For BMRB entry 18970: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.243 -0.075 RESID 2 (V): CA 62.490 62.490 62.619 -0.129 RESID 2 (V): CB 33.010 33.010 31.948 1.062 RESID 2 (V): H 8.649 8.649 8.542 0.107 RESID 3 (R): HA 4.404 4.404 4.581 -0.177 RESID 3 (R): CA 56.310 56.310 54.477 1.833 RESID 3 (R): CB 31.000 31.000 30.901 0.099 RESID 3 (R): H 8.674 8.674 8.415 0.259 RESID 4 (G): CA 44.960 44.960 45.039 -0.079 RESID 4 (G): H 8.484 8.484 8.516 -0.032 RESID 5 (C): HA 4.661 4.661 5.134 -0.473 RESID 5 (C): CA 57.010 57.010 56.904 0.105 RESID 5 (C): CB 37.500 37.500 30.957 6.543 RESID 5 (C): H 8.044 8.044 8.527 -0.483 RESID 6 (W): HA 5.109 5.109 4.945 0.164 RESID 6 (W): CA 56.690 56.690 56.345 0.345 RESID 6 (W): CB 32.160 32.160 32.923 -0.763 RESID 6 (W): H 7.227 7.227 8.413 -1.186 RESID 7 (T): HA 4.330 4.330 4.269 0.061 RESID 7 (T): CA 61.850 61.850 60.906 0.944 RESID 7 (T): CB 70.440 70.440 69.975 0.465 RESID 7 (T): H 9.252 9.252 8.666 0.586 RESID 8 (K): HA 4.455 4.455 3.920 0.535 RESID 8 (K): CA 55.880 55.880 55.715 0.166 RESID 8 (K): H 8.466 8.466 8.354 0.112 RESID 9 (S): HA 4.388 4.388 4.595 -0.207 RESID 9 (S): CA 57.590 57.590 57.443 0.147 RESID 9 (S): CB 65.145 65.145 65.151 -0.006 RESID 9 (S): H 7.508 7.508 8.084 -0.576 RESID 10 (Y): HA 4.614 4.614 4.924 -0.310 RESID 10 (Y): CA 55.560 55.560 56.132 -0.572 RESID 10 (Y): CB 40.520 40.520 40.048 0.472 RESID 10 (Y): H 8.492 8.492 8.338 0.154 RESID 11 (P): HA 4.292 4.292 4.391 -0.099 RESID 11 (P): CA 62.020 62.020 61.321 0.699 RESID 11 (P): CB 32.950 32.950 31.176 1.774 RESID 12 (P): HA 4.327 4.327 4.315 0.012 RESID 12 (P): CA 63.750 63.750 62.901 0.849 RESID 12 (P): CB 32.890 32.890 32.664 0.226 RESID 13 (K): HA 4.975 4.975 4.886 0.089 RESID 13 (K): CA 53.280 53.280 52.877 0.403 RESID 13 (K): H 8.209 8.209 7.981 0.228 RESID 14 (P): HA 4.117 4.117 4.639 -0.522 RESID 14 (P): CA 62.750 62.750 62.999 -0.249 RESID 15 (C): HA 4.084 4.084 4.286 -0.202 RESID 15 (C): CA 55.390 55.390 58.320 -2.930 RESID 15 (C): CB 41.095 41.095 28.370 12.725 RESID 15 (C): H 7.860 7.860 8.221 -0.361 RESID 16 (F): HA 4.611 4.611 4.701 -0.090 RESID 16 (F): CA 57.680 57.680 56.385 1.295 RESID 16 (F): CB 40.130 40.130 40.884 -0.754 RESID 16 (F): H 8.345 8.345 8.053 0.292 RESID 17 (V): HA 3.988 3.988 4.300 -0.312 RESID 17 (V): CA 62.070 62.070 62.895 -0.826 RESID 17 (V): CB 33.360 33.360 30.343 3.017 RESID 17 (V): H 8.049 8.049 8.630 -0.581 N HA C CA CB H RESID 3 (R): ----- -0.177 ----- 1.833 0.099 0.259 RESID 4 (G): ----- ----- ----- -0.079 ----- -0.032 RESID 5 (C): ----- -0.473 ----- 0.105 6.543 -0.483 RESID 6 (W): ----- 0.164 ----- 0.345 -0.763 -1.186 RESID 7 (T): ----- 0.061 ----- 0.944 0.465 0.586 RESID 8 (K): ----- 0.535 ----- 0.166 ----- 0.112 RESID 9 (S): ----- -0.207 ----- 0.147 -0.006 -0.576 RESID 10 (Y): ----- -0.310 ----- -0.572 0.472 0.154 RESID 11 (P): ----- -0.099 ----- 0.699 1.774 ----- RESID 12 (P): ----- 0.012 ----- 0.849 0.226 ----- RESID 13 (K): ----- 0.089 ----- 0.403 ----- 0.228 RESID 14 (P): ----- -0.522 ----- -0.249 ----- ----- RESID 15 (C): ----- -0.202 ----- -2.930 12.725 -0.361 RESID 16 (F): ----- -0.090 ----- 1.295 -0.754 0.292 RESID 17 (V): ----- -0.312 ----- -0.826 3.017 -0.581 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: 17 Average Difference: 0.131 +/- 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: 1.035 ppm Count: 16 Average Difference: -0.125 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 4.279 ppm Count: 12 Average Difference: -2.072 +/- 3.911 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 13 Average Difference: 0.114 +/- 0.489 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.390 -0.222 RESID 2 (V): CA 62.490 62.490 61.806 0.684 RESID 2 (V): CB 33.010 33.010 32.684 0.326 RESID 2 (V): H 8.649 8.649 8.443 0.206 RESID 3 (R): HA 4.404 4.404 4.614 -0.210 RESID 3 (R): CA 56.310 56.310 54.955 1.355 RESID 3 (R): CB 31.000 31.000 31.821 -0.821 RESID 3 (R): H 8.674 8.674 8.529 0.145 RESID 4 (G): CA 44.960 44.960 45.447 -0.487 RESID 4 (G): H 8.484 8.484 8.472 0.012 RESID 5 (C): HA 4.661 4.661 4.777 -0.116 RESID 5 (C): CA 57.010 57.010 58.423 -1.413 RESID 5 (C): CB 37.500 37.500 28.793 8.707 RESID 5 (C): H 8.044 8.044 8.323 -0.279 RESID 6 (W): HA 5.109 5.109 4.854 0.255 RESID 6 (W): CA 56.690 56.690 56.511 0.179 RESID 6 (W): CB 32.160 32.160 32.544 -0.384 RESID 6 (W): H 7.227 7.227 8.315 -1.088 RESID 7 (T): HA 4.330 4.330 4.375 -0.045 RESID 7 (T): CA 61.850 61.850 61.072 0.778 RESID 7 (T): CB 70.440 70.440 69.863 0.577 RESID 7 (T): H 9.252 9.252 8.684 0.568 RESID 8 (K): HA 4.455 4.455 3.839 0.616 RESID 8 (K): CA 55.880 55.880 56.216 -0.336 RESID 8 (K): H 8.466 8.466 8.489 -0.023 RESID 9 (S): HA 4.388 4.388 4.346 0.042 RESID 9 (S): CA 57.590 57.590 56.437 1.153 RESID 9 (S): CB 65.145 65.145 65.171 -0.026 RESID 9 (S): H 7.508 7.508 7.639 -0.131 RESID 10 (Y): HA 4.614 4.614 4.728 -0.114 RESID 10 (Y): CA 55.560 55.560 55.591 -0.031 RESID 10 (Y): CB 40.520 40.520 38.849 1.671 RESID 10 (Y): H 8.492 8.492 8.260 0.232 RESID 11 (P): HA 4.292 4.292 4.863 -0.571 RESID 11 (P): CA 62.020 62.020 61.203 0.817 RESID 11 (P): CB 32.950 32.950 31.235 1.715 RESID 12 (P): HA 4.327 4.327 4.200 0.127 RESID 12 (P): CA 63.750 63.750 62.368 1.382 RESID 12 (P): CB 32.890 32.890 32.120 0.770 RESID 13 (K): HA 4.975 4.975 4.939 0.036 RESID 13 (K): CA 53.280 53.280 52.929 0.351 RESID 13 (K): H 8.209 8.209 7.986 0.223 RESID 14 (P): HA 4.117 4.117 4.723 -0.606 RESID 14 (P): CA 62.750 62.750 63.282 -0.532 RESID 15 (C): HA 4.084 4.084 4.494 -0.410 RESID 15 (C): CA 55.390 55.390 60.471 -5.081 RESID 15 (C): CB 41.095 41.095 27.777 13.318 RESID 15 (C): H 7.860 7.860 8.423 -0.563 RESID 16 (F): HA 4.611 4.611 4.569 0.042 RESID 16 (F): CA 57.680 57.680 57.729 -0.049 RESID 16 (F): CB 40.130 40.130 40.577 -0.447 RESID 16 (F): H 8.345 8.345 8.627 -0.282 RESID 17 (V): HA 3.988 3.988 3.309 0.679 RESID 17 (V): CA 62.070 62.070 62.242 -0.172 RESID 17 (V): CB 33.360 33.360 31.575 1.785 RESID 17 (V): H 8.049 8.049 7.532 0.517 N HA C CA CB H RESID 3 (R): ----- -0.210 ----- 1.355 -0.821 0.145 RESID 4 (G): ----- ----- ----- -0.487 ----- 0.012 RESID 5 (C): ----- -0.116 ----- -1.413 8.707 -0.279 RESID 6 (W): ----- 0.255 ----- 0.179 -0.384 -1.088 RESID 7 (T): ----- -0.045 ----- 0.778 0.577 0.568 RESID 8 (K): ----- 0.616 ----- -0.336 ----- -0.023 RESID 9 (S): ----- 0.042 ----- 1.153 -0.026 -0.131 RESID 10 (Y): ----- -0.114 ----- -0.031 1.671 0.232 RESID 11 (P): ----- -0.571 ----- 0.817 1.715 ----- RESID 12 (P): ----- 0.127 ----- 1.382 0.770 ----- RESID 13 (K): ----- 0.036 ----- 0.351 ----- 0.223 RESID 14 (P): ----- -0.606 ----- -0.532 ----- ----- RESID 15 (C): ----- -0.410 ----- -5.081 13.318 -0.563 RESID 16 (F): ----- 0.042 ----- -0.049 -0.447 -0.282 RESID 17 (V): ----- 0.679 ----- -0.172 1.785 0.517 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 17 Average Difference: 0.035 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.489 ppm Count: 16 Average Difference: 0.088 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 4.692 ppm Count: 12 Average Difference: -2.266 +/- 4.291 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 13 Average Difference: 0.036 +/- 0.449 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.014 0.154 RESID 2 (V): CA 62.490 62.490 63.647 -1.157 RESID 2 (V): CB 33.010 33.010 32.436 0.574 RESID 2 (V): H 8.649 8.649 7.783 0.866 RESID 3 (R): HA 4.404 4.404 4.000 0.404 RESID 3 (R): CA 56.310 56.310 57.435 -1.125 RESID 3 (R): CB 31.000 31.000 28.152 2.848 RESID 3 (R): H 8.674 8.674 8.505 0.169 RESID 4 (G): CA 44.960 44.960 45.439 -0.479 RESID 4 (G): H 8.484 8.484 7.942 0.542 RESID 5 (C): HA 4.661 4.661 5.047 -0.386 RESID 5 (C): CA 57.010 57.010 56.912 0.098 RESID 5 (C): CB 37.500 37.500 30.302 7.198 RESID 5 (C): H 8.044 8.044 8.312 -0.268 RESID 6 (W): HA 5.109 5.109 4.999 0.110 RESID 6 (W): CA 56.690 56.690 56.309 0.381 RESID 6 (W): CB 32.160 32.160 32.559 -0.399 RESID 6 (W): H 7.227 7.227 8.378 -1.151 RESID 7 (T): HA 4.330 4.330 4.089 0.241 RESID 7 (T): CA 61.850 61.850 60.656 1.194 RESID 7 (T): CB 70.440 70.440 69.953 0.487 RESID 7 (T): H 9.252 9.252 8.605 0.647 RESID 8 (K): HA 4.455 4.455 3.823 0.632 RESID 8 (K): CA 55.880 55.880 54.867 1.013 RESID 8 (K): H 8.466 8.466 8.258 0.208 RESID 9 (S): HA 4.388 4.388 4.272 0.116 RESID 9 (S): CA 57.590 57.590 56.469 1.121 RESID 9 (S): CB 65.145 65.145 65.257 -0.112 RESID 9 (S): H 7.508 7.508 7.629 -0.121 RESID 10 (Y): HA 4.614 4.614 4.781 -0.167 RESID 10 (Y): CA 55.560 55.560 55.425 0.135 RESID 10 (Y): CB 40.520 40.520 38.784 1.736 RESID 10 (Y): H 8.492 8.492 8.184 0.308 RESID 11 (P): HA 4.292 4.292 4.915 -0.623 RESID 11 (P): CA 62.020 62.020 61.306 0.714 RESID 11 (P): CB 32.950 32.950 31.410 1.540 RESID 12 (P): HA 4.327 4.327 4.353 -0.026 RESID 12 (P): CA 63.750 63.750 63.205 0.545 RESID 12 (P): CB 32.890 32.890 32.323 0.567 RESID 13 (K): HA 4.975 4.975 4.962 0.013 RESID 13 (K): CA 53.280 53.280 52.955 0.325 