For BMRB entry 18948: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.808 0.357 RESID 2 (L): H 8.884 8.884 8.258 0.626 RESID 3 (S): HA 5.059 5.059 4.848 0.211 RESID 3 (S): H 9.058 9.058 8.541 0.517 RESID 4 (Q): HA 4.803 4.803 4.675 0.128 RESID 4 (Q): H 8.669 8.669 8.505 0.164 RESID 5 (G): H 7.452 7.452 7.968 -0.516 RESID 6 (V): HA 4.286 4.286 4.214 0.072 RESID 6 (V): H 8.730 8.730 8.229 0.501 RESID 7 (E): HA 5.352 5.352 4.912 0.440 RESID 7 (E): H 9.449 9.449 8.224 1.225 RESID 8 (P): HA 3.967 3.967 4.025 -0.058 RESID 9 (D): HA 4.806 4.806 4.638 0.168 RESID 9 (D): H 8.093 8.093 8.126 -0.033 RESID 10 (I): HA 4.280 4.280 4.185 0.095 RESID 10 (I): H 7.286 7.286 7.888 -0.602 RESID 11 (G): H 8.798 8.798 7.974 0.824 RESID 12 (Q): HA 4.619 4.619 4.449 0.170 RESID 12 (Q): H 9.289 9.289 8.360 0.929 RESID 13 (T): HA 4.794 4.794 4.729 0.065 RESID 13 (T): H 8.752 8.752 7.399 1.353 RESID 14 (Y): HA 4.961 4.961 4.893 0.068 RESID 14 (Y): H 9.146 9.146 8.578 0.568 RESID 15 (F): HA 4.846 4.846 4.689 0.157 RESID 15 (F): H 8.659 8.659 8.344 0.315 RESID 16 (E): HA 4.560 4.560 4.448 0.112 RESID 16 (E): H 9.379 9.379 8.751 0.628 RESID 17 (E): HA 4.638 4.638 4.509 0.129 RESID 17 (E): H 9.307 9.307 8.502 0.805 RESID 18 (S): HA 4.659 4.659 4.487 0.172 RESID 18 (S): H 8.804 8.804 7.979 0.826 N HA C CA CB H RESID 3 (S): ----- 0.211 ----- ----- ----- 0.517 RESID 4 (Q): ----- 0.128 ----- ----- ----- 0.164 RESID 5 (G): ----- ----- ----- ----- ----- -0.516 RESID 6 (V): ----- 0.072 ----- ----- ----- 0.501 RESID 7 (E): ----- 0.440 ----- ----- ----- 1.225 RESID 8 (P): ----- -0.058 ----- ----- ----- ----- RESID 9 (D): ----- 0.168 ----- ----- ----- -0.033 RESID 10 (I): ----- 0.095 ----- ----- ----- -0.602 RESID 11 (G): ----- ----- ----- ----- ----- 0.824 RESID 12 (Q): ----- 0.170 ----- ----- ----- 0.929 RESID 13 (T): ----- 0.065 ----- ----- ----- 1.353 RESID 14 (Y): ----- 0.068 ----- ----- ----- 0.568 RESID 15 (F): ----- 0.157 ----- ----- ----- 0.315 RESID 16 (E): ----- 0.112 ----- ----- ----- 0.628 RESID 17 (E): ----- 0.129 ----- ----- ----- 0.805 RESID 18 (S): ----- 0.172 ----- ----- ----- 0.826 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 19 Average Difference: -0.123 +/- 0.141 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: 0.733 ppm Count: 16 Average Difference: -0.508 +/- 0.545 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.781 0.384 RESID 2 (L): H 8.884 8.884 8.374 0.510 RESID 3 (S): HA 5.059 5.059 4.772 0.287 RESID 3 (S): H 9.058 9.058 8.393 0.665 RESID 4 (Q): HA 4.803 4.803 4.649 0.154 RESID 4 (Q): H 8.669 8.669 8.552 0.117 RESID 5 (G): H 7.452 7.452 8.080 -0.628 RESID 6 (V): HA 4.286 4.286 4.231 0.055 RESID 6 (V): H 8.730 8.730 8.327 0.403 RESID 7 (E): HA 5.352 5.352 4.973 0.379 RESID 7 (E): H 9.449 9.449 8.218 1.231 RESID 8 (P): HA 3.967 3.967 4.042 -0.075 RESID 9 (D): HA 4.806 4.806 4.630 0.176 RESID 9 (D): H 8.093 8.093 7.973 0.120 RESID 10 (I): HA 4.280 4.280 4.181 0.099 RESID 10 (I): H 7.286 7.286 7.890 -0.604 RESID 11 (G): H 8.798 8.798 7.817 0.981 RESID 12 (Q): HA 4.619 4.619 4.513 0.106 RESID 12 (Q): H 9.289 9.289 7.957 1.332 RESID 13 (T): HA 4.794 4.794 4.731 0.063 RESID 13 (T): H 8.752 8.752 7.465 1.287 RESID 14 (Y): HA 4.961 4.961 4.813 0.148 RESID 14 (Y): H 9.146 9.146 8.667 0.479 RESID 15 (F): HA 4.846 4.846 4.666 0.180 RESID 15 (F): H 8.659 8.659 8.402 0.257 RESID 16 (E): HA 4.560 4.560 4.407 0.153 RESID 16 (E): H 9.379 9.379 8.675 0.704 RESID 17 (E): HA 4.638 4.638 4.529 0.109 RESID 17 (E): H 9.307 9.307 8.604 0.703 RESID 18 (S): HA 4.659 4.659 4.439 0.220 RESID 18 (S): H 8.804 8.804 7.823 0.981 N HA C CA CB H RESID 3 (S): ----- 0.287 ----- ----- ----- 0.665 RESID 4 (Q): ----- 0.154 ----- ----- ----- 0.117 RESID 5 (G): ----- ----- ----- ----- ----- -0.628 RESID 6 (V): ----- 0.055 ----- ----- ----- 0.403 RESID 7 (E): ----- 0.379 ----- ----- ----- 1.231 RESID 8 (P): ----- -0.075 ----- ----- ----- ----- RESID 9 (D): ----- 0.176 ----- ----- ----- 0.120 RESID 10 (I): ----- 0.099 ----- ----- ----- -0.604 RESID 11 (G): ----- ----- ----- ----- ----- 0.981 RESID 12 (Q): ----- 0.106 ----- ----- ----- 1.332 RESID 13 (T): ----- 0.063 ----- ----- ----- 1.287 RESID 14 (Y): ----- 0.148 ----- ----- ----- 0.479 RESID 15 (F): ----- 0.180 ----- ----- ----- 0.257 RESID 16 (E): ----- 0.153 ----- ----- ----- 0.704 RESID 17 (E): ----- 0.109 ----- ----- ----- 0.703 RESID 18 (S): ----- 0.220 ----- ----- ----- 0.981 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 19 Average Difference: -0.143 +/- 0.121 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: 0.783 ppm Count: 16 Average Difference: -0.534 +/- 0.592 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.786 0.379 RESID 2 (L): H 8.884 8.884 8.332 0.552 RESID 3 (S): HA 5.059 5.059 4.877 0.182 RESID 3 (S): H 9.058 9.058 8.526 0.532 RESID 4 (Q): HA 4.803 4.803 4.673 0.130 RESID 4 (Q): H 8.669 8.669 8.505 0.164 RESID 5 (G): H 7.452 7.452 7.887 -0.435 RESID 6 (V): HA 4.286 4.286 4.256 0.030 RESID 6 (V): H 8.730 8.730 8.090 0.640 RESID 7 (E): HA 5.352 5.352 5.025 0.327 RESID 7 (E): H 9.449 9.449 8.369 1.080 RESID 8 (P): HA 3.967 3.967 4.064 -0.097 RESID 9 (D): HA 4.806 4.806 4.623 0.183 RESID 9 (D): H 8.093 8.093 8.140 -0.047 RESID 10 (I): HA 4.280 4.280 4.180 0.100 RESID 10 (I): H 7.286 7.286 7.892 -0.606 RESID 11 (G): H 8.798 8.798 7.991 0.807 RESID 12 (Q): HA 4.619 4.619 4.523 0.096 RESID 12 (Q): H 9.289 9.289 8.152 1.137 RESID 13 (T): HA 4.794 4.794 4.677 0.117 RESID 13 (T): H 8.752 8.752 7.257 1.495 RESID 14 (Y): HA 4.961 4.961 4.825 0.136 RESID 14 (Y): H 9.146 9.146 8.624 0.522 RESID 15 (F): HA 4.846 4.846 4.687 0.159 RESID 15 (F): H 8.659 8.659 8.352 0.307 RESID 16 (E): HA 4.560 4.560 4.374 0.186 RESID 16 (E): H 9.379 9.379 8.757 0.622 RESID 17 (E): HA 4.638 4.638 