For BMRB entry 19531: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.638 121.638 120.875 0.763 RESID 2 (K): HA 4.158 4.158 4.244 -0.086 RESID 2 (K): C 176.441 176.441 178.610 -2.169 RESID 2 (K): CA 57.601 57.601 58.211 -0.610 RESID 2 (K): CB 32.121 32.121 32.037 0.084 RESID 2 (K): H 8.417 8.417 8.195 0.222 RESID 3 (T): N 114.230 114.230 115.303 -1.073 RESID 3 (T): HA 4.123 4.123 4.145 -0.022 RESID 3 (T): C 174.346 174.346 176.261 -1.915 RESID 3 (T): CA 63.394 63.394 65.710 -2.317 RESID 3 (T): CB 68.478 68.478 68.302 0.176 RESID 3 (T): H 7.990 7.990 8.208 -0.218 RESID 4 (N): N 120.011 120.011 118.246 1.765 RESID 4 (N): HA 4.613 4.613 4.404 0.209 RESID 4 (N): C 176.190 176.190 177.409 -1.219 RESID 4 (N): CA 54.387 54.387 56.175 -1.788 RESID 4 (N): CB 37.862 37.862 37.998 -0.136 RESID 4 (N): H 8.081 8.081 8.445 -0.364 RESID 5 (L): N 121.330 121.330 120.429 0.901 RESID 5 (L): HA 4.066 4.066 3.896 0.170 RESID 5 (L): C 177.336 177.336 179.077 -1.741 RESID 5 (L): CA 57.390 57.390 58.061 -0.671 RESID 5 (L): CB 41.266 41.266 41.663 -0.397 RESID 5 (L): H 8.267 8.267 8.169 0.098 RESID 6 (E): N 116.966 116.966 118.088 -1.122 RESID 6 (E): HA 3.745 3.745 4.082 -0.337 RESID 6 (E): C 176.943 176.943 179.042 -2.099 RESID 6 (E): CA 59.511 59.511 59.281 0.230 RESID 6 (E): CB 27.497 27.497 28.855 -1.358 RESID 6 (E): H 8.243 8.243 8.123 0.120 RESID 7 (I): N 117.410 117.410 119.862 -2.452 RESID 7 (I): HA 3.716 3.716 3.726 -0.010 RESID 7 (I): C 176.932 176.932 178.006 -1.074 RESID 7 (I): CA 64.027 64.027 64.672 -0.645 RESID 7 (I): CB 36.758 36.758 37.478 -0.720 RESID 7 (I): H 7.776 7.776 8.020 -0.244 RESID 8 (I): N 120.195 120.195 121.070 -0.875 RESID 8 (I): HA 3.873 3.873 3.724 0.149 RESID 8 (I): C 177.565 177.565 177.939 -0.374 RESID 8 (I): CA 64.395 64.395 65.940 -1.545 RESID 8 (I): CB 36.982 36.982 38.131 -1.149 RESID 8 (I): H 7.775 7.775 7.745 0.030 RESID 9 (I): N 119.224 119.224 119.611 -0.387 RESID 9 (I): HA 3.769 3.769 3.773 -0.004 RESID 9 (I): C 178.886 178.886 177.952 0.934 RESID 9 (I): CA 64.384 64.384 64.715 -0.331 RESID 9 (I): CB 36.685 36.685 37.856 -1.171 RESID 9 (I): H 8.251 8.251 7.683 0.568 RESID 10 (L): N 123.325 123.325 120.797 2.528 RESID 10 (L): HA 4.067 4.067 4.020 0.047 RESID 10 (L): C 177.675 177.675 178.917 -1.242 RESID 10 (L): CA 58.240 58.240 57.951 0.289 RESID 10 (L): CB 41.314 41.314 41.813 -0.499 RESID 10 (L): H 8.324 8.324 8.451 -0.127 RESID 11 (E): N 117.683 117.683 118.987 -1.304 RESID 11 (E): HA 3.873 3.873 3.995 -0.122 RESID 11 (E): C 177.653 177.653 179.199 -1.546 RESID 11 (E): CA 59.253 59.253 59.907 -0.654 RESID 11 (E): CB 27.731 27.731 29.215 -1.484 RESID 11 (E): H 8.813 8.813 8.584 0.229 RESID 12 (G): N 105.086 105.086 107.054 -1.968 RESID 12 (G): C 174.335 174.335 176.023 -1.688 RESID 12 (G): CA 46.866 46.866 47.066 -0.200 RESID 12 (G): H 8.982 8.982 8.086 0.896 RESID 13 (T): N 117.460 117.460 119.099 -1.639 RESID 13 (T): HA 3.807 3.807 3.808 -0.001 RESID 13 (T): C 174.935 174.935 176.470 -1.535 RESID 13 (T): CA 67.282 67.282 66.239 1.043 RESID 13 (T): CB 68.420 68.420 68.347 0.073 RESID 13 (T): H 8.390 8.390 7.567 0.823 RESID 14 (A): N 123.171 123.171 124.589 -1.418 RESID 14 (A): HA 3.934 3.934 4.024 -0.090 RESID 14 (A): C 178.067 178.067 179.307 -1.240 RESID 14 (A): CA 54.902 54.902 55.159 -0.257 RESID 14 (A): CB 17.380 17.380 18.147 -0.767 RESID 14 (A): H 8.038 8.038 8.052 -0.014 RESID 15 (V): N 116.350 116.350 117.700 -1.350 RESID 15 (V): HA 3.543 3.543 3.612 -0.069 RESID 15 (V): C 176.683 176.683 178.092 -1.409 RESID 15 (V): CA 66.397 66.397 66.207 0.190 RESID 15 (V): CB 30.720 30.720 31.568 -0.848 RESID 15 (V): H 7.806 7.806 7.467 0.339 RESID 16 (I): N 119.033 119.033 121.027 -1.994 RESID 16 (I): HA 3.578 3.578 3.293 0.285 RESID 16 (I): C 176.725 176.725 176.696 0.029 RESID 16 (I): CA 64.497 64.497 64.960 -0.463 RESID 16 (I): CB 36.631 36.631 37.276 -0.645 RESID 16 (I): H 7.888 7.888 8.227 -0.339 RESID 17 (A): N 121.070 121.070 121.764 -0.694 RESID 17 (A): HA 3.755 3.755 3.537 0.218 RESID 17 (A): C 178.412 178.412 179.355 -0.943 RESID 17 (A): CA 55.117 55.117 54.697 0.420 RESID 17 (A): CB 17.292 17.292 17.621 -0.329 RESID 17 (A): H 8.339 8.339 7.794 0.545 RESID 18 (M): N 115.503 115.503 117.567 -2.064 RESID 18 (M): HA 4.197 4.197 3.877 0.320 RESID 18 (M): C 177.183 177.183 178.030 -0.847 RESID 18 (M): CA 58.472 58.472 59.253 -0.781 RESID 18 (M): CB 32.163 32.163 32.558 -0.395 RESID 18 (M): H 8.083 8.083 7.465 0.618 RESID 19 (F): N 118.667 118.667 120.351 -1.684 RESID 19 (F): HA 4.108 4.108 4.061 0.047 RESID 19 (F): C 176.162 176.162 177.963 -1.801 RESID 19 (F): CA 60.891 60.891 62.205 -1.314 RESID 19 (F): CB 38.120 38.120 39.061 -0.941 RESID 19 (F): H 8.360 8.360 7.751 0.609 RESID 20 (F): N 118.069 118.069 116.995 1.074 RESID 20 (F): HA 4.007 4.007 4.207 -0.200 RESID 20 (F): CA 61.188 61.188 60.180 1.008 RESID 20 (F): CB 38.062 38.062 37.594 0.468 RESID 20 (F): H 8.405 8.405 8.665 -0.260 RESID 21 (W): N 119.005 119.005 119.945 -0.940 RESID 21 (W): HA 4.331 4.331 4.479 -0.148 RESID 21 (W): H 8.406 8.406 8.000 0.406 RESID 22 (L): N 118.489 118.489 119.687 -1.198 RESID 22 (L): HA 3.810 3.810 3.991 -0.181 RESID 22 (L): C 177.893 177.893 179.211 -1.318 RESID 22 (L): CA 57.546 57.546 58.246 -0.700 RESID 22 (L): CB 40.825 40.825 41.575 -0.750 RESID 22 (L): H 8.161 8.161 8.505 -0.344 RESID 23 (L): N 118.413 118.413 119.888 -1.475 RESID 23 (L): HA 3.799 3.799 3.890 -0.091 RESID 23 (L): C 177.849 177.849 178.575 -0.726 RESID 23 (L): CA 57.459 57.459 58.166 -0.707 RESID 23 (L): CB 40.810 40.810 41.955 -1.145 RESID 23 (L): H 8.125 8.125 8.160 -0.035 RESID 24 (L): N 118.214 118.214 117.958 0.256 RESID 24 (L): HA 3.762 3.762 4.130 -0.368 RESID 24 (L): C 178.031 178.031 178.871 -0.840 RESID 24 (L): CA 57.671 57.671 58.080 -0.409 RESID 24 (L): CB 40.703 40.703 41.129 -0.426 RESID 24 (L): H 8.136 8.136 7.973 0.163 RESID 25 (V): N 118.045 118.045 120.900 -2.855 RESID 25 (V): HA 3.480 3.480 3.710 -0.230 RESID 25 (V): C 177.205 177.205 177.856 -0.651 RESID 25 (V): CA 66.663 66.663 67.137 -0.474 RESID 25 (V): CB 30.678 30.678 31.737 -1.059 RESID 25 (V): H 8.070 8.070 8.242 -0.172 RESID 26 (I): N 119.465 119.465 120.420 -0.955 RESID 26 (I): HA 3.600 3.600 3.648 -0.048 RESID 26 (I): C 178.973 178.973 178.012 0.961 RESID 26 (I): CA 64.732 64.732 65.283 -0.551 RESID 26 (I): CB 36.875 36.875 37.948 -1.073 RESID 26 (I): H 8.236 8.236 7.475 0.761 RESID 27 (I): N 123.026 123.026 120.617 2.409 RESID 27 (I): HA 3.548 3.548 3.639 -0.091 RESID 27 (I): C 177.205 177.205 177.695 -0.490 RESID 27 (I): CA 65.539 65.539 65.909 -0.370 RESID 27 (I): CB 36.861 36.861 37.877 -1.016 RESID 27 (I): H 8.672 8.672 8.150 0.522 RESID 28 (L): N 120.208 120.208 119.584 0.624 RESID 28 (L): HA 3.967 3.967 3.904 0.063 RESID 28 (L): C 178.275 178.275 179.175 -0.900 RESID 28 (L): CA 57.711 57.711 58.189 -0.478 RESID 28 (L): CB 40.858 40.858 41.388 -0.530 RESID 28 (L): H 8.700 8.700 7.755 0.945 RESID 29 (R): N 117.024 117.024 118.767 -1.743 RESID 29 (R): HA 3.992 3.992 4.119 -0.127 RESID 29 (R): C 177.555 177.555 178.919 -1.364 RESID 29 (R): CA 58.169 58.169 59.692 -1.523 RESID 29 (R): CB 29.514 29.514 30.214 -0.700 RESID 29 (R): H 8.401 8.401 7.877 0.524 RESID 30 (T): N 115.290 115.290 115.539 -0.249 RESID 30 (T): HA 3.989 3.989 4.143 -0.154 RESID 30 (T): C 175.667 175.667 175.865 -0.198 RESID 30 (T): CA 65.901 65.901 66.263 -0.362 RESID 30 (T): CB 68.152 68.152 68.677 -0.525 RESID 30 (T): H 7.920 7.920 8.092 -0.172 RESID 31 (V): N 120.275 120.275 120.887 -0.612 RESID 31 (V): HA 3.796 3.796 3.809 -0.013 RESID 31 (V): C 176.518 176.518 177.048 -0.530 RESID 31 (V): CA 64.691 64.691 65.510 -0.819 RESID 31 (V): CB 31.135 31.135 32.005 -0.870 RESID 31 (V): H 8.296 8.296 8.061 0.235 RESID 32 (K): N 120.070 120.070 119.607 0.463 RESID 32 (K): HA 4.146 4.146 3.995 0.151 RESID 32 (K): C 177.183 177.183 178.982 -1.799 RESID 32 (K): CA 57.363 57.363 59.278 -1.915 RESID 32 (K): CB 31.916 31.916 31.792 0.124 RESID 32 (K): H 8.028 8.028 8.057 -0.029 RESID 33 (R): N 119.397 119.397 118.333 1.064 RESID 33 (R): HA 4.225 4.225 4.368 -0.143 RESID 33 (R): C 176.780 176.780 176.046 0.734 RESID 33 (R): CA 56.612 56.612 55.698 0.914 RESID 33 (R): CB 29.738 29.738 28.825 0.913 RESID 33 (R): H 7.862 7.862 7.786 0.076 RESID 34 (A): N 123.007 123.007 120.703 2.304 RESID 34 (A): HA 4.277 4.277 4.601 -0.324 RESID 34 (A): C 177.085 177.085 177.117 -0.032 RESID 34 (A): CA 52.589 52.589 51.996 0.593 RESID 34 (A): CB 18.354 18.354 20.078 -1.724 RESID 34 (A): H 8.083 8.083 7.922 0.161 RESID 35 (N): N 116.331 116.331 118.701 -2.370 RESID 35 (N): HA 4.735 4.735 4.639 0.096 RESID 35 (N): C 174.979 174.979 176.052 -1.073 RESID 35 (N): CA 52.886 52.886 54.052 -1.166 RESID 35 (N): CB 38.827 38.827 39.018 -0.191 RESID 35 (N): H 8.042 8.042 7.939 0.103 RESID 36 (G): N 108.491 108.491 108.194 0.297 RESID 36 (G): C 173.211 173.211 174.416 -1.205 RESID 36 (G): CA 44.953 44.953 44.724 0.229 RESID 36 (G): H 8.063 8.063 8.086 -0.023 N HA C CA CB H RESID 3 (T): -1.073 -0.022 -1.915 -2.317 0.176 -0.218 RESID 4 (N): 1.765 0.209 -1.219 -1.788 -0.136 -0.364 RESID 5 (L): 0.901 0.170 -1.741 -0.671 -0.397 0.098 RESID 6 (E): -1.122 -0.337 -2.099 0.230 -1.358 0.120 RESID 7 (I): -2.452 -0.010 -1.074 -0.645 -0.720 -0.244 RESID 8 (I): -0.875 0.149 -0.374 -1.545 -1.149 0.030 RESID 9 (I): -0.387 -0.004 0.934 -0.331 -1.171 0.568 RESID 10 (L): 2.528 0.047 -1.242 0.289 -0.499 -0.127 RESID 11 (E): -1.304 -0.122 -1.546 -0.654 -1.484 0.229 RESID 12 (G): -1.968 ----- -1.688 -0.200 ----- 0.896 RESID 13 (T): -1.639 -0.001 -1.535 1.043 0.073 0.823 RESID 14 (A): -1.418 -0.090 -1.240 -0.257 -0.767 -0.014 RESID 15 (V): -1.350 -0.069 -1.409 0.190 -0.848 0.339 RESID 16 (I): -1.994 0.285 0.029 -0.463 -0.645 -0.339 RESID 17 (A): -0.694 0.218 -0.943 0.420 -0.329 0.545 RESID 18 (M): -2.064 0.320 -0.847 -0.781 -0.395 0.618 RESID 19 (F): -1.684 0.047 -1.801 -1.314 -0.941 0.609 RESID 20 (F): 1.074 -0.200 ----- 1.008 0.468 -0.260 RESID 21 (W): -0.940 -0.148 ----- ----- ----- 0.406 RESID 22 (L): -1.198 -0.181 -1.318 -0.700 -0.750 -0.344 RESID 23 (L): -1.475 -0.091 -0.726 -0.707 -1.145 -0.035 RESID 24 (L): 0.256 -0.368 -0.840 -0.409 -0.426 0.163 RESID 25 (V): -2.855 -0.230 -0.651 -0.474 -1.059 -0.172 RESID 26 (I): -0.955 -0.048 0.961 -0.551 -1.073 0.761 RESID 27 (I): 2.409 -0.091 -0.490 -0.370 -1.016 0.522 RESID 28 (L): 0.624 0.063 -0.900 -0.478 -0.530 0.945 RESID 29 (R): -1.743 -0.127 -1.364 -1.523 -0.700 0.524 RESID 30 (T): -0.249 -0.154 -0.198 -0.362 -0.525 -0.172 RESID 31 (V): -0.612 -0.013 -0.530 -0.819 -0.870 0.235 RESID 32 (K): 0.463 0.151 -1.799 -1.915 0.124 -0.029 RESID 33 (R): 1.064 -0.143 0.734 0.914 0.913 0.076 RESID 34 (A): 2.304 -0.324 -0.032 0.593 -1.724 0.161 RESID 35 (N): -2.370 0.096 -1.073 -1.166 -0.191 0.103 RESID 36 (G): 0.297 ----- -1.205 0.229 ----- -0.023 DATA CS_STAT_INFO N RMS: 1.518 ppm Count: 35 Average Difference: 0.514 +/- 1.450 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 37 Average Difference: 0.033 +/- 0.163 ppm DATA CS_STAT_INFO C RMS: 1.242 ppm Count: 33 Average Difference: 0.949 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 34 Average Difference: 0.475 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 0.826 ppm Count: 32 Average Difference: 0.594 +/- 0.583 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 35 Average Difference: -0.190 +/- 0.374 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.638 121.638 121.434 0.204 RESID 2 (K): HA 4.158 4.158 4.317 -0.159 RESID 2 (K): C 176.441 176.441 177.902 -1.461 RESID 2 (K): CA 57.601 57.601 58.802 -1.201 RESID 2 (K): CB 32.121 32.121 32.413 -0.292 RESID 2 (K): H 8.417 8.417 8.203 0.214 RESID 3 (T): N 114.230 114.230 115.041 -0.811 RESID 3 (T): HA 4.123 4.123 4.076 0.047 RESID 3 (T): C 174.346 174.346 176.255 -1.909 RESID 3 (T): CA 63.394 63.394 66.031 -2.637 RESID 3 (T): CB 68.478 68.478 67.908 0.570 RESID 3 (T): H 7.990 7.990 8.470 -0.480 RESID 4 (N): N 120.011 120.011 120.563 -0.552 RESID 4 (N): HA 4.613 4.613 4.327 0.286 RESID 4 (N): C 176.190 176.190 177.137 -0.947 RESID 4 (N): CA 54.387 54.387 56.051 -1.664 RESID 4 (N): CB 37.862 37.862 37.293 0.569 RESID 4 (N): H 8.081 8.081 7.571 0.510 RESID 5 (L): N 121.330 121.330 120.861 0.469 RESID 5 (L): HA 4.066 4.066 3.901 0.165 RESID 5 (L): C 177.336 177.336 179.217 -1.881 RESID 5 (L): CA 57.390 57.390 58.111 -0.721 RESID 5 (L): CB 41.266 41.266 41.525 -0.259 RESID 5 (L): H 8.267 8.267 8.428 -0.161 RESID 6 (E): N 116.966 116.966 118.137 -1.171 RESID 6 (E): HA 3.745 3.745 4.108 -0.363 RESID 6 (E): C 176.943 176.943 179.044 -2.101 RESID 6 (E): CA 59.511 59.511 59.173 0.338 RESID 6 (E): CB 27.497 27.497 28.822 -1.325 RESID 6 (E): H 8.243 8.243 8.173 0.070 RESID 7 (I): N 117.410 117.410 120.001 -2.591 RESID 7 (I): HA 3.716 3.716 3.724 -0.008 RESID 7 (I): C 176.932 176.932 178.033 -1.101 RESID 7 (I): CA 64.027 64.027 64.750 -0.723 RESID 7 (I): CB 36.758 36.758 37.511 -0.753 RESID 7 (I): H 7.776 7.776 8.027 -0.251 RESID 8 (I): N 120.195 120.195 121.020 -0.825 RESID 8 (I): HA 3.873 3.873 3.721 0.152 RESID 8 (I): C 177.565 177.565 177.867 -0.302 RESID 8 (I): CA 64.395 64.395 65.951 -1.556 RESID 8 (I): CB 36.982 36.982 38.137 -1.155 RESID 8 (I): H 7.775 7.775 7.765 0.010 RESID 9 (I): N 119.224 119.224 119.657 -0.433 RESID 9 (I): HA 3.769 3.769 3.714 0.055 RESID 9 (I): C 178.886 178.886 177.614 1.272 RESID 9 (I): CA 64.384 64.384 65.005 -0.621 RESID 9 (I): CB 36.685 36.685 37.950 -1.265 RESID 9 (I): H 8.251 8.251 7.676 0.575 RESID 10 (L): N 123.325 123.325 119.652 3.673 RESID 10 (L): HA 4.067 4.067 4.016 0.051 RESID 10 (L): C 177.675 177.675 179.338 -1.663 RESID 10 (L): CA 58.240 58.240 58.014 0.226 RESID 10 (L): CB 41.314 41.314 41.641 -0.327 RESID 10 (L): H 8.324 8.324 8.446 -0.122 RESID 11 (E): N 117.683 117.683 119.485 -1.802 RESID 11 (E): HA 3.873 3.873 4.013 -0.140 RESID 11 (E): C 177.653 177.653 179.167 -1.514 RESID 11 (E): CA 59.253 59.253 59.984 -0.731 RESID 11 (E): CB 27.731 27.731 29.261 -1.530 RESID 11 (E): H 8.813 8.813 8.586 0.227 RESID 12 (G): N 105.086 105.086 107.070 -1.984 RESID 12 (G): C 174.335 174.335 176.245 -1.910 RESID 12 (G): CA 46.866 46.866 47.178 -0.312 RESID 12 (G): H 8.982 8.982 8.110 