RESID 13 (K): H 8.209 8.209 8.511 -0.302 RESID 14 (P): HA 4.117 4.117 4.767 -0.650 RESID 14 (P): CA 62.750 62.750 63.322 -0.572 RESID 15 (C): HA 4.084 4.084 4.458 -0.374 RESID 15 (C): CA 55.390 55.390 58.916 -3.526 RESID 15 (C): CB 41.095 41.095 28.104 12.991 RESID 15 (C): H 7.860 7.860 8.479 -0.619 RESID 16 (F): HA 4.611 4.611 4.853 -0.242 RESID 16 (F): CA 57.680 57.680 56.884 0.796 RESID 16 (F): CB 40.130 40.130 40.640 -0.510 RESID 16 (F): H 8.345 8.345 8.180 0.166 RESID 17 (V): HA 3.988 3.988 3.783 0.205 RESID 17 (V): CA 62.070 62.070 63.730 -1.660 RESID 17 (V): CB 33.360 33.360 31.458 1.902 RESID 17 (V): H 8.049 8.049 8.677 -0.628 N HA C CA CB H RESID 3 (R): ----- 0.404 ----- -1.125 2.848 0.169 RESID 4 (G): ----- ----- ----- -0.479 ----- 0.542 RESID 5 (C): ----- -0.386 ----- 0.098 7.198 -0.268 RESID 6 (W): ----- 0.110 ----- 0.381 -0.399 -1.151 RESID 7 (T): ----- 0.241 ----- 1.194 0.487 0.647 RESID 8 (K): ----- 0.632 ----- 1.013 ----- 0.208 RESID 9 (S): ----- 0.116 ----- 1.121 -0.112 -0.121 RESID 10 (Y): ----- -0.167 ----- 0.135 1.736 0.308 RESID 11 (P): ----- -0.623 ----- 0.714 1.540 ----- RESID 12 (P): ----- -0.026 ----- 0.545 0.567 ----- RESID 13 (K): ----- 0.013 ----- 0.325 ----- -0.302 RESID 14 (P): ----- -0.650 ----- -0.572 ----- ----- RESID 15 (C): ----- -0.374 ----- -3.526 12.991 -0.619 RESID 16 (F): ----- -0.242 ----- 0.796 -0.510 0.166 RESID 17 (V): ----- 0.205 ----- -1.660 1.902 -0.628 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 17 Average Difference: 0.036 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 16 Average Difference: 0.137 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 4.463 ppm Count: 12 Average Difference: -2.402 +/- 3.929 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 13 Average Difference: 0.014 +/- 0.573 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.463 -0.295 RESID 2 (V): CA 62.490 62.490 62.228 0.262 RESID 2 (V): CB 33.010 33.010 32.640 0.370 RESID 2 (V): H 8.649 8.649 8.315 0.334 RESID 3 (R): HA 4.404 4.404 4.610 -0.206 RESID 3 (R): CA 56.310 56.310 55.089 1.221 RESID 3 (R): CB 31.000 31.000 31.880 -0.879 RESID 3 (R): H 8.674 8.674 8.590 0.084 RESID 4 (G): CA 44.960 44.960 45.127 -0.167 RESID 4 (G): H 8.484 8.484 8.700 -0.216 RESID 5 (C): HA 4.661 4.661 5.131 -0.470 RESID 5 (C): CA 57.010 57.010 56.947 0.063 RESID 5 (C): CB 37.500 37.500 30.376 7.124 RESID 5 (C): H 8.044 8.044 8.663 -0.619 RESID 6 (W): HA 5.109 5.109 4.896 0.213 RESID 6 (W): CA 56.690 56.690 56.405 0.285 RESID 6 (W): CB 32.160 32.160 33.017 -0.857 RESID 6 (W): H 7.227 7.227 8.613 -1.386 RESID 7 (T): HA 4.330 4.330 4.284 0.046 RESID 7 (T): CA 61.850 61.850 60.798 1.052 RESID 7 (T): CB 70.440 70.440 68.290 2.150 RESID 7 (T): H 9.252 9.252 8.879 0.373 RESID 8 (K): HA 4.455 4.455 3.968 0.487 RESID 8 (K): CA 55.880 55.880 55.632 0.248 RESID 8 (K): H 8.466 8.466 7.933 0.533 RESID 9 (S): HA 4.388 4.388 4.476 -0.088 RESID 9 (S): CA 57.590 57.590 57.573 0.017 RESID 9 (S): CB 65.145 65.145 64.599 0.546 RESID 9 (S): H 7.508 7.508 7.939 -0.431 RESID 10 (Y): HA 4.614 4.614 4.903 -0.289 RESID 10 (Y): CA 55.560 55.560 56.228 -0.668 RESID 10 (Y): CB 40.520 40.520 40.094 0.426 RESID 10 (Y): H 8.492 8.492 8.482 0.009 RESID 11 (P): HA 4.292 4.292 4.466 -0.174 RESID 11 (P): CA 62.020 62.020 61.506 0.514 RESID 11 (P): CB 32.950 32.950 31.059 1.891 RESID 12 (P): HA 4.327 4.327 4.647 -0.320 RESID 12 (P): CA 63.750 63.750 61.814 1.936 RESID 12 (P): CB 32.890 32.890 32.714 0.176 RESID 13 (K): HA 4.975 4.975 4.921 0.054 RESID 13 (K): CA 53.280 53.280 52.882 0.398 RESID 13 (K): H 8.209 8.209 7.718 0.491 RESID 14 (P): HA 4.117 4.117 4.736 -0.619 RESID 14 (P): CA 62.750 62.750 63.245 -0.495 RESID 15 (C): HA 4.084 4.084 4.429 -0.345 RESID 15 (C): CA 55.390 55.390 59.686 -4.296 RESID 15 (C): CB 41.095 41.095 25.934 15.161 RESID 15 (C): H 7.860 7.860 8.367 -0.507 RESID 16 (F): HA 4.611 4.611 4.770 -0.159 RESID 16 (F): CA 57.680 57.680 57.019 0.661 RESID 16 (F): CB 40.130 40.130 40.842 -0.712 RESID 16 (F): H 8.345 8.345 8.172 0.173 RESID 17 (V): HA 3.988 3.988 3.920 0.068 RESID 17 (V): CA 62.070 62.070 63.702 -1.632 RESID 17 (V): CB 33.360 33.360 31.231 2.129 RESID 17 (V): H 8.049 8.049 7.540 0.509 N HA C CA CB H RESID 3 (R): ----- -0.206 ----- 1.221 -0.879 0.084 RESID 4 (G): ----- ----- ----- -0.167 ----- -0.216 RESID 5 (C): ----- -0.470 ----- 0.063 7.124 -0.619 RESID 6 (W): ----- 0.213 ----- 0.285 -0.857 -1.386 RESID 7 (T): ----- 0.046 ----- 1.052 2.150 0.373 RESID 8 (K): ----- 0.487 ----- 0.248 ----- 0.533 RESID 9 (S): ----- -0.088 ----- 0.017 0.546 -0.431 RESID 10 (Y): ----- -0.289 ----- -0.668 0.426 0.009 RESID 11 (P): ----- -0.174 ----- 0.514 1.891 ----- RESID 12 (P): ----- -0.320 ----- 1.936 0.176 ----- RESID 13 (K): ----- 0.054 ----- 0.398 ----- 0.491 RESID 14 (P): ----- -0.619 ----- -0.495 ----- ----- RESID 15 (C): ----- -0.345 ----- -4.296 15.161 -0.507 RESID 16 (F): ----- -0.159 ----- 0.661 -0.712 0.173 RESID 17 (V): ----- 0.068 ----- -1.632 2.129 0.509 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 17 Average Difference: 0.172 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 16 Average Difference: 0.038 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 4.967 ppm Count: 12 Average Difference: -2.294 +/- 4.601 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 13 Average Difference: 0.050 +/- 0.565 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.053 0.115 RESID 2 (V): CA 62.490 62.490 63.598 -1.108 RESID 2 (V): CB 33.010 33.010 32.424 0.586 RESID 2 (V): H 8.649 8.649 8.159 0.490 RESID 3 (R): HA 4.404 4.404 3.977 0.427 RESID 3 (R): CA 56.310 56.310 58.019 -1.709 RESID 3 (R): CB 31.000 31.000 29.004 1.996 RESID 3 (R): H 8.674 8.674 9.180 -0.506 RESID 4 (G): CA 44.960 44.960 45.066 -0.106 RESID 4 (G): H 8.484 8.484 7.971 0.513 RESID 5 (C): HA 4.661 4.661 5.119 -0.458 RESID 5 (C): CA 57.010 57.010 56.669 0.341 RESID 5 (C): CB 37.500 37.500 30.686 6.814 RESID 5 (C): H 8.044 8.044 7.971 0.073 RESID 6 (W): HA 5.109 5.109 4.969 0.140 RESID 6 (W): CA 56.690 56.690 56.199 0.491 RESID 6 (W): CB 32.160 32.160 31.991 0.169 RESID 6 (W): H 7.227 7.227 8.161 -0.934 RESID 7 (T): HA 4.330 4.330 4.219 0.111 RESID 7 (T): CA 61.850 61.850 60.894 0.956 RESID 7 (T): CB 70.440 70.440 69.412 1.028 RESID 7 (T): H 9.252 9.252 8.773 0.479 RESID 8 (K): HA 4.455 4.455 3.895 0.560 RESID 8 (K): CA 55.880 55.880 54.755 1.125 RESID 8 (K): H 8.466 8.466 8.234 0.232 RESID 9 (S): HA 4.388 4.388 4.608 -0.220 RESID 9 (S): CA 57.590 57.590 56.949 0.641 RESID 9 (S): CB 65.145 65.145 64.474 0.671 RESID 9 (S): H 7.508 7.508 7.960 -0.452 RESID 10 (Y): HA 4.614 4.614 4.960 -0.346 RESID 10 (Y): CA 55.560 55.560 56.215 -0.655 RESID 10 (Y): CB 40.520 40.520 39.581 0.938 RESID 10 (Y): H 8.492 8.492 8.400 0.092 RESID 11 (P): HA 4.292 4.292 4.585 -0.293 RESID 11 (P): CA 62.020 62.020 61.481 0.539 RESID 11 (P): CB 32.950 32.950 31.227 1.723 RESID 12 (P): HA 4.327 4.327 4.493 -0.166 RESID 12 (P): CA 63.750 63.750 62.282 1.468 RESID 12 (P): CB 32.890 32.890 33.338 -0.448 RESID 13 (K): HA 4.975 4.975 4.990 -0.015 RESID 13 (K): CA 53.280 53.280 52.879 0.401 RESID 13 (K): H 8.209 8.209 8.572 -0.363 RESID 14 (P): HA 4.117 4.117 4.813 -0.696 RESID 14 (P): CA 62.750 62.750 63.111 -0.360 RESID 15 (C): HA 4.084 4.084 4.290 -0.206 RESID 15 (C): CA 55.390 55.390 61.284 -5.894 RESID 15 (C): CB 41.095 41.095 25.469 15.626 RESID 15 (C): H 7.860 7.860 8.253 -0.393 RESID 16 (F): HA 4.611 4.611 4.562 0.049 RESID 16 (F): CA 57.680 57.680 57.237 0.443 RESID 16 (F): CB 40.130 40.130 41.848 -1.718 RESID 16 (F): H 8.345 8.345 8.043 0.302 RESID 17 (V): HA 3.988 3.988 4.231 -0.243 RESID 17 (V): CA 62.070 62.070 63.184 -1.114 RESID 17 (V): CB 33.360 33.360 31.761 1.599 RESID 17 (V): H 8.049 8.049 8.671 -0.622 N HA C CA CB H RESID 3 (R): ----- 0.427 ----- -1.709 1.996 -0.506 RESID 4 (G): ----- ----- ----- -0.106 ----- 0.513 RESID 5 (C): ----- -0.458 ----- 0.341 6.814 0.073 RESID 6 (W): ----- 0.140 ----- 0.491 0.169 -0.934 RESID 7 (T): ----- 0.111 ----- 0.956 1.028 0.479 RESID 8 (K): ----- 0.560 ----- 1.125 ----- 0.232 RESID 9 (S): ----- -0.220 ----- 0.641 0.671 -0.452 RESID 10 (Y): ----- -0.346 ----- -0.655 0.938 0.092 RESID 11 (P): ----- -0.293 ----- 0.539 1.723 ----- RESID 12 (P): ----- -0.166 ----- 1.468 -0.448 ----- RESID 13 (K): ----- -0.015 ----- 0.401 ----- -0.363 RESID 14 (P): ----- -0.696 ----- -0.360 ----- ----- RESID 15 (C): ----- -0.206 ----- -5.894 15.626 -0.393 RESID 16 (F): ----- 0.049 ----- 0.443 -1.718 0.302 RESID 17 (V): ----- -0.243 ----- -1.114 1.599 -0.622 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: 17 Average Difference: 0.067 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.704 ppm Count: 16 Average Difference: 0.284 +/- 1.735 ppm DATA CS_STAT_INFO CB RMS: 5.050 ppm Count: 12 Average Difference: -2.415 +/- 4.632 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 13 Average Difference: 0.084 +/- 0.484 