For BMRB entry 25858: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.601 -0.152 RESID 2 (A): H 8.777 8.777 8.577 0.200 RESID 3 (G): H 8.640 8.640 8.267 0.373 RESID 4 (F): HA 4.047 4.047 4.207 -0.160 RESID 4 (F): H 8.309 8.309 8.027 0.282 RESID 5 (L): HA 3.912 3.912 3.710 0.202 RESID 5 (L): H 7.522 7.522 7.768 -0.246 RESID 6 (K): HA 3.960 3.960 4.080 -0.120 RESID 6 (K): H 7.552 7.552 7.244 0.308 RESID 7 (V): HA 3.447 3.447 3.858 -0.411 RESID 7 (V): H 7.549 7.549 8.298 -0.749 RESID 8 (V): HA 3.337 3.337 3.776 -0.439 RESID 8 (V): H 7.619 7.619 7.267 0.352 RESID 9 (Q): HA 3.903 3.903 4.127 -0.224 RESID 9 (Q): H 8.052 8.052 7.347 0.705 RESID 10 (L): HA 4.153 4.153 4.140 0.013 RESID 10 (L): H 7.922 7.922 7.573 0.349 RESID 11 (L): HA 4.312 4.312 4.293 0.019 RESID 11 (L): H 8.219 8.219 8.048 0.171 RESID 12 (A): HA 3.914 3.914 4.079 -0.165 RESID 12 (A): H 8.047 8.047 7.528 0.519 RESID 13 (K): HA 3.986 3.986 4.045 -0.059 RESID 13 (K): H 7.493 7.493 7.797 -0.304 RESID 14 (Y): HA 4.608 4.608 4.297 0.311 RESID 14 (Y): H 8.152 8.152 7.777 0.375 RESID 15 (G): H 8.450 8.450 7.926 0.524 RESID 16 (S): HA 4.087 4.087 4.743 -0.656 RESID 16 (S): H 8.447 8.447 8.521 -0.074 RESID 17 (K): HA 4.212 4.212 4.389 -0.177 RESID 17 (K): H 8.472 8.472 8.104 0.368 RESID 18 (A): HA 4.194 4.194 4.185 0.009 RESID 18 (A): H 7.483 7.483 8.584 -1.101 RESID 19 (V): HA 3.625 3.625 3.903 -0.278 RESID 19 (V): H 7.332 7.332 8.054 -0.722 RESID 20 (Q): HA 4.145 4.145 4.206 -0.061 RESID 20 (Q): H 8.600 8.600 7.808 0.792 RESID 21 (W): HA 4.030 4.030 4.238 -0.208 RESID 21 (W): H 8.327 8.327 7.836 0.491 RESID 22 (A): HA 3.986 3.986 3.795 0.191 RESID 22 (A): H 8.318 8.318 7.779 0.539 RESID 23 (W): HA 4.407 4.407 4.512 -0.105 RESID 23 (W): H 8.327 8.327 7.639 0.688 RESID 24 (A): HA 4.079 4.079 4.192 -0.113 RESID 24 (A): H 8.293 8.293 8.036 0.257 RESID 25 (N): HA 4.612 4.612 4.663 -0.051 RESID 25 (N): H 7.596 7.596 8.166 -0.570 RESID 26 (K): HA 4.109 4.109 4.501 -0.392 RESID 26 (K): H 7.553 7.553 7.854 -0.301 RESID 27 (G): H 7.912 7.912 7.846 0.066 RESID 28 (K): H 7.400 7.400 8.120 -0.720 RESID 29 (I): HA 3.781 3.781 3.238 0.543 RESID 29 (I): H 7.261 7.261 7.598 -0.337 RESID 30 (L): HA 4.089 4.089 4.034 0.055 RESID 30 (L): H 8.592 8.592 7.843 0.749 RESID 31 (D): HA 4.470 4.470 4.450 0.020 RESID 31 (D): H 7.846 7.846 8.101 -0.255 RESID 32 (W): HA 4.626 4.626 4.673 -0.047 RESID 32 (W): H 8.162 8.162 7.442 0.720 RESID 33 (L): HA 4.380 4.380 4.126 0.254 RESID 33 (L): H 8.709 8.709 7.552 1.157 RESID 34 (N): HA 4.605 4.605 4.747 -0.142 RESID 34 (N): H 9.055 9.055 7.983 1.072 RESID 35 (A): HA 4.408 4.408 4.607 -0.199 RESID 35 (A): H 7.859 7.859 7.582 0.277 RESID 36 (G): H 7.914 7.914 7.420 0.494 RESID 37 (Q): HA 4.154 4.154 4.091 0.063 RESID 37 (Q): H 7.806 7.806 8.104 -0.298 RESID 38 (A): HA 4.368 4.368 4.607 -0.239 RESID 38 (A): H 8.269 8.269 7.995 0.274 RESID 39 (I): HA 3.708 3.708 4.403 -0.695 RESID 39 (I): H 8.617 8.617 8.227 0.390 RESID 40 (D): HA 4.317 4.317 4.445 -0.128 RESID 40 (D): H 8.600 8.600 8.525 0.075 RESID 41 (W): HA 4.099 4.099 4.440 -0.341 RESID 41 (W): H 7.478 7.478 8.154 -0.676 RESID 42 (V): HA 3.369 3.369 3.531 -0.162 RESID 42 (V): H 8.353 8.353 7.692 0.661 RESID 43 (V): HA 3.478 3.478 3.540 -0.062 RESID 43 (V): H 8.561 8.561 8.311 0.250 RESID 44 (S): HA 3.958 3.958 4.071 -0.113 RESID 44 (S): H 7.797 7.797 7.566 0.231 RESID 45 (K): HA 3.716 3.716 4.100 -0.384 RESID 45 (K): H 8.027 8.027 7.445 0.582 RESID 46 (I): HA 3.266 3.266 3.953 -0.687 RESID 46 (I): H 8.172 8.172 7.733 0.439 RESID 47 (K): HA 3.505 3.505 3.923 -0.418 RESID 47 (K): H 8.265 8.265 7.533 0.732 RESID 48 (Q): HA 3.961 3.961 4.071 -0.110 RESID 48 (Q): H 7.551 7.551 7.828 -0.277 RESID 49 (I): HA 3.548 3.548 3.854 -0.306 RESID 49 (I): H 8.209 8.209 7.211 0.998 RESID 50 (L): HA 4.095 4.095 4.158 -0.063 RESID 50 (L): H 7.914 7.914 7.405 0.509 RESID 51 (G): H 7.738 7.738 7.557 0.181 RESID 52 (I): HA 3.942 3.942 4.026 -0.084 RESID 52 (I): H 8.177 8.177 7.805 0.372 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.373 RESID 4 (F): ----- -0.160 ----- ----- ----- 0.282 RESID 5 (L): ----- 0.202 ----- ----- ----- -0.246 RESID 6 (K): ----- -0.120 ----- ----- ----- 0.308 RESID 7 (V): ----- -0.411 ----- ----- ----- -0.749 RESID 8 (V): ----- -0.439 ----- ----- ----- 0.352 RESID 9 (Q): ----- -0.224 ----- ----- ----- 0.705 RESID 10 (L): ----- 0.013 ----- ----- ----- 0.349 RESID 11 (L): ----- 0.019 ----- ----- ----- 0.171 RESID 12 (A): ----- -0.165 ----- ----- ----- 0.519 RESID 13 (K): ----- -0.059 ----- ----- ----- -0.304 RESID 14 (Y): ----- 0.311 ----- ----- ----- 0.375 RESID 15 (G): ----- ----- ----- ----- ----- 0.524 RESID 16 (S): ----- -0.656 ----- ----- ----- -0.074 RESID 17 (K): ----- -0.177 ----- ----- ----- 0.368 RESID 18 (A): ----- 0.009 ----- ----- ----- -1.101 RESID 19 (V): ----- -0.278 ----- ----- ----- -0.722 RESID 20 (Q): ----- -0.061 ----- ----- ----- 0.792 RESID 21 (W): ----- -0.208 ----- ----- ----- 0.491 RESID 22 (A): ----- 0.191 ----- ----- ----- 0.539 RESID 23 (W): ----- -0.105 ----- ----- ----- 0.688 RESID 24 (A): ----- -0.113 ----- ----- ----- 0.257 RESID 25 (N): ----- -0.051 ----- ----- ----- -0.570 RESID 26 (K): ----- -0.392 ----- ----- ----- -0.301 RESID 27 (G): ----- ----- ----- ----- ----- 0.066 RESID 28 (K): ----- ----- ----- ----- ----- -0.720 RESID 29 (I): ----- 0.543 ----- ----- ----- -0.337 RESID 30 (L): ----- 0.055 ----- ----- ----- 0.749 RESID 31 (D): ----- 0.020 ----- ----- ----- -0.255 RESID 32 (W): ----- -0.047 ----- ----- ----- 0.720 RESID 33 (L): ----- 0.254 ----- ----- ----- 1.157 RESID 34 (N): ----- -0.142 ----- ----- ----- 1.072 RESID 35 (A): ----- -0.199 ----- ----- ----- 0.277 RESID 36 (G): ----- ----- ----- ----- ----- 0.494 RESID 37 (Q): ----- 0.063 ----- ----- ----- -0.298 RESID 38 (A): ----- -0.239 ----- ----- ----- 0.274 RESID 39 (I): ----- -0.695 ----- ----- ----- 0.390 RESID 40 (D): ----- -0.128 ----- ----- ----- 0.075 RESID 41 (W): ----- -0.341 ----- ----- ----- -0.676 RESID 42 (V): ----- -0.162 ----- ----- ----- 0.661 RESID 43 (V): ----- -0.062 ----- ----- ----- 0.250 RESID 44 (S): ----- -0.113 ----- ----- ----- 0.231 RESID 45 (K): ----- -0.384 ----- ----- ----- 0.582 RESID 46 (I): ----- -0.687 ----- ----- ----- 0.439 RESID 47 (K): ----- -0.418 ----- ----- ----- 0.732 RESID 48 (Q): ----- -0.110 ----- ----- ----- -0.277 RESID 49 (I): ----- -0.306 ----- ----- ----- 0.998 RESID 50 (L): ----- -0.063 ----- ----- ----- 0.509 RESID 51 (G): ----- ----- ----- ----- ----- 0.181 RESID 52 (I): ----- -0.084 ----- ----- ----- 0.372 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 55 Average Difference: 0.084 +/- 0.279 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: 51 Average Difference: -0.214 +/- 0.504 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.751 -0.302 RESID 2 (A): H 8.777 8.777 8.225 0.552 RESID 3 (G): H 8.640 8.640 8.903 -0.263 RESID 4 (F): HA 4.047 4.047 4.083 -0.036 RESID 4 (F): H 8.309 8.309 7.927 0.382 RESID 5 (L): HA 3.912 3.912 3.713 0.199 RESID 5 (L): H 7.522 7.522 8.212 -0.690 RESID 6 (K): HA 3.960 3.960 4.060 -0.100 RESID 6 (K): H 7.552 7.552 7.240 0.312 RESID 7 (V): HA 3.447 3.447 3.852 -0.405 RESID 7 (V): H 7.549 7.549 8.343 -0.794 RESID 8 (V): HA 3.337 3.337 3.722 -0.385 RESID 8 (V): H 7.619 7.619 8.143 -0.524 RESID 9 (Q): HA 3.903 3.903 4.155 -0.252 RESID 9 (Q): H 8.052 8.052 7.312 0.740 RESID 10 (L): HA 4.153 4.153 4.208 -0.055 RESID 10 (L): H 7.922 7.922 7.663 0.259 RESID 11 (L): HA 4.312 4.312 4.212 0.100 RESID 11 (L): H 8.219 8.219 7.474 0.745 RESID 12 (A): HA 3.914 3.914 4.137 -0.223 RESID 12 (A): H 8.047 8.047 7.504 0.543 RESID 13 (K): HA 3.986 3.986 4.102 -0.116 RESID 13 (K): H 7.493 7.493 7.824 -0.331 RESID 14 (Y): HA 4.608 4.608 4.295 0.313 RESID 14 (Y): H 8.152 8.152 7.793 0.359 RESID 15 (G): H 8.450 8.450 7.558 0.892 RESID 16 (S): HA 4.087 4.087 4.042 0.045 RESID 16 (S): H 8.447 8.447 8.335 0.112 RESID 17 (K): HA 4.212 4.212 4.329 -0.117 RESID 17 (K): H 8.472 8.472 8.249 0.223 RESID 18 (A): HA 4.194 4.194 4.232 -0.038 RESID 18 (A): H 7.483 7.483 8.430 -0.947 RESID 19 (V): HA 3.625 3.625 3.833 -0.208 RESID 19 (V): H 7.332 7.332 8.156 -0.824 RESID 20 (Q): HA 4.145 4.145 4.167 -0.022 RESID 20 (Q): H 8.600 8.600 7.704 0.896 RESID 21 (W): HA 4.030 4.030 4.295 -0.265 RESID 21 (W): H 8.327 8.327 7.753 0.574 RESID 22 (A): HA 3.986 3.986 3.774 0.212 RESID 22 (A): H 8.318 8.318 8.001 0.317 RESID 23 (W): HA 4.407 4.407 4.552 -0.145 RESID 23 (W): H 8.327 8.327 7.812 0.515 RESID 24 (A): HA 4.079 4.079 4.114 -0.035 RESID 24 (A): H 8.293 8.293 8.106 0.187 RESID 25 (N): HA 4.612 4.612 4.432 0.180 RESID 25 (N): H 7.596 7.596 7.764 -0.168 RESID 26 (K): HA 4.109 4.109 3.824 0.285 RESID 26 (K): H 7.553 7.553 7.897 -0.344 RESID 27 (G): H 7.912 7.912 7.839 0.073 RESID 28 (K): H 7.400 7.400 8.225 -0.825 RESID 29 (I): HA 3.781 3.781 2.983 0.797 RESID 29 (I): H 7.261 7.261 7.466 -0.205 RESID 30 (L): HA 4.089 4.089 4.024 0.065 RESID 30 (L): H 8.592 8.592 7.891 0.701 RESID 31 (D): HA 4.470 4.470 4.466 0.004 RESID 31 (D): H 7.846 7.846 7.362 0.484 RESID 32 (W): HA 4.626 4.626 4.476 0.150 RESID 32 (W): H 8.162 8.162 7.350 0.812 RESID 33 (L): HA 4.380 4.380 3.927 0.453 RESID 33 (L): H 8.709 8.709 7.706 1.003 RESID 34 (N): HA 4.605 4.605 4.719 -0.114 RESID 34 (N): H 9.055 9.055 7.961 1.094 RESID 35 (A): HA 4.408 4.408 4.183 0.225 RESID 35 (A): H 7.859 7.859 8.254 -0.395 RESID 36 (G): H 7.914 7.914 7.674 0.240 RESID 37 (Q): HA 4.154 4.154 3.960 0.194 RESID 37 (Q): H 7.806 7.806 7.786 0.020 RESID 38 (A): HA 4.368 4.368 4.736 -0.368 RESID 38 (A): H 8.269 8.269 7.878 0.391 RESID 39 (I): HA 3.708 3.708 3.623 0.085 RESID 39 (I): H 8.617 8.617 8.844 -0.227 RESID 40 (D): HA 4.317 4.317 4.387 -0.070 RESID 40 (D): H 8.600 8.600 8.851 -0.251 RESID 41 (W): HA 4.099 4.099 4.482 -0.383 RESID 41 (W): H 7.478 7.478 7.878 -0.400 RESID 42 (V): HA 3.369 3.369 3.773 -0.404 RESID 42 (V): H 8.353 8.353 7.718 0.635 RESID 43 (V): HA 3.478 3.478 3.671 -0.193 RESID 43 (V): H 8.561 8.561 8.344 0.217 RESID 44 (S): HA 3.958 3.958 4.106 -0.148 RESID 44 (S): H 7.797 7.797 7.579 0.218 RESID 45 (K): HA 3.716 3.716 4.076 -0.360 RESID 45 (K): H 8.027 8.027 7.052 0.975 RESID 46 (I): HA 3.266 3.266 3.959 -0.693 RESID 46 (I): H 8.172 8.172 7.649 0.523 RESID 47 (K): HA 3.505 3.505 3.959 -0.454 RESID 47 (K): H 8.265 8.265 7.770 0.495 RESID 48 (Q): HA 3.961 3.961 4.087 -0.126 RESID 48 (Q): H 7.551 7.551 8.049 -0.498 RESID 49 (I): HA 3.548 3.548 3.916 -0.368 RESID 49 (I): H 8.209 8.209 7.098 1.111 RESID 50 (L): HA 4.095 4.095 4.129 -0.034 RESID 50 (L): H 7.914 7.914 7.660 0.254 RESID 51 (G): H 7.738 7.738 7.585 0.153 RESID 52 (I): HA 3.942 3.942 4.027 -0.085 RESID 52 (I): H 8.177 8.177 8.055 0.122 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.263 RESID 4 (F): ----- -0.036 ----- ----- ----- 0.382 RESID 5 (L): ----- 0.199 ----- ----- ----- -0.690 RESID 6 (K): ----- -0.100 ----- ----- ----- 0.312 RESID 7 (V): ----- -0.405 ----- ----- ----- -0.794 RESID 8 (V): ----- -0.385 ----- ----- ----- -0.524 RESID 9 (Q): ----- -0.252 ----- ----- ----- 0.740 RESID 10 (L): ----- -0.055 ----- ----- ----- 0.259 RESID 11 (L): ----- 0.100 ----- ----- ----- 0.745 RESID 12 (A): ----- -0.223 ----- ----- ----- 0.543 RESID 13 (K): ----- -0.116 ----- ----- ----- -0.331 RESID 14 (Y): ----- 0.313 ----- ----- ----- 0.359 RESID 15 (G): ----- ----- ----- ----- ----- 0.892 RESID 16 (S): ----- 0.045 ----- ----- ----- 0.112 RESID 17 (K): ----- -0.117 ----- ----- ----- 0.223 RESID 18 (A): ----- -0.038 ----- ----- ----- -0.947 RESID 19 (V): ----- -0.208 ----- ----- ----- -0.824 RESID 20 (Q): ----- -0.022 ----- ----- ----- 0.896 RESID 21 (W): ----- -0.265 ----- ----- ----- 0.574 RESID 22 (A): ----- 0.212 ----- ----- ----- 0.317 RESID 23 (W): ----- -0.145 ----- ----- ----- 0.515 RESID 24 (A): ----- -0.035 ----- ----- ----- 0.187 RESID 25 (N): ----- 0.180 ----- ----- ----- -0.168 RESID 26 (K): ----- 0.285 ----- ----- ----- -0.344 RESID 27 (G): ----- ----- ----- ----- ----- 0.073 RESID 28 (K): ----- ----- ----- ----- ----- -0.825 RESID 29 (I): ----- 0.797 ----- ----- ----- -0.205 RESID 30 (L): ----- 0.065 ----- ----- ----- 0.701 RESID 31 (D): ----- 0.004 ----- ----- ----- 0.484 RESID 32 (W): ----- 0.150 ----- ----- ----- 0.812 RESID 33 (L): ----- 0.453 ----- ----- ----- 1.003 RESID 34 (N): ----- -0.114 ----- ----- ----- 1.094 RESID 35 (A): ----- 0.225 ----- ----- ----- -0.395 RESID 36 (G): ----- ----- ----- ----- ----- 0.240 RESID 37 (Q): ----- 0.194 ----- ----- ----- 0.020 RESID 38 (A): ----- -0.368 ----- ----- ----- 0.391 RESID 39 (I): ----- 0.085 ----- ----- ----- -0.227 RESID 40 (D): ----- -0.070 ----- ----- ----- -0.251 RESID 41 (W): ----- -0.383 ----- ----- ----- -0.400 RESID 42 (V): ----- -0.404 ----- ----- ----- 0.635 RESID 43 (V): ----- -0.193 ----- ----- ----- 0.217 RESID 44 (S): ----- -0.148 ----- ----- ----- 0.218 RESID 45 (K): ----- -0.360 ----- ----- ----- 0.975 RESID 46 (I): ----- -0.693 ----- ----- ----- 0.523 RESID 47 (K): ----- -0.454 ----- ----- ----- 0.495 RESID 48 (Q): ----- -0.126 ----- ----- ----- -0.498 RESID 49 (I): ----- -0.368 ----- ----- ----- 1.111 RESID 50 (L): ----- -0.034 ----- ----- ----- 0.254 RESID 51 (G): ----- ----- ----- ----- ----- 0.153 RESID 52 (I): ----- -0.085 ----- ----- ----- 0.122 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 55 Average Difference: 0.023 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 51 Average Difference: -0.185 +/- 0.540 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.799 -0.350 RESID 2 (A): H 8.777 8.777 8.620 0.157 RESID 3 (G): H 8.640 8.640 8.717 -0.077 RESID 4 (F): HA 4.047 4.047 4.115 -0.068 RESID 4 (F): H 8.309 8.309 7.923 0.386 RESID 5 (L): HA 3.912 3.912 3.754 0.158 RESID 5 (L): H 7.522 7.522 8.183 -0.661 RESID 6 (K): HA 3.960 3.960 4.102 -0.142 RESID 6 (K): H 7.552 7.552 7.169 0.383 RESID 7 (V): HA 3.447 3.447 3.838 -0.391 RESID 7 (V): H 7.549 7.549 8.359 -0.810 RESID 8 (V): HA 3.337 3.337 3.737 -0.400 RESID 8 (V): H 7.619 7.619 7.996 -0.377 RESID 9 (Q): HA 3.903 3.903 4.143 -0.240 RESID 9 (Q): H 8.052 8.052 7.445 0.607 RESID 10 (L): HA 4.153 4.153 4.243 -0.090 RESID 10 (L): H 7.922 7.922 7.593 0.329 RESID 11 (L): HA 4.312 4.312 4.277 0.035 RESID 11 (L): H 8.219 8.219 7.527 0.692 RESID 12 (A): HA 3.914 3.914 4.187 -0.273 RESID 12 (A): H 8.047 8.047 7.665 0.382 RESID 13 (K): HA 3.986 3.986 3.997 -0.011 RESID 13 (K): H 7.493 7.493 7.721 -0.228 RESID 14 (Y): HA 4.608 4.608 4.316 0.292 RESID 14 (Y): H 8.152 8.152 7.830 0.322 RESID 15 (G): H 8.450 8.450 7.499 0.951 RESID 16 (S): HA 4.087 4.087 4.704 -0.617 RESID 16 (S): H 8.447 8.447 8.568 -0.121 RESID 17 (K): HA 4.212 4.212 4.397 -0.185 RESID 17 (K): H 8.472 8.472 8.312 0.160 RESID 18 (A): HA 4.194 4.194 4.231 -0.037 RESID 18 (A): H 7.483 7.483 8.510 -1.027 RESID 19 (V): HA 3.625 3.625 3.938 -0.313 RESID 19 (V): H 7.332 7.332 7.880 -0.548 RESID 20 (Q): HA 4.145 4.145 4.193 -0.048 RESID 20 (Q): H 8.600 8.600 8.000 0.600 RESID 21 (W): HA 4.030 4.030 4.275 -0.245 RESID 21 (W): H 8.327 8.327 7.685 0.642 RESID 22 (A): HA 3.986 3.986 3.772 0.214 RESID 22 (A): H 8.318 8.318 7.753 0.565 RESID 23 (W): HA 4.407 4.407 4.485 -0.078 RESID 23 (W): H 8.327 8.327 7.621 0.706 RESID 24 (A): HA 4.079 4.079 4.121 -0.042 RESID 24 (A): H 8.293 8.293 8.201 0.092 RESID 25 (N): HA 4.612 4.612 4.556 0.056 RESID 25 (N): H 7.596 7.596 7.777 -0.181 RESID 26 (K): HA 4.109 4.109 4.337 -0.228 RESID 26 (K): H 7.553 7.553 7.706 -0.153 RESID 27 (G): H 7.912 7.912 7.868 0.044 RESID 28 (K): H 7.400 7.400 7.544 -0.144 RESID 29 (I): HA 3.781 3.781 3.328 0.453 RESID 29 (I): H 7.261 7.261 7.483 -0.222 RESID 30 (L): HA 4.089 4.089 3.978 0.111 RESID 30 (L): H 8.592 8.592 7.890 0.702 RESID 31 (D): HA 4.470 4.470 4.447 0.023 RESID 31 (D): H 7.846 7.846 7.303 0.543 RESID 32 (W): HA 4.626 4.626 4.536 0.090 RESID 32 (W): H 8.162 8.162 7.312 0.850 RESID 33 (L): HA 4.380 4.380 3.893 0.487 RESID 33 (L): H 8.709 8.709 7.761 0.949 RESID 34 (N): HA 4.605 4.605 4.672 -0.067 RESID 34 (N): H 9.055 9.055 7.851 1.204 RESID 35 (A): HA 4.408 4.408 4.612 -0.204 RESID 35 (A): H 7.859 7.859 7.761 0.098 RESID 36 (G): H 7.914 7.914 7.556 0.358 RESID 37 (Q): HA 4.154 4.154 3.887 0.267 RESID 37 (Q): H 7.806 7.806 8.132 -0.326 RESID 38 (A): HA 4.368 4.368 4.739 -0.371 RESID 38 (A): H 8.269 8.269 7.897 0.372 RESID 39 (I): HA 3.708 3.708 3.770 -0.062 RESID 39 (I): H 8.617 8.617 8.823 -0.206 RESID 40 (D): HA 4.317 4.317 4.435 -0.118 RESID 40 (D): H 8.600 8.600 8.624 -0.024 RESID 41 (W): HA 4.099 4.099 4.418 -0.319 RESID 41 (W): H 7.478 7.478 8.062 -0.584 RESID 42 (V): HA 3.369 3.369 3.835 -0.466 RESID 42 (V): H 8.353 8.353 7.757 0.596 RESID 43 (V): HA 3.478 3.478 3.743 -0.265 RESID 43 (V): H 8.561 8.561 8.361 0.200 RESID 44 (S): HA 3.958 3.958 4.108 -0.150 RESID 44 (S): H 7.797 7.797 7.599 0.198 RESID 45 (K): HA 3.716 3.716 4.045 -0.329 RESID 45 (K): H 8.027 8.027 7.141 0.886 RESID 46 (I): HA 3.266 3.266 4.003 -0.737 RESID 46 (I): H 8.172 8.172 7.432 0.740 RESID 47 (K): HA 3.505 3.505 4.164 -0.659 RESID 47 (K): H 8.265 8.265 7.881 0.384 RESID 48 (Q): HA 3.961 3.961 4.137 -0.176 RESID 48 (Q): H 7.551 7.551 8.019 -0.468 RESID 49 (I): HA 3.548 3.548 3.884 -0.336 RESID 49 (I): H 8.209 8.209 7.188 1.021 RESID 50 (L): HA 4.095 4.095 4.039 0.056 RESID 50 (L): H 7.914 7.914 7.433 0.481 RESID 51 (G): H 7.738 7.738 7.545 0.193 RESID 52 (I): HA 3.942 3.942 4.099 -0.157 RESID 52 (I): H 8.177 8.177 7.636 0.541 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.077 RESID 4 (F): ----- -0.068 ----- ----- ----- 0.386 RESID 5 (L): ----- 0.158 ----- ----- ----- -0.661 RESID 6 (K): ----- -0.142 ----- ----- ----- 0.383 RESID 7 (V): ----- -0.391 ----- ----- ----- -0.810 RESID 8 (V): ----- -0.400 ----- ----- ----- -0.377 RESID 9 (Q): ----- -0.240 ----- ----- ----- 0.607 RESID 10 (L): ----- -0.090 ----- ----- ----- 0.329 RESID 11 (L): ----- 0.035 ----- ----- ----- 0.692 RESID 12 (A): ----- -0.273 ----- ----- ----- 0.382 RESID 13 (K): ----- -0.011 ----- ----- ----- -0.228 RESID 14 (Y): ----- 0.292 ----- ----- ----- 0.322 RESID 15 (G): ----- ----- ----- ----- ----- 0.951 RESID 16 (S): ----- -0.617 ----- ----- ----- -0.121 RESID 17 (K): ----- -0.185 ----- ----- ----- 0.160 RESID 18 (A): ----- -0.037 ----- ----- ----- -1.027 RESID 19 (V): ----- -0.313 ----- ----- ----- -0.548 RESID 20 (Q): ----- -0.048 ----- ----- ----- 0.600 RESID 21 (W): ----- -0.245 ----- ----- ----- 0.642 RESID 22 (A): ----- 0.214 ----- ----- ----- 0.565 RESID 23 (W): ----- -0.078 ----- ----- ----- 0.706 RESID 24 (A): ----- -0.042 ----- ----- ----- 0.092 RESID 25 (N): ----- 0.056 ----- ----- ----- -0.181 RESID 26 (K): ----- -0.228 ----- ----- ----- -0.153 RESID 27 (G): ----- ----- ----- ----- ----- 0.044 RESID 28 (K): ----- ----- ----- ----- ----- -0.144 RESID 29 (I): ----- 0.453 ----- ----- ----- -0.222 RESID 30 (L): ----- 0.111 ----- ----- ----- 0.702 RESID 31 (D): ----- 0.023 ----- ----- ----- 0.543 RESID 32 (W): ----- 0.090 ----- ----- ----- 0.850 RESID 33 (L): ----- 0.487 ----- ----- ----- 0.949 RESID 34 (N): ----- -0.067 ----- ----- ----- 1.204 RESID 35 (A): ----- -0.204 ----- ----- ----- 0.098 RESID 36 (G): ----- ----- ----- ----- ----- 0.358 RESID 37 (Q): ----- 0.267 ----- ----- ----- -0.326 RESID 38 (A): ----- -0.371 ----- ----- ----- 0.372 RESID 39 (I): ----- -0.062 ----- ----- ----- -0.206 RESID 40 (D): ----- -0.118 ----- ----- ----- -0.024 RESID 41 (W): ----- -0.319 ----- ----- ----- -0.584 RESID 42 (V): ----- -0.466 ----- ----- ----- 0.596 RESID 43 (V): ----- -0.265 ----- ----- ----- 0.200 RESID 44 (S): ----- -0.150 ----- ----- ----- 0.198 RESID 45 (K): ----- -0.329 ----- ----- ----- 0.886 RESID 46 (I): ----- -0.737 ----- ----- ----- 0.740 RESID 47 (K): ----- -0.659 ----- ----- ----- 0.384 RESID 48 (Q): ----- -0.176 ----- ----- ----- -0.468 RESID 49 (I): ----- -0.336 ----- ----- ----- 1.021 RESID 50 (L): ----- 0.056 ----- ----- ----- 0.481 RESID 51 (G): ----- ----- ----- ----- ----- 0.193 RESID 52 (I): ----- -0.157 ----- ----- ----- 0.541 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 55 Average Difference: 0.066 +/- 0.304 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: 0.546 ppm Count: 51 Average Difference: -0.219 +/- 0.505 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.796 -0.347 RESID 2 (A): H 8.777 8.777 8.621 0.156 RESID 3 (G): H 8.640 8.640 8.771 -0.131 RESID 4 (F): HA 4.047 4.047 4.160 -0.113 RESID 4 (F): H 8.309 8.309 8.027 0.282 RESID 5 (L): HA 3.912 3.912 4.064 -0.152 RESID 5 (L): H 7.522 7.522 8.512 -0.990 RESID 6 (K): HA 3.960 3.960 4.123 -0.163 RESID 6 (K): H 7.552 7.552 7.694 -0.142 RESID 7 (V): HA 3.447 3.447 3.850 -0.403 RESID 7 (V): H 7.549 7.549 8.383 -0.834 RESID 8 (V): HA 3.337 3.337 3.788 -0.451 RESID 8 (V): H 7.619 7.619 7.856 -0.237 RESID 9 (Q): HA 3.903 3.903 4.142 -0.239 RESID 9 (Q): H 8.052 8.052 7.591 0.461 RESID 10 (L): HA 4.153 4.153 4.231 -0.078 RESID 10 (L): H 7.922 7.922 7.585 0.337 RESID 11 (L): HA 4.312 4.312 4.283 0.029 RESID 11 (L): H 8.219 8.219 7.526 0.693 RESID 12 (A): HA 3.914 3.914 4.048 -0.134 RESID 12 (A): H 8.047 8.047 7.670 0.377 RESID 13 (K): HA 3.986 3.986 4.033 -0.047 RESID 13 (K): H 7.493 7.493 7.762 -0.269 RESID 14 (Y): HA 4.608 4.608 4.282 0.326 RESID 14 (Y): H 8.152 8.152 7.709 0.443 RESID 15 (G): H 8.450 8.450 8.064 0.386 RESID 16 (S): HA 4.087 4.087 4.702 -0.615 RESID 16 (S): H 8.447 8.447 8.759 -0.312 RESID 17 (K): HA 4.212 4.212 4.200 0.012 RESID 17 (K): H 8.472 8.472 8.493 -0.021 RESID 18 (A): HA 4.194 4.194 4.238 -0.044 RESID 18 (A): H 7.483 7.483 7.977 -0.494 RESID 19 (V): HA 3.625 3.625 3.797 -0.172 RESID 19 (V): H 7.332 7.332 8.050 -0.718 RESID 20 (Q): HA 4.145 4.145 4.221 -0.076 RESID 20 (Q): H 8.600 8.600 7.829 0.772 RESID 21 (W): HA 4.030 4.030 4.285 -0.255 RESID 21 (W): H 8.327 8.327 8.388 -0.061 RESID 22 (A): HA 3.986 3.986 3.768 0.218 RESID 22 (A): H 8.318 8.318 7.747 0.571 RESID 23 (W): HA 4.407 4.407 4.615 -0.208 RESID 23 (W): H 8.327 8.327 7.611 0.716 RESID 24 (A): HA 4.079 4.079 4.280 -0.201 RESID 24 (A): H 8.293 8.293 7.642 0.651 RESID 25 (N): HA 4.612 4.612 4.672 -0.060 RESID 25 (N): H 7.596 7.596 8.056 -0.460 RESID 26 (K): HA 4.109 4.109 4.508 -0.399 RESID 26 (K): H 7.553 7.553 8.268 -0.715 RESID 27 (G): H 7.912 7.912 8.653 -0.741 RESID 28 (K): H 7.400 7.400 7.881 -0.481 RESID 29 (I): HA 3.781 3.781 3.275 0.506 RESID 29 (I): H 7.261 7.261 7.623 -0.362 RESID 30 (L): HA 4.089 4.089 4.052 0.037 RESID 30 (L): H 8.592 8.592 7.978 0.614 RESID 31 (D): HA 4.470 4.470 4.466 0.004 RESID 31 (D): H 7.846 7.846 8.072 -0.226 RESID 32 (W): HA 4.626 4.626 4.574 0.052 RESID 32 (W): H 8.162 8.162 7.322 0.840 RESID 33 (L): HA 4.380 4.380 4.082 0.298 RESID 33 (L): H 8.709 8.709 7.629 1.080 RESID 34 (N): HA 4.605 4.605 4.539 0.066 RESID 34 (N): H 9.055 9.055 7.707 1.348 RESID 35 (A): HA 4.408 4.408 4.226 0.182 RESID 35 (A): H 7.859 7.859 7.754 0.105 RESID 36 (G): H 7.914 7.914 7.722 0.192 RESID 37 (Q): HA 4.154 4.154 4.233 -0.079 RESID 37 (Q): H 7.806 7.806 8.621 -0.815 RESID 38 (A): HA 4.368 4.368 4.727 -0.359 RESID 38 (A): H 8.269 8.269 8.245 0.024 RESID 39 (I): HA 3.708 3.708 3.730 -0.022 RESID 39 (I): H 8.617 8.617 8.775 -0.158 RESID 40 (D): HA 4.317 4.317 4.391 -0.074 RESID 40 (D): H 8.600 8.600 8.601 -0.001 RESID 41 (W): HA 4.099 4.099 4.490 -0.391 RESID 41 (W): H 7.478 7.478 7.804 -0.326 RESID 42 (V): HA 3.369 3.369 3.566 -0.197 