For BMRB entry 19712: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.546 8.546 8.520 0.026 RESID 3 (T): HA 4.288 4.288 4.457 -0.169 RESID 3 (T): H 7.955 7.955 8.654 -0.699 RESID 4 (F): HA 4.727 4.727 4.095 0.632 RESID 4 (F): H 8.373 8.373 8.004 0.369 RESID 5 (T): HA 4.324 4.324 3.568 0.756 RESID 5 (T): H 8.058 8.058 7.607 0.451 RESID 6 (S): HA 4.412 4.412 4.859 -0.447 RESID 6 (S): H 8.286 8.286 7.834 0.452 RESID 7 (D): HA 4.599 4.599 4.902 -0.303 RESID 7 (D): H 8.387 8.387 8.310 0.077 RESID 8 (L): HA 4.284 4.284 4.374 -0.090 RESID 8 (L): H 8.244 8.244 8.395 -0.151 RESID 9 (S): HA 4.291 4.291 4.630 -0.339 RESID 9 (S): H 8.252 8.252 8.503 -0.251 RESID 10 (K): HA 4.218 4.218 4.841 -0.623 RESID 10 (K): H 8.093 8.093 7.561 0.532 RESID 11 (Q): HA 4.201 4.201 4.741 -0.540 RESID 11 (Q): H 8.149 8.149 7.736 0.413 RESID 12 (M): HA 4.317 4.317 4.546 -0.229 RESID 12 (M): H 8.196 8.196 8.282 -0.086 RESID 13 (E): HA 4.128 4.128 4.405 -0.277 RESID 13 (E): H 8.288 8.288 8.267 0.021 RESID 14 (E): HA 4.059 4.059 4.907 -0.848 RESID 14 (E): H 8.322 8.322 7.431 0.891 RESID 15 (E): HA 4.205 4.205 4.255 -0.050 RESID 15 (E): H 8.294 8.294 8.424 -0.130 RESID 16 (A): HA 4.137 4.137 3.977 0.160 RESID 16 (A): H 8.030 8.030 8.426 -0.396 RESID 20 (Y): HA 4.108 4.108 4.412 -0.304 RESID 20 (Y): H 8.373 8.373 7.906 0.467 RESID 21 (I): HA 3.633 3.633 4.156 -0.523 RESID 21 (I): H 8.691 8.691 8.303 0.388 RESID 22 (Q): HA 3.981 3.981 4.099 -0.118 RESID 22 (Q): H 7.885 7.885 7.986 -0.101 RESID 23 (W): HA 4.188 4.188 3.896 0.292 RESID 23 (W): H 7.954 7.954 8.689 -0.735 RESID 24 (L): HA 3.329 3.329 4.056 -0.727 RESID 24 (L): H 8.488 8.488 7.612 0.876 RESID 25 (K): HA 3.955 3.955 4.009 -0.054 RESID 25 (K): H 8.387 8.387 8.775 -0.388 RESID 26 (E): HA 4.174 4.174 3.683 0.491 RESID 26 (E): H 7.618 7.618 8.043 -0.425 RESID 27 (G): H 7.525 7.525 8.228 -0.703 RESID 28 (G): H 8.225 8.225 7.560 0.665 RESID 29 (P): HA 4.561 4.561 4.091 0.470 RESID 30 (S): HA 4.442 4.442 2.292 2.150 RESID 30 (S): H 7.737 7.737 8.149 -0.412 RESID 31 (S): HA 4.213 4.213 4.632 -0.419 RESID 32 (G): H 7.927 7.927 8.223 -0.296 RESID 33 (R): HA 4.954 4.954 4.158 0.796 RESID 33 (R): H 8.070 8.070 7.884 0.186 RESID 34 (P): HA 4.748 4.748 4.385 0.363 RESID 35 (P): HA 2.664 2.664 5.080 -2.416 RESID 36 (P): HA 4.314 4.314 4.899 -0.585 RESID 37 (S): HA 4.213 4.213 2.864 1.349 N HA C CA CB H RESID 3 (T): ----- -0.169 ----- ----- ----- -0.699 RESID 4 (F): ----- 0.632 ----- ----- ----- 0.369 RESID 5 (T): ----- 0.756 ----- ----- ----- 0.451 RESID 6 (S): ----- -0.447 ----- ----- ----- 0.452 RESID 7 (D): ----- -0.303 ----- ----- ----- 0.077 RESID 8 (L): ----- -0.090 ----- ----- ----- -0.151 RESID 9 (S): ----- -0.339 ----- ----- ----- -0.251 RESID 10 (K): ----- -0.623 ----- ----- ----- 0.532 RESID 11 (Q): ----- -0.540 ----- ----- ----- 0.413 RESID 12 (M): ----- -0.229 ----- ----- ----- -0.086 RESID 13 (E): ----- -0.277 ----- ----- ----- 0.021 RESID 14 (E): ----- -0.848 ----- ----- ----- 0.891 RESID 15 (E): ----- -0.050 ----- ----- ----- -0.130 RESID 16 (A): ----- 0.160 ----- ----- ----- -0.396 RESID 20 (Y): ----- -0.304 ----- ----- ----- 0.467 RESID 21 (I): ----- -0.523 ----- ----- ----- 0.388 RESID 22 (Q): ----- -0.118 ----- ----- ----- -0.101 RESID 23 (W): ----- 0.292 ----- ----- ----- -0.735 RESID 24 (L): ----- -0.727 ----- ----- ----- 0.876 RESID 25 (K): ----- -0.054 ----- ----- ----- -0.388 RESID 26 (E): ----- 0.491 ----- ----- ----- -0.425 RESID 27 (G): ----- ----- ----- ----- ----- -0.703 RESID 28 (G): ----- ----- ----- ----- ----- 0.665 RESID 29 (P): ----- 0.470 ----- ----- ----- ----- RESID 30 (S): ----- 2.150 ----- ----- ----- -0.412 RESID 31 (S): ----- -0.419 ----- ----- ----- ----- RESID 32 (G): ----- ----- ----- ----- ----- -0.296 RESID 33 (R): ----- 0.796 ----- ----- ----- 0.186 RESID 34 (P): ----- 0.363 ----- ----- ----- ----- RESID 35 (P): ----- -2.416 ----- ----- ----- ----- RESID 36 (P): ----- -0.585 ----- ----- ----- ----- RESID 37 (S): ----- 1.349 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.865 ppm Count: 37 Average Difference: 0.134 +/- 0.866 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: 0.463 ppm Count: 27 Average Difference: -0.038 +/- 0.471 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.546 8.546 8.765 -0.219 RESID 3 (T): HA 4.288 4.288 3.713 0.575 RESID 3 (T): H 7.955 7.955 7.663 0.292 RESID 4 (F): HA 4.727 4.727 4.066 0.661 RESID 4 (F): H 8.373 8.373 8.408 -0.035 RESID 5 (T): HA 4.324 4.324 4.409 -0.085 RESID 5 (T): H 8.058 8.058 8.176 -0.118 RESID 6 (S): HA 4.412 4.412 4.833 -0.421 RESID 6 (S): H 8.286 8.286 7.383 0.903 RESID 7 (D): HA 4.599 4.599 4.903 -0.304 RESID 7 (D): H 8.387 8.387 8.546 -0.159 RESID 8 (L): HA 4.284 4.284 4.327 -0.043 RESID 8 (L): H 8.244 8.244 8.629 -0.385 RESID 9 (S): HA 4.291 4.291 4.727 -0.436 RESID 9 (S): H 8.252 8.252 8.461 -0.209 RESID 10 (K): HA 4.218 4.218 4.897 -0.679 RESID 10 (K): H 8.093 8.093 7.716 0.377 RESID 11 (Q): HA 4.201 4.201 4.729 -0.528 RESID 11 (Q): H 8.149 8.149 7.542 0.607 RESID 12 (M): HA 4.317 4.317 4.584 -0.267 RESID 12 (M): H 8.196 8.196 7.841 0.355 RESID 13 (E): HA 4.128 4.128 4.342 -0.214 RESID 13 (E): H 8.288 8.288 8.307 -0.019 RESID 14 (E): HA 4.059 4.059 4.432 -0.373 RESID 