For BMRB entry 18083: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.544 -0.203 RESID 14 (P): C 176.264 176.264 176.360 -0.096 RESID 14 (P): CA 62.203 62.203 62.443 -0.240 RESID 14 (P): CB 32.470 32.470 32.523 -0.053 RESID 15 (Q): N 122.142 122.142 120.044 2.098 RESID 15 (Q): HA 4.265 4.265 4.449 -0.184 RESID 15 (Q): C 177.279 177.279 176.352 0.927 RESID 15 (Q): CA 55.947 55.947 55.239 0.708 RESID 15 (Q): CB 27.801 27.801 29.086 -1.285 RESID 15 (Q): H 8.370 8.370 8.214 0.156 RESID 16 (G): N 109.233 109.233 107.423 1.810 RESID 16 (G): C 172.944 172.944 174.595 -1.651 RESID 16 (G): CA 45.444 45.444 44.168 1.276 RESID 16 (G): H 8.149 8.149 8.349 -0.200 RESID 17 (I): N 116.996 116.996 117.026 -0.030 RESID 17 (I): HA 3.907 3.907 4.266 -0.359 RESID 17 (I): C 175.595 175.595 175.911 -0.316 RESID 17 (I): CA 61.777 61.777 61.152 0.625 RESID 17 (I): CB 39.074 39.074 38.640 0.434 RESID 17 (I): H 8.196 8.196 8.008 0.188 RESID 18 (A): N 125.626 125.626 128.195 -2.569 RESID 18 (A): HA 4.278 4.278 4.292 -0.014 RESID 18 (A): C 179.567 179.567 177.921 1.646 RESID 18 (A): CA 52.430 52.430 51.976 0.454 RESID 18 (A): CB 19.286 19.286 19.289 -0.003 RESID 18 (A): H 8.109 8.109 8.248 -0.139 RESID 19 (G): N 105.179 105.179 110.404 -5.225 RESID 19 (G): C 173.364 173.364 174.237 -0.873 RESID 19 (G): CA 44.753 44.753 44.738 0.015 RESID 19 (G): H 8.265 8.265 8.298 -0.033 RESID 20 (Q): N 119.272 119.272 119.863 -0.591 RESID 20 (Q): HA 4.052 4.052 4.199 -0.147 RESID 20 (Q): C 175.541 175.541 176.472 -0.931 RESID 20 (Q): CA 55.492 55.492 55.984 -0.492 RESID 20 (Q): CB 30.287 30.287 29.687 0.600 RESID 20 (Q): H 8.213 8.213 8.363 -0.150 RESID 21 (R): N 123.788 123.788 122.541 1.247 RESID 21 (R): HA 4.209 4.209 4.260 -0.051 RESID 21 (R): C 177.313 177.313 177.469 -0.156 RESID 21 (R): CA 56.941 56.941 56.259 0.682 RESID 21 (R): CB 30.666 30.666 30.433 0.233 RESID 21 (R): H 8.356 8.356 8.501 -0.145 RESID 22 (G): N 109.946 109.946 111.490 -1.544 RESID 22 (G): C 173.066 173.066 174.511 -1.445 RESID 22 (G): CA 45.390 45.390 44.422 0.968 RESID 22 (G): H 8.304 8.304 8.320 -0.016 RESID 23 (V): N 118.403 118.403 121.420 -3.017 RESID 23 (V): HA 3.863 3.863 4.040 -0.177 RESID 23 (V): C 174.942 174.942 176.044 -1.102 RESID 23 (V): CA 62.234 62.234 61.301 0.933 RESID 23 (V): CB 32.887 32.887 32.683 0.204 RESID 23 (V): H 8.327 8.327 7.955 0.372 RESID 24 (V): N 122.964 122.964 120.768 2.196 RESID 24 (V): HA 3.864 3.864 4.147 -0.283 RESID 24 (V): C 175.484 175.484 176.603 -1.119 RESID 24 (V): CA 62.544 62.544 63.160 -0.616 RESID 24 (V): CB 32.211 32.211 32.185 0.026 RESID 24 (V): H 7.500 7.500 8.182 -0.682 RESID 25 (G): N 108.148 108.148 112.551 -4.403 RESID 25 (G): C 172.638 172.638 173.859 -1.221 RESID 25 (G): CA 45.200 45.200 45.083 0.117 RESID 25 (G): H 7.889 7.889 8.248 -0.359 RESID 26 (L): N 117.641 117.641 122.630 -4.989 RESID 26 (L): HA 4.156 4.156 4.699 -0.543 RESID 26 (L): C 175.230 175.230 176.104 -0.874 RESID 26 (L): CA 53.755 53.755 53.740 0.015 RESID 26 (L): CB 41.104 41.104 42.226 -1.122 RESID 26 (L): H 7.940 7.940 8.645 -0.705 N HA C CA CB H RESID 15 (Q): 2.098 -0.184 0.927 0.708 -1.285 0.156 RESID 16 (G): 1.810 ----- -1.651 1.276 ----- -0.200 RESID 17 (I): -0.030 -0.359 -0.316 0.625 0.434 0.188 RESID 18 (A): -2.569 -0.014 1.646 0.454 -0.003 -0.139 RESID 19 (G): -5.225 ----- -0.873 0.015 ----- -0.033 RESID 20 (Q): -0.591 -0.147 -0.931 -0.492 0.600 -0.150 RESID 21 (R): 1.247 -0.051 -0.156 0.682 0.233 -0.145 RESID 22 (G): -1.544 ----- -1.445 0.968 ----- -0.016 RESID 23 (V): -3.017 -0.177 -1.102 0.933 0.204 0.372 RESID 24 (V): 2.196 -0.283 -1.119 -0.616 0.026 -0.682 RESID 25 (G): -4.403 ----- -1.221 0.117 ----- -0.359 RESID 26 (L): -4.989 -0.543 -0.874 0.015 -1.122 -0.705 DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 36 Average Difference: 1.235 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 27 Average Difference: 0.219 +/- 0.150 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 39 Average Difference: 0.500 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 0.635 ppm Count: 39 Average Difference: -0.332 +/- 0.548 ppm DATA CS_STAT_INFO CB RMS: 0.592 ppm Count: 27 Average Difference: 0.024 +/- 0.603 ppm DATA CS_STAT_INFO HN RMS: 0.300 ppm Count: 36 Average Difference: 0.131 +/- 0.274 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.587 -0.246 RESID 14 (P): C 176.264 176.264 176.740 -0.476 RESID 14 (P): CA 62.203 62.203 62.371 -0.168 RESID 14 (P): CB 32.470 32.470 32.481 -0.011 RESID 15 (Q): N 122.142 122.142 120.492 1.650 RESID 15 (Q): HA 4.265 4.265 4.343 -0.078 RESID 15 (Q): C 177.279 177.279 176.102 1.177 RESID 15 (Q): CA 55.947 55.947 55.505 0.441 RESID 15 (Q): CB 27.801 27.801 28.740 -0.939 RESID 15 (Q): H 8.370 8.370 8.322 0.048 RESID 16 (G): N 109.233 109.233 107.312 1.921 RESID 16 (G): C 172.944 172.944 174.675 -1.731 RESID 16 (G): CA 45.444 45.444 44.300 1.144 RESID 16 (G): H 8.149 8.149 8.274 -0.125 RESID 17 (I): N 116.996 116.996 117.212 -0.216 RESID 17 (I): HA 3.907 3.907 4.278 -0.371 RESID 17 (I): C 175.595 175.595 176.019 -0.424 RESID 17 (I): CA 61.777 61.777 61.127 0.650 RESID 17 (I): CB 39.074 39.074 38.718 0.356 RESID 17 (I): H 8.196 8.196 8.010 0.186 RESID 18 (A): N 125.626 125.626 128.061 -2.435 RESID 18 (A): HA 4.278 4.278 4.262 0.016 RESID 18 (A): C 179.567 179.567 178.270 1.297 RESID 18 (A): CA 52.430 52.430 52.274 0.156 RESID 18 (A): CB 19.286 19.286 19.051 0.235 RESID 18 (A): H 8.109 8.109 8.167 -0.058 RESID 19 (G): N 105.179 105.179 108.257 -3.078 RESID 19 (G): C 173.364 173.364 174.642 -1.278 RESID 19 (G): CA 44.753 44.753 44.733 0.020 RESID 19 (G): H 8.265 8.265 8.290 -0.025 RESID 20 (Q): N 119.272 119.272 120.537 -1.265 RESID 20 (Q): HA 4.052 4.052 4.306 -0.254 RESID 20 (Q): C 175.541 175.541 176.855 -1.314 RESID 20 (Q): CA 55.492 55.492 55.273 0.219 RESID 20 (Q): CB 30.287 30.287 29.403 0.884 RESID 20 (Q): H 8.213 8.213 8.248 -0.035 RESID 21 (R): N 123.788 123.788 124.770 -0.982 RESID 21 (R): HA 4.209 4.209 4.132 0.077 RESID 21 (R): C 177.313 177.313 176.899 0.414 RESID 21 (R): CA 56.941 56.941 56.355 0.586 RESID 21 (R): CB 30.666 30.666 30.761 -0.095 RESID 21 (R): H 8.356 8.356 8.510 -0.154 RESID 22 (G): N 109.946 109.946 113.511 -3.565 RESID 22 (G): C 173.066 173.066 174.263 -1.197 RESID 22 (G): CA 45.390 45.390 44.162 1.228 RESID 22 (G): H 8.304 8.304 8.227 0.077 RESID 23 (V): N 118.403 118.403 118.445 -0.042 RESID 23 (V): HA 3.863 3.863 4.151 -0.288 RESID 23 (V): C 174.942 174.942 176.765 -1.823 RESID 23 (V): CA 62.234 62.234 61.507 0.727 RESID 23 (V): CB 32.887 32.887 32.505 0.382 RESID 23 (V): H 8.327 8.327 8.034 0.293 RESID 24 (V): N 122.964 122.964 120.886 2.078 RESID 24 (V): HA 3.864 3.864 4.119 -0.255 RESID 24 (V): C 175.484 175.484 176.598 -1.114 RESID 24 (V): CA 62.544 62.544 63.332 -0.788 RESID 24 (V): CB 32.211 32.211 32.242 -0.031 RESID 24 (V): H 7.500 7.500 7.967 -0.467 RESID 25 (G): N 108.148 108.148 112.244 -4.096 RESID 25 (G): C 172.638 172.638 173.419 -0.781 RESID 25 (G): CA 45.200 45.200 45.001 0.199 RESID 25 (G): H 7.889 7.889 8.248 -0.359 RESID 26 (L): N 117.641 117.641 120.961 -3.320 RESID 26 (L): HA 4.156 4.156 4.797 -0.641 RESID 26 (L): C 175.230 175.230 175.764 -0.534 RESID 26 (L): CA 53.755 53.755 53.636 0.119 RESID 26 (L): CB 41.104 41.104 43.549 -2.445 RESID 26 (L): H 7.940 7.940 8.657 -0.717 N HA C CA CB H RESID 15 (Q): 1.650 -0.078 1.177 0.441 -0.939 0.048 RESID 16 (G): 1.921 ----- -1.731 1.144 ----- -0.125 RESID 17 (I): -0.216 -0.371 -0.424 0.650 0.356 0.186 RESID 18 (A): -2.435 0.016 1.297 0.156 0.235 -0.058 RESID 19 (G): -3.078 ----- -1.278 0.020 ----- -0.025 RESID 20 (Q): -1.265 -0.254 -1.314 0.219 0.884 -0.035 RESID 21 (R): -0.982 0.077 0.414 0.586 -0.095 -0.154 RESID 22 (G): -3.565 ----- -1.197 1.228 ----- 0.077 RESID 23 (V): -0.042 -0.288 -1.823 0.727 0.382 0.293 RESID 24 (V): 2.078 -0.255 -1.114 -0.788 -0.031 -0.467 RESID 25 (G): -4.096 ----- -0.781 0.199 ----- -0.359 RESID 26 (L): -3.320 -0.641 -0.534 0.119 -2.445 -0.717 DATA CS_STAT_INFO N RMS: 2.317 ppm Count: 36 Average Difference: 1.096 +/- 2.070 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 27 Average Difference: 0.228 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 39 Average Difference: 0.544 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 0.607 ppm Count: 39 Average Difference: -0.339 +/- 0.511 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 27 Average Difference: 0.101 +/- 0.940 ppm DATA CS_STAT_INFO HN RMS: 0.253 ppm Count: 36 Average Difference: 0.099 +/- 0.236 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.568 -0.227 RESID 14 (P): C 176.264 176.264 176.422 -0.158 RESID 14 (P): CA 62.203 62.203 62.421 -0.218 RESID 14 (P): CB 32.470 32.470 32.306 0.164 RESID 15 (Q): N 122.142 122.142 120.231 1.911 RESID 15 (Q): HA 4.265 4.265 4.340 -0.075 RESID 15 (Q): C 177.279 177.279 176.304 0.975 RESID 15 (Q): CA 55.947 55.947 55.521 0.426 RESID 15 (Q): CB 27.801 27.801 29.054 -1.253 RESID 15 (Q): H 8.370 8.370 8.260 0.110 RESID 16 (G): N 109.233 109.233 107.151 2.082 RESID 16 (G): C 172.944 172.944 174.410 -1.466 RESID 16 (G): CA 45.444 45.444 44.055 1.389 RESID 16 (G): H 8.149 8.149 8.368 -0.219 RESID 17 (I): N 116.996 116.996 117.040 -0.044 RESID 17 (I): HA 3.907 3.907 4.266 -0.359 RESID 17 (I): C 175.595 175.595 175.776 -0.181 RESID 17 (I): CA 61.777 61.777 61.127 0.650 RESID 17 (I): CB 39.074 39.074 38.878 0.196 RESID 17 (I): H 8.196 8.196 8.039 0.157 RESID 18 (A): N 125.626 125.626 128.741 -3.115 RESID 18 (A): HA 4.278 4.278 4.290 -0.012 RESID 18 (A): C 179.567 179.567 178.153 1.414 RESID 18 (A): CA 52.430 52.430 52.159 0.271 RESID 18 (A): CB 19.286 19.286 19.099 0.187 RESID 18 (A): H 8.109 8.109 8.207 -0.098 RESID 19 (G): N 105.179 105.179 108.452 -3.273 RESID 19 (G): C 173.364 173.364 174.808 -1.444 RESID 19 (G): CA 44.753 44.753 44.525 0.228 RESID 19 (G): H 8.265 8.265 8.334 -0.069 RESID 20 (Q): N 119.272 119.272 120.650 -1.378 RESID 20 (Q): HA 4.052 4.052 4.269 -0.217 RESID 20 (Q): C 175.541 175.541 176.764 -1.223 RESID 20 (Q): CA 55.492 55.492 55.665 -0.173 RESID 20 (Q): CB 30.287 30.287 28.840 1.446 RESID 20 (Q): H 8.213 8.213 8.281 -0.068 RESID 21 (R): N 123.788 123.788 125.834 -2.046 RESID 21 (R): HA 4.209 4.209 4.298 -0.089 RESID 21 (R): C 177.313 177.313 176.919 0.394 RESID 21 (R): CA 56.941 56.941 56.319 0.622 RESID 21 (R): CB 30.666 30.666 30.925 -0.259 RESID 21 (R): H 8.356 8.356 8.325 0.031 RESID 22 (G): N 109.946 109.946 110.961 -1.015 RESID 22 (G): C 173.066 173.066 174.382 -1.316 RESID 22 (G): CA 45.390 45.390 44.202 1.188 RESID 22 (G): H 8.304 8.304 8.424 -0.120 RESID 23 (V): N 118.403 118.403 121.092 -2.689 RESID 23 (V): HA 3.863 3.863 3.927 -0.064 RESID 23 (V): C 174.942 174.942 177.088 -2.146 RESID 23 (V): CA 62.234 62.234 61.876 0.359 RESID 23 (V): CB 32.887 32.887 32.767 0.120 RESID 23 (V): H 8.327 8.327 8.110 0.217 RESID 24 (V): N 122.964 122.964 122.665 0.299 RESID 24 (V): HA 3.864 3.864 4.041 -0.177 RESID 24 (V): C 175.484 175.484 176.120 -0.636 RESID 24 (V): CA 62.544 62.544 62.822 -0.278 RESID 24 (V): CB 32.211 32.211 32.175 0.036 RESID 24 (V): H 7.500 7.500 8.113 -0.613 RESID 25 (G): N 108.148 108.148 112.134 -3.986 RESID 25 (G): C 172.638 172.638 173.356 -0.718 RESID 25 (G): CA 45.200 45.200 44.464 0.736 RESID 25 (G): H 7.889 7.889 8.741 -0.852 RESID 26 (L): N 117.641 117.641 121.283 -3.642 RESID 26 (L): HA 4.156 4.156 4.730 -0.574 RESID 26 (L): C 175.230 175.230 175.753 -0.523 RESID 26 (L): CA 53.755 53.755 53.297 0.458 RESID 26 (L): CB 41.104 41.104 43.566 -2.462 RESID 26 (L): H 7.940 7.940 8.695 -0.755 N HA C CA CB H RESID 15 (Q): 1.911 -0.075 0.975 0.426 -1.253 0.110 RESID 16 (G): 2.082 ----- -1.466 1.389 ----- -0.219 RESID 17 (I): -0.044 -0.359 -0.181 0.650 0.196 0.157 RESID 18 (A): -3.115 -0.012 1.414 0.271 0.187 -0.098 RESID 19 (G): -3.273 ----- -1.444 0.228 ----- -0.069 RESID 20 (Q): -1.378 -0.217 -1.223 -0.173 1.446 -0.068 RESID 21 (R): -2.046 -0.089 0.394 0.622 -0.259 0.031 RESID 22 (G): -1.015 ----- -1.316 1.188 ----- -0.120 RESID 23 (V): -2.689 -0.064 -2.146 0.359 0.120 0.217 RESID 24 (V): 0.299 -0.177 -0.636 -0.278 0.036 -0.613 RESID 25 (G): -3.986 ----- -0.718 0.736 ----- -0.852 RESID 26 (L): -3.642 -0.574 -0.523 0.458 -2.462 -0.755 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 36 Average Difference: 1.392 +/- 2.037 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 27 Average Difference: 0.200 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 39 Average Difference: 0.486 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 0.640 ppm Count: 39 Average Difference: -0.426 +/- 0.485 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 27 Average Difference: 0.119 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 36 Average Difference: 0.178 +/- 0.315 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.628 -0.287 RESID 14 (P): C 176.264 176.264 176.448 -0.184 RESID 14 (P): CA 62.203 62.203 62.461 -0.258 RESID 14 (P): CB 32.470 32.470 32.553 -0.083 RESID 15 (Q): N 122.142 122.142 119.794 2.348 RESID 15 (Q): HA 4.265 4.265 4.449 -0.184 RESID 15 (Q): C 177.279 177.279 176.305 0.974 RESID 15 (Q): CA 55.947 55.947 55.248 0.699 RESID 15 (Q): CB 27.801 27.801 28.777 -0.976 RESID 15 (Q): H 8.370 8.370 8.278 0.092 RESID 16 (G): N 109.233 109.233 107.535 1.698 RESID 16 (G): C 172.944 172.944 174.665 -1.721 RESID 16 (G): CA 45.444 45.444 44.283 1.161 RESID 16 (G): H 8.149 8.149 8.297 -0.148 RESID 17 (I): N 116.996 116.996 117.397 -0.401 RESID 17 (I): HA 3.907 3.907 4.263 -0.356 RESID 17 (I): C 175.595 175.595 175.801 -0.206 RESID 17 (I): CA 61.777 61.777 61.095 0.682 RESID 17 (I): CB 39.074 39.074 38.805 0.269 RESID 17 (I): H 8.196 8.196 8.052 0.144 RESID 18 (A): N 125.626 125.626 128.372 -2.746 RESID 18 (A): HA 4.278 4.278 4.272 0.006 RESID 18 (A): C 179.567 179.567 178.025 1.542 RESID 18 (A): CA 52.430 52.430 52.105 0.325 RESID 18 (A): CB 19.286 19.286 19.100 0.186 RESID 18 (A): H 8.109 8.109 8.213 -0.104 RESID 19 (G): N 105.179 105.179 108.889 -3.710 RESID 19 (G): C 173.364 173.364 174.748 -1.384 RESID 19 (G): CA 44.753 44.753 44.707 0.046 RESID 19 (G): H 8.265 8.265 8.379 -0.114 RESID 20 (Q): N 119.272 119.272 121.117 -1.845 RESID 20 (Q): HA 4.052 4.052 4.339 -0.287 RESID 20 (Q): C 175.541 175.541 176.818 -1.277 RESID 20 (Q): CA 55.492 55.492 55.420 0.072 RESID 20 (Q): CB 30.287 30.287 29.257 1.030 RESID 20 (Q): H 8.213 8.213 8.206 0.007 RESID 21 (R): N 123.788 123.788 124.679 -0.891 RESID 21 (R): HA 4.209 4.209 4.272 -0.063 RESID 21 (R): C 177.313 177.313 177.010 0.303 RESID 21 (R): CA 56.941 56.941 56.347 0.594 RESID 21 (R): CB 30.666 30.666 30.786 -0.120 RESID 21 (R): H 8.356 8.356 8.479 -0.123 RESID 22 (G): N 109.946 109.946 111.381 -1.435 RESID 22 (G): C 173.066 173.066 174.471 -1.405 RESID 22 (G): CA 45.390 45.390 44.478 0.912 RESID 22 (G): H 8.304 8.304 8.380 -0.076 RESID 23 (V): N 118.403 118.403 122.883 -4.480 RESID 23 (V): HA 3.863 3.863 3.931 -0.068 RESID 23 (V): C 174.942 174.942 177.030 -2.088 RESID 23 (V): CA 62.234 62.234 62.094 0.140 RESID 23 (V): CB 32.887 32.887 32.255 0.631 RESID 23 (V): H 8.327 8.327 8.158 0.169 RESID 24 (V): N 122.964 122.964 123.301 -0.337 RESID 24 (V): HA 3.864 3.864 4.041 -0.177 RESID 24 (V): C 175.484 175.484 176.705 -1.221 RESID 24 (V): CA 62.544 62.544 63.372 -0.828 RESID 24 (V): CB 32.211 32.211 32.245 -0.034 RESID 24 (V): H 7.500 7.500 7.990 -0.490 RESID 25 (G): N 108.148 108.148 113.271 -5.123 RESID 25 (G): C 172.638 172.638 173.507 -0.869 RESID 25 (G): CA 45.200 45.200 45.112 0.088 RESID 25 (G): H 7.889 7.889 8.296 -0.407 RESID 26 (L): N 117.641 117.641 121.220 -3.579 RESID 26 (L): HA 4.156 4.156 4.798 -0.642 RESID 26 (L): C 175.230 175.230 175.689 -0.459 RESID 26 (L): CA 53.755 53.755 53.548 0.207 RESID 26 (L): CB 41.104 41.104 43.549 -2.445 RESID 26 (L): H 7.940 7.940 8.647 -0.707 N HA C CA CB H RESID 15 (Q): 2.348 -0.184 0.974 0.699 -0.976 0.092 RESID 16 (G): 1.698 ----- -1.721 1.161 ----- -0.148 