4.470 0.168 RESID 17 (E): H 9.307 9.307 8.702 0.605 RESID 18 (S): HA 4.659 4.659 4.481 0.178 RESID 18 (S): H 8.804 8.804 7.917 0.887 N HA C CA CB H RESID 3 (S): ----- 0.182 ----- ----- ----- 0.532 RESID 4 (Q): ----- 0.130 ----- ----- ----- 0.164 RESID 5 (G): ----- ----- ----- ----- ----- -0.435 RESID 6 (V): ----- 0.030 ----- ----- ----- 0.640 RESID 7 (E): ----- 0.327 ----- ----- ----- 1.080 RESID 8 (P): ----- -0.097 ----- ----- ----- ----- RESID 9 (D): ----- 0.183 ----- ----- ----- -0.047 RESID 10 (I): ----- 0.100 ----- ----- ----- -0.606 RESID 11 (G): ----- ----- ----- ----- ----- 0.807 RESID 12 (Q): ----- 0.096 ----- ----- ----- 1.137 RESID 13 (T): ----- 0.117 ----- ----- ----- 1.495 RESID 14 (Y): ----- 0.136 ----- ----- ----- 0.522 RESID 15 (F): ----- 0.159 ----- ----- ----- 0.307 RESID 16 (E): ----- 0.186 ----- ----- ----- 0.622 RESID 17 (E): ----- 0.168 ----- ----- ----- 0.605 RESID 18 (S): ----- 0.178 ----- ----- ----- 0.887 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 19 Average Difference: -0.135 +/- 0.112 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: 0.743 ppm Count: 16 Average Difference: -0.517 +/- 0.552 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.805 0.360 RESID 2 (L): H 8.884 8.884 8.372 0.512 RESID 3 (S): HA 5.059 5.059 4.812 0.247 RESID 3 (S): H 9.058 9.058 8.459 0.599 RESID 4 (Q): HA 4.803 4.803 4.641 0.162 RESID 4 (Q): H 8.669 8.669 8.518 0.151 RESID 5 (G): H 7.452 7.452 7.968 -0.516 RESID 6 (V): HA 4.286 4.286 4.215 0.071 RESID 6 (V): H 8.730 8.730 8.261 0.469 RESID 7 (E): HA 5.352 5.352 4.915 0.437 RESID 7 (E): H 9.449 9.449 8.223 1.226 RESID 8 (P): HA 3.967 3.967 4.000 -0.033 RESID 9 (D): HA 4.806 4.806 4.645 0.161 RESID 9 (D): H 8.093 8.093 8.017 0.076 RESID 10 (I): HA 4.280 4.280 4.180 0.100 RESID 10 (I): H 7.286 7.286 7.893 -0.607 RESID 11 (G): H 8.798 8.798 7.969 0.829 RESID 12 (Q): HA 4.619 4.619 4.532 0.087 RESID 12 (Q): H 9.289 9.289 8.249 1.040 RESID 13 (T): HA 4.794 4.794 4.670 0.124 RESID 13 (T): H 8.752 8.752 7.318 1.434 RESID 14 (Y): HA 4.961 4.961 4.908 0.053 RESID 14 (Y): H 9.146 9.146 8.702 0.444 RESID 15 (F): HA 4.846 4.846 4.683 0.163 RESID 15 (F): H 8.659 8.659 8.392 0.267 RESID 16 (E): HA 4.560 4.560 4.447 0.113 RESID 16 (E): H 9.379 9.379 8.711 0.668 RESID 17 (E): HA 4.638 4.638 4.589 0.049 RESID 17 (E): H 9.307 9.307 8.453 0.854 RESID 18 (S): HA 4.659 4.659 4.563 0.096 RESID 18 (S): H 8.804 8.804 8.166 0.638 N HA C CA CB H RESID 3 (S): ----- 0.247 ----- ----- ----- 0.599 RESID 4 (Q): ----- 0.162 ----- ----- ----- 0.151 RESID 5 (G): ----- ----- ----- ----- ----- -0.516 RESID 6 (V): ----- 0.071 ----- ----- ----- 0.469 RESID 7 (E): ----- 0.437 ----- ----- ----- 1.226 RESID 8 (P): ----- -0.033 ----- ----- ----- ----- RESID 9 (D): ----- 0.161 ----- ----- ----- 0.076 RESID 10 (I): ----- 0.100 ----- ----- ----- -0.607 RESID 11 (G): ----- ----- ----- ----- ----- 0.829 RESID 12 (Q): ----- 0.087 ----- ----- ----- 1.040 RESID 13 (T): ----- 0.124 ----- ----- ----- 1.434 RESID 14 (Y): ----- 0.053 ----- ----- ----- 0.444 RESID 15 (F): ----- 0.163 ----- ----- ----- 0.267 RESID 16 (E): ----- 0.113 ----- ----- ----- 0.668 RESID 17 (E): ----- 0.049 ----- ----- ----- 0.854 RESID 18 (S): ----- 0.096 ----- ----- ----- 0.638 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 19 Average Difference: -0.129 +/- 0.122 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: 0.737 ppm Count: 16 Average Difference: -0.505 +/- 0.554 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.811 0.354 RESID 2 (L): H 8.884 8.884 8.393 0.491 RESID 3 (S): HA 5.059 5.059 4.783 0.276 RESID 3 (S): H 9.058 9.058 8.459 0.599 RESID 4 (Q): HA 4.803 4.803 4.679 0.124 RESID 4 (Q): H 8.669 8.669 8.499 0.170 RESID 5 (G): H 7.452 7.452 7.954 -0.502 RESID 6 (V): HA 4.286 4.286 4.179 0.107 RESID 6 (V): H 8.730 8.730 8.178 0.552 RESID 7 (E): HA 5.352 5.352 4.955 0.397 RESID 7 (E): H 9.449 9.449 8.285 1.164 RESID 8 (P): HA 3.967 3.967 4.057 -0.090 RESID 9 (D): HA 4.806 4.806 4.640 0.166 RESID 9 (D): H 8.093 8.093 8.096 -0.003 RESID 10 (I): HA 4.280 4.280 4.117 0.164 RESID 10 (I): H 7.286 7.286 7.831 -0.545 RESID 11 (G): H 8.798 8.798 8.008 0.790 RESID 12 (Q): HA 4.619 4.619 4.569 0.050 RESID 12 (Q): H 9.289 9.289 8.258 1.031 RESID 13 (T): HA 4.794 4.794 4.677 0.117 RESID 13 (T): H 8.752 8.752 7.225 1.527 RESID 14 (Y): HA 4.961 4.961 4.862 0.099 RESID 14 (Y): H 9.146 9.146 8.643 0.503 RESID 15 (F): HA 4.846 4.846 4.685 0.161 RESID 15 (F): H 8.659 8.659 8.498 0.161 RESID 16 (E): HA 4.560 4.560 4.408 0.152 RESID 16 (E): H 9.379 9.379 8.582 0.797 RESID 17 (E): HA 4.638 4.638 4.550 0.088 RESID 17 (E): H 9.307 9.307 8.606 0.701 RESID 18 (S): HA 4.659 4.659 4.410 0.249 RESID 18 (S): H 8.804 8.804 8.020 0.784 N HA C CA CB H RESID 3 (S): ----- 0.276 ----- ----- ----- 0.599 RESID 4 (Q): ----- 0.124 ----- ----- ----- 0.170 RESID 5 (G): ----- ----- ----- ----- ----- -0.502 RESID 6 (V): ----- 0.107 ----- ----- ----- 0.552 RESID 7 (E): ----- 0.397 ----- ----- ----- 1.164 RESID 8 (P): ----- -0.090 ----- ----- ----- ----- RESID 9 (D): ----- 0.166 ----- ----- ----- -0.003 RESID 10 (I): ----- 0.164 ----- ----- ----- -0.545 RESID 11 (G): ----- ----- ----- ----- ----- 0.790 RESID 12 (Q): ----- 0.050 ----- ----- ----- 1.031 RESID 13 (T): ----- 0.117 ----- ----- ----- 1.527 RESID 14 (Y): ----- 0.099 ----- ----- ----- 0.503 RESID 15 (F): ----- 0.161 ----- ----- ----- 0.161 RESID 16 (E): ----- 0.152 ----- ----- ----- 0.797 RESID 17 (E): ----- 0.088 ----- ----- ----- 0.701 RESID 18 (S): ----- 0.249 ----- ----- ----- 0.784 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 19 Average Difference: -0.137 +/- 0.131 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: 0.745 ppm Count: 16 Average Difference: -0.514 +/- 0.557 