760 -3.460 RESID 9 (G): CA 43.500 43.500 45.633 -2.134 RESID 9 (G): H 8.243 8.243 8.333 -0.090 RESID 10 (V): N 118.900 118.900 122.334 -3.434 RESID 10 (V): HA 3.963 3.963 3.798 0.165 RESID 10 (V): CA 61.300 61.300 64.082 -2.782 RESID 10 (V): CB 29.600 29.600 31.905 -2.305 RESID 11 (A): N 121.900 121.900 120.821 1.079 RESID 11 (A): HA 4.208 4.208 3.956 0.252 RESID 11 (A): CA 50.700 50.700 53.218 -2.518 RESID 11 (A): CB 16.400 16.400 17.906 -1.506 RESID 11 (A): H 8.001 8.001 8.134 -0.133 RESID 12 (S): N 111.600 111.600 111.587 0.013 RESID 12 (S): HA 4.403 4.403 4.514 -0.111 RESID 12 (S): CA 56.100 56.100 58.650 -2.550 RESID 12 (S): CB 61.400 61.400 63.531 -2.131 RESID 12 (S): H 7.712 7.712 8.024 -0.312 RESID 13 (L): N 123.300 123.300 120.206 3.094 RESID 13 (L): HA 4.488 4.488 4.580 -0.092 RESID 13 (L): CA 52.500 52.500 56.896 -4.396 RESID 13 (L): CB 38.900 38.900 41.417 -2.517 RESID 13 (L): H 7.875 7.875 7.796 0.078 RESID 14 (P): HA 4.462 4.462 4.343 0.119 RESID 14 (P): CA 61.900 61.900 65.797 -3.897 RESID 14 (P): CB 28.500 28.500 31.403 -2.903 RESID 15 (L): N 117.900 117.900 118.124 -0.224 RESID 15 (L): HA 4.079 4.079 4.093 -0.014 RESID 15 (L): CA 54.800 54.800 57.483 -2.683 RESID 15 (L): CB 39.500 39.500 41.627 -2.127 RESID 15 (L): H 7.910 7.910 8.092 -0.182 RESID 16 (L): N 118.300 118.300 119.305 -1.005 RESID 16 (L): HA 4.050 4.050 4.015 0.035 RESID 16 (L): CA 54.600 54.600 58.023 -3.423 RESID 16 (L): CB 38.900 38.900 41.471 -2.571 RESID 16 (L): H 8.114 8.114 8.284 -0.170 RESID 17 (N): N 116.100 116.100 117.788 -1.688 RESID 17 (N): HA 4.450 4.450 4.470 -0.020 RESID 17 (N): CA 52.900 52.900 55.894 -2.994 RESID 17 (N): CB 35.800 35.800 38.154 -2.354 RESID 17 (N): H 8.068 8.068 7.680 0.388 RESID 18 (V): N 117.700 117.700 120.210 -2.510 RESID 18 (V): HA 3.920 3.920 3.782 0.138 RESID 18 (V): CA 61.900 61.900 65.549 -3.649 RESID 18 (V): CB 29.500 29.500 31.872 -2.372 RESID 19 (I): N 116.700 116.700 119.770 -3.070 RESID 19 (I): HA 3.990 3.990 3.914 0.076 RESID 19 (I): CA 60.100 60.100 62.084 -1.984 RESID 19 (I): CB 36.000 36.000 37.290 -1.290 N HA C CA CB H RESID 3 (L): 0.525 -0.320 ----- -0.652 -2.561 0.321 RESID 4 (L): -4.494 0.042 ----- -3.815 -1.792 -0.031 RESID 5 (S): 2.772 0.026 ----- -1.913 -2.085 -0.381 RESID 6 (Y): -0.324 0.115 ----- -3.360 -2.998 0.225 RESID 7 (G): 4.537 ----- ----- -1.774 ----- 0.540 RESID 8 (A): -2.181 -0.411 ----- -0.257 -0.891 0.013 RESID 9 (G): -3.460 ----- ----- -2.134 ----- -0.090 RESID 10 (V): -3.434 0.165 ----- -2.782 -2.305 ----- RESID 11 (A): 1.079 0.252 ----- -2.518 -1.506 -0.133 RESID 12 (S): 0.013 -0.111 ----- -2.550 -2.131 -0.312 RESID 13 (L): 3.094 -0.092 ----- -4.396 -2.517 0.078 RESID 14 (P): ----- 0.119 ----- -3.897 -2.903 ----- RESID 15 (L): -0.224 -0.014 ----- -2.683 -2.127 -0.182 RESID 16 (L): -1.005 0.035 ----- -3.423 -2.571 -0.170 RESID 17 (N): -1.688 -0.020 ----- -2.994 -2.354 0.388 RESID 18 (V): -2.510 0.138 ----- -3.649 -2.372 ----- RESID 19 (I): -3.070 0.076 ----- -1.984 -1.290 ----- DATA CS_STAT_INFO N RMS: 2.534 ppm Count: 17 Average Difference: 0.679 +/- 2.516 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 21 Average Difference: -0.007 +/- 0.192 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: 2.786 ppm Count: 18 Average Difference: 2.563 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 2.232 ppm Count: 15 Average Difference: 2.160 +/- 0.583 ppm DATA CS_STAT_INFO HN RMS: 0.323 ppm Count: 14 Average Difference: -0.071 +/- 0.327 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.024 -0.424 RESID 2 (G): CA 43.600 43.600 45.459 -1.859 RESID 2 (G): H 8.774 8.774 7.965 0.809 RESID 3 (L): N 121.400 121.400 117.894 3.506 RESID 3 (L): HA 4.211 4.211 3.734 0.477 RESID 3 (L): CA 54.200 54.200 55.357 -1.157 RESID 3 (L): CB 39.600 39.600 40.917 -1.317 RESID 3 (L): H 8.093 8.093 7.917 0.176 RESID 4 (L): N 117.300 117.300 120.488 -3.188 RESID 4 (L): HA 4.166 4.166 4.154 0.012 RESID 4 (L): CA 54.000 54.000 57.664 -3.664 RESID 4 (L): CB 39.000 39.000 41.586 -2.586 RESID 4 (L): H 7.923 7.923 7.939 -0.016 RESID 5 (S): N 113.900 113.900 113.653 0.247 RESID 5 (S): HA 4.262 4.262 4.226 0.036 RESID 5 (S): CA 57.300 57.300 60.883 -3.583 RESID 5 (S): CB 60.700 60.700 62.700 -2.000 RESID 5 (S): H 7.884 7.884 8.439 -0.555 RESID 6 (Y): N 121.300 121.300 119.000 2.300 RESID 6 (Y): HA 4.393 4.393 4.280 0.113 RESID 6 (Y): CA 57.200 57.200 59.457 -2.257 RESID 6 (Y): CB 36.000 36.000 38.667 -2.667 RESID 6 (Y): H 7.888 7.888 7.655 0.233 RESID 7 (G): N 107.100 107.100 104.190 2.910 RESID 7 (G): CA 43.600 43.600 44.688 -1.089 RESID 7 (G): H 8.291 8.291 7.731 0.560 RESID 8 (A): N 122.500 122.500 122.356 0.144 RESID 8 (A): HA 4.179 4.179 4.211 -0.032 RESID 8 (A): CA 51.200 51.200 54.099 -2.899 RESID 8 (A): CB 16.300 16.300 19.226 -2.926 RESID 8 (A): H 7.976 7.976 7.706 0.270 RESID 9 (G): N 106.300 106.300 103.646 2.654 RESID 9 (G): CA 43.500 43.500 45.235 -1.735 RESID 9 (G): H 8.243 8.243 7.927 0.316 RESID 10 (V): N 118.900 118.900 116.459 2.441 RESID 10 (V): HA 3.963 3.963 3.632 0.331 RESID 10 (V): CA 61.300 61.300 62.775 -1.475 RESID 10 (V): CB 29.600 29.600 29.704 -0.104 RESID 11 (A): N 121.900 121.900 120.826 1.074 RESID 11 (A): HA 4.208 4.208 4.166 0.042 RESID 11 (A): CA 50.700 50.700 53.530 -2.830 RESID 11 (A): CB 16.400 16.400 18.288 -1.888 RESID 11 (A): H 8.001 8.001 8.375 -0.374 RESID 12 (S): N 111.600 111.600 112.761 -1.161 RESID 12 (S): HA 4.403 4.403 4.345 0.058 RESID 12 (S): CA 56.100 56.100 60.370 -4.270 RESID 12 (S): CB 61.400 61.400 62.539 -1.139 RESID 12 (S): H 7.712 7.712 8.150 -0.438 RESID 13 (L): N 123.300 123.300 123.102 0.198 RESID 13 (L): HA 4.488 4.488 4.774 -0.286 RESID 13 (L): CA 52.500 52.500 57.517 -5.017 RESID 13 (L): CB 38.900 38.900 40.362 -1.462 RESID 13 (L): H 7.875 7.875 7.389 0.486 RESID 14 (P): HA 4.462 4.462 4.182 0.280 RESID 14 (P): CA 61.900 61.900 66.451 -4.551 RESID 14 (P): CB 28.500 28.500 31.151 -2.651 RESID 15 (L): N 117.900 117.900 117.274 0.626 RESID 15 (L): HA 4.079 4.079 3.982 0.097 RESID 15 (L): CA 54.800 54.800 57.705 -2.905 RESID 15 (L): CB 39.500 39.500 41.522 -2.022 RESID 15 (L): H 7.910 7.910 7.386 0.524 RESID 16 (L): N 118.300 118.300 119.413 -1.113 RESID 16 (L): HA 4.050 4.050 3.892 0.158 RESID 16 (L): CA 54.600 54.600 58.260 -3.660 RESID 16 (L): CB 38.900 38.900 41.145 -2.245 RESID 16 (L): H 8.114 8.114 7.665 0.449 RESID 17 (N): N 116.100 116.100 118.251 -2.151 RESID 17 (N): HA 4.450 4.450 4.489 -0.039 RESID 17 (N): CA 52.900 52.900 56.024 -3.124 RESID 17 (N): CB 35.800 35.800 38.446 -2.646 RESID 17 (N): H 8.068 8.068 8.082 -0.014 RESID 18 (V): N 117.700 117.700 119.178 -1.478 RESID 18 (V): HA 3.920 3.920 3.729 0.191 RESID 18 (V): CA 61.900 61.900 65.669 -3.769 RESID 18 (V): CB 29.500 29.500 32.063 -2.563 RESID 19 (I): N 116.700 116.700 119.764 -3.064 RESID 19 (I): HA 3.990 3.990 3.831 0.159 RESID 19 (I): CA 60.100 60.100 63.124 -3.024 RESID 19 (I): CB 36.000 36.000 38.248 -2.248 N HA C CA CB H RESID 3 (L): 3.506 0.477 ----- -1.157 -1.317 0.176 RESID 4 (L): -3.188 0.012 ----- -3.664 -2.586 -0.016 RESID 5 (S): 0.247 0.036 ----- -3.583 -2.000 -0.555 RESID 6 (Y): 2.300 0.113 ----- -2.257 -2.667 0.233 RESID 7 (G): 2.910 ----- ----- -1.089 ----- 0.560 RESID 8 (A): 0.144 -0.032 ----- -2.899 -2.926 0.270 RESID 9 (G): 2.654 ----- ----- -1.735 ----- 0.316 RESID 10 (V): 2.441 0.331 ----- -1.475 -0.104 ----- RESID 11 (A): 1.074 0.042 ----- -2.830 -1.888 -0.374 RESID 12 (S): -1.161 0.058 ----- -4.270 -1.139 -0.438 RESID 13 (L): 0.198 -0.286 ----- -5.017 -1.462 0.486 RESID 14 (P): ----- 0.280 ----- -4.551 -2.651 ----- RESID 15 (L): 0.626 0.097 ----- -2.905 -2.022 0.524 RESID 16 (L): -1.113 0.158 ----- -3.660 -2.245 0.449 RESID 17 (N): -2.151 -0.039 ----- -3.124 -2.646 -0.014 RESID 18 (V): -1.478 0.191 ----- -3.769 -2.563 ----- RESID 19 (I): -3.064 0.159 ----- -3.024 -2.248 ----- DATA CS_STAT_INFO N RMS: 2.027 ppm Count: 17 Average Difference: -0.207 +/- 2.078 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 21 Average Difference: -0.049 +/- 0.177 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: 3.145 ppm Count: 18 Average Difference: 2.937 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 2.158 ppm Count: 15 Average Difference: 2.031 +/- 0.757 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 14 Average Difference: -0.173 +/- 0.407 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.176 -0.576 RESID 2 (G): CA 43.600 43.600 45.366 -1.766 RESID 2 (G): H 8.774 8.774 8.163 0.611 RESID 3 (L): N 121.400 121.400 121.910 -0.510 RESID 3 (L): HA 4.211 4.211 4.228 -0.017 RESID 3 (L): CA 54.200 54.200 56.933 -2.733 RESID 3 (L): CB 39.600 39.600 41.874 -2.274 RESID 3 (L): H 8.093 8.093 8.115 -0.022 RESID 4 (L): N 117.300 117.300 120.174 -2.874 RESID 4 (L): HA 4.166 4.166 4.062 0.104 RESID 4 (L): CA 54.000 54.000 57.942 -3.942 RESID 4 (L): CB 39.000 39.000 41.507 -2.507 RESID 4 (L): H 7.923 7.923 8.102 -0.179 RESID 5 (S): N 113.900 113.900 113.063 0.837 RESID 5 (S): HA 