For BMRB entry 25352: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.180 0.094 RESID 2 (Y): H 7.749 7.749 7.447 0.302 RESID 3 (W): HA 4.308 4.308 4.396 -0.088 RESID 3 (W): H 8.235 8.235 7.759 0.476 RESID 4 (I): HA 3.561 3.561 3.152 0.409 RESID 4 (I): H 8.505 8.505 7.487 1.018 RESID 5 (A): HA 4.212 4.212 3.832 0.380 RESID 5 (A): H 8.059 8.059 7.651 0.408 RESID 6 (D): HA 4.371 4.371 4.453 -0.082 RESID 6 (D): H 8.076 8.076 7.417 0.659 RESID 7 (Q): HA 3.724 3.724 3.917 -0.193 RESID 7 (Q): H 8.055 8.055 7.458 0.597 RESID 8 (F): HA 4.552 4.552 4.789 -0.237 RESID 8 (F): H 7.830 7.830 7.574 0.256 RESID 9 (G): H 7.864 7.864 8.693 -0.829 RESID 10 (I): HA 4.087 4.087 3.885 0.202 RESID 10 (I): H 7.621 7.621 7.286 0.335 RESID 11 (H): H 8.202 8.202 8.311 -0.109 RESID 12 (L): HA 4.447 4.447 4.226 0.221 RESID 12 (L): H 8.123 8.123 7.872 0.251 RESID 13 (A): HA 4.427 4.427 4.489 -0.062 RESID 13 (A): H 8.260 8.260 8.068 0.192 RESID 14 (T): HA 3.990 3.990 4.103 -0.113 RESID 14 (T): H 8.536 8.536 8.436 0.100 RESID 15 (G): H 8.295 8.295 7.720 0.575 RESID 16 (T): HA 3.898 3.898 4.475 -0.577 RESID 16 (T): H 7.981 7.981 7.939 0.042 RESID 17 (A): HA 3.989 3.989 4.218 -0.229 RESID 17 (A): H 8.538 8.538 8.466 0.072 RESID 18 (R): HA 3.933 3.933 4.157 -0.224 RESID 18 (R): H 7.905 7.905 8.723 -0.818 RESID 19 (K): HA 4.126 4.126 4.088 0.038 RESID 19 (K): H 7.745 7.745 7.988 -0.243 RESID 20 (L): HA 4.131 4.131 4.136 -0.005 RESID 20 (L): H 7.926 7.926 7.519 0.407 RESID 21 (L): HA 3.987 3.987 4.032 -0.045 RESID 21 (L): H 8.168 8.168 8.475 -0.307 RESID 22 (D): HA 4.406 4.406 4.689 -0.283 RESID 22 (D): H 8.359 8.359 7.748 0.611 RESID 23 (A): HA 4.231 4.231 4.470 -0.239 RESID 23 (A): H 7.772 7.772 7.978 -0.206 RESID 24 (V): HA 3.960 3.960 4.033 -0.073 RESID 24 (V): H 7.992 7.992 8.688 -0.696 RESID 25 (A): HA 4.280 4.280 4.553 -0.273 RESID 25 (A): H 8.314 8.314 7.698 0.616 RESID 26 (S): HA 4.391 4.391 4.170 0.221 RESID 26 (S): H 7.919 7.919 8.360 -0.441 RESID 27 (G): H 8.225 8.225 7.727 0.498 RESID 28 (A): HA 4.370 4.370 4.751 -0.381 RESID 28 (A): H 8.043 8.043 7.507 0.536 RESID 29 (S): HA 4.524 4.524 4.394 0.130 RESID 29 (S): H 8.207 8.207 8.857 -0.650 RESID 30 (L): HA 4.236 4.236 4.492 -0.256 RESID 30 (L): H 8.232 8.232 8.680 -0.448 RESID 31 (G): H 8.404 8.404 8.612 -0.208 RESID 32 (T): HA 4.113 4.113 4.424 -0.311 RESID 32 (T): H 7.953 7.953 7.724 0.229 RESID 33 (A): HA 4.195 4.195 4.240 -0.045 RESID 33 (A): H 8.059 8.059 8.297 -0.238 RESID 34 (F): HA 4.342 4.342 4.342 -0.000 RESID 34 (F): H 8.243 8.243 8.187 0.056 RESID 35 (A): HA 3.985 3.985 4.225 -0.240 RESID 35 (A): H 7.952 7.952 8.311 -0.359 RESID 36 (A): HA 4.170 4.170 4.172 -0.002 RESID 36 (A): H 7.799 7.799 7.684 0.115 RESID 37 (I): HA 3.917 3.917 4.220 -0.303 RESID 37 (I): H 7.795 7.795 7.143 0.652 RESID 38 (L): HA 4.137 4.137 4.368 -0.231 RESID 38 (L): H 7.644 7.644 7.661 -0.017 RESID 39 (G): H 7.839 7.839 7.637 0.202 RESID 40 (V): HA 4.238 4.238 3.812 0.426 RESID 40 (V): H 7.352 7.352 7.699 -0.347 RESID 41 (T): HA 4.393 4.393 4.217 0.176 RESID 41 (T): H 7.981 7.981 7.442 0.539 RESID 42 (L): HA 4.313 4.313 4.578 -0.265 RESID 42 (L): H 8.320 8.320 7.353 0.967 RESID 43 (P): HA 4.381 4.381 4.448 -0.067 RESID 44 (A): HA 3.990 3.990 4.402 -0.412 RESID 44 (A): H 8.649 8.649 8.343 0.306 RESID 45 (W): HA 4.470 4.470 4.749 -0.279 RESID 45 (W): H 7.594 7.594 7.864 -0.270 RESID 46 (A): HA 3.893 3.893 3.420 0.473 RESID 46 (A): H 6.722 6.722 7.393 -0.671 RESID 47 (L): HA 3.983 3.983 4.002 -0.019 RESID 47 (L): H 7.313 7.313 8.103 -0.790 RESID 48 (A): HA 4.182 4.182 4.181 0.001 RESID 48 (A): H 7.949 7.949 7.742 0.207 RESID 49 (A): HA 4.175 4.175 4.122 0.053 RESID 49 (A): H 8.047 8.047 8.102 -0.055 RESID 50 (A): HA 4.008 4.008 4.045 -0.037 RESID 50 (A): H 8.110 8.110 7.735 0.375 RESID 51 (G): H 8.130 8.130 7.979 0.151 RESID 52 (A): HA 4.013 4.013 4.181 -0.168 RESID 52 (A): H 7.919 7.919 7.484 0.435 RESID 54 (G): H 8.225 8.225 8.749 -0.524 RESID 55 (A): HA 4.221 4.221 4.570 -0.349 RESID 55 (A): H 8.042 8.042 7.774 0.268 RESID 56 (T): HA 4.120 4.120 4.174 -0.054 RESID 56 (T): H 7.890 7.890 8.097 -0.207 RESID 57 (A): HA 4.384 4.384 4.541 -0.157 RESID 57 (A): H 8.158 8.158 8.201 -0.043 N HA C CA CB H RESID 3 (W): ----- -0.088 ----- ----- ----- 0.476 RESID 4 (I): ----- 0.409 ----- ----- ----- 1.018 RESID 5 (A): ----- 0.380 ----- ----- ----- 0.408 RESID 6 (D): ----- -0.082 ----- ----- ----- 0.659 RESID 7 (Q): ----- -0.193 ----- ----- ----- 0.597 RESID 8 (F): ----- -0.237 ----- ----- ----- 0.256 RESID 9 (G): ----- ----- ----- ----- ----- -0.829 RESID 10 (I): ----- 0.202 ----- ----- ----- 0.335 RESID 11 (H): ----- ----- ----- ----- ----- -0.109 RESID 12 (L): ----- 0.221 ----- ----- ----- 0.251 RESID 13 (A): ----- -0.062 ----- ----- ----- 0.192 RESID 14 (T): ----- -0.113 ----- ----- ----- 0.100 RESID 15 (G): ----- ----- ----- ----- ----- 0.575 RESID 16 (T): ----- -0.577 ----- ----- ----- 0.042 RESID 17 (A): ----- -0.229 ----- ----- ----- 0.072 RESID 18 (R): ----- -0.224 ----- ----- ----- -0.818 RESID 19 (K): ----- 0.038 ----- ----- ----- -0.243 RESID 20 (L): ----- -0.005 ----- ----- ----- 0.407 RESID 21 (L): ----- -0.045 ----- ----- ----- -0.307 RESID 22 (D): ----- -0.283 ----- ----- ----- 0.611 RESID 23 (A): ----- -0.239 ----- ----- ----- -0.206 RESID 24 (V): ----- -0.073 ----- ----- ----- -0.696 RESID 25 (A): ----- -0.273 ----- ----- ----- 0.616 RESID 26 (S): ----- 0.221 ----- ----- ----- -0.441 RESID 27 (G): ----- ----- ----- ----- ----- 0.498 RESID 28 (A): ----- -0.381 ----- ----- ----- 0.536 RESID 29 (S): ----- 0.130 ----- ----- ----- -0.650 RESID 30 (L): ----- -0.256 ----- ----- ----- -0.448 RESID 31 (G): ----- ----- ----- ----- ----- -0.208 RESID 32 (T): ----- -0.311 ----- ----- ----- 0.229 RESID 33 (A): ----- -0.045 ----- ----- ----- -0.238 RESID 34 (F): ----- -0.000 ----- ----- ----- 0.056 RESID 35 (A): ----- -0.240 ----- ----- ----- -0.359 RESID 36 (A): ----- -0.002 ----- ----- ----- 0.115 RESID 37 (I): ----- -0.303 ----- ----- ----- 0.652 RESID 38 (L): ----- -0.231 ----- ----- ----- -0.017 RESID 39 (G): ----- ----- ----- ----- ----- 0.202 RESID 40 (V): ----- 0.426 ----- ----- ----- -0.347 RESID 41 (T): ----- 0.176 ----- ----- ----- 0.539 RESID 42 (L): ----- -0.265 ----- ----- ----- 0.967 RESID 43 (P): ----- -0.067 ----- ----- ----- ----- RESID 44 (A): ----- -0.412 ----- ----- ----- 0.306 RESID 45 (W): ----- -0.279 ----- ----- ----- -0.270 RESID 46 (A): ----- 0.473 ----- ----- ----- -0.671 RESID 47 (L): ----- -0.019 ----- ----- ----- -0.790 RESID 48 (A): ----- 0.001 ----- ----- ----- 0.207 RESID 49 (A): ----- 0.053 ----- ----- ----- -0.055 RESID 50 (A): ----- -0.037 ----- ----- ----- 0.375 RESID 51 (G): ----- ----- ----- ----- ----- 0.151 RESID 52 (A): ----- -0.168 ----- ----- ----- 0.435 RESID 54 (G): ----- ----- ----- ----- ----- -0.524 RESID 55 (A): ----- -0.349 ----- ----- ----- 0.268 RESID 56 (T): ----- -0.054 ----- ----- ----- -0.207 RESID 57 (A): ----- -0.157 ----- ----- ----- -0.043 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 61 Average Difference: -0.008 +/- 0.267 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: 0.459 ppm Count: 54 Average Difference: -0.074 +/- 0.458 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.183 0.091 RESID 2 (Y): H 7.749 7.749 7.550 0.199 RESID 3 (W): HA 4.308 4.308 4.504 -0.196 RESID 3 (W): H 8.235 8.235 8.229 0.006 RESID 4 (I): HA 3.561 3.561 4.104 -0.543 RESID 4 (I): H 8.505 8.505 8.001 0.504 RESID 5 (A): HA 4.212 4.212 4.306 -0.094 RESID 5 (A): H 8.059 8.059 8.036 0.023 RESID 6 (D): HA 4.371 4.371 4.496 -0.125 RESID 6 (D): H 8.076 8.076 7.823 0.253 RESID 7 (Q): HA 3.724 3.724 3.804 -0.080 RESID 7 (Q): H 8.055 8.055 7.560 0.495 RESID 8 (F): HA 4.552 4.552 4.407 0.145 RESID 8 (F): H 7.830 7.830 7.813 0.017 RESID 9 (G): H 7.864 7.864 8.761 -0.897 RESID 10 (I): HA 4.087 4.087 4.313 -0.226 RESID 10 (I): H 7.621 7.621 7.854 -0.233 RESID 11 (H): H 8.202 8.202 8.278 -0.076 RESID 12 (L): HA 4.447 4.447 4.104 0.343 RESID 12 (L): H 8.123 8.123 7.675 0.448 RESID 13 (A): HA 4.427 4.427 4.093 0.334 RESID 13 (A): H 8.260 8.260 8.252 0.008 RESID 14 (T): HA 3.990 3.990 4.091 -0.101 RESID 14 (T): H 8.536 8.536 8.037 0.499 RESID 15 (G): H 8.295 8.295 7.659 0.636 RESID 16 (T): HA 3.898 3.898 4.121 -0.223 RESID 16 (T): H 7.981 7.981 7.964 0.017 RESID 17 (A): HA 3.989 3.989 4.475 -0.486 RESID 17 (A): H 8.538 8.538 8.090 0.448 RESID 18 (R): HA 3.933 3.933 4.169 -0.236 RESID 18 (R): H 7.905 7.905 8.772 -0.867 RESID 19 (K): HA 4.126 4.126 4.090 0.036 RESID 19 (K): H 7.745 7.745 8.362 -0.617 RESID 20 (L): HA 4.131 4.131 4.134 -0.003 RESID 20 (L): H 7.926 7.926 7.356 0.570 RESID 21 (L): HA 3.987 3.987 4.040 -0.053 RESID 21 (L): H 8.168 8.168 7.929 0.239 RESID 22 (D): HA 4.406 4.406 4.677 -0.271 RESID 22 (D): H 8.359 8.359 7.722 0.637 RESID 23 (A): HA 4.231 4.231 4.511 -0.281 RESID 23 (A): H 7.772 7.772 8.098 -0.326 RESID 24 (V): HA 3.960 3.960 3.990 -0.030 RESID 24 (V): H 7.992 7.992 8.716 -0.724 RESID 25 (A): HA 4.280 4.280 4.503 -0.223 RESID 25 (A): H 8.314 8.314 7.568 0.746 RESID 26 (S): HA 4.391 4.391 4.190 0.201 RESID 26 (S): H 7.919 7.919 8.162 -0.243 RESID 27 (G): H 8.225 8.225 7.678 0.547 RESID 28 (A): HA 4.370 4.370 4.704 -0.334 RESID 28 (A): H 8.043 8.043 7.572 0.471 RESID 29 (S): HA 4.524 4.524 4.360 0.164 RESID 29 (S): H 8.207 8.207 8.805 -0.598 RESID 30 (L): HA 4.236 4.236 4.521 -0.285 RESID 30 (L): H 8.232 8.232 8.468 -0.236 RESID 31 (G): H 8.404 8.404 8.167 0.237 RESID 32 (T): HA 4.113 4.113 4.359 -0.246 RESID 32 (T): H 7.953 7.953 7.811 0.142 RESID 33 (A): HA 4.195 4.195 4.172 0.023 RESID 33 (A): H 8.059 8.059 8.192 -0.133 RESID 34 (F): HA 4.342 4.342 4.311 0.031 RESID 34 (F): H 8.243 8.243 8.168 0.075 RESID 35 (A): HA 3.985 3.985 4.165 -0.180 RESID 35 (A): H 7.952 7.952 7.966 -0.014 RESID 36 (A): HA 4.170 4.170 4.288 -0.118 RESID 36 (A): H 7.799 7.799 7.532 0.267 RESID 37 (I): HA 3.917 3.917 4.067 -0.150 RESID 37 (I): H 7.795 7.795 6.894 0.901 RESID 38 (L): HA 4.137 4.137 4.270 -0.133 RESID 38 (L): H 7.644 7.644 7.896 -0.252 RESID 39 (G): H 7.839 7.839 7.291 0.548 RESID 40 (V): HA 4.238 4.238 3.820 0.418 RESID 40 (V): H 7.352 7.352 7.457 -0.105 RESID 41 (T): HA 4.393 4.393 4.270 0.123 RESID 41 (T): H 7.981 7.981 7.415 0.566 RESID 42 (L): HA 4.313 4.313 4.517 -0.204 RESID 42 (L): H 8.320 8.320 7.302 1.018 RESID 43 (P): HA 4.381 4.381 4.430 -0.049 RESID 44 (A): HA 3.990 3.990 4.383 -0.393 RESID 44 (A): H 8.649 8.649 8.300 0.349 RESID 45 (W): HA 4.470 4.470 4.750 -0.280 RESID 45 (W): H 7.594 7.594 7.756 -0.162 RESID 46 (A): HA 3.893 3.893 3.319 0.574 RESID 46 (A): H 6.722 6.722 7.396 -0.674 RESID 47 (L): HA 3.983 3.983 3.919 0.064 RESID 47 (L): H 7.313 7.313 8.270 -0.957 RESID 48 (A): HA 4.182 4.182 4.252 -0.070 RESID 48 (A): H 7.949 7.949 7.559 0.390 RESID 49 (A): HA 4.175 4.175 4.149 0.026 RESID 49 (A): H 8.047 8.047 8.539 -0.492 RESID 50 (A): HA 4.008 4.008 4.056 -0.048 RESID 50 (A): H 8.110 8.110 7.683 0.427 RESID 51 (G): H 8.130 8.130 7.773 0.357 RESID 52 (A): HA 4.013 4.013 4.562 -0.549 RESID 52 (A): H 7.919 7.919 7.794 0.125 RESID 54 (G): H 8.225 8.225 8.833 -0.608 RESID 55 (A): HA 4.221 4.221 4.315 -0.094 RESID 55 (A): H 8.042 8.042 7.724 0.318 RESID 56 (T): HA 4.120 4.120 4.342 -0.222 RESID 56 (T): H 7.890 7.890 8.621 -0.731 RESID 57 (A): HA 4.384 4.384 4.636 -0.252 RESID 57 (A): H 8.158 8.158 8.271 -0.113 N HA C CA CB H RESID 3 (W): ----- -0.196 ----- ----- ----- 0.006 RESID 4 (I): ----- -0.543 ----- ----- ----- 0.504 RESID 5 (A): ----- -0.094 ----- ----- ----- 0.023 RESID 6 (D): ----- -0.125 ----- ----- ----- 0.253 RESID 7 (Q): ----- -0.080 ----- ----- ----- 0.495 RESID 8 (F): ----- 0.145 ----- ----- ----- 0.017 RESID 9 (G): ----- ----- ----- ----- ----- -0.897 RESID 10 (I): ----- -0.226 ----- ----- ----- -0.233 RESID 11 (H): ----- ----- ----- ----- ----- -0.076 RESID 12 (L): ----- 0.343 ----- ----- ----- 0.448 RESID 13 (A): ----- 0.334 ----- ----- ----- 0.008 RESID 14 (T): ----- -0.101 ----- ----- ----- 0.499 RESID 15 (G): ----- ----- ----- ----- ----- 0.636 RESID 16 (T): ----- -0.223 ----- ----- ----- 0.017 RESID 17 (A): ----- -0.486 ----- ----- ----- 0.448 RESID 18 (R): ----- -0.236 ----- ----- ----- -0.867 RESID 19 (K): ----- 0.036 ----- ----- ----- -0.617 RESID 20 (L): ----- -0.003 ----- ----- ----- 0.570 RESID 21 (L): ----- -0.053 ----- ----- ----- 0.239 RESID 22 (D): ----- -0.271 ----- ----- ----- 0.637 RESID 23 (A): ----- -0.281 ----- ----- ----- -0.326 RESID 24 (V): ----- -0.030 ----- ----- ----- -0.724 RESID 25 (A): ----- -0.223 ----- ----- ----- 0.746 RESID 26 (S): ----- 0.201 ----- ----- ----- -0.243 RESID 27 (G): ----- ----- ----- ----- ----- 0.547 RESID 28 (A): ----- -0.334 ----- ----- ----- 0.471 RESID 29 (S): ----- 0.164 ----- ----- ----- -0.598 RESID 30 (L): ----- -0.285 ----- ----- ----- -0.236 RESID 31 (G): ----- ----- ----- ----- ----- 0.237 RESID 32 (T): ----- -0.246 ----- ----- ----- 0.142 RESID 33 (A): ----- 0.023 ----- ----- ----- -0.133 RESID 34 (F): ----- 0.031 ----- ----- ----- 0.075 RESID 35 (A): ----- -0.180 ----- ----- ----- -0.014 RESID 36 (A): ----- -0.118 ----- ----- ----- 0.267 RESID 37 (I): ----- -0.150 ----- ----- ----- 0.901 RESID 38 (L): ----- -0.133 ----- ----- ----- -0.252 RESID 39 (G): ----- ----- ----- ----- ----- 0.548 RESID 40 (V): ----- 0.418 ----- ----- ----- -0.105 RESID 41 (T): ----- 0.123 ----- ----- ----- 0.566 RESID 42 (L): ----- -0.204 ----- ----- ----- 1.018 RESID 43 (P): ----- -0.049 ----- ----- ----- ----- RESID 44 (A): ----- -0.393 ----- ----- ----- 0.349 RESID 45 (W): ----- -0.280 ----- ----- ----- -0.162 RESID 46 (A): ----- 0.574 ----- ----- ----- -0.674 RESID 47 (L): ----- 0.064 ----- ----- ----- -0.957 RESID 48 (A): ----- -0.070 ----- ----- ----- 0.390 RESID 49 (A): ----- 0.026 ----- ----- ----- -0.492 RESID 50 (A): ----- -0.048 ----- ----- ----- 0.427 RESID 51 (G): ----- ----- ----- ----- ----- 0.357 RESID 52 (A): ----- -0.549 ----- ----- ----- 0.125 RESID 54 (G): ----- ----- ----- ----- ----- -0.608 RESID 55 (A): ----- -0.094 ----- ----- ----- 0.318 RESID 56 (T): ----- -0.222 ----- ----- ----- -0.731 RESID 57 (A): ----- -0.252 ----- ----- ----- -0.113 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: 61 Average Difference: 0.015 +/- 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: 0.000 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: 0.483 ppm Count: 54 Average Difference: -0.063 +/- 0.483 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.189 0.085 RESID 2 (Y): H 7.749 7.749 7.272 0.477 RESID 3 (W): HA 4.308 4.308 4.478 -0.170 RESID 3 (W): H 8.235 8.235 8.409 -0.174 RESID 4 (I): HA 3.561 3.561 4.057 -0.496 RESID 4 (I): H 8.505 8.505 7.708 0.797 RESID 5 (A): HA 4.212 4.212 4.177 0.035 RESID 5 (A): H 8.059 8.059 7.783 0.276 RESID 6 (D): HA 4.371 4.371 4.562 -0.191 RESID 6 (D): H 8.076 8.076 7.725 0.351 RESID 7 (Q): HA 3.724 3.724 3.792 -0.068 RESID 7 (Q): H 8.055 8.055 7.749 0.306 RESID 8 (F): HA 4.552 4.552 4.378 0.174 RESID 8 (F): H 7.830 7.830 7.751 0.079 RESID 9 (G): H 7.864 7.864 8.759 -0.895 RESID 10 (I): HA 4.087 4.087 4.348 -0.261 RESID 10 (I): H 7.621 7.621 7.800 -0.179 RESID 11 (H): H 8.202 8.202 8.387 -0.185 RESID 12 (L): HA 4.447 4.447 4.279 0.168 RESID 12 (L): H 8.123 8.123 7.353 0.770 RESID 13 (A): HA 4.427 4.427 4.268 0.159 RESID 13 (A): H 8.260 8.260 8.184 0.076 RESID 14 (T): HA 3.990 3.990 4.420 -0.430 RESID 14 (T): H 8.536 8.536 8.327 0.209 RESID 15 (G): H 8.295 8.295 7.761 0.534 RESID 16 (T): HA 3.898 3.898 4.187 -0.289 RESID 16 (T): H 7.981 7.981 7.937 0.044 RESID 17 (A): HA 3.989 3.989 4.462 -0.473 RESID 17 (A): H 8.538 8.538 8.087 0.451 RESID 18 (R): HA 3.933 3.933 4.150 -0.217 RESID 18 (R): H 7.905 7.905 8.834 -0.929 RESID 19 (K): HA 4.126 4.126 4.120 0.006 RESID 19 (K): H 7.745 7.745 8.300 -0.555 RESID 20 (L): HA 4.131 4.131 4.155 -0.024 RESID 20 (L): H 7.926 7.926 7.600 0.326 RESID 21 (L): HA 3.987 3.987 4.017 -0.030 RESID 21 (L): H 8.168 8.168 7.965 0.203 RESID 22 (D): HA 4.406 4.406 4.684 -0.278 RESID 22 (D): H 8.359 8.359 7.592 0.767 RESID 23 (A): HA 4.231 4.231 4.515 -0.284 RESID 23 (A): H 7.772 7.772 7.966 -0.194 RESID 24 (V): HA 3.960 3.960 4.106 -0.146 RESID 24 (V): H 7.992 7.992 8.727 -0.735 RESID 25 (A): HA 4.280 4.280 4.571 -0.291 RESID 25 (A): H 8.314 8.314 7.568 0.746 RESID 26 (S): HA 4.391 4.391 4.153 0.238 RESID 26 (S): H 7.919 7.919 8.257 -0.338 RESID 27 (G): H 8.225 8.225 7.762 0.463 RESID 28 (A): HA 4.370 4.370 4.758 -0.388 RESID 28 (A): H 8.043 8.043 7.562 0.481 RESID 29 (S): HA 4.524 4.524 4.312 0.212 RESID 29 (S): H 8.207 8.207 8.827 -0.620 RESID 30 (L): HA 4.236 4.236 4.447 -0.211 RESID 30 (L): H 8.232 8.232 8.533 -0.301 RESID 31 (G): H 8.404 8.404 8.128 0.276 RESID 32 (T): HA 4.113 4.113 4.374 -0.261 RESID 32 (T): H 7.953 7.953 7.941 0.012 RESID 33 (A): HA 4.195 4.195 4.204 -0.009 RESID 33 (A): H 8.059 8.059 8.297 -0.238 RESID 34 (F): HA 4.342 4.342 4.282 0.060 RESID 34 (F): H 8.243 8.243 8.175 0.068 RESID 35 (A): HA 3.985 3.985 4.065 -0.080 RESID 35 (A): H 7.952 7.952 8.084 -0.132 RESID 36 (A): HA 4.170 4.170 4.204 -0.034 RESID 36 (A): H 7.799 7.799 7.386 0.413 RESID 37 (I): HA 3.917 3.917 4.158 -0.241 RESID 37 (I): H 7.795 7.795 7.130 0.665 RESID 38 (L): HA 4.137 4.137 4.176 -0.039 RESID 38 (L): H 7.644 7.644 7.863 -0.219 RESID 39 (G): H 7.839 7.839 7.265 0.574 RESID 40 (V): HA 4.238 4.238 3.819 0.419 RESID 40 (V): H 7.352 7.352 7.424 -0.072 RESID 41 (T): HA 4.393 4.393 4.297 0.096 RESID 41 (T): H 7.981 7.981 7.430 0.551 RESID 42 (L): HA 4.313 4.313 4.553 -0.240 RESID 42 (L): H 8.320 8.320 7.319 1.001 RESID 43 (P): HA 4.381 4.381 4.439 -0.058 RESID 44 (A): HA 3.990 3.990 4.397 -0.407 RESID 44 (A): H 8.649 8.649 8.329 0.320 RESID 45 (W): HA 4.470 4.470 4.789 -0.319 RESID 45 (W): H 7.594 7.594 7.723 -0.129 RESID 46 (A): HA 3.893 3.893 3.408 0.485 RESID 46 (A): H 6.722 6.722 7.321 -0.599 RESID 47 (L): HA 3.983 3.983 3.870 0.113 RESID 47 (L): H 7.313 7.313 8.105 -0.792 RESID 48 (A): HA 4.182 4.182 