RESID 42 (V): H 8.353 8.353 7.729 0.624 RESID 43 (V): HA 3.478 3.478 3.646 -0.168 RESID 43 (V): H 8.561 8.561 8.741 -0.180 RESID 44 (S): HA 3.958 3.958 4.001 -0.043 RESID 44 (S): H 7.797 7.797 7.427 0.370 RESID 45 (K): HA 3.716 3.716 3.985 -0.269 RESID 45 (K): H 8.027 8.027 7.389 0.638 RESID 46 (I): HA 3.266 3.266 3.899 -0.633 RESID 46 (I): H 8.172 8.172 7.734 0.438 RESID 47 (K): HA 3.505 3.505 3.821 -0.316 RESID 47 (K): H 8.265 8.265 7.511 0.754 RESID 48 (Q): HA 3.961 3.961 4.115 -0.154 RESID 48 (Q): H 7.551 7.551 8.065 -0.514 RESID 49 (I): HA 3.548 3.548 3.844 -0.296 RESID 49 (I): H 8.209 8.209 7.057 1.152 RESID 50 (L): HA 4.095 4.095 4.138 -0.043 RESID 50 (L): H 7.914 7.914 7.496 0.418 RESID 51 (G): H 7.738 7.738 7.756 -0.018 RESID 52 (I): HA 3.942 3.942 4.026 -0.084 RESID 52 (I): H 8.177 8.177 7.854 0.323 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.131 RESID 4 (F): ----- -0.113 ----- ----- ----- 0.282 RESID 5 (L): ----- -0.152 ----- ----- ----- -0.990 RESID 6 (K): ----- -0.163 ----- ----- ----- -0.142 RESID 7 (V): ----- -0.403 ----- ----- ----- -0.834 RESID 8 (V): ----- -0.451 ----- ----- ----- -0.237 RESID 9 (Q): ----- -0.239 ----- ----- ----- 0.461 RESID 10 (L): ----- -0.078 ----- ----- ----- 0.337 RESID 11 (L): ----- 0.029 ----- ----- ----- 0.693 RESID 12 (A): ----- -0.134 ----- ----- ----- 0.377 RESID 13 (K): ----- -0.047 ----- ----- ----- -0.269 RESID 14 (Y): ----- 0.326 ----- ----- ----- 0.443 RESID 15 (G): ----- ----- ----- ----- ----- 0.386 RESID 16 (S): ----- -0.615 ----- ----- ----- -0.312 RESID 17 (K): ----- 0.012 ----- ----- ----- -0.021 RESID 18 (A): ----- -0.044 ----- ----- ----- -0.494 RESID 19 (V): ----- -0.172 ----- ----- ----- -0.718 RESID 20 (Q): ----- -0.076 ----- ----- ----- 0.772 RESID 21 (W): ----- -0.255 ----- ----- ----- -0.061 RESID 22 (A): ----- 0.218 ----- ----- ----- 0.571 RESID 23 (W): ----- -0.208 ----- ----- ----- 0.716 RESID 24 (A): ----- -0.201 ----- ----- ----- 0.651 RESID 25 (N): ----- -0.060 ----- ----- ----- -0.460 RESID 26 (K): ----- -0.399 ----- ----- ----- -0.715 RESID 27 (G): ----- ----- ----- ----- ----- -0.741 RESID 28 (K): ----- ----- ----- ----- ----- -0.481 RESID 29 (I): ----- 0.506 ----- ----- ----- -0.362 RESID 30 (L): ----- 0.037 ----- ----- ----- 0.614 RESID 31 (D): ----- 0.004 ----- ----- ----- -0.226 RESID 32 (W): ----- 0.052 ----- ----- ----- 0.840 RESID 33 (L): ----- 0.298 ----- ----- ----- 1.080 RESID 34 (N): ----- 0.066 ----- ----- ----- 1.348 RESID 35 (A): ----- 0.182 ----- ----- ----- 0.105 RESID 36 (G): ----- ----- ----- ----- ----- 0.192 RESID 37 (Q): ----- -0.079 ----- ----- ----- -0.815 RESID 38 (A): ----- -0.359 ----- ----- ----- 0.024 RESID 39 (I): ----- -0.022 ----- ----- ----- -0.158 RESID 40 (D): ----- -0.074 ----- ----- ----- -0.001 RESID 41 (W): ----- -0.391 ----- ----- ----- -0.326 RESID 42 (V): ----- -0.197 ----- ----- ----- 0.624 RESID 43 (V): ----- -0.168 ----- ----- ----- -0.180 RESID 44 (S): ----- -0.043 ----- ----- ----- 0.370 RESID 45 (K): ----- -0.269 ----- ----- ----- 0.638 RESID 46 (I): ----- -0.633 ----- ----- ----- 0.438 RESID 47 (K): ----- -0.316 ----- ----- ----- 0.754 RESID 48 (Q): ----- -0.154 ----- ----- ----- -0.514 RESID 49 (I): ----- -0.296 ----- ----- ----- 1.152 RESID 50 (L): ----- -0.043 ----- ----- ----- 0.418 RESID 51 (G): ----- ----- ----- ----- ----- -0.018 RESID 52 (I): ----- -0.084 ----- ----- ----- 0.323 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 55 Average Difference: 0.089 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 51 Average Difference: -0.109 +/- 0.558 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.563 -0.114 RESID 2 (A): H 8.777 8.777 8.580 0.197 RESID 3 (G): H 8.640 8.640 8.308 0.332 RESID 4 (F): HA 4.047 4.047 4.087 -0.040 RESID 4 (F): H 8.309 8.309 8.066 0.243 RESID 5 (L): HA 3.912 3.912 3.854 0.058 RESID 5 (L): H 7.522 7.522 8.353 -0.831 RESID 6 (K): HA 3.960 3.960 4.341 -0.381 RESID 6 (K): H 7.552 7.552 7.345 0.207 RESID 7 (V): HA 3.447 3.447 4.113 -0.666 RESID 7 (V): H 7.549 7.549 7.992 -0.443 RESID 8 (V): HA 3.337 3.337 3.826 -0.489 RESID 8 (V): H 7.619 7.619 7.956 -0.337 RESID 9 (Q): HA 3.903 3.903 4.118 -0.215 RESID 9 (Q): H 8.052 8.052 7.757 0.295 RESID 10 (L): HA 4.153 4.153 4.269 -0.116 RESID 10 (L): H 7.922 7.922 8.022 -0.100 RESID 11 (L): HA 4.312 4.312 4.261 0.051 RESID 11 (L): H 8.219 8.219 7.904 0.315 RESID 12 (A): HA 3.914 3.914 4.021 -0.107 RESID 12 (A): H 8.047 8.047 7.548 0.499 RESID 13 (K): HA 3.986 3.986 4.038 -0.052 RESID 13 (K): H 7.493 7.493 7.794 -0.301 RESID 14 (Y): HA 4.608 4.608 4.306 0.302 RESID 14 (Y): H 8.152 8.152 7.757 0.395 RESID 15 (G): H 8.450 8.450 7.560 0.890 RESID 16 (S): HA 4.087 4.087 4.633 -0.546 RESID 16 (S): H 8.447 8.447 8.535 -0.088 RESID 17 (K): HA 4.212 4.212 4.405 -0.193 RESID 17 (K): H 8.472 8.472 8.063 0.409 RESID 18 (A): HA 4.194 4.194 4.447 -0.253 RESID 18 (A): H 7.483 7.483 7.980 -0.497 RESID 19 (V): HA 3.625 3.625 3.974 -0.349 RESID 19 (V): H 7.332 7.332 7.906 -0.574 RESID 20 (Q): HA 4.145 4.145 4.261 -0.116 RESID 20 (Q): H 8.600 8.600 8.811 -0.211 RESID 21 (W): HA 4.030 4.030 4.263 -0.233 RESID 21 (W): H 8.327 8.327 7.980 0.347 RESID 22 (A): HA 3.986 3.986 3.738 0.248 RESID 22 (A): H 8.318 8.318 8.019 0.299 RESID 23 (W): HA 4.407 4.407 4.431 -0.024 RESID 23 (W): H 8.327 8.327 7.702 0.625 RESID 24 (A): HA 4.079 4.079 4.195 -0.116 RESID 24 (A): H 8.293 8.293 7.892 0.401 RESID 25 (N): HA 4.612 4.612 4.490 0.122 RESID 25 (N): H 7.596 7.596 7.752 -0.156 RESID 26 (K): HA 4.109 4.109 4.152 -0.043 RESID 26 (K): H 7.553 7.553 8.239 -0.686 RESID 27 (G): H 7.912 7.912 8.077 -0.165 RESID 28 (K): H 7.400 7.400 7.526 -0.126 RESID 29 (I): HA 3.781 3.781 3.390 0.391 RESID 29 (I): H 7.261 7.261 7.698 -0.437 RESID 30 (L): HA 4.089 4.089 4.016 0.073 RESID 30 (L): H 8.592 8.592 8.094 0.498 RESID 31 (D): HA 4.470 4.470 4.554 -0.084 RESID 31 (D): H 7.846 7.846 7.876 -0.030 RESID 32 (W): HA 4.626 4.626 4.575 0.051 RESID 32 (W): H 8.162 8.162 7.173 0.989 RESID 33 (L): HA 4.380 4.380 3.965 0.415 RESID 33 (L): H 8.709 8.709 7.709 1.000 RESID 34 (N): HA 4.605 4.605 4.811 -0.206 RESID 34 (N): H 9.055 9.055 8.103 0.952 RESID 35 (A): HA 4.408 4.408 4.699 -0.291 RESID 35 (A): H 7.859 7.859 8.117 -0.258 RESID 36 (G): H 7.914 7.914 7.748 0.166 RESID 37 (Q): HA 4.154 4.154 3.878 0.276 RESID 37 (Q): H 7.806 7.806 8.337 -0.531 RESID 38 (A): HA 4.368 4.368 4.575 -0.207 RESID 38 (A): H 8.269 8.269 7.933 0.336 RESID 39 (I): HA 3.708 3.708 4.376 -0.668 RESID 39 (I): H 8.617 8.617 8.156 0.461 RESID 40 (D): HA 4.317 4.317 4.421 -0.104 RESID 40 (D): H 8.600 8.600 8.644 -0.044 RESID 41 (W): HA 4.099 4.099 4.442 -0.343 RESID 41 (W): H 7.478 7.478 8.214 -0.736 RESID 42 (V): HA 3.369 3.369 3.354 0.015 RESID 42 (V): H 8.353 8.353 7.573 0.780 RESID 43 (V): HA 3.478 3.478 3.605 -0.127 RESID 43 (V): H 8.561 8.561 8.441 0.120 RESID 44 (S): HA 3.958 3.958 3.948 0.010 RESID 44 (S): H 7.797 7.797 7.699 0.098 RESID 45 (K): HA 3.716 3.716 3.832 -0.116 RESID 45 (K): H 8.027 8.027 7.331 0.696 RESID 46 (I): HA 3.266 3.266 3.783 -0.517 RESID 46 (I): H 8.172 8.172 7.860 0.312 RESID 47 (K): HA 3.505 3.505 3.709 -0.204 RESID 47 (K): H 8.265 8.265 7.481 0.784 RESID 48 (Q): HA 3.961 3.961 4.080 -0.119 RESID 48 (Q): H 7.551 7.551 7.884 -0.333 RESID 49 (I): HA 3.548 3.548 3.773 -0.225 RESID 49 (I): H 8.209 8.209 7.489 0.720 RESID 50 (L): HA 4.095 4.095 4.133 -0.038 RESID 50 (L): H 7.914 7.914 7.480 0.434 RESID 51 (G): H 7.738 7.738 7.867 -0.129 RESID 52 (I): HA 3.942 3.942 4.039 -0.097 RESID 52 (I): H 8.177 8.177 7.751 0.426 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.332 RESID 4 (F): ----- -0.040 ----- ----- ----- 0.243 RESID 5 (L): ----- 0.058 ----- ----- ----- -0.831 RESID 6 (K): ----- -0.381 ----- ----- ----- 0.207 RESID 7 (V): ----- -0.666 ----- ----- ----- -0.443 RESID 8 (V): ----- -0.489 ----- ----- ----- -0.337 RESID 9 (Q): ----- -0.215 ----- ----- ----- 0.295 RESID 10 (L): ----- -0.116 ----- ----- ----- -0.100 RESID 11 (L): ----- 0.051 ----- ----- ----- 0.315 RESID 12 (A): ----- -0.107 ----- ----- ----- 0.499 RESID 13 (K): ----- -0.052 ----- ----- ----- -0.301 RESID 14 (Y): ----- 0.302 ----- ----- ----- 0.395 RESID 15 (G): ----- ----- ----- ----- ----- 0.890 RESID 16 (S): ----- -0.546 ----- ----- ----- -0.088 RESID 17 (K): ----- -0.193 ----- ----- ----- 0.409 RESID 18 (A): ----- -0.253 ----- ----- ----- -0.497 RESID 19 (V): ----- -0.349 ----- ----- ----- -0.574 RESID 20 (Q): ----- -0.116 ----- ----- ----- -0.211 RESID 21 (W): ----- -0.233 ----- ----- ----- 0.347 RESID 22 (A): ----- 0.248 ----- ----- ----- 0.299 RESID 23 (W): ----- -0.024 ----- ----- ----- 0.625 RESID 24 (A): ----- -0.116 ----- ----- ----- 0.401 RESID 25 (N): ----- 0.122 ----- ----- ----- -0.156 RESID 26 (K): ----- -0.043 ----- ----- ----- -0.686 RESID 27 (G): ----- ----- ----- ----- ----- -0.165 RESID 28 (K): ----- ----- ----- ----- ----- -0.126 RESID 29 (I): ----- 0.391 ----- ----- ----- -0.437 RESID 30 (L): ----- 0.073 ----- ----- ----- 0.498 RESID 31 (D): ----- -0.084 ----- ----- ----- -0.030 RESID 32 (W): ----- 0.051 ----- ----- ----- 0.989 RESID 33 (L): ----- 0.415 ----- ----- ----- 1.000 RESID 34 (N): ----- -0.206 ----- ----- ----- 0.952 RESID 35 (A): ----- -0.291 ----- ----- ----- -0.258 RESID 36 (G): ----- ----- ----- ----- ----- 0.166 RESID 37 (Q): ----- 0.276 ----- ----- ----- -0.531 RESID 38 (A): ----- -0.207 ----- ----- ----- 0.336 RESID 39 (I): ----- -0.668 ----- ----- ----- 0.461 RESID 40 (D): ----- -0.104 ----- ----- ----- -0.044 RESID 41 (W): ----- -0.343 ----- ----- ----- -0.736 RESID 42 (V): ----- 0.015 ----- ----- ----- 0.780 RESID 43 (V): ----- -0.127 ----- ----- ----- 0.120 RESID 44 (S): ----- 0.010 ----- ----- ----- 0.098 RESID 45 (K): ----- -0.116 ----- ----- ----- 0.696 RESID 46 (I): ----- -0.517 ----- ----- ----- 0.312 RESID 47 (K): ----- -0.204 ----- ----- ----- 0.784 RESID 48 (Q): ----- -0.119 ----- ----- ----- -0.333 RESID 49 (I): ----- -0.225 ----- ----- ----- 0.720 RESID 50 (L): ----- -0.038 ----- ----- ----- 0.434 RESID 51 (G): ----- ----- ----- ----- ----- -0.129 RESID 52 (I): ----- -0.097 ----- ----- ----- 0.426 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 55 Average Difference: 0.074 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 51 Average Difference: -0.141 +/- 0.474 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.555 -0.106 RESID 2 (A): H 8.777 8.777 8.658 0.119 RESID 3 (G): H 8.640 8.640 8.503 0.137 RESID 4 (F): HA 4.047 4.047 4.802 -0.755 RESID 4 (F): H 8.309 8.309 7.644 0.665 RESID 5 (L): HA 3.912 3.912 3.628 0.284 RESID 5 (L): H 7.522 7.522 8.370 -0.848 RESID 6 (K): HA 3.960 3.960 4.128 -0.168 RESID 6 (K): H 7.552 7.552 7.872 -0.320 RESID 7 (V): HA 3.447 3.447 3.937 -0.490 RESID 7 (V): H 7.549 7.549 7.728 -0.179 RESID 8 (V): HA 3.337 3.337 3.796 -0.459 RESID 8 (V): H 7.619 7.619 8.115 -0.496 RESID 9 (Q): HA 3.903 3.903 4.132 -0.229 RESID 9 (Q): H 8.052 8.052 7.341 0.711 RESID 10 (L): HA 4.153 4.153 4.150 0.003 RESID 10 (L): H 7.922 7.922 7.595 0.327 RESID 11 (L): HA 4.312 4.312 4.281 0.031 RESID 11 (L): H 8.219 8.219 7.561 0.658 RESID 12 (A): HA 3.914 3.914 4.030 -0.116 RESID 12 (A): H 8.047 8.047 7.596 0.451 RESID 13 (K): HA 3.986 3.986 4.023 -0.037 RESID 13 (K): H 7.493 7.493 7.704 -0.211 RESID 14 (Y): HA 4.608 4.608 4.305 0.303 RESID 14 (Y): H 8.152 8.152 7.721 0.431 RESID 15 (G): H 8.450 8.450 7.750 0.700 RESID 16 (S): HA 4.087 4.087 4.741 -0.654 RESID 16 (S): H 8.447 8.447 8.523 -0.076 RESID 17 (K): HA 4.212 4.212 4.514 -0.302 RESID 17 (K): H 8.472 8.472 8.123 0.349 RESID 18 (A): HA 4.194 4.194 4.231 -0.037 RESID 18 (A): H 7.483 7.483 8.332 -0.849 RESID 19 (V): HA 3.625 3.625 3.838 -0.213 RESID 19 (V): H 7.332 7.332 8.236 -0.904 RESID 20 (Q): HA 4.145 4.145 4.178 -0.033 RESID 20 (Q): H 8.600 8.600 8.548 0.052 RESID 21 (W): HA 4.030 4.030 4.229 -0.199 RESID 21 (W): H 8.327 8.327 7.793 0.534 RESID 22 (A): HA 3.986 3.986 3.894 0.092 RESID 22 (A): H 8.318 8.318 7.905 0.412 RESID 23 (W): HA 4.407 4.407 4.559 -0.152 RESID 23 (W): H 8.327 8.327 7.444 0.883 RESID 24 (A): HA 4.079 4.079 4.174 -0.095 RESID 24 (A): H 8.293 8.293 8.169 0.124 RESID 25 (N): HA 4.612 4.612 4.390 0.222 RESID 25 (N): H 7.596 7.596 7.688 -0.092 RESID 26 (K): HA 4.109 4.109 4.199 -0.090 RESID 26 (K): H 7.553 7.553 7.883 -0.330 RESID 27 (G): H 7.912 7.912 8.000 -0.088 RESID 28 (K): H 7.400 7.400 8.115 -0.715 RESID 29 (I): HA 3.781 3.781 3.015 0.766 RESID 29 (I): H 7.261 7.261 7.507 -0.246 RESID 30 (L): HA 4.089 4.089 3.992 0.097 RESID 30 (L): H 8.592 8.592 7.953 0.639 RESID 31 (D): HA 4.470 4.470 4.484 -0.014 RESID 31 (D): H 7.846 7.846 7.537 0.309 RESID 32 (W): HA 4.626 4.626 4.561 0.065 RESID 32 (W): H 8.162 8.162 7.637 0.525 RESID 33 (L): HA 4.380 4.380 4.294 0.086 RESID 33 (L): H 8.709 8.709 7.299 1.410 RESID 34 (N): HA 4.605 4.605 4.557 0.048 RESID 34 (N): H 9.055 9.055 7.896 1.159 RESID 35 (A): HA 4.408 4.408 4.439 -0.031 RESID 35 (A): H 7.859 7.859 8.128 -0.269 RESID 36 (G): H 7.914 7.914 7.627 0.287 RESID 37 (Q): HA 4.154 4.154 4.327 -0.173 RESID 37 (Q): H 7.806 7.806 8.631 -0.825 RESID 38 (A): HA 4.368 4.368 4.726 -0.358 RESID 38 (A): H 8.269 8.269 7.951 0.318 RESID 39 (I): HA 3.708 3.708 4.227 -0.519 RESID 39 (I): H 8.617 8.617 8.264 0.353 RESID 40 (D): HA 4.317 4.317 4.442 -0.125 RESID 40 (D): H 8.600 8.600 8.503 0.097 RESID 41 (W): HA 4.099 4.099 4.481 -0.382 RESID 41 (W): H 7.478 7.478 8.087 -0.609 RESID 42 (V): HA 3.369 3.369 3.559 -0.190 RESID 42 (V): H 8.353 8.353 7.654 0.700 RESID 43 (V): HA 3.478 3.478 3.561 -0.083 RESID 43 (V): H 8.561 8.561 8.632 -0.071 RESID 44 (S): HA 3.958 3.958 4.105 -0.147 RESID 44 (S): H 7.797 7.797 7.699 0.098 RESID 45 (K): HA 3.716 3.716 4.263 -0.547 RESID 45 (K): H 8.027 8.027 7.421 0.606 RESID 46 (I): HA 3.266 3.266 3.953 -0.687 RESID 46 (I): H 8.172 8.172 7.747 0.425 RESID 47 (K): HA 3.505 3.505 4.012 -0.507 RESID 47 (K): H 8.265 8.265 7.639 0.626 RESID 48 (Q): HA 3.961 3.961 4.081 -0.120 RESID 48 (Q): H 7.551 7.551 7.542 0.009 RESID 49 (I): HA 3.548 3.548 3.853 -0.305 RESID 49 (I): H 8.209 8.209 7.301 0.908 RESID 50 (L): HA 4.095 4.095 4.137 -0.042 RESID 50 (L): H 7.914 7.914 7.477 0.437 RESID 51 (G): H 7.738 7.738 7.835 -0.096 RESID 52 (I): HA 3.942 3.942 4.022 -0.080 RESID 52 (I): H 8.177 8.177 7.865 0.312 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.137 RESID 4 (F): ----- -0.755 ----- ----- ----- 0.665 RESID 5 (L): ----- 0.284 ----- ----- ----- -0.848 RESID 6 (K): ----- -0.168 ----- ----- ----- -0.320 RESID 7 (V): ----- -0.490 ----- ----- ----- -0.179 RESID 8 (V): ----- -0.459 ----- ----- ----- -0.496 RESID 9 (Q): ----- -0.229 ----- ----- ----- 0.711 RESID 10 (L): ----- 0.003 ----- ----- ----- 0.327 RESID 11 (L): ----- 0.031 ----- ----- ----- 0.658 RESID 12 (A): ----- -0.116 ----- ----- ----- 0.451 RESID 13 (K): ----- -0.037 ----- ----- ----- -0.211 RESID 14 (Y): ----- 0.303 ----- ----- ----- 0.431 RESID 15 (G): ----- ----- ----- ----- ----- 0.700 RESID 16 (S): ----- -0.654 ----- ----- ----- -0.076 RESID 17 (K): ----- -0.302 ----- ----- ----- 0.349 RESID 18 (A): ----- -0.037 ----- ----- ----- -0.849 RESID 19 (V): ----- -0.213 ----- ----- ----- -0.904 RESID 20 (Q): ----- -0.033 ----- ----- ----- 0.052 RESID 21 (W): ----- -0.199 ----- ----- ----- 0.534 RESID 22 (A): ----- 0.092 ----- ----- ----- 0.412 RESID 23 (W): ----- -0.152 ----- ----- ----- 0.883 RESID 24 (A): ----- -0.095 ----- ----- ----- 0.124 RESID 25 (N): ----- 0.222 ----- ----- ----- -0.092 RESID 26 (K): ----- -0.090 ----- ----- ----- -0.330 RESID 27 (G): ----- ----- ----- ----- ----- -0.088 RESID 28 (K): ----- ----- ----- ----- ----- -0.715 RESID 29 (I): ----- 0.766 ----- ----- ----- -0.246 RESID 30 (L): ----- 0.097 ----- ----- ----- 0.639 RESID 31 (D): ----- -0.014 ----- ----- ----- 0.309 RESID 32 (W): ----- 0.065 ----- ----- ----- 0.525 RESID 33 (L): ----- 0.086 ----- ----- ----- 1.410 RESID 34 (N): ----- 0.048 ----- ----- ----- 1.159 RESID 35 (A): ----- -0.031 ----- ----- ----- -0.269 RESID 36 (G): ----- ----- ----- ----- ----- 0.287 RESID 37 (Q): ----- -0.173 ----- ----- ----- -0.825 RESID 38 (A): ----- -0.358 ----- ----- ----- 0.318 RESID 39 (I): ----- -0.519 ----- ----- ----- 0.353 RESID 40 (D): ----- -0.125 ----- ----- ----- 0.097 RESID 41 (W): ----- -0.382 ----- ----- ----- -0.609 RESID 42 (V): ----- -0.190 ----- ----- ----- 0.700 RESID 43 (V): ----- -0.083 ----- ----- ----- -0.071 RESID 44 (S): ----- -0.147 ----- ----- ----- 0.098 RESID 45 (K): ----- -0.547 ----- ----- ----- 0.606 RESID 46 (I): ----- -0.687 ----- ----- ----- 0.425 RESID 47 (K): ----- -0.507 ----- ----- ----- 0.626 RESID 48 (Q): ----- -0.120 ----- ----- ----- 0.009 RESID 49 (I): ----- -0.305 ----- ----- ----- 0.908 RESID 50 (L): ----- -0.042 ----- ----- ----- 0.437 RESID 51 (G): ----- ----- ----- ----- ----- -0.096 RESID 52 (I): ----- -0.080 ----- ----- ----- 0.312 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 55 Average Difference: 0.115 +/- 0.297 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: 0.547 ppm Count: 51 Average Difference: -0.167 +/- 0.526 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.725 -0.276 RESID 2 (A): H 8.777 8.777 8.735 0.042 RESID 3 (G): H 8.640 8.640 8.146 0.494 RESID 4 (F): HA 4.047 4.047 4.083 -0.036 RESID 4 (F): H 8.309 8.309 7.936 0.373 RESID 5 (L): HA 3.912 3.912 3.693 0.219 RESID 5 (L): H 7.522 7.522 8.126 -0.604 RESID 6 (K): HA 3.960 3.960 4.141 -0.181 RESID 6 (K): H 7.552 7.552 7.481 0.071 RESID 7 (V): HA 3.447 3.447 4.149 -0.702 RESID 7 (V): H 7.549 7.549 7.994 -0.445 RESID 8 (V): HA 3.337 3.337 3.995 -0.658 RESID 8 (V): H 7.619 7.619 7.669 -0.050 RESID 9 (Q): HA 3.903 3.903 4.182 -0.279 RESID 9 (Q): H 8.052 8.052 7.994 0.058 RESID 10 (L): HA 4.153 4.153 4.281 -0.128 RESID 10 (L): H 7.922 7.922 8.035 -0.113 RESID 11 (L): HA 4.312 4.312 4.387 -0.075 RESID 11 (L): H 8.219 8.219 7.651 0.568 RESID 12 (A): HA 3.914 3.914 3.959 -0.045 RESID 12 (A): H 8.047 8.047 7.639 0.408 RESID 13 (K): HA 3.986 3.986 4.015 -0.029 RESID 13 (K): H 7.493 7.493 8.119 -0.626 RESID 14 (Y): HA 4.608 4.608 4.303 0.305 RESID 14 (Y): H 8.152 8.152 7.397 0.755 RESID 15 (G): H 8.450 8.450 7.847 0.603 RESID 16 (S): HA 4.087 4.087 4.176 -0.089 RESID 16 (S): H 8.447 8.447 8.575 -0.128 RESID 17 (K): HA 4.212 4.212 4.437 -0.225 RESID 17 (K): H 8.472 8.472 8.350 0.122 RESID 18 (A): HA 4.194 4.194 4.200 -0.006 RESID 18 (A): H 7.483 7.483 7.251 0.232 RESID 19 (V): HA 3.625 3.625 3.873 -0.248 RESID 19 (V): H 7.332 7.332 7.915 -0.583 RESID 20 (Q): HA 4.145 4.145 4.173 -0.028 RESID 20 (Q): H 8.600 8.600 7.888 0.712 RESID 21 (W): HA 4.030 4.030 4.345 -0.315 RESID 21 (W): H 8.327 8.327 7.701 0.626 RESID 22 (A): HA 3.986 3.986 3.881 0.105 RESID 22 (A): H 8.318 8.318 7.674 0.644 RESID 23 (W): HA 4.407 4.407 4.553 -0.146 RESID 23 (W): H 8.327 8.327 7.921 0.406 RESID 24 (A): HA 4.079 4.079 4.244 -0.165 RESID 24 (A): H 8.293 8.293 8.109 0.184 RESID 25 (N): HA 4.612 4.612 4.687 -0.075 RESID 25 (N): H 7.596 7.596 7.684 -0.088 RESID 26 (K): HA 4.109 4.109 4.419 -0.310 RESID 26 (K): H 7.553 7.553 8.319 -0.766 RESID 27 (G): H 7.912 7.912 7.765 0.147 RESID 28 (K): H 7.400 7.400 8.190 -0.790 RESID 29 (I): HA 3.781 3.781 3.176 0.605 RESID 29 (I): H 7.261 7.261 7.610 -0.349 RESID 30 (L): HA 4.089 4.089 3.956 0.133 RESID 30 (L): H 8.592 8.592 7.782 0.810 RESID 31 (D): HA 4.470 4.470 4.427 0.043 RESID 31 (D): H 7.846 7.846 7.473 0.373 RESID 32 (W): HA 4.626 4.626 4.387 0.239 RESID 32 (W): H 8.162 8.162 7.093 1.069 RESID 33 (L): HA 4.380 4.380 3.957 0.423 RESID 33 (L): H 8.709 8.709 7.841 0.868 RESID 34 (N): HA 4.605 4.605 4.640 -0.035 RESID 34 (N): H 9.055 9.055 7.785 1.270 RESID 35 (A): HA 4.408 4.408 4.524 -0.116 RESID 35 (A): H 7.859 7.859 7.919 -0.060 RESID 36 (G): H 7.914 7.914 7.574 0.340 RESID 37 (Q): HA 4.154 4.154 3.923 0.231 RESID 37 (Q): H 7.806 7.806 8.023 -0.217 RESID 38 (A): HA 4.368 4.368 4.652 -0.284 RESID 38 (A): H 8.269 8.269 7.595 0.674 RESID 39 (I): HA 3.708 3.708 4.127 -0.419 RESID 39 (I): H 8.617 8.617 8.314 0.303 RESID 40 (D): HA 4.317 4.317 4.441 -0.124 RESID 40 (D): H 8.600 8.600 8.594 0.006 RESID 41 (W): HA 4.099 4.099 4.400 -0.301 RESID 41 (W): H 7.478 7.478 8.212 -0.734 RESID 42 (V): HA 3.369 3.369 3.836 -0.467 RESID 42 (V): H 8.353 8.353 7.752 0.601 RESID 43 (V): HA 3.478 3.478 3.554 -0.076 RESID 43 (V): H 8.561 8.561 8.487 0.074 RESID 44 (S): HA 3.958 3.958 4.031 -0.073 RESID 44 (S): H 7.797 7.797 7.680 0.117 RESID 45 (K): HA 3.716 3.716 4.061 -0.345 RESID 45 (K): H 8.027 8.027 7.500 0.527 RESID 46 (I): HA 3.266 3.266 3.904 -0.638 RESID 46 (I): H 8.172 8.172 7.786 0.386 RESID 47 (K): HA 3.505 3.505 3.995 -0.490 RESID 47 (K): H 8.265 8.265 7.736 0.529 RESID 48 (Q): HA 3.961 3.961 4.064 -0.103 RESID 48 (Q): H 7.551 7.551 7.844 -0.293 RESID 49 (I): HA 3.548 3.548 3.908 -0.360 RESID 49 (I): H 8.209 8.209 7.186 1.023 RESID 50 (L): HA 4.095 4.095 4.020 0.075 RESID 50 (L): H 7.914 7.914 7.435 0.479 RESID 51 (G): H 7.738 7.738 7.455 0.283 RESID 52 (I): HA 3.942 3.942 4.046 -0.104 RESID 52 (I): H 8.177 8.177 7.530 0.647 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.494 RESID 4 (F): ----- -0.036 ----- ----- ----- 0.373 RESID 5 (L): ----- 0.219 ----- ----- ----- -0.604 RESID 6 (K): ----- -0.181 ----- ----- ----- 0.071 RESID 7 (V): ----- -0.702 ----- ----- ----- -0.445 RESID 8 (V): ----- -0.658 ----- ----- ----- -0.050 RESID 9 (Q): ----- -0.279 ----- ----- ----- 0.058 RESID 10 (L): ----- -0.128 ----- ----- ----- -0.113 RESID 11 (L): ----- -0.075 ----- ----- ----- 0.568 RESID 12 (A): ----- -0.045 ----- ----- ----- 0.408 RESID 13 (K): ----- -0.029 ----- ----- ----- -0.626 RESID 14 (Y): ----- 0.305 ----- ----- ----- 0.755 RESID 15 (G): ----- ----- ----- ----- ----- 0.603 RESID 16 (S): ----- -0.089 ----- ----- ----- -0.128 RESID 17 (K): ----- -0.225 ----- ----- ----- 0.122 RESID 18 (A): ----- -0.006 ----- ----- ----- 0.232 RESID 19 (V): ----- -0.248 ----- ----- ----- -0.583 RESID 20 (Q): ----- -0.028 ----- ----- ----- 0.712 RESID 21 (W): ----- -0.315 ----- ----- ----- 0.626 RESID 22 (A): ----- 0.105 ----- ----- ----- 0.644 RESID 23 (W): ----- -0.146 ----- ----- ----- 0.406 RESID 24 (A): ----- -0.165 ----- ----- ----- 0.184 RESID 25 (N): ----- -0.075 ----- ----- ----- -0.088 RESID 26 (K): ----- -0.310 ----- ----- ----- -0.766 RESID 27 (G): ----- ----- ----- ----- ----- 0.147 RESID 28 (K): ----- ----- ----- ----- ----- -0.790 RESID 29 (I): ----- 0.605 ----- ----- ----- -0.349 RESID 30 (L): ----- 0.133 ----- ----- ----- 0.810 RESID 31 (D): ----- 0.043 ----- ----- ----- 0.373 RESID 32 (W): ----- 0.239 ----- ----- ----- 1.069 RESID 33 (L): ----- 0.423 ----- ----- ----- 0.868 RESID 34 (N): ----- -0.035 ----- ----- ----- 1.270 RESID 35 (A): ----- -0.116 ----- ----- ----- -0.060 RESID 36 (G): ----- ----- ----- ----- ----- 0.340 RESID 37 (Q): ----- 0.231 ----- ----- ----- -0.217 RESID 38 (A): ----- -0.284 ----- ----- ----- 0.674 RESID 39 (I): ----- -0.419 ----- ----- ----- 0.303 RESID 40 (D): ----- -0.124 ----- ----- ----- 0.006 RESID 41 (W): ----- -0.301 ----- ----- ----- -0.734 RESID 42 (V): ----- -0.467 ----- ----- ----- 0.601 RESID 43 (V): ----- -0.076 ----- ----- ----- 0.074 RESID 44 (S): ----- -0.073 ----- ----- ----- 0.117 RESID 45 (K): ----- -0.345 ----- ----- ----- 0.527 RESID 46 (I): ----- -0.638 ----- ----- ----- 0.386 RESID 47 (K): ----- -0.490 ----- ----- ----- 0.529 RESID 