For BMRB entry 25516: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.694 -0.537 RESID 2 (H): H 8.567 8.567 8.513 0.054 RESID 3 (C): HA 4.264 4.264 4.722 -0.458 RESID 3 (C): H 7.901 7.901 7.748 0.153 RESID 4 (S): HA 3.996 3.996 4.345 -0.349 RESID 4 (S): CA 59.701 59.701 58.952 0.749 RESID 4 (S): CB 62.904 62.904 63.337 -0.432 RESID 4 (S): H 7.625 7.625 7.992 -0.367 RESID 5 (D): HA 4.786 4.786 4.858 -0.072 RESID 5 (D): H 7.500 7.500 7.345 0.155 RESID 6 (P): HA 4.070 4.070 4.302 -0.232 RESID 6 (P): CA 64.972 64.972 65.058 -0.086 RESID 7 (R): HA 3.914 3.914 4.335 -0.421 RESID 7 (R): H 7.791 7.791 8.682 -0.891 RESID 8 (F): HA 4.014 4.014 4.237 -0.223 RESID 8 (F): CB 39.153 39.153 38.832 0.321 RESID 8 (F): H 7.691 7.691 8.550 -0.859 RESID 9 (N): HA 4.153 4.153 4.283 -0.130 RESID 9 (N): H 8.578 8.578 7.939 0.639 RESID 10 (Y): HA 3.752 3.752 4.268 -0.516 RESID 10 (Y): H 7.664 7.664 7.446 0.218 RESID 11 (D): HA 3.988 3.988 4.104 -0.116 RESID 11 (D): H 7.710 7.710 8.469 -0.759 RESID 12 (H): HA 4.994 4.994 5.049 -0.055 RESID 12 (H): CB 27.882 27.882 29.032 -1.150 RESID 12 (H): H 7.287 7.287 8.102 -0.815 RESID 13 (P): HA 4.187 4.187 4.465 -0.278 RESID 14 (E): HA 3.983 3.983 4.073 -0.090 RESID 14 (E): CA 58.408 58.408 58.769 -0.361 RESID 14 (E): CB 27.347 27.347 27.781 -0.434 RESID 14 (E): H 9.338 9.338 8.652 0.686 RESID 15 (I): HA 3.983 3.983 3.853 0.130 RESID 15 (I): H 7.160 7.160 7.751 -0.591 RESID 16 (C): HA 4.727 4.727 4.461 0.266 RESID 16 (C): H 8.042 8.042 7.657 0.385 RESID 17 (G): CA 46.446 46.446 46.327 0.119 RESID 17 (G): H 8.191 8.191 8.491 -0.300 RESID 18 (G): H 8.150 8.150 8.130 0.020 RESID 19 (A): HA 4.080 4.080 4.594 -0.514 RESID 19 (A): CB 19.393 19.393 20.617 -1.224 RESID 19 (A): H 7.782 7.782 7.630 0.152 RESID 20 (A): HA 3.994 3.994 4.173 -0.179 RESID 20 (A): H 8.238 8.238 8.634 -0.396 RESID 21 (G): H 8.180 8.180 8.285 -0.105 N HA C CA CB H RESID 3 (C): ----- -0.458 ----- ----- ----- 0.153 RESID 4 (S): ----- -0.349 ----- 0.749 -0.432 -0.367 RESID 5 (D): ----- -0.072 ----- ----- ----- 0.155 RESID 6 (P): ----- -0.232 ----- -0.086 ----- ----- RESID 7 (R): ----- -0.421 ----- ----- ----- -0.891 RESID 8 (F): ----- -0.223 ----- ----- 0.321 -0.859 RESID 9 (N): ----- -0.130 ----- ----- ----- 0.639 RESID 10 (Y): ----- -0.516 ----- ----- ----- 0.218 RESID 11 (D): ----- -0.116 ----- ----- ----- -0.759 RESID 12 (H): ----- -0.055 ----- ----- -1.150 -0.815 RESID 13 (P): ----- -0.278 ----- ----- ----- ----- RESID 14 (E): ----- -0.090 ----- -0.361 -0.434 0.686 RESID 15 (I): ----- 0.130 ----- ----- ----- -0.591 RESID 16 (C): ----- 0.266 ----- ----- ----- 0.385 RESID 17 (G): ----- ----- ----- 0.119 ----- -0.300 RESID 18 (G): ----- ----- ----- ----- ----- 0.020 RESID 19 (A): ----- -0.514 ----- ----- -1.224 0.152 RESID 20 (A): ----- -0.179 ----- ----- ----- -0.396 RESID 21 (G): ----- ----- ----- ----- ----- -0.105 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 23 Average Difference: 0.175 +/- 0.242 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: 0.422 ppm Count: 4 Average Difference: -0.105 +/- 0.472 ppm DATA CS_STAT_INFO CB RMS: 0.812 ppm Count: 5 Average Difference: 0.584 +/- 0.631 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 18 Average Difference: 0.146 +/- 0.502 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.760 -0.603 RESID 2 (H): H 8.567 8.567 8.248 0.319 RESID 3 (C): HA 4.264 4.264 4.875 -0.611 RESID 3 (C): H 7.901 7.901 7.990 -0.089 RESID 4 (S): HA 3.996 3.996 4.505 -0.509 RESID 4 (S): CA 59.701 59.701 59.845 -0.144 RESID 4 (S): CB 62.904 62.904 63.436 -0.532 RESID 4 (S): H 7.625 7.625 7.922 -0.297 RESID 5 (D): HA 4.786 4.786 4.961 -0.175 RESID 5 (D): H 7.500 7.500 7.715 -0.215 RESID 6 (P): HA 4.070 4.070 4.294 -0.224 RESID 6 (P): CA 64.972 64.972 65.069 -0.097 RESID 7 (R): HA 3.914 3.914 4.207 -0.293 RESID 7 (R): H 7.791 7.791 8.843 -1.052 RESID 8 (F): HA 4.014 4.014 4.297 -0.283 RESID 8 (F): CB 39.153 39.153 38.763 0.390 RESID 8 (F): H 7.691 7.691 9.084 -1.393 RESID 9 (N): HA 4.153 4.153 4.339 -0.186 RESID 9 (N): H 8.578 8.578 7.871 0.707 RESID 10 (Y): HA 3.752 3.752 4.294 -0.542 RESID 10 (Y): H 7.664 7.664 8.227 -0.563 RESID 11 (D): HA 3.988 3.988 4.232 -0.244 RESID 11 (D): H 7.710 7.710 8.454 -0.744 RESID 12 (H): HA 4.994 4.994 4.887 0.107 RESID 12 (H): CB 27.882 27.882 31.276 -3.394 RESID 12 (H): H 7.287 7.287 7.610 -0.323 RESID 13 (P): HA 4.187 4.187 4.589 -0.402 RESID 14 (E): HA 3.983 3.983 4.100 -0.117 RESID 14 (E): CA 58.408 58.408 58.365 0.043 RESID 14 (E): CB 27.347 27.347 27.800 -0.453 RESID 14 (E): H 9.338 9.338 8.596 0.742 RESID 15 (I): HA 3.983 3.983 3.869 0.114 RESID 15 (I): H 7.160 7.160 7.987 -0.827 RESID 16 (C): HA 4.727 4.727 4.569 0.158 RESID 16 (C): H 8.042 8.042 7.532 0.510 RESID 17 (G): CA 46.446 46.446 46.278 0.168 RESID 17 (G): H 8.191 8.191 7.999 0.192 RESID 18 (G): H 8.150 8.150 8.508 -0.358 RESID 19 (A): HA 4.080 4.080 4.349 -0.269 RESID 19 (A): CB 19.393 19.393 19.358 0.035 RESID 19 (A): H 7.782 7.782 7.605 0.177 RESID 20 (A): HA 3.994 3.994 4.351 -0.357 RESID 20 (A): H 8.238 8.238 8.746 -0.508 RESID 21 (G): H 8.180 8.180 7.899 0.281 N HA C CA CB H RESID 3 (C): ----- -0.611 ----- ----- ----- -0.089 RESID 4 (S): ----- -0.509 ----- -0.144 -0.532 -0.297 RESID 5 (D): ----- -0.175 ----- ----- ----- -0.215 RESID 6 (P): ----- -0.224 ----- -0.097 ----- ----- RESID 7 (R): ----- -0.293 ----- ----- ----- -1.052 RESID 8 (F): ----- -0.283 ----- ----- 0.390 -1.393 RESID 9 (N): ----- -0.186 ----- ----- ----- 0.707 RESID 10 (Y): ----- -0.542 ----- ----- ----- -0.563 RESID 11 (D): ----- -0.244 ----- ----- ----- -0.744 RESID 12 (H): ----- 0.107 ----- ----- -3.394 -0.323 RESID 13 (P): ----- -0.402 ----- ----- ----- ----- RESID 14 (E): ----- -0.117 ----- 0.043 -0.453 0.742 RESID 15 (I): ----- 0.114 ----- ----- ----- -0.827 RESID 16 (C): ----- 0.158 ----- ----- ----- 0.510 RESID 17 (G): ----- ----- ----- 0.168 ----- 0.192 RESID 18 (G): ----- ----- ----- ----- ----- -0.358 RESID 19 (A): ----- -0.269 ----- ----- 0.035 0.177 RESID 20 (A): ----- -0.357 ----- ----- ----- -0.508 RESID 21 (G): ----- ----- ----- ----- ----- 0.281 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 23 Average Difference: 0.209 +/- 0.261 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: 0.123 ppm Count: 4 Average Difference: 0.007 +/- 0.141 ppm DATA CS_STAT_INFO CB RMS: 1.559 ppm Count: 5 Average Difference: 0.791 +/- 1.503 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 18 Average Difference: 0.191 +/- 0.601 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.679 -0.522 RESID 2 (H): H 8.567 8.567 7.950 0.617 RESID 3 (C): HA 4.264 4.264 4.512 -0.248 RESID 3 (C): H 7.901 7.901 7.478 0.423 RESID 4 (S): HA 3.996 3.996 4.360 -0.364 RESID 4 (S): CA 59.701 59.701 59.250 0.451 RESID 4 (S): CB 62.904 62.904 61.410 1.494 RESID 4 (S): H 7.625 7.625 8.219 -0.594 RESID 5 (D): HA 4.786 4.786 4.896 -0.110 RESID 5 (D): H 7.500 7.500 8.040 -0.540 RESID 6 (P): HA 4.070 4.070 4.502 -0.432 RESID 6 (P): CA 64.972 64.972 64.847 0.124 RESID 7 (R): HA 3.914 3.914 4.166 -0.252 RESID 7 (R): H 7.791 7.791 8.449 -0.658 RESID 8 (F): HA 4.014 4.014 5.142 -1.128 RESID 8 (F): CB 39.153 39.153 39.115 0.038 RESID 8 (F): H 7.691 7.691 7.915 -0.224 RESID 9 (N): HA 4.153 4.153 4.441 -0.288 RESID 9 (N): H 8.578 8.578 8.216 0.362 RESID 10 (Y): HA 3.752 3.752 4.430 -0.678 RESID 10 (Y): H 7.664 7.664 7.672 -0.008 RESID 11 (D): HA 3.988 3.988 4.068 -0.080 RESID 11 (D): H 7.710 7.710 8.380 -0.670 RESID 12 (H): HA 4.994 4.994 4.774 0.220 RESID 12 (H): CB 27.882 27.882 29.736 -1.854 RESID 12 (H): H 7.287 7.287 7.842 -0.555 RESID 13 (P): HA 4.187 4.187 4.213 -0.026 RESID 14 (E): HA 3.983 3.983 4.014 -0.031 RESID 14 (E): CA 58.408 58.408 59.554 -1.146 RESID 14 (E): CB 27.347 27.347 28.197 -0.850 RESID 14 (E): H 9.338 9.338 8.760 0.578 RESID 15 (I): HA 3.983 3.983 3.854 0.129 RESID 15 (I): H 7.160 7.160 7.454 -0.294 RESID 16 (C): HA 4.727 4.727 4.346 0.381 RESID 16 (C): H 8.042 8.042 7.666 0.376 RESID 17 (G): CA 46.446 46.446 46.757 -0.311 RESID 17 (G): H 8.191 8.191 8.828 -0.637 RESID 18 (G): H 8.150 8.150 