For BMRB entry 19519: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.266 0.253 RESID 2 (S): H 8.633 8.633 8.580 0.053 RESID 3 (A): HA 4.404 4.404 4.415 -0.011 RESID 3 (A): H 8.380 8.380 7.307 1.073 RESID 4 (F): HA 4.673 4.673 4.625 0.048 RESID 4 (F): H 8.061 8.061 8.274 -0.213 RESID 5 (C): HA 4.419 4.419 4.419 0.000 RESID 5 (C): H 8.165 8.165 8.152 0.013 RESID 6 (N): HA 4.827 4.827 4.832 -0.005 RESID 6 (N): H 8.697 8.697 8.294 0.403 RESID 7 (L): HA 3.985 3.985 4.096 -0.111 RESID 7 (L): H 8.841 8.841 9.025 -0.184 RESID 8 (A): HA 4.143 4.143 3.962 0.181 RESID 8 (A): H 8.350 8.350 8.077 0.273 RESID 9 (R): HA 4.086 4.086 4.185 -0.099 RESID 9 (R): H 8.000 8.000 8.243 -0.243 RESID 10 (C): HA 4.652 4.652 4.300 0.352 RESID 10 (C): H 8.723 8.723 8.794 -0.071 RESID 11 (E): HA 3.837 3.837 4.022 -0.185 RESID 11 (E): H 9.141 9.141 8.616 0.525 RESID 12 (L): HA 4.138 4.138 4.056 0.083 RESID 12 (L): H 7.836 7.836 8.013 -0.177 RESID 13 (S): HA 4.297 4.297 4.341 -0.044 RESID 13 (S): H 8.436 8.436 7.783 0.653 RESID 14 (C): HA 4.522 4.522 4.254 0.268 RESID 14 (C): H 8.286 8.286 8.775 -0.489 RESID 15 (R): HA 4.483 4.483 4.010 0.473 RESID 15 (R): H 8.371 8.371 8.293 0.078 RESID 16 (S): HA 4.401 4.401 4.328 0.073 RESID 16 (S): H 7.742 7.742 7.702 0.040 RESID 17 (L): HA 4.577 4.577 4.652 -0.075 RESID 17 (L): H 7.414 7.414 7.564 -0.150 RESID 18 (G): H 8.171 8.171 7.870 0.301 RESID 19 (L): HA 4.674 4.674 4.737 -0.063 RESID 19 (L): H 7.458 7.458 7.628 -0.170 RESID 20 (L): HA 4.340 4.340 4.535 -0.195 RESID 20 (L): H 8.655 8.655 7.792 0.863 RESID 21 (G): H 8.043 8.043 9.157 -1.114 RESID 22 (K): HA 4.396 4.396 4.659 -0.263 RESID 22 (K): H 8.871 8.871 8.171 0.700 RESID 23 (C): HA 5.312 5.312 5.427 -0.115 RESID 23 (C): H 8.266 8.266 8.430 -0.164 RESID 24 (I): HA 4.281 4.281 4.307 -0.026 RESID 24 (I): H 9.056 9.056 9.159 -0.103 RESID 25 (G): H 9.027 9.027 8.823 0.204 RESID 26 (E): HA 4.175 4.175 3.816 0.359 RESID 26 (E): H 8.852 8.852 8.740 0.112 RESID 27 (E): HA 4.541 4.541 4.586 -0.045 RESID 27 (E): H 7.744 7.744 7.757 -0.013 RESID 28 (C): HA 5.060 5.060 4.859 0.201 RESID 28 (C): H 8.695 8.695 8.685 0.010 RESID 29 (K): HA 4.687 4.687 4.726 -0.039 RESID 29 (K): H 9.518 9.518 8.974 0.544 RESID 30 (C): HA 5.711 5.711 5.342 0.369 RESID 30 (C): H 8.543 8.543 8.715 -0.172 RESID 31 (V): HA 4.954 4.954 4.606 0.348 RESID 31 (V): H 9.530 9.530 8.999 0.531 RESID 32 (P): HA 4.562 4.562 4.444 0.118 N HA C CA CB H RESID 3 (A): ----- -0.011 ----- ----- ----- 1.073 RESID 4 (F): ----- 0.048 ----- ----- ----- -0.213 RESID 5 (C): ----- 0.000 ----- ----- ----- 0.013 RESID 6 (N): ----- -0.005 ----- ----- ----- 0.403 RESID 7 (L): ----- -0.111 ----- ----- ----- -0.184 RESID 8 (A): ----- 0.181 ----- ----- ----- 0.273 RESID 9 (R): ----- -0.099 ----- ----- ----- -0.243 RESID 10 (C): ----- 0.352 ----- ----- ----- -0.071 RESID 11 (E): ----- -0.185 ----- ----- ----- 0.525 RESID 12 (L): ----- 0.083 ----- ----- ----- -0.177 RESID 13 (S): ----- -0.044 ----- ----- ----- 0.653 RESID 14 (C): ----- 0.268 ----- ----- ----- -0.489 RESID 15 (R): ----- 0.473 ----- ----- ----- 0.078 RESID 16 (S): ----- 0.073 ----- ----- ----- 0.040 RESID 17 (L): ----- -0.075 ----- ----- ----- -0.150 RESID 18 (G): ----- ----- ----- ----- ----- 0.301 RESID 19 (L): ----- -0.063 ----- ----- ----- -0.170 RESID 20 (L): ----- -0.195 ----- ----- ----- 0.863 RESID 21 (G): ----- ----- ----- ----- ----- -1.114 RESID 22 (K): ----- -0.263 ----- ----- ----- 0.700 RESID 23 (C): ----- -0.115 ----- ----- ----- -0.164 RESID 24 (I): ----- -0.026 ----- ----- ----- -0.103 RESID 25 (G): ----- ----- ----- ----- ----- 0.204 RESID 26 (E): ----- 0.359 ----- ----- ----- 0.112 RESID 27 (E): ----- -0.045 ----- ----- ----- -0.013 RESID 28 (C): ----- 0.201 ----- ----- ----- 0.010 RESID 29 (K): ----- -0.039 ----- ----- ----- 0.544 RESID 30 (C): ----- 0.369 ----- ----- ----- -0.172 RESID 31 (V): ----- 0.348 ----- ----- ----- 0.531 RESID 32 (P): ----- 0.118 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 34 Average Difference: -0.075 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 30 Average Difference: -0.104 +/- 0.436 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.671 -0.152 RESID 2 (S): H 8.633 8.633 8.969 -0.336 RESID 3 (A): HA 4.404 4.404 4.391 0.013 RESID 3 (A): H 8.380 8.380 8.111 0.269 RESID 4 (F): HA 4.673 4.673 4.072 0.601 RESID 4 (F): H 8.061 8.061 8.162 -0.101 RESID 5 (C): HA 4.419 4.419 4.431 -0.012 RESID 5 (C): H 8.165 8.165 8.272 -0.107 RESID 6 (N): HA 4.827 4.827 4.660 0.167 RESID 6 (N): H 8.697 8.697 8.065 0.632 RESID 7 (L): HA 3.985 3.985 4.001 -0.016 RESID 7 (L): H 8.841 8.841 8.804 0.037 RESID 8 (A): HA 4.143 4.143 4.062 0.081 RESID 8 (A): H 8.350 8.350 8.486 -0.136 RESID 9 (R): HA 4.086 4.086 4.039 0.047 RESID 9 (R): H 8.000 8.000 8.281 -0.281 RESID 10 (C): HA 4.652 4.652 4.404 0.248 RESID 10 (C): H 8.723 8.723 8.864 -0.141 RESID 11 (E): HA 3.837 3.837 3.950 -0.113 RESID 11 (E): H 9.141 9.141 8.420 0.721 RESID 12 (L): HA 4.138 4.138 3.972 0.166 RESID 12 (L): H 7.836 7.836 7.943 -0.107 RESID 13 (S): HA 4.297 4.297 4.116 0.181 RESID 13 (S): H 8.436 8.436 8.085 0.351 RESID 14 (C): HA 4.522 4.522 4.281 0.241 RESID 14 (C): H 8.286 8.286 8.716 -0.429 RESID 15 (R): HA 4.483 4.483 4.294 0.189 RESID 15 (R): H 8.371 8.371 8.164 0.207 RESID 16 (S): HA 4.401 4.401 4.291 0.110 RESID 16 (S): H 7.742 7.742 7.843 -0.101 RESID 17 (L): HA 4.577 4.577 4.618 -0.041 RESID 17 (L): H 7.414 7.414 7.662 -0.248 RESID 18 (G): H 8.171 8.171 7.490 0.681 RESID 19 (L): HA 4.674 4.674 5.315 -0.641 RESID 19 (L): H 7.458 7.458 7.647 -0.189 RESID 20 (L): HA 4.340 4.340 4.453 -0.113 RESID 20 (L): H 8.655 8.655 8.151 0.504 RESID 21 (G): H 8.043 8.043 8.655 -0.612 RESID 22 (K): HA 4.396 4.396 4.649 -0.253 RESID 22 (K): H 8.871 8.871 8.959 -0.088 RESID 23 (C): HA 5.312 5.312 5.259 0.053 RESID 23 (C): H 8.266 8.266 8.568 -0.302 RESID 24 (I): HA 4.281 4.281 4.373 -0.092 RESID 24 (I): H 9.056 9.056 8.890 0.166 RESID 25 (G): H 9.027 9.027 8.920 0.107 RESID 26 (E): HA 4.175 4.175 3.768 0.407 RESID 26 (E): H 8.852 8.852 8.609 0.243 RESID 27 (E): HA 4.541 4.541 4.669 -0.128 RESID 27 (E): H 7.744 7.744 7.677 0.067 RESID 28 (C): HA 5.060 5.060 5.297 -0.237 RESID 28 (C): H 8.695 8.695 8.684 0.011 RESID 29 (K): HA 4.687 4.687 4.816 -0.129 RESID 29 (K): H 9.518 9.518 9.034 0.484 RESID 30 (C): HA 5.711 5.711 5.544 0.167 RESID 30 (C): H 8.543 8.543 8.559 -0.016 RESID 31 (V): HA 4.954 4.954 4.807 0.147 RESID 31 (V): H 9.530 9.530 9.072 0.458 RESID 32 (P): HA 4.562 4.562 4.580 -0.018 N HA C CA CB H RESID 3 (A): ----- 0.013 ----- ----- ----- 0.269 RESID 4 (F): ----- 0.601 ----- ----- ----- -0.101 RESID 5 (C): ----- -0.012 ----- ----- ----- -0.107 RESID 6 (N): ----- 0.167 ----- ----- ----- 0.632 RESID 7 (L): ----- -0.016 ----- ----- ----- 0.037 RESID 8 (A): ----- 0.081 ----- ----- ----- -0.136 RESID 9 (R): ----- 0.047 ----- ----- ----- -0.281 RESID 10 (C): ----- 0.248 ----- ----- ----- -0.141 RESID 11 (E): ----- -0.113 ----- ----- ----- 0.721 RESID 12 (L): ----- 0.166 ----- ----- ----- -0.107 RESID 13 (S): ----- 0.181 ----- ----- ----- 0.351 RESID 14 (C): ----- 0.241 ----- ----- ----- -0.429 RESID 15 (R): ----- 0.189 ----- ----- ----- 0.207 RESID 16 (S): ----- 0.110 ----- ----- ----- -0.101 RESID 17 (L): ----- -0.041 ----- ----- ----- -0.248 RESID 18 (G): ----- ----- ----- ----- ----- 0.681 RESID 19 (L): ----- -0.641 ----- ----- ----- -0.189 RESID 20 (L): ----- -0.113 ----- ----- ----- 0.504 RESID 21 (G): ----- ----- ----- ----- ----- -0.612 RESID 22 (K): ----- -0.253 ----- ----- ----- -0.088 RESID 23 (C): ----- 0.053 ----- ----- ----- -0.302 RESID 24 (I): ----- -0.092 ----- ----- ----- 0.166 RESID 25 (G): ----- ----- ----- ----- ----- 0.107 RESID 26 (E): ----- 0.407 ----- ----- ----- 0.243 RESID 27 (E): ----- -0.128 ----- ----- ----- 0.067 RESID 28 (C): ----- -0.237 ----- ----- ----- 0.011 RESID 29 (K): ----- -0.129 ----- ----- ----- 0.484 RESID 30 (C): ----- 0.167 ----- ----- ----- -0.016 RESID 31 (V): ----- 0.147 ----- ----- ----- 0.458 RESID 32 (P): ----- -0.018 ----- ----- ----- ----- 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: 34 Average Difference: -0.027 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 30 Average Difference: -0.058 +/- 0.340 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.484 0.035 RESID 2 (S): H 8.633 8.633 9.350 -0.717 RESID 3 (A): HA 4.404 4.404 4.407 -0.003 RESID 3 (A): H 8.380 8.380 7.889 0.491 RESID 4 (F): HA 4.673 4.673 4.051 0.622 RESID 4 (F): H 8.061 8.061 8.769 -0.708 RESID 5 (C): HA 4.419 4.419 4.360 0.059 RESID 5 (C): H 8.165 8.165 8.281 -0.116 RESID 6 (N): HA 4.827 4.827 4.786 0.041 RESID 6 (N): H 8.697 8.697 8.311 0.386 RESID 7 (L): HA 3.985 3.985 4.099 -0.114 RESID 7 (L): H 8.841 8.841 8.995 -0.154 RESID 8 (A): HA 4.143 4.143 3.942 0.201 RESID 8 (A): H 8.350 8.350 7.881 0.469 RESID 9 (R): HA 4.086 4.086 4.052 0.034 RESID 9 (R): H 8.000 8.000 7.721 0.280 RESID 10 (C): HA 4.652 4.652 4.257 0.395 RESID 10 (C): H 8.723 8.723 8.546 0.177 RESID 11 (E): HA 3.837 3.837 4.037 -0.200 RESID 11 (E): H 9.141 9.141 8.316 0.825 RESID 12 (L): HA 4.138 4.138 4.124 0.014 RESID 12 (L): H 7.836 7.836 7.599 0.237 RESID 13 (S): HA 4.297 4.297 4.247 0.050 RESID 13 (S): H 8.436 8.436 8.235 0.201 RESID 14 (C): HA 4.522 4.522 4.315 0.207 RESID 14 (C): H 8.286 8.286 8.694 -0.408 RESID 15 (R): HA 4.483 4.483 4.170 0.313 RESID 15 (R): H 8.371 8.371 8.425 -0.054 RESID 16 (S): HA 4.401 4.401 4.301 0.100 RESID 16 (S): H 7.742 7.742 7.660 0.082 RESID 17 (L): HA 4.577 4.577 4.670 -0.093 RESID 17 (L): H 7.414 7.414 7.755 -0.341 RESID 18 (G): H 8.171 8.171 7.811 0.360 RESID 19 (L): HA 4.674 4.674 5.476 -0.802 RESID 19 (L): H 7.458 7.458 7.500 -0.042 RESID 20 (L): HA 4.340 4.340 5.077 -0.737 RESID 20 (L): H 8.655 8.655 7.907 0.748 RESID 21 (G): H 8.043 8.043 9.110 -1.067 RESID 22 (K): HA 4.396 4.396 4.613 -0.217 RESID 22 (K): H 8.871 8.871 8.795 0.076 RESID 23 (C): HA 5.312 5.312 5.384 -0.072 RESID 23 (C): H 8.266 8.266 8.514 -0.248 RESID 24 (I): HA 4.281 4.281 4.346 -0.065 RESID 24 (I): H 9.056 9.056 9.019 0.037 RESID 25 (G): H 9.027 9.027 8.887 0.140 RESID 26 (E): HA 4.175 4.175 4.565 -0.390 RESID 26 (E): H 8.852 8.852 8.218 0.634 RESID 27 (E): HA 4.541 4.541 4.633 -0.092 RESID 27 (E): H 