48 (Q): ----- -0.103 ----- ----- ----- -0.293 RESID 49 (I): ----- -0.360 ----- ----- ----- 1.023 RESID 50 (L): ----- 0.075 ----- ----- ----- 0.479 RESID 51 (G): ----- ----- ----- ----- ----- 0.283 RESID 52 (I): ----- -0.104 ----- ----- ----- 0.647 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 55 Average Difference: 0.073 +/- 0.298 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: 0.535 ppm Count: 51 Average Difference: -0.215 +/- 0.495 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.709 -0.260 RESID 2 (A): H 8.777 8.777 8.624 0.153 RESID 3 (G): H 8.640 8.640 8.522 0.118 RESID 4 (F): HA 4.047 4.047 4.172 -0.125 RESID 4 (F): H 8.309 8.309 7.970 0.339 RESID 5 (L): HA 3.912 3.912 3.967 -0.055 RESID 5 (L): H 7.522 7.522 8.051 -0.529 RESID 6 (K): HA 3.960 3.960 4.083 -0.123 RESID 6 (K): H 7.552 7.552 7.306 0.246 RESID 7 (V): HA 3.447 3.447 3.815 -0.368 RESID 7 (V): H 7.549 7.549 8.293 -0.744 RESID 8 (V): HA 3.337 3.337 3.751 -0.414 RESID 8 (V): H 7.619 7.619 7.812 -0.193 RESID 9 (Q): HA 3.903 3.903 4.133 -0.230 RESID 9 (Q): H 8.052 8.052 7.552 0.500 RESID 10 (L): HA 4.153 4.153 4.280 -0.127 RESID 10 (L): H 7.922 7.922 7.539 0.383 RESID 11 (L): HA 4.312 4.312 4.338 -0.026 RESID 11 (L): H 8.219 8.219 7.788 0.431 RESID 12 (A): HA 3.914 3.914 4.070 -0.156 RESID 12 (A): H 8.047 8.047 7.783 0.264 RESID 13 (K): HA 3.986 3.986 4.026 -0.040 RESID 13 (K): H 7.493 7.493 7.751 -0.258 RESID 14 (Y): HA 4.608 4.608 4.286 0.322 RESID 14 (Y): H 8.152 8.152 7.497 0.655 RESID 15 (G): H 8.450 8.450 7.533 0.917 RESID 16 (S): HA 4.087 4.087 4.704 -0.617 RESID 16 (S): H 8.447 8.447 8.545 -0.098 RESID 17 (K): HA 4.212 4.212 4.445 -0.233 RESID 17 (K): H 8.472 8.472 8.070 0.402 RESID 18 (A): HA 4.194 4.194 4.337 -0.143 RESID 18 (A): H 7.483 7.483 8.407 -0.924 RESID 19 (V): HA 3.625 3.625 3.986 -0.361 RESID 19 (V): H 7.332 7.332 8.158 -0.826 RESID 20 (Q): HA 4.145 4.145 4.322 -0.177 RESID 20 (Q): H 8.600 8.600 8.508 0.092 RESID 21 (W): HA 4.030 4.030 4.245 -0.215 RESID 21 (W): H 8.327 8.327 7.841 0.486 RESID 22 (A): HA 3.986 3.986 3.695 0.291 RESID 22 (A): H 8.318 8.318 7.715 0.603 RESID 23 (W): HA 4.407 4.407 4.492 -0.085 RESID 23 (W): H 8.327 8.327 7.586 0.741 RESID 24 (A): HA 4.079 4.079 4.208 -0.129 RESID 24 (A): H 8.293 8.293 7.930 0.363 RESID 25 (N): HA 4.612 4.612 4.345 0.267 RESID 25 (N): H 7.596 7.596 8.081 -0.485 RESID 26 (K): HA 4.109 4.109 4.306 -0.197 RESID 26 (K): H 7.553 7.553 8.149 -0.596 RESID 27 (G): H 7.912 7.912 8.725 -0.813 RESID 28 (K): H 7.400 7.400 7.601 -0.201 RESID 29 (I): HA 3.781 3.781 3.041 0.740 RESID 29 (I): H 7.261 7.261 7.948 -0.687 RESID 30 (L): HA 4.089 4.089 3.995 0.094 RESID 30 (L): H 8.592 8.592 7.956 0.636 RESID 31 (D): HA 4.470 4.470 4.442 0.028 RESID 31 (D): H 7.846 7.846 7.344 0.502 RESID 32 (W): HA 4.626 4.626 4.539 0.087 RESID 32 (W): H 8.162 8.162 7.505 0.657 RESID 33 (L): HA 4.380 4.380 3.937 0.443 RESID 33 (L): H 8.709 8.709 7.739 0.970 RESID 34 (N): HA 4.605 4.605 4.747 -0.142 RESID 34 (N): H 9.055 9.055 7.748 1.307 RESID 35 (A): HA 4.408 4.408 4.447 -0.039 RESID 35 (A): H 7.859 7.859 8.117 -0.258 RESID 36 (G): H 7.914 7.914 7.846 0.068 RESID 37 (Q): HA 4.154 4.154 3.995 0.159 RESID 37 (Q): H 7.806 7.806 8.270 -0.464 RESID 38 (A): HA 4.368 4.368 4.648 -0.280 RESID 38 (A): H 8.269 8.269 7.861 0.408 RESID 39 (I): HA 3.708 3.708 4.309 -0.601 RESID 39 (I): H 8.617 8.617 8.268 0.349 RESID 40 (D): HA 4.317 4.317 4.422 -0.105 RESID 40 (D): H 8.600 8.600 8.505 0.095 RESID 41 (W): HA 4.099 4.099 4.377 -0.278 RESID 41 (W): H 7.478 7.478 8.261 -0.783 RESID 42 (V): HA 3.369 3.369 3.458 -0.089 RESID 42 (V): H 8.353 8.353 7.640 0.713 RESID 43 (V): HA 3.478 3.478 3.543 -0.065 RESID 43 (V): H 8.561 8.561 8.422 0.139 RESID 44 (S): HA 3.958 3.958 4.056 -0.098 RESID 44 (S): H 7.797 7.797 7.603 0.194 RESID 45 (K): HA 3.716 3.716 4.056 -0.340 RESID 45 (K): H 8.027 8.027 7.533 0.494 RESID 46 (I): HA 3.266 3.266 3.934 -0.668 RESID 46 (I): H 8.172 8.172 7.446 0.726 RESID 47 (K): HA 3.505 3.505 3.924 -0.419 RESID 47 (K): H 8.265 8.265 7.700 0.565 RESID 48 (Q): HA 3.961 3.961 4.080 -0.119 RESID 48 (Q): H 7.551 7.551 8.070 -0.519 RESID 49 (I): HA 3.548 3.548 3.816 -0.268 RESID 49 (I): H 8.209 8.209 7.216 0.993 RESID 50 (L): HA 4.095 4.095 4.248 -0.153 RESID 50 (L): H 7.914 7.914 7.391 0.523 RESID 51 (G): H 7.738 7.738 7.771 -0.033 RESID 52 (I): HA 3.942 3.942 4.132 -0.190 RESID 52 (I): H 8.177 8.177 7.876 0.301 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.118 RESID 4 (F): ----- -0.125 ----- ----- ----- 0.339 RESID 5 (L): ----- -0.055 ----- ----- ----- -0.529 RESID 6 (K): ----- -0.123 ----- ----- ----- 0.246 RESID 7 (V): ----- -0.368 ----- ----- ----- -0.744 RESID 8 (V): ----- -0.414 ----- ----- ----- -0.193 RESID 9 (Q): ----- -0.230 ----- ----- ----- 0.500 RESID 10 (L): ----- -0.127 ----- ----- ----- 0.383 RESID 11 (L): ----- -0.026 ----- ----- ----- 0.431 RESID 12 (A): ----- -0.156 ----- ----- ----- 0.264 RESID 13 (K): ----- -0.040 ----- ----- ----- -0.258 RESID 14 (Y): ----- 0.322 ----- ----- ----- 0.655 RESID 15 (G): ----- ----- ----- ----- ----- 0.917 RESID 16 (S): ----- -0.617 ----- ----- ----- -0.098 RESID 17 (K): ----- -0.233 ----- ----- ----- 0.402 RESID 18 (A): ----- -0.143 ----- ----- ----- -0.924 RESID 19 (V): ----- -0.361 ----- ----- ----- -0.826 RESID 20 (Q): ----- -0.177 ----- ----- ----- 0.092 RESID 21 (W): ----- -0.215 ----- ----- ----- 0.486 RESID 22 (A): ----- 0.291 ----- ----- ----- 0.603 RESID 23 (W): ----- -0.085 ----- ----- ----- 0.741 RESID 24 (A): ----- -0.129 ----- ----- ----- 0.363 RESID 25 (N): ----- 0.267 ----- ----- ----- -0.485 RESID 26 (K): ----- -0.197 ----- ----- ----- -0.596 RESID 27 (G): ----- ----- ----- ----- ----- -0.813 RESID 28 (K): ----- ----- ----- ----- ----- -0.201 RESID 29 (I): ----- 0.740 ----- ----- ----- -0.687 RESID 30 (L): ----- 0.094 ----- ----- ----- 0.636 RESID 31 (D): ----- 0.028 ----- ----- ----- 0.502 RESID 32 (W): ----- 0.087 ----- ----- ----- 0.657 RESID 33 (L): ----- 0.443 ----- ----- ----- 0.970 RESID 34 (N): ----- -0.142 ----- ----- ----- 1.307 RESID 35 (A): ----- -0.039 ----- ----- ----- -0.258 RESID 36 (G): ----- ----- ----- ----- ----- 0.068 RESID 37 (Q): ----- 0.159 ----- ----- ----- -0.464 RESID 38 (A): ----- -0.280 ----- ----- ----- 0.408 RESID 39 (I): ----- -0.601 ----- ----- ----- 0.349 RESID 40 (D): ----- -0.105 ----- ----- ----- 0.095 RESID 41 (W): ----- -0.278 ----- ----- ----- -0.783 RESID 42 (V): ----- -0.089 ----- ----- ----- 0.713 RESID 43 (V): ----- -0.065 ----- ----- ----- 0.139 RESID 44 (S): ----- -0.098 ----- ----- ----- 0.194 RESID 45 (K): ----- -0.340 ----- ----- ----- 0.494 RESID 46 (I): ----- -0.668 ----- ----- ----- 0.726 RESID 47 (K): ----- -0.419 ----- ----- ----- 0.565 RESID 48 (Q): ----- -0.119 ----- ----- ----- -0.519 RESID 49 (I): ----- -0.268 ----- ----- ----- 0.993 RESID 50 (L): ----- -0.153 ----- ----- ----- 0.523 RESID 51 (G): ----- ----- ----- ----- ----- -0.033 RESID 52 (I): ----- -0.190 ----- ----- ----- 0.301 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 55 Average Difference: 0.058 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.561 ppm Count: 51 Average Difference: -0.155 +/- 0.544 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.696 -0.247 RESID 2 (A): H 8.777 8.777 8.823 -0.046 RESID 3 (G): H 8.640 8.640 8.352 0.288 RESID 4 (F): HA 4.047 4.047 4.230 -0.183 RESID 4 (F): H 8.309 8.309 8.008 0.301 RESID 5 (L): HA 3.912 3.912 4.097 -0.185 RESID 5 (L): H 7.522 7.522 8.319 -0.797 RESID 6 (K): HA 3.960 3.960 4.173 -0.213 RESID 6 (K): H 7.552 7.552 7.763 -0.211 RESID 7 (V): HA 3.447 3.447 3.828 -0.381 RESID 7 (V): H 7.549 7.549 8.193 -0.644 RESID 8 (V): HA 3.337 3.337 3.783 -0.446 RESID 8 (V): H 7.619 7.619 7.812 -0.193 RESID 9 (Q): HA 3.903 3.903 4.140 -0.237 RESID 9 (Q): H 8.052 8.052 7.602 0.450 RESID 10 (L): HA 4.153 4.153 4.211 -0.058 RESID 10 (L): H 7.922 7.922 7.580 0.342 RESID 11 (L): HA 4.312 4.312 4.246 0.066 RESID 11 (L): H 8.219 8.219 7.554 0.665 RESID 12 (A): HA 3.914 3.914 4.033 -0.119 RESID 12 (A): H 8.047 8.047 7.526 0.521 RESID 13 (K): HA 3.986 3.986 4.017 -0.031 RESID 13 (K): H 7.493 7.493 7.805 -0.312 RESID 14 (Y): HA 4.608 4.608 4.321 0.287 RESID 14 (Y): H 8.152 8.152 7.751 0.401 RESID 15 (G): H 8.450 8.450 7.602 0.848 RESID 16 (S): HA 4.087 4.087 4.768 -0.681 RESID 16 (S): H 8.447 8.447 8.529 -0.082 RESID 17 (K): HA 4.212 4.212 4.414 -0.202 RESID 17 (K): H 8.472 8.472 8.236 0.236 RESID 18 (A): HA 4.194 4.194 4.260 -0.066 RESID 18 (A): H 7.483 7.483 8.374 -0.891 RESID 19 (V): HA 3.625 3.625 3.876 -0.251 RESID 19 (V): H 7.332 7.332 8.051 -0.719 RESID 20 (Q): HA 4.145 4.145 4.302 -0.157 RESID 20 (Q): H 8.600 8.600 8.761 -0.161 RESID 21 (W): HA 4.030 4.030 4.303 -0.273 RESID 21 (W): H 8.327 8.327 7.621 0.706 RESID 22 (A): HA 3.986 3.986 3.803 0.183 RESID 22 (A): H 8.318 8.318 7.743 0.575 RESID 23 (W): HA 4.407 4.407 4.563 -0.156 RESID 23 (W): H 8.327 8.327 7.797 0.530 RESID 24 (A): HA 4.079 4.079 4.204 -0.125 RESID 24 (A): H 8.293 8.293 7.991 0.302 RESID 25 (N): HA 4.612 4.612 4.545 0.067 RESID 25 (N): H 7.596 7.596 8.107 -0.511 RESID 26 (K): HA 4.109 4.109 4.473 -0.364 RESID 26 (K): H 7.553 7.553 8.120 -0.567 RESID 27 (G): H 7.912 7.912 8.345 -0.433 RESID 28 (K): H 7.400 7.400 7.904 -0.504 RESID 29 (I): HA 3.781 3.781 3.402 0.379 RESID 29 (I): H 7.261 7.261 7.614 -0.353 RESID 30 (L): HA 4.089 4.089 4.084 0.005 RESID 30 (L): H 8.592 8.592 8.144 0.448 RESID 31 (D): HA 4.470 4.470 4.511 -0.041 RESID 31 (D): H 7.846 7.846 8.299 -0.453 RESID 32 (W): HA 4.626 4.626 4.521 0.105 RESID 32 (W): H 8.162 8.162 7.190 0.972 RESID 33 (L): HA 4.380 4.380 3.954 0.426 RESID 33 (L): H 8.709 8.709 7.798 0.911 RESID 34 (N): HA 4.605 4.605 4.623 -0.018 RESID 34 (N): H 9.055 9.055 7.823 1.232 RESID 35 (A): HA 4.408 4.408 4.533 -0.125 RESID 35 (A): H 7.859 7.859 7.663 0.196 RESID 36 (G): H 7.914 7.914 7.439 0.475 RESID 37 (Q): HA 4.154 4.154 3.922 0.232 RESID 37 (Q): H 7.806 7.806 7.836 -0.030 RESID 38 (A): HA 4.368 4.368 4.590 -0.222 RESID 38 (A): H 8.269 8.269 7.550 0.719 RESID 39 (I): HA 3.708 3.708 3.706 0.002 RESID 39 (I): H 8.617 8.617 8.651 -0.034 RESID 40 (D): HA 4.317 4.317 4.412 -0.095 RESID 40 (D): H 8.600 8.600 8.561 0.039 RESID 41 (W): HA 4.099 4.099 4.446 -0.347 RESID 41 (W): H 7.478 7.478 7.390 0.088 RESID 42 (V): HA 3.369 3.369 3.666 -0.297 RESID 42 (V): H 8.353 8.353 7.720 0.633 RESID 43 (V): HA 3.478 3.478 3.413 0.065 RESID 43 (V): H 8.561 8.561 8.703 -0.142 RESID 44 (S): HA 3.958 3.958 4.071 -0.113 RESID 44 (S): H 7.797 7.797 7.612 0.185 RESID 45 (K): HA 3.716 3.716 4.041 -0.325 RESID 45 (K): H 8.027 8.027 7.124 0.903 RESID 46 (I): HA 3.266 3.266 3.907 -0.641 RESID 46 (I): H 8.172 8.172 7.774 0.398 RESID 47 (K): HA 3.505 3.505 3.803 -0.298 RESID 47 (K): H 8.265 8.265 7.597 0.668 RESID 48 (Q): HA 3.961 3.961 4.097 -0.136 RESID 48 (Q): H 7.551 7.551 8.093 -0.542 RESID 49 (I): HA 3.548 3.548 3.836 -0.288 RESID 49 (I): H 8.209 8.209 7.078 1.131 RESID 50 (L): HA 4.095 4.095 4.058 0.037 RESID 50 (L): H 7.914 7.914 7.602 0.312 RESID 51 (G): H 7.738 7.738 7.850 -0.112 RESID 52 (I): HA 3.942 3.942 4.254 -0.312 RESID 52 (I): H 8.177 8.177 7.818 0.359 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.288 RESID 4 (F): ----- -0.183 ----- ----- ----- 0.301 RESID 5 (L): ----- -0.185 ----- ----- ----- -0.797 RESID 6 (K): ----- -0.213 ----- ----- ----- -0.211 RESID 7 (V): ----- -0.381 ----- ----- ----- -0.644 RESID 8 (V): ----- -0.446 ----- ----- ----- -0.193 RESID 9 (Q): ----- -0.237 ----- ----- ----- 0.450 RESID 10 (L): ----- -0.058 ----- ----- ----- 0.342 RESID 11 (L): ----- 0.066 ----- ----- ----- 0.665 RESID 12 (A): ----- -0.119 ----- ----- ----- 