14 (E): H 8.322 8.322 7.921 0.401 RESID 15 (E): HA 4.205 4.205 4.206 -0.001 RESID 15 (E): H 8.294 8.294 8.375 -0.081 RESID 16 (A): HA 4.137 4.137 3.974 0.163 RESID 16 (A): H 8.030 8.030 8.436 -0.406 RESID 20 (Y): HA 4.108 4.108 4.379 -0.271 RESID 20 (Y): H 8.373 8.373 7.914 0.459 RESID 21 (I): HA 3.633 3.633 4.177 -0.544 RESID 21 (I): H 8.691 8.691 8.354 0.337 RESID 22 (Q): HA 3.981 3.981 4.077 -0.096 RESID 22 (Q): H 7.885 7.885 7.962 -0.077 RESID 23 (W): HA 4.188 4.188 3.880 0.308 RESID 23 (W): H 7.954 7.954 8.662 -0.708 RESID 24 (L): HA 3.329 3.329 4.052 -0.723 RESID 24 (L): H 8.488 8.488 7.609 0.879 RESID 25 (K): HA 3.955 3.955 4.020 -0.065 RESID 25 (K): H 8.387 8.387 8.889 -0.502 RESID 26 (E): HA 4.174 4.174 3.729 0.445 RESID 26 (E): H 7.618 7.618 8.012 -0.394 RESID 27 (G): H 7.525 7.525 8.254 -0.729 RESID 28 (G): H 8.225 8.225 7.464 0.761 RESID 29 (P): HA 4.561 4.561 4.104 0.458 RESID 30 (S): HA 4.442 4.442 2.308 2.134 RESID 30 (S): H 7.737 7.737 8.144 -0.407 RESID 31 (S): HA 4.213 4.213 4.628 -0.415 RESID 32 (G): H 7.927 7.927 8.248 -0.321 RESID 33 (R): HA 4.954 4.954 4.166 0.788 RESID 33 (R): H 8.070 8.070 7.884 0.186 RESID 34 (P): HA 4.748 4.748 4.161 0.587 RESID 35 (P): HA 2.664 2.664 5.014 -2.350 RESID 36 (P): HA 4.314 4.314 4.708 -0.394 RESID 37 (S): HA 4.213 4.213 2.759 1.454 N HA C CA CB H RESID 3 (T): ----- 0.575 ----- ----- ----- 0.292 RESID 4 (F): ----- 0.661 ----- ----- ----- -0.035 RESID 5 (T): ----- -0.085 ----- ----- ----- -0.118 RESID 6 (S): ----- -0.421 ----- ----- ----- 0.903 RESID 7 (D): ----- -0.304 ----- ----- ----- -0.159 RESID 8 (L): ----- -0.043 ----- ----- ----- -0.385 RESID 9 (S): ----- -0.436 ----- ----- ----- -0.209 RESID 10 (K): ----- -0.679 ----- ----- ----- 0.377 RESID 11 (Q): ----- -0.528 ----- ----- ----- 0.607 RESID 12 (M): ----- -0.267 ----- ----- ----- 0.355 RESID 13 (E): ----- -0.214 ----- ----- ----- -0.019 RESID 14 (E): ----- -0.373 ----- ----- ----- 0.401 RESID 15 (E): ----- -0.001 ----- ----- ----- -0.081 RESID 16 (A): ----- 0.163 ----- ----- ----- -0.406 RESID 20 (Y): ----- -0.271 ----- ----- ----- 0.459 RESID 21 (I): ----- -0.544 ----- ----- ----- 0.337 RESID 22 (Q): ----- -0.096 ----- ----- ----- -0.077 RESID 23 (W): ----- 0.308 ----- ----- ----- -0.708 RESID 24 (L): ----- -0.723 ----- ----- ----- 0.879 RESID 25 (K): ----- -0.065 ----- ----- ----- -0.502 RESID 26 (E): ----- 0.445 ----- ----- ----- -0.394 RESID 27 (G): ----- ----- ----- ----- ----- -0.729 RESID 28 (G): ----- ----- ----- ----- ----- 0.761 RESID 29 (P): ----- 0.458 ----- ----- ----- ----- RESID 30 (S): ----- 2.134 ----- ----- ----- -0.407 RESID 31 (S): ----- -0.415 ----- ----- ----- ----- RESID 32 (G): ----- ----- ----- ----- ----- -0.321 RESID 33 (R): ----- 0.788 ----- ----- ----- 0.186 RESID 34 (P): ----- 0.587 ----- ----- ----- ----- RESID 35 (P): ----- -2.350 ----- ----- ----- ----- RESID 36 (P): ----- -0.394 ----- ----- ----- ----- RESID 37 (S): ----- 1.454 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.851 ppm Count: 37 Average Difference: 0.104 +/- 0.857 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: 27 Average Difference: -0.029 +/- 0.462 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.546 8.546 8.503 0.043 RESID 3 (T): HA 4.288 4.288 4.385 -0.097 RESID 3 (T): H 7.955 7.955 8.491 -0.536 RESID 4 (F): HA 4.727 4.727 4.082 0.645 RESID 4 (F): H 8.373 8.373 8.302 0.071 RESID 5 (T): HA 4.324 4.324 4.161 0.163 RESID 5 (T): H 8.058 8.058 7.722 0.336 RESID 6 (S): HA 4.412 4.412 4.821 -0.409 RESID 6 (S): H 8.286 8.286 7.137 1.149 RESID 7 (D): HA 4.599 4.599 4.790 -0.191 RESID 7 (D): H 8.387 8.387 8.727 -0.340 RESID 8 (L): HA 4.284 4.284 4.505 -0.221 RESID 8 (L): H 8.244 8.244 8.141 0.103 RESID 9 (S): HA 4.291 4.291 4.668 -0.377 RESID 9 (S): H 8.252 8.252 8.370 -0.118 RESID 10 (K): HA 4.218 4.218 4.869 -0.651 RESID 10 (K): H 8.093 8.093 7.737 0.356 RESID 11 (Q): HA 4.201 4.201 4.680 -0.479 RESID 11 (Q): H 8.149 8.149 7.836 0.313 RESID 12 (M): HA 4.317 4.317 4.672 -0.355 RESID 12 (M): H 8.196 8.196 7.751 0.445 RESID 13 (E): HA 4.128 4.128 4.464 -0.336 RESID 13 (E): H 8.288 8.288 8.357 -0.069 RESID 14 (E): HA 4.059 4.059 4.798 -0.739 RESID 14 (E): H 8.322 8.322 7.858 0.464 RESID 15 (E): HA 4.205 4.205 4.227 -0.022 RESID 15 (E): H 8.294 8.294 8.374 -0.080 RESID 16 (A): HA 4.137 4.137 3.959 0.178 RESID 16 (A): H 8.030 8.030 8.470 -0.441 RESID 20 (Y): HA 4.108 4.108 4.399 -0.291 RESID 20 (Y): H 8.373 8.373 7.805 0.568 RESID 21 (I): HA 3.633 3.633 4.194 -0.561 RESID 21 (I): H 8.691 8.691 8.345 0.346 RESID 22 (Q): HA 3.981 3.981 4.089 -0.108 RESID 22 (Q): H 7.885 7.885 7.988 -0.103 RESID 23 (W): HA 4.188 4.188 3.891 0.297 RESID 23 (W): H 7.954 7.954 8.547 -0.593 RESID 24 (L): HA 3.329 3.329 4.055 -0.726 RESID 24 (L): H 8.488 8.488 7.626 0.862 RESID 25 (K): HA 3.955 3.955 4.007 -0.052 RESID 25 (K): H 8.387 8.387 8.797 -0.410 RESID 26 (E): HA 4.174 4.174 3.705 0.469 RESID 26 (E): H 7.618 7.618 8.084 -0.466 RESID 27 (G): H 7.525 7.525 8.253 -0.728 RESID 28 (G): H 8.225 8.225 7.491 0.734 RESID 29 (P): HA 4.561 4.561 4.143 0.418 RESID 30 (S): HA 4.442 4.442 2.310 2.132 RESID 30 (S): H 7.737 7.737 8.120 -0.383 RESID 31 (S): HA 4.213 4.213 4.629 -0.416 RESID 32 (G): H 7.927 7.927 