For BMRB entry 19527: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.233 0.154 RESID 2 (A): H 8.356 8.356 8.149 0.207 RESID 3 (F): HA 4.656 4.656 4.837 -0.181 RESID 3 (F): H 8.035 8.035 7.503 0.532 RESID 4 (C): HA 4.392 4.392 4.729 -0.337 RESID 4 (C): H 8.112 8.112 8.112 0.000 RESID 5 (N): HA 4.802 4.802 4.830 -0.028 RESID 5 (N): H 8.677 8.677 8.744 -0.067 RESID 6 (L): HA 3.994 3.994 4.317 -0.323 RESID 6 (L): H 8.761 8.761 8.294 0.467 RESID 7 (R): HA 4.079 4.079 4.271 -0.192 RESID 7 (R): H 8.305 8.305 8.654 -0.349 RESID 8 (R): HA 4.011 4.011 3.993 0.018 RESID 8 (R): H 7.980 7.980 8.212 -0.232 RESID 9 (C): HA 4.611 4.611 4.248 0.363 RESID 9 (C): H 8.674 8.674 8.531 0.143 RESID 10 (E): HA 3.805 3.805 4.545 -0.740 RESID 10 (E): H 9.051 9.051 8.201 0.850 RESID 11 (L): HA 4.157 4.157 4.111 0.046 RESID 11 (L): H 8.200 8.200 8.336 -0.136 RESID 12 (S): HA 4.290 4.290 4.186 0.104 RESID 12 (S): H 8.477 8.477 8.641 -0.164 RESID 13 (C): HA 4.455 4.455 4.276 0.179 RESID 13 (C): H 8.429 8.429 8.030 0.399 RESID 14 (A): HA 4.609 4.609 4.325 0.284 RESID 14 (A): H 8.427 8.427 8.167 0.260 RESID 15 (S): HA 4.394 4.394 4.301 0.093 RESID 15 (S): H 7.654 7.654 7.992 -0.338 RESID 16 (L): HA 4.565 4.565 4.036 0.529 RESID 16 (L): H 7.446 7.446 7.902 -0.456 RESID 17 (G): H 8.063 8.063 7.484 0.579 RESID 18 (L): HA 4.618 4.618 4.213 0.405 RESID 18 (L): H 7.527 7.527 8.037 -0.510 RESID 19 (L): HA 4.256 4.256 4.702 -0.446 RESID 19 (L): H 8.613 8.613 7.564 1.049 RESID 20 (G): H 8.073 8.073 7.835 0.238 RESID 21 (K): HA 4.388 4.388 5.158 -0.770 RESID 21 (K): H 8.832 8.832 8.094 0.738 RESID 22 (C): HA 5.281 5.281 4.906 0.375 RESID 22 (C): H 8.214 8.214 8.896 -0.682 RESID 23 (I): HA 4.251 4.251 5.187 -0.936 RESID 23 (I): H 9.034 9.034 8.684 0.350 RESID 24 (G): H 9.006 9.006 8.990 0.016 RESID 25 (E): HA 4.155 4.155 4.015 0.140 RESID 25 (E): H 8.818 8.818 9.232 -0.414 RESID 26 (E): HA 4.531 4.531 4.425 0.106 RESID 26 (E): H 7.706 7.706 8.321 -0.615 RESID 27 (C): HA 5.037 5.037 4.452 0.585 RESID 27 (C): H 8.690 8.690 7.717 0.973 RESID 28 (K): HA 4.663 4.663 4.819 -0.155 RESID 28 (K): H 9.480 9.480 8.849 0.631 RESID 29 (C): HA 5.679 5.679 4.913 0.766 RESID 29 (C): H 8.582 8.582 9.046 -0.464 RESID 30 (V): HA 4.939 4.939 5.052 -0.113 RESID 30 (V): H 9.503 9.503 8.707 0.796 RESID 32 (Y): HA 4.243 4.243 4.366 -0.123 N HA C CA CB H RESID 3 (F): ----- -0.181 ----- ----- ----- 0.532 RESID 4 (C): ----- -0.337 ----- ----- ----- 0.000 RESID 5 (N): ----- -0.028 ----- ----- ----- -0.067 RESID 6 (L): ----- -0.323 ----- ----- ----- 0.467 RESID 7 (R): ----- -0.192 ----- ----- ----- -0.349 RESID 8 (R): ----- 0.018 ----- ----- ----- -0.232 RESID 9 (C): ----- 0.363 ----- ----- ----- 0.143 RESID 10 (E): ----- -0.740 ----- ----- ----- 0.850 RESID 11 (L): ----- 0.046 ----- ----- ----- -0.136 RESID 12 (S): ----- 0.104 ----- ----- ----- -0.164 RESID 13 (C): ----- 0.179 ----- ----- ----- 0.399 RESID 14 (A): ----- 0.284 ----- ----- ----- 0.260 RESID 15 (S): ----- 0.093 ----- ----- ----- -0.338 RESID 16 (L): ----- 0.529 ----- ----- ----- -0.456 RESID 17 (G): ----- ----- ----- ----- ----- 0.579 RESID 18 (L): ----- 0.405 ----- ----- ----- -0.510 RESID 19 (L): ----- -0.446 ----- ----- ----- 1.049 RESID 20 (G): ----- ----- ----- ----- ----- 0.238 RESID 21 (K): ----- -0.770 ----- ----- ----- 0.738 RESID 22 (C): ----- 0.375 ----- ----- ----- -0.682 RESID 23 (I): ----- -0.936 ----- ----- ----- 0.350 RESID 24 (G): ----- ----- ----- ----- ----- 0.016 RESID 25 (E): ----- 0.140 ----- ----- ----- -0.414 RESID 26 (E): ----- 0.106 ----- ----- ----- -0.615 RESID 27 (C): ----- 0.585 ----- ----- ----- 0.973 RESID 28 (K): ----- -0.155 ----- ----- ----- 0.631 RESID 29 (C): ----- 0.766 ----- ----- ----- -0.464 RESID 30 (V): ----- -0.113 ----- ----- ----- 0.796 RESID 32 (Y): ----- -0.123 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 33 Average Difference: 0.032 +/- 0.472 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 29 Average Difference: -0.131 +/- 0.507 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.110 0.277 RESID 2 (A): H 8.356 8.356 8.073 0.283 RESID 3 (F): HA 4.656 4.656 4.512 0.144 RESID 3 (F): H 8.035 8.035 8.287 -0.252 RESID 4 (C): HA 4.392 4.392 4.673 -0.281 RESID 4 (C): H 8.112 8.112 6.838 1.274 RESID 5 (N): HA 4.802 4.802 4.812 -0.010 RESID 5 (N): H 8.677 8.677 8.951 -0.274 RESID 6 (L): HA 3.994 3.994 4.435 -0.441 RESID 6 (L): H 8.761 8.761 7.894 0.867 RESID 7 (R): HA 4.079 4.079 4.031 0.048 RESID 7 (R): H 8.305 8.305 8.667 -0.362 RESID 8 (R): HA 4.011 4.011 3.928 0.083 RESID 8 (R): H 7.980 7.980 8.175 -0.195 RESID 9 (C): HA 4.611 4.611 4.171 0.440 RESID 9 (C): H 8.674 8.674 8.237 0.437 RESID 10 (E): HA 3.805 3.805 4.343 -0.538 RESID 10 (E): H 9.051 9.051 8.007 1.044 RESID 11 (L): HA 4.157 4.157 4.025 0.132 RESID 11 (L): H 8.200 8.200 8.350 -0.150 RESID 12 (S): HA 4.290 4.290 4.192 0.098 RESID 12 (S): H 8.477 8.477 8.510 -0.033 RESID 13 (C): HA 4.455 4.455 4.362 0.093 RESID 13 (C): H 8.429 8.429 7.740 0.689 RESID 14 (A): HA 4.609 4.609 4.508 0.101 RESID 14 (A): H 8.427 8.427 8.021 0.406 RESID 15 (S): HA 4.394 4.394 4.308 0.086 RESID 15 (S): H 7.654 7.654 8.644 -0.990 RESID 16 (L): HA 4.565 4.565 4.094 0.471 RESID 16 (L): H 7.446 7.446 7.757 -0.311 RESID 17 (G): H 8.063 8.063 7.651 0.412 RESID 18 (L): HA 4.618 4.618 4.238 0.380 RESID 18 (L): H 7.527 7.527 8.026 -0.499 RESID 19 (L): HA 4.256 4.256 4.816 -0.560 RESID 19 (L): H 8.613 8.613 7.501 1.112 RESID 20 (G): H 8.073 8.073 8.490 -0.417 RESID 21 (K): HA 4.388 4.388 5.027 -0.639 RESID 21 (K): H 8.832 8.832 8.162 0.670 RESID 22 (C): HA 5.281 5.281 4.977 0.304 RESID 22 (C): H 8.214 8.214 9.017 -0.803 RESID 23 (I): HA 4.251 4.251 5.249 -0.998 RESID 23 (I): H 9.034 9.034 8.587 0.447 RESID 24 (G): H 9.006 9.006 8.558 0.448 RESID 25 (E): HA 4.155 4.155 3.856 0.299 RESID 25 (E): H 8.818 8.818 8.955 -0.137 RESID 26 (E): HA 4.531 4.531 4.574 -0.043 RESID 26 (E): H 7.706 7.706 8.107 -0.401 RESID 27 (C): HA 5.037 5.037 4.755 0.282 RESID 27 (C): H 8.690 8.690 8.018 0.672 RESID 28 (K): HA 4.663 4.663 4.963 -0.300 RESID 28 (K): H 9.480 9.480 9.071 0.409 RESID 29 (C): HA 5.679 5.679 4.705 0.974 RESID 29 (C): H 8.582 8.582 8.937 -0.355 RESID 30 (V): HA 4.939 4.939 4.542 0.397 RESID 30 (V): H 9.503 9.503 8.727 0.776 RESID 32 (Y): HA 4.243 4.243 4.547 -0.304 N HA C CA CB H RESID 3 (F): ----- 0.144 ----- ----- ----- -0.252 RESID 4 (C): ----- -0.281 ----- ----- ----- 1.274 RESID 5 (N): ----- -0.010 ----- ----- ----- -0.274 RESID 6 (L): ----- -0.441 ----- ----- ----- 0.867 RESID 7 (R): ----- 0.048 ----- ----- ----- -0.362 RESID 8 (R): ----- 0.083 ----- ----- ----- -0.195 RESID 9 (C): ----- 0.440 ----- ----- ----- 0.437 RESID 10 (E): ----- -0.538 ----- ----- ----- 1.044 RESID 11 (L): ----- 0.132 ----- ----- ----- -0.150 RESID 12 (S): ----- 0.098 ----- ----- ----- -0.033 RESID 13 (C): ----- 0.093 ----- ----- ----- 0.689 RESID 14 (A): ----- 0.101 ----- ----- ----- 0.406 RESID 15 (S): ----- 0.086 ----- ----- ----- -0.990 RESID 16 (L): ----- 0.471 ----- ----- ----- -0.311 RESID 17 (G): ----- ----- ----- ----- ----- 0.412 RESID 18 (L): ----- 0.380 ----- ----- ----- -0.499 RESID 19 (L): ----- -0.560 ----- ----- ----- 1.112 RESID 20 (G): ----- ----- ----- ----- ----- -0.417 RESID 21 (K): ----- -0.639 ----- ----- ----- 0.670 RESID 22 (C): ----- 0.304 ----- ----- ----- -0.803 RESID 23 (I): ----- -0.998 ----- ----- ----- 0.447 RESID 24 (G): ----- ----- ----- ----- ----- 0.448 RESID 25 (E): ----- 0.299 ----- ----- ----- -0.137 RESID 26 (E): ----- -0.043 ----- ----- ----- -0.401 RESID 27 (C): ----- 0.282 ----- ----- ----- 0.672 RESID 28 (K): ----- -0.300 ----- ----- ----- 0.409 RESID 29 (C): ----- 0.974 ----- ----- ----- -0.355 RESID 30 (V): ----- 0.397 ----- ----- ----- 0.776 RESID 32 (Y): ----- -0.304 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 33 Average Difference: 0.027 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 29 Average Difference: -0.164 +/- 0.593 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.349 0.038 RESID 2 (A): H 8.356 8.356 8.955 -0.599 RESID 3 (F): HA 4.656 4.656 4.669 -0.013 RESID 3 (F): H 8.035 8.035 8.429 -0.394 RESID 4 (C): HA 4.392 4.392 4.063 0.329 RESID 4 (C): H 8.112 8.112 7.377 0.735 RESID 5 (N): HA 4.802 4.802 4.573 0.229 RESID 5 (N): H 8.677 8.677 8.600 0.077 RESID 6 (L): HA 3.994 3.994 4.462 -0.468 RESID 6 (L): H 8.761 8.761 8.364 0.397 RESID 7 (R): HA 4.079 4.079 4.162 -0.083 RESID 7 (R): H 8.305 8.305 8.641 -0.336 RESID 8 (R): HA 4.011 4.011 4.108 -0.097 RESID 8 (R): H 7.980 7.980 8.120 -0.140 RESID 9 (C): HA 4.611 4.611 4.181 0.430 RESID 9 (C): H 8.674 8.674 8.595 0.079 RESID 10 (E): HA 3.805 3.805 4.490 -0.685 RESID 10 (E): H 9.051 9.051 8.250 0.801 RESID 11 (L): HA 4.157 4.157 4.074 0.083 RESID 11 (L): H 8.200 8.200 8.450 -0.250 RESID 12 (S): HA 4.290 4.290 4.291 -0.001 RESID 12 (S): H 8.477 8.477 8.556 -0.079 RESID 13 (C): HA 4.455 4.455 4.133 0.322 RESID 13 (C): H 8.429 8.429 7.938 0.491 RESID 14 (A): HA 4.609 4.609 4.199 0.409 RESID 14 (A): H 8.427 8.427 8.205 0.222 RESID 15 (S): HA 4.394 4.394 4.499 -0.105 RESID 15 (S): H 7.654 7.654 8.238 -0.584 RESID 16 (L): HA 4.565 4.565 4.174 0.391 RESID 16 (L): H 7.446 7.446 7.695 -0.249 RESID 17 (G): H 8.063 8.063 7.537 0.526 RESID 18 (L): HA 4.618 4.618 4.152 0.466 RESID 18 (L): H 7.527 7.527 7.969 -0.442 RESID 19 (L): HA 4.256 4.256 4.891 -0.635 RESID 19 (L): H 8.613 8.613 7.659 0.954 RESID 20 (G): H 8.073 8.073 8.409 -0.336 RESID 21 (K): HA 4.388 4.388 5.183 -0.795 RESID 21 (K): H 8.832 8.832 8.207 0.625 RESID 22 (C): HA 5.281 5.281 4.805 0.476 RESID 22 (C): H 8.214 8.214 8.907 -0.693 RESID 23 (I): HA 4.251 4.251 4.759 -0.508 RESID 23 (I): H 9.034 9.034 8.702 0.332 RESID 24 (G): H 9.006 9.006 8.982 0.024 RESID 25 (E): HA 4.155 4.155 4.136 0.019 RESID 25 (E): H 8.818 8.818 7.804 1.014 RESID 26 (E): HA 4.531 4.531 4.596 -0.065 RESID 26 (E): H 7.706 7.706 8.713 -1.007 RESID 27 (C): HA 5.037 5.037 