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.817 0.348 RESID 2 (L): H 8.884 8.884 8.280 0.604 RESID 3 (S): HA 5.059 5.059 4.859 0.200 RESID 3 (S): H 9.058 9.058 8.476 0.582 RESID 4 (Q): HA 4.803 4.803 4.679 0.124 RESID 4 (Q): H 8.669 8.669 8.501 0.168 RESID 5 (G): H 7.452 7.452 7.955 -0.502 RESID 6 (V): HA 4.286 4.286 4.189 0.097 RESID 6 (V): H 8.730 8.730 8.175 0.555 RESID 7 (E): HA 5.352 5.352 4.956 0.396 RESID 7 (E): H 9.449 9.449 8.280 1.169 RESID 8 (P): HA 3.967 3.967 3.970 -0.003 RESID 9 (D): HA 4.806 4.806 4.622 0.184 RESID 9 (D): H 8.093 8.093 8.111 -0.018 RESID 10 (I): HA 4.280 4.280 4.112 0.168 RESID 10 (I): H 7.286 7.286 7.824 -0.538 RESID 11 (G): H 8.798 8.798 8.039 0.759 RESID 12 (Q): HA 4.619 4.619 4.597 0.022 RESID 12 (Q): H 9.289 9.289 8.214 1.075 RESID 13 (T): HA 4.794 4.794 4.678 0.116 RESID 13 (T): H 8.752 8.752 7.204 1.548 RESID 14 (Y): HA 4.961 4.961 4.842 0.119 RESID 14 (Y): H 9.146 9.146 8.654 0.492 RESID 15 (F): HA 4.846 4.846 4.685 0.161 RESID 15 (F): H 8.659 8.659 8.324 0.335 RESID 16 (E): HA 4.560 4.560 4.457 0.103 RESID 16 (E): H 9.379 9.379 8.746 0.633 RESID 17 (E): HA 4.638 4.638 4.522 0.116 RESID 17 (E): H 9.307 9.307 8.595 0.712 RESID 18 (S): HA 4.659 4.659 4.490 0.169 RESID 18 (S): H 8.804 8.804 8.135 0.669 N HA C CA CB H RESID 3 (S): ----- 0.200 ----- ----- ----- 0.582 RESID 4 (Q): ----- 0.124 ----- ----- ----- 0.168 RESID 5 (G): ----- ----- ----- ----- ----- -0.502 RESID 6 (V): ----- 0.097 ----- ----- ----- 0.555 RESID 7 (E): ----- 0.396 ----- ----- ----- 1.169 RESID 8 (P): ----- -0.003 ----- ----- ----- ----- RESID 9 (D): ----- 0.184 ----- ----- ----- -0.018 RESID 10 (I): ----- 0.168 ----- ----- ----- -0.538 RESID 11 (G): ----- ----- ----- ----- ----- 0.759 RESID 12 (Q): ----- 0.022 ----- ----- ----- 1.075 RESID 13 (T): ----- 0.116 ----- ----- ----- 1.548 RESID 14 (Y): ----- 0.119 ----- ----- ----- 0.492 RESID 15 (F): ----- 0.161 ----- ----- ----- 0.335 RESID 16 (E): ----- 0.103 ----- ----- ----- 0.633 RESID 17 (E): ----- 0.116 ----- ----- ----- 0.712 RESID 18 (S): ----- 0.169 ----- ----- ----- 0.669 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 19 Average Difference: -0.132 +/- 0.118 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: 0.741 ppm Count: 16 Average Difference: -0.515 +/- 0.550 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.700 0.465 RESID 2 (L): H 8.884 8.884 8.248 0.636 RESID 3 (S): HA 5.059 5.059 4.790 0.269 RESID 3 (S): H 9.058 9.058 8.044 1.014 RESID 4 (Q): HA 4.803 4.803 4.671 0.132 RESID 4 (Q): H 8.669 8.669 8.690 -0.021 RESID 5 (G): H 7.452 7.452 7.832 -0.380 RESID 6 (V): HA 4.286 4.286 4.232 0.054 RESID 6 (V): H 8.730 8.730 8.276 0.454 RESID 7 (E): HA 5.352 5.352 4.963 0.389 RESID 7 (E): H 9.449 9.449 8.467 0.982 RESID 8 (P): HA 3.967 3.967 4.295 -0.328 RESID 9 (D): HA 4.806 4.806 4.741 0.065 RESID 9 (D): H 8.093 8.093 8.068 0.025 RESID 10 (I): HA 4.280 4.280 4.196 0.084 RESID 10 (I): H 7.286 7.286 7.969 -0.683 RESID 11 (G): H 8.798 8.798 7.767 1.031 RESID 12 (Q): HA 4.619 4.619 4.425 0.194 RESID 12 (Q): H 9.289 9.289 8.029 1.260 RESID 13 (T): HA 4.794 4.794 4.620 0.174 RESID 13 (T): H 8.752 8.752 7.386 1.366 RESID 14 (Y): HA 4.961 4.961 4.995 -0.034 RESID 14 (Y): H 9.146 9.146 8.684 0.462 RESID 15 (F): HA 4.846 4.846 4.587 0.259 RESID 15 (F): H 8.659 8.659 8.426 0.233 RESID 16 (E): HA 4.560 4.560 4.473 0.087 RESID 16 (E): H 9.379 9.379 8.567 0.812 RESID 17 (E): HA 4.638 4.638 4.489 0.149 RESID 17 (E): H 9.307 9.307 8.483 0.824 RESID 18 (S): HA 4.659 4.659 4.474 0.185 RESID 18 (S): H 8.804 8.804 7.905 0.899 N HA C CA CB H RESID 3 (S): ----- 0.269 ----- ----- ----- 1.014 RESID 4 (Q): ----- 0.132 ----- ----- ----- -0.021 RESID 5 (G): ----- ----- ----- ----- ----- -0.380 RESID 6 (V): ----- 0.054 ----- ----- ----- 0.454 RESID 7 (E): ----- 0.389 ----- ----- ----- 0.982 RESID 8 (P): ----- -0.328 ----- ----- ----- ----- RESID 9 (D): ----- 0.065 ----- ----- ----- 0.025 RESID 10 (I): ----- 0.084 ----- ----- ----- -0.683 RESID 11 (G): ----- ----- ----- ----- ----- 1.031 RESID 12 (Q): ----- 0.194 ----- ----- ----- 1.260 RESID 13 (T): ----- 0.174 ----- ----- ----- 1.366 RESID 14 (Y): ----- -0.034 ----- ----- ----- 0.462 RESID 15 (F): ----- 0.259 ----- ----- ----- 0.233 RESID 16 (E): ----- 0.087 ----- ----- ----- 0.812 RESID 17 (E): ----- 0.149 ----- ----- ----- 0.824 RESID 18 (S): ----- 0.185 ----- ----- ----- 0.899 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 19 Average Difference: -0.129 +/- 0.173 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: 0.796 ppm Count: 16 Average Difference: -0.557 +/- 0.588 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.677 0.488 RESID 2 (L): H 8.884 8.884 8.281 0.603 RESID 3 (S): HA 5.059 5.059 4.780 0.279 RESID 3 (S): H 9.058 9.058 8.047 1.011 RESID 4 (Q): HA 4.803 4.803 4.685 0.118 RESID 4 (Q): H 8.669 8.669 8.647 0.022 RESID 5 (G): H 7.452 7.452 7.870 -0.418 RESID 6 (V): HA 4.286 4.286 4.256 0.030 RESID 6 (V): H 8.730 8.730 8.442 0.288 RESID 7 (E): HA 5.352 5.352 4.924 0.428 RESID 7 (E): H 9.449 9.449 8.434 1.015 RESID 8 (P): HA 3.967 3.967 4.391 -0.424 RESID 9 (D): HA 4.806 4.806 4.748 0.058 RESID 9 (D): H 8.093 8.093 7.973 0.120 RESID 10 (I): HA 4.280 4.280 4.194 0.086 RESID 10 (I): H 7.286 7.286 7.964 -0.678 RESID 11 (G): H 8.798 8.798 7.786 1.012 RESID 12 (Q): HA 4.619 4.619 4.449 0.170 RESID 12 (Q): H 9.289 9.289 7.990 1.299 RESID 13 (T): HA 4.794 4.794 4.616 0.178 RESID 13 (T): H 8.752 8.752 7.384 1.368 RESID 14 (Y): HA 4.961 4.961 4.928 0.033 RESID 14 (Y): H 9.146 9.146 8.597 0.549 RESID 15 (F): HA 4.846 4.846 4.596 0.250 RESID 15 (F): H 8.659 8.659 8.459 0.201 RESID 16 (E): HA 4.560 4.560 4.456 0.104 RESID 16 (E): H 9.379 9.379 8.573 0.806 RESID 17 (E): HA 4.638 4.638 4.425 0.213 RESID 17 (E): H 