4.262 4.262 4.224 0.038 RESID 5 (S): CA 57.300 57.300 60.865 -3.565 RESID 5 (S): CB 60.700 60.700 63.252 -2.552 RESID 5 (S): H 7.884 7.884 7.820 0.064 RESID 6 (Y): N 121.300 121.300 124.028 -2.728 RESID 6 (Y): HA 4.393 4.393 4.266 0.127 RESID 6 (Y): CA 57.200 57.200 60.535 -3.335 RESID 6 (Y): CB 36.000 36.000 38.735 -2.735 RESID 6 (Y): H 7.888 7.888 8.593 -0.705 RESID 7 (G): N 107.100 107.100 103.487 3.613 RESID 7 (G): CA 43.600 43.600 44.829 -1.229 RESID 7 (G): H 8.291 8.291 8.650 -0.359 RESID 8 (A): N 122.500 122.500 121.978 0.522 RESID 8 (A): HA 4.179 4.179 4.605 -0.426 RESID 8 (A): CA 51.200 51.200 52.051 -0.851 RESID 8 (A): CB 16.300 16.300 17.569 -1.269 RESID 8 (A): H 7.976 7.976 7.307 0.669 RESID 9 (G): N 106.300 106.300 107.043 -0.743 RESID 9 (G): CA 43.500 43.500 45.894 -2.394 RESID 9 (G): H 8.243 8.243 7.953 0.290 RESID 10 (V): N 118.900 118.900 117.528 1.372 RESID 10 (V): HA 3.963 3.963 4.246 -0.283 RESID 10 (V): CA 61.300 61.300 62.284 -0.984 RESID 10 (V): CB 29.600 29.600 31.976 -2.376 RESID 11 (A): N 121.900 121.900 122.723 -0.823 RESID 11 (A): HA 4.208 4.208 3.921 0.287 RESID 11 (A): CA 50.700 50.700 54.255 -3.555 RESID 11 (A): CB 16.400 16.400 17.392 -0.992 RESID 11 (A): H 8.001 8.001 8.342 -0.341 RESID 12 (S): N 111.600 111.600 114.365 -2.765 RESID 12 (S): HA 4.403 4.403 4.461 -0.058 RESID 12 (S): CA 56.100 56.100 58.166 -2.066 RESID 12 (S): CB 61.400 61.400 64.314 -2.914 RESID 12 (S): H 7.712 7.712 8.458 -0.746 RESID 13 (L): N 123.300 123.300 121.117 2.183 RESID 13 (L): HA 4.488 4.488 4.075 0.413 RESID 13 (L): CA 52.500 52.500 55.682 -3.182 RESID 13 (L): CB 38.900 38.900 39.754 -0.854 RESID 13 (L): H 7.875 7.875 8.714 -0.839 RESID 14 (P): HA 4.462 4.462 4.390 0.072 RESID 14 (P): CA 61.900 61.900 64.817 -2.917 RESID 14 (P): CB 28.500 28.500 32.527 -4.027 RESID 15 (L): N 117.900 117.900 120.178 -2.278 RESID 15 (L): HA 4.079 4.079 4.073 0.006 RESID 15 (L): CA 54.800 54.800 57.571 -2.771 RESID 15 (L): CB 39.500 39.500 41.650 -2.150 RESID 15 (L): H 7.910 7.910 8.105 -0.195 RESID 16 (L): N 118.300 118.300 118.127 0.173 RESID 16 (L): HA 4.050 4.050 3.943 0.107 RESID 16 (L): CA 54.600 54.600 57.931 -3.331 RESID 16 (L): CB 38.900 38.900 40.585 -1.685 RESID 16 (L): H 8.114 8.114 7.998 0.116 RESID 17 (N): N 116.100 116.100 118.218 -2.118 RESID 17 (N): HA 4.450 4.450 4.459 -0.009 RESID 17 (N): CA 52.900 52.900 55.922 -3.022 RESID 17 (N): CB 35.800 35.800 38.168 -2.368 RESID 17 (N): H 8.068 8.068 7.619 0.449 RESID 18 (V): N 117.700 117.700 120.120 -2.420 RESID 18 (V): HA 3.920 3.920 3.772 0.148 RESID 18 (V): CA 61.900 61.900 65.554 -3.654 RESID 18 (V): CB 29.500 29.500 31.863 -2.364 RESID 19 (I): N 116.700 116.700 119.594 -2.894 RESID 19 (I): HA 3.990 3.990 3.930 0.060 RESID 19 (I): CA 60.100 60.100 61.956 -1.856 RESID 19 (I): CB 36.000 36.000 37.167 -1.167 N HA C CA CB H RESID 3 (L): -0.510 -0.017 ----- -2.733 -2.274 -0.022 RESID 4 (L): -2.874 0.104 ----- -3.942 -2.507 -0.179 RESID 5 (S): 0.837 0.038 ----- -3.565 -2.552 0.064 RESID 6 (Y): -2.728 0.127 ----- -3.335 -2.735 -0.705 RESID 7 (G): 3.613 ----- ----- -1.229 ----- -0.359 RESID 8 (A): 0.522 -0.426 ----- -0.851 -1.269 0.669 RESID 9 (G): -0.743 ----- ----- -2.394 ----- 0.290 RESID 10 (V): 1.372 -0.283 ----- -0.984 -2.376 ----- RESID 11 (A): -0.823 0.287 ----- -3.555 -0.992 -0.341 RESID 12 (S): -2.765 -0.058 ----- -2.066 -2.914 -0.746 RESID 13 (L): 2.183 0.413 ----- -3.182 -0.854 -0.839 RESID 14 (P): ----- 0.072 ----- -2.917 -4.027 ----- RESID 15 (L): -2.278 0.006 ----- -2.771 -2.150 -0.195 RESID 16 (L): 0.173 0.107 ----- -3.331 -1.685 0.116 RESID 17 (N): -2.118 -0.009 ----- -3.022 -2.368 0.449 RESID 18 (V): -2.420 0.148 ----- -3.654 -2.364 ----- RESID 19 (I): -2.894 0.060 ----- -1.856 -1.167 ----- DATA CS_STAT_INFO N RMS: 2.026 ppm Count: 17 Average Difference: 0.708 +/- 1.957 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 21 Average Difference: 0.005 +/- 0.212 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: 2.780 ppm Count: 18 Average Difference: 2.620 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 2.297 ppm Count: 15 Average Difference: 2.149 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 14 Average Difference: 0.085 +/- 0.488 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.686 -0.086 RESID 2 (G): CA 43.600 43.600 45.119 -1.519 RESID 2 (G): H 8.774 8.774 8.032 0.742 RESID 3 (L): N 121.400 121.400 120.943 0.457 RESID 3 (L): HA 4.211 4.211 4.707 -0.496 RESID 3 (L): CA 54.200 54.200 55.245 -1.045 RESID 3 (L): CB 39.600 39.600 43.035 -3.434 RESID 3 (L): H 8.093 8.093 7.878 0.215 RESID 4 (L): N 117.300 117.300 121.130 -3.830 RESID 4 (L): HA 4.166 4.166 4.167 -0.001 RESID 4 (L): CA 54.000 54.000 57.426 -3.426 RESID 4 (L): CB 39.000 39.000 42.247 -3.247 RESID 4 (L): H 7.923 7.923 8.227 -0.304 RESID 5 (S): N 113.900 113.900 111.970 1.930 RESID 5 (S): HA 4.262 4.262 4.439 -0.177 RESID 5 (S): CA 57.300 57.300 58.310 -1.010 RESID 5 (S): CB 60.700 60.700 64.202 -3.502 RESID 5 (S): H 7.884 7.884 7.884 -0.000 RESID 6 (Y): N 121.300 121.300 119.063 2.237 RESID 6 (Y): HA 4.393 4.393 4.350 0.043 RESID 6 (Y): CA 57.200 57.200 59.312 -2.112 RESID 6 (Y): CB 36.000 36.000 37.739 -1.739 RESID 6 (Y): H 7.888 7.888 8.235 -0.347 RESID 7 (G): N 107.100 107.100 105.246 1.854 RESID 7 (G): CA 43.600 43.600 45.074 -1.474 RESID 7 (G): H 8.291 8.291 7.442 0.849 RESID 8 (A): N 122.500 122.500 121.538 0.962 RESID 8 (A): HA 4.179 4.179 4.297 -0.118 RESID 8 (A): CA 51.200 51.200 53.488 -2.288 RESID 8 (A): CB 16.300 16.300 18.998 -2.698 RESID 8 (A): H 7.976 7.976 8.006 -0.030 RESID 9 (G): N 106.300 106.300 105.641 0.659 RESID 9 (G): CA 43.500 43.500 45.046 -1.546 RESID 9 (G): H 8.243 8.243 7.632 0.611 RESID 10 (V): N 118.900 118.900 122.951 -4.051 RESID 10 (V): HA 3.963 3.963 3.717 0.246 RESID 10 (V): CA 61.300 61.300 65.015 -3.715 RESID 10 (V): CB 29.600 29.600 31.665 -2.065 RESID 11 (A): N 121.900 121.900 119.585 2.315 RESID 11 (A): HA 4.208 4.208 4.168 0.040 RESID 11 (A): CA 50.700 50.700 54.224 -3.524 RESID 11 (A): CB 16.400 16.400 17.590 -1.190 RESID 11 (A): H 8.001 8.001 8.342 -0.341 RESID 12 (S): N 111.600 111.600 114.096 -2.496 RESID 12 (S): HA 4.403 4.403 4.303 0.100 RESID 12 (S): CA 56.100 56.100 60.291 -4.191 RESID 12 (S): CB 61.400 61.400 63.243 -1.843 RESID 12 (S): H 7.712 7.712 7.607 0.105 RESID 13 (L): N 123.300 123.300 122.235 1.065 RESID 13 (L): HA 4.488 4.488 4.648 -0.160 RESID 13 (L): CA 52.500 52.500 58.458 -5.958 RESID 13 (L): CB 38.900 38.900 40.614 -1.714 RESID 13 (L): H 7.875 7.875 7.735 0.140 RESID 14 (P): HA 4.462 4.462 4.154 0.308 RESID 14 (P): CA 61.900 61.900 66.537 -4.637 RESID 14 (P): CB 28.500 28.500 31.230 -2.730 RESID 15 (L): N 117.900 117.900 117.287 0.613 RESID 15 (L): HA 4.079 4.079 4.011 0.068 RESID 15 (L): CA 54.800 54.800 57.766 -2.966 RESID 15 (L): CB 39.500 39.500 41.578 -2.078 RESID 15 (L): H 7.910 7.910 7.352 0.558 RESID 16 (L): N 118.300 118.300 119.339 -1.039 RESID 16 (L): HA 4.050 4.050 3.934 0.116 RESID 16 (L): CA 54.600 54.600 57.837 -3.237 RESID 16 (L): CB 38.900 38.900 40.518 -1.618 RESID 16 (L): H 8.114 8.114 7.770 0.344 RESID 17 (N): N 116.100 116.100 118.801 -2.701 RESID 17 (N): HA 4.450 4.450 4.436 0.014 RESID 17 (N): CA 52.900 52.900 56.566 -3.666 RESID 17 (N): CB 35.800 35.800 38.813 -3.013 RESID 17 (N): H 8.068 8.068 8.417 -0.349 RESID 18 (V): N 117.700 117.700 120.031 -2.331 RESID 18 (V): HA 3.920 3.920 3.793 0.127 RESID 18 (V): CA 61.900 61.900 65.538 -3.638 RESID 18 (V): CB 29.500 29.500 31.946 -2.446 RESID 19 (I): N 116.700 116.700 119.737 -3.037 RESID 19 (I): HA 3.990 3.990 3.823 0.167 RESID 19 (I): CA 60.100 60.100 63.059 -2.959 RESID 19 (I): CB 36.000 36.000 38.143 -2.143 N HA C CA CB H RESID 3 (L): 0.457 -0.496 ----- -1.045 -3.434 0.215 RESID 4 (L): -3.830 -0.001 ----- -3.426 -3.247 -0.304 RESID 5 (S): 1.930 -0.177 ----- -1.010 -3.502 -0.000 RESID 6 (Y): 2.237 0.043 ----- -2.112 -1.739 -0.347 RESID 7 (G): 1.854 ----- ----- -1.474 ----- 0.849 RESID 8 (A): 0.962 -0.118 ----- -2.288 -2.698 -0.030 RESID 9 (G): 0.659 ----- ----- -1.546 ----- 0.611 RESID 10 (V): -4.051 0.246 ----- -3.715 -2.065 ----- RESID 11 (A): 2.315 0.040 ----- -3.524 -1.190 -0.341 RESID 12 (S): -2.496 0.100 ----- -4.191 -1.843 0.105 RESID 13 (L): 1.065 -0.160 ----- -5.958 -1.714 0.140 RESID 14 (P): ----- 0.308 ----- -4.637 -2.730 ----- RESID 15 (L): 0.613 0.068 ----- -2.966 -2.078 0.558 RESID 16 (L): -1.039 0.116 ----- -3.237 -1.618 0.344 RESID 17 (N): -2.701 0.014 ----- -3.666 -3.013 -0.349 RESID 18 (V): -2.331 0.127 ----- -3.638 -2.446 ----- RESID 19 (I): -3.037 0.167 ----- -2.959 -2.143 ----- DATA CS_STAT_INFO N RMS: 2.182 ppm Count: 17 Average Difference: 0.440 +/- 2.203 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 21 Average Difference: -0.013 +/- 0.169 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: 3.214 ppm Count: 18 Average Difference: 2.939 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 2.462 ppm Count: 15 Average Difference: 