For BMRB entry 26057: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.423 43.423 44.941 -1.518 RESID 2 (G): H 8.193 8.193 7.946 0.247 RESID 3 (L): HA 4.297 4.297 4.811 -0.514 RESID 3 (L): CA 54.549 54.549 54.296 0.253 RESID 3 (L): CB 40.522 40.522 43.056 -2.534 RESID 3 (L): H 8.165 8.165 7.932 0.233 RESID 4 (R): HA 4.106 4.106 4.336 -0.230 RESID 4 (R): CA 56.241 56.241 55.588 0.653 RESID 4 (R): CB 30.345 30.345 29.562 0.783 RESID 4 (R): H 8.213 8.213 8.658 -0.445 RESID 5 (G): CA 44.241 44.241 46.931 -2.690 RESID 5 (G): H 8.290 8.290 8.447 -0.157 RESID 6 (L): HA 4.150 4.150 4.482 -0.332 RESID 6 (L): CA 55.648 55.648 53.485 2.163 RESID 6 (L): CB 40.067 40.067 41.273 -1.206 RESID 6 (L): H 8.087 8.087 8.430 -0.343 RESID 7 (G): CA 45.379 45.379 45.324 0.055 RESID 7 (G): H 8.512 8.512 7.800 0.712 RESID 8 (R): HA 4.151 4.151 4.038 0.113 RESID 8 (R): CA 56.560 56.560 58.251 -1.691 RESID 8 (R): CB 27.926 27.926 30.027 -2.101 RESID 8 (R): H 7.806 7.806 8.344 -0.538 RESID 9 (K): HA 3.791 3.791 4.216 -0.425 RESID 9 (K): H 7.826 7.826 8.316 -0.490 RESID 10 (I): HA 3.771 3.771 4.241 -0.470 RESID 10 (I): CA 62.700 62.700 59.910 2.789 RESID 10 (I): CB 35.645 35.645 35.480 0.165 RESID 10 (I): H 8.099 8.099 7.902 0.197 RESID 11 (A): HA 4.143 4.143 4.450 -0.307 RESID 11 (A): CA 53.065 53.065 54.814 -1.749 RESID 11 (A): CB 16.410 16.410 18.744 -2.334 RESID 11 (A): H 8.193 8.193 7.322 0.871 RESID 12 (L): HA 4.158 4.158 4.153 0.005 RESID 12 (L): CB 40.053 40.053 41.920 -1.867 RESID 12 (L): H 7.868 7.868 8.014 -0.146 RESID 13 (I): HA 3.893 3.893 4.209 -0.316 RESID 13 (I): CA 62.210 62.210 60.331 1.879 RESID 13 (I): CB 36.118 36.118 36.745 -0.627 RESID 13 (I): H 7.939 7.939 8.279 -0.340 RESID 14 (H): HA 4.529 4.529 3.976 0.553 RESID 14 (H): CA 55.534 55.534 60.114 -4.580 RESID 14 (H): CB 26.655 26.655 29.955 -3.300 RESID 14 (H): H 8.306 8.306 7.790 0.516 RESID 15 (K): HA 4.067 4.067 4.132 -0.065 RESID 15 (K): CA 58.353 58.353 58.195 0.158 RESID 15 (K): CB 27.857 27.857 31.672 -3.815 RESID 15 (K): H 8.046 8.046 8.290 -0.244 RESID 16 (K): HA 4.083 4.083 4.207 -0.124 RESID 16 (K): CA 56.034 56.034 58.553 -2.519 RESID 16 (K): CB 30.887 30.887 33.385 -2.498 RESID 16 (K): H 7.896 7.896 8.025 -0.129 RESID 17 (Y): HA 4.636 4.636 4.926 -0.290 RESID 17 (Y): CA 56.426 56.426 57.130 -0.704 RESID 17 (Y): CB 37.428 37.428 39.776 -2.348 RESID 17 (Y): H 7.926 7.926 7.697 0.229 N HA C CA CB H RESID 3 (L): ----- -0.514 ----- 0.253 -2.534 0.233 RESID 4 (R): ----- -0.230 ----- 0.653 0.783 -0.445 RESID 5 (G): ----- ----- ----- -2.690 ----- -0.157 RESID 6 (L): ----- -0.332 ----- 2.163 -1.206 -0.343 RESID 7 (G): ----- ----- ----- 0.055 ----- 0.712 RESID 8 (R): ----- 0.113 ----- -1.691 -2.101 -0.538 RESID 9 (K): ----- -0.425 ----- ----- ----- -0.490 RESID 10 (I): ----- -0.470 ----- 2.789 0.165 0.197 RESID 11 (A): ----- -0.307 ----- -1.749 -2.334 0.871 RESID 12 (L): ----- 0.005 ----- ----- -1.867 -0.146 RESID 13 (I): ----- -0.316 ----- 1.879 -0.627 -0.340 RESID 14 (H): ----- 0.553 ----- -4.580 -3.300 0.516 RESID 15 (K): ----- -0.065 ----- 0.158 -3.815 -0.244 RESID 16 (K): ----- -0.124 ----- -2.519 -2.498 -0.129 RESID 17 (Y): ----- -0.290 ----- -0.704 -2.348 0.229 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 19 Average Difference: 0.046 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.066 ppm Count: 14 Average Difference: 0.536 +/- 2.071 ppm DATA CS_STAT_INFO CB RMS: 2.226 ppm Count: 12 Average Difference: 1.807 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 16 Average Difference: -0.011 +/- 0.433 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.423 43.423 44.525 -1.102 RESID 2 (G): H 8.193 8.193 8.378 -0.185 RESID 3 (L): HA 4.297 4.297 4.527 -0.230 RESID 3 (L): CA 54.549 54.549 54.119 0.430 RESID 3 (L): CB 40.522 40.522 42.912 -2.390 RESID 3 (L): H 8.165 8.165 8.397 -0.232 RESID 4 (R): HA 4.106 4.106 4.236 -0.130 RESID 4 (R): CA 56.241 56.241 56.187 0.054 RESID 4 (R): CB 30.345 30.345 29.918 0.427 RESID 4 (R): H 8.213 8.213 8.593 -0.380 RESID 5 (G): CA 44.241 44.241 46.161 -1.920 RESID 5 (G): H 8.290 8.290 8.312 -0.022 RESID 6 (L): HA 4.150 4.150 4.591 -0.441 RESID 6 (L): CA 55.648 55.648 55.368 0.279 RESID 6 (L): CB 40.067 40.067 42.151 -2.084 RESID 6 (L): H 8.087 8.087 8.188 -0.101 RESID 7 (G): CA 45.379 45.379 45.323 0.056 RESID 7 (G): H 8.512 8.512 8.008 0.504 RESID 8 (R): HA 4.151 4.151 3.793 0.358 RESID 8 (R): CA 56.560 56.560 59.132 -2.572 