8.356 -0.429 RESID 33 (R): HA 4.954 4.954 4.160 0.794 RESID 33 (R): H 8.070 8.070 7.979 0.091 RESID 34 (P): HA 4.748 4.748 4.338 0.410 RESID 35 (P): HA 2.664 2.664 4.985 -2.321 RESID 36 (P): HA 4.314 4.314 4.718 -0.404 RESID 37 (S): HA 4.213 4.213 2.718 1.495 N HA C CA CB H RESID 3 (T): ----- -0.097 ----- ----- ----- -0.536 RESID 4 (F): ----- 0.645 ----- ----- ----- 0.071 RESID 5 (T): ----- 0.163 ----- ----- ----- 0.336 RESID 6 (S): ----- -0.409 ----- ----- ----- 1.149 RESID 7 (D): ----- -0.191 ----- ----- ----- -0.340 RESID 8 (L): ----- -0.221 ----- ----- ----- 0.103 RESID 9 (S): ----- -0.377 ----- ----- ----- -0.118 RESID 10 (K): ----- -0.651 ----- ----- ----- 0.356 RESID 11 (Q): ----- -0.479 ----- ----- ----- 0.313 RESID 12 (M): ----- -0.355 ----- ----- ----- 0.445 RESID 13 (E): ----- -0.336 ----- ----- ----- -0.069 RESID 14 (E): ----- -0.739 ----- ----- ----- 0.464 RESID 15 (E): ----- -0.022 ----- ----- ----- -0.080 RESID 16 (A): ----- 0.178 ----- ----- ----- -0.441 RESID 20 (Y): ----- -0.291 ----- ----- ----- 0.568 RESID 21 (I): ----- -0.561 ----- ----- ----- 0.346 RESID 22 (Q): ----- -0.108 ----- ----- ----- -0.103 RESID 23 (W): ----- 0.297 ----- ----- ----- -0.593 RESID 24 (L): ----- -0.726 ----- ----- ----- 0.862 RESID 25 (K): ----- -0.052 ----- ----- ----- -0.410 RESID 26 (E): ----- 0.469 ----- ----- ----- -0.466 RESID 27 (G): ----- ----- ----- ----- ----- -0.728 RESID 28 (G): ----- ----- ----- ----- ----- 0.734 RESID 29 (P): ----- 0.418 ----- ----- ----- ----- RESID 30 (S): ----- 2.132 ----- ----- ----- -0.383 RESID 31 (S): ----- -0.416 ----- ----- ----- ----- RESID 32 (G): ----- ----- ----- ----- ----- -0.429 RESID 33 (R): ----- 0.794 ----- ----- ----- 0.091 RESID 34 (P): ----- 0.410 ----- ----- ----- ----- RESID 35 (P): ----- -2.321 ----- ----- ----- ----- RESID 36 (P): ----- -0.404 ----- ----- ----- ----- RESID 37 (S): ----- 1.495 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.848 ppm Count: 37 Average Difference: 0.120 +/- 0.851 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: 0.473 ppm Count: 27 Average Difference: -0.044 +/- 0.480 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.546 8.546 8.379 0.167 RESID 3 (T): HA 4.288 4.288 4.050 0.238 RESID 3 (T): H 7.955 7.955 8.137 -0.182 RESID 4 (F): HA 4.727 4.727 4.797 -0.070 RESID 4 (F): H 8.373 8.373 8.642 -0.269 RESID 5 (T): HA 4.324 4.324 4.437 -0.113 RESID 5 (T): H 8.058 8.058 8.523 -0.465 RESID 6 (S): HA 4.412 4.412 4.582 -0.170 RESID 6 (S): H 8.286 8.286 7.869 0.417 RESID 7 (D): HA 4.599 4.599 4.633 -0.034 RESID 7 (D): H 8.387 8.387 6.998 1.389 RESID 8 (L): HA 4.284 4.284 4.243 0.041 RESID 8 (L): H 8.244 8.244 8.332 -0.088 RESID 9 (S): HA 4.291 4.291 4.661 -0.370 RESID 9 (S): H 8.252 8.252 8.246 0.006 RESID 10 (K): HA 4.218 4.218 4.822 -0.604 RESID 10 (K): H 8.093 8.093 7.642 0.451 RESID 11 (Q): HA 4.201 4.201 4.647 -0.446 RESID 11 (Q): H 8.149 8.149 7.575 0.574 RESID 12 (M): HA 4.317 4.317 4.545 -0.228 RESID 12 (M): H 8.196 8.196 8.166 0.030 RESID 13 (E): HA 4.128 4.128 4.326 -0.198 RESID 13 (E): H 8.288 8.288 8.322 -0.034 RESID 14 (E): HA 4.059 4.059 4.681 -0.622 RESID 14 (E): H 8.322 8.322 7.969 0.353 RESID 15 (E): HA 4.205 4.205 4.223 -0.018 RESID 15 (E): H 8.294 8.294 8.323 -0.029 RESID 16 (A): HA 4.137 4.137 3.952 0.185 RESID 16 (A): H 8.030 8.030 8.470 -0.440 RESID 20 (Y): HA 4.108 4.108 4.380 -0.272 RESID 20 (Y): H 8.373 8.373 8.079 0.294 RESID 21 (I): HA 3.633 3.633 4.188 -0.555 RESID 21 (I): H 8.691 8.691 8.534 0.157 RESID 22 (Q): HA 3.981 3.981 4.091 -0.110 RESID 22 (Q): H 7.885 7.885 7.987 -0.102 RESID 23 (W): HA 4.188 4.188 3.951 0.237 RESID 23 (W): H 7.954 7.954 8.637 -0.683 RESID 24 (L): HA 3.329 3.329 4.052 -0.723 RESID 24 (L): H 8.488 8.488 7.536 0.952 RESID 25 (K): HA 3.955 3.955 4.063 -0.108 RESID 25 (K): H 8.387 8.387 8.879 -0.492 RESID 26 (E): HA 4.174 4.174 3.607 0.567 RESID 26 (E): H 7.618 7.618 7.913 -0.295 RESID 27 (G): H 7.525 7.525 8.229 -0.704 RESID 28 (G): H 8.225 8.225 7.693 0.532 RESID 29 (P): HA 4.561 4.561 4.092 0.469 RESID 30 (S): HA 4.442 4.442 2.290 2.152 RESID 30 (S): H 7.737 7.737 7.948 -0.211 RESID 31 (S): HA 4.213 4.213 4.686 -0.473 RESID 32 (G): H 7.927 7.927 7.754 0.173 RESID 33 (R): HA 4.954 4.954 4.426 0.528 RESID 33 (R): H 8.070 8.070 7.695 0.375 RESID 34 (P): HA 4.748 4.748 4.144 0.604 RESID 35 (P): HA 2.664 2.664 4.923 -2.259 RESID 36 (P): HA 4.314 4.314 4.534 -0.220 RESID 37 (S): HA 4.213 4.213 2.838 1.375 N HA C CA CB H RESID 3 (T): ----- 0.238 ----- ----- ----- -0.182 RESID 4 (F): ----- -0.070 ----- ----- ----- -0.269 RESID 5 (T): ----- -0.113 ----- ----- ----- -0.465 RESID 6 (S): ----- -0.170 ----- ----- ----- 0.417 RESID 7 (D): ----- -0.034 ----- ----- ----- 1.389 RESID 8 (L): ----- 0.041 ----- ----- ----- -0.088 RESID 9 (S): ----- -0.370 ----- ----- ----- 0.006 RESID 10 (K): ----- -0.604 ----- ----- ----- 0.451 RESID 11 (Q): ----- -0.446 ----- ----- ----- 0.574 RESID 12 (M): ----- -0.228 ----- ----- ----- 0.030 RESID 13 (E): ----- -0.198 ----- ----- ----- -0.034 RESID 14 (E): ----- -0.622 ----- ----- ----- 0.353 RESID 15 (E): ----- -0.018 ----- ----- ----- -0.029 RESID 16 (A): ----- 0.185 ----- ----- ----- -0.440 RESID 20 (Y): ----- -0.272 ----- ----- ----- 0.294 RESID 