2.364 +/- 0.714 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 14 Average Difference: -0.157 +/- 0.417 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 109.127 -1.527 RESID 2 (G): CA 43.600 43.600 45.120 -1.520 RESID 2 (G): H 8.774 8.774 8.197 0.577 RESID 3 (L): N 121.400 121.400 119.812 1.588 RESID 3 (L): HA 4.211 4.211 4.316 -0.105 RESID 3 (L): CA 54.200 54.200 54.971 -0.771 RESID 3 (L): CB 39.600 39.600 42.146 -2.546 RESID 3 (L): H 8.093 8.093 7.700 0.393 RESID 4 (L): N 117.300 117.300 120.445 -3.145 RESID 4 (L): HA 4.166 4.166 4.742 -0.576 RESID 4 (L): CA 54.000 54.000 57.018 -3.018 RESID 4 (L): CB 39.000 39.000 42.104 -3.104 RESID 4 (L): H 7.923 7.923 7.873 0.050 RESID 5 (S): N 113.900 113.900 114.619 -0.719 RESID 5 (S): HA 4.262 4.262 4.432 -0.170 RESID 5 (S): CA 57.300 57.300 60.241 -2.941 RESID 5 (S): CB 60.700 60.700 63.024 -2.324 RESID 5 (S): H 7.884 7.884 8.446 -0.562 RESID 6 (Y): N 121.300 121.300 119.801 1.499 RESID 6 (Y): HA 4.393 4.393 4.383 0.010 RESID 6 (Y): CA 57.200 57.200 58.558 -1.358 RESID 6 (Y): CB 36.000 36.000 37.739 -1.739 RESID 6 (Y): H 7.888 7.888 7.936 -0.048 RESID 7 (G): N 107.100 107.100 104.581 2.519 RESID 7 (G): CA 43.600 43.600 43.470 0.130 RESID 7 (G): H 8.291 8.291 7.068 1.223 RESID 8 (A): N 122.500 122.500 123.656 -1.156 RESID 8 (A): HA 4.179 4.179 4.189 -0.010 RESID 8 (A): CA 51.200 51.200 51.663 -0.462 RESID 8 (A): CB 16.300 16.300 16.372 -0.072 RESID 8 (A): H 7.976 7.976 7.087 0.889 RESID 9 (G): N 106.300 106.300 110.731 -4.431 RESID 9 (G): CA 43.500 43.500 45.842 -2.342 RESID 9 (G): H 8.243 8.243 8.550 -0.307 RESID 10 (V): N 118.900 118.900 118.310 0.590 RESID 10 (V): HA 3.963 3.963 3.795 0.168 RESID 10 (V): CA 61.300 61.300 65.082 -3.782 RESID 10 (V): CB 29.600 29.600 31.588 -1.988 RESID 11 (A): N 121.900 121.900 117.057 4.843 RESID 11 (A): HA 4.208 4.208 4.232 -0.024 RESID 11 (A): CA 50.700 50.700 53.172 -2.473 RESID 11 (A): CB 16.400 16.400 18.930 -2.530 RESID 11 (A): H 8.001 8.001 7.849 0.152 RESID 12 (S): N 111.600 111.600 114.587 -2.987 RESID 12 (S): HA 4.403 4.403 4.239 0.164 RESID 12 (S): CA 56.100 56.100 60.317 -4.217 RESID 12 (S): CB 61.400 61.400 62.812 -1.412 RESID 12 (S): H 7.712 7.712 8.386 -0.674 RESID 13 (L): N 123.300 123.300 118.010 5.290 RESID 13 (L): HA 4.488 4.488 4.607 -0.119 RESID 13 (L): CA 52.500 52.500 57.003 -4.503 RESID 13 (L): CB 38.900 38.900 41.348 -2.448 RESID 13 (L): H 7.875 7.875 7.589 0.286 RESID 14 (P): HA 4.462 4.462 4.247 0.215 RESID 14 (P): CA 61.900 61.900 66.157 -4.257 RESID 14 (P): CB 28.500 28.500 31.335 -2.836 RESID 15 (L): N 117.900 117.900 117.745 0.155 RESID 15 (L): HA 4.079 4.079 4.076 0.003 RESID 15 (L): CA 54.800 54.800 57.822 -3.022 RESID 15 (L): CB 39.500 39.500 41.624 -2.124 RESID 15 (L): H 7.910 7.910 7.450 0.460 RESID 16 (L): N 118.300 118.300 120.104 -1.804 RESID 16 (L): HA 4.050 4.050 3.900 0.150 RESID 16 (L): CA 54.600 54.600 58.405 -3.805 RESID 16 (L): CB 38.900 38.900 41.582 -2.682 RESID 16 (L): H 8.114 8.114 8.014 0.100 RESID 17 (N): N 116.100 116.100 118.257 -2.157 RESID 17 (N): HA 4.450 4.450 4.517 -0.067 RESID 17 (N): CA 52.900 52.900 55.922 -3.022 RESID 17 (N): CB 35.800 35.800 38.123 -2.323 RESID 17 (N): H 8.068 8.068 7.993 0.075 RESID 18 (V): N 117.700 117.700 119.772 -2.072 RESID 18 (V): HA 3.920 3.920 3.805 0.115 RESID 18 (V): CA 61.900 61.900 65.528 -3.628 RESID 18 (V): CB 29.500 29.500 31.883 -2.383 RESID 19 (I): N 116.700 116.700 119.754 -3.054 RESID 19 (I): HA 3.990 3.990 3.816 0.174 RESID 19 (I): CA 60.100 60.100 63.105 -3.005 RESID 19 (I): CB 36.000 36.000 38.128 -2.128 N HA C CA CB H RESID 3 (L): 1.588 -0.105 ----- -0.771 -2.546 0.393 RESID 4 (L): -3.145 -0.576 ----- -3.018 -3.104 0.050 RESID 5 (S): -0.719 -0.170 ----- -2.941 -2.324 -0.562 RESID 6 (Y): 1.499 0.010 ----- -1.358 -1.739 -0.048 RESID 7 (G): 2.519 ----- ----- 0.130 ----- 1.223 RESID 8 (A): -1.156 -0.010 ----- -0.462 -0.072 0.889 RESID 9 (G): -4.431 ----- ----- -2.342 ----- -0.307 RESID 10 (V): 0.590 0.168 ----- -3.782 -1.988 ----- RESID 11 (A): 4.843 -0.024 ----- -2.473 -2.530 0.152 RESID 12 (S): -2.987 0.164 ----- -4.217 -1.412 -0.674 RESID 13 (L): 5.290 -0.119 ----- -4.503 -2.448 0.286 RESID 14 (P): ----- 0.215 ----- -4.257 -2.836 ----- RESID 15 (L): 0.155 0.003 ----- -3.022 -2.124 0.460 RESID 16 (L): -1.804 0.150 ----- -3.805 -2.682 0.100 RESID 17 (N): -2.157 -0.067 ----- -3.022 -2.323 0.075 RESID 18 (V): -2.072 0.115 ----- -3.628 -2.383 ----- RESID 19 (I): -3.054 0.174 ----- -3.005 -2.128 ----- DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 17 Average Difference: 0.386 +/- 2.790 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 21 Average Difference: -0.059 +/- 0.210 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: 2.979 ppm Count: 18 Average Difference: 2.666 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 2.284 ppm Count: 15 Average Difference: 2.176 +/- 0.718 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 14 Average Difference: -0.187 +/- 0.518 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.912 -0.312 RESID 2 (G): CA 43.600 43.600 44.756 -1.156 RESID 2 (G): H 8.774 8.774 8.039 0.735 RESID 3 (L): N 121.400 121.400 119.020 2.380 RESID 3 (L): HA 4.211 4.211 4.029 0.182 RESID 3 (L): CA 54.200 54.200 55.513 -1.313 RESID 3 (L): CB 39.600 39.600 41.209 -1.609 RESID 3 (L): H 8.093 8.093 7.971 0.122 RESID 4 (L): N 117.300 117.300 119.655 -2.355 RESID 4 (L): HA 4.166 4.166 4.167 -0.001 RESID 4 (L): CA 54.000 54.000 57.128 -3.128 RESID 4 (L): CB 39.000 39.000 42.007 -3.007 RESID 4 (L): H 7.923 7.923 7.950 -0.027 RESID 5 (S): N 113.900 113.900 112.606 1.294 RESID 5 (S): HA 4.262 4.262 4.586 -0.324 RESID 5 (S): CA 57.300 57.300 57.772 -0.472 RESID 5 (S): CB 60.700 60.700 63.666 -2.966 RESID 5 (S): H 7.884 7.884 7.772 0.112 RESID 6 (Y): N 121.300 121.300 120.170 1.130 RESID 6 (Y): HA 4.393 4.393 4.184 0.209 RESID 6 (Y): CA 57.200 57.200 58.853 -1.653 RESID 6 (Y): CB 36.000 36.000 37.436 -1.436 RESID 6 (Y): H 7.888 7.888 7.818 0.070 RESID 7 (G): N 107.100 107.100 106.931 0.169 RESID 7 (G): CA 43.600 43.600 44.908 -1.308 RESID 7 (G): H 8.291 8.291 8.262 0.029 RESID 8 (A): N 122.500 122.500 119.938 2.562 RESID 8 (A): HA 4.179 4.179 3.969 0.210 RESID 8 (A): CA 51.200 51.200 53.243 -2.043 RESID 8 (A): CB 16.300 16.300 18.279 -1.979 RESID 8 (A): H 7.976 7.976 8.211 -0.235 RESID 9 (G): N 106.300 106.300 104.825 1.475 RESID 9 (G): CA 43.500 43.500 45.626 -2.126 RESID 9 (G): H 8.243 8.243 7.614 0.629 RESID 10 (V): N 118.900 118.900 119.394 -0.494 RESID 10 (V): HA 3.963 3.963 3.697 0.266 RESID 10 (V): CA 61.300 61.300 65.707 -4.407 RESID 10 (V): CB 29.600 29.600 31.850 -2.250 RESID 11 (A): N 121.900 121.900 120.697 1.203 RESID 11 (A): HA 4.208 4.208 4.157 0.051 RESID 11 (A): CA 50.700 50.700 54.052 -3.352 RESID 11 (A): CB 16.400 16.400 18.193 -1.793 RESID 11 (A): H 8.001 8.001 8.370 -0.369 RESID 12 (S): N 111.600 111.600 111.980 -0.380 RESID 12 (S): HA 4.403 4.403 4.315 0.088 RESID 12 (S): CA 56.100 56.100 60.217 -4.117 RESID 12 (S): CB 61.400 61.400 63.041 -1.641 RESID 12 (S): H 7.712 7.712 7.925 -0.213 RESID 13 (L): N 123.300 123.300 123.259 0.041 RESID 13 (L): HA 4.488 4.488 4.601 -0.113 RESID 13 (L): CA 52.500 52.500 58.363 -5.863 RESID 13 (L): CB 38.900 38.900 40.006 -1.106 RESID 13 (L): H 7.875 7.875 7.433 0.442 RESID 14 (P): HA 4.462 4.462 4.219 0.243 RESID 14 (P): CA 61.900 61.900 66.008 -4.108 RESID 14 (P): CB 28.500 28.500 31.258 -2.758 RESID 15 (L): N 117.900 117.900 118.801 -0.901 RESID 15 (L): HA 4.079 4.079 3.984 0.095 RESID 15 (L): CA 54.800 54.800 57.780 -2.980 RESID 15 (L): CB 39.500 39.500 41.502 -2.002 RESID 15 (L): H 7.910 7.910 7.379 0.531 RESID 16 (L): N 118.300 118.300 118.824 -0.524 RESID 16 (L): HA 4.050 4.050 3.918 0.132 RESID 16 (L): CA 54.600 54.600 58.227 -3.627 RESID 16 (L): CB 38.900 38.900 41.175 -2.275 RESID 16 (L): H 8.114 8.114 7.889 0.225 RESID 17 (N): N 116.100 116.100 118.257 -2.157 RESID 17 (N): HA 4.450 4.450 4.448 0.002 RESID 17 (N): CA 52.900 52.900 56.379 -3.479 RESID 17 (N): CB 35.800 35.800 38.771 -2.971 RESID 17 (N): H 8.068 8.068 7.775 0.293 RESID 18 (V): N 117.700 117.700 119.528 -1.828 RESID 18 (V): HA 3.920 3.920 3.789 0.131 RESID 18 (V): CA 61.900 61.900 65.367 -3.467 RESID 18 (V): CB 29.500 29.500 31.795 -2.295 RESID 19 (I): N 116.700 116.700 119.830 -3.130 RESID 19 (I): HA 3.990 3.990 3.846 0.144 RESID 19 (I): CA 60.100 60.100 63.265 -3.165 RESID 19 (I): CB 36.000 36.000 38.295 -2.295 N HA C CA CB H RESID 3 (L): 2.380 0.182 ----- -1.313 -1.609 0.122 RESID 4 (L): -2.355 -0.001 ----- -3.128 -3.007 -0.027 RESID 5 (S): 1.294 -0.324 ----- -0.472 -2.966 0.112 RESID 6 (Y): 1.130 0.209 ----- -1.653 -1.436 0.070 RESID 7 (G): 0.169 ----- ----- -1.308 ----- 0.029 RESID 8 (A): 2.562 0.210 ----- -2.043 -1.979 -0.235 RESID 9 (G): 1.475 ----- ----- -2.126 ----- 0.629 RESID 10 (V): -0.494 0.266 ----- -4.407 -2.250 ----- RESID 11 (A): 1.203 0.051 ----- -3.352 -1.793 -0.369 RESID 12 (S): -0.380 0.088 ----- -4.117 -1.641 -0.213 RESID 13 (L): 0.041 -0.113 ----- -5.863 -1.106 0.442 RESID 14 (P): ----- 0.243 ----- -4.108 -2.758 ----- RESID 15 (L): -0.901 0.095 ----- -2.980 -2.002 0.531 RESID 16 (L): -0.524 0.132 ----- -3.627 -2.275 0.225 RESID 17 (N): -2.157 0.002 ----- -3.479 -2.971 0.293 RESID 18 (V): -1.828 0.131 ----- -3.467 -2.295 ----- RESID 19 (I): -3.130 0.144 ----- -3.165 -2.295 ----- DATA CS_STAT_INFO N RMS: 1.604 ppm Count: 17 Average Difference: 0.107 +/- 1.650 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 21 Average Difference: -0.093 +/- 0.174 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: 3.173 ppm Count: 18 Average Difference: 2.876 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 2.232 ppm Count: 15 Average Difference: 2.159 +/- 0.588 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 14 Average Difference: -0.167 +/- 0.331 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.005 -0.405 RESID 2 (G): CA 43.600 43.600 45.236 -1.636 RESID 2 (G): H 8.774 8.774 8.109 0.665 RESID 3 (L): N 121.400 121.400 121.557 -0.157 RESID 3 (L): HA 4.211 4.211 4.323 -0.112 RESID 3 (L): CA 54.200 54.200 55.069 -0.869 RESID 3 (L): CB 39.600 39.600 41.950 -2.350 RESID 3 (L): H 8.093 8.093 8.022 0.071 RESID 4 (L): N 117.300 117.300 120.167 -2.867 RESID 4 (L): HA 4.166 4.166 4.047 0.119 RESID 4 (L): CA 54.000 54.000 57.694 -3.694 RESID 4 (L): CB 39.000 39.000 41.516 -2.516 RESID 4 (L): H 7.923 7.923 7.819 0.104 RESID 5 (S): N 113.900 113.900 113.945 -0.045 RESID 5 (S): HA 4.262 4.262 4.217 0.045 RESID 5 (S): CA 57.300 57.300 60.917 -3.617 RESID 5 (S): CB 60.700 60.700 62.917 -2.217 RESID 5 (S): H 7.884 7.884 8.372 -0.488 RESID 6 (Y): N 121.300 121.300 119.778 1.522 RESID 6 (Y): HA 4.393 4.393 4.320 0.073 RESID 6 (Y): CA 57.200 57.200 59.361 -2.161 RESID 6 (Y): CB 36.000 36.000 39.212 -3.212 RESID 6 (Y): H 7.888 7.888 7.684 0.204 RESID 7 (G): N 107.100 107.100 103.404 3.696 RESID 7 (G): CA 43.600 43.600 44.843 -1.244 RESID 7 (G): H 8.291 8.291 7.637 0.654 RESID 8 (A): N 122.500 122.500 121.987 0.513 RESID 8 (A): HA 4.179 4.179 4.672 -0.493 RESID 8 (A): CA 51.200 51.200 53.148 -1.948 RESID 8 (A): CB 16.300 16.300 18.964 -2.664 RESID 8 (A): H 7.976 7.976 7.590 0.386 RESID 9 (G): N 106.300 106.300 105.166 1.134 RESID 9 (G): CA 43.500 43.500 45.183 -1.683 RESID 9 (G): H 8.243 8.243 8.207 0.036 RESID 10 (V): N 118.900 118.900 120.608 -1.708 RESID 10 (V): HA 3.963 3.963 3.716 0.247 RESID 10 (V): CA 61.300 61.300 64.278 -2.978 RESID 10 (V): CB 29.600 29.600 31.996 -2.396 RESID 11 (A): N 121.900 121.900 118.618 3.282 RESID 11 (A): HA 4.208 4.208 3.847 0.361 RESID 11 (A): CA 50.700 50.700 53.983 -3.283 RESID 11 (A): CB 16.400 16.400 17.088 -0.688 RESID 11 (A): H 8.001 8.001 8.519 -0.518 RESID 12 (S): N 111.600 111.600 113.401 -1.801 RESID 12 (S): HA 4.403 4.403 4.350 0.053 RESID 12 (S): CA 56.100 56.100 60.267 -4.167 RESID 12 (S): CB 61.400 61.400 63.395 -1.995 RESID 12 (S): H 7.712 7.712 8.394 -0.682 RESID 13 (L): N 123.300 123.300 120.198 3.102 RESID 13 (L): HA 4.488 4.488 4.697 -0.209 RESID 13 (L): CA 52.500 52.500 57.405 -4.905 RESID 13 (L): CB 38.900 38.900 41.219 -2.319 RESID 13 (L): H 7.875 7.875 8.064 -0.189 RESID 14 (P): HA 4.462 4.462 4.317 0.145 RESID 14 (P): CA 61.900 61.900 65.478 -3.578 RESID 14 (P): CB 28.500 28.500 31.224 -2.724 RESID 15 (L): N 117.900 117.900 119.429 -1.529 RESID 15 (L): HA 4.079 4.079 4.156 -0.077 RESID 15 (L): CA 54.800 54.800 57.540 -2.740 RESID 15 (L): CB 39.500 39.500 41.723 -2.223 RESID 15 (L): H 7.910 7.910 7.768 0.142 RESID 16 (L): N 118.300 118.300 119.398 -1.098 RESID 16 (L): HA 4.050 4.050 3.944 0.106 RESID 16 (L): CA 54.600 54.600 58.114 -3.514 RESID 16 (L): CB 38.900 38.900 41.555 -2.655 RESID 16 (L): H 8.114 8.114 7.864 0.250 RESID 17 (N): N 116.100 116.100 117.821 -1.721 RESID 17 (N): HA 4.450 4.450 4.515 -0.065 RESID 17 (N): CA 52.900 52.900 55.791 -2.891 RESID 17 (N): CB 35.800 35.800 37.959 -2.159 RESID 17 (N): H 8.068 8.068 7.608 0.460 RESID 18 (V): N 117.700 117.700 120.041 -2.341 RESID 18 (V): HA 3.920 3.920 3.767 0.153 RESID 18 (V): CA 61.900 61.900 65.353 -3.453 RESID 18 (V): CB 29.500 29.500 31.656 -2.156 RESID 19 (I): N 116.700 116.700 119.544 -2.844 RESID 19 (I): HA 3.990 3.990 3.947 0.043 RESID 19 (I): CA 60.100 60.100 62.332 -2.232 RESID 19 (I): CB 36.000 36.000 37.242 -1.242 N HA C CA CB H RESID 3 (L): -0.157 -0.112 ----- -0.869 -2.350 0.071 RESID 4 (L): -2.867 0.119 ----- -3.694 -2.516 0.104 RESID 5 (S): -0.045 0.045 ----- -3.617 -2.217 -0.488 RESID 6 (Y): 1.522 0.073 ----- -2.161 -3.212 0.204 RESID 7 (G): 3.696 ----- ----- -1.244 ----- 0.654 RESID 8 (A): 0.513 -0.493 ----- -1.948 -2.664 0.386 RESID 9 (G): 1.134 ----- ----- -1.683 ----- 0.036 RESID 10 (V): -1.708 0.247 ----- -2.978 -2.396 ----- RESID 11 (A): 3.282 0.361 ----- -3.283 -0.688 -0.518 RESID 12 (S): -1.801 0.053 ----- -4.167 -1.995 -0.682 RESID 13 (L): 3.102 -0.209 ----- -4.905 -2.319 -0.189 RESID 14 (P): ----- 0.145 ----- -3.578 -2.724 ----- RESID 15 (L): -1.529 -0.077 ----- -2.740 -2.223 0.142 RESID 16 (L): -1.098 0.106 ----- -3.514 -2.655 0.250 RESID 17 (N): -1.721 -0.065 ----- -2.891 -2.159 0.460 RESID 18 (V): -2.341 0.153 ----- -3.453 -2.156 ----- RESID 19 (I): -2.844 0.043 ----- -2.232 -1.242 ----- DATA CS_STAT_INFO N RMS: 2.066 ppm Count: 17 Average Difference: 0.192 +/- 2.120 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 21 Average Difference: -0.013 +/- 0.174 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: 3.000 ppm Count: 18 Average Difference: 2.811 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 2.310 ppm Count: 15 Average Difference: 2.234 +/- 0.605 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 14 Average Difference: -0.078 +/- 0.420 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.174 -0.574 RESID 2 (G): CA 43.600 43.600 44.809 -1.209 RESID 2 (G): H 8.774 8.774 7.989 0.785 RESID 3 (L): N 121.400 121.400 121.838 -0.438 RESID 3 (L): HA 4.211 4.211 4.555 -0.344 RESID 3 (L): CA 54.200 54.200 54.872 -0.672 RESID 3 (L): CB 39.600 39.600 42.350 -2.750 RESID 3 (L): H 8.093 8.093 7.960 0.133 RESID 4 (L): N 117.300 117.300 121.996 -4.696 RESID 4 (L): HA 4.166 4.166 4.061 0.105 RESID 4 (L): CA 54.000 54.000 57.233 -3.233 RESID 4 (L): CB 39.000 39.000 41.896 -2.896 RESID 4 (L): H 7.923 7.923 7.929 -0.006 RESID 5 (S): N 113.900 113.900 112.074 1.826 RESID 5 (S): HA 4.262 4.262 4.300 -0.038 RESID 5 (S): CA 57.300 57.300 59.106 -1.806 RESID 5 (S): CB 60.700 60.700 62.738 -2.038 RESID 5 (S): H 7.884 7.884 8.044 -0.160 RESID 6 (Y): N 121.300 121.300 121.725 -0.425 RESID 6 (Y): HA 4.393 4.393 4.325 0.068 RESID 6 (Y): CA 57.200 57.200 60.518 -3.318 RESID 6 (Y): CB 36.000 36.000 38.805 -2.805 RESID 6 (Y): H 7.888 7.888 7.668 0.220 RESID 7 (G): N 107.100 107.100 102.990 4.110 RESID 7 (G): CA 43.600 43.600 44.399 -0.799 RESID 7 (G): H 8.291 8.291 8.225 0.066 RESID 8 (A): N 122.500 122.500 120.304 2.196 RESID 8 (A): HA 4.179 4.179 3.939 0.240 RESID 8 (A): CA 51.200 51.200 53.860 -2.660 RESID 8 (A): CB 16.300 16.300 17.587 -1.287 RESID 8 (A): H 7.976 7.976 7.845 0.131 RESID 9 (G): N 106.300 106.300 102.355 3.945 RESID 9 (G): CA 43.500 43.500 45.428 -1.928 RESID 9 (G): H 8.243 8.243 8.092 0.151 RESID 10 (V): N 118.900 118.900 120.855 -1.955 RESID 10 (V): HA 3.963 3.963 4.258 -0.295 RESID 10 (V): CA 61.300 61.300 62.692 -1.392 RESID 10 (V): CB 29.600 29.600 33.268 -3.668 RESID 11 (A): N 121.900 121.900 122.213 -0.313 RESID 11 (A): HA 4.208 4.208 4.054 0.154 RESID 11 (A): CA 50.700 50.700 54.049 -3.349 RESID 11 (A): CB 16.400 16.400 17.078 -0.678 RESID 11 (A): H 8.001 8.001 8.439 -0.438 RESID 12 (S): N 111.600 111.600 112.368 -0.768 RESID 12 (S): HA 4.403 4.403 4.497 -0.094 RESID 12 (S): CA 56.100 56.100 59.314 -3.214 RESID 12 (S): CB 61.400 61.400 63.767 -2.367 RESID 12 (S): H 7.712 7.712 8.255 -0.543 RESID 13 (L): N 123.300 123.300 119.981 3.319 RESID 13 (L): HA 4.488 4.488 4.730 -0.242 RESID 13 (L): CA 52.500 52.500 56.531 -4.031 RESID 13 (L): CB 38.900 38.900 41.416 -2.516 RESID 13 (L): H 7.875 7.875 7.861 0.014 RESID 14 (P): HA 4.462 4.462 4.295 0.167 RESID 14 (P): CA 61.900 61.900 66.196 -4.296 RESID 14 (P): CB 28.500 28.500 31.378 -2.878 RESID 15 (L): N 117.900 117.900 116.878 1.022 RESID 15 (L): HA 4.079 4.079 4.059 0.020 RESID 15 (L): CA 54.800 54.800 57.749 -2.949 RESID 15 (L): CB 39.500 39.500 41.465 -1.964 RESID 15 (L): H 7.910 7.910 8.023 -0.113 RESID 16 (L): N 118.300 118.300 118.849 -0.549 RESID 16 (L): HA 4.050 4.050 3.893 0.157 RESID 16 (L): CA 54.600 54.600 57.841 -3.241 RESID 16 (L): CB 38.900 38.900 41.263 -2.363 RESID 16 (L): H 8.114 8.114 7.536 0.578 RESID 17 (N): N 116.100 116.100 118.382 -2.282 RESID 17 (N): HA 4.450 4.450 4.477 -0.027 RESID 17 (N): CA 52.900 52.900 56.133 -3.232 RESID 17 (N): CB 35.800 35.800 38.423 -2.623 RESID 17 (N): H 8.068 8.068 8.368 -0.300 RESID 18 (V): N 117.700 117.700 119.866 -2.166 RESID 18 (V): HA 3.920 3.920 3.771 0.149 RESID 18 (V): CA 61.900 61.900 65.450 -3.550 RESID 18 (V): CB 29.500 29.500 31.681 -2.181 RESID 19 (I): N 116.700 116.700 119.799 -3.099 RESID 19 (I): HA 3.990 3.990 3.932 0.058 RESID 19 (I): CA 60.100 60.100 62.432 -2.332 RESID 19 (I): CB 36.000 36.000 37.406 -1.406 N HA C CA CB H RESID 3 (L): -0.438 -0.344 ----- -0.672 -2.750 0.133 RESID 4 (L): -4.696 0.105 ----- -3.233 -2.896 -0.006 RESID 5 (S): 1.826 -0.038 ----- -1.806 -2.038 -0.160 RESID 6 (Y): -0.425 0.068 ----- -3.318 -2.805 0.220 RESID 7 (G): 4.110 ----- ----- -0.799 ----- 0.066 RESID 8 (A): 2.196 0.240 ----- -2.660 -1.287 0.131 RESID 9 (G): 3.945 ----- ----- -1.928 ----- 0.151 RESID 10 (V): -1.955 -0.295 ----- -1.392 -3.668 ----- RESID 11 (A): -0.313 0.154 ----- -3.349 -0.678 -0.438 RESID 12 (S): -0.768 -0.094 ----- -3.214 -2.367 -0.543 RESID 13 (L): 3.319 -0.242 ----- -4.031 -2.516 0.014 RESID 14 (P): ----- 0.167 ----- -4.296 -2.878 ----- RESID 15 (L): 1.022 0.020 ----- -2.949 -1.964 -0.113 RESID 16 (L): -0.549 0.157 ----- -3.241 -2.363 0.578 RESID 17 (N): -2.282 -0.027 ----- -3.232 -2.623 -0.300 RESID 18 (V): -2.166 0.149 ----- -3.550 -2.181 ----- RESID 19 (I): -3.099 0.058 ----- -2.332 -1.406 ----- DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 17 Average Difference: 0.050 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 21 Average Difference: 0.021 +/- 0.180 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: 2.828 ppm Count: 18 Average Difference: 2.623 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 2.406 ppm Count: 15 Average Difference: 2.295 +/- 0.748 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 14 Average Difference: -0.037 +/- 0.357 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.294 -0.694 RESID 2 (G): CA 43.600 43.600 44.861 -1.261 RESID 2 (G): H 8.774 8.774 8.112 0.662 RESID 3 (L): N 121.400 121.400 118.204 3.196 RESID 3 (L): HA 4.211 4.211 3.969 0.242 RESID 3 (L): CA 54.200 54.200 55.528 -1.328 RESID 3 (L): CB 39.600 39.600 40.267 -0.667 RESID 3 (L): H 8.093 8.093 8.171 -0.078 RESID 4 (L): N 117.300 117.300 120.764 -3.464 RESID 4 (L): HA 4.166 4.166 4.068 0.098 RESID 4 (L): CA 54.000 54.000 57.907 -3.907 RESID 4 (L): CB 39.000 39.000 41.273 -2.273 RESID 4 (L): H 7.923 7.923 8.122 -0.199 RESID 5 (S): N 113.900 113.900 114.969 -1.069 RESID 5 (S): HA 4.262 4.262 4.153 0.109 RESID 5 (S): CA 57.300 57.300 61.006 -3.706 RESID 5 (S): CB 60.700 60.700 62.352 -1.652 RESID 5 (S): H 7.884 7.884 8.322 -0.438 RESID 6 (Y): N 121.300 121.300 121.909 -0.609 RESID 6 (Y): HA 4.393 4.393 4.322 0.071 RESID 6 (Y): CA 57.200 57.200 60.407 -3.207 RESID 6 (Y): CB 36.000 36.000 38.162 -2.162 RESID 6 (Y): H 7.888 7.888 8.047 -0.159 RESID 7 (G): N 107.100 107.100 106.922 0.178 RESID 7 (G): CA 43.600 43.600 46.645 -3.045 RESID 7 (G): H 8.291 8.291 8.665 -0.373 RESID 8 (A): N 122.500 122.500 124.027 -1.527 RESID 8 (A): HA 4.179 4.179 4.179 0.000 RESID 8 (A): CA 51.200 51.200 54.235 -3.035 RESID 8 (A): CB 16.300 16.300 18.476 -2.176 RESID 8 (A): H 7.976 7.976 8.029 -0.053 RESID 9 (G): N 106.300 106.300 106.953 -0.653 RESID 9 (G): CA 43.500 43.500 45.676 -2.176 RESID 9 (G): H 8.243 8.243 7.455 0.788 RESID 10 (V): N 118.900 118.900 121.454 -2.554 RESID 10 (V): HA 3.963 3.963 3.935 0.028 RESID 10 (V): CA 61.300 61.300 64.698 -3.398 RESID 10 (V): CB 29.600 29.600 31.887 -2.287 RESID 11 (A): N 121.900 121.900 120.883 1.017 RESID 11 (A): HA 4.208 4.208 4.051 0.157 RESID 11 (A): CA 50.700 50.700 52.675 -1.976 RESID 11 (A): CB 16.400 16.400 16.810 -0.410 RESID 11 (A): H 8.001 8.001 8.133 -0.132 RESID 12 (S): N 111.600 111.600 109.991 1.609 RESID 12 (S): HA 4.403 4.403 4.105 0.298 RESID 12 (S): CA 56.100 56.100 58.274 -2.174 RESID 12 (S): CB 61.400 61.400 62.847 -1.447 RESID 12 (S): H 7.712 7.712 8.349 -0.637 RESID 13 (L): N 123.300 123.300 119.466 3.834 RESID 13 (L): HA 4.488 4.488 4.182 0.306 RESID 13 (L): CA 52.500 52.500 55.625 -3.125 RESID 13 (L): CB 38.900 38.900 41.848 -2.948 RESID 13 (L): H 7.875 7.875 7.963 -0.088 RESID 14 (P): HA 4.462 4.462 4.398 0.064 RESID 14 (P): CA 61.900 61.900 64.063 -2.163 RESID 14 (P): CB 28.500 28.500 32.590 -4.090 RESID 15 (L): N 117.900 117.900 120.462 -2.562 RESID 15 (L): HA 4.079 4.079 4.099 -0.020 RESID 15 (L): CA 54.800 54.800 57.700 -2.900 RESID 15 (L): CB 39.500 39.500 41.700 -2.200 RESID 15 (L): H 7.910 7.910 8.090 -0.180 RESID 16 (L): N 118.300 118.300 119.301 -1.001 RESID 16 (L): HA 4.050 4.050 3.871 0.179 RESID 16 (L): CA 54.600 54.600 58.439 -3.839 RESID 16 (L): CB 38.900 38.900 40.990 -2.091 RESID 16 (L): H 8.114 8.114 8.094 0.020 RESID 17 (N): N 116.100 116.100 116.890 -0.790 RESID 17 (N): HA 4.450 4.450 4.441 0.009 RESID 17 (N): CA 52.900 52.900 55.939 -3.039 RESID 17 (N): CB 35.800 35.800 37.873 -2.073 RESID 17 (N): H 8.068 8.068 7.806 0.262 RESID 18 (V): N 117.700 117.700 119.890 -2.190 RESID 18 (V): HA 3.920 3.920 3.802 0.118 RESID 18 (V): CA 61.900 61.900 65.504 -3.604 RESID 18 (V): CB 29.500 29.500 31.930 -2.430 RESID 19 (I): N 116.700 116.700 119.554 -2.854 RESID 19 (I): HA 3.990 3.990 3.825 0.165 RESID 19 (I): CA 60.100 60.100 63.237 -3.137 RESID 19 (I): CB 36.000 36.000 38.206 -2.206 N HA C CA CB H RESID 3 (L): 3.196 0.242 ----- -1.328 -0.667 -0.078 RESID 4 (L): -3.464 0.098 ----- -3.907 -2.273 -0.199 RESID 5 (S): -1.069 0.109 ----- -3.706 -1.652 -0.438 RESID 6 (Y): -0.609 0.071 ----- -3.207 -2.162 -0.159 RESID 7 (G): 0.178 ----- ----- -3.045 ----- -0.373 RESID 8 (A): -1.527 0.000 ----- -3.035 -2.176 -0.053 RESID 9 (G): -0.653 ----- ----- -2.176 ----- 0.788 RESID 10 (V): -2.554 0.028 ----- -3.398 -2.287 ----- RESID 11 (A): 1.017 0.157 ----- -1.976 -0.410 -0.132 RESID 12 (S): 1.609 0.298 ----- -2.174 -1.447 -0.637 RESID 13 (L): 3.834 0.306 ----- -3.125 -2.948 -0.088 RESID 14 (P): ----- 0.064 ----- -2.163 -4.090 ----- RESID 15 (L): -2.562 -0.020 ----- -2.900 -2.200 -0.180 RESID 16 (L): -1.001 0.179 ----- -3.839 -2.091 0.020 RESID 17 (N): -0.790 0.009 ----- -3.039 -2.073 0.262 RESID 18 (V): -2.190 0.118 ----- -3.604 -2.430 ----- RESID 19 (I): -2.854 0.165 ----- -3.137 -2.206 ----- DATA CS_STAT_INFO N RMS: 2.072 ppm Count: 17 Average Difference: 0.596 +/- 2.045 ppm DATA CS_STAT_INFO HA RMS: 0.161 ppm Count: 21 Average Difference: -0.078 +/- 0.144 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: 2.941 ppm Count: 18 Average Difference: 2.834 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 2.235 ppm Count: 15 Average Difference: 2.074 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 14 Average Difference: 0.043 +/- 0.389 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 107.829 -0.229 RESID 2 (G): CA 43.600 43.600 45.039 -1.439 RESID 2 (G): H 8.774 8.774 8.054 0.720 RESID 3 (L): N 121.400 121.400 120.968 0.432 RESID 3 (L): HA 4.211 4.211 4.357 -0.146 RESID 3 (L): CA 54.200 54.200 56.187 -1.987 RESID 3 (L): CB 39.600 39.600 41.875 -2.275 RESID 3 (L): H 8.093 8.093 8.079 0.015 RESID 4 (L): N 117.300 117.300 120.955 -3.655 RESID 4 (L): HA 4.166 4.166 4.120 0.046 RESID 4 (L): CA 54.000 54.000 57.683 -3.683 RESID 4 (L): CB 39.000 39.000 41.665 -2.665 RESID 4 (L): H 7.923 7.923 8.107 -0.184 RESID 5 (S): N 113.900 113.900 116.412 -2.512 RESID 5 (S): HA 4.262 4.262 4.114 0.148 RESID 5 (S): CA 57.300 57.300 61.191 -3.891 RESID 5 (S): CB 60.700 60.700 62.627 -1.927 RESID 5 (S): H 7.884 7.884 8.025 -0.141 RESID 6 (Y): N 121.300 121.300 119.664 1.636 RESID 6 (Y): HA 4.393 4.393 4.525 -0.132 RESID 6 (Y): CA 57.200 57.200 58.530 -1.330 RESID 6 (Y): CB 36.000 36.000 38.514 -2.514 RESID 6 (Y): H 7.888 7.888 7.624 0.264 RESID 7 (G): N 107.100 107.100 105.476 1.624 RESID 7 (G): CA 43.600 43.600 44.854 -1.254 RESID 7 (G): H 8.291 8.291 8.039 0.252 RESID 8 (A): N 122.500 122.500 123.163 -0.663 RESID 8 (A): HA 4.179 4.179 4.138 0.041 RESID 8 (A): CA 51.200 51.200 54.704 -3.504 RESID 8 (A): CB 16.300 16.300 18.257 -1.957 RESID 8 (A): H 7.976 7.976 7.728 0.248 RESID 9 (G): N 106.300 106.300 106.419 -0.119 RESID 9 (G): CA 43.500 43.500 45.149 -1.649 RESID 9 (G): H 8.243 8.243 8.255 -0.012 RESID 10 (V): N 118.900 118.900 121.294 -2.394 RESID 10 (V): HA 3.963 3.963 3.870 0.093 RESID 10 (V): CA 61.300 61.300 63.806 -2.506 RESID 10 (V): CB 29.600 29.600 31.852 -2.252 RESID 11 (A): N 121.900 121.900 120.639 1.261 RESID 11 (A): HA 4.208 4.208 4.003 0.205 RESID 11 (A): CA 50.700 50.700 53.315 -2.615 RESID 11 (A): CB 16.400 16.400 17.310 -0.910 RESID 11 (A): H 8.001 8.001 7.481 0.520 RESID 12 (S): N 111.600 111.600 109.475 2.125 RESID 12 (S): HA 4.403 4.403 4.160 0.243 RESID 12 (S): CA 56.100 56.100 58.407 -2.307 RESID 12 (S): CB 61.400 61.400 63.219 -1.819 RESID 12 (S): H 7.712 7.712 7.946 -0.234 RESID 13 (L): N 123.300 123.300 118.609 4.691 RESID 13 (L): HA 4.488 4.488 4.071 0.417 RESID 13 (L): CA 52.500 52.500 55.611 -3.111 RESID 13 (L): CB 38.900 38.900 41.129 -2.229 RESID 13 (L): H 7.875 7.875 8.520 -0.645 RESID 14 (P): HA 4.462 4.462 4.426 0.036 RESID 14 (P): CA 61.900 61.900 64.486 -2.586 RESID 14 (P): CB 28.500 28.500 32.593 -4.093 RESID 15 (L): N 117.900 117.900 