RESID 17 (I): -0.401 -0.356 -0.206 0.682 0.269 0.144 RESID 18 (A): -2.746 0.006 1.542 0.325 0.186 -0.104 RESID 19 (G): -3.710 ----- -1.384 0.046 ----- -0.114 RESID 20 (Q): -1.845 -0.287 -1.277 0.072 1.030 0.007 RESID 21 (R): -0.891 -0.063 0.303 0.594 -0.120 -0.123 RESID 22 (G): -1.435 ----- -1.405 0.912 ----- -0.076 RESID 23 (V): -4.480 -0.068 -2.088 0.140 0.631 0.169 RESID 24 (V): -0.337 -0.177 -1.221 -0.828 -0.034 -0.490 RESID 25 (G): -5.123 ----- -0.869 0.088 ----- -0.407 RESID 26 (L): -3.579 -0.642 -0.459 0.207 -2.445 -0.707 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 36 Average Difference: 1.692 +/- 2.351 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 27 Average Difference: 0.230 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 39 Average Difference: 0.560 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 0.596 ppm Count: 39 Average Difference: -0.286 +/- 0.530 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 27 Average Difference: 0.087 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.263 ppm Count: 36 Average Difference: 0.134 +/- 0.230 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.500 -0.159 RESID 14 (P): C 176.264 176.264 176.927 -0.663 RESID 14 (P): CA 62.203 62.203 62.291 -0.089 RESID 14 (P): CB 32.470 32.470 32.246 0.224 RESID 15 (Q): N 122.142 122.142 119.702 2.440 RESID 15 (Q): HA 4.265 4.265 4.281 -0.016 RESID 15 (Q): C 177.279 177.279 176.898 0.381 RESID 15 (Q): CA 55.947 55.947 55.943 0.004 RESID 15 (Q): CB 27.801 27.801 29.290 -1.489 RESID 15 (Q): H 8.370 8.370 8.433 -0.063 RESID 16 (G): N 109.233 109.233 107.443 1.790 RESID 16 (G): C 172.944 172.944 174.260 -1.316 RESID 16 (G): CA 45.444 45.444 44.227 1.217 RESID 16 (G): H 8.149 8.149 8.237 -0.088 RESID 17 (I): N 116.996 116.996 121.216 -4.220 RESID 17 (I): HA 3.907 3.907 4.047 -0.140 RESID 17 (I): C 175.595 175.595 176.599 -1.004 RESID 17 (I): CA 61.777 61.777 61.254 0.523 RESID 17 (I): CB 39.074 39.074 38.194 0.880 RESID 17 (I): H 8.196 8.196 8.153 0.043 RESID 18 (A): N 125.626 125.626 131.061 -5.435 RESID 18 (A): HA 4.278 4.278 4.221 0.057 RESID 18 (A): C 179.567 179.567 178.090 1.477 RESID 18 (A): CA 52.430 52.430 51.972 0.458 RESID 18 (A): CB 19.286 19.286 19.358 -0.072 RESID 18 (A): H 8.109 8.109 8.339 -0.230 RESID 19 (G): N 105.179 105.179 109.130 -3.951 RESID 19 (G): C 173.364 173.364 174.283 -0.919 RESID 19 (G): CA 44.753 44.753 44.425 0.328 RESID 19 (G): H 8.265 8.265 8.195 0.070 RESID 20 (Q): N 119.272 119.272 120.271 -0.999 RESID 20 (Q): HA 4.052 4.052 4.141 -0.089 RESID 20 (Q): C 175.541 175.541 176.612 -1.071 RESID 20 (Q): CA 55.492 55.492 55.753 -0.261 RESID 20 (Q): CB 30.287 30.287 27.985 2.302 RESID 20 (Q): H 8.213 8.213 8.435 -0.222 RESID 21 (R): N 123.788 123.788 125.619 -1.831 RESID 21 (R): HA 4.209 4.209 4.168 0.041 RESID 21 (R): C 177.313 177.313 176.898 0.415 RESID 21 (R): CA 56.941 56.941 56.124 0.817 RESID 21 (R): CB 30.666 30.666 31.012 -0.345 RESID 21 (R): H 8.356 8.356 8.391 -0.035 RESID 22 (G): N 109.946 109.946 112.864 -2.918 RESID 22 (G): C 173.066 173.066 174.272 -1.206 RESID 22 (G): CA 45.390 45.390 44.251 1.139 RESID 22 (G): H 8.304 8.304 8.232 0.072 RESID 23 (V): N 118.403 118.403 122.080 -3.677 RESID 23 (V): HA 3.863 3.863 4.017 -0.154 RESID 23 (V): C 174.942 174.942 176.559 -1.617 RESID 23 (V): CA 62.234 62.234 62.183 0.051 RESID 23 (V): CB 32.887 32.887 33.021 -0.134 RESID 23 (V): H 8.327 8.327 8.183 0.144 RESID 24 (V): N 122.964 122.964 123.419 -0.455 RESID 24 (V): HA 3.864 3.864 4.047 -0.183 RESID 24 (V): C 175.484 175.484 176.270 -0.786 RESID 24 (V): CA 62.544 62.544 63.216 -0.672 RESID 24 (V): CB 32.211 32.211 32.152 0.059 RESID 24 (V): H 7.500 7.500 7.979 -0.479 RESID 25 (G): N 108.148 108.148 111.987 -3.839 RESID 25 (G): C 172.638 172.638 173.583 -0.945 RESID 25 (G): CA 45.200 45.200 44.912 0.288 RESID 25 (G): H 7.889 7.889 8.322 -0.433 RESID 26 (L): N 117.641 117.641 121.236 -3.595 RESID 26 (L): HA 4.156 4.156 4.753 -0.597 RESID 26 (L): C 175.230 175.230 175.614 -0.384 RESID 26 (L): CA 53.755 53.755 53.241 0.514 RESID 26 (L): CB 41.104 41.104 43.776 -2.672 RESID 26 (L): H 7.940 7.940 8.680 -0.740 N HA C CA CB H RESID 15 (Q): 2.440 -0.016 0.381 0.004 -1.489 -0.063 RESID 16 (G): 1.790 ----- -1.316 1.217 ----- -0.088 RESID 17 (I): -4.220 -0.140 -1.004 0.523 0.880 0.043 RESID 18 (A): -5.435 0.057 1.477 0.458 -0.072 -0.230 RESID 19 (G): -3.951 ----- -0.919 0.328 ----- 0.070 RESID 20 (Q): -0.999 -0.089 -1.071 -0.261 2.302 -0.222 RESID 21 (R): -1.831 0.041 0.415 0.817 -0.345 -0.035 RESID 22 (G): -2.918 ----- -1.206 1.139 ----- 0.072 RESID 23 (V): -3.677 -0.154 -1.617 0.051 -0.134 0.144 RESID 24 (V): -0.455 -0.183 -0.786 -0.672 0.059 -0.479 RESID 25 (G): -3.839 ----- -0.945 0.288 ----- -0.433 RESID 26 (L): -3.595 -0.597 -0.384 0.514 -2.672 -0.740 DATA CS_STAT_INFO N RMS: 3.436 ppm Count: 36 Average Difference: 2.208 +/- 2.670 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 27 Average Difference: 0.139 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 39 Average Difference: 0.533 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 0.622 ppm Count: 39 Average Difference: -0.322 +/- 0.539 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 27 Average Difference: 0.055 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.275 ppm Count: 36 Average Difference: 0.151 +/- 0.233 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.536 -0.195 RESID 14 (P): C 176.264 176.264 176.626 -0.362 RESID 14 (P): CA 62.203 62.203 62.419 -0.216 RESID 14 (P): CB 32.470 32.470 32.221 0.249 RESID 15 (Q): N 122.142 122.142 120.789 1.353 RESID 15 (Q): HA 4.265 4.265 4.252 0.013 RESID 15 (Q): C 177.279 177.279 176.356 0.923 RESID 15 (Q): CA 55.947 55.947 55.662 0.285 RESID 15 (Q): CB 27.801 27.801 28.869 -1.068 RESID 15 (Q): H 8.370 8.370 8.307 0.063 RESID 16 (G): N 109.233 109.233 107.014 2.219 RESID 16 (G): C 172.944 172.944 174.385 -1.441 RESID 16 (G): CA 45.444 45.444 44.131 1.313 RESID 16 (G): H 8.149 8.149 8.251 -0.102 RESID 17 (I): N 116.996 116.996 120.471 -3.475 RESID 17 (I): HA 3.907 3.907 3.987 -0.080 RESID 17 (I): C 175.595 175.595 176.427 -0.832 RESID 17 (I): CA 61.777 61.777 61.099 0.678 RESID 17 (I): CB 39.074 39.074 38.398 0.676 RESID 17 (I): H 8.196 8.196 8.031 0.165 RESID 18 (A): N 125.626 125.626 130.240 -4.614 RESID 18 (A): HA 4.278 4.278 4.247 0.031 RESID 18 (A): C 179.567 179.567 177.873 1.694 RESID 18 (A): CA 52.430 52.430 51.899 0.531 RESID 18 (A): CB 19.286 19.286 19.249 0.037 RESID 18 (A): H 8.109 8.109 8.235 -0.126 RESID 19 (G): N 105.179 105.179 109.752 -4.573 RESID 19 (G): C 173.364 173.364 174.031 -0.667 RESID 19 (G): CA 44.753 44.753 44.591 0.162 RESID 19 (G): H 8.265 8.265 8.123 0.142 RESID 20 (Q): N 119.272 119.272 119.955 -0.683 RESID 20 (Q): HA 4.052 4.052 4.256 -0.204 RESID 20 (Q): C 175.541 175.541 176.227 -0.686 RESID 20 (Q): CA 55.492 55.492 55.556 -0.064 RESID 20 (Q): CB 30.287 30.287 28.459 1.829 RESID 20 (Q): H 8.213 8.213 8.463 -0.250 RESID 21 (R): N 123.788 123.788 126.041 -2.253 RESID 21 (R): HA 4.209 4.209 4.127 0.082 RESID 21 (R): C 177.313 177.313 176.907 0.406 RESID 21 (R): CA 56.941 56.941 56.173 0.768 RESID 21 (R): CB 30.666 30.666 30.769 -0.103 RESID 21 (R): H 8.356 8.356 8.530 -0.174 RESID 22 (G): N 109.946 109.946 113.433 -3.487 RESID 22 (G): C 173.066 173.066 174.397 -1.331 RESID 22 (G): CA 45.390 45.390 44.225 1.165 RESID 22 (G): H 8.304 8.304 8.228 0.076 RESID 23 (V): N 118.403 118.403 119.963 -1.560 RESID 23 (V): HA 3.863 3.863 3.982 -0.119 RESID 23 (V): C 174.942 174.942 176.551 -1.609 RESID 23 (V): CA 62.234 62.234 61.290 0.944 RESID 23 (V): CB 32.887 32.887 32.685 0.202 RESID 23 (V): H 8.327 8.327 7.937 0.390 RESID 24 (V): N 122.964 122.964 120.745 2.219 RESID 24 (V): HA 3.864 3.864 4.029 -0.165 RESID 24 (V): C 175.484 175.484 176.184 -0.700 RESID 24 (V): CA 62.544 62.544 63.087 -0.543 RESID 24 (V): CB 32.211 32.211 32.031 0.180 RESID 24 (V): H 7.500 7.500 8.124 -0.624 RESID 25 (G): N 108.148 108.148 112.381 -4.233 RESID 25 (G): C 172.638 172.638 173.383 -0.745 RESID 25 (G): CA 45.200 45.200 44.470 0.730 RESID 25 (G): H 7.889 7.889 8.741 -0.852 RESID 26 (L): N 117.641 117.641 121.328 -3.687 RESID 26 (L): HA 4.156 4.156 4.732 -0.576 RESID 26 (L): C 175.230 175.230 175.759 -0.529 RESID 26 (L): CA 53.755 53.755 53.311 0.444 RESID 26 (L): CB 41.104 41.104 43.562 -2.458 RESID 26 (L): H 7.940 7.940 8.695 -0.755 N HA C CA CB H RESID 15 (Q): 1.353 0.013 0.923 0.285 -1.068 0.063 RESID 16 (G): 2.219 ----- -1.441 1.313 ----- -0.102 RESID 17 (I): -3.475 -0.080 -0.832 0.678 0.676 0.165 RESID 18 (A): -4.614 0.031 1.694 0.531 0.037 -0.126 RESID 19 (G): -4.573 ----- -0.667 0.162 ----- 0.142 RESID 20 (Q): -0.683 -0.204 -0.686 -0.064 1.829 -0.250 RESID 21 (R): -2.253 0.082 0.406 0.768 -0.103 -0.174 RESID 22 (G): -3.487 ----- -1.331 1.165 ----- 0.076 RESID 23 (V): -1.560 -0.119 -1.609 0.944 0.202 0.390 RESID 24 (V): 2.219 -0.165 -0.700 -0.543 0.180 -0.624 RESID 25 (G): -4.233 ----- -0.745 0.730 ----- -0.852 RESID 26 (L): -3.687 -0.576 -0.529 0.444 -2.458 -0.755 DATA CS_STAT_INFO N RMS: 3.217 ppm Count: 36 Average Difference: 1.882 +/- 2.646 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 27 Average Difference: 0.136 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 39 Average Difference: 0.397 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 0.685 ppm Count: 39 Average Difference: -0.467 +/- 0.508 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 27 Average Difference: -0.033 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 36 Average Difference: 0.158 +/- 0.335 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.887 -0.546 RESID 14 (P): C 176.264 176.264 176.699 -0.435 RESID 14 (P): CA 62.203 62.203 62.748 -0.545 RESID 14 (P): CB 32.470 32.470 32.735 -0.265 RESID 15 (Q): N 122.142 122.142 119.924 2.218 RESID 15 (Q): HA 4.265 4.265 4.359 -0.094 RESID 15 (Q): C 177.279 177.279 176.332 0.947 RESID 15 (Q): CA 55.947 55.947 55.414 0.533 RESID 15 (Q): CB 27.801 27.801 28.358 -0.557 RESID 15 (Q): H 8.370 8.370 8.396 -0.026 RESID 16 (G): N 109.233 109.233 107.886 1.347 RESID 16 (G): C 172.944 172.944 174.381 -1.437 RESID 16 (G): CA 45.444 45.444 44.096 1.349 RESID 16 (G): H 8.149 8.149 8.240 -0.091 RESID 17 (I): N 116.996 116.996 120.302 -3.306 RESID 17 (I): HA 3.907 3.907 4.163 -0.256 RESID 17 (I): C 175.595 175.595 177.331 -1.736 RESID 17 (I): CA 61.777 61.777 60.833 0.945 RESID 17 (I): CB 39.074 39.074 38.869 0.205 RESID 17 (I): H 8.196 8.196 8.070 0.126 RESID 18 (A): N 125.626 125.626 128.209 -2.583 RESID 18 (A): HA 4.278 4.278 4.269 0.009 RESID 18 (A): C 179.567 179.567 177.714 1.853 RESID 18 (A): CA 52.430 52.430 51.578 0.852 RESID 18 (A): CB 19.286 19.286 16.861 2.425 RESID 18 (A): H 8.109 8.109 8.656 -0.547 RESID 19 (G): N 105.179 105.179 107.192 -2.013 RESID 19 (G): C 173.364 173.364 173.530 -0.166 RESID 19 (G): CA 44.753 44.753 44.612 0.141 RESID 19 (G): H 8.265 8.265 7.753 0.512 RESID 20 (Q): N 119.272 119.272 119.359 -0.087 RESID 20 (Q): HA 4.052 4.052 4.527 -0.475 RESID 20 (Q): C 175.541 175.541 175.023 0.518 RESID 20 (Q): CA 55.492 55.492 55.085 0.407 RESID 20 (Q): CB 30.287 30.287 30.146 0.141 RESID 20 (Q): H 8.213 8.213 8.194 0.019 RESID 21 (R): N 123.788 123.788 121.065 2.723 RESID 21 (R): HA 4.209 4.209 4.324 -0.115 RESID 21 (R): C 177.313 177.313 177.305 0.008 RESID 21 (R): CA 56.941 56.941 56.152 0.789 RESID 21 (R): CB 30.666 30.666 30.341 0.325 RESID 21 (R): H 8.356 8.356 8.608 -0.252 RESID 22 (G): N 109.946 109.946 111.319 -1.373 RESID 22 (G): C 173.066 173.066 173.560 -0.494 RESID 22 (G): CA 45.390 45.390 44.541 0.849 RESID 22 (G): H 8.304 8.304 8.389 -0.085 RESID 23 (V): N 118.403 118.403 120.360 -1.957 RESID 23 (V): HA 3.863 3.863 4.114 -0.251 RESID 23 (V): C 174.942 174.942 176.458 -1.516 RESID 23 (V): CA 62.234 62.234 62.314 -0.080 RESID 23 (V): CB 32.887 32.887 32.906 -0.019 RESID 23 (V): H 8.327 8.327 8.138 0.189 RESID 24 (V): N 122.964 122.964 126.108 -3.144 RESID 24 (V): HA 3.864 3.864 4.102 -0.238 RESID 24 (V): C 175.484 175.484 176.575 -1.091 RESID 24 (V): CA 62.544 62.544 62.458 0.086 RESID 24 (V): CB 32.211 32.211 32.443 -0.232 RESID 24 (V): H 7.500 7.500 8.351 -0.851 RESID 25 (G): N 108.148 108.148 113.017 -4.869 RESID 25 (G): C 172.638 172.638 173.646 -1.008 RESID 25 (G): CA 45.200 45.200 44.222 0.978 RESID 25 (G): H 7.889 7.889 8.348 -0.459 RESID 26 (L): N 117.641 117.641 123.382 -5.741 RESID 26 (L): HA 4.156 4.156 4.710 -0.554 RESID 26 (L): C 175.230 175.230 176.219 -0.989 RESID 26 (L): CA 53.755 53.755 53.010 0.745 RESID 26 (L): CB 41.104 41.104 42.113 -1.009 RESID 26 (L): H 7.940 7.940 8.354 -0.414 N HA C CA CB H RESID 15 (Q): 2.218 -0.094 0.947 0.533 -0.557 -0.026 RESID 16 (G): 1.347 ----- -1.437 1.349 ----- -0.091 RESID 17 (I): -3.306 -0.256 -1.736 0.945 0.205 0.126 RESID 18 (A): -2.583 0.009 1.853 0.852 2.425 -0.547 RESID 19 (G): -2.013 ----- -0.166 0.141 ----- 0.512 RESID 20 (Q): -0.087 -0.475 0.518 0.407 0.141 0.019 RESID 21 (R): 2.723 -0.115 0.008 0.789 0.325 -0.252 RESID 22 (G): -1.373 ----- -0.494 0.849 ----- -0.085 RESID 23 (V): -1.957 -0.251 -1.516 -0.080 -0.019 0.189 RESID 24 (V): -3.144 -0.238 -1.091 0.086 -0.232 -0.851 RESID 25 (G): -4.869 ----- -1.008 0.978 ----- -0.459 RESID 26 (L): -5.741 -0.554 -0.989 0.745 -1.009 -0.414 DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 36 Average Difference: 1.549 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 27 Average Difference: 0.281 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 39 Average Difference: 0.372 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 0.752 ppm Count: 39 Average Difference: -0.533 +/- 0.538 ppm DATA CS_STAT_INFO CB RMS: 0.987 ppm Count: 27 Average Difference: -0.197 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 36 Average Difference: 0.144 +/- 0.374 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.572 -0.231 RESID 14 (P): C 176.264 176.264 176.632 -0.368 RESID 14 (P): CA 62.203 62.203 62.274 -0.071 RESID 14 (P): CB 32.470 32.470 32.272 0.198 RESID 15 (Q): N 122.142 122.142 120.033 2.109 RESID 15 (Q): HA 4.265 4.265 4.234 0.031 RESID 15 (Q): C 177.279 177.279 176.367 0.912 RESID 15 (Q): CA 55.947 55.947 55.655 0.292 RESID 15 (Q): CB 27.801 27.801 28.790 -0.989 RESID 15 (Q): H 8.370 8.370 8.276 0.094 RESID 16 (G): N 109.233 109.233 107.380 1.853 RESID 16 (G): C 172.944 172.944 174.484 -1.540 RESID 16 (G): CA 45.444 45.444 44.130 1.314 RESID 16 (G): H 8.149 8.149 8.311 -0.162 RESID 17 (I): N 116.996 116.996 120.666 -3.670 RESID 17 (I): HA 3.907 3.907 3.942 -0.035 RESID 17 (I): C 175.595 175.595 176.514 -0.919 RESID 17 (I): CA 61.777 61.777 61.230 0.547 RESID 17 (I): CB 39.074 39.074 38.048 1.026 RESID 17 (I): H 8.196 8.196 8.194 0.002 RESID 18 (A): N 125.626 125.626 131.053 -5.427 RESID 18 (A): HA 4.278 4.278 4.167 0.111 RESID 18 (A): C 179.567 179.567 178.240 1.327 RESID 18 (A): CA 52.430 52.430 52.416 0.014 RESID 18 (A): CB 19.286 19.286 19.318 -0.032 RESID 18 (A): H 8.109 8.109 8.209 -0.100 RESID 19 (G): N 105.179 105.179 109.432 -4.253 RESID 19 (G): C 173.364 173.364 174.120 -0.756 RESID 19 (G): CA 44.753 44.753 44.636 0.117 RESID 19 (G): H 8.265 8.265 8.383 -0.118 RESID 20 (Q): N 119.272 119.272 120.152 -0.880 RESID 20 (Q): HA 4.052 4.052 4.110 -0.058 RESID 20 (Q): C 175.541 175.541 176.648 -1.107 RESID 20 (Q): CA 55.492 55.492 56.094 -0.602 RESID 20 (Q): CB 30.287 30.287 28.357 1.930 RESID 20 (Q): H 8.213 8.213 8.357 -0.144 RESID 21 (R): N 123.788 123.788 125.665 -1.877 RESID 21 (R): HA 4.209 4.209 4.120 0.089 RESID 21 (R): C 177.313 177.313 176.939 0.374 RESID 21 (R): CA 56.941 56.941 56.239 0.702 RESID 21 (R): CB 30.666 30.666 30.861 -0.195 RESID 21 (R): H 8.356 8.356 8.470 -0.114 RESID 22 (G): N 109.946 109.946 113.182 -3.236 RESID 22 (G): C 173.066 173.066 174.384 -1.318 RESID 22 (G): CA 45.390 45.390 44.228 1.162 RESID 22 (G): H 8.304 8.304 8.239 0.065 RESID 23 (V): N 118.403 118.403 