7.744 7.744 8.067 -0.323 RESID 28 (C): HA 5.060 5.060 5.131 -0.071 RESID 28 (C): H 8.695 8.695 8.772 -0.077 RESID 29 (K): HA 4.687 4.687 4.780 -0.093 RESID 29 (K): H 9.518 9.518 9.032 0.486 RESID 30 (C): HA 5.711 5.711 5.408 0.303 RESID 30 (C): H 8.543 8.543 8.585 -0.042 RESID 31 (V): HA 4.954 4.954 4.770 0.184 RESID 31 (V): H 9.530 9.530 9.033 0.497 RESID 32 (P): HA 4.562 4.562 4.562 0.000 N HA C CA CB H RESID 3 (A): ----- -0.003 ----- ----- ----- 0.491 RESID 4 (F): ----- 0.622 ----- ----- ----- -0.708 RESID 5 (C): ----- 0.059 ----- ----- ----- -0.116 RESID 6 (N): ----- 0.041 ----- ----- ----- 0.386 RESID 7 (L): ----- -0.114 ----- ----- ----- -0.154 RESID 8 (A): ----- 0.201 ----- ----- ----- 0.469 RESID 9 (R): ----- 0.034 ----- ----- ----- 0.280 RESID 10 (C): ----- 0.395 ----- ----- ----- 0.177 RESID 11 (E): ----- -0.200 ----- ----- ----- 0.825 RESID 12 (L): ----- 0.014 ----- ----- ----- 0.237 RESID 13 (S): ----- 0.050 ----- ----- ----- 0.201 RESID 14 (C): ----- 0.207 ----- ----- ----- -0.408 RESID 15 (R): ----- 0.313 ----- ----- ----- -0.054 RESID 16 (S): ----- 0.100 ----- ----- ----- 0.082 RESID 17 (L): ----- -0.093 ----- ----- ----- -0.341 RESID 18 (G): ----- ----- ----- ----- ----- 0.360 RESID 19 (L): ----- -0.802 ----- ----- ----- -0.042 RESID 20 (L): ----- -0.737 ----- ----- ----- 0.748 RESID 21 (G): ----- ----- ----- ----- ----- -1.067 RESID 22 (K): ----- -0.217 ----- ----- ----- 0.076 RESID 23 (C): ----- -0.072 ----- ----- ----- -0.248 RESID 24 (I): ----- -0.065 ----- ----- ----- 0.037 RESID 25 (G): ----- ----- ----- ----- ----- 0.140 RESID 26 (E): ----- -0.390 ----- ----- ----- 0.634 RESID 27 (E): ----- -0.092 ----- ----- ----- -0.323 RESID 28 (C): ----- -0.071 ----- ----- ----- -0.077 RESID 29 (K): ----- -0.093 ----- ----- ----- 0.486 RESID 30 (C): ----- 0.303 ----- ----- ----- -0.042 RESID 31 (V): ----- 0.184 ----- ----- ----- 0.497 RESID 32 (P): ----- 0.000 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 34 Average Difference: 0.008 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 30 Average Difference: -0.061 +/- 0.441 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.467 0.052 RESID 2 (S): H 8.633 8.633 8.368 0.265 RESID 3 (A): HA 4.404 4.404 4.370 0.034 RESID 3 (A): H 8.380 8.380 7.242 1.138 RESID 4 (F): HA 4.673 4.673 4.806 -0.133 RESID 4 (F): H 8.061 8.061 8.354 -0.293 RESID 5 (C): HA 4.419 4.419 4.557 -0.138 RESID 5 (C): H 8.165 8.165 8.252 -0.087 RESID 6 (N): HA 4.827 4.827 4.845 -0.018 RESID 6 (N): H 8.697 8.697 8.326 0.371 RESID 7 (L): HA 3.985 3.985 4.083 -0.098 RESID 7 (L): H 8.841 8.841 8.960 -0.119 RESID 8 (A): HA 4.143 4.143 4.075 0.068 RESID 8 (A): H 8.350 8.350 7.672 0.678 RESID 9 (R): HA 4.086 4.086 4.044 0.042 RESID 9 (R): H 8.000 8.000 8.418 -0.418 RESID 10 (C): HA 4.652 4.652 4.361 0.291 RESID 10 (C): H 8.723 8.723 8.750 -0.027 RESID 11 (E): HA 3.837 3.837 4.001 -0.164 RESID 11 (E): H 9.141 9.141 8.300 0.841 RESID 12 (L): HA 4.138 4.138 3.992 0.146 RESID 12 (L): H 7.836 7.836 8.517 -0.681 RESID 13 (S): HA 4.297 4.297 4.192 0.105 RESID 13 (S): H 8.436 8.436 8.009 0.427 RESID 14 (C): HA 4.522 4.522 4.297 0.225 RESID 14 (C): H 8.286 8.286 8.686 -0.400 RESID 15 (R): HA 4.483 4.483 4.234 0.249 RESID 15 (R): H 8.371 8.371 8.599 -0.228 RESID 16 (S): HA 4.401 4.401 4.325 0.076 RESID 16 (S): H 7.742 7.742 7.774 -0.032 RESID 17 (L): HA 4.577 4.577 4.747 -0.170 RESID 17 (L): H 7.414 7.414 7.840 -0.426 RESID 18 (G): H 8.171 8.171 7.719 0.452 RESID 19 (L): HA 4.674 4.674 5.346 -0.672 RESID 19 (L): H 7.458 7.458 7.530 -0.072 RESID 20 (L): HA 4.340 4.340 4.543 -0.203 RESID 20 (L): H 8.655 8.655 7.673 0.982 RESID 21 (G): H 8.043 8.043 8.163 -0.120 RESID 22 (K): HA 4.396 4.396 4.495 -0.100 RESID 22 (K): H 8.871 8.871 8.869 0.002 RESID 23 (C): HA 5.312 5.312 4.931 0.381 RESID 23 (C): H 8.266 8.266 8.624 -0.358 RESID 24 (I): HA 4.281 4.281 4.289 -0.008 RESID 24 (I): H 9.056 9.056 8.944 0.112 RESID 25 (G): H 9.027 9.027 9.117 -0.090 RESID 26 (E): HA 4.175 4.175 4.472 -0.297 RESID 26 (E): H 8.852 8.852 8.238 0.614 RESID 27 (E): HA 4.541 4.541 4.622 -0.081 RESID 27 (E): H 7.744 7.744 7.947 -0.203 RESID 28 (C): HA 5.060 5.060 4.595 0.465 RESID 28 (C): H 8.695 8.695 8.741 -0.046 RESID 29 (K): HA 4.687 4.687 4.814 -0.127 RESID 29 (K): H 9.518 9.518 8.590 0.928 RESID 30 (C): HA 5.711 5.711 5.538 0.173 RESID 30 (C): H 8.543 8.543 8.536 0.007 RESID 31 (V): HA 4.954 4.954 4.799 0.155 RESID 31 (V): H 9.530 9.530 9.156 0.374 RESID 32 (P): HA 4.562 4.562 4.582 -0.020 N HA C CA CB H RESID 3 (A): ----- 0.034 ----- ----- ----- 1.138 RESID 4 (F): ----- -0.133 ----- ----- ----- -0.293 RESID 5 (C): ----- -0.138 ----- ----- ----- -0.087 RESID 6 (N): ----- -0.018 ----- ----- ----- 0.371 RESID 7 (L): ----- -0.098 ----- ----- ----- -0.119 RESID 8 (A): ----- 0.068 ----- ----- ----- 0.678 RESID 9 (R): ----- 0.042 ----- ----- ----- -0.418 RESID 10 (C): ----- 0.291 ----- ----- ----- -0.027 RESID 11 (E): ----- -0.164 ----- ----- ----- 0.841 RESID 12 (L): ----- 0.146 ----- ----- ----- -0.681 RESID 13 (S): ----- 0.105 ----- ----- ----- 0.427 RESID 14 (C): ----- 0.225 ----- ----- ----- -0.400 RESID 15 (R): ----- 0.249 ----- ----- ----- -0.228 RESID 16 (S): ----- 0.076 ----- ----- ----- -0.032 RESID 17 (L): ----- -0.170 ----- ----- ----- -0.426 RESID 18 (G): ----- ----- ----- ----- ----- 0.452 RESID 19 (L): ----- -0.672 ----- ----- ----- -0.072 RESID 20 (L): ----- -0.203 ----- ----- ----- 0.982 RESID 21 (G): ----- ----- ----- ----- ----- -0.120 RESID 22 (K): ----- -0.100 ----- ----- ----- 0.002 RESID 23 (C): ----- 0.381 ----- ----- ----- -0.358 RESID 24 (I): ----- -0.008 ----- ----- ----- 0.112 RESID 25 (G): ----- ----- ----- ----- ----- -0.090 RESID 26 (E): ----- -0.297 ----- ----- ----- 0.614 RESID 27 (E): ----- -0.081 ----- ----- ----- -0.203 RESID 28 (C): ----- 0.465 ----- ----- ----- -0.046 RESID 29 (K): ----- -0.127 ----- ----- ----- 0.928 RESID 30 (C): ----- 0.173 ----- ----- ----- 0.007 RESID 31 (V): ----- 0.155 ----- ----- ----- 0.374 RESID 32 (P): ----- -0.020 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 34 Average Difference: -0.024 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 30 Average Difference: -0.120 +/- 0.467 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.579 -0.060 RESID 2 (S): H 8.633 8.633 8.246 0.387 RESID 3 (A): HA 4.404 4.404 4.740 -0.336 RESID 3 (A): H 8.380 8.380 8.379 0.001 RESID 4 (F): HA 4.673 4.673 4.178 0.495 RESID 4 (F): H 8.061 8.061 7.910 0.151 RESID 5 (C): HA 4.419 4.419 4.338 0.081 RESID 5 (C): H 8.165 8.165 8.094 0.071 RESID 6 (N): HA 4.827 4.827 4.804 0.023 RESID 6 (N): H 8.697 8.697 8.538 0.159 RESID 7 (L): HA 3.985 3.985 4.138 -0.153 RESID 7 (L): H 8.841 8.841 9.004 -0.163 RESID 8 (A): HA 4.143 4.143 4.033 0.110 RESID 8 (A): H 8.350 8.350 8.248 0.102 RESID 9 (R): HA 4.086 4.086 4.055 0.031 RESID 9 (R): H 8.000 8.000 7.978 0.022 RESID 10 (C): HA 4.652 4.652 4.315 0.337 RESID 10 (C): H 8.723 8.723 8.630 0.093 RESID 11 (E): HA 3.837 3.837 4.052 -0.215 RESID 11 (E): H 9.141 9.141 8.406 0.735 RESID 12 (L): HA 4.138 4.138 3.987 0.151 RESID 12 (L): H 7.836 7.836 8.380 -0.544 RESID 13 (S): HA 4.297 4.297 4.187 0.110 RESID 13 (S): H 8.436 8.436 8.287 0.149 RESID 14 (C): HA 4.522 4.522 4.376 0.146 RESID 14 (C): H 8.286 8.286 8.227 0.059 RESID 15 (R): HA 4.483 4.483 4.279 0.204 RESID 15 (R): H 8.371 8.371 8.429 -0.058 RESID 16 (S): HA 4.401 4.401 4.282 0.119 RESID 16 (S): H 7.742 7.742 7.912 -0.170 RESID 17 (L): HA 4.577 4.577 4.672 -0.095 RESID 17 (L): H 7.414 7.414 7.626 -0.212 RESID 18 (G): H 8.171 8.171 8.006 0.165 RESID 19 (L): HA 4.674 4.674 5.252 -0.578 RESID 19 (L): H 7.458 7.458 7.493 -0.035 RESID 20 (L): HA 4.340 4.340 4.987 -0.647 RESID 20 (L): H 8.655 8.655 8.022 0.633 RESID 21 (G): H 8.043 8.043 9.248 -1.205 RESID 22 (K): HA 4.396 4.396 4.678 -0.282 RESID 22 (K): H 8.871 8.871 9.009 -0.138 RESID 23 (C): HA 5.312 5.312 5.237 0.075 RESID 23 (C): H 8.266 8.266 8.574 -0.308 RESID 24 (I): HA 4.281 4.281 4.262 0.019 RESID 24 (I): H 9.056 9.056 9.090 -0.034 RESID 25 (G): H 9.027 9.027 9.088 -0.061 RESID 26 (E): HA 4.175 4.175 4.516 -0.341 RESID 26 (E): H 8.852 8.852 8.190 0.662 RESID 27 (E): HA 4.541 4.541 4.546 -0.005 RESID 27 (E): H 7.744 7.744 7.960 -0.216 RESID 28 (C): HA 5.060 5.060 5.233 -0.173 RESID 28 (C): H 8.695 8.695 8.639 0.056 RESID 29 (K): HA 4.687 4.687 4.720 -0.033 RESID 29 (K): H 9.518 9.518 8.958 0.560 RESID 30 (C): HA 5.711 5.711 5.489 0.222 RESID 30 (C): H 8.543 8.543 8.420 0.123 RESID 31 (V): HA 4.954 4.954 4.667 0.287 RESID 31 (V): H 9.530 9.530 9.109 0.421 RESID 32 (P): HA 4.562 4.562 4.555 0.007 N HA C CA CB H RESID 3 (A): ----- -0.336 ----- ----- ----- 0.001 RESID 4 (F): ----- 0.495 ----- ----- ----- 0.151 RESID 5 (C): ----- 0.081 ----- ----- ----- 0.071 RESID 6 (N): ----- 0.023 ----- ----- ----- 0.159 RESID 7 (L): ----- -0.153 ----- ----- ----- -0.163 RESID 8 (A): ----- 0.110 ----- ----- ----- 0.102 RESID 9 (R): ----- 0.031 ----- ----- ----- 0.022 RESID 10 (C): ----- 0.337 ----- ----- ----- 0.093 RESID 11 (E): ----- -0.215 ----- ----- ----- 0.735 RESID 12 (L): ----- 0.151 ----- ----- ----- -0.544 RESID 13 (S): ----- 0.110 ----- ----- ----- 0.149 RESID 14 (C): ----- 0.146 ----- ----- ----- 0.059 RESID 15 (R): ----- 0.204 ----- ----- ----- -0.058 RESID 16 (S): ----- 0.119 ----- ----- ----- -0.170 RESID 17 (L): ----- -0.095 ----- ----- ----- -0.212 RESID 18 (G): ----- ----- ----- ----- ----- 0.165 RESID 19 (L): ----- -0.578 ----- ----- ----- -0.035 RESID 20 (L): ----- -0.647 ----- ----- ----- 0.633 RESID 21 (G): ----- ----- ----- ----- ----- -1.205 RESID 22 (K): ----- -0.282 ----- ----- ----- -0.138 RESID 23 (C): ----- 0.075 ----- ----- ----- -0.308 RESID 24 (I): ----- 0.019 ----- ----- ----- -0.034 RESID 25 (G): ----- ----- ----- ----- ----- -0.061 RESID 26 (E): ----- -0.341 ----- ----- ----- 0.662 RESID 27 (E): ----- -0.005 ----- ----- ----- -0.216 RESID 28 (C): ----- -0.173 ----- ----- ----- 0.056 RESID 29 (K): ----- -0.033 ----- ----- ----- 0.560 RESID 30 (C): ----- 0.222 ----- ----- ----- 0.123 RESID 31 (V): ----- 0.287 ----- ----- ----- 0.421 RESID 32 (P): ----- 0.007 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 34 Average Difference: 0.010 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 