4.090 0.092 RESID 48 (A): H 7.949 7.949 8.232 -0.283 RESID 49 (A): HA 4.175 4.175 4.113 0.062 RESID 49 (A): H 8.047 8.047 7.822 0.225 RESID 50 (A): HA 4.008 4.008 4.300 -0.292 RESID 50 (A): H 8.110 8.110 7.482 0.628 RESID 51 (G): H 8.130 8.130 7.713 0.417 RESID 52 (A): HA 4.013 4.013 4.601 -0.588 RESID 52 (A): H 7.919 7.919 7.621 0.298 RESID 54 (G): H 8.225 8.225 8.749 -0.524 RESID 55 (A): HA 4.221 4.221 4.490 -0.269 RESID 55 (A): H 8.042 8.042 7.732 0.310 RESID 56 (T): HA 4.120 4.120 4.244 -0.124 RESID 56 (T): H 7.890 7.890 7.589 0.301 RESID 57 (A): HA 4.384 4.384 4.592 -0.208 RESID 57 (A): H 8.158 8.158 8.388 -0.230 N HA C CA CB H RESID 3 (W): ----- -0.170 ----- ----- ----- -0.174 RESID 4 (I): ----- -0.496 ----- ----- ----- 0.797 RESID 5 (A): ----- 0.035 ----- ----- ----- 0.276 RESID 6 (D): ----- -0.191 ----- ----- ----- 0.351 RESID 7 (Q): ----- -0.068 ----- ----- ----- 0.306 RESID 8 (F): ----- 0.174 ----- ----- ----- 0.079 RESID 9 (G): ----- ----- ----- ----- ----- -0.895 RESID 10 (I): ----- -0.261 ----- ----- ----- -0.179 RESID 11 (H): ----- ----- ----- ----- ----- -0.185 RESID 12 (L): ----- 0.168 ----- ----- ----- 0.770 RESID 13 (A): ----- 0.159 ----- ----- ----- 0.076 RESID 14 (T): ----- -0.430 ----- ----- ----- 0.209 RESID 15 (G): ----- ----- ----- ----- ----- 0.534 RESID 16 (T): ----- -0.289 ----- ----- ----- 0.044 RESID 17 (A): ----- -0.473 ----- ----- ----- 0.451 RESID 18 (R): ----- -0.217 ----- ----- ----- -0.929 RESID 19 (K): ----- 0.006 ----- ----- ----- -0.555 RESID 20 (L): ----- -0.024 ----- ----- ----- 0.326 RESID 21 (L): ----- -0.030 ----- ----- ----- 0.203 RESID 22 (D): ----- -0.278 ----- ----- ----- 0.767 RESID 23 (A): ----- -0.284 ----- ----- ----- -0.194 RESID 24 (V): ----- -0.146 ----- ----- ----- -0.735 RESID 25 (A): ----- -0.291 ----- ----- ----- 0.746 RESID 26 (S): ----- 0.238 ----- ----- ----- -0.338 RESID 27 (G): ----- ----- ----- ----- ----- 0.463 RESID 28 (A): ----- -0.388 ----- ----- ----- 0.481 RESID 29 (S): ----- 0.212 ----- ----- ----- -0.620 RESID 30 (L): ----- -0.211 ----- ----- ----- -0.301 RESID 31 (G): ----- ----- ----- ----- ----- 0.276 RESID 32 (T): ----- -0.261 ----- ----- ----- 0.012 RESID 33 (A): ----- -0.009 ----- ----- ----- -0.238 RESID 34 (F): ----- 0.060 ----- ----- ----- 0.068 RESID 35 (A): ----- -0.080 ----- ----- ----- -0.132 RESID 36 (A): ----- -0.034 ----- ----- ----- 0.413 RESID 37 (I): ----- -0.241 ----- ----- ----- 0.665 RESID 38 (L): ----- -0.039 ----- ----- ----- -0.219 RESID 39 (G): ----- ----- ----- ----- ----- 0.574 RESID 40 (V): ----- 0.419 ----- ----- ----- -0.072 RESID 41 (T): ----- 0.096 ----- ----- ----- 0.551 RESID 42 (L): ----- -0.240 ----- ----- ----- 1.001 RESID 43 (P): ----- -0.058 ----- ----- ----- ----- RESID 44 (A): ----- -0.407 ----- ----- ----- 0.320 RESID 45 (W): ----- -0.319 ----- ----- ----- -0.129 RESID 46 (A): ----- 0.485 ----- ----- ----- -0.599 RESID 47 (L): ----- 0.113 ----- ----- ----- -0.792 RESID 48 (A): ----- 0.092 ----- ----- ----- -0.283 RESID 49 (A): ----- 0.062 ----- ----- ----- 0.225 RESID 50 (A): ----- -0.292 ----- ----- ----- 0.628 RESID 51 (G): ----- ----- ----- ----- ----- 0.417 RESID 52 (A): ----- -0.588 ----- ----- ----- 0.298 RESID 54 (G): ----- ----- ----- ----- ----- -0.524 RESID 55 (A): ----- -0.269 ----- ----- ----- 0.310 RESID 56 (T): ----- -0.124 ----- ----- ----- 0.301 RESID 57 (A): ----- -0.208 ----- ----- ----- -0.230 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 61 Average Difference: 0.036 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 54 Average Difference: -0.094 +/- 0.469 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.194 0.080 RESID 2 (Y): H 7.749 7.749 8.099 -0.350 RESID 3 (W): HA 4.308 4.308 4.498 -0.190 RESID 3 (W): H 8.235 8.235 7.919 0.316 RESID 4 (I): HA 3.561 3.561 3.927 -0.366 RESID 4 (I): H 8.505 8.505 7.861 0.644 RESID 5 (A): HA 4.212 4.212 4.128 0.084 RESID 5 (A): H 8.059 8.059 7.986 0.073 RESID 6 (D): HA 4.371 4.371 4.557 -0.186 RESID 6 (D): H 8.076 8.076 7.580 0.496 RESID 7 (Q): HA 3.724 3.724 3.813 -0.089 RESID 7 (Q): H 8.055 8.055 7.742 0.313 RESID 8 (F): HA 4.552 4.552 4.374 0.178 RESID 8 (F): H 7.830 7.830 7.758 0.072 RESID 9 (G): H 7.864 7.864 8.695 -0.831 RESID 10 (I): HA 4.087 4.087 4.370 -0.283 RESID 10 (I): H 7.621 7.621 7.668 -0.047 RESID 11 (H): H 8.202 8.202 8.311 -0.109 RESID 12 (L): HA 4.447 4.447 4.189 0.258 RESID 12 (L): H 8.123 8.123 7.451 0.672 RESID 13 (A): HA 4.427 4.427 4.198 0.229 RESID 13 (A): H 8.260 8.260 8.253 0.007 RESID 14 (T): HA 3.990 3.990 4.345 -0.355 RESID 14 (T): H 8.536 8.536 8.179 0.357 RESID 15 (G): H 8.295 8.295 7.863 0.432 RESID 16 (T): HA 3.898 3.898 4.184 -0.286 RESID 16 (T): H 7.981 7.981 7.932 0.049 RESID 17 (A): HA 3.989 3.989 4.427 -0.438 RESID 17 (A): H 8.538 8.538 7.733 0.805 RESID 18 (R): HA 3.933 3.933 4.102 -0.169 RESID 18 (R): H 7.905 7.905 8.698 -0.793 RESID 19 (K): HA 4.126 4.126 4.107 0.019 RESID 19 (K): H 7.745 7.745 8.281 -0.536 RESID 20 (L): HA 4.131 4.131 4.161 -0.030 RESID 20 (L): H 7.926 7.926 7.573 0.353 RESID 21 (L): HA 3.987 3.987 4.035 -0.048 RESID 21 (L): H 8.168 8.168 8.222 -0.054 RESID 22 (D): HA 4.406 4.406 4.696 -0.290 RESID 22 (D): H 8.359 8.359 7.712 0.647 RESID 23 (A): HA 4.231 4.231 4.574 -0.343 RESID 23 (A): H 7.772 7.772 7.868 -0.096 RESID 24 (V): HA 3.960 3.960 4.074 -0.114 RESID 24 (V): H 7.992 7.992 8.539 -0.547 RESID 25 (A): HA 4.280 4.280 4.454 -0.174 RESID 25 (A): H 8.314 8.314 7.569 0.745 RESID 26 (S): HA 4.391 4.391 4.175 0.216 RESID 26 (S): H 7.919 7.919 8.242 -0.323 RESID 27 (G): H 8.225 8.225 7.620 0.605 RESID 28 (A): HA 4.370 4.370 4.702 -0.332 RESID 28 (A): H 8.043 8.043 7.561 0.482 RESID 29 (S): HA 4.524 4.524 4.331 0.193 RESID 29 (S): H 8.207 8.207 8.767 -0.560 RESID 30 (L): HA 4.236 4.236 4.457 -0.221 RESID 30 (L): H 8.232 8.232 8.297 -0.065 RESID 31 (G): H 8.404 8.404 8.103 0.301 RESID 32 (T): HA 4.113 4.113 4.357 -0.244 RESID 32 (T): H 7.953 7.953 7.821 0.132 RESID 33 (A): HA 4.195 4.195 4.188 0.007 RESID 33 (A): H 8.059 8.059 8.268 -0.209 RESID 34 (F): HA 4.342 4.342 4.309 0.033 RESID 34 (F): H 8.243 8.243 8.165 0.078 RESID 35 (A): HA 3.985 3.985 4.019 -0.034 RESID 35 (A): H 7.952 7.952 8.036 -0.084 RESID 36 (A): HA 4.170 4.170 4.218 -0.048 RESID 36 (A): H 7.799 7.799 7.451 0.348 RESID 37 (I): HA 3.917 3.917 4.184 -0.267 RESID 37 (I): H 7.795 7.795 7.147 0.648 RESID 38 (L): HA 4.137 4.137 4.044 0.093 RESID 38 (L): H 7.644 7.644 7.917 -0.273 RESID 39 (G): H 7.839 7.839 7.180 0.659 RESID 40 (V): HA 4.238 4.238 3.834 0.404 RESID 40 (V): H 7.352 7.352 7.752 -0.400 RESID 41 (T): HA 4.393 4.393 4.308 0.085 RESID 41 (T): H 7.981 7.981 7.506 0.475 RESID 42 (L): HA 4.313 4.313 4.559 -0.246 RESID 42 (L): H 8.320 8.320 7.313 1.007 RESID 43 (P): HA 4.381 4.381 4.449 -0.068 RESID 44 (A): HA 3.990 3.990 4.395 -0.405 RESID 44 (A): H 8.649 8.649 8.291 0.358 RESID 45 (W): HA 4.470 4.470 4.821 -0.351 RESID 45 (W): H 7.594 7.594 7.626 -0.032 RESID 46 (A): HA 3.893 3.893 3.511 0.382 RESID 46 (A): H 6.722 6.722 7.461 -0.739 RESID 47 (L): HA 3.983 3.983 3.960 0.023 RESID 47 (L): H 7.313 7.313 8.090 -0.777 RESID 48 (A): HA 4.182 4.182 4.351 -0.169 RESID 48 (A): H 7.949 7.949 7.210 0.739 RESID 49 (A): HA 4.175 4.175 4.365 -0.190 RESID 49 (A): H 8.047 8.047 8.239 -0.192 RESID 50 (A): HA 4.008 4.008 4.484 -0.476 RESID 50 (A): H 8.110 8.110 7.415 0.695 RESID 51 (G): H 8.130 8.130 7.754 0.376 RESID 52 (A): HA 4.013 4.013 4.467 -0.454 RESID 52 (A): H 7.919 7.919 7.784 0.135 RESID 54 (G): H 8.225 8.225 8.695 -0.470 RESID 55 (A): HA 4.221 4.221 4.587 -0.366 RESID 55 (A): H 8.042 8.042 8.319 -0.277 RESID 56 (T): HA 4.120 4.120 4.123 -0.003 RESID 56 (T): H 7.890 7.890 8.267 -0.377 RESID 57 (A): HA 4.384 4.384 4.234 0.150 RESID 57 (A): H 8.158 8.158 8.511 -0.353 N HA C CA CB H RESID 3 (W): ----- -0.190 ----- ----- ----- 0.316 RESID 4 (I): ----- -0.366 ----- ----- ----- 0.644 RESID 5 (A): ----- 0.084 ----- ----- ----- 0.073 RESID 6 (D): ----- -0.186 ----- ----- ----- 0.496 RESID 7 (Q): ----- -0.089 ----- ----- ----- 0.313 RESID 8 (F): ----- 0.178 ----- ----- ----- 0.072 RESID 9 (G): ----- ----- ----- ----- ----- -0.831 RESID 10 (I): ----- -0.283 ----- ----- ----- -0.047 RESID 11 (H): ----- ----- ----- ----- ----- -0.109 RESID 12 (L): ----- 0.258 ----- ----- ----- 0.672 RESID 13 (A): ----- 0.229 ----- ----- ----- 0.007 RESID 14 (T): ----- -0.355 ----- ----- ----- 0.357 RESID 15 (G): ----- ----- ----- ----- ----- 0.432 RESID 16 (T): ----- -0.286 ----- ----- ----- 0.049 RESID 17 (A): ----- -0.438 ----- ----- ----- 0.805 RESID 18 (R): ----- -0.169 ----- ----- ----- -0.793 RESID 19 (K): ----- 0.019 ----- ----- ----- -0.536 RESID 20 (L): ----- -0.030 ----- ----- ----- 0.353 RESID 21 (L): ----- -0.048 ----- ----- ----- -0.054 RESID 22 (D): ----- -0.290 ----- ----- ----- 0.647 RESID 23 (A): ----- -0.343 ----- ----- ----- -0.096 RESID 24 (V): ----- -0.114 ----- ----- ----- -0.547 RESID 25 (A): ----- -0.174 ----- ----- ----- 0.745 RESID 26 (S): ----- 0.216 ----- ----- ----- -0.323 RESID 27 (G): ----- ----- ----- ----- ----- 0.605 RESID 28 (A): ----- -0.332 ----- ----- ----- 0.482 RESID 29 (S): ----- 0.193 ----- ----- ----- -0.560 RESID 30 (L): ----- -0.221 ----- ----- ----- -0.065 RESID 31 (G): ----- ----- ----- ----- ----- 0.301 RESID 32 (T): ----- -0.244 ----- ----- ----- 0.132 RESID 33 (A): ----- 0.007 ----- ----- ----- -0.209 RESID 34 (F): ----- 0.033 ----- ----- ----- 0.078 RESID 35 (A): ----- -0.034 ----- ----- ----- -0.084 RESID 36 (A): ----- -0.048 ----- ----- ----- 0.348 RESID 37 (I): ----- -0.267 ----- ----- ----- 0.648 RESID 38 (L): ----- 0.093 ----- ----- ----- -0.273 RESID 39 (G): ----- ----- ----- ----- ----- 0.659 RESID 40 (V): ----- 0.404 ----- ----- ----- -0.400 RESID 41 (T): ----- 0.085 ----- ----- ----- 0.475 RESID 42 (L): ----- -0.246 ----- ----- ----- 1.007 RESID 43 (P): ----- -0.068 ----- ----- ----- ----- RESID 44 (A): ----- -0.405 ----- ----- ----- 0.358 RESID 45 (W): ----- -0.351 ----- ----- ----- -0.032 RESID 46 (A): ----- 0.382 ----- ----- ----- -0.739 RESID 47 (L): ----- 0.023 ----- ----- ----- -0.777 RESID 48 (A): ----- -0.169 ----- ----- ----- 0.739 RESID 49 (A): ----- -0.190 ----- ----- ----- -0.192 RESID 50 (A): ----- -0.476 ----- ----- ----- 0.695 RESID 51 (G): ----- ----- ----- ----- ----- 0.376 RESID 52 (A): ----- -0.454 ----- ----- ----- 0.135 RESID 54 (G): ----- ----- ----- ----- ----- -0.470 RESID 55 (A): ----- -0.366 ----- ----- ----- -0.277 RESID 56 (T): ----- -0.003 ----- ----- ----- -0.377 RESID 57 (A): ----- 0.150 ----- ----- ----- -0.353 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 61 Average Difference: 0.042 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 54 Average Difference: -0.084 +/- 0.471 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.166 0.108 RESID 2 (Y): H 7.749 7.749 8.016 -0.267 RESID 3 (W): HA 4.308 4.308 4.380 -0.072 RESID 3 (W): H 8.235 8.235 7.580 0.655 RESID 4 (I): HA 3.561 3.561 3.159 0.402 RESID 4 (I): H 8.505 8.505 7.819 0.686 RESID 5 (A): HA 4.212 4.212 3.818 0.394 RESID 5 (A): H 8.059 8.059 7.808 0.251 RESID 6 (D): HA 4.371 4.371 4.467 -0.096 RESID 6 (D): H 8.076 8.076 7.667 0.409 RESID 7 (Q): HA 3.724 3.724 3.931 -0.207 RESID 7 (Q): H 8.055 8.055 7.425 0.630 RESID 8 (F): HA 4.552 4.552 4.838 -0.286 RESID 8 (F): H 7.830 7.830 7.611 0.219 RESID 9 (G): H 7.864 7.864 8.705 -0.841 RESID 10 (I): HA 4.087 4.087 4.392 -0.305 RESID 10 (I): H 7.621 7.621 7.459 0.162 RESID 11 (H): H 8.202 8.202 8.312 -0.110 RESID 12 (L): HA 4.447 4.447 4.210 0.237 RESID 12 (L): H 8.123 8.123 7.313 0.810 RESID 13 (A): HA 4.427 4.427 4.194 0.233 RESID 13 (A): H 8.260 8.260 8.047 0.213 RESID 14 (T): HA 3.990 3.990 4.322 -0.332 RESID 14 (T): H 8.536 8.536 8.320 0.216 RESID 15 (G): H 8.295 8.295 7.841 0.454 RESID 16 (T): HA 3.898 3.898 4.718 -0.820 RESID 16 (T): H 7.981 7.981 7.836 0.145 RESID 17 (A): HA 3.989 3.989 4.586 -0.597 RESID 17 (A): H 8.538 8.538 8.129 0.409 RESID 18 (R): HA 3.933 3.933 4.211 -0.278 RESID 18 (R): H 7.905 7.905 8.808 -0.903 RESID 19 (K): HA 4.126 4.126 4.143 -0.017 RESID 19 (K): H 7.745 7.745 8.277 -0.532 RESID 20 (L): HA 4.131 4.131 4.142 -0.011 RESID 20 (L): H 7.926 7.926 7.658 0.268 RESID 21 (L): HA 3.987 3.987 4.011 -0.024 RESID 21 (L): H 8.168 8.168 7.856 0.312 RESID 22 (D): HA 4.406 4.406 4.679 -0.273 RESID 22 (D): H 8.359 8.359 7.572 0.787 RESID 23 (A): HA 4.231 4.231 4.471 -0.240 RESID 23 (A): H 7.772 7.772 8.153 -0.381 RESID 24 (V): HA 3.960 3.960 4.129 -0.169 RESID 24 (V): H 7.992 7.992 8.736 -0.744 RESID 25 (A): HA 4.280 4.280 4.580 -0.300 RESID 25 (A): H 8.314 8.314 7.480 0.834 RESID 26 (S): HA 4.391 4.391 4.197 0.194 RESID 26 (S): H 7.919 7.919 8.253 -0.334 RESID 27 (G): H 8.225 8.225 7.773 0.452 RESID 28 (A): HA 4.370 4.370 4.740 -0.370 RESID 28 (A): H 8.043 8.043 7.573 0.470 RESID 29 (S): HA 4.524 4.524 4.338 0.186 RESID 29 (S): H 8.207 8.207 8.826 -0.619 RESID 30 (L): HA 4.236 4.236 4.517 -0.281 RESID 30 (L): H 8.232 8.232 8.828 -0.596 RESID 31 (G): H 8.404 8.404 8.617 -0.213 RESID 32 (T): HA 4.113 4.113 4.236 -0.123 RESID 32 (T): H 7.953 7.953 7.689 0.264 RESID 33 (A): HA 4.195 4.195 4.214 -0.019 RESID 33 (A): H 8.059 8.059 8.283 -0.224 RESID 34 (F): HA 4.342 4.342 4.272 0.070 RESID 34 (F): H 8.243 8.243 8.263 -0.020 RESID 35 (A): HA 3.985 3.985 3.974 0.011 RESID 35 (A): H 7.952 7.952 8.441 -0.489 RESID 36 (A): HA 4.170 4.170 4.173 -0.003 RESID 36 (A): H 7.799 7.799 7.479 0.320 RESID 37 (I): HA 3.917 3.917 4.122 -0.205 RESID 37 (I): H 7.795 7.795 7.230 0.565 RESID 38 (L): HA 4.137 4.137 4.371 -0.234 RESID 38 (L): H 7.644 7.644 7.834 -0.190 RESID 39 (G): H 7.839 7.839 7.558 0.281 RESID 40 (V): HA 4.238 4.238 3.779 0.459 RESID 40 (V): H 7.352 7.352 7.814 -0.462 RESID 41 (T): HA 4.393 4.393 4.286 0.107 RESID 41 (T): H 7.981 7.981 7.432 0.549 RESID 42 (L): HA 4.313 4.313 4.572 -0.259 RESID 42 (L): H 8.320 8.320 7.338 0.982 RESID 43 (P): HA 4.381 4.381 4.440 -0.059 RESID 44 (A): HA 3.990 3.990 4.431 -0.441 RESID 44 (A): H 8.649 8.649 8.209 0.440 RESID 45 (W): HA 4.470 4.470 4.752 -0.282 RESID 45 (W): H 7.594 7.594 7.728 -0.134 RESID 46 (A): HA 3.893 3.893 3.615 0.278 RESID 46 (A): H 6.722 6.722 7.493 -0.771 RESID 47 (L): HA 3.983 3.983 4.139 -0.156 RESID 47 (L): H 7.313 7.313 7.984 -0.671 RESID 48 (A): HA 4.182 4.182 4.485 -0.303 RESID 48 (A): H 7.949 7.949 7.733 0.216 RESID 49 (A): HA 4.175 4.175 4.437 -0.262 RESID 49 (A): H 8.047 8.047 8.043 0.004 RESID 50 (A): HA 4.008 4.008 3.935 0.073 RESID 50 (A): H 8.110 8.110 7.734 0.376 RESID 51 (G): H 8.130 8.130 8.200 -0.070 RESID 52 (A): HA 4.013 4.013 4.295 -0.282 RESID 52 (A): H 7.919 7.919 7.853 0.066 RESID 54 (G): H 8.225 8.225 8.150 0.075 RESID 55 (A): HA 4.221 4.221 4.734 -0.513 RESID 55 (A): H 8.042 8.042 7.654 0.388 RESID 56 (T): HA 4.120 4.120 4.131 -0.011 RESID 56 (T): H 7.890 7.890 8.283 -0.393 RESID 57 (A): HA 4.384 4.384 4.300 0.084 RESID 57 (A): H 8.158 8.158 8.376 -0.218 N HA C CA CB H RESID 3 (W): ----- -0.072 ----- ----- ----- 0.655 RESID 4 (I): ----- 0.402 ----- ----- ----- 0.686 RESID 5 (A): ----- 0.394 ----- ----- ----- 0.251 RESID 6 (D): ----- -0.096 ----- ----- ----- 0.409 RESID 7 (Q): ----- -0.207 ----- ----- ----- 0.630 RESID 8 (F): ----- -0.286 ----- ----- ----- 0.219 RESID 9 (G): ----- ----- ----- ----- ----- -0.841 RESID 10 (I): ----- -0.305 ----- ----- ----- 0.162 RESID 11 (H): ----- ----- ----- ----- ----- -0.110 RESID 12 (L): ----- 0.237 ----- ----- ----- 0.810 RESID 13 (A): ----- 0.233 ----- ----- ----- 0.213 RESID 14 (T): ----- -0.332 ----- ----- ----- 0.216 RESID 15 (G): ----- ----- ----- ----- ----- 0.454 RESID 16 (T): ----- -0.820 ----- ----- ----- 0.145 RESID 17 (A): ----- -0.597 ----- ----- ----- 0.409 RESID 18 (R): ----- -0.278 ----- ----- ----- -0.903 RESID 19 (K): ----- -0.017 ----- ----- ----- -0.532 RESID 20 (L): ----- -0.011 ----- ----- ----- 0.268 RESID 21 (L): ----- -0.024 ----- ----- ----- 0.312 RESID 22 (D): ----- -0.273 ----- ----- ----- 0.787 RESID 23 (A): ----- -0.240 ----- ----- ----- -0.381 RESID 24 (V): ----- -0.169 ----- ----- ----- -0.744 RESID 25 (A): ----- -0.300 ----- ----- ----- 0.834 RESID 26 (S): ----- 0.194 ----- ----- ----- -0.334 RESID 27 (G): ----- ----- ----- ----- ----- 0.452 RESID 28 (A): ----- -0.370 ----- ----- ----- 0.470 RESID 29 (S): ----- 0.186 ----- ----- ----- -0.619 RESID 30 (L): ----- -0.281 ----- ----- ----- -0.596 RESID 31 (G): ----- ----- ----- ----- ----- -0.213 RESID 32 (T): ----- -0.123 ----- ----- ----- 0.264 RESID 33 (A): ----- -0.019 ----- ----- ----- -0.224 RESID 34 (F): ----- 0.070 ----- ----- ----- -0.020 RESID 35 (A): ----- 0.011 ----- ----- ----- -0.489 RESID 36 (A): ----- -0.003 ----- ----- ----- 0.320 RESID 37 (I): ----- -0.205 ----- ----- ----- 0.565 RESID 38 (L): ----- -0.234 ----- ----- ----- -0.190 RESID 39 (G): ----- ----- ----- ----- ----- 0.281 RESID 40 (V): ----- 0.459 ----- ----- ----- -0.462 RESID 41 (T): ----- 0.107 ----- ----- ----- 0.549 RESID 42 (L): ----- -0.259 ----- ----- ----- 0.982 RESID 43 (P): ----- -0.059 ----- ----- ----- ----- RESID 44 (A): ----- -0.441 ----- ----- ----- 0.440 RESID 45 (W): ----- -0.282 ----- ----- ----- -0.134 RESID 46 (A): ----- 0.278 ----- ----- ----- -0.771 RESID 47 (L): ----- -0.156 ----- ----- ----- -0.671 RESID 48 (A): ----- -0.303 ----- ----- ----- 0.216 RESID 49 (A): ----- -0.262 ----- ----- ----- 0.004 RESID 50 (A): ----- 0.073 ----- ----- ----- 0.376 RESID 51 (G): ----- ----- ----- ----- ----- -0.070 RESID 52 (A): ----- -0.282 ----- ----- ----- 0.066 RESID 54 (G): ----- ----- ----- ----- ----- 0.075 RESID 55 (A): ----- -0.513 ----- ----- ----- 0.388 RESID 56 (T): ----- -0.011 ----- ----- ----- -0.393 RESID 57 (A): ----- 0.084 ----- ----- ----- -0.218 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 61 Average Difference: 0.059 +/- 0.266 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: 0.478 ppm Count: 54 Average Difference: -0.069 +/- 0.477 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.297 -0.023 