8.330 -0.180 RESID 19 (A): HA 4.080 4.080 4.419 -0.339 RESID 19 (A): CB 19.393 19.393 19.525 -0.132 RESID 19 (A): H 7.782 7.782 7.701 0.081 RESID 20 (A): HA 3.994 3.994 4.048 -0.054 RESID 20 (A): H 8.238 8.238 8.515 -0.277 RESID 21 (G): H 8.180 8.180 8.380 -0.200 N HA C CA CB H RESID 3 (C): ----- -0.248 ----- ----- ----- 0.423 RESID 4 (S): ----- -0.364 ----- 0.451 1.494 -0.594 RESID 5 (D): ----- -0.110 ----- ----- ----- -0.540 RESID 6 (P): ----- -0.432 ----- 0.124 ----- ----- RESID 7 (R): ----- -0.252 ----- ----- ----- -0.658 RESID 8 (F): ----- -1.128 ----- ----- 0.038 -0.224 RESID 9 (N): ----- -0.288 ----- ----- ----- 0.362 RESID 10 (Y): ----- -0.678 ----- ----- ----- -0.008 RESID 11 (D): ----- -0.080 ----- ----- ----- -0.670 RESID 12 (H): ----- 0.220 ----- ----- -1.854 -0.555 RESID 13 (P): ----- -0.026 ----- ----- ----- ----- RESID 14 (E): ----- -0.031 ----- -1.146 -0.850 0.578 RESID 15 (I): ----- 0.129 ----- ----- ----- -0.294 RESID 16 (C): ----- 0.381 ----- ----- ----- 0.376 RESID 17 (G): ----- ----- ----- -0.311 ----- -0.637 RESID 18 (G): ----- ----- ----- ----- ----- -0.180 RESID 19 (A): ----- -0.339 ----- ----- -0.132 0.081 RESID 20 (A): ----- -0.054 ----- ----- ----- -0.277 RESID 21 (G): ----- ----- ----- ----- ----- -0.200 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: 23 Average Difference: 0.202 +/- 0.334 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: 0.638 ppm Count: 4 Average Difference: 0.220 +/- 0.691 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 5 Average Difference: 0.261 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 18 Average Difference: 0.133 +/- 0.446 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.734 -0.577 RESID 2 (H): H 8.567 8.567 8.445 0.122 RESID 3 (C): HA 4.264 4.264 4.623 -0.359 RESID 3 (C): H 7.901 7.901 8.574 -0.673 RESID 4 (S): HA 3.996 3.996 4.355 -0.359 RESID 4 (S): CA 59.701 59.701 59.879 -0.178 RESID 4 (S): CB 62.904 62.904 63.419 -0.515 RESID 4 (S): H 7.625 7.625 7.960 -0.335 RESID 5 (D): HA 4.786 4.786 4.872 -0.086 RESID 5 (D): H 7.500 7.500 7.407 0.093 RESID 6 (P): HA 4.070 4.070 4.253 -0.183 RESID 6 (P): CA 64.972 64.972 65.221 -0.249 RESID 7 (R): HA 3.914 3.914 4.203 -0.289 RESID 7 (R): H 7.791 7.791 7.852 -0.061 RESID 8 (F): HA 4.014 4.014 4.296 -0.282 RESID 8 (F): CB 39.153 39.153 39.058 0.095 RESID 8 (F): H 7.691 7.691 8.090 -0.399 RESID 9 (N): HA 4.153 4.153 4.300 -0.147 RESID 9 (N): H 8.578 8.578 7.904 0.674 RESID 10 (Y): HA 3.752 3.752 4.341 -0.589 RESID 10 (Y): H 7.664 7.664 7.441 0.223 RESID 11 (D): HA 3.988 3.988 4.066 -0.078 RESID 11 (D): H 7.710 7.710 8.330 -0.620 RESID 12 (H): HA 4.994 4.994 4.984 0.010 RESID 12 (H): CB 27.882 27.882 29.196 -1.314 RESID 12 (H): H 7.287 7.287 8.133 -0.846 RESID 13 (P): HA 4.187 4.187 4.321 -0.134 RESID 14 (E): HA 3.983 3.983 4.012 -0.029 RESID 14 (E): CA 58.408 58.408 59.041 -0.633 RESID 14 (E): CB 27.347 27.347 27.849 -0.502 RESID 14 (E): H 9.338 9.338 8.579 0.759 RESID 15 (I): HA 3.983 3.983 3.845 0.138 RESID 15 (I): H 7.160 7.160 7.794 -0.634 RESID 16 (C): HA 4.727 4.727 4.414 0.313 RESID 16 (C): H 8.042 8.042 7.743 0.299 RESID 17 (G): CA 46.446 46.446 46.582 -0.136 RESID 17 (G): H 8.191 8.191 8.602 -0.411 RESID 18 (G): H 8.150 8.150 8.307 -0.157 RESID 19 (A): HA 4.080 4.080 4.492 -0.411 RESID 19 (A): CB 19.393 19.393 19.285 0.108 RESID 19 (A): H 7.782 7.782 7.730 0.052 RESID 20 (A): HA 3.994 3.994 4.132 -0.138 RESID 20 (A): H 8.238 8.238 8.767 -0.529 RESID 21 (G): H 8.180 8.180 8.357 -0.177 N HA C CA CB H RESID 3 (C): ----- -0.359 ----- ----- ----- -0.673 RESID 4 (S): ----- -0.359 ----- -0.178 -0.515 -0.335 RESID 5 (D): ----- -0.086 ----- ----- ----- 0.093 RESID 6 (P): ----- -0.183 ----- -0.249 ----- ----- RESID 7 (R): ----- -0.289 ----- ----- ----- -0.061 RESID 8 (F): ----- -0.282 ----- ----- 0.095 -0.399 RESID 9 (N): ----- -0.147 ----- ----- ----- 0.674 RESID 10 (Y): ----- -0.589 ----- ----- ----- 0.223 RESID 11 (D): ----- -0.078 ----- ----- ----- -0.620 RESID 12 (H): ----- 0.010 ----- ----- -1.314 -0.846 RESID 13 (P): ----- -0.134 ----- ----- ----- ----- RESID 14 (E): ----- -0.029 ----- -0.633 -0.502 0.759 RESID 15 (I): ----- 0.138 ----- ----- ----- -0.634 RESID 16 (C): ----- 0.313 ----- ----- ----- 0.299 RESID 17 (G): ----- ----- ----- -0.136 ----- -0.411 RESID 18 (G): ----- ----- ----- ----- ----- -0.157 RESID 19 (A): ----- -0.411 ----- ----- 0.108 0.052 RESID 20 (A): ----- -0.138 ----- ----- ----- -0.529 RESID 21 (G): ----- ----- ----- ----- ----- -0.177 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 23 Average Difference: 0.146 +/- 0.261 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: 0.358 ppm Count: 4 Average Difference: 0.299 +/- 0.227 ppm DATA CS_STAT_INFO CB RMS: 0.673 ppm Count: 5 Average Difference: 0.426 +/- 0.583 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 18 Average Difference: 0.146 +/- 0.457 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.602 -0.445 RESID 2 (H): H 8.567 8.567 8.442 0.125 RESID 3 (C): HA 4.264 4.264 4.567 -0.303 RESID 3 (C): H 7.901 7.901 8.065 -0.164 RESID 4 (S): HA 3.996 3.996 4.266 -0.270 RESID 4 (S): CA 59.701 59.701 60.315 -0.614 RESID 4 (S): CB 62.904 62.904 63.304 -0.400 RESID 4 (S): H 7.625 7.625 7.832 -0.207 RESID 5 (D): HA 4.786 4.786 4.993 -0.207 RESID 5 (D): H 7.500 7.500 7.736 -0.236 RESID 6 (P): HA 4.070 4.070 4.503 -0.433 RESID 6 (P): CA 64.972 64.972 64.801 0.171 RESID 7 (R): HA 3.914 3.914 4.125 -0.211 RESID 7 (R): H 7.791 7.791 8.610 -0.819 RESID 8 (F): HA 4.014 4.014 4.773 -0.759 RESID 8 (F): CB 39.153 39.153 38.682 0.471 RESID 8 (F): H 7.691 7.691 7.802 -0.111 RESID 9 (N): HA 4.153 4.153 4.313 -0.160 RESID 9 (N): H 8.578 8.578 7.621 0.957 RESID 10 (Y): HA 3.752 3.752 4.292 -0.540 RESID 10 (Y): H 7.664 7.664 7.646 0.018 RESID 11 (D): HA 3.988 3.988 4.082 -0.094 RESID 11 (D): H 7.710 7.710 7.884 -0.174 RESID 12 (H): HA 4.994 4.994 4.860 0.134 RESID 12 (H): CB 27.882 27.882 29.948 -2.066 RESID 12 (H): H 7.287 7.287 7.593 -0.306 RESID 13 (P): HA 4.187 4.187 4.464 -0.277 RESID 14 (E): HA 3.983 3.983 4.083 -0.101 RESID 14 (E): CA 58.408 58.408 58.361 0.047 RESID 14 (E): CB 27.347 27.347 27.406 -0.059 RESID 14 (E): H 9.338 9.338 8.541 0.797 RESID 15 (I): HA 3.983 3.983 3.837 0.146 RESID 15 (I): H 7.160 7.160 8.050 -0.890 RESID 16 (C): HA 4.727 4.727 4.739 -0.012 RESID 16 (C): H 8.042 8.042 7.680 0.362 RESID 17 (G): CA 46.446 46.446 45.980 0.466 RESID 17 (G): H 8.191 8.191 8.289 -0.098 RESID 18 (G): H 8.150 8.150 7.308 0.842 RESID 19 (A): HA 4.080 4.080 3.889 0.191 RESID 19 (A): CB 19.393 19.393 17.865 1.528 RESID 19 (A): H 7.782 7.782 9.530 -1.748 RESID 20 (A): HA 3.994 3.994 3.946 0.048 RESID 20 (A): H 8.238 8.238 8.368 -0.130 RESID 21 (G): H 8.180 8.180 8.346 -0.166 N HA C CA CB H RESID 3 (C): ----- -0.303 ----- ----- ----- -0.164 RESID 4 (S): ----- -0.270 ----- -0.614 -0.400 -0.207 RESID 5 (D): ----- -0.207 ----- ----- ----- -0.236 RESID 6 (P): ----- -0.433 ----- 0.171 ----- ----- RESID 7 (R): ----- -0.211 ----- ----- ----- -0.819 RESID 8 (F): ----- -0.759 ----- ----- 0.471 -0.111 RESID 9 (N): ----- -0.160 ----- ----- ----- 0.957 RESID 10 (Y): ----- -0.540 ----- ----- ----- 0.018 RESID 11 (D): ----- -0.094 ----- ----- ----- -0.174 RESID 12 (H): ----- 0.134 ----- ----- -2.066 -0.306 RESID 13 (P): ----- -0.277 ----- ----- ----- ----- RESID 14 (E): ----- -0.101 ----- 0.047 -0.059 0.797 RESID 15 (I): ----- 0.146 ----- ----- ----- -0.890 RESID 16 (C): ----- -0.012 ----- ----- ----- 0.362 RESID 17 (G): ----- ----- ----- 0.466 ----- -0.098 RESID 18 (G): ----- ----- ----- ----- ----- 0.842 RESID 19 (A): ----- 0.191 ----- ----- 1.528 -1.748 RESID 20 (A): ----- 0.048 ----- ----- ----- -0.130 RESID 21 (G): ----- ----- ----- ----- ----- -0.166 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 23 Average Difference: 0.188 +/- 0.263 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: 0.395 ppm Count: 4 Average Difference: -0.018 +/- 0.456 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 5 Average Difference: 0.105 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 18 Average Difference: 