4.680 0.357 RESID 27 (C): H 8.690 8.690 7.602 1.088 RESID 28 (K): HA 4.663 4.663 4.984 -0.321 RESID 28 (K): H 9.480 9.480 8.509 0.971 RESID 29 (C): HA 5.679 5.679 4.826 0.853 RESID 29 (C): H 8.582 8.582 8.930 -0.348 RESID 30 (V): HA 4.939 4.939 5.133 -0.194 RESID 30 (V): H 9.503 9.503 8.534 0.969 RESID 32 (Y): HA 4.243 4.243 4.535 -0.292 N HA C CA CB H RESID 3 (F): ----- -0.013 ----- ----- ----- -0.394 RESID 4 (C): ----- 0.329 ----- ----- ----- 0.735 RESID 5 (N): ----- 0.229 ----- ----- ----- 0.077 RESID 6 (L): ----- -0.468 ----- ----- ----- 0.397 RESID 7 (R): ----- -0.083 ----- ----- ----- -0.336 RESID 8 (R): ----- -0.097 ----- ----- ----- -0.140 RESID 9 (C): ----- 0.430 ----- ----- ----- 0.079 RESID 10 (E): ----- -0.685 ----- ----- ----- 0.801 RESID 11 (L): ----- 0.083 ----- ----- ----- -0.250 RESID 12 (S): ----- -0.001 ----- ----- ----- -0.079 RESID 13 (C): ----- 0.322 ----- ----- ----- 0.491 RESID 14 (A): ----- 0.409 ----- ----- ----- 0.222 RESID 15 (S): ----- -0.105 ----- ----- ----- -0.584 RESID 16 (L): ----- 0.391 ----- ----- ----- -0.249 RESID 17 (G): ----- ----- ----- ----- ----- 0.526 RESID 18 (L): ----- 0.466 ----- ----- ----- -0.442 RESID 19 (L): ----- -0.635 ----- ----- ----- 0.954 RESID 20 (G): ----- ----- ----- ----- ----- -0.336 RESID 21 (K): ----- -0.795 ----- ----- ----- 0.625 RESID 22 (C): ----- 0.476 ----- ----- ----- -0.693 RESID 23 (I): ----- -0.508 ----- ----- ----- 0.332 RESID 24 (G): ----- ----- ----- ----- ----- 0.024 RESID 25 (E): ----- 0.019 ----- ----- ----- 1.014 RESID 26 (E): ----- -0.065 ----- ----- ----- -1.007 RESID 27 (C): ----- 0.357 ----- ----- ----- 1.088 RESID 28 (K): ----- -0.321 ----- ----- ----- 0.971 RESID 29 (C): ----- 0.853 ----- ----- ----- -0.348 RESID 30 (V): ----- -0.194 ----- ----- ----- 0.969 RESID 32 (Y): ----- -0.292 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 33 Average Difference: 0.053 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 29 Average Difference: -0.133 +/- 0.596 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.510 -0.123 RESID 2 (A): H 8.356 8.356 8.684 -0.328 RESID 3 (F): HA 4.656 4.656 4.781 -0.125 RESID 3 (F): H 8.035 8.035 8.006 0.029 RESID 4 (C): HA 4.392 4.392 4.080 0.312 RESID 4 (C): H 8.112 8.112 7.508 0.604 RESID 5 (N): HA 4.802 4.802 4.719 0.083 RESID 5 (N): H 8.677 8.677 8.597 0.080 RESID 6 (L): HA 3.994 3.994 4.382 -0.388 RESID 6 (L): H 8.761 8.761 8.333 0.428 RESID 7 (R): HA 4.079 4.079 4.130 -0.051 RESID 7 (R): H 8.305 8.305 8.816 -0.511 RESID 8 (R): HA 4.011 4.011 4.178 -0.167 RESID 8 (R): H 7.980 7.980 7.908 0.072 RESID 9 (C): HA 4.611 4.611 4.240 0.371 RESID 9 (C): H 8.674 8.674 8.608 0.066 RESID 10 (E): HA 3.805 3.805 4.358 -0.553 RESID 10 (E): H 9.051 9.051 8.030 1.021 RESID 11 (L): HA 4.157 4.157 3.968 0.189 RESID 11 (L): H 8.200 8.200 8.121 0.079 RESID 12 (S): HA 4.290 4.290 4.351 -0.061 RESID 12 (S): H 8.477 8.477 8.003 0.474 RESID 13 (C): HA 4.455 4.455 4.158 0.297 RESID 13 (C): H 8.429 8.429 7.582 0.847 RESID 14 (A): HA 4.609 4.609 4.275 0.334 RESID 14 (A): H 8.427 8.427 8.277 0.150 RESID 15 (S): HA 4.394 4.394 4.331 0.063 RESID 15 (S): H 7.654 7.654 8.012 -0.358 RESID 16 (L): HA 4.565 4.565 4.213 0.352 RESID 16 (L): H 7.446 7.446 7.725 -0.279 RESID 17 (G): H 8.063 8.063 7.678 0.385 RESID 18 (L): HA 4.618 4.618 4.180 0.438 RESID 18 (L): H 7.527 7.527 8.150 -0.623 RESID 19 (L): HA 4.256 4.256 4.848 -0.592 RESID 19 (L): H 8.613 8.613 7.678 0.935 RESID 20 (G): H 8.073 8.073 7.981 0.092 RESID 21 (K): HA 4.388 4.388 5.154 -0.766 RESID 21 (K): H 8.832 8.832 8.201 0.631 RESID 22 (C): HA 5.281 5.281 4.913 0.368 RESID 22 (C): H 8.214 8.214 9.009 -0.795 RESID 23 (I): HA 4.251 4.251 4.838 -0.587 RESID 23 (I): H 9.034 9.034 8.639 0.395 RESID 24 (G): H 9.006 9.006 9.048 -0.042 RESID 25 (E): HA 4.155 4.155 3.863 0.292 RESID 25 (E): H 8.818 8.818 9.193 -0.375 RESID 26 (E): HA 4.531 4.531 4.550 -0.019 RESID 26 (E): H 7.706 7.706 8.160 -0.454 RESID 27 (C): HA 5.037 5.037 4.843 0.194 RESID 27 (C): H 8.690 8.690 7.527 1.163 RESID 28 (K): HA 4.663 4.663 4.821 -0.158 RESID 28 (K): H 9.480 9.480 8.581 0.899 RESID 29 (C): HA 5.679 5.679 4.861 0.818 RESID 29 (C): H 8.582 8.582 8.974 -0.392 RESID 30 (V): HA 4.939 4.939 5.080 -0.141 RESID 30 (V): H 9.503 9.503 8.568 0.935 RESID 32 (Y): HA 4.243 4.243 4.486 -0.243 N HA C CA CB H RESID 3 (F): ----- -0.125 ----- ----- ----- 0.029 RESID 4 (C): ----- 0.312 ----- ----- ----- 0.604 RESID 5 (N): ----- 0.083 ----- ----- ----- 0.080 RESID 6 (L): ----- -0.388 ----- ----- ----- 0.428 RESID 7 (R): ----- -0.051 ----- ----- ----- -0.511 RESID 8 (R): ----- -0.167 ----- ----- ----- 0.072 RESID 9 (C): ----- 0.371 ----- ----- ----- 0.066 RESID 10 (E): ----- -0.553 ----- ----- ----- 1.021 RESID 11 (L): ----- 0.189 ----- ----- ----- 0.079 RESID 12 (S): ----- -0.061 ----- ----- ----- 0.474 RESID 13 (C): ----- 0.297 ----- ----- ----- 0.847 RESID 14 (A): ----- 0.334 ----- ----- ----- 0.150 RESID 15 (S): ----- 0.063 ----- ----- ----- -0.358 RESID 16 (L): ----- 0.352 ----- ----- ----- -0.279 RESID 17 (G): ----- ----- ----- ----- ----- 0.385 RESID 18 (L): ----- 0.438 ----- ----- ----- -0.623 RESID 19 (L): ----- -0.592 ----- ----- ----- 0.935 RESID 20 (G): ----- ----- ----- ----- ----- 0.092 RESID 21 (K): ----- -0.766 ----- ----- ----- 0.631 RESID 22 (C): ----- 0.368 ----- ----- ----- -0.795 RESID 23 (I): ----- -0.587 ----- ----- ----- 0.395 RESID 24 (G): ----- ----- ----- ----- ----- -0.042 RESID 25 (E): ----- 0.292 ----- ----- ----- -0.375 RESID 26 (E): ----- -0.019 ----- ----- ----- -0.454 RESID 27 (C): ----- 0.194 ----- ----- ----- 1.163 RESID 28 (K): ----- -0.158 ----- ----- ----- 0.899 RESID 29 (C): ----- 0.818 ----- ----- ----- -0.392 RESID 30 (V): ----- -0.141 ----- ----- ----- 0.935 RESID 32 (Y): ----- -0.243 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 33 Average Difference: 0.037 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 29 Average Difference: -0.177 +/- 0.547 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.079 0.308 RESID 2 (A): H 8.356 8.356 8.471 -0.115 RESID 3 (F): HA 4.656 4.656 4.734 -0.078 RESID 3 (F): H 8.035 8.035 8.137 -0.102 RESID 4 (C): HA 4.392 4.392 4.013 0.379 RESID 4 (C): H 8.112 8.112 8.481 -0.369 RESID 5 (N): HA 4.802 4.802 4.700 0.102 RESID 5 (N): H 8.677 8.677 8.596 0.081 RESID 6 (L): HA 3.994 3.994 4.449 -0.455 RESID 6 (L): H 8.761 8.761 7.599 1.162 RESID 7 (R): HA 4.079 4.079 4.302 -0.223 RESID 7 (R): H 8.305 8.305 8.388 -0.083 RESID 8 (R): HA 4.011 4.011 4.245 -0.234 RESID 8 (R): H 7.980 7.980 8.719 -0.739 RESID 9 (C): HA 4.611 4.611 4.195 0.416 RESID 9 (C): H 8.674 8.674 8.608 0.066 RESID 10 (E): HA 3.805 3.805 4.495 -0.690 RESID 10 (E): H 9.051 9.051 7.956 1.095 RESID 11 (L): HA 4.157 4.157 4.000 0.157 RESID 11 (L): H 8.200 8.200 8.463 -0.263 RESID 12 (S): HA 4.290 4.290 4.305 -0.015 RESID 12 (S): H 8.477 8.477 7.928 0.549 RESID 13 (C): HA 4.455 4.455 4.321 0.134 RESID 13 (C): H 8.429 8.429 7.374 1.055 RESID 14 (A): HA 4.609 4.609 4.199 0.410 RESID 14 (A): H 8.427 8.427 8.653 -0.226 RESID 15 (S): HA 4.394 4.394 4.397 -0.003 RESID 15 (S): H 7.654 7.654 8.776 -1.122 RESID 16 (L): HA 4.565 4.565 4.149 0.416 RESID 16 (L): H 7.446 7.446 7.848 -0.402 RESID 17 (G): H 8.063 8.063 7.583 0.480 RESID 18 (L): HA 4.618 4.618 4.210 0.408 RESID 18 (L): H 7.527 7.527 8.080 -0.553 RESID 19 (L): HA 4.256 4.256 4.864 -0.608 RESID 19 (L): H 8.613 8.613 7.568 1.045 RESID 20 (G): H 8.073 8.073 8.138 -0.065 RESID 21 (K): HA 4.388 4.388 5.100 -0.712 RESID 21 (K): H 8.832 8.832 8.175 0.657 RESID 22 (C): HA 5.281 5.281 4.987 0.294 RESID 22 (C): H 8.214 8.214 8.912 -0.698 RESID 23 (I): HA 4.251 4.251 4.996 -0.745 RESID 23 (I): H 9.034 9.034 8.827 0.207 RESID 24 (G): H 9.006 9.006 9.291 -0.285 RESID 25 (E): HA 4.155 4.155 4.629 -0.474 RESID 25 (E): H 8.818 8.818 7.860 0.958 RESID 26 (E): HA 4.531 4.531 3.720 0.811 RESID 26 (E): H 7.706 7.706 8.427 -0.721 RESID 27 (C): HA 5.037 5.037 4.407 0.630 RESID 27 (C): H 8.690 8.690 7.589 1.101 RESID 28 (K): HA 4.663 4.663 4.841 -0.178 RESID 28 (K): H 9.480 9.480 8.545 0.935 RESID 29 (C): HA 5.679 5.679 4.921 0.758 RESID 29 (C): H 8.582 8.582 8.952 -0.370 RESID 30 (V): HA 4.939 4.939 4.853 0.086 RESID 30 (V): H 9.503 9.503 8.729 0.774 RESID 32 (Y): HA 4.243 4.243 4.453 -0.210 N HA C CA CB H RESID 3 (F): ----- -0.078 ----- ----- ----- -0.102 RESID 4 (C): ----- 0.379 ----- ----- ----- -0.369 RESID 5 (N): ----- 0.102 ----- ----- ----- 0.081 RESID 6 (L): ----- -0.455 ----- ----- ----- 1.162 RESID 7 (R): ----- -0.223 ----- ----- ----- -0.083 RESID 8 (R): ----- -0.234 ----- ----- ----- -0.739 RESID 9 (C): ----- 0.416 ----- ----- ----- 0.066 RESID 10 (E): ----- -0.690 ----- ----- ----- 1.095 RESID 11 (L): ----- 0.157 ----- ----- ----- -0.263 RESID 12 (S): ----- -0.015 ----- ----- ----- 0.549 RESID 13 (C): ----- 0.134 ----- ----- ----- 1.055 RESID 14 (A): ----- 0.410 ----- ----- ----- -0.226 RESID 15 (S): ----- -0.003 ----- ----- ----- -1.122 RESID 16 (L): ----- 0.416 ----- ----- ----- -0.402 RESID 17 (G): ----- ----- ----- ----- ----- 0.480 RESID 18 (L): ----- 0.408 ----- ----- ----- -0.553 RESID 19 (L): ----- -0.608 ----- ----- ----- 1.045 RESID 20 (G): ----- ----- ----- ----- ----- -0.065 RESID 21 (K): ----- -0.712 ----- ----- ----- 0.657 RESID 22 (C): ----- 0.294 ----- ----- ----- -0.698 RESID 23 (I): ----- -0.745 ----- ----- ----- 0.207 RESID 24 (G): ----- ----- ----- ----- ----- -0.285 RESID 25 (E): ----- -0.474 ----- ----- ----- 0.958 RESID 26 (E): ----- 0.811 ----- ----- ----- -0.721 RESID 27 (C): ----- 0.630 ----- ----- ----- 1.101 RESID 28 (K): ----- -0.178 ----- ----- ----- 0.935 RESID 29 (C): ----- 0.758 ----- ----- ----- -0.370 RESID 30 (V): ----- 0.086 ----- ----- ----- 0.774 RESID 32 (Y): ----- -0.210 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.499 ppm Count: 33 Average Difference: 0.024 +/- 0.506 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 29 Average Difference: -0.140 +/- 0.671 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.496 -0.109 RESID 2 (A): H 8.356 8.356 8.054 0.302 RESID 3 (F): HA 4.656 4.656 4.204 0.452 RESID 3 (F): H 8.035 8.035 8.766 -0.731 RESID 4 (C): HA 4.392 4.392 4.187 0.205 RESID 4 (C): H 8.112 8.112 7.033 1.079 RESID 5 (N): HA 4.802 4.802 4.526 0.276 RESID 5 (N): H 8.677 8.677 8.702 -0.025 RESID 6 (L): HA 3.994 3.994 4.498 -0.504 RESID 6 (L): H 8.761 8.761 7.931 0.830 RESID 7 (R): HA 4.079 4.079 4.070 0.009 RESID 7 (R): H 8.305 8.305 8.836 -0.531 RESID 8 (R): HA 4.011 4.011 4.325 -0.314 RESID 8 (R): H 7.980 7.980 8.554 -0.574 RESID 9 (C): HA 4.611 4.611 4.270 0.341 RESID 9 (C): H 8.674 8.674 8.512 0.162 RESID 10 (E): HA 3.805 3.805 4.342 -0.537 RESID 10 (E): H 9.051 9.051 8.311 0.740 RESID 11 (L): HA 4.157 4.157 4.014 0.143 RESID 11 (L): H 8.200 8.200 8.393 -0.193 RESID 12 (S): HA 4.290 4.290 4.280 0.010 RESID 12 (S): H 8.477 8.477 8.441 0.036 RESID 13 (C): HA 4.455 4.455 4.304 0.151 RESID 13 (C): H 8.429 8.429 7.474 0.955 RESID 14 (A): HA 4.609 4.609 4.229 0.380 RESID 14 (A): H 8.427 8.427 8.514 -0.087 RESID 15 (S): HA 4.394 4.394 4.231 0.163 RESID 15 (S): H 7.654 7.654 8.373 -0.719 RESID 16 (L): HA 4.565 4.565 4.098 0.467 RESID 16 (L): H 7.446 7.446 7.548 -0.102 RESID 17 (G): H 8.063 8.063 7.668 0.395 RESID 18 (L): HA 4.618 4.618 4.108 0.510 RESID 18 (L): H 7.527 7.527 8.014 -0.487 RESID 19 (L): HA 4.256 4.256 4.717 -0.461 RESID 19 (L): H 8.613 8.613 7.542 1.071 RESID 20 (G): H 8.073 8.073 8.156 -0.083 RESID 21 (K): HA 4.388 4.388 5.180 -0.792 RESID 21 (K): H 8.832 8.832 8.228 0.604 RESID 22 (C): HA 5.281 5.281 4.861 0.420 RESID 22 (C): H 8.214 8.214 8.974 -0.760 RESID 23 (I): HA 4.251 4.251 5.177 -0.926 RESID 23 (I): H 9.034 9.034 8.492 0.542 RESID 24 (G): H 9.006 9.006 9.219 -0.213 RESID 25 (E): HA 4.155 4.155 3.947 0.208 RESID 25 (E): H 8.818 8.818 8.692 0.126 RESID 26 (E): HA 4.531 4.531 4.050 0.481 RESID 26 (E): H 7.706 7.706 8.664 -0.958 RESID 27 (C): HA 5.037 5.037 4.805 0.232 RESID 27 (C): H 8.690 8.690 7.760 0.930 RESID 28 (K): HA 4.663 4.663 5.050 -0.387 RESID 28 (K): H 9.480 9.480 8.565 0.915 RESID 29 (C): HA 5.679 5.679 4.833 0.846 RESID 29 (C): H 8.582 8.582 8.988 -0.406 RESID 30 (V): HA 4.939 4.939 5.141 -0.202 RESID 30 (V): H 9.503 9.503 8.533 0.970 RESID 32 (Y): HA 4.243 4.243 4.311 -0.068 N HA C CA CB H RESID 3 (F): ----- 0.452 ----- ----- ----- -0.731 RESID 4 (C): ----- 0.205 ----- ----- ----- 1.079 RESID 5 (N): ----- 0.276 ----- ----- ----- -0.025 RESID 6 (L): ----- -0.504 ----- ----- ----- 0.830 RESID 7 (R): ----- 0.009 ----- ----- ----- -0.531 RESID 8 (R): ----- -0.314 ----- ----- ----- -0.574 RESID 9 (C): ----- 0.341 ----- ----- ----- 0.162 RESID 10 (E): ----- -0.537 ----- ----- ----- 0.740 RESID 11 (L): ----- 0.143 ----- ----- ----- -0.193 RESID 12 (S): ----- 0.010 ----- ----- ----- 0.036 RESID 13 (C): ----- 0.151 ----- ----- ----- 0.955 RESID 14 (A): ----- 0.380 ----- ----- ----- -0.087 RESID 15 (S): ----- 0.163 ----- ----- ----- -0.719 RESID 16 (L): ----- 0.467 ----- ----- ----- -0.102 RESID 17 (G): ----- ----- ----- ----- ----- 0.395 RESID 18 (L): ----- 0.510 ----- ----- ----- -0.487 RESID 19 (L): ----- -0.461 ----- ----- ----- 1.071 RESID 20 (G): ----- ----- ----- ----- ----- -0.083 RESID 21 (K): ----- -0.792 ----- ----- ----- 0.604 RESID 22 (C): ----- 0.420 ----- ----- ----- -0.760 RESID 23 (I): ----- -0.926 ----- ----- ----- 0.542 RESID 24 (G): ----- ----- ----- ----- ----- -0.213 RESID 25 (E): ----- 0.208 ----- ----- ----- 0.126 RESID 26 (E): ----- 0.481 ----- ----- ----- -0.958 RESID 27 (C): ----- 0.232 ----- ----- ----- 0.930 RESID 28 (K): ----- -0.387 ----- ----- ----- 0.915 RESID 29 (C): ----- 0.846 ----- ----- ----- -0.406 RESID 30 (V): ----- -0.202 ----- ----- ----- 0.970 RESID 32 (Y): ----- -0.068 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 33 Average Difference: 0.007 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 29 Average Difference: -0.131 +/- 0.633 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.219 0.168 RESID 2 (A): H 8.356 8.356 8.111 0.245 RESID 3 (F): HA 4.656 4.656 4.420 0.236 RESID 3 (F): H 8.035 8.035 7.677 0.358 RESID 4 (C): HA 4.392 4.392 4.537 -0.145 RESID 4 (C): H 8.112 8.112 8.045 0.067 RESID 5 (N): HA 4.802 4.802 4.621 0.181 RESID 5 (N): H 8.677 8.677 8.399 0.278 RESID 6 (L): HA 3.994 3.994 4.332 -0.338 RESID 6 (L): H 8.761 8.761 7.723 1.038 RESID 7 (R): HA 4.079 4.079 4.042 0.037 RESID 7 (R): H 8.305 8.305 8.721 -0.416 RESID 8 (R): HA 4.011 4.011 4.274 -0.263 RESID 8 (R): H 7.980 7.980 8.330 -0.350 RESID 9 (C): HA 4.611 4.611 4.293 0.318 RESID 9 (C): H 8.674 8.674 8.586 0.088 RESID 10 (E): HA 3.805 3.805 4.350 -0.545 RESID 10 (E): H 9.051 9.051 7.856 1.195 RESID 11 (L): HA 4.157 4.157 4.072 0.085 RESID 11 (L): H 8.200 8.200 8.389 -0.189 RESID 12 (S): HA 4.290 4.290 4.507 -0.217 RESID 12 (S): H 8.477 8.477 8.409 0.068 RESID 13 (C): HA 4.455 4.455 4.185 0.270 RESID 13 (C): H 8.429 8.429 7.451 0.978 RESID 14 (A): HA 4.609 4.609 4.276 0.333 RESID 14 (A): H 8.427 8.427 8.399 0.028 RESID 15 (S): HA 4.394 4.394 4.315 0.079 RESID 15 (S): H 7.654 7.654 8.531 -0.877 RESID 16 (L): HA 4.565 4.565 4.131 0.434 RESID 16 (L): H 7.446 7.446 7.797 -0.351 RESID 17 (G): H 8.063 8.063 7.686 0.377 RESID 18 (L): HA 4.618 4.618 4.162 0.456 RESID 18 (L): H 7.527 7.527 7.755 -0.228 RESID 19 (L): HA 4.256 4.256 4.811 -0.555 RESID 19 (L): H 8.613 8.613 7.526 1.087 RESID 20 (G): H 8.073 8.073 8.249 -0.176 RESID 21 (K): HA 4.388 4.388 5.131 -0.743 RESID 21 (K): H 8.832 8.832 8.184 0.648 RESID 22 (C): HA 5.281 5.281 4.900 0.381 RESID 22 (C): H 8.214 8.214 8.926 -0.712 RESID 23 (I): HA 4.251 4.251 4.633 -0.382 RESID 23 (I): H 9.034 9.034 8.989 0.045 RESID 24 (G): H 9.006 9.006 9.373 -0.367 RESID 25 (E): HA 4.155 4.155 4.454 -0.299 RESID 25 (E): H 8.818 8.818 7.730 1.088 RESID 26 (E): HA 4.531 4.531 3.772 0.759 RESID 26 (E): H 7.706 7.706 8.776 -1.070 RESID 27 (C): HA 5.037 5.037 4.515 0.522 RESID 27 (C): H 8.690 8.690 7.748 0.942 RESID 28 (K): HA 4.663 4.663 5.207 -0.544 RESID 28 (K): H 9.480 9.480 8.721 0.759 RESID 29 (C): HA 5.679 5.679 4.926 0.753 RESID 29 (C): H 8.582 8.582 9.074 -0.492 RESID 30 (V): HA 4.939 4.939 4.898 0.041 RESID 30 (V): H 9.503 9.503 8.657 0.846 RESID 32 (Y): HA 4.243 4.243 4.560 -0.317 N HA C CA CB H RESID 3 (F): ----- 0.236 ----- ----- ----- 0.358 RESID 4 (C): ----- -0.145 ----- ----- ----- 0.067 RESID 5 (N): ----- 0.181 ----- ----- ----- 0.278 RESID 6 (L): ----- -0.338 ----- ----- ----- 1.038 RESID 7 (R): ----- 0.037 ----- ----- ----- -0.416 RESID 8 (R): ----- -0.263 ----- ----- ----- -0.350 RESID 9 (C): ----- 0.318 ----- ----- ----- 0.088 RESID 10 (E): ----- -0.545 ----- ----- ----- 1.195 RESID 11 (L): ----- 0.085 ----- ----- ----- -0.189 RESID 12 (S): ----- -0.217 ----- ----- ----- 0.068 RESID 13 (C): ----- 0.270 ----- ----- ----- 0.978 RESID 14 (A): ----- 0.333 ----- ----- ----- 0.028 RESID 15 (S): ----- 0.079 ----- ----- ----- -0.877 RESID 16 (L): ----- 0.434 ----- ----- ----- -0.351 RESID 17 (G): ----- ----- ----- ----- ----- 0.377 RESID 18 (L): ----- 0.456 ----- ----- ----- -0.228 RESID 19 (L): ----- -0.555 ----- ----- ----- 1.087 RESID 20 (G): ----- ----- ----- ----- ----- -0.176 RESID 21 (K): ----- -0.743 ----- ----- ----- 0.648 RESID 22 (C): ----- 0.381 ----- ----- ----- -0.712 RESID 23 (I): ----- -0.382 ----- ----- ----- 0.045 RESID 24 (G): ----- ----- ----- ----- ----- -0.367 RESID 25 (E): ----- -0.299 ----- ----- ----- 1.088 RESID 26 (E): ----- 0.759 ----- ----- ----- -1.070 RESID 27 (C): ----- 0.522 ----- ----- ----- 0.942 RESID 28 (K): ----- -0.544 ----- ----- ----- 0.759 RESID 29 (C): ----- 0.753 ----- ----- ----- -0.492 RESID 30 (V): ----- 0.041 ----- ----- ----- 0.846 RESID 32 (Y): ----- -0.317 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 33 Average Difference: 0.023 +/- 0.481 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 29 Average Difference: -0.169 +/- 0.637 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.485 -0.098 RESID 2 (A): H 8.356 8.356 8.693 -0.337 RESID 3 (F): HA 4.656 4.656 4.432 0.224 RESID 3 (F): H 8.035 8.035 8.748 -0.713 RESID 4 (C): HA 4.392 4.392 4.748 -0.356 RESID 4 (C): H 8.112 8.112 8.350 -0.238 RESID 5 (N): HA 4.802 4.802 5.006 -0.204 RESID 5 (N): H 8.677 8.677 8.960 -0.283 RESID 6 (L): HA 3.994 3.994 4.287 -0.293 RESID 6 (L): H 8.761 8.761 8.582 0.179 RESID 7 (R): HA 4.079 4.079 4.160 -0.081 RESID 7 (R): H 8.305 8.305 8.827 -0.522 RESID 8 (R): HA 4.011 4.011 4.226 -0.215 RESID 8 (R): H 7.980 7.980 7.834 0.146 RESID 9 (C): HA 4.611 4.611 4.339 0.272 RESID 9 (C): H 8.674 8.674 8.574 0.100 RESID 10 (E): HA 3.805 3.805 4.385 -0.580 RESID 10 (E): H 9.051 9.051 7.843 1.208 RESID 11 (L): HA 4.157 4.157 4.089 0.068 RESID 11 (L): H 8.200 8.200 8.205 -0.005 RESID 12 (S): HA 4.290 4.290 4.293 -0.003 RESID 12 (S): H 8.477 8.477 8.238 0.239 RESID 13 (C): HA 4.455 4.455 4.128 0.327 RESID 13 (C): H 8.429 8.429 7.622 0.807 RESID 14 (A): HA 4.609 4.609 4.278 0.331 RESID 14 (A): H 8.427 8.427 8.383 0.044 RESID 15 (S): HA 4.394 4.394 4.296 0.098 RESID 15 (S): H 7.654 7.654 7.814 -0.160 RESID 16 (L): HA 4.565 4.565 4.098 0.467 RESID 16 (L): H 7.446 7.446 7.845 -0.399 RESID 17 (G): H 8.063 8.063 7.421 0.642 RESID 18 (L): HA 4.618 4.618 4.199 0.419 RESID 18 (L): H 7.527 7.527 8.126 -0.599 RESID 19 (L): HA 4.256 4.256 4.864 -0.608 RESID 19 (L): H 8.613 8.613 7.618 0.995 RESID 20 (G): H 8.073 8.073 8.526 -0.453 RESID 21 (K): HA 4.388 4.388 5.207 -0.819 RESID 21 (K): H 8.832 8.832 8.354 0.478 RESID 22 (C): HA 5.281 5.281 4.935 0.346 RESID 22 (C): H 8.214 8.214 8.837 -0.623 RESID 23 (I): HA 4.251 4.251 4.758 -0.507 RESID 23 (I): H 9.034 9.034 8.568 0.466 RESID 24 (G): H 9.006 9.006 8.919 0.087 RESID 25 (E): HA 4.155 4.155 4.027 0.128 RESID 25 (E): H 8.818 8.818 8.848 -0.030 RESID 26 (E): HA 4.531 4.531 3.839 0.692 RESID 26 (E): H 7.706 7.706 8.929 -1.223 RESID 27 (C): HA 5.037 5.037 4.498 0.539 