0.872 RESID 13 (T): N 117.460 117.460 119.456 -1.996 RESID 13 (T): HA 3.807 3.807 3.897 -0.090 RESID 13 (T): C 174.935 174.935 176.523 -1.588 RESID 13 (T): CA 67.282 67.282 66.461 0.821 RESID 13 (T): CB 68.420 68.420 68.277 0.143 RESID 13 (T): H 8.390 8.390 7.734 0.656 RESID 14 (A): N 123.171 123.171 123.901 -0.730 RESID 14 (A): HA 3.934 3.934 4.092 -0.158 RESID 14 (A): C 178.067 178.067 179.530 -1.463 RESID 14 (A): CA 54.902 54.902 55.307 -0.405 RESID 14 (A): CB 17.380 17.380 18.093 -0.713 RESID 14 (A): H 8.038 8.038 8.260 -0.222 RESID 15 (V): N 116.350 116.350 117.981 -1.631 RESID 15 (V): HA 3.543 3.543 3.654 -0.111 RESID 15 (V): C 176.683 176.683 178.107 -1.424 RESID 15 (V): CA 66.397 66.397 65.606 0.791 RESID 15 (V): CB 30.720 30.720 30.955 -0.235 RESID 15 (V): H 7.806 7.806 7.634 0.172 RESID 16 (I): N 119.033 119.033 121.694 -2.661 RESID 16 (I): HA 3.578 3.578 3.665 -0.087 RESID 16 (I): C 176.725 176.725 177.679 -0.954 RESID 16 (I): CA 64.497 64.497 65.931 -1.434 RESID 16 (I): CB 36.631 36.631 37.596 -0.965 RESID 16 (I): H 7.888 7.888 8.340 -0.452 RESID 17 (A): N 121.070 121.070 122.216 -1.146 RESID 17 (A): HA 3.755 3.755 4.029 -0.274 RESID 17 (A): C 178.412 178.412 179.980 -1.568 RESID 17 (A): CA 55.117 55.117 55.377 -0.259 RESID 17 (A): CB 17.292 17.292 18.128 -0.836 RESID 17 (A): H 8.339 8.339 8.401 -0.062 RESID 18 (M): N 115.503 115.503 118.272 -2.769 RESID 18 (M): HA 4.197 4.197 4.139 0.058 RESID 18 (M): C 177.183 177.183 178.787 -1.604 RESID 18 (M): CA 58.472 58.472 59.798 -1.326 RESID 18 (M): CB 32.163 32.163 32.814 -0.651 RESID 18 (M): H 8.083 8.083 7.862 0.221 RESID 19 (F): N 118.667 118.667 118.215 0.452 RESID 19 (F): HA 4.108 4.108 4.337 -0.229 RESID 19 (F): C 176.162 176.162 178.179 -2.017 RESID 19 (F): CA 60.891 60.891 59.742 1.149 RESID 19 (F): CB 38.120 38.120 38.253 -0.133 RESID 19 (F): H 8.360 8.360 8.273 0.087 RESID 20 (F): N 118.069 118.069 121.538 -3.469 RESID 20 (F): HA 4.007 4.007 4.256 -0.249 RESID 20 (F): CA 61.188 61.188 61.704 -0.516 RESID 20 (F): CB 38.062 38.062 39.418 -1.356 RESID 20 (F): H 8.405 8.405 8.880 -0.475 RESID 21 (W): N 119.005 119.005 121.057 -2.052 RESID 21 (W): HA 4.331 4.331 4.465 -0.134 RESID 21 (W): H 8.406 8.406 8.782 -0.376 RESID 22 (L): N 118.489 118.489 120.455 -1.966 RESID 22 (L): HA 3.810 3.810 4.007 -0.197 RESID 22 (L): C 177.893 177.893 179.118 -1.225 RESID 22 (L): CA 57.546 57.546 58.140 -0.594 RESID 22 (L): CB 40.825 40.825 41.683 -0.858 RESID 22 (L): H 8.161 8.161 8.206 -0.045 RESID 23 (L): N 118.413 118.413 119.335 -0.922 RESID 23 (L): HA 3.799 3.799 3.857 -0.058 RESID 23 (L): C 177.849 177.849 179.170 -1.321 RESID 23 (L): CA 57.459 57.459 58.039 -0.580 RESID 23 (L): CB 40.810 40.810 41.568 -0.757 RESID 23 (L): H 8.125 8.125 8.160 -0.035 RESID 24 (L): N 118.214 118.214 119.838 -1.624 RESID 24 (L): HA 3.762 3.762 3.960 -0.198 RESID 24 (L): C 178.031 178.031 178.733 -0.702 RESID 24 (L): CA 57.671 57.671 58.144 -0.473 RESID 24 (L): CB 40.703 40.703 41.743 -1.040 RESID 24 (L): H 8.136 8.136 8.105 0.031 RESID 25 (V): N 118.045 118.045 119.469 -1.424 RESID 25 (V): HA 3.480 3.480 3.363 0.117 RESID 25 (V): C 177.205 177.205 177.911 -0.706 RESID 25 (V): CA 66.663 66.663 66.965 -0.302 RESID 25 (V): CB 30.678 30.678 31.545 -0.867 RESID 25 (V): H 8.070 8.070 7.812 0.258 RESID 26 (I): N 119.465 119.465 120.718 -1.253 RESID 26 (I): HA 3.600 3.600 3.635 -0.035 RESID 26 (I): C 178.973 178.973 178.028 0.945 RESID 26 (I): CA 64.732 64.732 65.684 -0.952 RESID 26 (I): CB 36.875 36.875 37.946 -1.071 RESID 26 (I): H 8.236 8.236 7.727 0.509 RESID 27 (I): N 123.026 123.026 120.378 2.648 RESID 27 (I): HA 3.548 3.548 3.642 -0.094 RESID 27 (I): C 177.205 177.205 178.050 -0.845 RESID 27 (I): CA 65.539 65.539 65.643 -0.104 RESID 27 (I): CB 36.861 36.861 37.833 -0.972 RESID 27 (I): H 8.672 8.672 8.330 0.342 RESID 28 (L): N 120.208 120.208 120.508 -0.300 RESID 28 (L): HA 3.967 3.967 3.875 0.092 RESID 28 (L): C 178.275 178.275 178.961 -0.686 RESID 28 (L): CA 57.711 57.711 58.309 -0.598 RESID 28 (L): CB 40.858 40.858 41.436 -0.578 RESID 28 (L): H 8.700 8.700 8.402 0.298 RESID 29 (R): N 117.024 117.024 119.048 -2.024 RESID 29 (R): HA 3.992 3.992 3.986 0.006 RESID 29 (R): C 177.555 177.555 178.752 -1.197 RESID 29 (R): CA 58.169 58.169 60.114 -1.945 RESID 29 (R): CB 29.514 29.514 30.186 -0.671 RESID 29 (R): H 8.401 8.401 8.355 0.046 RESID 30 (T): N 115.290 115.290 115.655 -0.365 RESID 30 (T): HA 3.989 3.989 4.022 -0.033 RESID 30 (T): C 175.667 175.667 176.475 -0.808 RESID 30 (T): CA 65.901 65.901 66.721 -0.820 RESID 30 (T): CB 68.152 68.152 68.759 -0.607 RESID 30 (T): H 7.920 7.920 8.103 -0.183 RESID 31 (V): N 120.275 120.275 120.529 -0.254 RESID 31 (V): HA 3.796 3.796 3.669 0.127 RESID 31 (V): C 176.518 176.518 176.838 -0.320 RESID 31 (V): CA 64.691 64.691 65.750 -1.059 RESID 31 (V): CB 31.135 31.135 31.875 -0.740 RESID 31 (V): H 8.296 8.296 7.831 0.465 RESID 32 (K): N 120.070 120.070 120.277 -0.207 RESID 32 (K): HA 4.146 4.146 3.954 0.192 RESID 32 (K): C 177.183 177.183 178.972 -1.789 RESID 32 (K): CA 57.363 57.363 59.268 -1.905 RESID 32 (K): CB 31.916 31.916 32.215 -0.299 RESID 32 (K): H 8.028 8.028 8.169 -0.141 RESID 33 (R): N 119.397 119.397 116.589 2.808 RESID 33 (R): HA 4.225 4.225 4.338 -0.113 RESID 33 (R): C 176.780 176.780 175.932 0.848 RESID 33 (R): CA 56.612 56.612 55.665 0.947 RESID 33 (R): CB 29.738 29.738 28.813 0.925 RESID 33 (R): H 7.862 7.862 7.680 0.182 RESID 34 (A): N 123.007 123.007 120.127 2.880 RESID 34 (A): HA 4.277 4.277 4.551 -0.274 RESID 34 (A): C 177.085 177.085 176.926 0.159 RESID 34 (A): CA 52.589 52.589 51.960 0.629 RESID 34 (A): CB 18.354 18.354 20.789 -2.435 RESID 34 (A): H 8.083 8.083 8.113 -0.030 RESID 35 (N): N 116.331 116.331 118.853 -2.522 RESID 35 (N): HA 4.735 4.735 4.698 0.037 RESID 35 (N): C 174.979 174.979 176.273 -1.294 RESID 35 (N): CA 52.886 52.886 53.019 -0.133 RESID 35 (N): CB 38.827 38.827 40.494 -1.667 RESID 35 (N): H 8.042 8.042 7.774 0.268 RESID 36 (G): N 108.491 108.491 109.703 -1.212 RESID 36 (G): C 173.211 173.211 174.410 -1.199 RESID 36 (G): CA 44.953 44.953 44.559 0.394 RESID 36 (G): H 8.063 8.063 8.588 -0.525 N HA C CA CB H RESID 3 (T): -0.811 0.047 -1.909 -2.637 0.570 -0.480 RESID 4 (N): -0.552 0.286 -0.947 -1.664 0.569 0.510 RESID 5 (L): 0.469 0.165 -1.881 -0.721 -0.259 -0.161 RESID 6 (E): -1.171 -0.363 -2.101 0.338 -1.325 0.070 RESID 7 (I): -2.591 -0.008 -1.101 -0.723 -0.753 -0.251 RESID 8 (I): -0.825 0.152 -0.302 -1.556 -1.155 0.010 RESID 9 (I): -0.433 0.055 1.272 -0.621 -1.265 0.575 RESID 10 (L): 3.673 0.051 -1.663 0.226 -0.327 -0.122 RESID 11 (E): -1.802 -0.140 -1.514 -0.731 -1.530 0.227 RESID 12 (G): -1.984 ----- -1.910 -0.312 ----- 0.872 RESID 13 (T): -1.996 -0.090 -1.588 0.821 0.143 0.656 RESID 14 (A): -0.730 -0.158 -1.463 -0.405 -0.713 -0.222 RESID 15 (V): -1.631 -0.111 -1.424 0.791 -0.235 0.172 RESID 16 (I): -2.661 -0.087 -0.954 -1.434 -0.965 -0.452 RESID 17 (A): -1.146 -0.274 -1.568 -0.259 -0.836 -0.062 RESID 18 (M): -2.769 0.058 -1.604 -1.326 -0.651 0.221 RESID 19 (F): 0.452 -0.229 -2.017 1.149 -0.133 0.087 RESID 20 (F): -3.469 -0.249 ----- -0.516 -1.356 -0.475 RESID 21 (W): -2.052 -0.134 ----- ----- ----- -0.376 RESID 22 (L): -1.966 -0.197 -1.225 -0.594 -0.858 -0.045 RESID 23 (L): -0.922 -0.058 -1.321 -0.580 -0.757 -0.035 RESID 24 (L): -1.624 -0.198 -0.702 -0.473 -1.040 0.031 RESID 25 (V): -1.424 0.117 -0.706 -0.302 -0.867 0.258 RESID 26 (I): -1.253 -0.035 0.945 -0.952 -1.071 0.509 RESID 27 (I): 2.648 -0.094 -0.845 -0.104 -0.972 0.342 RESID 28 (L): -0.300 0.092 -0.686 -0.598 -0.578 0.298 RESID 29 (R): -2.024 0.006 -1.197 -1.945 -0.671 0.046 RESID 30 (T): -0.365 -0.033 -0.808 -0.820 -0.607 -0.183 RESID 31 (V): -0.254 0.127 -0.320 -1.059 -0.740 0.465 RESID 32 (K): -0.207 0.192 -1.789 -1.905 -0.299 -0.141 RESID 33 (R): 2.808 -0.113 0.848 0.947 0.925 0.182 RESID 34 (A): 2.880 -0.274 0.159 0.629 -2.435 -0.030 RESID 35 (N): -2.522 0.037 -1.294 -0.133 -1.667 0.268 RESID 36 (G): -1.212 ----- -1.199 0.394 ----- -0.525 DATA CS_STAT_INFO N RMS: 1.828 ppm Count: 35 Average Difference: 0.787 +/- 1.674 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 37 Average Difference: 0.032 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 33 Average Difference: 1.039 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 34 Average Difference: 0.538 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 32 Average Difference: 0.692 +/- 0.678 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 35 Average Difference: -0.070 +/- 0.341 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.638 121.638 120.822 0.816 RESID 2 (K): HA 4.158 4.158 4.243 -0.085 RESID 2 (K): C 176.441 176.441 178.555 -2.114 RESID 2 (K): CA 57.601 57.601 58.189 -0.588 RESID 2 (K): CB 32.121 32.121 32.054 0.067 RESID 2 (K): H 8.417 8.417 8.211 0.206 RESID 3 (T): N 114.230 114.230 115.294 -1.064 RESID 3 (T): HA 4.123 4.123 4.098 0.025 RESID 3 (T): C 174.346 174.346 176.178 -1.832 RESID 3 (T): CA 63.394 63.394 65.759 -2.365 RESID 3 (T): CB 68.478 68.478 68.312 0.166 RESID 3 (T): H 7.990 7.990 8.225 -0.235 RESID 4 (N): N 120.011 120.011 118.431 1.580 RESID 4 (N): HA 4.613 4.613 4.417 0.196 RESID 4 (N): C 176.190 176.190 177.406 -1.216 RESID 4 (N): CA 54.387 54.387 56.160 -1.773 RESID 4 (N): CB 37.862 37.862 37.946 -0.084 RESID 4 (N): H 8.081 8.081 8.480 -0.399 RESID 5 (L): N 121.330 121.330 120.469 0.861 RESID 5 (L): HA 4.066 4.066 3.900 0.166 RESID 5 (L): C 177.336 177.336 179.089 -1.753 RESID 5 (L): CA 57.390 57.390 58.117 -0.727 RESID 5 (L): CB 41.266 41.266 41.687 -0.421 RESID 5 (L): H 8.267 8.267 8.126 0.141 RESID 6 (E): N 116.966 116.966 118.133 -1.167 RESID 6 (E): HA 3.745 3.745 4.106 -0.361 RESID 6 (E): C 176.943 176.943 179.060 -2.117 RESID 6 (E): CA 59.511 59.511 59.174 0.337 RESID 6 (E): CB 27.497 27.497 28.837 -1.340 RESID 6 (E): H 8.243 8.243 8.176 0.067 RESID 7 (I): N 117.410 117.410 120.015 -2.605 RESID 7 (I): HA 3.716 3.716 3.724 -0.008 RESID 7 (I): C 176.932 176.932 178.038 -1.106 RESID 7 (I): CA 64.027 64.027 64.756 -0.729 RESID 7 (I): CB 36.758 36.758 37.511 -0.753 RESID 7 (I): H 7.776 7.776 8.022 -0.246 RESID 8 (I): N 120.195 120.195 121.006 -0.811 RESID 8 (I): HA 3.873 3.873 3.724 0.149 RESID 8 (I): C 177.565 177.565 177.854 -0.289 RESID 8 (I): CA 64.395 64.395 65.987 -1.592 RESID 8 (I): CB 36.982 36.982 38.160 -1.179 RESID 8 (I): H 7.775 7.775 7.778 -0.003 RESID 9 (I): N 119.224 119.224 119.569 -0.345 RESID 9 (I): HA 3.769 3.769 3.764 0.005 RESID 9 (I): C 178.886 178.886 178.031 0.855 RESID 9 (I): CA 64.384 64.384 64.921 -0.536 RESID 9 (I): CB 36.685 36.685 37.734 -1.049 RESID 9 (I): H 8.251 8.251 7.747 0.504 RESID 10 (L): N 123.325 123.325 120.474 2.851 RESID 10 (L): HA 4.067 4.067 4.064 0.003 RESID 10 (L): C 177.675 177.675 179.055 -1.380 RESID 10 (L): CA 58.240 58.240 57.867 0.373 RESID 10 (L): CB 41.314 41.314 41.738 -0.424 RESID 10 (L): H 8.324 8.324 8.495 -0.171 RESID 11 (E): N 117.683 117.683 119.536 -1.853 RESID 11 (E): HA 3.873 3.873 3.946 -0.073 RESID 11 (E): C 177.653 177.653 179.253 -1.600 RESID 11 (E): CA 59.253 59.253 59.812 -0.559 RESID 11 (E): CB 27.731 27.731 29.212 -1.481 RESID 11 (E): H 8.813 8.813 8.665 0.148 RESID 12 (G): N 105.086 105.086 106.872 -1.786 RESID 12 (G): C 174.335 174.335 175.997 -1.662 RESID 12 (G): CA 46.866 46.866 47.029 -0.163 RESID 12 (G): H 8.982 8.982 8.108 0.874 RESID 13 (T): N 117.460 117.460 119.633 -2.173 RESID 13 (T): HA 3.807 3.807 3.780 0.027 RESID 13 (T): C 174.935 174.935 176.405 -1.470 RESID 13 (T): CA 67.282 67.282 67.046 0.236 RESID 13 (T): CB 68.420 68.420 68.688 -0.268 RESID 13 (T): H 8.390 8.390 7.719 0.671 RESID 14 (A): N 123.171 123.171 124.555 -1.384 RESID 14 (A): HA 3.934 3.934 4.151 -0.217 RESID 14 (A): C 178.067 178.067 179.342 -1.275 RESID 14 (A): CA 54.902 54.902 55.340 -0.438 RESID 14 (A): CB 17.380 17.380 18.231 -0.851 RESID 14 (A): H 8.038 8.038 8.226 -0.188 RESID 15 (V): N 116.350 116.350 117.863 -1.513 RESID 15 (V): HA 3.543 3.543 3.878 -0.335 RESID 15 (V): C 176.683 176.683 178.528 -1.845 RESID 15 (V): CA 66.397 66.397 65.396 1.001 RESID 15 (V): CB 30.720 30.720 30.601 0.119 RESID 15 (V): H 7.806 7.806 7.672 0.134 RESID 16 (I): N 119.033 119.033 121.756 -2.723 RESID 16 (I): HA 3.578 3.578 3.638 -0.060 RESID 16 (I): C 176.725 176.725 177.291 -0.566 RESID 16 (I): CA 64.497 64.497 65.532 -1.035 RESID 16 (I): CB 36.631 36.631 37.437 -0.806 RESID 16 (I): H 7.888 7.888 8.373 -0.485 RESID 17 (A): N 121.070 121.070 121.692 -0.622 RESID 17 (A): HA 3.755 3.755 3.720 0.035 RESID 17 (A): C 178.412 178.412 179.830 -1.418 RESID 17 (A): CA 55.117 55.117 54.997 0.120 RESID 17 (A): CB 17.292 17.292 18.122 -0.830 RESID 17 (A): H 8.339 8.339 8.060 0.279 RESID 18 (M): N 115.503 115.503 118.532 -3.029 RESID 18 (M): HA 4.197 4.197 4.222 -0.025 RESID 18 (M): C 177.183 177.183 178.304 -1.121 RESID 18 (M): CA 58.472 58.472 59.609 -1.137 RESID 18 (M): CB 32.163 32.163 32.685 -0.522 RESID 18 (M): H 8.083 8.083 7.777 0.306 RESID 19 (F): N 118.667 118.667 120.191 -1.524 RESID 19 (F): HA 4.108 4.108 4.149 -0.041 RESID 19 (F): C 176.162 176.162 177.881 -1.719 RESID 19 (F): CA 60.891 60.891 62.211 -1.320 RESID 19 (F): CB 38.120 38.120 39.264 -1.144 RESID 19 (F): H 8.360 8.360 8.002 0.358 RESID 20 (F): N 118.069 118.069 118.293 -0.224 RESID 20 (F): HA 4.007 4.007 4.225 -0.218 RESID 20 (F): CA 61.188 61.188 61.012 0.176 RESID 20 (F): CB 38.062 38.062 38.182 -0.120 RESID 20 (F): H 8.405 8.405 8.503 -0.098 RESID 21 (W): N 119.005 119.005 120.375 -1.370 RESID 21 (W): HA 4.331 4.331 4.410 -0.079 RESID 21 (W): H 8.406 8.406 8.200 0.206 RESID 22 (L): N 118.489 118.489 118.637 -0.148 RESID 22 (L): HA 3.810 3.810 4.000 -0.190 RESID 22 (L): C 177.893 177.893 179.136 -1.243 RESID 22 (L): CA 57.546 57.546 57.705 -0.159 RESID 22 (L): CB 40.825 40.825 41.544 -0.719 RESID 22 (L): H 8.161 8.161 8.528 -0.367 RESID 23 (L): N 118.413 118.413 120.645 -2.232 RESID 23 (L): HA 3.799 3.799 3.887 -0.088 RESID 23 (L): C 177.849 177.849 178.889 -1.040 RESID 23 (L): CA 57.459 57.459 58.094 -0.635 RESID 23 (L): CB 40.810 40.810 41.793 -0.983 RESID 23 (L): H 8.125 8.125 8.111 0.014 RESID 24 (L): N 118.214 118.214 118.005 0.209 RESID 24 (L): HA 3.762 3.762 3.990 -0.228 RESID 24 (L): C 178.031 178.031 178.631 -0.600 RESID 24 (L): CA 57.671 57.671 58.447 -0.776 RESID 24 (L): CB 40.703 40.703 40.877 -0.174 RESID 24 (L): H 8.136 8.136 8.065 0.071 RESID 25 (V): N 118.045 118.045 119.841 -1.796 RESID 25 (V): HA 3.480 3.480 3.634 -0.154 RESID 25 (V): C 177.205 177.205 178.255 -1.050 RESID 25 (V): CA 66.663 66.663 66.692 -0.029 RESID 25 (V): CB 30.678 30.678 31.689 -1.011 RESID 25 (V): H 8.070 8.070 7.749 0.321 RESID 26 (I): N 119.465 119.465 120.090 -0.625 RESID 26 (I): HA 3.600 3.600 3.705 -0.105 RESID 26 (I): C 178.973 178.973 177.951 1.022 RESID 26 (I): CA 64.732 64.732 65.091 -0.359 RESID 26 (I): CB 36.875 36.875 37.864 -0.988 RESID 26 (I): H 8.236 8.236 7.599 0.637 RESID 27 (I): N 123.026 123.026 121.413 1.613 RESID 27 (I): HA 3.548 3.548 3.644 -0.096 RESID 27 (I): C 177.205 177.205 177.786 -0.581 RESID 27 (I): CA 65.539 65.539 65.955 -0.416 RESID 27 (I): CB 36.861 36.861 37.919 -1.058 RESID 27 (I): H 8.672 8.672 8.253 0.419 RESID 28 (L): N 120.208 120.208 119.259 0.949 RESID 28 (L): HA 3.967 3.967 3.965 0.002 RESID 28 (L): C 178.275 178.275 178.912 -0.637 RESID 28 (L): CA 57.711 57.711 58.045 -0.335 RESID 28 (L): CB 40.858 40.858 41.386 -0.528 RESID 28 (L): H 8.700 8.700 8.385 0.315 RESID 29 (R): N 117.024 117.024 119.493 -2.469 RESID 29 (R): HA 3.992 3.992 4.062 -0.070 RESID 29 (R): C 177.555 177.555 178.660 -1.105 RESID 29 (R): CA 58.169 58.169 59.682 -1.513 RESID 29 (R): CB 29.514 29.514 30.235 -0.721 RESID 29 (R): H 8.401 8.401 8.269 0.132 RESID 30 (T): N 115.290 115.290 115.590 -0.300 RESID 30 (T): HA 3.989 3.989 4.080 -0.091 RESID 30 (T): C 175.667 175.667 176.156 -0.489 RESID 30 (T): CA 65.901 65.901 66.250 -0.349 RESID 30 (T): CB 68.152 68.152 68.905 -0.753 RESID 30 (T): H 7.920 7.920 8.207 -0.287 RESID 31 (V): N 120.275 120.275 121.183 -0.908 RESID 31 (V): HA 3.796 3.796 3.723 0.073 RESID 31 (V): C 176.518 176.518 177.301 -0.783 RESID 31 (V): CA 64.691 64.691 66.306 -1.615 RESID 31 (V): CB 31.135 31.135 31.785 -0.650 RESID 31 (V): H 8.296 8.296 8.066 0.230 RESID 32 (K): N 120.070 120.070 119.867 0.203 RESID 32 (K): HA 4.146 4.146 3.982 0.164 RESID 32 (K): C 177.183 177.183 179.018 -1.835 RESID 32 (K): CA 57.363 57.363 59.267 -1.904 RESID 32 (K): CB 31.916 31.916 32.276 -0.360 RESID 32 (K): H 8.028 8.028 8.010 0.018 RESID 33 (R): N 119.397 119.397 116.614 2.783 RESID 33 (R): HA 4.225 4.225 4.353 -0.128 RESID 33 (R): C 176.780 176.780 175.839 0.941 RESID 33 (R): CA 56.612 56.612 55.713 0.899 RESID 33 (R): CB 29.738 29.738 28.982 0.756 RESID 33 (R): H 7.862 7.862 7.665 0.197 RESID 34 (A): N 123.007 123.007 121.062 1.945 RESID 34 (A): HA 4.277 4.277 4.508 -0.231 RESID 34 (A): C 177.085 177.085 176.565 0.520 RESID 34 (A): CA 52.589 52.589 51.702 0.887 RESID 34 (A): CB 18.354 18.354 20.841 -2.487 RESID 34 (A): H 8.083 8.083 8.014 0.069 RESID 35 (N): N 116.331 116.331 118.958 -2.627 RESID 35 (N): HA 4.735 4.735 4.721 0.014 RESID 35 (N): C 174.979 174.979 175.381 -0.402 RESID 35 (N): CA 52.886 52.886 53.465 -0.579 RESID 35 (N): CB 38.827 38.827 38.939 -0.112 RESID 35 (N): H 8.042 8.042 7.672 0.370 RESID 36 (G): N 108.491 108.491 111.165 -2.674 RESID 36 (G): C 173.211 173.211 173.903 -0.692 RESID 36 (G): CA 44.953 44.953 45.224 -0.271 RESID 36 (G): H 8.063 8.063 8.318 -0.255 N HA C CA CB H RESID 3 (T): -1.064 0.025 -1.832 -2.365 0.166 -0.235 RESID 4 (N): 1.580 0.196 -1.216 -1.773 -0.084 -0.399 RESID 5 (L): 0.861 0.166 -1.753 -0.727 -0.421 0.141 RESID 6 (E): -1.167 -0.361 -2.117 0.337 -1.340 0.067 RESID 7 (I): -2.605 -0.008 -1.106 -0.729 -0.753 -0.246 RESID 8 (I): -0.811 0.149 -0.289 -1.592 -1.179 -0.003 RESID 9 (I): -0.345 0.005 0.855 -0.536 -1.049 0.504 RESID 10 (L): 2.851 0.003 -1.380 0.373 -0.424 -0.171 RESID 11 (E): -1.853 -0.073 -1.600 -0.559 -1.481 0.148 RESID 12 (G): -1.786 ----- -1.662 -0.163 ----- 0.874 RESID 13 (T): -2.173 0.027 -1.470 0.236 -0.268 0.671 RESID 14 (A): -1.384 -0.217 -1.275 -0.438 -0.851 -0.188 RESID 15 (V): -1.513 -0.335 -1.845 1.001 0.119 0.134 RESID 16 (I): -2.723 -0.060 -0.566 -1.035 -0.806 -0.485 RESID 17 (A): -0.622 0.035 -1.418 0.120 -0.830 0.279 RESID 18 (M): -3.029 -0.025 -1.121 -1.137 -0.522 0.306 RESID 19 (F): -1.524 -0.041 -1.719 -1.320 -1.144 0.358 RESID 20 (F): -0.224 -0.218 ----- 0.176 -0.120 -0.098 RESID 21 (W): -1.370 -0.079 ----- ----- ----- 0.206 RESID 22 (L): -0.148 -0.190 -1.243 -0.159 -0.719 -0.367 RESID 23 (L): -2.232 -0.088 -1.040 -0.635 -0.983 0.014 RESID 24 (L): 0.209 -0.228 -0.600 -0.776 -0.174 0.071 RESID 25 (V): -1.796 -0.154 -1.050 -0.029 -1.011 0.321 RESID 26 (I): -0.625 -0.105 1.022 -0.359 -0.988 0.637 RESID 27 (I): 1.613 -0.096 -0.581 -0.416 -1.058 0.419 RESID 28 (L): 0.949 0.002 -0.637 -0.335 -0.528 0.315 RESID 29 (R): -2.469 -0.070 -1.105 -1.513 -0.721 0.132 RESID 30 (T): -0.300 -0.091 -0.489 -0.349 -0.753 -0.287 RESID 31 (V): -0.908 0.073 -0.783 -1.615 -0.650 0.230 RESID 32 (K): 0.203 0.164 -1.835 -1.904 -0.360 0.018 RESID 33 (R): 2.783 -0.128 0.941 0.899 0.756 0.197 RESID 34 (A): 1.945 -0.231 0.520 0.887 -2.487 0.069 RESID 35 (N): -2.627 0.014 -0.402 -0.579 -0.112 0.370 RESID 36 (G): -2.674 ----- -0.692 -0.271 ----- -0.255 DATA CS_STAT_INFO N RMS: 1.721 ppm Count: 35 Average Difference: 0.690 +/- 1.599 ppm DATA CS_STAT_INFO HA RMS: 0.141 ppm Count: 37 Average Difference: 0.057 +/- 0.131 ppm DATA CS_STAT_INFO C RMS: 1.267 ppm Count: 33 Average Difference: 0.958 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.956 ppm Count: 34 Average Difference: 0.526 +/- 0.810 ppm DATA CS_STAT_INFO CB RMS: 0.875 ppm Count: 32 Average Difference: 0.647 +/- 0.598 ppm DATA CS_STAT_INFO HN RMS: 0.330 ppm Count: 35 Average Difference: -0.113 +/- 0.315 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.638 121.638 121.013 0.625 RESID 2 (K): HA 4.158 4.158 4.203 -0.045 RESID 2 (K): C 176.441 176.441 178.275 -1.834 RESID 2 (K): CA 57.601 57.601 58.274 -0.673 RESID 2 (K): CB 32.121 32.121 32.470 -0.349 RESID 2 (K): H 8.417 8.417 8.090 0.327 RESID 3 (T): N 114.230 114.230 115.404 -1.174 RESID 3 (T): HA 4.123 4.123 4.147 -0.024 RESID 3 (T): C 174.346 174.346 176.212 -1.866 RESID 3 (T): CA 63.394 63.394 65.354 -1.960 RESID 3 (T): CB 68.478 68.478 68.288 0.190 RESID 3 (T): H 7.990 7.990 8.234 -0.244 RESID 4 (N): N 120.011 120.011 118.294 1.717 RESID 4 (N): HA 4.613 4.613 4.394 0.219 RESID 4 (N): C 176.190 176.190 177.376 -1.186 RESID 4 (N): CA 54.387 54.387 56.138 -1.751 RESID 4 (N): CB 37.862 37.862 38.019 -0.157 RESID 4 (N): H 8.081 8.081 8.375 -0.294 RESID 5 (L): N 121.330 121.330 120.384 0.946 RESID 5 (L): HA 4.066 4.066 3.888 0.178 RESID 5 (L): C 177.336 177.336 179.071 -1.735 RESID 5 (L): CA 57.390 57.390 58.082 -0.692 RESID 5 (L): CB 41.266 41.266 41.647 -0.381 RESID 5 (L): H 8.267 8.267 8.321 -0.054 RESID 6 (E): N 116.966 116.966 118.063 -1.097 RESID 6 (E): HA 3.745 3.745 4.073 -0.328 RESID 6 (E): C 176.943 176.943 179.035 -2.092 RESID 6 (E): CA 59.511 59.511 59.294 0.217 RESID 6 (E): CB 27.497 27.497 28.849 -1.352 RESID 6 (E): H 8.243 8.243 8.119 0.124 RESID 7 (I): N 117.410 117.410 119.811 -2.401 RESID 7 (I): HA 3.716 3.716 3.729 -0.013 RESID 7 (I): C 176.932 176.932 178.021 -1.089 RESID 7 (I): CA 64.027 64.027 64.653 -0.626 RESID 7 (I): CB 36.758 36.758 37.468 -0.709 RESID 7 (I): H 7.776 7.776 8.009 -0.233 RESID 8 (I): N 120.195 120.195 121.077 -0.882 RESID 8 (I): HA 3.873 3.873 3.721 0.152 RESID 8 (I): C 177.565 177.565 177.961 -0.396 RESID 8 (I): CA 64.395 64.395 65.867 -1.472 RESID 8 (I): CB 36.982 36.982 38.105 -1.123 RESID 8 (I): H 7.775 7.775 7.735 0.040 RESID 9 (I): N 119.224 119.224 119.481 -0.257 RESID 9 (I): HA 3.769 3.769 3.773 -0.004 RESID 9 (I): C 178.886 178.886 177.951 0.935 RESID 9 (I): CA 64.384 64.384 64.712 -0.328 RESID 9 (I): CB 36.685 36.685 37.770 -1.085 RESID 9 (I): H 8.251 8.251 7.679 0.572 RESID 10 (L): N 123.325 123.325 120.912 2.413 RESID 10 (L): HA 4.067 4.067 4.013 0.054 RESID 10 (L): C 177.675 177.675 178.903 -1.228 RESID 10 (L): CA 58.240 58.240 57.983 0.257 RESID 10 (L): CB 41.314 41.314 41.807 -0.493 RESID 10 (L): H 8.324 8.324 8.441 -0.117 RESID 11 (E): N 117.683 117.683 118.786 -1.103 RESID 11 (E): HA 3.873 3.873 3.995 -0.122 RESID 11 (E): C 177.653 177.653 179.225 -1.572 RESID 11 (E): CA 59.253 59.253 59.844 -0.592 RESID 11 (E): CB 27.731 27.731 29.179 -1.448 RESID 11 (E): H 8.813 8.813 8.575 0.238 RESID 12 (G): N 105.086 105.086 107.144 -2.058 RESID 12 (G): C 174.335 174.335 175.845 -1.510 RESID 12 (G): CA 46.866 46.866 46.963 -0.097 RESID 12 (G): H 8.982 8.982 8.069 0.913 RESID 13 (T): N 117.460 117.460 119.290 -1.830 RESID 13 (T): HA 3.807 3.807 3.726 0.081 RESID 13 (T): C 174.935 174.935 176.413 -1.478 RESID 13 (T): CA 67.282 67.282 66.538 0.744 RESID 13 (T): CB 68.420 68.420 68.551 -0.131 RESID 13 (T): H 8.390 8.390 7.560 0.830 RESID 14 (A): N 123.171 123.171 124.888 -1.717 RESID 14 (A): HA 3.934 3.934 4.051 -0.117 RESID 14 (A): C 178.067 178.067 179.395 -1.328 RESID 14 (A): CA 54.902 54.902 55.282 -0.380 RESID 14 (A): CB 17.380 17.380 18.165 -0.785 RESID 14 (A): H 8.038 8.038 8.176 -0.138 RESID 15 (V): N 116.350 116.350 117.327 -0.977 RESID 15 (V): HA 3.543 3.543 3.794 -0.251 RESID 15 (V): C 176.683 176.683 178.219 -1.536 RESID 15 (V): CA 66.397 66.397 65.852 0.545 RESID 15 (V): CB 30.720 30.720 31.056 -0.336 RESID 15 (V): H 7.806 7.806 7.558 0.248 RESID 16 (I): N 119.033 119.033 121.647 -2.614 RESID 16 (I): HA 3.578 3.578 3.480 0.098 RESID 16 (I): C 176.725 176.725 176.987 -0.262 RESID 16 (I): CA 64.497 64.497 65.073 -0.576 RESID 16 (I): CB 36.631 36.631 37.245 -0.614 RESID 16 (I): H 7.888 7.888 8.371 -0.483 RESID 17 (A): N 121.070 121.070 121.822 -0.752 RESID 17 (A): HA 3.755 3.755 3.491 0.264 RESID 17 (A): C 178.412 178.412 179.554 -1.142 RESID 17 (A): CA 55.117 55.117 54.773 0.345 RESID 17 (A): CB 17.292 17.292 17.575 -0.283 RESID 17 (A): H 8.339 8.339 7.822 0.517 RESID 18 (M): N 115.503 115.503 117.905 -2.402 RESID 18 (M): HA 4.197 4.197 3.997 0.200 RESID 18 (M): C 177.183 177.183 178.415 -1.232 RESID 18 (M): CA 58.472 58.472 59.560 -1.088 RESID 18 (M): CB 32.163 32.163 32.721 -0.558 RESID 18 (M): H 8.083 8.083 7.646 0.437 RESID 19 (F): N 118.667 118.667 118.922 -0.255 RESID 19 (F): HA 4.108 4.108 4.258 -0.150 RESID 19 (F): C 176.162 176.162 178.254 -2.092 RESID 19 (F): CA 60.891 60.891 61.981 -1.090 RESID 19 (F): CB 38.120 38.120 38.934 -0.814 RESID 19 (F): H 8.360 8.360 8.000 0.360 RESID 20 (F): N 118.069 118.069 119.684 -1.615 RESID 20 (F): HA 4.007 4.007 4.361 -0.354 RESID 20 (F): CA 61.188 61.188 60.695 0.493 RESID 20 (F): CB 38.062 38.062 38.314 -0.252 RESID 20 (F): H 8.405 8.405 8.814 -0.409 RESID 21 (W): N 119.005 119.005 119.794 -0.789 RESID 21 (W): HA 4.331 4.331 4.299 0.032 RESID 21 (W): H 8.406 8.406 8.607 -0.201 RESID 22 (L): N 118.489 118.489 120.791 -2.302 RESID 22 (L): HA 3.810 3.810 3.969 -0.159 RESID 22 (L): C 177.893 177.893 178.563 -0.670 RESID 22 (L): CA 57.546 57.546 58.551 -1.005 RESID 22 (L): CB 40.825 40.825 41.629 -0.804 RESID 22 (L): H 8.161 8.161 8.406 -0.245 RESID 23 (L): N 118.413 118.413 118.999 -0.586 RESID 23 (L): HA 3.799 3.799 3.904 -0.105 RESID 23 (L): C 177.849 177.849 179.251 -1.402 RESID 23 (L): CA 57.459 57.459 58.073 -0.614 RESID 23 (L): CB 40.810 40.810 41.565 -0.755 RESID 23 (L): H 8.125 8.125 7.968 0.157 RESID 24 (L): N 118.214 118.214 120.002 -1.788 RESID 24 (L): HA 3.762 3.762 4.027 -0.265 RESID 24 (L): C 178.031 178.031 178.750 -0.719 RESID 24 (L): CA 57.671 57.671 58.009 -0.338 RESID 24 (L): CB 40.703 40.703 41.408 -0.705 RESID 24 (L): H 8.136 8.136 7.863 0.273 RESID 25 (V): N 118.045 118.045 119.860 -1.815 RESID 25 (V): HA 3.480 3.480 3.569 -0.089 RESID 25 (V): C 177.205 177.205 178.290 -1.085 RESID 25 (V): CA 66.663 66.663 67.255 -0.592 RESID 25 (V): CB 30.678 30.678 31.219 -0.541 RESID 25 (V): H 8.070 8.070 7.827 0.243 RESID 26 (I): N 119.465 119.465 120.536 -1.071 RESID 26 (I): HA 3.600 3.600 3.640 -0.040 RESID 26 (I): C 178.973 178.973 178.223 0.750 RESID 26 (I): CA 64.732 64.732 65.854 -1.122 RESID 26 (I): CB 36.875 36.875 37.829 -0.954 RESID 26 (I): H 8.236 8.236 7.696 0.540 RESID 27 (I): N 123.026 123.026 120.233 2.793 RESID 27 (I): HA 3.548 3.548 3.634 -0.086 RESID 27 (I): C 177.205 177.205 178.093 -0.888 RESID 27 (I): CA 65.539 65.539 65.537 0.002 RESID 27 (I): CB 36.861 36.861 37.675 -0.814 RESID 27 (I): H 8.672 8.672 7.903 0.769 RESID 28 (L): N 120.208 120.208 120.654 -0.446 RESID 28 (L): HA 3.967 3.967 3.854 0.113 RESID 28 (L): C 178.275 178.275 178.975 -0.700 RESID 28 (L): CA 57.711 57.711 58.453 -0.742 RESID 28 (L): CB 40.858 40.858 41.417 -0.559 RESID 28 (L): H 8.700 8.700 8.302 0.398 RESID 29 (R): N 117.024 117.024 118.832 -1.808 RESID 29 (R): HA 3.992 3.992 3.988 0.004 RESID 29 (R): C 177.555 177.555 178.976 -1.421 RESID 29 (R): CA 58.169 58.169 59.820 -1.651 RESID 29 (R): CB 29.514 29.514 30.118 -0.604 RESID 29 (R): H 8.401 8.401 8.377 0.024 RESID 30 (T): N 115.290 115.290 114.882 0.408 RESID 30 (T): HA 3.989 3.989 4.071 -0.082 RESID 30 (T): C 175.667 175.667 176.127 -0.460 RESID 30 (T): CA 65.901 65.901 65.937 -0.036 RESID 30 (T): CB 68.152 68.152 68.708 -0.556 RESID 30 (T): H 7.920 7.920 8.214 -0.294 RESID 31 (V): N 120.275 120.275 121.034 -0.759 RESID 31 (V): HA 3.796 3.796 3.796 -0.000 RESID 31 (V): C 176.518 176.518 177.366 -0.848 RESID 31 (V): CA 64.691 64.691 65.703 -1.012 RESID 31 (V): CB 31.135 31.135 31.724 -0.590 RESID 31 (V): H 8.296 8.296 7.972 0.324 RESID 32 (K): N 120.070 120.070 119.861 0.209 RESID 32 (K): HA 4.146 4.146 3.962 0.184 RESID 32 (K): C 177.183 177.183 178.961 -1.778 RESID 32 (K): CA 57.363 57.363 59.367 -2.004 RESID 32 (K): CB 31.916 31.916 32.271 -0.355 RESID 32 (K): H 8.028 8.028 8.216 -0.188 RESID 33 (R): N 119.397 119.397 116.232 3.165 RESID 33 (R): HA 4.225 4.225 4.373 -0.148 RESID 33 (R): C 176.780 176.780 175.723 1.057 RESID 33 (R): CA 56.612 56.612 55.499 1.113 RESID 33 (R): CB 29.738 29.738 28.753 0.985 RESID 33 (R): H 7.862 7.862 7.713 0.149 RESID 34 (A): N 123.007 123.007 121.648 1.359 RESID 34 (A): HA 4.277 4.277 4.480 -0.203 RESID 34 (A): C 177.085 177.085 176.695 0.390 RESID 34 (A): CA 52.589 52.589 52.040 0.549 RESID 34 (A): CB 18.354 18.354 21.189 -2.835 RESID 34 (A): H 8.083 8.083 8.164 -0.081 RESID 35 (N): N 116.331 