30 Average Difference: -0.047 +/- 0.377 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.399 0.120 RESID 2 (S): H 8.633 8.633 8.961 -0.328 RESID 3 (A): HA 4.404 4.404 4.754 -0.350 RESID 3 (A): H 8.380 8.380 7.788 0.592 RESID 4 (F): HA 4.673 4.673 5.058 -0.385 RESID 4 (F): H 8.061 8.061 8.161 -0.100 RESID 5 (C): HA 4.419 4.419 4.406 0.013 RESID 5 (C): H 8.165 8.165 8.599 -0.434 RESID 6 (N): HA 4.827 4.827 4.861 -0.034 RESID 6 (N): H 8.697 8.697 8.365 0.332 RESID 7 (L): HA 3.985 3.985 4.244 -0.259 RESID 7 (L): H 8.841 8.841 8.958 -0.117 RESID 8 (A): HA 4.143 4.143 4.068 0.075 RESID 8 (A): H 8.350 8.350 8.401 -0.051 RESID 9 (R): HA 4.086 4.086 4.110 -0.024 RESID 9 (R): H 8.000 8.000 8.450 -0.450 RESID 10 (C): HA 4.652 4.652 4.337 0.315 RESID 10 (C): H 8.723 8.723 8.585 0.138 RESID 11 (E): HA 3.837 3.837 3.986 -0.149 RESID 11 (E): H 9.141 9.141 8.455 0.686 RESID 12 (L): HA 4.138 4.138 3.966 0.172 RESID 12 (L): H 7.836 7.836 7.908 -0.072 RESID 13 (S): HA 4.297 4.297 4.218 0.079 RESID 13 (S): H 8.436 8.436 8.006 0.430 RESID 14 (C): HA 4.522 4.522 4.306 0.216 RESID 14 (C): H 8.286 8.286 8.339 -0.053 RESID 15 (R): HA 4.483 4.483 4.325 0.158 RESID 15 (R): H 8.371 8.371 8.729 -0.358 RESID 16 (S): HA 4.401 4.401 4.281 0.120 RESID 16 (S): H 7.742 7.742 8.141 -0.399 RESID 17 (L): HA 4.577 4.577 4.673 -0.096 RESID 17 (L): H 7.414 7.414 7.619 -0.205 RESID 18 (G): H 8.171 8.171 7.810 0.361 RESID 19 (L): HA 4.674 4.674 4.220 0.454 RESID 19 (L): H 7.458 7.458 7.402 0.056 RESID 20 (L): HA 4.340 4.340 4.716 -0.376 RESID 20 (L): H 8.655 8.655 7.996 0.659 RESID 21 (G): H 8.043 8.043 8.590 -0.547 RESID 22 (K): HA 4.396 4.396 4.680 -0.284 RESID 22 (K): H 8.871 8.871 8.775 0.096 RESID 23 (C): HA 5.312 5.312 5.307 0.005 RESID 23 (C): H 8.266 8.266 8.625 -0.359 RESID 24 (I): HA 4.281 4.281 4.241 0.040 RESID 24 (I): H 9.056 9.056 9.220 -0.164 RESID 25 (G): H 9.027 9.027 8.710 0.317 RESID 26 (E): HA 4.175 4.175 3.819 0.356 RESID 26 (E): H 8.852 8.852 8.555 0.297 RESID 27 (E): HA 4.541 4.541 4.528 0.013 RESID 27 (E): H 7.744 7.744 7.777 -0.033 RESID 28 (C): HA 5.060 5.060 5.097 -0.037 RESID 28 (C): H 8.695 8.695 8.689 0.006 RESID 29 (K): HA 4.687 4.687 4.734 -0.047 RESID 29 (K): H 9.518 9.518 8.958 0.560 RESID 30 (C): HA 5.711 5.711 5.571 0.140 RESID 30 (C): H 8.543 8.543 8.498 0.045 RESID 31 (V): HA 4.954 4.954 4.776 0.178 RESID 31 (V): H 9.530 9.530 9.107 0.423 RESID 32 (P): HA 4.562 4.562 4.364 0.198 N HA C CA CB H RESID 3 (A): ----- -0.350 ----- ----- ----- 0.592 RESID 4 (F): ----- -0.385 ----- ----- ----- -0.100 RESID 5 (C): ----- 0.013 ----- ----- ----- -0.434 RESID 6 (N): ----- -0.034 ----- ----- ----- 0.332 RESID 7 (L): ----- -0.259 ----- ----- ----- -0.117 RESID 8 (A): ----- 0.075 ----- ----- ----- -0.051 RESID 9 (R): ----- -0.024 ----- ----- ----- -0.450 RESID 10 (C): ----- 0.315 ----- ----- ----- 0.138 RESID 11 (E): ----- -0.149 ----- ----- ----- 0.686 RESID 12 (L): ----- 0.172 ----- ----- ----- -0.072 RESID 13 (S): ----- 0.079 ----- ----- ----- 0.430 RESID 14 (C): ----- 0.216 ----- ----- ----- -0.053 RESID 15 (R): ----- 0.158 ----- ----- ----- -0.358 RESID 16 (S): ----- 0.120 ----- ----- ----- -0.399 RESID 17 (L): ----- -0.096 ----- ----- ----- -0.205 RESID 18 (G): ----- ----- ----- ----- ----- 0.361 RESID 19 (L): ----- 0.454 ----- ----- ----- 0.056 RESID 20 (L): ----- -0.376 ----- ----- ----- 0.659 RESID 21 (G): ----- ----- ----- ----- ----- -0.547 RESID 22 (K): ----- -0.284 ----- ----- ----- 0.096 RESID 23 (C): ----- 0.005 ----- ----- ----- -0.359 RESID 24 (I): ----- 0.040 ----- ----- ----- -0.164 RESID 25 (G): ----- ----- ----- ----- ----- 0.317 RESID 26 (E): ----- 0.356 ----- ----- ----- 0.297 RESID 27 (E): ----- 0.013 ----- ----- ----- -0.033 RESID 28 (C): ----- -0.037 ----- ----- ----- 0.006 RESID 29 (K): ----- -0.047 ----- ----- ----- 0.560 RESID 30 (C): ----- 0.140 ----- ----- ----- 0.045 RESID 31 (V): ----- 0.178 ----- ----- ----- 0.423 RESID 32 (P): ----- 0.198 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 34 Average Difference: -0.028 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 30 Average Difference: -0.044 +/- 0.355 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.465 0.054 RESID 2 (S): H 8.633 8.633 8.320 0.313 RESID 3 (A): HA 4.404 4.404 4.010 0.394 RESID 3 (A): H 8.380 8.380 8.190 0.190 RESID 4 (F): HA 4.673 4.673 4.667 0.006 RESID 4 (F): H 8.061 8.061 7.628 0.433 RESID 5 (C): HA 4.419 4.419 4.756 -0.337 RESID 5 (C): H 8.165 8.165 8.119 0.046 RESID 6 (N): HA 4.827 4.827 4.908 -0.081 RESID 6 (N): H 8.697 8.697 8.456 0.241 RESID 7 (L): HA 3.985 3.985 4.161 -0.176 RESID 7 (L): H 8.841 8.841 8.982 -0.141 RESID 8 (A): HA 4.143 4.143 4.109 0.034 RESID 8 (A): H 8.350 8.350 7.719 0.631 RESID 9 (R): HA 4.086 4.086 4.083 0.003 RESID 9 (R): H 8.000 8.000 8.399 -0.399 RESID 10 (C): HA 4.652 4.652 4.388 0.264 RESID 10 (C): H 8.723 8.723 8.481 0.242 RESID 11 (E): HA 3.837 3.837 4.037 -0.200 RESID 11 (E): H 9.141 9.141 8.442 0.699 RESID 12 (L): HA 4.138 4.138 4.055 0.083 RESID 12 (L): H 7.836 7.836 7.931 -0.095 RESID 13 (S): HA 4.297 4.297 4.151 0.146 RESID 13 (S): H 8.436 8.436 7.897 0.539 RESID 14 (C): HA 4.522 4.522 4.250 0.272 RESID 14 (C): H 8.286 8.286 8.691 -0.405 RESID 15 (R): HA 4.483 4.483 4.213 0.270 RESID 15 (R): H 8.371 8.371 8.608 -0.237 RESID 16 (S): HA 4.401 4.401 4.312 0.089 RESID 16 (S): H 7.742 7.742 8.074 -0.332 RESID 17 (L): HA 4.577 4.577 4.697 -0.120 RESID 17 (L): H 7.414 7.414 7.673 -0.259 RESID 18 (G): H 8.171 8.171 7.867 0.304 RESID 19 (L): HA 4.674 4.674 4.398 0.276 RESID 19 (L): H 7.458 7.458 7.643 -0.185 RESID 20 (L): HA 4.340 4.340 4.746 -0.406 RESID 20 (L): H 8.655 8.655 8.120 0.535 RESID 21 (G): H 8.043 8.043 8.371 -0.328 RESID 22 (K): HA 4.396 4.396 4.732 -0.336 RESID 22 (K): H 8.871 8.871 8.924 -0.053 RESID 23 (C): HA 5.312 5.312 5.116 0.196 RESID 23 (C): H 8.266 8.266 8.590 -0.324 RESID 24 (I): HA 4.281 4.281 4.340 -0.059 RESID 24 (I): H 9.056 9.056 9.183 -0.127 RESID 25 (G): H 9.027 9.027 9.021 0.006 RESID 26 (E): HA 4.175 4.175 3.811 0.364 RESID 26 (E): H 8.852 8.852 8.730 0.122 RESID 27 (E): HA 4.541 4.541 4.755 -0.214 RESID 27 (E): H 7.744 7.744 7.625 0.119 RESID 28 (C): HA 5.060 5.060 4.998 0.062 RESID 28 (C): H 8.695 8.695 8.881 -0.186 RESID 29 (K): HA 4.687 4.687 4.688 -0.001 RESID 29 (K): H 9.518 9.518 9.010 0.508 RESID 30 (C): HA 5.711 5.711 5.483 0.228 RESID 30 (C): H 8.543 8.543 8.507 0.036 RESID 31 (V): HA 4.954 4.954 4.714 0.240 RESID 31 (V): H 9.530 9.530 8.988 0.542 RESID 32 (P): HA 4.562 4.562 4.364 0.198 N HA C CA CB H RESID 3 (A): ----- 0.394 ----- ----- ----- 0.190 RESID 4 (F): ----- 0.006 ----- ----- ----- 0.433 RESID 5 (C): ----- -0.337 ----- ----- ----- 0.046 RESID 6 (N): ----- -0.081 ----- ----- ----- 0.241 RESID 7 (L): ----- -0.176 ----- ----- ----- -0.141 RESID 8 (A): ----- 0.034 ----- ----- ----- 0.631 RESID 9 (R): ----- 0.003 ----- ----- ----- -0.399 RESID 10 (C): ----- 0.264 ----- ----- ----- 0.242 RESID 11 (E): ----- -0.200 ----- ----- ----- 0.699 RESID 12 (L): ----- 0.083 ----- ----- ----- -0.095 RESID 13 (S): ----- 0.146 ----- ----- ----- 0.539 RESID 14 (C): ----- 0.272 ----- ----- ----- -0.405 RESID 15 (R): ----- 0.270 ----- ----- ----- -0.237 RESID 16 (S): ----- 0.089 ----- ----- ----- -0.332 RESID 17 (L): ----- -0.120 ----- ----- ----- -0.259 RESID 18 (G): ----- ----- ----- ----- ----- 0.304 RESID 19 (L): ----- 0.276 ----- ----- ----- -0.185 RESID 20 (L): ----- -0.406 ----- ----- ----- 0.535 RESID 21 (G): ----- ----- ----- ----- ----- -0.328 RESID 22 (K): ----- -0.336 ----- ----- ----- -0.053 RESID 23 (C): ----- 0.196 ----- ----- ----- -0.324 RESID 24 (I): ----- -0.059 ----- ----- ----- -0.127 RESID 25 (G): ----- ----- ----- ----- ----- 0.006 RESID 26 (E): ----- 0.364 ----- ----- ----- 0.122 RESID 27 (E): ----- -0.214 ----- ----- ----- 0.119 RESID 28 (C): ----- 0.062 ----- ----- ----- -0.186 RESID 29 (K): ----- -0.001 ----- ----- ----- 0.508 RESID 30 (C): ----- 0.228 ----- ----- ----- 0.036 RESID 31 (V): ----- 0.240 ----- ----- ----- 0.542 RESID 32 (P): ----- 0.198 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 34 Average Difference: -0.041 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 30 Average Difference: -0.081 +/- 0.336 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.542 -0.023 RESID 2 (S): H 8.633 8.633 9.231 -0.598 RESID 3 (A): HA 4.404 4.404 4.016 0.388 RESID 3 (A): H 8.380 8.380 8.392 -0.012 RESID 4 (F): HA 4.673 4.673 4.109 0.564 RESID 4 (F): H 8.061 8.061 8.556 -0.495 RESID 5 (C): HA 4.419 4.419 4.198 0.221 RESID 5 (C): H 8.165 8.165 7.993 0.172 RESID 6 (N): HA 4.827 4.827 4.578 0.249 RESID 6 (N): H 8.697 8.697 8.253 0.444 RESID 7 (L): HA 3.985 3.985 4.034 -0.049 RESID 7 (L): H 8.841 8.841 8.678 0.163 RESID 8 (A): HA 4.143 4.143 3.995 0.148 RESID 8 (A): H 8.350 8.350 8.392 -0.042 RESID 9 (R): HA 4.086 4.086 4.194 -0.108 RESID 9 (R): H 8.000 8.000 7.902 0.098 RESID 10 (C): HA 4.652 4.652 4.311 0.341 RESID 10 (C): H 8.723 8.723 8.190 0.533 RESID 11 (E): HA 3.837 3.837 4.019 -0.182 RESID 11 (E): H 9.141 9.141 8.532 0.609 RESID 12 (L): HA 4.138 4.138 4.018 0.120 RESID 12 (L): H 7.836 7.836 8.008 -0.172 RESID 13 (S): HA 4.297 4.297 4.166 0.131 RESID 13 (S): H 8.436 8.436 8.039 0.397 RESID 14 (C): HA 4.522 4.522 4.435 0.087 RESID 14 (C): H 8.286 8.286 8.300 -0.014 RESID 15 (R): HA 4.483 4.483 4.281 0.202 RESID 15 (R): H 8.371 8.371 8.432 -0.061 RESID 16 (S): HA 4.401 4.401 4.255 0.146 RESID 16 (S): H 7.742 7.742 7.964 -0.222 RESID 17 (L): HA 4.577 4.577 4.551 0.026 RESID 17 (L): H 7.414 7.414 7.675 -0.261 RESID 18 (G): H 8.171 8.171 7.718 0.453 RESID 19 (L): HA 4.674 4.674 5.315 -0.641 RESID 19 (L): H 7.458 7.458 7.532 -0.074 RESID 20 (L): HA 4.340 4.340 4.412 -0.072 RESID 20 (L): H 8.655 8.655 8.254 0.401 RESID 21 (G): H 8.043 8.043 9.003 -0.960 RESID 22 (K): HA 4.396 4.396 4.595 -0.199 RESID 22 (K): H 8.871 8.871 8.902 -0.031 RESID 23 (C): HA 5.312 5.312 4.957 0.355 RESID 23 (C): H 8.266 8.266 8.680 -0.414 RESID 24 (I): HA 4.281 4.281 4.303 -0.022 RESID 24 (I): H 9.056 9.056 8.871 0.185 RESID 25 (G): H 9.027 9.027 8.904 0.123 RESID 26 (E): HA 4.175 4.175 4.820 -0.645 RESID 26 (E): H 8.852 8.852 8.225 0.627 RESID 27 (E): HA 4.541 4.541 4.724 -0.183 RESID 27 (E): H 7.744 7.744 8.140 -0.396 RESID 28 (C): HA 5.060 5.060 5.130 -0.070 RESID 28 (C): H 8.695 8.695 8.718 -0.023 RESID 29 (K): HA 4.687 4.687 4.796 -0.109 RESID 29 (K): H 9.518 9.518 9.010 0.508 RESID 30 (C): HA 5.711 5.711 5.459 0.252 RESID 30 (C): H 8.543 8.543 8.523 0.020 RESID 31 (V): HA 4.954 4.954 4.804 0.150 RESID 31 (V): H 9.530 9.530 9.135 0.395 RESID 32 (P): HA 4.562 4.562 4.534 0.028 N HA C CA CB H RESID 3 (A): ----- 0.388 ----- ----- ----- -0.012 RESID 4 (F): ----- 0.564 ----- ----- ----- -0.495 RESID 5 (C): ----- 0.221 ----- ----- ----- 0.172 RESID 6 (N): ----- 0.249 ----- ----- ----- 0.444 RESID 7 (L): ----- -0.049 ----- ----- ----- 0.163 RESID 8 (A): ----- 0.148 ----- ----- ----- -0.042 RESID 9 (R): ----- -0.108 ----- ----- ----- 0.098 RESID 10 (C): ----- 0.341 ----- ----- ----- 0.533 RESID 11 (E): ----- -0.182 ----- ----- ----- 0.609 RESID 12 (L): ----- 0.120 ----- ----- ----- -0.172 RESID 13 (S): ----- 0.131 ----- ----- ----- 0.397 RESID 14 (C): ----- 0.087 ----- ----- ----- -0.014 RESID 15 (R): ----- 0.202 ----- ----- ----- -0.061 RESID 16 (S): ----- 0.146 ----- ----- ----- -0.222 RESID 17 (L): ----- 0.026 ----- ----- ----- -0.261 RESID 18 (G): ----- ----- ----- ----- ----- 0.453 RESID 19 (L): ----- -0.641 ----- ----- ----- -0.074 RESID 20 (L): ----- -0.072 ----- ----- ----- 0.401 RESID 21 (G): ----- ----- ----- ----- ----- -0.960 RESID 22 (K): ----- -0.199 ----- ----- ----- -0.031 RESID 23 (C): ----- 0.355 ----- ----- ----- -0.414 RESID 24 (I): ----- -0.022 ----- ----- ----- 0.185 RESID 25 (G): ----- ----- ----- ----- ----- 0.123 RESID 26 (E): ----- -0.645 ----- ----- ----- 0.627 RESID 27 (E): ----- -0.183 ----- ----- ----- -0.396 RESID 28 (C): ----- -0.070 ----- ----- ----- -0.023 RESID 29 (K): ----- -0.109 ----- ----- ----- 0.508 RESID 30 (C): ----- 0.252 ----- ----- ----- 0.020 RESID 31 (V): ----- 0.150 ----- ----- ----- 0.395 RESID 32 (P): ----- 0.028 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 34 Average Difference: -0.047 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 30 Average Difference: -0.045 +/- 0.383 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.367 0.152 RESID 2 (S): H 8.633 8.633 8.810 -0.177 RESID 3 (A): HA 4.404 4.404 4.474 -0.070 RESID 3 (A): H 8.380 8.380 7.354 1.026 RESID 4 (F): HA 4.673 4.673 4.769 -0.096 RESID 4 (F): H 8.061 8.061 8.382 -0.321 RESID 5 (C): HA 4.419 4.419 4.670 -0.251 RESID 5 (C): H 8.165 8.165 8.239 -0.074 RESID 6 (N): HA 4.827 4.827 4.754 0.073 RESID 6 (N): H 8.697 8.697 8.358 0.339 RESID 7 (L): HA 3.985 3.985 4.037 -0.052 RESID 7 (L): H 8.841 8.841 8.740 0.101 RESID 8 (A): HA 4.143 4.143 4.081 0.062 RESID 8 (A): H 8.350 8.350 8.355 -0.005 RESID 9 (R): HA 4.086 4.086 4.088 -0.002 RESID 9 (R): H 8.000 8.000 8.500 -0.500 RESID 10 (C): HA 4.652 4.652 4.309 0.344 RESID 10 (C): H 8.723 8.723 8.239 0.484 RESID 11 (E): HA 3.837 3.837 3.959 -0.122 RESID 11 (E): H 9.141 9.141 8.587 0.554 RESID 12 (L): HA 4.138 4.138 4.054 0.084 RESID 12 (L): H 7.836 7.836 7.814 0.022 RESID 13 (S): HA 4.297 4.297 4.224 0.073 RESID 13 (S): H 8.436 8.436 8.090 0.346 RESID 14 (C): HA 4.522 4.522 4.347 0.175 RESID 14 (C): H 8.286 8.286 8.486 -0.200 RESID 15 (R): HA 4.483 4.483 4.161 0.322 RESID 15 (R): H 8.371 8.371 8.554 -0.183 RESID 16 (S): HA 4.401 4.401 4.388 0.013 RESID 16 (S): H 7.742 7.742 7.897 -0.155 RESID 17 (L): HA 4.577 4.577 4.766 -0.189 RESID 17 (L): H 7.414 7.414 7.530 -0.116 RESID 18 (G): H 8.171 8.171 7.791 0.380 RESID 19 (L): HA 4.674 4.674 5.507 -0.833 RESID 19 (L): H 7.458 7.458 7.695 -0.237 RESID 20 (L): HA 4.340 4.340 4.538 -0.198 RESID 20 (L): H 8.655 8.655 8.158 0.497 RESID 21 (G): H 8.043 8.043 9.251 -1.208 RESID 22 (K): HA 4.396 4.396 4.558 -0.162 RESID 22 (K): H 8.871 8.871 8.216 0.655 RESID 23 (C): HA 5.312 5.312 5.165 0.147 RESID 23 (C): H 8.266 8.266 8.479 -0.213 RESID 24 (I): HA 4.281 4.281 4.332 -0.051 RESID 24 (I): H 9.056 9.056 8.805 0.251 RESID 25 (G): H 9.027 9.027 8.960 0.067 RESID 26 (E): HA 4.175 4.175 3.664 0.511 RESID 26 (E): H 8.852 8.852 8.639 0.213 RESID 27 (E): HA 4.541 4.541 4.579 -0.038 RESID 27 (E): H 7.744 7.744 7.630 0.114 RESID 28 (C): HA 5.060 5.060 5.013 0.047 RESID 28 (C): H 8.695 8.695 8.688 0.007 RESID 29 (K): HA 4.687 4.687 4.666 0.021 RESID 29 (K): H 9.518 9.518 8.765 0.753 RESID 30 (C): HA 5.711 5.711 5.343 0.368 RESID 30 (C): H 8.543 8.543 8.502 0.041 RESID 31 (V): HA 4.954 4.954 4.734 0.220 RESID 31 (V): H 9.530 9.530 8.979 0.551 RESID 32 (P): HA 4.562 4.562 4.506 0.056 N HA C CA CB H RESID 3 (A): ----- -0.070 ----- ----- ----- 1.026 RESID 4 (F): ----- -0.096 ----- ----- ----- -0.321 RESID 5 (C): ----- -0.251 ----- ----- ----- -0.074 RESID 6 (N): ----- 0.073 ----- ----- ----- 0.339 RESID 7 (L): ----- -0.052 ----- ----- ----- 0.101 RESID 8 (A): ----- 0.062 ----- ----- ----- -0.005 RESID 9 (R): ----- -0.002 ----- ----- ----- -0.500 RESID 10 (C): ----- 0.344 ----- ----- ----- 0.484 RESID 11 (E): ----- -0.122 ----- ----- ----- 0.554 RESID 12 (L): ----- 0.084 ----- ----- ----- 0.022 RESID 13 (S): ----- 0.073 ----- ----- ----- 0.346 RESID 14 (C): ----- 0.175 ----- ----- ----- -0.200 RESID 15 (R): ----- 0.322 ----- ----- ----- -0.183 RESID 16 (S): ----- 0.013 ----- ----- ----- -0.155 RESID 17 (L): ----- -0.189 ----- ----- ----- -0.116 RESID 18 (G): ----- ----- ----- ----- ----- 0.380 RESID 19 (L): ----- -0.833 ----- ----- ----- -0.237 RESID 20 (L): ----- -0.198 ----- ----- ----- 0.497 RESID 21 (G): ----- ----- ----- ----- ----- -1.208 RESID 22 (K): ----- -0.162 ----- ----- ----- 0.655 RESID 23 (C): ----- 0.147 ----- ----- ----- -0.213 RESID 24 (I): ----- -0.051 ----- ----- ----- 0.251 RESID 25 (G): ----- ----- ----- ----- ----- 0.067 RESID 26 (E): ----- 0.511 ----- ----- ----- 0.213 RESID 27 (E): ----- -0.038 ----- ----- ----- 0.114 RESID 28 (C): ----- 0.047 ----- ----- ----- 0.007 RESID 29 (K): ----- 0.021 ----- ----- ----- 0.753 RESID 30 (C): ----- 0.368 ----- ----- ----- 0.041 RESID 31 (V): ----- 0.220 ----- ----- ----- 0.551 RESID 32 (P): ----- 0.056 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 34 Average Difference: -0.047 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 30 Average Difference: -0.100 +/- 0.432 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.530 -0.011 RESID 2 (S): H 8.633 8.633 9.373 -0.740 RESID 3 (A): HA 4.404 4.404 3.950 0.454 RESID 3 (A): H 8.380 8.380 7.765 0.615 RESID 4 (F): HA 4.673 4.673 4.775 -0.102 RESID 4 (F): H 8.061 8.061 8.074 -0.013 RESID 5 (C): HA 4.419 4.419 4.477 -0.058 RESID 5 (C): H 8.165 8.165 8.661 -0.496 RESID 6 (N): HA 4.827 4.827 4.890 -0.063 RESID 6 (N): H 8.697 8.697 8.512 0.185 RESID 7 (L): HA 3.985 3.985 4.174 -0.189 RESID 7 (L): H 8.841 8.841 9.000 -0.159 RESID 8 (A): HA 4.143 4.143 3.985 0.158 RESID 8 (A): H 8.350 8.350 7.908 0.442 RESID 9 (R): HA 4.086 4.086 4.073 0.013 RESID 9 (R): H 8.000 8.000 8.913 -0.913 RESID 10 (C): HA 4.652 4.652 4.399 0.253 RESID 10 (C): H 8.723 8.723 8.131 0.592 RESID 11 (E): HA 3.837 3.837 4.009 -0.172 RESID 11 (E): H 9.141 9.141 8.570 0.571 RESID 12 (L): HA 4.138 4.138 4.057 0.081 RESID 12 (L): H 7.836 7.836 8.373 -0.537 RESID 13 (S): HA 4.297 4.297 4.249 0.048 RESID 13 (S): H 8.436 8.436 8.202 0.234 RESID 14 (C): HA 4.522 4.522 4.463 0.059 RESID 14 (C): H 8.286 8.286 8.529 -0.243 RESID 15 (R): HA 4.483 4.483 4.248 0.235 RESID 15 (R): H 8.371 8.371 8.536 -0.165 RESID 16 (S): HA 4.401 4.401 4.259 0.142 RESID 16 (S): H 7.742 7.742 8.084 -0.342 RESID 17 (L): HA 4.577 4.577 4.556 0.021 RESID 17 (L): H 7.414 7.414 7.743 -0.329 RESID 18 (G): H 8.171 8.171 7.987 0.184 RESID 19 (L): HA 4.674 4.674 5.455 -0.781 RESID 19 (L): H 7.458 7.458 7.578 -0.120 RESID 20 (L): HA 4.340 4.340 4.656 -0.316 RESID 20 (L): H 8.655 8.655 8.254 0.401 RESID 21 (G): H 8.043 8.043 9.256 -1.213 RESID 22 (K): HA 4.396 4.396 4.686 -0.290 RESID 22 (K): H 8.871 8.871 8.933 -0.062 RESID 23 (C): HA 5.312 5.312 5.238 0.074 RESID 23 (C): H 8.266 8.266 8.622 -0.356 RESID 24 (I): HA 4.281 4.281 4.325 -0.044 RESID 24 (I): H 9.056 9.056 9.131 -0.075 RESID 25 (G): H 9.027 9.027 8.953 0.074 RESID 26 (E): HA 4.175 4.175 3.827 0.348 RESID 26 (E): H 8.852 8.852 8.620 0.232 RESID 27 (E): HA 4.541 4.541 4.583 -0.042 RESID 27 (E): H 7.744 7.744 7.641 0.103 RESID 28 (C): HA 5.060 5.060 4.937 0.123 RESID 28 (C): H 8.695 8.695 8.655 0.040 RESID 29 (K): HA 4.687 4.687 4.718 -0.031 RESID 29 (K): H 9.518 9.518 9.082 0.436 RESID 30 (C): HA 5.711 5.711 5.531 0.180 RESID 30 (C): H 8.543 8.543 8.583 -0.040 RESID 31 (V): HA 4.954 4.954 4.817 0.137 RESID 31 (V): H 9.530 9.530 9.142 0.388 RESID 32 (P): HA 4.562 4.562 4.782 -0.220 N HA C CA CB H RESID 3 (A): ----- 0.454 ----- ----- ----- 0.615 RESID 4 (F): ----- -0.102 ----- ----- ----- -0.013 RESID 5 (C): ----- -0.058 ----- ----- ----- -0.496 RESID 6 (N): ----- -0.063 ----- ----- ----- 0.185 RESID 7 (L): ----- -0.189 ----- ----- ----- -0.159 RESID 8 (A): ----- 0.158 ----- ----- ----- 0.442 RESID 9 (R): ----- 0.013 ----- ----- ----- -0.913 RESID 10 (C): ----- 0.253 ----- ----- ----- 0.592 RESID 11 (E): ----- -0.172 ----- ----- ----- 0.571 RESID 12 (L): ----- 0.081 ----- ----- ----- -0.537 RESID 13 (S): ----- 0.048 ----- ----- ----- 0.234 RESID 14 (C): ----- 0.059 ----- ----- ----- -0.243 RESID 15 (R): ----- 0.235 ----- ----- ----- -0.165 RESID 16 (S): ----- 0.142 ----- ----- ----- -0.342 RESID 17 (L): ----- 0.021 ----- ----- ----- -0.329 RESID 18 (G): ----- ----- ----- ----- ----- 0.184 RESID 19 (L): ----- -0.781 ----- ----- ----- -0.120 RESID 20 (L): ----- -0.316 ----- ----- ----- 0.401 RESID 21 (G): ----- ----- ----- ----- ----- -1.213 RESID 22 (K): ----- -0.290 ----- ----- ----- -0.062 RESID 23 (C): ----- 0.074 ----- ----- ----- -0.356 RESID 24 (I): ----- -0.044 ----- ----- ----- -0.075 RESID 25 (G): ----- ----- ----- ----- ----- 0.074 RESID 26 (E): ----- 0.348 ----- ----- ----- 0.232 RESID 27 (E): ----- -0.042 ----- ----- ----- 0.103 RESID 28 (C): ----- 0.123 ----- ----- ----- 0.040 RESID 29 (K): ----- -0.031 ----- ----- ----- 0.436 RESID 30 (C): ----- 0.180 ----- ----- ----- -0.040 RESID 31 (V): ----- 0.137 ----- ----- ----- 0.388 RESID 32 (P): ----- -0.220 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 34 Average Difference: 0.007 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 30 Average Difference: 