0.108 +/- 0.643 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.956 -0.799 RESID 2 (H): H 8.567 8.567 8.440 0.127 RESID 3 (C): HA 4.264 4.264 4.832 -0.568 RESID 3 (C): H 7.901 7.901 7.881 0.020 RESID 4 (S): HA 3.996 3.996 4.452 -0.456 RESID 4 (S): CA 59.701 59.701 60.449 -0.748 RESID 4 (S): CB 62.904 62.904 63.618 -0.714 RESID 4 (S): H 7.625 7.625 8.208 -0.583 RESID 5 (D): HA 4.786 4.786 5.051 -0.265 RESID 5 (D): H 7.500 7.500 7.699 -0.199 RESID 6 (P): HA 4.070 4.070 4.307 -0.237 RESID 6 (P): CA 64.972 64.972 65.153 -0.181 RESID 7 (R): HA 3.914 3.914 4.221 -0.307 RESID 7 (R): H 7.791 7.791 8.452 -0.661 RESID 8 (F): HA 4.014 4.014 4.210 -0.196 RESID 8 (F): CB 39.153 39.153 39.002 0.151 RESID 8 (F): H 7.691 7.691 9.210 -1.519 RESID 9 (N): HA 4.153 4.153 4.256 -0.103 RESID 9 (N): H 8.578 8.578 8.150 0.428 RESID 10 (Y): HA 3.752 3.752 4.305 -0.553 RESID 10 (Y): H 7.664 7.664 7.419 0.245 RESID 11 (D): HA 3.988 3.988 4.076 -0.088 RESID 11 (D): H 7.710 7.710 8.375 -0.665 RESID 12 (H): HA 4.994 4.994 5.026 -0.032 RESID 12 (H): CB 27.882 27.882 29.326 -1.444 RESID 12 (H): H 7.287 7.287 8.068 -0.781 RESID 13 (P): HA 4.187 4.187 4.330 -0.143 RESID 14 (E): HA 3.983 3.983 4.044 -0.061 RESID 14 (E): CA 58.408 58.408 59.170 -0.762 RESID 14 (E): CB 27.347 27.347 27.592 -0.245 RESID 14 (E): H 9.338 9.338 8.770 0.568 RESID 15 (I): HA 3.983 3.983 3.821 0.162 RESID 15 (I): H 7.160 7.160 7.671 -0.511 RESID 16 (C): HA 4.727 4.727 4.266 0.461 RESID 16 (C): H 8.042 8.042 7.737 0.305 RESID 17 (G): CA 46.446 46.446 47.105 -0.659 RESID 17 (G): H 8.191 8.191 8.556 -0.365 RESID 18 (G): H 8.150 8.150 8.234 -0.084 RESID 19 (A): HA 4.080 4.080 4.274 -0.194 RESID 19 (A): CB 19.393 19.393 18.827 0.566 RESID 19 (A): H 7.782 7.782 7.652 0.130 RESID 20 (A): HA 3.994 3.994 4.069 -0.075 RESID 20 (A): H 8.238 8.238 7.447 0.791 RESID 21 (G): H 8.180 8.180 7.958 0.222 N HA C CA CB H RESID 3 (C): ----- -0.568 ----- ----- ----- 0.020 RESID 4 (S): ----- -0.456 ----- -0.748 -0.714 -0.583 RESID 5 (D): ----- -0.265 ----- ----- ----- -0.199 RESID 6 (P): ----- -0.237 ----- -0.181 ----- ----- RESID 7 (R): ----- -0.307 ----- ----- ----- -0.661 RESID 8 (F): ----- -0.196 ----- ----- 0.151 -1.519 RESID 9 (N): ----- -0.103 ----- ----- ----- 0.428 RESID 10 (Y): ----- -0.553 ----- ----- ----- 0.245 RESID 11 (D): ----- -0.088 ----- ----- ----- -0.665 RESID 12 (H): ----- -0.032 ----- ----- -1.444 -0.781 RESID 13 (P): ----- -0.143 ----- ----- ----- ----- RESID 14 (E): ----- -0.061 ----- -0.762 -0.245 0.568 RESID 15 (I): ----- 0.162 ----- ----- ----- -0.511 RESID 16 (C): ----- 0.461 ----- ----- ----- 0.305 RESID 17 (G): ----- ----- ----- -0.659 ----- -0.365 RESID 18 (G): ----- ----- ----- ----- ----- -0.084 RESID 19 (A): ----- -0.194 ----- ----- 0.566 0.130 RESID 20 (A): ----- -0.075 ----- ----- ----- 0.791 RESID 21 (G): ----- ----- ----- ----- ----- 0.222 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 23 Average Difference: 0.123 +/- 0.294 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: 0.634 ppm Count: 4 Average Difference: 0.587 +/- 0.275 ppm DATA CS_STAT_INFO CB RMS: 0.775 ppm Count: 5 Average Difference: 0.337 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 18 Average Difference: 0.141 +/- 0.573 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.765 -0.608 RESID 2 (H): H 8.567 8.567 8.692 -0.125 RESID 3 (C): HA 4.264 4.264 4.564 -0.300 RESID 3 (C): H 7.901 7.901 8.377 -0.476 RESID 4 (S): HA 3.996 3.996 4.276 -0.280 RESID 4 (S): CA 59.701 59.701 59.777 -0.076 RESID 4 (S): CB 62.904 62.904 63.244 -0.340 RESID 4 (S): H 7.625 7.625 7.936 -0.311 RESID 5 (D): HA 4.786 4.786 4.778 0.008 RESID 5 (D): H 7.500 7.500 7.368 0.132 RESID 6 (P): HA 4.070 4.070 4.413 -0.343 RESID 6 (P): CA 64.972 64.972 64.793 0.179 RESID 7 (R): HA 3.914 3.914 4.179 -0.265 RESID 7 (R): H 7.791 7.791 8.360 -0.569 RESID 8 (F): HA 4.014 4.014 4.868 -0.854 RESID 8 (F): CB 39.153 39.153 39.013 0.140 RESID 8 (F): H 7.691 7.691 7.827 -0.136 RESID 9 (N): HA 4.153 4.153 4.298 -0.145 RESID 9 (N): H 8.578 8.578 7.915 0.663 RESID 10 (Y): HA 3.752 3.752 4.342 -0.590 RESID 10 (Y): H 7.664 7.664 7.667 -0.003 RESID 11 (D): HA 3.988 3.988 4.141 -0.153 RESID 11 (D): H 7.710 7.710 8.059 -0.349 RESID 12 (H): HA 4.994 4.994 5.148 -0.154 RESID 12 (H): CB 27.882 27.882 30.021 -2.139 RESID 12 (H): H 7.287 7.287 7.810 -0.523 RESID 13 (P): HA 4.187 4.187 4.415 -0.228 RESID 14 (E): HA 3.983 3.983 4.096 -0.113 RESID 14 (E): CA 58.408 58.408 58.598 -0.190 RESID 14 (E): CB 27.347 27.347 27.666 -0.319 RESID 14 (E): H 9.338 9.338 8.768 0.570 RESID 15 (I): HA 3.983 3.983 3.903 0.080 RESID 15 (I): H 7.160 7.160 7.341 -0.181 RESID 16 (C): HA 4.727 4.727 4.708 0.019 RESID 16 (C): H 8.042 8.042 7.558 0.484 RESID 17 (G): CA 46.446 46.446 47.414 -0.968 RESID 17 (G): H 8.191 8.191 8.343 -0.152 RESID 18 (G): H 8.150 8.150 7.983 0.167 RESID 19 (A): HA 4.080 4.080 4.536 -0.456 RESID 19 (A): CB 19.393 19.393 17.465 1.927 RESID 19 (A): H 7.782 7.782 8.163 -0.381 RESID 20 (A): HA 3.994 3.994 4.491 -0.497 RESID 20 (A): H 8.238 8.238 7.723 0.515 RESID 21 (G): H 8.180 8.180 8.225 -0.045 N HA C CA CB H RESID 3 (C): ----- -0.300 ----- ----- ----- -0.476 RESID 4 (S): ----- -0.280 ----- -0.076 -0.340 -0.311 RESID 5 (D): ----- 0.008 ----- ----- ----- 0.132 RESID 6 (P): ----- -0.343 ----- 0.179 ----- ----- RESID 7 (R): ----- -0.265 ----- ----- ----- -0.569 RESID 8 (F): ----- -0.854 ----- ----- 0.140 -0.136 RESID 9 (N): ----- -0.145 ----- ----- ----- 0.663 RESID 10 (Y): ----- -0.590 ----- ----- ----- -0.003 RESID 11 (D): ----- -0.153 ----- ----- ----- -0.349 RESID 12 (H): ----- -0.154 ----- ----- -2.139 -0.523 RESID 13 (P): ----- -0.228 ----- ----- ----- ----- RESID 14 (E): ----- -0.113 ----- -0.190 -0.319 0.570 RESID 15 (I): ----- 0.080 ----- ----- ----- -0.181 RESID 16 (C): ----- 0.019 ----- ----- ----- 0.484 RESID 17 (G): ----- ----- ----- -0.968 ----- -0.152 RESID 18 (G): ----- ----- ----- ----- ----- 0.167 RESID 19 (A): ----- -0.456 ----- ----- 1.927 -0.381 RESID 20 (A): ----- -0.497 ----- ----- ----- 0.515 RESID 21 (G): ----- ----- ----- ----- ----- -0.045 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 23 Average Difference: 0.247 +/- 0.270 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: 0.503 ppm Count: 4 Average Difference: 0.264 +/- 0.494 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 5 Average Difference: 0.146 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 18 Average Difference: 0.040 +/- 0.388 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.922 -0.765 RESID 2 (H): H 8.567 8.567 8.184 0.383 RESID 3 (C): HA 4.264 4.264 4.655 -0.391 RESID 3 (C): H 7.901 7.901 8.436 -0.535 RESID 4 (S): HA 3.996 3.996 4.320 -0.324 RESID 4 (S): CA 59.701 59.701 59.069 0.632 RESID 4 (S): CB 62.904 62.904 62.883 0.021 RESID 4 (S): H 7.625 7.625 8.067 -0.442 RESID 5 (D): HA 4.786 4.786 4.911 -0.125 RESID 5 (D): H 7.500 7.500 7.287 0.213 RESID 6 (P): HA 4.070 4.070 4.307 -0.237 RESID 6 (P): CA 64.972 64.972 64.889 0.083 RESID 7 (R): HA 3.914 3.914 4.228 -0.314 RESID 7 (R): H 7.791 7.791 8.319 -0.528 RESID 8 (F): HA 4.014 4.014 4.285 -0.271 RESID 8 (F): CB 39.153 39.153 39.137 0.016 RESID 8 (F): H 7.691 7.691 8.107 -0.416 RESID 9 (N): HA 4.153 4.153 4.354 -0.201 RESID 9 (N): H 8.578 8.578 8.025 0.553 RESID 10 (Y): HA 3.752 3.752 4.338 -0.586 RESID 10 (Y): H 7.664 7.664 7.800 -0.136 RESID 11 (D): HA 3.988 3.988 4.122 -0.134 RESID 11 (D): H 7.710 7.710 8.007 -0.297 RESID 12 (H): HA 4.994 4.994 4.857 0.137 RESID 12 (H): CB 27.882 27.882 30.425 -2.543 RESID 12 (H): H 7.287 7.287 8.006 -0.719 RESID 13 (P): HA 4.187 4.187 4.266 -0.079 RESID 14 (E): HA 3.983 3.983 4.024 -0.041 RESID 14 (E): CA 58.408 58.408 59.216 -0.808 RESID 14 (E): CB 27.347 27.347 28.131 -0.784 RESID 14 (E): H 9.338 9.338 8.680 0.658 RESID 15 (I): HA 3.983 3.983 3.734 0.249 RESID 15 (I): H 7.160 7.160 7.550 -0.390 RESID 16 (C): HA 4.727 4.727 4.356 0.371 RESID 16 (C): H 8.042 8.042 8.062 -0.020 RESID 17 (G): CA 46.446 46.446 46.079 0.367 RESID 17 (G): H 8.191 8.191 8.495 -0.304 RESID 18 (G): H 8.150 8.150 7.902 0.248 