RESID 27 (C): H 8.690 8.690 7.487 1.203 RESID 28 (K): HA 4.663 4.663 4.668 -0.005 RESID 28 (K): H 9.480 9.480 9.069 0.411 RESID 29 (C): HA 5.679 5.679 4.787 0.892 RESID 29 (C): H 8.582 8.582 9.119 -0.537 RESID 30 (V): HA 4.939 4.939 5.181 -0.242 RESID 30 (V): H 9.503 9.503 8.379 1.124 RESID 32 (Y): HA 4.243 4.243 4.555 -0.312 N HA C CA CB H RESID 3 (F): ----- 0.224 ----- ----- ----- -0.713 RESID 4 (C): ----- -0.356 ----- ----- ----- -0.238 RESID 5 (N): ----- -0.204 ----- ----- ----- -0.283 RESID 6 (L): ----- -0.293 ----- ----- ----- 0.179 RESID 7 (R): ----- -0.081 ----- ----- ----- -0.522 RESID 8 (R): ----- -0.215 ----- ----- ----- 0.146 RESID 9 (C): ----- 0.272 ----- ----- ----- 0.100 RESID 10 (E): ----- -0.580 ----- ----- ----- 1.208 RESID 11 (L): ----- 0.068 ----- ----- ----- -0.005 RESID 12 (S): ----- -0.003 ----- ----- ----- 0.239 RESID 13 (C): ----- 0.327 ----- ----- ----- 0.807 RESID 14 (A): ----- 0.331 ----- ----- ----- 0.044 RESID 15 (S): ----- 0.098 ----- ----- ----- -0.160 RESID 16 (L): ----- 0.467 ----- ----- ----- -0.399 RESID 17 (G): ----- ----- ----- ----- ----- 0.642 RESID 18 (L): ----- 0.419 ----- ----- ----- -0.599 RESID 19 (L): ----- -0.608 ----- ----- ----- 0.995 RESID 20 (G): ----- ----- ----- ----- ----- -0.453 RESID 21 (K): ----- -0.819 ----- ----- ----- 0.478 RESID 22 (C): ----- 0.346 ----- ----- ----- -0.623 RESID 23 (I): ----- -0.507 ----- ----- ----- 0.466 RESID 24 (G): ----- ----- ----- ----- ----- 0.087 RESID 25 (E): ----- 0.128 ----- ----- ----- -0.030 RESID 26 (E): ----- 0.692 ----- ----- ----- -1.223 RESID 27 (C): ----- 0.539 ----- ----- ----- 1.203 RESID 28 (K): ----- -0.005 ----- ----- ----- 0.411 RESID 29 (C): ----- 0.892 ----- ----- ----- -0.537 RESID 30 (V): ----- -0.242 ----- ----- ----- 1.124 RESID 32 (Y): ----- -0.312 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 33 Average Difference: 0.017 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 29 Average Difference: -0.069 +/- 0.621 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.878 -0.491 RESID 2 (A): H 8.356 8.356 8.120 0.236 RESID 3 (F): HA 4.656 4.656 4.493 0.163 RESID 3 (F): H 8.035 8.035 8.106 -0.071 RESID 4 (C): HA 4.392 4.392 4.626 -0.234 RESID 4 (C): H 8.112 8.112 7.501 0.611 RESID 5 (N): HA 4.802 4.802 5.009 -0.207 RESID 5 (N): H 8.677 8.677 7.982 0.695 RESID 6 (L): HA 3.994 3.994 4.224 -0.230 RESID 6 (L): H 8.761 8.761 8.083 0.678 RESID 7 (R): HA 4.079 4.079 4.046 0.033 RESID 7 (R): H 8.305 8.305 8.881 -0.576 RESID 8 (R): HA 4.011 4.011 4.197 -0.186 RESID 8 (R): H 7.980 7.980 8.180 -0.200 RESID 9 (C): HA 4.611 4.611 4.154 0.457 RESID 9 (C): H 8.674 8.674 8.409 0.265 RESID 10 (E): HA 3.805 3.805 4.242 -0.437 RESID 10 (E): H 9.051 9.051 7.995 1.056 RESID 11 (L): HA 4.157 4.157 4.026 0.131 RESID 11 (L): H 8.200 8.200 8.060 0.140 RESID 12 (S): HA 4.290 4.290 4.113 0.177 RESID 12 (S): H 8.477 8.477 8.653 -0.176 RESID 13 (C): HA 4.455 4.455 4.185 0.270 RESID 13 (C): H 8.429 8.429 7.878 0.551 RESID 14 (A): HA 4.609 4.609 4.280 0.329 RESID 14 (A): H 8.427 8.427 8.481 -0.054 RESID 15 (S): HA 4.394 4.394 4.267 0.127 RESID 15 (S): H 7.654 7.654 8.545 -0.891 RESID 16 (L): HA 4.565 4.565 4.147 0.418 RESID 16 (L): H 7.446 7.446 7.742 -0.296 RESID 17 (G): H 8.063 8.063 7.720 0.343 RESID 18 (L): HA 4.618 4.618 4.231 0.387 RESID 18 (L): H 7.527 7.527 8.076 -0.549 RESID 19 (L): HA 4.256 4.256 4.843 -0.587 RESID 19 (L): H 8.613 8.613 7.546 1.067 RESID 20 (G): H 8.073 8.073 8.029 0.044 RESID 21 (K): HA 4.388 4.388 5.195 -0.807 RESID 21 (K): H 8.832 8.832 8.305 0.527 RESID 22 (C): HA 5.281 5.281 4.883 0.398 RESID 22 (C): H 8.214 8.214 8.977 -0.763 RESID 23 (I): HA 4.251 4.251 4.672 -0.421 RESID 23 (I): H 9.034 9.034 8.804 0.230 RESID 24 (G): H 9.006 9.006 8.893 0.113 RESID 25 (E): HA 4.155 4.155 3.964 0.191 RESID 25 (E): H 8.818 8.818 8.886 -0.068 RESID 26 (E): HA 4.531 4.531 4.555 -0.024 RESID 26 (E): H 7.706 7.706 8.253 -0.547 RESID 27 (C): HA 5.037 5.037 4.678 0.359 RESID 27 (C): H 8.690 8.690 7.495 1.195 RESID 28 (K): HA 4.663 4.663 4.930 -0.267 RESID 28 (K): H 9.480 9.480 8.872 0.608 RESID 29 (C): HA 5.679 5.679 4.915 0.764 RESID 29 (C): H 8.582 8.582 9.064 -0.482 RESID 30 (V): HA 4.939 4.939 5.008 -0.069 RESID 30 (V): H 9.503 9.503 8.692 0.811 RESID 32 (Y): HA 4.243 4.243 4.540 -0.297 N HA C CA CB H RESID 3 (F): ----- 0.163 ----- ----- ----- -0.071 RESID 4 (C): ----- -0.234 ----- ----- ----- 0.611 RESID 5 (N): ----- -0.207 ----- ----- ----- 0.695 RESID 6 (L): ----- -0.230 ----- ----- ----- 0.678 RESID 7 (R): ----- 0.033 ----- ----- ----- -0.576 RESID 8 (R): ----- -0.186 ----- ----- ----- -0.200 RESID 9 (C): ----- 0.457 ----- ----- ----- 0.265 RESID 10 (E): ----- -0.437 ----- ----- ----- 1.056 RESID 11 (L): ----- 0.131 ----- ----- ----- 0.140 RESID 12 (S): ----- 0.177 ----- ----- ----- -0.176 RESID 13 (C): ----- 0.270 ----- ----- ----- 0.551 RESID 14 (A): ----- 0.329 ----- ----- ----- -0.054 RESID 15 (S): ----- 0.127 ----- ----- ----- -0.891 RESID 16 (L): ----- 0.418 ----- ----- ----- -0.296 RESID 17 (G): ----- ----- ----- ----- ----- 0.343 RESID 18 (L): ----- 0.387 ----- ----- ----- -0.549 RESID 19 (L): ----- -0.587 ----- ----- ----- 1.067 RESID 20 (G): ----- ----- ----- ----- ----- 0.044 RESID 21 (K): ----- -0.807 ----- ----- ----- 0.527 RESID 22 (C): ----- 0.398 ----- ----- ----- -0.763 RESID 23 (I): ----- -0.421 ----- ----- ----- 0.230 RESID 24 (G): ----- ----- ----- ----- ----- 0.113 RESID 25 (E): ----- 0.191 ----- ----- ----- -0.068 RESID 26 (E): ----- -0.024 ----- ----- ----- -0.547 RESID 27 (C): ----- 0.359 ----- ----- ----- 1.195 RESID 28 (K): ----- -0.267 ----- ----- ----- 0.608 RESID 29 (C): ----- 0.764 ----- ----- ----- -0.482 RESID 30 (V): ----- -0.069 ----- ----- ----- 0.811 RESID 32 (Y): ----- -0.297 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 33 Average Difference: 0.030 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 29 Average Difference: -0.155 +/- 0.565 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 3.767 0.620 RESID 2 (A): H 8.356 8.356 8.418 -0.062 RESID 3 (F): HA 4.656 4.656 4.498 0.158 RESID 3 (F): H 8.035 8.035 7.942 0.093 RESID 4 (C): HA 4.392 4.392 4.190 0.202 RESID 4 (C): H 8.112 8.112 7.218 0.894 RESID 5 (N): HA 4.802 4.802 4.662 0.140 RESID 5 (N): H 8.677 8.677 9.235 -0.558 RESID 6 (L): HA 3.994 3.994 4.489 -0.495 RESID 6 (L): H 8.761 8.761 8.035 0.726 RESID 7 (R): HA 4.079 4.079 4.034 0.045 RESID 7 (R): H 8.305 8.305 8.773 -0.468 RESID 8 (R): HA 4.011 4.011 4.082 -0.071 RESID 8 (R): H 7.980 7.980 8.232 -0.252 RESID 9 (C): HA 4.611 4.611 4.172 0.439 RESID 9 (C): H 8.674 8.674 8.682 -0.008 RESID 10 (E): HA 3.805 3.805 4.411 -0.606 RESID 10 (E): H 9.051 9.051 7.781 1.270 RESID 11 (L): HA 4.157 4.157 4.089 0.068 RESID 11 (L): H 8.200 8.200 8.153 0.047 RESID 12 (S): HA 4.290 4.290 4.139 0.151 RESID 12 (S): H 8.477 8.477 8.827 -0.350 RESID 13 (C): HA 4.455 4.455 4.232 0.223 RESID 13 (C): H 8.429 8.429 7.869 0.560 RESID 14 (A): HA 4.609 4.609 4.205 0.404 RESID 14 (A): H 8.427 8.427 8.202 0.225 RESID 15 (S): HA 4.394 4.394 4.368 0.026 RESID 15 (S): H 7.654 7.654 8.355 -0.701 RESID 16 (L): HA 4.565 4.565 4.103 0.462 RESID 16 (L): H 7.446 7.446 7.579 -0.133 RESID 17 (G): H 8.063 8.063 7.507 0.556 RESID 18 (L): HA 4.618 4.618 4.173 0.445 RESID 18 (L): H 7.527 7.527 8.144 -0.617 RESID 19 (L): HA 4.256 4.256 5.208 -0.952 RESID 19 (L): H 8.613 8.613 7.712 0.901 RESID 20 (G): H 8.073 8.073 8.500 -0.427 RESID 21 (K): HA 4.388 4.388 5.031 -0.643 RESID 21 (K): H 8.832 8.832 8.411 0.421 RESID 22 (C): HA 5.281 5.281 5.008 0.273 RESID 22 (C): H 8.214 8.214 9.114 -0.900 RESID 23 (I): HA 4.251 4.251 5.126 -0.875 RESID 23 (I): H 9.034 9.034 8.673 0.361 RESID 24 (G): H 9.006 9.006 9.448 -0.442 RESID 25 (E): HA 4.155 4.155 4.585 -0.430 RESID 25 (E): H 8.818 8.818 8.670 0.148 RESID 26 (E): HA 4.531 4.531 3.927 0.604 RESID 26 (E): H 7.706 7.706 8.607 -0.901 RESID 27 (C): HA 5.037 5.037 4.482 0.555 RESID 27 (C): H 8.690 8.690 8.030 0.660 RESID 28 (K): HA 4.663 4.663 5.011 -0.348 RESID 28 (K): H 9.480 9.480 8.549 0.931 RESID 29 (C): HA 5.679 5.679 4.971 0.708 RESID 29 (C): H 8.582 8.582 8.928 -0.346 RESID 30 (V): HA 4.939 4.939 4.646 0.293 RESID 30 (V): H 9.503 9.503 8.681 0.822 RESID 32 (Y): HA 4.243 4.243 4.714 -0.471 N HA C CA CB H RESID 3 (F): ----- 0.158 ----- ----- ----- 0.093 RESID 4 (C): ----- 0.202 ----- ----- ----- 0.894 RESID 5 (N): ----- 0.140 ----- ----- ----- -0.558 RESID 6 (L): ----- -0.495 ----- ----- ----- 0.726 RESID 7 (R): ----- 0.045 ----- ----- ----- -0.468 RESID 8 (R): ----- -0.071 ----- ----- ----- -0.252 RESID 9 (C): ----- 0.439 ----- ----- ----- -0.008 RESID 10 (E): ----- -0.606 ----- ----- ----- 1.270 RESID 11 (L): ----- 0.068 ----- ----- ----- 0.047 RESID 12 (S): ----- 0.151 ----- ----- ----- -0.350 RESID 13 (C): ----- 0.223 ----- ----- ----- 0.560 RESID 14 (A): ----- 0.404 ----- ----- ----- 0.225 RESID 15 (S): ----- 0.026 ----- ----- ----- -0.701 RESID 16 (L): ----- 0.462 ----- ----- ----- -0.133 RESID 17 (G): ----- ----- ----- ----- ----- 0.556 RESID 18 (L): ----- 0.445 ----- ----- ----- -0.617 RESID 19 (L): ----- -0.952 ----- ----- ----- 0.901 RESID 20 (G): ----- ----- ----- ----- ----- -0.427 RESID 21 (K): ----- -0.643 ----- ----- ----- 0.421 RESID 22 (C): ----- 0.273 ----- ----- ----- -0.900 RESID 23 (I): ----- -0.875 ----- ----- ----- 0.361 RESID 24 (G): ----- ----- ----- ----- ----- -0.442 RESID 25 (E): ----- -0.430 ----- ----- ----- 0.148 RESID 26 (E): ----- 0.604 ----- ----- ----- -0.901 RESID 27 (C): ----- 0.555 ----- ----- ----- 0.660 RESID 28 (K): ----- -0.348 ----- ----- ----- 0.931 RESID 29 (C): ----- 0.708 ----- ----- ----- -0.346 RESID 30 (V): ----- 0.293 ----- ----- ----- 0.822 RESID 32 (Y): ----- -0.471 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.540 ppm Count: 33 Average Difference: 0.036 +/- 0.548 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 29 Average Difference: -0.084 +/- 0.605 