9.307 9.307 8.558 0.749 RESID 18 (S): HA 4.659 4.659 4.458 0.201 RESID 18 (S): H 8.804 8.804 8.041 0.763 N HA C CA CB H RESID 3 (S): ----- 0.279 ----- ----- ----- 1.011 RESID 4 (Q): ----- 0.118 ----- ----- ----- 0.022 RESID 5 (G): ----- ----- ----- ----- ----- -0.418 RESID 6 (V): ----- 0.030 ----- ----- ----- 0.288 RESID 7 (E): ----- 0.428 ----- ----- ----- 1.015 RESID 8 (P): ----- -0.424 ----- ----- ----- ----- RESID 9 (D): ----- 0.058 ----- ----- ----- 0.120 RESID 10 (I): ----- 0.086 ----- ----- ----- -0.678 RESID 11 (G): ----- ----- ----- ----- ----- 1.012 RESID 12 (Q): ----- 0.170 ----- ----- ----- 1.299 RESID 13 (T): ----- 0.178 ----- ----- ----- 1.368 RESID 14 (Y): ----- 0.033 ----- ----- ----- 0.549 RESID 15 (F): ----- 0.250 ----- ----- ----- 0.201 RESID 16 (E): ----- 0.104 ----- ----- ----- 0.806 RESID 17 (E): ----- 0.213 ----- ----- ----- 0.749 RESID 18 (S): ----- 0.201 ----- ----- ----- 0.763 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 19 Average Difference: -0.132 +/- 0.191 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: 0.785 ppm Count: 16 Average Difference: -0.544 +/- 0.585 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.713 0.452 RESID 2 (L): H 8.884 8.884 8.314 0.570 RESID 3 (S): HA 5.059 5.059 4.713 0.346 RESID 3 (S): H 9.058 9.058 8.033 1.025 RESID 4 (Q): HA 4.803 4.803 4.610 0.193 RESID 4 (Q): H 8.669 8.669 8.755 -0.086 RESID 5 (G): H 7.452 7.452 7.824 -0.372 RESID 6 (V): HA 4.286 4.286 4.320 -0.034 RESID 6 (V): H 8.730 8.730 8.409 0.321 RESID 7 (E): HA 5.352 5.352 4.928 0.424 RESID 7 (E): H 9.449 9.449 8.401 1.048 RESID 8 (P): HA 3.967 3.967 4.264 -0.297 RESID 9 (D): HA 4.806 4.806 4.733 0.073 RESID 9 (D): H 8.093 8.093 7.942 0.151 RESID 10 (I): HA 4.280 4.280 4.199 0.081 RESID 10 (I): H 7.286 7.286 7.976 -0.690 RESID 11 (G): H 8.798 8.798 7.959 0.839 RESID 12 (Q): HA 4.619 4.619 4.395 0.224 RESID 12 (Q): H 9.289 9.289 8.336 0.953 RESID 13 (T): HA 4.794 4.794 4.659 0.136 RESID 13 (T): H 8.752 8.752 7.364 1.388 RESID 14 (Y): HA 4.961 4.961 5.029 -0.068 RESID 14 (Y): H 9.146 9.146 8.692 0.454 RESID 15 (F): HA 4.846 4.846 4.558 0.288 RESID 15 (F): H 8.659 8.659 8.404 0.255 RESID 16 (E): HA 4.560 4.560 4.468 0.092 RESID 16 (E): H 9.379 9.379 8.552 0.827 RESID 17 (E): HA 4.638 4.638 4.485 0.153 RESID 17 (E): H 9.307 9.307 8.475 0.832 RESID 18 (S): HA 4.659 4.659 4.465 0.194 RESID 18 (S): H 8.804 8.804 8.035 0.769 N HA C CA CB H RESID 3 (S): ----- 0.346 ----- ----- ----- 1.025 RESID 4 (Q): ----- 0.193 ----- ----- ----- -0.086 RESID 5 (G): ----- ----- ----- ----- ----- -0.372 RESID 6 (V): ----- -0.034 ----- ----- ----- 0.321 RESID 7 (E): ----- 0.424 ----- ----- ----- 1.048 RESID 8 (P): ----- -0.297 ----- ----- ----- ----- RESID 9 (D): ----- 0.073 ----- ----- ----- 0.151 RESID 10 (I): ----- 0.081 ----- ----- ----- -0.690 RESID 11 (G): ----- ----- ----- ----- ----- 0.839 RESID 12 (Q): ----- 0.224 ----- ----- ----- 0.953 RESID 13 (T): ----- 0.136 ----- ----- ----- 1.388 RESID 14 (Y): ----- -0.068 ----- ----- ----- 0.454 RESID 15 (F): ----- 0.288 ----- ----- ----- 0.255 RESID 16 (E): ----- 0.092 ----- ----- ----- 0.827 RESID 17 (E): ----- 0.153 ----- ----- ----- 0.832 RESID 18 (S): ----- 0.194 ----- ----- ----- 0.769 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 19 Average Difference: -0.120 +/- 0.196 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: 0.750 ppm Count: 16 Average Difference: -0.518 +/- 0.560 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.694 0.471 RESID 2 (L): H 8.884 8.884 8.324 0.560 RESID 3 (S): HA 5.059 5.059 4.756 0.303 RESID 3 (S): H 9.058 9.058 8.018 1.040 RESID 4 (Q): HA 4.803 4.803 4.629 0.174 RESID 4 (Q): H 8.669 8.669 8.493 0.176 RESID 5 (G): H 7.452 7.452 7.823 -0.371 RESID 6 (V): HA 4.286 4.286 4.305 -0.019 RESID 6 (V): H 8.730 8.730 8.414 0.316 RESID 7 (E): HA 5.352 5.352 4.933 0.419 RESID 7 (E): H 9.449 9.449 8.399 1.050 RESID 8 (P): HA 3.967 3.967 4.331 -0.364 RESID 9 (D): HA 4.806 4.806 4.747 0.059 RESID 9 (D): H 8.093 8.093 7.949 0.144 RESID 10 (I): HA 4.280 4.280 4.198 0.082 RESID 10 (I): H 7.286 7.286 7.983 -0.697 RESID 11 (G): H 8.798 8.798 8.028 0.770 RESID 12 (Q): HA 4.619 4.619 4.493 0.126 RESID 12 (Q): H 9.289 9.289 8.171 1.118 RESID 13 (T): HA 4.794 4.794 4.557 0.237 RESID 13 (T): H 8.752 8.752 7.268 1.484 RESID 14 (Y): HA 4.961 4.961 5.017 -0.056 RESID 14 (Y): H 9.146 9.146 8.691 0.455 RESID 15 (F): HA 4.846 4.846 4.572 0.274 RESID 15 (F): H 8.659 8.659 8.426 0.233 RESID 16 (E): HA 4.560 4.560 4.455 0.105 RESID 16 (E): H 9.379 9.379 8.723 0.656 RESID 17 (E): HA 4.638 4.638 4.470 0.168 RESID 17 (E): H 9.307 9.307 8.499 0.808 RESID 18 (S): HA 4.659 4.659 4.385 0.274 RESID 18 (S): H 8.804 8.804 7.905 0.899 N HA C CA CB H RESID 3 (S): ----- 0.303 ----- ----- ----- 1.040 RESID 4 (Q): ----- 0.174 ----- ----- ----- 0.176 RESID 5 (G): ----- ----- ----- ----- ----- -0.371 RESID 6 (V): ----- -0.019 ----- ----- ----- 0.316 RESID 7 (E): ----- 0.419 ----- ----- ----- 1.050 RESID 8 (P): ----- -0.364 ----- ----- ----- ----- RESID 9 (D): ----- 0.059 ----- ----- ----- 0.144 RESID 10 (I): ----- 0.082 ----- ----- ----- -0.697 RESID 11 (G): ----- ----- ----- ----- ----- 0.770 RESID 12 (Q): ----- 0.126 ----- ----- ----- 1.118 RESID 13 (T): ----- 0.237 ----- ----- ----- 1.484 RESID 14 (Y): ----- -0.056 ----- ----- ----- 0.455 RESID 15 (F): ----- 0.274 ----- ----- ----- 0.233 RESID 16 (E): ----- 0.105 ----- ----- ----- 0.656 RESID 17 (E): ----- 0.168 ----- ----- ----- 0.808 RESID 18 (S): ----- 0.274 ----- ----- ----- 0.899 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 19 Average Difference: -0.136 +/- 0.189 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: 0.769 ppm Count: 16 Average Difference: -0.540 +/- 0.566 