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.549 -0.381 RESID 2 (V): CA 62.490 62.490 61.834 0.657 RESID 2 (V): CB 33.010 33.010 33.028 -0.018 RESID 2 (V): H 8.649 8.649 8.301 0.348 RESID 3 (R): HA 4.404 4.404 4.464 -0.060 RESID 3 (R): CA 56.310 56.310 56.103 0.207 RESID 3 (R): CB 31.000 31.000 32.791 -1.791 RESID 3 (R): H 8.674 8.674 8.632 0.042 RESID 4 (G): CA 44.960 44.960 45.147 -0.187 RESID 4 (G): H 8.484 8.484 8.597 -0.113 RESID 5 (C): HA 4.661 4.661 5.174 -0.513 RESID 5 (C): CA 57.010 57.010 56.619 0.391 RESID 5 (C): CB 37.500 37.500 30.905 6.595 RESID 5 (C): H 8.044 8.044 8.178 -0.134 RESID 6 (W): HA 5.109 5.109 4.855 0.254 RESID 6 (W): CA 56.690 56.690 56.371 0.319 RESID 6 (W): CB 32.160 32.160 33.016 -0.856 RESID 6 (W): H 7.227 7.227 8.484 -1.257 RESID 7 (T): HA 4.330 4.330 4.308 0.022 RESID 7 (T): CA 61.850 61.850 60.817 1.033 RESID 7 (T): CB 70.440 70.440 69.067 1.373 RESID 7 (T): H 9.252 9.252 8.718 0.534 RESID 8 (K): HA 4.455 4.455 4.113 0.342 RESID 8 (K): CA 55.880 55.880 56.145 -0.265 RESID 8 (K): H 8.466 8.466 8.356 0.110 RESID 9 (S): HA 4.388 4.388 4.561 -0.173 RESID 9 (S): CA 57.590 57.590 57.175 0.415 RESID 9 (S): CB 65.145 65.145 64.653 0.492 RESID 9 (S): H 7.508 7.508 7.924 -0.416 RESID 10 (Y): HA 4.614 4.614 4.973 -0.359 RESID 10 (Y): CA 55.560 55.560 55.974 -0.414 RESID 10 (Y): CB 40.520 40.520 39.641 0.879 RESID 10 (Y): H 8.492 8.492 8.402 0.090 RESID 11 (P): HA 4.292 4.292 4.646 -0.353 RESID 11 (P): CA 62.020 62.020 61.350 0.670 RESID 11 (P): CB 32.950 32.950 31.164 1.786 RESID 12 (P): HA 4.327 4.327 4.443 -0.116 RESID 12 (P): CA 63.750 63.750 62.026 1.724 RESID 12 (P): CB 32.890 32.890 32.594 0.296 RESID 13 (K): HA 4.975 4.975 4.950 0.025 RESID 13 (K): CA 53.280 53.280 52.889 0.391 RESID 13 (K): H 8.209 8.209 7.755 0.454 RESID 14 (P): HA 4.117 4.117 4.762 -0.645 RESID 14 (P): CA 62.750 62.750 63.339 -0.589 RESID 15 (C): HA 4.084 4.084 4.624 -0.540 RESID 15 (C): CA 55.390 55.390 57.773 -2.383 RESID 15 (C): CB 41.095 41.095 29.692 11.403 RESID 15 (C): H 7.860 7.860 8.301 -0.441 RESID 16 (F): HA 4.611 4.611 4.993 -0.382 RESID 16 (F): CA 57.680 57.680 56.365 1.315 RESID 16 (F): CB 40.130 40.130 40.293 -0.163 RESID 16 (F): H 8.345 8.345 7.623 0.722 RESID 17 (V): HA 3.988 3.988 4.271 -0.283 RESID 17 (V): CA 62.070 62.070 62.177 -0.107 RESID 17 (V): CB 33.360 33.360 34.663 -1.302 RESID 17 (V): H 8.049 8.049 8.497 -0.448 N HA C CA CB H RESID 3 (R): ----- -0.060 ----- 0.207 -1.791 0.042 RESID 4 (G): ----- ----- ----- -0.187 ----- -0.113 RESID 5 (C): ----- -0.513 ----- 0.391 6.595 -0.134 RESID 6 (W): ----- 0.254 ----- 0.319 -0.856 -1.257 RESID 7 (T): ----- 0.022 ----- 1.033 1.373 0.534 RESID 8 (K): ----- 0.342 ----- -0.265 ----- 0.110 RESID 9 (S): ----- -0.173 ----- 0.415 0.492 -0.416 RESID 10 (Y): ----- -0.359 ----- -0.414 0.879 0.090 RESID 11 (P): ----- -0.353 ----- 0.670 1.786 ----- RESID 12 (P): ----- -0.116 ----- 1.724 0.296 ----- RESID 13 (K): ----- 0.025 ----- 0.391 ----- 0.454 RESID 14 (P): ----- -0.645 ----- -0.589 ----- ----- RESID 15 (C): ----- -0.540 ----- -2.383 11.403 -0.441 RESID 16 (F): ----- -0.382 ----- 1.315 -0.163 0.722 RESID 17 (V): ----- -0.283 ----- -0.107 -1.302 -0.448 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 17 Average Difference: 0.218 +/- 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: 0.921 ppm Count: 16 Average Difference: -0.199 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 3.930 ppm Count: 12 Average Difference: -1.558 +/- 3.769 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 13 Average Difference: 0.039 +/- 0.526 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.350 -0.182 RESID 2 (V): CA 62.490 62.490 62.105 0.385 RESID 2 (V): CB 33.010 33.010 32.821 0.189 RESID 2 (V): H 8.649 8.649 8.457 0.192 RESID 3 (R): HA 4.404 4.404 4.628 -0.224 RESID 3 (R): CA 56.310 56.310 54.687 1.623 RESID 3 (R): CB 31.000 31.000 31.334 -0.334 RESID 3 (R): H 8.674 8.674 8.477 0.197 RESID 4 (G): CA 44.960 44.960 45.667 -0.708 RESID 4 (G): H 8.484 8.484 8.419 0.065 RESID 5 (C): HA 4.661 4.661 4.934 -0.273 RESID 5 (C): CA 57.010 57.010 58.117 -1.107 RESID 5 (C): CB 37.500 37.500 29.198 8.302 RESID 5 (C): H 8.044 8.044 8.299 -0.255 RESID 6 (W): HA 5.109 5.109 4.878 0.231 RESID 6 (W): CA 56.690 56.690 56.145 0.545 RESID 6 (W): CB 32.160 32.160 32.852 -0.692 RESID 6 (W): H 7.227 7.227 8.505 -1.278 RESID 7 (T): HA 4.330 4.330 4.353 -0.023 RESID 7 (T): CA 61.850 61.850 60.780 1.070 RESID 7 (T): CB 70.440 70.440 69.685 0.755 RESID 7 (T): H 9.252 9.252 8.675 0.577 RESID 8 (K): HA 4.455 4.455 3.951 0.504 RESID 8 (K): CA 55.880 55.880 55.391 0.489 RESID 8 (K): H 8.466 8.466 8.481 -0.015 RESID 9 (S): HA 4.388 4.388 4.624 -0.236 RESID 9 (S): CA 57.590 57.590 57.082 0.508 RESID 9 (S): CB 65.145 65.145 65.240 -0.095 RESID 9 (S): H 7.508 7.508 7.794 -0.286 RESID 10 (Y): HA 4.614 4.614 4.818 -0.204 RESID 10 (Y): CA 55.560 55.560 56.363 -0.803 RESID 10 (Y): CB 40.520 40.520 39.602 0.917 RESID 10 (Y): H 8.492 8.492 8.381 0.111 RESID 11 (P): HA 4.292 4.292 4.577 -0.285 RESID 11 (P): CA 62.020 62.020 61.339 0.681 RESID 11 (P): CB 32.950 32.950 31.208 1.742 RESID 12 (P): HA 4.327 4.327 4.253 0.074 RESID 12 (P): CA 63.750 63.750 62.168 1.582 RESID 12 (P): CB 32.890 32.890 32.775 0.115 RESID 13 (K): HA 4.975 4.975 4.960 0.015 RESID 13 (K): CA 53.280 53.280 53.019 0.261 RESID 13 (K): H 8.209 8.209 7.637 0.572 RESID 14 (P): HA 4.117 4.117 4.764 -0.647 RESID 14 (P): CA 62.750 62.750 63.140 -0.390 RESID 15 (C): HA 4.084 4.084 4.393 -0.309 RESID 15 (C): CA 55.390 55.390 57.741 -2.351 RESID 15 (C): CB 41.095 41.095 28.613 12.482 RESID 15 (C): H 7.860 7.860 8.070 -0.210 RESID 16 (F): HA 4.611 4.611 4.748 -0.137 RESID 16 (F): CA 57.680 57.680 58.066 -0.386 RESID 16 (F): CB 40.130 40.130 38.796 1.334 RESID 16 (F): H 8.345 8.345 8.470 -0.125 RESID 17 (V): HA 3.988 3.988 4.431 -0.443 RESID 17 (V): CA 62.070 62.070 61.117 0.953 RESID 17 (V): CB 33.360 33.360 33.702 -0.342 RESID 17 (V): H 8.049 8.049 8.497 -0.448 N HA C CA CB H RESID 3 (R): ----- -0.224 ----- 1.623 -0.334 0.197 RESID 4 (G): ----- ----- ----- -0.708 ----- 0.065 RESID 5 (C): ----- -0.273 ----- -1.107 8.302 -0.255 RESID 6 (W): ----- 0.231 ----- 0.545 -0.692 -1.278 RESID 7 (T): ----- -0.023 ----- 1.070 0.755 0.577 RESID 8 (K): ----- 0.504 ----- 0.489 ----- -0.015 RESID 9 (S): ----- -0.236 ----- 0.508 -0.095 -0.286 RESID 10 (Y): ----- -0.204 ----- -0.803 0.917 0.111 RESID 11 (P): ----- -0.285 ----- 0.681 1.742 ----- RESID 12 (P): ----- 0.074 ----- 1.582 0.115 ----- RESID 13 (K): ----- 0.015 ----- 0.261 ----- 0.572 RESID 14 (P): ----- -0.647 ----- -0.390 ----- ----- RESID 15 (C): ----- -0.309 ----- -2.351 12.482 -0.210 RESID 16 (F): ----- -0.137 ----- -0.386 1.334 -0.125 RESID 17 (V): ----- -0.443 ----- 0.953 -0.342 -0.448 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: 17 Average Difference: 0.128 +/- 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: 1.027 ppm Count: 16 Average Difference: -0.147 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 4.394 ppm Count: 12 Average Difference: -2.031 +/- 4.070 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 13 Average Difference: 0.069 +/- 0.477 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.584 -0.416 RESID 2 (V): CA 62.490 62.490 61.481 1.008 RESID 2 (V): CB 33.010 33.010 34.750 -1.740 RESID 2 (V): H 8.649 8.649 8.807 -0.158 RESID 3 (R): HA 4.404 4.404 4.594 -0.190 RESID 3 (R): CA 56.310 56.310 55.466 0.844 RESID 3 (R): CB 31.000 31.000 30.257 0.743 RESID 3 (R): H 8.674 8.674 8.601 0.073 RESID 4 (G): CA 44.960 44.960 44.907 0.052 RESID 4 (G): H 8.484 8.484 8.071 0.413 RESID 5 (C): HA 4.661 4.661 5.235 -0.574 RESID 5 (C): CA 57.010 57.010 56.481 0.529 RESID 5 (C): CB 37.500 37.500 31.050 6.450 RESID 5 (C): H 8.044 8.044 8.246 -0.202 RESID 6 (W): HA 5.109 5.109 4.967 0.142 RESID 6 (W): CA 56.690 56.690 56.163 0.527 RESID 6 (W): CB 32.160 32.160 32.208 -0.048 RESID 6 (W): H 7.227 7.227 8.691 -1.464 RESID 7 (T): HA 4.330 4.330 4.233 0.097 RESID 7 (T): CA 61.850 61.850 61.212 0.637 RESID 7 (T): CB 70.440 70.440 70.065 0.375 RESID 7 (T): H 9.252 9.252 8.774 0.478 RESID 8 (K): HA 4.455 4.455 4.380 0.075 RESID 8 (K): CA 55.880 55.880 55.581 0.299 RESID 8 (K): H 8.466 8.466 8.401 0.065 RESID 9 (S): HA 4.388 4.388 4.590 -0.202 RESID 9 (S): CA 57.590 57.590 57.447 0.143 RESID 9 (S): CB 65.145 65.145 65.324 -0.179 RESID 9 (S): H 7.508 7.508 8.201 -0.693 RESID 10 (Y): HA 4.614 4.614 4.895 -0.281 RESID 10 (Y): CA 55.560 55.560 55.894 -0.334 RESID 10 (Y): CB 40.520 40.520 39.834 0.686 RESID 10 (Y): H 8.492 8.492 8.373 0.119 RESID 11 (P): HA 4.292 4.292 4.494 -0.202 RESID 11 (P): CA 62.020 62.020 61.093 0.927 RESID 11 (P): CB 32.950 32.950 30.993 1.957 RESID 12 (P): HA 4.327 4.327 4.228 0.099 RESID 12 (P): CA 63.750 63.750 62.901 0.849 RESID 12 (P): CB 32.890 32.890 31.963 0.927 RESID 13 (K): HA 4.975 4.975 5.036 -0.061 RESID 13 (K): CA 53.280 53.280 53.203 0.077 RESID 13 (K): H 