RESID 19 (A): HA 4.080 4.080 4.564 -0.483 RESID 19 (A): CB 19.393 19.393 20.094 -0.701 RESID 19 (A): H 7.782 7.782 7.785 -0.003 RESID 20 (A): HA 3.994 3.994 4.023 -0.029 RESID 20 (A): H 8.238 8.238 8.378 -0.140 RESID 21 (G): H 8.180 8.180 8.745 -0.565 N HA C CA CB H RESID 3 (C): ----- -0.391 ----- ----- ----- -0.535 RESID 4 (S): ----- -0.324 ----- 0.632 0.021 -0.442 RESID 5 (D): ----- -0.125 ----- ----- ----- 0.213 RESID 6 (P): ----- -0.237 ----- 0.083 ----- ----- RESID 7 (R): ----- -0.314 ----- ----- ----- -0.528 RESID 8 (F): ----- -0.271 ----- ----- 0.016 -0.416 RESID 9 (N): ----- -0.201 ----- ----- ----- 0.553 RESID 10 (Y): ----- -0.586 ----- ----- ----- -0.136 RESID 11 (D): ----- -0.134 ----- ----- ----- -0.297 RESID 12 (H): ----- 0.137 ----- ----- -2.543 -0.719 RESID 13 (P): ----- -0.079 ----- ----- ----- ----- RESID 14 (E): ----- -0.041 ----- -0.808 -0.784 0.658 RESID 15 (I): ----- 0.249 ----- ----- ----- -0.390 RESID 16 (C): ----- 0.371 ----- ----- ----- -0.020 RESID 17 (G): ----- ----- ----- 0.367 ----- -0.304 RESID 18 (G): ----- ----- ----- ----- ----- 0.248 RESID 19 (A): ----- -0.483 ----- ----- -0.701 -0.003 RESID 20 (A): ----- -0.029 ----- ----- ----- -0.140 RESID 21 (G): ----- ----- ----- ----- ----- -0.565 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 23 Average Difference: 0.168 +/- 0.265 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: 0.546 ppm Count: 4 Average Difference: -0.069 +/- 0.626 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 5 Average Difference: 0.798 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 18 Average Difference: 0.136 +/- 0.406 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.709 -0.552 RESID 2 (H): H 8.567 8.567 8.323 0.244 RESID 3 (C): HA 4.264 4.264 4.627 -0.363 RESID 3 (C): H 7.901 7.901 8.378 -0.477 RESID 4 (S): HA 3.996 3.996 4.260 -0.264 RESID 4 (S): CA 59.701 59.701 60.210 -0.509 RESID 4 (S): CB 62.904 62.904 63.120 -0.216 RESID 4 (S): H 7.625 7.625 8.053 -0.428 RESID 5 (D): HA 4.786 4.786 4.963 -0.177 RESID 5 (D): H 7.500 7.500 7.337 0.163 RESID 6 (P): HA 4.070 4.070 4.262 -0.192 RESID 6 (P): CA 64.972 64.972 64.913 0.059 RESID 7 (R): HA 3.914 3.914 4.149 -0.235 RESID 7 (R): H 7.791 7.791 8.761 -0.970 RESID 8 (F): HA 4.014 4.014 4.328 -0.314 RESID 8 (F): CB 39.153 39.153 39.156 -0.003 RESID 8 (F): H 7.691 7.691 7.937 -0.246 RESID 9 (N): HA 4.153 4.153 4.360 -0.207 RESID 9 (N): H 8.578 8.578 7.863 0.715 RESID 10 (Y): HA 3.752 3.752 4.325 -0.573 RESID 10 (Y): H 7.664 7.664 7.403 0.261 RESID 11 (D): HA 3.988 3.988 4.028 -0.040 RESID 11 (D): H 7.710 7.710 7.889 -0.179 RESID 12 (H): HA 4.994 4.994 4.863 0.131 RESID 12 (H): CB 27.882 27.882 30.110 -2.228 RESID 12 (H): H 7.287 7.287 8.060 -0.773 RESID 13 (P): HA 4.187 4.187 4.341 -0.154 RESID 14 (E): HA 3.983 3.983 4.033 -0.050 RESID 14 (E): CA 58.408 58.408 59.291 -0.883 RESID 14 (E): CB 27.347 27.347 28.234 -0.887 RESID 14 (E): H 9.338 9.338 8.562 0.776 RESID 15 (I): HA 3.983 3.983 3.785 0.198 RESID 15 (I): H 7.160 7.160 7.481 -0.321 RESID 16 (C): HA 4.727 4.727 4.385 0.342 RESID 16 (C): H 8.042 8.042 7.967 0.075 RESID 17 (G): CA 46.446 46.446 46.053 0.393 RESID 17 (G): H 8.191 8.191 8.249 -0.058 RESID 18 (G): H 8.150 8.150 7.899 0.251 RESID 19 (A): HA 4.080 4.080 4.487 -0.407 RESID 19 (A): CB 19.393 19.393 19.623 -0.230 RESID 19 (A): H 7.782 7.782 8.059 -0.277 RESID 20 (A): HA 3.994 3.994 4.354 -0.360 RESID 20 (A): H 8.238 8.238 8.053 0.185 RESID 21 (G): H 8.180 8.180 8.540 -0.360 N HA C CA CB H RESID 3 (C): ----- -0.363 ----- ----- ----- -0.477 RESID 4 (S): ----- -0.264 ----- -0.509 -0.216 -0.428 RESID 5 (D): ----- -0.177 ----- ----- ----- 0.163 RESID 6 (P): ----- -0.192 ----- 0.059 ----- ----- RESID 7 (R): ----- -0.235 ----- ----- ----- -0.970 RESID 8 (F): ----- -0.314 ----- ----- -0.003 -0.246 RESID 9 (N): ----- -0.207 ----- ----- ----- 0.715 RESID 10 (Y): ----- -0.573 ----- ----- ----- 0.261 RESID 11 (D): ----- -0.040 ----- ----- ----- -0.179 RESID 12 (H): ----- 0.131 ----- ----- -2.228 -0.773 RESID 13 (P): ----- -0.154 ----- ----- ----- ----- RESID 14 (E): ----- -0.050 ----- -0.883 -0.887 0.776 RESID 15 (I): ----- 0.198 ----- ----- ----- -0.321 RESID 16 (C): ----- 0.342 ----- ----- ----- 0.075 RESID 17 (G): ----- ----- ----- 0.393 ----- -0.058 RESID 18 (G): ----- ----- ----- ----- ----- 0.251 RESID 19 (A): ----- -0.407 ----- ----- -0.230 -0.277 RESID 20 (A): ----- -0.360 ----- ----- ----- 0.185 RESID 21 (G): ----- ----- ----- ----- ----- -0.360 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 23 Average Difference: 0.181 +/- 0.232 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: 0.547 ppm Count: 4 Average Difference: 0.235 +/- 0.570 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 5 Average Difference: 0.713 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 18 Average Difference: 0.079 +/- 0.461 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.885 -0.728 RESID 2 (H): H 8.567 8.567 8.502 0.065 RESID 3 (C): HA 4.264 4.264 4.964 -0.700 RESID 3 (C): H 7.901 7.901 7.654 0.247 RESID 4 (S): HA 3.996 3.996 4.440 -0.444 RESID 4 (S): CA 59.701 59.701 60.542 -0.841 RESID 4 (S): CB 62.904 62.904 63.481 -0.577 RESID 4 (S): H 7.625 7.625 8.183 -0.558 RESID 5 (D): HA 4.786 4.786 4.955 -0.169 RESID 5 (D): H 7.500 7.500 7.711 -0.211 RESID 6 (P): HA 4.070 4.070 4.228 -0.158 RESID 6 (P): CA 64.972 64.972 65.209 -0.237 RESID 7 (R): HA 3.914 3.914 4.233 -0.319 RESID 7 (R): H 7.791 7.791 8.032 -0.241 RESID 8 (F): HA 4.014 4.014 4.219 -0.205 RESID 8 (F): CB 39.153 39.153 38.876 0.277 RESID 8 (F): H 7.691 7.691 9.311 -1.620 RESID 9 (N): HA 4.153 4.153 4.371 -0.218 RESID 9 (N): H 8.578 8.578 7.996 0.582 RESID 10 (Y): HA 3.752 3.752 4.309 -0.557 RESID 10 (Y): H 7.664 7.664 7.505 0.159 RESID 11 (D): HA 3.988 3.988 4.110 -0.122 RESID 11 (D): H 7.710 7.710 8.351 -0.641 RESID 12 (H): HA 4.994 4.994 5.003 -0.009 RESID 12 (H): CB 27.882 27.882 29.089 -1.207 RESID 12 (H): H 7.287 7.287 7.946 -0.659 RESID 13 (P): HA 4.187 4.187 4.402 -0.215 RESID 14 (E): HA 3.983 3.983 4.115 -0.132 RESID 14 (E): CA 58.408 58.408 58.739 -0.331 RESID 14 (E): CB 27.347 27.347 28.026 -0.679 RESID 14 (E): H 9.338 9.338 8.723 0.615 RESID 15 (I): HA 3.983 3.983 4.004 -0.021 RESID 15 (I): H 7.160 7.160 7.493 -0.333 RESID 16 (C): HA 4.727 4.727 4.842 -0.115 RESID 16 (C): H 8.042 8.042 8.125 -0.083 RESID 17 (G): CA 46.446 46.446 45.887 0.559 RESID 17 (G): H 8.191 8.191 8.517 -0.326 RESID 18 (G): H 8.150 8.150 8.607 -0.457 RESID 19 (A): HA 4.080 4.080 4.529 -0.449 RESID 19 (A): CB 19.393 19.393 20.400 -1.007 RESID 19 (A): H 7.782 7.782 7.620 0.162 RESID 20 (A): HA 3.994 3.994 4.383 -0.389 RESID 20 (A): H 8.238 8.238 8.503 -0.265 RESID 21 (G): H 8.180 8.180 8.341 -0.161 N HA C CA CB H RESID 3 (C): ----- -0.700 ----- ----- ----- 0.247 RESID 4 (S): ----- -0.444 ----- -0.841 -0.577 -0.558 RESID 5 (D): ----- -0.169 ----- ----- ----- -0.211 RESID 6 (P): ----- -0.158 ----- -0.237 ----- ----- RESID 7 (R): ----- -0.319 ----- ----- ----- -0.241 RESID 8 (F): ----- -0.205 ----- ----- 0.277 -1.620 RESID 9 (N): ----- -0.218 ----- ----- ----- 0.582 RESID 10 (Y): ----- -0.557 ----- ----- ----- 0.159 RESID 11 (D): ----- -0.122 ----- ----- ----- -0.641 RESID 12 (H): ----- -0.009 ----- ----- -1.207 -0.659 RESID 13 (P): ----- -0.215 ----- ----- ----- ----- RESID 14 (E): ----- -0.132 ----- -0.331 -0.679 0.615 RESID 15 (I): ----- -0.021 ----- ----- ----- -0.333 RESID 16 (C): ----- -0.115 ----- ----- ----- -0.083 RESID 17 (G): ----- ----- ----- 0.559 ----- -0.326 RESID 18 (G): ----- ----- ----- ----- ----- -0.457 RESID 19 (A): ----- -0.449 ----- ----- -1.007 0.162 RESID 20 (A): ----- -0.389 ----- ----- ----- -0.265 RESID 21 (G): ----- ----- ----- ----- ----- -0.161 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 23 Average Difference: 0.249 +/- 0.214 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: 0.545 ppm Count: 4 Average Difference: 0.213 +/- 0.579 ppm DATA CS_STAT_INFO CB RMS: 0.818 ppm Count: 5 Average Difference: 0.639 +/- 0.571 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 18 Average Difference: 