120.393 -2.493 RESID 15 (L): HA 4.079 4.079 4.069 0.010 RESID 15 (L): CA 54.800 54.800 57.609 -2.809 RESID 15 (L): CB 39.500 39.500 41.603 -2.103 RESID 15 (L): H 7.910 7.910 8.124 -0.214 RESID 16 (L): N 118.300 118.300 118.309 -0.009 RESID 16 (L): HA 4.050 4.050 3.950 0.100 RESID 16 (L): CA 54.600 54.600 57.940 -3.340 RESID 16 (L): CB 38.900 38.900 40.509 -1.609 RESID 16 (L): H 8.114 8.114 8.000 0.114 RESID 17 (N): N 116.100 116.100 118.000 -1.900 RESID 17 (N): HA 4.450 4.450 4.475 -0.025 RESID 17 (N): CA 52.900 52.900 55.904 -3.004 RESID 17 (N): CB 35.800 35.800 38.064 -2.264 RESID 17 (N): H 8.068 8.068 7.667 0.401 RESID 18 (V): N 117.700 117.700 119.969 -2.269 RESID 18 (V): HA 3.920 3.920 3.773 0.147 RESID 18 (V): CA 61.900 61.900 65.328 -3.428 RESID 18 (V): CB 29.500 29.500 31.673 -2.173 RESID 19 (I): N 116.700 116.700 119.689 -2.989 RESID 19 (I): HA 3.990 3.990 3.939 0.051 RESID 19 (I): CA 60.100 60.100 62.254 -2.154 RESID 19 (I): CB 36.000 36.000 37.158 -1.158 N HA C CA CB H RESID 3 (L): 0.432 -0.146 ----- -1.987 -2.275 0.015 RESID 4 (L): -3.655 0.046 ----- -3.683 -2.665 -0.184 RESID 5 (S): -2.512 0.148 ----- -3.891 -1.927 -0.141 RESID 6 (Y): 1.636 -0.132 ----- -1.330 -2.514 0.264 RESID 7 (G): 1.624 ----- ----- -1.254 ----- 0.252 RESID 8 (A): -0.663 0.041 ----- -3.504 -1.957 0.248 RESID 9 (G): -0.119 ----- ----- -1.649 ----- -0.012 RESID 10 (V): -2.394 0.093 ----- -2.506 -2.252 ----- RESID 11 (A): 1.261 0.205 ----- -2.615 -0.910 0.520 RESID 12 (S): 2.125 0.243 ----- -2.307 -1.819 -0.234 RESID 13 (L): 4.691 0.417 ----- -3.111 -2.229 -0.645 RESID 14 (P): ----- 0.036 ----- -2.586 -4.093 ----- RESID 15 (L): -2.493 0.010 ----- -2.809 -2.103 -0.214 RESID 16 (L): -0.009 0.100 ----- -3.340 -1.609 0.114 RESID 17 (N): -1.900 -0.025 ----- -3.004 -2.264 0.401 RESID 18 (V): -2.269 0.147 ----- -3.428 -2.173 ----- RESID 19 (I): -2.989 0.051 ----- -2.154 -1.158 ----- DATA CS_STAT_INFO N RMS: 2.215 ppm Count: 17 Average Difference: 0.439 +/- 2.238 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 21 Average Difference: -0.023 +/- 0.194 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: 2.711 ppm Count: 18 Average Difference: 2.589 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 2.240 ppm Count: 15 Average Difference: 2.130 +/- 0.719 ppm DATA CS_STAT_INFO HN RMS: 0.351 ppm Count: 14 Average Difference: -0.079 +/- 0.355 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.271 -0.671 RESID 2 (G): CA 43.600 43.600 45.413 -1.813 RESID 2 (G): H 8.774 8.774 8.088 0.686 RESID 3 (L): N 121.400 121.400 121.717 -0.317 RESID 3 (L): HA 4.211 4.211 4.586 -0.375 RESID 3 (L): CA 54.200 54.200 55.064 -0.864 RESID 3 (L): CB 39.600 39.600 42.357 -2.757 RESID 3 (L): H 8.093 8.093 8.005 0.088 RESID 4 (L): N 117.300 117.300 121.446 -4.146 RESID 4 (L): HA 4.166 4.166 4.051 0.115 RESID 4 (L): CA 54.000 54.000 57.511 -3.511 RESID 4 (L): CB 39.000 39.000 41.655 -2.655 RESID 4 (L): H 7.923 7.923 7.834 0.089 RESID 5 (S): N 113.900 113.900 111.583 2.317 RESID 5 (S): HA 4.262 4.262 4.300 -0.038 RESID 5 (S): CA 57.300 57.300 58.998 -1.698 RESID 5 (S): CB 60.700 60.700 62.919 -2.219 RESID 5 (S): H 7.884 7.884 8.077 -0.193 RESID 6 (Y): N 121.300 121.300 122.527 -1.227 RESID 6 (Y): HA 4.393 4.393 4.309 0.084 RESID 6 (Y): CA 57.200 57.200 60.266 -3.066 RESID 6 (Y): CB 36.000 36.000 39.187 -3.187 RESID 6 (Y): H 7.888 7.888 7.545 0.343 RESID 7 (G): N 107.100 107.100 104.293 2.807 RESID 7 (G): CA 43.600 43.600 44.816 -1.216 RESID 7 (G): H 8.291 8.291 7.882 0.409 RESID 8 (A): N 122.500 122.500 123.196 -0.696 RESID 8 (A): HA 4.179 4.179 4.767 -0.588 RESID 8 (A): CA 51.200 51.200 51.581 -0.381 RESID 8 (A): CB 16.300 16.300 17.467 -1.167 RESID 8 (A): H 7.976 7.976 7.971 0.005 RESID 9 (G): N 106.300 106.300 109.322 -3.022 RESID 9 (G): CA 43.500 43.500 45.981 -2.481 RESID 9 (G): H 8.243 8.243 7.786 0.457 RESID 10 (V): N 118.900 118.900 121.652 -2.752 RESID 10 (V): HA 3.963 3.963 3.997 -0.034 RESID 10 (V): CA 61.300 61.300 63.453 -2.153 RESID 10 (V): CB 29.600 29.600 31.856 -2.256 RESID 11 (A): N 121.900 121.900 119.595 2.305 RESID 11 (A): HA 4.208 4.208 4.005 0.203 RESID 11 (A): CA 50.700 50.700 52.487 -1.787 RESID 11 (A): CB 16.400 16.400 17.338 -0.938 RESID 11 (A): H 8.001 8.001 8.204 -0.203 RESID 12 (S): N 111.600 111.600 108.710 2.890 RESID 12 (S): HA 4.403 4.403 4.136 0.267 RESID 12 (S): CA 56.100 56.100 58.638 -2.538 RESID 12 (S): CB 61.400 61.400 62.210 -0.810 RESID 12 (S): H 7.712 7.712 8.426 -0.714 RESID 13 (L): N 123.300 123.300 119.075 4.225 RESID 13 (L): HA 4.488 4.488 4.111 0.377 RESID 13 (L): CA 52.500 52.500 55.431 -2.930 RESID 13 (L): CB 38.900 38.900 41.832 -2.932 RESID 13 (L): H 7.875 7.875 7.541 0.334 RESID 14 (P): HA 4.462 4.462 4.388 0.074 RESID 14 (P): CA 61.900 61.900 64.050 -2.150 RESID 14 (P): CB 28.500 28.500 32.583 -4.083 RESID 15 (L): N 117.900 117.900 120.510 -2.610 RESID 15 (L): HA 4.079 4.079 4.094 -0.015 RESID 15 (L): CA 54.800 54.800 57.585 -2.785 RESID 15 (L): CB 39.500 39.500 41.705 -2.205 RESID 15 (L): H 7.910 7.910 8.083 -0.173 RESID 16 (L): N 118.300 118.300 119.075 -0.775 RESID 16 (L): HA 4.050 4.050 3.849 0.201 RESID 16 (L): CA 54.600 54.600 58.173 -3.574 RESID 16 (L): CB 38.900 38.900 41.235 -2.335 RESID 16 (L): H 8.114 8.114 8.095 0.019 RESID 17 (N): N 116.100 116.100 117.248 -1.148 RESID 17 (N): HA 4.450 4.450 4.430 0.020 RESID 17 (N): CA 52.900 52.900 55.958 -3.058 RESID 17 (N): CB 35.800 35.800 37.825 -2.025 RESID 17 (N): H 8.068 8.068 7.737 0.331 RESID 18 (V): N 117.700 117.700 120.225 -2.525 RESID 18 (V): HA 3.920 3.920 3.796 0.124 RESID 18 (V): CA 61.900 61.900 65.404 -3.504 RESID 18 (V): CB 29.500 29.500 31.828 -2.328 RESID 19 (I): N 116.700 116.700 119.795 -3.095 RESID 19 (I): HA 3.990 3.990 3.912 0.078 RESID 19 (I): CA 60.100 60.100 62.110 -2.010 RESID 19 (I): CB 36.000 36.000 37.327 -1.327 N HA C CA CB H RESID 3 (L): -0.317 -0.375 ----- -0.864 -2.757 0.088 RESID 4 (L): -4.146 0.115 ----- -3.511 -2.655 0.089 RESID 5 (S): 2.317 -0.038 ----- -1.698 -2.219 -0.193 RESID 6 (Y): -1.227 0.084 ----- -3.066 -3.187 0.343 RESID 7 (G): 2.807 ----- ----- -1.216 ----- 0.409 RESID 8 (A): -0.696 -0.588 ----- -0.381 -1.167 0.005 RESID 9 (G): -3.022 ----- ----- -2.481 ----- 0.457 RESID 10 (V): -2.752 -0.034 ----- -2.153 -2.256 ----- RESID 11 (A): 2.305 0.203 ----- -1.787 -0.938 -0.203 RESID 12 (S): 2.890 0.267 ----- -2.538 -0.810 -0.714 RESID 13 (L): 4.225 0.377 ----- -2.930 -2.932 0.334 RESID 14 (P): ----- 0.074 ----- -2.150 -4.083 ----- RESID 15 (L): -2.610 -0.015 ----- -2.785 -2.205 -0.173 RESID 16 (L): -0.775 0.201 ----- -3.574 -2.335 0.019 RESID 17 (N): -1.148 0.020 ----- -3.058 -2.025 0.331 RESID 18 (V): -2.525 0.124 ----- -3.504 -2.328 ----- RESID 19 (I): -3.095 0.078 ----- -2.010 -1.327 ----- DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 17 Average Difference: 0.496 +/- 2.521 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 21 Average Difference: -0.032 +/- 0.203 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: 2.473 ppm Count: 18 Average Difference: 2.307 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 2.375 ppm Count: 15 Average Difference: 2.215 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 14 Average Difference: -0.106 +/- 0.358 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.355 -0.755 RESID 2 (G): CA 43.600 43.600 45.578 -1.978 RESID 2 (G): H 8.774 8.774 8.012 0.762 RESID 3 (L): N 121.400 121.400 119.438 1.962 RESID 3 (L): HA 4.211 4.211 5.059 -0.848 RESID 3 (L): CA 54.200 54.200 54.579 -0.379 RESID 3 (L): CB 39.600 39.600 41.781 -2.181 RESID 3 (L): H 8.093 8.093 7.817 0.276 RESID 4 (L): N 117.300 117.300 123.100 -5.800 RESID 4 (L): HA 4.166 4.166 4.112 0.054 RESID 4 (L): CA 54.000 54.000 57.702 -3.702 RESID 4 (L): CB 39.000 39.000 41.701 -2.701 RESID 4 (L): H 7.923 7.923 8.129 -0.206 RESID 5 (S): N 113.900 113.900 113.830 0.070 RESID 5 (S): HA 4.262 4.262 4.035 0.227 RESID 5 (S): CA 57.300 57.300 60.974 -3.674 RESID 5 (S): CB 60.700 60.700 62.143 -1.443 RESID 5 (S): H 7.884 7.884 8.357 -0.473 RESID 6 (Y): N 121.300 121.300 121.766 -0.466 RESID 6 (Y): HA 4.393 4.393 4.242 0.151 RESID 6 (Y): CA 57.200 57.200 61.220 -4.020 RESID 6 (Y): CB 36.000 36.000 37.795 -1.795 RESID 6 (Y): H 7.888 7.888 7.373 0.515 RESID 7 (G): N 107.100 107.100 106.602 0.498 RESID 7 (G): CA 43.600 43.600 46.344 -2.744 RESID 7 (G): H 8.291 8.291 7.989 0.302 RESID 8 (A): N 122.500 122.500 124.247 -1.747 RESID 8 (A): HA 4.179 4.179 4.146 0.033 RESID 8 (A): CA 51.200 51.200 54.421 -3.221 RESID 8 (A): CB 16.300 16.300 18.338 -2.038 RESID 8 (A): H 7.976 7.976 8.065 -0.089 RESID 9 (G): N 106.300 106.300 107.445 -1.145 RESID 9 (G): CA 43.500 43.500 46.387 -2.887 RESID 9 (G): H 8.243 8.243 7.719 0.524 RESID 10 (V): N 118.900 118.900 121.021 -2.121 RESID 10 (V): HA 3.963 3.963 3.981 -0.018 RESID 10 (V): CA 61.300 61.300 63.511 -2.211 RESID 10 (V): CB 29.600 29.600 31.949 -2.349 RESID 11 (A): N 121.900 121.900 122.009 -0.109 RESID 11 (A): HA 4.208 