8.209 8.209 7.825 0.384 RESID 14 (P): HA 4.117 4.117 4.831 -0.714 RESID 14 (P): CA 62.750 62.750 63.298 -0.548 RESID 15 (C): HA 4.084 4.084 4.714 -0.630 RESID 15 (C): CA 55.390 55.390 56.913 -1.523 RESID 15 (C): CB 41.095 41.095 24.646 16.449 RESID 15 (C): H 7.860 7.860 8.700 -0.840 RESID 16 (F): HA 4.611 4.611 4.731 -0.120 RESID 16 (F): CA 57.680 57.680 58.105 -0.425 RESID 16 (F): CB 40.130 40.130 39.734 0.396 RESID 16 (F): H 8.345 8.345 8.398 -0.053 RESID 17 (V): HA 3.988 3.988 3.375 0.613 RESID 17 (V): CA 62.070 62.070 65.172 -3.102 RESID 17 (V): CB 33.360 33.360 30.658 2.702 RESID 17 (V): H 8.049 8.049 8.500 -0.451 N HA C CA CB H RESID 3 (R): ----- -0.190 ----- 0.844 0.743 0.073 RESID 4 (G): ----- ----- ----- 0.052 ----- 0.413 RESID 5 (C): ----- -0.574 ----- 0.529 6.450 -0.202 RESID 6 (W): ----- 0.142 ----- 0.527 -0.048 -1.464 RESID 7 (T): ----- 0.097 ----- 0.637 0.375 0.478 RESID 8 (K): ----- 0.075 ----- 0.299 ----- 0.065 RESID 9 (S): ----- -0.202 ----- 0.143 -0.179 -0.693 RESID 10 (Y): ----- -0.281 ----- -0.334 0.686 0.119 RESID 11 (P): ----- -0.202 ----- 0.927 1.957 ----- RESID 12 (P): ----- 0.099 ----- 0.849 0.927 ----- RESID 13 (K): ----- -0.061 ----- 0.077 ----- 0.384 RESID 14 (P): ----- -0.714 ----- -0.548 ----- ----- RESID 15 (C): ----- -0.630 ----- -1.523 16.449 -0.840 RESID 16 (F): ----- -0.120 ----- -0.425 0.396 -0.053 RESID 17 (V): ----- 0.613 ----- -3.102 2.702 -0.451 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 17 Average Difference: 0.164 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 16 Average Difference: 0.002 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 5.232 ppm Count: 12 Average Difference: -2.393 +/- 4.860 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 13 Average Difference: 0.179 +/- 0.559 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.149 0.019 RESID 2 (V): CA 62.490 62.490 63.472 -0.982 RESID 2 (V): CB 33.010 33.010 33.171 -0.161 RESID 2 (V): H 8.649 8.649 8.663 -0.014 RESID 3 (R): HA 4.404 4.404 4.712 -0.308 RESID 3 (R): CA 56.310 56.310 54.596 1.714 RESID 3 (R): CB 31.000 31.000 31.422 -0.421 RESID 3 (R): H 8.674 8.674 8.067 0.607 RESID 4 (G): CA 44.960 44.960 45.233 -0.273 RESID 4 (G): H 8.484 8.484 8.428 0.056 RESID 5 (C): HA 4.661 4.661 5.034 -0.373 RESID 5 (C): CA 57.010 57.010 56.129 0.881 RESID 5 (C): CB 37.500 37.500 29.825 7.675 RESID 5 (C): H 8.044 8.044 8.113 -0.069 RESID 6 (W): HA 5.109 5.109 4.766 0.343 RESID 6 (W): CA 56.690 56.690 56.333 0.357 RESID 6 (W): CB 32.160 32.160 31.889 0.271 RESID 6 (W): H 7.227 7.227 8.424 -1.197 RESID 7 (T): HA 4.330 4.330 4.220 0.110 RESID 7 (T): CA 61.850 61.850 60.944 0.906 RESID 7 (T): CB 70.440 70.440 69.966 0.474 RESID 7 (T): H 9.252 9.252 8.750 0.502 RESID 8 (K): HA 4.455 4.455 4.126 0.329 RESID 8 (K): CA 55.880 55.880 55.560 0.320 RESID 8 (K): H 8.466 8.466 8.344 0.122 RESID 9 (S): HA 4.388 4.388 4.494 -0.106 RESID 9 (S): CA 57.590 57.590 57.049 0.541 RESID 9 (S): CB 65.145 65.145 65.262 -0.117 RESID 9 (S): H 7.508 7.508 7.890 -0.382 RESID 10 (Y): HA 4.614 4.614 4.726 -0.112 RESID 10 (Y): CA 55.560 55.560 55.819 -0.259 RESID 10 (Y): CB 40.520 40.520 39.166 1.355 RESID 10 (Y): H 8.492 8.492 8.329 0.163 RESID 11 (P): HA 4.292 4.292 4.865 -0.573 RESID 11 (P): CA 62.020 62.020 61.304 0.716 RESID 11 (P): CB 32.950 32.950 31.299 1.651 RESID 12 (P): HA 4.327 4.327 4.173 0.154 RESID 12 (P): CA 63.750 63.750 62.319 1.431 RESID 12 (P): CB 32.890 32.890 32.240 0.650 RESID 13 (K): HA 4.975 4.975 4.951 0.024 RESID 13 (K): CA 53.280 53.280 52.927 0.353 RESID 13 (K): H 8.209 8.209 7.699 0.510 RESID 14 (P): HA 4.117 4.117 4.659 -0.542 RESID 14 (P): CA 62.750 62.750 63.190 -0.440 RESID 15 (C): HA 4.084 4.084 4.214 -0.130 RESID 15 (C): CA 55.390 55.390 59.701 -4.311 RESID 15 (C): CB 41.095 41.095 28.146 12.948 RESID 15 (C): H 7.860 7.860 8.107 -0.247 RESID 16 (F): HA 4.611 4.611 4.600 0.011 RESID 16 (F): CA 57.680 57.680 57.794 -0.113 RESID 16 (F): CB 40.130 40.130 40.304 -0.174 RESID 16 (F): H 8.345 8.345 8.499 -0.154 RESID 17 (V): HA 3.988 3.988 4.188 -0.200 RESID 17 (V): CA 62.070 62.070 62.773 -0.703 RESID 17 (V): CB 33.360 33.360 31.361 1.999 RESID 17 (V): H 8.049 8.049 8.596 -0.547 N HA C CA CB H RESID 3 (R): ----- -0.308 ----- 1.714 -0.421 0.607 RESID 4 (G): ----- ----- ----- -0.273 ----- 0.056 RESID 5 (C): ----- -0.373 ----- 0.881 7.675 -0.069 RESID 6 (W): ----- 0.343 ----- 0.357 0.271 -1.197 RESID 7 (T): ----- 0.110 ----- 0.906 0.474 0.502 RESID 8 (K): ----- 0.329 ----- 0.320 ----- 0.122 RESID 9 (S): ----- -0.106 ----- 0.541 -0.117 -0.382 RESID 10 (Y): ----- -0.112 ----- -0.259 1.355 0.163 RESID 11 (P): ----- -0.573 ----- 0.716 1.651 ----- RESID 12 (P): ----- 0.154 ----- 1.431 0.650 ----- RESID 13 (K): ----- 0.024 ----- 0.353 ----- 0.510 RESID 14 (P): ----- -0.542 ----- -0.440 ----- ----- RESID 15 (C): ----- -0.130 ----- -4.311 12.948 -0.247 RESID 16 (F): ----- 0.011 ----- -0.113 -0.174 -0.154 RESID 17 (V): ----- -0.200 ----- -0.703 1.999 -0.547 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 17 Average Difference: 0.093 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 16 Average Difference: -0.009 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 4.436 ppm Count: 12 Average Difference: -2.179 +/- 4.035 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 13 Average Difference: 0.050 +/- 0.488 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 3.705 0.463 RESID 2 (V): CA 62.490 62.490 63.633 -1.143 RESID 2 (V): CB 33.010 33.010 31.948 1.062 RESID 2 (V): H 8.649 8.649 8.541 0.108 RESID 3 (R): HA 4.404 4.404 4.179 0.225 RESID 3 (R): CA 56.310 56.310 55.988 0.322 RESID 3 (R): CB 31.000 31.000 29.635 1.365 RESID 3 (R): H 8.674 8.674 8.445 0.229 RESID 4 (G): CA 44.960 44.960 45.059 -0.099 RESID 4 (G): H 8.484 8.484 8.426 0.058 RESID 5 (C): HA 4.661 4.661 4.854 -0.193 RESID 5 (C): CA 57.010 57.010 57.633 -0.623 RESID 5 (C): CB 37.500 37.500 28.102 9.398 RESID 5 (C): H 8.044 8.044 7.935 0.109 RESID 6 (W): HA 5.109 5.109 4.905 0.204 RESID 6 (W): CA 56.690 56.690 55.669 1.021 RESID 6 (W): CB 32.160 32.160 33.011 -0.851 RESID 6 (W): H 7.227 7.227 8.702 -1.475 RESID 7 (T): HA 4.330 4.330 4.713 -0.383 RESID 7 (T): CA 61.850 61.850 61.045 0.805 RESID 7 (T): CB 70.440 70.440 70.149 0.291 RESID 7 (T): H 9.252 9.252 8.702 0.550 RESID 8 (K): HA 4.455 4.455 4.360 0.095 RESID 8 (K): CA 55.880 55.880 56.938 -1.058 RESID 8 (K): H 8.466 8.466 8.718 -0.252 RESID 9 (S): HA 4.388 4.388 4.678 -0.290 RESID 9 (S): CA 57.590 57.590 57.467 0.123 RESID 9 (S): CB 65.145 65.145 65.425 -0.280 RESID 9 (S): H 7.508 7.508 8.345 -0.837 RESID 10 (Y): HA 4.614 4.614 4.895 -0.281 RESID 10 (Y): CA 55.560 55.560 55.614 -0.054 RESID 10 (Y): CB 40.520 40.520 39.537 0.983 RESID 10 (Y): H 8.492 8.492 8.363 0.129 RESID 11 (P): HA 4.292 4.292 4.491 -0.199 RESID 11 (P): CA 62.020 62.020 61.215 0.805 RESID 11 (P): CB 32.950 32.950 30.976 1.974 RESID 12 (P): HA 4.327 4.327 4.616 -0.289 RESID 12 (P): CA 63.750 63.750 63.317 0.433 RESID 12 (P): CB 32.890 32.890 32.093 0.797 RESID 13 (K): HA 4.975 4.975 4.919 0.056 RESID 13 (K): CA 53.280 53.280 53.101 0.179 RESID 13 (K): H 8.209 8.209 8.339 -0.130 RESID 14 (P): HA 4.117 4.117 4.371 -0.254 RESID 14 (P): CA 62.750 62.750 61.617 1.133 RESID 15 (C): HA 4.084 4.084 4.341 -0.257 RESID 15 (C): CA 55.390 55.390 59.575 -4.185 RESID 15 (C): CB 41.095 41.095 26.167 14.928 RESID 15 (C): H 7.860 7.860 8.153 -0.293 RESID 16 (F): HA 4.611 4.611 4.545 0.066 RESID 16 (F): CA 57.680 57.680 57.719 -0.039 RESID 16 (F): CB 40.130 40.130 38.598 1.532 RESID 16 (F): H 8.345 8.345 8.637 -0.292 RESID 17 (V): HA 3.988 3.988 4.370 -0.382 RESID 17 (V): CA 62.070 62.070 60.678 1.392 RESID 17 (V): CB 33.360 33.360 34.935 -1.575 RESID 17 (V): H 8.049 8.049 8.182 -0.133 N HA C CA CB H RESID 3 (R): ----- 0.225 ----- 0.322 1.365 0.229 RESID 4 (G): ----- ----- ----- -0.099 ----- 0.058 RESID 5 (C): ----- -0.193 ----- -0.623 9.398 0.109 RESID 6 (W): ----- 0.204 ----- 1.021 -0.851 -1.475 RESID 7 (T): ----- -0.383 ----- 0.805 0.291 0.550 RESID 8 (K): ----- 0.095 ----- -1.058 ----- -0.252 RESID 9 (S): ----- -0.290 ----- 0.123 -0.280 -0.837 RESID 10 (Y): ----- -0.281 ----- -0.054 0.983 0.129 RESID 11 (P): ----- -0.199 ----- 0.805 1.974 ----- RESID 12 (P): ----- -0.289 ----- 0.433 0.797 ----- RESID 13 (K): ----- 0.056 ----- 0.179 ----- -0.130 RESID 14 (P): ----- -0.254 ----- 1.133 ----- ----- RESID 15 (C): ----- -0.257 ----- -4.185 14.928 -0.293 RESID 16 (F): ----- 0.066 ----- -0.039 1.532 -0.292 RESID 17 (V): ----- -0.382 ----- 1.392 -1.575 -0.133 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 17 Average Difference: 0.094 +/- 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: 1.281 ppm Count: 16 Average Difference: 0.062 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 5.207 ppm Count: 12 Average Difference: -2.469 +/- 4.789 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 13 Average Difference: 0.171 +/- 0.513 