116.331 117.654 -1.323 RESID 35 (N): HA 4.735 4.735 4.887 -0.152 RESID 35 (N): C 174.979 174.979 175.632 -0.653 RESID 35 (N): CA 52.886 52.886 53.334 -0.448 RESID 35 (N): CB 38.827 38.827 39.889 -1.062 RESID 35 (N): H 8.042 8.042 7.799 0.243 RESID 36 (G): N 108.491 108.491 111.237 -2.746 RESID 36 (G): C 173.211 173.211 173.844 -0.633 RESID 36 (G): CA 44.953 44.953 45.156 -0.203 RESID 36 (G): H 8.063 8.063 8.696 -0.633 N HA C CA CB H RESID 3 (T): -1.174 -0.024 -1.866 -1.960 0.190 -0.244 RESID 4 (N): 1.717 0.219 -1.186 -1.751 -0.157 -0.294 RESID 5 (L): 0.946 0.178 -1.735 -0.692 -0.381 -0.054 RESID 6 (E): -1.097 -0.328 -2.092 0.217 -1.352 0.124 RESID 7 (I): -2.401 -0.013 -1.089 -0.626 -0.709 -0.233 RESID 8 (I): -0.882 0.152 -0.396 -1.472 -1.123 0.040 RESID 9 (I): -0.257 -0.004 0.935 -0.328 -1.085 0.572 RESID 10 (L): 2.413 0.054 -1.228 0.257 -0.493 -0.117 RESID 11 (E): -1.103 -0.122 -1.572 -0.592 -1.448 0.238 RESID 12 (G): -2.058 ----- -1.510 -0.097 ----- 0.913 RESID 13 (T): -1.830 0.081 -1.478 0.744 -0.131 0.830 RESID 14 (A): -1.717 -0.117 -1.328 -0.380 -0.785 -0.138 RESID 15 (V): -0.977 -0.251 -1.536 0.545 -0.336 0.248 RESID 16 (I): -2.614 0.098 -0.262 -0.576 -0.614 -0.483 RESID 17 (A): -0.752 0.264 -1.142 0.345 -0.283 0.517 RESID 18 (M): -2.402 0.200 -1.232 -1.088 -0.558 0.437 RESID 19 (F): -0.255 -0.150 -2.092 -1.090 -0.814 0.360 RESID 20 (F): -1.615 -0.354 ----- 0.493 -0.252 -0.409 RESID 21 (W): -0.789 0.032 ----- ----- ----- -0.201 RESID 22 (L): -2.302 -0.159 -0.670 -1.005 -0.804 -0.245 RESID 23 (L): -0.586 -0.105 -1.402 -0.614 -0.755 0.157 RESID 24 (L): -1.788 -0.265 -0.719 -0.338 -0.705 0.273 RESID 25 (V): -1.815 -0.089 -1.085 -0.592 -0.541 0.243 RESID 26 (I): -1.071 -0.040 0.750 -1.122 -0.954 0.540 RESID 27 (I): 2.793 -0.086 -0.888 0.002 -0.814 0.769 RESID 28 (L): -0.446 0.113 -0.700 -0.742 -0.559 0.398 RESID 29 (R): -1.808 0.004 -1.421 -1.651 -0.604 0.024 RESID 30 (T): 0.408 -0.082 -0.460 -0.036 -0.556 -0.294 RESID 31 (V): -0.759 -0.000 -0.848 -1.012 -0.590 0.324 RESID 32 (K): 0.209 0.184 -1.778 -2.004 -0.355 -0.188 RESID 33 (R): 3.165 -0.148 1.057 1.113 0.985 0.149 RESID 34 (A): 1.359 -0.203 0.390 0.549 -2.835 -0.081 RESID 35 (N): -1.323 -0.152 -0.653 -0.448 -1.062 0.243 RESID 36 (G): -2.746 ----- -0.633 -0.203 ----- -0.633 DATA CS_STAT_INFO N RMS: 1.647 ppm Count: 35 Average Difference: 0.655 +/- 1.533 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 37 Average Difference: 0.022 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 1.253 ppm Count: 33 Average Difference: 0.961 +/- 0.818 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 34 Average Difference: 0.495 +/- 0.777 ppm DATA CS_STAT_INFO CB RMS: 0.881 ppm Count: 32 Average Difference: 0.651 +/- 0.604 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 35 Average Difference: -0.118 +/- 0.378 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.638 121.638 120.520 1.118 RESID 2 (K): HA 4.158 4.158 4.299 -0.141 RESID 2 (K): C 176.441 176.441 178.391 -1.950 RESID 2 (K): CA 57.601 57.601 57.912 -0.311 RESID 2 (K): CB 32.121 32.121 32.609 -0.488 RESID 2 (K): H 8.417 8.417 8.264 0.153 RESID 3 (T): N 114.230 114.230 115.585 -1.355 RESID 3 (T): HA 4.123 4.123 4.053 0.070 RESID 3 (T): C 174.346 174.346 176.081 -1.735 RESID 3 (T): CA 63.394 63.394 66.359 -2.965 RESID 3 (T): CB 68.478 68.478 68.435 0.043 RESID 3 (T): H 7.990 7.990 8.393 -0.403 RESID 4 (N): N 120.011 120.011 120.032 -0.021 RESID 4 (N): HA 4.613 4.613 4.388 0.225 RESID 4 (N): C 176.190 176.190 177.279 -1.089 RESID 4 (N): CA 54.387 54.387 55.849 -1.462 RESID 4 (N): CB 37.862 37.862 37.420 0.442 RESID 4 (N): H 8.081 8.081 8.376 -0.295 RESID 5 (L): N 121.330 121.330 120.471 0.859 RESID 5 (L): HA 4.066 4.066 3.856 0.210 RESID 5 (L): C 177.336 177.336 179.267 -1.931 RESID 5 (L): CA 57.390 57.390 58.088 -0.698 RESID 5 (L): CB 41.266 41.266 41.602 -0.336 RESID 5 (L): H 8.267 8.267 8.377 -0.110 RESID 6 (E): N 116.966 116.966 118.111 -1.145 RESID 6 (E): HA 3.745 3.745 4.086 -0.341 RESID 6 (E): C 176.943 176.943 179.058 -2.115 RESID 6 (E): CA 59.511 59.511 59.233 0.278 RESID 6 (E): CB 27.497 27.497 28.823 -1.326 RESID 6 (E): H 8.243 8.243 8.150 0.093 RESID 7 (I): N 117.410 117.410 119.882 -2.472 RESID 7 (I): HA 3.716 3.716 3.731 -0.015 RESID 7 (I): C 176.932 176.932 178.019 -1.087 RESID 7 (I): CA 64.027 64.027 64.688 -0.660 RESID 7 (I): CB 36.758 36.758 37.490 -0.732 RESID 7 (I): H 7.776 7.776 7.999 -0.223 RESID 8 (I): N 120.195 120.195 121.085 -0.890 RESID 8 (I): HA 3.873 3.873 3.733 0.140 RESID 8 (I): C 177.565 177.565 177.927 -0.362 RESID 8 (I): CA 64.395 64.395 65.864 -1.469 RESID 8 (I): CB 36.982 36.982 38.096 -1.114 RESID 8 (I): H 7.775 7.775 7.751 0.024 RESID 9 (I): N 119.224 119.224 119.572 -0.348 RESID 9 (I): HA 3.769 3.769 3.786 -0.017 RESID 9 (I): C 178.886 178.886 177.973 0.913 RESID 9 (I): CA 64.384 64.384 64.917 -0.533 RESID 9 (I): CB 36.685 36.685 37.802 -1.117 RESID 9 (I): H 8.251 8.251 7.692 0.559 RESID 10 (L): N 123.325 123.325 120.711 2.614 RESID 10 (L): HA 4.067 4.067 4.031 0.036 RESID 10 (L): C 177.675 177.675 179.001 -1.326 RESID 10 (L): CA 58.240 58.240 57.953 0.287 RESID 10 (L): CB 41.314 41.314 41.752 -0.438 RESID 10 (L): H 8.324 8.324 8.479 -0.155 RESID 11 (E): N 117.683 117.683 119.058 -1.375 RESID 11 (E): HA 3.873 3.873 4.016 -0.143 RESID 11 (E): C 177.653 177.653 179.208 -1.555 RESID 11 (E): CA 59.253 59.253 59.941 -0.688 RESID 11 (E): CB 27.731 27.731 29.235 -1.504 RESID 11 (E): H 8.813 8.813 8.589 0.224 RESID 12 (G): N 105.086 105.086 107.081 -1.995 RESID 12 (G): C 174.335 174.335 176.115 -1.780 RESID 12 (G): CA 46.866 46.866 47.149 -0.283 RESID 12 (G): H 8.982 8.982 8.111 0.871 RESID 13 (T): N 117.460 117.460 119.206 -1.746 RESID 13 (T): HA 3.807 3.807 3.830 -0.023 RESID 13 (T): C 174.935 174.935 176.521 -1.586 RESID 13 (T): CA 67.282 67.282 66.337 0.945 RESID 13 (T): CB 68.420 68.420 68.347 0.073 RESID 13 (T): H 8.390 8.390 7.602 0.788 RESID 14 (A): N 123.171 123.171 124.683 -1.512 RESID 14 (A): HA 3.934 3.934 4.110 -0.176 RESID 14 (A): C 178.067 178.067 179.507 -1.440 RESID 14 (A): CA 54.902 54.902 55.299 -0.397 RESID 14 (A): CB 17.380 17.380 18.151 -0.771 RESID 14 (A): H 8.038 8.038 8.203 -0.165 RESID 15 (V): N 116.350 116.350 117.530 -1.180 RESID 15 (V): HA 3.543 3.543 3.810 -0.267 RESID 15 (V): C 176.683 176.683 178.285 -1.602 RESID 15 (V): CA 66.397 66.397 65.951 0.446 RESID 15 (V): CB 30.720 30.720 31.087 -0.367 RESID 15 (V): H 7.806 7.806 7.621 0.185 RESID 16 (I): N 119.033 119.033 121.662 -2.629 RESID 16 (I): HA 3.578 3.578 3.639 -0.061 RESID 16 (I): C 176.725 176.725 177.229 -0.504 RESID 16 (I): CA 64.497 64.497 65.424 -0.927 RESID 16 (I): CB 36.631 36.631 37.362 -0.731 RESID 16 (I): H 7.888 7.888 8.425 -0.537 RESID 17 (A): N 121.070 121.070 121.973 -0.903 RESID 17 (A): HA 3.755 3.755 3.661 0.094 RESID 17 (A): C 178.412 178.412 179.822 -1.410 RESID 17 (A): CA 55.117 55.117 55.078 0.039 RESID 17 (A): CB 17.292 17.292 18.007 -0.715 RESID 17 (A): H 8.339 8.339 8.026 0.313 RESID 18 (M): N 115.503 115.503 118.193 -2.690 RESID 18 (M): HA 4.197 4.197 4.103 0.094 RESID 18 (M): C 177.183 177.183 178.478 -1.295 RESID 18 (M): CA 58.472 58.472 59.588 -1.116 RESID 18 (M): CB 32.163 32.163 32.664 -0.501 RESID 18 (M): H 8.083 8.083 7.795 0.288 RESID 19 (F): N 118.667 118.667 119.712 -1.045 RESID 19 (F): HA 4.108 4.108 4.175 -0.067 RESID 19 (F): C 176.162 176.162 177.896 -1.734 RESID 19 (F): CA 60.891 60.891 62.421 -1.530 RESID 19 (F): CB 38.120 38.120 39.162 -1.042 RESID 19 (F): H 8.360 8.360 8.022 0.338 RESID 20 (F): N 118.069 118.069 118.570 -0.501 RESID 20 (F): HA 4.007 4.007 4.249 -0.242 RESID 20 (F): CA 61.188 61.188 60.648 0.540 RESID 20 (F): CB 38.062 38.062 38.421 -0.359 RESID 20 (F): H 8.405 8.405 8.769 -0.364 RESID 21 (W): N 119.005 119.005 120.471 -1.466 RESID 21 (W): HA 4.331 4.331 4.468 -0.137 RESID 21 (W): H 8.406 8.406 8.871 -0.465 RESID 22 (L): N 118.489 118.489 122.571 -4.082 RESID 22 (L): HA 3.810 3.810 4.090 -0.280 RESID 22 (L): C 177.893 177.893 178.974 -1.081 RESID 22 (L): CA 57.546 57.546 57.745 -0.199 RESID 22 (L): CB 40.825 40.825 40.979 -0.154 RESID 22 (L): H 8.161 8.161 8.379 -0.218 RESID 23 (L): N 118.413 118.413 118.913 -0.500 RESID 23 (L): HA 3.799 3.799 3.944 -0.145 RESID 23 (L): C 177.849 177.849 178.567 -0.718 RESID 23 (L): CA 57.459 57.459 58.206 -0.747 RESID 23 (L): CB 40.810 40.810 40.960 -0.150 RESID 23 (L): H 8.125 8.125 8.253 -0.128 RESID 24 (L): N 118.214 118.214 120.178 -1.964 RESID 24 (L): HA 3.762 3.762 3.779 -0.017 RESID 24 (L): C 178.031 178.031 179.007 -0.976 RESID 24 (L): CA 57.671 57.671 58.146 -0.475 RESID 24 (L): CB 40.703 40.703 41.492 -0.789 RESID 24 (L): H 8.136 8.136 7.683 0.453 RESID 25 (V): N 118.045 118.045 118.308 -0.263 RESID 25 (V): HA 3.480 3.480 3.438 0.042 RESID 25 (V): C 177.205 177.205 177.953 -0.748 RESID 25 (V): CA 66.663 66.663 66.343 0.321 RESID 25 (V): CB 30.678 30.678 31.471 -0.793 RESID 25 (V): H 8.070 8.070 7.417 0.653 RESID 26 (I): N 119.465 119.465 121.165 -1.700 RESID 26 (I): HA 3.600 3.600 3.606 -0.006 RESID 26 (I): C 178.973 178.973 177.867 1.106 RESID 26 (I): CA 64.732 64.732 65.766 -1.034 RESID 26 (I): CB 36.875 36.875 37.952 -1.077 RESID 26 (I): H 8.236 8.236 7.544 0.692 RESID 27 (I): N 123.026 123.026 120.141 2.885 RESID 27 (I): HA 3.548 3.548 3.608 -0.060 RESID 27 (I): C 177.205 177.205 178.103 -0.898 RESID 27 (I): CA 65.539 65.539 65.557 -0.018 RESID 27 (I): CB 36.861 36.861 37.712 -0.851 RESID 27 (I): H 8.672 8.672 8.217 0.455 RESID 28 (L): N 120.208 120.208 120.308 -0.100 RESID 28 (L): HA 3.967 3.967 3.847 0.120 RESID 28 (L): C 178.275 178.275 178.966 -0.691 RESID 28 (L): CA 57.711 57.711 58.317 -0.606 RESID 28 (L): CB 40.858 40.858 41.322 -0.464 RESID 28 (L): H 8.700 8.700 8.125 0.575 RESID 29 (R): N 117.024 117.024 119.036 -2.012 RESID 29 (R): HA 3.992 3.992 3.969 0.023 RESID 29 (R): C 177.555 177.555 178.837 -1.282 RESID 29 (R): CA 58.169 58.169 59.894 -1.725 RESID 29 (R): CB 29.514 29.514 30.084 -0.570 RESID 29 (R): H 8.401 8.401 8.311 0.090 RESID 30 (T): N 115.290 115.290 114.827 0.463 RESID 30 (T): HA 3.989 3.989 4.059 -0.070 RESID 30 (T): C 175.667 175.667 176.350 -0.683 RESID 30 (T): CA 65.901 65.901 66.172 -0.271 RESID 30 (T): CB 68.152 68.152 68.547 -0.395 RESID 30 (T): H 7.920 7.920 8.122 -0.202 RESID 31 (V): N 120.275 120.275 119.791 0.484 RESID 31 (V): HA 3.796 3.796 3.696 0.100 RESID 31 (V): C 176.518 176.518 177.152 -0.634 RESID 31 (V): CA 64.691 64.691 65.718 -1.027 RESID 31 (V): CB 31.135 31.135 31.847 -0.712 RESID 31 (V): H 8.296 8.296 7.714 0.582 RESID 32 (K): N 120.070 120.070 120.330 -0.260 RESID 32 (K): HA 4.146 4.146 3.963 0.183 RESID 32 (K): C 177.183 177.183 178.849 -1.666 RESID 32 (K): CA 57.363 57.363 59.254 -1.891 RESID 32 (K): CB 31.916 31.916 32.311 -0.395 RESID 32 (K): H 8.028 8.028 8.042 -0.014 RESID 33 (R): N 119.397 119.397 116.754 2.643 RESID 33 (R): HA 4.225 4.225 4.335 -0.110 RESID 33 (R): C 176.780 176.780 175.718 1.062 RESID 33 (R): CA 56.612 56.612 56.210 0.402 RESID 33 (R): CB 29.738 29.738 29.723 0.015 RESID 33 (R): H 7.862 7.862 7.604 0.258 RESID 34 (A): N 123.007 123.007 120.180 2.827 RESID 34 (A): HA 4.277 4.277 4.567 -0.290 RESID 34 (A): C 177.085 177.085 176.815 0.270 RESID 34 (A): CA 52.589 52.589 52.047 0.542 RESID 34 (A): CB 18.354 18.354 20.290 -1.936 RESID 34 (A): H 8.083 8.083 8.153 -0.070 RESID 35 (N): N 116.331 116.331 117.930 -1.599 RESID 35 (N): HA 4.735 4.735 4.997 -0.262 RESID 35 (N): C 174.979 174.979 174.818 0.161 RESID 35 (N): CA 52.886 52.886 52.578 0.308 RESID 35 (N): CB 38.827 38.827 40.960 -2.133 RESID 35 (N): H 8.042 8.042 7.804 0.238 RESID 36 (G): N 108.491 108.491 107.118 1.373 RESID 36 (G): C 173.211 173.211 173.722 -0.511 RESID 36 (G): CA 44.953 44.953 44.768 0.185 RESID 36 (G): H 8.063 8.063 8.254 -0.191 N HA C CA CB H RESID 3 (T): -1.355 0.070 -1.735 -2.965 0.043 -0.403 RESID 4 (N): -0.021 0.225 -1.089 -1.462 0.442 -0.295 RESID 5 (L): 0.859 0.210 -1.931 -0.698 -0.336 -0.110 RESID 6 (E): -1.145 -0.341 -2.115 0.278 -1.326 0.093 RESID 7 (I): -2.472 -0.015 -1.087 -0.660 -0.732 -0.223 RESID 8 (I): -0.890 0.140 -0.362 -1.469 -1.114 0.024 RESID 9 (I): -0.348 -0.017 0.913 -0.533 -1.117 0.559 RESID 10 (L): 2.614 0.036 -1.326 0.287 -0.438 -0.155 RESID 11 (E): -1.375 -0.143 -1.555 -0.688 -1.504 0.224 RESID 12 (G): -1.995 ----- -1.780 -0.283 ----- 0.871 RESID 13 (T): -1.746 -0.023 -1.586 0.945 0.073 0.788 RESID 14 (A): -1.512 -0.176 -1.440 -0.397 -0.771 -0.165 RESID 15 (V): -1.180 -0.267 -1.602 0.446 -0.367 0.185 RESID 16 (I): -2.629 -0.061 -0.504 -0.927 -0.731 -0.537 RESID 17 (A): -0.903 0.094 -1.410 0.039 -0.715 0.313 RESID 18 (M): -2.690 0.094 -1.295 -1.116 -0.501 0.288 RESID 19 (F): -1.045 -0.067 -1.734 -1.530 -1.042 0.338 RESID 20 (F): -0.501 -0.242 ----- 0.540 -0.359 -0.364 RESID 21 (W): -1.466 -0.137 ----- ----- ----- -0.465 RESID 22 (L): -4.082 -0.280 -1.081 -0.199 -0.154 -0.218 RESID 23 (L): -0.500 -0.145 -0.718 -0.747 -0.150 -0.128 RESID 24 (L): -1.964 -0.017 -0.976 -0.475 -0.789 0.453 RESID 25 (V): -0.263 0.042 -0.748 0.321 -0.793 0.653 RESID 26 (I): -1.700 -0.006 1.106 -1.034 -1.077 0.692 RESID 27 (I): 2.885 -0.060 -0.898 -0.018 -0.851 0.455 RESID 28 (L): -0.100 0.120 -0.691 -0.606 -0.464 0.575 RESID 29 (R): -2.012 0.023 -1.282 -1.725 -0.570 0.090 RESID 30 (T): 0.463 -0.070 -0.683 -0.271 -0.395 -0.202 RESID 31 (V): 0.484 0.100 -0.634 -1.027 -0.712 0.582 RESID 32 (K): -0.260 0.183 -1.666 -1.891 -0.395 -0.014 RESID 33 (R): 2.643 -0.110 1.062 0.402 0.015 0.258 RESID 34 (A): 2.827 -0.290 0.270 0.542 -1.936 -0.070 RESID 35 (N): -1.599 -0.262 0.161 0.308 -2.133 0.238 RESID 36 (G): 1.373 ----- -0.511 0.185 ----- -0.191 DATA CS_STAT_INFO N RMS: 1.741 ppm Count: 35 Average Difference: 0.585 +/- 1.664 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 37 Average Difference: 0.038 +/- 0.149 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 33 Average Difference: 0.936 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 34 Average Difference: 0.492 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 32 Average Difference: 0.668 +/- 0.556 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 35 Average Difference: -0.123 +/- 0.377 