RESID 8 (R): CB 27.926 27.926 30.273 -2.347 RESID 8 (R): H 7.806 7.806 8.370 -0.564 RESID 9 (K): HA 3.791 3.791 4.264 -0.473 RESID 9 (K): H 7.826 7.826 8.020 -0.194 RESID 10 (I): HA 3.771 3.771 4.352 -0.581 RESID 10 (I): CA 62.700 62.700 58.895 3.805 RESID 10 (I): CB 35.645 35.645 35.441 0.204 RESID 10 (I): H 8.099 8.099 7.783 0.316 RESID 11 (A): HA 4.143 4.143 4.122 0.021 RESID 11 (A): CA 53.065 53.065 55.505 -2.439 RESID 11 (A): CB 16.410 16.410 18.426 -2.016 RESID 11 (A): H 8.193 8.193 8.176 0.017 RESID 12 (L): HA 4.158 4.158 4.000 0.158 RESID 12 (L): CB 40.053 40.053 41.791 -1.738 RESID 12 (L): H 7.868 7.868 8.119 -0.251 RESID 13 (I): HA 3.893 3.893 4.092 -0.199 RESID 13 (I): CA 62.210 62.210 61.229 0.981 RESID 13 (I): CB 36.118 36.118 36.798 -0.680 RESID 13 (I): H 7.939 7.939 8.006 -0.067 RESID 14 (H): HA 4.529 4.529 3.404 1.125 RESID 14 (H): CA 55.534 55.534 59.875 -4.341 RESID 14 (H): CB 26.655 26.655 30.124 -3.469 RESID 14 (H): H 8.306 8.306 8.556 -0.250 RESID 15 (K): HA 4.067 4.067 3.809 0.258 RESID 15 (K): CA 58.353 58.353 57.888 0.465 RESID 15 (K): CB 27.857 27.857 31.725 -3.868 RESID 15 (K): H 8.046 8.046 7.620 0.426 RESID 16 (K): HA 4.083 4.083 4.076 0.007 RESID 16 (K): CA 56.034 56.034 58.522 -2.488 RESID 16 (K): CB 30.887 30.887 33.385 -2.498 RESID 16 (K): H 7.896 7.896 7.519 0.377 RESID 17 (Y): HA 4.636 4.636 4.953 -0.317 RESID 17 (Y): CA 56.426 56.426 57.276 -0.850 RESID 17 (Y): CB 37.428 37.428 40.191 -2.763 RESID 17 (Y): H 7.926 7.926 7.276 0.650 N HA C CA CB H RESID 3 (L): ----- -0.230 ----- 0.430 -2.390 -0.232 RESID 4 (R): ----- -0.130 ----- 0.054 0.427 -0.380 RESID 5 (G): ----- ----- ----- -1.920 ----- -0.022 RESID 6 (L): ----- -0.441 ----- 0.279 -2.084 -0.101 RESID 7 (G): ----- ----- ----- 0.056 ----- 0.504 RESID 8 (R): ----- 0.358 ----- -2.572 -2.347 -0.564 RESID 9 (K): ----- -0.473 ----- ----- ----- -0.194 RESID 10 (I): ----- -0.581 ----- 3.805 0.204 0.316 RESID 11 (A): ----- 0.021 ----- -2.439 -2.016 0.017 RESID 12 (L): ----- 0.158 ----- ----- -1.738 -0.251 RESID 13 (I): ----- -0.199 ----- 0.981 -0.680 -0.067 RESID 14 (H): ----- 1.125 ----- -4.341 -3.469 -0.250 RESID 15 (K): ----- 0.258 ----- 0.465 -3.868 0.426 RESID 16 (K): ----- 0.007 ----- -2.488 -2.498 0.377 RESID 17 (Y): ----- -0.317 ----- -0.850 -2.763 0.650 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 19 Average Difference: -0.060 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.056 ppm Count: 14 Average Difference: 0.689 +/- 2.010 ppm DATA CS_STAT_INFO CB RMS: 2.313 ppm Count: 12 Average Difference: 1.935 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 16 Average Difference: -0.003 +/- 0.349 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.423 43.423 44.519 -1.096 RESID 2 (G): H 8.193 8.193 8.443 -0.250 RESID 3 (L): HA 4.297 4.297 4.829 -0.532 RESID 3 (L): CA 54.549 54.549 54.097 0.452 RESID 3 (L): CB 40.522 40.522 43.316 -2.794 RESID 3 (L): H 8.165 8.165 7.887 0.278 RESID 4 (R): HA 4.106 4.106 4.272 -0.166 RESID 4 (R): CA 56.241 56.241 56.326 -0.085 RESID 4 (R): CB 30.345 30.345 30.453 -0.108 RESID 4 (R): H 8.213 8.213 8.709 -0.496 RESID 5 (G): CA 44.241 44.241 46.808 -2.567 RESID 5 (G): H 8.290 8.290 8.441 -0.151 RESID 6 (L): HA 4.150 4.150 4.471 -0.321 RESID 6 (L): CA 55.648 55.648 54.087 1.561 RESID 6 (L): CB 40.067 40.067 41.003 -0.936 RESID 6 (L): H 8.087 8.087 8.371 -0.284 RESID 7 (G): CA 45.379 45.379 45.698 -0.319 RESID 7 (G): H 8.512 8.512 8.153 0.359 RESID 8 (R): HA 4.151 4.151 3.875 0.276 RESID 8 (R): CA 56.560 56.560 58.952 -2.392 RESID 8 (R): CB 27.926 27.926 30.136 -2.210 RESID 8 (R): H 7.806 7.806 8.253 -0.447 RESID 9 (K): HA 3.791 3.791 4.178 -0.387 RESID 9 (K): H 7.826 7.826 8.120 -0.294 RESID 10 (I): HA 3.771 3.771 4.368 -0.597 RESID 10 (I): CA 62.700 62.700 59.038 3.662 RESID 10 (I): CB 35.645 35.645 35.295 0.350 RESID 10 (I): H 8.099 8.099 7.758 0.341 RESID 11 (A): HA 4.143 4.143 4.194 -0.051 RESID 11 (A): CA 53.065 53.065 55.421 -2.356 RESID 11 (A): CB 16.410 16.410 18.293 -1.883 RESID 11 (A): H 8.193 8.193 7.641 0.552 RESID 12 (L): HA 4.158 4.158 4.027 0.131 RESID 12 (L): CB 40.053 40.053 42.234 -2.181 RESID 12 (L): H 7.868 7.868 7.992 -0.124 RESID 13 (I): HA 3.893 3.893 4.114 -0.221 RESID 13 (I): CA 62.210 62.210 61.839 0.371 RESID 13 (I): CB 36.118 36.118 37.091 -0.973 RESID 13 (I): H 7.939 7.939 8.093 -0.154 RESID 14 (H): HA 4.529 4.529 3.670 0.859 RESID 14 (H): CA 55.534 55.534 59.525 -3.991 