120.209 -1.806 RESID 23 (V): HA 3.863 3.863 3.941 -0.078 RESID 23 (V): C 174.942 174.942 176.545 -1.603 RESID 23 (V): CA 62.234 62.234 61.483 0.751 RESID 23 (V): CB 32.887 32.887 32.466 0.421 RESID 23 (V): H 8.327 8.327 7.977 0.350 RESID 24 (V): N 122.964 122.964 121.177 1.787 RESID 24 (V): HA 3.864 3.864 4.189 -0.325 RESID 24 (V): C 175.484 175.484 176.325 -0.841 RESID 24 (V): CA 62.544 62.544 62.543 0.001 RESID 24 (V): CB 32.211 32.211 32.221 -0.010 RESID 24 (V): H 7.500 7.500 8.085 -0.585 RESID 25 (G): N 108.148 108.148 112.948 -4.800 RESID 25 (G): C 172.638 172.638 173.678 -1.040 RESID 25 (G): CA 45.200 45.200 44.797 0.403 RESID 25 (G): H 7.889 7.889 8.628 -0.739 RESID 26 (L): N 117.641 117.641 123.009 -5.368 RESID 26 (L): HA 4.156 4.156 4.670 -0.514 RESID 26 (L): C 175.230 175.230 176.228 -0.998 RESID 26 (L): CA 53.755 53.755 53.878 -0.123 RESID 26 (L): CB 41.104 41.104 42.079 -0.975 RESID 26 (L): H 7.940 7.940 8.660 -0.720 N HA C CA CB H RESID 15 (Q): 2.109 0.031 0.912 0.292 -0.989 0.094 RESID 16 (G): 1.853 ----- -1.540 1.314 ----- -0.162 RESID 17 (I): -3.670 -0.035 -0.919 0.547 1.026 0.002 RESID 18 (A): -5.427 0.111 1.327 0.014 -0.032 -0.100 RESID 19 (G): -4.253 ----- -0.756 0.117 ----- -0.118 RESID 20 (Q): -0.880 -0.058 -1.107 -0.602 1.930 -0.144 RESID 21 (R): -1.877 0.089 0.374 0.702 -0.195 -0.114 RESID 22 (G): -3.236 ----- -1.318 1.162 ----- 0.065 RESID 23 (V): -1.806 -0.078 -1.603 0.751 0.421 0.350 RESID 24 (V): 1.787 -0.325 -0.841 0.001 -0.010 -0.585 RESID 25 (G): -4.800 ----- -1.040 0.403 ----- -0.739 RESID 26 (L): -5.368 -0.514 -0.998 -0.123 -0.975 -0.720 DATA CS_STAT_INFO N RMS: 3.441 ppm Count: 36 Average Difference: 2.115 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 27 Average Difference: 0.113 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 39 Average Difference: 0.551 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 0.582 ppm Count: 39 Average Difference: -0.337 +/- 0.481 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 27 Average Difference: -0.237 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.327 ppm Count: 36 Average Difference: 0.169 +/- 0.284 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.880 -0.539 RESID 14 (P): C 176.264 176.264 176.117 0.147 RESID 14 (P): CA 62.203 62.203 63.013 -0.810 RESID 14 (P): CB 32.470 32.470 32.312 0.158 RESID 15 (Q): N 122.142 122.142 119.388 2.754 RESID 15 (Q): HA 4.265 4.265 4.456 -0.191 RESID 15 (Q): C 177.279 177.279 176.455 0.824 RESID 15 (Q): CA 55.947 55.947 55.059 0.888 RESID 15 (Q): CB 27.801 27.801 28.934 -1.133 RESID 15 (Q): H 8.370 8.370 8.268 0.102 RESID 16 (G): N 109.233 109.233 107.340 1.893 RESID 16 (G): C 172.944 172.944 174.360 -1.416 RESID 16 (G): CA 45.444 45.444 44.222 1.222 RESID 16 (G): H 8.149 8.149 8.187 -0.038 RESID 17 (I): N 116.996 116.996 120.143 -3.147 RESID 17 (I): HA 3.907 3.907 3.920 -0.013 RESID 17 (I): C 175.595 175.595 176.724 -1.129 RESID 17 (I): CA 61.777 61.777 61.113 0.664 RESID 17 (I): CB 39.074 39.074 38.406 0.668 RESID 17 (I): H 8.196 8.196 7.974 0.222 RESID 18 (A): N 125.626 125.626 130.077 -4.451 RESID 18 (A): HA 4.278 4.278 4.277 0.001 RESID 18 (A): C 179.567 179.567 178.191 1.376 RESID 18 (A): CA 52.430 52.430 52.107 0.323 RESID 18 (A): CB 19.286 19.286 19.168 0.118 RESID 18 (A): H 8.109 8.109 8.221 -0.112 RESID 19 (G): N 105.179 105.179 108.820 -3.641 RESID 19 (G): C 173.364 173.364 174.618 -1.254 RESID 19 (G): CA 44.753 44.753 44.606 0.147 RESID 19 (G): H 8.265 8.265 8.391 -0.126 RESID 20 (Q): N 119.272 119.272 120.968 -1.696 RESID 20 (Q): HA 4.052 4.052 4.385 -0.333 RESID 20 (Q): C 175.541 175.541 176.844 -1.303 RESID 20 (Q): CA 55.492 55.492 55.490 0.002 RESID 20 (Q): CB 30.287 30.287 29.135 1.152 RESID 20 (Q): H 8.213 8.213 8.262 -0.049 RESID 21 (R): N 123.788 123.788 124.824 -1.036 RESID 21 (R): HA 4.209 4.209 4.264 -0.055 RESID 21 (R): C 177.313 177.313 177.127 0.186 RESID 21 (R): CA 56.941 56.941 56.301 0.640 RESID 21 (R): CB 30.666 30.666 30.819 -0.153 RESID 21 (R): H 8.356 8.356 8.443 -0.087 RESID 22 (G): N 109.946 109.946 110.004 -0.058 RESID 22 (G): C 173.066 173.066 174.416 -1.350 RESID 22 (G): CA 45.390 45.390 44.335 1.055 RESID 22 (G): H 8.304 8.304 8.310 -0.006 RESID 23 (V): N 118.403 118.403 118.892 -0.489 RESID 23 (V): HA 3.863 3.863 3.984 -0.121 RESID 23 (V): C 174.942 174.942 176.361 -1.419 RESID 23 (V): CA 62.234 62.234 61.770 0.464 RESID 23 (V): CB 32.887 32.887 32.525 0.362 RESID 23 (V): H 8.327 8.327 7.985 0.342 RESID 24 (V): N 122.964 122.964 122.741 0.223 RESID 24 (V): HA 3.864 3.864 4.015 -0.151 RESID 24 (V): C 175.484 175.484 176.551 -1.067 RESID 24 (V): CA 62.544 62.544 63.369 -0.825 RESID 24 (V): CB 32.211 32.211 32.649 -0.438 RESID 24 (V): H 7.500 7.500 8.253 -0.753 RESID 25 (G): N 108.148 108.148 115.488 -7.340 RESID 25 (G): C 172.638 172.638 173.002 -0.364 RESID 25 (G): CA 45.200 45.200 44.733 0.467 RESID 25 (G): H 7.889 7.889 8.383 -0.494 RESID 26 (L): N 117.641 117.641 120.927 -3.286 RESID 26 (L): HA 4.156 4.156 4.697 -0.541 RESID 26 (L): C 175.230 175.230 175.334 -0.104 RESID 26 (L): CA 53.755 53.755 53.460 0.295 RESID 26 (L): CB 41.104 41.104 44.342 -3.238 RESID 26 (L): H 7.940 7.940 8.702 -0.762 N HA C CA CB H RESID 15 (Q): 2.754 -0.191 0.824 0.888 -1.133 0.102 RESID 16 (G): 1.893 ----- -1.416 1.222 ----- -0.038 RESID 17 (I): -3.147 -0.013 -1.129 0.664 0.668 0.222 RESID 18 (A): -4.451 0.001 1.376 0.323 0.118 -0.112 RESID 19 (G): -3.641 ----- -1.254 0.147 ----- -0.126 RESID 20 (Q): -1.696 -0.333 -1.303 0.002 1.152 -0.049 RESID 21 (R): -1.036 -0.055 0.186 0.640 -0.153 -0.087 RESID 22 (G): -0.058 ----- -1.350 1.055 ----- -0.006 RESID 23 (V): -0.489 -0.121 -1.419 0.464 0.362 0.342 RESID 24 (V): 0.223 -0.151 -1.067 -0.825 -0.438 -0.753 RESID 25 (G): -7.340 ----- -0.364 0.467 ----- -0.494 RESID 26 (L): -3.286 -0.541 -0.104 0.295 -3.238 -0.762 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 36 Average Difference: 1.673 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 27 Average Difference: 0.217 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 39 Average Difference: 0.474 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 0.694 ppm Count: 39 Average Difference: -0.339 +/- 0.613 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 27 Average Difference: 0.194 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 36 Average Difference: 0.135 +/- 0.294 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.484 -0.143 RESID 14 (P): C 176.264 176.264 176.599 -0.335 RESID 14 (P): CA 62.203 62.203 62.353 -0.150 RESID 14 (P): CB 32.470 32.470 32.336 0.134 RESID 15 (Q): N 122.142 122.142 119.920 2.222 RESID 15 (Q): HA 4.265 4.265 4.168 0.097 RESID 15 (Q): C 177.279 177.279 176.614 0.665 RESID 15 (Q): CA 55.947 55.947 56.292 -0.345 RESID 15 (Q): CB 27.801 27.801 29.284 -1.483 RESID 15 (Q): H 8.370 8.370 8.432 -0.062 RESID 16 (G): N 109.233 109.233 109.004 0.229 RESID 16 (G): C 172.944 172.944 174.293 -1.349 RESID 16 (G): CA 45.444 45.444 44.378 1.066 RESID 16 (G): H 8.149 8.149 8.240 -0.091 RESID 17 (I): N 116.996 116.996 120.531 -3.535 RESID 17 (I): HA 3.907 3.907 3.951 -0.044 RESID 17 (I): C 175.595 175.595 176.677 -1.082 RESID 17 (I): CA 61.777 61.777 61.142 0.635 RESID 17 (I): CB 39.074 39.074 38.361 0.713 RESID 17 (I): H 8.196 8.196 8.019 0.177 RESID 18 (A): N 125.626 125.626 129.714 -4.088 RESID 18 (A): HA 4.278 4.278 4.260 0.018 RESID 18 (A): C 179.567 179.567 178.104 1.463 RESID 18 (A): CA 52.430 52.430 52.272 0.159 RESID 18 (A): CB 19.286 19.286 19.165 0.121 RESID 18 (A): H 8.109 8.109 8.245 -0.136 RESID 19 (G): N 105.179 105.179 108.989 -3.810 RESID 19 (G): C 173.364 173.364 174.400 -1.036 RESID 19 (G): CA 44.753 44.753 44.426 0.327 RESID 19 (G): H 8.265 8.265 8.330 -0.065 RESID 20 (Q): N 119.272 119.272 120.061 -0.789 RESID 20 (Q): HA 4.052 4.052 4.232 -0.180 RESID 20 (Q): C 175.541 175.541 176.586 -1.045 RESID 20 (Q): CA 55.492 55.492 55.501 -0.009 RESID 20 (Q): CB 30.287 30.287 28.454 1.833 RESID 20 (Q): H 8.213 8.213 8.347 -0.134 RESID 21 (R): N 123.788 123.788 125.370 -1.582 RESID 21 (R): HA 4.209 4.209 4.226 -0.017 RESID 21 (R): C 177.313 177.313 176.834 0.479 RESID 21 (R): CA 56.941 56.941 56.092 0.849 RESID 21 (R): CB 30.666 30.666 30.812 -0.146 RESID 21 (R): H 8.356 8.356 8.512 -0.156 RESID 22 (G): N 109.946 109.946 113.115 -3.169 RESID 22 (G): C 173.066 173.066 174.132 -1.066 RESID 22 (G): CA 45.390 45.390 44.151 1.240 RESID 22 (G): H 8.304 8.304 8.195 0.109 RESID 23 (V): N 118.403 118.403 120.528 -2.125 RESID 23 (V): HA 3.863 3.863 3.984 -0.121 RESID 23 (V): C 174.942 174.942 176.819 -1.877 RESID 23 (V): CA 62.234 62.234 61.853 0.381 RESID 23 (V): CB 32.887 32.887 33.450 -0.563 RESID 23 (V): H 8.327 8.327 8.091 0.236 RESID 24 (V): N 122.964 122.964 125.276 -2.312 RESID 24 (V): HA 3.864 3.864 4.103 -0.239 RESID 24 (V): C 175.484 175.484 175.699 -0.215 RESID 24 (V): CA 62.544 62.544 62.759 -0.215 RESID 24 (V): CB 32.211 32.211 32.144 0.067 RESID 24 (V): H 7.500 7.500 8.174 -0.674 RESID 25 (G): N 108.148 108.148 112.355 -4.207 RESID 25 (G): C 172.638 172.638 172.911 -0.273 RESID 25 (G): CA 45.200 45.200 44.483 0.717 RESID 25 (G): H 7.889 7.889 8.767 -0.878 RESID 26 (L): N 117.641 117.641 119.842 -2.201 RESID 26 (L): HA 4.156 4.156 4.562 -0.406 RESID 26 (L): C 175.230 175.230 174.745 0.485 RESID 26 (L): CA 53.755 53.755 52.456 1.299 RESID 26 (L): CB 41.104 41.104 45.298 -4.194 RESID 26 (L): H 7.940 7.940 8.126 -0.186 N HA C CA CB H RESID 15 (Q): 2.222 0.097 0.665 -0.345 -1.483 -0.062 RESID 16 (G): 0.229 ----- -1.349 1.066 ----- -0.091 RESID 17 (I): -3.535 -0.044 -1.082 0.635 0.713 0.177 RESID 18 (A): -4.088 0.018 1.463 0.159 0.121 -0.136 RESID 19 (G): -3.810 ----- -1.036 0.327 ----- -0.065 RESID 20 (Q): -0.789 -0.180 -1.045 -0.009 1.833 -0.134 RESID 21 (R): -1.582 -0.017 0.479 0.849 -0.146 -0.156 RESID 22 (G): -3.169 ----- -1.066 1.240 ----- 0.109 RESID 23 (V): -2.125 -0.121 -1.877 0.381 -0.563 0.236 RESID 24 (V): -2.312 -0.239 -0.215 -0.215 0.067 -0.674 RESID 25 (G): -4.207 ----- -0.273 0.717 ----- -0.878 RESID 26 (L): -2.201 -0.406 0.485 1.299 -4.194 -0.186 DATA CS_STAT_INFO N RMS: 3.016 ppm Count: 36 Average Difference: 2.098 +/- 2.198 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 27 Average Difference: 0.116 +/- 0.132 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 39 Average Difference: 0.344 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 0.700 ppm Count: 39 Average Difference: -0.448 +/- 0.545 ppm DATA CS_STAT_INFO CB RMS: 1.582 ppm Count: 27 Average Difference: 0.307 +/- 1.581 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 36 Average Difference: 0.143 +/- 0.313 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.893 -0.552 RESID 14 (P): C 176.264 176.264 176.196 0.068 RESID 14 (P): CA 62.203 62.203 62.933 -0.730 RESID 14 (P): CB 32.470 32.470 32.314 0.156 RESID 15 (Q): N 122.142 122.142 119.327 2.815 RESID 15 (Q): HA 4.265 4.265 4.467 -0.202 RESID 15 (Q): C 177.279 177.279 176.132 1.147 RESID 15 (Q): CA 55.947 55.947 55.016 0.931 RESID 15 (Q): CB 27.801 27.801 28.953 -1.151 RESID 15 (Q): H 8.370 8.370 8.290 0.080 RESID 16 (G): N 109.233 109.233 107.321 1.912 RESID 16 (G): C 172.944 172.944 174.409 -1.465 RESID 16 (G): CA 45.444 45.444 44.126 1.318 RESID 16 (G): H 8.149 8.149 8.261 -0.112 RESID 17 (I): N 116.996 116.996 119.895 -2.899 RESID 17 (I): HA 3.907 3.907 3.971 -0.064 RESID 17 (I): C 175.595 175.595 176.390 -0.795 RESID 17 (I): CA 61.777 61.777 61.155 0.622 RESID 17 (I): CB 39.074 39.074 38.385 0.690 RESID 17 (I): H 8.196 8.196 7.992 0.204 RESID 18 (A): N 125.626 125.626 129.885 -4.259 RESID 18 (A): HA 4.278 4.278 4.269 0.009 RESID 18 (A): C 179.567 179.567 178.201 1.366 RESID 18 (A): CA 52.430 52.430 52.051 0.379 RESID 18 (A): CB 19.286 19.286 19.131 0.155 RESID 18 (A): H 8.109 8.109 8.228 -0.119 RESID 19 (G): N 105.179 105.179 108.702 -3.523 RESID 19 (G): C 173.364 173.364 174.554 -1.190 RESID 19 (G): CA 44.753 44.753 44.639 0.114 RESID 19 (G): H 8.265 8.265 8.365 -0.100 RESID 20 (Q): N 119.272 119.272 120.677 -1.405 RESID 20 (Q): HA 4.052 4.052 4.227 -0.175 RESID 20 (Q): C 175.541 175.541 176.831 -1.290 RESID 20 (Q): CA 55.492 55.492 55.517 -0.025 RESID 20 (Q): CB 30.287 30.287 29.062 1.225 RESID 20 (Q): H 8.213 8.213 8.281 -0.068 RESID 21 (R): N 123.788 123.788 125.190 -1.402 RESID 21 (R): HA 4.209 4.209 4.153 0.056 RESID 21 (R): C 177.313 177.313 176.997 0.316 RESID 21 (R): CA 56.941 56.941 56.253 0.688 RESID 21 (R): CB 30.666 30.666 30.924 -0.258 RESID 21 (R): H 8.356 8.356 8.493 -0.137 RESID 22 (G): N 109.946 109.946 113.222 -3.276 RESID 22 (G): C 173.066 173.066 174.177 -1.111 RESID 22 (G): CA 45.390 45.390 44.161 1.228 RESID 22 (G): H 8.304 8.304 8.189 0.115 RESID 23 (V): N 118.403 118.403 120.128 -1.725 RESID 23 (V): HA 3.863 3.863 3.971 -0.108 RESID 23 (V): C 174.942 174.942 176.830 -1.888 RESID 23 (V): CA 62.234 62.234 62.310 -0.076 RESID 23 (V): CB 32.887 32.887 32.245 0.642 RESID 23 (V): H 8.327 8.327 8.203 0.124 RESID 24 (V): N 122.964 122.964 125.349 -2.385 RESID 24 (V): HA 3.864 3.864 4.019 -0.155 RESID 24 (V): C 175.484 175.484 177.132 -1.648 RESID 24 (V): CA 62.544 62.544 63.504 -0.960 RESID 24 (V): CB 32.211 32.211 31.956 0.255 RESID 24 (V): H 7.500 7.500 8.098 -0.598 RESID 25 (G): N 108.148 108.148 113.758 -5.610 RESID 25 (G): C 172.638 172.638 173.406 -0.768 RESID 25 (G): CA 45.200 45.200 45.218 -0.018 RESID 25 (G): H 7.889 7.889 8.254 -0.365 RESID 26 (L): N 117.641 117.641 121.026 -3.385 RESID 26 (L): HA 4.156 4.156 4.784 -0.628 RESID 26 (L): C 175.230 175.230 175.533 -0.303 RESID 26 (L): CA 53.755 53.755 53.555 0.200 RESID 26 (L): CB 41.104 41.104 43.693 -2.589 RESID 26 (L): H 7.940 7.940 8.643 -0.703 N HA C CA CB H RESID 15 (Q): 2.815 -0.202 1.147 0.931 -1.151 0.080 RESID 16 (G): 1.912 ----- -1.465 1.318 ----- -0.112 RESID 17 (I): -2.899 -0.064 -0.795 0.622 0.690 0.204 RESID 18 (A): -4.259 0.009 1.366 0.379 0.155 -0.119 RESID 19 (G): -3.523 ----- -1.190 0.114 ----- -0.100 RESID 20 (Q): -1.405 -0.175 -1.290 -0.025 1.225 -0.068 RESID 21 (R): -1.402 0.056 0.316 0.688 -0.258 -0.137 RESID 22 (G): -3.276 ----- -1.111 1.228 ----- 0.115 RESID 23 (V): -1.725 -0.108 -1.888 -0.076 0.642 0.124 RESID 24 (V): -2.385 -0.155 -1.648 -0.960 0.255 -0.598 RESID 25 (G): -5.610 ----- -0.768 -0.018 ----- -0.365 RESID 26 (L): -3.385 -0.628 -0.303 0.200 -2.589 -0.703 DATA CS_STAT_INFO N RMS: 3.176 ppm Count: 36 Average Difference: 2.079 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 27 Average Difference: 0.203 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 39 Average Difference: 0.527 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 0.726 ppm Count: 39 Average Difference: -0.273 +/- 0.682 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 27 Average Difference: 0.013 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.275 ppm Count: 36 Average Difference: 0.128 +/- 0.246 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.611 -0.270 RESID 14 (P): C 176.264 176.264 176.595 -0.331 RESID 14 (P): CA 62.203 62.203 62.436 -0.233 RESID 14 (P): CB 32.470 32.470 32.501 -0.030 RESID 15 (Q): N 122.142 122.142 119.955 2.187 RESID 15 (Q): HA 4.265 4.265 4.410 -0.145 RESID 15 (Q): C 177.279 177.279 176.304 0.975 RESID 15 (Q): CA 55.947 55.947 55.395 0.552 RESID 15 (Q): CB 27.801 27.801 28.720 -0.919 RESID 15 (Q): H 8.370 8.370 8.297 0.073 RESID 16 (G): N 109.233 109.233 107.041 2.192 RESID 16 (G): C 172.944 172.944 174.220 -1.276 RESID 16 (G): CA 45.444 45.444 44.294 1.151 RESID 16 (G): H 8.149 8.149 8.194 -0.045 RESID 17 (I): N 116.996 116.996 120.431 -3.435 RESID 17 (I): HA 3.907 3.907 4.006 -0.099 RESID 17 (I): C 175.595 175.595 176.857 -1.262 RESID 17 (I): CA 61.777 61.777 61.215 0.562 RESID 17 (I): CB 39.074 39.074 38.470 0.604 RESID 17 (I): H 8.196 8.196 8.063 0.133 RESID 18 (A): N 125.626 125.626 130.764 -5.138 RESID 18 (A): HA 4.278 4.278 4.286 -0.008 RESID 18 (A): C 179.567 179.567 