0.521 RESID 13 (K): ----- -0.031 ----- ----- ----- -0.312 RESID 14 (Y): ----- 0.287 ----- ----- ----- 0.401 RESID 15 (G): ----- ----- ----- ----- ----- 0.848 RESID 16 (S): ----- -0.681 ----- ----- ----- -0.082 RESID 17 (K): ----- -0.202 ----- ----- ----- 0.236 RESID 18 (A): ----- -0.066 ----- ----- ----- -0.891 RESID 19 (V): ----- -0.251 ----- ----- ----- -0.719 RESID 20 (Q): ----- -0.157 ----- ----- ----- -0.161 RESID 21 (W): ----- -0.273 ----- ----- ----- 0.706 RESID 22 (A): ----- 0.183 ----- ----- ----- 0.575 RESID 23 (W): ----- -0.156 ----- ----- ----- 0.530 RESID 24 (A): ----- -0.125 ----- ----- ----- 0.302 RESID 25 (N): ----- 0.067 ----- ----- ----- -0.511 RESID 26 (K): ----- -0.364 ----- ----- ----- -0.567 RESID 27 (G): ----- ----- ----- ----- ----- -0.433 RESID 28 (K): ----- ----- ----- ----- ----- -0.504 RESID 29 (I): ----- 0.379 ----- ----- ----- -0.353 RESID 30 (L): ----- 0.005 ----- ----- ----- 0.448 RESID 31 (D): ----- -0.041 ----- ----- ----- -0.453 RESID 32 (W): ----- 0.105 ----- ----- ----- 0.972 RESID 33 (L): ----- 0.426 ----- ----- ----- 0.911 RESID 34 (N): ----- -0.018 ----- ----- ----- 1.232 RESID 35 (A): ----- -0.125 ----- ----- ----- 0.196 RESID 36 (G): ----- ----- ----- ----- ----- 0.475 RESID 37 (Q): ----- 0.232 ----- ----- ----- -0.030 RESID 38 (A): ----- -0.222 ----- ----- ----- 0.719 RESID 39 (I): ----- 0.002 ----- ----- ----- -0.034 RESID 40 (D): ----- -0.095 ----- ----- ----- 0.039 RESID 41 (W): ----- -0.347 ----- ----- ----- 0.088 RESID 42 (V): ----- -0.297 ----- ----- ----- 0.633 RESID 43 (V): ----- 0.065 ----- ----- ----- -0.142 RESID 44 (S): ----- -0.113 ----- ----- ----- 0.185 RESID 45 (K): ----- -0.325 ----- ----- ----- 0.903 RESID 46 (I): ----- -0.641 ----- ----- ----- 0.398 RESID 47 (K): ----- -0.298 ----- ----- ----- 0.668 RESID 48 (Q): ----- -0.136 ----- ----- ----- -0.542 RESID 49 (I): ----- -0.288 ----- ----- ----- 1.131 RESID 50 (L): ----- 0.037 ----- ----- ----- 0.312 RESID 51 (G): ----- ----- ----- ----- ----- -0.112 RESID 52 (I): ----- -0.312 ----- ----- ----- 0.359 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 55 Average Difference: 0.056 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 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: 0.547 ppm Count: 51 Average Difference: -0.159 +/- 0.528 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.803 -0.354 RESID 2 (A): H 8.777 8.777 8.676 0.101 RESID 3 (G): H 8.640 8.640 8.702 -0.062 RESID 4 (F): HA 4.047 4.047 4.236 -0.189 RESID 4 (F): H 8.309 8.309 8.039 0.270 RESID 5 (L): HA 3.912 3.912 3.778 0.134 RESID 5 (L): H 7.522 7.522 7.726 -0.204 RESID 6 (K): HA 3.960 3.960 4.121 -0.161 RESID 6 (K): H 7.552 7.552 7.260 0.292 RESID 7 (V): HA 3.447 3.447 3.851 -0.404 RESID 7 (V): H 7.549 7.549 8.361 -0.812 RESID 8 (V): HA 3.337 3.337 3.750 -0.413 RESID 8 (V): H 7.619 7.619 7.344 0.275 RESID 9 (Q): HA 3.903 3.903 4.075 -0.172 RESID 9 (Q): H 8.052 8.052 7.745 0.307 RESID 10 (L): HA 4.153 4.153 4.313 -0.160 RESID 10 (L): H 7.922 7.922 7.485 0.437 RESID 11 (L): HA 4.312 4.312 4.543 -0.231 RESID 11 (L): H 8.219 8.219 7.722 0.497 RESID 12 (A): HA 3.914 3.914 4.509 -0.595 RESID 12 (A): H 8.047 8.047 7.702 0.345 RESID 13 (K): HA 3.986 3.986 4.025 -0.039 RESID 13 (K): H 7.493 7.493 8.054 -0.561 RESID 14 (Y): HA 4.608 4.608 4.353 0.255 RESID 14 (Y): H 8.152 8.152 8.117 0.035 RESID 15 (G): H 8.450 8.450 7.239 1.211 RESID 16 (S): HA 4.087 4.087 4.659 -0.572 RESID 16 (S): H 8.447 8.447 8.478 -0.031 RESID 17 (K): HA 4.212 4.212 4.443 -0.231 RESID 17 (K): H 8.472 8.472 7.939 0.533 RESID 18 (A): HA 4.194 4.194 4.356 -0.162 RESID 18 (A): H 7.483 7.483 8.207 -0.724 RESID 19 (V): HA 3.625 3.625 3.910 -0.285 RESID 19 (V): H 7.332 7.332 7.938 -0.606 RESID 20 (Q): HA 4.145 4.145 4.269 -0.124 RESID 20 (Q): H 8.600 8.600 8.631 -0.031 RESID 21 (W): HA 4.030 4.030 4.261 -0.231 RESID 21 (W): H 8.327 8.327 7.857 0.470 RESID 22 (A): HA 3.986 3.986 3.795 0.191 RESID 22 (A): H 8.318 8.318 7.902 0.416 RESID 23 (W): HA 4.407 4.407 4.471 -0.064 RESID 23 (W): H 8.327 8.327 7.685 0.642 RESID 24 (A): HA 4.079 4.079 4.335 -0.256 RESID 24 (A): H 8.293 8.293 7.626 0.667 RESID 25 (N): HA 4.612 4.612 4.403 0.209 RESID 25 (N): H 7.596 7.596 7.980 -0.384 RESID 26 (K): HA 4.109 4.109 4.471 -0.362 RESID 26 (K): H 7.553 7.553 8.217 -0.664 RESID 27 (G): H 7.912 7.912 7.872 0.040 RESID 28 (K): H 7.400 7.400 8.359 -0.959 RESID 29 (I): HA 3.781 3.781 3.367 0.414 RESID 29 (I): H 7.261 7.261 7.633 -0.372 RESID 30 (L): HA 4.089 4.089 4.019 0.070 RESID 30 (L): H 8.592 8.592 7.816 0.776 RESID 31 (D): HA 4.470 4.470 4.494 -0.024 RESID 31 (D): H 7.846 7.846 8.041 -0.195 RESID 32 (W): HA 4.626 4.626 4.443 0.183 RESID 32 (W): H 8.162 8.162 7.260 0.902 RESID 33 (L): HA 4.380 4.380 4.134 0.246 RESID 33 (L): H 8.709 8.709 7.743 0.966 RESID 34 (N): HA 4.605 4.605 4.572 0.033 RESID 34 (N): H 9.055 9.055 8.000 1.055 RESID 35 (A): HA 4.408 4.408 4.469 -0.061 RESID 35 (A): H 7.859 7.859 7.242 0.617 RESID 36 (G): H 7.914 7.914 7.308 0.606 RESID 37 (Q): HA 4.154 4.154 4.340 -0.186 RESID 37 (Q): H 7.806 7.806 8.526 -0.720 RESID 38 (A): HA 4.368 4.368 4.779 -0.411 RESID 38 (A): H 8.269 8.269 8.107 0.162 RESID 39 (I): HA 3.708 3.708 4.293 -0.585 RESID 39 (I): H 8.617 8.617 8.192 0.425 RESID 40 (D): HA 4.317 4.317 4.370 -0.053 RESID 40 (D): H 8.600 8.600 8.778 -0.178 RESID 41 (W): HA 4.099 4.099 4.493 -0.394 RESID 41 (W): H 7.478 7.478 8.036 -0.558 RESID 42 (V): HA 3.369 3.369 3.665 -0.296 RESID 42 (V): H 8.353 8.353 7.579 0.774 RESID 43 (V): HA 3.478 3.478 3.604 -0.126 RESID 43 (V): H 8.561 8.561 8.698 -0.137 RESID 44 (S): HA 3.958 3.958 4.145 -0.187 RESID 44 (S): H 7.797 7.797 7.594 0.203 RESID 45 (K): HA 3.716 3.716 4.033 -0.317 RESID 45 (K): H 8.027 8.027 7.118 0.909 RESID 46 (I): HA 3.266 3.266 3.920 -0.653 RESID 46 (I): H 8.172 8.172 7.546 0.626 RESID 47 (K): HA 3.505 3.505 3.831 -0.326 RESID 47 (K): H 8.265 8.265 7.718 0.547 RESID 48 (Q): HA 3.961 3.961 4.158 -0.197 RESID 48 (Q): H 7.551 7.551 8.208 -0.657 RESID 49 (I): HA 3.548 3.548 3.914 -0.366 RESID 49 (I): H 8.209 8.209 7.277 0.932 RESID 50 (L): HA 4.095 4.095 4.167 -0.072 RESID 50 (L): H 7.914 7.914 7.531 0.383 RESID 51 (G): H 7.738 7.738 7.373 0.365 RESID 52 (I): HA 3.942 3.942 4.286 -0.344 RESID 52 (I): H 8.177 8.177 7.882 0.295 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.062 RESID 4 (F): ----- -0.189 ----- ----- ----- 0.270 RESID 5 (L): ----- 0.134 ----- ----- ----- -0.204 RESID 6 (K): ----- -0.161 ----- ----- ----- 0.292 RESID 7 (V): ----- -0.404 ----- ----- ----- -0.812 RESID 8 (V): ----- -0.413 ----- ----- ----- 0.275 RESID 9 (Q): ----- -0.172 ----- ----- ----- 0.307 RESID 10 (L): ----- -0.160 ----- ----- ----- 0.437 RESID 11 (L): ----- -0.231 ----- ----- ----- 0.497 RESID 12 (A): ----- -0.595 ----- ----- ----- 0.345 RESID 13 (K): ----- -0.039 ----- ----- ----- -0.561 RESID 14 (Y): ----- 0.255 ----- ----- ----- 0.035 RESID 15 (G): ----- ----- ----- ----- ----- 1.211 RESID 16 (S): ----- -0.572 ----- ----- ----- -0.031 RESID 17 (K): ----- -0.231 ----- ----- ----- 0.533 RESID 18 (A): ----- -0.162 ----- ----- ----- -0.724 RESID 19 (V): ----- -0.285 ----- ----- ----- -0.606 RESID 20 (Q): ----- -0.124 ----- ----- ----- -0.031 RESID 21 (W): ----- -0.231 ----- ----- ----- 0.470 RESID 22 (A): ----- 0.191 ----- ----- ----- 0.416 RESID 23 (W): ----- -0.064 ----- ----- ----- 0.642 RESID 24 (A): ----- -0.256 ----- ----- ----- 0.667 RESID 25 (N): ----- 0.209 ----- ----- ----- -0.384 RESID 26 (K): ----- -0.362 ----- ----- ----- -0.664 RESID 27 (G): ----- ----- ----- ----- ----- 0.040 RESID 28 (K): ----- ----- ----- ----- ----- -0.959 RESID 29 (I): ----- 0.414 ----- ----- ----- -0.372 RESID 30 (L): ----- 0.070 ----- ----- ----- 0.776 RESID 31 (D): ----- -0.024 ----- ----- ----- -0.195 RESID 32 (W): ----- 0.183 ----- ----- ----- 0.902 RESID 33 (L): ----- 0.246 ----- ----- ----- 0.966 RESID 34 (N): ----- 0.033 ----- ----- ----- 1.055 RESID 35 (A): ----- -0.061 ----- ----- ----- 0.617 RESID 36 (G): ----- ----- ----- ----- ----- 0.606 RESID 37 (Q): ----- -0.186 ----- ----- ----- -0.720 RESID 38 (A): ----- -0.411 ----- ----- ----- 0.162 RESID 39 (I): ----- -0.585 ----- ----- ----- 0.425 RESID 40 (D): ----- -0.053 ----- ----- ----- -0.178 RESID 41 (W): ----- -0.394 ----- ----- ----- -0.558 RESID 42 (V): ----- -0.296 ----- ----- ----- 0.774 RESID 43 (V): ----- -0.126 ----- ----- ----- -0.137 RESID 44 (S): ----- -0.187 ----- ----- ----- 0.203 RESID 45 (K): ----- -0.317 ----- ----- ----- 0.909 RESID 46 (I): ----- -0.653 ----- ----- ----- 0.626 RESID 47 (K): ----- -0.326 ----- ----- ----- 0.547 RESID 48 (Q): ----- -0.197 ----- ----- ----- -0.657 RESID 49 (I): ----- -0.366 ----- ----- ----- 0.932 RESID 50 (L): ----- -0.072 ----- ----- ----- 0.383 RESID 51 (G): ----- ----- ----- ----- ----- 0.365 RESID 52 (I): ----- -0.344 ----- ----- ----- 0.295 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 55 Average Difference: 0.115 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 51 Average Difference: -0.181 +/- 0.547 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.787 -0.338 RESID 2 (A): H 8.777 8.777 8.676 0.101 RESID 3 (G): H 8.640 8.640 8.550 0.090 RESID 4 (F): HA 4.047 4.047 4.181 -0.134 RESID 4 (F): H 8.309 8.309 8.071 0.238 RESID 5 (L): HA 3.912 3.912 3.923 -0.011 RESID 5 (L): H 7.522 7.522 7.730 -0.208 RESID 6 (K): HA 3.960 3.960 4.438 -0.478 RESID 6 (K): H 7.552 7.552 7.480 0.072 RESID 7 (V): HA 3.447 3.447 4.135 -0.688 RESID 7 (V): H 7.549 7.549 7.918 -0.369 RESID 8 (V): HA 3.337 3.337 4.062 -0.725 RESID 8 (V): H 7.619 7.619 6.957 0.662 RESID 9 (Q): HA 3.903 3.903 4.217 -0.314 RESID 9 (Q): H 8.052 8.052 7.685 0.367 RESID 10 (L): HA 4.153 4.153 4.228 -0.075 RESID 10 (L): H 7.922 7.922 7.795 0.127 RESID 11 (L): HA 4.312 4.312 4.411 -0.099 RESID 11 (L): H 8.219 8.219 7.491 0.728 RESID 12 (A): HA 3.914 3.914 4.038 -0.124 RESID 12 (A): H 8.047 8.047 7.447 0.600 RESID 13 (K): HA 3.986 3.986 4.023 -0.037 RESID 13 (K): H 7.493 7.493 7.577 -0.084 RESID 14 (Y): HA 4.608 4.608 4.265 0.343 RESID 14 (Y): H 8.152 8.152 7.487 0.665 RESID 15 (G): H 8.450 8.450 7.760 0.690 RESID 16 (S): HA 4.087 4.087 4.821 -0.734 RESID 16 (S): H 8.447 8.447 8.606 -0.159 RESID 17 (K): HA 4.212 4.212 4.435 -0.223 RESID 17 (K): H 8.472 8.472 8.116 0.356 RESID 18 (A): HA 4.194 4.194 4.214 -0.020 RESID 18 (A): H 7.483 7.483 8.534 -1.050 RESID 19 (V): HA 3.625 3.625 3.794 -0.169 RESID 19 (V): H 7.332 7.332 8.158 -0.826 RESID 20 (Q): HA 4.145 4.145 4.222 -0.077 RESID 20 (Q): H 8.600 8.600 8.527 0.073 RESID 21 (W): HA 4.030 4.030 4.247 -0.217 RESID 21 (W): H 8.327 8.327 7.800 0.527 RESID 22 (A): HA 3.986 3.986 3.753 0.233 RESID 22 (A): H 8.318 8.318 7.760 0.558 RESID 23 (W): HA 4.407 4.407 4.530 -0.123 RESID 23 (W): H 8.327 8.327 7.703 0.624 RESID 24 (A): HA 4.079 4.079 4.297 -0.218 RESID 24 (A): H 8.293 8.293 7.952 0.341 RESID 25 (N): HA 4.612 4.612 4.621 -0.009 RESID 25 (N): H 7.596 7.596 8.055 -0.459 RESID 26 (K): HA 4.109 4.109 4.440 -0.331 RESID 26 (K): H 7.553 7.553 8.454 -0.901 RESID 27 (G): H 7.912 7.912 8.005 -0.093 RESID 28 (K): H 7.400 7.400 8.291 -0.891 RESID 29 (I): HA 3.781 3.781 3.151 0.630 RESID 29 (I): H 7.261 7.261 7.791 -0.530 RESID 30 (L): HA 4.089 4.089 4.046 0.043 RESID 30 (L): H 8.592 8.592 7.930 0.662 RESID 31 (D): HA 4.470 4.470 4.498 -0.028 RESID 31 (D): H 7.846 7.846 7.465 0.381 RESID 32 (W): HA 4.626 4.626 4.567 0.059 RESID 32 (W): H 8.162 8.162 7.313 0.849 RESID 33 (L): HA 4.380 4.380 3.959 0.421 RESID 33 (L): H 8.709 8.709 7.697 1.012 RESID 34 (N): HA 4.605 4.605 4.731 -0.126 RESID 34 (N): H 9.055 9.055 7.900 1.155 RESID 35 (A): HA 4.408 4.408 4.638 -0.230 RESID 35 (A): H 7.859 