RESID 14 (H): CB 26.655 26.655 30.041 -3.386 RESID 14 (H): H 8.306 8.306 8.435 -0.129 RESID 15 (K): HA 4.067 4.067 4.220 -0.153 RESID 15 (K): CA 58.353 58.353 57.592 0.761 RESID 15 (K): CB 27.857 27.857 31.812 -3.955 RESID 15 (K): H 8.046 8.046 7.916 0.130 RESID 16 (K): HA 4.083 4.083 4.164 -0.081 RESID 16 (K): CA 56.034 56.034 57.589 -1.555 RESID 16 (K): CB 30.887 30.887 33.266 -2.379 RESID 16 (K): H 7.896 7.896 7.728 0.168 RESID 17 (Y): HA 4.636 4.636 4.966 -0.330 RESID 17 (Y): CA 56.426 56.426 56.756 -0.330 RESID 17 (Y): CB 37.428 37.428 39.751 -2.323 RESID 17 (Y): H 7.926 7.926 7.577 0.349 N HA C CA CB H RESID 3 (L): ----- -0.532 ----- 0.452 -2.794 0.278 RESID 4 (R): ----- -0.166 ----- -0.085 -0.108 -0.496 RESID 5 (G): ----- ----- ----- -2.567 ----- -0.151 RESID 6 (L): ----- -0.321 ----- 1.561 -0.936 -0.284 RESID 7 (G): ----- ----- ----- -0.319 ----- 0.359 RESID 8 (R): ----- 0.276 ----- -2.392 -2.210 -0.447 RESID 9 (K): ----- -0.387 ----- ----- ----- -0.294 RESID 10 (I): ----- -0.597 ----- 3.662 0.350 0.341 RESID 11 (A): ----- -0.051 ----- -2.356 -1.883 0.552 RESID 12 (L): ----- 0.131 ----- ----- -2.181 -0.124 RESID 13 (I): ----- -0.221 ----- 0.371 -0.973 -0.154 RESID 14 (H): ----- 0.859 ----- -3.991 -3.386 -0.129 RESID 15 (K): ----- -0.153 ----- 0.761 -3.955 0.130 RESID 16 (K): ----- -0.081 ----- -1.555 -2.379 0.168 RESID 17 (Y): ----- -0.330 ----- -0.330 -2.323 0.349 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 19 Average Difference: -0.033 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.971 ppm Count: 14 Average Difference: 0.563 +/- 1.960 ppm DATA CS_STAT_INFO CB RMS: 2.257 ppm Count: 12 Average Difference: 1.898 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.311 ppm Count: 16 Average Difference: 0.009 +/- 0.321 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.423 43.423 44.302 -0.879 RESID 2 (G): H 8.193 8.193 8.219 -0.026 RESID 3 (L): HA 4.297 4.297 4.500 -0.203 RESID 3 (L): CA 54.549 54.549 54.546 0.003 RESID 3 (L): CB 40.522 40.522 42.721 -2.200 RESID 3 (L): H 8.165 8.165 8.340 -0.175 RESID 4 (R): HA 4.106 4.106 4.234 -0.128 RESID 4 (R): CA 56.241 56.241 55.816 0.425 RESID 4 (R): CB 30.345 30.345 30.108 0.237 RESID 4 (R): H 8.213 8.213 8.626 -0.413 RESID 5 (G): CA 44.241 44.241 46.761 -2.520 RESID 5 (G): H 8.290 8.290 8.446 -0.156 RESID 6 (L): HA 4.150 4.150 4.663 -0.513 RESID 6 (L): CA 55.648 55.648 54.547 1.101 RESID 6 (L): CB 40.067 40.067 40.983 -0.916 RESID 6 (L): H 8.087 8.087 8.370 -0.283 RESID 7 (G): CA 45.379 45.379 46.481 -1.102 RESID 7 (G): H 8.512 8.512 8.623 -0.111 RESID 8 (R): HA 4.151 4.151 3.545 0.606 RESID 8 (R): CA 56.560 56.560 59.197 -2.636 RESID 8 (R): CB 27.926 27.926 28.503 -0.577 RESID 8 (R): H 7.806 7.806 7.990 -0.184 RESID 9 (K): HA 3.791 3.791 4.184 -0.393 RESID 9 (K): H 7.826 7.826 8.126 -0.300 RESID 10 (I): HA 3.771 3.771 4.260 -0.489 RESID 10 (I): CA 62.700 62.700 58.783 3.917 RESID 10 (I): CB 35.645 35.645 35.518 0.127 RESID 10 (I): H 8.099 8.099 8.374 -0.275 RESID 11 (A): HA 4.143 4.143 4.120 0.023 RESID 11 (A): CA 53.065 53.065 55.372 -2.307 RESID 11 (A): CB 16.410 16.410 18.422 -2.012 RESID 11 (A): H 8.193 8.193 7.678 0.515 RESID 12 (L): HA 4.158 4.158 4.005 0.153 RESID 12 (L): CB 40.053 40.053 41.824 -1.770 RESID 12 (L): H 7.868 7.868 7.988 -0.120 RESID 13 (I): HA 3.893 3.893 4.105 -0.212 RESID 13 (I): CA 62.210 62.210 61.849 0.360 RESID 13 (I): CB 36.118 36.118 37.084 -0.966 RESID 13 (I): H 7.939 7.939 8.340 -0.401 RESID 14 (H): HA 4.529 4.529 3.701 0.828 RESID 14 (H): CA 55.534 55.534 60.074 -4.540 RESID 14 (H): CB 26.655 26.655 30.192 -3.537 RESID 14 (H): H 8.306 8.306 8.187 0.119 RESID 15 (K): HA 4.067 4.067 4.136 -0.069 RESID 15 (K): CA 58.353 58.353 57.431 0.922 RESID 15 (K): CB 27.857 27.857 31.902 -4.045 RESID 15 (K): H 8.046 8.046 7.930 0.116 RESID 16 (K): HA 4.083 4.083 4.115 -0.032 RESID 16 (K): CA 56.034 56.034 58.586 -2.552 RESID 16 (K): CB 30.887 30.887 33.365 -2.478 RESID 16 (K): H 7.896 7.896 7.741 0.155 RESID 17 (Y): HA 4.636 4.636 4.936 -0.300 RESID 17 (Y): CA 56.426 56.426 56.870 -0.444 RESID 17 (Y): CB 37.428 37.428 39.514 -2.086 RESID 17 (Y): H 7.926 7.926 7.353 0.573 N HA C CA CB H RESID 3 (L): ----- -0.203 ----- 0.003 -2.200 -0.175 RESID 4 (R): ----- -0.128 ----- 0.425 0.237 -0.413 RESID 5 (G): ----- ----- ----- -2.520 ----- -0.156 RESID 6 (L): ----- -0.513 ----- 1.101 -0.916 -0.283 RESID 7 (G): ----- ----- ----- -1.102 ----- -0.111 