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.650 0.515 RESID 2 (L): H 8.884 8.884 8.310 0.574 RESID 3 (S): HA 5.059 5.059 4.753 0.306 RESID 3 (S): H 9.058 9.058 8.069 0.989 RESID 4 (Q): HA 4.803 4.803 4.642 0.161 RESID 4 (Q): H 8.669 8.669 8.739 -0.070 RESID 5 (G): H 7.452 7.452 7.806 -0.354 RESID 6 (V): HA 4.286 4.286 4.263 0.023 RESID 6 (V): H 8.730 8.730 8.287 0.443 RESID 7 (E): HA 5.352 5.352 4.990 0.362 RESID 7 (E): H 9.449 9.449 8.438 1.011 RESID 8 (P): HA 3.967 3.967 4.341 -0.374 RESID 9 (D): HA 4.806 4.806 4.760 0.046 RESID 9 (D): H 8.093 8.093 7.955 0.138 RESID 10 (I): HA 4.280 4.280 4.200 0.080 RESID 10 (I): H 7.286 7.286 7.994 -0.708 RESID 11 (G): H 8.798 8.798 8.035 0.763 RESID 12 (Q): HA 4.619 4.619 4.547 0.072 RESID 12 (Q): H 9.289 9.289 8.163 1.126 RESID 13 (T): HA 4.794 4.794 4.548 0.246 RESID 13 (T): H 8.752 8.752 7.222 1.530 RESID 14 (Y): HA 4.961 4.961 5.022 -0.061 RESID 14 (Y): H 9.146 9.146 8.779 0.367 RESID 15 (F): HA 4.846 4.846 4.572 0.274 RESID 15 (F): H 8.659 8.659 8.154 0.505 RESID 16 (E): HA 4.560 4.560 4.317 0.243 RESID 16 (E): H 9.379 9.379 8.782 0.597 RESID 17 (E): HA 4.638 4.638 4.466 0.172 RESID 17 (E): H 9.307 9.307 8.484 0.823 RESID 18 (S): HA 4.659 4.659 4.469 0.190 RESID 18 (S): H 8.804 8.804 7.924 0.880 N HA C CA CB H RESID 3 (S): ----- 0.306 ----- ----- ----- 0.989 RESID 4 (Q): ----- 0.161 ----- ----- ----- -0.070 RESID 5 (G): ----- ----- ----- ----- ----- -0.354 RESID 6 (V): ----- 0.023 ----- ----- ----- 0.443 RESID 7 (E): ----- 0.362 ----- ----- ----- 1.011 RESID 8 (P): ----- -0.374 ----- ----- ----- ----- RESID 9 (D): ----- 0.046 ----- ----- ----- 0.138 RESID 10 (I): ----- 0.080 ----- ----- ----- -0.708 RESID 11 (G): ----- ----- ----- ----- ----- 0.763 RESID 12 (Q): ----- 0.072 ----- ----- ----- 1.126 RESID 13 (T): ----- 0.246 ----- ----- ----- 1.530 RESID 14 (Y): ----- -0.061 ----- ----- ----- 0.367 RESID 15 (F): ----- 0.274 ----- ----- ----- 0.505 RESID 16 (E): ----- 0.243 ----- ----- ----- 0.597 RESID 17 (E): ----- 0.172 ----- ----- ----- 0.823 RESID 18 (S): ----- 0.190 ----- ----- ----- 0.880 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 19 Average Difference: -0.134 +/- 0.190 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: 0.773 ppm Count: 16 Average Difference: -0.538 +/- 0.573 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.706 0.459 RESID 2 (L): H 8.884 8.884 8.241 0.643 RESID 3 (S): HA 5.059 5.059 4.789 0.270 RESID 3 (S): H 9.058 9.058 8.018 1.040 RESID 4 (Q): HA 4.803 4.803 4.644 0.159 RESID 4 (Q): H 8.669 8.669 8.672 -0.003 RESID 5 (G): H 7.452 7.452 7.883 -0.431 RESID 6 (V): HA 4.286 4.286 4.268 0.018 RESID 6 (V): H 8.730 8.730 8.451 0.279 RESID 7 (E): HA 5.352 5.352 4.911 0.441 RESID 7 (E): H 9.449 9.449 8.448 1.001 RESID 8 (P): HA 3.967 3.967 4.282 -0.315 RESID 9 (D): HA 4.806 4.806 4.758 0.048 RESID 9 (D): H 8.093 8.093 8.082 0.011 RESID 10 (I): HA 4.280 4.280 4.131 0.149 RESID 10 (I): H 7.286 7.286 7.940 -0.654 RESID 11 (G): H 8.798 8.798 7.912 0.886 RESID 12 (Q): HA 4.619 4.619 4.471 0.148 RESID 12 (Q): H 9.289 9.289 8.305 0.984 RESID 13 (T): HA 4.794 4.794 4.657 0.137 RESID 13 (T): H 8.752 8.752 7.347 1.405 RESID 14 (Y): HA 4.961 4.961 4.966 -0.005 RESID 14 (Y): H 9.146 9.146 8.716 0.430 RESID 15 (F): HA 4.846 4.846 4.629 0.217 RESID 15 (F): H 8.659 8.659 8.306 0.353 RESID 16 (E): HA 4.560 4.560 4.467 0.093 RESID 16 (E): H 9.379 9.379 8.637 0.742 RESID 17 (E): HA 4.638 4.638 4.495 0.143 RESID 17 (E): H 9.307 9.307 8.481 0.826 RESID 18 (S): HA 4.659 4.659 4.500 0.159 RESID 18 (S): H 8.804 8.804 8.045 0.759 N HA C CA CB H RESID 3 (S): ----- 0.270 ----- ----- ----- 1.040 RESID 4 (Q): ----- 0.159 ----- ----- ----- -0.003 RESID 5 (G): ----- ----- ----- ----- ----- -0.431 RESID 6 (V): ----- 0.018 ----- ----- ----- 0.279 RESID 7 (E): ----- 0.441 ----- ----- ----- 1.001 RESID 8 (P): ----- -0.315 ----- ----- ----- ----- RESID 9 (D): ----- 0.048 ----- ----- ----- 0.011 RESID 10 (I): ----- 0.149 ----- ----- ----- -0.654 RESID 11 (G): ----- ----- ----- ----- ----- 0.886 RESID 12 (Q): ----- 0.148 ----- ----- ----- 0.984 RESID 13 (T): ----- 0.137 ----- ----- ----- 1.405 RESID 14 (Y): ----- -0.005 ----- ----- ----- 0.430 RESID 15 (F): ----- 0.217 ----- ----- ----- 0.353 RESID 16 (E): ----- 0.093 ----- ----- ----- 0.742 RESID 17 (E): ----- 0.143 ----- ----- ----- 0.826 RESID 18 (S): ----- 0.159 ----- ----- ----- 0.759 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 19 Average Difference: -0.120 +/- 0.181 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: 0.751 ppm Count: 16 Average Difference: -0.517 +/- 0.563 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.718 0.447 RESID 2 (L): H 8.884 8.884 8.272 0.612 RESID 3 (S): HA 5.059 5.059 4.764 0.295 RESID 3 (S): H 9.058 9.058 8.075 0.983 RESID 4 (Q): HA 4.803 4.803 4.638 0.165 RESID 4 (Q): H 8.669 8.669 8.692 -0.023 RESID 5 (G): H 7.452 7.452 7.821 -0.369 RESID 6 (V): HA 4.286 4.286 4.239 0.047 RESID 6 (V): H 8.730 8.730 8.374 0.356 RESID 7 (E): HA 5.352 5.352 4.892 0.460 RESID 7 (E): H 9.449 9.449 8.431 1.018 RESID 8 (P): HA 3.967 3.967 4.315 -0.348 RESID 9 (D): HA 4.806 4.806 4.752 0.054 RESID 9 (D): H 8.093 8.093 7.958 0.135 RESID 10 (I): HA 4.280 4.280 4.196 0.084 RESID 10 (I): H 7.286 7.286 7.983 -0.697 RESID 11 (G): H 8.798 8.798 7.933 0.865 RESID 12 (Q): HA 4.619 4.619 4.392 0.227 RESID 12 (Q): H 9.289 9.289 8.330 0.959 RESID 13 (T): HA 4.794 4.794 4.603 0.191 RESID 13 (T): H 8.752 8.752 7.360 1.392 RESID 14 (Y): HA 4.961 4.961 5.019 -0.058 RESID 14 (Y): H 9.146 9.146 8.704 0.442 RESID 15 (F): HA 4.846 4.846 4.628 0.218 RESID 15 (F): H 8.659 8.659 8.269 0.390 RESID 16 (E): HA 4.560 4.560 4.459 0.101 RESID 16 (E): H 9.379 9.379 8.564 0.815 RESID 17 (E): HA 4.638 4.638 4.457 0.181 RESID 17 (E): H 9.307 9.307 