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.089 0.079 RESID 2 (V): CA 62.490 62.490 62.634 -0.144 RESID 2 (V): CB 33.010 33.010 31.784 1.226 RESID 2 (V): H 8.649 8.649 8.209 0.440 RESID 3 (R): HA 4.404 4.404 4.615 -0.211 RESID 3 (R): CA 56.310 56.310 55.513 0.797 RESID 3 (R): CB 31.000 31.000 32.998 -1.998 RESID 3 (R): H 8.674 8.674 8.356 0.318 RESID 4 (G): CA 44.960 44.960 45.062 -0.102 RESID 4 (G): H 8.484 8.484 8.697 -0.213 RESID 5 (C): HA 4.661 4.661 5.015 -0.354 RESID 5 (C): CA 57.010 57.010 57.873 -0.863 RESID 5 (C): CB 37.500 37.500 28.613 8.886 RESID 5 (C): H 8.044 8.044 8.158 -0.114 RESID 6 (W): HA 5.109 5.109 4.936 0.173 RESID 6 (W): CA 56.690 56.690 56.632 0.058 RESID 6 (W): CB 32.160 32.160 31.408 0.752 RESID 6 (W): H 7.227 7.227 8.449 -1.222 RESID 7 (T): HA 4.330 4.330 4.196 0.134 RESID 7 (T): CA 61.850 61.850 60.568 1.282 RESID 7 (T): CB 70.440 70.440 69.874 0.567 RESID 7 (T): H 9.252 9.252 8.618 0.634 RESID 8 (K): HA 4.455 4.455 3.818 0.637 RESID 8 (K): CA 55.880 55.880 55.650 0.230 RESID 8 (K): H 8.466 8.466 8.313 0.153 RESID 9 (S): HA 4.388 4.388 4.556 -0.168 RESID 9 (S): CA 57.590 57.590 57.321 0.269 RESID 9 (S): CB 65.145 65.145 64.774 0.371 RESID 9 (S): H 7.508 7.508 7.933 -0.425 RESID 10 (Y): HA 4.614 4.614 5.017 -0.403 RESID 10 (Y): CA 55.560 55.560 55.884 -0.324 RESID 10 (Y): CB 40.520 40.520 39.873 0.647 RESID 10 (Y): H 8.492 8.492 8.356 0.136 RESID 11 (P): HA 4.292 4.292 4.395 -0.103 RESID 11 (P): CA 62.020 62.020 61.270 0.750 RESID 11 (P): CB 32.950 32.950 31.165 1.785 RESID 12 (P): HA 4.327 4.327 4.332 -0.005 RESID 12 (P): CA 63.750 63.750 63.298 0.452 RESID 12 (P): CB 32.890 32.890 31.887 1.003 RESID 13 (K): HA 4.975 4.975 4.968 0.007 RESID 13 (K): CA 53.280 53.280 52.962 0.318 RESID 13 (K): H 8.209 8.209 8.128 0.081 RESID 14 (P): HA 4.117 4.117 4.779 -0.662 RESID 14 (P): CA 62.750 62.750 63.077 -0.327 RESID 15 (C): HA 4.084 4.084 4.603 -0.519 RESID 15 (C): CA 55.390 55.390 57.975 -2.585 RESID 15 (C): CB 41.095 41.095 28.679 12.416 RESID 15 (C): H 7.860 7.860 8.382 -0.522 RESID 16 (F): HA 4.611 4.611 4.648 -0.037 RESID 16 (F): CA 57.680 57.680 57.821 -0.141 RESID 16 (F): CB 40.130 40.130 39.848 0.282 RESID 16 (F): H 8.345 8.345 8.757 -0.412 RESID 17 (V): HA 3.988 3.988 4.096 -0.108 RESID 17 (V): CA 62.070 62.070 61.805 0.265 RESID 17 (V): CB 33.360 33.360 30.501 2.859 RESID 17 (V): H 8.049 8.049 7.394 0.655 N HA C CA CB H RESID 3 (R): ----- -0.211 ----- 0.797 -1.998 0.318 RESID 4 (G): ----- ----- ----- -0.102 ----- -0.213 RESID 5 (C): ----- -0.354 ----- -0.863 8.886 -0.114 RESID 6 (W): ----- 0.173 ----- 0.058 0.752 -1.222 RESID 7 (T): ----- 0.134 ----- 1.282 0.567 0.634 RESID 8 (K): ----- 0.637 ----- 0.230 ----- 0.153 RESID 9 (S): ----- -0.168 ----- 0.269 0.371 -0.425 RESID 10 (Y): ----- -0.403 ----- -0.324 0.647 0.136 RESID 11 (P): ----- -0.103 ----- 0.750 1.785 ----- RESID 12 (P): ----- -0.005 ----- 0.452 1.003 ----- RESID 13 (K): ----- 0.007 ----- 0.318 ----- 0.081 RESID 14 (P): ----- -0.662 ----- -0.327 ----- ----- RESID 15 (C): ----- -0.519 ----- -2.585 12.416 -0.522 RESID 16 (F): ----- -0.037 ----- -0.141 0.282 -0.412 RESID 17 (V): ----- -0.108 ----- 0.265 2.859 0.655 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 17 Average Difference: 0.098 +/- 0.296 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: 0.831 ppm Count: 16 Average Difference: 0.004 +/- 0.858 ppm DATA CS_STAT_INFO CB RMS: 4.587 ppm Count: 12 Average Difference: -2.400 +/- 4.083 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 13 Average Difference: 0.038 +/- 0.527 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.542 -0.374 RESID 2 (V): CA 62.490 62.490 62.319 0.171 RESID 2 (V): CB 33.010 33.010 32.377 0.633 RESID 2 (V): H 8.649 8.649 8.646 0.003 RESID 3 (R): HA 4.404 4.404 3.964 0.440 RESID 3 (R): CA 56.310 56.310 57.300 -0.990 RESID 3 (R): CB 31.000 31.000 29.455 1.545 RESID 3 (R): H 8.674 8.674 8.947 -0.273 RESID 4 (G): CA 44.960 44.960 44.906 0.054 RESID 4 (G): H 8.484 8.484 8.192 0.292 RESID 5 (C): HA 4.661 4.661 4.771 -0.110 RESID 5 (C): CA 57.010 57.010 58.434 -1.424 RESID 5 (C): CB 37.500 37.500 28.867 8.633 RESID 5 (C): H 8.044 8.044 8.339 -0.295 RESID 6 (W): HA 5.109 5.109 4.995 0.114 RESID 6 (W): CA 56.690 56.690 56.315 0.375 RESID 6 (W): CB 32.160 32.160 32.675 -0.515 RESID 6 (W): H 7.227 7.227 8.432 -1.205 RESID 7 (T): HA 4.330 4.330 4.330 -0.000 RESID 7 (T): CA 61.850 61.850 60.923 0.927 RESID 7 (T): CB 70.440 70.440 70.210 0.230 RESID 7 (T): H 9.252 9.252 8.730 0.522 RESID 8 (K): HA 4.455 4.455 4.271 0.184 RESID 8 (K): CA 55.880 55.880 55.392 0.488 RESID 8 (K): H 8.466 8.466 8.359 0.107 RESID 9 (S): HA 4.388 4.388 4.575 -0.187 RESID 9 (S): CA 57.590 57.590 57.307 0.283 RESID 9 (S): CB 65.145 65.145 64.304 0.841 RESID 9 (S): H 7.508 7.508 8.250 -0.742 RESID 10 (Y): HA 4.614 4.614 4.926 -0.312 RESID 10 (Y): CA 55.560 55.560 55.972 -0.412 RESID 10 (Y): CB 40.520 40.520 39.457 1.063 RESID 10 (Y): H 8.492 8.492 8.415 0.077 RESID 11 (P): HA 4.292 4.292 4.572 -0.280 RESID 11 (P): CA 62.020 62.020 61.255 0.764 RESID 11 (P): CB 32.950 32.950 31.206 1.744 RESID 12 (P): HA 4.327 4.327 4.160 0.167 RESID 12 (P): CA 63.750 63.750 62.389 1.361 RESID 12 (P): CB 32.890 32.890 32.665 0.225 RESID 13 (K): HA 4.975 4.975 4.995 -0.020 RESID 13 (K): CA 53.280 53.280 53.091 0.189 RESID 13 (K): H 8.209 8.209 7.690 0.519 RESID 14 (P): HA 4.117 4.117 4.871 -0.754 RESID 14 (P): CA 62.750 62.750 63.232 -0.482 RESID 15 (C): HA 4.084 4.084 4.250 -0.166 RESID 15 (C): CA 55.390 55.390 60.300 -4.910 RESID 15 (C): CB 41.095 41.095 24.408 16.687 RESID 15 (C): H 7.860 7.860 8.292 -0.432 RESID 16 (F): HA 4.611 4.611 4.776 -0.165 RESID 16 (F): CA 57.680 57.680 56.598 1.082 RESID 16 (F): CB 40.130 40.130 41.783 -1.653 RESID 16 (F): H 8.345 8.345 7.886 0.459 RESID 17 (V): HA 3.988 3.988 4.116 -0.128 RESID 17 (V): CA 62.070 62.070 64.215 -2.145 RESID 17 (V): CB 33.360 33.360 32.141 1.219 RESID 17 (V): H 8.049 8.049 8.379 -0.330 N HA C CA CB H RESID 3 (R): ----- 0.440 ----- -0.990 1.545 -0.273 RESID 4 (G): ----- ----- ----- 0.054 ----- 0.292 RESID 5 (C): ----- -0.110 ----- -1.424 8.633 -0.295 RESID 6 (W): ----- 0.114 ----- 0.375 -0.515 -1.205 RESID 7 (T): ----- -0.000 ----- 0.927 0.230 0.522 RESID 8 (K): ----- 0.184 ----- 0.488 ----- 0.107 RESID 9 (S): ----- -0.187 ----- 0.283 0.841 -0.742 RESID 10 (Y): ----- -0.312 ----- -0.412 1.063 0.077 RESID 11 (P): ----- -0.280 ----- 0.764 1.744 ----- RESID 12 (P): ----- 0.167 ----- 1.361 0.225 ----- RESID 13 (K): ----- -0.020 ----- 0.189 ----- 0.519 RESID 14 (P): ----- -0.754 ----- -0.482 ----- ----- RESID 15 (C): ----- -0.166 ----- -4.910 16.687 -0.432 RESID 16 (F): ----- -0.165 ----- 1.082 -1.653 0.459 RESID 17 (V): ----- -0.128 ----- -2.145 1.219 -0.330 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 17 Average Difference: 0.114 +/- 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: 1.523 ppm Count: 16 Average Difference: 0.292 +/- 1.544 ppm DATA CS_STAT_INFO CB RMS: 5.517 ppm Count: 12 Average Difference: -2.554 +/- 5.107 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 13 Average Difference: 0.100 +/- 0.515 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.257 -0.089 RESID 2 (V): CA 62.490 62.490 62.462 0.028 RESID 2 (V): CB 33.010 33.010 32.388 0.622 RESID 2 (V): H 8.649 8.649 8.274 0.375 RESID 3 (R): HA 4.404 4.404 4.494 -0.090 RESID 3 (R): CA 56.310 56.310 55.387 0.923 RESID 3 (R): CB 31.000 31.000 30.260 0.740 RESID 3 (R): H 8.674 8.674 8.683 -0.009 RESID 4 (G): CA 44.960 44.960 44.819 0.141 RESID 4 (G): H 8.484 8.484 8.138 0.346 RESID 5 (C): HA 4.661 4.661 4.970 -0.309 RESID 5 (C): CA 57.010 57.010 57.280 -0.270 RESID 5 (C): CB 37.500 37.500 27.785 9.715 RESID 5 (C): H 8.044 8.044 8.448 -0.404 RESID 6 (W): HA 5.109 5.109 5.134 -0.025 RESID 6 (W): CA 56.690 56.690 56.332 0.358 RESID 6 (W): CB 32.160 32.160 30.874 1.286 RESID 6 (W): H 7.227 7.227 8.717 -1.490 RESID 7 (T): HA 4.330 4.330 4.223 0.107 RESID 7 (T): CA 61.850 61.850 61.650 0.200 RESID 7 (T): CB 70.440 70.440 69.797 0.643 RESID 7 (T): H 9.252 9.252 8.993 0.259 RESID 8 (K): HA 4.455 4.455 4.355 0.100 RESID 8 (K): CA 55.880 55.880 55.188 0.692 RESID 8 (K): H 8.466 8.466 8.552 -0.086 RESID 9 (S): HA 4.388 4.388 4.614 -0.226 RESID 9 (S): CA 57.590 57.590 57.396 0.194 RESID 9 (S): CB 65.145 65.145 65.328 -0.183 RESID 9 (S): H 7.508 7.508 8.142 -0.634 RESID 10 (Y): HA 4.614 4.614 4.864 -0.250 RESID 10 (Y): CA 55.560 55.560 56.170 -0.610 RESID 10 (Y): CB 40.520 40.520 39.691 0.829 RESID 10 (Y): H 8.492 8.492 8.416 0.076 RESID 11 (P): HA 4.292 4.292 4.705 -0.413 RESID 11 (P): CA 62.020 62.020 61.378 0.642 RESID 11 (P): CB 32.950 32.950 31.323 1.627 RESID 12 (P): HA 4.327 4.327 4.304 0.023 RESID 12 (P): CA 63.750 63.750 62.336 1.414 RESID 12 (P): CB 32.890 32.890 31.918 0.972 RESID 13 (K): HA 4.975 4.975 5.014 -0.039 RESID 13 (K): CA 53.280 53.280 53.076 0.204 RESID 13 (K): H 8.209 8.209 7.876 0.333 