RESID 8 (R): ----- 0.606 ----- -2.636 -0.577 -0.184 RESID 9 (K): ----- -0.393 ----- ----- ----- -0.300 RESID 10 (I): ----- -0.489 ----- 3.917 0.127 -0.275 RESID 11 (A): ----- 0.023 ----- -2.307 -2.012 0.515 RESID 12 (L): ----- 0.153 ----- ----- -1.770 -0.120 RESID 13 (I): ----- -0.212 ----- 0.360 -0.966 -0.401 RESID 14 (H): ----- 0.828 ----- -4.540 -3.537 0.119 RESID 15 (K): ----- -0.069 ----- 0.922 -4.045 0.116 RESID 16 (K): ----- -0.032 ----- -2.552 -2.478 0.155 RESID 17 (Y): ----- -0.300 ----- -0.444 -2.086 0.573 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 19 Average Difference: -0.065 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.165 ppm Count: 14 Average Difference: 0.732 +/- 2.115 ppm DATA CS_STAT_INFO CB RMS: 2.113 ppm Count: 12 Average Difference: 1.685 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.289 ppm Count: 16 Average Difference: 0.060 +/- 0.292 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.423 43.423 45.198 -1.775 RESID 2 (G): H 8.193 8.193 8.030 0.163 RESID 3 (L): HA 4.297 4.297 4.614 -0.317 RESID 3 (L): CA 54.549 54.549 54.529 0.020 RESID 3 (L): CB 40.522 40.522 43.583 -3.061 RESID 3 (L): H 8.165 8.165 7.750 0.415 RESID 4 (R): HA 4.106 4.106 4.309 -0.203 RESID 4 (R): CA 56.241 56.241 55.623 0.618 RESID 4 (R): CB 30.345 30.345 30.212 0.133 RESID 4 (R): H 8.213 8.213 8.933 -0.720 RESID 5 (G): CA 44.241 44.241 46.865 -2.624 RESID 5 (G): H 8.290 8.290 8.424 -0.134 RESID 6 (L): HA 4.150 4.150 4.570 -0.420 RESID 6 (L): CA 55.648 55.648 54.236 1.412 RESID 6 (L): CB 40.067 40.067 41.144 -1.077 RESID 6 (L): H 8.087 8.087 8.467 -0.380 RESID 7 (G): CA 45.379 45.379 45.479 -0.100 RESID 7 (G): H 8.512 8.512 8.257 0.255 RESID 8 (R): HA 4.151 4.151 3.851 0.300 RESID 8 (R): CA 56.560 56.560 59.020 -2.460 RESID 8 (R): CB 27.926 27.926 30.194 -2.268 RESID 8 (R): H 7.806 7.806 8.463 -0.657 RESID 9 (K): HA 3.791 3.791 4.304 -0.513 RESID 9 (K): H 7.826 7.826 8.182 -0.356 RESID 10 (I): HA 3.771 3.771 4.270 -0.499 RESID 10 (I): CA 62.700 62.700 59.775 2.925 RESID 10 (I): CB 35.645 35.645 35.673 -0.028 RESID 10 (I): H 8.099 8.099 7.771 0.329 RESID 11 (A): HA 4.143 4.143 4.164 -0.021 RESID 11 (A): CA 53.065 53.065 55.431 -2.366 RESID 11 (A): CB 16.410 16.410 18.355 -1.944 RESID 11 (A): H 8.193 8.193 8.108 0.085 RESID 12 (L): HA 4.158 4.158 3.964 0.194 RESID 12 (L): CB 40.053 40.053 41.736 -1.683 RESID 12 (L): H 7.868 7.868 7.990 -0.122 RESID 13 (I): HA 3.893 3.893 4.071 -0.178 RESID 13 (I): CA 62.210 62.210 61.222 0.988 RESID 13 (I): CB 36.118 36.118 36.824 -0.706 RESID 13 (I): H 7.939 7.939 8.272 -0.333 RESID 14 (H): HA 4.529 4.529 3.533 0.996 RESID 14 (H): CA 55.534 55.534 59.552 -4.018 RESID 14 (H): CB 26.655 26.655 30.057 -3.402 RESID 14 (H): H 8.306 8.306 7.970 0.336 RESID 15 (K): HA 4.067 4.067 3.930 0.137 RESID 15 (K): CA 58.353 58.353 58.196 0.157 RESID 15 (K): CB 27.857 27.857 31.845 -3.988 RESID 15 (K): H 8.046 8.046 7.788 0.258 RESID 16 (K): HA 4.083 4.083 4.087 -0.004 RESID 16 (K): CA 56.034 56.034 58.288 -2.254 RESID 16 (K): CB 30.887 30.887 33.344 -2.457 RESID 16 (K): H 7.896 7.896 7.509 0.387 RESID 17 (Y): HA 4.636 4.636 4.954 -0.318 RESID 17 (Y): CA 56.426 56.426 56.373 0.053 RESID 17 (Y): CB 37.428 37.428 39.572 -2.144 RESID 17 (Y): H 7.926 7.926 7.382 0.544 N HA C CA CB H RESID 3 (L): ----- -0.317 ----- 0.020 -3.061 0.415 RESID 4 (R): ----- -0.203 ----- 0.618 0.133 -0.720 RESID 5 (G): ----- ----- ----- -2.624 ----- -0.134 RESID 6 (L): ----- -0.420 ----- 1.412 -1.077 -0.380 RESID 7 (G): ----- ----- ----- -0.100 ----- 0.255 RESID 8 (R): ----- 0.300 ----- -2.460 -2.268 -0.657 RESID 9 (K): ----- -0.513 ----- ----- ----- -0.356 RESID 10 (I): ----- -0.499 ----- 2.925 -0.028 0.329 RESID 11 (A): ----- -0.021 ----- -2.366 -1.944 0.085 RESID 12 (L): ----- 0.194 ----- ----- -1.683 -0.122 RESID 13 (I): ----- -0.178 ----- 0.988 -0.706 -0.333 RESID 14 (H): ----- 0.996 ----- -4.018 -3.402 0.336 RESID 15 (K): ----- 0.137 ----- 0.157 -3.988 0.258 RESID 16 (K): ----- -0.004 ----- -2.254 -2.457 0.387 RESID 17 (Y): ----- -0.318 ----- 0.053 -2.144 0.544 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 19 Average Difference: -0.052 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.979 ppm Count: 14 Average Difference: 0.673 +/- 1.932 ppm DATA CS_STAT_INFO CB RMS: 2.253 ppm Count: 12 Average Difference: 1.885 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 16 Average Difference: -0.004 +/- 0.397 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.423 43.423 44.993 -1.570 RESID 2 (G): H 8.193 8.193 8.034 0.159 RESID 3 (L): HA 4.297 4.297 4.704 -0.407 RESID 3 (L): CA 54.549 54.549 54.696 -0.147 RESID 3 (L): CB 40.522 40.522 43.124 -2.602 RESID 3 (L): H 8.165 8.165 8.036 0.129 RESID 4 (R): HA 4.106 4.106 4.317 -0.211 RESID 4 (R): CA 56.241 56.241 55.890 0.351 RESID 4 (R): CB 30.345 30.345 30.370 -0.025 RESID 4 (R): H 8.213 8.213 8.934 -0.721 RESID 5 (G): CA 44.241 44.241 46.841 -2.600 RESID 5 (G): H 8.290 8.290 8.458 -0.168 RESID 6 (L): HA 4.150 4.150 4.652 -0.502 RESID 6 (L): CA 55.648 55.648 54.190 1.458 RESID 6 (L): CB 40.067 40.067 41.250 -1.183 RESID 6 (L): H 8.087 8.087 8.396 -0.309 RESID 7 (G): CA 45.379 45.379 45.663 -0.284 RESID 7 (G): H 8.512 8.512 8.206 0.306 RESID 8 (R): HA 4.151 4.151 3.922 0.229 RESID 8 (R): CA 56.560 56.560 58.578 -2.018 RESID 8 (R): CB 27.926 27.926 30.170 -2.244 RESID 8 (R): H 7.806 7.806 8.277 -0.471 RESID 9 (K): HA 3.791 3.791 4.245 -0.454 RESID 9 (K): H 7.826 7.826 8.044 -0.218 RESID 10 (I): HA 3.771 3.771 4.300 -0.529 RESID 10 (I): CA 62.700 62.700 59.302 3.398 RESID 10 (I): CB 35.645 35.645 35.299 0.346 RESID 10 (I): H 8.099 8.099 7.980 0.119 RESID 11 (A): HA 4.143 4.143 4.228 -0.085 RESID 11 (A): CA 53.065 53.065 55.151 -2.086 RESID 11 (A): CB 16.410 16.410 18.457 -2.047 RESID 11 (A): H 8.193 8.193 8.209 -0.016 RESID 12 (L): HA 4.158 4.158 4.030 0.128 RESID 12 (L): CB 40.053 40.053 41.822 -1.769 RESID 12 (L): H 7.868 7.868 8.088 -0.220 RESID 13 (I): HA 3.893 3.893 4.099 -0.206 RESID 13 (I): CA 62.210 62.210 61.590 0.620 RESID 13 (I): CB 36.118 36.118 37.005 -0.888 RESID 13 (I): H 7.939 7.939 7.972 -0.033 RESID 14 (H): HA 4.529 4.529 3.466 1.063 RESID 14 (H): CA 55.534 55.534 59.952 -4.418 RESID 14 (H): CB 26.655 26.655 30.092 -3.437 RESID 14 (H): H 8.306 8.306 8.571 -0.265 RESID 15 (K): HA 4.067 4.067 4.290 -0.223 RESID 15 (K): CA 58.353 58.353 56.877 1.476 RESID 15 (K): CB 27.857 27.857 31.709 -3.852 RESID 15 (K): H 8.046 8.046 7.665 0.381 RESID 16 (K): HA 4.083 4.083 4.145 -0.062 RESID 16 (K): CA 56.034 56.034 57.384 -1.350 RESID 16 (K): CB 30.887 30.887 33.229 -2.342 RESID 16 (K): H 7.896 7.896 7.664 0.232 RESID 17 (Y): HA 4.636 4.636 4.992 -0.356 RESID 17 (Y): CA 56.426 56.426 57.121 -0.695 RESID 17 (Y): CB 37.428 37.428 40.216 -2.788 RESID 17 (Y): H 7.926 7.926 7.280 0.646 N HA C CA CB H RESID 3 (L): ----- -0.407 ----- -0.147 -2.602 0.129 RESID 4 (R): ----- -0.211 ----- 0.351 -0.025 -0.721 RESID 5 (G): ----- ----- ----- -2.600 ----- -0.168 RESID 6 (L): ----- -0.502 ----- 1.458 -1.183 -0.309 RESID 7 (G): ----- ----- ----- -0.284 ----- 0.306 RESID 8 (R): ----- 0.229 ----- -2.018 -2.244 -0.471 RESID 9 (K): ----- -0.454 ----- ----- ----- -0.218 RESID 10 (I): ----- -0.529 ----- 3.398 0.346 0.119 RESID 11 (A): ----- -0.085 ----- -2.086 -2.047 -0.016 RESID 12 (L): ----- 0.128 ----- ----- -1.769 -0.220 RESID 13 (I): ----- -0.206 ----- 0.620 -0.888 -0.033 RESID 14 (H): ----- 1.063 ----- -4.418 -3.437 -0.265 RESID 15 (K): ----- -0.223 ----- 1.476 -3.852 0.381 RESID 16 (K): ----- -0.062 ----- -1.350 -2.342 0.232 RESID 17 (Y): ----- -0.356 ----- -0.695 -2.788 0.646 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 19 Average Difference: 0.018 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.999 ppm Count: 14 Average Difference: 0.562 +/- 1.991 ppm DATA CS_STAT_INFO CB RMS: 2.261 ppm Count: 12 Average Difference: 1.903 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.335 ppm Count: 16 Average Difference: 0.028 +/- 0.345 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.423 43.423 44.934 -1.512 RESID 2 (G): H 8.193 8.193 8.390 -0.197 RESID 3 (L): HA 4.297 4.297 4.504 -0.207 RESID 3 (L): CA 54.549 54.549 55.099 -0.550 RESID 3 (L): CB 40.522 40.522 42.214 -1.692 RESID 3 (L): H 8.165 8.165 8.210 -0.045 RESID 4 (R): HA 4.106 4.106 4.346 -0.240 RESID 4 (R): CA 56.241 56.241 55.119 1.122 RESID 4 (R): CB 30.345 30.345 29.448 0.897 RESID 4 (R): H 8.213 8.213 8.515 -0.302 RESID 5 (G): CA 44.241 44.241 46.290 -2.049 RESID 5 (G): H 8.290 8.290 8.133 0.157 RESID 6 (L): HA 4.150 4.150 4.546 -0.396 RESID 6 (L): CA 55.648 55.648 54.408 1.240 RESID 6 (L): CB 40.067 40.067 41.564 -1.497 RESID 6 (L): H 8.087 8.087 8.012 0.075 RESID 7 (G): CA 45.379 45.379 45.455 -0.076 RESID 7 (G): H 8.512 8.512 8.088 0.424 RESID 8 (R): HA 4.151 4.151 3.843 0.308 RESID 8 (R): CA 56.560 56.560 