178.326 1.241 RESID 18 (A): CA 52.430 52.430 52.282 0.148 RESID 18 (A): CB 19.286 19.286 19.207 0.078 RESID 18 (A): H 8.109 8.109 8.227 -0.118 RESID 19 (G): N 105.179 105.179 109.370 -4.191 RESID 19 (G): C 173.364 173.364 174.318 -0.954 RESID 19 (G): CA 44.753 44.753 44.665 0.088 RESID 19 (G): H 8.265 8.265 8.412 -0.147 RESID 20 (Q): N 119.272 119.272 119.945 -0.673 RESID 20 (Q): HA 4.052 4.052 4.325 -0.273 RESID 20 (Q): C 175.541 175.541 176.692 -1.151 RESID 20 (Q): CA 55.492 55.492 55.584 -0.092 RESID 20 (Q): CB 30.287 30.287 29.230 1.058 RESID 20 (Q): H 8.213 8.213 8.235 -0.022 RESID 21 (R): N 123.788 123.788 124.269 -0.481 RESID 21 (R): HA 4.209 4.209 4.151 0.058 RESID 21 (R): C 177.313 177.313 177.068 0.245 RESID 21 (R): CA 56.941 56.941 56.461 0.480 RESID 21 (R): CB 30.666 30.666 30.512 0.153 RESID 21 (R): H 8.356 8.356 8.498 -0.142 RESID 22 (G): N 109.946 109.946 113.522 -3.576 RESID 22 (G): C 173.066 173.066 174.018 -0.952 RESID 22 (G): CA 45.390 45.390 44.141 1.249 RESID 22 (G): H 8.304 8.304 8.188 0.116 RESID 23 (V): N 118.403 118.403 119.857 -1.454 RESID 23 (V): HA 3.863 3.863 3.983 -0.120 RESID 23 (V): C 174.942 174.942 177.086 -2.144 RESID 23 (V): CA 62.234 62.234 62.247 -0.013 RESID 23 (V): CB 32.887 32.887 32.212 0.675 RESID 23 (V): H 8.327 8.327 8.202 0.125 RESID 24 (V): N 122.964 122.964 122.559 0.405 RESID 24 (V): HA 3.864 3.864 4.159 -0.295 RESID 24 (V): C 175.484 175.484 176.584 -1.100 RESID 24 (V): CA 62.544 62.544 62.979 -0.435 RESID 24 (V): CB 32.211 32.211 32.331 -0.120 RESID 24 (V): H 7.500 7.500 7.940 -0.440 RESID 25 (G): N 108.148 108.148 113.082 -4.934 RESID 25 (G): C 172.638 172.638 173.552 -0.914 RESID 25 (G): CA 45.200 45.200 45.220 -0.020 RESID 25 (G): H 7.889 7.889 8.299 -0.410 RESID 26 (L): N 117.641 117.641 123.046 -5.405 RESID 26 (L): HA 4.156 4.156 4.656 -0.500 RESID 26 (L): C 175.230 175.230 175.877 -0.647 RESID 26 (L): CA 53.755 53.755 53.253 0.502 RESID 26 (L): CB 41.104 41.104 43.110 -2.006 RESID 26 (L): H 7.940 7.940 8.180 -0.240 N HA C CA CB H RESID 15 (Q): 2.187 -0.145 0.975 0.552 -0.919 0.073 RESID 16 (G): 2.192 ----- -1.276 1.151 ----- -0.045 RESID 17 (I): -3.435 -0.099 -1.262 0.562 0.604 0.133 RESID 18 (A): -5.138 -0.008 1.241 0.148 0.078 -0.118 RESID 19 (G): -4.191 ----- -0.954 0.088 ----- -0.147 RESID 20 (Q): -0.673 -0.273 -1.151 -0.092 1.058 -0.022 RESID 21 (R): -0.481 0.058 0.245 0.480 0.153 -0.142 RESID 22 (G): -3.576 ----- -0.952 1.249 ----- 0.116 RESID 23 (V): -1.454 -0.120 -2.144 -0.013 0.675 0.125 RESID 24 (V): 0.405 -0.295 -1.100 -0.435 -0.120 -0.440 RESID 25 (G): -4.934 ----- -0.914 -0.020 ----- -0.410 RESID 26 (L): -5.405 -0.500 -0.647 0.502 -2.006 -0.240 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 36 Average Difference: 2.026 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 27 Average Difference: 0.185 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 39 Average Difference: 0.581 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 0.574 ppm Count: 39 Average Difference: -0.293 +/- 0.500 ppm DATA CS_STAT_INFO CB RMS: 0.868 ppm Count: 27 Average Difference: -0.028 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.219 ppm Count: 36 Average Difference: 0.081 +/- 0.207 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.565 -0.224 RESID 14 (P): C 176.264 176.264 176.512 -0.248 RESID 14 (P): CA 62.203 62.203 62.310 -0.107 RESID 14 (P): CB 32.470 32.470 32.275 0.195 RESID 15 (Q): N 122.142 122.142 120.040 2.102 RESID 15 (Q): HA 4.265 4.265 4.257 0.008 RESID 15 (Q): C 177.279 177.279 176.488 0.791 RESID 15 (Q): CA 55.947 55.947 55.633 0.314 RESID 15 (Q): CB 27.801 27.801 28.794 -0.993 RESID 15 (Q): H 8.370 8.370 8.267 0.103 RESID 16 (G): N 109.233 109.233 107.753 1.480 RESID 16 (G): C 172.944 172.944 174.388 -1.444 RESID 16 (G): CA 45.444 45.444 44.151 1.293 RESID 16 (G): H 8.149 8.149 8.284 -0.135 RESID 17 (I): N 116.996 116.996 120.106 -3.110 RESID 17 (I): HA 3.907 3.907 4.020 -0.113 RESID 17 (I): C 175.595 175.595 176.525 -0.930 RESID 17 (I): CA 61.777 61.777 61.127 0.650 RESID 17 (I): CB 39.074 39.074 38.195 0.879 RESID 17 (I): H 8.196 8.196 8.119 0.077 RESID 18 (A): N 125.626 125.626 130.075 -4.449 RESID 18 (A): HA 4.278 4.278 4.279 -0.001 RESID 18 (A): C 179.567 179.567 177.952 1.615 RESID 18 (A): CA 52.430 52.430 52.090 0.341 RESID 18 (A): CB 19.286 19.286 19.274 0.012 RESID 18 (A): H 8.109 8.109 8.207 -0.098 RESID 19 (G): N 105.179 105.179 108.923 -3.744 RESID 19 (G): C 173.364 173.364 174.611 -1.247 RESID 19 (G): CA 44.753 44.753 44.515 0.238 RESID 19 (G): H 8.265 8.265 8.377 -0.112 RESID 20 (Q): N 119.272 119.272 120.572 -1.300 RESID 20 (Q): HA 4.052 4.052 4.275 -0.223 RESID 20 (Q): C 175.541 175.541 176.653 -1.112 RESID 20 (Q): CA 55.492 55.492 55.394 0.098 RESID 20 (Q): CB 30.287 30.287 29.449 0.838 RESID 20 (Q): H 8.213 8.213 8.362 -0.149 RESID 21 (R): N 123.788 123.788 121.065 2.723 RESID 21 (R): HA 4.209 4.209 4.292 -0.083 RESID 21 (R): C 177.313 177.313 177.132 0.181 RESID 21 (R): CA 56.941 56.941 55.959 0.982 RESID 21 (R): CB 30.666 30.666 30.576 0.090 RESID 21 (R): H 8.356 8.356 8.546 -0.190 RESID 22 (G): N 109.946 109.946 111.134 -1.188 RESID 22 (G): C 173.066 173.066 174.408 -1.342 RESID 22 (G): CA 45.390 45.390 44.537 0.853 RESID 22 (G): H 8.304 8.304 8.342 -0.038 RESID 23 (V): N 118.403 118.403 120.800 -2.397 RESID 23 (V): HA 3.863 3.863 3.984 -0.121 RESID 23 (V): C 174.942 174.942 176.351 -1.409 RESID 23 (V): CA 62.234 62.234 61.178 1.056 RESID 23 (V): CB 32.887 32.887 32.775 0.112 RESID 23 (V): H 8.327 8.327 7.860 0.467 RESID 24 (V): N 122.964 122.964 121.190 1.774 RESID 24 (V): HA 3.864 3.864 4.100 -0.236 RESID 24 (V): C 175.484 175.484 176.547 -1.063 RESID 24 (V): CA 62.544 62.544 63.377 -0.833 RESID 24 (V): CB 32.211 32.211 32.248 -0.037 RESID 24 (V): H 7.500 7.500 8.174 -0.674 RESID 25 (G): N 108.148 108.148 113.618 -5.470 RESID 25 (G): C 172.638 172.638 173.337 -0.699 RESID 25 (G): CA 45.200 45.200 44.867 0.333 RESID 25 (G): H 7.889 7.889 8.341 -0.452 RESID 26 (L): N 117.641 117.641 120.661 -3.020 RESID 26 (L): HA 4.156 4.156 4.667 -0.511 RESID 26 (L): C 175.230 175.230 175.185 0.045 RESID 26 (L): CA 53.755 53.755 53.489 0.267 RESID 26 (L): CB 41.104 41.104 44.367 -3.263 RESID 26 (L): H 7.940 7.940 8.682 -0.742 N HA C CA CB H RESID 15 (Q): 2.102 0.008 0.791 0.314 -0.993 0.103 RESID 16 (G): 1.480 ----- -1.444 1.293 ----- -0.135 RESID 17 (I): -3.110 -0.113 -0.930 0.650 0.879 0.077 RESID 18 (A): -4.449 -0.001 1.615 0.341 0.012 -0.098 RESID 19 (G): -3.744 ----- -1.247 0.238 ----- -0.112 RESID 20 (Q): -1.300 -0.223 -1.112 0.098 0.838 -0.149 RESID 21 (R): 2.723 -0.083 0.181 0.982 0.090 -0.190 RESID 22 (G): -1.188 ----- -1.342 0.853 ----- -0.038 RESID 23 (V): -2.397 -0.121 -1.409 1.056 0.112 0.467 RESID 24 (V): 1.774 -0.236 -1.063 -0.833 -0.037 -0.674 RESID 25 (G): -5.470 ----- -0.699 0.333 ----- -0.452 RESID 26 (L): -3.020 -0.511 0.045 0.267 -3.263 -0.742 DATA CS_STAT_INFO N RMS: 3.153 ppm Count: 36 Average Difference: 1.367 +/- 2.882 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 27 Average Difference: 0.168 +/- 0.147 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 39 Average Difference: 0.473 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 0.671 ppm Count: 39 Average Difference: -0.412 +/- 0.536 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 27 Average Difference: 0.157 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.310 ppm Count: 36 Average Difference: 0.150 +/- 0.275 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.883 -0.542 RESID 14 (P): C 176.264 176.264 176.358 -0.094 RESID 14 (P): CA 62.203 62.203 62.890 -0.687 RESID 14 (P): CB 32.470 32.470 32.811 -0.341 RESID 15 (Q): N 122.142 122.142 119.202 2.940 RESID 15 (Q): HA 4.265 4.265 4.778 -0.513 RESID 15 (Q): C 177.279 177.279 176.172 1.107 RESID 15 (Q): CA 55.947 55.947 55.484 0.463 RESID 15 (Q): CB 27.801 27.801 27.927 -0.126 RESID 15 (Q): H 8.370 8.370 8.740 -0.370 RESID 16 (G): N 109.233 109.233 107.653 1.580 RESID 16 (G): C 172.944 172.944 173.812 -0.868 RESID 16 (G): CA 45.444 45.444 44.234 1.210 RESID 16 (G): H 8.149 8.149 8.145 0.004 RESID 17 (I): N 116.996 116.996 120.514 -3.518 RESID 17 (I): HA 3.907 3.907 4.045 -0.138 RESID 17 (I): C 175.595 175.595 176.456 -0.861 RESID 17 (I): CA 61.777 61.777 61.337 0.440 RESID 17 (I): CB 39.074 39.074 38.322 0.752 RESID 17 (I): H 8.196 8.196 8.150 0.046 RESID 18 (A): N 125.626 125.626 131.152 -5.526 RESID 18 (A): HA 4.278 4.278 4.247 0.031 RESID 18 (A): C 179.567 179.567 178.211 1.356 RESID 18 (A): CA 52.430 52.430 51.949 0.481 RESID 18 (A): CB 19.286 19.286 19.278 0.008 RESID 18 (A): H 8.109 8.109 8.345 -0.236 RESID 19 (G): N 105.179 105.179 109.752 -4.573 RESID 19 (G): C 173.364 173.364 174.108 -0.744 RESID 19 (G): CA 44.753 44.753 44.583 0.170 RESID 19 (G): H 8.265 8.265 8.157 0.108 RESID 20 (Q): N 119.272 119.272 119.937 -0.665 RESID 20 (Q): HA 4.052 4.052 4.144 -0.092 RESID 20 (Q): C 175.541 175.541 176.317 -0.776 RESID 20 (Q): CA 55.492 55.492 55.965 -0.473 RESID 20 (Q): CB 30.287 30.287 28.501 1.786 RESID 20 (Q): H 8.213 8.213 8.440 -0.227 RESID 21 (R): N 123.788 123.788 126.442 -2.654 RESID 21 (R): HA 4.209 4.209 4.214 -0.005 RESID 21 (R): C 177.313 177.313 177.090 0.223 RESID 21 (R): CA 56.941 56.941 56.002 0.939 RESID 21 (R): CB 30.666 30.666 30.800 -0.134 RESID 21 (R): H 8.356 8.356 8.556 -0.200 RESID 22 (G): N 109.946 109.946 113.845 -3.899 RESID 22 (G): C 173.066 173.066 174.119 -1.053 RESID 22 (G): CA 45.390 45.390 44.069 1.321 RESID 22 (G): H 8.304 8.304 8.146 0.158 RESID 23 (V): N 118.403 118.403 119.311 -0.908 RESID 23 (V): HA 3.863 3.863 3.991 -0.128 RESID 23 (V): C 174.942 174.942 176.939 -1.997 RESID 23 (V): CA 62.234 62.234 62.254 -0.020 RESID 23 (V): CB 32.887 32.887 32.024 0.863 RESID 23 (V): H 8.327 8.327 7.956 0.371 RESID 24 (V): N 122.964 122.964 122.314 0.650 RESID 24 (V): HA 3.864 3.864 4.013 -0.149 RESID 24 (V): C 175.484 175.484 175.758 -0.274 RESID 24 (V): CA 62.544 62.544 62.846 -0.302 RESID 24 (V): CB 32.211 32.211 32.492 -0.281 RESID 24 (V): H 7.500 7.500 8.086 -0.586 RESID 25 (G): N 108.148 108.148 111.766 -3.618 RESID 25 (G): C 172.638 172.638 173.733 -1.095 RESID 25 (G): CA 45.200 45.200 44.671 0.529 RESID 25 (G): H 7.889 7.889 8.326 -0.437 RESID 26 (L): N 117.641 117.641 123.315 -5.674 RESID 26 (L): HA 4.156 4.156 4.783 -0.627 RESID 26 (L): C 175.230 175.230 176.250 -1.020 RESID 26 (L): CA 53.755 53.755 52.691 1.064 RESID 26 (L): CB 41.104 41.104 41.938 -0.834 RESID 26 (L): H 7.940 7.940 8.150 -0.210 N HA C CA CB H RESID 15 (Q): 2.940 -0.513 1.107 0.463 -0.126 -0.370 RESID 16 (G): 1.580 ----- -0.868 1.210 ----- 0.004 RESID 17 (I): -3.518 -0.138 -0.861 0.440 0.752 0.046 RESID 18 (A): -5.526 0.031 1.356 0.481 0.008 -0.236 RESID 19 (G): -4.573 ----- -0.744 0.170 ----- 0.108 RESID 20 (Q): -0.665 -0.092 -0.776 -0.473 1.786 -0.227 RESID 21 (R): -2.654 -0.005 0.223 0.939 -0.134 -0.200 RESID 22 (G): -3.899 ----- -1.053 1.321 ----- 0.158 RESID 23 (V): -0.908 -0.128 -1.997 -0.020 0.863 0.371 RESID 24 (V): 0.650 -0.149 -0.274 -0.302 -0.281 -0.586 RESID 25 (G): -3.618 ----- -1.095 0.529 ----- -0.437 RESID 26 (L): -5.674 -0.627 -1.020 1.064 -0.834 -0.210 DATA CS_STAT_INFO N RMS: 3.425 ppm Count: 36 Average Difference: 2.139 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 27 Average Difference: 0.241 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 39 Average Difference: 0.414 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 0.734 ppm Count: 39 Average Difference: -0.385 +/- 0.633 ppm DATA CS_STAT_INFO CB RMS: 0.833 ppm Count: 27 Average Difference: -0.272 +/- 0.803 ppm DATA CS_STAT_INFO HN RMS: 0.289 ppm Count: 36 Average Difference: 0.119 +/- 0.267 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.584 -0.243 RESID 14 (P): C 176.264 176.264 176.500 -0.236 RESID 14 (P): CA 62.203 62.203 62.331 -0.128 RESID 14 (P): CB 32.470 32.470 32.292 0.178 RESID 15 (Q): N 122.142 122.142 120.121 2.021 RESID 15 (Q): HA 4.265 4.265 4.279 -0.014 RESID 15 (Q): C 177.279 177.279 176.172 1.107 RESID 15 (Q): CA 55.947 55.947 55.885 0.062 RESID 15 (Q): CB 27.801 27.801 29.045 -1.244 RESID 15 (Q): H 8.370 8.370 8.237 0.133 RESID 16 (G): N 109.233 109.233 108.159 1.074 RESID 16 (G): C 172.944 172.944 174.213 -1.269 RESID 16 (G): CA 45.444 45.444 43.923 1.521 RESID 16 (G): H 8.149 8.149 8.361 -0.212 RESID 17 (I): N 116.996 116.996 120.958 -3.962 RESID 17 (I): HA 3.907 3.907 4.059 -0.152 RESID 17 (I): C 175.595 175.595 176.959 -1.364 RESID 17 (I): CA 61.777 61.777 61.254 0.523 RESID 17 (I): CB 39.074 39.074 38.281 0.793 RESID 17 (I): H 8.196 8.196 8.032 0.164 RESID 18 (A): N 125.626 125.626 132.299 -6.673 RESID 18 (A): HA 4.278 4.278 4.293 -0.015 RESID 18 (A): C 179.567 179.567 177.911 1.656 RESID 18 (A): CA 52.430 52.430 51.861 0.569 RESID 18 (A): CB 19.286 19.286 16.890 2.396 RESID 18 (A): H 8.109 8.109 8.688 -0.579 RESID 19 (G): N 105.179 105.179 109.043 -3.864 RESID 19 (G): C 173.364 173.364 173.460 -0.096 RESID 19 (G): CA 44.753 44.753 44.491 0.262 RESID 19 (G): H 8.265 8.265 7.765 0.500 RESID 20 (Q): N 119.272 119.272 119.531 -0.259 RESID 20 (Q): HA 4.052 4.052 4.479 -0.427 RESID 20 (Q): C 175.541 175.541 175.644 -0.103 RESID 20 (Q): CA 55.492 55.492 54.902 0.590 RESID 20 (Q): CB 30.287 30.287 30.058 0.229 RESID 20 (Q): H 8.213 8.213 8.275 -0.062 RESID 21 (R): N 123.788 123.788 122.599 1.189 RESID 21 (R): HA 4.209 4.209 4.181 0.028 RESID 21 (R): C 177.313 177.313 176.850 0.463 RESID 21 (R): CA 56.941 56.941 56.232 0.709 RESID 21 (R): CB 30.666 30.666 30.196 0.470 RESID 21 (R): H 8.356 8.356 8.602 -0.246 RESID 22 (G): N 109.946 109.946 114.616 -4.670 RESID 22 (G): C 173.066 173.066 173.742 -0.676 RESID 22 (G): CA 45.390 45.390 45.773 -0.383 RESID 22 (G): H 8.304 8.304 8.830 -0.526 RESID 23 (V): N 118.403 118.403 116.363 2.040 RESID 23 (V): HA 3.863 3.863 4.197 -0.334 RESID 23 (V): C 174.942 174.942 175.242 -0.300 RESID 23 (V): CA 62.234 62.234 60.357 1.877 RESID 23 (V): CB 32.887 32.887 33.780 -0.893 RESID 23 (V): H 8.327 8.327 7.597 0.730 RESID 24 (V): N 122.964 122.964 120.918 2.046 RESID 24 (V): HA 3.864 3.864 4.281 -0.417 RESID 24 (V): C 175.484 175.484 176.206 -0.722 RESID 24 (V): CA 62.544 62.544 62.719 -0.175 RESID 24 (V): CB 32.211 32.211 32.081 0.130 RESID 24 (V): H 7.500 7.500 8.257 -0.757 RESID 25 (G): N 108.148 108.148 111.565 -3.417 RESID 25 (G): C 172.638 172.638 173.231 -0.593 RESID 25 (G): CA 45.200 45.200 44.633 0.567 RESID 25 (G): H 7.889 7.889 8.742 -0.854 RESID 26 (L): N 117.641 117.641 120.183 -2.542 RESID 26 (L): HA 4.156 4.156 4.695 -0.539 RESID 26 (L): C 175.230 175.230 175.315 -0.085 RESID 26 (L): CA 53.755 53.755 53.456 0.299 RESID 26 (L): CB 41.104 41.104 44.265 -3.161 RESID 26 (L): H 7.940 7.940 8.681 -0.741 N HA C CA CB H RESID 15 (Q): 2.021 -0.014 1.107 0.062 -1.244 0.133 RESID 16 (G): 1.074 ----- -1.269 1.521 ----- -0.212 RESID 17 (I): -3.962 -0.152 -1.364 0.523 0.793 0.164 RESID 18 (A): -6.673 -0.015 1.656 0.569 2.396 -0.579 RESID 19 (G): -3.864 ----- -0.096 0.262 ----- 0.500 RESID 20 (Q): -0.259 -0.427 -0.103 0.590 0.229 -0.062 RESID 21 (R): 1.189 0.028 0.463 0.709 0.470 -0.246 RESID 22 (G): -4.670 ----- -0.676 -0.383 ----- -0.526 RESID 23 (V): 2.040 -0.334 -0.300 1.877 -0.893 0.730 RESID 24 (V): 2.046 -0.417 -0.722 -0.175 0.130 -0.757 RESID 25 (G): -3.417 ----- -0.593 0.567 ----- -0.854 RESID 26 (L): -2.542 -0.539 -0.085 0.299 -3.161 -0.741 DATA CS_STAT_INFO N RMS: 3.406 ppm Count: 36 Average Difference: 1.402 +/- 3.148 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 27 Average Difference: 0.236 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 39 Average Difference: 0.116 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.764 ppm Count: 39 Average Difference: -0.474 +/- 0.607 ppm DATA CS_STAT_INFO CB RMS: 1.457 ppm Count: 27 Average Difference: 0.039 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 36 Average Difference: 0.192 +/- 