21 (I): ----- -0.555 ----- ----- ----- 0.157 RESID 22 (Q): ----- -0.110 ----- ----- ----- -0.102 RESID 23 (W): ----- 0.237 ----- ----- ----- -0.683 RESID 24 (L): ----- -0.723 ----- ----- ----- 0.952 RESID 25 (K): ----- -0.108 ----- ----- ----- -0.492 RESID 26 (E): ----- 0.567 ----- ----- ----- -0.295 RESID 27 (G): ----- ----- ----- ----- ----- -0.704 RESID 28 (G): ----- ----- ----- ----- ----- 0.532 RESID 29 (P): ----- 0.469 ----- ----- ----- ----- RESID 30 (S): ----- 2.152 ----- ----- ----- -0.211 RESID 31 (S): ----- -0.473 ----- ----- ----- ----- RESID 32 (G): ----- ----- ----- ----- ----- 0.173 RESID 33 (R): ----- 0.528 ----- ----- ----- 0.375 RESID 34 (P): ----- 0.604 ----- ----- ----- ----- RESID 35 (P): ----- -2.259 ----- ----- ----- ----- RESID 36 (P): ----- -0.220 ----- ----- ----- ----- RESID 37 (S): ----- 1.375 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.815 ppm Count: 37 Average Difference: 0.122 +/- 0.817 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: 0.477 ppm Count: 27 Average Difference: -0.070 +/- 0.480 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.546 8.546 7.953 0.593 RESID 3 (T): HA 4.288 4.288 4.592 -0.304 RESID 3 (T): H 7.955 7.955 8.296 -0.341 RESID 4 (F): HA 4.727 4.727 4.292 0.435 RESID 4 (F): H 8.373 8.373 8.043 0.330 RESID 5 (T): HA 4.324 4.324 4.613 -0.289 RESID 5 (T): H 8.058 8.058 8.313 -0.255 RESID 6 (S): HA 4.412 4.412 4.500 -0.088 RESID 6 (S): H 8.286 8.286 7.495 0.791 RESID 7 (D): HA 4.599 4.599 5.056 -0.457 RESID 7 (D): H 8.387 8.387 7.153 1.234 RESID 8 (L): HA 4.284 4.284 4.293 -0.009 RESID 8 (L): H 8.244 8.244 8.585 -0.341 RESID 9 (S): HA 4.291 4.291 4.545 -0.254 RESID 9 (S): H 8.252 8.252 8.373 -0.121 RESID 10 (K): HA 4.218 4.218 4.816 -0.598 RESID 10 (K): H 8.093 8.093 7.665 0.428 RESID 11 (Q): HA 4.201 4.201 4.700 -0.499 RESID 11 (Q): H 8.149 8.149 7.555 0.594 RESID 12 (M): HA 4.317 4.317 4.548 -0.231 RESID 12 (M): H 8.196 8.196 8.186 0.010 RESID 13 (E): HA 4.128 4.128 4.288 -0.160 RESID 13 (E): H 8.288 8.288 8.237 0.051 RESID 14 (E): HA 4.059 4.059 4.531 -0.472 RESID 14 (E): H 8.322 8.322 7.956 0.366 RESID 15 (E): HA 4.205 4.205 4.200 0.005 RESID 15 (E): H 8.294 8.294 8.364 -0.070 RESID 16 (A): HA 4.137 4.137 3.977 0.160 RESID 16 (A): H 8.030 8.030 8.419 -0.389 RESID 20 (Y): HA 4.108 4.108 4.395 -0.287 RESID 20 (Y): H 8.373 8.373 7.861 0.512 RESID 21 (I): HA 3.633 3.633 4.145 -0.512 RESID 21 (I): H 8.691 8.691 8.209 0.482 RESID 22 (Q): HA 3.981 3.981 4.097 -0.116 RESID 22 (Q): H 7.885 7.885 8.014 -0.129 RESID 23 (W): HA 4.188 4.188 3.913 0.276 RESID 23 (W): H 7.954 7.954 8.585 -0.631 RESID 24 (L): HA 3.329 3.329 4.053 -0.724 RESID 24 (L): H 8.488 8.488 7.620 0.868 RESID 25 (K): HA 3.955 3.955 4.009 -0.054 RESID 25 (K): H 8.387 8.387 8.797 -0.410 RESID 26 (E): HA 4.174 4.174 3.694 0.480 RESID 26 (E): H 7.618 7.618 8.019 -0.401 RESID 27 (G): H 7.525 7.525 8.247 -0.722 RESID 28 (G): H 8.225 8.225 7.519 0.706 RESID 29 (P): HA 4.561 4.561 4.130 0.431 RESID 30 (S): HA 4.442 4.442 2.362 2.080 RESID 30 (S): H 7.737 7.737 7.914 -0.177 RESID 31 (S): HA 4.213 4.213 4.604 -0.391 RESID 32 (G): H 7.927 7.927 8.076 -0.149 RESID 33 (R): HA 4.954 4.954 4.478 0.476 RESID 33 (R): H 8.070 8.070 7.854 0.216 RESID 34 (P): HA 4.748 4.748 4.312 0.436 RESID 35 (P): HA 2.664 2.664 5.213 -2.549 RESID 36 (P): HA 4.314 4.314 4.855 -0.541 RESID 37 (S): HA 4.213 4.213 2.885 1.328 N HA C CA CB H RESID 3 (T): ----- -0.304 ----- ----- ----- -0.341 RESID 4 (F): ----- 0.435 ----- ----- ----- 0.330 RESID 5 (T): ----- -0.289 ----- ----- ----- -0.255 RESID 6 (S): ----- -0.088 ----- ----- ----- 0.791 RESID 7 (D): ----- -0.457 ----- ----- ----- 1.234 RESID 8 (L): ----- -0.009 ----- ----- ----- -0.341 RESID 9 (S): ----- -0.254 ----- ----- ----- -0.121 RESID 10 (K): ----- -0.598 ----- ----- ----- 0.428 RESID 11 (Q): ----- -0.499 ----- ----- ----- 0.594 RESID 12 (M): ----- -0.231 ----- ----- ----- 0.010 RESID 13 (E): ----- -0.160 ----- ----- ----- 0.051 RESID 14 (E): ----- -0.472 ----- ----- ----- 0.366 RESID 15 (E): ----- 0.005 ----- ----- ----- -0.070 RESID 16 (A): ----- 0.160 ----- ----- ----- -0.389 RESID 20 (Y): ----- -0.287 ----- ----- ----- 0.512 RESID 21 (I): ----- -0.512 ----- ----- ----- 0.482 RESID 22 (Q): ----- -0.116 ----- ----- ----- -0.129 RESID 23 (W): ----- 0.276 ----- ----- ----- -0.631 RESID 24 (L): ----- -0.724 ----- ----- ----- 0.868 RESID 25 (K): ----- -0.054 ----- ----- ----- -0.410 RESID 26 (E): ----- 0.480 ----- ----- ----- -0.401 RESID 27 (G): ----- ----- ----- ----- ----- -0.722 RESID 28 (G): ----- ----- ----- ----- ----- 0.706 RESID 29 (P): ----- 0.431 ----- ----- ----- ----- RESID 30 (S): ----- 2.080 ----- ----- ----- -0.177 RESID 31 (S): ----- -0.391 ----- ----- ----- ----- RESID 32 (G): ----- ----- ----- ----- ----- -0.149 RESID 33 (R): ----- 0.476 ----- ----- ----- 0.216 RESID 34 (P): ----- 0.436 ----- ----- ----- ----- RESID 35 (P): ----- -2.549 ----- ----- ----- ----- RESID 36 (P): ----- -0.541 ----- ----- ----- ----- RESID 37 (S): ----- 1.328 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.836 ppm Count: 37 Average Difference: 0.154 +/- 0.833 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: 0.504 ppm Count: 27 Average Difference: -0.113 +/- 0.501 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.546 8.546 8.466 0.080 RESID 3 (T): HA 4.288 4.288 4.533 -0.245 RESID 3 (T): H 7.955 7.955 8.651 -0.696 RESID 4 (F): HA 4.727 4.727 4.690 0.037 RESID 4 (F): H 8.373 8.373 7.960 0.413 RESID 5 (T): HA 4.324 4.324 4.694 -0.370 RESID 5 (T): H 8.058 8.058 8.133 -0.075 RESID 6 (S): HA 4.412 4.412 4.686 -0.274 RESID 6 (S): H 8.286 8.286 8.110 0.176 RESID 7 (D): HA 4.599 4.599 4.564 0.035 RESID 7 (D): H 8.387 8.387 6.779 1.608 RESID 8 (L): HA 4.284 4.284 4.356 -0.072 RESID 8 (L): H 8.244 8.244 8.395 -0.151 RESID 9 (S): HA 4.291 4.291 4.745 -0.454 RESID 9 (S): H 8.252 8.252 8.118 0.134 RESID 10 (K): HA 4.218 4.218 4.855 -0.637 RESID 10 (K): H 8.093 8.093 7.712 0.381 RESID 11 (Q): HA 4.201 4.201 4.666 -0.465 RESID 11 (Q): H 8.149 8.149 7.694 0.455 RESID 12 (M): HA 4.317 4.317 4.576 -0.259 RESID 12 (M): H 8.196 8.196 8.270 -0.074 RESID 13 (E): HA 4.128 4.128 4.390 -0.262 RESID 13 (E): H 8.288 8.288 8.270 0.018 RESID 14 (E): HA 4.059 4.059 4.753 -0.694 RESID 14 (E): H 8.322 8.322 7.302 1.020 RESID 15 (E): HA 4.205 4.205 4.201 0.004 RESID 15 (E): H 8.294 8.294 8.365 -0.071 RESID 16 (A): HA 4.137 4.137 3.977 0.160 RESID 16 (A): H 8.030 8.030 8.437 -0.407 RESID 20 (Y): HA 4.108 4.108 4.407 -0.299 RESID 20 (Y): H 8.373 8.373 8.074 0.299 RESID 21 (I): HA 3.633 3.633 4.195 -0.562 RESID 21 (I): H 8.691 8.691 8.308 0.383 RESID 22 (Q): HA 3.981 3.981 4.082 -0.101 RESID 22 (Q): H 7.885 7.885 8.006 -0.121 RESID 23 (W): HA 4.188 4.188 3.910 0.278 RESID 23 (W): H 7.954 7.954 8.446 -0.492 RESID 24 (L): HA 3.329 3.329 4.049 -0.720 RESID 24 (L): H 8.488 8.488 7.631 0.857 RESID 25 (K): HA 3.955 3.955 4.004 -0.049 RESID 25 (K): H 8.387 8.387 8.760 -0.373 RESID 26 (E): HA 4.174 4.174 3.697 0.477 RESID 26 (E): H 7.618 7.618 8.070 -0.452 RESID 27 (G): H 7.525 7.525 8.265 -0.740 RESID 28 (G): H 8.225 8.225 7.490 0.735 RESID 29 (P): HA 4.561 4.561 4.116 0.445 RESID 30 (S): HA 4.442 4.442 2.289 2.153 RESID 30 (S): H 7.737 7.737 8.172 -0.435 RESID 31 (S): HA 4.213 4.213 4.607 -0.394 RESID 32 (G): H 7.927 7.927 8.239 -0.312 RESID 33 (R): HA 4.954 4.954 4.142 0.812 RESID 33 (R): H 8.070 8.070 7.778 0.292 RESID 34 (P): HA 4.748 4.748 4.139 0.609 RESID 35 (P): HA 2.664 2.664 5.188 -2.524 RESID 36 (P): HA 4.314 4.314 4.872 -0.558 RESID 37 (S): HA 4.213 4.213 2.695 1.518 N HA C CA CB H RESID 3 (T): ----- -0.245 ----- ----- ----- -0.696 RESID 4 (F): ----- 0.037 ----- ----- ----- 0.413 RESID 5 (T): ----- -0.370 ----- ----- ----- -0.075 RESID 6 (S): ----- -0.274 ----- ----- ----- 0.176 RESID 7 (D): ----- 0.035 ----- ----- ----- 1.608 RESID 8 (L): ----- -0.072 ----- ----- ----- -0.151 RESID 9 (S): ----- -0.454 ----- ----- ----- 0.134 RESID 10 (K): ----- -0.637 ----- ----- ----- 0.381 RESID 11 (Q): ----- -0.465 ----- ----- ----- 0.455 RESID 12 (M): ----- -0.259 ----- ----- ----- -0.074 RESID 13 (E): ----- -0.262 ----- ----- ----- 0.018 RESID 14 (E): ----- -0.694 ----- ----- ----- 1.020 RESID 15 (E): ----- 0.004 ----- ----- ----- -0.071 RESID 16 (A): ----- 0.160 ----- ----- ----- -0.407 RESID 20 (Y): ----- -0.299 ----- ----- ----- 0.299 RESID 21 (I): ----- -0.562 ----- ----- ----- 0.383 RESID 22 (Q): ----- -0.101 ----- ----- ----- -0.121 RESID 23 (W): ----- 0.278 ----- ----- ----- -0.492 RESID 24 (L): ----- -0.720 ----- ----- ----- 0.857 RESID 25 (K): ----- -0.049 ----- ----- ----- -0.373 RESID 26 (E): ----- 0.477 ----- ----- ----- -0.452 RESID 27 (G): ----- ----- ----- ----- ----- -0.740 RESID 28 (G): ----- ----- ----- ----- ----- 0.735 RESID 29 (P): ----- 0.445 ----- ----- ----- ----- RESID 30 (S): ----- 2.153 ----- ----- ----- -0.435 RESID 31 (S): ----- -0.394 ----- ----- ----- ----- RESID 32 (G): ----- ----- ----- ----- ----- -0.312 RESID 33 (R): ----- 0.812 ----- ----- ----- 0.292 RESID 34 (P): ----- 0.609 ----- ----- ----- ----- RESID 35 (P): ----- -2.524 ----- ----- ----- ----- RESID 36 (P): ----- -0.558 ----- ----- ----- ----- RESID 37 (S): ----- 1.518 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.862 ppm Count: 37 Average Difference: 0.153 +/- 0.860 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: 0.542 ppm Count: 27 Average Difference: -0.091 +/- 0.544 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.546 8.546 8.109 0.437 RESID 3 (T): HA 4.288 4.288 3.875 0.413 RESID 3 (T): H 7.955 7.955 8.260 -0.305 RESID 4 (F): HA 4.727 4.727 4.170 0.557 RESID 4 (F): H 8.373 8.373 8.370 0.003 RESID 5 (T): HA 4.324 4.324 4.261 0.063 RESID 5 (T): H 8.058 8.058 7.689 0.369 RESID 6 (S): HA 4.412 4.412 4.465 -0.053 RESID 6 (S): H 8.286 8.286 7.849 0.437 RESID 7 (D): HA 4.599 4.599 4.466 0.133 RESID 7 (D): H 8.387 8.387 8.604 -0.217 RESID 8 (L): HA 4.284 4.284 3.989 0.295 RESID 8 (L): H 8.244 8.244 8.399 -0.155 RESID 9 (S): HA 4.291 4.291 4.665 -0.374 RESID 9 (S): H 8.252 8.252 7.940 0.312 RESID 10 (K): HA 4.218 4.218 4.807 -0.589 RESID 10 (K): H 8.093 8.093 7.683 0.410 RESID 11 (Q): HA 4.201 4.201 4.599 -0.398 RESID 11 (Q): H 8.149 8.149 7.708 0.441 RESID 12 (M): HA 4.317 4.317 4.627 -0.310 RESID 12 (M): H 8.196 8.196 8.309 -0.113 RESID 13 (E): HA 4.128 4.128 4.389 -0.261 RESID 13 (E): H 8.288 8.288 8.112 0.176 RESID 14 (E): HA 4.059 4.059 4.870 -0.811 RESID 14 (E): H 