58.744 -2.184 RESID 8 (R): CB 27.926 27.926 30.182 -2.256 RESID 8 (R): H 7.806 7.806 8.205 -0.399 RESID 9 (K): HA 3.791 3.791 4.277 -0.486 RESID 9 (K): H 7.826 7.826 8.268 -0.442 RESID 10 (I): HA 3.771 3.771 4.091 -0.320 RESID 10 (I): CA 62.700 62.700 60.707 1.993 RESID 10 (I): CB 35.645 35.645 35.962 -0.316 RESID 10 (I): H 8.099 8.099 8.021 0.078 RESID 11 (A): HA 4.143 4.143 4.144 -0.001 RESID 11 (A): CA 53.065 53.065 55.288 -2.223 RESID 11 (A): CB 16.410 16.410 18.608 -2.198 RESID 11 (A): H 8.193 8.193 7.987 0.206 RESID 12 (L): HA 4.158 4.158 4.029 0.129 RESID 12 (L): CB 40.053 40.053 40.830 -0.776 RESID 12 (L): H 7.868 7.868 8.129 -0.261 RESID 13 (I): HA 3.893 3.893 4.060 -0.167 RESID 13 (I): CA 62.210 62.210 61.710 0.500 RESID 13 (I): CB 36.118 36.118 37.117 -0.999 RESID 13 (I): H 7.939 7.939 8.122 -0.183 RESID 14 (H): HA 4.529 4.529 3.420 1.109 RESID 14 (H): CA 55.534 55.534 59.835 -4.301 RESID 14 (H): CB 26.655 26.655 30.226 -3.571 RESID 14 (H): H 8.306 8.306 8.512 -0.206 RESID 15 (K): HA 4.067 4.067 3.789 0.278 RESID 15 (K): CA 58.353 58.353 58.267 0.086 RESID 15 (K): CB 27.857 27.857 31.884 -4.027 RESID 15 (K): H 8.046 8.046 7.915 0.131 RESID 16 (K): HA 4.083 4.083 4.055 0.028 RESID 16 (K): CA 56.034 56.034 58.113 -2.079 RESID 16 (K): CB 30.887 30.887 32.820 -1.933 RESID 16 (K): H 7.896 7.896 7.490 0.406 RESID 17 (Y): HA 4.636 4.636 4.959 -0.323 RESID 17 (Y): CA 56.426 56.426 57.227 -0.801 RESID 17 (Y): CB 37.428 37.428 39.968 -2.540 RESID 17 (Y): H 7.926 7.926 7.126 0.800 N HA C CA CB H RESID 3 (L): ----- -0.207 ----- -0.550 -1.692 -0.045 RESID 4 (R): ----- -0.240 ----- 1.122 0.897 -0.302 RESID 5 (G): ----- ----- ----- -2.049 ----- 0.157 RESID 6 (L): ----- -0.396 ----- 1.240 -1.497 0.075 RESID 7 (G): ----- ----- ----- -0.076 ----- 0.424 RESID 8 (R): ----- 0.308 ----- -2.184 -2.256 -0.399 RESID 9 (K): ----- -0.486 ----- ----- ----- -0.442 RESID 10 (I): ----- -0.320 ----- 1.993 -0.316 0.078 RESID 11 (A): ----- -0.001 ----- -2.223 -2.198 0.206 RESID 12 (L): ----- 0.129 ----- ----- -0.776 -0.261 RESID 13 (I): ----- -0.167 ----- 0.500 -0.999 -0.183 RESID 14 (H): ----- 1.109 ----- -4.301 -3.571 -0.206 RESID 15 (K): ----- 0.278 ----- 0.086 -4.027 0.131 RESID 16 (K): ----- 0.028 ----- -2.079 -1.933 0.406 RESID 17 (Y): ----- -0.323 ----- -0.801 -2.540 0.800 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 19 Average Difference: -0.084 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.832 ppm Count: 14 Average Difference: 0.774 +/- 1.723 ppm DATA CS_STAT_INFO CB RMS: 2.173 ppm Count: 12 Average Difference: 1.742 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.327 ppm Count: 16 Average Difference: -0.015 +/- 0.337 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.423 43.423 44.194 -0.771 RESID 2 (G): H 8.193 8.193 8.140 0.053 RESID 3 (L): HA 4.297 4.297 4.877 -0.580 RESID 3 (L): CA 54.549 54.549 54.211 0.338 RESID 3 (L): CB 40.522 40.522 43.015 -2.493 RESID 3 (L): H 8.165 8.165 8.467 -0.302 RESID 4 (R): HA 4.106 4.106 4.442 -0.336 RESID 4 (R): CA 56.241 56.241 55.743 0.498 RESID 4 (R): CB 30.345 30.345 30.845 -0.499 RESID 4 (R): H 8.213 8.213 8.633 -0.420 RESID 5 (G): CA 44.241 44.241 46.649 -2.408 RESID 5 (G): H 8.290 8.290 8.295 -0.005 RESID 6 (L): HA 4.150 4.150 4.688 -0.538 RESID 6 (L): CA 55.648 55.648 54.292 1.356 RESID 6 (L): CB 40.067 40.067 42.133 -2.067 RESID 6 (L): H 8.087 8.087 8.214 -0.127 RESID 7 (G): CA 45.379 45.379 45.642 -0.263 RESID 7 (G): H 8.512 8.512 8.200 0.312 RESID 8 (R): HA 4.151 4.151 3.853 0.298 RESID 8 (R): CA 56.560 56.560 58.941 -2.381 RESID 8 (R): CB 27.926 27.926 30.330 -2.404 RESID 8 (R): H 7.806 7.806 8.471 -0.665 RESID 9 (K): HA 3.791 3.791 4.217 -0.426 RESID 9 (K): H 7.826 7.826 8.203 -0.377 RESID 10 (I): HA 3.771 3.771 4.257 -0.486 RESID 10 (I): CA 62.700 62.700 60.260 2.440 RESID 10 (I): CB 35.645 35.645 36.773 -1.129 RESID 10 (I): H 8.099 8.099 7.758 0.341 RESID 11 (A): HA 4.143 4.143 4.122 0.021 RESID 11 (A): CA 53.065 53.065 55.167 -2.102 RESID 11 (A): CB 16.410 16.410 18.375 -1.965 RESID 11 (A): H 8.193 8.193 7.838 0.355 RESID 12 (L): HA 4.158 4.158 4.138 0.020 RESID 12 (L): CB 40.053 40.053 42.294 -2.241 RESID 12 (L): H 7.868 7.868 8.016 -0.148 RESID 13 (I): HA 3.893 3.893 3.997 -0.104 RESID 13 (I): CA 62.210 62.210 60.983 1.226 RESID 13 (I): CB 36.118 36.118 36.036 0.082 RESID 13 (I): H 7.939 7.939 8.273 -0.334 RESID 14 (H): HA 4.529 4.529 3.719 0.810 RESID 14 (H): CA 