0.207 +/- 0.513 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.682 -0.525 RESID 2 (H): H 8.567 8.567 8.480 0.087 RESID 3 (C): HA 4.264 4.264 4.999 -0.735 RESID 3 (C): H 7.901 7.901 8.727 -0.826 RESID 4 (S): HA 3.996 3.996 4.391 -0.395 RESID 4 (S): CA 59.701 59.701 59.878 -0.177 RESID 4 (S): CB 62.904 62.904 63.890 -0.986 RESID 4 (S): H 7.625 7.625 8.065 -0.440 RESID 5 (D): HA 4.786 4.786 4.998 -0.212 RESID 5 (D): H 7.500 7.500 7.757 -0.257 RESID 6 (P): HA 4.070 4.070 4.304 -0.234 RESID 6 (P): CA 64.972 64.972 65.019 -0.047 RESID 7 (R): HA 3.914 3.914 4.198 -0.284 RESID 7 (R): H 7.791 7.791 9.288 -1.497 RESID 8 (F): HA 4.014 4.014 4.217 -0.203 RESID 8 (F): CB 39.153 39.153 38.946 0.207 RESID 8 (F): H 7.691 7.691 8.065 -0.374 RESID 9 (N): HA 4.153 4.153 4.402 -0.249 RESID 9 (N): H 8.578 8.578 8.034 0.544 RESID 10 (Y): HA 3.752 3.752 4.306 -0.554 RESID 10 (Y): H 7.664 7.664 7.764 -0.100 RESID 11 (D): HA 3.988 3.988 4.110 -0.122 RESID 11 (D): H 7.710 7.710 8.505 -0.795 RESID 12 (H): HA 4.994 4.994 5.043 -0.049 RESID 12 (H): CB 27.882 27.882 30.293 -2.411 RESID 12 (H): H 7.287 7.287 7.973 -0.686 RESID 13 (P): HA 4.187 4.187 4.447 -0.260 RESID 14 (E): HA 3.983 3.983 4.104 -0.121 RESID 14 (E): CA 58.408 58.408 59.011 -0.603 RESID 14 (E): CB 27.347 27.347 27.730 -0.383 RESID 14 (E): H 9.338 9.338 8.854 0.484 RESID 15 (I): HA 3.983 3.983 3.754 0.229 RESID 15 (I): H 7.160 7.160 7.324 -0.164 RESID 16 (C): HA 4.727 4.727 4.349 0.378 RESID 16 (C): H 8.042 8.042 8.017 0.025 RESID 17 (G): CA 46.446 46.446 46.029 0.417 RESID 17 (G): H 8.191 8.191 8.568 -0.377 RESID 18 (G): H 8.150 8.150 7.940 0.210 RESID 19 (A): HA 4.080 4.080 4.418 -0.338 RESID 19 (A): CB 19.393 19.393 19.886 -0.493 RESID 19 (A): H 7.782 7.782 7.678 0.103 RESID 20 (A): HA 3.994 3.994 4.074 -0.080 RESID 20 (A): H 8.238 8.238 8.630 -0.392 RESID 21 (G): H 8.180 8.180 8.256 -0.076 N HA C CA CB H RESID 3 (C): ----- -0.735 ----- ----- ----- -0.826 RESID 4 (S): ----- -0.395 ----- -0.177 -0.986 -0.440 RESID 5 (D): ----- -0.212 ----- ----- ----- -0.257 RESID 6 (P): ----- -0.234 ----- -0.047 ----- ----- RESID 7 (R): ----- -0.284 ----- ----- ----- -1.497 RESID 8 (F): ----- -0.203 ----- ----- 0.207 -0.374 RESID 9 (N): ----- -0.249 ----- ----- ----- 0.544 RESID 10 (Y): ----- -0.554 ----- ----- ----- -0.100 RESID 11 (D): ----- -0.122 ----- ----- ----- -0.795 RESID 12 (H): ----- -0.049 ----- ----- -2.411 -0.686 RESID 13 (P): ----- -0.260 ----- ----- ----- ----- RESID 14 (E): ----- -0.121 ----- -0.603 -0.383 0.484 RESID 15 (I): ----- 0.229 ----- ----- ----- -0.164 RESID 16 (C): ----- 0.378 ----- ----- ----- 0.025 RESID 17 (G): ----- ----- ----- 0.417 ----- -0.377 RESID 18 (G): ----- ----- ----- ----- ----- 0.210 RESID 19 (A): ----- -0.338 ----- ----- -0.493 0.103 RESID 20 (A): ----- -0.080 ----- ----- ----- -0.392 RESID 21 (G): ----- ----- ----- ----- ----- -0.076 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 23 Average Difference: 0.212 +/- 0.248 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: 0.378 ppm Count: 4 Average Difference: 0.102 +/- 0.420 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 5 Average Difference: 0.813 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 18 Average Difference: 0.252 +/- 0.498 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.825 -0.668 RESID 2 (H): H 8.567 8.567 8.684 -0.117 RESID 3 (C): HA 4.264 4.264 4.969 -0.705 RESID 3 (C): H 7.901 7.901 7.870 0.031 RESID 4 (S): HA 3.996 3.996 4.424 -0.428 RESID 4 (S): CA 59.701 59.701 60.409 -0.708 RESID 4 (S): CB 62.904 62.904 63.540 -0.636 RESID 4 (S): H 7.625 7.625 8.416 -0.791 RESID 5 (D): HA 4.786 4.786 5.029 -0.243 RESID 5 (D): H 7.500 7.500 7.818 -0.318 RESID 6 (P): HA 4.070 4.070 4.204 -0.134 RESID 6 (P): CA 64.972 64.972 65.336 -0.364 RESID 7 (R): HA 3.914 3.914 4.209 -0.295 RESID 7 (R): H 7.791 7.791 8.269 -0.478 RESID 8 (F): HA 4.014 4.014 4.430 -0.416 RESID 8 (F): CB 39.153 39.153 38.727 0.425 RESID 8 (F): H 7.691 7.691 8.579 -0.888 RESID 9 (N): HA 4.153 4.153 4.274 -0.121 RESID 9 (N): H 8.578 8.578 8.052 0.526 RESID 10 (Y): HA 3.752 3.752 4.305 -0.553 RESID 10 (Y): H 7.664 7.664 7.658 0.006 RESID 11 (D): HA 3.988 3.988 4.135 -0.147 RESID 11 (D): H 7.710 7.710 8.454 -0.744 RESID 12 (H): HA 4.994 4.994 5.106 -0.112 RESID 12 (H): CB 27.882 27.882 30.480 -2.598 RESID 12 (H): H 7.287 7.287 8.059 -0.772 RESID 13 (P): HA 4.187 4.187 4.382 -0.195 RESID 14 (E): HA 3.983 3.983 4.063 -0.080 RESID 14 (E): CA 58.408 58.408 58.980 -0.572 RESID 14 (E): CB 27.347 27.347 27.467 -0.120 RESID 14 (E): H 9.338 9.338 8.744 0.594 RESID 15 (I): HA 3.983 3.983 3.757 0.226 RESID 15 (I): H 7.160 7.160 7.937 -0.777 RESID 16 (C): HA 4.727 4.727 4.301 0.426 RESID 16 (C): H 8.042 8.042 7.855 0.187 RESID 17 (G): CA 46.446 46.446 46.552 -0.106 RESID 17 (G): H 8.191 8.191 8.559 -0.368 RESID 18 (G): H 8.150 8.150 8.067 0.083 RESID 19 (A): HA 4.080 4.080 4.201 -0.121 RESID 19 (A): CB 19.393 19.393 19.132 0.261 RESID 19 (A): H 7.782 7.782 7.898 -0.116 RESID 20 (A): HA 3.994 3.994 4.058 -0.064 RESID 20 (A): H 8.238 8.238 7.978 0.260 RESID 21 (G): H 8.180 8.180 8.292 -0.112 N HA C CA CB H RESID 3 (C): ----- -0.705 ----- ----- ----- 0.031 RESID 4 (S): ----- -0.428 ----- -0.708 -0.636 -0.791 RESID 5 (D): ----- -0.243 ----- ----- ----- -0.318 RESID 6 (P): ----- -0.134 ----- -0.364 ----- ----- RESID 7 (R): ----- -0.295 ----- ----- ----- -0.478 RESID 8 (F): ----- -0.416 ----- ----- 0.425 -0.888 RESID 9 (N): ----- -0.121 ----- ----- ----- 0.526 RESID 10 (Y): ----- -0.553 ----- ----- ----- 0.006 RESID 11 (D): ----- -0.147 ----- ----- ----- -0.744 RESID 12 (H): ----- -0.112 ----- ----- -2.598 -0.772 RESID 13 (P): ----- -0.195 ----- ----- ----- ----- RESID 14 (E): ----- -0.080 ----- -0.572 -0.120 0.594 RESID 15 (I): ----- 0.226 ----- ----- ----- -0.777 RESID 16 (C): ----- 0.426 ----- ----- ----- 0.187 RESID 17 (G): ----- ----- ----- -0.106 ----- -0.368 RESID 18 (G): ----- ----- ----- ----- ----- 0.083 RESID 19 (A): ----- -0.121 ----- ----- 0.261 -0.116 RESID 20 (A): ----- -0.064 ----- ----- ----- 0.260 RESID 21 (G): ----- ----- ----- ----- ----- -0.112 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: 23 Average Difference: 0.157 +/- 0.290 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: 0.493 ppm Count: 4 Average Difference: 0.438 +/- 0.262 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 5 Average Difference: 0.533 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 18 Average Difference: 0.211 +/- 0.461 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.654 -0.497 RESID 2 (H): H 8.567 8.567 8.357 0.210 RESID 3 (C): HA 4.264 4.264 4.661 -0.397 RESID 3 (C): H 7.901 7.901 7.857 0.044 RESID 4 (S): HA 3.996 3.996 4.315 -0.319 RESID 4 (S): CA 59.701 59.701 59.608 0.094 RESID 4 (S): CB 62.904 62.904 63.310 -0.406 RESID 4 (S): H 7.625 7.625 8.200 -0.575 RESID 5 (D): HA 4.786 4.786 4.949 -0.163 RESID 5 (D): H 7.500 7.500 7.545 -0.045 RESID 6 (P): HA 4.070 4.070 4.269 -0.199 RESID 6 (P): CA 64.972 64.972 64.895 0.077 RESID 7 (R): HA 3.914 3.914 4.136 -0.222 RESID 7 (R): H 7.791 7.791 8.401 -0.610 RESID 8 (F): HA 4.014 4.014 4.191 -0.177 RESID 8 (F): CB 39.153 39.153 38.881 0.272 RESID 8 (F): H 7.691 7.691 7.895 -0.204 RESID 9 (N): HA 4.153 4.153 4.279 -0.126 RESID 9 (N): H 8.578 8.578 7.981 0.597 RESID 10 (Y): HA 3.752 3.752 4.291 -0.539 RESID 10 (Y): H 7.664 7.664 7.697 -0.033 RESID 11 (D): HA 3.988 3.988 4.122 -0.134 RESID 11 (D): H 7.710 7.710 8.559 -0.849 RESID 12 (H): HA 4.994 4.994 5.025 -0.031 RESID 12 (H): CB 27.882 27.882 30.512 -2.630 RESID 12 (H): H 7.287 7.287 7.968 -0.681 RESID 13 (P): HA 4.187 4.187 4.388 -0.201 RESID 14 (E): HA 3.983 3.983 4.093 -0.110 RESID 14 (E): CA 58.408 58.408 58.423 -0.015 RESID 14 (E): CB 27.347 27.347 27.663 -0.316 RESID 14 (E): H 9.338 9.338 8.681 0.657 RESID 15 (I): HA 3.983 3.983 3.766 0.217 RESID 15 (I): H 7.160 7.160 7.308 -0.148 RESID 16 (C): HA 4.727 4.727 4.445 0.282 RESID 16 (C): H 8.042 8.042 7.625 0.417 RESID 17 (G): CA 46.446 46.446 46.604 -0.158 RESID 17 (G): H 8.191 8.191 8.538 -0.347 RESID 18 (G): H 8.150 