7.859 8.276 -0.417 RESID 36 (G): H 7.914 7.914 7.426 0.488 RESID 37 (Q): HA 4.154 4.154 4.031 0.123 RESID 37 (Q): H 7.806 7.806 8.204 -0.398 RESID 38 (A): HA 4.368 4.368 4.603 -0.235 RESID 38 (A): H 8.269 8.269 8.049 0.220 RESID 39 (I): HA 3.708 3.708 4.428 -0.720 RESID 39 (I): H 8.617 8.617 8.157 0.460 RESID 40 (D): HA 4.317 4.317 4.436 -0.119 RESID 40 (D): H 8.600 8.600 8.494 0.106 RESID 41 (W): HA 4.099 4.099 4.429 -0.330 RESID 41 (W): H 7.478 7.478 8.165 -0.687 RESID 42 (V): HA 3.369 3.369 3.350 0.019 RESID 42 (V): H 8.353 8.353 7.611 0.742 RESID 43 (V): HA 3.478 3.478 3.691 -0.213 RESID 43 (V): H 8.561 8.561 8.461 0.100 RESID 44 (S): HA 3.958 3.958 4.009 -0.051 RESID 44 (S): H 7.797 7.797 7.578 0.219 RESID 45 (K): HA 3.716 3.716 4.085 -0.369 RESID 45 (K): H 8.027 8.027 7.092 0.935 RESID 46 (I): HA 3.266 3.266 3.842 -0.576 RESID 46 (I): H 8.172 8.172 7.881 0.291 RESID 47 (K): HA 3.505 3.505 3.832 -0.327 RESID 47 (K): H 8.265 8.265 7.598 0.667 RESID 48 (Q): HA 3.961 3.961 4.097 -0.136 RESID 48 (Q): H 7.551 7.551 7.876 -0.325 RESID 49 (I): HA 3.548 3.548 3.885 -0.337 RESID 49 (I): H 8.209 8.209 7.115 1.094 RESID 50 (L): HA 4.095 4.095 4.132 -0.037 RESID 50 (L): H 7.914 7.914 7.402 0.512 RESID 51 (G): H 7.738 7.738 7.758 -0.020 RESID 52 (I): HA 3.942 3.942 4.107 -0.165 RESID 52 (I): H 8.177 8.177 7.829 0.348 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.090 RESID 4 (F): ----- -0.134 ----- ----- ----- 0.238 RESID 5 (L): ----- -0.011 ----- ----- ----- -0.208 RESID 6 (K): ----- -0.478 ----- ----- ----- 0.072 RESID 7 (V): ----- -0.688 ----- ----- ----- -0.369 RESID 8 (V): ----- -0.725 ----- ----- ----- 0.662 RESID 9 (Q): ----- -0.314 ----- ----- ----- 0.367 RESID 10 (L): ----- -0.075 ----- ----- ----- 0.127 RESID 11 (L): ----- -0.099 ----- ----- ----- 0.728 RESID 12 (A): ----- -0.124 ----- ----- ----- 0.600 RESID 13 (K): ----- -0.037 ----- ----- ----- -0.084 RESID 14 (Y): ----- 0.343 ----- ----- ----- 0.665 RESID 15 (G): ----- ----- ----- ----- ----- 0.690 RESID 16 (S): ----- -0.734 ----- ----- ----- -0.159 RESID 17 (K): ----- -0.223 ----- ----- ----- 0.356 RESID 18 (A): ----- -0.020 ----- ----- ----- -1.050 RESID 19 (V): ----- -0.169 ----- ----- ----- -0.826 RESID 20 (Q): ----- -0.077 ----- ----- ----- 0.073 RESID 21 (W): ----- -0.217 ----- ----- ----- 0.527 RESID 22 (A): ----- 0.233 ----- ----- ----- 0.558 RESID 23 (W): ----- -0.123 ----- ----- ----- 0.624 RESID 24 (A): ----- -0.218 ----- ----- ----- 0.341 RESID 25 (N): ----- -0.009 ----- ----- ----- -0.459 RESID 26 (K): ----- -0.331 ----- ----- ----- -0.901 RESID 27 (G): ----- ----- ----- ----- ----- -0.093 RESID 28 (K): ----- ----- ----- ----- ----- -0.891 RESID 29 (I): ----- 0.630 ----- ----- ----- -0.530 RESID 30 (L): ----- 0.043 ----- ----- ----- 0.662 RESID 31 (D): ----- -0.028 ----- ----- ----- 0.381 RESID 32 (W): ----- 0.059 ----- ----- ----- 0.849 RESID 33 (L): ----- 0.421 ----- ----- ----- 1.012 RESID 34 (N): ----- -0.126 ----- ----- ----- 1.155 RESID 35 (A): ----- -0.230 ----- ----- ----- -0.417 RESID 36 (G): ----- ----- ----- ----- ----- 0.488 RESID 37 (Q): ----- 0.123 ----- ----- ----- -0.398 RESID 38 (A): ----- -0.235 ----- ----- ----- 0.220 RESID 39 (I): ----- -0.720 ----- ----- ----- 0.460 RESID 40 (D): ----- -0.119 ----- ----- ----- 0.106 RESID 41 (W): ----- -0.330 ----- ----- ----- -0.687 RESID 42 (V): ----- 0.019 ----- ----- ----- 0.742 RESID 43 (V): ----- -0.213 ----- ----- ----- 0.100 RESID 44 (S): ----- -0.051 ----- ----- ----- 0.219 RESID 45 (K): ----- -0.369 ----- ----- ----- 0.935 RESID 46 (I): ----- -0.576 ----- ----- ----- 0.291 RESID 47 (K): ----- -0.327 ----- ----- ----- 0.667 RESID 48 (Q): ----- -0.136 ----- ----- ----- -0.325 RESID 49 (I): ----- -0.337 ----- ----- ----- 1.094 RESID 50 (L): ----- -0.037 ----- ----- ----- 0.512 RESID 51 (G): ----- ----- ----- ----- ----- -0.020 RESID 52 (I): ----- -0.165 ----- ----- ----- 0.348 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 55 Average Difference: 0.109 +/- 0.297 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: 51 Average Difference: -0.189 +/- 0.541 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 5.011 -0.562 RESID 2 (A): H 8.777 8.777 8.616 0.161 RESID 3 (G): H 8.640 8.640 8.559 0.081 RESID 4 (F): HA 4.047 4.047 4.133 -0.086 RESID 4 (F): H 8.309 8.309 8.110 0.199 RESID 5 (L): HA 3.912 3.912 3.813 0.099 RESID 5 (L): H 7.522 7.522 8.383 -0.861 RESID 6 (K): HA 3.960 3.960 4.098 -0.138 RESID 6 (K): H 7.552 7.552 7.263 0.289 RESID 7 (V): HA 3.447 3.447 3.907 -0.460 RESID 7 (V): H 7.549 7.549 8.257 -0.708 RESID 8 (V): HA 3.337 3.337 3.659 -0.322 RESID 8 (V): H 7.619 7.619 8.159 -0.540 RESID 9 (Q): HA 3.903 3.903 4.117 -0.214 RESID 9 (Q): H 8.052 8.052 7.479 0.573 RESID 10 (L): HA 4.153 4.153 4.225 -0.072 RESID 10 (L): H 7.922 7.922 7.740 0.182 RESID 11 (L): HA 4.312 4.312 4.277 0.035 RESID 11 (L): H 8.219 8.219 7.435 0.784 RESID 12 (A): HA 3.914 3.914 4.189 -0.276 RESID 12 (A): H 8.047 8.047 7.771 0.276 RESID 13 (K): HA 3.986 3.986 4.015 -0.029 RESID 13 (K): H 7.493 7.493 8.026 -0.533 RESID 14 (Y): HA 4.608 4.608 4.184 0.424 RESID 14 (Y): H 8.152 8.152 7.785 0.367 RESID 15 (G): H 8.450 8.450 7.745 0.705 RESID 16 (S): HA 4.087 4.087 4.077 0.010 RESID 16 (S): H 8.447 8.447 8.288 0.159 RESID 17 (K): HA 4.212 4.212 4.318 -0.106 RESID 17 (K): H 8.472 8.472 8.171 0.301 RESID 18 (A): HA 4.194 4.194 4.068 0.126 RESID 18 (A): H 7.483 7.483 8.517 -1.034 RESID 19 (V): HA 3.625 3.625 3.801 -0.176 RESID 19 (V): H 7.332 7.332 8.084 -0.752 RESID 20 (Q): HA 4.145 4.145 4.151 -0.006 RESID 20 (Q): H 8.600 8.600 7.892 0.708 RESID 21 (W): HA 4.030 4.030 4.295 -0.265 RESID 21 (W): H 8.327 8.327 7.726 0.601 RESID 22 (A): HA 3.986 3.986 3.796 0.190 RESID 22 (A): H 8.318 8.318 7.732 0.586 RESID 23 (W): HA 4.407 4.407 4.554 -0.147 RESID 23 (W): H 8.327 8.327 7.688 0.639 RESID 24 (A): HA 4.079 4.079 4.227 -0.148 RESID 24 (A): H 8.293 8.293 8.158 0.135 RESID 25 (N): HA 4.612 4.612 4.329 0.283 RESID 25 (N): H 7.596 7.596 7.924 -0.328 RESID 26 (K): HA 4.109 4.109 4.418 -0.309 RESID 26 (K): H 7.553 7.553 7.774 -0.221 RESID 27 (G): H 7.912 7.912 8.655 -0.743 RESID 28 (K): H 7.400 7.400 7.509 -0.109 RESID 29 (I): HA 3.781 3.781 3.307 0.474 RESID 29 (I): H 7.261 7.261 7.825 -0.564 RESID 30 (L): HA 4.089 4.089 4.028 0.061 RESID 30 (L): H 8.592 8.592 7.962 0.630 RESID 31 (D): HA 4.470 4.470 4.466 0.004 RESID 31 (D): H 7.846 7.846 7.260 0.586 RESID 32 (W): HA 4.626 4.626 4.448 0.178 RESID 32 (W): H 8.162 8.162 7.138 1.024 RESID 33 (L): HA 4.380 4.380 4.168 0.212 RESID 33 (L): H 8.709 8.709 7.680 1.029 RESID 34 (N): HA 4.605 4.605 4.574 0.031 RESID 34 (N): H 9.055 9.055 7.450 1.605 RESID 35 (A): HA 4.408 4.408 4.208 0.200 RESID 35 (A): H 7.859 7.859 7.926 -0.067 RESID 36 (G): H 7.914 7.914 7.825 0.089 RESID 37 (Q): HA 4.154 4.154 4.241 -0.087 RESID 37 (Q): H 7.806 7.806 8.699 -0.893 RESID 38 (A): HA 4.368 4.368 4.663 -0.295 RESID 38 (A): H 8.269 8.269 8.399 -0.130 RESID 39 (I): HA 3.708 3.708 3.716 -0.008 RESID 39 (I): H 8.617 8.617 8.434 0.183 RESID 40 (D): HA 4.317 4.317 4.371 -0.054 RESID 40 (D): H 8.600 8.600 8.682 -0.082 RESID 41 (W): HA 4.099 4.099 4.523 -0.424 RESID 41 (W): H 7.478 7.478 7.457 0.021 RESID 42 (V): HA 3.369 3.369 3.678 -0.309 RESID 42 (V): H 8.353 8.353 7.826 0.527 RESID 43 (V): HA 3.478 3.478 3.762 -0.284 RESID 43 (V): H 8.561 8.561 8.625 -0.064 RESID 44 (S): HA 3.958 3.958 4.116 -0.158 RESID 44 (S): H 7.797 7.797 7.522 0.275 RESID 45 (K): HA 3.716 3.716 4.105 -0.389 RESID 45 (K): H 8.027 8.027 7.137 0.890 RESID 46 (I): HA 3.266 3.266 3.982 -0.716 RESID 46 (I): H 8.172 8.172 7.764 0.408 RESID 47 (K): HA 3.505 3.505 4.147 -0.642 RESID 47 (K): H 8.265 8.265 7.586 0.679 RESID 48 (Q): HA 3.961 3.961 4.236 -0.275 RESID 48 (Q): H 7.551 7.551 7.837 -0.286 RESID 49 (I): HA 3.548 3.548 3.866 -0.318 RESID 49 (I): H 8.209 8.209 7.423 0.786 RESID 50 (L): HA 4.095 4.095 4.242 -0.147 RESID 50 (L): H 7.914 7.914 7.632 0.282 RESID 51 (G): H 7.738 7.738 7.728 0.010 RESID 52 (I): HA 3.942 3.942 4.135 -0.193 RESID 52 (I): H 8.177 8.177 8.061 0.116 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.081 RESID 4 (F): ----- -0.086 ----- ----- ----- 0.199 RESID 5 (L): ----- 0.099 ----- ----- ----- -0.861 RESID 6 (K): ----- -0.138 ----- ----- ----- 0.289 RESID 7 (V): ----- -0.460 ----- ----- ----- -0.708 RESID 8 (V): ----- -0.322 ----- ----- ----- -0.540 RESID 9 (Q): ----- -0.214 ----- ----- ----- 0.573 RESID 10 (L): ----- -0.072 ----- ----- ----- 0.182 RESID 11 (L): ----- 0.035 ----- ----- ----- 0.784 RESID 12 (A): ----- -0.276 ----- ----- ----- 0.276 RESID 13 (K): ----- -0.029 ----- ----- ----- -0.533 RESID 14 (Y): ----- 0.424 ----- ----- ----- 0.367 RESID 15 (G): ----- ----- ----- ----- ----- 0.705 RESID 16 (S): ----- 0.010 ----- ----- ----- 0.159 RESID 17 (K): ----- -0.106 ----- ----- ----- 0.301 RESID 18 (A): ----- 0.126 ----- ----- ----- -1.034 RESID 19 (V): ----- -0.176 ----- ----- ----- -0.752 RESID 20 (Q): ----- -0.006 ----- ----- ----- 0.708 RESID 21 (W): ----- -0.265 ----- ----- ----- 0.601 RESID 22 (A): ----- 0.190 ----- ----- ----- 0.586 RESID 23 (W): ----- -0.147 ----- ----- ----- 0.639 RESID 24 (A): ----- -0.148 ----- ----- ----- 0.135 RESID 25 (N): ----- 0.283 ----- ----- ----- -0.328 RESID 26 (K): ----- -0.309 ----- ----- ----- -0.221 RESID 27 (G): ----- ----- ----- ----- ----- -0.743 RESID 28 (K): ----- ----- ----- ----- ----- -0.109 RESID 29 (I): ----- 0.474 ----- ----- ----- -0.564 RESID 30 (L): ----- 0.061 ----- ----- ----- 0.630 RESID 31 (D): ----- 0.004 ----- ----- ----- 0.586 RESID 32 (W): ----- 0.178 ----- ----- ----- 1.024 RESID 33 (L): ----- 0.212 ----- ----- ----- 1.029 RESID 34 (N): ----- 0.031 ----- ----- ----- 1.605 RESID 35 (A): ----- 0.200 ----- ----- ----- -0.067 RESID 36 (G): ----- ----- ----- ----- ----- 0.089 RESID 37 (Q): ----- -0.087 ----- ----- ----- -0.893 RESID 38 (A): ----- -0.295 ----- ----- ----- -0.130 RESID 39 (I): ----- -0.008 ----- ----- ----- 0.183 RESID 40 (D): ----- -0.054 ----- ----- ----- -0.082 RESID 41 (W): ----- -0.424 ----- ----- ----- 0.021 RESID 42 (V): ----- -0.309 ----- ----- ----- 0.527 RESID 43 (V): ----- -0.284 ----- ----- ----- -0.064 RESID 44 (S): ----- -0.158 ----- ----- ----- 0.275 RESID 45 (K): ----- -0.389 ----- ----- ----- 0.890 RESID 46 (I): ----- -0.716 ----- ----- ----- 0.408 RESID 47 (K): ----- -0.642 ----- ----- ----- 0.679 RESID 48 (Q): ----- -0.275 ----- ----- ----- -0.286 RESID 49 (I): ----- -0.318 ----- ----- ----- 0.786 RESID 50 (L): ----- -0.147 ----- ----- ----- 0.282 RESID 51 (G): ----- ----- ----- ----- ----- 0.010 RESID 52 (I): ----- -0.193 ----- ----- ----- 0.116 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 55 Average Difference: 0.074 +/- 0.284 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: 0.576 ppm Count: 51 Average Difference: -0.156 +/- 0.560 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.776 -0.327 RESID 2 (A): H 8.777 8.777 8.700 0.077 RESID 3 (G): H 8.640 8.640 8.233 0.407 RESID 4 (F): HA 4.047 4.047 4.093 -0.046 RESID 4 (F): H 8.309 8.309 7.919 0.390 RESID 5 (L): HA 3.912 3.912 3.726 0.186 RESID 5 (L): H 7.522 7.522 8.310 -0.788 RESID 6 (K): HA 3.960 3.960 4.162 -0.202 RESID 6 (K): H 7.552 7.552 7.506 0.046 RESID 7 (V): HA 3.447 3.447 4.117 -0.670 RESID 7 (V): H 7.549 7.549 7.954 -0.405 RESID 8 (V): HA 3.337 3.337 3.764 -0.427 RESID 8 (V): H 7.619 7.619 7.944 -0.325 RESID 9 (Q): HA 3.903 3.903 4.185 -0.282 RESID 9 (Q): H 8.052 8.052 7.671 0.381 RESID 10 (L): HA 4.153 4.153 4.244 -0.091 RESID 10 (L): H 7.922 7.922 8.027 -0.105 RESID 11 (L): HA 4.312 4.312 4.434 -0.122 RESID 11 (L): H 8.219 8.219 7.560 0.659 RESID 12 (A): HA 3.914 3.914 