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.638 121.638 120.248 1.390 RESID 2 (K): HA 4.158 4.158 4.307 -0.149 RESID 2 (K): C 176.441 176.441 178.329 -1.888 RESID 2 (K): CA 57.601 57.601 57.590 0.011 RESID 2 (K): CB 32.121 32.121 32.288 -0.167 RESID 2 (K): H 8.417 8.417 8.311 0.106 RESID 3 (T): N 114.230 114.230 115.434 -1.204 RESID 3 (T): HA 4.123 4.123 4.077 0.046 RESID 3 (T): C 174.346 174.346 176.203 -1.857 RESID 3 (T): CA 63.394 63.394 65.663 -2.269 RESID 3 (T): CB 68.478 68.478 68.769 -0.291 RESID 3 (T): H 7.990 7.990 8.164 -0.174 RESID 4 (N): N 120.011 120.011 119.171 0.840 RESID 4 (N): HA 4.613 4.613 4.425 0.188 RESID 4 (N): C 176.190 176.190 177.254 -1.064 RESID 4 (N): CA 54.387 54.387 56.050 -1.663 RESID 4 (N): CB 37.862 37.862 37.842 0.020 RESID 4 (N): H 8.081 8.081 8.456 -0.375 RESID 5 (L): N 121.330 121.330 120.049 1.281 RESID 5 (L): HA 4.066 4.066 3.864 0.202 RESID 5 (L): C 177.336 177.336 179.051 -1.715 RESID 5 (L): CA 57.390 57.390 58.075 -0.685 RESID 5 (L): CB 41.266 41.266 41.605 -0.339 RESID 5 (L): H 8.267 8.267 8.059 0.208 RESID 6 (E): N 116.966 116.966 118.098 -1.132 RESID 6 (E): HA 3.745 3.745 4.097 -0.352 RESID 6 (E): C 176.943 176.943 179.057 -2.114 RESID 6 (E): CA 59.511 59.511 59.303 0.208 RESID 6 (E): CB 27.497 27.497 28.869 -1.372 RESID 6 (E): H 8.243 8.243 8.132 0.111 RESID 7 (I): N 117.410 117.410 119.862 -2.452 RESID 7 (I): HA 3.716 3.716 3.743 -0.027 RESID 7 (I): C 176.932 176.932 178.014 -1.082 RESID 7 (I): CA 64.027 64.027 64.683 -0.656 RESID 7 (I): CB 36.758 36.758 37.483 -0.725 RESID 7 (I): H 7.776 7.776 8.030 -0.254 RESID 8 (I): N 120.195 120.195 120.700 -0.505 RESID 8 (I): HA 3.873 3.873 3.712 0.161 RESID 8 (I): C 177.565 177.565 178.046 -0.481 RESID 8 (I): CA 64.395 64.395 65.463 -1.068 RESID 8 (I): CB 36.982 36.982 37.962 -0.981 RESID 8 (I): H 7.775 7.775 7.807 -0.032 RESID 9 (I): N 119.224 119.224 119.552 -0.328 RESID 9 (I): HA 3.769 3.769 3.822 -0.053 RESID 9 (I): C 178.886 178.886 178.046 0.840 RESID 9 (I): CA 64.384 64.384 64.769 -0.385 RESID 9 (I): CB 36.685 36.685 37.804 -1.119 RESID 9 (I): H 8.251 8.251 7.710 0.541 RESID 10 (L): N 123.325 123.325 120.865 2.460 RESID 10 (L): HA 4.067 4.067 4.072 -0.005 RESID 10 (L): C 177.675 177.675 178.975 -1.300 RESID 10 (L): CA 58.240 58.240 57.996 0.244 RESID 10 (L): CB 41.314 41.314 41.839 -0.525 RESID 10 (L): H 8.324 8.324 8.483 -0.159 RESID 11 (E): N 117.683 117.683 118.986 -1.303 RESID 11 (E): HA 3.873 3.873 4.038 -0.165 RESID 11 (E): C 177.653 177.653 179.265 -1.612 RESID 11 (E): CA 59.253 59.253 59.947 -0.694 RESID 11 (E): CB 27.731 27.731 29.244 -1.513 RESID 11 (E): H 8.813 8.813 8.617 0.196 RESID 12 (G): N 105.086 105.086 107.069 -1.983 RESID 12 (G): C 174.335 174.335 176.112 -1.777 RESID 12 (G): CA 46.866 46.866 47.144 -0.278 RESID 12 (G): H 8.982 8.982 8.129 0.854 RESID 13 (T): N 117.460 117.460 119.489 -2.029 RESID 13 (T): HA 3.807 3.807 3.994 -0.186 RESID 13 (T): C 174.935 174.935 176.632 -1.697 RESID 13 (T): CA 67.282 67.282 67.003 0.279 RESID 13 (T): CB 68.420 68.420 68.584 -0.164 RESID 13 (T): H 8.390 8.390 7.656 0.734 RESID 14 (A): N 123.171 123.171 124.608 -1.437 RESID 14 (A): HA 3.934 3.934 4.210 -0.276 RESID 14 (A): C 178.067 178.067 179.304 -1.237 RESID 14 (A): CA 54.902 54.902 55.245 -0.343 RESID 14 (A): CB 17.380 17.380 18.207 -0.827 RESID 14 (A): H 8.038 8.038 8.226 -0.188 RESID 15 (V): N 116.350 116.350 117.452 -1.102 RESID 15 (V): HA 3.543 3.543 3.816 -0.273 RESID 15 (V): C 176.683 176.683 178.286 -1.603 RESID 15 (V): CA 66.397 66.397 66.006 0.391 RESID 15 (V): CB 30.720 30.720 31.127 -0.407 RESID 15 (V): H 7.806 7.806 7.646 0.160 RESID 16 (I): N 119.033 119.033 121.706 -2.673 RESID 16 (I): HA 3.578 3.578 3.560 0.018 RESID 16 (I): C 176.725 176.725 177.395 -0.670 RESID 16 (I): CA 64.497 64.497 65.289 -0.792 RESID 16 (I): CB 36.631 36.631 37.634 -1.003 RESID 16 (I): H 7.888 7.888 8.529 -0.641 RESID 17 (A): N 121.070 121.070 122.324 -1.254 RESID 17 (A): HA 3.755 3.755 4.313 -0.558 RESID 17 (A): C 178.412 178.412 180.033 -1.621 RESID 17 (A): CA 55.117 55.117 55.377 -0.260 RESID 17 (A): CB 17.292 17.292 18.207 -0.915 RESID 17 (A): H 8.339 8.339 8.243 0.096 RESID 18 (M): N 115.503 115.503 118.128 -2.625 RESID 18 (M): HA 4.197 4.197 4.196 0.001 RESID 18 (M): C 177.183 177.183 178.281 -1.098 RESID 18 (M): CA 58.472 58.472 59.558 -1.086 RESID 18 (M): CB 32.163 32.163 32.757 -0.594 RESID 18 (M): H 8.083 8.083 7.875 0.208 RESID 19 (F): N 118.667 118.667 119.876 -1.209 RESID 19 (F): HA 4.108 4.108 4.080 0.028 RESID 19 (F): C 176.162 176.162 177.711 -1.549 RESID 19 (F): CA 60.891 60.891 62.045 -1.154 RESID 19 (F): CB 38.120 38.120 38.940 -0.820 RESID 19 (F): H 8.360 8.360 7.906 0.454 RESID 20 (F): N 118.069 118.069 118.939 -0.870 RESID 20 (F): HA 4.007 4.007 4.304 -0.297 RESID 20 (F): CA 61.188 61.188 61.096 0.092 RESID 20 (F): CB 38.062 38.062 38.712 -0.650 RESID 20 (F): H 8.405 8.405 8.529 -0.124 RESID 21 (W): N 119.005 119.005 121.091 -2.086 RESID 21 (W): HA 4.331 4.331 4.445 -0.114 RESID 21 (W): H 8.406 8.406 8.487 -0.081 RESID 22 (L): N 118.489 118.489 120.568 -2.079 RESID 22 (L): HA 3.810 3.810 3.733 0.077 RESID 22 (L): C 177.893 177.893 178.819 -0.926 RESID 22 (L): CA 57.546 57.546 57.792 -0.246 RESID 22 (L): CB 40.825 40.825 41.766 -0.941 RESID 22 (L): H 8.161 8.161 8.363 -0.202 RESID 23 (L): N 118.413 118.413 118.254 0.159 RESID 23 (L): HA 3.799 3.799 3.924 -0.125 RESID 23 (L): C 177.849 177.849 178.342 -0.493 RESID 23 (L): CA 57.459 57.459 58.021 -0.562 RESID 23 (L): CB 40.810 40.810 41.093 -0.283 RESID 23 (L): H 8.125 8.125 8.058 0.067 RESID 24 (L): N 118.214 118.214 120.061 -1.847 RESID 24 (L): HA 3.762 3.762 3.930 -0.168 RESID 24 (L): C 178.031 178.031 178.594 -0.563 RESID 24 (L): CA 57.671 57.671 58.033 -0.362 RESID 24 (L): CB 40.703 40.703 41.780 -1.077 RESID 24 (L): H 8.136 8.136 7.708 0.428 RESID 25 (V): N 118.045 118.045 118.726 -0.681 RESID 25 (V): HA 3.480 3.480 3.449 0.031 RESID 25 (V): C 177.205 177.205 177.969 -0.764 RESID 25 (V): CA 66.663 66.663 66.397 0.266 RESID 25 (V): CB 30.678 30.678 31.147 -0.469 RESID 25 (V): H 8.070 8.070 7.313 0.757 RESID 26 (I): N 119.465 119.465 121.143 -1.678 RESID 26 (I): HA 3.600 3.600 3.562 0.038 RESID 26 (I): C 178.973 178.973 177.966 1.007 RESID 26 (I): CA 64.732 64.732 65.784 -1.052 RESID 26 (I): CB 36.875 36.875 37.891 -1.016 RESID 26 (I): H 8.236 8.236 7.530 0.706 RESID 27 (I): N 123.026 123.026 120.123 2.903 RESID 27 (I): HA 3.548 3.548 3.673 -0.125 RESID 27 (I): C 177.205 177.205 177.970 -0.765 RESID 27 (I): CA 65.539 65.539 65.632 -0.093 RESID 27 (I): CB 36.861 36.861 37.872 -1.011 RESID 27 (I): H 8.672 8.672 7.866 0.806 RESID 28 (L): N 120.208 120.208 119.505 0.703 RESID 28 (L): HA 3.967 3.967 3.967 0.000 RESID 28 (L): C 178.275 178.275 178.881 -0.606 RESID 28 (L): CA 57.711 57.711 57.856 -0.145 RESID 28 (L): CB 40.858 40.858 41.403 -0.545 RESID 28 (L): H 8.700 8.700 8.115 0.585 RESID 29 (R): N 117.024 117.024 119.682 -2.658 RESID 29 (R): HA 3.992 3.992 4.058 -0.066 RESID 29 (R): C 177.555 177.555 178.557 -1.002 RESID 29 (R): CA 58.169 58.169 59.725 -1.556 RESID 29 (R): CB 29.514 29.514 30.151 -0.637 RESID 29 (R): H 8.401 8.401 8.495 -0.094 RESID 30 (T): N 115.290 115.290 114.843 0.447 RESID 30 (T): HA 3.989 3.989 4.103 -0.114 RESID 30 (T): C 175.667 175.667 175.959 -0.292 RESID 30 (T): CA 65.901 65.901 66.045 -0.144 RESID 30 (T): CB 68.152 68.152 68.708 -0.556 RESID 30 (T): H 7.920 7.920 8.209 -0.289 RESID 31 (V): N 120.275 120.275 119.209 1.066 RESID 31 (V): HA 3.796 3.796 3.840 -0.044 RESID 31 (V): C 176.518 176.518 177.180 -0.662 RESID 31 (V): CA 64.691 64.691 65.413 -0.722 RESID 31 (V): CB 31.135 31.135 31.831 -0.696 RESID 31 (V): H 8.296 8.296 7.783 0.513 RESID 32 (K): N 120.070 120.070 119.859 0.211 RESID 32 (K): HA 4.146 4.146 4.003 0.143 RESID 32 (K): C 177.183 177.183 178.461 -1.278 RESID 32 (K): CA 57.363 57.363 59.203 -1.839 RESID 32 (K): CB 31.916 31.916 32.122 -0.206 RESID 32 (K): H 8.028 8.028 7.942 0.086 RESID 33 (R): N 119.397 119.397 116.099 3.298 RESID 33 (R): HA 4.225 4.225 4.412 -0.187 RESID 33 (R): C 176.780 176.780 175.872 0.908 RESID 33 (R): CA 56.612 56.612 55.272 1.340 RESID 33 (R): CB 29.738 29.738 29.018 0.720 RESID 33 (R): H 7.862 7.862 7.584 0.278 RESID 34 (A): N 123.007 123.007 121.220 1.787 RESID 34 (A): HA 4.277 4.277 4.461 -0.184 RESID 34 (A): C 177.085 177.085 177.016 0.069 RESID 34 (A): CA 52.589 52.589 51.866 0.723 RESID 34 (A): CB 18.354 18.354 20.911 -2.557 RESID 34 (A): H 8.083 8.083 7.951 0.132 RESID 35 (N): N 116.331 116.331 119.013 -2.682 RESID 35 (N): HA 4.735 4.735 4.721 0.014 RESID 35 (N): C 174.979 174.979 175.697 -0.718 RESID 35 (N): CA 52.886 52.886 53.729 -0.843 RESID 35 (N): CB 38.827 38.827 39.364 -0.537 RESID 35 (N): H 8.042 8.042 7.916 0.126 RESID 36 (G): N 108.491 108.491 112.623 -4.132 RESID 36 (G): C 173.211 173.211 173.998 -0.787 RESID 36 (G): CA 44.953 44.953 44.996 -0.043 RESID 36 (G): H 8.063 8.063 8.532 -0.469 N HA C CA CB H RESID 3 (T): -1.204 0.046 -1.857 -2.269 -0.291 -0.174 RESID 4 (N): 0.840 0.188 -1.064 -1.663 0.020 -0.375 RESID 5 (L): 1.281 0.202 -1.715 -0.685 -0.339 0.208 RESID 6 (E): -1.132 -0.352 -2.114 0.208 -1.372 0.111 RESID 7 (I): -2.452 -0.027 -1.082 -0.656 -0.725 -0.254 RESID 8 (I): -0.505 0.161 -0.481 -1.068 -0.981 -0.032 RESID 9 (I): -0.328 -0.053 0.840 -0.385 -1.119 0.541 RESID 10 (L): 2.460 -0.005 -1.300 0.244 -0.525 -0.159 RESID 11 (E): -1.303 -0.165 -1.612 -0.694 -1.513 0.196 RESID 12 (G): -1.983 ----- -1.777 -0.278 ----- 0.854 RESID 13 (T): -2.029 -0.186 -1.697 0.279 -0.164 0.734 RESID 14 (A): -1.437 -0.276 -1.237 -0.343 -0.827 -0.188 RESID 15 (V): -1.102 -0.273 -1.603 0.391 -0.407 0.160 RESID 16 (I): -2.673 0.018 -0.670 -0.792 -1.003 -0.641 RESID 17 (A): -1.254 -0.558 -1.621 -0.260 -0.915 0.096 RESID 18 (M): -2.625 0.001 -1.098 -1.086 -0.594 0.208 RESID 19 (F): -1.209 0.028 -1.549 -1.154 -0.820 0.454 RESID 20 (F): -0.870 -0.297 ----- 0.092 -0.650 -0.124 RESID 21 (W): -2.086 -0.114 ----- ----- ----- -0.081 RESID 22 (L): -2.079 0.077 -0.926 -0.246 -0.941 -0.202 RESID 23 (L): 0.159 -0.125 -0.493 -0.562 -0.283 0.067 RESID 24 (L): -1.847 -0.168 -0.563 -0.362 -1.077 0.428 RESID 25 (V): -0.681 0.031 -0.764 0.266 -0.469 0.757 RESID 26 (I): -1.678 0.038 1.007 -1.052 -1.016 0.706 RESID 27 (I): 2.903 -0.125 -0.765 -0.093 -1.011 0.806 RESID 28 (L): 0.703 0.000 -0.606 -0.145 -0.545 0.585 RESID 29 (R): -2.658 -0.066 -1.002 -1.556 -0.637 -0.094 RESID 30 (T): 0.447 -0.114 -0.292 -0.144 -0.556 -0.289 RESID 31 (V): 1.066 -0.044 -0.662 -0.722 -0.696 0.513 RESID 32 (K): 0.211 0.143 -1.278 -1.839 -0.206 0.086 RESID 33 (R): 3.298 -0.187 0.908 1.340 0.720 0.278 RESID 34 (A): 1.787 -0.184 0.069 0.723 -2.557 0.132 RESID 35 (N): -2.682 0.014 -0.718 -0.843 -0.537 0.126 RESID 36 (G): -4.132 ----- -0.787 -0.043 ----- -0.469 DATA CS_STAT_INFO N RMS: 1.862 ppm Count: 35 Average Difference: 0.669 +/- 1.763 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 37 Average Difference: 0.081 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 1.204 ppm Count: 33 Average Difference: 0.921 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 0.865 ppm Count: 34 Average Difference: 0.453 +/- 0.748 ppm DATA CS_STAT_INFO CB RMS: 0.882 ppm Count: 32 Average Difference: 0.694 +/- 0.553 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 35 Average Difference: -0.145 +/- 0.381 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.638 121.638 120.063 1.575 RESID 2 (K): HA 4.158 4.158 4.286 -0.128 RESID 2 (K): C 176.441 176.441 178.405 -1.964 RESID 2 (K): CA 57.601 57.601 57.923 -0.322 RESID 2 (K): CB 32.121 32.121 32.093 0.028 RESID 2 (K): H 8.417 8.417 8.207 0.210 RESID 3 (T): N 114.230 114.230 116.087 -1.857 RESID 3 (T): HA 4.123 4.123 4.154 -0.031 RESID 3 (T): C 174.346 174.346 176.267 -1.921 RESID 3 (T): CA 63.394 63.394 65.576 -2.182 RESID 3 (T): CB 68.478 68.478 68.667 -0.189 RESID 3 (T): H 7.990 7.990 8.215 -0.225 RESID 4 (N): N 120.011 120.011 118.383 1.628 RESID 4 (N): HA 4.613 4.613 4.405 0.208 RESID 4 (N): C 176.190 176.190 177.406 -1.216 RESID 4 (N): CA 54.387 54.387 56.154 -1.767 RESID 4 (N): CB 37.862 37.862 37.974 -0.112 RESID 4 (N): H 8.081 8.081 8.428 -0.347 RESID 5 (L): N 121.330 121.330 120.432 0.898 RESID 5 (L): HA 4.066 4.066 3.892 0.174 RESID 5 (L): C 177.336 177.336 179.063 -1.727 RESID 5 (L): CA 57.390 57.390 58.120 -0.730 RESID 5 (L): CB 41.266 41.266 41.635 -0.369 RESID 5 (L): H 8.267 8.267 8.325 -0.058 RESID 6 (E): N 116.966 116.966 118.090 -1.124 RESID 6 (E): HA 3.745 3.745 4.083 -0.338 RESID 6 (E): C 176.943 176.943 179.040 -2.097 RESID 6 (E): CA 59.511 59.511 59.277 0.234 RESID 6 (E): CB 27.497 27.497 28.857 -1.360 RESID 6 (E): H 8.243 8.243 8.137 0.106 RESID 7 (I): N 117.410 117.410 119.883 -2.473 RESID 7 (I): HA 3.716 3.716 3.723 -0.007 RESID 7 (I): C 176.932 176.932 177.996 -1.064 RESID 7 (I): CA 64.027 64.027 64.681 -0.654 RESID 7 (I): CB 36.758 36.758 37.470 -0.712 RESID 7 (I): H 7.776 7.776 8.000 -0.224 RESID 8 (I): N 120.195 120.195 120.975 -0.780 RESID 8 (I): HA 3.873 3.873 3.727 0.146 RESID 8 (I): C 177.565 177.565 178.046 -0.481 RESID 8 (I): CA 64.395 64.395 65.825 -1.429 RESID 8 (I): CB 36.982 36.982 38.063 -1.081 RESID 8 (I): H 7.775 7.775 7.750 0.025 RESID 9 (I): N 119.224 119.224 119.497 -0.273 RESID 9 (I): HA 3.769 3.769 3.780 -0.011 RESID 9 (I): C 178.886 178.886 178.019 0.867 RESID 9 (I): CA 64.384 64.384 64.644 -0.260 RESID 9 (I): CB 36.685 36.685 37.759 -1.074 RESID 9 (I): H 8.251 8.251 7.684 0.567 RESID 10 (L): N 123.325 123.325 121.022 2.303 RESID 10 (L): HA 4.067 4.067 4.020 0.047 RESID 10 (L): C 177.675 177.675 178.802 -1.127 RESID 10 (L): CA 58.240 58.240 58.072 0.168 RESID 10 (L): CB 41.314 41.314 41.824 -0.510 RESID 10 (L): H 8.324 8.324 8.457 -0.133 RESID 11 (E): N 117.683 117.683 118.756 -1.073 RESID 11 (E): HA 3.873 3.873 3.972 -0.099 RESID 11 (E): C 177.653 177.653 179.242 -1.589 RESID 11 (E): CA 59.253 59.253 59.904 -0.651 RESID 11 (E): CB 27.731 27.731 29.156 -1.425 RESID 11 (E): H 8.813 8.813 8.591 0.222 RESID 12 (G): N 105.086 105.086 106.921 -1.835 RESID 12 (G): C 174.335 174.335 175.829 -1.494 RESID 12 (G): CA 46.866 46.866 46.941 -0.075 RESID 12 (G): H 8.982 8.982 8.073 0.909 RESID 13 (T): N 117.460 117.460 119.582 -2.122 RESID 13 (T): HA 3.807 3.807 3.832 -0.025 RESID 13 (T): C 174.935 174.935 176.455 -1.520 RESID 13 (T): CA 67.282 67.282 66.179 1.103 RESID 13 (T): CB 68.420 68.420 68.623 -0.203 RESID 13 (T): H 8.390 8.390 7.577 0.813 RESID 14 (A): N 123.171 123.171 124.831 -1.660 RESID 14 (A): HA 3.934 3.934 4.083 -0.149 RESID 14 (A): C 178.067 178.067 179.182 -1.115 RESID 14 (A): CA 54.902 54.902 55.266 -0.364 RESID 14 (A): CB 17.380 17.380 18.195 -0.815 RESID 14 (A): H 8.038 8.038 8.148 -0.110 RESID 15 (V): N 116.350 116.350 117.756 -1.406 RESID 15 (V): HA 3.543 3.543 3.573 -0.030 RESID 15 (V): C 176.683 176.683 178.127 -1.444 RESID 15 (V): CA 66.397 66.397 66.214 0.183 RESID 15 (V): CB 30.720 30.720 31.417 -0.697 RESID 15 (V): H 7.806 7.806 7.487 0.319 RESID 16 (I): N 119.033 119.033 121.290 -2.257 RESID 16 (I): HA 3.578 3.578 3.673 -0.095 RESID 16 (I): C 176.725 176.725 177.363 -0.638 RESID 16 (I): CA 64.497 64.497 65.284 -0.787 RESID 16 (I): CB 36.631 36.631 37.682 -1.051 RESID 16 (I): H 7.888 7.888 8.346 -0.458 RESID 17 (A): N 121.070 121.070 121.997 -0.927 RESID 17 (A): HA 3.755 3.755 3.673 0.082 RESID 17 (A): C 178.412 178.412 179.544 -1.132 RESID 17 (A): CA 55.117 55.117 54.932 0.185 RESID 17 (A): CB 17.292 17.292 17.711 -0.419 RESID 17 (A): H 8.339 8.339 8.023 0.316 RESID 18 (M): N 115.503 115.503 117.851 -2.348 RESID 18 (M): HA 4.197 4.197 4.090 0.107 RESID 18 (M): C 177.183 177.183 178.427 -1.244 RESID 18 (M): CA 58.472 58.472 59.534 -1.062 RESID 18 (M): CB 32.163 32.163 32.894 -0.731 RESID 18 (M): H 8.083 8.083 7.701 0.382 RESID 19 (F): N 118.667 118.667 118.562 0.105 RESID 19 (F): HA 4.108 4.108 4.230 -0.122 RESID 19 (F): C 176.162 176.162 178.318 -2.156 RESID 19 (F): CA 60.891 60.891 60.175 0.716 RESID 19 (F): CB 38.120 38.120 38.107 0.013 RESID 19 (F): H 8.360 8.360 8.144 0.216 RESID 20 (F): N 118.069 118.069 121.408 -3.339 RESID 20 (F): HA 4.007 4.007 4.189 -0.182 RESID 20 (F): CA 61.188 61.188 62.631 -1.443 RESID 20 (F): CB 38.062 38.062 38.992 -0.930 RESID 20 (F): H 8.405 8.405 8.681 -0.276 RESID 21 (W): N 119.005 119.005 118.726 0.279 RESID 21 (W): HA 4.331 4.331 4.505 -0.174 RESID 21 (W): H 8.406 8.406 8.009 0.397 RESID 22 (L): N 118.489 118.489 120.700 -2.211 RESID 22 (L): HA 3.810 3.810 4.083 -0.273 RESID 22 (L): C 177.893 177.893 178.796 -0.903 RESID 22 (L): CA 57.546 57.546 58.221 -0.675 RESID 22 (L): CB 40.825 40.825 41.552 -0.727 RESID 22 (L): H 8.161 8.161 8.885 -0.724 RESID 23 (L): N 118.413 118.413 119.690 -1.277 RESID 23 (L): HA 3.799 3.799 3.761 0.038 RESID 23 (L): C 177.849 177.849 179.088 -1.239 RESID 23 (L): CA 57.459 57.459 58.295 -0.836 RESID 23 (L): CB 40.810 40.810 41.577 -0.767 RESID 23 (L): H 8.125 8.125 8.191 -0.066 RESID 24 (L): N 118.214 118.214 119.135 -0.921 RESID 24 (L): HA 3.762 3.762 4.013 -0.251 RESID 24 (L): C 178.031 178.031 179.157 -1.126 RESID 24 (L): CA 57.671 57.671 58.643 -0.972 RESID 24 (L): CB 40.703 40.703 41.666 -0.963 RESID 24 (L): H 8.136 8.136 7.904 0.232 RESID 25 (V): N 118.045 118.045 119.665 -1.620 RESID 25 (V): HA 3.480 3.480 3.682 -0.202 RESID 25 (V): C 177.205 177.205 178.385 -1.180 RESID 25 (V): CA 66.663 66.663 66.876 -0.213 RESID 25 (V): CB 30.678 30.678 31.305 -0.627 RESID 25 (V): H 8.070 8.070 7.746 0.324 RESID 26 (I): N 119.465 119.465 121.024 -1.559 RESID 26 (I): HA 3.600 3.600 3.686 -0.086 RESID 26 (I): C 178.973 178.973 178.229 0.744 RESID 26 (I): CA 64.732 64.732 65.645 -0.913 RESID 26 (I): CB 36.875 36.875 37.833 -0.958 RESID 26 (I): H 8.236 8.236 8.301 -0.065 RESID 27 (I): N 123.026 123.026 120.729 2.297 RESID 27 (I): HA 3.548 3.548 3.663 -0.115 RESID 27 (I): C 177.205 177.205 177.958 -0.753 RESID 27 (I): CA 65.539 65.539 65.679 -0.140 RESID 27 (I): CB 36.861 36.861 37.823 -0.962 RESID 27 (I): H 8.672 8.672 8.109 0.563 RESID 28 (L): N 120.208 120.208 119.818 0.390 RESID 28 (L): HA 3.967 3.967 3.963 0.004 RESID 28 (L): C 178.275 178.275 178.771 -0.496 RESID 28 (L): CA 57.711 57.711 58.079 -0.368 RESID 28 (L): CB 40.858 40.858 41.473 -0.615 RESID 28 (L): H 8.700 8.700 8.142 0.558 RESID 29 (R): N 117.024 117.024 119.619 -2.595 RESID 29 (R): HA 3.992 3.992 4.011 -0.019 RESID 29 (R): C 177.555 177.555 178.540 -0.985 RESID 29 (R): CA 58.169 58.169 60.039 -1.870 RESID 29 (R): CB 29.514 29.514 30.206 -0.692 RESID 29 (R): H 8.401 8.401 8.328 0.073 RESID 30 (T): N 115.290 115.290 115.130 0.160 RESID 30 (T): HA 3.989 3.989 4.039 -0.050 RESID 30 (T): C 175.667 175.667 176.101 -0.434 RESID 30 (T): CA 65.901 65.901 66.693 -0.792 RESID 30 (T): CB 68.152 68.152 68.852 -0.700 RESID 30 (T): H 7.920 7.920 8.144 -0.224 RESID 31 (V): N 120.275 120.275 121.257 -0.982 RESID 31 (V): HA 3.796 3.796 3.665 0.131 RESID 31 (V): C 176.518 176.518 177.145 -0.627 RESID 31 (V): CA 64.691 64.691 65.983 -1.292 RESID 31 (V): CB 31.135 31.135 32.030 -0.895 RESID 31 (V): H 8.296 8.296 7.713 0.583 RESID 32 (K): N 120.070 120.070 120.385 -0.315 RESID 32 (K): HA 4.146 4.146 3.993 0.153 RESID 32 (K): C 177.183 177.183 178.872 -1.689 RESID 32 (K): CA 57.363 57.363 58.674 -1.311 RESID 32 (K): CB 31.916 31.916 32.192 -0.276 RESID 32 (K): H 8.028 8.028 8.253 -0.225 RESID 33 (R): N 119.397 119.397 116.600 2.797 RESID 33 (R): HA 4.225 4.225 4.353 -0.128 RESID 33 (R): C 176.780 176.780 175.769 1.011 RESID 33 (R): CA 56.612 56.612 55.680 0.932 RESID 33 (R): CB 29.738 29.738 28.993 0.745 RESID 33 (R): H 7.862 7.862 7.769 0.093 RESID 34 (A): N 123.007 123.007 121.332 1.675 RESID 34 (A): HA 4.277 4.277 4.468 -0.191 RESID 34 (A): C 177.085 177.085 176.740 0.345 RESID 34 (A): CA 52.589 52.589 52.071 0.519 RESID 34 (A): CB 18.354 18.354 20.906 -2.552 RESID 34 (A): H 8.083 8.083 8.119 -0.036 RESID 35 (N): N 116.331 116.331 118.183 -1.852 RESID 35 (N): HA 4.735 4.735 4.783 -0.048 RESID 35 (N): C 174.979 174.979 176.869 -1.890 RESID 35 (N): CA 52.886 52.886 53.097 -0.211 RESID 35 (N): CB 38.827 38.827 39.602 -0.775 RESID 35 (N): H 8.042 8.042 7.734 0.308 RESID 36 (G): N 108.491 108.491 111.331 -2.840 RESID 36 (G): C 173.211 173.211 174.880 -1.669 RESID 36 (G): CA 44.953 44.953 45.151 -0.198 RESID 36 (G): H 8.063 8.063 8.845 -0.782 N HA C CA CB H RESID 3 (T): -1.857 -0.031 -1.921 -2.182 -0.189 -0.225 RESID 4 (N): 1.628 0.208 -1.216 -1.767 -0.112 -0.347 RESID 5 (L): 0.898 0.174 -1.727 -0.730 -0.369 -0.058 RESID 6 (E): -1.124 -0.338 -2.097 0.234 -1.360 0.106 RESID 7 (I): -2.473 -0.007 -1.064 -0.654 -0.712 -0.224 RESID 8 (I): -0.780 0.146 -0.481 -1.429 -1.081 0.025 RESID 9 (I): -0.273 -0.011 0.867 -0.260 -1.074 0.567 RESID 10 (L): 2.303 0.047 -1.127 0.168 -0.510 -0.133 RESID 11 (E): -1.073 -0.099 -1.589 -0.651 -1.425 0.222 RESID 12 (G): -1.835 ----- -1.494 -0.075 ----- 0.909 RESID 13 (T): -2.122 -0.025 -1.520 1.103 -0.203 0.813 RESID 14 (A): -1.660 -0.149 -1.115 -0.364 -0.815 -0.110 RESID 15 (V): -1.406 -0.030 -1.444 0.183 -0.697 0.319 RESID 16 (I): -2.257 -0.095 -0.638 -0.787 -1.051 -0.458 RESID 17 (A): -0.927 0.082 -1.132 0.185 -0.419 0.316 RESID 18 (M): -2.348 0.107 -1.244 -1.062 -0.731 0.382 RESID 19 (F): 0.105 -0.122 -2.156 0.716 0.013 0.216 RESID 20 (F): -3.339 -0.182 ----- -1.443 -0.930 -0.276 RESID 21 (W): 0.279 -0.174 ----- ----- ----- 0.397 RESID 22 (L): -2.211 -0.273 -0.903 -0.675 -0.727 -0.724 RESID 23 (L): -1.277 0.038 -1.239 -0.836 -0.767 -0.066 RESID 24 (L): -0.921 -0.251 -1.126 -0.972 -0.963 0.232 RESID 25 (V): -1.620 -0.202 -1.180 -0.213 -0.627 0.324 RESID 26 (I): -1.559 -0.086 0.744 -0.913 -0.958 -0.065 RESID 27 (I): 2.297 -0.115 -0.753 -0.140 -0.962 0.563 RESID 28 (L): 0.390 0.004 -0.496 -0.368 -0.615 0.558 RESID 29 (R): -2.595 -0.019 -0.985 -1.870 -0.692 0.073 RESID 30 (T): 0.160 -0.050 -0.434 -0.792 -0.700 -0.224 RESID 31 (V): -0.982 0.131 -0.627 -1.292 -0.895 0.583 RESID 32 (K): -0.315 0.153 -1.689 -1.311 -0.276 -0.225 RESID 33 (R): 2.797 -0.128 1.011 0.932 0.745 0.093 RESID 34 (A): 1.675 -0.191 0.345 0.519 -2.552 -0.036 RESID 35 (N): -1.852 -0.048 -1.890 -0.211 -0.775 0.308 RESID 36 (G): -2.840 ----- -1.669 -0.198 ----- -0.782 DATA CS_STAT_INFO N RMS: 1.749 ppm Count: 35 Average Difference: 0.730 +/- 1.612 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 37 Average Difference: 0.028 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 1.307 ppm Count: 33 Average Difference: 1.029 +/- 0.818 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 34 Average Difference: 0.514 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 32 Average Difference: 0.700 +/- 0.554 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 35 Average Difference: -0.093 +/- 0.391 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.638 121.638 120.514 1.124 RESID 2 (K): HA 4.158 4.158 4.275 -0.117 RESID 2 (K): C 176.441 176.441 177.927 -1.486 RESID 2 (K): CA 57.601 57.601 58.244 -0.643 RESID 2 (K): CB 32.121 32.121 32.135 -0.014 RESID 2 (K): H 8.417 8.417 8.412 0.005 RESID 3 (T): N 114.230 114.230 114.035 0.195 RESID 3 (T): HA 4.123 4.123 4.117 0.006 RESID 3 (T): C 174.346 174.346 176.260 -1.914 RESID 3 (T): CA 63.394 63.394 65.355 -1.961 RESID 3 (T): CB 68.478 68.478 68.114 0.364 RESID 3 (T): H 7.990 7.990 7.979 0.011 RESID 4 (N): N 120.011 120.011 120.147 -0.136 RESID 4 (N): HA 4.613 4.613 4.421 0.192 RESID 4 (N): C 176.190 176.190 177.076 -0.886 RESID 4 (N): CA 54.387 54.387 55.969 -1.582 RESID 4 (N): CB 37.862 37.862 37.876 -0.014 RESID 4 (N): H 8.081 8.081 8.295 -0.214 RESID 5 (L): N 121.330 121.330 120.144 1.186 RESID 5 (L): HA 4.066 4.066 3.842 0.224 RESID 5 (L): C 177.336 177.336 179.104 -1.768 RESID 5 (L): CA 57.390 57.390 58.145 -0.755 RESID 5 (L): CB 41.266 41.266 41.602 -0.336 RESID 5 (L): H 8.267 8.267 7.667 0.600 RESID 6 (E): N 116.966 116.966 118.140 -1.174 RESID 6 (E): HA 3.745 3.745 4.095 -0.350 RESID 6 (E): C 176.943 176.943 179.084 -2.141 RESID 6 (E): CA 59.511 59.511 59.219 0.292 RESID 6 (E): CB 27.497 27.497 28.797 -1.300 RESID 6 (E): H 8.243 8.243 8.161 0.082 RESID 7 (I): N 117.410 117.410 119.754 -2.344 RESID 7 (I): HA 3.716 3.716 3.724 -0.008 RESID 7 (I): C 176.932 176.932 178.063 -1.131 RESID 7 (I): CA 64.027 64.027 64.600 -0.573 RESID 7 (I): CB 36.758 36.758 37.422 -0.664 RESID 7 (I): H 7.776 7.776 7.468 0.308 RESID 8 (I): N 120.195 120.195 120.850 -0.655 RESID 8 (I): HA 3.873 3.873 3.694 0.179 RESID 8 (I): C 177.565 177.565 178.005 -0.440 RESID 8 (I): CA 64.395 64.395 65.539 -1.144 RESID 8 (I): CB 36.982 36.982 38.109 -1.127 RESID 8 (I): H 7.775 7.775 8.043 -0.268 RESID 9 (I): N 119.224 119.224 119.557 -0.333 RESID 9 (I): HA 3.769 3.769 3.736 0.033 RESID 9 (I): C 178.886 178.886 177.472 1.414 RESID 9 (I): CA 64.384 64.384 64.892 -0.508 RESID 9 (I): CB 36.685 36.685 37.669 -0.984 RESID 9 (I): H 8.251 8.251 7.692 0.559 RESID 10 (L): N 123.325 123.325 120.519 2.806 RESID 10 (L): HA 4.067 4.067 3.995 0.072 RESID 10 (L): C 177.675 177.675 179.189 -1.514 RESID 10 (L): CA 58.240 58.240 58.124 0.116 RESID 10 (L): CB 41.314 41.314 41.729 -0.415 RESID 10 (L): H 8.324 8.324 8.459 -0.135 RESID 11 (E): N 117.683 117.683 118.923 -1.240 RESID 11 (E): HA 3.873 3.873 3.993 -0.120 RESID 11 (E): C 177.653 177.653 179.220 -1.567 RESID 11 (E): CA 59.253 59.253 59.890 -0.637 RESID 11 (E): CB 27.731 27.731 29.203 -1.472 RESID 11 (E): H 8.813 8.813 8.573 0.240 RESID 12 (G): N 105.086 105.086 107.022 -1.936 RESID 12 (G): C 174.335 174.335 176.007 -1.672 RESID 12 (G): CA 46.866 46.866 47.070 -0.204 RESID 12 (G): H 8.982 8.982 8.078 0.904 RESID 13 (T): N 117.460 117.460 119.399 -1.939 RESID 13 (T): HA 3.807 3.807 3.775 0.032 RESID 13 (T): C 174.935 174.935 176.436 -1.501 RESID 13 (T): CA 67.282 67.282 66.849 0.433 RESID 13 (T): CB 68.420 68.420 68.455 -0.035 RESID 13 (T): H 8.390 8.390 7.558 0.832 RESID 14 (A): N 123.171 123.171 124.379 -1.208 RESID 14 (A): HA 3.934 3.934 4.037 -0.103 RESID 14 (A): C 178.067 178.067 179.149 -1.082 RESID 14 (A): CA 54.902 54.902 55.081 -0.179 RESID 14 (A): CB 17.380 17.380 18.123 -0.744 RESID 14 (A): H 8.038 8.038 8.026 0.012 RESID 15 (V): N 116.350 116.350 117.744 -1.394 RESID 15 (V): HA 3.543 3.543 3.652 -0.109 RESID 15 (V): C 176.683 176.683 178.195 -1.512 RESID 15 (V): CA 66.397 66.397 66.275 0.122 RESID 15 (V): CB 30.720 30.720 31.611 -0.891 RESID 15 (V): H 7.806 7.806 7.496 0.310 RESID 16 (I): N 119.033 119.033 121.125 -2.092 RESID 16 (I): HA 3.578 3.578 3.581 -0.003 RESID 16 (I): C 176.725 176.725 177.015 -0.290 RESID 16 (I): CA 64.497 64.497 65.106 -0.609 RESID 16 (I): CB 36.631 36.631 37.436 -0.805 RESID 16 (I): H 7.888 7.888 8.286 -0.398 RESID 17 (A): N 121.070 121.070 121.801 -0.731 RESID 17 (A): HA 3.755 3.755 3.560 0.195 RESID 17 (A): C 178.412 178.412 179.575 -1.163 RESID 17 (A): CA 55.117 55.117 54.794 0.323 RESID 17 (A): CB 17.292 17.292 17.797 -0.505 RESID 17 (A): H 8.339 8.339 7.846 0.493 RESID 18 (M): N 115.503 115.503 117.681 -2.178 RESID 18 (M): HA 4.197 4.197 3.828 0.369 RESID 18 (M): C 177.183 177.183 178.138 -0.955 RESID 18 (M): CA 58.472 58.472 59.259 -0.787 RESID 18 (M): CB 32.163 32.163 32.593 -0.430 RESID 18 (M): H 8.083 8.083 7.569 0.514 RESID 19 (F): N 118.667 118.667 120.142 -1.475 RESID 19 (F): HA 4.108 4.108 4.150 -0.042 RESID 19 (F): C 176.162 176.162 177.992 -1.830 RESID 19 (F): CA 60.891 60.891 62.206 -1.315 RESID 19 (F): CB 38.120 38.120 39.174 -1.054 RESID 19 (F): H 8.360 8.360 7.914 0.446 RESID 20 (F): N 118.069 118.069 117.341 0.728 RESID 20 (F): HA 4.007 4.007 4.328 -0.321 RESID 20 (F): CA 61.188 61.188 61.149 0.039 RESID 20 (F): CB 38.062 38.062 37.826 0.236 RESID 20 (F): H 8.405 8.405 8.817 -0.412 RESID 21 (W): N 119.005 119.005 120.541 -1.536 RESID 21 (W): HA 4.331 4.331 4.425 -0.094 RESID 21 (W): H 8.406 8.406 8.029 0.377 RESID 22 (L): N 118.489 118.489 118.910 -0.421 RESID 22 (L): HA 3.810 3.810 3.859 -0.049 RESID 22 (L): C 177.893 177.893 179.041 -1.148 RESID 22 (L): CA 57.546 57.546 58.196 -0.650 RESID 22 (L): CB 40.825 40.825 41.372 -0.547 RESID 22 (L): H 8.161 8.161 8.414 -0.253 RESID 23 (L): N 118.413 118.413 119.685 -1.272 RESID 23 (L): HA 3.799 3.799 3.799 0.000 RESID 23 (L): C 177.849 177.849 179.184 -1.335 RESID 23 (L): CA 57.459 57.459 57.957 -0.498 RESID 23 (L): CB 40.810 40.810 41.595 -0.785 RESID 23 (L): H 8.125 8.125 8.224 -0.099 RESID 24 (L): N 118.214 118.214 119.389 -1.175 RESID 24 (L): HA 3.762 3.762 4.029 -0.267 