0.469 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.389 -0.048 RESID 14 (P): C 176.264 176.264 176.677 -0.413 RESID 14 (P): CA 62.203 62.203 62.917 -0.714 RESID 14 (P): CB 32.470 32.470 31.832 0.638 RESID 15 (Q): N 122.142 122.142 123.314 -1.172 RESID 15 (Q): HA 4.265 4.265 4.363 -0.098 RESID 15 (Q): C 177.279 177.279 177.024 0.255 RESID 15 (Q): CA 55.947 55.947 55.663 0.284 RESID 15 (Q): CB 27.801 27.801 29.327 -1.526 RESID 15 (Q): H 8.370 8.370 8.425 -0.055 RESID 16 (G): N 109.233 109.233 108.585 0.648 RESID 16 (G): C 172.944 172.944 174.555 -1.611 RESID 16 (G): CA 45.444 45.444 44.504 0.940 RESID 16 (G): H 8.149 8.149 8.373 -0.224 RESID 17 (I): N 116.996 116.996 121.227 -4.231 RESID 17 (I): HA 3.907 3.907 3.950 -0.043 RESID 17 (I): C 175.595 175.595 176.699 -1.104 RESID 17 (I): CA 61.777 61.777 61.176 0.601 RESID 17 (I): CB 39.074 39.074 37.811 1.263 RESID 17 (I): H 8.196 8.196 8.206 -0.009 RESID 18 (A): N 125.626 125.626 130.338 -4.712 RESID 18 (A): HA 4.278 4.278 4.243 0.035 RESID 18 (A): C 179.567 179.567 178.252 1.315 RESID 18 (A): CA 52.430 52.430 52.379 0.051 RESID 18 (A): CB 19.286 19.286 19.477 -0.191 RESID 18 (A): H 8.109 8.109 8.115 -0.006 RESID 19 (G): N 105.179 105.179 107.825 -2.646 RESID 19 (G): C 173.364 173.364 174.482 -1.118 RESID 19 (G): CA 44.753 44.753 44.500 0.253 RESID 19 (G): H 8.265 8.265 8.371 -0.106 RESID 20 (Q): N 119.272 119.272 118.995 0.277 RESID 20 (Q): HA 4.052 4.052 4.305 -0.253 RESID 20 (Q): C 175.541 175.541 176.848 -1.307 RESID 20 (Q): CA 55.492 55.492 55.470 0.022 RESID 20 (Q): CB 30.287 30.287 29.307 0.980 RESID 20 (Q): H 8.213 8.213 8.172 0.041 RESID 21 (R): N 123.788 123.788 121.457 2.331 RESID 21 (R): HA 4.209 4.209 4.346 -0.137 RESID 21 (R): C 177.313 177.313 176.879 0.434 RESID 21 (R): CA 56.941 56.941 56.179 0.762 RESID 21 (R): CB 30.666 30.666 30.699 -0.033 RESID 21 (R): H 8.356 8.356 8.404 -0.048 RESID 22 (G): N 109.946 109.946 113.079 -3.133 RESID 22 (G): C 173.066 173.066 174.397 -1.331 RESID 22 (G): CA 45.390 45.390 44.467 0.923 RESID 22 (G): H 8.304 8.304 8.513 -0.209 RESID 23 (V): N 118.403 118.403 122.584 -4.181 RESID 23 (V): HA 3.863 3.863 3.879 -0.016 RESID 23 (V): C 174.942 174.942 176.346 -1.404 RESID 23 (V): CA 62.234 62.234 61.628 0.606 RESID 23 (V): CB 32.887 32.887 32.550 0.337 RESID 23 (V): H 8.327 8.327 7.631 0.696 RESID 24 (V): N 122.964 122.964 125.127 -2.163 RESID 24 (V): HA 3.864 3.864 3.987 -0.123 RESID 24 (V): C 175.484 175.484 177.244 -1.760 RESID 24 (V): CA 62.544 62.544 63.519 -0.975 RESID 24 (V): CB 32.211 32.211 32.032 0.179 RESID 24 (V): H 7.500 7.500 8.304 -0.804 RESID 25 (G): N 108.148 108.148 114.548 -6.400 RESID 25 (G): C 172.638 172.638 174.039 -1.401 RESID 25 (G): CA 45.200 45.200 44.952 0.248 RESID 25 (G): H 7.889 7.889 8.349 -0.460 RESID 26 (L): N 117.641 117.641 123.383 -5.742 RESID 26 (L): HA 4.156 4.156 4.642 -0.486 RESID 26 (L): C 175.230 175.230 176.144 -0.914 RESID 26 (L): CA 53.755 53.755 53.749 0.006 RESID 26 (L): CB 41.104 41.104 42.448 -1.344 RESID 26 (L): H 7.940 7.940 8.693 -0.753 N HA C CA CB H RESID 15 (Q): -1.172 -0.098 0.255 0.284 -1.526 -0.055 RESID 16 (G): 0.648 ----- -1.611 0.940 ----- -0.224 RESID 17 (I): -4.231 -0.043 -1.104 0.601 1.263 -0.009 RESID 18 (A): -4.712 0.035 1.315 0.051 -0.191 -0.006 RESID 19 (G): -2.646 ----- -1.118 0.253 ----- -0.106 RESID 20 (Q): 0.277 -0.253 -1.307 0.022 0.980 0.041 RESID 21 (R): 2.331 -0.137 0.434 0.762 -0.033 -0.048 RESID 22 (G): -3.133 ----- -1.331 0.923 ----- -0.209 RESID 23 (V): -4.181 -0.016 -1.404 0.606 0.337 0.696 RESID 24 (V): -2.163 -0.123 -1.760 -0.975 0.179 -0.804 RESID 25 (G): -6.400 ----- -1.401 0.248 ----- -0.460 RESID 26 (L): -5.742 -0.486 -0.914 0.006 -1.344 -0.753 DATA CS_STAT_INFO N RMS: 3.779 ppm Count: 36 Average Difference: 2.578 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 27 Average Difference: 0.131 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 39 Average Difference: 0.742 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.601 ppm Count: 39 Average Difference: -0.222 +/- 0.566 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 27 Average Difference: -0.117 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 36 Average Difference: 0.149 +/- 0.338 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.575 -0.234 RESID 14 (P): C 176.264 176.264 176.653 -0.389 RESID 14 (P): CA 62.203 62.203 62.371 -0.168 RESID 14 (P): CB 32.470 32.470 32.519 -0.049 RESID 15 (Q): N 122.142 122.142 120.937 1.205 RESID 15 (Q): HA 4.265 4.265 4.358 -0.093 RESID 15 (Q): C 177.279 177.279 176.116 1.163 RESID 15 (Q): CA 55.947 55.947 55.390 0.557 RESID 15 (Q): CB 27.801 27.801 28.843 -1.042 RESID 15 (Q): H 8.370 8.370 8.322 0.048 RESID 16 (G): N 109.233 109.233 107.417 1.816 RESID 16 (G): C 172.944 172.944 174.530 -1.586 RESID 16 (G): CA 45.444 45.444 44.254 1.190 RESID 16 (G): H 8.149 8.149 8.249 -0.100 RESID 17 (I): N 116.996 116.996 120.715 -3.719 RESID 17 (I): HA 3.907 3.907 4.029 -0.122 RESID 17 (I): C 175.595 175.595 176.814 -1.219 RESID 17 (I): CA 61.777 61.777 61.103 0.674 RESID 17 (I): CB 39.074 39.074 38.221 0.853 RESID 17 (I): H 8.196 8.196 8.089 0.107 RESID 18 (A): N 125.626 125.626 130.416 -4.790 RESID 18 (A): HA 4.278 4.278 4.233 0.045 RESID 18 (A): C 179.567 179.567 177.887 1.680 RESID 18 (A): CA 52.430 52.430 52.020 0.410 RESID 18 (A): CB 19.286 19.286 19.380 -0.094 RESID 18 (A): H 8.109 8.109 8.301 -0.192 RESID 19 (G): N 105.179 105.179 109.525 -4.346 RESID 19 (G): C 173.364 173.364 174.513 -1.149 RESID 19 (G): CA 44.753 44.753 44.623 0.130 RESID 19 (G): H 8.265 8.265 8.163 0.102 RESID 20 (Q): N 119.272 119.272 120.206 -0.934 RESID 20 (Q): HA 4.052 4.052 4.380 -0.328 RESID 20 (Q): C 175.541 175.541 176.750 -1.209 RESID 20 (Q): CA 55.492 55.492 55.471 0.021 RESID 20 (Q): CB 30.287 30.287 29.161 1.126 RESID 20 (Q): H 8.213 8.213 8.249 -0.036 RESID 21 (R): N 123.788 123.788 124.777 -0.989 RESID 21 (R): HA 4.209 4.209 4.268 -0.059 RESID 21 (R): C 177.313 177.313 176.922 0.391 RESID 21 (R): CA 56.941 56.941 56.277 0.664 RESID 21 (R): CB 30.666 30.666 30.856 -0.190 RESID 21 (R): H 8.356 8.356 8.486 -0.130 RESID 22 (G): N 109.946 109.946 111.484 -1.538 RESID 22 (G): C 173.066 173.066 174.383 -1.317 RESID 22 (G): CA 45.390 45.390 44.309 1.081 RESID 22 (G): H 8.304 8.304 8.214 0.090 RESID 23 (V): N 118.403 118.403 119.488 -1.085 RESID 23 (V): HA 3.863 3.863 4.017 -0.154 RESID 23 (V): C 174.942 174.942 176.834 -1.892 RESID 23 (V): CA 62.234 62.234 62.198 0.036 RESID 23 (V): CB 32.887 32.887 32.364 0.523 RESID 23 (V): H 8.327 8.327 8.002 0.325 RESID 24 (V): N 122.964 122.964 122.818 0.146 RESID 24 (V): HA 3.864 3.864 4.010 -0.146 RESID 24 (V): C 175.484 175.484 175.776 -0.292 RESID 24 (V): CA 62.544 62.544 62.859 -0.315 RESID 24 (V): CB 32.211 32.211 32.360 -0.149 RESID 24 (V): H 7.500 7.500 8.159 -0.659 RESID 25 (G): N 108.148 108.148 111.166 -3.018 RESID 25 (G): C 172.638 172.638 173.819 -1.181 RESID 25 (G): CA 45.200 45.200 44.748 0.452 RESID 25 (G): H 7.889 7.889 8.316 -0.427 RESID 26 (L): N 117.641 117.641 124.603 -6.962 RESID 26 (L): HA 4.156 4.156 4.705 -0.549 RESID 26 (L): C 175.230 175.230 176.460 -1.230 RESID 26 (L): CA 53.755 53.755 52.891 0.864 RESID 26 (L): CB 41.104 41.104 41.447 -0.343 RESID 26 (L): H 7.940 7.940 8.256 -0.316 N HA C CA CB H RESID 15 (Q): 1.205 -0.093 1.163 0.557 -1.042 0.048 RESID 16 (G): 1.816 ----- -1.586 1.190 ----- -0.100 RESID 17 (I): -3.719 -0.122 -1.219 0.674 0.853 0.107 RESID 18 (A): -4.790 0.045 1.680 0.410 -0.094 -0.192 RESID 19 (G): -4.346 ----- -1.149 0.130 ----- 0.102 RESID 20 (Q): -0.934 -0.328 -1.209 0.021 1.126 -0.036 RESID 21 (R): -0.989 -0.059 0.391 0.664 -0.190 -0.130 RESID 22 (G): -1.538 ----- -1.317 1.081 ----- 0.090 RESID 23 (V): -1.085 -0.154 -1.892 0.036 0.523 0.325 RESID 24 (V): 0.146 -0.146 -0.292 -0.315 -0.149 -0.659 RESID 25 (G): -3.018 ----- -1.181 0.452 ----- -0.427 RESID 26 (L): -6.962 -0.549 -1.230 0.864 -0.343 -0.316 DATA CS_STAT_INFO N RMS: 3.116 ppm Count: 36 Average Difference: 2.002 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 27 Average Difference: 0.183 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 39 Average Difference: 0.578 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 0.634 ppm Count: 39 Average Difference: -0.421 +/- 0.480 ppm DATA CS_STAT_INFO CB RMS: 0.655 ppm Count: 27 Average Difference: -0.154 +/- 0.649 ppm DATA CS_STAT_INFO HN RMS: 0.273 ppm Count: 36 Average Difference: 0.087 +/- 0.262 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.520 -0.179 RESID 14 (P): C 176.264 176.264 176.676 -0.412 RESID 14 (P): CA 62.203 62.203 62.142 0.061 RESID 14 (P): CB 32.470 32.470 32.414 0.056 RESID 15 (Q): N 122.142 122.142 120.507 1.635 RESID 15 (Q): HA 4.265 4.265 4.219 0.046 RESID 15 (Q): C 177.279 177.279 176.733 0.546 RESID 15 (Q): CA 55.947 55.947 55.988 -0.041 RESID 15 (Q): CB 27.801 27.801 29.602 -1.801 RESID 15 (Q): H 8.370 8.370 8.377 -0.007 RESID 16 (G): N 109.233 109.233 112.288 -3.055 RESID 16 (G): C 172.944 172.944 174.417 -1.473 RESID 16 (G): CA 45.444 45.444 44.845 0.599 RESID 16 (G): H 8.149 8.149 8.474 -0.325 RESID 17 (I): N 116.996 116.996 121.012 -4.016 RESID 17 (I): HA 3.907 3.907 4.318 -0.411 RESID 17 (I): C 175.595 175.595 175.957 -0.362 RESID 17 (I): CA 61.777 61.777 60.456 1.321 RESID 17 (I): CB 39.074 39.074 40.045 -0.971 RESID 17 (I): H 8.196 8.196 7.976 0.221 RESID 18 (A): N 125.626 125.626 130.664 -5.038 RESID 18 (A): HA 4.278 4.278 4.345 -0.067 RESID 18 (A): C 179.567 179.567 177.478 2.089 RESID 18 (A): CA 52.430 52.430 51.843 0.587 RESID 18 (A): CB 19.286 19.286 17.133 2.154 RESID 18 (A): H 8.109 8.109 8.807 -0.698 RESID 19 (G): N 105.179 105.179 107.472 -2.293 RESID 19 (G): C 173.364 173.364 172.908 0.456 RESID 19 (G): CA 44.753 44.753 44.378 0.375 RESID 19 (G): H 8.265 8.265 7.707 0.558 RESID 20 (Q): N 119.272 119.272 120.250 -0.978 RESID 20 (Q): HA 4.052 4.052 4.483 -0.431 RESID 20 (Q): C 175.541 175.541 175.557 -0.016 RESID 20 (Q): CA 55.492 55.492 55.166 0.326 RESID 20 (Q): CB 30.287 30.287 30.194 0.093 RESID 20 (Q): H 8.213 8.213 8.270 -0.057 RESID 21 (R): N 123.788 123.788 124.078 -0.290 RESID 21 (R): HA 4.209 4.209 4.249 -0.040 RESID 21 (R): C 177.313 177.313 177.223 0.090 RESID 21 (R): CA 56.941 56.941 56.023 0.918 RESID 21 (R): CB 30.666 30.666 30.967 -0.301 RESID 21 (R): H 8.356 8.356 8.498 -0.142 RESID 22 (G): N 109.946 109.946 112.782 -2.836 RESID 22 (G): C 173.066 173.066 174.206 -1.140 RESID 22 (G): CA 45.390 45.390 44.262 1.128 RESID 22 (G): H 8.304 8.304 8.283 0.021 RESID 23 (V): N 118.403 118.403 119.537 -1.134 RESID 23 (V): HA 3.863 3.863 4.094 -0.231 RESID 23 (V): C 174.942 174.942 176.748 -1.806 RESID 23 (V): CA 62.234 62.234 61.803 0.431 RESID 23 (V): CB 32.887 32.887 32.369 0.518 RESID 23 (V): H 8.327 8.327 8.019 0.308 RESID 24 (V): N 122.964 122.964 125.231 -2.267 RESID 24 (V): HA 3.864 3.864 4.012 -0.148 RESID 24 (V): C 175.484 175.484 176.951 -1.467 RESID 24 (V): CA 62.544 62.544 63.601 -1.057 RESID 24 (V): CB 32.211 32.211 32.744 -0.533 RESID 24 (V): H 7.500 7.500 8.195 -0.695 RESID 25 (G): N 108.148 108.148 115.032 -6.884 RESID 25 (G): C 172.638 172.638 173.114 -0.476 RESID 25 (G): CA 45.200 45.200 44.875 0.325 RESID 25 (G): H 7.889 7.889 8.385 -0.496 RESID 26 (L): N 117.641 117.641 120.391 -2.750 RESID 26 (L): HA 4.156 4.156 4.585 -0.429 RESID 26 (L): C 175.230 175.230 175.353 -0.123 RESID 26 (L): CA 53.755 53.755 53.064 0.691 RESID 26 (L): CB 41.104 41.104 43.366 -2.262 RESID 26 (L): H 7.940 7.940 8.167 -0.227 N HA C CA CB H RESID 15 (Q): 1.635 0.046 0.546 -0.041 -1.801 -0.007 RESID 16 (G): -3.055 ----- -1.473 0.599 ----- -0.325 RESID 17 (I): -4.016 -0.411 -0.362 1.321 -0.971 0.221 RESID 18 (A): -5.038 -0.067 2.089 0.587 2.154 -0.698 RESID 19 (G): -2.293 ----- 0.456 0.375 ----- 0.558 RESID 20 (Q): -0.978 -0.431 -0.016 0.326 0.093 -0.057 RESID 21 (R): -0.290 -0.040 0.090 0.918 -0.301 -0.142 RESID 22 (G): -2.836 ----- -1.140 1.128 ----- 0.021 RESID 23 (V): -1.134 -0.231 -1.806 0.431 0.518 0.308 RESID 24 (V): -2.267 -0.148 -1.467 -1.057 -0.533 -0.695 RESID 25 (G): -6.884 ----- -0.476 0.325 ----- -0.496 RESID 26 (L): -2.750 -0.429 -0.123 0.691 -2.262 -0.227 DATA CS_STAT_INFO N RMS: 3.430 ppm Count: 36 Average Difference: 2.476 +/- 2.407 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 27 Average Difference: 0.211 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 39 Average Difference: 0.260 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 0.735 ppm Count: 39 Average Difference: -0.426 +/- 0.607 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 27 Average Difference: 0.255 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 36 Average Difference: 0.116 +/- 0.396 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.633 -0.292 RESID 14 (P): C 176.264 176.264 176.476 -0.212 RESID 14 (P): CA 62.203 62.203 62.378 -0.175 RESID 14 (P): CB 32.470 32.470 32.358 0.112 RESID 15 (Q): N 122.142 122.142 119.948 2.194 RESID 15 (Q): HA 4.265 4.265 4.365 -0.100 RESID 15 (Q): C 177.279 177.279 176.238 1.041 RESID 15 (Q): CA 55.947 55.947 55.334 0.613 RESID 15 (Q): CB 27.801 27.801 28.895 -1.094 RESID 15 (Q): H 8.370 8.370 8.231 0.139 RESID 16 (G): N 109.233 109.233 107.503 1.730 RESID 16 (G): C 172.944 172.944 174.486 -1.542 RESID 16 (G): CA 45.444 45.444 44.178 1.266 RESID 16 (G): H 8.149 8.149 8.343 -0.194 RESID 17 (I): N 116.996 116.996 117.585 -0.589 RESID 17 (I): HA 3.907 3.907 4.195 -0.288 RESID 17 (I): C 175.595 175.595 175.772 -0.177 RESID 17 (I): CA 61.777 61.777 61.018 0.759 RESID 17 (I): CB 39.074 39.074 38.723 0.351 RESID 17 (I): H 8.196 8.196 7.973 0.223 RESID 18 (A): N 125.626 125.626 127.588 -1.962 RESID 18 (A): HA 4.278 4.278 4.318 -0.040 RESID 18 (A): C 179.567 179.567 178.101 1.466 RESID 18 (A): CA 52.430 52.430 52.080 0.350 RESID 18 (A): CB 19.286 19.286 19.092 0.194 RESID 18 (A): H 8.109 8.109 8.249 -0.140 RESID 19 (G): N 105.179 105.179 108.184 -3.005 RESID 19 (G): C 173.364 173.364 174.589 -1.225 RESID 19 (G): CA 44.753 44.753 44.549 0.204 RESID 19 (G): H 8.265 8.265 8.325 -0.060 RESID 20 (Q): N 119.272 119.272 120.414 -1.142 RESID 20 (Q): HA 4.052 4.052 4.141 -0.089 RESID 20 (Q): C 175.541 175.541 176.764 -1.223 RESID 20 (Q): CA 55.492 55.492 55.710 -0.218 RESID 20 (Q): CB 30.287 30.287 28.611 1.676 RESID 20 (Q): H 8.213 8.213 8.330 -0.117 RESID 21 (R): N 123.788 123.788 125.721 -1.933 RESID 21 (R): HA 4.209 4.209 4.147 0.062 RESID 21 (R): C 177.313 177.313 177.079 0.234 RESID 21 (R): CA 56.941 56.941 56.237 0.704 RESID 21 (R): CB 30.666 30.666 30.977 -0.311 RESID 21 (R): H 8.356 8.356 8.486 -0.130 RESID 22 (G): N 109.946 109.946 112.854 -2.908 RESID 22 (G): C 173.066 173.066 174.214 -1.148 RESID 22 (G): CA 45.390 45.390 44.217 1.173 RESID 22 (G): H 8.304 8.304 8.274 0.030 RESID 23 (V): N 118.403 118.403 118.316 0.087 RESID 23 (V): HA 3.863 3.863 4.137 -0.274 RESID 23 (V): C 174.942 174.942 176.563 -1.621 RESID 23 (V): CA 62.234 62.234 61.496 0.738 RESID 23 (V): CB 32.887 32.887 32.558 0.329 RESID 23 (V): H 8.327 8.327 7.940 0.387 RESID 24 (V): N 122.964 122.964 121.243 1.721 RESID 24 (V): HA 3.864 3.864 4.015 -0.151 RESID 24 (V): C 175.484 175.484 176.435 -0.951 RESID 24 (V): CA 62.544 62.544 62.913 -0.369 RESID 24 (V): CB 32.211 32.211 32.219 -0.009 RESID 24 (V): H 7.500 7.500 7.933 -0.433 RESID 25 (G): N 108.148 108.148 112.368 -4.220 RESID 25 (G): C 172.638 172.638 174.115 -1.477 RESID 25 (G): CA 45.200 45.200 44.743 0.457 RESID 25 (G): H 7.889 7.889 8.314 -0.425 RESID 26 (L): N 117.641 117.641 124.674 -7.033 RESID 26 (L): HA 4.156 4.156 4.606 -0.450 RESID 26 (L): C 175.230 175.230 176.467 -1.237 RESID 26 (L): CA 53.755 53.755 53.414 0.341 RESID 26 (L): CB 41.104 41.104 41.404 -0.299 RESID 26 (L): H 7.940 7.940 8.273 -0.333 N HA C CA CB H RESID 15 (Q): 2.194 -0.100 1.041 0.613 -1.094 0.139 RESID 16 (G): 1.730 ----- -1.542 1.266 ----- -0.194 RESID 17 (I): -0.589 -0.288 -0.177 0.759 0.351 0.223 