0.044 +/- 0.446 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.515 0.004 RESID 2 (S): H 8.633 8.633 8.649 -0.016 RESID 3 (A): HA 4.404 4.404 4.158 0.246 RESID 3 (A): H 8.380 8.380 8.028 0.352 RESID 4 (F): HA 4.673 4.673 4.062 0.611 RESID 4 (F): H 8.061 8.061 8.710 -0.649 RESID 5 (C): HA 4.419 4.419 4.321 0.098 RESID 5 (C): H 8.165 8.165 8.102 0.063 RESID 6 (N): HA 4.827 4.827 4.638 0.189 RESID 6 (N): H 8.697 8.697 8.414 0.283 RESID 7 (L): HA 3.985 3.985 4.114 -0.129 RESID 7 (L): H 8.841 8.841 8.915 -0.074 RESID 8 (A): HA 4.143 4.143 3.925 0.218 RESID 8 (A): H 8.350 8.350 7.925 0.425 RESID 9 (R): HA 4.086 4.086 3.998 0.088 RESID 9 (R): H 8.000 8.000 8.011 -0.011 RESID 10 (C): HA 4.652 4.652 4.277 0.375 RESID 10 (C): H 8.723 8.723 8.500 0.223 RESID 11 (E): HA 3.837 3.837 3.980 -0.143 RESID 11 (E): H 9.141 9.141 8.476 0.665 RESID 12 (L): HA 4.138 4.138 4.151 -0.013 RESID 12 (L): H 7.836 7.836 8.236 -0.400 RESID 13 (S): HA 4.297 4.297 4.232 0.065 RESID 13 (S): H 8.436 8.436 7.986 0.450 RESID 14 (C): HA 4.522 4.522 4.276 0.246 RESID 14 (C): H 8.286 8.286 8.516 -0.230 RESID 15 (R): HA 4.483 4.483 4.131 0.352 RESID 15 (R): H 8.371 8.371 8.135 0.236 RESID 16 (S): HA 4.401 4.401 4.281 0.120 RESID 16 (S): H 7.742 7.742 7.660 0.082 RESID 17 (L): HA 4.577 4.577 4.502 0.075 RESID 17 (L): H 7.414 7.414 7.306 0.108 RESID 18 (G): H 8.171 8.171 7.714 0.457 RESID 19 (L): HA 4.674 4.674 5.176 -0.502 RESID 19 (L): H 7.458 7.458 7.657 -0.199 RESID 20 (L): HA 4.340 4.340 4.920 -0.580 RESID 20 (L): H 8.655 8.655 7.892 0.763 RESID 21 (G): H 8.043 8.043 9.149 -1.106 RESID 22 (K): HA 4.396 4.396 4.709 -0.313 RESID 22 (K): H 8.871 8.871 9.015 -0.144 RESID 23 (C): HA 5.312 5.312 5.108 0.204 RESID 23 (C): H 8.266 8.266 8.608 -0.342 RESID 24 (I): HA 4.281 4.281 4.395 -0.114 RESID 24 (I): H 9.056 9.056 9.070 -0.014 RESID 25 (G): H 9.027 9.027 8.473 0.554 RESID 26 (E): HA 4.175 4.175 3.771 0.404 RESID 26 (E): H 8.852 8.852 8.357 0.495 RESID 27 (E): HA 4.541 4.541 4.692 -0.151 RESID 27 (E): H 7.744 7.744 7.512 0.232 RESID 28 (C): HA 5.060 5.060 5.174 -0.114 RESID 28 (C): H 8.695 8.695 8.760 -0.065 RESID 29 (K): HA 4.687 4.687 4.799 -0.112 RESID 29 (K): H 9.518 9.518 9.033 0.485 RESID 30 (C): HA 5.711 5.711 5.406 0.305 RESID 30 (C): H 8.543 8.543 8.550 -0.007 RESID 31 (V): HA 4.954 4.954 4.779 0.175 RESID 31 (V): H 9.530 9.530 9.031 0.499 RESID 32 (P): HA 4.562 4.562 4.574 -0.012 N HA C CA CB H RESID 3 (A): ----- 0.246 ----- ----- ----- 0.352 RESID 4 (F): ----- 0.611 ----- ----- ----- -0.649 RESID 5 (C): ----- 0.098 ----- ----- ----- 0.063 RESID 6 (N): ----- 0.189 ----- ----- ----- 0.283 RESID 7 (L): ----- -0.129 ----- ----- ----- -0.074 RESID 8 (A): ----- 0.218 ----- ----- ----- 0.425 RESID 9 (R): ----- 0.088 ----- ----- ----- -0.011 RESID 10 (C): ----- 0.375 ----- ----- ----- 0.223 RESID 11 (E): ----- -0.143 ----- ----- ----- 0.665 RESID 12 (L): ----- -0.013 ----- ----- ----- -0.400 RESID 13 (S): ----- 0.065 ----- ----- ----- 0.450 RESID 14 (C): ----- 0.246 ----- ----- ----- -0.230 RESID 15 (R): ----- 0.352 ----- ----- ----- 0.236 RESID 16 (S): ----- 0.120 ----- ----- ----- 0.082 RESID 17 (L): ----- 0.075 ----- ----- ----- 0.108 RESID 18 (G): ----- ----- ----- ----- ----- 0.457 RESID 19 (L): ----- -0.502 ----- ----- ----- -0.199 RESID 20 (L): ----- -0.580 ----- ----- ----- 0.763 RESID 21 (G): ----- ----- ----- ----- ----- -1.106 RESID 22 (K): ----- -0.313 ----- ----- ----- -0.144 RESID 23 (C): ----- 0.204 ----- ----- ----- -0.342 RESID 24 (I): ----- -0.114 ----- ----- ----- -0.014 RESID 25 (G): ----- ----- ----- ----- ----- 0.554 RESID 26 (E): ----- 0.404 ----- ----- ----- 0.495 RESID 27 (E): ----- -0.151 ----- ----- ----- 0.232 RESID 28 (C): ----- -0.114 ----- ----- ----- -0.065 RESID 29 (K): ----- -0.112 ----- ----- ----- 0.485 RESID 30 (C): ----- 0.305 ----- ----- ----- -0.007 RESID 31 (V): ----- 0.175 ----- ----- ----- 0.499 RESID 32 (P): ----- -0.012 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 34 Average Difference: -0.034 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 30 Average Difference: -0.104 +/- 0.405 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.439 0.080 RESID 2 (S): H 8.633 8.633 9.064 -0.431 RESID 3 (A): HA 4.404 4.404 4.633 -0.229 RESID 3 (A): H 8.380 8.380 7.367 1.013 RESID 4 (F): HA 4.673 4.673 4.208 0.465 RESID 4 (F): H 8.061 8.061 7.300 0.761 RESID 5 (C): HA 4.419 4.419 4.382 0.037 RESID 5 (C): H 8.165 8.165 8.697 -0.532 RESID 6 (N): HA 4.827 4.827 4.858 -0.031 RESID 6 (N): H 8.697 8.697 8.202 0.495 RESID 7 (L): HA 3.985 3.985 4.072 -0.087 RESID 7 (L): H 8.841 8.841 8.702 0.139 RESID 8 (A): HA 4.143 4.143 4.059 0.084 RESID 8 (A): H 8.350 8.350 8.272 0.078 RESID 9 (R): HA 4.086 4.086 3.989 0.097 RESID 9 (R): H 8.000 8.000 8.637 -0.637 RESID 10 (C): HA 4.652 4.652 4.311 0.341 RESID 10 (C): H 8.723 8.723 8.342 0.381 RESID 11 (E): HA 3.837 3.837 3.965 -0.128 RESID 11 (E): H 9.141 9.141 8.462 0.679 RESID 12 (L): HA 4.138 4.138 3.980 0.158 RESID 12 (L): H 7.836 7.836 8.308 -0.472 RESID 13 (S): HA 4.297 4.297 4.257 0.040 RESID 13 (S): H 8.436 8.436 8.055 0.381 RESID 14 (C): HA 4.522 4.522 4.364 0.158 RESID 14 (C): H 8.286 8.286 8.301 -0.015 RESID 15 (R): HA 4.483 4.483 4.088 0.395 RESID 15 (R): H 8.371 8.371 8.412 -0.041 RESID 16 (S): HA 4.401 4.401 4.329 0.072 RESID 16 (S): H 7.742 7.742 7.891 -0.149 RESID 17 (L): HA 4.577 4.577 4.689 -0.112 RESID 17 (L): H 7.414 7.414 7.580 -0.166 RESID 18 (G): H 8.171 8.171 7.877 0.294 RESID 19 (L): HA 4.674 4.674 5.149 -0.475 RESID 19 (L): H 7.458 7.458 7.614 -0.156 RESID 20 (L): HA 4.340 4.340 4.974 -0.634 RESID 20 (L): H 8.655 8.655 8.094 0.561 RESID 21 (G): H 8.043 8.043 9.128 -1.085 RESID 22 (K): HA 4.396 4.396 4.693 -0.297 RESID 22 (K): H 8.871 8.871 8.702 0.169 RESID 23 (C): HA 5.312 5.312 5.310 0.002 RESID 23 (C): H 8.266 8.266 8.680 -0.414 RESID 24 (I): HA 4.281 4.281 4.251 0.030 RESID 24 (I): H 9.056 9.056 9.090 -0.034 RESID 25 (G): H 9.027 9.027 8.816 0.211 RESID 26 (E): HA 4.175 4.175 4.405 -0.230 RESID 26 (E): H 8.852 8.852 8.409 0.443 RESID 27 (E): HA 4.541 4.541 4.611 -0.070 RESID 27 (E): H 7.744 7.744 7.813 -0.069 RESID 28 (C): HA 5.060 5.060 4.943 0.117 RESID 28 (C): H 8.695 8.695 8.448 0.247 RESID 29 (K): HA 4.687 4.687 4.733 -0.046 RESID 29 (K): H 9.518 9.518 8.897 0.621 RESID 30 (C): HA 5.711 5.711 5.129 0.582 RESID 30 (C): H 8.543 8.543 8.524 0.019 RESID 31 (V): HA 4.954 4.954 4.700 0.254 RESID 31 (V): H 9.530 9.530 8.939 0.591 RESID 32 (P): HA 4.562 4.562 4.584 -0.022 N HA C CA CB H RESID 3 (A): ----- -0.229 ----- ----- ----- 1.013 RESID 4 (F): ----- 0.465 ----- ----- ----- 0.761 RESID 5 (C): ----- 0.037 ----- ----- ----- -0.532 RESID 6 (N): ----- -0.031 ----- ----- ----- 0.495 RESID 7 (L): ----- -0.087 ----- ----- ----- 0.139 RESID 8 (A): ----- 0.084 ----- ----- ----- 0.078 RESID 9 (R): ----- 0.097 ----- ----- ----- -0.637 RESID 10 (C): ----- 0.341 ----- ----- ----- 0.381 RESID 11 (E): ----- -0.128 ----- ----- ----- 0.679 RESID 12 (L): ----- 0.158 ----- ----- ----- -0.472 RESID 13 (S): ----- 0.040 ----- ----- ----- 0.381 RESID 14 (C): ----- 0.158 ----- ----- ----- -0.015 RESID 15 (R): ----- 0.395 ----- ----- ----- -0.041 RESID 16 (S): ----- 0.072 ----- ----- ----- -0.149 RESID 17 (L): ----- -0.112 ----- ----- ----- -0.166 RESID 18 (G): ----- ----- ----- ----- ----- 0.294 RESID 19 (L): ----- -0.475 ----- ----- ----- -0.156 RESID 20 (L): ----- -0.634 ----- ----- ----- 0.561 RESID 21 (G): ----- ----- ----- ----- ----- -1.085 RESID 22 (K): ----- -0.297 ----- ----- ----- 0.169 RESID 23 (C): ----- 0.002 ----- ----- ----- -0.414 RESID 24 (I): ----- 0.030 ----- ----- ----- -0.034 RESID 25 (G): ----- ----- ----- ----- ----- 0.211 RESID 26 (E): ----- -0.230 ----- ----- ----- 0.443 RESID 27 (E): ----- -0.070 ----- ----- ----- -0.069 RESID 28 (C): ----- 0.117 ----- ----- ----- 0.247 RESID 29 (K): ----- -0.046 ----- ----- ----- 0.621 RESID 30 (C): ----- 0.582 ----- ----- ----- 0.019 RESID 31 (V): ----- 0.254 ----- ----- ----- 0.591 RESID 32 (P): ----- -0.022 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 34 Average Difference: -0.021 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 30 Average Difference: -0.096 +/- 0.468 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.291 0.228 RESID 2 (S): H 8.633 8.633 8.195 0.438 RESID 3 (A): HA 4.404 4.404 4.445 -0.041 RESID 3 (A): H 8.380 8.380 8.712 -0.332 RESID 4 (F): HA 4.673 4.673 4.154 0.519 RESID 4 (F): H 8.061 8.061 7.227 0.834 RESID 5 (C): HA 4.419 4.419 4.566 -0.147 RESID 5 (C): H 8.165 8.165 8.677 -0.512 RESID 6 (N): HA 4.827 4.827 4.913 -0.086 RESID 6 (N): H 8.697 8.697 8.474 0.223 RESID 7 (L): HA 3.985 3.985 4.163 -0.178 RESID 7 (L): H 8.841 8.841 8.860 -0.019 RESID 8 (A): HA 4.143 4.143 4.077 0.066 RESID 8 (A): H 8.350 8.350 8.365 -0.015 RESID 9 (R): HA 4.086 4.086 4.116 -0.030 RESID 9 (R): H 8.000 8.000 8.219 -0.219 RESID 10 (C): HA 4.652 4.652 4.336 0.316 RESID 10 (C): H 8.723 8.723 8.586 0.137 RESID 11 (E): HA 3.837 3.837 3.935 -0.098 RESID 11 (E): H 9.141 9.141 8.568 0.573 RESID 12 (L): HA 4.138 4.138 3.987 0.151 RESID 12 (L): H 7.836 7.836 7.708 0.128 RESID 13 (S): HA 4.297 4.297 4.171 0.126 RESID 13 (S): H 8.436 8.436 8.290 0.146 RESID 14 (C): HA 4.522 4.522 4.384 0.138 RESID 14 (C): H 8.286 8.286 8.296 -0.010 RESID 15 (R): HA 4.483 4.483 4.264 0.219 RESID 15 (R): H 8.371 8.371 8.554 -0.183 RESID 16 (S): HA 4.401 4.401 4.301 0.100 RESID 16 (S): H 7.742 7.742 8.138 -0.396 RESID 17 (L): HA 4.577 4.577 4.682 -0.105 RESID 17 (L): H 7.414 7.414 7.571 -0.157 RESID 18 (G): H 8.171 8.171 7.955 0.216 RESID 19 (L): HA 4.674 4.674 5.243 -0.569 RESID 19 (L): H 7.458 7.458 7.612 -0.154 RESID 20 (L): HA 4.340 4.340 4.763 -0.423 RESID 20 (L): H 8.655 8.655 8.017 0.638 RESID 21 (G): H 8.043 8.043 9.018 -0.975 RESID 22 (K): HA 4.396 4.396 4.646 -0.250 RESID 22 (K): H 8.871 8.871 8.989 -0.118 RESID 23 (C): HA 5.312 5.312 4.981 0.331 RESID 23 (C): H 8.266 8.266 8.628 -0.362 RESID 24 (I): HA 4.281 4.281 4.338 -0.057 RESID 24 (I): H 9.056 9.056 8.931 0.125 RESID 25 (G): H 9.027 9.027 8.582 0.445 RESID 26 (E): HA 4.175 4.175 3.789 0.386 RESID 26 (E): H 8.852 8.852 8.735 0.117 RESID 27 (E): HA 4.541 4.541 4.607 -0.066 RESID 27 (E): H 7.744 7.744 7.579 0.165 RESID 28 (C): HA 