8.322 8.322 7.399 0.923 RESID 15 (E): HA 4.205 4.205 4.212 -0.007 RESID 15 (E): H 8.294 8.294 8.335 -0.041 RESID 16 (A): HA 4.137 4.137 3.961 0.176 RESID 16 (A): H 8.030 8.030 8.490 -0.460 RESID 20 (Y): HA 4.108 4.108 4.377 -0.269 RESID 20 (Y): H 8.373 8.373 8.071 0.302 RESID 21 (I): HA 3.633 3.633 4.201 -0.568 RESID 21 (I): H 8.691 8.691 8.456 0.235 RESID 22 (Q): HA 3.981 3.981 4.090 -0.109 RESID 22 (Q): H 7.885 7.885 7.968 -0.083 RESID 23 (W): HA 4.188 4.188 3.954 0.234 RESID 23 (W): H 7.954 7.954 8.649 -0.695 RESID 24 (L): HA 3.329 3.329 4.054 -0.725 RESID 24 (L): H 8.488 8.488 7.545 0.943 RESID 25 (K): HA 3.955 3.955 4.051 -0.096 RESID 25 (K): H 8.387 8.387 8.886 -0.499 RESID 26 (E): HA 4.174 4.174 3.719 0.455 RESID 26 (E): H 7.618 7.618 8.016 -0.398 RESID 27 (G): H 7.525 7.525 8.271 -0.746 RESID 28 (G): H 8.225 8.225 7.522 0.703 RESID 29 (P): HA 4.561 4.561 4.138 0.423 RESID 30 (S): HA 4.442 4.442 2.324 2.118 RESID 30 (S): H 7.737 7.737 8.087 -0.350 RESID 31 (S): HA 4.213 4.213 4.603 -0.390 RESID 32 (G): H 7.927 7.927 8.455 -0.528 RESID 33 (R): HA 4.954 4.954 4.371 0.583 RESID 33 (R): H 8.070 8.070 7.603 0.467 RESID 34 (P): HA 4.748 4.748 4.047 0.701 RESID 35 (P): HA 2.664 2.664 4.973 -2.309 RESID 36 (P): HA 4.314 4.314 4.749 -0.435 RESID 37 (S): HA 4.213 4.213 2.508 1.705 N HA C CA CB H RESID 3 (T): ----- 0.413 ----- ----- ----- -0.305 RESID 4 (F): ----- 0.557 ----- ----- ----- 0.003 RESID 5 (T): ----- 0.063 ----- ----- ----- 0.369 RESID 6 (S): ----- -0.053 ----- ----- ----- 0.437 RESID 7 (D): ----- 0.133 ----- ----- ----- -0.217 RESID 8 (L): ----- 0.295 ----- ----- ----- -0.155 RESID 9 (S): ----- -0.374 ----- ----- ----- 0.312 RESID 10 (K): ----- -0.589 ----- ----- ----- 0.410 RESID 11 (Q): ----- -0.398 ----- ----- ----- 0.441 RESID 12 (M): ----- -0.310 ----- ----- ----- -0.113 RESID 13 (E): ----- -0.261 ----- ----- ----- 0.176 RESID 14 (E): ----- -0.811 ----- ----- ----- 0.923 RESID 15 (E): ----- -0.007 ----- ----- ----- -0.041 RESID 16 (A): ----- 0.176 ----- ----- ----- -0.460 RESID 20 (Y): ----- -0.269 ----- ----- ----- 0.302 RESID 21 (I): ----- -0.568 ----- ----- ----- 0.235 RESID 22 (Q): ----- -0.109 ----- ----- ----- -0.083 RESID 23 (W): ----- 0.234 ----- ----- ----- -0.695 RESID 24 (L): ----- -0.725 ----- ----- ----- 0.943 RESID 25 (K): ----- -0.096 ----- ----- ----- -0.499 RESID 26 (E): ----- 0.455 ----- ----- ----- -0.398 RESID 27 (G): ----- ----- ----- ----- ----- -0.746 RESID 28 (G): ----- ----- ----- ----- ----- 0.703 RESID 29 (P): ----- 0.423 ----- ----- ----- ----- RESID 30 (S): ----- 2.118 ----- ----- ----- -0.350 RESID 31 (S): ----- -0.390 ----- ----- ----- ----- RESID 32 (G): ----- ----- ----- ----- ----- -0.528 RESID 33 (R): ----- 0.583 ----- ----- ----- 0.467 RESID 34 (P): ----- 0.701 ----- ----- ----- ----- RESID 35 (P): ----- -2.309 ----- ----- ----- ----- RESID 36 (P): ----- -0.435 ----- ----- ----- ----- RESID 37 (S): ----- 1.705 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.851 ppm Count: 37 Average Difference: 0.076 +/- 0.859 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: 27 Average Difference: -0.058 +/- 0.471 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.546 8.546 8.003 0.543 RESID 3 (T): HA 4.288 4.288 4.517 -0.229 RESID 3 (T): H 7.955 7.955 8.231 -0.276 RESID 4 (F): HA 4.727 4.727 4.517 0.210 RESID 4 (F): H 8.373 8.373 8.537 -0.164 RESID 5 (T): HA 4.324 4.324 4.171 0.153 RESID 5 (T): H 8.058 8.058 7.743 0.315 RESID 6 (S): HA 4.412 4.412 4.724 -0.312 RESID 6 (S): H 8.286 8.286 7.764 0.522 RESID 7 (D): HA 4.599 4.599 4.829 -0.230 RESID 7 (D): H 8.387 8.387 6.725 1.662 RESID 8 (L): HA 4.284 4.284 4.197 0.087 RESID 8 (L): H 8.244 8.244 8.310 -0.066 RESID 9 (S): HA 4.291 4.291 4.577 -0.286 RESID 9 (S): H 8.252 8.252 8.505 -0.253 RESID 10 (K): HA 4.218 4.218 4.802 -0.584 RESID 10 (K): H 8.093 8.093 7.255 0.839 RESID 11 (Q): HA 4.201 4.201 4.717 -0.516 RESID 11 (Q): H 8.149 8.149 7.623 0.526 RESID 12 (M): HA 4.317 4.317 4.535 -0.218 RESID 12 (M): H 8.196 8.196 8.255 -0.059 RESID 13 (E): HA 4.128 4.128 4.399 -0.271 RESID 13 (E): H 8.288 8.288 8.246 0.042 RESID 14 (E): HA 4.059 4.059 4.786 -0.727 RESID 14 (E): H 8.322 8.322 7.450 0.872 RESID 15 (E): HA 4.205 4.205 4.233 -0.028 RESID 15 (E): H 8.294 8.294 8.345 -0.051 RESID 16 (A): HA 4.137 4.137 3.935 0.202 RESID 16 (A): H 8.030 8.030 8.451 -0.421 RESID 20 (Y): HA 4.108 4.108 4.368 -0.260 RESID 20 (Y): H 8.373 8.373 8.099 0.274 RESID 21 (I): HA 3.633 3.633 4.195 -0.562 RESID 21 (I): H 8.691 8.691 8.559 0.132 RESID 22 (Q): HA 3.981 3.981 4.093 -0.112 RESID 22 (Q): H 7.885 7.885 7.968 -0.083 RESID 23 (W): HA 4.188 4.188 3.949 0.239 RESID 23 (W): H 7.954 7.954 8.669 -0.715 RESID 24 (L): HA 3.329 3.329 4.055 -0.726 RESID 24 (L): H 8.488 8.488 7.548 0.940 RESID 25 (K): HA 3.955 3.955 3.999 -0.044 RESID 25 (K): H 8.387 8.387 8.797 -0.410 RESID 26 (E): HA 4.174 4.174 3.726 0.448 RESID 26 (E): H 7.618 7.618 8.058 -0.440 RESID 27 (G): H 7.525 7.525 8.276 -0.751 RESID 28 (G): H 8.225 8.225 7.530 0.695 RESID 29 (P): HA 4.561 4.561 4.128 0.433 RESID 30 (S): HA 4.442 4.442 2.384 2.058 RESID 30 (S): H 7.737 7.737 8.044 -0.307 RESID 31 (S): HA 4.213 4.213 4.603 -0.390 RESID 32 (G): H 7.927 7.927 8.072 -0.145 RESID 