55.534 55.534 59.312 -3.778 RESID 14 (H): CB 26.655 26.655 29.955 -3.300 RESID 14 (H): H 8.306 8.306 7.494 0.812 RESID 15 (K): HA 4.067 4.067 3.772 0.295 RESID 15 (K): CA 58.353 58.353 58.123 0.230 RESID 15 (K): CB 27.857 27.857 31.914 -4.057 RESID 15 (K): H 8.046 8.046 7.581 0.465 RESID 16 (K): HA 4.083 4.083 4.005 0.078 RESID 16 (K): CA 56.034 56.034 58.235 -2.201 RESID 16 (K): CB 30.887 30.887 33.072 -2.185 RESID 16 (K): H 7.896 7.896 7.559 0.337 RESID 17 (Y): HA 4.636 4.636 4.812 -0.176 RESID 17 (Y): CA 56.426 56.426 56.042 0.384 RESID 17 (Y): CB 37.428 37.428 38.712 -1.284 RESID 17 (Y): H 7.926 7.926 6.900 1.026 N HA C CA CB H RESID 3 (L): ----- -0.580 ----- 0.338 -2.493 -0.302 RESID 4 (R): ----- -0.336 ----- 0.498 -0.499 -0.420 RESID 5 (G): ----- ----- ----- -2.408 ----- -0.005 RESID 6 (L): ----- -0.538 ----- 1.356 -2.067 -0.127 RESID 7 (G): ----- ----- ----- -0.263 ----- 0.312 RESID 8 (R): ----- 0.298 ----- -2.381 -2.404 -0.665 RESID 9 (K): ----- -0.426 ----- ----- ----- -0.377 RESID 10 (I): ----- -0.486 ----- 2.440 -1.129 0.341 RESID 11 (A): ----- 0.021 ----- -2.102 -1.965 0.355 RESID 12 (L): ----- 0.020 ----- ----- -2.241 -0.148 RESID 13 (I): ----- -0.104 ----- 1.226 0.082 -0.334 RESID 14 (H): ----- 0.810 ----- -3.778 -3.300 0.812 RESID 15 (K): ----- 0.295 ----- 0.230 -4.057 0.465 RESID 16 (K): ----- 0.078 ----- -2.201 -2.185 0.337 RESID 17 (Y): ----- -0.176 ----- 0.384 -1.284 1.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 19 Average Difference: -0.026 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.803 ppm Count: 14 Average Difference: 0.531 +/- 1.788 ppm DATA CS_STAT_INFO CB RMS: 2.244 ppm Count: 12 Average Difference: 1.962 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 16 Average Difference: -0.083 +/- 0.467 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.423 43.423 44.289 -0.866 RESID 2 (G): H 8.193 8.193 8.095 0.098 RESID 3 (L): HA 4.297 4.297 4.711 -0.414 RESID 3 (L): CA 54.549 54.549 54.622 -0.073 RESID 3 (L): CB 40.522 40.522 42.377 -1.855 RESID 3 (L): H 8.165 8.165 8.174 -0.009 RESID 4 (R): HA 4.106 4.106 4.345 -0.239 RESID 4 (R): CA 56.241 56.241 55.086 1.155 RESID 4 (R): CB 30.345 30.345 29.241 1.104 RESID 4 (R): H 8.213 8.213 8.501 -0.288 RESID 5 (G): CA 44.241 44.241 46.449 -2.208 RESID 5 (G): H 8.290 8.290 8.325 -0.035 RESID 6 (L): HA 4.150 4.150 4.741 -0.591 RESID 6 (L): CA 55.648 55.648 54.058 1.590 RESID 6 (L): CB 40.067 40.067 41.916 -1.849 RESID 6 (L): H 8.087 8.087 8.042 0.045 RESID 7 (G): CA 45.379 45.379 45.613 -0.234 RESID 7 (G): H 8.512 8.512 8.193 0.319 RESID 8 (R): HA 4.151 4.151 3.828 0.323 RESID 8 (R): CA 56.560 56.560 58.758 -2.198 RESID 8 (R): CB 27.926 27.926 30.151 -2.225 RESID 8 (R): H 7.806 7.806 8.359 -0.553 RESID 9 (K): HA 3.791 3.791 4.196 -0.405 RESID 9 (K): H 7.826 7.826 8.156 -0.330 RESID 10 (I): HA 3.771 3.771 4.412 -0.641 RESID 10 (I): CA 62.700 62.700 58.791 3.909 RESID 10 (I): CB 35.645 35.645 35.195 0.450 RESID 10 (I): H 8.099 8.099 7.830 0.269 RESID 11 (A): HA 4.143 4.143 4.158 -0.015 RESID 11 (A): CA 53.065 53.065 55.306 -2.241 RESID 11 (A): CB 16.410 16.410 18.347 -1.937 RESID 11 (A): H 8.193 8.193 7.799 0.394 RESID 12 (L): HA 4.158 4.158 4.076 0.082 RESID 12 (L): CB 40.053 40.053 42.319 -2.266 RESID 12 (L): H 7.868 7.868 7.975 -0.107 RESID 13 (I): HA 3.893 3.893 4.024 -0.131 RESID 13 (I): CA 62.210 62.210 61.559 0.651 RESID 13 (I): CB 36.118 36.118 36.751 -0.633 RESID 13 (I): H 7.939 7.939 7.946 -0.007 RESID 14 (H): HA 4.529 4.529 3.437 1.092 RESID 14 (H): CA 55.534 55.534 60.054 -4.520 RESID 14 (H): CB 26.655 26.655 29.960 -3.305 RESID 14 (H): H 8.306 8.306 8.442 -0.136 RESID 15 (K): HA 4.067 4.067 3.965 0.102 RESID 15 (K): CA 58.353 58.353 57.741 0.612 RESID 15 (K): CB 27.857 27.857 31.747 -3.890 RESID 15 (K): H 8.046 8.046 7.481 0.565 RESID 16 (K): HA 4.083 4.083 4.032 0.051 RESID 16 (K): CA 56.034 56.034 58.038 -2.004 RESID 16 (K): CB 30.887 30.887 33.320 -2.433 RESID 16 (K): H 7.896 7.896 7.419 0.477 RESID 17 (Y): HA 4.636 4.636 4.922 -0.286 RESID 17 (Y): CA 56.426 56.426 56.947 -0.521 RESID 17 (Y): CB 37.428 37.428 39.721 -2.293 RESID 17 (Y): H 7.926 7.926 7.203 0.723 N HA C CA CB H RESID 3 (L): ----- -0.414 ----- -0.073 -1.855 -0.009 RESID 4 (R): ----- -0.239 ----- 1.155 1.104 -0.288 RESID 5 (G): ----- ----- ----- -2.208 ----- -0.035 RESID 6 (L): ----- -0.591 ----- 1.590 -1.849 0.045 RESID 7 (G): ----- ----- ----- -0.234 ----- 0.319 