RESID 24 (L): C 178.031 178.031 178.899 -0.868 RESID 24 (L): CA 57.671 57.671 58.005 -0.334 RESID 24 (L): CB 40.703 40.703 41.656 -0.953 RESID 24 (L): H 8.136 8.136 7.951 0.185 RESID 25 (V): N 118.045 118.045 119.898 -1.853 RESID 25 (V): HA 3.480 3.480 3.644 -0.164 RESID 25 (V): C 177.205 177.205 178.284 -1.079 RESID 25 (V): CA 66.663 66.663 67.278 -0.614 RESID 25 (V): CB 30.678 30.678 31.482 -0.804 RESID 25 (V): H 8.070 8.070 7.780 0.290 RESID 26 (I): N 119.465 119.465 120.817 -1.352 RESID 26 (I): HA 3.600 3.600 3.682 -0.082 RESID 26 (I): C 178.973 178.973 178.269 0.704 RESID 26 (I): CA 64.732 64.732 65.583 -0.851 RESID 26 (I): CB 36.875 36.875 37.828 -0.953 RESID 26 (I): H 8.236 8.236 8.228 0.008 RESID 27 (I): N 123.026 123.026 120.909 2.117 RESID 27 (I): HA 3.548 3.548 3.639 -0.091 RESID 27 (I): C 177.205 177.205 177.778 -0.573 RESID 27 (I): CA 65.539 65.539 65.971 -0.432 RESID 27 (I): CB 36.861 36.861 37.883 -1.022 RESID 27 (I): H 8.672 8.672 8.428 0.244 RESID 28 (L): N 120.208 120.208 119.485 0.723 RESID 28 (L): HA 3.967 3.967 3.913 0.054 RESID 28 (L): C 178.275 178.275 178.766 -0.491 RESID 28 (L): CA 57.711 57.711 58.156 -0.445 RESID 28 (L): CB 40.858 40.858 41.452 -0.594 RESID 28 (L): H 8.700 8.700 8.018 0.682 RESID 29 (R): N 117.024 117.024 119.484 -2.460 RESID 29 (R): HA 3.992 3.992 3.990 0.002 RESID 29 (R): C 177.555 177.555 178.561 -1.006 RESID 29 (R): CA 58.169 58.169 59.897 -1.728 RESID 29 (R): CB 29.514 29.514 30.098 -0.584 RESID 29 (R): H 8.401 8.401 8.157 0.244 RESID 30 (T): N 115.290 115.290 115.535 -0.245 RESID 30 (T): HA 3.989 3.989 4.040 -0.051 RESID 30 (T): C 175.667 175.667 177.069 -1.402 RESID 30 (T): CA 65.901 65.901 66.576 -0.675 RESID 30 (T): CB 68.152 68.152 68.527 -0.375 RESID 30 (T): H 7.920 7.920 8.210 -0.290 RESID 31 (V): N 120.275 120.275 121.457 -1.182 RESID 31 (V): HA 3.796 3.796 3.595 0.201 RESID 31 (V): C 176.518 176.518 177.204 -0.686 RESID 31 (V): CA 64.691 64.691 66.595 -1.904 RESID 31 (V): CB 31.135 31.135 31.476 -0.341 RESID 31 (V): H 8.296 8.296 8.171 0.125 RESID 32 (K): N 120.070 120.070 118.744 1.326 RESID 32 (K): HA 4.146 4.146 3.984 0.162 RESID 32 (K): C 177.183 177.183 178.595 -1.412 RESID 32 (K): CA 57.363 57.363 59.204 -1.841 RESID 32 (K): CB 31.916 31.916 32.319 -0.403 RESID 32 (K): H 8.028 8.028 8.140 -0.112 RESID 33 (R): N 119.397 119.397 117.762 1.635 RESID 33 (R): HA 4.225 4.225 4.324 -0.099 RESID 33 (R): C 176.780 176.780 175.787 0.993 RESID 33 (R): CA 56.612 56.612 55.750 0.862 RESID 33 (R): CB 29.738 29.738 29.095 0.643 RESID 33 (R): H 7.862 7.862 7.427 0.435 RESID 34 (A): N 123.007 123.007 120.725 2.282 RESID 34 (A): HA 4.277 4.277 4.564 -0.287 RESID 34 (A): C 177.085 177.085 176.464 0.621 RESID 34 (A): CA 52.589 52.589 52.167 0.422 RESID 34 (A): CB 18.354 18.354 20.661 -2.307 RESID 34 (A): H 8.083 8.083 8.182 -0.099 RESID 35 (N): N 116.331 116.331 117.633 -1.302 RESID 35 (N): HA 4.735 4.735 4.955 -0.220 RESID 35 (N): C 174.979 174.979 176.497 -1.518 RESID 35 (N): CA 52.886 52.886 52.666 0.220 RESID 35 (N): CB 38.827 38.827 40.477 -1.649 RESID 35 (N): H 8.042 8.042 7.657 0.385 RESID 36 (G): N 108.491 108.491 109.447 -0.956 RESID 36 (G): C 173.211 173.211 175.206 -1.995 RESID 36 (G): CA 44.953 44.953 45.608 -0.655 RESID 36 (G): H 8.063 8.063 8.417 -0.354 N HA C CA CB H RESID 3 (T): 0.195 0.006 -1.914 -1.961 0.364 0.011 RESID 4 (N): -0.136 0.192 -0.886 -1.582 -0.014 -0.214 RESID 5 (L): 1.186 0.224 -1.768 -0.755 -0.336 0.600 RESID 6 (E): -1.174 -0.350 -2.141 0.292 -1.300 0.082 RESID 7 (I): -2.344 -0.008 -1.131 -0.573 -0.664 0.308 RESID 8 (I): -0.655 0.179 -0.440 -1.144 -1.127 -0.268 RESID 9 (I): -0.333 0.033 1.414 -0.508 -0.984 0.559 RESID 10 (L): 2.806 0.072 -1.514 0.116 -0.415 -0.135 RESID 11 (E): -1.240 -0.120 -1.567 -0.637 -1.472 0.240 RESID 12 (G): -1.936 ----- -1.672 -0.204 ----- 0.904 RESID 13 (T): -1.939 0.032 -1.501 0.433 -0.035 0.832 RESID 14 (A): -1.208 -0.103 -1.082 -0.179 -0.744 0.012 RESID 15 (V): -1.394 -0.109 -1.512 0.122 -0.891 0.310 RESID 16 (I): -2.092 -0.003 -0.290 -0.609 -0.805 -0.398 RESID 17 (A): -0.731 0.195 -1.163 0.323 -0.505 0.493 RESID 18 (M): -2.178 0.369 -0.955 -0.787 -0.430 0.514 RESID 19 (F): -1.475 -0.042 -1.830 -1.315 -1.054 0.446 RESID 20 (F): 0.728 -0.321 ----- 0.039 0.236 -0.412 RESID 21 (W): -1.536 -0.094 ----- ----- ----- 0.377 RESID 22 (L): -0.421 -0.049 -1.148 -0.650 -0.547 -0.253 RESID 23 (L): -1.272 0.000 -1.335 -0.498 -0.785 -0.099 RESID 24 (L): -1.175 -0.267 -0.868 -0.334 -0.953 0.185 RESID 25 (V): -1.853 -0.164 -1.079 -0.614 -0.804 0.290 RESID 26 (I): -1.352 -0.082 0.704 -0.851 -0.953 0.008 RESID 27 (I): 2.117 -0.091 -0.573 -0.432 -1.022 0.244 RESID 28 (L): 0.723 0.054 -0.491 -0.445 -0.594 0.682 RESID 29 (R): -2.460 0.002 -1.006 -1.728 -0.584 0.244 RESID 30 (T): -0.245 -0.051 -1.402 -0.675 -0.375 -0.290 RESID 31 (V): -1.182 0.201 -0.686 -1.904 -0.341 0.125 RESID 32 (K): 1.326 0.162 -1.412 -1.841 -0.403 -0.112 RESID 33 (R): 1.635 -0.099 0.993 0.862 0.643 0.435 RESID 34 (A): 2.282 -0.287 0.621 0.422 -2.307 -0.099 RESID 35 (N): -1.302 -0.220 -1.518 0.220 -1.649 0.385 RESID 36 (G): -0.956 ----- -1.995 -0.655 ----- -0.354 DATA CS_STAT_INFO N RMS: 1.496 ppm Count: 35 Average Difference: 0.528 +/- 1.421 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 37 Average Difference: 0.017 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 1.302 ppm Count: 33 Average Difference: 0.989 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 0.890 ppm Count: 34 Average Difference: 0.550 +/- 0.711 ppm DATA CS_STAT_INFO CB RMS: 0.876 ppm Count: 32 Average Difference: 0.652 +/- 0.594 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 35 Average Difference: -0.162 +/- 0.351 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.638 121.638 119.909 1.729 RESID 2 (K): HA 4.158 4.158 4.219 -0.061 RESID 2 (K): C 176.441 176.441 178.625 -2.184 RESID 2 (K): CA 57.601 57.601 58.325 -0.724 RESID 2 (K): CB 32.121 32.121 32.112 0.009 RESID 2 (K): H 8.417 8.417 8.230 0.187 RESID 3 (T): N 114.230 114.230 115.518 -1.288 RESID 3 (T): HA 4.123 4.123 4.035 0.088 RESID 3 (T): C 174.346 174.346 176.321 -1.975 RESID 3 (T): CA 63.394 63.394 65.829 -2.435 RESID 3 (T): CB 68.478 68.478 68.656 -0.179 RESID 3 (T): H 7.990 7.990 8.184 -0.194 RESID 4 (N): N 120.011 120.011 118.898 1.113 RESID 4 (N): HA 4.613 4.613 4.411 0.202 RESID 4 (N): C 176.190 176.190 177.498 -1.308 RESID 4 (N): CA 54.387 54.387 56.073 -1.686 RESID 4 (N): CB 37.862 37.862 38.042 -0.180 RESID 4 (N): H 8.081 8.081 8.472 -0.391 RESID 5 (L): N 121.330 121.330 120.244 1.086 RESID 5 (L): HA 4.066 4.066 3.889 0.177 RESID 5 (L): C 177.336 177.336 179.129 -1.793 RESID 5 (L): CA 57.390 57.390 57.976 -0.586 RESID 5 (L): CB 41.266 41.266 41.546 -0.280 RESID 5 (L): H 8.267 8.267 7.954 0.313 RESID 6 (E): N 116.966 116.966 117.989 -1.023 RESID 6 (E): HA 3.745 3.745 4.087 -0.342 RESID 6 (E): C 176.943 176.943 179.033 -2.090 RESID 6 (E): CA 59.511 59.511 59.259 0.252 RESID 6 (E): CB 27.497 27.497 28.836 -1.339 RESID 6 (E): H 8.243 8.243 8.137 0.106 RESID 7 (I): N 117.410 117.410 119.841 -2.431 RESID 7 (I): HA 3.716 3.716 3.727 -0.011 RESID 7 (I): C 176.932 176.932 178.024 -1.092 RESID 7 (I): CA 64.027 64.027 64.632 -0.605 RESID 7 (I): CB 36.758 36.758 37.459 -0.701 RESID 7 (I): H 7.776 7.776 7.953 -0.177 RESID 8 (I): N 120.195 120.195 121.173 -0.978 RESID 8 (I): HA 3.873 3.873 3.722 0.151 RESID 8 (I): C 177.565 177.565 177.963 -0.398 RESID 8 (I): CA 64.395 64.395 65.922 -1.527 RESID 8 (I): CB 36.982 36.982 38.181 -1.199 RESID 8 (I): H 7.775 7.775 7.802 -0.027 RESID 9 (I): N 119.224 119.224 119.525 -0.301 RESID 9 (I): HA 3.769 3.769 3.723 0.046 RESID 9 (I): C 178.886 178.886 177.348 1.538 RESID 9 (I): CA 64.384 64.384 64.711 -0.327 RESID 9 (I): CB 36.685 36.685 37.868 -1.183 RESID 9 (I): H 8.251 8.251 7.692 0.559 RESID 10 (L): N 123.325 123.325 120.240 3.085 RESID 10 (L): HA 4.067 4.067 3.995 0.072 RESID 10 (L): C 177.675 177.675 179.197 -1.522 RESID 10 (L): CA 58.240 58.240 58.158 0.082 RESID 10 (L): CB 41.314 41.314 41.783 -0.469 RESID 10 (L): H 8.324 8.324 8.388 -0.064 RESID 11 (E): N 117.683 117.683 118.730 -1.047 RESID 11 (E): HA 3.873 3.873 3.985 -0.112 RESID 11 (E): C 177.653 177.653 179.221 -1.568 RESID 11 (E): CA 59.253 59.253 59.840 -0.587 RESID 11 (E): CB 27.731 27.731 29.165 -1.434 RESID 11 (E): H 8.813 8.813 8.571 0.242 RESID 12 (G): N 105.086 105.086 107.153 -2.067 RESID 12 (G): C 174.335 174.335 175.847 -1.512 RESID 12 (G): CA 46.866 46.866 46.955 -0.089 RESID 12 (G): H 8.982 8.982 8.073 0.909 RESID 13 (T): N 117.460 117.460 119.341 -1.881 RESID 13 (T): HA 3.807 3.807 3.817 -0.010 RESID 13 (T): C 174.935 174.935 176.493 -1.558 RESID 13 (T): CA 67.282 67.282 66.595 0.687 RESID 13 (T): CB 68.420 68.420 68.615 -0.195 RESID 13 (T): H 8.390 8.390 7.577 0.813 RESID 14 (A): N 123.171 123.171 124.963 -1.792 RESID 14 (A): HA 3.934 3.934 4.099 -0.165 RESID 14 (A): C 178.067 178.067 179.424 -1.357 RESID 14 (A): CA 54.902 54.902 55.324 -0.422 RESID 14 (A): CB 17.380 17.380 18.162 -0.782 RESID 14 (A): H 8.038 8.038 8.145 -0.107 RESID 15 (V): N 116.350 116.350 117.713 -1.363 RESID 15 (V): HA 3.543 3.543 3.688 -0.145 RESID 15 (V): C 176.683 176.683 177.999 -1.316 RESID 15 (V): CA 66.397 66.397 65.523 0.874 RESID 15 (V): CB 30.720 30.720 30.972 -0.252 RESID 15 (V): H 7.806 7.806 7.512 0.294 RESID 16 (I): N 119.033 119.033 121.358 -2.325 RESID 16 (I): HA 3.578 3.578 3.333 0.245 RESID 16 (I): C 176.725 176.725 177.118 -0.393 RESID 16 (I): CA 64.497 64.497 65.305 -0.808 RESID 16 (I): CB 36.631 36.631 37.210 -0.579 RESID 16 (I): H 7.888 7.888 8.325 -0.437 RESID 17 (A): N 121.070 121.070 121.876 -0.806 RESID 17 (A): HA 3.755 3.755 4.050 -0.295 RESID 17 (A): C 178.412 178.412 180.192 -1.780 RESID 17 (A): CA 55.117 55.117 55.150 -0.033 RESID 17 (A): CB 17.292 17.292 18.123 -0.831 RESID 17 (A): H 8.339 8.339 8.030 0.309 RESID 18 (M): N 115.503 115.503 117.879 -2.376 RESID 18 (M): HA 4.197 4.197 4.140 0.057 RESID 18 (M): C 177.183 177.183 178.665 -1.482 RESID 18 (M): CA 58.472 58.472 59.461 -0.989 RESID 18 (M): CB 32.163 32.163 32.799 -0.636 RESID 18 (M): H 8.083 8.083 7.770 0.313 RESID 19 (F): N 118.667 118.667 119.353 -0.686 RESID 19 (F): HA 4.108 4.108 4.296 -0.188 RESID 19 (F): C 176.162 176.162 178.187 -2.025 RESID 19 (F): CA 60.891 60.891 60.858 0.033 RESID 19 (F): CB 38.120 38.120 38.263 -0.143 RESID 19 (F): H 8.360 8.360 8.143 0.217 RESID 20 (F): N 118.069 118.069 117.645 0.424 RESID 20 (F): HA 4.007 4.007 4.205 -0.198 RESID 20 (F): CA 61.188 61.188 60.406 0.782 RESID 20 (F): CB 38.062 38.062 38.109 -0.047 RESID 20 (F): H 8.405 8.405 9.103 -0.698 RESID 21 (W): N 119.005 119.005 120.763 -1.758 RESID 21 (W): HA 4.331 4.331 4.365 -0.034 RESID 21 (W): H 8.406 8.406 7.948 0.458 RESID 22 (L): N 118.489 118.489 120.287 -1.798 RESID 22 (L): HA 3.810 3.810 3.922 -0.112 RESID 22 (L): C 177.893 177.893 179.007 -1.114 RESID 22 (L): CA 57.546 57.546 58.251 -0.705 RESID 22 (L): CB 40.825 40.825 41.760 -0.935 RESID 22 (L): H 8.161 8.161 8.219 -0.058 RESID 23 (L): N 118.413 118.413 119.148 -0.735 RESID 23 (L): HA 3.799 3.799 3.847 -0.048 RESID 23 (L): C 177.849 177.849 179.245 -1.396 RESID 23 (L): CA 57.459 57.459 58.063 -0.604 RESID 23 (L): CB 40.810 40.810 41.501 -0.691 RESID 23 (L): H 8.125 8.125 8.456 -0.331 RESID 24 (L): N 118.214 118.214 118.639 -0.425 RESID 24 (L): HA 3.762 3.762 3.945 -0.183 RESID 24 (L): C 178.031 178.031 178.494 -0.463 RESID 24 (L): CA 57.671 57.671 58.259 -0.588 RESID 24 (L): CB 40.703 40.703 41.624 -0.921 RESID 24 (L): H 8.136 8.136 8.046 0.090 RESID 25 (V): N 118.045 118.045 119.265 -1.220 RESID 25 (V): HA 3.480 3.480 3.517 -0.036 RESID 25 (V): C 177.205 177.205 178.187 -0.982 RESID 25 (V): CA 66.663 66.663 66.327 0.336 RESID 25 (V): CB 30.678 30.678 31.194 -0.516 RESID 25 (V): H 8.070 8.070 7.339 0.731 RESID 26 (I): N 119.465 119.465 120.803 -1.338 RESID 26 (I): HA 3.600 3.600 3.613 -0.013 RESID 26 (I): C 178.973 178.973 178.412 0.561 RESID 26 (I): CA 64.732 64.732 65.898 -1.167 RESID 26 (I): CB 36.875 36.875 37.734 -0.859 RESID 26 (I): H 8.236 8.236 8.077 0.159 RESID 27 (I): N 123.026 123.026 120.500 2.526 RESID 27 (I): HA 3.548 3.548 3.625 -0.077 RESID 27 (I): C 177.205 177.205 177.787 -0.582 RESID 27 (I): CA 65.539 65.539 65.871 -0.331 RESID 27 (I): CB 36.861 36.861 37.908 -1.047 RESID 27 (I): H 8.672 8.672 8.335 0.337 RESID 28 (L): N 120.208 120.208 119.651 0.557 RESID 28 (L): HA 3.967 3.967 3.873 0.094 RESID 28 (L): C 178.275 178.275 178.945 -0.670 RESID 28 (L): CA 57.711 57.711 58.065 -0.354 RESID 28 (L): CB 40.858 40.858 41.411 -0.553 RESID 28 (L): H 8.700 8.700 8.041 0.659 RESID 29 (R): N 117.024 117.024 119.493 -2.469 RESID 29 (R): HA 3.992 3.992 4.024 -0.032 RESID 29 (R): C 177.555 177.555 178.589 -1.034 RESID 29 (R): CA 58.169 58.169 59.700 -1.531 RESID 29 (R): CB 29.514 29.514 30.202 -0.688 RESID 29 (R): H 8.401 8.401 8.603 -0.202 RESID 30 (T): N 115.290 115.290 115.615 -0.325 RESID 30 (T): HA 3.989 3.989 4.091 -0.102 RESID 30 (T): C 175.667 175.667 176.140 -0.473 RESID 30 (T): CA 65.901 65.901 66.269 -0.368 RESID 30 (T): CB 68.152 68.152 68.898 -0.746 RESID 30 (T): H 7.920 7.920 8.197 -0.277 RESID 31 (V): N 120.275 120.275 120.543 -0.268 RESID 31 (V): HA 3.796 3.796 3.877 -0.081 RESID 31 (V): C 176.518 176.518 177.069 -0.551 RESID 31 (V): CA 64.691 64.691 65.244 -0.553 RESID 31 (V): CB 31.135 31.135 31.876 -0.741 RESID 31 (V): H 8.296 8.296 7.974 0.322 RESID 32 (K): N 120.070 120.070 120.756 -0.686 RESID 32 (K): HA 4.146 4.146 3.974 0.172 RESID 32 (K): C 177.183 177.183 178.833 -1.650 RESID 32 (K): CA 57.363 57.363 59.253 -1.890 RESID 32 (K): CB 31.916 31.916 32.303 -0.387 RESID 32 (K): H 8.028 8.028 8.126 -0.098 RESID 33 (R): N 119.397 119.397 116.985 2.412 RESID 33 (R): HA 4.225 4.225 4.316 -0.091 RESID 33 (R): C 176.780 176.780 175.750 1.030 RESID 33 (R): CA 56.612 56.612 56.267 0.345 RESID 33 (R): CB 29.738 29.738 29.742 -0.004 RESID 33 (R): H 7.862 7.862 7.602 0.260 RESID 34 (A): N 123.007 123.007 120.256 2.751 RESID 34 (A): HA 4.277 4.277 4.558 -0.281 RESID 34 (A): C 177.085 177.085 176.576 0.509 RESID 34 (A): CA 52.589 52.589 51.908 0.681 RESID 34 (A): CB 18.354 18.354 20.397 -2.043 RESID 34 (A): H 8.083 