4.208 3.983 0.225 RESID 11 (A): CA 50.700 50.700 53.097 -2.397 RESID 11 (A): CB 16.400 16.400 16.723 -0.323 RESID 11 (A): H 8.001 8.001 8.002 -0.001 RESID 12 (S): N 111.600 111.600 111.347 0.253 RESID 12 (S): HA 4.403 4.403 4.162 0.241 RESID 12 (S): CA 56.100 56.100 59.297 -3.197 RESID 12 (S): CB 61.400 61.400 63.108 -1.708 RESID 12 (S): H 7.712 7.712 8.301 -0.589 RESID 13 (L): N 123.300 123.300 119.419 3.881 RESID 13 (L): HA 4.488 4.488 4.174 0.314 RESID 13 (L): CA 52.500 52.500 55.700 -3.200 RESID 13 (L): CB 38.900 38.900 41.474 -2.574 RESID 13 (L): H 7.875 7.875 8.245 -0.370 RESID 14 (P): HA 4.462 4.462 4.391 0.071 RESID 14 (P): CA 61.900 61.900 64.080 -2.180 RESID 14 (P): CB 28.500 28.500 32.605 -4.105 RESID 15 (L): N 117.900 117.900 120.473 -2.573 RESID 15 (L): HA 4.079 4.079 4.082 -0.003 RESID 15 (L): CA 54.800 54.800 57.771 -2.971 RESID 15 (L): CB 39.500 39.500 41.665 -2.165 RESID 15 (L): H 7.910 7.910 8.123 -0.213 RESID 16 (L): N 118.300 118.300 119.287 -0.987 RESID 16 (L): HA 4.050 4.050 3.877 0.173 RESID 16 (L): CA 54.600 54.600 58.424 -3.824 RESID 16 (L): CB 38.900 38.900 40.953 -2.053 RESID 16 (L): H 8.114 8.114 8.054 0.060 RESID 17 (N): N 116.100 116.100 116.369 -0.269 RESID 17 (N): HA 4.450 4.450 4.464 -0.014 RESID 17 (N): CA 52.900 52.900 55.941 -3.041 RESID 17 (N): CB 35.800 35.800 38.015 -2.215 RESID 17 (N): H 8.068 8.068 7.922 0.146 RESID 18 (V): N 117.700 117.700 119.540 -1.840 RESID 18 (V): HA 3.920 3.920 3.788 0.132 RESID 18 (V): CA 61.900 61.900 65.341 -3.441 RESID 18 (V): CB 29.500 29.500 31.785 -2.284 RESID 19 (I): N 116.700 116.700 119.696 -2.996 RESID 19 (I): HA 3.990 3.990 3.847 0.143 RESID 19 (I): CA 60.100 60.100 63.344 -3.244 RESID 19 (I): CB 36.000 36.000 38.293 -2.293 N HA C CA CB H RESID 3 (L): 1.962 -0.848 ----- -0.379 -2.181 0.276 RESID 4 (L): -5.800 0.054 ----- -3.702 -2.701 -0.206 RESID 5 (S): 0.070 0.227 ----- -3.674 -1.443 -0.473 RESID 6 (Y): -0.466 0.151 ----- -4.020 -1.795 0.515 RESID 7 (G): 0.498 ----- ----- -2.744 ----- 0.302 RESID 8 (A): -1.747 0.033 ----- -3.221 -2.038 -0.089 RESID 9 (G): -1.145 ----- ----- -2.887 ----- 0.524 RESID 10 (V): -2.121 -0.018 ----- -2.211 -2.349 ----- RESID 11 (A): -0.109 0.225 ----- -2.397 -0.323 -0.001 RESID 12 (S): 0.253 0.241 ----- -3.197 -1.708 -0.589 RESID 13 (L): 3.881 0.314 ----- -3.200 -2.574 -0.370 RESID 14 (P): ----- 0.071 ----- -2.180 -4.105 ----- RESID 15 (L): -2.573 -0.003 ----- -2.971 -2.165 -0.213 RESID 16 (L): -0.987 0.173 ----- -3.824 -2.053 0.060 RESID 17 (N): -0.269 -0.014 ----- -3.041 -2.215 0.146 RESID 18 (V): -1.840 0.132 ----- -3.441 -2.284 ----- RESID 19 (I): -2.996 0.143 ----- -3.244 -2.293 ----- DATA CS_STAT_INFO N RMS: 2.204 ppm Count: 17 Average Difference: 0.832 +/- 2.103 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 21 Average Difference: -0.065 +/- 0.235 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: 3.024 ppm Count: 18 Average Difference: 2.906 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 2.278 ppm Count: 15 Average Difference: 2.149 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 14 Average Difference: -0.046 +/- 0.401 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.464 -0.864 RESID 2 (G): CA 43.600 43.600 45.483 -1.883 RESID 2 (G): H 8.774 8.774 8.093 0.681 RESID 3 (L): N 121.400 121.400 121.773 -0.373 RESID 3 (L): HA 4.211 4.211 4.517 -0.306 RESID 3 (L): CA 54.200 54.200 55.675 -1.475 RESID 3 (L): CB 39.600 39.600 42.189 -2.589 RESID 3 (L): H 8.093 8.093 8.208 -0.115 RESID 4 (L): N 117.300 117.300 120.006 -2.706 RESID 4 (L): HA 4.166 4.166 3.980 0.186 RESID 4 (L): CA 54.000 54.000 57.803 -3.803 RESID 4 (L): CB 39.000 39.000 41.563 -2.563 RESID 4 (L): H 7.923 7.923 8.004 -0.081 RESID 5 (S): N 113.900 113.900 113.083 0.817 RESID 5 (S): HA 4.262 4.262 4.306 -0.044 RESID 5 (S): CA 57.300 57.300 61.000 -3.700 RESID 5 (S): CB 60.700 60.700 62.831 -2.131 RESID 5 (S): H 7.884 7.884 7.681 0.203 RESID 6 (Y): N 121.300 121.300 123.470 -2.170 RESID 6 (Y): HA 4.393 4.393 4.285 0.108 RESID 6 (Y): CA 57.200 57.200 60.198 -2.998 RESID 6 (Y): CB 36.000 36.000 38.663 -2.663 RESID 6 (Y): H 7.888 7.888 7.631 0.257 RESID 7 (G): N 107.100 107.100 106.050 1.050 RESID 7 (G): CA 43.600 43.600 44.415 -0.815 RESID 7 (G): H 8.291 8.291 7.905 0.386 RESID 8 (A): N 122.500 122.500 123.747 -1.247 RESID 8 (A): HA 4.179 4.179 4.155 0.024 RESID 8 (A): CA 51.200 51.200 52.550 -1.349 RESID 8 (A): CB 16.300 16.300 16.829 -0.529 RESID 8 (A): H 7.976 7.976 7.256 0.720 RESID 9 (G): N 106.300 106.300 111.239 -4.939 RESID 9 (G): CA 43.500 43.500 44.833 -1.333 RESID 9 (G): H 8.243 8.243 8.526 -0.283 RESID 10 (V): N 118.900 118.900 116.998 1.902 RESID 10 (V): HA 3.963 3.963 3.801 0.162 RESID 10 (V): CA 61.300 61.300 64.560 -3.260 RESID 10 (V): CB 29.600 29.600 31.441 -1.841 RESID 11 (A): N 121.900 121.900 120.531 1.369 RESID 11 (A): HA 4.208 4.208 4.205 0.003 RESID 11 (A): CA 50.700 50.700 52.623 -1.923 RESID 11 (A): CB 16.400 16.400 17.347 -0.947 RESID 11 (A): H 8.001 8.001 8.246 -0.245 RESID 12 (S): N 111.600 111.600 113.330 -1.730 RESID 12 (S): HA 4.403 4.403 4.365 0.038 RESID 12 (S): CA 56.100 56.100 59.856 -3.756 RESID 12 (S): CB 61.400 61.400 63.693 -2.293 RESID 12 (S): H 7.712 7.712 7.800 -0.088 RESID 13 (L): N 123.300 123.300 121.336 1.964 RESID 13 (L): HA 4.488 4.488 4.787 -0.299 RESID 13 (L): CA 52.500 52.500 57.290 -4.790 RESID 13 (L): CB 38.900 38.900 41.735 -2.835 RESID 13 (L): H 7.875 7.875 7.313 0.562 RESID 14 (P): HA 4.462 4.462 4.248 0.214 RESID 14 (P): CA 61.900 61.900 66.139 -4.239 RESID 14 (P): CB 28.500 28.500 31.269 -2.769 RESID 15 (L): N 117.900 117.900 116.884 1.016 RESID 15 (L): HA 4.079 4.079 4.070 0.009 RESID 15 (L): CA 54.800 54.800 57.323 -2.523 RESID 15 (L): CB 39.500 39.500 41.515 -2.015 RESID 15 (L): H 7.910 7.910 7.899 0.011 RESID 16 (L): N 118.300 118.300 119.595 -1.295 RESID 16 (L): HA 4.050 4.050 3.905 0.145 RESID 16 (L): CA 54.600 54.600 57.961 -3.361 RESID 16 (L): CB 38.900 38.900 41.494 -2.594 RESID 16 (L): H 8.114 8.114 7.881 0.233 RESID 17 (N): N 116.100 116.100 117.131 -1.031 RESID 17 (N): HA 4.450 4.450 4.489 -0.039 RESID 17 (N): CA 52.900 52.900 56.090 -3.190 RESID 17 (N): CB 35.800 35.800 38.585 -2.785 RESID 17 (N): H 8.068 8.068 7.891 0.177 RESID 18 (V): N 117.700 117.700 120.235 -2.535 RESID 18 (V): HA 3.920 3.920 3.732 0.188 RESID 18 (V): CA 61.900 61.900 65.433 -3.533 RESID 18 (V): CB 29.500 29.500 32.055 -2.555 RESID 19 (I): N 116.700 116.700 119.380 -2.680 RESID 19 (I): HA 3.990 3.990 3.932 0.058 RESID 19 (I): CA 60.100 60.100 62.266 -2.166 RESID 19 (I): CB 36.000 36.000 37.147 -1.147 N HA C CA CB H RESID 3 (L): -0.373 -0.306 ----- -1.475 -2.589 -0.115 RESID 4 (L): -2.706 0.186 ----- -3.803 -2.563 -0.081 RESID 5 (S): 0.817 -0.044 ----- -3.700 -2.131 0.203 RESID 6 (Y): -2.170 0.108 ----- -2.998 -2.663 0.257 RESID 7 (G): 1.050 ----- ----- -0.815 ----- 0.386 RESID 8 (A): -1.247 0.024 ----- -1.349 -0.529 0.720 RESID 9 (G): -4.939 ----- ----- -1.333 ----- -0.283 RESID 10 (V): 1.902 0.162 ----- -3.260 -1.841 ----- RESID 11 (A): 1.369 0.003 ----- -1.923 -0.947 -0.245 RESID 12 (S): -1.730 0.038 ----- -3.756 -2.293 -0.088 RESID 13 (L): 1.964 -0.299 ----- -4.790 -2.835 0.562 RESID 14 (P): ----- 0.214 ----- -4.239 -2.769 ----- RESID 15 (L): 1.016 0.009 ----- -2.523 -2.015 0.011 RESID 16 (L): -1.295 0.145 ----- -3.361 -2.594 0.233 RESID 17 (N): -1.031 -0.039 ----- -3.190 -2.785 0.177 RESID 18 (V): -2.535 0.188 ----- -3.533 -2.555 ----- RESID 19 (I): -2.680 0.058 ----- -2.166 -1.147 ----- DATA CS_STAT_INFO N RMS: 2.034 ppm Count: 17 Average Difference: 0.791 +/- 1.932 ppm DATA CS_STAT_INFO HA RMS: 0.151 ppm Count: 21 Average Difference: -0.020 +/- 0.153 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: 2.995 ppm Count: 18 Average Difference: 2.783 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 2.263 ppm Count: 15 Average Difference: 2.150 +/- 0.730 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 14 Average Difference: -0.173 +/- 0.327 ppm ############################################################################ For conformer 49: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.224 -0.624 RESID 2 (G): CA 43.600 43.600 45.425 -1.825 RESID 2 (G): H 8.774 8.774 8.062 0.712 RESID 3 (L): N 121.400 121.400 121.887 -0.487 RESID 3 (L): HA 4.211 4.211 4.335 -0.124 RESID 3 (L): CA 54.200 54.200 56.934 -2.734 RESID 3 (L): CB 39.600 39.600 41.767 -2.167 RESID 3 (L): H 8.093 8.093 8.083 0.010 RESID 4 (L): N 117.300 117.300 119.334 -2.034 RESID 4 (L): HA 4.166 4.166 4.088 0.078 RESID 4 (L): CA 54.000 54.000 57.876 -3.876 RESID 4 (L): CB 39.000 39.000 40.613 -1.613 RESID 4 (L): H 7.923 7.923 8.294 -0.371 RESID 5 (S): N 113.900 113.900 112.928 0.972 RESID 5 (S): HA 4.262 4.262 4.150 0.112 RESID 5 (S): CA 57.300 57.300 61.223 -3.923 RESID 5 (S): CB 60.700 60.700 62.705 -2.005 RESID 5 (S): H 7.884 7.884 7.672 0.212 RESID 6 (Y): N 121.300 121.300 121.558 -0.258 RESID 6 (Y): HA 4.393 4.393 4.343 0.050 RESID 6 (Y): CA 