5.060 5.060 5.018 0.042 RESID 28 (C): H 8.695 8.695 8.724 -0.029 RESID 29 (K): HA 4.687 4.687 4.697 -0.010 RESID 29 (K): H 9.518 9.518 8.968 0.550 RESID 30 (C): HA 5.711 5.711 5.452 0.259 RESID 30 (C): H 8.543 8.543 8.518 0.025 RESID 31 (V): HA 4.954 4.954 4.750 0.204 RESID 31 (V): H 9.530 9.530 9.074 0.456 RESID 32 (P): HA 4.562 4.562 4.508 0.054 N HA C CA CB H RESID 3 (A): ----- -0.041 ----- ----- ----- -0.332 RESID 4 (F): ----- 0.519 ----- ----- ----- 0.834 RESID 5 (C): ----- -0.147 ----- ----- ----- -0.512 RESID 6 (N): ----- -0.086 ----- ----- ----- 0.223 RESID 7 (L): ----- -0.178 ----- ----- ----- -0.019 RESID 8 (A): ----- 0.066 ----- ----- ----- -0.015 RESID 9 (R): ----- -0.030 ----- ----- ----- -0.219 RESID 10 (C): ----- 0.316 ----- ----- ----- 0.137 RESID 11 (E): ----- -0.098 ----- ----- ----- 0.573 RESID 12 (L): ----- 0.151 ----- ----- ----- 0.128 RESID 13 (S): ----- 0.126 ----- ----- ----- 0.146 RESID 14 (C): ----- 0.138 ----- ----- ----- -0.010 RESID 15 (R): ----- 0.219 ----- ----- ----- -0.183 RESID 16 (S): ----- 0.100 ----- ----- ----- -0.396 RESID 17 (L): ----- -0.105 ----- ----- ----- -0.157 RESID 18 (G): ----- ----- ----- ----- ----- 0.216 RESID 19 (L): ----- -0.569 ----- ----- ----- -0.154 RESID 20 (L): ----- -0.423 ----- ----- ----- 0.638 RESID 21 (G): ----- ----- ----- ----- ----- -0.975 RESID 22 (K): ----- -0.250 ----- ----- ----- -0.118 RESID 23 (C): ----- 0.331 ----- ----- ----- -0.362 RESID 24 (I): ----- -0.057 ----- ----- ----- 0.125 RESID 25 (G): ----- ----- ----- ----- ----- 0.445 RESID 26 (E): ----- 0.386 ----- ----- ----- 0.117 RESID 27 (E): ----- -0.066 ----- ----- ----- 0.165 RESID 28 (C): ----- 0.042 ----- ----- ----- -0.029 RESID 29 (K): ----- -0.010 ----- ----- ----- 0.550 RESID 30 (C): ----- 0.259 ----- ----- ----- 0.025 RESID 31 (V): ----- 0.204 ----- ----- ----- 0.456 RESID 32 (P): ----- 0.054 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 34 Average Difference: -0.020 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 30 Average Difference: -0.058 +/- 0.380 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.596 -0.077 RESID 2 (S): H 8.633 8.633 9.085 -0.452 RESID 3 (A): HA 4.404 4.404 4.616 -0.212 RESID 3 (A): H 8.380 8.380 8.462 -0.082 RESID 4 (F): HA 4.673 4.673 4.207 0.466 RESID 4 (F): H 8.061 8.061 8.302 -0.241 RESID 5 (C): HA 4.419 4.419 4.295 0.124 RESID 5 (C): H 8.165 8.165 7.831 0.334 RESID 6 (N): HA 4.827 4.827 4.795 0.032 RESID 6 (N): H 8.697 8.697 8.418 0.279 RESID 7 (L): HA 3.985 3.985 4.053 -0.068 RESID 7 (L): H 8.841 8.841 8.926 -0.085 RESID 8 (A): HA 4.143 4.143 4.054 0.089 RESID 8 (A): H 8.350 8.350 8.394 -0.044 RESID 9 (R): HA 4.086 4.086 4.071 0.015 RESID 9 (R): H 8.000 8.000 8.375 -0.375 RESID 10 (C): HA 4.652 4.652 4.282 0.370 RESID 10 (C): H 8.723 8.723 8.779 -0.056 RESID 11 (E): HA 3.837 3.837 4.015 -0.178 RESID 11 (E): H 9.141 9.141 8.433 0.708 RESID 12 (L): HA 4.138 4.138 3.941 0.197 RESID 12 (L): H 7.836 7.836 8.269 -0.433 RESID 13 (S): HA 4.297 4.297 4.235 0.062 RESID 13 (S): H 8.436 8.436 8.105 0.331 RESID 14 (C): HA 4.522 4.522 4.319 0.203 RESID 14 (C): H 8.286 8.286 8.360 -0.074 RESID 15 (R): HA 4.483 4.483 4.112 0.371 RESID 15 (R): H 8.371 8.371 8.290 0.081 RESID 16 (S): HA 4.401 4.401 4.308 0.093 RESID 16 (S): H 7.742 7.742 7.970 -0.228 RESID 17 (L): HA 4.577 4.577 4.569 0.008 RESID 17 (L): H 7.414 7.414 7.547 -0.133 RESID 18 (G): H 8.171 8.171 7.932 0.239 RESID 19 (L): HA 4.674 4.674 4.729 -0.055 RESID 19 (L): H 7.458 7.458 7.559 -0.101 RESID 20 (L): HA 4.340 4.340 4.444 -0.104 RESID 20 (L): H 8.655 8.655 7.804 0.851 RESID 21 (G): H 8.043 8.043 8.124 -0.081 RESID 22 (K): HA 4.396 4.396 4.676 -0.280 RESID 22 (K): H 8.871 8.871 8.918 -0.047 RESID 23 (C): HA 5.312 5.312 4.912 0.400 RESID 23 (C): H 8.266 8.266 8.576 -0.310 RESID 24 (I): HA 4.281 4.281 4.205 0.076 RESID 24 (I): H 9.056 9.056 8.930 0.126 RESID 25 (G): H 9.027 9.027 8.686 0.341 RESID 26 (E): HA 4.175 4.175 4.330 -0.155 RESID 26 (E): H 8.852 8.852 8.265 0.587 RESID 27 (E): HA 4.541 4.541 4.623 -0.082 RESID 27 (E): H 7.744 7.744 7.921 -0.177 RESID 28 (C): HA 5.060 5.060 5.125 -0.065 RESID 28 (C): H 8.695 8.695 8.713 -0.018 RESID 29 (K): HA 4.687 4.687 4.775 -0.088 RESID 29 (K): H 9.518 9.518 8.923 0.595 RESID 30 (C): HA 5.711 5.711 5.529 0.182 RESID 30 (C): H 8.543 8.543 8.497 0.046 RESID 31 (V): HA 4.954 4.954 4.744 0.210 RESID 31 (V): H 9.530 9.530 9.072 0.458 RESID 32 (P): HA 4.562 4.562 4.476 0.086 N HA C CA CB H RESID 3 (A): ----- -0.212 ----- ----- ----- -0.082 RESID 4 (F): ----- 0.466 ----- ----- ----- -0.241 RESID 5 (C): ----- 0.124 ----- ----- ----- 0.334 RESID 6 (N): ----- 0.032 ----- ----- ----- 0.279 RESID 7 (L): ----- -0.068 ----- ----- ----- -0.085 RESID 8 (A): ----- 0.089 ----- ----- ----- -0.044 RESID 9 (R): ----- 0.015 ----- ----- ----- -0.375 RESID 10 (C): ----- 0.370 ----- ----- ----- -0.056 RESID 11 (E): ----- -0.178 ----- ----- ----- 0.708 RESID 12 (L): ----- 0.197 ----- ----- ----- -0.433 RESID 13 (S): ----- 0.062 ----- ----- ----- 0.331 RESID 14 (C): ----- 0.203 ----- ----- ----- -0.074 RESID 15 (R): ----- 0.371 ----- ----- ----- 0.081 RESID 16 (S): ----- 0.093 ----- ----- ----- -0.228 RESID 17 (L): ----- 0.008 ----- ----- ----- -0.133 RESID 18 (G): ----- ----- ----- ----- ----- 0.239 RESID 19 (L): ----- -0.055 ----- ----- ----- -0.101 RESID 20 (L): ----- -0.104 ----- ----- ----- 0.851 RESID 21 (G): ----- ----- ----- ----- ----- -0.081 RESID 22 (K): ----- -0.280 ----- ----- ----- -0.047 RESID 23 (C): ----- 0.400 ----- ----- ----- -0.310 RESID 24 (I): ----- 0.076 ----- ----- ----- 0.126 RESID 25 (G): ----- ----- ----- ----- ----- 0.341 RESID 26 (E): ----- -0.155 ----- ----- ----- 0.587 RESID 27 (E): ----- -0.082 ----- ----- ----- -0.177 RESID 28 (C): ----- -0.065 ----- ----- ----- -0.018 RESID 29 (K): ----- -0.088 ----- ----- ----- 0.595 RESID 30 (C): ----- 0.182 ----- ----- ----- 0.046 RESID 31 (V): ----- 0.210 ----- ----- ----- 0.458 RESID 32 (P): ----- 0.086 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 34 Average Difference: -0.062 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 30 Average Difference: -0.068 +/- 0.339 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.686 -0.167 RESID 2 (S): H 8.633 8.633 8.374 0.259 RESID 3 (A): HA 4.404 4.404 4.067 0.337 RESID 3 (A): H 8.380 8.380 8.626 -0.246 RESID 4 (F): HA 4.673 4.673 4.672 0.001 RESID 4 (F): H 8.061 8.061 8.392 -0.331 RESID 5 (C): HA 4.419 4.419 4.396 0.022 RESID 5 (C): H 8.165 8.165 8.398 -0.233 RESID 6 (N): HA 4.827 4.827 4.370 0.457 RESID 6 (N): H 8.697 8.697 8.321 0.376 RESID 7 (L): HA 3.985 3.985 3.952 0.033 RESID 7 (L): H 8.841 8.841 8.669 0.172 RESID 8 (A): HA 4.143 4.143 4.033 0.110 RESID 8 (A): H 8.350 8.350 8.188 0.162 RESID 9 (R): HA 4.086 4.086 4.068 0.018 RESID 9 (R): H 8.000 8.000 7.607 0.393 RESID 10 (C): HA 4.652 4.652 4.294 0.358 RESID 10 (C): H 8.723 8.723 8.474 0.249 RESID 11 (E): HA 3.837 3.837 3.952 -0.115 RESID 11 (E): H 9.141 9.141 8.558 0.583 RESID 12 (L): HA 4.138 4.138 4.215 -0.077 RESID 12 (L): H 7.836 7.836 7.713 0.123 RESID 13 (S): HA 4.297 4.297 4.236 0.061 RESID 13 (S): H 8.436 8.436 7.759 0.677 RESID 14 (C): HA 4.522 4.522 4.398 0.124 RESID 14 (C): H 8.286 8.286 8.683 -0.397 RESID 15 (R): HA 4.483 4.483 4.110 0.373 RESID 15 (R): H 8.371 8.371 8.038 0.333 RESID 16 (S): HA 4.401 4.401 4.345 0.056 RESID 16 (S): H 7.742 7.742 8.239 -0.497 RESID 17 (L): HA 4.577 4.577 4.740 -0.163 RESID 17 (L): H 7.414 7.414 7.745 -0.331 RESID 18 (G): H 8.171 8.171 7.979 0.192 RESID 19 (L): HA 4.674 4.674 5.485 -0.811 RESID 19 (L): H 7.458 7.458 7.394 0.064 RESID 20 (L): HA 4.340 4.340 4.899 -0.559 RESID 20 (L): H 8.655 8.655 7.956 0.699 RESID 21 (G): H 8.043 8.043 9.130 -1.087 RESID 22 (K): HA 4.396 4.396 4.621 -0.225 RESID 22 (K): H 8.871 8.871 8.263 0.608 RESID 23 (C): HA 5.312 5.312 5.445 -0.133 RESID 23 (C): H 8.266 8.266 8.463 -0.197 RESID 24 (I): HA 4.281 4.281 4.381 -0.100 RESID 24 (I): H 9.056 9.056 8.971 0.085 RESID 25 (G): H 9.027 9.027 8.963 0.064 RESID 26 (E): HA 4.175 4.175 3.833 0.342 RESID 26 (E): H 8.852 8.852 8.835 0.017 RESID 27 (E): HA 4.541 4.541 4.935 -0.394 RESID 27 (E): H 7.744 7.744 7.774 -0.030 RESID 28 (C): HA 5.060 5.060 5.052 0.008 RESID 28 (C): H 8.695 8.695 8.762 -0.068 RESID 29 (K): HA 4.687 4.687 4.752 -0.065 RESID 29 (K): H 9.518 9.518 8.973 0.545 RESID 30 (C): HA 5.711 5.711 5.237 0.474 RESID 30 (C): H 8.543 8.543 8.525 0.018 RESID 31 (V): HA 4.954 4.954 4.737 0.217 RESID 31 (V): H 9.530 9.530 8.944 0.586 RESID 32 (P): HA 4.562 4.562 4.509 0.053 N HA C CA CB H RESID 3 (A): ----- 0.337 ----- ----- ----- -0.246 RESID 4 (F): ----- 0.001 ----- ----- ----- -0.331 RESID 5 (C): ----- 0.022 ----- ----- ----- -0.233 RESID 6 (N): ----- 0.457 ----- ----- ----- 0.376 RESID 7 (L): ----- 0.033 ----- ----- ----- 0.172 RESID 8 (A): ----- 0.110 ----- ----- ----- 0.162 RESID 9 (R): ----- 0.018 ----- ----- ----- 0.393 RESID 10 (C): ----- 0.358 ----- ----- ----- 0.249 RESID 11 (E): ----- -0.115 ----- ----- ----- 0.583 RESID 12 (L): ----- -0.077 ----- ----- ----- 0.123 RESID 13 (S): ----- 0.061 ----- ----- ----- 0.677 RESID 14 (C): ----- 0.124 ----- ----- ----- -0.397 RESID 15 (R): ----- 0.373 ----- ----- ----- 0.333 RESID 16 (S): ----- 0.056 ----- ----- ----- -0.497 RESID 17 (L): ----- -0.163 ----- ----- ----- -0.331 RESID 18 (G): ----- ----- ----- ----- ----- 0.192 RESID 19 (L): ----- -0.811 ----- ----- ----- 0.064 RESID 20 (L): ----- -0.559 ----- ----- ----- 0.699 RESID 21 (G): ----- ----- ----- ----- ----- -1.087 RESID 22 (K): ----- -0.225 ----- ----- ----- 0.608 RESID 23 (C): ----- -0.133 ----- ----- ----- -0.197 RESID 24 (I): ----- -0.100 ----- ----- ----- 0.085 RESID 25 (G): ----- ----- ----- ----- ----- 0.064 RESID 26 (E): ----- 0.342 ----- ----- ----- 0.017 RESID 27 (E): ----- -0.394 ----- ----- ----- -0.030 RESID 28 (C): ----- 0.008 ----- ----- ----- -0.068 RESID 29 (K): ----- -0.065 ----- ----- ----- 0.545 RESID 30 (C): ----- 0.474 ----- ----- ----- 0.018 RESID 31 (V): ----- 0.217 ----- ----- ----- 0.586 RESID 32 (P): ----- 0.053 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 34 Average Difference: -0.017 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 30 Average Difference: -0.093 +/- 0.401 