RESID 18 (A): -1.962 -0.040 1.466 0.350 0.194 -0.140 RESID 19 (G): -3.005 ----- -1.225 0.204 ----- -0.060 RESID 20 (Q): -1.142 -0.089 -1.223 -0.218 1.676 -0.117 RESID 21 (R): -1.933 0.062 0.234 0.704 -0.311 -0.130 RESID 22 (G): -2.908 ----- -1.148 1.173 ----- 0.030 RESID 23 (V): 0.087 -0.274 -1.621 0.738 0.329 0.387 RESID 24 (V): 1.721 -0.151 -0.951 -0.369 -0.009 -0.433 RESID 25 (G): -4.220 ----- -1.477 0.457 ----- -0.425 RESID 26 (L): -7.033 -0.450 -1.237 0.341 -0.299 -0.333 DATA CS_STAT_INFO N RMS: 2.622 ppm Count: 36 Average Difference: 1.406 +/- 2.244 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 27 Average Difference: 0.181 +/- 0.149 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 39 Average Difference: 0.566 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 0.642 ppm Count: 39 Average Difference: -0.440 +/- 0.474 ppm DATA CS_STAT_INFO CB RMS: 0.702 ppm Count: 27 Average Difference: -0.189 +/- 0.688 ppm DATA CS_STAT_INFO HN RMS: 0.236 ppm Count: 36 Average Difference: 0.076 +/- 0.227 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.599 -0.258 RESID 14 (P): C 176.264 176.264 176.517 -0.253 RESID 14 (P): CA 62.203 62.203 62.303 -0.100 RESID 14 (P): CB 32.470 32.470 32.861 -0.391 RESID 15 (Q): N 122.142 122.142 119.823 2.319 RESID 15 (Q): HA 4.265 4.265 4.347 -0.082 RESID 15 (Q): C 177.279 177.279 175.606 1.673 RESID 15 (Q): CA 55.947 55.947 55.593 0.354 RESID 15 (Q): CB 27.801 27.801 29.580 -1.779 RESID 15 (Q): H 8.370 8.370 8.446 -0.076 RESID 16 (G): N 109.233 109.233 108.902 0.331 RESID 16 (G): C 172.944 172.944 173.667 -0.723 RESID 16 (G): CA 45.444 45.444 44.358 1.087 RESID 16 (G): H 8.149 8.149 8.406 -0.257 RESID 17 (I): N 116.996 116.996 119.792 -2.796 RESID 17 (I): HA 3.907 3.907 4.100 -0.193 RESID 17 (I): C 175.595 175.595 176.986 -1.391 RESID 17 (I): CA 61.777 61.777 60.546 1.231 RESID 17 (I): CB 39.074 39.074 37.553 1.521 RESID 17 (I): H 8.196 8.196 8.223 -0.027 RESID 18 (A): N 125.626 125.626 131.603 -5.977 RESID 18 (A): HA 4.278 4.278 4.230 0.048 RESID 18 (A): C 179.567 179.567 177.684 1.883 RESID 18 (A): CA 52.430 52.430 52.028 0.402 RESID 18 (A): CB 19.286 19.286 17.454 1.832 RESID 18 (A): H 8.109 8.109 8.712 -0.603 RESID 19 (G): N 105.179 105.179 109.728 -4.549 RESID 19 (G): C 173.364 173.364 172.704 0.660 RESID 19 (G): CA 44.753 44.753 44.848 -0.095 RESID 19 (G): H 8.265 8.265 7.922 0.343 RESID 20 (Q): N 119.272 119.272 118.105 1.167 RESID 20 (Q): HA 4.052 4.052 4.412 -0.360 RESID 20 (Q): C 175.541 175.541 174.648 0.893 RESID 20 (Q): CA 55.492 55.492 54.783 0.709 RESID 20 (Q): CB 30.287 30.287 30.619 -0.332 RESID 20 (Q): H 8.213 8.213 8.189 0.024 RESID 21 (R): N 123.788 123.788 124.442 -0.654 RESID 21 (R): HA 4.209 4.209 4.175 0.034 RESID 21 (R): C 177.313 177.313 176.791 0.522 RESID 21 (R): CA 56.941 56.941 56.325 0.617 RESID 21 (R): CB 30.666 30.666 30.596 0.070 RESID 21 (R): H 8.356 8.356 8.672 -0.316 RESID 22 (G): N 109.946 109.946 114.568 -4.622 RESID 22 (G): C 173.066 173.066 173.990 -0.924 RESID 22 (G): CA 45.390 45.390 45.616 -0.226 RESID 22 (G): H 8.304 8.304 8.520 -0.216 RESID 23 (V): N 118.403 118.403 117.380 1.023 RESID 23 (V): HA 3.863 3.863 4.230 -0.367 RESID 23 (V): C 174.942 174.942 174.980 -0.038 RESID 23 (V): CA 62.234 62.234 61.067 1.167 RESID 23 (V): CB 32.887 32.887 33.331 -0.444 RESID 23 (V): H 8.327 8.327 7.618 0.709 RESID 24 (V): N 122.964 122.964 120.115 2.849 RESID 24 (V): HA 3.864 3.864 4.315 -0.451 RESID 24 (V): C 175.484 175.484 176.045 -0.561 RESID 24 (V): CA 62.544 62.544 62.553 -0.009 RESID 24 (V): CB 32.211 32.211 32.132 0.079 RESID 24 (V): H 7.500 7.500 8.212 -0.712 RESID 25 (G): N 108.148 108.148 111.595 -3.447 RESID 25 (G): C 172.638 172.638 173.562 -0.924 RESID 25 (G): CA 45.200 45.200 44.559 0.641 RESID 25 (G): H 7.889 7.889 8.591 -0.702 RESID 26 (L): N 117.641 117.641 121.614 -3.973 RESID 26 (L): HA 4.156 4.156 4.725 -0.569 RESID 26 (L): C 175.230 175.230 175.899 -0.669 RESID 26 (L): CA 53.755 53.755 53.574 0.181 RESID 26 (L): CB 41.104 41.104 42.649 -1.545 RESID 26 (L): H 7.940 7.940 8.681 -0.741 N HA C CA CB H RESID 15 (Q): 2.319 -0.082 1.673 0.354 -1.779 -0.076 RESID 16 (G): 0.331 ----- -0.723 1.087 ----- -0.257 RESID 17 (I): -2.796 -0.193 -1.391 1.231 1.521 -0.027 RESID 18 (A): -5.977 0.048 1.883 0.402 1.832 -0.603 RESID 19 (G): -4.549 ----- 0.660 -0.095 ----- 0.343 RESID 20 (Q): 1.167 -0.360 0.893 0.709 -0.332 0.024 RESID 21 (R): -0.654 0.034 0.522 0.617 0.070 -0.316 RESID 22 (G): -4.622 ----- -0.924 -0.226 ----- -0.216 RESID 23 (V): 1.023 -0.367 -0.038 1.167 -0.444 0.709 RESID 24 (V): 2.849 -0.451 -0.561 -0.009 0.079 -0.712 RESID 25 (G): -3.447 ----- -0.924 0.641 ----- -0.702 RESID 26 (L): -3.973 -0.569 -0.669 0.181 -1.545 -0.741 DATA CS_STAT_INFO N RMS: 3.313 ppm Count: 36 Average Difference: 1.511 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 27 Average Difference: 0.246 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 39 Average Difference: -0.066 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 0.659 ppm Count: 39 Average Difference: -0.449 +/- 0.489 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 27 Average Difference: 0.026 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 36 Average Difference: 0.202 +/- 0.405 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.494 -0.153 RESID 14 (P): C 176.264 176.264 176.469 -0.205 RESID 14 (P): CA 62.203 62.203 62.325 -0.122 RESID 14 (P): CB 32.470 32.470 32.374 0.096 RESID 15 (Q): N 122.142 122.142 121.142 1.000 RESID 15 (Q): HA 4.265 4.265 4.256 0.009 RESID 15 (Q): C 177.279 177.279 176.690 0.589 RESID 15 (Q): CA 55.947 55.947 56.267 -0.320 RESID 15 (Q): CB 27.801 27.801 29.145 -1.344 RESID 15 (Q): H 8.370 8.370 8.325 0.045 RESID 16 (G): N 109.233 109.233 109.200 0.033 RESID 16 (G): C 172.944 172.944 174.339 -1.395 RESID 16 (G): CA 45.444 45.444 44.350 1.094 RESID 16 (G): H 8.149 8.149 8.297 -0.148 RESID 17 (I): N 116.996 116.996 120.765 -3.769 RESID 17 (I): HA 3.907 3.907 4.006 -0.099 RESID 17 (I): C 175.595 175.595 176.575 -0.980 RESID 17 (I): CA 61.777 61.777 61.039 0.738 RESID 17 (I): CB 39.074 39.074 38.418 0.656 RESID 17 (I): H 8.196 8.196 8.048 0.148 RESID 18 (A): N 125.626 125.626 129.991 -4.365 RESID 18 (A): HA 4.278 4.278 4.261 0.017 RESID 18 (A): C 179.567 179.567 177.874 1.693 RESID 18 (A): CA 52.430 52.430 51.789 0.641 RESID 18 (A): CB 19.286 19.286 19.322 -0.036 RESID 18 (A): H 8.109 8.109 8.216 -0.107 RESID 19 (G): N 105.179 105.179 109.260 -4.081 RESID 19 (G): C 173.364 173.364 174.471 -1.107 RESID 19 (G): CA 44.753 44.753 44.526 0.227 RESID 19 (G): H 8.265 8.265 8.156 0.109 RESID 20 (Q): N 119.272 119.272 119.878 -0.606 RESID 20 (Q): HA 4.052 4.052 4.277 -0.225 RESID 20 (Q): C 175.541 175.541 176.670 -1.129 RESID 20 (Q): CA 55.492 55.492 55.823 -0.331 RESID 20 (Q): CB 30.287 30.287 28.946 1.341 RESID 20 (Q): H 8.213 8.213 8.284 -0.071 RESID 21 (R): N 123.788 123.788 124.693 -0.905 RESID 21 (R): HA 4.209 4.209 4.280 -0.071 RESID 21 (R): C 177.313 177.313 176.747 0.566 RESID 21 (R): CA 56.941 56.941 56.262 0.679 RESID 21 (R): CB 30.666 30.666 30.910 -0.244 RESID 21 (R): H 8.356 8.356 8.432 -0.076 RESID 22 (G): N 109.946 109.946 112.220 -2.274 RESID 22 (G): C 173.066 173.066 174.509 -1.443 RESID 22 (G): CA 45.390 45.390 44.451 0.939 RESID 22 (G): H 8.304 8.304 8.319 -0.015 RESID 23 (V): N 118.403 118.403 120.943 -2.540 RESID 23 (V): HA 3.863 3.863 4.069 -0.206 RESID 23 (V): C 174.942 174.942 176.282 -1.340 RESID 23 (V): CA 62.234 62.234 61.112 1.122 RESID 23 (V): CB 32.887 32.887 32.936 -0.049 RESID 23 (V): H 8.327 8.327 7.855 0.472 RESID 24 (V): N 122.964 122.964 120.528 2.436 RESID 24 (V): HA 3.864 3.864 4.085 -0.221 RESID 24 (V): C 175.484 175.484 176.160 -0.676 RESID 24 (V): CA 62.544 62.544 62.866 -0.322 RESID 24 (V): CB 32.211 32.211 32.053 0.158 RESID 24 (V): H 7.500 7.500 8.117 -0.617 RESID 25 (G): N 108.148 108.148 111.383 -3.235 RESID 25 (G): C 172.638 172.638 173.388 -0.750 RESID 25 (G): CA 45.200 45.200 44.827 0.373 RESID 25 (G): H 7.889 7.889 8.628 -0.739 RESID 26 (L): N 117.641 117.641 121.980 -4.339 RESID 26 (L): HA 4.156 4.156 4.752 -0.596 RESID 26 (L): C 175.230 175.230 175.963 -0.733 RESID 26 (L): CA 53.755 53.755 53.662 0.093 RESID 26 (L): CB 41.104 41.104 42.753 -1.649 RESID 26 (L): H 7.940 7.940 8.648 -0.708 N HA C CA CB H RESID 15 (Q): 1.000 0.009 0.589 -0.320 -1.344 0.045 RESID 16 (G): 0.033 ----- -1.395 1.094 ----- -0.148 RESID 17 (I): -3.769 -0.099 -0.980 0.738 0.656 0.148 RESID 18 (A): -4.365 0.017 1.693 0.641 -0.036 -0.107 RESID 19 (G): -4.081 ----- -1.107 0.227 ----- 0.109 RESID 20 (Q): -0.606 -0.225 -1.129 -0.331 1.341 -0.071 RESID 21 (R): -0.905 -0.071 0.566 0.679 -0.244 -0.076 RESID 22 (G): -2.274 ----- -1.443 0.939 ----- -0.015 RESID 23 (V): -2.540 -0.206 -1.340 1.122 -0.049 0.472 RESID 24 (V): 2.436 -0.221 -0.676 -0.322 0.158 -0.617 RESID 25 (G): -3.235 ----- -0.750 0.373 ----- -0.739 RESID 26 (L): -4.339 -0.596 -0.733 0.093 -1.649 -0.708 DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 36 Average Difference: 1.871 +/- 2.390 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 27 Average Difference: 0.173 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 39 Average Difference: 0.477 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 0.600 ppm Count: 39 Average Difference: -0.360 +/- 0.486 ppm DATA CS_STAT_INFO CB RMS: 0.834 ppm Count: 27 Average Difference: 0.035 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 36 Average Difference: 0.130 +/- 0.317 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.953 -0.612 RESID 14 (P): C 176.264 176.264 176.554 -0.290 RESID 14 (P): CA 62.203 62.203 62.728 -0.525 RESID 14 (P): CB 32.470 32.470 32.944 -0.474 RESID 15 (Q): N 122.142 122.142 119.017 3.125 RESID 15 (Q): HA 4.265 4.265 4.634 -0.369 RESID 15 (Q): C 177.279 177.279 176.575 0.704 RESID 15 (Q): CA 55.947 55.947 56.066 -0.119 RESID 15 (Q): CB 27.801 27.801 27.661 0.140 RESID 15 (Q): H 8.370 8.370 8.671 -0.301 RESID 16 (G): N 109.233 109.233 108.504 0.729 RESID 16 (G): C 172.944 172.944 173.885 -0.941 RESID 16 (G): CA 45.444 45.444 44.872 0.572 RESID 16 (G): H 8.149 8.149 8.562 -0.413 RESID 17 (I): N 116.996 116.996 120.048 -3.052 RESID 17 (I): HA 3.907 3.907 4.357 -0.450 RESID 17 (I): C 175.595 175.595 175.688 -0.093 RESID 17 (I): CA 61.777 61.777 59.325 2.452 RESID 17 (I): CB 39.074 39.074 39.292 -0.218 RESID 17 (I): H 8.196 8.196 7.935 0.261 RESID 18 (A): N 125.626 125.626 127.647 -2.021 RESID 18 (A): HA 4.278 4.278 4.416 -0.138 RESID 18 (A): C 179.567 179.567 177.483 2.084 RESID 18 (A): CA 52.430 52.430 51.637 0.793 RESID 18 (A): CB 19.286 19.286 17.257 2.029 RESID 18 (A): H 8.109 8.109 8.584 -0.475 RESID 19 (G): N 105.179 105.179 109.368 -4.189 RESID 19 (G): C 173.364 173.364 173.493 -0.129 RESID 19 (G): CA 44.753 44.753 44.338 0.415 RESID 19 (G): H 8.265 8.265 7.689 0.576 RESID 20 (Q): N 119.272 119.272 120.199 -0.927 RESID 20 (Q): HA 4.052 4.052 4.343 -0.291 RESID 20 (Q): C 175.541 175.541 176.283 -0.742 RESID 20 (Q): CA 55.492 55.492 55.274 0.218 RESID 20 (Q): CB 30.287 30.287 29.124 1.163 RESID 20 (Q): H 8.213 8.213 8.255 -0.042 RESID 21 (R): N 123.788 123.788 125.891 -2.103 RESID 21 (R): HA 4.209 4.209 4.359 -0.150 RESID 21 (R): C 177.313 177.313 175.588 1.725 RESID 21 (R): CA 56.941 56.941 56.560 0.381 RESID 21 (R): CB 30.666 30.666 30.962 -0.296 RESID 21 (R): H 8.356 8.356 8.851 -0.495 RESID 22 (G): N 109.946 109.946 111.985 -2.039 RESID 22 (G): C 173.066 173.066 173.903 -0.837 RESID 22 (G): CA 45.390 45.390 44.563 0.827 RESID 22 (G): H 8.304 8.304 8.284 0.020 RESID 23 (V): N 118.403 118.403 116.324 2.079 RESID 23 (V): HA 3.863 3.863 4.345 -0.482 RESID 23 (V): C 174.942 174.942 176.137 -1.195 RESID 23 (V): CA 62.234 62.234 61.367 0.867 RESID 23 (V): CB 32.887 32.887 32.752 0.135 RESID 23 (V): H 8.327 8.327 7.964 0.363 RESID 24 (V): N 122.964 122.964 121.865 1.099 RESID 24 (V): HA 3.864 3.864 4.081 -0.217 RESID 24 (V): C 175.484 175.484 176.487 -1.003 RESID 24 (V): CA 62.544 62.544 62.567 -0.023 RESID 24 (V): CB 32.211 32.211 32.123 0.088 RESID 24 (V): H 7.500 7.500 7.993 -0.493 RESID 25 (G): N 108.148 108.148 113.417 -5.269 RESID 25 (G): C 172.638 172.638 173.341 -0.703 RESID 25 (G): CA 45.200 45.200 44.450 0.750 RESID 25 (G): H 7.889 7.889 8.755 -0.866 RESID 26 (L): N 117.641 117.641 121.090 -3.449 RESID 26 (L): HA 4.156 4.156 4.728 -0.572 RESID 26 (L): C 175.230 175.230 175.880 -0.650 RESID 26 (L): CA 53.755 53.755 53.263 0.492 RESID 26 (L): CB 41.104 41.104 43.588 -2.484 RESID 26 (L): H 7.940 7.940 8.700 -0.760 N HA C CA CB H RESID 15 (Q): 3.125 -0.369 0.704 -0.119 0.140 -0.301 RESID 16 (G): 0.729 ----- -0.941 0.572 ----- -0.413 RESID 17 (I): -3.052 -0.450 -0.093 2.452 -0.218 0.261 RESID 18 (A): -2.021 -0.138 2.084 0.793 2.029 -0.475 RESID 19 (G): -4.189 ----- -0.129 0.415 ----- 0.576 RESID 20 (Q): -0.927 -0.291 -0.742 0.218 1.163 -0.042 RESID 21 (R): -2.103 -0.150 1.725 0.381 -0.296 -0.495 RESID 22 (G): -2.039 ----- -0.837 0.827 ----- 0.020 RESID 23 (V): 2.079 -0.482 -1.195 0.867 0.135 0.363 RESID 24 (V): 1.099 -0.217 -1.003 -0.023 0.088 -0.493 RESID 25 (G): -5.269 ----- -0.703 0.750 ----- -0.866 RESID 26 (L): -3.449 -0.572 -0.650 0.492 -2.484 -0.760 DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 36 Average Difference: 1.319 +/- 2.387 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 27 Average Difference: 0.366 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 39 Average Difference: 0.104 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 39 Average Difference: -0.536 +/- 0.686 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 27 Average Difference: -0.093 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 36 Average Difference: 0.207 +/- 0.424 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.590 -0.249 RESID 14 (P): C 176.264 176.264 176.698 -0.434 RESID 14 (P): CA 62.203 62.203 62.230 -0.027 RESID 14 (P): CB 32.470 32.470 32.389 0.081 RESID 15 (Q): N 122.142 122.142 120.445 1.697 RESID 15 (Q): HA 4.265 4.265 4.217 0.048 RESID 15 (Q): C 177.279 177.279 176.355 0.924 RESID 15 (Q): CA 55.947 55.947 56.012 -0.065 RESID 15 (Q): CB 27.801 27.801 28.907 -1.106 RESID 15 (Q): H 8.370 8.370 8.219 0.151 RESID 16 (G): N 109.233 109.233 108.808 0.425 RESID 16 (G): C 172.944 172.944 174.188 -1.244 RESID 16 (G): CA 45.444 45.444 44.605 0.839 RESID 16 (G): H 8.149 8.149 8.412 -0.263 RESID 17 (I): N 116.996 116.996 121.309 -4.313 RESID 17 (I): HA 3.907 3.907 4.257 -0.350 RESID 17 (I): C 175.595 175.595 175.829 -0.234 RESID 17 (I): CA 61.777 61.777 60.426 1.351 RESID 17 (I): CB 39.074 39.074 39.747 -0.673 RESID 17 (I): H 8.196 8.196 8.023 0.173 RESID 18 (A): N 125.626 125.626 129.860 -4.234 RESID 18 (A): HA 4.278 4.278 4.320 -0.042 RESID 18 (A): C 179.567 179.567 178.122 1.445 RESID 18 (A): CA 52.430 52.430 52.523 -0.092 RESID 18 (A): CB 19.286 19.286 19.259 0.027 RESID 18 (A): H 8.109 8.109 8.322 -0.213 RESID 19 (G): N 105.179 105.179 108.434 -3.255 RESID 19 (G): C 173.364 173.364 174.722 -1.358 RESID 19 (G): CA 44.753 44.753 44.593 0.160 RESID 19 (G): H 8.265 8.265 8.328 -0.063 RESID 20 (Q): N 119.272 119.272 120.252 -0.980 RESID 20 (Q): HA 4.052 4.052 4.230 -0.178 RESID 20 (Q): C 175.541 175.541 176.740 -1.199 RESID 20 (Q): CA 55.492 55.492 55.616 -0.124 RESID 20 (Q): CB 30.287 30.287 28.613 1.674 RESID 20 (Q): H 8.213 8.213 8.309 -0.096 RESID 21 (R): N 123.788 123.788 125.137 -1.349 RESID 21 (R): HA 4.209 4.209 4.232 -0.023 RESID 21 (R): C 177.313 177.313 177.151 0.162 RESID 21 (R): CA 56.941 56.941 56.060 0.881 RESID 21 (R): CB 30.666 30.666 30.980 -0.314 RESID 21 (R): H 8.356 8.356 8.486 -0.130 RESID 22 (G): N 109.946 109.946 111.112 -1.166 RESID 22 (G): C 173.066 173.066 174.318 -1.252 RESID 22 (G): CA 45.390 45.390 44.389 1.001 RESID 22 (G): H 8.304 8.304 8.240 0.064 RESID 23 (V): N 118.403 118.403 120.316 -1.913 RESID 23 (V): HA 3.863 3.863 4.144 -0.281 RESID 23 (V): C 174.942 174.942 