8.542 0.765 RESID 18 (S): HA 4.659 4.659 4.443 0.216 RESID 18 (S): H 8.804 8.804 7.853 0.951 N HA C CA CB H RESID 3 (S): ----- 0.295 ----- ----- ----- 0.983 RESID 4 (Q): ----- 0.165 ----- ----- ----- -0.023 RESID 5 (G): ----- ----- ----- ----- ----- -0.369 RESID 6 (V): ----- 0.047 ----- ----- ----- 0.356 RESID 7 (E): ----- 0.460 ----- ----- ----- 1.018 RESID 8 (P): ----- -0.348 ----- ----- ----- ----- RESID 9 (D): ----- 0.054 ----- ----- ----- 0.135 RESID 10 (I): ----- 0.084 ----- ----- ----- -0.697 RESID 11 (G): ----- ----- ----- ----- ----- 0.865 RESID 12 (Q): ----- 0.227 ----- ----- ----- 0.959 RESID 13 (T): ----- 0.191 ----- ----- ----- 1.392 RESID 14 (Y): ----- -0.058 ----- ----- ----- 0.442 RESID 15 (F): ----- 0.218 ----- ----- ----- 0.390 RESID 16 (E): ----- 0.101 ----- ----- ----- 0.815 RESID 17 (E): ----- 0.181 ----- ----- ----- 0.765 RESID 18 (S): ----- 0.216 ----- ----- ----- 0.951 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 19 Average Difference: -0.136 +/- 0.185 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: 0.760 ppm Count: 16 Average Difference: -0.537 +/- 0.556 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.656 0.509 RESID 2 (L): H 8.884 8.884 8.437 0.447 RESID 3 (S): HA 5.059 5.059 4.713 0.346 RESID 3 (S): H 9.058 9.058 8.038 1.020 RESID 4 (Q): HA 4.803 4.803 4.599 0.204 RESID 4 (Q): H 8.669 8.669 8.733 -0.064 RESID 5 (G): H 7.452 7.452 7.890 -0.438 RESID 6 (V): HA 4.286 4.286 4.265 0.021 RESID 6 (V): H 8.730 8.730 8.448 0.282 RESID 7 (E): HA 5.352 5.352 4.920 0.432 RESID 7 (E): H 9.449 9.449 8.448 1.001 RESID 8 (P): HA 3.967 3.967 4.355 -0.388 RESID 9 (D): HA 4.806 4.806 4.738 0.068 RESID 9 (D): H 8.093 8.093 8.091 0.002 RESID 10 (I): HA 4.280 4.280 4.196 0.084 RESID 10 (I): H 7.286 7.286 7.958 -0.672 RESID 11 (G): H 8.798 8.798 8.030 0.768 RESID 12 (Q): HA 4.619 4.619 4.506 0.113 RESID 12 (Q): H 9.289 9.289 8.102 1.187 RESID 13 (T): HA 4.794 4.794 4.567 0.227 RESID 13 (T): H 8.752 8.752 7.232 1.520 RESID 14 (Y): HA 4.961 4.961 4.915 0.046 RESID 14 (Y): H 9.146 9.146 8.574 0.572 RESID 15 (F): HA 4.846 4.846 4.623 0.223 RESID 15 (F): H 8.659 8.659 8.444 0.215 RESID 16 (E): HA 4.560 4.560 4.445 0.115 RESID 16 (E): H 9.379 9.379 8.677 0.702 RESID 17 (E): HA 4.638 4.638 4.494 0.144 RESID 17 (E): H 9.307 9.307 8.562 0.745 RESID 18 (S): HA 4.659 4.659 4.422 0.237 RESID 18 (S): H 8.804 8.804 7.989 0.815 N HA C CA CB H RESID 3 (S): ----- 0.346 ----- ----- ----- 1.020 RESID 4 (Q): ----- 0.204 ----- ----- ----- -0.064 RESID 5 (G): ----- ----- ----- ----- ----- -0.438 RESID 6 (V): ----- 0.021 ----- ----- ----- 0.282 RESID 7 (E): ----- 0.432 ----- ----- ----- 1.001 RESID 8 (P): ----- -0.388 ----- ----- ----- ----- RESID 9 (D): ----- 0.068 ----- ----- ----- 0.002 RESID 10 (I): ----- 0.084 ----- ----- ----- -0.672 RESID 11 (G): ----- ----- ----- ----- ----- 0.768 RESID 12 (Q): ----- 0.113 ----- ----- ----- 1.187 RESID 13 (T): ----- 0.227 ----- ----- ----- 1.520 RESID 14 (Y): ----- 0.046 ----- ----- ----- 0.572 RESID 15 (F): ----- 0.223 ----- ----- ----- 0.215 RESID 16 (E): ----- 0.115 ----- ----- ----- 0.702 RESID 17 (E): ----- 0.144 ----- ----- ----- 0.745 RESID 18 (S): ----- 0.237 ----- ----- ----- 0.815 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 19 Average Difference: -0.143 +/- 0.191 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: 0.765 ppm Count: 16 Average Difference: -0.506 +/- 0.592 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.715 0.450 RESID 2 (L): H 8.884 8.884 8.381 0.503 RESID 3 (S): HA 5.059 5.059 4.711 0.348 RESID 3 (S): H 9.058 9.058 7.949 1.109 RESID 4 (Q): HA 4.803 4.803 4.618 0.185 RESID 4 (Q): H 8.669 8.669 8.738 -0.069 RESID 5 (G): H 7.452 7.452 7.759 -0.307 RESID 6 (V): HA 4.286 4.286 4.255 0.031 RESID 6 (V): H 8.730 8.730 8.401 0.329 RESID 7 (E): HA 5.352 5.352 4.894 0.458 RESID 7 (E): H 9.449 9.449 8.414 1.035 RESID 8 (P): HA 3.967 3.967 4.266 -0.299 RESID 9 (D): HA 4.806 4.806 4.739 0.067 RESID 9 (D): H 8.093 8.093 7.955 0.139 RESID 10 (I): HA 4.280 4.280 4.194 0.086 RESID 10 (I): H 7.286 7.286 7.977 -0.691 RESID 11 (G): H 8.798 8.798 7.951 0.847 RESID 12 (Q): HA 4.619 4.619 4.473 0.146 RESID 12 (Q): H 9.289 9.289 8.300 0.989 RESID 13 (T): HA 4.794 4.794 4.586 0.208 RESID 13 (T): H 8.752 8.752 7.272 1.480 RESID 14 (Y): HA 4.961 4.961 4.987 -0.026 RESID 14 (Y): H 9.146 9.146 8.714 0.432 RESID 15 (F): HA 4.846 4.846 4.592 0.254 RESID 15 (F): H 8.659 8.659 8.439 0.220 RESID 16 (E): HA 4.560 4.560 4.407 0.153 RESID 16 (E): H 9.379 9.379 8.871 0.508 RESID 17 (E): HA 4.638 4.638 4.493 0.145 RESID 17 (E): H 9.307 9.307 8.587 0.720 RESID 18 (S): HA 4.659 4.659 4.555 0.104 RESID 18 (S): H 8.804 8.804 8.143 0.661 N HA C CA CB H RESID 3 (S): ----- 0.348 ----- ----- ----- 1.109 RESID 4 (Q): ----- 0.185 ----- ----- ----- -0.069 RESID 5 (G): ----- ----- ----- ----- ----- -0.307 RESID 6 (V): ----- 0.031 ----- ----- ----- 0.329 RESID 7 (E): ----- 0.458 ----- ----- ----- 1.035 RESID 8 (P): ----- -0.299 ----- ----- ----- ----- RESID 9 (D): ----- 0.067 ----- ----- ----- 0.139 RESID 10 (I): ----- 0.086 ----- ----- ----- -0.691 RESID 11 (G): ----- ----- ----- ----- ----- 0.847 RESID 12 (Q): ----- 0.146 ----- ----- ----- 0.989 RESID 13 (T): ----- 0.208 ----- ----- ----- 1.480 RESID 14 (Y): ----- -0.026 ----- ----- ----- 0.432 RESID 15 (F): ----- 0.254 ----- ----- ----- 0.220 RESID 16 (E): ----- 0.153 ----- ----- ----- 0.508 RESID 17 (E): ----- 0.145 ----- ----- ----- 0.720 RESID 18 (S): ----- 0.104 ----- ----- ----- 0.661 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 19 Average Difference: -0.136 +/- 0.177 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: 0.733 ppm Count: 16 Average Difference: -0.494 +/- 0.559 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.714 