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.328 0.191 RESID 2 (S): H 8.633 8.633 8.737 -0.104 RESID 3 (A): HA 4.404 4.404 4.456 -0.052 RESID 3 (A): H 8.380 8.380 7.880 0.500 RESID 4 (F): HA 4.673 4.673 5.275 -0.602 RESID 4 (F): H 8.061 8.061 7.373 0.688 RESID 5 (C): HA 4.419 4.419 4.366 0.053 RESID 5 (C): H 8.165 8.165 8.363 -0.198 RESID 6 (N): HA 4.827 4.827 4.987 -0.160 RESID 6 (N): H 8.697 8.697 8.199 0.498 RESID 7 (L): HA 3.985 3.985 4.152 -0.167 RESID 7 (L): H 8.841 8.841 9.026 -0.185 RESID 8 (A): HA 4.143 4.143 4.085 0.058 RESID 8 (A): H 8.350 8.350 8.349 0.001 RESID 9 (R): HA 4.086 4.086 4.031 0.055 RESID 9 (R): H 8.000 8.000 7.867 0.133 RESID 10 (C): HA 4.652 4.652 4.129 0.523 RESID 10 (C): H 8.723 8.723 8.241 0.482 RESID 11 (E): HA 3.837 3.837 4.004 -0.167 RESID 11 (E): H 9.141 9.141 8.380 0.761 RESID 12 (L): HA 4.138 4.138 4.016 0.122 RESID 12 (L): H 7.836 7.836 8.095 -0.259 RESID 13 (S): HA 4.297 4.297 4.153 0.144 RESID 13 (S): H 8.436 8.436 7.840 0.596 RESID 14 (C): HA 4.522 4.522 4.239 0.283 RESID 14 (C): H 8.286 8.286 8.711 -0.425 RESID 15 (R): HA 4.483 4.483 4.182 0.301 RESID 15 (R): H 8.371 8.371 8.339 0.032 RESID 16 (S): HA 4.401 4.401 4.314 0.087 RESID 16 (S): H 7.742 7.742 7.646 0.096 RESID 17 (L): HA 4.577 4.577 4.708 -0.131 RESID 17 (L): H 7.414 7.414 7.770 -0.356 RESID 18 (G): H 8.171 8.171 7.929 0.242 RESID 19 (L): HA 4.674 4.674 5.396 -0.722 RESID 19 (L): H 7.458 7.458 7.765 -0.307 RESID 20 (L): HA 4.340 4.340 4.855 -0.515 RESID 20 (L): H 8.655 8.655 7.754 0.901 RESID 21 (G): H 8.043 8.043 9.131 -1.088 RESID 22 (K): HA 4.396 4.396 4.805 -0.409 RESID 22 (K): H 8.871 8.871 8.916 -0.045 RESID 23 (C): HA 5.312 5.312 4.840 0.472 RESID 23 (C): H 8.266 8.266 8.774 -0.508 RESID 24 (I): HA 4.281 4.281 4.270 0.011 RESID 24 (I): H 9.056 9.056 8.800 0.256 RESID 25 (G): H 9.027 9.027 8.680 0.347 RESID 26 (E): HA 4.175 4.175 4.415 -0.240 RESID 26 (E): H 8.852 8.852 8.545 0.307 RESID 27 (E): HA 4.541 4.541 4.682 -0.141 RESID 27 (E): H 7.744 7.744 7.739 0.005 RESID 28 (C): HA 5.060 5.060 5.061 -0.001 RESID 28 (C): H 8.695 8.695 8.636 0.059 RESID 29 (K): HA 4.687 4.687 4.781 -0.094 RESID 29 (K): H 9.518 9.518 8.921 0.597 RESID 30 (C): HA 5.711 5.711 5.308 0.403 RESID 30 (C): H 8.543 8.543 8.534 0.009 RESID 31 (V): HA 4.954 4.954 4.688 0.266 RESID 31 (V): H 9.530 9.530 9.019 0.511 RESID 32 (P): HA 4.562 4.562 4.459 0.103 N HA C CA CB H RESID 3 (A): ----- -0.052 ----- ----- ----- 0.500 RESID 4 (F): ----- -0.602 ----- ----- ----- 0.688 RESID 5 (C): ----- 0.053 ----- ----- ----- -0.198 RESID 6 (N): ----- -0.160 ----- ----- ----- 0.498 RESID 7 (L): ----- -0.167 ----- ----- ----- -0.185 RESID 8 (A): ----- 0.058 ----- ----- ----- 0.001 RESID 9 (R): ----- 0.055 ----- ----- ----- 0.133 RESID 10 (C): ----- 0.523 ----- ----- ----- 0.482 RESID 11 (E): ----- -0.167 ----- ----- ----- 0.761 RESID 12 (L): ----- 0.122 ----- ----- ----- -0.259 RESID 13 (S): ----- 0.144 ----- ----- ----- 0.596 RESID 14 (C): ----- 0.283 ----- ----- ----- -0.425 RESID 15 (R): ----- 0.301 ----- ----- ----- 0.032 RESID 16 (S): ----- 0.087 ----- ----- ----- 0.096 RESID 17 (L): ----- -0.131 ----- ----- ----- -0.356 RESID 18 (G): ----- ----- ----- ----- ----- 0.242 RESID 19 (L): ----- -0.722 ----- ----- ----- -0.307 RESID 20 (L): ----- -0.515 ----- ----- ----- 0.901 RESID 21 (G): ----- ----- ----- ----- ----- -1.088 RESID 22 (K): ----- -0.409 ----- ----- ----- -0.045 RESID 23 (C): ----- 0.472 ----- ----- ----- -0.508 RESID 24 (I): ----- 0.011 ----- ----- ----- 0.256 RESID 25 (G): ----- ----- ----- ----- ----- 0.347 RESID 26 (E): ----- -0.240 ----- ----- ----- 0.307 RESID 27 (E): ----- -0.141 ----- ----- ----- 0.005 RESID 28 (C): ----- -0.001 ----- ----- ----- 0.059 RESID 29 (K): ----- -0.094 ----- ----- ----- 0.597 RESID 30 (C): ----- 0.403 ----- ----- ----- 0.009 RESID 31 (V): ----- 0.266 ----- ----- ----- 0.511 RESID 32 (P): ----- 0.103 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 34 Average Difference: 0.005 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 30 Average Difference: -0.118 +/- 0.436 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.493 0.026 RESID 2 (S): H 8.633 8.633 8.904 -0.271 RESID 3 (A): HA 4.404 4.404 4.610 -0.206 RESID 3 (A): H 8.380 8.380 8.062 0.318 RESID 4 (F): HA 4.673 4.673 4.187 0.486 RESID 4 (F): H 8.061 8.061 7.186 0.875 RESID 5 (C): HA 4.419 4.419 4.307 0.112 RESID 5 (C): H 8.165 8.165 8.136 0.029 RESID 6 (N): HA 4.827 4.827 4.845 -0.018 RESID 6 (N): H 8.697 8.697 8.428 0.269 RESID 7 (L): HA 3.985 3.985 4.078 -0.093 RESID 7 (L): H 8.841 8.841 8.854 -0.013 RESID 8 (A): HA 4.143 4.143 3.995 0.148 RESID 8 (A): H 8.350 8.350 7.993 0.357 RESID 9 (R): HA 4.086 4.086 4.077 0.009 RESID 9 (R): H 8.000 8.000 8.757 -0.757 RESID 10 (C): HA 4.652 4.652 4.249 0.403 RESID 10 (C): H 8.723 8.723 8.578 0.145 RESID 11 (E): HA 3.837 3.837 3.961 -0.124 RESID 11 (E): H 9.141 9.141 8.433 0.708 RESID 12 (L): HA 4.138 4.138 3.972 0.166 RESID 12 (L): H 7.836 7.836 8.259 -0.423 RESID 13 (S): HA 4.297 4.297 4.274 0.023 RESID 13 (S): H 8.436 8.436 8.261 0.175 RESID 14 (C): HA 4.522 4.522 4.221 0.301 RESID 14 (C): H 8.286 8.286 8.441 -0.155 RESID 15 (R): HA 4.483 4.483 4.250 0.233 RESID 15 (R): H 8.371 8.371 8.458 -0.087 RESID 16 (S): HA 4.401 4.401 4.307 0.094 RESID 16 (S): H 7.742 7.742 8.034 -0.292 RESID 17 (L): HA 4.577 4.577 4.685 -0.108 RESID 17 (L): H 7.414 7.414 7.610 -0.196 RESID 18 (G): H 8.171 8.171 7.981 0.190 RESID 19 (L): HA 4.674 4.674 5.110 -0.436 RESID 19 (L): H 7.458 7.458 7.688 -0.230 RESID 20 (L): HA 4.340 4.340 4.340 0.000 RESID 20 (L): H 8.655 8.655 7.923 0.732 RESID 21 (G): H 8.043 8.043 8.326 -0.283 RESID 22 (K): HA 4.396 4.396 4.772 -0.376 RESID 22 (K): H 8.871 8.871 8.890 -0.019 RESID 23 (C): HA 5.312 5.312 5.411 -0.099 RESID 23 (C): H 8.266 8.266 8.865 -0.599 RESID 24 (I): HA 4.281 4.281 4.319 -0.038 RESID 24 (I): H 9.056 9.056 9.050 0.006 RESID 25 (G): H 9.027 9.027 8.659 0.368 RESID 26 (E): HA 4.175 4.175 4.278 -0.103 RESID 26 (E): H 8.852 8.852 8.515 0.337 RESID 27 (E): HA 4.541 4.541 4.459 0.082 RESID 27 (E): H 7.744 7.744 7.993 -0.249 RESID 28 (C): HA 5.060 5.060 5.301 -0.241 RESID 28 (C): H 8.695 8.695 8.647 0.048 RESID 29 (K): HA 4.687 4.687 4.676 0.011 RESID 29 (K): H 9.518 9.518 8.944 0.574 RESID 30 (C): HA 5.711 5.711 5.568 0.143 RESID 30 (C): H 8.543 8.543 8.554 -0.011 RESID 31 (V): HA 4.954 4.954 4.714 0.240 RESID 31 (V): H 9.530 9.530 9.114 0.416 RESID 32 (P): HA 4.562 4.562 4.577 -0.015 N HA C CA CB H RESID 3 (A): ----- -0.206 ----- ----- ----- 0.318 RESID 4 (F): ----- 0.486 ----- ----- ----- 0.875 RESID 5 (C): ----- 0.112 ----- ----- ----- 0.029 RESID 6 (N): ----- -0.018 ----- ----- ----- 0.269 RESID 7 (L): ----- -0.093 ----- ----- ----- -0.013 RESID 8 (A): ----- 0.148 ----- ----- ----- 0.357 RESID 9 (R): ----- 0.009 ----- ----- ----- -0.757 RESID 10 (C): ----- 0.403 ----- ----- ----- 0.145 RESID 11 (E): ----- -0.124 ----- ----- ----- 0.708 RESID 12 (L): ----- 0.166 ----- ----- ----- -0.423 RESID 13 (S): ----- 0.023 ----- ----- ----- 0.175 RESID 14 (C): ----- 0.301 ----- ----- ----- -0.155 RESID 15 (R): ----- 0.233 ----- ----- ----- -0.087 RESID 16 (S): ----- 0.094 ----- ----- ----- -0.292 RESID 17 (L): ----- -0.108 ----- ----- ----- -0.196 RESID 18 (G): ----- ----- ----- ----- ----- 0.190 RESID 19 (L): ----- -0.436 ----- ----- ----- -0.230 RESID 20 (L): ----- 0.000 ----- ----- ----- 0.732 RESID 21 (G): ----- ----- ----- ----- ----- -0.283 RESID 22 (K): ----- -0.376 ----- ----- ----- -0.019 RESID 23 (C): ----- -0.099 ----- ----- ----- -0.599 RESID 24 (I): ----- -0.038 ----- ----- ----- 0.006 RESID 25 (G): ----- ----- ----- ----- ----- 0.368 RESID 26 (E): ----- -0.103 ----- ----- ----- 0.337 RESID 27 (E): ----- 0.082 ----- ----- ----- -0.249 RESID 28 (C): ----- -0.241 ----- ----- ----- 0.048 RESID 29 (K): ----- 0.011 ----- ----- ----- 0.574 RESID 30 (C): ----- 0.143 ----- ----- ----- -0.011 RESID 31 (V): ----- 0.240 ----- ----- ----- 0.416 RESID 32 (P): ----- -0.015 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 34 Average Difference: -0.048 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 30 Average Difference: -0.065 +/- 0.387 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.488 0.031 RESID 2 (S): H 8.633 8.633 8.936 -0.303 RESID 3 (A): HA 4.404 4.404 4.554 -0.150 RESID 3 (A): H 8.380 8.380 7.765 0.615 RESID 4 (F): HA 4.673 4.673 4.484 0.189 RESID 4 (F): H 8.061 8.061 7.776 0.285 RESID 5 (C): HA 4.419 4.419 4.272 0.147 RESID 5 (C): H 8.165 8.165 8.205 -0.040 RESID 6 (N): HA 4.827 4.827 4.766 0.061 RESID 6 (N): H 8.697 8.697 8.443 0.254 RESID 7 (L): HA 3.985 3.985 4.184 -0.199 RESID 7 (L): H 8.841 8.841 8.872 -0.031 RESID 8 (A): HA 4.143 4.143 4.012 0.131 RESID 8 (A): H 8.350 8.350 7.861 0.489 RESID 9 (R): HA 4.086 4.086 4.166 -0.080 RESID 9 (R): H 8.000 8.000 8.765 -0.765 RESID 10 (C): HA 4.652 4.652 4.113 0.539 RESID 10 (C): H 8.723 8.723 8.657 0.066 RESID 11 (E): HA 3.837 3.837 3.939 -0.102 RESID 11 (E): H 9.141 9.141 8.371 0.770 RESID 12 (L): HA 4.138 4.138 3.941 0.197 RESID 12 (L): H 7.836 7.836 8.316 -0.480 RESID 13 (S): HA 4.297 4.297 4.190 0.107 RESID 13 (S): H 8.436 8.436 8.173 0.263 RESID 14 (C): HA 4.522 4.522 4.190 0.332 RESID 14 (C): H 8.286 8.286 8.640 -0.354 RESID 15 (R): HA 4.483 4.483 4.337 0.146 RESID 15 (R): H 8.371 8.371 8.475 -0.104 RESID 16 (S): HA 4.401 4.401 4.295 0.106 RESID 16 (S): H 7.742 7.742 8.008 -0.266 RESID 17 (L): HA 4.577 4.577 4.458 0.119 RESID 17 (L): H 7.414 7.414 7.505 -0.091 RESID 18 (G): H 8.171 8.171 8.047 0.124 RESID 19 (L): HA 4.674 4.674 5.208 -0.534 RESID 19 (L): H 7.458 7.458 7.829 -0.371 RESID 20 (L): HA 4.340 4.340 4.578 -0.238 RESID 20 (L): H 8.655 8.655 7.500 1.155 RESID 21 (G): H 8.043 8.043 8.709 -0.666 RESID 22 (K): HA 4.396 4.396 4.672 -0.276 RESID 22 (K): H 8.871 8.871 8.857 0.014 RESID 23 (C): HA 5.312 5.312 4.898 0.414 RESID 23 (C): H 8.266 8.266 8.865 -0.599 RESID 24 (I): HA 4.281 4.281 4.366 -0.085 RESID 24 (I): H 9.056 9.056 9.145 -0.089 RESID 25 (G): H 9.027 9.027 8.788 0.239 RESID 26 (E): HA 4.175 4.175 4.497 -0.322 RESID 26 (E): H 8.852 8.852 8.616 0.236 RESID 27 (E): HA 4.541 4.541 5.167 -0.626 RESID 27 (E): H 7.744 7.744 8.077 -0.333 RESID 28 (C): HA 5.060 5.060 5.297 -0.237 