176.140 -1.198 RESID 23 (V): CA 62.234 62.234 61.161 1.073 RESID 23 (V): CB 32.887 32.887 32.737 0.150 RESID 23 (V): H 8.327 8.327 7.986 0.341 RESID 24 (V): N 122.964 122.964 120.026 2.938 RESID 24 (V): HA 3.864 3.864 4.046 -0.182 RESID 24 (V): C 175.484 175.484 175.960 -0.476 RESID 24 (V): CA 62.544 62.544 63.015 -0.471 RESID 24 (V): CB 32.211 32.211 32.258 -0.047 RESID 24 (V): H 7.500 7.500 8.101 -0.601 RESID 25 (G): N 108.148 108.148 109.939 -1.791 RESID 25 (G): C 172.638 172.638 174.127 -1.489 RESID 25 (G): CA 45.200 45.200 45.094 0.106 RESID 25 (G): H 7.889 7.889 8.293 -0.404 RESID 26 (L): N 117.641 117.641 125.442 -7.801 RESID 26 (L): HA 4.156 4.156 4.640 -0.484 RESID 26 (L): C 175.230 175.230 176.492 -1.262 RESID 26 (L): CA 53.755 53.755 52.960 0.795 RESID 26 (L): CB 41.104 41.104 41.469 -0.366 RESID 26 (L): H 7.940 7.940 8.231 -0.291 N HA C CA CB H RESID 15 (Q): 1.697 0.048 0.924 -0.065 -1.106 0.151 RESID 16 (G): 0.425 ----- -1.244 0.839 ----- -0.263 RESID 17 (I): -4.313 -0.350 -0.234 1.351 -0.673 0.173 RESID 18 (A): -4.234 -0.042 1.445 -0.092 0.027 -0.213 RESID 19 (G): -3.255 ----- -1.358 0.160 ----- -0.063 RESID 20 (Q): -0.980 -0.178 -1.199 -0.124 1.674 -0.096 RESID 21 (R): -1.349 -0.023 0.162 0.881 -0.314 -0.130 RESID 22 (G): -1.166 ----- -1.252 1.001 ----- 0.064 RESID 23 (V): -1.913 -0.281 -1.198 1.073 0.150 0.341 RESID 24 (V): 2.938 -0.182 -0.476 -0.471 -0.047 -0.601 RESID 25 (G): -1.791 ----- -1.489 0.106 ----- -0.404 RESID 26 (L): -7.801 -0.484 -1.262 0.795 -0.366 -0.291 DATA CS_STAT_INFO N RMS: 3.230 ppm Count: 36 Average Difference: 1.796 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 27 Average Difference: 0.195 +/- 0.141 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 39 Average Difference: 0.531 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 0.677 ppm Count: 39 Average Difference: -0.408 +/- 0.548 ppm DATA CS_STAT_INFO CB RMS: 0.663 ppm Count: 27 Average Difference: -0.020 +/- 0.676 ppm DATA CS_STAT_INFO HN RMS: 0.270 ppm Count: 36 Average Difference: 0.099 +/- 0.254 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.523 -0.182 RESID 14 (P): C 176.264 176.264 176.549 -0.285 RESID 14 (P): CA 62.203 62.203 62.222 -0.019 RESID 14 (P): CB 32.470 32.470 32.400 0.070 RESID 15 (Q): N 122.142 122.142 120.603 1.539 RESID 15 (Q): HA 4.265 4.265 4.257 0.008 RESID 15 (Q): C 177.279 177.279 176.809 0.470 RESID 15 (Q): CA 55.947 55.947 55.871 0.076 RESID 15 (Q): CB 27.801 27.801 29.591 -1.790 RESID 15 (Q): H 8.370 8.370 8.393 -0.023 RESID 16 (G): N 109.233 109.233 111.632 -2.399 RESID 16 (G): C 172.944 172.944 174.212 -1.268 RESID 16 (G): CA 45.444 45.444 44.564 0.880 RESID 16 (G): H 8.149 8.149 8.431 -0.282 RESID 17 (I): N 116.996 116.996 121.439 -4.443 RESID 17 (I): HA 3.907 3.907 4.302 -0.395 RESID 17 (I): C 175.595 175.595 175.557 0.038 RESID 17 (I): CA 61.777 61.777 60.486 1.291 RESID 17 (I): CB 39.074 39.074 39.396 -0.322 RESID 17 (I): H 8.196 8.196 8.034 0.162 RESID 18 (A): N 125.626 125.626 130.206 -4.580 RESID 18 (A): HA 4.278 4.278 4.363 -0.085 RESID 18 (A): C 179.567 179.567 178.142 1.425 RESID 18 (A): CA 52.430 52.430 52.334 0.096 RESID 18 (A): CB 19.286 19.286 19.410 -0.124 RESID 18 (A): H 8.109 8.109 8.312 -0.203 RESID 19 (G): N 105.179 105.179 109.565 -4.386 RESID 19 (G): C 173.364 173.364 174.312 -0.948 RESID 19 (G): CA 44.753 44.753 44.669 0.084 RESID 19 (G): H 8.265 8.265 8.420 -0.155 RESID 20 (Q): N 119.272 119.272 120.446 -1.174 RESID 20 (Q): HA 4.052 4.052 4.404 -0.352 RESID 20 (Q): C 175.541 175.541 176.405 -0.864 RESID 20 (Q): CA 55.492 55.492 55.416 0.076 RESID 20 (Q): CB 30.287 30.287 29.201 1.086 RESID 20 (Q): H 8.213 8.213 8.248 -0.035 RESID 21 (R): N 123.788 123.788 123.934 -0.146 RESID 21 (R): HA 4.209 4.209 4.260 -0.051 RESID 21 (R): C 177.313 177.313 176.598 0.715 RESID 21 (R): CA 56.941 56.941 56.502 0.439 RESID 21 (R): CB 30.666 30.666 30.706 -0.040 RESID 21 (R): H 8.356 8.356 8.441 -0.085 RESID 22 (G): N 109.946 109.946 111.437 -1.491 RESID 22 (G): C 173.066 173.066 174.088 -1.022 RESID 22 (G): CA 45.390 45.390 44.130 1.260 RESID 22 (G): H 8.304 8.304 8.361 -0.057 RESID 23 (V): N 118.403 118.403 119.133 -0.730 RESID 23 (V): HA 3.863 3.863 4.075 -0.212 RESID 23 (V): C 174.942 174.942 176.803 -1.861 RESID 23 (V): CA 62.234 62.234 61.583 0.651 RESID 23 (V): CB 32.887 32.887 32.253 0.634 RESID 23 (V): H 8.327 8.327 8.041 0.286 RESID 24 (V): N 122.964 122.964 122.200 0.764 RESID 24 (V): HA 3.864 3.864 4.151 -0.287 RESID 24 (V): C 175.484 175.484 176.789 -1.305 RESID 24 (V): CA 62.544 62.544 63.209 -0.665 RESID 24 (V): CB 32.211 32.211 32.242 -0.031 RESID 24 (V): H 7.500 7.500 7.938 -0.438 RESID 25 (G): N 108.148 108.148 113.910 -5.762 RESID 25 (G): C 172.638 172.638 173.353 -0.715 RESID 25 (G): CA 45.200 45.200 44.894 0.306 RESID 25 (G): H 7.889 7.889 8.339 -0.450 RESID 26 (L): N 117.641 117.641 120.009 -2.368 RESID 26 (L): HA 4.156 4.156 4.674 -0.518 RESID 26 (L): C 175.230 175.230 175.400 -0.170 RESID 26 (L): CA 53.755 53.755 53.436 0.319 RESID 26 (L): CB 41.104 41.104 44.190 -3.086 RESID 26 (L): H 7.940 7.940 8.686 -0.746 N HA C CA CB H RESID 15 (Q): 1.539 0.008 0.470 0.076 -1.790 -0.023 RESID 16 (G): -2.399 ----- -1.268 0.880 ----- -0.282 RESID 17 (I): -4.443 -0.395 0.038 1.291 -0.322 0.162 RESID 18 (A): -4.580 -0.085 1.425 0.096 -0.124 -0.203 RESID 19 (G): -4.386 ----- -0.948 0.084 ----- -0.155 RESID 20 (Q): -1.174 -0.352 -0.864 0.076 1.086 -0.035 RESID 21 (R): -0.146 -0.051 0.715 0.439 -0.040 -0.085 RESID 22 (G): -1.491 ----- -1.022 1.260 ----- -0.057 RESID 23 (V): -0.730 -0.212 -1.861 0.651 0.634 0.286 RESID 24 (V): 0.764 -0.287 -1.305 -0.665 -0.031 -0.438 RESID 25 (G): -5.762 ----- -0.715 0.306 ----- -0.450 RESID 26 (L): -2.368 -0.518 -0.170 0.319 -3.086 -0.746 DATA CS_STAT_INFO N RMS: 3.211 ppm Count: 36 Average Difference: 2.082 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 27 Average Difference: 0.232 +/- 0.149 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 39 Average Difference: 0.391 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 0.622 ppm Count: 39 Average Difference: -0.359 +/- 0.515 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 27 Average Difference: 0.316 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.279 ppm Count: 36 Average Difference: 0.157 +/- 0.234 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.550 -0.209 RESID 14 (P): C 176.264 176.264 176.467 -0.203 RESID 14 (P): CA 62.203 62.203 62.355 -0.152 RESID 14 (P): CB 32.470 32.470 32.595 -0.125 RESID 15 (Q): N 122.142 122.142 120.611 1.531 RESID 15 (Q): HA 4.265 4.265 4.318 -0.053 RESID 15 (Q): C 177.279 177.279 176.575 0.704 RESID 15 (Q): CA 55.947 55.947 55.899 0.048 RESID 15 (Q): CB 27.801 27.801 29.651 -1.850 RESID 15 (Q): H 8.370 8.370 8.366 0.004 RESID 16 (G): N 109.233 109.233 109.847 -0.614 RESID 16 (G): C 172.944 172.944 174.095 -1.151 RESID 16 (G): CA 45.444 45.444 44.358 1.085 RESID 16 (G): H 8.149 8.149 8.402 -0.253 RESID 17 (I): N 116.996 116.996 121.619 -4.623 RESID 17 (I): HA 3.907 3.907 4.190 -0.283 RESID 17 (I): C 175.595 175.595 175.883 -0.288 RESID 17 (I): CA 61.777 61.777 60.682 1.095 RESID 17 (I): CB 39.074 39.074 38.302 0.772 RESID 17 (I): H 8.196 8.196 8.094 0.102 RESID 18 (A): N 125.626 125.626 130.729 -5.103 RESID 18 (A): HA 4.278 4.278 4.271 0.007 RESID 18 (A): C 179.567 179.567 177.693 1.874 RESID 18 (A): CA 52.430 52.430 52.017 0.413 RESID 18 (A): CB 19.286 19.286 19.229 0.057 RESID 18 (A): H 8.109 8.109 8.316 -0.207 RESID 19 (G): N 105.179 105.179 109.315 -4.136 RESID 19 (G): C 173.364 173.364 174.526 -1.162 RESID 19 (G): CA 44.753 44.753 44.666 0.087 RESID 19 (G): H 8.265 8.265 8.156 0.109 RESID 20 (Q): N 119.272 119.272 119.960 -0.688 RESID 20 (Q): HA 4.052 4.052 4.291 -0.239 RESID 20 (Q): C 175.541 175.541 176.778 -1.237 RESID 20 (Q): CA 55.492 55.492 55.542 -0.050 RESID 20 (Q): CB 30.287 30.287 29.366 0.921 RESID 20 (Q): H 8.213 8.213 8.160 0.053 RESID 21 (R): N 123.788 123.788 124.794 -1.006 RESID 21 (R): HA 4.209 4.209 4.275 -0.066 RESID 21 (R): C 177.313 177.313 176.771 0.542 RESID 21 (R): CA 56.941 56.941 56.105 0.836 RESID 21 (R): CB 30.666 30.666 30.978 -0.312 RESID 21 (R): H 8.356 8.356 8.520 -0.164 RESID 22 (G): N 109.946 109.946 113.262 -3.316 RESID 22 (G): C 173.066 173.066 174.563 -1.497 RESID 22 (G): CA 45.390 45.390 44.560 0.830 RESID 22 (G): H 8.304 8.304 8.366 -0.062 RESID 23 (V): N 118.403 118.403 122.825 -4.422 RESID 23 (V): HA 3.863 3.863 3.896 -0.033 RESID 23 (V): C 174.942 174.942 176.642 -1.700 RESID 23 (V): CA 62.234 62.234 61.882 0.352 RESID 23 (V): CB 32.887 32.887 32.968 -0.081 RESID 23 (V): H 8.327 8.327 8.100 0.227 RESID 24 (V): N 122.964 122.964 121.478 1.486 RESID 24 (V): HA 3.864 3.864 4.120 -0.256 RESID 24 (V): C 175.484 175.484 175.848 -0.364 RESID 24 (V): CA 62.544 62.544 62.855 -0.311 RESID 24 (V): CB 32.211 32.211 32.210 0.001 RESID 24 (V): H 7.500 7.500 8.110 -0.610 RESID 25 (G): N 108.148 108.148 113.105 -4.957 RESID 25 (G): C 172.638 172.638 173.195 -0.557 RESID 25 (G): CA 45.200 45.200 44.350 0.850 RESID 25 (G): H 7.889 7.889 8.747 -0.858 RESID 26 (L): N 117.641 117.641 120.889 -3.248 RESID 26 (L): HA 4.156 4.156 4.695 -0.539 RESID 26 (L): C 175.230 175.230 175.399 -0.169 RESID 26 (L): CA 53.755 53.755 53.442 0.313 RESID 26 (L): CB 41.104 41.104 44.306 -3.202 RESID 26 (L): H 7.940 7.940 8.694 -0.754 N HA C CA CB H RESID 15 (Q): 1.531 -0.053 0.704 0.048 -1.850 0.004 RESID 16 (G): -0.614 ----- -1.151 1.085 ----- -0.253 RESID 17 (I): -4.623 -0.283 -0.288 1.095 0.772 0.102 RESID 18 (A): -5.103 0.007 1.874 0.413 0.057 -0.207 RESID 19 (G): -4.136 ----- -1.162 0.087 ----- 0.109 RESID 20 (Q): -0.688 -0.239 -1.237 -0.050 0.921 0.053 RESID 21 (R): -1.006 -0.066 0.542 0.836 -0.312 -0.164 RESID 22 (G): -3.316 ----- -1.497 0.830 ----- -0.062 RESID 23 (V): -4.422 -0.033 -1.700 0.352 -0.081 0.227 RESID 24 (V): 1.486 -0.256 -0.364 -0.311 0.001 -0.610 RESID 25 (G): -4.957 ----- -0.557 0.850 ----- -0.858 RESID 26 (L): -3.248 -0.539 -0.169 0.313 -3.202 -0.754 DATA CS_STAT_INFO N RMS: 3.617 ppm Count: 36 Average Difference: 2.409 +/- 2.737 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 27 Average Difference: 0.187 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 39 Average Difference: 0.346 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 0.619 ppm Count: 39 Average Difference: -0.405 +/- 0.474 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 27 Average Difference: 0.340 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 36 Average Difference: 0.189 +/- 0.325 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.532 -0.191 RESID 14 (P): C 176.264 176.264 176.728 -0.464 RESID 14 (P): CA 62.203 62.203 62.100 0.103 RESID 14 (P): CB 32.470 32.470 32.424 0.046 RESID 15 (Q): N 122.142 122.142 120.458 1.684 RESID 15 (Q): HA 4.265 4.265 4.229 0.036 RESID 15 (Q): C 177.279 177.279 176.427 0.852 RESID 15 (Q): CA 55.947 55.947 56.047 -0.100 RESID 15 (Q): CB 27.801 27.801 29.462 -1.661 RESID 15 (Q): H 8.370 8.370 8.427 -0.057 RESID 16 (G): N 109.233 109.233 110.631 -1.398 RESID 16 (G): C 172.944 172.944 174.035 -1.091 RESID 16 (G): CA 45.444 45.444 44.306 1.138 RESID 16 (G): H 8.149 8.149 8.400 -0.251 RESID 17 (I): N 116.996 116.996 118.097 -1.101 RESID 17 (I): HA 3.907 3.907 4.465 -0.558 RESID 17 (I): C 175.595 175.595 175.573 0.022 RESID 17 (I): CA 61.777 61.777 60.673 1.104 RESID 17 (I): CB 39.074 39.074 39.036 0.038 RESID 17 (I): H 8.196 8.196 8.013 0.183 RESID 18 (A): N 125.626 125.626 129.138 -3.512 RESID 18 (A): HA 4.278 4.278 4.439 -0.161 RESID 18 (A): C 179.567 179.567 178.265 1.302 RESID 18 (A): CA 52.430 52.430 52.045 0.385 RESID 18 (A): CB 19.286 19.286 19.416 -0.130 RESID 18 (A): H 8.109 8.109 8.218 -0.109 RESID 19 (G): N 105.179 105.179 109.245 -4.066 RESID 19 (G): C 173.364 173.364 174.549 -1.185 RESID 19 (G): CA 44.753 44.753 44.912 -0.159 RESID 19 (G): H 8.265 8.265 8.459 -0.194 RESID 20 (Q): N 119.272 119.272 121.120 -1.848 RESID 20 (Q): HA 4.052 4.052 4.219 -0.167 RESID 20 (Q): C 175.541 175.541 176.471 -0.930 RESID 20 (Q): CA 55.492 55.492 55.882 -0.390 RESID 20 (Q): CB 30.287 30.287 28.792 1.495 RESID 20 (Q): H 8.213 8.213 8.261 -0.048 RESID 21 (R): N 123.788 123.788 126.059 -2.271 RESID 21 (R): HA 4.209 4.209 4.275 -0.066 RESID 21 (R): C 177.313 177.313 177.052 0.261 RESID 21 (R): CA 56.941 56.941 56.395 0.546 RESID 21 (R): CB 30.666 30.666 30.891 -0.225 RESID 21 (R): H 8.356 8.356 8.401 -0.045 RESID 22 (G): N 109.946 109.946 111.454 -1.508 RESID 22 (G): C 173.066 173.066 173.956 -0.890 RESID 22 (G): CA 45.390 45.390 44.218 1.171 RESID 22 (G): H 8.304 8.304 8.436 -0.132 RESID 23 (V): N 118.403 118.403 119.476 -1.073 RESID 23 (V): HA 3.863 3.863 4.137 -0.274 RESID 23 (V): C 174.942 174.942 176.561 -1.619 RESID 23 (V): CA 62.234 62.234 62.221 0.013 RESID 23 (V): CB 32.887 32.887 32.138 0.749 RESID 23 (V): H 8.327 8.327 8.068 0.259 RESID 24 (V): N 122.964 122.964 123.410 -0.446 RESID 24 (V): HA 3.864 3.864 4.053 -0.189 RESID 24 (V): C 175.484 175.484 176.799 -1.315 RESID 24 (V): CA 62.544 62.544 62.664 -0.120 RESID 24 (V): CB 32.211 32.211 32.141 0.070 RESID 24 (V): H 7.500 7.500 8.024 -0.524 RESID 25 (G): N 108.148 108.148 113.615 -5.467 RESID 25 (G): C 172.638 172.638 173.228 -0.590 RESID 25 (G): CA 45.200 45.200 44.419 0.781 RESID 25 (G): H 7.889 7.889 8.778 -0.889 RESID 26 (L): N 117.641 117.641 120.422 -2.781 RESID 26 (L): HA 4.156 4.156 4.678 -0.522 RESID 26 (L): C 175.230 175.230 175.314 -0.084 RESID 26 (L): CA 53.755 53.755 53.443 0.312 RESID 26 (L): CB 41.104 41.104 44.334 -3.230 RESID 26 (L): H 7.940 7.940 8.694 -0.754 N HA C CA CB H RESID 15 (Q): 1.684 0.036 0.852 -0.100 -1.661 -0.057 RESID 16 (G): -1.398 ----- -1.091 1.138 ----- -0.251 RESID 17 (I): -1.101 -0.558 0.022 1.104 0.038 0.183 RESID 18 (A): -3.512 -0.161 1.302 0.385 -0.130 -0.109 RESID 19 (G): -4.066 ----- -1.185 -0.159 ----- -0.194 RESID 20 (Q): -1.848 -0.167 -0.930 -0.390 1.495 -0.048 RESID 21 (R): -2.271 -0.066 0.261 0.546 -0.225 -0.045 RESID 22 (G): -1.508 ----- -0.890 1.171 ----- -0.132 RESID 23 (V): -1.073 -0.274 -1.619 0.013 0.749 0.259 RESID 24 (V): -0.446 -0.189 -1.315 -0.120 0.070 -0.524 RESID 25 (G): -5.467 ----- -0.590 0.781 ----- -0.889 RESID 26 (L): -2.781 -0.522 -0.084 0.312 -3.230 -0.754 DATA CS_STAT_INFO N RMS: 2.664 ppm Count: 36 Average Difference: 1.966 +/- 1.824 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 27 Average Difference: 0.234 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 39 Average Difference: 0.386 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 0.621 ppm Count: 39 Average Difference: -0.358 +/- 0.514 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 27 Average Difference: 0.233 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 36 Average Difference: 0.201 +/- 0.298 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.585 -0.244 RESID 14 (P): C 176.264 176.264 176.435 -0.171 RESID 14 (P): CA 62.203 62.203 62.299 -0.096 RESID 14 (P): CB 32.470 32.470 32.400 0.070 RESID 15 (Q): N 122.142 122.142 120.334 1.808 RESID 15 (Q): HA 4.265 4.265 4.325 -0.060 RESID 15 (Q): C 177.279 177.279 176.371 0.908 RESID 15 (Q): CA 55.947 55.947 55.645 0.302 RESID 15 (Q): CB 27.801 27.801 29.028 -1.227 RESID 15 (Q): H 8.370 8.370 8.234 0.136 RESID 16 (G): N 109.233 109.233 108.055 1.178 RESID 16 (G): C 172.944 172.944 174.354 -1.410 RESID 16 (G): CA 45.444 45.444 43.963 1.481 RESID 16 (G): H 8.149 8.149 8.408 -0.259 RESID 17 (I): N 116.996 116.996 121.710 -4.714 RESID 17 (I): HA 3.907 3.907 4.003 -0.096 RESID 17 (I): C 175.595 175.595 176.101 -0.506 RESID 17 (I): CA 61.777 61.777 61.089 0.688 RESID 17 (I): CB 39.074 39.074 37.758 1.315 RESID 17 (I): H 8.196 8.196 8.126 0.070 RESID 18 (A): N 125.626 125.626 131.218 -5.592 RESID 18 (A): HA 4.278 4.278 4.295 -0.017 RESID 18 (A): C 179.567 179.567 178.097 1.470 RESID 18 (A): CA 52.430 52.430 52.337 0.093 RESID 18 (A): CB 19.286 19.286 