RESID 2 (Y): H 7.749 7.749 7.854 -0.105 RESID 3 (W): HA 4.308 4.308 4.405 -0.097 RESID 3 (W): H 8.235 8.235 8.194 0.041 RESID 4 (I): HA 3.561 3.561 3.689 -0.128 RESID 4 (I): H 8.505 8.505 7.421 1.084 RESID 5 (A): HA 4.212 4.212 4.328 -0.116 RESID 5 (A): H 8.059 8.059 7.496 0.563 RESID 6 (D): HA 4.371 4.371 4.748 -0.377 RESID 6 (D): H 8.076 8.076 7.702 0.374 RESID 7 (Q): HA 3.724 3.724 4.068 -0.344 RESID 7 (Q): H 8.055 8.055 7.623 0.432 RESID 8 (F): HA 4.552 4.552 4.232 0.320 RESID 8 (F): H 7.830 7.830 7.755 0.075 RESID 9 (G): H 7.864 7.864 8.593 -0.729 RESID 10 (I): HA 4.087 4.087 4.252 -0.165 RESID 10 (I): H 7.621 7.621 7.650 -0.029 RESID 11 (H): H 8.202 8.202 8.341 -0.139 RESID 12 (L): HA 4.447 4.447 4.152 0.295 RESID 12 (L): H 8.123 8.123 7.726 0.397 RESID 13 (A): HA 4.427 4.427 4.478 -0.051 RESID 13 (A): H 8.260 8.260 8.051 0.209 RESID 14 (T): HA 3.990 3.990 4.061 -0.071 RESID 14 (T): H 8.536 8.536 8.614 -0.078 RESID 15 (G): H 8.295 8.295 7.744 0.551 RESID 16 (T): HA 3.898 3.898 4.430 -0.532 RESID 16 (T): H 7.981 7.981 7.990 -0.009 RESID 17 (A): HA 3.989 3.989 4.316 -0.327 RESID 17 (A): H 8.538 8.538 8.392 0.146 RESID 18 (R): HA 3.933 3.933 4.087 -0.154 RESID 18 (R): H 7.905 7.905 8.725 -0.820 RESID 19 (K): HA 4.126 4.126 4.059 0.067 RESID 19 (K): H 7.745 7.745 7.642 0.103 RESID 20 (L): HA 4.131 4.131 4.114 0.017 RESID 20 (L): H 7.926 7.926 7.378 0.548 RESID 21 (L): HA 3.987 3.987 4.011 -0.024 RESID 21 (L): H 8.168 8.168 8.561 -0.393 RESID 22 (D): HA 4.406 4.406 4.651 -0.245 RESID 22 (D): H 8.359 8.359 7.675 0.684 RESID 23 (A): HA 4.231 4.231 4.469 -0.238 RESID 23 (A): H 7.772 7.772 7.912 -0.140 RESID 24 (V): HA 3.960 3.960 4.131 -0.171 RESID 24 (V): H 7.992 7.992 8.572 -0.581 RESID 25 (A): HA 4.280 4.280 4.637 -0.357 RESID 25 (A): H 8.314 8.314 7.629 0.685 RESID 26 (S): HA 4.391 4.391 4.176 0.215 RESID 26 (S): H 7.919 7.919 8.384 -0.465 RESID 27 (G): H 8.225 8.225 8.215 0.010 RESID 28 (A): HA 4.370 4.370 4.745 -0.375 RESID 28 (A): H 8.043 8.043 7.564 0.479 RESID 29 (S): HA 4.524 4.524 4.306 0.218 RESID 29 (S): H 8.207 8.207 8.693 -0.486 RESID 30 (L): HA 4.236 4.236 4.474 -0.238 RESID 30 (L): H 8.232 8.232 8.364 -0.132 RESID 31 (G): H 8.404 8.404 8.438 -0.034 RESID 32 (T): HA 4.113 4.113 4.370 -0.257 RESID 32 (T): H 7.953 7.953 7.964 -0.011 RESID 33 (A): HA 4.195 4.195 4.193 0.002 RESID 33 (A): H 8.059 8.059 8.202 -0.143 RESID 34 (F): HA 4.342 4.342 4.369 -0.027 RESID 34 (F): H 8.243 8.243 7.942 0.301 RESID 35 (A): HA 3.985 3.985 4.048 -0.063 RESID 35 (A): H 7.952 7.952 8.082 -0.130 RESID 36 (A): HA 4.170 4.170 4.172 -0.002 RESID 36 (A): H 7.799 7.799 7.537 0.262 RESID 37 (I): HA 3.917 3.917 4.197 -0.280 RESID 37 (I): H 7.795 7.795 7.257 0.538 RESID 38 (L): HA 4.137 4.137 4.263 -0.126 RESID 38 (L): H 7.644 7.644 7.878 -0.234 RESID 39 (G): H 7.839 7.839 7.552 0.287 RESID 40 (V): HA 4.238 4.238 3.816 0.422 RESID 40 (V): H 7.352 7.352 7.688 -0.336 RESID 41 (T): HA 4.393 4.393 4.244 0.149 RESID 41 (T): H 7.981 7.981 7.343 0.638 RESID 42 (L): HA 4.313 4.313 4.479 -0.166 RESID 42 (L): H 8.320 8.320 7.216 1.104 RESID 43 (P): HA 4.381 4.381 4.424 -0.043 RESID 44 (A): HA 3.990 3.990 4.372 -0.382 RESID 44 (A): H 8.649 8.649 8.325 0.324 RESID 45 (W): HA 4.470 4.470 4.732 -0.262 RESID 45 (W): H 7.594 7.594 7.856 -0.262 RESID 46 (A): HA 3.893 3.893 3.386 0.507 RESID 46 (A): H 6.722 6.722 7.386 -0.664 RESID 47 (L): HA 3.983 3.983 3.926 0.057 RESID 47 (L): H 7.313 7.313 8.067 -0.754 RESID 48 (A): HA 4.182 4.182 4.230 -0.048 RESID 48 (A): H 7.949 7.949 7.625 0.324 RESID 49 (A): HA 4.175 4.175 4.267 -0.092 RESID 49 (A): H 8.047 8.047 8.089 -0.042 RESID 50 (A): HA 4.008 4.008 4.766 -0.758 RESID 50 (A): H 8.110 8.110 7.424 0.686 RESID 51 (G): H 8.130 8.130 7.723 0.407 RESID 52 (A): HA 4.013 4.013 4.705 -0.692 RESID 52 (A): H 7.919 7.919 8.008 -0.089 RESID 54 (G): H 8.225 8.225 8.497 -0.272 RESID 55 (A): HA 4.221 4.221 4.122 0.099 RESID 55 (A): H 8.042 8.042 8.093 -0.051 RESID 56 (T): HA 4.120 4.120 4.348 -0.228 RESID 56 (T): H 7.890 7.890 8.295 -0.405 RESID 57 (A): HA 4.384 4.384 4.672 -0.288 RESID 57 (A): H 8.158 8.158 8.322 -0.164 N HA C CA CB H RESID 3 (W): ----- -0.097 ----- ----- ----- 0.041 RESID 4 (I): ----- -0.128 ----- ----- ----- 1.084 RESID 5 (A): ----- -0.116 ----- ----- ----- 0.563 RESID 6 (D): ----- -0.377 ----- ----- ----- 0.374 RESID 7 (Q): ----- -0.344 ----- ----- ----- 0.432 RESID 8 (F): ----- 0.320 ----- ----- ----- 0.075 RESID 9 (G): ----- ----- ----- ----- ----- -0.729 RESID 10 (I): ----- -0.165 ----- ----- ----- -0.029 RESID 11 (H): ----- ----- ----- ----- ----- -0.139 RESID 12 (L): ----- 0.295 ----- ----- ----- 0.397 RESID 13 (A): ----- -0.051 ----- ----- ----- 0.209 RESID 14 (T): ----- -0.071 ----- ----- ----- -0.078 RESID 15 (G): ----- ----- ----- ----- ----- 0.551 RESID 16 (T): ----- -0.532 ----- ----- ----- -0.009 RESID 17 (A): ----- -0.327 ----- ----- ----- 0.146 RESID 18 (R): ----- -0.154 ----- ----- ----- -0.820 RESID 19 (K): ----- 0.067 ----- ----- ----- 0.103 RESID 20 (L): ----- 0.017 ----- ----- ----- 0.548 RESID 21 (L): ----- -0.024 ----- ----- ----- -0.393 RESID 22 (D): ----- -0.245 ----- ----- ----- 0.684 RESID 23 (A): ----- -0.238 ----- ----- ----- -0.140 RESID 24 (V): ----- -0.171 ----- ----- ----- -0.581 RESID 25 (A): ----- -0.357 ----- ----- ----- 0.685 RESID 26 (S): ----- 0.215 ----- ----- ----- -0.465 RESID 27 (G): ----- ----- ----- ----- ----- 0.010 RESID 28 (A): ----- -0.375 ----- ----- ----- 0.479 RESID 29 (S): ----- 0.218 ----- ----- ----- -0.486 RESID 30 (L): ----- -0.238 ----- ----- ----- -0.132 RESID 31 (G): ----- ----- ----- ----- ----- -0.034 RESID 32 (T): ----- -0.257 ----- ----- ----- -0.011 RESID 33 (A): ----- 0.002 ----- ----- ----- -0.143 RESID 34 (F): ----- -0.027 ----- ----- ----- 0.301 RESID 35 (A): ----- -0.063 ----- ----- ----- -0.130 RESID 36 (A): ----- -0.002 ----- ----- ----- 0.262 RESID 37 (I): ----- -0.280 ----- ----- ----- 0.538 RESID 38 (L): ----- -0.126 ----- ----- ----- -0.234 RESID 39 (G): ----- ----- ----- ----- ----- 0.287 RESID 40 (V): ----- 0.422 ----- ----- ----- -0.336 RESID 41 (T): ----- 0.149 ----- ----- ----- 0.638 RESID 42 (L): ----- -0.166 ----- ----- ----- 1.104 RESID 43 (P): ----- -0.043 ----- ----- ----- ----- RESID 44 (A): ----- -0.382 ----- ----- ----- 0.324 RESID 45 (W): ----- -0.262 ----- ----- ----- -0.262 RESID 46 (A): ----- 0.507 ----- ----- ----- -0.664 RESID 47 (L): ----- 0.057 ----- ----- ----- -0.754 RESID 48 (A): ----- -0.048 ----- ----- ----- 0.324 RESID 49 (A): ----- -0.092 ----- ----- ----- -0.042 RESID 50 (A): ----- -0.758 ----- ----- ----- 0.686 RESID 51 (G): ----- ----- ----- ----- ----- 0.407 RESID 52 (A): ----- -0.692 ----- ----- ----- -0.089 RESID 54 (G): ----- ----- ----- ----- ----- -0.272 RESID 55 (A): ----- 0.099 ----- ----- ----- -0.051 RESID 56 (T): ----- -0.228 ----- ----- ----- -0.405 RESID 57 (A): ----- -0.288 ----- ----- ----- -0.164 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 61 Average Difference: 0.049 +/- 0.273 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: 0.443 ppm Count: 54 Average Difference: -0.066 +/- 0.443 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.618 -0.344 RESID 2 (Y): H 7.749 7.749 7.981 -0.232 RESID 3 (W): HA 4.308 4.308 4.970 -0.662 RESID 3 (W): H 8.235 8.235 8.021 0.214 RESID 4 (I): HA 3.561 3.561 3.704 -0.143 RESID 4 (I): H 8.505 8.505 8.123 0.383 RESID 5 (A): HA 4.212 4.212 4.285 -0.073 RESID 5 (A): H 8.059 8.059 7.835 0.224 RESID 6 (D): HA 4.371 4.371 4.784 -0.413 RESID 6 (D): H 8.076 8.076 7.504 0.572 RESID 7 (Q): HA 3.724 3.724 4.031 -0.307 RESID 7 (Q): H 8.055 8.055 7.981 0.074 RESID 8 (F): HA 4.552 4.552 4.075 0.477 RESID 8 (F): H 7.830 7.830 7.611 0.219 RESID 9 (G): H 7.864 7.864 8.705 -0.841 RESID 10 (I): HA 4.087 4.087 4.347 -0.260 RESID 10 (I): H 7.621 7.621 7.698 -0.077 RESID 11 (H): H 8.202 8.202 8.250 -0.048 RESID 12 (L): HA 4.447 4.447 4.268 0.179 RESID 12 (L): H 8.123 8.123 7.749 0.374 RESID 13 (A): HA 4.427 4.427 4.188 0.239 RESID 13 (A): H 8.260 8.260 8.229 0.031 RESID 14 (T): HA 3.990 3.990 4.409 -0.419 RESID 14 (T): H 8.536 8.536 8.212 0.324 RESID 15 (G): H 8.295 8.295 7.712 0.583 RESID 16 (T): HA 3.898 3.898 4.158 -0.260 RESID 16 (T): H 7.981 7.981 7.945 0.036 RESID 17 (A): HA 3.989 3.989 4.498 -0.509 RESID 17 (A): H 8.538 8.538 8.077 0.461 RESID 18 (R): HA 3.933 3.933 4.095 -0.162 RESID 18 (R): H 7.905 7.905 8.818 -0.913 RESID 19 (K): HA 4.126 4.126 4.100 0.026 RESID 19 (K): H 7.745 7.745 8.261 -0.516 RESID 20 (L): HA 4.131 4.131 4.173 -0.042 RESID 20 (L): H 7.926 7.926 7.237 0.689 RESID 21 (L): HA 3.987 3.987 4.019 -0.032 RESID 21 (L): H 8.168 8.168 8.589 -0.421 RESID 22 (D): HA 4.406 4.406 4.638 -0.232 RESID 22 (D): H 8.359 8.359 7.679 0.680 RESID 23 (A): HA 4.231 4.231 4.528 -0.297 RESID 23 (A): H 7.772 7.772 7.976 -0.204 RESID 24 (V): HA 3.960 3.960 4.047 -0.087 RESID 24 (V): H 7.992 7.992 8.508 -0.516 RESID 25 (A): HA 4.280 4.280 4.422 -0.142 RESID 25 (A): H 8.314 8.314 7.559 0.755 RESID 26 (S): HA 4.391 4.391 4.162 0.230 RESID 26 (S): H 7.919 7.919 8.204 -0.285 RESID 27 (G): H 8.225 8.225 7.572 0.653 RESID 28 (A): HA 4.370 4.370 4.701 -0.331 RESID 28 (A): H 8.043 8.043 7.545 0.498 RESID 29 (S): HA 4.524 4.524 4.331 0.193 RESID 29 (S): H 8.207 8.207 8.797 -0.590 RESID 30 (L): HA 4.236 4.236 4.497 -0.261 RESID 30 (L): H 8.232 8.232 8.589 -0.357 RESID 31 (G): H 8.404 8.404 8.422 -0.018 RESID 32 (T): HA 4.113 4.113 4.369 -0.256 RESID 32 (T): H 7.953 7.953 7.876 0.077 RESID 33 (A): HA 4.195 4.195 4.163 0.032 RESID 33 (A): H 8.059 8.059 8.130 -0.071 RESID 34 (F): HA 4.342 4.342 4.387 -0.045 RESID 34 (F): H 8.243 8.243 8.037 0.206 RESID 35 (A): HA 3.985 3.985 4.065 -0.080 RESID 35 (A): H 7.952 7.952 7.928 0.024 RESID 36 (A): HA 4.170 4.170 4.252 -0.082 RESID 36 (A): H 7.799 7.799 7.503 0.296 RESID 37 (I): HA 3.917 3.917 3.993 -0.076 RESID 37 (I): H 7.795 7.795 7.176 0.619 RESID 38 (L): HA 4.137 4.137 4.109 0.028 RESID 38 (L): H 7.644 7.644 7.798 -0.154 RESID 39 (G): H 7.839 7.839 7.195 0.644 RESID 40 (V): HA 4.238 4.238 3.786 0.452 RESID 40 (V): H 7.352 7.352 7.399 -0.047 RESID 41 (T): HA 4.393 4.393 4.291 0.102 RESID 41 (T): H 7.981 7.981 7.330 0.651 RESID 42 (L): HA 4.313 4.313 4.541 -0.228 RESID 42 (L): H 8.320 8.320 7.260 1.060 RESID 43 (P): HA 4.381 4.381 4.433 -0.052 RESID 44 (A): HA 3.990 3.990 4.375 -0.385 RESID 44 (A): H 8.649 8.649 8.296 0.353 RESID 45 (W): HA 4.470 4.470 4.751 -0.281 RESID 45 (W): H 7.594 7.594 7.705 -0.111 RESID 46 (A): HA 3.893 3.893 3.270 0.623 RESID 46 (A): H 6.722 6.722 7.352 -0.630 RESID 47 (L): HA 3.983 3.983 3.950 0.033 RESID 47 (L): H 7.313 7.313 8.071 -0.758 RESID 48 (A): HA 4.182 4.182 4.239 -0.057 RESID 48 (A): H 7.949 7.949 7.369 0.580 RESID 49 (A): HA 4.175 4.175 4.162 0.013 RESID 49 (A): H 8.047 8.047 8.227 -0.180 RESID 50 (A): HA 4.008 4.008 4.429 -0.421 RESID 50 (A): H 8.110 8.110 7.391 0.719 RESID 51 (G): H 8.130 8.130 7.810 0.320 RESID 52 (A): HA 4.013 4.013 4.714 -0.701 RESID 52 (A): H 7.919 7.919 7.992 -0.073 RESID 54 (G): H 8.225 8.225 8.588 -0.363 RESID 55 (A): HA 4.221 4.221 4.694 -0.473 RESID 55 (A): H 8.042 8.042 7.802 0.240 RESID 56 (T): HA 4.120 4.120 4.358 -0.238 RESID 56 (T): H 7.890 7.890 8.533 -0.643 RESID 57 (A): HA 4.384 4.384 4.778 -0.394 RESID 57 (A): H 8.158 8.158 8.258 -0.100 N HA C CA CB H RESID 3 (W): ----- -0.662 ----- ----- ----- 0.214 RESID 4 (I): ----- -0.143 ----- ----- ----- 0.383 RESID 5 (A): ----- -0.073 ----- ----- ----- 0.224 RESID 6 (D): ----- -0.413 ----- ----- ----- 0.572 RESID 7 (Q): ----- -0.307 ----- ----- ----- 0.074 RESID 8 (F): ----- 0.477 ----- ----- ----- 0.219 RESID 9 (G): ----- ----- ----- ----- ----- -0.841 RESID 10 (I): ----- -0.260 ----- ----- ----- -0.077 RESID 11 (H): ----- ----- ----- ----- ----- -0.048 RESID 12 (L): ----- 0.179 ----- ----- ----- 0.374 RESID 13 (A): ----- 0.239 ----- ----- ----- 0.031 RESID 14 (T): ----- -0.419 ----- ----- ----- 0.324 RESID 15 (G): ----- ----- ----- ----- ----- 0.583 RESID 16 (T): ----- -0.260 ----- ----- ----- 0.036 RESID 17 (A): ----- -0.509 ----- ----- ----- 0.461 RESID 18 (R): ----- -0.162 ----- ----- ----- -0.913 RESID 19 (K): ----- 0.026 ----- ----- ----- -0.516 RESID 20 (L): ----- -0.042 ----- ----- ----- 0.689 RESID 21 (L): ----- -0.032 ----- ----- ----- -0.421 RESID 22 (D): ----- -0.232 ----- ----- ----- 0.680 RESID 23 (A): ----- -0.297 ----- ----- ----- -0.204 RESID 24 (V): ----- -0.087 ----- ----- ----- -0.516 RESID 25 (A): ----- -0.142 ----- ----- ----- 0.755 RESID 26 (S): ----- 0.230 ----- ----- ----- -0.285 RESID 27 (G): ----- ----- ----- ----- ----- 0.653 RESID 28 (A): ----- -0.331 ----- ----- ----- 0.498 RESID 29 (S): ----- 0.193 ----- ----- ----- -0.590 RESID 30 (L): ----- -0.261 ----- ----- ----- -0.357 RESID 31 (G): ----- ----- ----- ----- ----- -0.018 RESID 32 (T): ----- -0.256 ----- ----- ----- 0.077 RESID 33 (A): ----- 0.032 ----- ----- ----- -0.071 RESID 34 (F): ----- -0.045 ----- ----- ----- 0.206 RESID 35 (A): ----- -0.080 ----- ----- ----- 0.024 RESID 36 (A): ----- -0.082 ----- ----- ----- 0.296 RESID 37 (I): ----- -0.076 ----- ----- ----- 0.619 RESID 38 (L): ----- 0.028 ----- ----- ----- -0.154 RESID 39 (G): ----- ----- ----- ----- ----- 0.644 RESID 40 (V): ----- 0.452 ----- ----- ----- -0.047 RESID 41 (T): ----- 0.102 ----- ----- ----- 0.651 RESID 42 (L): ----- -0.228 ----- ----- ----- 1.060 RESID 43 (P): ----- -0.052 ----- ----- ----- ----- RESID 44 (A): ----- -0.385 ----- ----- ----- 0.353 RESID 45 (W): ----- -0.281 ----- ----- ----- -0.111 RESID 46 (A): ----- 0.623 ----- ----- ----- -0.630 RESID 47 (L): ----- 0.033 ----- ----- ----- -0.758 RESID 48 (A): ----- -0.057 ----- ----- ----- 0.580 RESID 49 (A): ----- 0.013 ----- ----- ----- -0.180 RESID 50 (A): ----- -0.421 ----- ----- ----- 0.719 RESID 51 (G): ----- ----- ----- ----- ----- 0.320 RESID 52 (A): ----- -0.701 ----- ----- ----- -0.073 RESID 54 (G): ----- ----- ----- ----- ----- -0.363 RESID 55 (A): ----- -0.473 ----- ----- ----- 0.240 RESID 56 (T): ----- -0.238 ----- ----- ----- -0.643 RESID 57 (A): ----- -0.394 ----- ----- ----- -0.100 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 61 Average Difference: 0.068 +/- 0.283 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: 0.466 ppm Count: 54 Average Difference: -0.082 +/- 0.463 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.303 -0.029 RESID 2 (Y): H 7.749 7.749 8.207 -0.458 RESID 3 (W): HA 4.308 4.308 4.585 -0.277 RESID 3 (W): H 8.235 8.235 7.790 0.445 RESID 4 (I): HA 3.561 3.561 3.435 0.126 RESID 4 (I): H 8.505 8.505 7.847 0.658 RESID 5 (A): HA 4.212 4.212 3.903 0.309 RESID 5 (A): H 8.059 8.059 7.239 0.820 RESID 6 (D): HA 4.371 4.371 4.580 -0.209 RESID 6 (D): H 8.076 8.076 7.277 0.799 RESID 7 (Q): HA 3.724 3.724 4.085 -0.361 RESID 7 (Q): H 8.055 8.055 7.803 0.252 RESID 8 (F): HA 4.552 4.552 4.478 0.074 RESID 8 (F): H 7.830 7.830 7.825 0.005 RESID 9 (G): H 7.864 7.864 8.868 -1.004 RESID 10 (I): HA 4.087 4.087 4.398 -0.311 RESID 10 (I): H 7.621 7.621 7.972 -0.351 RESID 11 (H): H 8.202 8.202 8.171 0.031 RESID 12 (L): HA 4.447 4.447 3.914 0.533 RESID 12 (L): H 8.123 8.123 7.559 0.564 RESID 13 (A): HA 4.427 4.427 4.128 0.299 RESID 13 (A): H 8.260 8.260 8.136 0.124 RESID 14 (T): HA 3.990 3.990 4.364 -0.374 RESID 14 (T): H 8.536 8.536 8.191 0.345 RESID 15 (G): H 8.295 8.295 7.671 0.624 RESID 16 (T): HA 3.898 3.898 4.147 -0.249 RESID 16 (T): H 7.981 7.981 7.931 0.050 RESID 17 (A): HA 3.989 3.989 4.402 -0.413 RESID 17 (A): H 8.538 8.538 7.753 0.785 RESID 18 (R): HA 3.933 3.933 4.104 -0.171 RESID 18 (R): H 7.905 7.905 8.754 -0.849 RESID 19 (K): HA 4.126 4.126 4.121 0.005 RESID 19 (K): H 7.745 7.745 8.297 -0.552 RESID 20 (L): HA 4.131 4.131 4.180 -0.049 RESID 20 (L): H 7.926 7.926 7.574 0.352 RESID 21 (L): HA 3.987 3.987 4.026 -0.039 RESID 21 (L): H 8.168 8.168 8.287 -0.119 RESID 22 (D): HA 4.406 4.406 4.690 -0.284 RESID 22 (D): H 8.359 8.359 7.647 0.712 RESID 23 (A): HA 4.231 4.231 4.505 -0.274 RESID 23 (A): H 7.772 7.772 7.926 -0.153 RESID 24 (V): HA 3.960 3.960 4.090 -0.130 RESID 24 (V): H 7.992 7.992 8.726 -0.734 RESID 25 (A): HA 4.280 4.280 4.547 -0.267 RESID 25 (A): H 8.314 8.314 7.583 0.731 RESID 26 (S): HA 4.391 4.391 4.159 0.232 RESID 26 (S): H 7.919 7.919 8.191 -0.272 RESID 27 (G): H 8.225 8.225 7.729 0.496 RESID 28 (A): HA 4.370 4.370 4.815 -0.445 RESID 28 (A): H 8.043 8.043 7.541 0.502 RESID 29 (S): HA 4.524 4.524 4.325 0.199 RESID 29 (S): H 8.207 8.207 8.765 -0.558 RESID 30 (L): HA 4.236 4.236 4.414 -0.178 RESID 30 (L): H 8.232 8.232 8.505 -0.273 RESID 31 (G): H 8.404 8.404 8.228 0.176 RESID 32 (T): HA 4.113 4.113 4.381 -0.268 RESID 32 (T): H 7.953 7.953 7.945 0.008 RESID 33 (A): HA 4.195 4.195 4.210 -0.015 RESID 33 (A): H 8.059 8.059 8.299 -0.240 RESID 34 (F): HA 4.342 4.342 4.309 0.033 RESID 34 (F): H 8.243 8.243 8.155 0.088 RESID 35 (A): HA 3.985 3.985 4.065 -0.080 RESID 35 (A): H 7.952 7.952 8.057 -0.105 RESID 36 (A): HA 4.170 4.170 4.206 -0.036 RESID 36 (A): H 7.799 7.799 7.450 0.349 RESID 37 (I): HA 3.917 3.917 4.037 -0.120 RESID 37 (I): H 7.795 7.795 7.155 0.640 RESID 38 (L): HA 4.137 4.137 4.350 -0.213 RESID 38 (L): H 7.644 7.644 7.910 -0.266 RESID 39 (G): H 7.839 7.839 7.310 0.529 RESID 40 (V): HA 4.238 4.238 3.828 0.410 RESID 40 (V): H 7.352 7.352 7.752 -0.400 RESID 41 (T): HA 4.393 4.393 4.302 0.091 RESID 41 (T): H 7.981 7.981 7.495 0.486 RESID 42 (L): HA 4.313 4.313 4.579 -0.266 RESID 42 (L): H 8.320 8.320 7.346 0.974 RESID 43 (P): HA 4.381 4.381 4.450 -0.069 RESID 44 (A): HA 3.990 3.990 4.397 -0.407 RESID 44 (A): H 8.649 8.649 8.329 0.320 RESID 45 (W): HA 4.470 4.470 4.751 -0.281 RESID 45 (W): H 7.594 7.594 7.815 -0.221 RESID 46 (A): HA 3.893 3.893 3.346 0.547 RESID 46 (A): H 6.722 6.722 7.312 -0.590 RESID 47 (L): HA 3.983 3.983 3.956 0.027 RESID 47 (L): H 7.313 7.313 8.222 -0.909 RESID 48 (A): HA 4.182 4.182 4.278 -0.096 RESID 48 (A): H 7.949 7.949 7.861 0.088 RESID 49 (A): HA 4.175 4.175 4.206 -0.031 RESID 49 (A): H 8.047 8.047 