8.150 8.301 -0.151 RESID 19 (A): HA 4.080 4.080 4.599 -0.519 RESID 19 (A): CB 19.393 19.393 20.332 -0.939 RESID 19 (A): H 7.782 7.782 7.875 -0.093 RESID 20 (A): HA 3.994 3.994 4.173 -0.179 RESID 20 (A): H 8.238 8.238 8.418 -0.180 RESID 21 (G): H 8.180 8.180 8.704 -0.524 N HA C CA CB H RESID 3 (C): ----- -0.397 ----- ----- ----- 0.044 RESID 4 (S): ----- -0.319 ----- 0.094 -0.406 -0.575 RESID 5 (D): ----- -0.163 ----- ----- ----- -0.045 RESID 6 (P): ----- -0.199 ----- 0.077 ----- ----- RESID 7 (R): ----- -0.222 ----- ----- ----- -0.610 RESID 8 (F): ----- -0.177 ----- ----- 0.272 -0.204 RESID 9 (N): ----- -0.126 ----- ----- ----- 0.597 RESID 10 (Y): ----- -0.539 ----- ----- ----- -0.033 RESID 11 (D): ----- -0.134 ----- ----- ----- -0.849 RESID 12 (H): ----- -0.031 ----- ----- -2.630 -0.681 RESID 13 (P): ----- -0.201 ----- ----- ----- ----- RESID 14 (E): ----- -0.110 ----- -0.015 -0.316 0.657 RESID 15 (I): ----- 0.217 ----- ----- ----- -0.148 RESID 16 (C): ----- 0.282 ----- ----- ----- 0.417 RESID 17 (G): ----- ----- ----- -0.158 ----- -0.347 RESID 18 (G): ----- ----- ----- ----- ----- -0.151 RESID 19 (A): ----- -0.519 ----- ----- -0.939 -0.093 RESID 20 (A): ----- -0.179 ----- ----- ----- -0.180 RESID 21 (G): ----- ----- ----- ----- ----- -0.524 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 23 Average Difference: 0.156 +/- 0.239 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: 0.100 ppm Count: 4 Average Difference: 0.001 +/- 0.115 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 5 Average Difference: 0.804 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 18 Average Difference: 0.140 +/- 0.425 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.569 -0.412 RESID 2 (H): H 8.567 8.567 8.232 0.335 RESID 3 (C): HA 4.264 4.264 4.596 -0.332 RESID 3 (C): H 7.901 7.901 8.089 -0.188 RESID 4 (S): HA 3.996 3.996 4.308 -0.312 RESID 4 (S): CA 59.701 59.701 59.688 0.013 RESID 4 (S): CB 62.904 62.904 63.296 -0.392 RESID 4 (S): H 7.625 7.625 8.180 -0.555 RESID 5 (D): HA 4.786 4.786 4.951 -0.165 RESID 5 (D): H 7.500 7.500 7.531 -0.031 RESID 6 (P): HA 4.070 4.070 4.249 -0.179 RESID 6 (P): CA 64.972 64.972 64.956 0.016 RESID 7 (R): HA 3.914 3.914 4.117 -0.203 RESID 7 (R): H 7.791 7.791 8.474 -0.683 RESID 8 (F): HA 4.014 4.014 4.255 -0.241 RESID 8 (F): CB 39.153 39.153 38.790 0.363 RESID 8 (F): H 7.691 7.691 7.871 -0.180 RESID 9 (N): HA 4.153 4.153 4.314 -0.161 RESID 9 (N): H 8.578 8.578 7.980 0.598 RESID 10 (Y): HA 3.752 3.752 4.262 -0.510 RESID 10 (Y): H 7.664 7.664 7.610 0.054 RESID 11 (D): HA 3.988 3.988 4.111 -0.123 RESID 11 (D): H 7.710 7.710 8.492 -0.782 RESID 12 (H): HA 4.994 4.994 5.076 -0.082 RESID 12 (H): CB 27.882 27.882 30.633 -2.751 RESID 12 (H): H 7.287 7.287 7.950 -0.663 RESID 13 (P): HA 4.187 4.187 4.511 -0.324 RESID 14 (E): HA 3.983 3.983 4.088 -0.105 RESID 14 (E): CA 58.408 58.408 59.075 -0.667 RESID 14 (E): CB 27.347 27.347 27.965 -0.618 RESID 14 (E): H 9.338 9.338 8.555 0.783 RESID 15 (I): HA 3.983 3.983 3.669 0.314 RESID 15 (I): H 7.160 7.160 7.888 -0.728 RESID 16 (C): HA 4.727 4.727 4.403 0.324 RESID 16 (C): H 8.042 8.042 7.703 0.339 RESID 17 (G): CA 46.446 46.446 46.517 -0.071 RESID 17 (G): H 8.191 8.191 8.052 0.139 RESID 18 (G): H 8.150 8.150 8.039 0.111 RESID 19 (A): HA 4.080 4.080 3.872 0.208 RESID 19 (A): CB 19.393 19.393 17.357 2.036 RESID 19 (A): H 7.782 7.782 7.583 0.199 RESID 20 (A): HA 3.994 3.994 4.300 -0.306 RESID 20 (A): H 8.238 8.238 7.842 0.396 RESID 21 (G): H 8.180 8.180 8.699 -0.519 N HA C CA CB H RESID 3 (C): ----- -0.332 ----- ----- ----- -0.188 RESID 4 (S): ----- -0.312 ----- 0.013 -0.392 -0.555 RESID 5 (D): ----- -0.165 ----- ----- ----- -0.031 RESID 6 (P): ----- -0.179 ----- 0.016 ----- ----- RESID 7 (R): ----- -0.203 ----- ----- ----- -0.683 RESID 8 (F): ----- -0.241 ----- ----- 0.363 -0.180 RESID 9 (N): ----- -0.161 ----- ----- ----- 0.598 RESID 10 (Y): ----- -0.510 ----- ----- ----- 0.054 RESID 11 (D): ----- -0.123 ----- ----- ----- -0.782 RESID 12 (H): ----- -0.082 ----- ----- -2.751 -0.663 RESID 13 (P): ----- -0.324 ----- ----- ----- ----- RESID 14 (E): ----- -0.105 ----- -0.667 -0.618 0.783 RESID 15 (I): ----- 0.314 ----- ----- ----- -0.728 RESID 16 (C): ----- 0.324 ----- ----- ----- 0.339 RESID 17 (G): ----- ----- ----- -0.071 ----- 0.139 RESID 18 (G): ----- ----- ----- ----- ----- 0.111 RESID 19 (A): ----- 0.208 ----- ----- 2.036 0.199 RESID 20 (A): ----- -0.306 ----- ----- ----- 0.396 RESID 21 (G): ----- ----- ----- ----- ----- -0.519 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 23 Average Difference: 0.112 +/- 0.224 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: 0.336 ppm Count: 4 Average Difference: 0.178 +/- 0.329 ppm DATA CS_STAT_INFO CB RMS: 1.574 ppm Count: 5 Average Difference: 0.272 +/- 1.733 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 18 Average Difference: 0.076 +/- 0.486 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.813 -0.656 RESID 2 (H): H 8.567 8.567 8.868 -0.301 RESID 3 (C): HA 4.264 4.264 4.927 -0.663 RESID 3 (C): H 7.901 7.901 8.803 -0.902 RESID 4 (S): HA 3.996 3.996 4.484 -0.488 RESID 4 (S): CA 59.701 59.701 60.415 -0.714 RESID 4 (S): CB 62.904 62.904 63.934 -1.030 RESID 4 (S): H 7.625 7.625 8.456 -0.831 RESID 5 (D): HA 4.786 4.786 4.985 -0.199 RESID 5 (D): H 7.500 7.500 7.578 -0.078 RESID 6 (P): HA 4.070 4.070 4.261 -0.191 RESID 6 (P): CA 64.972 64.972 64.825 0.147 RESID 7 (R): HA 3.914 3.914 4.185 -0.271 RESID 7 (R): H 7.791 7.791 8.678 -0.887 RESID 8 (F): HA 4.014 4.014 4.781 -0.767 RESID 8 (F): CB 39.153 39.153 38.809 0.344 RESID 8 (F): H 7.691 7.691 8.012 -0.321 RESID 9 (N): HA 4.153 4.153 4.306 -0.153 RESID 9 (N): H 8.578 8.578 7.964 0.614 RESID 10 (Y): HA 3.752 3.752 4.301 -0.549 RESID 10 (Y): H 7.664 7.664 7.910 -0.246 RESID 11 (D): HA 3.988 3.988 4.169 -0.181 RESID 11 (D): H 7.710 7.710 8.465 -0.755 RESID 12 (H): HA 4.994 4.994 5.208 -0.214 RESID 12 (H): CB 27.882 27.882 30.223 -2.341 RESID 12 (H): H 7.287 7.287 7.906 -0.619 RESID 13 (P): HA 4.187 4.187 4.364 -0.177 RESID 14 (E): HA 3.983 3.983 4.082 -0.099 RESID 14 (E): CA 58.408 58.408 59.012 -0.604 RESID 14 (E): CB 27.347 27.347 27.685 -0.338 RESID 14 (E): H 9.338 9.338 8.846 0.492 RESID 15 (I): HA 3.983 3.983 3.742 0.241 RESID 15 (I): H 7.160 7.160 7.346 -0.186 RESID 16 (C): HA 4.727 4.727 4.278 0.449 RESID 16 (C): H 8.042 8.042 7.548 0.494 RESID 17 (G): CA 46.446 46.446 46.030 0.416 RESID 17 (G): H 8.191 8.191 8.286 -0.095 RESID 18 (G): H 8.150 8.150 7.919 0.231 RESID 19 (A): HA 4.080 4.080 3.939 0.141 RESID 19 (A): CB 19.393 19.393 16.956 2.437 RESID 19 (A): H 7.782 7.782 8.098 -0.316 RESID 20 (A): HA 3.994 3.994 4.137 -0.143 RESID 20 (A): H 8.238 8.238 8.463 -0.225 RESID 21 (G): H 8.180 8.180 8.167 0.013 N HA C CA CB H RESID 3 (C): ----- -0.663 ----- ----- ----- -0.902 RESID 4 (S): ----- -0.488 ----- -0.714 -1.030 -0.831 RESID 5 (D): ----- -0.199 ----- ----- ----- -0.078 RESID 6 (P): ----- -0.191 ----- 0.147 ----- ----- RESID 7 (R): ----- -0.271 ----- ----- ----- -0.887 RESID 8 (F): ----- -0.767 ----- ----- 0.344 -0.321 RESID 9 (N): ----- -0.153 ----- ----- ----- 0.614 RESID 10 (Y): ----- -0.549 ----- ----- ----- -0.246 RESID 11 (D): ----- -0.181 ----- ----- ----- -0.755 RESID 12 (H): ----- -0.214 ----- ----- -2.341 -0.619 RESID 13 (P): ----- -0.177 ----- ----- ----- ----- RESID 14 (E): ----- -0.099 ----- -0.604 -0.338 0.492 RESID 15 (I): ----- 0.241 ----- ----- ----- -0.186 RESID 16 (C): ----- 0.449 ----- ----- ----- 0.494 RESID 17 (G): ----- ----- ----- 0.416 ----- -0.095 RESID 18 (G): ----- ----- ----- ----- ----- 0.231 RESID 19 (A): ----- 0.141 ----- ----- 2.437 -0.316 RESID 20 (A): ----- -0.143 ----- ----- ----- -0.225 RESID 21 (G): ----- ----- ----- ----- ----- 0.013 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 23 Average Difference: 0.200 +/- 0.314 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: 0.517 ppm Count: 4 Average Difference: 0.189 +/- 0.556 ppm DATA CS_STAT_INFO CB RMS: 1.595 ppm Count: 5 Average Difference: 0.186 +/- 1.771 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 18 Average