RESID 28 (C): H 8.695 8.695 8.467 0.228 RESID 29 (K): HA 4.687 4.687 4.843 -0.156 RESID 29 (K): H 9.518 9.518 9.115 0.403 RESID 30 (C): HA 5.711 5.711 5.530 0.181 RESID 30 (C): H 8.543 8.543 8.521 0.022 RESID 31 (V): HA 4.954 4.954 4.606 0.348 RESID 31 (V): H 9.530 9.530 9.114 0.416 RESID 32 (P): HA 4.562 4.562 4.639 -0.077 N HA C CA CB H RESID 3 (A): ----- -0.150 ----- ----- ----- 0.615 RESID 4 (F): ----- 0.189 ----- ----- ----- 0.285 RESID 5 (C): ----- 0.147 ----- ----- ----- -0.040 RESID 6 (N): ----- 0.061 ----- ----- ----- 0.254 RESID 7 (L): ----- -0.199 ----- ----- ----- -0.031 RESID 8 (A): ----- 0.131 ----- ----- ----- 0.489 RESID 9 (R): ----- -0.080 ----- ----- ----- -0.765 RESID 10 (C): ----- 0.539 ----- ----- ----- 0.066 RESID 11 (E): ----- -0.102 ----- ----- ----- 0.770 RESID 12 (L): ----- 0.197 ----- ----- ----- -0.480 RESID 13 (S): ----- 0.107 ----- ----- ----- 0.263 RESID 14 (C): ----- 0.332 ----- ----- ----- -0.354 RESID 15 (R): ----- 0.146 ----- ----- ----- -0.104 RESID 16 (S): ----- 0.106 ----- ----- ----- -0.266 RESID 17 (L): ----- 0.119 ----- ----- ----- -0.091 RESID 18 (G): ----- ----- ----- ----- ----- 0.124 RESID 19 (L): ----- -0.534 ----- ----- ----- -0.371 RESID 20 (L): ----- -0.238 ----- ----- ----- 1.155 RESID 21 (G): ----- ----- ----- ----- ----- -0.666 RESID 22 (K): ----- -0.276 ----- ----- ----- 0.014 RESID 23 (C): ----- 0.414 ----- ----- ----- -0.599 RESID 24 (I): ----- -0.085 ----- ----- ----- -0.089 RESID 25 (G): ----- ----- ----- ----- ----- 0.239 RESID 26 (E): ----- -0.322 ----- ----- ----- 0.236 RESID 27 (E): ----- -0.626 ----- ----- ----- -0.333 RESID 28 (C): ----- -0.237 ----- ----- ----- 0.228 RESID 29 (K): ----- -0.156 ----- ----- ----- 0.403 RESID 30 (C): ----- 0.181 ----- ----- ----- 0.022 RESID 31 (V): ----- 0.348 ----- ----- ----- 0.416 RESID 32 (P): ----- -0.077 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 34 Average Difference: -0.014 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 30 Average Difference: -0.036 +/- 0.433 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.034 0.485 RESID 2 (S): H 8.633 8.633 8.718 -0.085 RESID 3 (A): HA 4.404 4.404 4.392 0.012 RESID 3 (A): H 8.380 8.380 8.279 0.101 RESID 4 (F): HA 4.673 4.673 4.113 0.560 RESID 4 (F): H 8.061 8.061 8.266 -0.205 RESID 5 (C): HA 4.419 4.419 4.419 0.000 RESID 5 (C): H 8.165 8.165 8.316 -0.151 RESID 6 (N): HA 4.827 4.827 4.726 0.101 RESID 6 (N): H 8.697 8.697 8.023 0.674 RESID 7 (L): HA 3.985 3.985 4.053 -0.068 RESID 7 (L): H 8.841 8.841 8.808 0.033 RESID 8 (A): HA 4.143 4.143 4.026 0.117 RESID 8 (A): H 8.350 8.350 8.226 0.124 RESID 9 (R): HA 4.086 4.086 3.908 0.178 RESID 9 (R): H 8.000 8.000 8.408 -0.408 RESID 10 (C): HA 4.652 4.652 4.312 0.340 RESID 10 (C): H 8.723 8.723 8.652 0.071 RESID 11 (E): HA 3.837 3.837 3.984 -0.147 RESID 11 (E): H 9.141 9.141 8.447 0.694 RESID 12 (L): HA 4.138 4.138 4.000 0.138 RESID 12 (L): H 7.836 7.836 7.624 0.212 RESID 13 (S): HA 4.297 4.297 4.379 -0.082 RESID 13 (S): H 8.436 8.436 8.038 0.398 RESID 14 (C): HA 4.522 4.522 4.319 0.203 RESID 14 (C): H 8.286 8.286 8.585 -0.299 RESID 15 (R): HA 4.483 4.483 4.068 0.415 RESID 15 (R): H 8.371 8.371 8.229 0.142 RESID 16 (S): HA 4.401 4.401 4.273 0.128 RESID 16 (S): H 7.742 7.742 7.681 0.061 RESID 17 (L): HA 4.577 4.577 4.525 0.052 RESID 17 (L): H 7.414 7.414 7.422 -0.008 RESID 18 (G): H 8.171 8.171 8.241 -0.070 RESID 19 (L): HA 4.674 4.674 5.146 -0.472 RESID 19 (L): H 7.458 7.458 7.871 -0.413 RESID 20 (L): HA 4.340 4.340 4.913 -0.573 RESID 20 (L): H 8.655 8.655 7.730 0.925 RESID 21 (G): H 8.043 8.043 9.224 -1.181 RESID 22 (K): HA 4.396 4.396 4.668 -0.272 RESID 22 (K): H 8.871 8.871 8.550 0.321 RESID 23 (C): HA 5.312 5.312 5.629 -0.317 RESID 23 (C): H 8.266 8.266 8.360 -0.094 RESID 24 (I): HA 4.281 4.281 4.428 -0.147 RESID 24 (I): H 9.056 9.056 9.036 0.020 RESID 25 (G): H 9.027 9.027 8.786 0.241 RESID 26 (E): HA 4.175 4.175 4.441 -0.266 RESID 26 (E): H 8.852 8.852 8.423 0.429 RESID 27 (E): HA 4.541 4.541 4.763 -0.222 RESID 27 (E): H 7.744 7.744 8.284 -0.540 RESID 28 (C): HA 5.060 5.060 5.029 0.031 RESID 28 (C): H 8.695 8.695 8.320 0.375 RESID 29 (K): HA 4.687 4.687 4.726 -0.039 RESID 29 (K): H 9.518 9.518 8.643 0.875 RESID 30 (C): HA 5.711 5.711 5.505 0.206 RESID 30 (C): H 8.543 8.543 8.692 -0.149 RESID 31 (V): HA 4.954 4.954 4.770 0.184 RESID 31 (V): H 9.530 9.530 9.165 0.365 RESID 32 (P): HA 4.562 4.562 4.274 0.288 N HA C CA CB H RESID 3 (A): ----- 0.012 ----- ----- ----- 0.101 RESID 4 (F): ----- 0.560 ----- ----- ----- -0.205 RESID 5 (C): ----- 0.000 ----- ----- ----- -0.151 RESID 6 (N): ----- 0.101 ----- ----- ----- 0.674 RESID 7 (L): ----- -0.068 ----- ----- ----- 0.033 RESID 8 (A): ----- 0.117 ----- ----- ----- 0.124 RESID 9 (R): ----- 0.178 ----- ----- ----- -0.408 RESID 10 (C): ----- 0.340 ----- ----- ----- 0.071 RESID 11 (E): ----- -0.147 ----- ----- ----- 0.694 RESID 12 (L): ----- 0.138 ----- ----- ----- 0.212 RESID 13 (S): ----- -0.082 ----- ----- ----- 0.398 RESID 14 (C): ----- 0.203 ----- ----- ----- -0.299 RESID 15 (R): ----- 0.415 ----- ----- ----- 0.142 RESID 16 (S): ----- 0.128 ----- ----- ----- 0.061 RESID 17 (L): ----- 0.052 ----- ----- ----- -0.008 RESID 18 (G): ----- ----- ----- ----- ----- -0.070 RESID 19 (L): ----- -0.472 ----- ----- ----- -0.413 RESID 20 (L): ----- -0.573 ----- ----- ----- 0.925 RESID 21 (G): ----- ----- ----- ----- ----- -1.181 RESID 22 (K): ----- -0.272 ----- ----- ----- 0.321 RESID 23 (C): ----- -0.317 ----- ----- ----- -0.094 RESID 24 (I): ----- -0.147 ----- ----- ----- 0.020 RESID 25 (G): ----- ----- ----- ----- ----- 0.241 RESID 26 (E): ----- -0.266 ----- ----- ----- 0.429 RESID 27 (E): ----- -0.222 ----- ----- ----- -0.540 RESID 28 (C): ----- 0.031 ----- ----- ----- 0.375 RESID 29 (K): ----- -0.039 ----- ----- ----- 0.875 RESID 30 (C): ----- 0.206 ----- ----- ----- -0.149 RESID 31 (V): ----- 0.184 ----- ----- ----- 0.365 RESID 32 (P): ----- 0.288 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 34 Average Difference: -0.049 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 30 Average Difference: -0.082 +/- 0.434 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.519 4.519 4.358 0.161 RESID 2 (S): H 8.633 8.633 8.394 0.239 RESID 3 (A): HA 4.404 4.404 4.464 -0.060 RESID 3 (A): H 8.380 8.380 8.279 0.101 RESID 4 (F): HA 4.673 4.673 4.235 0.438 RESID 4 (F): H 8.061 8.061 8.158 -0.097 RESID 5 (C): HA 4.419 4.419 4.368 0.051 RESID 5 (C): H 8.165 8.165 8.003 0.162 RESID 6 (N): HA 4.827 4.827 4.957 -0.130 RESID 6 (N): H 8.697 8.697 7.986 0.711 RESID 7 (L): HA 3.985 3.985 4.054 -0.069 RESID 7 (L): H 8.841 8.841 8.834 0.007 RESID 8 (A): HA 4.143 4.143 4.023 0.120 RESID 8 (A): H 8.350 8.350 8.138 0.212 RESID 9 (R): HA 4.086 4.086 4.087 -0.001 RESID 9 (R): H 8.000 8.000 7.962 0.038 RESID 10 (C): HA 4.652 4.652 4.320 0.332 RESID 10 (C): H 8.723 8.723 8.604 0.119 RESID 11 (E): HA 3.837 3.837 4.059 -0.222 RESID 11 (E): H 9.141 9.141 8.580 0.561 RESID 12 (L): HA 4.138 4.138 4.157 -0.019 RESID 12 (L): H 7.836 7.836 7.614 0.222 RESID 13 (S): HA 4.297 4.297 4.143 0.154 RESID 13 (S): H 8.436 8.436 8.102 0.334 RESID 14 (C): HA 4.522 4.522 4.309 0.213 RESID 14 (C): H 8.286 8.286 8.405 -0.119 RESID 15 (R): HA 4.483 4.483 4.116 0.367 RESID 15 (R): H 8.371 8.371 8.337 0.034 RESID 16 (S): HA 4.401 4.401 4.366 0.035 RESID 16 (S): H 7.742 7.742 7.701 0.041 RESID 17 (L): HA 4.577 4.577 4.703 -0.126 RESID 17 (L): H 7.414 7.414 7.879 -0.465 RESID 18 (G): H 8.171 8.171 7.731 0.440 RESID 19 (L): HA 4.674 4.674 4.333 0.341 RESID 19 (L): H 7.458 7.458 7.565 -0.107 RESID 20 (L): HA 4.340 4.340 4.852 -0.512 RESID 20 (L): H 8.655 8.655 7.830 0.825 RESID 21 (G): H 8.043 8.043 9.276 -1.233 RESID 22 (K): HA 4.396 4.396 4.668 -0.272 RESID 22 (K): H 8.871 8.871 8.582 0.289 RESID 23 (C): HA 5.312 5.312 5.494 -0.182 RESID 23 (C): H 8.266 8.266 8.630 -0.364 RESID 24 (I): HA 4.281 4.281 4.373 -0.092 RESID 24 (I): H 9.056 9.056 8.976 0.080 RESID 25 (G): H 9.027 9.027 8.792 0.235 RESID 26 (E): HA 4.175 4.175 4.333 -0.158 RESID 26 (E): H 8.852 8.852 8.433 0.419 RESID 27 (E): HA 4.541 4.541 4.735 -0.194 RESID 27 (E): H 7.744 7.744 8.081 -0.337 RESID 28 (C): HA 5.060 5.060 4.919 0.141 RESID 28 (C): H 8.695 8.695 8.721 -0.026 RESID 29 (K): HA 4.687 4.687 4.695 -0.008 RESID 29 (K): H 9.518 9.518 8.997 0.521 RESID 30 (C): HA 5.711 5.711 5.349 0.362 RESID 30 (C): H 8.543 8.543 8.702 -0.159 RESID 31 (V): HA 4.954 4.954 4.791 0.163 RESID 31 (V): H 9.530 9.530 9.128 0.402 RESID 32 (P): HA 4.562 4.562 4.355 0.207 N HA C CA CB H RESID 3 (A): ----- -0.060 ----- ----- ----- 0.101 RESID 4 (F): ----- 0.438 ----- ----- ----- -0.097 RESID 5 (C): ----- 0.051 ----- ----- ----- 0.162 RESID 6 (N): ----- -0.130 ----- ----- ----- 0.711 RESID 7 (L): ----- -0.069 ----- ----- ----- 0.007 RESID 8 (A): ----- 0.120 ----- ----- ----- 0.212 RESID 9 (R): ----- -0.001 ----- ----- ----- 0.038 RESID 10 (C): ----- 0.332 ----- ----- ----- 0.119 RESID 11 (E): ----- -0.222 ----- ----- ----- 0.561 RESID 12 (L): ----- -0.019 ----- ----- ----- 0.222 RESID 13 (S): ----- 0.154 ----- ----- ----- 0.334 RESID 14 (C): ----- 0.213 ----- ----- ----- -0.119 RESID 15 (R): ----- 0.367 ----- ----- ----- 0.034 RESID 16 (S): ----- 0.035 ----- ----- ----- 0.041 RESID 17 (L): ----- -0.126 ----- ----- ----- -0.465 RESID 18 (G): ----- ----- ----- ----- ----- 0.440 RESID 19 (L): ----- 0.341 ----- ----- ----- -0.107 RESID 20 (L): ----- -0.512 ----- ----- ----- 0.825 RESID 21 (G): ----- ----- ----- ----- ----- -1.233 RESID 22 (K): ----- -0.272 ----- ----- ----- 0.289 RESID 23 (C): ----- -0.182 ----- ----- ----- -0.364 RESID 24 (I): ----- -0.092 ----- ----- ----- 0.080 RESID 25 (G): ----- ----- ----- ----- ----- 0.235 RESID 26 (E): ----- -0.158 ----- ----- ----- 0.419 RESID 27 (E): ----- -0.194 ----- ----- ----- -0.337 RESID 28 (C): ----- 0.141 ----- ----- ----- -0.026 RESID 29 (K): ----- -0.008 ----- ----- ----- 0.521 RESID 30 (C): ----- 0.362 ----- ----- ----- -0.159 RESID 31 (V): ----- 0.163 ----- ----- ----- 0.402 RESID 32 (P): ----- 0.207 ----- ----- ----- ----- 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: 34 Average Difference: -0.050 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 30 Average Difference: -0.103 +/- 0.394 ppm