0.451 RESID 2 (L): H 8.884 8.884 8.337 0.547 RESID 3 (S): HA 5.059 5.059 4.749 0.310 RESID 3 (S): H 9.058 9.058 8.117 0.941 RESID 4 (Q): HA 4.803 4.803 4.639 0.164 RESID 4 (Q): H 8.669 8.669 8.555 0.114 RESID 5 (G): H 7.452 7.452 7.841 -0.389 RESID 6 (V): HA 4.286 4.286 4.211 0.075 RESID 6 (V): H 8.730 8.730 8.269 0.461 RESID 7 (E): HA 5.352 5.352 4.963 0.389 RESID 7 (E): H 9.449 9.449 8.468 0.981 RESID 8 (P): HA 3.967 3.967 4.333 -0.366 RESID 9 (D): HA 4.806 4.806 4.744 0.062 RESID 9 (D): H 8.093 8.093 8.082 0.011 RESID 10 (I): HA 4.280 4.280 4.188 0.092 RESID 10 (I): H 7.286 7.286 7.978 -0.692 RESID 11 (G): H 8.798 8.798 7.988 0.810 RESID 12 (Q): HA 4.619 4.619 4.492 0.127 RESID 12 (Q): H 9.289 9.289 8.252 1.037 RESID 13 (T): HA 4.794 4.794 4.570 0.224 RESID 13 (T): H 8.752 8.752 7.276 1.476 RESID 14 (Y): HA 4.961 4.961 4.977 -0.016 RESID 14 (Y): H 9.146 9.146 8.750 0.396 RESID 15 (F): HA 4.846 4.846 4.607 0.239 RESID 15 (F): H 8.659 8.659 8.434 0.225 RESID 16 (E): HA 4.560 4.560 4.448 0.112 RESID 16 (E): H 9.379 9.379 8.725 0.654 RESID 17 (E): HA 4.638 4.638 4.498 0.140 RESID 17 (E): H 9.307 9.307 8.497 0.810 RESID 18 (S): HA 4.659 4.659 4.395 0.264 RESID 18 (S): H 8.804 8.804 7.933 0.871 N HA C CA CB H RESID 3 (S): ----- 0.310 ----- ----- ----- 0.941 RESID 4 (Q): ----- 0.164 ----- ----- ----- 0.114 RESID 5 (G): ----- ----- ----- ----- ----- -0.389 RESID 6 (V): ----- 0.075 ----- ----- ----- 0.461 RESID 7 (E): ----- 0.389 ----- ----- ----- 0.981 RESID 8 (P): ----- -0.366 ----- ----- ----- ----- RESID 9 (D): ----- 0.062 ----- ----- ----- 0.011 RESID 10 (I): ----- 0.092 ----- ----- ----- -0.692 RESID 11 (G): ----- ----- ----- ----- ----- 0.810 RESID 12 (Q): ----- 0.127 ----- ----- ----- 1.037 RESID 13 (T): ----- 0.224 ----- ----- ----- 1.476 RESID 14 (Y): ----- -0.016 ----- ----- ----- 0.396 RESID 15 (F): ----- 0.239 ----- ----- ----- 0.225 RESID 16 (E): ----- 0.112 ----- ----- ----- 0.654 RESID 17 (E): ----- 0.140 ----- ----- ----- 0.810 RESID 18 (S): ----- 0.264 ----- ----- ----- 0.871 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 19 Average Difference: -0.138 +/- 0.178 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: 0.748 ppm Count: 16 Average Difference: -0.516 +/- 0.560 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.680 0.485 RESID 2 (L): H 8.884 8.884 8.379 0.505 RESID 3 (S): HA 5.059 5.059 4.733 0.326 RESID 3 (S): H 9.058 9.058 7.963 1.095 RESID 4 (Q): HA 4.803 4.803 4.666 0.137 RESID 4 (Q): H 8.669 8.669 8.673 -0.004 RESID 5 (G): H 7.452 7.452 7.819 -0.367 RESID 6 (V): HA 4.286 4.286 4.257 0.029 RESID 6 (V): H 8.730 8.730 8.265 0.465 RESID 7 (E): HA 5.352 5.352 4.999 0.353 RESID 7 (E): H 9.449 9.449 8.438 1.011 RESID 8 (P): HA 3.967 3.967 4.371 -0.404 RESID 9 (D): HA 4.806 4.806 4.750 0.056 RESID 9 (D): H 8.093 8.093 7.962 0.131 RESID 10 (I): HA 4.280 4.280 4.200 0.080 RESID 10 (I): H 7.286 7.286 7.982 -0.696 RESID 11 (G): H 8.798 8.798 7.773 1.025 RESID 12 (Q): HA 4.619 4.619 4.445 0.174 RESID 12 (Q): H 9.289 9.289 7.992 1.297 RESID 13 (T): HA 4.794 4.794 4.625 0.169 RESID 13 (T): H 8.752 8.752 7.387 1.365 RESID 14 (Y): HA 4.961 4.961 4.946 0.015 RESID 14 (Y): H 9.146 9.146 8.652 0.494 RESID 15 (F): HA 4.846 4.846 4.551 0.295 RESID 15 (F): H 8.659 8.659 8.430 0.229 RESID 16 (E): HA 4.560 4.560 4.476 0.084 RESID 16 (E): H 9.379 9.379 8.550 0.829 RESID 17 (E): HA 4.638 4.638 4.521 0.117 RESID 17 (E): H 9.307 9.307 8.538 0.769 RESID 18 (S): HA 4.659 4.659 4.463 0.196 RESID 18 (S): H 8.804 8.804 7.883 0.921 N HA C CA CB H RESID 3 (S): ----- 0.326 ----- ----- ----- 1.095 RESID 4 (Q): ----- 0.137 ----- ----- ----- -0.004 RESID 5 (G): ----- ----- ----- ----- ----- -0.367 RESID 6 (V): ----- 0.029 ----- ----- ----- 0.465 RESID 7 (E): ----- 0.353 ----- ----- ----- 1.011 RESID 8 (P): ----- -0.404 ----- ----- ----- ----- RESID 9 (D): ----- 0.056 ----- ----- ----- 0.131 RESID 10 (I): ----- 0.080 ----- ----- ----- -0.696 RESID 11 (G): ----- ----- ----- ----- ----- 1.025 RESID 12 (Q): ----- 0.174 ----- ----- ----- 1.297 RESID 13 (T): ----- 0.169 ----- ----- ----- 1.365 RESID 14 (Y): ----- 0.015 ----- ----- ----- 0.494 RESID 15 (F): ----- 0.295 ----- ----- ----- 0.229 RESID 16 (E): ----- 0.084 ----- ----- ----- 0.829 RESID 17 (E): ----- 0.117 ----- ----- ----- 0.769 RESID 18 (S): ----- 0.196 ----- ----- ----- 0.921 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 19 Average Difference: -0.125 +/- 0.186 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: 0.804 ppm Count: 16 Average Difference: -0.567 +/- 0.589 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.685 0.480 RESID 2 (L): H 8.884 8.884 8.297 0.587 RESID 3 (S): HA 5.059 5.059 4.705 0.354 RESID 3 (S): H 9.058 9.058 8.000 1.058 RESID 4 (Q): HA 4.803 4.803 4.607 0.196 RESID 4 (Q): H 8.669 8.669 8.648 0.021 RESID 5 (G): H 7.452 7.452 7.859 -0.407 RESID 6 (V): HA 4.286 4.286 4.230 0.056 RESID 6 (V): H 8.730 8.730 8.276 0.454 RESID 7 (E): HA 5.352 5.352 4.961 0.391 RESID 7 (E): H 9.449 9.449 8.462 0.987 RESID 8 (P): HA 3.967 3.967 4.315 -0.348 RESID 9 (D): HA 4.806 4.806 4.751 0.055 RESID 9 (D): H 8.093 8.093 7.946 0.147 RESID 10 (I): HA 4.280 4.280 4.197 0.083 RESID 10 (I): H 7.286 7.286 7.982 -0.696 RESID 11 (G): H 8.798 8.798 7.769 1.029 RESID 12 (Q): HA 4.619 4.619 4.458 0.161 RESID 12 (Q): H 9.289 9.289 8.014 1.275 RESID 13 (T): HA 4.794 4.794 4.636 0.158 RESID 13 (T): H 8.752 8.752 7.397 1.355 RESID 14 (Y): HA 4.961 4.961 4.963 -0.002 RESID 14 (Y): H 9.146 9.146 8.695 0.451 RESID 15 (F): HA 4.846 4.846 4.623 0.223 RESID 15 (F): H 8.659 8.659 8.466 0.193 RESID 16 (E): HA 4.560 4.560 4.336 0.224 RESID 16 (E): H 9.379 9.379 8.832 0.547 RESID 17 (E): HA 4.638 4.638 4.473 0.165 RESID 17 (E): H 9.307 9.307 8.557 0.750 RESID 18 (S): HA 4.659 4.659 4.426 0.233 RESID 18 (S): H 8.804 8.804 7.888 0.916 N HA C CA CB H RESID 3 (S): ----- 0.354 ----- ----- ----- 1.058 RESID 4 (Q): ----- 0.196 ----- ----- ----- 0.021 RESID 5 (G): ----- ----- ----- ----- ----- -0.407 RESID 6 (V): ----- 0.056 ----- ----- ----- 0.454 RESID 7 (E): ----- 0.391 ----- ----- ----- 0.987 RESID 8 (P): ----- -0.348 ----- ----- ----- ----- RESID 9 (D): ----- 0.055 ----- ----- ----- 0.147 RESID 10 (I): ----- 0.083 ----- ----- ----- -0.696 RESID 11 (G): ----- ----- ----- ----- ----- 1.029 RESID 12 (Q): ----- 0.161 ----- ----- ----- 1.275 RESID 13 (T): ----- 0.158 ----- ----- ----- 1.355 RESID 14 (Y): ----- -0.002 ----- ----- ----- 0.451 RESID 15 (F): ----- 0.223 ----- ----- ----- 0.193 RESID 16 (E): ----- 0.224 ----- ----- ----- 0.547 RESID 17 (E): ----- 0.165 ----- ----- ----- 0.750 RESID 18 (S): ----- 0.233 ----- ----- ----- 0.916 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 19 Average Difference: -0.144 +/- 0.181 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: 0.782 ppm Count: 16 Average Difference: -0.542 +/- 0.582 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.697 0.468 RESID 2 (L): H 8.884 8.884 8.222 0.662 RESID 3 (S): HA 5.059 5.059 4.791 0.268 RESID 3 (S): H 9.058 9.058 8.048 1.010 RESID 4 (Q): HA 4.803 4.803 4.675 0.128 RESID 4 (Q): H 8.669 8.669 8.689 -0.020 RESID 5 (G): H 7.452 7.452 7.822 -0.370 RESID 6 (V): HA 4.286 4.286 4.305 -0.019 RESID 6 (V): H 8.730 8.730 8.413 0.317 RESID 7 (E): HA 5.352 5.352 4.940 0.412 RESID 7 (E): H 9.449 9.449 8.400 1.049 RESID 8 (P): HA 3.967 3.967 4.328 -0.361 RESID 9 (D): HA 4.806 4.806 4.746 0.060 RESID 9 (D): H 8.093 8.093 8.072 0.021 RESID 10 (I): HA 4.280 4.280 4.198 0.082 RESID 10 (I): H 7.286 7.286 7.983 -0.697 RESID 11 (G): H 8.798 8.798 8.022 0.776 RESID 12 (Q): HA 4.619 4.619 4.538 0.081 RESID 12 (Q): H 9.289 9.289 8.165 1.124 RESID 13 (T): HA 4.794 4.794 4.546 0.248 RESID 13 (T): H 8.752 8.752 7.247 1.505 RESID 14 (Y): HA 4.961 4.961 4.975 -0.014 RESID 14 (Y): H 9.146 9.146 8.720 0.426 RESID 15 (F): HA 4.846 4.846 4.589 0.257 RESID 15 (F): H 8.659 8.659 8.424 0.235 RESID 16 (E): HA 4.560 4.560 4.459 0.101 RESID 16 (E): H 9.379 9.379 8.567 0.812 RESID 17 (E): HA 4.638 4.638 4.457 0.181 RESID 17 (E): H 9.307 9.307 8.436 0.871 RESID 18 (S): HA 4.659 4.659 4.501 0.158 RESID 18 (S): H 8.804 8.804 8.064 0.740 N HA C CA CB H RESID 3 (S): ----- 0.268 ----- ----- ----- 1.010 RESID 4 (Q): ----- 0.128 ----- ----- ----- -0.020 RESID 5 (G): ----- ----- ----- ----- ----- -0.370 RESID 6 (V): ----- -0.019 ----- ----- ----- 0.317 RESID 7 (E): ----- 0.412 ----- ----- ----- 1.049 RESID 8 (P): ----- -0.361 ----- ----- ----- ----- RESID 9 (D): ----- 0.060 ----- ----- ----- 0.021 RESID 10 (I): ----- 0.082 ----- ----- ----- -0.697 RESID 11 (G): ----- ----- ----- ----- ----- 0.776 RESID 12 (Q): ----- 0.081 ----- ----- ----- 1.124 RESID 13 (T): ----- 0.248 ----- ----- ----- 1.505 RESID 14 (Y): ----- -0.014 ----- ----- ----- 0.426 RESID 15 (F): ----- 0.257 ----- ----- ----- 0.235 RESID 16 (E): ----- 0.101 ----- ----- ----- 0.812 RESID 17 (E): ----- 0.181 ----- ----- ----- 0.871 RESID 18 (S): ----- 0.158 ----- ----- ----- 0.740 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 19 Average Difference: -0.124 +/- 0.181 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: 0.775 ppm Count: 16 Average Difference: -0.529 +/- 0.585 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 5.165 5.165 4.689 0.476 RESID 2 (L): H 8.884 8.884 8.332 0.552 RESID 3 (S): HA 5.059 5.059 4.717 0.342 RESID 3 (S): H 9.058 9.058 7.929 1.129 RESID 4 (Q): HA 4.803 4.803 4.625 0.178 RESID 4 (Q): H 8.669 8.669 8.776 -0.107 RESID 5 (G): H 7.452 7.452 7.793 -0.341 RESID 6 (V): HA 4.286 4.286 4.260 0.026 RESID 6 (V): H 8.730 8.730 8.286 0.444 RESID 7 (E): HA 5.352 5.352 4.989 0.363 RESID 7 (E): H 9.449 9.449 8.382 1.067 RESID 8 (P): HA 3.967 3.967 4.512 -0.545 RESID 9 (D): HA 4.806 4.806 4.763 0.043 RESID 9 (D): H 8.093 8.093 8.116 -0.023 RESID 10 (I): HA 4.280 4.280 4.201 0.079 RESID 10 (I): H 7.286 7.286 8.000 -0.714 RESID 11 (G): H 8.798 8.798 7.954 0.844 RESID 12 (Q): HA 4.619 4.619 4.353 0.266 RESID 12 (Q): H 9.289 9.289 8.264 1.025 RESID 13 (T): HA 4.794 4.794 4.556 0.238 RESID 13 (T): H 8.752 8.752 7.239 1.513 RESID 14 (Y): HA 4.961 4.961 5.000 -0.039 RESID 14 (Y): H 9.146 9.146 8.851 0.295 RESID 15 (F): HA 4.846 4.846 4.630 0.216 RESID 15 (F): H 8.659 8.659 8.444 0.215 RESID 16 (E): HA 4.560 4.560 4.446 0.114 RESID 16 (E): H 9.379 9.379 8.703 0.676 RESID 17 (E): HA 4.638 4.638 4.498 0.140 RESID 17 (E): H 9.307 9.307 8.541 0.766 RESID 18 (S): HA 4.659 4.659 4.495 0.164 RESID 18 (S): H 8.804 8.804 8.097 0.707 N HA C CA CB H RESID 3 (S): ----- 0.342 ----- ----- ----- 1.129 RESID 4 (Q): ----- 0.178 ----- ----- ----- -0.107 RESID 5 (G): ----- ----- ----- ----- ----- -0.341 RESID 6 (V): ----- 0.026 ----- ----- ----- 0.444 RESID 7 (E): ----- 0.363 ----- ----- ----- 1.067 RESID 8 (P): ----- -0.545 ----- ----- ----- ----- RESID 9 (D): ----- 0.043 ----- ----- ----- -0.023 RESID 10 (I): ----- 0.079 ----- ----- ----- -0.714 RESID 11 (G): ----- ----- ----- ----- ----- 0.844 RESID 12 (Q): ----- 0.266 ----- ----- ----- 1.025 RESID 13 (T): ----- 0.238 ----- ----- ----- 1.513 RESID 14 (Y): ----- -0.039 ----- ----- ----- 0.295 RESID 15 (F): ----- 0.216 ----- ----- ----- 0.215 RESID 16 (E): ----- 0.114 ----- ----- ----- 0.676 RESID 17 (E): ----- 0.140 ----- ----- ----- 0.766 RESID 18 (S): ----- 0.164 ----- ----- ----- 0.707 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 19 Average Difference: -0.125 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 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: 0.762 ppm Count: 16 Average Difference: -0.503 +/- 0.591 ppm