19.416 -0.130 RESID 18 (A): H 8.109 8.109 8.331 -0.222 RESID 19 (G): N 105.179 105.179 108.879 -3.700 RESID 19 (G): C 173.364 173.364 174.704 -1.340 RESID 19 (G): CA 44.753 44.753 44.620 0.133 RESID 19 (G): H 8.265 8.265 8.400 -0.135 RESID 20 (Q): N 119.272 119.272 120.536 -1.264 RESID 20 (Q): HA 4.052 4.052 4.304 -0.252 RESID 20 (Q): C 175.541 175.541 176.967 -1.426 RESID 20 (Q): CA 55.492 55.492 55.414 0.078 RESID 20 (Q): CB 30.287 30.287 29.257 1.030 RESID 20 (Q): H 8.213 8.213 8.264 -0.051 RESID 21 (R): N 123.788 123.788 124.136 -0.348 RESID 21 (R): HA 4.209 4.209 4.152 0.057 RESID 21 (R): C 177.313 177.313 177.065 0.248 RESID 21 (R): CA 56.941 56.941 56.352 0.589 RESID 21 (R): CB 30.666 30.666 30.817 -0.151 RESID 21 (R): H 8.356 8.356 8.469 -0.113 RESID 22 (G): N 109.946 109.946 112.230 -2.284 RESID 22 (G): C 173.066 173.066 174.240 -1.174 RESID 22 (G): CA 45.390 45.390 44.284 1.106 RESID 22 (G): H 8.304 8.304 8.185 0.119 RESID 23 (V): N 118.403 118.403 120.404 -2.001 RESID 23 (V): HA 3.863 3.863 4.041 -0.178 RESID 23 (V): C 174.942 174.942 176.998 -2.056 RESID 23 (V): CA 62.234 62.234 62.095 0.139 RESID 23 (V): CB 32.887 32.887 32.199 0.688 RESID 23 (V): H 8.327 8.327 8.078 0.249 RESID 24 (V): N 122.964 122.964 123.474 -0.510 RESID 24 (V): HA 3.864 3.864 4.001 -0.137 RESID 24 (V): C 175.484 175.484 176.580 -1.096 RESID 24 (V): CA 62.544 62.544 62.998 -0.454 RESID 24 (V): CB 32.211 32.211 32.285 -0.074 RESID 24 (V): H 7.500 7.500 7.855 -0.355 RESID 25 (G): N 108.148 108.148 112.976 -4.828 RESID 25 (G): C 172.638 172.638 173.353 -0.715 RESID 25 (G): CA 45.200 45.200 44.563 0.637 RESID 25 (G): H 7.889 7.889 8.755 -0.866 RESID 26 (L): N 117.641 117.641 120.435 -2.794 RESID 26 (L): HA 4.156 4.156 4.681 -0.525 RESID 26 (L): C 175.230 175.230 175.298 -0.068 RESID 26 (L): CA 53.755 53.755 53.486 0.269 RESID 26 (L): CB 41.104 41.104 44.266 -3.162 RESID 26 (L): H 7.940 7.940 8.678 -0.738 N HA C CA CB H RESID 15 (Q): 1.808 -0.060 0.908 0.302 -1.227 0.136 RESID 16 (G): 1.178 ----- -1.410 1.481 ----- -0.259 RESID 17 (I): -4.714 -0.096 -0.506 0.688 1.315 0.070 RESID 18 (A): -5.592 -0.017 1.470 0.093 -0.130 -0.222 RESID 19 (G): -3.700 ----- -1.340 0.133 ----- -0.135 RESID 20 (Q): -1.264 -0.252 -1.426 0.078 1.030 -0.051 RESID 21 (R): -0.348 0.057 0.248 0.589 -0.151 -0.113 RESID 22 (G): -2.284 ----- -1.174 1.106 ----- 0.119 RESID 23 (V): -2.001 -0.178 -2.056 0.139 0.688 0.249 RESID 24 (V): -0.510 -0.137 -1.096 -0.454 -0.074 -0.355 RESID 25 (G): -4.828 ----- -0.715 0.637 ----- -0.866 RESID 26 (L): -2.794 -0.525 -0.068 0.269 -3.162 -0.738 DATA CS_STAT_INFO N RMS: 3.289 ppm Count: 36 Average Difference: 2.071 +/- 2.591 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 27 Average Difference: 0.162 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 39 Average Difference: 0.509 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 0.622 ppm Count: 39 Average Difference: -0.372 +/- 0.505 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 27 Average Difference: 0.098 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 36 Average Difference: 0.168 +/- 0.297 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.526 -0.185 RESID 14 (P): C 176.264 176.264 176.641 -0.377 RESID 14 (P): CA 62.203 62.203 62.411 -0.208 RESID 14 (P): CB 32.470 32.470 32.274 0.196 RESID 15 (Q): N 122.142 122.142 120.883 1.259 RESID 15 (Q): HA 4.265 4.265 4.240 0.025 RESID 15 (Q): C 177.279 177.279 176.439 0.840 RESID 15 (Q): CA 55.947 55.947 55.656 0.291 RESID 15 (Q): CB 27.801 27.801 28.903 -1.102 RESID 15 (Q): H 8.370 8.370 8.297 0.073 RESID 16 (G): N 109.233 109.233 107.182 2.051 RESID 16 (G): C 172.944 172.944 174.205 -1.261 RESID 16 (G): CA 45.444 45.444 44.309 1.135 RESID 16 (G): H 8.149 8.149 8.232 -0.083 RESID 17 (I): N 116.996 116.996 120.377 -3.381 RESID 17 (I): HA 3.907 3.907 3.980 -0.073 RESID 17 (I): C 175.595 175.595 176.563 -0.968 RESID 17 (I): CA 61.777 61.777 60.989 0.788 RESID 17 (I): CB 39.074 39.074 38.365 0.709 RESID 17 (I): H 8.196 8.196 8.022 0.174 RESID 18 (A): N 125.626 125.626 130.029 -4.403 RESID 18 (A): HA 4.278 4.278 4.224 0.054 RESID 18 (A): C 179.567 179.567 178.106 1.461 RESID 18 (A): CA 52.430 52.430 52.048 0.382 RESID 18 (A): CB 19.286 19.286 19.249 0.037 RESID 18 (A): H 8.109 8.109 8.179 -0.070 RESID 19 (G): N 105.179 105.179 109.249 -4.070 RESID 19 (G): C 173.364 173.364 174.352 -0.988 RESID 19 (G): CA 44.753 44.753 44.358 0.395 RESID 19 (G): H 8.265 8.265 8.195 0.070 RESID 20 (Q): N 119.272 119.272 119.645 -0.373 RESID 20 (Q): HA 4.052 4.052 4.169 -0.117 RESID 20 (Q): C 175.541 175.541 176.225 -0.684 RESID 20 (Q): CA 55.492 55.492 55.749 -0.257 RESID 20 (Q): CB 30.287 30.287 27.341 2.946 RESID 20 (Q): H 8.213 8.213 8.472 -0.259 RESID 21 (R): N 123.788 123.788 125.164 -1.376 RESID 21 (R): HA 4.209 4.209 4.240 -0.031 RESID 21 (R): C 177.313 177.313 176.847 0.466 RESID 21 (R): CA 56.941 56.941 56.113 0.828 RESID 21 (R): CB 30.666 30.666 30.904 -0.238 RESID 21 (R): H 8.356 8.356 8.186 0.170 RESID 22 (G): N 109.946 109.946 113.211 -3.265 RESID 22 (G): C 173.066 173.066 174.256 -1.190 RESID 22 (G): CA 45.390 45.390 44.263 1.127 RESID 22 (G): H 8.304 8.304 8.264 0.040 RESID 23 (V): N 118.403 118.403 119.333 -0.930 RESID 23 (V): HA 3.863 3.863 4.103 -0.240 RESID 23 (V): C 174.942 174.942 176.372 -1.430 RESID 23 (V): CA 62.234 62.234 61.152 1.082 RESID 23 (V): CB 32.887 32.887 32.815 0.072 RESID 23 (V): H 8.327 8.327 7.938 0.389 RESID 24 (V): N 122.964 122.964 119.983 2.981 RESID 24 (V): HA 3.864 3.864 4.143 -0.279 RESID 24 (V): C 175.484 175.484 175.912 -0.428 RESID 24 (V): CA 62.544 62.544 62.608 -0.064 RESID 24 (V): CB 32.211 32.211 32.160 0.051 RESID 24 (V): H 7.500 7.500 8.100 -0.600 RESID 25 (G): N 108.148 108.148 110.466 -2.318 RESID 25 (G): C 172.638 172.638 173.252 -0.614 RESID 25 (G): CA 45.200 45.200 45.013 0.187 RESID 25 (G): H 7.889 7.889 8.582 -0.693 RESID 26 (L): N 117.641 117.641 123.029 -5.388 RESID 26 (L): HA 4.156 4.156 4.680 -0.524 RESID 26 (L): C 175.230 175.230 175.428 -0.198 RESID 26 (L): CA 53.755 53.755 52.612 1.143 RESID 26 (L): CB 41.104 41.104 43.300 -2.196 RESID 26 (L): H 7.940 7.940 8.166 -0.226 N HA C CA CB H RESID 15 (Q): 1.259 0.025 0.840 0.291 -1.102 0.073 RESID 16 (G): 2.051 ----- -1.261 1.135 ----- -0.083 RESID 17 (I): -3.381 -0.073 -0.968 0.788 0.709 0.174 RESID 18 (A): -4.403 0.054 1.461 0.382 0.037 -0.070 RESID 19 (G): -4.070 ----- -0.988 0.395 ----- 0.070 RESID 20 (Q): -0.373 -0.117 -0.684 -0.257 2.946 -0.259 RESID 21 (R): -1.376 -0.031 0.466 0.828 -0.238 0.170 RESID 22 (G): -3.265 ----- -1.190 1.127 ----- 0.040 RESID 23 (V): -0.930 -0.240 -1.430 1.082 0.072 0.389 RESID 24 (V): 2.981 -0.279 -0.428 -0.064 0.051 -0.600 RESID 25 (G): -2.318 ----- -0.614 0.187 ----- -0.693 RESID 26 (L): -5.388 -0.524 -0.198 1.143 -2.196 -0.226 DATA CS_STAT_INFO N RMS: 3.032 ppm Count: 36 Average Difference: 1.585 +/- 2.622 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 27 Average Difference: 0.153 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 39 Average Difference: 0.358 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 0.704 ppm Count: 39 Average Difference: -0.516 +/- 0.485 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 27 Average Difference: -0.137 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.302 ppm Count: 36 Average Difference: 0.072 +/- 0.297 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.541 -0.200 RESID 14 (P): C 176.264 176.264 176.599 -0.335 RESID 14 (P): CA 62.203 62.203 62.151 0.052 RESID 14 (P): CB 32.470 32.470 32.334 0.136 RESID 15 (Q): N 122.142 122.142 120.351 1.791 RESID 15 (Q): HA 4.265 4.265 4.240 0.025 RESID 15 (Q): C 177.279 177.279 176.243 1.036 RESID 15 (Q): CA 55.947 55.947 56.108 -0.162 RESID 15 (Q): CB 27.801 27.801 29.445 -1.644 RESID 15 (Q): H 8.370 8.370 8.412 -0.042 RESID 16 (G): N 109.233 109.233 110.829 -1.596 RESID 16 (G): C 172.944 172.944 174.021 -1.077 RESID 16 (G): CA 45.444 45.444 44.341 1.103 RESID 16 (G): H 8.149 8.149 8.411 -0.262 RESID 17 (I): N 116.996 116.996 118.254 -1.258 RESID 17 (I): HA 3.907 3.907 4.503 -0.596 RESID 17 (I): C 175.595 175.595 175.604 -0.009 RESID 17 (I): CA 61.777 61.777 60.590 1.187 RESID 17 (I): CB 39.074 39.074 39.444 -0.370 RESID 17 (I): H 8.196 8.196 7.981 0.215 RESID 18 (A): N 125.626 125.626 128.360 -2.734 RESID 18 (A): HA 4.278 4.278 4.393 -0.115 RESID 18 (A): C 179.567 179.567 178.251 1.316 RESID 18 (A): CA 52.430 52.430 52.238 0.192 RESID 18 (A): CB 19.286 19.286 19.285 0.000 RESID 18 (A): H 8.109 8.109 8.239 -0.130 RESID 19 (G): N 105.179 105.179 109.199 -4.020 RESID 19 (G): C 173.364 173.364 174.431 -1.067 RESID 19 (G): CA 44.753 44.753 44.763 -0.010 RESID 19 (G): H 8.265 8.265 8.435 -0.170 RESID 20 (Q): N 119.272 119.272 119.832 -0.560 RESID 20 (Q): HA 4.052 4.052 4.295 -0.243 RESID 20 (Q): C 175.541 175.541 176.789 -1.248 RESID 20 (Q): CA 55.492 55.492 55.727 -0.235 RESID 20 (Q): CB 30.287 30.287 29.340 0.947 RESID 20 (Q): H 8.213 8.213 8.271 -0.058 RESID 21 (R): N 123.788 123.788 121.648 2.140 RESID 21 (R): HA 4.209 4.209 4.347 -0.138 RESID 21 (R): C 177.313 177.313 176.666 0.647 RESID 21 (R): CA 56.941 56.941 56.427 0.514 RESID 21 (R): CB 30.666 30.666 30.538 0.128 RESID 21 (R): H 8.356 8.356 8.384 -0.028 RESID 22 (G): N 109.946 109.946 109.802 0.144 RESID 22 (G): C 173.066 173.066 174.311 -1.245 RESID 22 (G): CA 45.390 45.390 44.380 1.010 RESID 22 (G): H 8.304 8.304 8.278 0.026 RESID 23 (V): N 118.403 118.403 119.967 -1.564 RESID 23 (V): HA 3.863 3.863 3.934 -0.072 RESID 23 (V): C 174.942 174.942 176.427 -1.485 RESID 23 (V): CA 62.234 62.234 61.855 0.379 RESID 23 (V): CB 32.887 32.887 32.552 0.335 RESID 23 (V): H 8.327 8.327 7.989 0.338 RESID 24 (V): N 122.964 122.964 124.376 -1.412 RESID 24 (V): HA 3.864 3.864 3.978 -0.114 RESID 24 (V): C 175.484 175.484 176.771 -1.287 RESID 24 (V): CA 62.544 62.544 63.319 -0.775 RESID 24 (V): CB 32.211 32.211 32.273 -0.062 RESID 24 (V): H 7.500 7.500 8.303 -0.803 RESID 25 (G): N 108.148 108.148 115.623 -7.475 RESID 25 (G): C 172.638 172.638 173.269 -0.631 RESID 25 (G): CA 45.200 45.200 44.746 0.454 RESID 25 (G): H 7.889 7.889 8.282 -0.393 RESID 26 (L): N 117.641 117.641 122.240 -4.599 RESID 26 (L): HA 4.156 4.156 4.762 -0.606 RESID 26 (L): C 175.230 175.230 175.697 -0.467 RESID 26 (L): CA 53.755 53.755 53.189 0.566 RESID 26 (L): CB 41.104 41.104 43.830 -2.726 RESID 26 (L): H 7.940 7.940 8.686 -0.746 N HA C CA CB H RESID 15 (Q): 1.791 0.025 1.036 -0.162 -1.644 -0.042 RESID 16 (G): -1.596 ----- -1.077 1.103 ----- -0.262 RESID 17 (I): -1.258 -0.596 -0.009 1.187 -0.370 0.215 RESID 18 (A): -2.734 -0.115 1.316 0.192 0.000 -0.130 RESID 19 (G): -4.020 ----- -1.067 -0.010 ----- -0.170 RESID 20 (Q): -0.560 -0.243 -1.248 -0.235 0.947 -0.058 RESID 21 (R): 2.140 -0.138 0.647 0.514 0.128 -0.028 RESID 22 (G): 0.144 ----- -1.245 1.010 ----- 0.026 RESID 23 (V): -1.564 -0.072 -1.485 0.379 0.335 0.338 RESID 24 (V): -1.412 -0.114 -1.287 -0.775 -0.062 -0.803 RESID 25 (G): -7.475 ----- -0.631 0.454 ----- -0.393 RESID 26 (L): -4.599 -0.606 -0.467 0.566 -2.726 -0.746 DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 36 Average Difference: 1.746 +/- 2.532 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 27 Average Difference: 0.230 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 39 Average Difference: 0.395 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.631 ppm Count: 39 Average Difference: -0.319 +/- 0.551 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 27 Average Difference: 0.278 +/- 1.031 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 36 Average Difference: 0.159 +/- 0.292 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 14 (P): HA 4.341 4.341 4.524 -0.183 RESID 14 (P): C 176.264 176.264 176.564 -0.300 RESID 14 (P): CA 62.203 62.203 62.217 -0.014 RESID 14 (P): CB 32.470 32.470 32.401 0.069 RESID 15 (Q): N 122.142 122.142 120.614 1.528 RESID 15 (Q): HA 4.265 4.265 4.244 0.021 RESID 15 (Q): C 177.279 177.279 176.793 0.486 RESID 15 (Q): CA 55.947 55.947 55.926 0.021 RESID 15 (Q): CB 27.801 27.801 29.582 -1.782 RESID 15 (Q): H 8.370 8.370 8.387 -0.017 RESID 16 (G): N 109.233 109.233 111.706 -2.473 RESID 16 (G): C 172.944 172.944 174.181 -1.237 RESID 16 (G): CA 45.444 45.444 44.701 0.743 RESID 16 (G): H 8.149 8.149 8.444 -0.295 RESID 17 (I): N 116.996 116.996 120.894 -3.898 RESID 17 (I): HA 3.907 3.907 4.308 -0.401 RESID 17 (I): C 175.595 175.595 175.345 0.250 RESID 17 (I): CA 61.777 61.777 60.522 1.255 RESID 17 (I): CB 39.074 39.074 39.880 -0.806 RESID 17 (I): H 8.196 8.196 7.992 0.204 RESID 18 (A): N 125.626 125.626 129.845 -4.219 RESID 18 (A): HA 4.278 4.278 4.393 -0.115 RESID 18 (A): C 179.567 179.567 178.240 1.327 RESID 18 (A): CA 52.430 52.430 52.289 0.141 RESID 18 (A): CB 19.286 19.286 19.375 -0.089 RESID 18 (A): H 8.109 8.109 8.286 -0.177 RESID 19 (G): N 105.179 105.179 108.455 -3.276 RESID 19 (G): C 173.364 173.364 174.320 -0.956 RESID 19 (G): CA 44.753 44.753 44.569 0.184 RESID 19 (G): H 8.265 8.265 8.362 -0.097 RESID 20 (Q): N 119.272 119.272 119.215 0.057 RESID 20 (Q): HA 4.052 4.052 4.252 -0.200 RESID 20 (Q): C 175.541 175.541 176.576 -1.035 RESID 20 (Q): CA 55.492 55.492 55.816 -0.325 RESID 20 (Q): CB 30.287 30.287 28.839 1.448 RESID 20 (Q): H 8.213 8.213 8.312 -0.099 RESID 21 (R): N 123.788 123.788 125.214 -1.426 RESID 21 (R): HA 4.209 4.209 4.227 -0.018 RESID 21 (R): C 177.313 177.313 176.861 0.452 RESID 21 (R): CA 56.941 56.941 56.425 0.516 RESID 21 (R): CB 30.666 30.666 30.775 -0.109 RESID 21 (R): H 8.356 8.356 8.553 -0.197 RESID 22 (G): N 109.946 109.946 112.262 -2.316 RESID 22 (G): C 173.066 173.066 174.454 -1.388 RESID 22 (G): CA 45.390 45.390 44.272 1.118 RESID 22 (G): H 8.304 8.304 8.386 -0.082 RESID 23 (V): N 118.403 118.403 121.055 -2.652 RESID 23 (V): HA 3.863 3.863 3.969 -0.106 RESID 23 (V): C 174.942 174.942 176.938 -1.996 RESID 23 (V): CA 62.234 62.234 61.926 0.308 RESID 23 (V): CB 32.887 32.887 32.212 0.675 RESID 23 (V): H 8.327 8.327 8.012 0.315 RESID 24 (V): N 122.964 122.964 126.350 -3.386 RESID 24 (V): HA 3.864 3.864 3.923 -0.059 RESID 24 (V): C 175.484 175.484 176.871 -1.387 RESID 24 (V): CA 62.544 62.544 63.651 -1.107 RESID 24 (V): CB 32.211 32.211 32.857 -0.646 RESID 24 (V): H 7.500 7.500 8.223 -0.723 RESID 25 (G): N 108.148 108.148 114.725 -6.577 RESID 25 (G): C 172.638 172.638 173.393 -0.755 RESID 25 (G): CA 45.200 45.200 45.078 0.122 RESID 25 (G): H 7.889 7.889 8.431 -0.542 RESID 26 (L): N 117.641 117.641 120.433 -2.792 RESID 26 (L): HA 4.156 4.156 4.701 -0.545 RESID 26 (L): C 175.230 175.230 175.439 -0.209 RESID 26 (L): CA 53.755 53.755 53.403 0.352 RESID 26 (L): CB 41.104 41.104 44.192 -3.088 RESID 26 (L): H 7.940 7.940 8.675 -0.735 N HA C CA CB H RESID 15 (Q): 1.528 0.021 0.486 0.021 -1.782 -0.017 RESID 16 (G): -2.473 ----- -1.237 0.743 ----- -0.295 RESID 17 (I): -3.898 -0.401 0.250 1.255 -0.806 0.204 RESID 18 (A): -4.219 -0.115 1.327 0.141 -0.089 -0.177 RESID 19 (G): -3.276 ----- -0.956 0.184 ----- -0.097 RESID 20 (Q): 0.057 -0.200 -1.035 -0.325 1.448 -0.099 RESID 21 (R): -1.426 -0.018 0.452 0.516 -0.109 -0.197 RESID 22 (G): -2.316 ----- -1.388 1.118 ----- -0.082 RESID 23 (V): -2.652 -0.106 -1.996 0.308 0.675 0.315 RESID 24 (V): -3.386 -0.059 -1.387 -1.107 -0.646 -0.723 RESID 25 (G): -6.577 ----- -0.755 0.122 ----- -0.542 RESID 26 (L): -2.792 -0.545 -0.209 0.352 -3.088 -0.735 DATA CS_STAT_INFO N RMS: 3.460 ppm Count: 36 Average Difference: 2.603 +/- 2.312 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 27 Average Difference: 0.180 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 39 Average Difference: 0.464 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 0.640 ppm Count: 39 Average Difference: -0.245 +/- 0.599 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 27 Average Difference: 0.397 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.337 ppm Count: 36 Average Difference: 0.191 +/- 0.281 ppm