7.946 0.102 RESID 50 (A): HA 4.008 4.008 4.090 -0.082 RESID 50 (A): H 8.110 8.110 7.651 0.459 RESID 51 (G): H 8.130 8.130 7.612 0.518 RESID 52 (A): HA 4.013 4.013 4.694 -0.681 RESID 52 (A): H 7.919 7.919 7.550 0.369 RESID 54 (G): H 8.225 8.225 8.488 -0.263 RESID 55 (A): HA 4.221 4.221 4.311 -0.090 RESID 55 (A): H 8.042 8.042 7.679 0.363 RESID 56 (T): HA 4.120 4.120 4.369 -0.249 RESID 56 (T): H 7.890 7.890 8.525 -0.635 RESID 57 (A): HA 4.384 4.384 4.536 -0.152 RESID 57 (A): H 8.158 8.158 8.346 -0.188 N HA C CA CB H RESID 3 (W): ----- -0.277 ----- ----- ----- 0.445 RESID 4 (I): ----- 0.126 ----- ----- ----- 0.658 RESID 5 (A): ----- 0.309 ----- ----- ----- 0.820 RESID 6 (D): ----- -0.209 ----- ----- ----- 0.799 RESID 7 (Q): ----- -0.361 ----- ----- ----- 0.252 RESID 8 (F): ----- 0.074 ----- ----- ----- 0.005 RESID 9 (G): ----- ----- ----- ----- ----- -1.004 RESID 10 (I): ----- -0.311 ----- ----- ----- -0.351 RESID 11 (H): ----- ----- ----- ----- ----- 0.031 RESID 12 (L): ----- 0.533 ----- ----- ----- 0.564 RESID 13 (A): ----- 0.299 ----- ----- ----- 0.124 RESID 14 (T): ----- -0.374 ----- ----- ----- 0.345 RESID 15 (G): ----- ----- ----- ----- ----- 0.624 RESID 16 (T): ----- -0.249 ----- ----- ----- 0.050 RESID 17 (A): ----- -0.413 ----- ----- ----- 0.785 RESID 18 (R): ----- -0.171 ----- ----- ----- -0.849 RESID 19 (K): ----- 0.005 ----- ----- ----- -0.552 RESID 20 (L): ----- -0.049 ----- ----- ----- 0.352 RESID 21 (L): ----- -0.039 ----- ----- ----- -0.119 RESID 22 (D): ----- -0.284 ----- ----- ----- 0.712 RESID 23 (A): ----- -0.274 ----- ----- ----- -0.153 RESID 24 (V): ----- -0.130 ----- ----- ----- -0.734 RESID 25 (A): ----- -0.267 ----- ----- ----- 0.731 RESID 26 (S): ----- 0.232 ----- ----- ----- -0.272 RESID 27 (G): ----- ----- ----- ----- ----- 0.496 RESID 28 (A): ----- -0.445 ----- ----- ----- 0.502 RESID 29 (S): ----- 0.199 ----- ----- ----- -0.558 RESID 30 (L): ----- -0.178 ----- ----- ----- -0.273 RESID 31 (G): ----- ----- ----- ----- ----- 0.176 RESID 32 (T): ----- -0.268 ----- ----- ----- 0.008 RESID 33 (A): ----- -0.015 ----- ----- ----- -0.240 RESID 34 (F): ----- 0.033 ----- ----- ----- 0.088 RESID 35 (A): ----- -0.080 ----- ----- ----- -0.105 RESID 36 (A): ----- -0.036 ----- ----- ----- 0.349 RESID 37 (I): ----- -0.120 ----- ----- ----- 0.640 RESID 38 (L): ----- -0.213 ----- ----- ----- -0.266 RESID 39 (G): ----- ----- ----- ----- ----- 0.529 RESID 40 (V): ----- 0.410 ----- ----- ----- -0.400 RESID 41 (T): ----- 0.091 ----- ----- ----- 0.486 RESID 42 (L): ----- -0.266 ----- ----- ----- 0.974 RESID 43 (P): ----- -0.069 ----- ----- ----- ----- RESID 44 (A): ----- -0.407 ----- ----- ----- 0.320 RESID 45 (W): ----- -0.281 ----- ----- ----- -0.221 RESID 46 (A): ----- 0.547 ----- ----- ----- -0.590 RESID 47 (L): ----- 0.027 ----- ----- ----- -0.909 RESID 48 (A): ----- -0.096 ----- ----- ----- 0.088 RESID 49 (A): ----- -0.031 ----- ----- ----- 0.102 RESID 50 (A): ----- -0.082 ----- ----- ----- 0.459 RESID 51 (G): ----- ----- ----- ----- ----- 0.518 RESID 52 (A): ----- -0.681 ----- ----- ----- 0.369 RESID 54 (G): ----- ----- ----- ----- ----- -0.263 RESID 55 (A): ----- -0.090 ----- ----- ----- 0.363 RESID 56 (T): ----- -0.249 ----- ----- ----- -0.635 RESID 57 (A): ----- -0.152 ----- ----- ----- -0.188 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 61 Average Difference: 0.034 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 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: 0.499 ppm Count: 54 Average Difference: -0.086 +/- 0.497 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.628 -0.354 RESID 2 (Y): H 7.749 7.749 8.027 -0.278 RESID 3 (W): HA 4.308 4.308 4.916 -0.608 RESID 3 (W): H 8.235 8.235 8.075 0.160 RESID 4 (I): HA 3.561 3.561 3.729 -0.168 RESID 4 (I): H 8.505 8.505 8.118 0.387 RESID 5 (A): HA 4.212 4.212 4.246 -0.034 RESID 5 (A): H 8.059 8.059 7.947 0.112 RESID 6 (D): HA 4.371 4.371 4.673 -0.302 RESID 6 (D): H 8.076 8.076 7.622 0.454 RESID 7 (Q): HA 3.724 3.724 3.995 -0.271 RESID 7 (Q): H 8.055 8.055 8.045 0.010 RESID 8 (F): HA 4.552 4.552 4.108 0.444 RESID 8 (F): H 7.830 7.830 7.692 0.138 RESID 9 (G): H 7.864 7.864 8.706 -0.842 RESID 10 (I): HA 4.087 4.087 4.280 -0.193 RESID 10 (I): H 7.621 7.621 7.804 -0.183 RESID 11 (H): H 8.202 8.202 8.338 -0.136 RESID 12 (L): HA 4.447 4.447 4.815 -0.368 RESID 12 (L): H 8.123 8.123 7.469 0.654 RESID 13 (A): HA 4.427 4.427 4.132 0.295 RESID 13 (A): H 8.260 8.260 8.584 -0.324 RESID 14 (T): HA 3.990 3.990 4.143 -0.153 RESID 14 (T): H 8.536 8.536 8.363 0.173 RESID 15 (G): H 8.295 8.295 8.425 -0.130 RESID 16 (T): HA 3.898 3.898 4.395 -0.497 RESID 16 (T): H 7.981 7.981 7.815 0.166 RESID 17 (A): HA 3.989 3.989 4.247 -0.258 RESID 17 (A): H 8.538 8.538 8.332 0.206 RESID 18 (R): HA 3.933 3.933 4.112 -0.179 RESID 18 (R): H 7.905 7.905 8.734 -0.829 RESID 19 (K): HA 4.126 4.126 4.079 0.047 RESID 19 (K): H 7.745 7.745 7.456 0.289 RESID 20 (L): HA 4.131 4.131 4.104 0.027 RESID 20 (L): H 7.926 7.926 7.543 0.383 RESID 21 (L): HA 3.987 3.987 4.007 -0.020 RESID 21 (L): H 8.168 8.168 8.492 -0.324 RESID 22 (D): HA 4.406 4.406 4.676 -0.270 RESID 22 (D): H 8.359 8.359 7.648 0.711 RESID 23 (A): HA 4.231 4.231 4.508 -0.277 RESID 23 (A): H 7.772 7.772 7.970 -0.198 RESID 24 (V): HA 3.960 3.960 4.082 -0.122 RESID 24 (V): H 7.992 7.992 8.717 -0.725 RESID 25 (A): HA 4.280 4.280 4.513 -0.233 RESID 25 (A): H 8.314 8.314 7.591 0.723 RESID 26 (S): HA 4.391 4.391 4.165 0.226 RESID 26 (S): H 7.919 7.919 8.138 -0.219 RESID 27 (G): H 8.225 8.225 7.725 0.500 RESID 28 (A): HA 4.370 4.370 4.784 -0.414 RESID 28 (A): H 8.043 8.043 7.577 0.466 RESID 29 (S): HA 4.524 4.524 4.282 0.242 RESID 29 (S): H 8.207 8.207 8.700 -0.493 RESID 30 (L): HA 4.236 4.236 4.498 -0.262 RESID 30 (L): H 8.232 8.232 8.353 -0.121 RESID 31 (G): H 8.404 8.404 8.411 -0.007 RESID 32 (T): HA 4.113 4.113 4.355 -0.242 RESID 32 (T): H 7.953 7.953 7.936 0.017 RESID 33 (A): HA 4.195 4.195 4.175 0.020 RESID 33 (A): H 8.059 8.059 8.150 -0.091 RESID 34 (F): HA 4.342 4.342 4.321 0.021 RESID 34 (F): H 8.243 8.243 8.144 0.099 RESID 35 (A): HA 3.985 3.985 4.044 -0.059 RESID 35 (A): H 7.952 7.952 8.008 -0.056 RESID 36 (A): HA 4.170 4.170 4.159 0.011 RESID 36 (A): H 7.799 7.799 7.496 0.303 RESID 37 (I): HA 3.917 3.917 4.132 -0.215 RESID 37 (I): H 7.795 7.795 7.229 0.566 RESID 38 (L): HA 4.137 4.137 4.242 -0.105 RESID 38 (L): H 7.644 7.644 7.765 -0.121 RESID 39 (G): H 7.839 7.839 7.534 0.305 RESID 40 (V): HA 4.238 4.238 3.803 0.435 RESID 40 (V): H 7.352 7.352 7.673 -0.321 RESID 41 (T): HA 4.393 4.393 4.262 0.131 RESID 41 (T): H 7.981 7.981 7.414 0.567 RESID 42 (L): HA 4.313 4.313 4.521 -0.208 RESID 42 (L): H 8.320 8.320 7.272 1.048 RESID 43 (P): HA 4.381 4.381 4.434 -0.053 RESID 44 (A): HA 3.990 3.990 4.383 -0.393 RESID 44 (A): H 8.649 8.649 8.311 0.338 RESID 45 (W): HA 4.470 4.470 4.780 -0.310 RESID 45 (W): H 7.594 7.594 7.741 -0.147 RESID 46 (A): HA 3.893 3.893 3.417 0.476 RESID 46 (A): H 6.722 6.722 7.312 -0.590 RESID 47 (L): HA 3.983 3.983 3.952 0.031 RESID 47 (L): H 7.313 7.313 8.046 -0.733 RESID 48 (A): HA 4.182 4.182 4.186 -0.004 RESID 48 (A): H 7.949 7.949 7.898 0.051 RESID 49 (A): HA 4.175 4.175 4.151 0.024 RESID 49 (A): H 8.047 8.047 7.922 0.125 RESID 50 (A): HA 4.008 4.008 4.423 -0.415 RESID 50 (A): H 8.110 8.110 7.407 0.703 RESID 51 (G): H 8.130 8.130 7.912 0.218 RESID 52 (A): HA 4.013 4.013 4.466 -0.453 RESID 52 (A): H 7.919 7.919 7.452 0.467 RESID 54 (G): H 8.225 8.225 8.901 -0.676 RESID 55 (A): HA 4.221 4.221 4.739 -0.518 RESID 55 (A): H 8.042 8.042 7.982 0.060 RESID 56 (T): HA 4.120 4.120 4.298 -0.178 RESID 56 (T): H 7.890 7.890 8.506 -0.616 RESID 57 (A): HA 4.384 4.384 4.719 -0.335 RESID 57 (A): H 8.158 8.158 8.222 -0.064 N HA C CA CB H RESID 3 (W): ----- -0.608 ----- ----- ----- 0.160 RESID 4 (I): ----- -0.168 ----- ----- ----- 0.387 RESID 5 (A): ----- -0.034 ----- ----- ----- 0.112 RESID 6 (D): ----- -0.302 ----- ----- ----- 0.454 RESID 7 (Q): ----- -0.271 ----- ----- ----- 0.010 RESID 8 (F): ----- 0.444 ----- ----- ----- 0.138 RESID 9 (G): ----- ----- ----- ----- ----- -0.842 RESID 10 (I): ----- -0.193 ----- ----- ----- -0.183 RESID 11 (H): ----- ----- ----- ----- ----- -0.136 RESID 12 (L): ----- -0.368 ----- ----- ----- 0.654 RESID 13 (A): ----- 0.295 ----- ----- ----- -0.324 RESID 14 (T): ----- -0.153 ----- ----- ----- 0.173 RESID 15 (G): ----- ----- ----- ----- ----- -0.130 RESID 16 (T): ----- -0.497 ----- ----- ----- 0.166 RESID 17 (A): ----- -0.258 ----- ----- ----- 0.206 RESID 18 (R): ----- -0.179 ----- ----- ----- -0.829 RESID 19 (K): ----- 0.047 ----- ----- ----- 0.289 RESID 20 (L): ----- 0.027 ----- ----- ----- 0.383 RESID 21 (L): ----- -0.020 ----- ----- ----- -0.324 RESID 22 (D): ----- -0.270 ----- ----- ----- 0.711 RESID 23 (A): ----- -0.277 ----- ----- ----- -0.198 RESID 24 (V): ----- -0.122 ----- ----- ----- -0.725 RESID 25 (A): ----- -0.233 ----- ----- ----- 0.723 RESID 26 (S): ----- 0.226 ----- ----- ----- -0.219 RESID 27 (G): ----- ----- ----- ----- ----- 0.500 RESID 28 (A): ----- -0.414 ----- ----- ----- 0.466 RESID 29 (S): ----- 0.242 ----- ----- ----- -0.493 RESID 30 (L): ----- -0.262 ----- ----- ----- -0.121 RESID 31 (G): ----- ----- ----- ----- ----- -0.007 RESID 32 (T): ----- -0.242 ----- ----- ----- 0.017 RESID 33 (A): ----- 0.020 ----- ----- ----- -0.091 RESID 34 (F): ----- 0.021 ----- ----- ----- 0.099 RESID 35 (A): ----- -0.059 ----- ----- ----- -0.056 RESID 36 (A): ----- 0.011 ----- ----- ----- 0.303 RESID 37 (I): ----- -0.215 ----- ----- ----- 0.566 RESID 38 (L): ----- -0.105 ----- ----- ----- -0.121 RESID 39 (G): ----- ----- ----- ----- ----- 0.305 RESID 40 (V): ----- 0.435 ----- ----- ----- -0.321 RESID 41 (T): ----- 0.131 ----- ----- ----- 0.567 RESID 42 (L): ----- -0.208 ----- ----- ----- 1.048 RESID 43 (P): ----- -0.053 ----- ----- ----- ----- RESID 44 (A): ----- -0.393 ----- ----- ----- 0.338 RESID 45 (W): ----- -0.310 ----- ----- ----- -0.147 RESID 46 (A): ----- 0.476 ----- ----- ----- -0.590 RESID 47 (L): ----- 0.031 ----- ----- ----- -0.733 RESID 48 (A): ----- -0.004 ----- ----- ----- 0.051 RESID 49 (A): ----- 0.024 ----- ----- ----- 0.125 RESID 50 (A): ----- -0.415 ----- ----- ----- 0.703 RESID 51 (G): ----- ----- ----- ----- ----- 0.218 RESID 52 (A): ----- -0.453 ----- ----- ----- 0.467 RESID 54 (G): ----- ----- ----- ----- ----- -0.676 RESID 55 (A): ----- -0.518 ----- ----- ----- 0.060 RESID 56 (T): ----- -0.178 ----- ----- ----- -0.616 RESID 57 (A): ----- -0.335 ----- ----- ----- -0.064 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 61 Average Difference: 0.050 +/- 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: 0.000 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: 0.430 ppm Count: 54 Average Difference: -0.040 +/- 0.432 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.306 -0.032 RESID 2 (Y): H 7.749 7.749 7.975 -0.226 RESID 3 (W): HA 4.308 4.308 4.443 -0.135 RESID 3 (W): H 8.235 8.235 8.228 0.007 RESID 4 (I): HA 3.561 3.561 3.772 -0.211 RESID 4 (I): H 8.505 8.505 7.685 0.820 RESID 5 (A): HA 4.212 4.212 4.131 0.081 RESID 5 (A): H 8.059 8.059 8.255 -0.196 RESID 6 (D): HA 4.371 4.371 4.672 -0.301 RESID 6 (D): H 8.076 8.076 7.685 0.391 RESID 7 (Q): HA 3.724 3.724 3.885 -0.161 RESID 7 (Q): H 8.055 8.055 7.806 0.249 RESID 8 (F): HA 4.552 4.552 4.381 0.171 RESID 8 (F): H 7.830 7.830 8.204 -0.374 RESID 9 (G): H 7.864 7.864 8.731 -0.867 RESID 10 (I): HA 4.087 4.087 4.285 -0.198 RESID 10 (I): H 7.621 7.621 7.811 -0.190 RESID 11 (H): H 8.202 8.202 8.130 0.072 RESID 12 (L): HA 4.447 4.447 4.251 0.196 RESID 12 (L): H 8.123 8.123 7.455 0.668 RESID 13 (A): HA 4.427 4.427 4.047 0.380 RESID 13 (A): H 8.260 8.260 8.475 -0.215 RESID 14 (T): HA 3.990 3.990 4.371 -0.381 RESID 14 (T): H 8.536 8.536 8.006 0.530 RESID 15 (G): H 8.295 8.295 7.709 0.586 RESID 16 (T): HA 3.898 3.898 4.027 -0.129 RESID 16 (T): H 7.981 7.981 7.961 0.020 RESID 17 (A): HA 3.989 3.989 4.433 -0.444 RESID 17 (A): H 8.538 8.538 8.284 0.254 RESID 18 (R): HA 3.933 3.933 4.077 -0.144 RESID 18 (R): H 7.905 7.905 8.824 -0.919 RESID 19 (K): HA 4.126 4.126 4.065 0.061 RESID 19 (K): H 7.745 7.745 8.172 -0.427 RESID 20 (L): HA 4.131 4.131 4.099 0.032 RESID 20 (L): H 7.926 7.926 7.298 0.628 RESID 21 (L): HA 3.987 3.987 3.986 0.001 RESID 21 (L): H 8.168 8.168 7.926 0.242 RESID 22 (D): HA 4.406 4.406 4.643 -0.237 RESID 22 (D): H 8.359 8.359 7.685 0.674 RESID 23 (A): HA 4.231 4.231 4.493 -0.262 RESID 23 (A): H 7.772 7.772 7.965 -0.193 RESID 24 (V): HA 3.960 3.960 4.157 -0.197 RESID 24 (V): H 7.992 7.992 8.702 -0.710 RESID 25 (A): HA 4.280 4.280 4.508 -0.228 RESID 25 (A): H 8.314 8.314 7.451 0.863 RESID 26 (S): HA 4.391 4.391 4.165 0.226 RESID 26 (S): H 7.919 7.919 8.219 -0.300 RESID 27 (G): H 8.225 8.225 7.641 0.584 RESID 28 (A): HA 4.370 4.370 4.736 -0.366 RESID 28 (A): H 8.043 8.043 7.604 0.439 RESID 29 (S): HA 4.524 4.524 4.304 0.220 RESID 29 (S): H 8.207 8.207 8.780 -0.573 RESID 30 (L): HA 4.236 4.236 4.372 -0.136 RESID 30 (L): H 8.232 8.232 8.507 -0.275 RESID 31 (G): H 8.404 8.404 8.121 0.283 RESID 32 (T): HA 4.113 4.113 4.332 -0.219 RESID 32 (T): H 7.953 7.953 7.994 -0.041 RESID 33 (A): HA 4.195 4.195 4.182 0.013 RESID 33 (A): H 8.059 8.059 8.209 -0.150 RESID 34 (F): HA 4.342 4.342 4.244 0.098 RESID 34 (F): H 8.243 8.243 8.516 -0.273 RESID 35 (A): HA 3.985 3.985 3.983 0.002 RESID 35 (A): H 7.952 7.952 7.997 -0.045 RESID 36 (A): HA 4.170 4.170 4.271 -0.101 RESID 36 (A): H 7.799 7.799 7.808 -0.009 RESID 37 (I): HA 3.917 3.917 4.148 -0.231 RESID 37 (I): H 7.795 7.795 7.178 0.617 RESID 38 (L): HA 4.137 4.137 4.606 -0.469 RESID 38 (L): H 7.644 7.644 7.886 -0.242 RESID 39 (G): H 7.839 7.839 7.404 0.435 RESID 40 (V): HA 4.238 4.238 3.806 0.432 RESID 40 (V): H 7.352 7.352 7.524 -0.172 RESID 41 (T): HA 4.393 4.393 4.266 0.127 RESID 41 (T): H 7.981 7.981 7.425 0.556 RESID 42 (L): HA 4.313 4.313 4.587 -0.274 RESID 42 (L): H 8.320 8.320 7.516 0.804 RESID 43 (P): HA 4.381 4.381 4.387 -0.006 RESID 44 (A): HA 3.990 3.990 4.375 -0.385 RESID 44 (A): H 8.649 8.649 8.295 0.354 RESID 45 (W): HA 4.470 4.470 4.731 -0.261 RESID 45 (W): H 7.594 7.594 7.708 -0.114 RESID 46 (A): HA 3.893 3.893 3.294 0.599 RESID 46 (A): H 6.722 6.722 7.256 -0.534 RESID 47 (L): HA 3.983 3.983 4.022 -0.039 RESID 47 (L): H 7.313 7.313 7.773 -0.460 RESID 48 (A): HA 4.182 4.182 4.144 0.038 RESID 48 (A): H 7.949 7.949 7.975 -0.026 RESID 49 (A): HA 4.175 4.175 4.122 0.053 RESID 49 (A): H 8.047 8.047 7.818 0.229 RESID 50 (A): HA 4.008 4.008 4.136 -0.128 RESID 50 (A): H 8.110 8.110 7.422 0.688 RESID 51 (G): H 8.130 8.130 7.797 0.333 RESID 52 (A): HA 4.013 4.013 4.725 -0.712 RESID 52 (A): H 7.919 7.919 7.878 0.041 RESID 54 (G): H 8.225 8.225 8.841 -0.616 RESID 55 (A): HA 4.221 4.221 4.185 0.036 RESID 55 (A): H 8.042 8.042 7.942 0.100 RESID 56 (T): HA 4.120 4.120 4.556 -0.436 RESID 56 (T): H 7.890 7.890 7.995 -0.105 RESID 57 (A): HA 4.384 4.384 4.652 -0.268 RESID 57 (A): H 8.158 8.158 8.305 -0.147 N HA C CA CB H RESID 3 (W): ----- -0.135 ----- ----- ----- 0.007 RESID 4 (I): ----- -0.211 ----- ----- ----- 0.820 RESID 5 (A): ----- 0.081 ----- ----- ----- -0.196 RESID 6 (D): ----- -0.301 ----- ----- ----- 0.391 RESID 7 (Q): ----- -0.161 ----- ----- ----- 0.249 RESID 8 (F): ----- 0.171 ----- ----- ----- -0.374 RESID 9 (G): ----- ----- ----- ----- ----- -0.867 RESID 10 (I): ----- -0.198 ----- ----- ----- -0.190 RESID 11 (H): ----- ----- ----- ----- ----- 0.072 RESID 12 (L): ----- 0.196 ----- ----- ----- 0.668 RESID 13 (A): ----- 0.380 ----- ----- ----- -0.215 RESID 14 (T): ----- -0.381 ----- ----- ----- 0.530 RESID 15 (G): ----- ----- ----- ----- ----- 0.586 RESID 16 (T): ----- -0.129 ----- ----- ----- 0.020 RESID 17 (A): ----- -0.444 ----- ----- ----- 0.254 RESID 18 (R): ----- -0.144 ----- ----- ----- -0.919 RESID 19 (K): ----- 0.061 ----- ----- ----- -0.427 RESID 20 (L): ----- 0.032 ----- ----- ----- 0.628 RESID 21 (L): ----- 0.001 ----- ----- ----- 0.242 RESID 22 (D): ----- -0.237 ----- ----- ----- 0.674 RESID 23 (A): ----- -0.262 ----- ----- ----- -0.193 RESID 24 (V): ----- -0.197 ----- ----- ----- -0.710 RESID 25 (A): ----- -0.228 ----- ----- ----- 0.863 RESID 26 (S): ----- 0.226 ----- ----- ----- -0.300 RESID 27 (G): ----- ----- ----- ----- ----- 0.584 RESID 28 (A): ----- -0.366 ----- ----- ----- 0.439 RESID 29 (S): ----- 0.220 ----- ----- ----- -0.573 RESID 30 (L): ----- -0.136 ----- ----- ----- -0.275 RESID 31 (G): ----- ----- ----- ----- ----- 0.283 RESID 32 (T): ----- -0.219 ----- ----- ----- -0.041 RESID 33 (A): ----- 0.013 ----- ----- ----- -0.150 RESID 34 (F): ----- 0.098 ----- ----- ----- -0.273 RESID 35 (A): ----- 0.002 ----- ----- ----- -0.045 RESID 36 (A): ----- -0.101 ----- ----- ----- -0.009 RESID 37 (I): ----- -0.231 ----- ----- ----- 0.617 RESID 38 (L): ----- -0.469 ----- ----- ----- -0.242 RESID 39 (G): ----- ----- ----- ----- ----- 0.435 RESID 40 (V): ----- 0.432 ----- ----- ----- -0.172 RESID 41 (T): ----- 0.127 ----- ----- ----- 0.556 RESID 42 (L): ----- -0.274 ----- ----- ----- 0.804 RESID 43 (P): ----- -0.006 ----- ----- ----- ----- RESID 44 (A): ----- -0.385 ----- ----- ----- 0.354 RESID 45 (W): ----- -0.261 ----- ----- ----- -0.114 RESID 46 (A): ----- 0.599 ----- ----- ----- -0.534 RESID 47 (L): ----- -0.039 ----- ----- ----- -0.460 RESID 48 (A): ----- 0.038 ----- ----- ----- -0.026 RESID 49 (A): ----- 0.053 ----- ----- ----- 0.229 RESID 50 (A): ----- -0.128 ----- ----- ----- 0.688 RESID 51 (G): ----- ----- ----- ----- ----- 0.333 RESID 52 (A): ----- -0.712 ----- ----- ----- 0.041 RESID 54 (G): ----- ----- ----- ----- ----- -0.616 RESID 55 (A): ----- 0.036 ----- ----- ----- 0.100 RESID 56 (T): ----- -0.436 ----- ----- ----- -0.105 RESID 57 (A): ----- -0.268 ----- ----- ----- -0.147 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 61 Average Difference: 0.035 +/- 0.264 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: 0.448 ppm Count: 54 Average Difference: -0.057 +/- 0.448 