RESID 8 (R): ----- 0.323 ----- -2.198 -2.225 -0.553 RESID 9 (K): ----- -0.405 ----- ----- ----- -0.330 RESID 10 (I): ----- -0.641 ----- 3.909 0.450 0.269 RESID 11 (A): ----- -0.015 ----- -2.241 -1.937 0.394 RESID 12 (L): ----- 0.082 ----- ----- -2.266 -0.107 RESID 13 (I): ----- -0.131 ----- 0.651 -0.633 -0.007 RESID 14 (H): ----- 1.092 ----- -4.520 -3.305 -0.136 RESID 15 (K): ----- 0.102 ----- 0.612 -3.890 0.565 RESID 16 (K): ----- 0.051 ----- -2.004 -2.433 0.477 RESID 17 (Y): ----- -0.286 ----- -0.521 -2.293 0.723 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 19 Average Difference: -0.013 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.074 ppm Count: 14 Average Difference: 0.496 +/- 2.089 ppm DATA CS_STAT_INFO CB RMS: 2.231 ppm Count: 12 Average Difference: 1.761 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 16 Average Difference: -0.089 +/- 0.348 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.423 43.423 45.097 -1.674 RESID 2 (G): H 8.193 8.193 8.226 -0.033 RESID 3 (L): HA 4.297 4.297 4.651 -0.354 RESID 3 (L): CA 54.549 54.549 54.588 -0.039 RESID 3 (L): CB 40.522 40.522 43.103 -2.581 RESID 3 (L): H 8.165 8.165 7.996 0.169 RESID 4 (R): HA 4.106 4.106 4.258 -0.152 RESID 4 (R): CA 56.241 56.241 55.972 0.269 RESID 4 (R): CB 30.345 30.345 30.303 0.042 RESID 4 (R): H 8.213 8.213 8.961 -0.748 RESID 5 (G): CA 44.241 44.241 46.715 -2.474 RESID 5 (G): H 8.290 8.290 8.446 -0.156 RESID 6 (L): HA 4.150 4.150 4.440 -0.290 RESID 6 (L): CA 55.648 55.648 54.385 1.263 RESID 6 (L): CB 40.067 40.067 41.495 -1.428 RESID 6 (L): H 8.087 8.087 8.286 -0.199 RESID 7 (G): CA 45.379 45.379 45.365 0.014 RESID 7 (G): H 8.512 8.512 8.038 0.474 RESID 8 (R): HA 4.151 4.151 4.025 0.126 RESID 8 (R): CA 56.560 56.560 58.355 -1.795 RESID 8 (R): CB 27.926 27.926 29.837 -1.911 RESID 8 (R): H 7.806 7.806 8.323 -0.517 RESID 9 (K): HA 3.791 3.791 4.228 -0.437 RESID 9 (K): H 7.826 7.826 8.415 -0.589 RESID 10 (I): HA 3.771 3.771 4.411 -0.640 RESID 10 (I): CA 62.700 62.700 59.848 2.852 RESID 10 (I): CB 35.645 35.645 36.271 -0.626 RESID 10 (I): H 8.099 8.099 7.719 0.380 RESID 11 (A): HA 4.143 4.143 4.178 -0.035 RESID 11 (A): CA 53.065 53.065 55.274 -2.209 RESID 11 (A): CB 16.410 16.410 18.237 -1.827 RESID 11 (A): H 8.193 8.193 8.015 0.178 RESID 12 (L): HA 4.158 4.158 3.985 0.173 RESID 12 (L): CB 40.053 40.053 41.754 -1.701 RESID 12 (L): H 7.868 7.868 8.064 -0.196 RESID 13 (I): HA 3.893 3.893 4.093 -0.200 RESID 13 (I): CA 62.210 62.210 61.550 0.660 RESID 13 (I): CB 36.118 36.118 37.077 -0.959 RESID 13 (I): H 7.939 7.939 8.250 -0.311 RESID 14 (H): HA 4.529 4.529 3.434 1.095 RESID 14 (H): CA 55.534 55.534 59.378 -3.844 RESID 14 (H): CB 26.655 26.655 30.024 -3.369 RESID 14 (H): H 8.306 8.306 8.338 -0.032 RESID 15 (K): HA 4.067 4.067 4.131 -0.064 RESID 15 (K): CA 58.353 58.353 57.994 0.359 RESID 15 (K): CB 27.857 27.857 31.978 -4.121 RESID 15 (K): H 8.046 8.046 8.152 -0.106 RESID 16 (K): HA 4.083 4.083 4.136 -0.053 RESID 16 (K): CA 56.034 56.034 58.123 -2.089 RESID 16 (K): CB 30.887 30.887 33.501 -2.614 RESID 16 (K): H 7.896 7.896 7.602 0.294 RESID 17 (Y): HA 4.636 4.636 4.945 -0.309 RESID 17 (Y): CA 56.426 56.426 56.611 -0.185 RESID 17 (Y): CB 37.428 37.428 39.749 -2.321 RESID 17 (Y): H 7.926 7.926 7.440 0.486 N HA C CA CB H RESID 3 (L): ----- -0.354 ----- -0.039 -2.581 0.169 RESID 4 (R): ----- -0.152 ----- 0.269 0.042 -0.748 RESID 5 (G): ----- ----- ----- -2.474 ----- -0.156 RESID 6 (L): ----- -0.290 ----- 1.263 -1.428 -0.199 RESID 7 (G): ----- ----- ----- 0.014 ----- 0.474 RESID 8 (R): ----- 0.126 ----- -1.795 -1.911 -0.517 RESID 9 (K): ----- -0.437 ----- ----- ----- -0.589 RESID 10 (I): ----- -0.640 ----- 2.852 -0.626 0.380 RESID 11 (A): ----- -0.035 ----- -2.209 -1.827 0.178 RESID 12 (L): ----- 0.173 ----- ----- -1.701 -0.196 RESID 13 (I): ----- -0.200 ----- 0.660 -0.959 -0.311 RESID 14 (H): ----- 1.095 ----- -3.844 -3.369 -0.032 RESID 15 (K): ----- -0.064 ----- 0.359 -4.121 -0.106 RESID 16 (K): ----- -0.053 ----- -2.089 -2.614 0.294 RESID 17 (Y): ----- -0.309 ----- -0.185 -2.321 0.486 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 19 Average Difference: 0.000 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.824 ppm Count: 14 Average Difference: 0.635 +/- 1.774 ppm DATA CS_STAT_INFO CB RMS: 2.245 ppm Count: 12 Average Difference: 1.951 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 16 Average Difference: 0.057 +/- 0.373 ppm