RESID 14 (P): HA 4.117 4.117 4.944 -0.827 RESID 14 (P): CA 62.750 62.750 62.871 -0.121 RESID 15 (C): HA 4.084 4.084 4.521 -0.437 RESID 15 (C): CA 55.390 55.390 57.752 -2.362 RESID 15 (C): CB 41.095 41.095 25.488 15.607 RESID 15 (C): H 7.860 7.860 8.064 -0.204 RESID 16 (F): HA 4.611 4.611 4.712 -0.101 RESID 16 (F): CA 57.680 57.680 57.603 0.077 RESID 16 (F): CB 40.130 40.130 40.317 -0.187 RESID 16 (F): H 8.345 8.345 8.697 -0.352 RESID 17 (V): HA 3.988 3.988 3.733 0.255 RESID 17 (V): CA 62.070 62.070 64.280 -2.210 RESID 17 (V): CB 33.360 33.360 31.486 1.874 RESID 17 (V): H 8.049 8.049 8.526 -0.477 N HA C CA CB H RESID 3 (R): ----- -0.090 ----- 0.923 0.740 -0.009 RESID 4 (G): ----- ----- ----- 0.141 ----- 0.346 RESID 5 (C): ----- -0.309 ----- -0.270 9.715 -0.404 RESID 6 (W): ----- -0.025 ----- 0.358 1.286 -1.490 RESID 7 (T): ----- 0.107 ----- 0.200 0.643 0.259 RESID 8 (K): ----- 0.100 ----- 0.692 ----- -0.086 RESID 9 (S): ----- -0.226 ----- 0.194 -0.183 -0.634 RESID 10 (Y): ----- -0.250 ----- -0.610 0.829 0.076 RESID 11 (P): ----- -0.413 ----- 0.642 1.627 ----- RESID 12 (P): ----- 0.023 ----- 1.414 0.972 ----- RESID 13 (K): ----- -0.039 ----- 0.204 ----- 0.333 RESID 14 (P): ----- -0.827 ----- -0.121 ----- ----- RESID 15 (C): ----- -0.437 ----- -2.362 15.607 -0.204 RESID 16 (F): ----- -0.101 ----- 0.077 -0.187 -0.352 RESID 17 (V): ----- 0.255 ----- -2.210 1.874 -0.477 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 17 Average Difference: 0.155 +/- 0.251 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: 0.966 ppm Count: 16 Average Difference: 0.044 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 5.392 ppm Count: 12 Average Difference: -2.795 +/- 4.815 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 13 Average Difference: 0.174 +/- 0.519 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 3.878 0.290 RESID 2 (V): CA 62.490 62.490 64.480 -1.990 RESID 2 (V): CB 33.010 33.010 31.776 1.234 RESID 2 (V): H 8.649 8.649 8.422 0.227 RESID 3 (R): HA 4.404 4.404 3.985 0.419 RESID 3 (R): CA 56.310 56.310 58.326 -2.016 RESID 3 (R): CB 31.000 31.000 28.515 2.485 RESID 3 (R): H 8.674 8.674 8.689 -0.015 RESID 4 (G): CA 44.960 44.960 45.396 -0.436 RESID 4 (G): H 8.484 8.484 7.925 0.559 RESID 5 (C): HA 4.661 4.661 5.187 -0.526 RESID 5 (C): CA 57.010 57.010 58.418 -1.408 RESID 5 (C): CB 37.500 37.500 30.658 6.842 RESID 5 (C): H 8.044 8.044 8.296 -0.252 RESID 6 (W): HA 5.109 5.109 4.813 0.296 RESID 6 (W): CA 56.690 56.690 56.466 0.224 RESID 6 (W): CB 32.160 32.160 32.816 -0.656 RESID 6 (W): H 7.227 7.227 8.814 -1.587 RESID 7 (T): HA 4.330 4.330 4.215 0.115 RESID 7 (T): CA 61.850 61.850 61.200 0.649 RESID 7 (T): CB 70.440 70.440 68.267 2.173 RESID 7 (T): H 9.252 9.252 8.650 0.602 RESID 8 (K): HA 4.455 4.455 3.909 0.546 RESID 8 (K): CA 55.880 55.880 56.409 -0.529 RESID 8 (K): H 8.466 8.466 8.080 0.386 RESID 9 (S): HA 4.388 4.388 4.557 -0.169 RESID 9 (S): CA 57.590 57.590 57.445 0.145 RESID 9 (S): CB 65.145 65.145 64.497 0.648 RESID 9 (S): H 7.508 7.508 7.870 -0.362 RESID 10 (Y): HA 4.614 4.614 4.968 -0.354 RESID 10 (Y): CA 55.560 55.560 55.712 -0.152 RESID 10 (Y): CB 40.520 40.520 39.481 1.039 RESID 10 (Y): H 8.492 8.492 8.349 0.143 RESID 11 (P): HA 4.292 4.292 4.499 -0.207 RESID 11 (P): CA 62.020 62.020 61.117 0.903 RESID 11 (P): CB 32.950 32.950 31.030 1.920 RESID 12 (P): HA 4.327 4.327 4.547 -0.220 RESID 12 (P): CA 63.750 63.750 61.840 1.909 RESID 12 (P): CB 32.890 32.890 32.337 0.553 RESID 13 (K): HA 4.975 4.975 4.890 0.085 RESID 13 (K): CA 53.280 53.280 52.876 0.404 RESID 13 (K): H 8.209 8.209 7.752 0.457 RESID 14 (P): HA 4.117 4.117 4.679 -0.562 RESID 14 (P): CA 62.750 62.750 63.235 -0.485 RESID 15 (C): HA 4.084 4.084 4.306 -0.222 RESID 15 (C): CA 55.390 55.390 59.002 -3.612 RESID 15 (C): CB 41.095 41.095 28.456 12.639 RESID 15 (C): H 7.860 7.860 8.332 -0.472 RESID 16 (F): HA 4.611 4.611 4.677 -0.066 RESID 16 (F): CA 57.680 57.680 56.864 0.816 RESID 16 (F): CB 40.130 40.130 39.960 0.170 RESID 16 (F): H 8.345 8.345 8.247 0.098 RESID 17 (V): HA 3.988 3.988 4.050 -0.062 RESID 17 (V): CA 62.070 62.070 63.456 -1.386 RESID 17 (V): CB 33.360 33.360 30.054 3.306 RESID 17 (V): H 8.049 8.049 8.628 -0.579 N HA C CA CB H RESID 3 (R): ----- 0.419 ----- -2.016 2.485 -0.015 RESID 4 (G): ----- ----- ----- -0.436 ----- 0.559 RESID 5 (C): ----- -0.526 ----- -1.408 6.842 -0.252 RESID 6 (W): ----- 0.296 ----- 0.224 -0.656 -1.587 RESID 7 (T): ----- 0.115 ----- 0.649 2.173 0.602 RESID 8 (K): ----- 0.546 ----- -0.529 ----- 0.386 RESID 9 (S): ----- -0.169 ----- 0.145 0.648 -0.362 RESID 10 (Y): ----- -0.354 ----- -0.152 1.039 0.143 RESID 11 (P): ----- -0.207 ----- 0.903 1.920 ----- RESID 12 (P): ----- -0.220 ----- 1.909 0.553 ----- RESID 13 (K): ----- 0.085 ----- 0.404 ----- 0.457 RESID 14 (P): ----- -0.562 ----- -0.485 ----- ----- RESID 15 (C): ----- -0.222 ----- -3.612 12.639 -0.472 RESID 16 (F): ----- -0.066 ----- 0.816 0.170 0.098 RESID 17 (V): ----- -0.062 ----- -1.386 3.306 -0.579 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 17 Average Difference: 0.043 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 16 Average Difference: 0.435 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 4.433 ppm Count: 12 Average Difference: -2.696 +/- 3.676 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 13 Average Difference: 0.061 +/- 0.601 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.474 -0.306 RESID 2 (V): CA 62.490 62.490 62.541 -0.051 RESID 2 (V): CB 33.010 33.010 33.289 -0.279 RESID 2 (V): H 8.649 8.649 8.529 0.120 RESID 3 (R): HA 4.404 4.404 4.559 -0.155 RESID 3 (R): CA 56.310 56.310 55.410 0.900 RESID 3 (R): CB 31.000 31.000 31.679 -0.679 RESID 3 (R): H 8.674 8.674 8.790 -0.116 RESID 4 (G): CA 44.960 44.960 45.118 -0.158 RESID 4 (G): H 8.484 8.484 8.214 0.270 RESID 5 (C): HA 4.661 4.661 5.093 -0.432 RESID 5 (C): CA 57.010 57.010 56.958 0.052 RESID 5 (C): CB 37.500 37.500 30.607 6.893 RESID 5 (C): H 8.044 8.044 8.004 0.040 RESID 6 (W): HA 5.109 5.109 4.864 0.245 RESID 6 (W): CA 56.690 56.690 56.294 0.396 RESID 6 (W): CB 32.160 32.160 33.004 -0.844 RESID 6 (W): H 7.227 7.227 8.481 -1.254 RESID 7 (T): HA 4.330 4.330 4.207 0.123 RESID 7 (T): CA 61.850 61.850 60.625 1.225 RESID 7 (T): CB 70.440 70.440 69.732 0.708 RESID 7 (T): H 9.252 9.252 8.719 0.533 RESID 8 (K): HA 4.455 4.455 3.813 0.642 RESID 8 (K): CA 55.880 55.880 55.794 0.086 RESID 8 (K): H 8.466 8.466 8.328 0.138 RESID 9 (S): HA 4.388 4.388 4.606 -0.218 RESID 9 (S): CA 57.590 57.590 56.953 0.637 RESID 9 (S): CB 65.145 65.145 65.041 0.104 RESID 9 (S): H 7.508 7.508 7.820 -0.312 RESID 10 (Y): HA 4.614 4.614 4.969 -0.355 RESID 10 (Y): CA 55.560 55.560 56.302 -0.742 RESID 10 (Y): CB 40.520 40.520 39.717 0.803 RESID 10 (Y): H 8.492 8.492 8.408 0.084 RESID 11 (P): HA 4.292 4.292 4.625 -0.333 RESID 11 (P): CA 62.020 62.020 61.544 0.476 RESID 11 (P): CB 32.950 32.950 31.192 1.758 RESID 12 (P): HA 4.327 4.327 4.923 -0.596 RESID 12 (P): CA 63.750 63.750 61.827 1.923 RESID 12 (P): CB 32.890 32.890 33.139 -0.249 RESID 13 (K): HA 4.975 4.975 4.902 0.073 RESID 13 (K): CA 53.280 53.280 52.709 0.571 RESID 13 (K): H 8.209 8.209 8.006 0.203 RESID 14 (P): HA 4.117 4.117 4.632 -0.515 RESID 14 (P): CA 62.750 62.750 62.821 -0.071 RESID 15 (C): HA 4.084 4.084 4.156 -0.072 RESID 15 (C): CA 55.390 55.390 58.808 -3.418 RESID 15 (C): CB 41.095 41.095 28.185 12.910 RESID 15 (C): H 7.860 7.860 8.254 -0.394 RESID 16 (F): HA 4.611 4.611 4.561 0.050 RESID 16 (F): CA 57.680 57.680 58.320 -0.640 RESID 16 (F): CB 40.130 40.130 37.489 2.640 RESID 16 (F): H 8.345 8.345 8.649 -0.304 RESID 17 (V): HA 3.988 3.988 4.476 -0.488 RESID 17 (V): CA 62.070 62.070 61.731 0.339 RESID 17 (V): CB 33.360 33.360 32.936 0.424 RESID 17 (V): H 8.049 8.049 8.224 -0.175 N HA C CA CB H RESID 3 (R): ----- -0.155 ----- 0.900 -0.679 -0.116 RESID 4 (G): ----- ----- ----- -0.158 ----- 0.270 RESID 5 (C): ----- -0.432 ----- 0.052 6.893 0.040 RESID 6 (W): ----- 0.245 ----- 0.396 -0.844 -1.254 RESID 7 (T): ----- 0.123 ----- 1.225 0.708 0.533 RESID 8 (K): ----- 0.642 ----- 0.086 ----- 0.138 RESID 9 (S): ----- -0.218 ----- 0.637 0.104 -0.312 RESID 10 (Y): ----- -0.355 ----- -0.742 0.803 0.084 RESID 11 (P): ----- -0.333 ----- 0.476 1.758 ----- RESID 12 (P): ----- -0.596 ----- 1.923 -0.249 ----- RESID 13 (K): ----- 0.073 ----- 0.571 ----- 0.203 RESID 14 (P): ----- -0.515 ----- -0.071 ----- ----- RESID 15 (C): ----- -0.072 ----- -3.418 12.910 -0.394 RESID 16 (F): ----- 0.050 ----- -0.640 2.640 -0.304 RESID 17 (V): ----- -0.488 ----- 0.339 0.424 -0.175 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 17 Average Difference: 0.160 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 16 Average Difference: -0.095 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 4.348 ppm Count: 12 Average Difference: -2.016 +/- 4.024 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 13 Average Difference: 0.090 +/- 0.438 