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.522 -0.248 RESID 2 (Y): H 7.749 7.749 8.222 -0.473 RESID 3 (W): HA 4.308 4.308 4.651 -0.343 RESID 3 (W): H 8.235 8.235 7.869 0.366 RESID 4 (I): HA 3.561 3.561 3.729 -0.168 RESID 4 (I): H 8.505 8.505 7.880 0.625 RESID 5 (A): HA 4.212 4.212 4.213 -0.001 RESID 5 (A): H 8.059 8.059 7.474 0.585 RESID 6 (D): HA 4.371 4.371 4.706 -0.335 RESID 6 (D): H 8.076 8.076 7.553 0.523 RESID 7 (Q): HA 3.724 3.724 4.108 -0.384 RESID 7 (Q): H 8.055 8.055 7.520 0.535 RESID 8 (F): HA 4.552 4.552 4.379 0.173 RESID 8 (F): H 7.830 7.830 7.576 0.254 RESID 9 (G): H 7.864 7.864 8.530 -0.666 RESID 10 (I): HA 4.087 4.087 3.998 0.089 RESID 10 (I): H 7.621 7.621 7.565 0.056 RESID 11 (H): H 8.202 8.202 8.198 0.004 RESID 12 (L): HA 4.447 4.447 4.224 0.223 RESID 12 (L): H 8.123 8.123 7.857 0.266 RESID 13 (A): HA 4.427 4.427 4.594 -0.167 RESID 13 (A): H 8.260 8.260 8.245 0.015 RESID 14 (T): HA 3.990 3.990 4.000 -0.010 RESID 14 (T): H 8.536 8.536 8.766 -0.230 RESID 15 (G): H 8.295 8.295 7.852 0.443 RESID 16 (T): HA 3.898 3.898 4.104 -0.206 RESID 16 (T): H 7.981 7.981 8.259 -0.278 RESID 17 (A): HA 3.989 3.989 4.351 -0.362 RESID 17 (A): H 8.538 8.538 8.284 0.254 RESID 18 (R): HA 3.933 3.933 4.089 -0.156 RESID 18 (R): H 7.905 7.905 8.631 -0.726 RESID 19 (K): HA 4.126 4.126 4.074 0.052 RESID 19 (K): H 7.745 7.745 7.953 -0.208 RESID 20 (L): HA 4.131 4.131 4.058 0.073 RESID 20 (L): H 7.926 7.926 7.525 0.401 RESID 21 (L): HA 3.987 3.987 4.011 -0.024 RESID 21 (L): H 8.168 8.168 7.934 0.234 RESID 22 (D): HA 4.406 4.406 4.636 -0.230 RESID 22 (D): H 8.359 8.359 7.446 0.913 RESID 23 (A): HA 4.231 4.231 4.457 -0.226 RESID 23 (A): H 7.772 7.772 8.148 -0.376 RESID 24 (V): HA 3.960 3.960 4.104 -0.144 RESID 24 (V): H 7.992 7.992 8.725 -0.733 RESID 25 (A): HA 4.280 4.280 4.560 -0.280 RESID 25 (A): H 8.314 8.314 7.559 0.755 RESID 26 (S): HA 4.391 4.391 4.179 0.212 RESID 26 (S): H 7.919 7.919 8.156 -0.237 RESID 27 (G): H 8.225 8.225 7.776 0.449 RESID 28 (A): HA 4.370 4.370 4.774 -0.404 RESID 28 (A): H 8.043 8.043 7.587 0.456 RESID 29 (S): HA 4.524 4.524 4.297 0.227 RESID 29 (S): H 8.207 8.207 8.703 -0.496 RESID 30 (L): HA 4.236 4.236 4.445 -0.209 RESID 30 (L): H 8.232 8.232 8.436 -0.204 RESID 31 (G): H 8.404 8.404 8.582 -0.178 RESID 32 (T): HA 4.113 4.113 4.382 -0.269 RESID 32 (T): H 7.953 7.953 7.983 -0.030 RESID 33 (A): HA 4.195 4.195 4.194 0.001 RESID 33 (A): H 8.059 8.059 8.206 -0.147 RESID 34 (F): HA 4.342 4.342 4.393 -0.051 RESID 34 (F): H 8.243 8.243 7.995 0.248 RESID 35 (A): HA 3.985 3.985 4.033 -0.048 RESID 35 (A): H 7.952 7.952 8.084 -0.132 RESID 36 (A): HA 4.170 4.170 4.167 0.003 RESID 36 (A): H 7.799 7.799 7.567 0.232 RESID 37 (I): HA 3.917 3.917 4.167 -0.250 RESID 37 (I): H 7.795 7.795 7.121 0.674 RESID 38 (L): HA 4.137 4.137 3.748 0.389 RESID 38 (L): H 7.644 7.644 7.786 -0.142 RESID 39 (G): H 7.839 7.839 7.440 0.399 RESID 40 (V): HA 4.238 4.238 3.748 0.490 RESID 40 (V): H 7.352 7.352 7.692 -0.340 RESID 41 (T): HA 4.393 4.393 4.274 0.119 RESID 41 (T): H 7.981 7.981 7.341 0.640 RESID 42 (L): HA 4.313 4.313 4.526 -0.213 RESID 42 (L): H 8.320 8.320 7.241 1.079 RESID 43 (P): HA 4.381 4.381 4.410 -0.029 RESID 44 (A): HA 3.990 3.990 4.385 -0.395 RESID 44 (A): H 8.649 8.649 8.308 0.341 RESID 45 (W): HA 4.470 4.470 4.815 -0.345 RESID 45 (W): H 7.594 7.594 7.671 -0.077 RESID 46 (A): HA 3.893 3.893 3.486 0.407 RESID 46 (A): H 6.722 6.722 7.432 -0.710 RESID 47 (L): HA 3.983 3.983 3.891 0.092 RESID 47 (L): H 7.313 7.313 8.033 -0.720 RESID 48 (A): HA 4.182 4.182 4.214 -0.032 RESID 48 (A): H 7.949 7.949 7.654 0.295 RESID 49 (A): HA 4.175 4.175 4.232 -0.057 RESID 49 (A): H 8.047 8.047 8.019 0.028 RESID 50 (A): HA 4.008 4.008 4.731 -0.723 RESID 50 (A): H 8.110 8.110 7.420 0.690 RESID 51 (G): H 8.130 8.130 7.794 0.336 RESID 52 (A): HA 4.013 4.013 4.685 -0.672 RESID 52 (A): H 7.919 7.919 8.032 -0.113 RESID 54 (G): H 8.225 8.225 8.498 -0.273 RESID 55 (A): HA 4.221 4.221 4.319 -0.098 RESID 55 (A): H 8.042 8.042 8.078 -0.036 RESID 56 (T): HA 4.120 4.120 4.343 -0.223 RESID 56 (T): H 7.890 7.890 8.525 -0.635 RESID 57 (A): HA 4.384 4.384 4.528 -0.144 RESID 57 (A): H 8.158 8.158 8.400 -0.242 N HA C CA CB H RESID 3 (W): ----- -0.343 ----- ----- ----- 0.366 RESID 4 (I): ----- -0.168 ----- ----- ----- 0.625 RESID 5 (A): ----- -0.001 ----- ----- ----- 0.585 RESID 6 (D): ----- -0.335 ----- ----- ----- 0.523 RESID 7 (Q): ----- -0.384 ----- ----- ----- 0.535 RESID 8 (F): ----- 0.173 ----- ----- ----- 0.254 RESID 9 (G): ----- ----- ----- ----- ----- -0.666 RESID 10 (I): ----- 0.089 ----- ----- ----- 0.056 RESID 11 (H): ----- ----- ----- ----- ----- 0.004 RESID 12 (L): ----- 0.223 ----- ----- ----- 0.266 RESID 13 (A): ----- -0.167 ----- ----- ----- 0.015 RESID 14 (T): ----- -0.010 ----- ----- ----- -0.230 RESID 15 (G): ----- ----- ----- ----- ----- 0.443 RESID 16 (T): ----- -0.206 ----- ----- ----- -0.278 RESID 17 (A): ----- -0.362 ----- ----- ----- 0.254 RESID 18 (R): ----- -0.156 ----- ----- ----- -0.726 RESID 19 (K): ----- 0.052 ----- ----- ----- -0.208 RESID 20 (L): ----- 0.073 ----- ----- ----- 0.401 RESID 21 (L): ----- -0.024 ----- ----- ----- 0.234 RESID 22 (D): ----- -0.230 ----- ----- ----- 0.913 RESID 23 (A): ----- -0.226 ----- ----- ----- -0.376 RESID 24 (V): ----- -0.144 ----- ----- ----- -0.733 RESID 25 (A): ----- -0.280 ----- ----- ----- 0.755 RESID 26 (S): ----- 0.212 ----- ----- ----- -0.237 RESID 27 (G): ----- ----- ----- ----- ----- 0.449 RESID 28 (A): ----- -0.404 ----- ----- ----- 0.456 RESID 29 (S): ----- 0.227 ----- ----- ----- -0.496 RESID 30 (L): ----- -0.209 ----- ----- ----- -0.204 RESID 31 (G): ----- ----- ----- ----- ----- -0.178 RESID 32 (T): ----- -0.269 ----- ----- ----- -0.030 RESID 33 (A): ----- 0.001 ----- ----- ----- -0.147 RESID 34 (F): ----- -0.051 ----- ----- ----- 0.248 RESID 35 (A): ----- -0.048 ----- ----- ----- -0.132 RESID 36 (A): ----- 0.003 ----- ----- ----- 0.232 RESID 37 (I): ----- -0.250 ----- ----- ----- 0.674 RESID 38 (L): ----- 0.389 ----- ----- ----- -0.142 RESID 39 (G): ----- ----- ----- ----- ----- 0.399 RESID 40 (V): ----- 0.490 ----- ----- ----- -0.340 RESID 41 (T): ----- 0.119 ----- ----- ----- 0.640 RESID 42 (L): ----- -0.213 ----- ----- ----- 1.079 RESID 43 (P): ----- -0.029 ----- ----- ----- ----- RESID 44 (A): ----- -0.395 ----- ----- ----- 0.341 RESID 45 (W): ----- -0.345 ----- ----- ----- -0.077 RESID 46 (A): ----- 0.407 ----- ----- ----- -0.710 RESID 47 (L): ----- 0.092 ----- ----- ----- -0.720 RESID 48 (A): ----- -0.032 ----- ----- ----- 0.295 RESID 49 (A): ----- -0.057 ----- ----- ----- 0.028 RESID 50 (A): ----- -0.723 ----- ----- ----- 0.690 RESID 51 (G): ----- ----- ----- ----- ----- 0.336 RESID 52 (A): ----- -0.672 ----- ----- ----- -0.113 RESID 54 (G): ----- ----- ----- ----- ----- -0.273 RESID 55 (A): ----- -0.098 ----- ----- ----- -0.036 RESID 56 (T): ----- -0.223 ----- ----- ----- -0.635 RESID 57 (A): ----- -0.144 ----- ----- ----- -0.242 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 61 Average Difference: 0.032 +/- 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: 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: 0.454 ppm Count: 54 Average Difference: -0.068 +/- 0.453 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.237 0.037 RESID 2 (Y): H 7.749 7.749 7.737 0.012 RESID 3 (W): HA 4.308 4.308 4.462 -0.154 RESID 3 (W): H 8.235 8.235 7.844 0.391 RESID 4 (I): HA 3.561 3.561 3.200 0.361 RESID 4 (I): H 8.505 8.505 7.482 1.023 RESID 5 (A): HA 4.212 4.212 3.887 0.325 RESID 5 (A): H 8.059 8.059 7.448 0.611 RESID 6 (D): HA 4.371 4.371 4.622 -0.251 RESID 6 (D): H 8.076 8.076 7.346 0.730 RESID 7 (Q): HA 3.724 3.724 3.894 -0.170 RESID 7 (Q): H 8.055 8.055 7.572 0.483 RESID 8 (F): HA 4.552 4.552 4.815 -0.263 RESID 8 (F): H 7.830 7.830 7.276 0.554 RESID 9 (G): H 7.864 7.864 8.869 -1.005 RESID 10 (I): HA 4.087 4.087 4.213 -0.126 RESID 10 (I): H 7.621 7.621 7.486 0.136 RESID 11 (H): H 8.202 8.202 8.524 -0.322 RESID 12 (L): HA 4.447 4.447 4.258 0.189 RESID 12 (L): H 8.123 8.123 8.142 -0.019 RESID 13 (A): HA 4.427 4.427 4.379 0.048 RESID 13 (A): H 8.260 8.260 8.074 0.186 RESID 14 (T): HA 3.990 3.990 4.006 -0.016 RESID 14 (T): H 8.536 8.536 8.260 0.276 RESID 15 (G): H 8.295 8.295 7.842 0.453 RESID 16 (T): HA 3.898 3.898 4.104 -0.206 RESID 16 (T): H 7.981 7.981 8.115 -0.134 RESID 17 (A): HA 3.989 3.989 4.457 -0.468 RESID 17 (A): H 8.538 8.538 8.070 0.468 RESID 18 (R): HA 3.933 3.933 4.095 -0.162 RESID 18 (R): H 7.905 7.905 8.844 -0.939 RESID 19 (K): HA 4.126 4.126 4.080 0.046 RESID 19 (K): H 7.745 7.745 8.367 -0.622 RESID 20 (L): HA 4.131 4.131 4.177 -0.046 RESID 20 (L): H 7.926 7.926 7.273 0.653 RESID 21 (L): HA 3.987 3.987 3.993 -0.006 RESID 21 (L): H 8.168 8.168 8.502 -0.334 RESID 22 (D): HA 4.406 4.406 4.647 -0.241 RESID 22 (D): H 8.359 8.359 7.914 0.445 RESID 23 (A): HA 4.231 4.231 4.360 -0.129 RESID 23 (A): H 7.772 7.772 8.169 -0.397 RESID 24 (V): HA 3.960 3.960 4.173 -0.212 RESID 24 (V): H 7.992 7.992 8.740 -0.748 RESID 25 (A): HA 4.280 4.280 4.518 -0.238 RESID 25 (A): H 8.314 8.314 7.461 0.853 RESID 26 (S): HA 4.391 4.391 4.151 0.240 RESID 26 (S): H 7.919 7.919 8.275 -0.356 RESID 27 (G): H 8.225 8.225 7.638 0.587 RESID 28 (A): HA 4.370 4.370 4.759 -0.389 RESID 28 (A): H 8.043 8.043 7.540 0.503 RESID 29 (S): HA 4.524 4.524 4.326 0.198 RESID 29 (S): H 8.207 8.207 8.691 -0.484 RESID 30 (L): HA 4.236 4.236 4.363 -0.127 RESID 30 (L): H 8.232 8.232 8.330 -0.098 RESID 31 (G): H 8.404 8.404 7.976 0.428 RESID 32 (T): HA 4.113 4.113 4.266 -0.153 RESID 32 (T): H 7.953 7.953 7.881 0.072 RESID 33 (A): HA 4.195 4.195 4.206 -0.011 RESID 33 (A): H 8.059 8.059 8.116 -0.057 RESID 34 (F): HA 4.342 4.342 4.284 0.058 RESID 34 (F): H 8.243 8.243 8.445 -0.202 RESID 35 (A): HA 3.985 3.985 4.286 -0.301 RESID 35 (A): H 7.952 7.952 7.734 0.218 RESID 36 (A): HA 4.170 4.170 4.239 -0.069 RESID 36 (A): H 7.799 7.799 7.613 0.186 RESID 37 (I): HA 3.917 3.917 4.281 -0.364 RESID 37 (I): H 7.795 7.795 6.956 0.839 RESID 38 (L): HA 4.137 4.137 4.382 -0.245 RESID 38 (L): H 7.644 7.644 7.811 -0.167 RESID 39 (G): H 7.839 7.839 7.451 0.388 RESID 40 (V): HA 4.238 4.238 3.846 0.392 RESID 40 (V): H 7.352 7.352 7.464 -0.112 RESID 41 (T): HA 4.393 4.393 4.347 0.046 RESID 41 (T): H 7.981 7.981 7.501 0.480 RESID 42 (L): HA 4.313 4.313 4.594 -0.281 RESID 42 (L): H 8.320 8.320 7.392 0.928 RESID 43 (P): HA 4.381 4.381 4.459 -0.078 RESID 44 (A): HA 3.990 3.990 4.426 -0.436 RESID 44 (A): H 8.649 8.649 8.296 0.353 RESID 45 (W): HA 4.470 4.470 4.810 -0.340 RESID 45 (W): H 7.594 7.594 7.660 -0.066 RESID 46 (A): HA 3.893 3.893 3.467 0.426 RESID 46 (A): H 6.722 6.722 7.405 -0.683 RESID 47 (L): HA 3.983 3.983 4.036 -0.053 RESID 47 (L): H 7.313 7.313 8.088 -0.775 RESID 48 (A): HA 4.182 4.182 4.386 -0.204 RESID 48 (A): H 7.949 7.949 7.694 0.255 RESID 49 (A): HA 4.175 4.175 4.245 -0.070 RESID 49 (A): H 8.047 8.047 8.315 -0.268 RESID 50 (A): HA 4.008 4.008 4.151 -0.143 RESID 50 (A): H 8.110 8.110 7.665 0.445 RESID 51 (G): H 8.130 8.130 7.727 0.403 RESID 52 (A): HA 4.013 4.013 4.951 -0.938 RESID 52 (A): H 7.919 7.919 7.774 0.145 RESID 54 (G): H 8.225 8.225 8.679 -0.454 RESID 55 (A): HA 4.221 4.221 4.431 -0.210 RESID 55 (A): H 8.042 8.042 7.854 0.188 RESID 56 (T): HA 4.120 4.120 4.332 -0.212 RESID 56 (T): H 7.890 7.890 8.058 -0.168 RESID 57 (A): HA 4.384 4.384 4.541 -0.157 RESID 57 (A): H 8.158 8.158 8.217 -0.059 N HA C CA CB H RESID 3 (W): ----- -0.154 ----- ----- ----- 0.391 RESID 4 (I): ----- 0.361 ----- ----- ----- 1.023 RESID 5 (A): ----- 0.325 ----- ----- ----- 0.611 RESID 6 (D): ----- -0.251 ----- ----- ----- 0.730 RESID 7 (Q): ----- -0.170 ----- ----- ----- 0.483 RESID 8 (F): ----- -0.263 ----- ----- ----- 0.554 RESID 9 (G): ----- ----- ----- ----- ----- -1.005 RESID 10 (I): ----- -0.126 ----- ----- ----- 0.136 RESID 11 (H): ----- ----- ----- ----- ----- -0.322 RESID 12 (L): ----- 0.189 ----- ----- ----- -0.019 RESID 13 (A): ----- 0.048 ----- ----- ----- 0.186 RESID 14 (T): ----- -0.016 ----- ----- ----- 0.276 RESID 15 (G): ----- ----- ----- ----- ----- 0.453 RESID 16 (T): ----- -0.206 ----- ----- ----- -0.134 RESID 17 (A): ----- -0.468 ----- ----- ----- 0.468 RESID 18 (R): ----- -0.162 ----- ----- ----- -0.939 RESID 19 (K): ----- 0.046 ----- ----- ----- -0.622 RESID 20 (L): ----- -0.046 ----- ----- ----- 0.653 RESID 21 (L): ----- -0.006 ----- ----- ----- -0.334 RESID 22 (D): ----- -0.241 ----- ----- ----- 0.445 RESID 23 (A): ----- -0.129 ----- ----- ----- -0.397 RESID 24 (V): ----- -0.212 ----- ----- ----- -0.748 RESID 25 (A): ----- -0.238 ----- ----- ----- 0.853 RESID 26 (S): ----- 0.240 ----- ----- ----- -0.356 RESID 27 (G): ----- ----- ----- ----- ----- 0.587 RESID 28 (A): ----- -0.389 ----- ----- ----- 0.503 RESID 29 (S): ----- 0.198 ----- ----- ----- -0.484 RESID 30 (L): ----- -0.127 ----- ----- ----- -0.098 RESID 31 (G): ----- ----- ----- ----- ----- 0.428 RESID 32 (T): ----- -0.153 ----- ----- ----- 0.072 RESID 33 (A): ----- -0.011 ----- ----- ----- -0.057 RESID 34 (F): ----- 0.058 ----- ----- ----- -0.202 RESID 35 (A): ----- -0.301 ----- ----- ----- 0.218 RESID 36 (A): ----- -0.069 ----- ----- ----- 0.186 RESID 37 (I): ----- -0.364 ----- ----- ----- 0.839 RESID 38 (L): ----- -0.245 ----- ----- ----- -0.167 RESID 39 (G): ----- ----- ----- ----- ----- 0.388 RESID 40 (V): ----- 0.392 ----- ----- ----- -0.112 RESID 41 (T): ----- 0.046 ----- ----- ----- 0.480 RESID 42 (L): ----- -0.281 ----- ----- ----- 0.928 RESID 43 (P): ----- -0.078 ----- ----- ----- ----- RESID 44 (A): ----- -0.436 ----- ----- ----- 0.353 RESID 45 (W): ----- -0.340 ----- ----- ----- -0.066 RESID 46 (A): ----- 0.426 ----- ----- ----- -0.683 RESID 47 (L): ----- -0.053 ----- ----- ----- -0.775 RESID 48 (A): ----- -0.204 ----- ----- ----- 0.255 RESID 49 (A): ----- -0.070 ----- ----- ----- -0.268 RESID 50 (A): ----- -0.143 ----- ----- ----- 0.445 RESID 51 (G): ----- ----- ----- ----- ----- 0.403 RESID 52 (A): ----- -0.938 ----- ----- ----- 0.145 RESID 54 (G): ----- ----- ----- ----- ----- -0.454 RESID 55 (A): ----- -0.210 ----- ----- ----- 0.188 RESID 56 (T): ----- -0.212 ----- ----- ----- -0.168 RESID 57 (A): ----- -0.157 ----- ----- ----- -0.059 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 61 Average Difference: 0.044 +/- 0.274 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: 0.491 ppm Count: 54 Average Difference: -0.097 +/- 0.486 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.648 -0.374 RESID 2 (Y): H 7.749 7.749 7.288 0.461 RESID 3 (W): HA 4.308 4.308 4.891 -0.583 RESID 3 (W): H 8.235 8.235 8.033 0.202 RESID 4 (I): HA 3.561 3.561 3.858 -0.297 RESID 4 (I): H 8.505 8.505 7.971 0.534 RESID 5 (A): HA 4.212 4.212 4.362 -0.150 RESID 5 (A): H 8.059 8.059 7.772 0.287 RESID 6 (D): HA 4.371 4.371 4.705 -0.334 RESID 6 (D): H 8.076 8.076 7.630 0.446 RESID 7 (Q): HA 3.724 3.724 4.040 -0.316 RESID 7 (Q): H 8.055 8.055 7.506 0.549 RESID 8 (F): HA 4.552 4.552 4.157 0.395 RESID 8 (F): H 7.830 7.830 7.710 0.120 RESID 9 (G): H 7.864 7.864 8.680 -0.816 RESID 10 (I): HA 4.087 4.087 4.380 -0.293 RESID 10 (I): H 7.621 7.621 7.669 -0.048 RESID 11 (H): H 8.202 8.202 8.580 -0.378 RESID 12 (L): HA 4.447 4.447 4.475 -0.028 RESID 12 (L): H 8.123 8.123 7.283 0.840 RESID 13 (A): HA 4.427 4.427 4.649 -0.222 RESID 13 (A): H 8.260 8.260 8.661 -0.401 RESID 14 (T): HA 3.990 3.990 4.644 -0.654 RESID 14 (T): H 8.536 8.536 8.459 0.077 RESID 15 (G): H 8.295 8.295 7.934 0.361 RESID 16 (T): HA 3.898 3.898 4.510 -0.612 RESID 16 (T): H 7.981 7.981 7.876 0.105 RESID 17 (A): HA 3.989 3.989 4.267 -0.278 RESID 17 (A): H 8.538 8.538 8.329 0.209 RESID 18 (R): HA 3.933 3.933 4.163 -0.230 RESID 18 (R): H 7.905 7.905 8.709 -0.804 RESID 19 (K): HA 4.126 4.126 4.125 0.001 RESID 19 (K): H 7.745 7.745 7.814 -0.069 RESID 20 (L): HA 4.131 4.131 4.112 0.019 RESID 20 (L): H 7.926 7.926 7.589 0.337 RESID 21 (L): HA 3.987 3.987 4.043 -0.056 RESID 21 (L): H 8.168 8.168 7.788 0.380 RESID 22 (D): HA 4.406 4.406 4.679 -0.273 RESID 22 (D): H 8.359 8.359 7.643 0.716 RESID 23 (A): HA 4.231 4.231 4.527 -0.296 RESID 23 (A): H 7.772 7.772 7.964 -0.192 RESID 24 (V): HA 3.960 3.960 4.098 -0.138 RESID 24 (V): H 7.992 7.992 8.711 -0.719 RESID 25 (A): HA 4.280 4.280 4.531 -0.251 RESID 25 (A): H 8.314 8.314 7.568 0.746 RESID 26 (S): HA 4.391 4.391 4.161 0.230 RESID 26 (S): H 7.919 7.919 8.153 -0.234 RESID 27 (G): H 8.225 8.225 7.762 0.463 RESID 28 (A): HA 4.370 4.370 4.745 -0.375 RESID 28 (A): H 8.043 8.043 7.610 0.433 RESID 29 (S): HA 4.524 4.524 4.284 0.240 RESID 29 (S): H 8.207 8.207 8.769 -0.562 RESID 30 (L): HA 4.236 4.236 4.466 -0.230 RESID 30 (L): H 8.232 8.232 8.409 -0.177 RESID 31 (G): H 8.404 8.404 8.464 -0.060 RESID 32 (T): HA 4.113 4.113 4.384 -0.271 RESID 32 (T): H 7.953 7.953 7.981 -0.028 RESID 33 (A): HA 4.195 4.195 4.193 0.002 RESID 33 (A): H 8.059 8.059 8.233 -0.174 RESID 34 (F): HA 4.342 4.342 4.331 0.011 RESID 34 (F): H 8.243 8.243 8.204 0.039 RESID 35 (A): HA 3.985 3.985 4.042 -0.057 RESID 35 (A): H 7.952 7.952 8.059 -0.107 RESID 36 (A): HA 4.170 4.170 4.151 0.019 RESID 36 (A): H 7.799 7.799 7.462 0.337 RESID 37 (I): HA 3.917 3.917 4.126 -0.209 RESID 37 (I): H 7.795 7.795 7.216 0.579 RESID 38 (L): HA 4.137 4.137 4.223 -0.086 RESID 38 (L): H 7.644 7.644 7.739 -0.095 RESID 39 (G): H 7.839 7.839 7.551 0.288 RESID 40 (V): HA 4.238 4.238 3.790 0.448 RESID 40 (V): H 7.352 7.352 7.652 -0.300 RESID 41 (T): HA 4.393 4.393 4.233 0.160 RESID 41 (T): H 7.981 7.981 7.345 0.636 RESID 42 (L): HA 4.313 4.313 4.561 -0.248 RESID 42 (L): H 8.320 8.320 7.185 1.135 RESID 43 (P): HA 4.381 4.381 4.415 -0.034 RESID 44 (A): HA 3.990 3.990 4.380 -0.390 RESID 44 (A): H 8.649 8.649 8.367 0.282 RESID 45 (W): HA 4.470 4.470 4.735 -0.265 RESID 45 (W): H 7.594 7.594 7.930 -0.336 RESID 46 (A): HA 3.893 3.893 3.422 0.471 RESID 46 (A): H 6.722 6.722 7.350 -0.628 RESID 47 (L): HA 3.983 3.983 3.881 0.102 RESID 47 (L): H 7.313 7.313 8.040 -0.727 RESID 48 (A): HA 4.182 4.182 4.022 0.160 RESID 48 (A): H 7.949 7.949 