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.526 -0.139 RESID 2 (A): H 8.356 8.356 9.274 -0.918 RESID 3 (F): HA 4.656 4.656 4.897 -0.241 RESID 3 (F): H 8.035 8.035 7.753 0.282 RESID 4 (C): HA 4.392 4.392 4.558 -0.166 RESID 4 (C): H 8.112 8.112 8.292 -0.180 RESID 5 (N): HA 4.802 4.802 4.556 0.246 RESID 5 (N): H 8.677 8.677 8.148 0.529 RESID 6 (L): HA 3.994 3.994 4.388 -0.394 RESID 6 (L): H 8.761 8.761 7.840 0.921 RESID 7 (R): HA 4.079 4.079 4.078 0.001 RESID 7 (R): H 8.305 8.305 8.856 -0.551 RESID 8 (R): HA 4.011 4.011 3.957 0.054 RESID 8 (R): H 7.980 7.980 7.880 0.100 RESID 9 (C): HA 4.611 4.611 4.295 0.316 RESID 9 (C): H 8.674 8.674 8.313 0.361 RESID 10 (E): HA 3.805 3.805 4.327 -0.522 RESID 10 (E): H 9.051 9.051 7.948 1.103 RESID 11 (L): HA 4.157 4.157 4.013 0.144 RESID 11 (L): H 8.200 8.200 8.288 -0.088 RESID 12 (S): HA 4.290 4.290 4.294 -0.004 RESID 12 (S): H 8.477 8.477 8.481 -0.004 RESID 13 (C): HA 4.455 4.455 4.141 0.314 RESID 13 (C): H 8.429 8.429 7.560 0.869 RESID 14 (A): HA 4.609 4.609 4.182 0.427 RESID 14 (A): H 8.427 8.427 8.390 0.037 RESID 15 (S): HA 4.394 4.394 4.386 0.008 RESID 15 (S): H 7.654 7.654 8.398 -0.744 RESID 16 (L): HA 4.565 4.565 4.100 0.465 RESID 16 (L): H 7.446 7.446 7.766 -0.320 RESID 17 (G): H 8.063 8.063 7.450 0.613 RESID 18 (L): HA 4.618 4.618 4.226 0.392 RESID 18 (L): H 7.527 7.527 8.013 -0.486 RESID 19 (L): HA 4.256 4.256 4.777 -0.521 RESID 19 (L): H 8.613 8.613 7.619 0.994 RESID 20 (G): H 8.073 8.073 8.403 -0.330 RESID 21 (K): HA 4.388 4.388 4.925 -0.537 RESID 21 (K): H 8.832 8.832 8.169 0.663 RESID 22 (C): HA 5.281 5.281 4.974 0.307 RESID 22 (C): H 8.214 8.214 9.063 -0.849 RESID 23 (I): HA 4.251 4.251 5.204 -0.953 RESID 23 (I): H 9.034 9.034 8.435 0.599 RESID 24 (G): H 9.006 9.006 8.091 0.915 RESID 25 (E): HA 4.155 4.155 3.915 0.240 RESID 25 (E): H 8.818 8.818 8.854 -0.036 RESID 26 (E): HA 4.531 4.531 3.610 0.921 RESID 26 (E): H 7.706 7.706 8.485 -0.779 RESID 27 (C): HA 5.037 5.037 4.795 0.242 RESID 27 (C): H 8.690 8.690 7.362 1.328 RESID 28 (K): HA 4.663 4.663 4.638 0.025 RESID 28 (K): H 9.480 9.480 8.312 1.168 RESID 29 (C): HA 5.679 5.679 4.904 0.775 RESID 29 (C): H 8.582 8.582 9.105 -0.523 RESID 30 (V): HA 4.939 4.939 5.273 -0.334 RESID 30 (V): H 9.503 9.503 8.398 1.105 RESID 32 (Y): HA 4.243 4.243 4.256 -0.013 N HA C CA CB H RESID 3 (F): ----- -0.241 ----- ----- ----- 0.282 RESID 4 (C): ----- -0.166 ----- ----- ----- -0.180 RESID 5 (N): ----- 0.246 ----- ----- ----- 0.529 RESID 6 (L): ----- -0.394 ----- ----- ----- 0.921 RESID 7 (R): ----- 0.001 ----- ----- ----- -0.551 RESID 8 (R): ----- 0.054 ----- ----- ----- 0.100 RESID 9 (C): ----- 0.316 ----- ----- ----- 0.361 RESID 10 (E): ----- -0.522 ----- ----- ----- 1.103 RESID 11 (L): ----- 0.144 ----- ----- ----- -0.088 RESID 12 (S): ----- -0.004 ----- ----- ----- -0.004 RESID 13 (C): ----- 0.314 ----- ----- ----- 0.869 RESID 14 (A): ----- 0.427 ----- ----- ----- 0.037 RESID 15 (S): ----- 0.008 ----- ----- ----- -0.744 RESID 16 (L): ----- 0.465 ----- ----- ----- -0.320 RESID 17 (G): ----- ----- ----- ----- ----- 0.613 RESID 18 (L): ----- 0.392 ----- ----- ----- -0.486 RESID 19 (L): ----- -0.521 ----- ----- ----- 0.994 RESID 20 (G): ----- ----- ----- ----- ----- -0.330 RESID 21 (K): ----- -0.537 ----- ----- ----- 0.663 RESID 22 (C): ----- 0.307 ----- ----- ----- -0.849 RESID 23 (I): ----- -0.953 ----- ----- ----- 0.599 RESID 24 (G): ----- ----- ----- ----- ----- 0.915 RESID 25 (E): ----- 0.240 ----- ----- ----- -0.036 RESID 26 (E): ----- 0.921 ----- ----- ----- -0.779 RESID 27 (C): ----- 0.242 ----- ----- ----- 1.328 RESID 28 (K): ----- 0.025 ----- ----- ----- 1.168 RESID 29 (C): ----- 0.775 ----- ----- ----- -0.523 RESID 30 (V): ----- -0.334 ----- ----- ----- 1.105 RESID 32 (Y): ----- -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: 0.485 ppm Count: 33 Average Difference: 0.008 +/- 0.493 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 29 Average Difference: -0.199 +/- 0.690 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.510 -0.123 RESID 2 (A): H 8.356 8.356 8.739 -0.383 RESID 3 (F): HA 4.656 4.656 4.830 -0.174 RESID 3 (F): H 8.035 8.035 8.021 0.014 RESID 4 (C): HA 4.392 4.392 4.034 0.358 RESID 4 (C): H 8.112 8.112 7.434 0.678 RESID 5 (N): HA 4.802 4.802 4.740 0.062 RESID 5 (N): H 8.677 8.677 8.591 0.086 RESID 6 (L): HA 3.994 3.994 4.460 -0.466 RESID 6 (L): H 8.761 8.761 8.468 0.293 RESID 7 (R): HA 4.079 4.079 4.194 -0.115 RESID 7 (R): H 8.305 8.305 8.854 -0.549 RESID 8 (R): HA 4.011 4.011 3.997 0.014 RESID 8 (R): H 7.980 7.980 7.945 0.035 RESID 9 (C): HA 4.611 4.611 4.214 0.397 RESID 9 (C): H 8.674 8.674 8.414 0.260 RESID 10 (E): HA 3.805 3.805 4.237 -0.432 RESID 10 (E): H 9.051 9.051 8.166 0.885 RESID 11 (L): HA 4.157 4.157 4.012 0.145 RESID 11 (L): H 8.200 8.200 8.277 -0.077 RESID 12 (S): HA 4.290 4.290 4.160 0.130 RESID 12 (S): H 8.477 8.477 8.480 -0.003 RESID 13 (C): HA 4.455 4.455 4.203 0.252 RESID 13 (C): H 8.429 8.429 8.067 0.362 RESID 14 (A): HA 4.609 4.609 4.253 0.356 RESID 14 (A): H 8.427 8.427 8.166 0.261 RESID 15 (S): HA 4.394 4.394 4.281 0.113 RESID 15 (S): H 7.654 7.654 8.298 -0.644 RESID 16 (L): HA 4.565 4.565 4.071 0.494 RESID 16 (L): H 7.446 7.446 7.856 -0.410 RESID 17 (G): H 8.063 8.063 7.525 0.538 RESID 18 (L): HA 4.618 4.618 4.188 0.430 RESID 18 (L): H 7.527 7.527 8.144 -0.617 RESID 19 (L): HA 4.256 4.256 4.851 -0.595 RESID 19 (L): H 8.613 8.613 7.534 1.079 RESID 20 (G): H 8.073 8.073 7.940 0.133 RESID 21 (K): HA 4.388 4.388 5.233 -0.845 RESID 21 (K): H 8.832 8.832 8.233 0.599 RESID 22 (C): HA 5.281 5.281 4.859 0.422 RESID 22 (C): H 8.214 8.214 8.734 -0.520 RESID 23 (I): HA 4.251 4.251 4.688 -0.437 RESID 23 (I): H 9.034 9.034 8.760 0.274 RESID 24 (G): H 9.006 9.006 9.111 -0.105 RESID 25 (E): HA 4.155 4.155 3.851 0.304 RESID 25 (E): H 8.818 8.818 8.470 0.348 RESID 26 (E): HA 4.531 4.531 4.468 0.063 RESID 26 (E): H 7.706 7.706 8.155 -0.449 RESID 27 (C): HA 5.037 5.037 4.683 0.354 RESID 27 (C): H 8.690 8.690 7.457 1.233 RESID 28 (K): HA 4.663 4.663 4.798 -0.135 RESID 28 (K): H 9.480 9.480 8.904 0.576 RESID 29 (C): HA 5.679 5.679 4.895 0.784 RESID 29 (C): H 8.582 8.582 9.133 -0.551 RESID 30 (V): HA 4.939 4.939 5.182 -0.243 RESID 30 (V): H 9.503 9.503 8.665 0.838 RESID 32 (Y): HA 4.243 4.243 4.465 -0.222 N HA C CA CB H RESID 3 (F): ----- -0.174 ----- ----- ----- 0.014 RESID 4 (C): ----- 0.358 ----- ----- ----- 0.678 RESID 5 (N): ----- 0.062 ----- ----- ----- 0.086 RESID 6 (L): ----- -0.466 ----- ----- ----- 0.293 RESID 7 (R): ----- -0.115 ----- ----- ----- -0.549 RESID 8 (R): ----- 0.014 ----- ----- ----- 0.035 RESID 9 (C): ----- 0.397 ----- ----- ----- 0.260 RESID 10 (E): ----- -0.432 ----- ----- ----- 0.885 RESID 11 (L): ----- 0.145 ----- ----- ----- -0.077 RESID 12 (S): ----- 0.130 ----- ----- ----- -0.003 RESID 13 (C): ----- 0.252 ----- ----- ----- 0.362 RESID 14 (A): ----- 0.356 ----- ----- ----- 0.261 RESID 15 (S): ----- 0.113 ----- ----- ----- -0.644 RESID 16 (L): ----- 0.494 ----- ----- ----- -0.410 RESID 17 (G): ----- ----- ----- ----- ----- 0.538 RESID 18 (L): ----- 0.430 ----- ----- ----- -0.617 RESID 19 (L): ----- -0.595 ----- ----- ----- 1.079 RESID 20 (G): ----- ----- ----- ----- ----- 0.133 RESID 21 (K): ----- -0.845 ----- ----- ----- 0.599 RESID 22 (C): ----- 0.422 ----- ----- ----- -0.520 RESID 23 (I): ----- -0.437 ----- ----- ----- 0.274 RESID 24 (G): ----- ----- ----- ----- ----- -0.105 RESID 25 (E): ----- 0.304 ----- ----- ----- 0.348 RESID 26 (E): ----- 0.063 ----- ----- ----- -0.449 RESID 27 (C): ----- 0.354 ----- ----- ----- 1.233 RESID 28 (K): ----- -0.135 ----- ----- ----- 0.576 RESID 29 (C): ----- 0.784 ----- ----- ----- -0.551 RESID 30 (V): ----- -0.243 ----- ----- ----- 0.838 RESID 32 (Y): ----- -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: 0.442 ppm Count: 33 Average Difference: -0.005 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 29 Average Difference: -0.144 +/- 0.527 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 3.792 0.595 RESID 2 (A): H 8.356 8.356 8.934 -0.578 RESID 3 (F): HA 4.656 4.656 3.658 0.998 RESID 3 (F): H 8.035 8.035 8.401 -0.366 RESID 4 (C): HA 4.392 4.392 4.099 0.293 RESID 4 (C): H 8.112 8.112 7.327 0.785 RESID 5 (N): HA 4.802 4.802 4.937 -0.135 RESID 5 (N): H 8.677 8.677 8.425 0.252 RESID 6 (L): HA 3.994 3.994 4.603 -0.609 RESID 6 (L): H 8.761 8.761 8.401 0.360 RESID 7 (R): HA 4.079 4.079 4.182 -0.103 RESID 7 (R): H 8.305 8.305 8.724 -0.419 RESID 8 (R): HA 4.011 4.011 4.315 -0.304 RESID 8 (R): H 7.980 7.980 8.598 -0.618 RESID 9 (C): HA 4.611 4.611 4.316 0.295 RESID 9 (C): H 8.674 8.674 8.624 0.050 RESID 10 (E): HA 3.805 3.805 4.436 -0.631 RESID 10 (E): H 9.051 9.051 8.298 0.753 RESID 11 (L): HA 4.157 4.157 3.979 0.178 RESID 11 (L): H 8.200 8.200 8.315 -0.115 RESID 12 (S): HA 4.290 4.290 4.201 0.089 RESID 12 (S): H 8.477 8.477 8.337 0.140 RESID 13 (C): HA 4.455 4.455 4.103 0.352 RESID 13 (C): H 8.429 8.429 7.690 0.739 RESID 14 (A): HA 4.609 4.609 4.243 0.366 RESID 14 (A): H 8.427 8.427 8.483 -0.056 RESID 15 (S): HA 4.394 4.394 4.405 -0.011 RESID 15 (S): H 7.654 7.654 8.713 -1.059 RESID 16 (L): HA 4.565 4.565 4.128 0.437 RESID 16 (L): H 7.446 7.446 7.856 -0.410 RESID 17 (G): H 8.063 8.063 7.582 0.481 RESID 18 (L): HA 4.618 4.618 4.166 0.452 RESID 18 (L): H 7.527 7.527 8.172 -0.645 RESID 19 (L): HA 4.256 4.256 5.141 -0.885 RESID 19 (L): H 8.613 8.613 7.639 0.974 RESID 20 (G): H 8.073 8.073 8.076 -0.003 RESID 21 (K): HA 4.388 4.388 5.085 -0.697 RESID 21 (K): H 8.832 8.832 8.248 0.584 RESID 22 (C): HA 5.281 5.281 4.831 0.450 RESID 22 (C): H 8.214 8.214 8.515 -0.301 RESID 23 (I): HA 4.251 4.251 5.110 -0.859 RESID 23 (I): H 9.034 9.034 8.459 0.575 RESID 24 (G): H 9.006 9.006 9.060 -0.054 RESID 25 (E): HA 4.155 4.155 3.893 0.262 RESID 25 (E): H 8.818 8.818 9.133 -0.315 RESID 26 (E): HA 4.531 4.531 4.580 -0.049 RESID 26 (E): H 7.706 7.706 8.341 -0.635 RESID 27 (C): HA 5.037 5.037 4.731 