Difference: 0.218 +/- 0.470 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.775 -0.618 RESID 2 (H): H 8.567 8.567 8.580 -0.013 RESID 3 (C): HA 4.264 4.264 4.755 -0.491 RESID 3 (C): H 7.901 7.901 8.696 -0.795 RESID 4 (S): HA 3.996 3.996 4.260 -0.264 RESID 4 (S): CA 59.701 59.701 59.567 0.134 RESID 4 (S): CB 62.904 62.904 62.966 -0.062 RESID 4 (S): H 7.625 7.625 7.891 -0.266 RESID 5 (D): HA 4.786 4.786 5.033 -0.247 RESID 5 (D): H 7.500 7.500 7.762 -0.262 RESID 6 (P): HA 4.070 4.070 4.246 -0.176 RESID 6 (P): CA 64.972 64.972 65.072 -0.100 RESID 7 (R): HA 3.914 3.914 4.226 -0.312 RESID 7 (R): H 7.791 7.791 8.247 -0.456 RESID 8 (F): HA 4.014 4.014 4.230 -0.216 RESID 8 (F): CB 39.153 39.153 39.054 0.099 RESID 8 (F): H 7.691 7.691 8.993 -1.302 RESID 9 (N): HA 4.153 4.153 4.250 -0.097 RESID 9 (N): H 8.578 8.578 8.167 0.411 RESID 10 (Y): HA 3.752 3.752 4.284 -0.532 RESID 10 (Y): H 7.664 7.664 7.581 0.083 RESID 11 (D): HA 3.988 3.988 4.085 -0.097 RESID 11 (D): H 7.710 7.710 8.171 -0.461 RESID 12 (H): HA 4.994 4.994 4.868 0.126 RESID 12 (H): CB 27.882 27.882 30.329 -2.447 RESID 12 (H): H 7.287 7.287 8.160 -0.873 RESID 13 (P): HA 4.187 4.187 4.381 -0.194 RESID 14 (E): HA 3.983 3.983 4.065 -0.082 RESID 14 (E): CA 58.408 58.408 58.852 -0.444 RESID 14 (E): CB 27.347 27.347 28.584 -1.237 RESID 14 (E): H 9.338 9.338 8.529 0.809 RESID 15 (I): HA 3.983 3.983 3.967 0.016 RESID 15 (I): H 7.160 7.160 7.409 -0.249 RESID 16 (C): HA 4.727 4.727 4.678 0.049 RESID 16 (C): H 8.042 8.042 7.963 0.079 RESID 17 (G): CA 46.446 46.446 45.635 0.811 RESID 17 (G): H 8.191 8.191 7.934 0.257 RESID 18 (G): H 8.150 8.150 7.946 0.204 RESID 19 (A): HA 4.080 4.080 4.558 -0.478 RESID 19 (A): CB 19.393 19.393 19.399 -0.006 RESID 19 (A): H 7.782 7.782 7.744 0.038 RESID 20 (A): HA 3.994 3.994 3.902 0.092 RESID 20 (A): H 8.238 8.238 8.588 -0.350 RESID 21 (G): H 8.180 8.180 8.493 -0.313 N HA C CA CB H RESID 3 (C): ----- -0.491 ----- ----- ----- -0.795 RESID 4 (S): ----- -0.264 ----- 0.134 -0.062 -0.266 RESID 5 (D): ----- -0.247 ----- ----- ----- -0.262 RESID 6 (P): ----- -0.176 ----- -0.100 ----- ----- RESID 7 (R): ----- -0.312 ----- ----- ----- -0.456 RESID 8 (F): ----- -0.216 ----- ----- 0.099 -1.302 RESID 9 (N): ----- -0.097 ----- ----- ----- 0.411 RESID 10 (Y): ----- -0.532 ----- ----- ----- 0.083 RESID 11 (D): ----- -0.097 ----- ----- ----- -0.461 RESID 12 (H): ----- 0.126 ----- ----- -2.447 -0.873 RESID 13 (P): ----- -0.194 ----- ----- ----- ----- RESID 14 (E): ----- -0.082 ----- -0.444 -1.237 0.809 RESID 15 (I): ----- 0.016 ----- ----- ----- -0.249 RESID 16 (C): ----- 0.049 ----- ----- ----- 0.079 RESID 17 (G): ----- ----- ----- 0.811 ----- 0.257 RESID 18 (G): ----- ----- ----- ----- ----- 0.204 RESID 19 (A): ----- -0.478 ----- ----- -0.006 0.038 RESID 20 (A): ----- 0.092 ----- ----- ----- -0.350 RESID 21 (G): ----- ----- ----- ----- ----- -0.313 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 23 Average Difference: 0.190 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.470 ppm Count: 4 Average Difference: -0.100 +/- 0.530 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 5 Average Difference: 0.730 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 18 Average Difference: 0.192 +/- 0.498 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.512 -0.355 RESID 2 (H): H 8.567 8.567 8.335 0.232 RESID 3 (C): HA 4.264 4.264 4.704 -0.440 RESID 3 (C): H 7.901 7.901 8.351 -0.450 RESID 4 (S): HA 3.996 3.996 4.398 -0.402 RESID 4 (S): CA 59.701 59.701 59.704 -0.003 RESID 4 (S): CB 62.904 62.904 63.392 -0.488 RESID 4 (S): H 7.625 7.625 7.903 -0.278 RESID 5 (D): HA 4.786 4.786 4.962 -0.176 RESID 5 (D): H 7.500 7.500 7.553 -0.053 RESID 6 (P): HA 4.070 4.070 4.283 -0.213 RESID 6 (P): CA 64.972 64.972 64.836 0.136 RESID 7 (R): HA 3.914 3.914 4.174 -0.260 RESID 7 (R): H 7.791 7.791 8.366 -0.575 RESID 8 (F): HA 4.014 4.014 4.731 -0.717 RESID 8 (F): CB 39.153 39.153 38.788 0.366 RESID 8 (F): H 7.691 7.691 7.805 -0.114 RESID 9 (N): HA 4.153 4.153 4.348 -0.195 RESID 9 (N): H 8.578 8.578 7.985 0.593 RESID 10 (Y): HA 3.752 3.752 4.439 -0.687 RESID 10 (Y): H 7.664 7.664 7.810 -0.146 RESID 11 (D): HA 3.988 3.988 4.108 -0.120 RESID 11 (D): H 7.710 7.710 8.400 -0.690 RESID 12 (H): HA 4.994 4.994 4.914 0.080 RESID 12 (H): CB 27.882 27.882 30.053 -2.171 RESID 12 (H): H 7.287 7.287 7.878 -0.592 RESID 13 (P): HA 4.187 4.187 4.179 0.008 RESID 14 (E): HA 3.983 3.983 4.019 -0.036 RESID 14 (E): CA 58.408 58.408 59.174 -0.766 RESID 14 (E): CB 27.347 27.347 28.229 -0.882 RESID 14 (E): H 9.338 9.338 8.657 0.681 RESID 15 (I): HA 3.983 3.983 3.732 0.251 RESID 15 (I): H 7.160 7.160 7.341 -0.181 RESID 16 (C): HA 4.727 4.727 4.334 0.393 RESID 16 (C): H 8.042 8.042 7.823 0.219 RESID 17 (G): CA 46.446 46.446 46.473 -0.027 RESID 17 (G): H 8.191 8.191 8.307 -0.116 RESID 18 (G): H 8.150 8.150 7.857 0.293 RESID 19 (A): HA 4.080 4.080 4.498 -0.418 RESID 19 (A): CB 19.393 19.393 20.176 -0.783 RESID 19 (A): H 7.782 7.782 8.039 -0.257 RESID 20 (A): HA 3.994 3.994 4.457 -0.463 RESID 20 (A): H 8.238 8.238 8.563 -0.325 RESID 21 (G): H 8.180 8.180 8.805 -0.625 N HA C CA CB H RESID 3 (C): ----- -0.440 ----- ----- ----- -0.450 RESID 4 (S): ----- -0.402 ----- -0.003 -0.488 -0.278 RESID 5 (D): ----- -0.176 ----- ----- ----- -0.053 RESID 6 (P): ----- -0.213 ----- 0.136 ----- ----- RESID 7 (R): ----- -0.260 ----- ----- ----- -0.575 RESID 8 (F): ----- -0.717 ----- ----- 0.366 -0.114 RESID 9 (N): ----- -0.195 ----- ----- ----- 0.593 RESID 10 (Y): ----- -0.687 ----- ----- ----- -0.146 RESID 11 (D): ----- -0.120 ----- ----- ----- -0.690 RESID 12 (H): ----- 0.080 ----- ----- -2.171 -0.592 RESID 13 (P): ----- 0.008 ----- ----- ----- ----- RESID 14 (E): ----- -0.036 ----- -0.766 -0.882 0.681 RESID 15 (I): ----- 0.251 ----- ----- ----- -0.181 RESID 16 (C): ----- 0.393 ----- ----- ----- 0.219 RESID 17 (G): ----- ----- ----- -0.027 ----- -0.116 RESID 18 (G): ----- ----- ----- ----- ----- 0.293 RESID 19 (A): ----- -0.418 ----- ----- -0.783 -0.257 RESID 20 (A): ----- -0.463 ----- ----- ----- -0.325 RESID 21 (G): ----- ----- ----- ----- ----- -0.625 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 23 Average Difference: 0.171 +/- 0.276 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: 0.389 ppm Count: 4 Average Difference: 0.165 +/- 0.407 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 5 Average Difference: 0.792 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 18 Average Difference: 0.132 +/- 0.404 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.777 -0.620 RESID 2 (H): H 8.567 8.567 8.313 0.254 RESID 3 (C): HA 4.264 4.264 5.023 -0.759 RESID 3 (C): H 7.901 7.901 8.553 -0.652 RESID 4 (S): HA 3.996 3.996 4.439 -0.443 RESID 4 (S): CA 59.701 59.701 60.064 -0.363 RESID 4 (S): CB 62.904 62.904 63.848 -0.944 RESID 4 (S): H 7.625 7.625 8.020 -0.395 RESID 5 (D): HA 4.786 4.786 4.967 -0.181 RESID 5 (D): H 7.500 7.500 7.852 -0.352 RESID 6 (P): HA 4.070 4.070 4.287 -0.217 RESID 6 (P): CA 64.972 64.972 64.915 0.057 RESID 7 (R): HA 3.914 3.914 4.179 -0.265 RESID 7 (R): H 7.791 7.791 8.871 -1.080 RESID 8 (F): HA 4.014 4.014 4.311 -0.297 RESID 8 (F): CB 39.153 39.153 38.788 0.365 RESID 8 (F): H 7.691 7.691 7.750 -0.059 RESID 9 (N): HA 4.153 4.153 4.223 -0.070 RESID 9 (N): H 8.578 8.578 7.916 0.662 RESID 10 (Y): HA 3.752 3.752 4.254 -0.502 RESID 10 (Y): H 7.664 7.664 7.654 0.010 RESID 11 (D): HA 3.988 3.988 4.134 -0.146 RESID 11 (D): H 7.710 7.710 8.265 -0.555 RESID 12 (H): HA 4.994 4.994 4.871 0.123 RESID 12 (H): CB 27.882 27.882 29.457 -1.575 RESID 12 (H): H 7.287 7.287 8.171 -0.884 RESID 13 (P): HA 4.187 4.187 4.538 -0.351 RESID 14 (E): HA 3.983 3.983 4.065 -0.082 RESID 14 (E): CA 58.408 58.408 59.370 -0.962 RESID 14 (E): CB 27.347 27.347 27.972 -0.625 RESID 14 (E): H 9.338 9.338 8.491 0.847 RESID 15 (I): HA 3.983 3.983 3.785 0.198 RESID 15 (I): H 7.160 7.160 7.726 -0.566 RESID 16 (C): HA 4.727 4.727 4.348 0.379 RESID 16 (C): H 8.042 8.042 7.949 0.093 RESID 17 (G): CA 46.446 46.446 45.430 1.016 RESID 17 (G): H 8.191 8.191 8.119 0.072 RESID 18 (G): H 8.150 8.150 7.732 0.418 