8.166 -0.217 RESID 49 (A): HA 4.175 4.175 4.131 0.044 RESID 49 (A): H 8.047 8.047 7.689 0.358 RESID 50 (A): HA 4.008 4.008 4.060 -0.052 RESID 50 (A): H 8.110 8.110 7.836 0.274 RESID 51 (G): H 8.130 8.130 7.648 0.482 RESID 52 (A): HA 4.013 4.013 4.671 -0.658 RESID 52 (A): H 7.919 7.919 8.014 -0.095 RESID 54 (G): H 8.225 8.225 7.844 0.381 RESID 55 (A): HA 4.221 4.221 4.448 -0.227 RESID 55 (A): H 8.042 8.042 8.224 -0.182 RESID 56 (T): HA 4.120 4.120 4.444 -0.324 RESID 56 (T): H 7.890 7.890 8.049 -0.159 RESID 57 (A): HA 4.384 4.384 4.769 -0.385 RESID 57 (A): H 8.158 8.158 7.918 0.240 N HA C CA CB H RESID 3 (W): ----- -0.583 ----- ----- ----- 0.202 RESID 4 (I): ----- -0.297 ----- ----- ----- 0.534 RESID 5 (A): ----- -0.150 ----- ----- ----- 0.287 RESID 6 (D): ----- -0.334 ----- ----- ----- 0.446 RESID 7 (Q): ----- -0.316 ----- ----- ----- 0.549 RESID 8 (F): ----- 0.395 ----- ----- ----- 0.120 RESID 9 (G): ----- ----- ----- ----- ----- -0.816 RESID 10 (I): ----- -0.293 ----- ----- ----- -0.048 RESID 11 (H): ----- ----- ----- ----- ----- -0.378 RESID 12 (L): ----- -0.028 ----- ----- ----- 0.840 RESID 13 (A): ----- -0.222 ----- ----- ----- -0.401 RESID 14 (T): ----- -0.654 ----- ----- ----- 0.077 RESID 15 (G): ----- ----- ----- ----- ----- 0.361 RESID 16 (T): ----- -0.612 ----- ----- ----- 0.105 RESID 17 (A): ----- -0.278 ----- ----- ----- 0.209 RESID 18 (R): ----- -0.230 ----- ----- ----- -0.804 RESID 19 (K): ----- 0.001 ----- ----- ----- -0.069 RESID 20 (L): ----- 0.019 ----- ----- ----- 0.337 RESID 21 (L): ----- -0.056 ----- ----- ----- 0.380 RESID 22 (D): ----- -0.273 ----- ----- ----- 0.716 RESID 23 (A): ----- -0.296 ----- ----- ----- -0.192 RESID 24 (V): ----- -0.138 ----- ----- ----- -0.719 RESID 25 (A): ----- -0.251 ----- ----- ----- 0.746 RESID 26 (S): ----- 0.230 ----- ----- ----- -0.234 RESID 27 (G): ----- ----- ----- ----- ----- 0.463 RESID 28 (A): ----- -0.375 ----- ----- ----- 0.433 RESID 29 (S): ----- 0.240 ----- ----- ----- -0.562 RESID 30 (L): ----- -0.230 ----- ----- ----- -0.177 RESID 31 (G): ----- ----- ----- ----- ----- -0.060 RESID 32 (T): ----- -0.271 ----- ----- ----- -0.028 RESID 33 (A): ----- 0.002 ----- ----- ----- -0.174 RESID 34 (F): ----- 0.011 ----- ----- ----- 0.039 RESID 35 (A): ----- -0.057 ----- ----- ----- -0.107 RESID 36 (A): ----- 0.019 ----- ----- ----- 0.337 RESID 37 (I): ----- -0.209 ----- ----- ----- 0.579 RESID 38 (L): ----- -0.086 ----- ----- ----- -0.095 RESID 39 (G): ----- ----- ----- ----- ----- 0.288 RESID 40 (V): ----- 0.448 ----- ----- ----- -0.300 RESID 41 (T): ----- 0.160 ----- ----- ----- 0.636 RESID 42 (L): ----- -0.248 ----- ----- ----- 1.135 RESID 43 (P): ----- -0.034 ----- ----- ----- ----- RESID 44 (A): ----- -0.390 ----- ----- ----- 0.282 RESID 45 (W): ----- -0.265 ----- ----- ----- -0.336 RESID 46 (A): ----- 0.471 ----- ----- ----- -0.628 RESID 47 (L): ----- 0.102 ----- ----- ----- -0.727 RESID 48 (A): ----- 0.160 ----- ----- ----- -0.217 RESID 49 (A): ----- 0.044 ----- ----- ----- 0.358 RESID 50 (A): ----- -0.052 ----- ----- ----- 0.274 RESID 51 (G): ----- ----- ----- ----- ----- 0.482 RESID 52 (A): ----- -0.658 ----- ----- ----- -0.095 RESID 54 (G): ----- ----- ----- ----- ----- 0.381 RESID 55 (A): ----- -0.227 ----- ----- ----- -0.182 RESID 56 (T): ----- -0.324 ----- ----- ----- -0.159 RESID 57 (A): ----- -0.385 ----- ----- ----- 0.240 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 61 Average Difference: 0.084 +/- 0.272 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: 0.443 ppm Count: 54 Average Difference: -0.089 +/- 0.438 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.249 0.025 RESID 2 (Y): H 7.749 7.749 7.269 0.479 RESID 3 (W): HA 4.308 4.308 4.523 -0.215 RESID 3 (W): H 8.235 8.235 8.412 -0.177 RESID 4 (I): HA 3.561 3.561 4.060 -0.499 RESID 4 (I): H 8.505 8.505 7.935 0.570 RESID 5 (A): HA 4.212 4.212 4.134 0.078 RESID 5 (A): H 8.059 8.059 7.880 0.179 RESID 6 (D): HA 4.371 4.371 4.539 -0.168 RESID 6 (D): H 8.076 8.076 7.750 0.326 RESID 7 (Q): HA 3.724 3.724 3.820 -0.096 RESID 7 (Q): H 8.055 8.055 7.720 0.335 RESID 8 (F): HA 4.552 4.552 4.329 0.223 RESID 8 (F): H 7.830 7.830 7.776 0.054 RESID 9 (G): H 7.864 7.864 8.152 -0.288 RESID 10 (I): HA 4.087 4.087 4.426 -0.339 RESID 10 (I): H 7.621 7.621 7.828 -0.207 RESID 11 (H): H 8.202 8.202 8.219 -0.017 RESID 12 (L): HA 4.447 4.447 4.256 0.191 RESID 12 (L): H 8.123 8.123 7.712 0.411 RESID 13 (A): HA 4.427 4.427 4.443 -0.016 RESID 13 (A): H 8.260 8.260 8.243 0.017 RESID 14 (T): HA 3.990 3.990 4.145 -0.155 RESID 14 (T): H 8.536 8.536 8.540 -0.004 RESID 15 (G): H 8.295 8.295 7.912 0.383 RESID 16 (T): HA 3.898 3.898 4.493 -0.595 RESID 16 (T): H 7.981 7.981 7.812 0.169 RESID 17 (A): HA 3.989 3.989 4.391 -0.402 RESID 17 (A): H 8.538 8.538 8.310 0.228 RESID 18 (R): HA 3.933 3.933 4.064 -0.131 RESID 18 (R): H 7.905 7.905 8.808 -0.903 RESID 19 (K): HA 4.126 4.126 4.119 0.007 RESID 19 (K): H 7.745 7.745 8.115 -0.370 RESID 20 (L): HA 4.131 4.131 4.124 0.007 RESID 20 (L): H 7.926 7.926 7.649 0.277 RESID 21 (L): HA 3.987 3.987 3.953 0.034 RESID 21 (L): H 8.168 8.168 7.623 0.545 RESID 22 (D): HA 4.406 4.406 4.638 -0.232 RESID 22 (D): H 8.359 8.359 7.677 0.682 RESID 23 (A): HA 4.231 4.231 4.560 -0.329 RESID 23 (A): H 7.772 7.772 7.877 -0.105 RESID 24 (V): HA 3.960 3.960 4.063 -0.103 RESID 24 (V): H 7.992 7.992 8.628 -0.636 RESID 25 (A): HA 4.280 4.280 4.385 -0.104 RESID 25 (A): H 8.314 8.314 7.651 0.663 RESID 26 (S): HA 4.391 4.391 4.190 0.201 RESID 26 (S): H 7.919 7.919 7.790 0.129 RESID 27 (G): H 8.225 8.225 8.468 -0.243 RESID 28 (A): HA 4.370 4.370 4.684 -0.314 RESID 28 (A): H 8.043 8.043 7.586 0.457 RESID 29 (S): HA 4.524 4.524 4.662 -0.138 RESID 29 (S): H 8.207 8.207 8.416 -0.209 RESID 30 (L): HA 4.236 4.236 4.391 -0.155 RESID 30 (L): H 8.232 8.232 8.345 -0.113 RESID 31 (G): H 8.404 8.404 8.449 -0.045 RESID 32 (T): HA 4.113 4.113 4.218 -0.105 RESID 32 (T): H 7.953 7.953 7.995 -0.042 RESID 33 (A): HA 4.195 4.195 4.206 -0.011 RESID 33 (A): H 8.059 8.059 8.215 -0.156 RESID 34 (F): HA 4.342 4.342 4.326 0.016 RESID 34 (F): H 8.243 8.243 8.229 0.014 RESID 35 (A): HA 3.985 3.985 4.152 -0.167 RESID 35 (A): H 7.952 7.952 7.973 -0.021 RESID 36 (A): HA 4.170 4.170 4.158 0.012 RESID 36 (A): H 7.799 7.799 7.528 0.271 RESID 37 (I): HA 3.917 3.917 4.142 -0.225 RESID 37 (I): H 7.795 7.795 7.212 0.583 RESID 38 (L): HA 4.137 4.137 4.196 -0.059 RESID 38 (L): H 7.644 7.644 7.470 0.174 RESID 39 (G): H 7.839 7.839 7.691 0.148 RESID 40 (V): HA 4.238 4.238 3.823 0.415 RESID 40 (V): H 7.352 7.352 7.683 -0.331 RESID 41 (T): HA 4.393 4.393 4.295 0.098 RESID 41 (T): H 7.981 7.981 7.490 0.491 RESID 42 (L): HA 4.313 4.313 4.556 -0.243 RESID 42 (L): H 8.320 8.320 7.338 0.982 RESID 43 (P): HA 4.381 4.381 4.442 -0.061 RESID 44 (A): HA 3.990 3.990 4.392 -0.402 RESID 44 (A): H 8.649 8.649 8.335 0.314 RESID 45 (W): HA 4.470 4.470 4.756 -0.286 RESID 45 (W): H 7.594 7.594 7.838 -0.244 RESID 46 (A): HA 3.893 3.893 3.422 0.471 RESID 46 (A): H 6.722 6.722 7.378 -0.656 RESID 47 (L): HA 3.983 3.983 4.001 -0.018 RESID 47 (L): H 7.313 7.313 8.085 -0.772 RESID 48 (A): HA 4.182 4.182 4.264 -0.082 RESID 48 (A): H 7.949 7.949 7.857 0.092 RESID 49 (A): HA 4.175 4.175 4.206 -0.031 RESID 49 (A): H 8.047 8.047 7.977 0.070 RESID 50 (A): HA 4.008 4.008 4.714 -0.706 RESID 50 (A): H 8.110 8.110 7.406 0.704 RESID 51 (G): H 8.130 8.130 7.604 0.526 RESID 52 (A): HA 4.013 4.013 4.315 -0.302 RESID 52 (A): H 7.919 7.919 7.958 -0.039 RESID 54 (G): H 8.225 8.225 8.533 -0.308 RESID 55 (A): HA 4.221 4.221 4.171 0.050 RESID 55 (A): H 8.042 8.042 8.160 -0.118 RESID 56 (T): HA 4.120 4.120 4.380 -0.260 RESID 56 (T): H 7.890 7.890 8.379 -0.489 RESID 57 (A): HA 4.384 4.384 4.690 -0.306 RESID 57 (A): H 8.158 8.158 8.420 -0.262 N HA C CA CB H RESID 3 (W): ----- -0.215 ----- ----- ----- -0.177 RESID 4 (I): ----- -0.499 ----- ----- ----- 0.570 RESID 5 (A): ----- 0.078 ----- ----- ----- 0.179 RESID 6 (D): ----- -0.168 ----- ----- ----- 0.326 RESID 7 (Q): ----- -0.096 ----- ----- ----- 0.335 RESID 8 (F): ----- 0.223 ----- ----- ----- 0.054 RESID 9 (G): ----- ----- ----- ----- ----- -0.288 RESID 10 (I): ----- -0.339 ----- ----- ----- -0.207 RESID 11 (H): ----- ----- ----- ----- ----- -0.017 RESID 12 (L): ----- 0.191 ----- ----- ----- 0.411 RESID 13 (A): ----- -0.016 ----- ----- ----- 0.017 RESID 14 (T): ----- -0.155 ----- ----- ----- -0.004 RESID 15 (G): ----- ----- ----- ----- ----- 0.383 RESID 16 (T): ----- -0.595 ----- ----- ----- 0.169 RESID 17 (A): ----- -0.402 ----- ----- ----- 0.228 RESID 18 (R): ----- -0.131 ----- ----- ----- -0.903 RESID 19 (K): ----- 0.007 ----- ----- ----- -0.370 RESID 20 (L): ----- 0.007 ----- ----- ----- 0.277 RESID 21 (L): ----- 0.034 ----- ----- ----- 0.545 RESID 22 (D): ----- -0.232 ----- ----- ----- 0.682 RESID 23 (A): ----- -0.329 ----- ----- ----- -0.105 RESID 24 (V): ----- -0.103 ----- ----- ----- -0.636 RESID 25 (A): ----- -0.104 ----- ----- ----- 0.663 RESID 26 (S): ----- 0.201 ----- ----- ----- 0.129 RESID 27 (G): ----- ----- ----- ----- ----- -0.243 RESID 28 (A): ----- -0.314 ----- ----- ----- 0.457 RESID 29 (S): ----- -0.138 ----- ----- ----- -0.209 RESID 30 (L): ----- -0.155 ----- ----- ----- -0.113 RESID 31 (G): ----- ----- ----- ----- ----- -0.045 RESID 32 (T): ----- -0.105 ----- ----- ----- -0.042 RESID 33 (A): ----- -0.011 ----- ----- ----- -0.156 RESID 34 (F): ----- 0.016 ----- ----- ----- 0.014 RESID 35 (A): ----- -0.167 ----- ----- ----- -0.021 RESID 36 (A): ----- 0.012 ----- ----- ----- 0.271 RESID 37 (I): ----- -0.225 ----- ----- ----- 0.583 RESID 38 (L): ----- -0.059 ----- ----- ----- 0.174 RESID 39 (G): ----- ----- ----- ----- ----- 0.148 RESID 40 (V): ----- 0.415 ----- ----- ----- -0.331 RESID 41 (T): ----- 0.098 ----- ----- ----- 0.491 RESID 42 (L): ----- -0.243 ----- ----- ----- 0.982 RESID 43 (P): ----- -0.061 ----- ----- ----- ----- RESID 44 (A): ----- -0.402 ----- ----- ----- 0.314 RESID 45 (W): ----- -0.286 ----- ----- ----- -0.244 RESID 46 (A): ----- 0.471 ----- ----- ----- -0.656 RESID 47 (L): ----- -0.018 ----- ----- ----- -0.772 RESID 48 (A): ----- -0.082 ----- ----- ----- 0.092 RESID 49 (A): ----- -0.031 ----- ----- ----- 0.070 RESID 50 (A): ----- -0.706 ----- ----- ----- 0.704 RESID 51 (G): ----- ----- ----- ----- ----- 0.526 RESID 52 (A): ----- -0.302 ----- ----- ----- -0.039 RESID 54 (G): ----- ----- ----- ----- ----- -0.308 RESID 55 (A): ----- 0.050 ----- ----- ----- -0.118 RESID 56 (T): ----- -0.260 ----- ----- ----- -0.489 RESID 57 (A): ----- -0.306 ----- ----- ----- -0.262 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 61 Average Difference: 0.060 +/- 0.252 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: 0.398 ppm Count: 54 Average Difference: -0.065 +/- 0.396 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.113 0.161 RESID 2 (Y): H 7.749 7.749 8.360 -0.611 RESID 3 (W): HA 4.308 4.308 4.519 -0.211 RESID 3 (W): H 8.235 8.235 7.882 0.353 RESID 4 (I): HA 3.561 3.561 3.659 -0.098 RESID 4 (I): H 8.505 8.505 7.780 0.725 RESID 5 (A): HA 4.212 4.212 3.750 0.462 RESID 5 (A): H 8.059 8.059 7.628 0.431 RESID 6 (D): HA 4.371 4.371 4.811 -0.440 RESID 6 (D): H 8.076 8.076 7.532 0.544 RESID 7 (Q): HA 3.724 3.724 4.039 -0.315 RESID 7 (Q): H 8.055 8.055 8.031 0.024 RESID 8 (F): HA 4.552 4.552 4.166 0.386 RESID 8 (F): H 7.830 7.830 7.689 0.141 RESID 9 (G): H 7.864 7.864 8.516 -0.652 RESID 10 (I): HA 4.087 4.087 4.272 -0.185 RESID 10 (I): H 7.621 7.621 7.921 -0.300 RESID 11 (H): H 8.202 8.202 7.710 0.492 RESID 12 (L): HA 4.447 4.447 3.987 0.460 RESID 12 (L): H 8.123 8.123 7.585 0.538 RESID 13 (A): HA 4.427 4.427 4.655 -0.228 RESID 13 (A): H 8.260 8.260 8.130 0.131 RESID 14 (T): HA 3.990 3.990 4.082 -0.092 RESID 14 (T): H 8.536 8.536 8.757 -0.221 RESID 15 (G): H 8.295 8.295 7.665 0.630 RESID 16 (T): HA 3.898 3.898 4.471 -0.573 RESID 16 (T): H 7.981 7.981 7.881 0.100 RESID 17 (A): HA 3.989 3.989 4.281 -0.292 RESID 17 (A): H 8.538 8.538 8.370 0.168 RESID 18 (R): HA 3.933 3.933 4.093 -0.160 RESID 18 (R): H 7.905 7.905 8.772 -0.867 RESID 19 (K): HA 4.126 4.126 4.074 0.052 RESID 19 (K): H 7.745 7.745 7.675 0.070 RESID 20 (L): HA 4.131 4.131 4.137 -0.006 RESID 20 (L): H 7.926 7.926 7.306 0.620 RESID 21 (L): HA 3.987 3.987 4.052 -0.065 RESID 21 (L): H 8.168 8.168 8.227 -0.059 RESID 22 (D): HA 4.406 4.406 4.690 -0.284 RESID 22 (D): H 8.359 8.359 7.798 0.561 RESID 23 (A): HA 4.231 4.231 4.460 -0.229 RESID 23 (A): H 7.772 7.772 8.163 -0.391 RESID 24 (V): HA 3.960 3.960 4.079 -0.119 RESID 24 (V): H 7.992 7.992 8.727 -0.735 RESID 25 (A): HA 4.280 4.280 4.494 -0.214 RESID 25 (A): H 8.314 8.314 7.522 0.792 RESID 26 (S): HA 4.391 4.391 4.224 0.167 RESID 26 (S): H 7.919 7.919 8.196 -0.277 RESID 27 (G): H 8.225 8.225 7.653 0.572 RESID 28 (A): HA 4.370 4.370 4.776 -0.406 RESID 28 (A): H 8.043 8.043 7.579 0.464 RESID 29 (S): HA 4.524 4.524 4.329 0.195 RESID 29 (S): H 8.207 8.207 8.717 -0.510 RESID 30 (L): HA 4.236 4.236 4.457 -0.221 RESID 30 (L): H 8.232 8.232 8.369 -0.137 RESID 31 (G): H 8.404 8.404 8.034 0.370 RESID 32 (T): HA 4.113 4.113 4.369 -0.256 RESID 32 (T): H 7.953 7.953 7.966 -0.013 RESID 33 (A): HA 4.195 4.195 4.195 -0.000 RESID 33 (A): H 8.059 8.059 8.272 -0.213 RESID 34 (F): HA 4.342 4.342 4.303 0.039 RESID 34 (F): H 8.243 8.243 8.178 0.065 RESID 35 (A): HA 3.985 3.985 3.935 0.050 RESID 35 (A): H 7.952 7.952 8.100 -0.148 RESID 36 (A): HA 4.170 4.170 4.225 -0.055 RESID 36 (A): H 7.799 7.799 7.357 0.442 RESID 37 (I): HA 3.917 3.917 4.113 -0.196 RESID 37 (I): H 7.795 7.795 7.149 0.646 RESID 38 (L): HA 4.137 4.137 4.308 -0.171 RESID 38 (L): H 7.644 7.644 7.851 -0.207 RESID 39 (G): H 7.839 7.839 7.382 0.457 RESID 40 (V): HA 4.238 4.238 3.797 0.441 RESID 40 (V): H 7.352 7.352 7.463 -0.111 RESID 41 (T): HA 4.393 4.393 4.328 0.065 RESID 41 (T): H 7.981 7.981 7.429 0.552 RESID 42 (L): HA 4.313 4.313 4.745 -0.432 RESID 42 (L): H 8.320 8.320 7.661 0.659 RESID 43 (P): HA 4.381 4.381 4.410 -0.029 RESID 44 (A): HA 3.990 3.990 4.401 -0.411 RESID 44 (A): H 8.649 8.649 8.293 0.356 RESID 45 (W): HA 4.470 4.470 4.793 -0.323 RESID 45 (W): H 7.594 7.594 7.633 -0.039 RESID 46 (A): HA 3.893 3.893 3.412 0.481 RESID 46 (A): H 6.722 6.722 7.487 -0.765 RESID 47 (L): HA 3.983 3.983 4.186 -0.203 RESID 47 (L): H 7.313 7.313 7.845 -0.532 RESID 48 (A): HA 4.182 4.182 4.414 -0.232 RESID 48 (A): H 7.949 7.949 7.868 0.081 RESID 49 (A): HA 4.175 4.175 4.284 -0.109 RESID 49 (A): H 8.047 8.047 8.818 -0.771 RESID 50 (A): HA 4.008 4.008 4.118 -0.110 RESID 50 (A): H 8.110 8.110 7.688 0.422 RESID 51 (G): H 8.130 8.130 7.593 0.537 RESID 52 (A): HA 4.013 4.013 4.129 -0.116 RESID 52 (A): H 7.919 7.919 7.483 0.436 RESID 54 (G): H 8.225 8.225 7.466 0.759 RESID 55 (A): HA 4.221 4.221 4.670 -0.449 RESID 55 (A): H 8.042 8.042 7.451 0.591 RESID 56 (T): HA 4.120 4.120 4.087 0.033 RESID 56 (T): H 7.890 7.890 8.840 -0.950 RESID 57 (A): HA 4.384 4.384 4.271 0.113 RESID 57 (A): H 8.158 8.158 8.314 -0.156 N HA C CA CB H RESID 3 (W): ----- -0.211 ----- ----- ----- 0.353 RESID 4 (I): ----- -0.098 ----- ----- ----- 0.725 RESID 5 (A): ----- 0.462 ----- ----- ----- 0.431 RESID 6 (D): ----- -0.440 ----- ----- ----- 0.544 RESID 7 (Q): ----- -0.315 ----- ----- ----- 0.024 RESID 8 (F): ----- 0.386 ----- ----- ----- 0.141 RESID 9 (G): ----- ----- ----- ----- ----- -0.652 RESID 10 (I): ----- -0.185 ----- ----- ----- -0.300 RESID 11 (H): ----- ----- ----- ----- ----- 0.492 RESID 12 (L): ----- 0.460 ----- ----- ----- 0.538 RESID 13 (A): ----- -0.228 ----- ----- ----- 0.131 RESID 14 (T): ----- -0.092 ----- ----- ----- -0.221 RESID 15 (G): ----- ----- ----- ----- ----- 0.630 RESID 16 (T): ----- -0.573 ----- ----- ----- 0.100 RESID 17 (A): ----- -0.292 ----- ----- ----- 0.168 RESID 18 (R): ----- -0.160 ----- ----- ----- -0.867 RESID 19 (K): ----- 0.052 ----- ----- ----- 0.070 RESID 20 (L): ----- -0.006 ----- ----- ----- 0.620 RESID 21 (L): ----- -0.065 ----- ----- ----- -0.059 RESID 22 (D): ----- -0.284 ----- ----- ----- 0.561 RESID 23 (A): ----- -0.229 ----- ----- ----- -0.391 RESID 24 (V): ----- -0.119 ----- ----- ----- -0.735 RESID 25 (A): ----- -0.214 ----- ----- ----- 0.792 RESID 26 (S): ----- 0.167 ----- ----- ----- -0.277 RESID 27 (G): ----- ----- ----- ----- ----- 0.572 RESID 28 (A): ----- -0.406 ----- ----- ----- 0.464 RESID 29 (S): ----- 0.195 ----- ----- ----- -0.510 RESID 30 (L): ----- -0.221 ----- ----- ----- -0.137 RESID 31 (G): ----- ----- ----- ----- ----- 0.370 RESID 32 (T): ----- -0.256 ----- ----- ----- -0.013 RESID 33 (A): ----- -0.000 ----- ----- ----- -0.213 RESID 34 (F): ----- 0.039 ----- ----- ----- 0.065 RESID 35 (A): ----- 0.050 ----- ----- ----- -0.148 RESID 36 (A): ----- -0.055 ----- ----- ----- 0.442 RESID 37 (I): ----- -0.196 ----- ----- ----- 0.646 RESID 38 (L): ----- -0.171 ----- ----- ----- -0.207 RESID 39 (G): ----- ----- ----- ----- ----- 0.457 RESID 40 (V): ----- 0.441 ----- ----- ----- -0.111 RESID 41 (T): ----- 0.065 ----- ----- ----- 0.552 RESID 42 (L): ----- -0.432 ----- ----- ----- 0.659 RESID 43 (P): ----- -0.029 ----- ----- ----- ----- RESID 44 (A): ----- -0.411 ----- ----- ----- 0.356 RESID 45 (W): ----- -0.323 ----- ----- ----- -0.039 RESID 46 (A): ----- 0.481 ----- ----- ----- -0.765 RESID 47 (L): ----- -0.203 ----- ----- ----- -0.532 RESID 48 (A): ----- -0.232 ----- ----- ----- 0.081 RESID 49 (A): ----- -0.109 ----- ----- ----- -0.771 RESID 50 (A): ----- -0.110 ----- ----- ----- 0.422 RESID 51 (G): ----- ----- ----- ----- ----- 0.537 RESID 52 (A): ----- -0.116 ----- ----- ----- 0.436 RESID 54 (G): ----- ----- ----- ----- ----- 0.759 RESID 55 (A): ----- -0.449 ----- ----- ----- 0.591 RESID 56 (T): ----- 0.033 ----- ----- ----- -0.950 RESID 57 (A): ----- 0.113 ----- ----- ----- -0.156 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: 61 Average Difference: 0.019 +/- 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: 0.000 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: 0.485 ppm Count: 54 Average Difference: -0.094 +/- 0.480 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.138 0.136 RESID 2 (Y): H 7.749 7.749 8.116 -0.367 RESID 3 (W): HA 4.308 4.308 4.451 -0.143 RESID 3 (W): H 8.235 8.235 7.632 0.603 RESID 4 (I): HA 3.561 3.561 3.750 -0.189 RESID 4 (I): H 8.505 8.505 7.850 0.655 RESID 5 (A): HA 4.212 4.212 4.301 -0.089 RESID 5 (A): H 8.059 8.059 7.532 0.527 RESID 6 (D): HA 4.371 4.371 4.800 -0.429 RESID 6 (D): H 8.076 8.076 7.585 0.491 RESID 7 (Q): HA 3.724 3.724 3.934 -0.210 RESID 7 (Q): H 8.055 8.055 7.556 0.499 RESID 8 (F): HA 4.552 4.552 4.341 0.211 RESID 8 (F): H 7.830 7.830 7.804 0.026 RESID 9 (G): H 7.864 7.864 8.887 -1.023 RESID 10 (I): HA 4.087 4.087 4.381 -0.294 RESID 10 (I): H 7.621 7.621 7.744 -0.123 RESID 11 (H): H 8.202 8.202 8.717 -0.515 RESID 12 (L): HA 4.447 4.447 4.380 0.067 RESID 12 (L): H 8.123 8.123 8.131 -0.008 RESID 13 (A): HA 4.427 4.427 3.906 0.521 RESID 13 (A): H 8.260 8.260 8.287 -0.027 RESID 14 (T): HA 3.990 3.990 4.110 -0.120 RESID 14 (T): H 8.536 8.536 8.531 0.005 RESID 15 (G): H 8.295 8.295 8.091 0.204 RESID 16 (T): HA 3.898 3.898 3.840 0.058 RESID 16 (T): H 7.981 7.981 7.619 0.362 RESID 17 (A): HA 3.989 3.989 4.023 -0.034 RESID 17 (A): H 8.538 8.538 8.226 0.312 RESID 18 (R): HA 3.933 3.933 4.082 -0.149 RESID 18 (R): H 7.905 7.905 8.261 -0.356 RESID 19 (K): HA 4.126 4.126 4.090 0.036 RESID 19 (K): H 7.745 7.745 8.024 -0.279 RESID 20 (L): HA 4.131 4.131 4.105 0.026 RESID 20 (L): H 7.926 7.926 7.593 0.333 RESID 21 (L): HA 3.987 3.987 4.003 -0.016 RESID 21 (L): H 8.168 8.168 7.843 0.325 RESID 22 (D): HA 4.406 4.406 4.653 -0.247 RESID 22 (D): H 8.359 8.359 7.557 0.802 RESID 23 (A): HA 4.231 4.231 4.462 -0.231 RESID 23 (A): H 7.772 7.772 8.137 -0.365 RESID 24 (V): HA 3.960 3.960 4.077 -0.117 RESID 24 (V): H 7.992 7.992 8.620 -0.628 RESID 25 (A): HA 4.280 4.280 4.619 -0.339 RESID 25 (A): H 8.314 8.314 7.645 0.669 RESID 26 (S): HA 4.391 4.391 4.153 0.238 RESID 26 (S): H 7.919 7.919 8.392 -0.473 RESID 27 (G): H 8.225 8.225 7.857 0.368 RESID 28 (A): HA 4.370 4.370 4.774 -0.404 RESID 28 (A): H 8.043 8.043 7.592 0.451 RESID 29 (S): HA 4.524 4.524 4.341 0.183 RESID 29 (S): H 8.207 8.207 8.815 -0.608 RESID 30 (L): HA 4.236 4.236 4.464 -0.228 RESID 30 (L): H 8.232 8.232 8.335 -0.103 RESID 31 (G): H 8.404 8.404 8.304 0.100 RESID 32 (T): HA 4.113 4.113 4.370 -0.257 RESID 32 (T): H 7.953 7.953 7.933 0.020 RESID 33 (A): HA 4.195 4.195 4.381 -0.186 RESID 33 (A): H 8.059 8.059 8.050 0.009 RESID 34 (F): HA 4.342 4.342 4.382 -0.040 RESID 34 (F): H 8.243 8.243 8.139 0.104 RESID 35 (A): HA 3.985 3.985 4.030 -0.045 RESID 35 (A): H 7.952 7.952 8.255 -0.303 RESID 36 (A): HA 4.170 4.170 4.317 -0.147 RESID 36 (A): H 7.799 7.799 7.367 0.432 RESID 37 (I): HA 3.917 3.917 4.203 -0.286 RESID 37 (I): H 7.795 7.795 6.954 0.841 RESID 38 (L): HA 4.137 4.137 4.288 -0.151 RESID 38 (L): H 7.644 7.644 8.032 -0.388 RESID 39 (G): H 7.839 7.839 7.556 0.283 RESID 40 (V): HA 4.238 4.238 3.794 0.444 RESID 40 (V): H 7.352 7.352 7.510 -0.158 RESID 41 (T): HA 4.393 4.393 4.321 0.072 RESID 41 (T): H 7.981 7.981 7.450 0.531 RESID 42 (L): HA 4.313 4.313 4.677 -0.364 RESID 42 (L): H 8.320 8.320 7.666 0.654 RESID 43 (P): HA 4.381 4.381 4.400 -0.019 RESID 44 (A): HA 3.990 3.990 4.393 -0.403 RESID 44 (A): H 8.649 8.649 8.315 0.334 RESID 45 (W): HA 4.470 4.470 4.748 -0.278 RESID 45 (W): H 7.594 7.594 7.736 -0.142 RESID 46 (A): HA 3.893 3.893 3.302 0.591 RESID 46 (A): H 6.722 6.722 7.361 -0.639 RESID 47 (L): HA 3.983 3.983 4.084 -0.101 RESID 47 (L): H 7.313 7.313 7.871 -0.558 RESID 48 (A): HA 4.182 4.182 4.292 -0.110 RESID 48 (A): H 7.949 7.949 7.690 0.259 RESID 49 (A): HA 4.175 4.175 4.161 0.014 RESID 49 (A): H 8.047 8.047 8.464 -0.417 RESID 50 (A): HA 4.008 4.008 4.080 -0.072 RESID 50 (A): H 8.110 8.110 8.397 -0.287 RESID 51 (G): H 8.130 8.130 7.571 0.559 RESID 52 (A): HA 4.013 4.013 4.384 -0.371 RESID 52 (A): H 7.919 7.919 7.282 0.637 RESID 54 (G): H 8.225 8.225 7.501 0.724 RESID 55 (A): HA 4.221 4.221 4.510 -0.289 RESID 55 (A): H 8.042 8.042 8.084 -0.042 RESID 56 (T): HA 4.120 4.120 4.023 0.097 RESID 56 (T): H 7.890 7.890 8.289 -0.399 RESID 57 (A): HA 4.384 4.384 4.308 0.076 RESID 57 (A): H 8.158 8.158 8.354 -0.196 N HA C CA CB H RESID 3 (W): ----- -0.143 ----- ----- ----- 0.603 RESID 4 (I): ----- -0.189 ----- ----- ----- 0.655 RESID 5 (A): ----- -0.089 ----- ----- ----- 0.527 RESID 6 (D): ----- -0.429 ----- ----- ----- 0.491 RESID 7 (Q): ----- -0.210 ----- ----- ----- 0.499 RESID 8 (F): ----- 0.211 ----- ----- ----- 0.026 RESID 9 (G): ----- ----- ----- ----- ----- -1.023 RESID 10 (I): ----- -0.294 ----- ----- ----- -0.123 RESID 11 (H): ----- ----- ----- ----- ----- -0.515 RESID 12 (L): ----- 0.067 ----- ----- ----- -0.008 RESID 13 (A): ----- 0.521 ----- ----- ----- -0.027 RESID 14 (T): ----- -0.120 ----- ----- ----- 0.005 RESID 15 (G): ----- ----- ----- ----- ----- 0.204 RESID 16 (T): ----- 0.058 ----- ----- ----- 0.362 RESID 17 (A): ----- -0.034 ----- ----- ----- 0.312 RESID 18 (R): ----- -0.149 ----- ----- ----- -0.356 RESID 19 (K): ----- 0.036 ----- ----- ----- -0.279 RESID 20 (L): ----- 0.026 ----- ----- ----- 0.333 RESID 21 (L): ----- -0.016 ----- ----- ----- 0.325 RESID 22 (D): ----- -0.247 ----- ----- ----- 0.802 RESID 23 (A): ----- -0.231 ----- ----- ----- -0.365 RESID 24 (V): ----- -0.117 ----- ----- ----- -0.628 RESID 25 (A): ----- -0.339 ----- ----- ----- 0.669 RESID 26 (S): ----- 0.238 ----- ----- ----- -0.473 RESID 27 (G): ----- ----- ----- ----- ----- 0.368 RESID 28 (A): ----- -0.404 ----- ----- ----- 0.451 RESID 29 (S): ----- 0.183 ----- ----- ----- -0.608 RESID 30 (L): ----- -0.228 ----- ----- ----- -0.103 RESID 31 (G): ----- ----- ----- ----- ----- 0.100 RESID 32 (T): ----- -0.257 ----- ----- ----- 0.020 RESID 33 (A): ----- -0.186 ----- ----- ----- 0.009 RESID 34 (F): ----- -0.040 ----- ----- ----- 0.104 RESID 35 (A): ----- -0.045 ----- ----- ----- -0.303 RESID 36 (A): ----- -0.147 ----- ----- ----- 0.432 RESID 37 (I): ----- -0.286 ----- ----- ----- 0.841 RESID 38 (L): ----- -0.151 ----- ----- ----- -0.388 RESID 39 (G): ----- ----- ----- ----- ----- 0.283 RESID 40 (V): ----- 0.444 ----- ----- ----- -0.158 RESID 41 (T): ----- 0.072 ----- ----- ----- 0.531 RESID 42 (L): ----- -0.364 ----- ----- ----- 0.654 RESID 43 (P): ----- -0.019 ----- ----- ----- ----- RESID 44 (A): ----- -0.403 ----- ----- ----- 0.334 RESID 45 (W): ----- -0.278 ----- ----- ----- -0.142 RESID 46 (A): ----- 0.591 ----- ----- ----- -0.639 RESID 47 (L): ----- -0.101 ----- ----- ----- -0.558 RESID 48 (A): ----- -0.110 ----- ----- ----- 0.259 RESID 49 (A): ----- 0.014 ----- ----- ----- -0.417 RESID 50 (A): ----- -0.072 ----- ----- ----- -0.287 RESID 51 (G): ----- ----- ----- ----- ----- 0.559 RESID 52 (A): ----- -0.371 ----- ----- ----- 0.637 RESID 54 (G): ----- ----- ----- ----- ----- 0.724 RESID 55 (A): ----- -0.289 ----- ----- ----- -0.042 RESID 56 (T): ----- 0.097 ----- ----- ----- -0.399 RESID 57 (A): ----- 0.076 ----- ----- ----- -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 61 Average Difference: -0.006 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 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: 0.449 ppm Count: 54 Average Difference: -0.069 +/- 0.447 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.135 0.139 RESID 2 (Y): H 7.749 7.749 7.800 -0.051 RESID 3 (W): HA 4.308 4.308 4.482 -0.174 RESID 3 (W): H 8.235 8.235 7.914 0.321 RESID 4 (I): HA 3.561 3.561 3.818 -0.257 RESID 4 (I): H 8.505 8.505 7.285 1.220 RESID 5 (A): HA 4.212 4.212 3.805 0.407 RESID 5 (A): H 8.059 8.059 7.291 0.768 RESID 6 (D): HA 4.371 4.371 4.753 -0.382 RESID 6 (D): H 8.076 8.076 7.473 0.603 RESID 7 (Q): HA 3.724 3.724 4.206 -0.482 RESID 7 (Q): H 8.055 8.055 7.554 0.501 RESID 8 (F): HA 4.552 4.552 4.593 -0.041 RESID 8 (F): H 7.830 7.830 7.662 0.168 RESID 9 (G): H 7.864 7.864 9.068 -1.204 RESID 10 (I): HA 4.087 4.087 4.496 -0.409 RESID 10 (I): H 7.621 7.621 8.339 -0.718 RESID 11 (H): H 8.202 8.202 7.973 0.229 RESID 12 (L): HA 4.447 4.447 3.954 0.493 RESID 12 (L): H 8.123 8.123 7.703 0.420 RESID 13 (A): HA 4.427 4.427 4.169 0.258 RESID 13 (A): H 8.260 8.260 8.376 -0.116 RESID 14 (T): HA 3.990 3.990 4.278 -0.288 RESID 14 (T): H 8.536 8.536 8.338 0.198 RESID 15 (G): H 8.295 8.295 7.633 0.662 RESID 16 (T): HA 3.898 3.898 4.180 -0.282 RESID 16 (T): H 7.981 7.981 7.931 0.050 RESID 17 (A): HA 3.989 3.989 4.542 -0.553 RESID 17 (A): H 8.538 8.538 8.006 0.532 RESID 18 (R): HA 3.933 3.933 4.402 -0.469 RESID 18 (R): H 7.905 7.905 8.662 -0.757 RESID 19 (K): HA 4.126 4.126 4.162 -0.036 RESID 19 (K): H 7.745 7.745 8.222 -0.477 RESID 20 (L): HA 4.131 4.131 4.155 -0.024 RESID 20 (L): H 7.926 7.926 7.559 0.367 RESID 21 (L): HA 3.987 3.987 4.039 -0.052 RESID 21 (L): H 8.168 8.168 7.717 0.451 RESID 22 (D): HA 4.406 4.406 4.618 -0.212 RESID 22 (D): H 8.359 8.359 7.678 0.681 RESID 23 (A): HA 4.231 4.231 4.583 -0.352 RESID 23 (A): H 7.772 7.772 7.844 -0.072 RESID 24 (V): HA 3.960 3.960 4.145 -0.185 RESID 24 (V): H 7.992 7.992 8.630 -0.638 RESID 25 (A): HA 4.280 4.280 4.530 -0.250 RESID 25 (A): H 8.314 8.314 7.480 0.834 RESID 26 (S): HA 4.391 4.391 4.182 0.209 RESID 26 (S): H 7.919 7.919 8.222 -0.303 RESID 27 (G): H 8.225 8.225 7.674 0.551 RESID 28 (A): HA 4.370 4.370 4.787 -0.417 RESID 28 (A): H 8.043 8.043 7.481 0.562 RESID 29 (S): HA 4.524 4.524 4.332 0.192 RESID 29 (S): H 8.207 8.207 8.685 -0.478 RESID 30 (L): HA 4.236 4.236 4.423 -0.187 RESID 30 (L): H 8.232 8.232 8.326 -0.094 RESID 31 (G): H 8.404 8.404 8.173 0.231 RESID 32 (T): HA 4.113 4.113 4.358 -0.245 RESID 32 (T): H 7.953 7.953 7.934 0.019 RESID 33 (A): HA 4.195 4.195 4.220 -0.025 RESID 33 (A): H 8.059 8.059 8.301 -0.242 RESID 34 (F): HA 4.342 4.342 4.332 0.010 RESID 34 (F): H 8.243 8.243 8.201 0.042 RESID 35 (A): HA 3.985 3.985 4.100 -0.115 RESID 35 (A): H 7.952 7.952 7.990 -0.038 RESID 36 (A): HA 4.170 4.170 4.250 -0.080 RESID 36 (A): H 7.799 7.799 7.498 0.301 RESID 37 (I): HA 3.917 3.917 4.059 -0.142 RESID 37 (I): H 7.795 7.795 7.175 0.620 RESID 38 (L): HA 4.137 4.137 4.239 -0.102 RESID 38 (L): H 7.644 7.644 8.021 -0.377 RESID 39 (G): H 7.839 7.839 7.258 0.581 RESID 40 (V): HA 4.238 4.238 3.840 0.398 RESID 40 (V): H 7.352 7.352 7.772 -0.420 RESID 41 (T): HA 4.393 4.393 4.310 0.083 RESID 41 (T): H 7.981 7.981 7.510 0.471 RESID 42 (L): HA 4.313 4.313 4.611 -0.298 RESID 42 (L): H 8.320 8.320 7.366 0.954 RESID 43 (P): HA 4.381 4.381 4.452 -0.071 RESID 44 (A): HA 3.990 3.990 4.400 -0.410 RESID 44 (A): H 8.649 8.649 8.329 0.320 RESID 45 (W): HA 4.470 4.470 4.814 -0.344 RESID 45 (W): H 7.594 7.594 7.663 -0.069 RESID 46 (A): HA 3.893 3.893 3.464 0.429 RESID 46 (A): H 6.722 6.722 7.297 -0.575 RESID 47 (L): HA 3.983 3.983 3.869 0.114 RESID 47 (L): H 7.313 7.313 8.143 -0.830 RESID 48 (A): HA 4.182 4.182 4.235 -0.053 RESID 48 (A): H 7.949 7.949 7.958 -0.009 RESID 49 (A): HA 4.175 4.175 4.126 0.049 RESID 49 (A): H 8.047 8.047 7.864 0.183 RESID 50 (A): HA 4.008 4.008 4.103 -0.095 RESID 50 (A): H 8.110 8.110 7.572 0.538 RESID 51 (G): H 8.130 8.130 7.693 0.437 RESID 52 (A): HA 4.013 4.013 4.184 -0.171 RESID 52 (A): H 7.919 7.919 7.422 0.497 RESID 54 (G): H 8.225 8.225 8.661 -0.436 RESID 55 (A): HA 4.221 4.221 4.603 -0.382 RESID 55 (A): H 8.042 8.042 7.744 0.298 RESID 56 (T): HA 4.120 4.120 4.111 0.009 RESID 56 (T): H 7.890 7.890 7.935 -0.045 RESID 57 (A): HA 4.384 4.384 4.624 -0.240 RESID 57 (A): H 8.158 8.158 8.290 -0.132 N HA C CA CB H RESID 3 (W): ----- -0.174 ----- ----- ----- 0.321 RESID 4 (I): ----- -0.257 ----- ----- ----- 1.220 RESID 5 (A): ----- 0.407 ----- ----- ----- 0.768 RESID 6 (D): ----- -0.382 ----- ----- ----- 0.603 RESID 7 (Q): ----- -0.482 ----- ----- ----- 0.501 RESID 8 (F): ----- -0.041 ----- ----- ----- 0.168 RESID 9 (G): ----- ----- ----- ----- ----- -1.204 RESID 10 (I): ----- -0.409 ----- ----- ----- -0.718 RESID 11 (H): ----- ----- ----- ----- ----- 0.229 RESID 12 (L): ----- 0.493 ----- ----- ----- 0.420 RESID 13 (A): ----- 0.258 ----- ----- ----- -0.116 RESID 14 (T): ----- -0.288 ----- ----- ----- 0.198 RESID 15 (G): ----- ----- ----- ----- ----- 0.662 RESID 16 (T): ----- -0.282 ----- ----- ----- 0.050 RESID 17 (A): ----- -0.553 ----- ----- ----- 0.532 RESID 18 (R): ----- -0.469 ----- ----- ----- -0.757 RESID 19 (K): ----- -0.036 ----- ----- ----- -0.477 RESID 20 (L): ----- -0.024 ----- ----- ----- 0.367 RESID 21 (L): ----- -0.052 ----- ----- ----- 0.451 RESID 22 (D): ----- -0.212 ----- ----- ----- 0.681 RESID 23 (A): ----- -0.352 ----- ----- ----- -0.072 RESID 24 (V): ----- -0.185 ----- ----- ----- -0.638 RESID 25 (A): ----- -0.250 ----- ----- ----- 0.834 RESID 26 (S): ----- 0.209 ----- ----- ----- -0.303 RESID 27 (G): ----- ----- ----- ----- ----- 0.551 RESID 28 (A): ----- -0.417 ----- ----- ----- 0.562 RESID 29 (S): ----- 0.192 ----- ----- ----- -0.478 RESID 30 (L): ----- -0.187 ----- ----- ----- -0.094 RESID 31 (G): ----- ----- ----- ----- ----- 0.231 RESID 32 (T): ----- -0.245 ----- ----- ----- 0.019 RESID 33 (A): ----- -0.025 ----- ----- ----- -0.242 RESID 34 (F): ----- 0.010 ----- ----- ----- 0.042 RESID 35 (A): ----- -0.115 ----- ----- ----- -0.038 RESID 36 (A): ----- -0.080 ----- ----- ----- 0.301 RESID 37 (I): ----- -0.142 ----- ----- ----- 0.620 RESID 38 (L): ----- -0.102 ----- ----- ----- -0.377 RESID 39 (G): ----- ----- ----- ----- ----- 0.581 RESID 40 (V): ----- 0.398 ----- ----- ----- -0.420 RESID 41 (T): ----- 0.083 ----- ----- ----- 0.471 RESID 42 (L): ----- -0.298 ----- ----- ----- 0.954 RESID 43 (P): ----- -0.071 ----- ----- ----- ----- RESID 44 (A): ----- -0.410 ----- ----- ----- 0.320 RESID 45 (W): ----- -0.344 ----- ----- ----- -0.069 RESID 46 (A): ----- 0.429 ----- ----- ----- -0.575 RESID 47 (L): ----- 0.114 ----- ----- ----- -0.830 RESID 48 (A): ----- -0.053 ----- ----- ----- -0.009 RESID 49 (A): ----- 0.049 ----- ----- ----- 0.183 RESID 50 (A): ----- -0.095 ----- ----- ----- 0.538 RESID 51 (G): ----- ----- ----- ----- ----- 0.437 RESID 52 (A): ----- -0.171 ----- ----- ----- 0.497 RESID 54 (G): ----- ----- ----- ----- ----- -0.436 RESID 55 (A): ----- -0.382 ----- ----- ----- 0.298 RESID 56 (T): ----- 0.009 ----- ----- ----- -0.045 RESID 57 (A): ----- -0.240 ----- ----- ----- -0.132 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 61 Average Difference: 0.039 +/- 0.268 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: 0.510 ppm Count: 54 Average Difference: -0.121 +/- 0.500 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.167 0.107 RESID 2 (Y): H 7.749 7.749 7.772 -0.023 RESID 3 (W): HA 4.308 4.308 4.352 -0.044 RESID 3 (W): H 8.235 8.235 7.652 0.583 RESID 4 (I): HA 3.561 3.561 3.263 0.298 RESID 4 (I): H 8.505 8.505 7.488 1.017 RESID 5 (A): HA 4.212 4.212 3.862 0.350 RESID 5 (A): H 8.059 8.059 7.676 0.383 RESID 6 (D): HA 4.371 4.371 4.462 -0.091 RESID 6 (D): H 8.076 8.076 7.382 0.694 RESID 7 (Q): HA 3.724 3.724 3.931 -0.207 RESID 7 (Q): H 8.055 8.055 7.506 0.549 RESID 8 (F): HA 4.552 4.552 4.807 -0.255 RESID 8 (F): H 7.830 7.830 7.609 0.221 RESID 9 (G): H 7.864 7.864 8.711 -0.847 RESID 10 (I): HA 4.087 4.087 3.872 0.215 RESID 10 (I): H 7.621 7.621 7.299 0.322 RESID 11 (H): H 8.202 8.202 8.263 -0.061 RESID 12 (L): HA 4.447 4.447 4.172 0.275 RESID 12 (L): H 8.123 8.123 7.849 0.274 RESID 13 (A): HA 4.427 4.427 4.363 0.064 RESID 13 (A): H 8.260 8.260 8.200 0.060 RESID 14 (T): HA 3.990 3.990 4.365 -0.375 RESID 14 (T): H 8.536 8.536 8.772 -0.236 RESID 15 (G): H 8.295 8.295 7.737 0.558 RESID 16 (T): HA 3.898 3.898 4.023 -0.125 RESID 16 (T): H 7.981 7.981 7.722 0.259 RESID 17 (A): HA 3.989 3.989 4.433 -0.444 RESID 17 (A): H 8.538 8.538 8.589 -0.051 RESID 18 (R): HA 3.933 3.933 4.043 -0.110 RESID 18 (R): H 7.905 7.905 8.758 -0.853 RESID 19 (K): HA 4.126 4.126 4.122 0.004 RESID 19 (K): H 7.745 7.745 8.274 -0.529 RESID 20 (L): HA 4.131 4.131 4.135 -0.004 RESID 20 (L): H 7.926 7.926 7.306 0.620 RESID 21 (L): HA 3.987 3.987 3.997 -0.010 RESID 21 (L): H 8.168 8.168 8.054 0.114 RESID 22 (D): HA 4.406 4.406 4.642 -0.236 RESID 22 (D): H 8.359 8.359 7.615 0.744 RESID 23 (A): HA 4.231 4.231 4.554 -0.323 RESID 23 (A): H 7.772 7.772 8.012 -0.240 RESID 24 (V): HA 3.960 3.960 4.094 -0.134 RESID 24 (V): H 7.992 7.992 8.515 -0.523 RESID 25 (A): HA 4.280 4.280 4.531 -0.251 RESID 25 (A): H 8.314 8.314 7.452 0.862 RESID 26 (S): HA 4.391 4.391 4.195 0.196 RESID 26 (S): H 7.919 7.919 8.242 -0.323 RESID 27 (G): H 8.225 8.225 7.705 0.520 RESID 28 (A): HA 4.370 4.370 4.742 -0.372 RESID 28 (A): H 8.043 8.043 7.651 0.392 RESID 29 (S): HA 4.524 4.524 4.304 0.220 RESID 29 (S): H 8.207 8.207 8.806 -0.599 RESID 30 (L): HA 4.236 4.236 4.456 -0.220 RESID 30 (L): H 8.232 8.232 8.553 -0.321 RESID 31 (G): H 8.404 8.404 8.042 0.362 RESID 32 (T): HA 4.113 4.113 4.375 -0.262 RESID 32 (T): H 7.953 7.953 7.937 0.016 RESID 33 (A): HA 4.195 4.195 4.213 -0.018 RESID 33 (A): H 8.059 8.059 8.244 -0.185 RESID 34 (F): HA 4.342 4.342 4.416 -0.074 RESID 34 (F): H 8.243 8.243 8.023 0.220 RESID 35 (A): HA 3.985 3.985 4.165 -0.180 RESID 35 (A): H 7.952 7.952 8.056 -0.104 RESID 36 (A): HA 4.170 4.170 4.304 -0.134 RESID 36 (A): H 7.799 7.799 7.549 0.250 RESID 37 (I): HA 3.917 3.917 4.241 -0.324 RESID 37 (I): H 7.795 7.795 6.925 0.870 RESID 38 (L): HA 4.137 4.137 4.320 -0.183 RESID 38 (L): H 7.644 7.644 7.962 -0.318 RESID 39 (G): H 7.839 7.839 7.428 0.411 RESID 40 (V): HA 4.238 4.238 3.808 0.430 RESID 40 (V): H 7.352 7.352 7.745 -0.393 RESID 41 (T): HA 4.393 4.393 4.207 0.186 RESID 41 (T): H 7.981 7.981 7.424 0.557 RESID 42 (L): HA 4.313 4.313 4.558 -0.245 RESID 42 (L): H 8.320 8.320 7.328 0.992 RESID 43 (P): HA 4.381 4.381 4.438 -0.057 RESID 44 (A): HA 3.990 3.990 4.396 -0.406 RESID 44 (A): H 8.649 8.649 8.368 0.281 RESID 45 (W): HA 4.470 4.470 4.741 -0.271 RESID 45 (W): H 7.594 7.594 7.919 -0.325 RESID 46 (A): HA 3.893 3.893 3.459 0.434 RESID 46 (A): H 6.722 6.722 7.332 -0.610 RESID 47 (L): HA 3.983 3.983 3.926 0.057 RESID 47 (L): H 7.313 7.313 8.129 -0.816 RESID 48 (A): HA 4.182 4.182 4.087 0.095 RESID 