8.083 7.998 0.085 RESID 35 (N): N 116.331 116.331 118.801 -2.470 RESID 35 (N): HA 4.735 4.735 4.948 -0.213 RESID 35 (N): C 174.979 174.979 174.803 0.176 RESID 35 (N): CA 52.886 52.886 52.864 0.022 RESID 35 (N): CB 38.827 38.827 41.436 -2.609 RESID 35 (N): H 8.042 8.042 7.959 0.083 RESID 36 (G): N 108.491 108.491 109.564 -1.073 RESID 36 (G): C 173.211 173.211 173.908 -0.697 RESID 36 (G): CA 44.953 44.953 45.163 -0.210 RESID 36 (G): H 8.063 8.063 8.656 -0.593 N HA C CA CB H RESID 3 (T): -1.288 0.088 -1.975 -2.435 -0.179 -0.194 RESID 4 (N): 1.113 0.202 -1.308 -1.686 -0.180 -0.391 RESID 5 (L): 1.086 0.177 -1.793 -0.586 -0.280 0.313 RESID 6 (E): -1.023 -0.342 -2.090 0.252 -1.339 0.106 RESID 7 (I): -2.431 -0.011 -1.092 -0.605 -0.701 -0.177 RESID 8 (I): -0.978 0.151 -0.398 -1.527 -1.199 -0.027 RESID 9 (I): -0.301 0.046 1.538 -0.327 -1.183 0.559 RESID 10 (L): 3.085 0.072 -1.522 0.082 -0.469 -0.064 RESID 11 (E): -1.047 -0.112 -1.568 -0.587 -1.434 0.242 RESID 12 (G): -2.067 ----- -1.512 -0.089 ----- 0.909 RESID 13 (T): -1.881 -0.010 -1.558 0.687 -0.195 0.813 RESID 14 (A): -1.792 -0.165 -1.357 -0.422 -0.782 -0.107 RESID 15 (V): -1.363 -0.145 -1.316 0.874 -0.252 0.294 RESID 16 (I): -2.325 0.245 -0.393 -0.808 -0.579 -0.437 RESID 17 (A): -0.806 -0.295 -1.780 -0.033 -0.831 0.309 RESID 18 (M): -2.376 0.057 -1.482 -0.989 -0.636 0.313 RESID 19 (F): -0.686 -0.188 -2.025 0.033 -0.143 0.217 RESID 20 (F): 0.424 -0.198 ----- 0.782 -0.047 -0.698 RESID 21 (W): -1.758 -0.034 ----- ----- ----- 0.458 RESID 22 (L): -1.798 -0.112 -1.114 -0.705 -0.935 -0.058 RESID 23 (L): -0.735 -0.048 -1.396 -0.604 -0.691 -0.331 RESID 24 (L): -0.425 -0.183 -0.463 -0.588 -0.921 0.090 RESID 25 (V): -1.220 -0.036 -0.982 0.336 -0.516 0.731 RESID 26 (I): -1.338 -0.013 0.561 -1.167 -0.859 0.159 RESID 27 (I): 2.526 -0.077 -0.582 -0.331 -1.047 0.337 RESID 28 (L): 0.557 0.094 -0.670 -0.354 -0.553 0.659 RESID 29 (R): -2.469 -0.032 -1.034 -1.531 -0.688 -0.202 RESID 30 (T): -0.325 -0.102 -0.473 -0.368 -0.746 -0.277 RESID 31 (V): -0.268 -0.081 -0.551 -0.553 -0.741 0.322 RESID 32 (K): -0.686 0.172 -1.650 -1.890 -0.387 -0.098 RESID 33 (R): 2.412 -0.091 1.030 0.345 -0.004 0.260 RESID 34 (A): 2.751 -0.281 0.509 0.681 -2.043 0.085 RESID 35 (N): -2.470 -0.213 0.176 0.022 -2.609 0.083 RESID 36 (G): -1.073 ----- -0.697 -0.210 ----- -0.593 DATA CS_STAT_INFO N RMS: 1.650 ppm Count: 35 Average Difference: 0.550 +/- 1.579 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 37 Average Difference: 0.052 +/- 0.142 ppm DATA CS_STAT_INFO C RMS: 1.303 ppm Count: 33 Average Difference: 0.944 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 34 Average Difference: 0.442 +/- 0.774 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 32 Average Difference: 0.724 +/- 0.575 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 35 Average Difference: -0.108 +/- 0.381 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.638 121.638 120.467 1.171 RESID 2 (K): HA 4.158 4.158 4.206 -0.048 RESID 2 (K): C 176.441 176.441 178.207 -1.766 RESID 2 (K): CA 57.601 57.601 58.058 -0.457 RESID 2 (K): CB 32.121 32.121 32.366 -0.245 RESID 2 (K): H 8.417 8.417 8.066 0.351 RESID 3 (T): N 114.230 114.230 115.611 -1.381 RESID 3 (T): HA 4.123 4.123 4.121 0.002 RESID 3 (T): C 174.346 174.346 176.232 -1.886 RESID 3 (T): CA 63.394 63.394 65.620 -2.226 RESID 3 (T): CB 68.478 68.478 68.192 0.286 RESID 3 (T): H 7.990 7.990 8.312 -0.322 RESID 4 (N): N 120.011 120.011 118.923 1.088 RESID 4 (N): HA 4.613 4.613 4.401 0.212 RESID 4 (N): C 176.190 176.190 177.529 -1.339 RESID 4 (N): CA 54.387 54.387 56.084 -1.697 RESID 4 (N): CB 37.862 37.862 38.025 -0.163 RESID 4 (N): H 8.081 8.081 8.328 -0.247 RESID 5 (L): N 121.330 121.330 120.372 0.958 RESID 5 (L): HA 4.066 4.066 3.889 0.177 RESID 5 (L): C 177.336 177.336 179.082 -1.746 RESID 5 (L): CA 57.390 57.390 58.070 -0.680 RESID 5 (L): CB 41.266 41.266 41.660 -0.394 RESID 5 (L): H 8.267 8.267 8.335 -0.068 RESID 6 (E): N 116.966 116.966 118.085 -1.119 RESID 6 (E): HA 3.745 3.745 4.081 -0.336 RESID 6 (E): C 176.943 176.943 179.037 -2.094 RESID 6 (E): CA 59.511 59.511 59.276 0.235 RESID 6 (E): CB 27.497 27.497 28.851 -1.354 RESID 6 (E): H 8.243 8.243 8.127 0.116 RESID 7 (I): N 117.410 117.410 119.869 -2.459 RESID 7 (I): HA 3.716 3.716 3.726 -0.010 RESID 7 (I): C 176.932 176.932 177.994 -1.062 RESID 7 (I): CA 64.027 64.027 64.680 -0.653 RESID 7 (I): CB 36.758 36.758 37.475 -0.717 RESID 7 (I): H 7.776 7.776 8.024 -0.248 RESID 8 (I): N 120.195 120.195 121.065 -0.870 RESID 8 (I): HA 3.873 3.873 3.724 0.149 RESID 8 (I): C 177.565 177.565 177.938 -0.373 RESID 8 (I): CA 64.395 64.395 65.786 -1.391 RESID 8 (I): CB 36.982 36.982 38.095 -1.113 RESID 8 (I): H 7.775 7.775 7.728 0.047 RESID 9 (I): N 119.224 119.224 119.373 -0.149 RESID 9 (I): HA 3.769 3.769 3.778 -0.009 RESID 9 (I): C 178.886 178.886 177.975 0.911 RESID 9 (I): CA 64.384 64.384 64.785 -0.401 RESID 9 (I): CB 36.685 36.685 37.615 -0.930 RESID 9 (I): H 8.251 8.251 7.679 0.572 RESID 10 (L): N 123.325 123.325 120.911 2.414 RESID 10 (L): HA 4.067 4.067 4.034 0.033 RESID 10 (L): C 177.675 177.675 178.932 -1.257 RESID 10 (L): CA 58.240 58.240 57.980 0.260 RESID 10 (L): CB 41.314 41.314 41.780 -0.466 RESID 10 (L): H 8.324 8.324 8.457 -0.133 RESID 11 (E): N 117.683 117.683 118.835 -1.152 RESID 11 (E): HA 3.873 3.873 3.984 -0.111 RESID 11 (E): C 177.653 177.653 179.206 -1.553 RESID 11 (E): CA 59.253 59.253 59.897 -0.644 RESID 11 (E): CB 27.731 27.731 29.180 -1.449 RESID 11 (E): H 8.813 8.813 8.584 0.229 RESID 12 (G): N 105.086 105.086 106.962 -1.876 RESID 12 (G): C 174.335 174.335 176.000 -1.665 RESID 12 (G): CA 46.866 46.866 47.061 -0.195 RESID 12 (G): H 8.982 8.982 8.064 0.918 RESID 13 (T): N 117.460 117.460 119.396 -1.936 RESID 13 (T): HA 3.807 3.807 3.770 0.037 RESID 13 (T): C 174.935 174.935 176.479 -1.544 RESID 13 (T): CA 67.282 67.282 66.827 0.455 RESID 13 (T): CB 68.420 68.420 68.468 -0.048 RESID 13 (T): H 8.390 8.390 7.548 0.842 RESID 14 (A): N 123.171 123.171 124.518 -1.347 RESID 14 (A): HA 3.934 3.934 4.131 -0.197 RESID 14 (A): C 178.067 178.067 179.251 -1.184 RESID 14 (A): CA 54.902 54.902 55.212 -0.310 RESID 14 (A): CB 17.380 17.380 18.107 -0.727 RESID 14 (A): H 8.038 8.038 8.090 -0.052 RESID 15 (V): N 116.350 116.350 117.744 -1.394 RESID 15 (V): HA 3.543 3.543 3.680 -0.137 RESID 15 (V): C 176.683 176.683 178.001 -1.318 RESID 15 (V): CA 66.397 66.397 65.542 0.855 RESID 15 (V): CB 30.720 30.720 30.949 -0.229 RESID 15 (V): H 7.806 7.806 7.524 0.282 RESID 16 (I): N 119.033 119.033 121.383 -2.350 RESID 16 (I): HA 3.578 3.578 3.506 0.072 RESID 16 (I): C 176.725 176.725 177.013 -0.288 RESID 16 (I): CA 64.497 64.497 65.417 -0.920 RESID 16 (I): CB 36.631 36.631 37.262 -0.631 RESID 16 (I): H 7.888 7.888 8.305 -0.417 RESID 17 (A): N 121.070 121.070 121.736 -0.666 RESID 17 (A): HA 3.755 3.755 3.529 0.226 RESID 17 (A): C 178.412 178.412 179.782 -1.370 RESID 17 (A): CA 55.117 55.117 54.894 0.223 RESID 17 (A): CB 17.292 17.292 17.982 -0.690 RESID 17 (A): H 8.339 8.339 7.874 0.465 RESID 18 (M): N 115.503 115.503 117.873 -2.370 RESID 18 (M): HA 4.197 4.197 4.301 -0.104 RESID 18 (M): C 177.183 177.183 178.526 -1.343 RESID 18 (M): CA 58.472 58.472 59.614 -1.142 RESID 18 (M): CB 32.163 32.163 32.893 -0.730 RESID 18 (M): H 8.083 8.083 7.741 0.342 RESID 19 (F): N 118.667 118.667 118.793 -0.126 RESID 19 (F): HA 4.108 4.108 4.283 -0.175 RESID 19 (F): C 176.162 176.162 178.442 -2.280 RESID 19 (F): CA 60.891 60.891 60.288 0.603 RESID 19 (F): CB 38.120 38.120 38.128 -0.008 RESID 19 (F): H 8.360 8.360 8.148 0.212 RESID 20 (F): N 118.069 118.069 118.813 -0.744 RESID 20 (F): HA 4.007 4.007 4.236 -0.229 RESID 20 (F): CA 61.188 61.188 61.364 -0.176 RESID 20 (F): CB 38.062 38.062 37.837 0.225 RESID 20 (F): H 8.405 8.405 8.749 -0.344 RESID 21 (W): N 119.005 119.005 120.216 -1.211 RESID 21 (W): HA 4.331 4.331 4.425 -0.094 RESID 21 (W): H 8.406 8.406 7.770 0.636 RESID 22 (L): N 118.489 118.489 120.212 -1.723 RESID 22 (L): HA 3.810 3.810 3.941 -0.131 RESID 22 (L): C 177.893 177.893 178.929 -1.036 RESID 22 (L): CA 57.546 57.546 58.245 -0.699 RESID 22 (L): CB 40.825 40.825 42.057 -1.232 RESID 22 (L): H 8.161 8.161 8.890 -0.729 RESID 23 (L): N 118.413 118.413 118.190 0.223 RESID 23 (L): HA 3.799 3.799 4.006 -0.207 RESID 23 (L): C 177.849 177.849 178.343 -0.494 RESID 23 (L): CA 57.459 57.459 58.095 -0.636 RESID 23 (L): CB 40.810 40.810 41.020 -0.210 RESID 23 (L): H 8.125 8.125 7.944 0.181 RESID 24 (L): N 118.214 118.214 120.044 -1.830 RESID 24 (L): HA 3.762 3.762 4.015 -0.253 RESID 24 (L): C 178.031 178.031 178.703 -0.672 RESID 24 (L): CA 57.671 57.671 58.075 -0.404 RESID 24 (L): CB 40.703 40.703 41.946 -1.243 RESID 24 (L): H 8.136 8.136 7.793 0.343 RESID 25 (V): N 118.045 118.045 118.956 -0.911 RESID 25 (V): HA 3.480 3.480 3.770 -0.290 RESID 25 (V): C 177.205 177.205 178.146 -0.941 RESID 25 (V): CA 66.663 66.663 66.338 0.325 RESID 25 (V): CB 30.678 30.678 31.376 -0.698 RESID 25 (V): H 8.070 8.070 7.722 0.348 RESID 26 (I): N 119.465 119.465 121.604 -2.139 RESID 26 (I): HA 3.600 3.600 3.642 -0.042 RESID 26 (I): C 178.973 178.973 178.061 0.912 RESID 26 (I): CA 64.732 64.732 65.920 -1.188 RESID 26 (I): CB 36.875 36.875 37.940 -1.065 RESID 26 (I): H 8.236 8.236 7.705 0.531 RESID 27 (I): N 123.026 123.026 120.285 2.741 RESID 27 (I): HA 3.548 3.548 3.684 -0.136 RESID 27 (I): C 177.205 177.205 177.983 -0.778 RESID 27 (I): CA 65.539 65.539 65.764 -0.225 RESID 27 (I): CB 36.861 36.861 37.934 -1.073 RESID 27 (I): H 8.672 8.672 8.170 0.502 RESID 28 (L): N 120.208 120.208 119.636 0.572 RESID 28 (L): HA 3.967 3.967 3.971 -0.004 RESID 28 (L): C 178.275 178.275 178.800 -0.525 RESID 28 (L): CA 57.711 57.711 58.055 -0.344 RESID 28 (L): CB 40.858 40.858 41.462 -0.604 RESID 28 (L): H 8.700 8.700 7.977 0.723 RESID 29 (R): N 117.024 117.024 119.611 -2.587 RESID 29 (R): HA 3.992 3.992 4.038 -0.046 RESID 29 (R): C 177.555 177.555 178.475 -0.920 RESID 29 (R): CA 58.169 58.169 59.825 -1.657 RESID 29 (R): CB 29.514 29.514 30.260 -0.746 RESID 29 (R): H 8.401 8.401 8.519 -0.118 RESID 30 (T): N 115.290 115.290 115.477 -0.187 RESID 30 (T): HA 3.989 3.989 4.042 -0.053 RESID 30 (T): C 175.667 175.667 176.300 -0.633 RESID 30 (T): CA 65.901 65.901 66.628 -0.727 RESID 30 (T): CB 68.152 68.152 68.773 -0.621 RESID 30 (T): H 7.920 7.920 8.252 -0.332 RESID 31 (V): N 120.275 120.275 120.100 0.175 RESID 31 (V): HA 3.796 3.796 3.760 0.036 RESID 31 (V): C 176.518 176.518 177.455 -0.937 RESID 31 (V): CA 64.691 64.691 65.803 -1.112 RESID 31 (V): CB 31.135 31.135 31.672 -0.537 RESID 31 (V): H 8.296 8.296 7.813 0.483 RESID 32 (K): N 120.070 120.070 120.386 -0.316 RESID 32 (K): HA 4.146 4.146 4.004 0.142 RESID 32 (K): C 177.183 177.183 179.007 -1.824 RESID 32 (K): CA 57.363 57.363 58.572 -1.208 RESID 32 (K): CB 31.916 31.916 32.209 -0.293 RESID 32 (K): H 8.028 8.028 7.850 0.178 RESID 33 (R): N 119.397 119.397 116.869 2.528 RESID 33 (R): HA 4.225 4.225 4.362 -0.137 RESID 33 (R): C 176.780 176.780 175.851 0.929 RESID 33 (R): CA 56.612 56.612 55.582 1.030 RESID 33 (R): CB 29.738 29.738 29.017 0.721 RESID 33 (R): H 7.862 7.862 7.767 0.095 RESID 34 (A): N 123.007 123.007 121.125 1.882 RESID 34 (A): HA 4.277 4.277 4.497 -0.220 RESID 34 (A): C 177.085 177.085 176.770 0.315 RESID 34 (A): CA 52.589 52.589 51.832 0.757 RESID 34 (A): CB 18.354 18.354 20.492 -2.138 RESID 34 (A): H 8.083 8.083 7.867 0.216 RESID 35 (N): N 116.331 116.331 119.068 -2.737 RESID 35 (N): HA 4.735 4.735 4.733 0.002 RESID 35 (N): C 174.979 174.979 176.582 -1.603 RESID 35 (N): CA 52.886 52.886 53.405 -0.519 RESID 35 (N): CB 38.827 38.827 39.051 -0.224 RESID 35 (N): H 8.042 8.042 7.698 0.344 RESID 36 (G): N 108.491 108.491 112.307 -3.816 RESID 36 (G): C 173.211 173.211 174.467 -1.256 RESID 36 (G): CA 44.953 44.953 44.744 0.209 RESID 36 (G): H 8.063 8.063 8.718 -0.655 N HA C CA CB H RESID 3 (T): -1.381 0.002 -1.886 -2.226 0.286 -0.322 RESID 4 (N): 1.088 0.212 -1.339 -1.697 -0.163 -0.247 RESID 5 (L): 0.958 0.177 -1.746 -0.680 -0.394 -0.068 RESID 6 (E): -1.119 -0.336 -2.094 0.235 -1.354 0.116 RESID 7 (I): -2.459 -0.010 -1.062 -0.653 -0.717 -0.248 RESID 8 (I): -0.870 0.149 -0.373 -1.391 -1.113 0.047 RESID 9 (I): -0.149 -0.009 0.911 -0.401 -0.930 0.572 RESID 10 (L): 2.414 0.033 -1.257 0.260 -0.466 -0.133 RESID 11 (E): -1.152 -0.111 -1.553 -0.644 -1.449 0.229 RESID 12 (G): -1.876 ----- -1.665 -0.195 ----- 0.918 RESID 13 (T): -1.936 0.037 -1.544 0.455 -0.048 0.842 RESID 14 (A): -1.347 -0.197 -1.184 -0.310 -0.727 -0.052 RESID 15 (V): -1.394 -0.137 -1.318 0.855 -0.229 0.282 RESID 16 (I): -2.350 0.072 -0.288 -0.920 -0.631 -0.417 RESID 17 (A): -0.666 0.226 -1.370 0.223 -0.690 0.465 RESID 18 (M): -2.370 -0.104 -1.343 -1.142 -0.730 0.342 RESID 19 (F): -0.126 -0.175 -2.280 0.603 -0.008 0.212 RESID 20 (F): -0.744 -0.229 ----- -0.176 0.225 -0.344 RESID 21 (W): -1.211 -0.094 ----- ----- ----- 0.636 RESID 22 (L): -1.723 -0.131 -1.036 -0.699 -1.232 -0.729 RESID 23 (L): 0.223 -0.207 -0.494 -0.636 -0.210 0.181 RESID 24 (L): -1.830 -0.253 -0.672 -0.404 -1.243 0.343 RESID 25 (V): -0.911 -0.290 -0.941 0.325 -0.698 0.348 RESID 26 (I): -2.139 -0.042 0.912 -1.188 -1.065 0.531 RESID 27 (I): 2.741 -0.136 -0.778 -0.225 -1.073 0.502 RESID 28 (L): 0.572 -0.004 -0.525 -0.344 -0.604 0.723 RESID 29 (R): -2.587 -0.046 -0.920 -1.657 -0.746 -0.118 RESID 30 (T): -0.187 -0.053 -0.633 -0.727 -0.621 -0.332 RESID 31 (V): 0.175 0.036 -0.937 -1.112 -0.537 0.483 RESID 32 (K): -0.316 0.142 -1.824 -1.208 -0.293 0.178 RESID 33 (R): 2.528 -0.137 0.929 1.030 0.721 0.095 RESID 34 (A): 1.882 -0.220 0.315 0.757 -2.138 0.216 RESID 35 (N): -2.737 0.002 -1.603 -0.519 -0.224 0.344 RESID 36 (G): -3.816 ----- -1.256 0.209 ----- -0.655 DATA CS_STAT_INFO N RMS: 1.721 ppm Count: 35 Average Difference: 0.676 +/- 1.606 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 37 Average Difference: 0.037 +/- 0.155 ppm DATA CS_STAT_INFO C RMS: 1.281 ppm Count: 33 Average Difference: 0.988 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 34 Average Difference: 0.431 +/- 0.770 ppm DATA CS_STAT_INFO CB RMS: 0.826 ppm Count: 32 Average Difference: 0.605 +/- 0.572 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 35 Average Difference: -0.151 +/- 0.403 ppm