0.306 RESID 27 (C): H 8.690 8.690 7.706 0.984 RESID 28 (K): HA 4.663 4.663 5.140 -0.477 RESID 28 (K): H 9.480 9.480 8.839 0.641 RESID 29 (C): HA 5.679 5.679 4.919 0.760 RESID 29 (C): H 8.582 8.582 8.780 -0.198 RESID 30 (V): HA 4.939 4.939 4.879 0.060 RESID 30 (V): H 9.503 9.503 8.601 0.902 RESID 32 (Y): HA 4.243 4.243 4.715 -0.472 N HA C CA CB H RESID 3 (F): ----- 0.998 ----- ----- ----- -0.366 RESID 4 (C): ----- 0.293 ----- ----- ----- 0.785 RESID 5 (N): ----- -0.135 ----- ----- ----- 0.252 RESID 6 (L): ----- -0.609 ----- ----- ----- 0.360 RESID 7 (R): ----- -0.103 ----- ----- ----- -0.419 RESID 8 (R): ----- -0.304 ----- ----- ----- -0.618 RESID 9 (C): ----- 0.295 ----- ----- ----- 0.050 RESID 10 (E): ----- -0.631 ----- ----- ----- 0.753 RESID 11 (L): ----- 0.178 ----- ----- ----- -0.115 RESID 12 (S): ----- 0.089 ----- ----- ----- 0.140 RESID 13 (C): ----- 0.352 ----- ----- ----- 0.739 RESID 14 (A): ----- 0.366 ----- ----- ----- -0.056 RESID 15 (S): ----- -0.011 ----- ----- ----- -1.059 RESID 16 (L): ----- 0.437 ----- ----- ----- -0.410 RESID 17 (G): ----- ----- ----- ----- ----- 0.481 RESID 18 (L): ----- 0.452 ----- ----- ----- -0.645 RESID 19 (L): ----- -0.885 ----- ----- ----- 0.974 RESID 20 (G): ----- ----- ----- ----- ----- -0.003 RESID 21 (K): ----- -0.697 ----- ----- ----- 0.584 RESID 22 (C): ----- 0.450 ----- ----- ----- -0.301 RESID 23 (I): ----- -0.859 ----- ----- ----- 0.575 RESID 24 (G): ----- ----- ----- ----- ----- -0.054 RESID 25 (E): ----- 0.262 ----- ----- ----- -0.315 RESID 26 (E): ----- -0.049 ----- ----- ----- -0.635 RESID 27 (C): ----- 0.306 ----- ----- ----- 0.984 RESID 28 (K): ----- -0.477 ----- ----- ----- 0.641 RESID 29 (C): ----- 0.760 ----- ----- ----- -0.198 RESID 30 (V): ----- 0.060 ----- ----- ----- 0.902 RESID 32 (Y): ----- -0.472 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.530 ppm Count: 33 Average Difference: 0.013 +/- 0.538 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 29 Average Difference: -0.084 +/- 0.572 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.504 -0.117 RESID 2 (A): H 8.356 8.356 8.642 -0.286 RESID 3 (F): HA 4.656 4.656 4.841 -0.185 RESID 3 (F): H 8.035 8.035 7.524 0.511 RESID 4 (C): HA 4.392 4.392 4.716 -0.324 RESID 4 (C): H 8.112 8.112 8.244 -0.132 RESID 5 (N): HA 4.802 4.802 4.917 -0.115 RESID 5 (N): H 8.677 8.677 8.277 0.400 RESID 6 (L): HA 3.994 3.994 4.189 -0.195 RESID 6 (L): H 8.761 8.761 8.279 0.482 RESID 7 (R): HA 4.079 4.079 4.053 0.026 RESID 7 (R): H 8.305 8.305 8.448 -0.143 RESID 8 (R): HA 4.011 4.011 4.303 -0.292 RESID 8 (R): H 7.980 7.980 8.461 -0.481 RESID 9 (C): HA 4.611 4.611 4.276 0.335 RESID 9 (C): H 8.674 8.674 8.541 0.133 RESID 10 (E): HA 3.805 3.805 4.601 -0.796 RESID 10 (E): H 9.051 9.051 8.051 1.000 RESID 11 (L): HA 4.157 4.157 4.040 0.117 RESID 11 (L): H 8.200 8.200 7.976 0.224 RESID 12 (S): HA 4.290 4.290 4.332 -0.042 RESID 12 (S): H 8.477 8.477 8.226 0.251 RESID 13 (C): HA 4.455 4.455 4.263 0.192 RESID 13 (C): H 8.429 8.429 7.934 0.495 RESID 14 (A): HA 4.609 4.609 4.190 0.419 RESID 14 (A): H 8.427 8.427 8.442 -0.015 RESID 15 (S): HA 4.394 4.394 4.344 0.050 RESID 15 (S): H 7.654 7.654 8.492 -0.838 RESID 16 (L): HA 4.565 4.565 4.170 0.395 RESID 16 (L): H 7.446 7.446 7.796 -0.350 RESID 17 (G): H 8.063 8.063 7.729 0.334 RESID 18 (L): HA 4.618 4.618 4.145 0.473 RESID 18 (L): H 7.527 7.527 8.069 -0.542 RESID 19 (L): HA 4.256 4.256 4.838 -0.582 RESID 19 (L): H 8.613 8.613 7.472 1.141 RESID 20 (G): H 8.073 8.073 8.043 0.030 RESID 21 (K): HA 4.388 4.388 5.156 -0.768 RESID 21 (K): H 8.832 8.832 8.152 0.680 RESID 22 (C): HA 5.281 5.281 4.888 0.393 RESID 22 (C): H 8.214 8.214 8.607 -0.393 RESID 23 (I): HA 4.251 4.251 5.100 -0.849 RESID 23 (I): H 9.034 9.034 8.650 0.384 RESID 24 (G): H 9.006 9.006 9.142 -0.136 RESID 25 (E): HA 4.155 4.155 4.292 -0.137 RESID 25 (E): H 8.818 8.818 8.504 0.314 RESID 26 (E): HA 4.531 4.531 3.899 0.632 RESID 26 (E): H 7.706 7.706 8.171 -0.465 RESID 27 (C): HA 5.037 5.037 4.586 0.451 RESID 27 (C): H 8.690 8.690 7.483 1.207 RESID 28 (K): HA 4.663 4.663 5.174 -0.511 RESID 28 (K): H 9.480 9.480 8.583 0.897 RESID 29 (C): HA 5.679 5.679 4.927 0.752 RESID 29 (C): H 8.582 8.582 8.839 -0.257 RESID 30 (V): HA 4.939 4.939 5.115 -0.176 RESID 30 (V): H 9.503 9.503 8.667 0.836 RESID 32 (Y): HA 4.243 4.243 4.522 -0.279 N HA C CA CB H RESID 3 (F): ----- -0.185 ----- ----- ----- 0.511 RESID 4 (C): ----- -0.324 ----- ----- ----- -0.132 RESID 5 (N): ----- -0.115 ----- ----- ----- 0.400 RESID 6 (L): ----- -0.195 ----- ----- ----- 0.482 RESID 7 (R): ----- 0.026 ----- ----- ----- -0.143 RESID 8 (R): ----- -0.292 ----- ----- ----- -0.481 RESID 9 (C): ----- 0.335 ----- ----- ----- 0.133 RESID 10 (E): ----- -0.796 ----- ----- ----- 1.000 RESID 11 (L): ----- 0.117 ----- ----- ----- 0.224 RESID 12 (S): ----- -0.042 ----- ----- ----- 0.251 RESID 13 (C): ----- 0.192 ----- ----- ----- 0.495 RESID 14 (A): ----- 0.419 ----- ----- ----- -0.015 RESID 15 (S): ----- 0.050 ----- ----- ----- -0.838 RESID 16 (L): ----- 0.395 ----- ----- ----- -0.350 RESID 17 (G): ----- ----- ----- ----- ----- 0.334 RESID 18 (L): ----- 0.473 ----- ----- ----- -0.542 RESID 19 (L): ----- -0.582 ----- ----- ----- 1.141 RESID 20 (G): ----- ----- ----- ----- ----- 0.030 RESID 21 (K): ----- -0.768 ----- ----- ----- 0.680 RESID 22 (C): ----- 0.393 ----- ----- ----- -0.393 RESID 23 (I): ----- -0.849 ----- ----- ----- 0.384 RESID 24 (G): ----- ----- ----- ----- ----- -0.136 RESID 25 (E): ----- -0.137 ----- ----- ----- 0.314 RESID 26 (E): ----- 0.632 ----- ----- ----- -0.465 RESID 27 (C): ----- 0.451 ----- ----- ----- 1.207 RESID 28 (K): ----- -0.511 ----- ----- ----- 0.897 RESID 29 (C): ----- 0.752 ----- ----- ----- -0.257 RESID 30 (V): ----- -0.176 ----- ----- ----- 0.836 RESID 32 (Y): ----- -0.279 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 33 Average Difference: 0.084 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 29 Average Difference: -0.182 +/- 0.537 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 3.982 0.405 RESID 2 (A): H 8.356 8.356 8.189 0.167 RESID 3 (F): HA 4.656 4.656 4.510 0.146 RESID 3 (F): H 8.035 8.035 8.330 -0.295 RESID 4 (C): HA 4.392 4.392 4.049 0.343 RESID 4 (C): H 8.112 8.112 7.142 0.970 RESID 5 (N): HA 4.802 4.802 4.672 0.130 RESID 5 (N): H 8.677 8.677 8.194 0.483 RESID 6 (L): HA 3.994 3.994 4.609 -0.615 RESID 6 (L): H 8.761 8.761 7.869 0.892 RESID 7 (R): HA 4.079 4.079 4.257 -0.178 RESID 7 (R): H 8.305 8.305 8.483 -0.178 RESID 8 (R): HA 4.011 4.011 3.982 0.029 RESID 8 (R): H 7.980 7.980 8.690 -0.710 RESID 9 (C): HA 4.611 4.611 4.266 0.345 RESID 9 (C): H 8.674 8.674 8.509 0.165 RESID 10 (E): HA 3.805 3.805 4.387 -0.582 RESID 10 (E): H 9.051 9.051 8.564 0.487 RESID 11 (L): HA 4.157 4.157 4.034 0.123 RESID 11 (L): H 8.200 8.200 8.294 -0.094 RESID 12 (S): HA 4.290 4.290 4.184 0.106 RESID 12 (S): H 8.477 8.477 8.632 -0.155 RESID 13 (C): HA 4.455 4.455 4.227 0.228 RESID 13 (C): H 8.429 8.429 7.807 0.622 RESID 14 (A): HA 4.609 4.609 4.342 0.267 RESID 14 (A): H 8.427 8.427 8.361 0.066 RESID 15 (S): HA 4.394 4.394 4.348 0.046 RESID 15 (S): H 7.654 7.654 8.078 -0.424 RESID 16 (L): HA 4.565 4.565 4.125 0.440 RESID 16 (L): H 7.446 7.446 7.758 -0.312 RESID 17 (G): H 8.063 8.063 7.658 0.405 RESID 18 (L): HA 4.618 4.618 4.156 0.462 RESID 18 (L): H 7.527 7.527 8.143 -0.616 RESID 19 (L): HA 4.256 4.256 4.832 -0.576 RESID 19 (L): H 8.613 8.613 7.584 1.029 RESID 20 (G): H 8.073 8.073 8.100 -0.027 RESID 21 (K): HA 4.388 4.388 5.087 -0.699 RESID 21 (K): H 8.832 8.832 8.182 0.650 RESID 22 (C): HA 5.281 5.281 4.740 0.541 RESID 22 (C): H 8.214 8.214 8.794 -0.580 RESID 23 (I): HA 4.251 4.251 4.818 -0.567 RESID 23 (I): H 9.034 9.034 8.595 0.439 RESID 24 (G): H 9.006 9.006 9.153 -0.147 RESID 25 (E): HA 4.155 4.155 3.871 0.284 RESID 25 (E): H 8.818 8.818 8.791 0.027 RESID 26 (E): HA 4.531 4.531 4.545 -0.014 RESID 26 (E): H 7.706 7.706 8.100 -0.394 RESID 27 (C): HA 5.037 5.037 4.741 0.296 RESID 27 (C): H 8.690 8.690 7.986 0.704 RESID 28 (K): HA 4.663 4.663 4.945 -0.282 RESID 28 (K): H 9.480 9.480 9.034 0.446 RESID 29 (C): HA 5.679 5.679 4.905 0.774 RESID 29 (C): H 8.582 8.582 8.931 -0.349 RESID 30 (V): HA 4.939 4.939 4.875 0.064 RESID 30 (V): H 9.503 9.503 8.737 0.766 RESID 32 (Y): HA 4.243 4.243 4.468 -0.225 N HA C CA CB H RESID 3 (F): ----- 0.146 ----- ----- ----- -0.295 RESID 4 (C): ----- 0.343 ----- ----- ----- 0.970 RESID 5 (N): ----- 0.130 ----- ----- ----- 0.483 RESID 6 (L): ----- -0.615 ----- ----- ----- 0.892 RESID 7 (R): ----- -0.178 ----- ----- ----- -0.178 RESID 8 (R): ----- 0.029 ----- ----- ----- -0.710 RESID 9 (C): ----- 0.345 ----- ----- ----- 0.165 RESID 10 (E): ----- -0.582 ----- ----- ----- 0.487 RESID 11 (L): ----- 0.123 ----- ----- ----- -0.094 RESID 12 (S): ----- 0.106 ----- ----- ----- -0.155 RESID 13 (C): ----- 0.228 ----- ----- ----- 0.622 RESID 14 (A): ----- 0.267 ----- ----- ----- 0.066 RESID 15 (S): ----- 0.046 ----- ----- ----- -0.424 RESID 16 (L): ----- 0.440 ----- ----- ----- -0.312 RESID 17 (G): ----- ----- ----- ----- ----- 0.405 RESID 18 (L): ----- 0.462 ----- ----- ----- -0.616 RESID 19 (L): ----- -0.576 ----- ----- ----- 1.029 RESID 20 (G): ----- ----- ----- ----- ----- -0.027 RESID 21 (K): ----- -0.699 ----- ----- ----- 0.650 RESID 22 (C): ----- 0.541 ----- ----- ----- -0.580 RESID 23 (I): ----- -0.567 ----- ----- ----- 0.439 RESID 24 (G): ----- ----- ----- ----- ----- -0.147 RESID 25 (E): ----- 0.284 ----- ----- ----- 0.027 RESID 26 (E): ----- -0.014 ----- ----- ----- -0.394 RESID 27 (C): ----- 0.296 ----- ----- ----- 0.704 RESID 28 (K): ----- -0.282 ----- ----- ----- 0.446 RESID 29 (C): ----- 0.774 ----- ----- ----- -0.349 RESID 30 (V): ----- 0.064 ----- ----- ----- 0.766 RESID 32 (Y): ----- -0.225 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 33 Average Difference: 0.009 +/- 0.471 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 29 Average Difference: -0.139 +/- 0.506 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.530 -0.143 RESID 2 (A): H 8.356 8.356 8.827 -0.471 RESID 3 (F): HA 4.656 4.656 4.770 -0.114 RESID 3 (F): H 8.035 8.035 8.661 -0.626 RESID 4 (C): HA 4.392 4.392 4.814 -0.422 RESID 4 (C): H 8.112 8.112 8.379 -0.267 RESID 5 (N): HA 4.802 4.802 4.702 0.100 RESID 5 (N): H 8.677 8.677 8.235 0.442 RESID 6 (L): HA 3.994 3.994 4.449 -0.455 RESID 6 (L): H 8.761 8.761 8.339 0.422 RESID 7 (R): HA 4.079 4.079 4.110 -0.031 RESID 7 (R): H 8.305 8.305 8.657 -0.352 RESID 8 (R): HA 4.011 4.011 4.251 -0.240 RESID 8 (R): H 7.980 7.980 8.184 -0.204 RESID 9 (C): HA 4.611 4.611 4.348 0.263 RESID 9 (C): H 8.674 8.674 8.155 0.519 RESID 10 (E): HA 3.805 3.805 4.365 -0.560 RESID 10 (E): H 9.051 9.051 7.858 1.193 RESID 11 (L): HA 4.157 4.157 4.077 0.080 RESID 11 (L): H 8.200 8.200 8.163 0.037 RESID 12 (S): HA 4.290 4.290 4.424 -0.134 RESID 12 (S): H 8.477 8.477 7.995 0.482 RESID 13 (C): HA 4.455 4.455 4.227 0.228 RESID 13 (C): H 8.429 8.429 7.480 0.949 RESID 14 (A): HA 4.609 4.609 4.345 0.264 RESID 14 (A): H 8.427 8.427 8.181 0.246 RESID 15 (S): HA 4.394 4.394 4.433 -0.039 RESID 15 (S): H 7.654 7.654 8.153 -0.499 RESID 16 (L): HA 4.565 4.565 4.119 0.446 RESID 16 (L): H 7.446 7.446 7.870 -0.424 RESID 17 (G): H 8.063 8.063 7.728 0.335 RESID 18 (L): HA 4.618 4.618 4.184 0.434 RESID 18 (L): H 7.527 7.527 7.879 -0.352 RESID 19 (L): HA 4.256 4.256 5.228 -0.972 RESID 19 (L): H 8.613 8.613 7.649 0.964 RESID 20 (G): H 8.073 8.073 8.576 -0.503 RESID 21 (K): HA 4.388 4.388 5.131 -0.743 RESID 21 (K): H 8.832 8.832 8.416 0.416 RESID 22 (C): HA 5.281 5.281 5.099 0.182 RESID 22 (C): H 8.214 8.214 8.929 -0.715 RESID 23 (I): HA 4.251 4.251 5.218 -0.967 RESID 23 (I): H 9.034 9.034 8.454 0.580 RESID 24 (G): H 9.006 9.006 8.560 0.446 RESID 25 (E): HA 4.155 4.155 3.844 0.311 RESID 25 (E): H 8.818 8.818 8.973 -0.155 RESID 26 (E): HA 4.531 4.531 4.588 -0.057 RESID 26 (E): H 7.706 7.706 8.226 -0.520 RESID 27 (C): HA 5.037 5.037 4.773 0.264 RESID 27 (C): H 8.690 8.690 8.101 0.589 RESID 28 (K): HA 4.663 4.663 4.584 0.079 RESID 28 (K): H 9.480 9.480 8.962 0.518 RESID 29 (C): HA 5.679 5.679 4.888 0.791 RESID 29 (C): H 8.582 8.582 9.025 -0.443 RESID 30 (V): HA 4.939 4.939 4.722 0.217 RESID 30 (V): H 9.503 9.503 8.776 0.727 RESID 32 (Y): HA 4.243 4.243 4.591 -0.348 N HA C CA CB H RESID 3 (F): ----- -0.114 ----- ----- ----- -0.626 RESID 4 (C): ----- -0.422 ----- ----- ----- -0.267 RESID 5 (N): ----- 0.100 ----- ----- ----- 0.442 RESID 6 (L): ----- -0.455 ----- ----- ----- 0.422 RESID 7 (R): ----- -0.031 ----- ----- ----- -0.352 RESID 8 (R): ----- -0.240 ----- ----- ----- -0.204 RESID 9 (C): ----- 0.263 ----- ----- ----- 0.519 RESID 10 (E): ----- -0.560 ----- ----- ----- 1.193 RESID 11 (L): ----- 0.080 ----- ----- ----- 0.037 RESID 12 (S): ----- -0.134 ----- ----- ----- 0.482 RESID 13 (C): ----- 0.228 ----- ----- ----- 0.949 RESID 14 (A): ----- 0.264 ----- ----- ----- 0.246 RESID 15 (S): ----- -0.039 ----- ----- ----- -0.499 RESID 16 (L): ----- 0.446 ----- ----- ----- -0.424 RESID 17 (G): ----- ----- ----- ----- ----- 0.335 RESID 18 (L): ----- 0.434 ----- ----- ----- -0.352 RESID 19 (L): ----- -0.972 ----- ----- ----- 0.964 RESID 20 (G): ----- ----- ----- ----- ----- -0.503 RESID 21 (K): ----- -0.743 ----- ----- ----- 0.416 RESID 22 (C): ----- 0.182 ----- ----- ----- -0.715 RESID 23 (I): ----- -0.967 ----- ----- ----- 0.580 RESID 24 (G): ----- ----- ----- ----- ----- 0.446 RESID 25 (E): ----- 0.311 ----- ----- ----- -0.155 RESID 26 (E): ----- -0.057 ----- ----- ----- -0.520 RESID 27 (C): ----- 0.264 ----- ----- ----- 0.589 RESID 28 (K): ----- 0.079 ----- ----- ----- 0.518 RESID 29 (C): ----- 0.791 ----- ----- ----- -0.443 RESID 30 (V): ----- 0.217 ----- ----- ----- 0.727 RESID 32 (Y): ----- -0.348 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 33 Average Difference: 0.106 +/- 0.503 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 29 Average Difference: -0.115 +/- 0.549 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.326 0.061 RESID 2 (A): H 8.356 8.356 8.398 -0.042 RESID 3 (F): HA 4.656 4.656 4.447 0.208 RESID 3 (F): H 8.035 8.035 8.755 -0.720 RESID 4 (C): HA 4.392 4.392 4.599 -0.207 RESID 4 (C): H 8.112 8.112 7.459 0.653 RESID 5 (N): HA 4.802 4.802 4.754 0.048 RESID 5 (N): H 8.677 8.677 8.119 0.558 RESID 6 (L): HA 3.994 3.994 4.267 -0.273 RESID 6 (L): H 8.761 8.761 7.235 1.526 RESID 7 (R): HA 4.079 4.079 4.033 0.046 RESID 7 (R): H 8.305 8.305 8.862 -0.557 RESID 8 (R): HA 4.011 4.011 4.157 -0.146 RESID 8 (R): H 7.980 7.980 7.782 0.198 RESID 9 (C): HA 4.611 4.611 4.091 0.520 RESID 9 (C): H 8.674 8.674 8.333 0.341 RESID 10 (E): HA 3.805 3.805 4.161 -0.356 RESID 10 (E): H 9.051 9.051 7.866 1.185 RESID 11 (L): HA 4.157 4.157 4.007 0.150 RESID 11 (L): H 8.200 8.200 8.147 0.053 RESID 12 (S): HA 4.290 4.290 4.199 0.091 RESID 12 (S): H 8.477 8.477 8.644 -0.167 RESID 13 (C): HA 4.455 4.455 4.293 0.162 RESID 13 (C): H 8.429 8.429 7.698 0.731 RESID 14 (A): HA 4.609 4.609 4.250 0.359 RESID 14 (A): H 8.427 8.427 8.280 0.147 RESID 15 (S): HA 4.394 4.394 4.363 0.031 RESID 15 (S): H 7.654 7.654 8.556 -0.903 RESID 16 (L): HA 4.565 4.565 4.142 0.423 RESID 16 (L): H 7.446 7.446 7.833 -0.387 RESID 17 (G): H 8.063 8.063 7.742 0.321 RESID 18 (L): HA 4.618 4.618 4.233 0.385 RESID 18 (L): H 7.527 7.527 8.030 -0.503 RESID 19 (L): HA 4.256 4.256 4.840 -0.584 RESID 19 (L): H 8.613 8.613 7.509 1.104 RESID 20 (G): H 8.073 8.073 8.046 0.027 RESID 21 (K): HA 4.388 4.388 5.115 -0.727 RESID 21 (K): H 8.832 8.832 8.150 0.682 RESID 22 (C): HA 5.281 5.281 4.850 0.431 RESID 22 (C): H 8.214 8.214 8.970 -0.756 RESID 23 (I): HA 4.251 4.251 4.756 -0.505 RESID 23 (I): H 9.034 9.034 8.791 0.243 RESID 24 (G): H 9.006 9.006 9.068 -0.062 RESID 25 (E): HA 4.155 4.155 4.081 0.074 RESID 25 (E): H 8.818 8.818 8.004 0.814 RESID 26 (E): HA 4.531 4.531 3.838 0.693 RESID 26 (E): H 7.706 7.706 8.876 -1.170 RESID 27 (C): HA 5.037 5.037 4.578 0.459 RESID 27 (C): H 8.690 8.690 8.010 0.680 RESID 28 (K): HA 4.663 4.663 5.026 -0.363 RESID 28 (K): H 9.480 9.480 8.605 0.875 RESID 29 (C): HA 5.679 5.679 4.878 0.801 RESID 29 (C): H 8.582 8.582 8.916 -0.334 RESID 30 (V): HA 4.939 4.939 4.867 0.072 RESID 30 (V): H 9.503 9.503 8.738 0.765 RESID 32 (Y): HA 4.243 4.243 4.443 -0.200 N HA C CA CB H RESID 3 (F): ----- 0.208 ----- ----- ----- -0.720 RESID 4 (C): ----- -0.207 ----- ----- ----- 0.653 RESID 5 (N): ----- 0.048 ----- ----- ----- 0.558 RESID 6 (L): ----- -0.273 ----- ----- ----- 1.526 RESID 7 (R): ----- 0.046 ----- ----- ----- -0.557 RESID 8 (R): ----- -0.146 ----- ----- ----- 0.198 RESID 9 (C): ----- 0.520 ----- ----- ----- 0.341 RESID 10 (E): ----- -0.356 ----- ----- ----- 1.185 RESID 11 (L): ----- 0.150 ----- ----- ----- 0.053 RESID 12 (S): ----- 0.091 ----- ----- ----- -0.167 RESID 13 (C): ----- 0.162 ----- ----- ----- 0.731 RESID 14 (A): ----- 0.359 ----- ----- ----- 0.147 RESID 15 (S): ----- 0.031 ----- ----- ----- -0.903 RESID 16 (L): ----- 0.423 ----- ----- ----- -0.387 RESID 17 (G): ----- ----- ----- ----- ----- 0.321 RESID 18 (L): ----- 0.385 ----- ----- ----- -0.503 RESID 19 (L): ----- -0.584 ----- ----- ----- 1.104 RESID 20 (G): ----- ----- ----- ----- ----- 0.027 RESID 21 (K): ----- -0.727 ----- ----- ----- 0.682 RESID 22 (C): ----- 0.431 ----- ----- ----- -0.756 RESID 23 (I): ----- -0.505 ----- ----- ----- 0.243 RESID 24 (G): ----- ----- ----- ----- ----- -0.062 RESID 25 (E): ----- 0.074 ----- ----- ----- 0.814 RESID 26 (E): ----- 0.693 ----- ----- ----- -1.170 RESID 27 (C): ----- 0.459 ----- ----- ----- 0.680 RESID 28 (K): ----- -0.363 ----- ----- ----- 0.875 RESID 29 (C): ----- 0.801 ----- ----- ----- -0.334 RESID 30 (V): ----- 0.072 ----- ----- ----- 0.765 RESID 32 (Y): ----- -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: 0.460 ppm Count: 33 Average Difference: -0.015 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 29 Average Difference: -0.183 +/- 0.673 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 3.543 0.844 RESID 2 (A): H 8.356 8.356 8.952 -0.596 RESID 3 (F): HA 4.656 4.656 4.545 0.111 RESID 3 (F): H 8.035 8.035 7.920 0.115 RESID 4 (C): HA 4.392 4.392 4.228 0.164 RESID 4 (C): H 8.112 8.112 7.178 0.934 RESID 5 (N): HA 4.802 4.802 4.680 0.122 RESID 5 (N): H 8.677 8.677 8.288 0.389 RESID 6 (L): HA 3.994 3.994 4.348 -0.354 RESID 6 (L): H 8.761 8.761 7.986 0.775 RESID 7 (R): HA 4.079 4.079 4.229 -0.150 RESID 7 (R): H 8.305 8.305 8.675 -0.370 RESID 8 (R): HA 4.011 4.011 4.024 -0.013 RESID 8 (R): H 7.980 7.980 7.768 0.212 RESID 9 (C): HA 4.611 4.611 4.284 0.327 RESID 9 (C): H 8.674 8.674 8.652 0.022 RESID 10 (E): HA 3.805 3.805 4.344 -0.539 RESID 10 (E): H 9.051 9.051 8.196 0.855 RESID 11 (L): HA 4.157 4.157 4.065 0.092 RESID 11 (L): H 8.200 8.200 8.225 -0.025 RESID 12 (S): HA 4.290 4.290 4.234 0.056 RESID 12 (S): H 8.477 8.477 8.552 -0.075 RESID 13 (C): HA 4.455 4.455 4.324 0.131 RESID 13 (C): H 8.429 8.429 7.978 0.451 RESID 14 (A): HA 4.609 4.609 4.214 0.395 RESID 14 (A): H 8.427 8.427 8.534 -0.107 RESID 15 (S): HA 4.394 4.394 4.280 0.114 RESID 15 (S): H 7.654 7.654 7.974 -0.320 RESID 16 (L): HA 4.565 4.565 4.126 0.439 RESID 16 (L): H 7.446 7.446 7.592 -0.146 RESID 17 (G): H 8.063 8.063 7.663 0.400 RESID 18 (L): HA 4.618 4.618 4.205 0.413 RESID 18 (L): H 7.527 7.527 7.998 -0.471 RESID 19 (L): HA 4.256 4.256 4.837 -0.581 RESID 19 (L): H 8.613 8.613 7.586 1.027 RESID 20 (G): H 8.073 8.073 8.277 -0.204 RESID 21 (K): HA 4.388 4.388 5.030 -0.642 RESID 21 (K): H 8.832 8.832 8.337 0.495 RESID 22 (C): HA 5.281 5.281 4.948 0.333 RESID 22 (C): H 8.214 8.214 8.792 -0.578 RESID 23 (I): HA 4.251 4.251 5.050 -0.799 RESID 23 (I): H 9.034 9.034 8.645 0.389 RESID 24 (G): H 9.006 9.006 9.012 -0.006 RESID 25 (E): HA 4.155 4.155 3.989 0.166 RESID 25 (E): H 8.818 8.818 8.831 -0.013 RESID 26 (E): HA 4.531 4.531 3.869 0.662 RESID 26 (E): H 7.706 7.706 8.769 -1.063 RESID 27 (C): HA 5.037 5.037 