33 (R): HA 4.954 4.954 4.430 0.524 RESID 33 (R): H 8.070 8.070 7.646 0.424 RESID 34 (P): HA 4.748 4.748 4.078 0.670 RESID 35 (P): HA 2.664 2.664 4.973 -2.309 RESID 36 (P): HA 4.314 4.314 4.741 -0.427 RESID 37 (S): HA 4.213 4.213 2.543 1.670 N HA C CA CB H RESID 3 (T): ----- -0.229 ----- ----- ----- -0.276 RESID 4 (F): ----- 0.210 ----- ----- ----- -0.164 RESID 5 (T): ----- 0.153 ----- ----- ----- 0.315 RESID 6 (S): ----- -0.312 ----- ----- ----- 0.522 RESID 7 (D): ----- -0.230 ----- ----- ----- 1.662 RESID 8 (L): ----- 0.087 ----- ----- ----- -0.066 RESID 9 (S): ----- -0.286 ----- ----- ----- -0.253 RESID 10 (K): ----- -0.584 ----- ----- ----- 0.839 RESID 11 (Q): ----- -0.516 ----- ----- ----- 0.526 RESID 12 (M): ----- -0.218 ----- ----- ----- -0.059 RESID 13 (E): ----- -0.271 ----- ----- ----- 0.042 RESID 14 (E): ----- -0.727 ----- ----- ----- 0.872 RESID 15 (E): ----- -0.028 ----- ----- ----- -0.051 RESID 16 (A): ----- 0.202 ----- ----- ----- -0.421 RESID 20 (Y): ----- -0.260 ----- ----- ----- 0.274 RESID 21 (I): ----- -0.562 ----- ----- ----- 0.132 RESID 22 (Q): ----- -0.112 ----- ----- ----- -0.083 RESID 23 (W): ----- 0.239 ----- ----- ----- -0.715 RESID 24 (L): ----- -0.726 ----- ----- ----- 0.940 RESID 25 (K): ----- -0.044 ----- ----- ----- -0.410 RESID 26 (E): ----- 0.448 ----- ----- ----- -0.440 RESID 27 (G): ----- ----- ----- ----- ----- -0.751 RESID 28 (G): ----- ----- ----- ----- ----- 0.695 RESID 29 (P): ----- 0.433 ----- ----- ----- ----- RESID 30 (S): ----- 2.058 ----- ----- ----- -0.307 RESID 31 (S): ----- -0.390 ----- ----- ----- ----- RESID 32 (G): ----- ----- ----- ----- ----- -0.145 RESID 33 (R): ----- 0.524 ----- ----- ----- 0.424 RESID 34 (P): ----- 0.670 ----- ----- ----- ----- RESID 35 (P): ----- -2.309 ----- ----- ----- ----- RESID 36 (P): ----- -0.427 ----- ----- ----- ----- RESID 37 (S): ----- 1.670 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.833 ppm Count: 37 Average Difference: 0.119 +/- 0.836 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: 0.568 ppm Count: 27 Average Difference: -0.135 +/- 0.563 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.546 8.546 8.284 0.262 RESID 3 (T): HA 4.288 4.288 3.808 0.480 RESID 3 (T): H 7.955 7.955 8.585 -0.630 RESID 4 (F): HA 4.727 4.727 4.096 0.631 RESID 4 (F): H 8.373 8.373 8.400 -0.027 RESID 5 (T): HA 4.324 4.324 4.287 0.037 RESID 5 (T): H 8.058 8.058 7.599 0.459 RESID 6 (S): HA 4.412 4.412 4.897 -0.485 RESID 6 (S): H 8.286 8.286 7.163 1.123 RESID 7 (D): HA 4.599 4.599 4.889 -0.290 RESID 7 (D): H 8.387 8.387 8.027 0.360 RESID 8 (L): HA 4.284 4.284 4.265 0.019 RESID 8 (L): H 8.244 8.244 8.435 -0.191 RESID 9 (S): HA 4.291 4.291 4.743 -0.452 RESID 9 (S): H 8.252 8.252 8.385 -0.133 RESID 10 (K): HA 4.218 4.218 4.683 -0.465 RESID 10 (K): H 8.093 8.093 7.624 0.469 RESID 11 (Q): HA 4.201 4.201 4.714 -0.513 RESID 11 (Q): H 8.149 8.149 7.697 0.452 RESID 12 (M): HA 4.317 4.317 4.546 -0.229 RESID 12 (M): H 8.196 8.196 8.284 -0.088 RESID 13 (E): HA 4.128 4.128 4.387 -0.259 RESID 13 (E): H 8.288 8.288 8.272 0.016 RESID 14 (E): HA 4.059 4.059 4.864 -0.805 RESID 14 (E): H 8.322 8.322 7.471 0.851 RESID 15 (E): HA 4.205 4.205 4.234 -0.029 RESID 15 (E): H 8.294 8.294 8.340 -0.046 RESID 16 (A): HA 4.137 4.137 3.992 0.145 RESID 16 (A): H 8.030 8.030 8.402 -0.372 RESID 20 (Y): HA 4.108 4.108 4.416 -0.308 RESID 20 (Y): H 8.373 8.373 8.218 0.155 RESID 21 (I): HA 3.633 3.633 4.183 -0.550 RESID 21 (I): H 8.691 8.691 8.108 0.583 RESID 22 (Q): HA 3.981 3.981 4.089 -0.108 RESID 22 (Q): H 7.885 7.885 7.972 -0.087 RESID 23 (W): HA 4.188 4.188 3.892 0.296 RESID 23 (W): H 7.954 7.954 8.512 -0.558 RESID 24 (L): HA 3.329 3.329 4.056 -0.727 RESID 24 (L): H 8.488 8.488 7.620 0.868 RESID 25 (K): HA 3.955 3.955 4.023 -0.068 RESID 25 (K): H 8.387 8.387 8.835 -0.448 RESID 26 (E): HA 4.174 4.174 3.696 0.478 RESID 26 (E): H 7.618 7.618 8.105 -0.487 RESID 27 (G): H 7.525 7.525 8.246 -0.721 RESID 28 (G): H 8.225 8.225 7.509 0.716 RESID 29 (P): HA 4.561 4.561 4.135 0.426 RESID 30 (S): HA 4.442 4.442 2.299 2.143 RESID 30 (S): H 7.737 7.737 8.125 -0.388 RESID 31 (S): HA 4.213 4.213 4.651 -0.438 RESID 32 (G): H 7.927 7.927 8.243 -0.316 RESID 33 (R): HA 4.954 4.954 4.131 0.823 RESID 33 (R): H 8.070 8.070 7.929 0.141 RESID 34 (P): HA 4.748 4.748 4.192 0.556 RESID 35 (P): HA 2.664 2.664 5.193 -2.529 RESID 36 (P): HA 4.314 4.314 4.864 -0.550 RESID 37 (S): HA 4.213 4.213 2.691 1.522 N HA C CA CB H RESID 3 (T): ----- 0.480 ----- ----- ----- -0.630 RESID 4 (F): ----- 0.631 ----- ----- ----- -0.027 RESID 5 (T): ----- 0.037 ----- ----- ----- 0.459 RESID 6 (S): ----- -0.485 ----- ----- ----- 1.123 RESID 7 (D): ----- -0.290 ----- ----- ----- 0.360 RESID 8 (L): ----- 0.019 ----- ----- ----- -0.191 RESID 9 (S): ----- -0.452 ----- ----- ----- -0.133 RESID 10 (K): ----- -0.465 ----- ----- ----- 0.469 RESID 11 (Q): ----- -0.513 ----- ----- ----- 0.452 RESID 12 (M): ----- -0.229 ----- ----- ----- -0.088 RESID 13 (E): ----- -0.259 ----- ----- ----- 0.016 RESID 14 (E): ----- -0.805 ----- ----- ----- 0.851 RESID 15 (E): ----- -0.029 ----- ----- ----- -0.046 RESID 16 (A): ----- 0.145 ----- ----- ----- -0.372 RESID 20 (Y): ----- -0.308 ----- ----- ----- 0.155 RESID 21 (I): ----- -0.550 ----- ----- ----- 0.583 RESID 22 (Q): ----- -0.108 ----- ----- ----- -0.087 RESID 23 (W): ----- 0.296 ----- ----- ----- -0.558 RESID 24 (L): ----- -0.727 ----- ----- ----- 0.868 RESID 25 (K): ----- -0.068 ----- ----- ----- -0.448 RESID 26 (E): ----- 0.478 ----- ----- ----- -0.487 RESID 27 (G): ----- ----- ----- ----- ----- -0.721 RESID 28 (G): ----- ----- ----- ----- ----- 0.716 RESID 29 (P): ----- 0.426 ----- ----- ----- ----- RESID 30 (S): ----- 2.143 ----- ----- ----- -0.388 RESID 31 (S): ----- -0.438 ----- ----- ----- ----- RESID 32 (G): ----- ----- ----- ----- ----- -0.316 RESID 33 (R): ----- 0.823 ----- ----- ----- 0.141 RESID 34 (P): ----- 0.556 ----- ----- ----- ----- RESID 35 (P): ----- -2.529 ----- ----- ----- ----- RESID 36 (P): ----- -0.550 ----- ----- ----- ----- RESID 37 (S): ----- 1.522 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.872 ppm Count: 37 Average Difference: 0.114 +/- 0.876 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: 0.494 ppm Count: 27 Average Difference: -0.073 +/- 0.498 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.546 8.546 8.135 0.411 RESID 3 (T): HA 4.288 4.288 4.617 -0.329 RESID 3 (T): H 7.955 7.955 7.882 0.073 RESID 4 (F): HA 4.727 4.727 4.485 0.242 RESID 4 (F): H 8.373 8.373 8.544 -0.171 RESID 5 (T): HA 4.324 4.324 4.529 -0.205 RESID 5 (T): H 8.058 8.058 8.021 0.037 RESID 6 (S): HA 4.412 4.412 4.321 0.091 RESID 6 (S): H 8.286 8.286 8.133 0.153 RESID 7 (D): HA 4.599 4.599 4.581 0.018 RESID 7 (D): H 8.387 8.387 8.964 -0.577 RESID 8 (L): HA 4.284 4.284 4.431 -0.147 RESID 8 (L): H 8.244 8.244 7.917 0.327 RESID 9 (S): HA 4.291 4.291 4.766 -0.475 RESID 9 (S): H 8.252 8.252 8.152 0.100 RESID 10 (K): HA 4.218 4.218 4.787 -0.569 RESID 10 (K): H 8.093 8.093 7.715 0.378 RESID 11 (Q): HA 4.201 4.201 4.723 -0.522 RESID 11 (Q): H 8.149 8.149 7.894 0.255 RESID 12 (M): HA 4.317 4.317 4.552 -0.235 RESID 12 (M): H 8.196 8.196 8.316 -0.120 RESID 13 (E): HA 4.128 4.128 4.370 -0.242 RESID 13 (E): H 8.288 8.288 8.260 0.028 RESID 14 (E): HA 4.059 4.059 4.550 -0.491 RESID 14 (E): H 8.322 8.322 7.492 0.830 RESID 15 (E): HA 4.205 4.205 4.243 -0.038 RESID 15 (E): H 8.294 8.294 8.393 -0.099 RESID 16 (A): HA 4.137 4.137 3.999 0.138 RESID 16 (A): H 8.030 8.030 8.440 -0.410 RESID 20 (Y): HA 4.108 4.108 4.396 -0.288 RESID 20 (Y): H 8.373 8.373 7.879 0.494 RESID 21 (I): HA 3.633 3.633 4.205 -0.572 RESID 21 (I): H 8.691 8.691 8.277 0.414 RESID 22 (Q): HA 3.981 3.981 4.088 -0.107 RESID 22 (Q): H 7.885 7.885 7.992 -0.107 RESID 23 (W): HA 4.188 4.188 3.884 0.304 RESID 23 (W): H 7.954 7.954 8.459 -0.505 RESID 24 (L): HA 3.329 3.329 4.052 -0.723 RESID 24 (L): H 8.488 8.488 7.637 0.851 RESID 25 (K): HA 3.955 3.955 4.006 -0.051 RESID 25 (K): H 8.387 8.387 8.783 -0.396 RESID 26 (E): HA 4.174 4.174 3.730 0.444 RESID 26 (E): H 7.618 7.618 8.058 -0.440 RESID 27 (G): H 7.525 7.525 8.250 -0.725 RESID 28 (G): H 8.225 8.225 7.465 0.760 RESID 29 (P): HA 4.561 4.561 4.133 0.428 RESID 30 (S): HA 4.442 4.442 2.312 2.130 RESID 30 (S): H 7.737 7.737 8.161 -0.424 RESID 31 (S): HA 4.213 4.213 4.665 -0.452 RESID 32 (G): H 7.927 7.927 8.184 -0.257 RESID 33 (R): HA 4.954 4.954 4.159 0.795 RESID 33 (R): H 8.070 8.070 7.909 0.161 RESID 34 (P): HA 4.748 4.748 4.223 0.525 RESID 35 (P): HA 2.664 2.664 4.860 -2.196 RESID 36 (P): HA 4.314 4.314 4.719 -0.405 RESID 37 (S): HA 4.213 4.213 2.724 1.489 N HA C CA CB H RESID 3 (T): ----- -0.329 ----- ----- ----- 0.073 RESID 4 (F): ----- 0.242 ----- ----- ----- -0.171 RESID 5 (T): ----- -0.205 ----- ----- ----- 0.037 RESID 6 (S): ----- 0.091 ----- ----- ----- 0.153 RESID 7 (D): ----- 0.018 ----- ----- ----- -0.577 RESID 8 (L): ----- -0.147 ----- ----- ----- 0.327 RESID 9 (S): ----- -0.475 ----- ----- ----- 0.100 RESID 10 (K): ----- -0.569 ----- ----- ----- 0.378 RESID 11 (Q): ----- -0.522 ----- ----- ----- 0.255 RESID 12 (M): ----- -0.235 ----- ----- ----- -0.120 RESID 13 (E): ----- -0.242 ----- ----- ----- 0.028 RESID 14 (E): ----- -0.491 ----- ----- ----- 0.830 RESID 15 (E): ----- -0.038 ----- ----- ----- -0.099 RESID 16 (A): ----- 0.138 ----- ----- ----- -0.410 RESID 20 (Y): ----- -0.288 ----- ----- ----- 0.494 RESID 21 (I): ----- -0.572 ----- ----- ----- 0.414 RESID 22 (Q): ----- -0.107 ----- ----- ----- -0.107 RESID 23 (W): ----- 0.304 ----- ----- ----- -0.505 RESID 24 (L): ----- -0.723 ----- ----- ----- 0.851 RESID 25 (K): ----- -0.051 ----- ----- ----- -0.396 RESID 26 (E): ----- 0.444 ----- ----- ----- -0.440 RESID 27 (G): ----- ----- ----- ----- ----- -0.725 RESID 28 (G): ----- ----- ----- ----- ----- 0.760 RESID 29 (P): ----- 0.428 ----- ----- ----- ----- RESID 30 (S): ----- 2.130 ----- ----- ----- -0.424 RESID 31 (S): ----- -0.452 ----- ----- ----- ----- RESID 32 (G): ----- ----- ----- ----- ----- -0.257 RESID 33 (R): ----- 0.795 ----- ----- ----- 0.161 RESID 34 (P): ----- 0.525 ----- ----- ----- ----- RESID 35 (P): ----- -2.196 ----- ----- ----- ----- RESID 36 (P): ----- -0.405 ----- ----- ----- ----- RESID 37 (S): ----- 1.489 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.827 ppm Count: 37 Average Difference: 0.117 +/- 0.830 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: 0.426 ppm Count: 27 Average Difference: -0.039 +/- 0.432 ppm