48 (A): H 7.949 7.949 8.054 -0.105 RESID 49 (A): HA 4.175 4.175 4.108 0.067 RESID 49 (A): H 8.047 8.047 7.672 0.375 RESID 50 (A): HA 4.008 4.008 4.028 -0.020 RESID 50 (A): H 8.110 8.110 7.577 0.533 RESID 51 (G): H 8.130 8.130 7.871 0.259 RESID 52 (A): HA 4.013 4.013 4.424 -0.411 RESID 52 (A): H 7.919 7.919 8.166 -0.247 RESID 54 (G): H 8.225 8.225 8.435 -0.210 RESID 55 (A): HA 4.221 4.221 4.396 -0.175 RESID 55 (A): H 8.042 8.042 7.684 0.358 RESID 56 (T): HA 4.120 4.120 4.249 -0.129 RESID 56 (T): H 7.890 7.890 8.093 -0.203 RESID 57 (A): HA 4.384 4.384 3.936 0.448 RESID 57 (A): H 8.158 8.158 8.151 0.007 N HA C CA CB H RESID 3 (W): ----- -0.044 ----- ----- ----- 0.583 RESID 4 (I): ----- 0.298 ----- ----- ----- 1.017 RESID 5 (A): ----- 0.350 ----- ----- ----- 0.383 RESID 6 (D): ----- -0.091 ----- ----- ----- 0.694 RESID 7 (Q): ----- -0.207 ----- ----- ----- 0.549 RESID 8 (F): ----- -0.255 ----- ----- ----- 0.221 RESID 9 (G): ----- ----- ----- ----- ----- -0.847 RESID 10 (I): ----- 0.215 ----- ----- ----- 0.322 RESID 11 (H): ----- ----- ----- ----- ----- -0.061 RESID 12 (L): ----- 0.275 ----- ----- ----- 0.274 RESID 13 (A): ----- 0.064 ----- ----- ----- 0.060 RESID 14 (T): ----- -0.375 ----- ----- ----- -0.236 RESID 15 (G): ----- ----- ----- ----- ----- 0.558 RESID 16 (T): ----- -0.125 ----- ----- ----- 0.259 RESID 17 (A): ----- -0.444 ----- ----- ----- -0.051 RESID 18 (R): ----- -0.110 ----- ----- ----- -0.853 RESID 19 (K): ----- 0.004 ----- ----- ----- -0.529 RESID 20 (L): ----- -0.004 ----- ----- ----- 0.620 RESID 21 (L): ----- -0.010 ----- ----- ----- 0.114 RESID 22 (D): ----- -0.236 ----- ----- ----- 0.744 RESID 23 (A): ----- -0.323 ----- ----- ----- -0.240 RESID 24 (V): ----- -0.134 ----- ----- ----- -0.523 RESID 25 (A): ----- -0.251 ----- ----- ----- 0.862 RESID 26 (S): ----- 0.196 ----- ----- ----- -0.323 RESID 27 (G): ----- ----- ----- ----- ----- 0.520 RESID 28 (A): ----- -0.372 ----- ----- ----- 0.392 RESID 29 (S): ----- 0.220 ----- ----- ----- -0.599 RESID 30 (L): ----- -0.220 ----- ----- ----- -0.321 RESID 31 (G): ----- ----- ----- ----- ----- 0.362 RESID 32 (T): ----- -0.262 ----- ----- ----- 0.016 RESID 33 (A): ----- -0.018 ----- ----- ----- -0.185 RESID 34 (F): ----- -0.074 ----- ----- ----- 0.220 RESID 35 (A): ----- -0.180 ----- ----- ----- -0.104 RESID 36 (A): ----- -0.134 ----- ----- ----- 0.250 RESID 37 (I): ----- -0.324 ----- ----- ----- 0.870 RESID 38 (L): ----- -0.183 ----- ----- ----- -0.318 RESID 39 (G): ----- ----- ----- ----- ----- 0.411 RESID 40 (V): ----- 0.430 ----- ----- ----- -0.393 RESID 41 (T): ----- 0.186 ----- ----- ----- 0.557 RESID 42 (L): ----- -0.245 ----- ----- ----- 0.992 RESID 43 (P): ----- -0.057 ----- ----- ----- ----- RESID 44 (A): ----- -0.406 ----- ----- ----- 0.281 RESID 45 (W): ----- -0.271 ----- ----- ----- -0.325 RESID 46 (A): ----- 0.434 ----- ----- ----- -0.610 RESID 47 (L): ----- 0.057 ----- ----- ----- -0.816 RESID 48 (A): ----- 0.095 ----- ----- ----- -0.105 RESID 49 (A): ----- 0.067 ----- ----- ----- 0.375 RESID 50 (A): ----- -0.020 ----- ----- ----- 0.533 RESID 51 (G): ----- ----- ----- ----- ----- 0.259 RESID 52 (A): ----- -0.411 ----- ----- ----- -0.247 RESID 54 (G): ----- ----- ----- ----- ----- -0.210 RESID 55 (A): ----- -0.175 ----- ----- ----- 0.358 RESID 56 (T): ----- -0.129 ----- ----- ----- -0.203 RESID 57 (A): ----- 0.448 ----- ----- ----- 0.007 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 61 Average Difference: 0.004 +/- 0.238 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: 0.481 ppm Count: 54 Average Difference: -0.103 +/- 0.474 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.226 0.048 RESID 2 (Y): H 7.749 7.749 7.911 -0.162 RESID 3 (W): HA 4.308 4.308 4.439 -0.131 RESID 3 (W): H 8.235 8.235 7.928 0.307 RESID 4 (I): HA 3.561 3.561 3.618 -0.057 RESID 4 (I): H 8.505 8.505 7.996 0.509 RESID 5 (A): HA 4.212 4.212 4.111 0.101 RESID 5 (A): H 8.059 8.059 7.973 0.086 RESID 6 (D): HA 4.371 4.371 4.662 -0.291 RESID 6 (D): H 8.076 8.076 7.553 0.523 RESID 7 (Q): HA 3.724 3.724 3.915 -0.191 RESID 7 (Q): H 8.055 8.055 7.656 0.399 RESID 8 (F): HA 4.552 4.552 4.665 -0.113 RESID 8 (F): H 7.830 7.830 8.090 -0.260 RESID 9 (G): H 7.864 7.864 8.803 -0.939 RESID 10 (I): HA 4.087 4.087 4.385 -0.298 RESID 10 (I): H 7.621 7.621 7.555 0.066 RESID 11 (H): H 8.202 8.202 8.126 0.076 RESID 12 (L): HA 4.447 4.447 4.093 0.354 RESID 12 (L): H 8.123 8.123 7.775 0.348 RESID 13 (A): HA 4.427 4.427 4.540 -0.113 RESID 13 (A): H 8.260 8.260 8.095 0.165 RESID 14 (T): HA 3.990 3.990 4.447 -0.457 RESID 14 (T): H 8.536 8.536 8.192 0.344 RESID 15 (G): H 8.295 8.295 8.283 0.012 RESID 16 (T): HA 3.898 3.898 4.389 -0.491 RESID 16 (T): H 7.981 7.981 7.875 0.106 RESID 17 (A): HA 3.989 3.989 4.108 -0.119 RESID 17 (A): H 8.538 8.538 8.496 0.042 RESID 18 (R): HA 3.933 3.933 4.122 -0.189 RESID 18 (R): H 7.905 7.905 7.911 -0.006 RESID 19 (K): HA 4.126 4.126 4.113 0.013 RESID 19 (K): H 7.745 7.745 7.752 -0.007 RESID 20 (L): HA 4.131 4.131 4.098 0.033 RESID 20 (L): H 7.926 7.926 7.983 -0.057 RESID 21 (L): HA 3.987 3.987 4.047 -0.060 RESID 21 (L): H 8.168 8.168 8.108 0.060 RESID 22 (D): HA 4.406 4.406 4.686 -0.280 RESID 22 (D): H 8.359 8.359 7.625 0.734 RESID 23 (A): HA 4.231 4.231 4.538 -0.307 RESID 23 (A): H 7.772 7.772 7.981 -0.209 RESID 24 (V): HA 3.960 3.960 4.094 -0.134 RESID 24 (V): H 7.992 7.992 8.734 -0.742 RESID 25 (A): HA 4.280 4.280 4.502 -0.222 RESID 25 (A): H 8.314 8.314 7.574 0.740 RESID 26 (S): HA 4.391 4.391 4.141 0.250 RESID 26 (S): H 7.919 7.919 8.218 -0.299 RESID 27 (G): H 8.225 8.225 7.679 0.546 RESID 28 (A): HA 4.370 4.370 4.768 -0.398 RESID 28 (A): H 8.043 8.043 7.557 0.486 RESID 29 (S): HA 4.524 4.524 4.302 0.222 RESID 29 (S): H 8.207 8.207 8.767 -0.560 RESID 30 (L): HA 4.236 4.236 4.475 -0.239 RESID 30 (L): H 8.232 8.232 8.630 -0.398 RESID 31 (G): H 8.404 8.404 8.417 -0.013 RESID 32 (T): HA 4.113 4.113 4.276 -0.163 RESID 32 (T): H 7.953 7.953 7.993 -0.040 RESID 33 (A): HA 4.195 4.195 4.153 0.042 RESID 33 (A): H 8.059 8.059 8.508 -0.449 RESID 34 (F): HA 4.342 4.342 4.372 -0.030 RESID 34 (F): H 8.243 8.243 8.021 0.222 RESID 35 (A): HA 3.985 3.985 4.104 -0.119 RESID 35 (A): H 7.952 7.952 8.110 -0.158 RESID 36 (A): HA 4.170 4.170 4.212 -0.042 RESID 36 (A): H 7.799 7.799 7.451 0.348 RESID 37 (I): HA 3.917 3.917 4.210 -0.293 RESID 37 (I): H 7.795 7.795 7.166 0.629 RESID 38 (L): HA 4.137 4.137 4.120 0.017 RESID 38 (L): H 7.644 7.644 7.837 -0.193 RESID 39 (G): H 7.839 7.839 7.301 0.538 RESID 40 (V): HA 4.238 4.238 3.823 0.415 RESID 40 (V): H 7.352 7.352 7.703 -0.351 RESID 41 (T): HA 4.393 4.393 4.281 0.112 RESID 41 (T): H 7.981 7.981 7.397 0.584 RESID 42 (L): HA 4.313 4.313 4.498 -0.185 RESID 42 (L): H 8.320 8.320 7.251 1.069 RESID 43 (P): HA 4.381 4.381 4.425 -0.044 RESID 44 (A): HA 3.990 3.990 4.371 -0.381 RESID 44 (A): H 8.649 8.649 8.308 0.341 RESID 45 (W): HA 4.470 4.470 4.728 -0.258 RESID 45 (W): H 7.594 7.594 7.808 -0.214 RESID 46 (A): HA 3.893 3.893 3.373 0.520 RESID 46 (A): H 6.722 6.722 7.331 -0.609 RESID 47 (L): HA 3.983 3.983 3.998 -0.015 RESID 47 (L): H 7.313 7.313 8.062 -0.749 RESID 48 (A): HA 4.182 4.182 4.281 -0.099 RESID 48 (A): H 7.949 7.949 7.675 0.274 RESID 49 (A): HA 4.175 4.175 4.134 0.041 RESID 49 (A): H 8.047 8.047 8.120 -0.073 RESID 50 (A): HA 4.008 4.008 4.209 -0.201 RESID 50 (A): H 8.110 8.110 8.283 -0.173 RESID 51 (G): H 8.130 8.130 7.524 0.606 RESID 52 (A): HA 4.013 4.013 4.194 -0.181 RESID 52 (A): H 7.919 7.919 7.719 0.200 RESID 54 (G): H 8.225 8.225 8.389 -0.164 RESID 55 (A): HA 4.221 4.221 3.956 0.265 RESID 55 (A): H 8.042 8.042 8.273 -0.231 RESID 56 (T): HA 4.120 4.120 4.329 -0.209 RESID 56 (T): H 7.890 7.890 8.518 -0.628 RESID 57 (A): HA 4.384 4.384 4.736 -0.352 RESID 57 (A): H 8.158 8.158 7.818 0.340 N HA C CA CB H RESID 3 (W): ----- -0.131 ----- ----- ----- 0.307 RESID 4 (I): ----- -0.057 ----- ----- ----- 0.509 RESID 5 (A): ----- 0.101 ----- ----- ----- 0.086 RESID 6 (D): ----- -0.291 ----- ----- ----- 0.523 RESID 7 (Q): ----- -0.191 ----- ----- ----- 0.399 RESID 8 (F): ----- -0.113 ----- ----- ----- -0.260 RESID 9 (G): ----- ----- ----- ----- ----- -0.939 RESID 10 (I): ----- -0.298 ----- ----- ----- 0.066 RESID 11 (H): ----- ----- ----- ----- ----- 0.076 RESID 12 (L): ----- 0.354 ----- ----- ----- 0.348 RESID 13 (A): ----- -0.113 ----- ----- ----- 0.165 RESID 14 (T): ----- -0.457 ----- ----- ----- 0.344 RESID 15 (G): ----- ----- ----- ----- ----- 0.012 RESID 16 (T): ----- -0.491 ----- ----- ----- 0.106 RESID 17 (A): ----- -0.119 ----- ----- ----- 0.042 RESID 18 (R): ----- -0.189 ----- ----- ----- -0.006 RESID 19 (K): ----- 0.013 ----- ----- ----- -0.007 RESID 20 (L): ----- 0.033 ----- ----- ----- -0.057 RESID 21 (L): ----- -0.060 ----- ----- ----- 0.060 RESID 22 (D): ----- -0.280 ----- ----- ----- 0.734 RESID 23 (A): ----- -0.307 ----- ----- ----- -0.209 RESID 24 (V): ----- -0.134 ----- ----- ----- -0.742 RESID 25 (A): ----- -0.222 ----- ----- ----- 0.740 RESID 26 (S): ----- 0.250 ----- ----- ----- -0.299 RESID 27 (G): ----- ----- ----- ----- ----- 0.546 RESID 28 (A): ----- -0.398 ----- ----- ----- 0.486 RESID 29 (S): ----- 0.222 ----- ----- ----- -0.560 RESID 30 (L): ----- -0.239 ----- ----- ----- -0.398 RESID 31 (G): ----- ----- ----- ----- ----- -0.013 RESID 32 (T): ----- -0.163 ----- ----- ----- -0.040 RESID 33 (A): ----- 0.042 ----- ----- ----- -0.449 RESID 34 (F): ----- -0.030 ----- ----- ----- 0.222 RESID 35 (A): ----- -0.119 ----- ----- ----- -0.158 RESID 36 (A): ----- -0.042 ----- ----- ----- 0.348 RESID 37 (I): ----- -0.293 ----- ----- ----- 0.629 RESID 38 (L): ----- 0.017 ----- ----- ----- -0.193 RESID 39 (G): ----- ----- ----- ----- ----- 0.538 RESID 40 (V): ----- 0.415 ----- ----- ----- -0.351 RESID 41 (T): ----- 0.112 ----- ----- ----- 0.584 RESID 42 (L): ----- -0.185 ----- ----- ----- 1.069 RESID 43 (P): ----- -0.044 ----- ----- ----- ----- RESID 44 (A): ----- -0.381 ----- ----- ----- 0.341 RESID 45 (W): ----- -0.258 ----- ----- ----- -0.214 RESID 46 (A): ----- 0.520 ----- ----- ----- -0.609 RESID 47 (L): ----- -0.015 ----- ----- ----- -0.749 RESID 48 (A): ----- -0.099 ----- ----- ----- 0.274 RESID 49 (A): ----- 0.041 ----- ----- ----- -0.073 RESID 50 (A): ----- -0.201 ----- ----- ----- -0.173 RESID 51 (G): ----- ----- ----- ----- ----- 0.606 RESID 52 (A): ----- -0.181 ----- ----- ----- 0.200 RESID 54 (G): ----- ----- ----- ----- ----- -0.164 RESID 55 (A): ----- 0.265 ----- ----- ----- -0.231 RESID 56 (T): ----- -0.209 ----- ----- ----- -0.628 RESID 57 (A): ----- -0.352 ----- ----- ----- 0.340 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 61 Average Difference: 0.039 +/- 0.237 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: 0.425 ppm Count: 54 Average Difference: -0.056 +/- 0.426 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.274 4.274 4.448 -0.174 RESID 2 (Y): H 7.749 7.749 8.133 -0.384 RESID 3 (W): HA 4.308 4.308 4.504 -0.196 RESID 3 (W): H 8.235 8.235 8.296 -0.061 RESID 4 (I): HA 3.561 3.561 3.913 -0.352 RESID 4 (I): H 8.505 8.505 7.963 0.542 RESID 5 (A): HA 4.212 4.212 4.080 0.132 RESID 5 (A): H 8.059 8.059 7.889 0.170 RESID 6 (D): HA 4.371 4.371 4.559 -0.188 RESID 6 (D): H 8.076 8.076 7.635 0.441 RESID 7 (Q): HA 3.724 3.724 3.746 -0.022 RESID 7 (Q): H 8.055 8.055 7.615 0.440 RESID 8 (F): HA 4.552 4.552 4.678 -0.126 RESID 8 (F): H 7.830 7.830 7.799 0.031 RESID 9 (G): H 7.864 7.864 8.352 -0.488 RESID 10 (I): HA 4.087 4.087 4.004 0.083 RESID 10 (I): H 7.621 7.621 7.495 0.126 RESID 11 (H): H 8.202 8.202 7.831 0.371 RESID 12 (L): HA 4.447 4.447 4.550 -0.103 RESID 12 (L): H 8.123 8.123 7.057 1.066 RESID 13 (A): HA 4.427 4.427 4.127 0.300 RESID 13 (A): H 8.260 8.260 8.625 -0.365 RESID 14 (T): HA 3.990 3.990 4.473 -0.483 RESID 14 (T): H 8.536 8.536 8.213 0.323 RESID 15 (G): H 8.295 8.295 8.028 0.267 RESID 16 (T): HA 3.898 3.898 4.566 -0.668 RESID 16 (T): H 7.981 7.981 7.973 0.008 RESID 17 (A): HA 3.989 3.989 4.708 -0.719 RESID 17 (A): H 8.538 8.538 8.363 0.175 RESID 18 (R): HA 3.933 3.933 4.144 -0.211 RESID 18 (R): H 7.905 7.905 8.689 -0.784 RESID 19 (K): HA 4.126 4.126 4.119 0.007 RESID 19 (K): H 7.745 7.745 8.313 -0.568 RESID 20 (L): HA 4.131 4.131 4.114 0.017 RESID 20 (L): H 7.926 7.926 7.438 0.488 RESID 21 (L): HA 3.987 3.987 4.023 -0.036 RESID 21 (L): H 8.168 8.168 7.632 0.536 RESID 22 (D): HA 4.406 4.406 4.616 -0.210 RESID 22 (D): H 8.359 8.359 7.427 0.932 RESID 23 (A): HA 4.231 4.231 4.451 -0.220 RESID 23 (A): H 7.772 7.772 8.115 -0.343 RESID 24 (V): HA 3.960 3.960 4.121 -0.161 RESID 24 (V): H 7.992 7.992 8.730 -0.738 RESID 25 (A): HA 4.280 4.280 4.563 -0.283 RESID 25 (A): H 8.314 8.314 7.582 0.732 RESID 26 (S): HA 4.391 4.391 4.167 0.224 RESID 26 (S): H 7.919 7.919 8.108 -0.189 RESID 27 (G): H 8.225 8.225 7.724 0.501 RESID 28 (A): HA 4.370 4.370 4.733 -0.363 RESID 28 (A): H 8.043 8.043 7.577 0.466 RESID 29 (S): HA 4.524 4.524 4.279 0.245 RESID 29 (S): H 8.207 8.207 8.794 -0.587 RESID 30 (L): HA 4.236 4.236 4.421 -0.185 RESID 30 (L): H 8.232 8.232 8.460 -0.228 RESID 31 (G): H 8.404 8.404 8.370 0.034 RESID 32 (T): HA 4.113 4.113 4.365 -0.252 RESID 32 (T): H 7.953 7.953 7.983 -0.030 RESID 33 (A): HA 4.195 4.195 4.181 0.014 RESID 33 (A): H 8.059 8.059 8.258 -0.199 RESID 34 (F): HA 4.342 4.342 4.256 0.086 RESID 34 (F): H 8.243 8.243 8.243 0.000 RESID 35 (A): HA 3.985 3.985 4.051 -0.066 RESID 35 (A): H 7.952 7.952 8.298 -0.346 RESID 36 (A): HA 4.170 4.170 4.168 0.002 RESID 36 (A): H 7.799 7.799 7.783 0.016 RESID 37 (I): HA 3.917 3.917 4.138 -0.221 RESID 37 (I): H 7.795 7.795 7.247 0.548 RESID 38 (L): HA 4.137 4.137 4.316 -0.179 RESID 38 (L): H 7.644 7.644 7.842 -0.198 RESID 39 (G): H 7.839 7.839 7.523 0.316 RESID 40 (V): HA 4.238 4.238 3.788 0.450 RESID 40 (V): H 7.352 7.352 7.393 -0.041 RESID 41 (T): HA 4.393 4.393 4.222 0.171 RESID 41 (T): H 7.981 7.981 7.266 0.715 RESID 42 (L): HA 4.313 4.313 4.424 -0.111 RESID 42 (L): H 8.320 8.320 7.142 1.178 RESID 43 (P): HA 4.381 4.381 4.412 -0.031 RESID 44 (A): HA 3.990 3.990 4.368 -0.378 RESID 44 (A): H 8.649 8.649 8.281 0.368 RESID 45 (W): HA 4.470 4.470 4.754 -0.284 RESID 45 (W): H 7.594 7.594 7.718 -0.124 RESID 46 (A): HA 3.893 3.893 3.344 0.549 RESID 46 (A): H 6.722 6.722 7.436 -0.714 RESID 47 (L): HA 3.983 3.983 3.987 -0.004 RESID 47 (L): H 7.313 7.313 8.065 -0.752 RESID 48 (A): HA 4.182 4.182 4.317 -0.135 RESID 48 (A): H 7.949 7.949 7.242 0.707 RESID 49 (A): HA 4.175 4.175 4.249 -0.074 RESID 49 (A): H 8.047 8.047 8.441 -0.394 RESID 50 (A): HA 4.008 4.008 4.080 -0.072 RESID 50 (A): H 8.110 8.110 7.648 0.462 RESID 51 (G): H 8.130 8.130 7.592 0.538 RESID 52 (A): HA 4.013 4.013 4.715 -0.702 RESID 52 (A): H 7.919 7.919 8.135 -0.216 RESID 54 (G): H 8.225 8.225 8.710 -0.485 RESID 55 (A): HA 4.221 4.221 4.340 -0.119 RESID 55 (A): H 8.042 8.042 7.855 0.187 RESID 56 (T): HA 4.120 4.120 4.184 -0.064 RESID 56 (T): H 7.890 7.890 7.898 -0.008 RESID 57 (A): HA 4.384 4.384 4.642 -0.258 RESID 57 (A): H 8.158 8.158 8.379 -0.221 N HA C CA CB H RESID 3 (W): ----- -0.196 ----- ----- ----- -0.061 RESID 4 (I): ----- -0.352 ----- ----- ----- 0.542 RESID 5 (A): ----- 0.132 ----- ----- ----- 0.170 RESID 6 (D): ----- -0.188 ----- ----- ----- 0.441 RESID 7 (Q): ----- -0.022 ----- ----- ----- 0.440 RESID 8 (F): ----- -0.126 ----- ----- ----- 0.031 RESID 9 (G): ----- ----- ----- ----- ----- -0.488 RESID 10 (I): ----- 0.083 ----- ----- ----- 0.126 RESID 11 (H): ----- ----- ----- ----- ----- 0.371 RESID 12 (L): ----- -0.103 ----- ----- ----- 1.066 RESID 13 (A): ----- 0.300 ----- ----- ----- -0.365 RESID 14 (T): ----- -0.483 ----- ----- ----- 0.323 RESID 15 (G): ----- ----- ----- ----- ----- 0.267 RESID 16 (T): ----- -0.668 ----- ----- ----- 0.008 RESID 17 (A): ----- -0.719 ----- ----- ----- 0.175 RESID 18 (R): ----- -0.211 ----- ----- ----- -0.784 RESID 19 (K): ----- 0.007 ----- ----- ----- -0.568 RESID 20 (L): ----- 0.017 ----- ----- ----- 0.488 RESID 21 (L): ----- -0.036 ----- ----- ----- 0.536 RESID 22 (D): ----- -0.210 ----- ----- ----- 0.932 RESID 23 (A): ----- -0.220 ----- ----- ----- -0.343 RESID 24 (V): ----- -0.161 ----- ----- ----- -0.738 RESID 25 (A): ----- -0.283 ----- ----- ----- 0.732 RESID 26 (S): ----- 0.224 ----- ----- ----- -0.189 RESID 27 (G): ----- ----- ----- ----- ----- 0.501 RESID 28 (A): ----- -0.363 ----- ----- ----- 0.466 RESID 29 (S): ----- 0.245 ----- ----- ----- -0.587 RESID 30 (L): ----- -0.185 ----- ----- ----- -0.228 RESID 31 (G): ----- ----- ----- ----- ----- 0.034 RESID 32 (T): ----- -0.252 ----- ----- ----- -0.030 RESID 33 (A): ----- 0.014 ----- ----- ----- -0.199 RESID 34 (F): ----- 0.086 ----- ----- ----- 0.000 RESID 35 (A): ----- -0.066 ----- ----- ----- -0.346 RESID 36 (A): ----- 0.002 ----- ----- ----- 0.016 RESID 37 (I): ----- -0.221 ----- ----- ----- 0.548 RESID 38 (L): ----- -0.179 ----- ----- ----- -0.198 RESID 39 (G): ----- ----- ----- ----- ----- 0.316 RESID 40 (V): ----- 0.450 ----- ----- ----- -0.041 RESID 41 (T): ----- 0.171 ----- ----- ----- 0.715 RESID 42 (L): ----- -0.111 ----- ----- ----- 1.178 RESID 43 (P): ----- -0.031 ----- ----- ----- ----- RESID 44 (A): ----- -0.378 ----- ----- ----- 0.368 RESID 45 (W): ----- -0.284 ----- ----- ----- -0.124 RESID 46 (A): ----- 0.549 ----- ----- ----- -0.714 RESID 47 (L): ----- -0.004 ----- ----- ----- -0.752 RESID 48 (A): ----- -0.135 ----- ----- ----- 0.707 RESID 49 (A): ----- -0.074 ----- ----- ----- -0.394 RESID 50 (A): ----- -0.072 ----- ----- ----- 0.462 RESID 51 (G): ----- ----- ----- ----- ----- 0.538 RESID 52 (A): ----- -0.702 ----- ----- ----- -0.216 RESID 54 (G): ----- ----- ----- ----- ----- -0.485 RESID 55 (A): ----- -0.119 ----- ----- ----- 0.187 RESID 56 (T): ----- -0.064 ----- ----- ----- -0.008 RESID 57 (A): ----- -0.258 ----- ----- ----- -0.221 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 61 Average Difference: 0.053 +/- 0.267 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: 0.479 ppm Count: 54 Average Difference: -0.078 +/- 0.477 ppm