RESID 19 (A): HA 4.080 4.080 4.551 -0.471 RESID 19 (A): CB 19.393 19.393 17.444 1.949 RESID 19 (A): H 7.782 7.782 8.218 -0.436 RESID 20 (A): HA 3.994 3.994 4.310 -0.316 RESID 20 (A): H 8.238 8.238 7.605 0.633 RESID 21 (G): H 8.180 8.180 8.760 -0.580 N HA C CA CB H RESID 3 (C): ----- -0.759 ----- ----- ----- -0.652 RESID 4 (S): ----- -0.443 ----- -0.363 -0.944 -0.395 RESID 5 (D): ----- -0.181 ----- ----- ----- -0.352 RESID 6 (P): ----- -0.217 ----- 0.057 ----- ----- RESID 7 (R): ----- -0.265 ----- ----- ----- -1.080 RESID 8 (F): ----- -0.297 ----- ----- 0.365 -0.059 RESID 9 (N): ----- -0.070 ----- ----- ----- 0.662 RESID 10 (Y): ----- -0.502 ----- ----- ----- 0.010 RESID 11 (D): ----- -0.146 ----- ----- ----- -0.555 RESID 12 (H): ----- 0.123 ----- ----- -1.575 -0.884 RESID 13 (P): ----- -0.351 ----- ----- ----- ----- RESID 14 (E): ----- -0.082 ----- -0.962 -0.625 0.847 RESID 15 (I): ----- 0.198 ----- ----- ----- -0.566 RESID 16 (C): ----- 0.379 ----- ----- ----- 0.093 RESID 17 (G): ----- ----- ----- 1.016 ----- 0.072 RESID 18 (G): ----- ----- ----- ----- ----- 0.418 RESID 19 (A): ----- -0.471 ----- ----- 1.949 -0.436 RESID 20 (A): ----- -0.316 ----- ----- ----- 0.633 RESID 21 (G): ----- ----- ----- ----- ----- -0.580 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 23 Average Difference: 0.215 +/- 0.256 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: 0.723 ppm Count: 4 Average Difference: 0.063 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 5 Average Difference: 0.166 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 18 Average Difference: 0.143 +/- 0.556 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.439 -0.282 RESID 2 (H): H 8.567 8.567 8.567 0.000 RESID 3 (C): HA 4.264 4.264 4.706 -0.442 RESID 3 (C): H 7.901 7.901 8.721 -0.820 RESID 4 (S): HA 3.996 3.996 4.640 -0.644 RESID 4 (S): CA 59.701 59.701 58.853 0.848 RESID 4 (S): CB 62.904 62.904 64.992 -2.088 RESID 4 (S): H 7.625 7.625 8.450 -0.825 RESID 5 (D): HA 4.786 4.786 4.876 -0.090 RESID 5 (D): H 7.500 7.500 7.176 0.324 RESID 6 (P): HA 4.070 4.070 4.209 -0.139 RESID 6 (P): CA 64.972 64.972 65.744 -0.772 RESID 7 (R): HA 3.914 3.914 4.523 -0.609 RESID 7 (R): H 7.791 7.791 8.489 -0.698 RESID 8 (F): HA 4.014 4.014 3.999 0.015 RESID 8 (F): CB 39.153 39.153 38.834 0.319 RESID 8 (F): H 7.691 7.691 8.412 -0.721 RESID 9 (N): HA 4.153 4.153 4.516 -0.363 RESID 9 (N): H 8.578 8.578 8.065 0.513 RESID 10 (Y): HA 3.752 3.752 4.329 -0.577 RESID 10 (Y): H 7.664 7.664 8.348 -0.684 RESID 11 (D): HA 3.988 3.988 4.236 -0.248 RESID 11 (D): H 7.710 7.710 8.124 -0.414 RESID 12 (H): HA 4.994 4.994 4.983 0.011 RESID 12 (H): CB 27.882 27.882 28.878 -0.996 RESID 12 (H): H 7.287 7.287 7.358 -0.071 RESID 13 (P): HA 4.187 4.187 4.344 -0.157 RESID 14 (E): HA 3.983 3.983 4.071 -0.088 RESID 14 (E): CA 58.408 58.408 59.013 -0.605 RESID 14 (E): CB 27.347 27.347 28.021 -0.674 RESID 14 (E): H 9.338 9.338 8.690 0.648 RESID 15 (I): HA 3.983 3.983 3.681 0.302 RESID 15 (I): H 7.160 7.160 7.587 -0.427 RESID 16 (C): HA 4.727 4.727 4.474 0.253 RESID 16 (C): H 8.042 8.042 7.886 0.156 RESID 17 (G): CA 46.446 46.446 45.364 1.082 RESID 17 (G): H 8.191 8.191 8.204 -0.013 RESID 18 (G): H 8.150 8.150 7.736 0.414 RESID 19 (A): HA 4.080 4.080 4.444 -0.364 RESID 19 (A): CB 19.393 19.393 20.015 -0.622 RESID 19 (A): H 7.782 7.782 8.203 -0.421 RESID 20 (A): HA 3.994 3.994 3.906 0.088 RESID 20 (A): H 8.238 8.238 7.732 0.506 RESID 21 (G): H 8.180 8.180 8.329 -0.149 N HA C CA CB H RESID 3 (C): ----- -0.442 ----- ----- ----- -0.820 RESID 4 (S): ----- -0.644 ----- 0.848 -2.088 -0.825 RESID 5 (D): ----- -0.090 ----- ----- ----- 0.324 RESID 6 (P): ----- -0.139 ----- -0.772 ----- ----- RESID 7 (R): ----- -0.609 ----- ----- ----- -0.698 RESID 8 (F): ----- 0.015 ----- ----- 0.319 -0.721 RESID 9 (N): ----- -0.363 ----- ----- ----- 0.513 RESID 10 (Y): ----- -0.577 ----- ----- ----- -0.684 RESID 11 (D): ----- -0.248 ----- ----- ----- -0.414 RESID 12 (H): ----- 0.011 ----- ----- -0.996 -0.071 RESID 13 (P): ----- -0.157 ----- ----- ----- ----- RESID 14 (E): ----- -0.088 ----- -0.605 -0.674 0.648 RESID 15 (I): ----- 0.302 ----- ----- ----- -0.427 RESID 16 (C): ----- 0.253 ----- ----- ----- 0.156 RESID 17 (G): ----- ----- ----- 1.082 ----- -0.013 RESID 18 (G): ----- ----- ----- ----- ----- 0.414 RESID 19 (A): ----- -0.364 ----- ----- -0.622 -0.421 RESID 20 (A): ----- 0.088 ----- ----- ----- 0.506 RESID 21 (G): ----- ----- ----- ----- ----- -0.149 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 23 Average Difference: 0.209 +/- 0.250 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: 0.844 ppm Count: 4 Average Difference: -0.138 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 5 Average Difference: 0.812 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 18 Average Difference: 0.149 +/- 0.499 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.157 4.157 4.571 -0.414 RESID 2 (H): H 8.567 8.567 8.768 -0.201 RESID 3 (C): HA 4.264 4.264 4.832 -0.568 RESID 3 (C): H 7.901 7.901 8.059 -0.158 RESID 4 (S): HA 3.996 3.996 4.330 -0.334 RESID 4 (S): CA 59.701 59.701 60.088 -0.387 RESID 4 (S): CB 62.904 62.904 63.360 -0.456 RESID 4 (S): H 7.625 7.625 8.158 -0.533 RESID 5 (D): HA 4.786 4.786 4.938 -0.152 RESID 5 (D): H 7.500 7.500 7.568 -0.068 RESID 6 (P): HA 4.070 4.070 4.169 -0.099 RESID 6 (P): CA 64.972 64.972 65.080 -0.108 RESID 7 (R): HA 3.914 3.914 4.141 -0.227 RESID 7 (R): H 7.791 7.791 8.321 -0.530 RESID 8 (F): HA 4.014 4.014 4.292 -0.278 RESID 8 (F): CB 39.153 39.153 38.897 0.256 RESID 8 (F): H 7.691 7.691 7.748 -0.057 RESID 9 (N): HA 4.153 4.153 4.335 -0.182 RESID 9 (N): H 8.578 8.578 8.129 0.449 RESID 10 (Y): HA 3.752 3.752 4.340 -0.588 RESID 10 (Y): H 7.664 7.664 7.419 0.245 RESID 11 (D): HA 3.988 3.988 4.070 -0.082 RESID 11 (D): H 7.710 7.710 8.228 -0.518 RESID 12 (H): HA 4.994 4.994 4.934 0.060 RESID 12 (H): CB 27.882 27.882 30.167 -2.285 RESID 12 (H): H 7.287 7.287 8.118 -0.831 RESID 13 (P): HA 4.187 4.187 4.210 -0.023 RESID 14 (E): HA 3.983 3.983 4.066 -0.083 RESID 14 (E): CA 58.408 58.408 58.902 -0.494 RESID 14 (E): CB 27.347 27.347 27.566 -0.219 RESID 14 (E): H 9.338 9.338 8.769 0.569 RESID 15 (I): HA 3.983 3.983 4.026 -0.043 RESID 15 (I): H 7.160 7.160 7.719 -0.559 RESID 16 (C): HA 4.727 4.727 4.437 0.290 RESID 16 (C): H 8.042 8.042 7.696 0.346 RESID 17 (G): CA 46.446 46.446 45.478 0.968 RESID 17 (G): H 8.191 8.191 8.176 0.015 RESID 18 (G): H 8.150 8.150 8.248 -0.098 RESID 19 (A): HA 4.080 4.080 4.249 -0.169 RESID 19 (A): CB 19.393 19.393 18.952 0.441 RESID 19 (A): H 7.782 7.782 8.117 -0.335 RESID 20 (A): HA 3.994 3.994 4.416 -0.422 RESID 20 (A): H 8.238 8.238 7.830 0.408 RESID 21 (G): H 8.180 8.180 8.553 -0.373 N HA C CA CB H RESID 3 (C): ----- -0.568 ----- ----- ----- -0.158 RESID 4 (S): ----- -0.334 ----- -0.387 -0.456 -0.533 RESID 5 (D): ----- -0.152 ----- ----- ----- -0.068 RESID 6 (P): ----- -0.099 ----- -0.108 ----- ----- RESID 7 (R): ----- -0.227 ----- ----- ----- -0.530 RESID 8 (F): ----- -0.278 ----- ----- 0.256 -0.057 RESID 9 (N): ----- -0.182 ----- ----- ----- 0.449 RESID 10 (Y): ----- -0.588 ----- ----- ----- 0.245 RESID 11 (D): ----- -0.082 ----- ----- ----- -0.518 RESID 12 (H): ----- 0.060 ----- ----- -2.285 -0.831 RESID 13 (P): ----- -0.023 ----- ----- ----- ----- RESID 14 (E): ----- -0.083 ----- -0.494 -0.219 0.569 RESID 15 (I): ----- -0.043 ----- ----- ----- -0.559 RESID 16 (C): ----- 0.290 ----- ----- ----- 0.346 RESID 17 (G): ----- ----- ----- 0.968 ----- 0.015 RESID 18 (G): ----- ----- ----- ----- ----- -0.098 RESID 19 (A): ----- -0.169 ----- ----- 0.441 -0.335 RESID 20 (A): ----- -0.422 ----- ----- ----- 0.408 RESID 21 (G): ----- ----- ----- ----- ----- -0.373 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 23 Average Difference: 0.135 +/- 0.257 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: 0.579 ppm Count: 4 Average Difference: 0.005 +/- 0.669 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 5 Average Difference: 0.453 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 18 Average Difference: 0.124 +/- 0.403 ppm