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 3.790 0.378 RESID 2 (V): CA 62.490 62.490 63.549 -1.059 RESID 2 (V): CB 33.010 33.010 30.914 2.096 RESID 2 (V): H 8.649 8.649 8.259 0.390 RESID 3 (R): HA 4.404 4.404 4.633 -0.229 RESID 3 (R): CA 56.310 56.310 55.386 0.923 RESID 3 (R): CB 31.000 31.000 32.452 -1.452 RESID 3 (R): H 8.674 8.674 8.004 0.670 RESID 4 (G): CA 44.960 44.960 45.129 -0.169 RESID 4 (G): H 8.484 8.484 8.583 -0.099 RESID 5 (C): HA 4.661 4.661 4.736 -0.075 RESID 5 (C): CA 57.010 57.010 57.950 -0.940 RESID 5 (C): CB 37.500 37.500 27.253 10.248 RESID 5 (C): H 8.044 8.044 8.258 -0.214 RESID 6 (W): HA 5.109 5.109 4.999 0.110 RESID 6 (W): CA 56.690 56.690 55.988 0.702 RESID 6 (W): CB 32.160 32.160 31.724 0.436 RESID 6 (W): H 7.227 7.227 8.862 -1.635 RESID 7 (T): HA 4.330 4.330 4.264 0.066 RESID 7 (T): CA 61.850 61.850 60.261 1.589 RESID 7 (T): CB 70.440 70.440 68.614 1.826 RESID 7 (T): H 9.252 9.252 8.208 1.044 RESID 8 (K): HA 4.455 4.455 3.741 0.714 RESID 8 (K): CA 55.880 55.880 54.827 1.053 RESID 8 (K): H 8.466 8.466 7.501 0.965 RESID 9 (S): HA 4.388 4.388 4.570 -0.182 RESID 9 (S): CA 57.590 57.590 57.004 0.586 RESID 9 (S): CB 65.145 65.145 64.587 0.558 RESID 9 (S): H 7.508 7.508 7.916 -0.408 RESID 10 (Y): HA 4.614 4.614 5.046 -0.432 RESID 10 (Y): CA 55.560 55.560 54.969 0.591 RESID 10 (Y): CB 40.520 40.520 38.274 2.246 RESID 10 (Y): H 8.492 8.492 7.726 0.766 RESID 11 (P): HA 4.292 4.292 4.935 -0.643 RESID 11 (P): CA 62.020 62.020 61.151 0.869 RESID 11 (P): CB 32.950 32.950 31.565 1.385 RESID 12 (P): HA 4.327 4.327 4.778 -0.451 RESID 12 (P): CA 63.750 63.750 62.115 1.635 RESID 12 (P): CB 32.890 32.890 32.162 0.728 RESID 13 (K): HA 4.975 4.975 4.990 -0.015 RESID 13 (K): CA 53.280 53.280 52.973 0.307 RESID 13 (K): H 8.209 8.209 8.244 -0.035 RESID 14 (P): HA 4.117 4.117 4.605 -0.488 RESID 14 (P): CA 62.750 62.750 63.001 -0.251 RESID 15 (C): HA 4.084 4.084 4.198 -0.114 RESID 15 (C): CA 55.390 55.390 60.150 -4.760 RESID 15 (C): CB 41.095 41.095 28.550 12.545 RESID 15 (C): H 7.860 7.860 8.360 -0.500 RESID 16 (F): HA 4.611 4.611 4.532 0.079 RESID 16 (F): CA 57.680 57.680 59.342 -1.662 RESID 16 (F): CB 40.130 40.130 39.487 0.643 RESID 16 (F): H 8.345 8.345 8.736 -0.391 RESID 17 (V): HA 3.988 3.988 4.305 -0.317 RESID 17 (V): CA 62.070 62.070 61.507 0.563 RESID 17 (V): CB 33.360 33.360 33.509 -0.149 RESID 17 (V): H 8.049 8.049 7.666 0.383 N HA C CA CB H RESID 3 (R): ----- -0.229 ----- 0.923 -1.452 0.670 RESID 4 (G): ----- ----- ----- -0.169 ----- -0.099 RESID 5 (C): ----- -0.075 ----- -0.940 10.248 -0.214 RESID 6 (W): ----- 0.110 ----- 0.702 0.436 -1.635 RESID 7 (T): ----- 0.066 ----- 1.589 1.826 1.044 RESID 8 (K): ----- 0.714 ----- 1.053 ----- 0.965 RESID 9 (S): ----- -0.182 ----- 0.586 0.558 -0.408 RESID 10 (Y): ----- -0.432 ----- 0.591 2.246 0.766 RESID 11 (P): ----- -0.643 ----- 0.869 1.385 ----- RESID 12 (P): ----- -0.451 ----- 1.635 0.728 ----- RESID 13 (K): ----- -0.015 ----- 0.307 ----- -0.035 RESID 14 (P): ----- -0.488 ----- -0.251 ----- ----- RESID 15 (C): ----- -0.114 ----- -4.760 12.545 -0.500 RESID 16 (F): ----- 0.079 ----- -1.662 0.643 -0.391 RESID 17 (V): ----- -0.317 ----- 0.563 -0.149 0.383 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 17 Average Difference: 0.107 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.521 ppm Count: 16 Average Difference: 0.001 +/- 1.571 ppm DATA CS_STAT_INFO CB RMS: 4.836 ppm Count: 12 Average Difference: -2.592 +/- 4.264 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 13 Average Difference: -0.072 +/- 0.741 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.270 -0.102 RESID 2 (V): CA 62.490 62.490 62.767 -0.277 RESID 2 (V): CB 33.010 33.010 31.816 1.194 RESID 2 (V): H 8.649 8.649 8.270 0.379 RESID 3 (R): HA 4.404 4.404 5.000 -0.596 RESID 3 (R): CA 56.310 56.310 56.295 0.015 RESID 3 (R): CB 31.000 31.000 32.950 -1.950 RESID 3 (R): H 8.674 8.674 8.123 0.551 RESID 4 (G): CA 44.960 44.960 45.485 -0.525 RESID 4 (G): H 8.484 8.484 8.272 0.212 RESID 5 (C): HA 4.661 4.661 5.166 -0.505 RESID 5 (C): CA 57.010 57.010 58.571 -1.560 RESID 5 (C): CB 37.500 37.500 30.270 7.230 RESID 5 (C): H 8.044 8.044 8.362 -0.318 RESID 6 (W): HA 5.109 5.109 4.888 0.221 RESID 6 (W): CA 56.690 56.690 56.505 0.185 RESID 6 (W): CB 32.160 32.160 32.196 -0.036 RESID 6 (W): H 7.227 7.227 8.842 -1.615 RESID 7 (T): HA 4.330 4.330 4.266 0.064 RESID 7 (T): CA 61.850 61.850 61.799 0.051 RESID 7 (T): CB 70.440 70.440 69.694 0.747 RESID 7 (T): H 9.252 9.252 8.751 0.501 RESID 8 (K): HA 4.455 4.455 4.183 0.272 RESID 8 (K): CA 55.880 55.880 55.620 0.260 RESID 8 (K): H 8.466 8.466 8.451 0.015 RESID 9 (S): HA 4.388 4.388 4.591 -0.203 RESID 9 (S): CA 57.590 57.590 57.090 0.499 RESID 9 (S): CB 65.145 65.145 64.665 0.479 RESID 9 (S): H 7.508 7.508 8.114 -0.606 RESID 10 (Y): HA 4.614 4.614 4.973 -0.359 RESID 10 (Y): CA 55.560 55.560 56.035 -0.475 RESID 10 (Y): CB 40.520 40.520 39.569 0.951 RESID 10 (Y): H 8.492 8.492 8.380 0.112 RESID 11 (P): HA 4.292 4.292 4.667 -0.375 RESID 11 (P): CA 62.020 62.020 61.366 0.654 RESID 11 (P): CB 32.950 32.950 31.189 1.761 RESID 12 (P): HA 4.327 4.327 4.524 -0.197 RESID 12 (P): CA 63.750 63.750 61.739 2.011 RESID 12 (P): CB 32.890 32.890 32.849 0.041 RESID 13 (K): HA 4.975 4.975 4.996 -0.021 RESID 13 (K): CA 53.280 53.280 52.948 0.332 RESID 13 (K): H 8.209 8.209 7.726 0.483 RESID 14 (P): HA 4.117 4.117 4.860 -0.743 RESID 14 (P): CA 62.750 62.750 63.767 -1.017 RESID 15 (C): HA 4.084 4.084 4.402 -0.318 RESID 15 (C): CA 55.390 55.390 59.678 -4.288 RESID 15 (C): CB 41.095 41.095 26.594 14.501 RESID 15 (C): H 7.860 7.860 8.440 -0.580 RESID 16 (F): HA 4.611 4.611 4.567 0.044 RESID 16 (F): CA 57.680 57.680 58.322 -0.642 RESID 16 (F): CB 40.130 40.130 39.126 1.004 RESID 16 (F): H 8.345 8.345 7.900 0.445 RESID 17 (V): HA 3.988 3.988 3.682 0.306 RESID 17 (V): CA 62.070 62.070 62.062 0.008 RESID 17 (V): CB 33.360 33.360 32.659 0.701 RESID 17 (V): H 8.049 8.049 8.619 -0.570 N HA C CA CB H RESID 3 (R): ----- -0.596 ----- 0.015 -1.950 0.551 RESID 4 (G): ----- ----- ----- -0.525 ----- 0.212 RESID 5 (C): ----- -0.505 ----- -1.560 7.230 -0.318 RESID 6 (W): ----- 0.221 ----- 0.185 -0.036 -1.615 RESID 7 (T): ----- 0.064 ----- 0.051 0.747 0.501 RESID 8 (K): ----- 0.272 ----- 0.260 ----- 0.015 RESID 9 (S): ----- -0.203 ----- 0.499 0.479 -0.606 RESID 10 (Y): ----- -0.359 ----- -0.475 0.951 0.112 RESID 11 (P): ----- -0.375 ----- 0.654 1.761 ----- RESID 12 (P): ----- -0.197 ----- 2.011 0.041 ----- RESID 13 (K): ----- -0.021 ----- 0.332 ----- 0.483 RESID 14 (P): ----- -0.743 ----- -1.017 ----- ----- RESID 15 (C): ----- -0.318 ----- -4.288 14.501 -0.580 RESID 16 (F): ----- 0.044 ----- -0.642 1.004 0.445 RESID 17 (V): ----- 0.306 ----- 0.008 0.701 -0.570 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 17 Average Difference: 0.195 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.318 ppm Count: 16 Average Difference: 0.298 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 4.779 ppm Count: 12 Average Difference: -2.219 +/- 4.421 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 13 Average Difference: 0.076 +/- 0.636 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.205 -0.037 RESID 2 (V): CA 62.490 62.490 63.192 -0.702 RESID 2 (V): CB 33.010 33.010 31.293 1.718 RESID 2 (V): H 8.649 8.649 8.287 0.362 RESID 3 (R): HA 4.404 4.404 4.559 -0.155 RESID 3 (R): CA 56.310 56.310 54.634 1.676 RESID 3 (R): CB 31.000 31.000 33.185 -2.185 RESID 3 (R): H 8.674 8.674 8.042 0.632 RESID 4 (G): CA 44.960 44.960 45.297 -0.337 RESID 4 (G): H 8.484 8.484 8.653 -0.169 RESID 5 (C): HA 4.661 4.661 5.097 -0.436 RESID 5 (C): CA 57.010 57.010 56.542 0.468 RESID 5 (C): CB 37.500 37.500 30.712 6.788 RESID 5 (C): H 8.044 8.044 8.554 -0.510 RESID 6 (W): HA 5.109 5.109 4.952 0.157 RESID 6 (W): CA 56.690 56.690 56.348 0.342 RESID 6 (W): CB 32.160 32.160 32.633 -0.473 RESID 6 (W): H 7.227 7.227 8.442 -1.215 RESID 7 (T): HA 4.330 4.330 4.215 0.115 RESID 7 (T): CA 61.850 61.850 60.634 1.216 RESID 7 (T): CB 70.440 70.440 68.644 1.796 RESID 7 (T): H 9.252 9.252 8.858 0.394 RESID 8 (K): HA 4.455 4.455 3.761 0.694 RESID 8 (K): CA 55.880 55.880 55.711 0.169 RESID 8 (K): H 8.466 8.466 7.948 0.518 RESID 9 (S): HA 4.388 4.388 4.614 -0.226 RESID 9 (S): CA 57.590 57.590 57.180 0.410 RESID 9 (S): CB 65.145 65.145 65.232 -0.087 RESID 9 (S): H 7.508 7.508 7.812 -0.304 RESID 10 (Y): HA 4.614 4.614 4.866 -0.252 RESID 10 (Y): CA 55.560 55.560 56.179 -0.619 RESID 10 (Y): CB 40.520 40.520 39.760 0.760 RESID 10 (Y): H 8.492 8.492 8.349 0.143 RESID 11 (P): HA 4.292 4.292 4.597 -0.305 RESID 11 (P): CA 62.020 62.020 61.479 0.541 RESID 11 (P): CB 32.950 32.950 30.927 2.023 RESID 12 (P): HA 4.327 4.327 4.573 -0.246 RESID 12 (P): CA 63.750 63.750 62.136 1.613 RESID 12 (P): CB 32.890 32.890 32.926 -0.036 RESID 13 (K): HA 4.975 4.975 4.946 0.029 RESID 13 (K): CA 53.280 53.280 53.153 0.127 RESID 13 (K): H 8.209 8.209 8.287 -0.078 RESID 14 (P): HA 4.117 4.117 4.676 -0.559 RESID 14 (P): CA 62.750 62.750 63.365 -0.615 RESID 15 (C): HA 4.084 4.084 4.260 -0.176 RESID 15 (C): CA 55.390 55.390 57.682 -2.292 RESID 15 (C): CB 41.095 41.095 28.295 12.800 RESID 15 (C): H 7.860 7.860 8.030 -0.170 RESID 16 (F): HA 4.611 4.611 4.603 0.008 RESID 16 (F): CA 57.680 57.680 57.496 0.184 RESID 16 (F): CB 40.130 40.130 39.294 0.836 RESID 16 (F): H 8.345 8.345 8.377 -0.032 RESID 17 (V): HA 3.988 3.988 3.872 0.116 RESID 17 (V): CA 62.070 62.070 63.330 -1.260 RESID 17 (V): CB 33.360 33.360 30.798 2.562 RESID 17 (V): H 8.049 8.049 7.535 0.514 N HA C CA CB H RESID 3 (R): ----- -0.155 ----- 1.676 -2.185 0.632 RESID 4 (G): ----- ----- ----- -0.337 ----- -0.169 RESID 5 (C): ----- -0.436 ----- 0.468 6.788 -0.510 RESID 6 (W): ----- 0.157 ----- 0.342 -0.473 -1.215 RESID 7 (T): ----- 0.115 ----- 1.216 1.796 0.394 RESID 8 (K): ----- 0.694 ----- 0.169 ----- 0.518 RESID 9 (S): ----- -0.226 ----- 0.410 -0.087 -0.304 RESID 10 (Y): ----- -0.252 ----- -0.619 0.760 0.143 RESID 11 (P): ----- -0.305 ----- 0.541 2.023 ----- RESID 12 (P): ----- -0.246 ----- 1.613 -0.036 ----- RESID 13 (K): ----- 0.029 ----- 0.127 ----- -0.078 RESID 14 (P): ----- -0.559 ----- -0.615 ----- ----- RESID 15 (C): ----- -0.176 ----- -2.292 12.800 -0.170 RESID 16 (F): ----- 0.008 ----- 0.184 0.836 -0.032 RESID 17 (V): ----- 0.116 ----- -1.260 2.562 0.514 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 17 Average Difference: 0.082 +/- 0.280 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: 0.999 ppm Count: 16 Average Difference: -0.058 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 4.407 ppm Count: 12 Average Difference: -2.209 +/- 3.983 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 13 Average Difference: -0.006 +/- 0.511 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.585 -0.417 RESID 2 (V): CA 62.490 62.490 62.020 0.470 RESID 2 (V): CB 33.010 33.010 33.077 -0.067 RESID 2 (V): H 8.649 8.649 8.397 0.252 RESID 3 (R): HA 4.404 4.404 4.467 -0.063 RESID 3 (R): CA 56.310 56.310 56.124 0.186 RESID 3 (R): CB 31.000 31.000 31.936 -0.937 RESID 3 (R): H 8.674 8.674 8.609 0.065 RESID 4 (G): CA 44.960 44.960 45.181 -0.221 RESID 4 (G): H 8.484 8.484 8.613 -0.129 RESID 5 (C): HA 4.661 4.661 5.127 -0.466 RESID 5 (C): CA 57.010 57.010 57.103 -0.093 RESID 5 (C): CB 37.500 37.500 30.493 7.007 RESID 5 (C): H 8.044 8.044 8.764 -0.720 RESID 6 (W): HA 5.109 5.109 4.751 0.358 RESID 6 (W): CA 56.690 56.690 56.417 0.273 RESID 6 (W): CB 32.160 32.160 33.036 -0.876 RESID 6 (W): H 7.227 7.227 8.476 -1.249 RESID 7 (T): HA 4.330 4.330 4.259 0.071 RESID 7 (T): CA 61.850 61.850 60.842 1.008 RESID 7 (T): CB 70.440 70.440 69.588 0.852 RESID 7 (T): H 9.252 9.252 8.553 0.699 RESID 8 (K): HA 4.455 4.455 4.023 0.432 RESID 8 (K): CA 55.880 55.880 55.423 0.457 RESID 8 (K): H 8.466 8.466 8.482 -0.016 RESID 9 (S): HA 4.388 4.388 4.635 -0.247 RESID 9 (S): CA 57.590 57.590 56.942 0.648 RESID 9 (S): CB 65.145 65.145 64.988 0.157 RESID 9 (S): H 7.508 7.508 7.743 -0.235 RESID 10 (Y): HA 4.614 4.614 4.904 -0.290 RESID 10 (Y): CA 55.560 55.560 55.673 -0.113 RESID 10 (Y): CB 40.520 40.520 39.443 1.077 RESID 10 (Y): H 8.492 8.492 8.308 0.184 RESID 11 (P): HA 4.292 4.292 4.655 -0.363 RESID 11 (P): CA 62.020 62.020 61.363 0.657 RESID 11 (P): CB 32.950 32.950 31.251 1.699 RESID 12 (P): HA 4.327 4.327 4.540 -0.213 RESID 12 (P): CA 63.750 63.750 62.372 1.378 RESID 12 (P): CB 32.890 32.890 32.207 0.683 RESID 13 (K): HA 4.975 4.975 4.881 0.094 RESID 13 (K): CA 53.280 53.280 52.871 0.409 RESID 13 (K): H 8.209 8.209 7.757 0.452 RESID 14 (P): HA 4.117 4.117 4.692 -0.575 RESID 14 (P): CA 62.750 62.750 63.103 -0.353 RESID 15 (C): HA 4.084 4.084 4.348 -0.264 RESID 15 (C): CA 55.390 55.390 57.501 -2.111 RESID 15 (C): CB 41.095 41.095 27.747 13.348 RESID 15 (C): H 7.860 7.860 8.176 -0.316 RESID 16 (F): HA 4.611 4.611 4.753 -0.142 RESID 16 (F): CA 57.680 57.680 57.216 0.464 RESID 16 (F): CB 40.130 40.130 39.591 0.539 RESID 16 (F): H 8.345 8.345 8.364 -0.019 RESID 17 (V): HA 3.988 3.988 4.095 -0.107 RESID 17 (V): CA 62.070 62.070 63.385 -1.315 RESID 17 (V): CB 33.360 33.360 30.861 2.499 RESID 17 (V): H 8.049 8.049 8.643 -0.594 N HA C CA CB H RESID 3 (R): ----- -0.063 ----- 0.186 -0.937 0.065 RESID 4 (G): ----- ----- ----- -0.221 ----- -0.129 RESID 5 (C): ----- -0.466 ----- -0.093 7.007 -0.720 RESID 6 (W): ----- 0.358 ----- 0.273 -0.876 -1.249 RESID 7 (T): ----- 0.071 ----- 1.008 0.852 0.699 RESID 8 (K): ----- 0.432 ----- 0.457 ----- -0.016 RESID 9 (S): ----- -0.247 ----- 0.648 0.157 -0.235 RESID 10 (Y): ----- -0.290 ----- -0.113 1.077 0.184 RESID 11 (P): ----- -0.363 ----- 0.657 1.699 ----- RESID 12 (P): ----- -0.213 ----- 1.378 0.683 ----- RESID 13 (K): ----- 0.094 ----- 0.409 ----- 0.452 RESID 14 (P): ----- -0.575 ----- -0.353 ----- ----- RESID 15 (C): ----- -0.264 ----- -2.111 13.348 -0.316 RESID 16 (F): ----- -0.142 ----- 0.464 0.539 -0.019 RESID 17 (V): ----- -0.107 ----- -1.315 2.499 -0.594 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 17 Average Difference: 0.180 +/- 0.286 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: 0.832 ppm Count: 16 Average Difference: -0.109 +/- 0.852 ppm DATA CS_STAT_INFO CB RMS: 4.479 ppm Count: 12 Average Difference: -2.165 +/- 4.095 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 13 Average Difference: 0.125 +/- 0.516 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.168 4.168 4.443 -0.275 RESID 2 (V): CA 62.490 62.490 62.920 -0.430 RESID 2 (V): CB 33.010 33.010 32.403 0.607 RESID 2 (V): H 8.649 8.649 8.286 0.363 RESID 3 (R): HA 4.404 4.404 4.540 -0.136 RESID 3 (R): CA 56.310 56.310 56.041 0.269 RESID 3 (R): CB 31.000 31.000 31.462 -0.463 RESID 3 (R): H 8.674 8.674 8.736 -0.062 RESID 4 (G): CA 44.960 44.960 45.274 -0.314 RESID 4 (G): H 8.484 8.484 8.398 0.086 RESID 5 (C): HA 4.661 4.661 5.067 -0.406 RESID 5 (C): CA 57.010 57.010 57.794 -0.784 RESID 5 (C): CB 37.500 37.500 29.910 7.590 RESID 5 (C): H 8.044 8.044 8.144 -0.100 RESID 6 (W): HA 5.109 5.109 4.784 0.325 RESID 6 (W): CA 56.690 56.690 56.352 0.338 RESID 6 (W): CB 32.160 32.160 32.125 0.035 RESID 6 (W): H 7.227 7.227 8.572 -1.345 RESID 7 (T): HA 4.330 4.330 4.317 0.013 RESID 7 (T): CA 61.850 61.850 61.455 0.395 RESID 7 (T): CB 70.440 70.440 70.231 0.209 RESID 7 (T): H 9.252 9.252 8.777 0.475 RESID 8 (K): HA 4.455 4.455 4.211 0.244 RESID 8 (K): CA 55.880 55.880 55.740 0.140 RESID 8 (K): H 8.466 8.466 8.441 0.025 RESID 9 (S): HA 4.388 4.388 4.595 -0.207 RESID 9 (S): CA 57.590 57.590 57.346 0.243 RESID 9 (S): CB 65.145 65.145 65.506 -0.361 RESID 9 (S): H 7.508 7.508 8.083 -0.575 RESID 10 (Y): HA 4.614 4.614 4.844 -0.230 RESID 10 (Y): CA 55.560 55.560 56.121 -0.561 RESID 10 (Y): CB 40.520 40.520 39.668 0.852 RESID 10 (Y): H 8.492 8.492 8.399 0.093 RESID 11 (P): HA 4.292 4.292 4.583 -0.291 RESID 11 (P): CA 62.020 62.020 61.227 0.793 RESID 11 (P): CB 32.950 32.950 30.965 1.985 RESID 12 (P): HA 4.327 4.327 4.175 0.152 RESID 12 (P): CA 63.750 63.750 62.558 1.192 RESID 12 (P): CB 32.890 32.890 32.007 0.883 RESID 13 (K): HA 4.975 4.975 4.858 0.117 RESID 13 (K): CA 53.280 53.280 52.892 0.388 RESID 13 (K): H 8.209 8.209 7.647 0.562 RESID 14 (P): HA 4.117 4.117 4.738 -0.621 RESID 14 (P): CA 62.750 62.750 62.935 -0.185 RESID 15 (C): HA 4.084 4.084 4.356 -0.272 RESID 15 (C): CA 55.390 55.390 59.760 -4.370 RESID 15 (C): CB 41.095 41.095 27.016 14.079 RESID 15 (C): H 7.860 7.860 8.495 -0.635 RESID 16 (F): HA 4.611 4.611 4.620 -0.009 RESID 16 (F): CA 57.680 57.680 57.558 0.122 RESID 16 (F): CB 40.130 40.130 38.036 2.094 RESID 16 (F): H 8.345 8.345 8.702 -0.357 RESID 17 (V): HA 3.988 3.988 4.426 -0.438 RESID 17 (V): CA 62.070 62.070 61.556 0.514 RESID 17 (V): CB 33.360 33.360 32.824 0.536 RESID 17 (V): H 8.049 8.049 8.414 -0.365 N HA C CA CB H RESID 3 (R): ----- -0.136 ----- 0.269 -0.463 -0.062 RESID 4 (G): ----- ----- ----- -0.314 ----- 0.086 RESID 5 (C): ----- -0.406 ----- -0.784 7.590 -0.100 RESID 6 (W): ----- 0.325 ----- 0.338 0.035 -1.345 RESID 7 (T): ----- 0.013 ----- 0.395 0.209 0.475 RESID 8 (K): ----- 0.244 ----- 0.140 ----- 0.025 RESID 9 (S): ----- -0.207 ----- 0.243 -0.361 -0.575 RESID 10 (Y): ----- -0.230 ----- -0.561 0.852 0.093 RESID 11 (P): ----- -0.291 ----- 0.793 1.985 ----- RESID 12 (P): ----- 0.152 ----- 1.192 0.883 ----- RESID 13 (K): ----- 0.117 ----- 0.388 ----- 0.562 RESID 14 (P): ----- -0.621 ----- -0.185 ----- ----- RESID 15 (C): ----- -0.272 ----- -4.370 14.079 -0.635 RESID 16 (F): ----- -0.009 ----- 0.122 2.094 -0.357 RESID 17 (V): ----- -0.438 ----- 0.514 0.536 -0.365 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 17 Average Difference: 0.123 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 16 Average Difference: 0.141 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 4.714 ppm Count: 12 Average Difference: -2.337 +/- 4.276 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 13 Average Difference: 0.141 +/- 0.520 ppm