57.200 57.200 60.720 -3.520 RESID 6 (Y): CB 36.000 36.000 38.508 -2.508 RESID 6 (Y): H 7.888 7.888 7.456 0.432 RESID 7 (G): N 107.100 107.100 104.125 2.975 RESID 7 (G): CA 43.600 43.600 44.313 -0.713 RESID 7 (G): H 8.291 8.291 8.145 0.146 RESID 8 (A): N 122.500 122.500 122.871 -0.371 RESID 8 (A): HA 4.179 4.179 4.134 0.045 RESID 8 (A): CA 51.200 51.200 53.806 -2.606 RESID 8 (A): CB 16.300 16.300 19.119 -2.819 RESID 8 (A): H 7.976 7.976 7.219 0.757 RESID 9 (G): N 106.300 106.300 104.189 2.111 RESID 9 (G): CA 43.500 43.500 45.278 -1.778 RESID 9 (G): H 8.243 8.243 7.416 0.827 RESID 10 (V): N 118.900 118.900 118.330 0.570 RESID 10 (V): HA 3.963 3.963 3.780 0.183 RESID 10 (V): CA 61.300 61.300 64.774 -3.474 RESID 10 (V): CB 29.600 29.600 30.951 -1.351 RESID 11 (A): N 121.900 121.900 117.711 4.189 RESID 11 (A): HA 4.208 4.208 4.453 -0.245 RESID 11 (A): CA 50.700 50.700 53.035 -2.335 RESID 11 (A): CB 16.400 16.400 19.354 -2.954 RESID 11 (A): H 8.001 8.001 7.662 0.339 RESID 12 (S): N 111.600 111.600 115.398 -3.798 RESID 12 (S): HA 4.403 4.403 4.468 -0.065 RESID 12 (S): CA 56.100 56.100 59.846 -3.746 RESID 12 (S): CB 61.400 61.400 62.852 -1.452 RESID 12 (S): H 7.712 7.712 8.069 -0.357 RESID 13 (L): N 123.300 123.300 119.701 3.599 RESID 13 (L): HA 4.488 4.488 4.746 -0.258 RESID 13 (L): CA 52.500 52.500 56.444 -3.944 RESID 13 (L): CB 38.900 38.900 41.220 -2.320 RESID 13 (L): H 7.875 7.875 7.541 0.334 RESID 14 (P): HA 4.462 4.462 4.367 0.095 RESID 14 (P): CA 61.900 61.900 65.690 -3.790 RESID 14 (P): CB 28.500 28.500 31.420 -2.920 RESID 15 (L): N 117.900 117.900 116.635 1.265 RESID 15 (L): HA 4.079 4.079 4.070 0.009 RESID 15 (L): CA 54.800 54.800 57.757 -2.957 RESID 15 (L): CB 39.500 39.500 41.414 -1.914 RESID 15 (L): H 7.910 7.910 7.906 0.004 RESID 16 (L): N 118.300 118.300 119.696 -1.396 RESID 16 (L): HA 4.050 4.050 3.923 0.127 RESID 16 (L): CA 54.600 54.600 58.125 -3.525 RESID 16 (L): CB 38.900 38.900 41.559 -2.659 RESID 16 (L): H 8.114 8.114 7.849 0.265 RESID 17 (N): N 116.100 116.100 117.277 -1.177 RESID 17 (N): HA 4.450 4.450 4.492 -0.042 RESID 17 (N): CA 52.900 52.900 56.145 -3.245 RESID 17 (N): CB 35.800 35.800 38.543 -2.743 RESID 17 (N): H 8.068 8.068 7.790 0.278 RESID 18 (V): N 117.700 117.700 119.662 -1.962 RESID 18 (V): HA 3.920 3.920 3.734 0.186 RESID 18 (V): CA 61.900 61.900 65.495 -3.595 RESID 18 (V): CB 29.500 29.500 32.086 -2.586 RESID 19 (I): N 116.700 116.700 119.729 -3.029 RESID 19 (I): HA 3.990 3.990 3.825 0.165 RESID 19 (I): CA 60.100 60.100 63.098 -2.998 RESID 19 (I): CB 36.000 36.000 38.213 -2.213 N HA C CA CB H RESID 3 (L): -0.487 -0.124 ----- -2.734 -2.167 0.010 RESID 4 (L): -2.034 0.078 ----- -3.876 -1.613 -0.371 RESID 5 (S): 0.972 0.112 ----- -3.923 -2.005 0.212 RESID 6 (Y): -0.258 0.050 ----- -3.520 -2.508 0.432 RESID 7 (G): 2.975 ----- ----- -0.713 ----- 0.146 RESID 8 (A): -0.371 0.045 ----- -2.606 -2.819 0.757 RESID 9 (G): 2.111 ----- ----- -1.778 ----- 0.827 RESID 10 (V): 0.570 0.183 ----- -3.474 -1.351 ----- RESID 11 (A): 4.189 -0.245 ----- -2.335 -2.954 0.339 RESID 12 (S): -3.798 -0.065 ----- -3.746 -1.452 -0.357 RESID 13 (L): 3.599 -0.258 ----- -3.944 -2.320 0.334 RESID 14 (P): ----- 0.095 ----- -3.790 -2.920 ----- RESID 15 (L): 1.265 0.009 ----- -2.957 -1.914 0.004 RESID 16 (L): -1.396 0.127 ----- -3.525 -2.659 0.265 RESID 17 (N): -1.177 -0.042 ----- -3.245 -2.743 0.278 RESID 18 (V): -1.962 0.186 ----- -3.595 -2.586 ----- RESID 19 (I): -3.029 0.165 ----- -2.998 -2.213 ----- DATA CS_STAT_INFO N RMS: 2.202 ppm Count: 17 Average Difference: -0.032 +/- 2.270 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 21 Average Difference: 0.041 +/- 0.161 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: 3.155 ppm Count: 18 Average Difference: 3.032 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 2.338 ppm Count: 15 Average Difference: 2.282 +/- 0.526 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 14 Average Difference: -0.256 +/- 0.366 ppm ############################################################################ For conformer 50: Atom Original Corrected SPARTA Difference RESID 2 (G): N 107.600 107.600 108.570 -0.970 RESID 2 (G): CA 43.600 43.600 45.595 -1.995 RESID 2 (G): H 8.774 8.774 8.029 0.745 RESID 3 (L): N 121.400 121.400 117.235 4.165 RESID 3 (L): HA 4.211 4.211 3.933 0.278 RESID 3 (L): CA 54.200 54.200 56.155 -1.955 RESID 3 (L): CB 39.600 39.600 40.469 -0.869 RESID 3 (L): H 8.093 8.093 7.821 0.272 RESID 4 (L): N 117.300 117.300 120.489 -3.189 RESID 4 (L): HA 4.166 4.166 4.157 0.009 RESID 4 (L): CA 54.000 54.000 57.654 -3.654 RESID 4 (L): CB 39.000 39.000 41.092 -2.092 RESID 4 (L): H 7.923 7.923 8.075 -0.152 RESID 5 (S): N 113.900 113.900 113.468 0.432 RESID 5 (S): HA 4.262 4.262 4.289 -0.027 RESID 5 (S): CA 57.300 57.300 60.537 -3.237 RESID 5 (S): CB 60.700 60.700 62.315 -1.615 RESID 5 (S): H 7.884 7.884 8.074 -0.190 RESID 6 (Y): N 121.300 121.300 125.388 -4.088 RESID 6 (Y): HA 4.393 4.393 4.324 0.069 RESID 6 (Y): CA 57.200 57.200 60.502 -3.302 RESID 6 (Y): CB 36.000 36.000 38.476 -2.476 RESID 6 (Y): H 7.888 7.888 7.968 -0.080 RESID 7 (G): N 107.100 107.100 104.504 2.596 RESID 7 (G): CA 43.600 43.600 45.141 -1.541 RESID 7 (G): H 8.291 8.291 8.634 -0.343 RESID 8 (A): N 122.500 122.500 123.447 -0.947 RESID 8 (A): HA 4.179 4.179 4.307 -0.128 RESID 8 (A): CA 51.200 51.200 53.102 -1.903 RESID 8 (A): CB 16.300 16.300 18.780 -2.480 RESID 8 (A): H 7.976 7.976 7.344 0.632 RESID 9 (G): N 106.300 106.300 105.285 1.015 RESID 9 (G): CA 43.500 43.500 45.369 -1.869 RESID 9 (G): H 8.243 8.243 7.368 0.875 RESID 10 (V): N 118.900 118.900 123.103 -4.203 RESID 10 (V): HA 3.963 3.963 3.559 0.404 RESID 10 (V): CA 61.300 61.300 65.260 -3.960 RESID 10 (V): CB 29.600 29.600 31.789 -2.189 RESID 11 (A): N 121.900 121.900 119.921 1.979 RESID 11 (A): HA 4.208 4.208 4.006 0.202 RESID 11 (A): CA 50.700 50.700 54.199 -3.498 RESID 11 (A): CB 16.400 16.400 17.738 -1.338 RESID 11 (A): H 8.001 8.001 8.297 -0.296 RESID 12 (S): N 111.600 111.600 113.199 -1.599 RESID 12 (S): HA 4.403 4.403 4.295 0.108 RESID 12 (S): CA 56.100 56.100 60.535 -4.435 RESID 12 (S): CB 61.400 61.400 63.353 -1.953 RESID 12 (S): H 7.712 7.712 7.533 0.179 RESID 13 (L): N 123.300 123.300 122.118 1.182 RESID 13 (L): HA 4.488 4.488 4.718 -0.230 RESID 13 (L): CA 52.500 52.500 57.909 -5.409 RESID 13 (L): CB 38.900 38.900 40.425 -1.525 RESID 13 (L): H 7.875 7.875 8.045 -0.170 RESID 14 (P): HA 4.462 4.462 4.177 0.285 RESID 14 (P): CA 61.900 61.900 66.511 -4.611 RESID 14 (P): CB 28.500 28.500 31.189 -2.688 RESID 15 (L): N 117.900 117.900 117.367 0.533 RESID 15 (L): HA 4.079 4.079 4.001 0.078 RESID 15 (L): CA 54.800 54.800 57.712 -2.913 RESID 15 (L): CB 39.500 39.500 41.590 -2.090 RESID 15 (L): H 7.910 7.910 7.320 0.590 RESID 16 (L): N 118.300 118.300 119.137 -0.837 RESID 16 (L): HA 4.050 4.050 3.936 0.114 RESID 16 (L): CA 54.600 54.600 57.638 -3.038 RESID 16 (L): CB 38.900 38.900 40.487 -1.587 RESID 16 (L): H 8.114 8.114 7.762 0.352 RESID 17 (N): N 116.100 116.100 118.875 -2.775 RESID 17 (N): HA 4.450 4.450 4.426 0.024 RESID 17 (N): CA 52.900 52.900 56.561 -3.661 RESID 17 (N): CB 35.800 35.800 38.766 -2.966 RESID 17 (N): H 8.068 8.068 8.338 -0.270 RESID 18 (V): N 117.700 117.700 120.400 -2.700 RESID 18 (V): HA 3.920 3.920 3.776 0.144 RESID 18 (V): CA 61.900 61.900 65.477 -3.577 RESID 18 (V): CB 29.500 29.500 31.809 -2.309 RESID 19 (I): N 116.700 116.700 119.734 -3.034 RESID 19 (I): HA 3.990 3.990 3.910 0.080 RESID 19 (I): CA 60.100 60.100 62.020 -1.920 RESID 19 (I): CB 36.000 36.000 37.093 -1.093 N HA C CA CB H RESID 3 (L): 4.165 0.278 ----- -1.955 -0.869 0.272 RESID 4 (L): -3.189 0.009 ----- -3.654 -2.092 -0.152 RESID 5 (S): 0.432 -0.027 ----- -3.237 -1.615 -0.190 RESID 6 (Y): -4.088 0.069 ----- -3.302 -2.476 -0.080 RESID 7 (G): 2.596 ----- ----- -1.541 ----- -0.343 RESID 8 (A): -0.947 -0.128 ----- -1.903 -2.480 0.632 RESID 9 (G): 1.015 ----- ----- -1.869 ----- 0.875 RESID 10 (V): -4.203 0.404 ----- -3.960 -2.189 ----- RESID 11 (A): 1.979 0.202 ----- -3.498 -1.338 -0.296 RESID 12 (S): -1.599 0.108 ----- -4.435 -1.953 0.179 RESID 13 (L): 1.182 -0.230 ----- -5.409 -1.525 -0.170 RESID 14 (P): ----- 0.285 ----- -4.611 -2.688 ----- RESID 15 (L): 0.533 0.078 ----- -2.913 -2.090 0.590 RESID 16 (L): -0.837 0.114 ----- -3.038 -1.587 0.352 RESID 17 (N): -2.775 0.024 ----- -3.661 -2.966 -0.270 RESID 18 (V): -2.700 0.144 ----- -3.577 -2.309 ----- RESID 19 (I): -3.034 0.080 ----- -1.920 -1.093 ----- DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 17 Average Difference: 0.732 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.165 ppm Count: 21 Average Difference: -0.052 +/- 0.161 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: 3.314 ppm Count: 18 Average Difference: 3.138 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 2.036 ppm Count: 15 Average Difference: 1.951 +/- 0.601 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 14 Average Difference: -0.153 +/- 0.425 ppm