4.454 0.583 RESID 27 (C): H 8.690 8.690 7.337 1.353 RESID 28 (K): HA 4.663 4.663 5.017 -0.354 RESID 28 (K): H 9.480 9.480 8.726 0.754 RESID 29 (C): HA 5.679 5.679 4.914 0.765 RESID 29 (C): H 8.582 8.582 9.010 -0.428 RESID 30 (V): HA 4.939 4.939 4.737 0.202 RESID 30 (V): H 9.503 9.503 8.761 0.742 RESID 32 (Y): HA 4.243 4.243 4.560 -0.317 N HA C CA CB H RESID 3 (F): ----- 0.111 ----- ----- ----- 0.115 RESID 4 (C): ----- 0.164 ----- ----- ----- 0.934 RESID 5 (N): ----- 0.122 ----- ----- ----- 0.389 RESID 6 (L): ----- -0.354 ----- ----- ----- 0.775 RESID 7 (R): ----- -0.150 ----- ----- ----- -0.370 RESID 8 (R): ----- -0.013 ----- ----- ----- 0.212 RESID 9 (C): ----- 0.327 ----- ----- ----- 0.022 RESID 10 (E): ----- -0.539 ----- ----- ----- 0.855 RESID 11 (L): ----- 0.092 ----- ----- ----- -0.025 RESID 12 (S): ----- 0.056 ----- ----- ----- -0.075 RESID 13 (C): ----- 0.131 ----- ----- ----- 0.451 RESID 14 (A): ----- 0.395 ----- ----- ----- -0.107 RESID 15 (S): ----- 0.114 ----- ----- ----- -0.320 RESID 16 (L): ----- 0.439 ----- ----- ----- -0.146 RESID 17 (G): ----- ----- ----- ----- ----- 0.400 RESID 18 (L): ----- 0.413 ----- ----- ----- -0.471 RESID 19 (L): ----- -0.581 ----- ----- ----- 1.027 RESID 20 (G): ----- ----- ----- ----- ----- -0.204 RESID 21 (K): ----- -0.642 ----- ----- ----- 0.495 RESID 22 (C): ----- 0.333 ----- ----- ----- -0.578 RESID 23 (I): ----- -0.799 ----- ----- ----- 0.389 RESID 24 (G): ----- ----- ----- ----- ----- -0.006 RESID 25 (E): ----- 0.166 ----- ----- ----- -0.013 RESID 26 (E): ----- 0.662 ----- ----- ----- -1.063 RESID 27 (C): ----- 0.583 ----- ----- ----- 1.353 RESID 28 (K): ----- -0.354 ----- ----- ----- 0.754 RESID 29 (C): ----- 0.765 ----- ----- ----- -0.428 RESID 30 (V): ----- 0.202 ----- ----- ----- 0.742 RESID 32 (Y): ----- -0.317 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 33 Average Difference: -0.032 +/- 0.492 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 29 Average Difference: -0.156 +/- 0.568 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.439 -0.052 RESID 2 (A): H 8.356 8.356 8.680 -0.324 RESID 3 (F): HA 4.656 4.656 4.570 0.086 RESID 3 (F): H 8.035 8.035 7.909 0.126 RESID 4 (C): HA 4.392 4.392 4.152 0.240 RESID 4 (C): H 8.112 8.112 7.759 0.353 RESID 5 (N): HA 4.802 4.802 4.635 0.167 RESID 5 (N): H 8.677 8.677 8.452 0.225 RESID 6 (L): HA 3.994 3.994 4.366 -0.372 RESID 6 (L): H 8.761 8.761 8.064 0.697 RESID 7 (R): HA 4.079 4.079 4.152 -0.073 RESID 7 (R): H 8.305 8.305 8.752 -0.447 RESID 8 (R): HA 4.011 4.011 3.947 0.064 RESID 8 (R): H 7.980 7.980 7.966 0.014 RESID 9 (C): HA 4.611 4.611 4.228 0.383 RESID 9 (C): H 8.674 8.674 8.170 0.504 RESID 10 (E): HA 3.805 3.805 4.194 -0.389 RESID 10 (E): H 9.051 9.051 8.192 0.859 RESID 11 (L): HA 4.157 4.157 4.119 0.038 RESID 11 (L): H 8.200 8.200 8.366 -0.166 RESID 12 (S): HA 4.290 4.290 4.483 -0.193 RESID 12 (S): H 8.477 8.477 8.387 0.090 RESID 13 (C): HA 4.455 4.455 4.317 0.138 RESID 13 (C): H 8.429 8.429 7.545 0.884 RESID 14 (A): HA 4.609 4.609 4.249 0.360 RESID 14 (A): H 8.427 8.427 8.409 0.018 RESID 15 (S): HA 4.394 4.394 4.366 0.028 RESID 15 (S): H 7.654 7.654 8.165 -0.511 RESID 16 (L): HA 4.565 4.565 4.164 0.401 RESID 16 (L): H 7.446 7.446 7.922 -0.476 RESID 17 (G): H 8.063 8.063 7.514 0.549 RESID 18 (L): HA 4.618 4.618 4.235 0.383 RESID 18 (L): H 7.527 7.527 7.979 -0.452 RESID 19 (L): HA 4.256 4.256 5.230 -0.974 RESID 19 (L): H 8.613 8.613 7.705 0.908 RESID 20 (G): H 8.073 8.073 8.190 -0.117 RESID 21 (K): HA 4.388 4.388 5.217 -0.829 RESID 21 (K): H 8.832 8.832 8.467 0.365 RESID 22 (C): HA 5.281 5.281 4.873 0.408 RESID 22 (C): H 8.214 8.214 8.545 -0.331 RESID 23 (I): HA 4.251 4.251 4.791 -0.540 RESID 23 (I): H 9.034 9.034 8.722 0.312 RESID 24 (G): H 9.006 9.006 9.181 -0.175 RESID 25 (E): HA 4.155 4.155 4.234 -0.079 RESID 25 (E): H 8.818 8.818 7.669 1.149 RESID 26 (E): HA 4.531 4.531 4.522 0.009 RESID 26 (E): H 7.706 7.706 8.326 -0.620 RESID 27 (C): HA 5.037 5.037 4.640 0.397 RESID 27 (C): H 8.690 8.690 7.814 0.876 RESID 28 (K): HA 4.663 4.663 5.041 -0.378 RESID 28 (K): H 9.480 9.480 8.610 0.870 RESID 29 (C): HA 5.679 5.679 4.904 0.775 RESID 29 (C): H 8.582 8.582 9.067 -0.485 RESID 30 (V): HA 4.939 4.939 4.833 0.106 RESID 30 (V): H 9.503 9.503 8.773 0.730 RESID 32 (Y): HA 4.243 4.243 4.490 -0.247 N HA C CA CB H RESID 3 (F): ----- 0.086 ----- ----- ----- 0.126 RESID 4 (C): ----- 0.240 ----- ----- ----- 0.353 RESID 5 (N): ----- 0.167 ----- ----- ----- 0.225 RESID 6 (L): ----- -0.372 ----- ----- ----- 0.697 RESID 7 (R): ----- -0.073 ----- ----- ----- -0.447 RESID 8 (R): ----- 0.064 ----- ----- ----- 0.014 RESID 9 (C): ----- 0.383 ----- ----- ----- 0.504 RESID 10 (E): ----- -0.389 ----- ----- ----- 0.859 RESID 11 (L): ----- 0.038 ----- ----- ----- -0.166 RESID 12 (S): ----- -0.193 ----- ----- ----- 0.090 RESID 13 (C): ----- 0.138 ----- ----- ----- 0.884 RESID 14 (A): ----- 0.360 ----- ----- ----- 0.018 RESID 15 (S): ----- 0.028 ----- ----- ----- -0.511 RESID 16 (L): ----- 0.401 ----- ----- ----- -0.476 RESID 17 (G): ----- ----- ----- ----- ----- 0.549 RESID 18 (L): ----- 0.383 ----- ----- ----- -0.452 RESID 19 (L): ----- -0.974 ----- ----- ----- 0.908 RESID 20 (G): ----- ----- ----- ----- ----- -0.117 RESID 21 (K): ----- -0.829 ----- ----- ----- 0.365 RESID 22 (C): ----- 0.408 ----- ----- ----- -0.331 RESID 23 (I): ----- -0.540 ----- ----- ----- 0.312 RESID 24 (G): ----- ----- ----- ----- ----- -0.175 RESID 25 (E): ----- -0.079 ----- ----- ----- 1.149 RESID 26 (E): ----- 0.009 ----- ----- ----- -0.620 RESID 27 (C): ----- 0.397 ----- ----- ----- 0.876 RESID 28 (K): ----- -0.378 ----- ----- ----- 0.870 RESID 29 (C): ----- 0.775 ----- ----- ----- -0.485 RESID 30 (V): ----- 0.106 ----- ----- ----- 0.730 RESID 32 (Y): ----- -0.247 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 33 Average Difference: 0.029 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 29 Average Difference: -0.187 +/- 0.534 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.387 4.387 4.474 -0.087 RESID 2 (A): H 8.356 8.356 9.165 -0.809 RESID 3 (F): HA 4.656 4.656 4.389 0.267 RESID 3 (F): H 8.035 8.035 8.393 -0.358 RESID 4 (C): HA 4.392 4.392 3.962 0.430 RESID 4 (C): H 8.112 8.112 8.658 -0.546 RESID 5 (N): HA 4.802 4.802 4.277 0.525 RESID 5 (N): H 8.677 8.677 8.204 0.473 RESID 6 (L): HA 3.994 3.994 4.419 -0.425 RESID 6 (L): H 8.761 8.761 8.301 0.460 RESID 7 (R): HA 4.079 4.079 4.085 -0.006 RESID 7 (R): H 8.305 8.305 8.922 -0.617 RESID 8 (R): HA 4.011 4.011 3.972 0.039 RESID 8 (R): H 7.980 7.980 8.424 -0.444 RESID 9 (C): HA 4.611 4.611 4.225 0.386 RESID 9 (C): H 8.674 8.674 8.404 0.270 RESID 10 (E): HA 3.805 3.805 4.084 -0.279 RESID 10 (E): H 9.051 9.051 7.994 1.057 RESID 11 (L): HA 4.157 4.157 4.067 0.090 RESID 11 (L): H 8.200 8.200 8.263 -0.063 RESID 12 (S): HA 4.290 4.290 4.477 -0.187 RESID 12 (S): H 8.477 8.477 8.040 0.437 RESID 13 (C): HA 4.455 4.455 4.514 -0.059 RESID 13 (C): H 8.429 8.429 7.414 1.015 RESID 14 (A): HA 4.609 4.609 4.130 0.479 RESID 14 (A): H 8.427 8.427 8.699 -0.272 RESID 15 (S): HA 4.394 4.394 4.137 0.257 RESID 15 (S): H 7.654 7.654 8.424 -0.770 RESID 16 (L): HA 4.565 4.565 4.099 0.466 RESID 16 (L): H 7.446 7.446 7.690 -0.244 RESID 17 (G): H 8.063 8.063 7.616 0.447 RESID 18 (L): HA 4.618 4.618 4.254 0.364 RESID 18 (L): H 7.527 7.527 8.044 -0.517 RESID 19 (L): HA 4.256 4.256 4.769 -0.513 RESID 19 (L): H 8.613 8.613 7.393 1.220 RESID 20 (G): H 8.073 8.073 8.533 -0.460 RESID 21 (K): HA 4.388 4.388 5.130 -0.742 RESID 21 (K): H 8.832 8.832 8.094 0.738 RESID 22 (C): HA 5.281 5.281 4.995 0.286 RESID 22 (C): H 8.214 8.214 8.798 -0.584 RESID 23 (I): HA 4.251 4.251 4.572 -0.321 RESID 23 (I): H 9.034 9.034 8.890 0.144 RESID 24 (G): H 9.006 9.006 8.876 0.130 RESID 25 (E): HA 4.155 4.155 4.005 0.150 RESID 25 (E): H 8.818 8.818 8.511 0.307 RESID 26 (E): HA 4.531 4.531 4.564 -0.033 RESID 26 (E): H 7.706 7.706 8.362 -0.656 RESID 27 (C): HA 5.037 5.037 4.587 0.450 RESID 27 (C): H 8.690 8.690 7.522 1.168 RESID 28 (K): HA 4.663 4.663 4.864 -0.201 RESID 28 (K): H 9.480 9.480 8.560 0.920 RESID 29 (C): HA 5.679 5.679 4.870 0.809 RESID 29 (C): H 8.582 8.582 8.869 -0.287 RESID 30 (V): HA 4.939 4.939 4.796 0.143 RESID 30 (V): H 9.503 9.503 8.483 1.020 RESID 32 (Y): HA 4.243 4.243 4.680 -0.437 N HA C CA CB H RESID 3 (F): ----- 0.267 ----- ----- ----- -0.358 RESID 4 (C): ----- 0.430 ----- ----- ----- -0.546 RESID 5 (N): ----- 0.525 ----- ----- ----- 0.473 RESID 6 (L): ----- -0.425 ----- ----- ----- 0.460 RESID 7 (R): ----- -0.006 ----- ----- ----- -0.617 RESID 8 (R): ----- 0.039 ----- ----- ----- -0.444 RESID 9 (C): ----- 0.386 ----- ----- ----- 0.270 RESID 10 (E): ----- -0.279 ----- ----- ----- 1.057 RESID 11 (L): ----- 0.090 ----- ----- ----- -0.063 RESID 12 (S): ----- -0.187 ----- ----- ----- 0.437 RESID 13 (C): ----- -0.059 ----- ----- ----- 1.015 RESID 14 (A): ----- 0.479 ----- ----- ----- -0.272 RESID 15 (S): ----- 0.257 ----- ----- ----- -0.770 RESID 16 (L): ----- 0.466 ----- ----- ----- -0.244 RESID 17 (G): ----- ----- ----- ----- ----- 0.447 RESID 18 (L): ----- 0.364 ----- ----- ----- -0.517 RESID 19 (L): ----- -0.513 ----- ----- ----- 1.220 RESID 20 (G): ----- ----- ----- ----- ----- -0.460 RESID 21 (K): ----- -0.742 ----- ----- ----- 0.738 RESID 22 (C): ----- 0.286 ----- ----- ----- -0.584 RESID 23 (I): ----- -0.321 ----- ----- ----- 0.144 RESID 24 (G): ----- ----- ----- ----- ----- 0.130 RESID 25 (E): ----- 0.150 ----- ----- ----- 0.307 RESID 26 (E): ----- -0.033 ----- ----- ----- -0.656 RESID 27 (C): ----- 0.450 ----- ----- ----- 1.168 RESID 28 (K): ----- -0.201 ----- ----- ----- 0.920 RESID 29 (C): ----- 0.809 ----- ----- ----- -0.287 RESID 30 (V): ----- 0.143 ----- ----- ----- 1.020 RESID 32 (Y): ----- -0.437 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 33 Average Difference: -0.018 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 29 Average Difference: -0.110 +/- 0.650 ppm