3.944 -0.030 RESID 12 (A): H 8.047 8.047 7.565 0.482 RESID 13 (K): HA 3.986 3.986 3.992 -0.006 RESID 13 (K): H 7.493 7.493 8.080 -0.587 RESID 14 (Y): HA 4.608 4.608 4.319 0.289 RESID 14 (Y): H 8.152 8.152 7.363 0.789 RESID 15 (G): H 8.450 8.450 8.097 0.353 RESID 16 (S): HA 4.087 4.087 4.061 0.026 RESID 16 (S): H 8.447 8.447 8.720 -0.273 RESID 17 (K): HA 4.212 4.212 4.270 -0.058 RESID 17 (K): H 8.472 8.472 8.110 0.362 RESID 18 (A): HA 4.194 4.194 4.333 -0.139 RESID 18 (A): H 7.483 7.483 7.654 -0.171 RESID 19 (V): HA 3.625 3.625 3.779 -0.154 RESID 19 (V): H 7.332 7.332 7.742 -0.410 RESID 20 (Q): HA 4.145 4.145 4.191 -0.046 RESID 20 (Q): H 8.600 8.600 7.787 0.813 RESID 21 (W): HA 4.030 4.030 4.248 -0.218 RESID 21 (W): H 8.327 8.327 7.958 0.369 RESID 22 (A): HA 3.986 3.986 3.692 0.294 RESID 22 (A): H 8.318 8.318 7.653 0.665 RESID 23 (W): HA 4.407 4.407 4.550 -0.143 RESID 23 (W): H 8.327 8.327 7.707 0.620 RESID 24 (A): HA 4.079 4.079 4.220 -0.141 RESID 24 (A): H 8.293 8.293 7.732 0.561 RESID 25 (N): HA 4.612 4.612 4.479 0.133 RESID 25 (N): H 7.596 7.596 7.727 -0.131 RESID 26 (K): HA 4.109 4.109 4.396 -0.287 RESID 26 (K): H 7.553 7.553 8.377 -0.824 RESID 27 (G): H 7.912 7.912 7.971 -0.059 RESID 28 (K): H 7.400 7.400 7.736 -0.336 RESID 29 (I): HA 3.781 3.781 3.317 0.465 RESID 29 (I): H 7.261 7.261 7.715 -0.454 RESID 30 (L): HA 4.089 4.089 4.046 0.043 RESID 30 (L): H 8.592 8.592 8.094 0.498 RESID 31 (D): HA 4.470 4.470 4.521 -0.051 RESID 31 (D): H 7.846 7.846 8.495 -0.649 RESID 32 (W): HA 4.626 4.626 4.567 0.059 RESID 32 (W): H 8.162 8.162 7.354 0.808 RESID 33 (L): HA 4.380 4.380 4.017 0.363 RESID 33 (L): H 8.709 8.709 7.776 0.933 RESID 34 (N): HA 4.605 4.605 4.596 0.009 RESID 34 (N): H 9.055 9.055 7.858 1.197 RESID 35 (A): HA 4.408 4.408 4.492 -0.084 RESID 35 (A): H 7.859 7.859 7.720 0.139 RESID 36 (G): H 7.914 7.914 7.431 0.483 RESID 37 (Q): HA 4.154 4.154 4.247 -0.093 RESID 37 (Q): H 7.806 7.806 8.407 -0.601 RESID 38 (A): HA 4.368 4.368 4.785 -0.417 RESID 38 (A): H 8.269 8.269 8.158 0.111 RESID 39 (I): HA 3.708 3.708 3.659 0.049 RESID 39 (I): H 8.617 8.617 8.666 -0.049 RESID 40 (D): HA 4.317 4.317 4.386 -0.069 RESID 40 (D): H 8.600 8.600 8.804 -0.204 RESID 41 (W): HA 4.099 4.099 4.405 -0.306 RESID 41 (W): H 7.478 7.478 7.448 0.030 RESID 42 (V): HA 3.369 3.369 3.300 0.069 RESID 42 (V): H 8.353 8.353 7.723 0.630 RESID 43 (V): HA 3.478 3.478 3.408 0.070 RESID 43 (V): H 8.561 8.561 8.612 -0.051 RESID 44 (S): HA 3.958 3.958 4.070 -0.112 RESID 44 (S): H 7.797 7.797 7.665 0.132 RESID 45 (K): HA 3.716 3.716 4.319 -0.603 RESID 45 (K): H 8.027 8.027 7.388 0.639 RESID 46 (I): HA 3.266 3.266 4.004 -0.738 RESID 46 (I): H 8.172 8.172 7.893 0.279 RESID 47 (K): HA 3.505 3.505 3.897 -0.392 RESID 47 (K): H 8.265 8.265 7.714 0.551 RESID 48 (Q): HA 3.961 3.961 4.131 -0.170 RESID 48 (Q): H 7.551 7.551 8.194 -0.643 RESID 49 (I): HA 3.548 3.548 3.893 -0.345 RESID 49 (I): H 8.209 8.209 7.117 1.092 RESID 50 (L): HA 4.095 4.095 4.341 -0.246 RESID 50 (L): H 7.914 7.914 7.573 0.341 RESID 51 (G): H 7.738 7.738 7.361 0.377 RESID 52 (I): HA 3.942 3.942 3.997 -0.055 RESID 52 (I): H 8.177 8.177 8.003 0.174 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.407 RESID 4 (F): ----- -0.046 ----- ----- ----- 0.390 RESID 5 (L): ----- 0.186 ----- ----- ----- -0.788 RESID 6 (K): ----- -0.202 ----- ----- ----- 0.046 RESID 7 (V): ----- -0.670 ----- ----- ----- -0.405 RESID 8 (V): ----- -0.427 ----- ----- ----- -0.325 RESID 9 (Q): ----- -0.282 ----- ----- ----- 0.381 RESID 10 (L): ----- -0.091 ----- ----- ----- -0.105 RESID 11 (L): ----- -0.122 ----- ----- ----- 0.659 RESID 12 (A): ----- -0.030 ----- ----- ----- 0.482 RESID 13 (K): ----- -0.006 ----- ----- ----- -0.587 RESID 14 (Y): ----- 0.289 ----- ----- ----- 0.789 RESID 15 (G): ----- ----- ----- ----- ----- 0.353 RESID 16 (S): ----- 0.026 ----- ----- ----- -0.273 RESID 17 (K): ----- -0.058 ----- ----- ----- 0.362 RESID 18 (A): ----- -0.139 ----- ----- ----- -0.171 RESID 19 (V): ----- -0.154 ----- ----- ----- -0.410 RESID 20 (Q): ----- -0.046 ----- ----- ----- 0.813 RESID 21 (W): ----- -0.218 ----- ----- ----- 0.369 RESID 22 (A): ----- 0.294 ----- ----- ----- 0.665 RESID 23 (W): ----- -0.143 ----- ----- ----- 0.620 RESID 24 (A): ----- -0.141 ----- ----- ----- 0.561 RESID 25 (N): ----- 0.133 ----- ----- ----- -0.131 RESID 26 (K): ----- -0.287 ----- ----- ----- -0.824 RESID 27 (G): ----- ----- ----- ----- ----- -0.059 RESID 28 (K): ----- ----- ----- ----- ----- -0.336 RESID 29 (I): ----- 0.465 ----- ----- ----- -0.454 RESID 30 (L): ----- 0.043 ----- ----- ----- 0.498 RESID 31 (D): ----- -0.051 ----- ----- ----- -0.649 RESID 32 (W): ----- 0.059 ----- ----- ----- 0.808 RESID 33 (L): ----- 0.363 ----- ----- ----- 0.933 RESID 34 (N): ----- 0.009 ----- ----- ----- 1.197 RESID 35 (A): ----- -0.084 ----- ----- ----- 0.139 RESID 36 (G): ----- ----- ----- ----- ----- 0.483 RESID 37 (Q): ----- -0.093 ----- ----- ----- -0.601 RESID 38 (A): ----- -0.417 ----- ----- ----- 0.111 RESID 39 (I): ----- 0.049 ----- ----- ----- -0.049 RESID 40 (D): ----- -0.069 ----- ----- ----- -0.204 RESID 41 (W): ----- -0.306 ----- ----- ----- 0.030 RESID 42 (V): ----- 0.069 ----- ----- ----- 0.630 RESID 43 (V): ----- 0.070 ----- ----- ----- -0.051 RESID 44 (S): ----- -0.112 ----- ----- ----- 0.132 RESID 45 (K): ----- -0.603 ----- ----- ----- 0.639 RESID 46 (I): ----- -0.738 ----- ----- ----- 0.279 RESID 47 (K): ----- -0.392 ----- ----- ----- 0.551 RESID 48 (Q): ----- -0.170 ----- ----- ----- -0.643 RESID 49 (I): ----- -0.345 ----- ----- ----- 1.092 RESID 50 (L): ----- -0.246 ----- ----- ----- 0.341 RESID 51 (G): ----- ----- ----- ----- ----- 0.377 RESID 52 (I): ----- -0.055 ----- ----- ----- 0.174 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 55 Average Difference: 0.077 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 51 Average Difference: -0.163 +/- 0.501 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.558 -0.109 RESID 2 (A): H 8.777 8.777 8.691 0.086 RESID 3 (G): H 8.640 8.640 8.441 0.199 RESID 4 (F): HA 4.047 4.047 4.240 -0.193 RESID 4 (F): H 8.309 8.309 8.156 0.153 RESID 5 (L): HA 3.912 3.912 4.024 -0.112 RESID 5 (L): H 7.522 7.522 7.700 -0.178 RESID 6 (K): HA 3.960 3.960 4.169 -0.209 RESID 6 (K): H 7.552 7.552 7.370 0.182 RESID 7 (V): HA 3.447 3.447 4.199 -0.752 RESID 7 (V): H 7.549 7.549 7.703 -0.154 RESID 8 (V): HA 3.337 3.337 3.972 -0.635 RESID 8 (V): H 7.619 7.619 7.058 0.561 RESID 9 (Q): HA 3.903 3.903 4.098 -0.195 RESID 9 (Q): H 8.052 8.052 7.636 0.416 RESID 10 (L): HA 4.153 4.153 4.325 -0.172 RESID 10 (L): H 7.922 7.922 8.020 -0.098 RESID 11 (L): HA 4.312 4.312 4.512 -0.200 RESID 11 (L): H 8.219 8.219 7.744 0.475 RESID 12 (A): HA 3.914 3.914 4.633 -0.719 RESID 12 (A): H 8.047 8.047 7.616 0.431 RESID 13 (K): HA 3.986 3.986 3.991 -0.005 RESID 13 (K): H 7.493 7.493 8.010 -0.517 RESID 14 (Y): HA 4.608 4.608 4.376 0.232 RESID 14 (Y): H 8.152 8.152 8.063 0.089 RESID 15 (G): H 8.450 8.450 8.046 0.404 RESID 16 (S): HA 4.087 4.087 4.807 -0.720 RESID 16 (S): H 8.447 8.447 8.466 -0.019 RESID 17 (K): HA 4.212 4.212 4.569 -0.357 RESID 17 (K): H 8.472 8.472 7.939 0.533 RESID 18 (A): HA 4.194 4.194 4.256 -0.062 RESID 18 (A): H 7.483 7.483 8.283 -0.800 RESID 19 (V): HA 3.625 3.625 3.932 -0.307 RESID 19 (V): H 7.332 7.332 8.229 -0.897 RESID 20 (Q): HA 4.145 4.145 4.292 -0.147 RESID 20 (Q): H 8.600 8.600 7.600 1.000 RESID 21 (W): HA 4.030 4.030 4.237 -0.207 RESID 21 (W): H 8.327 8.327 7.766 0.561 RESID 22 (A): HA 3.986 3.986 3.714 0.272 RESID 22 (A): H 8.318 8.318 7.854 0.464 RESID 23 (W): HA 4.407 4.407 4.522 -0.115 RESID 23 (W): H 8.327 8.327 7.599 0.728 RESID 24 (A): HA 4.079 4.079 4.324 -0.245 RESID 24 (A): H 8.293 8.293 7.922 0.371 RESID 25 (N): HA 4.612 4.612 4.538 0.074 RESID 25 (N): H 7.596 7.596 8.032 -0.436 RESID 26 (K): HA 4.109 4.109 4.479 -0.370 RESID 26 (K): H 7.553 7.553 7.996 -0.443 RESID 27 (G): H 7.912 7.912 7.692 0.220 RESID 28 (K): H 7.400 7.400 8.083 -0.683 RESID 29 (I): HA 3.781 3.781 3.197 0.584 RESID 29 (I): H 7.261 7.261 7.388 -0.127 RESID 30 (L): HA 4.089 4.089 4.035 0.054 RESID 30 (L): H 8.592 8.592 7.684 0.908 RESID 31 (D): HA 4.470 4.470 4.497 -0.027 RESID 31 (D): H 7.846 7.846 7.344 0.502 RESID 32 (W): HA 4.626 4.626 4.600 0.026 RESID 32 (W): H 8.162 8.162 7.195 0.967 RESID 33 (L): HA 4.380 4.380 4.042 0.338 RESID 33 (L): H 8.709 8.709 7.555 1.154 RESID 34 (N): HA 4.605 4.605 4.544 0.061 RESID 34 (N): H 9.055 9.055 7.731 1.324 RESID 35 (A): HA 4.408 4.408 4.434 -0.026 RESID 35 (A): H 7.859 7.859 7.847 0.012 RESID 36 (G): H 7.914 7.914 7.317 0.597 RESID 37 (Q): HA 4.154 4.154 4.338 -0.184 RESID 37 (Q): H 7.806 7.806 8.339 -0.533 RESID 38 (A): HA 4.368 4.368 4.613 -0.245 RESID 38 (A): H 8.269 8.269 7.249 1.020 RESID 39 (I): HA 3.708 3.708 3.573 0.135 RESID 39 (I): H 8.617 8.617 9.022 -0.405 RESID 40 (D): HA 4.317 4.317 4.350 -0.033 RESID 40 (D): H 8.600 8.600 8.812 -0.212 RESID 41 (W): HA 4.099 4.099 4.402 -0.303 RESID 41 (W): H 7.478 7.478 7.222 0.256 RESID 42 (V): HA 3.369 3.369 3.541 -0.172 RESID 42 (V): H 8.353 8.353 7.859 0.494 RESID 43 (V): HA 3.478 3.478 3.532 -0.054 RESID 43 (V): H 8.561 8.561 8.712 -0.151 RESID 44 (S): HA 3.958 3.958 4.109 -0.151 RESID 44 (S): H 7.797 7.797 7.786 0.011 RESID 45 (K): HA 3.716 3.716 4.052 -0.336 RESID 45 (K): H 8.027 8.027 7.141 0.886 RESID 46 (I): HA 3.266 3.266 3.987 -0.721 RESID 46 (I): H 8.172 8.172 7.760 0.412 RESID 47 (K): HA 3.505 3.505 3.915 -0.410 RESID 47 (K): H 8.265 8.265 7.808 0.457 RESID 48 (Q): HA 3.961 3.961 4.080 -0.119 RESID 48 (Q): H 7.551 7.551 7.973 -0.422 RESID 49 (I): HA 3.548 3.548 3.969 -0.421 RESID 49 (I): H 8.209 8.209 7.136 1.073 RESID 50 (L): HA 4.095 4.095 4.247 -0.152 RESID 50 (L): H 7.914 7.914 7.397 0.517 RESID 51 (G): H 7.738 7.738 7.346 0.392 RESID 52 (I): HA 3.942 3.942 4.339 -0.397 RESID 52 (I): H 8.177 8.177 7.958 0.219 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.199 RESID 4 (F): ----- -0.193 ----- ----- ----- 0.153 RESID 5 (L): ----- -0.112 ----- ----- ----- -0.178 RESID 6 (K): ----- -0.209 ----- ----- ----- 0.182 RESID 7 (V): ----- -0.752 ----- ----- ----- -0.154 RESID 8 (V): ----- -0.635 ----- ----- ----- 0.561 RESID 9 (Q): ----- -0.195 ----- ----- ----- 0.416 RESID 10 (L): ----- -0.172 ----- ----- ----- -0.098 RESID 11 (L): ----- -0.200 ----- ----- ----- 0.475 RESID 12 (A): ----- -0.719 ----- ----- ----- 0.431 RESID 13 (K): ----- -0.005 ----- ----- ----- -0.517 RESID 14 (Y): ----- 0.232 ----- ----- ----- 0.089 RESID 15 (G): ----- ----- ----- ----- ----- 0.404 RESID 16 (S): ----- -0.720 ----- ----- ----- -0.019 RESID 17 (K): ----- -0.357 ----- ----- ----- 0.533 RESID 18 (A): ----- -0.062 ----- ----- ----- -0.800 RESID 19 (V): ----- -0.307 ----- ----- ----- -0.897 RESID 20 (Q): ----- -0.147 ----- ----- ----- 1.000 RESID 21 (W): ----- -0.207 ----- ----- ----- 0.561 RESID 22 (A): ----- 0.272 ----- ----- ----- 0.464 RESID 23 (W): ----- -0.115 ----- ----- ----- 0.728 RESID 24 (A): ----- -0.245 ----- ----- ----- 0.371 RESID 25 (N): ----- 0.074 ----- ----- ----- -0.436 RESID 26 (K): ----- -0.370 ----- ----- ----- -0.443 RESID 27 (G): ----- ----- ----- ----- ----- 0.220 RESID 28 (K): ----- ----- ----- ----- ----- -0.683 RESID 29 (I): ----- 0.584 ----- ----- ----- -0.127 RESID 30 (L): ----- 0.054 ----- ----- ----- 0.908 RESID 31 (D): ----- -0.027 ----- ----- ----- 0.502 RESID 32 (W): ----- 0.026 ----- ----- ----- 0.967 RESID 33 (L): ----- 0.338 ----- ----- ----- 1.154 RESID 34 (N): ----- 0.061 ----- ----- ----- 1.324 RESID 35 (A): ----- -0.026 ----- ----- ----- 0.012 RESID 36 (G): ----- ----- ----- ----- ----- 0.597 RESID 37 (Q): ----- -0.184 ----- ----- ----- -0.533 RESID 38 (A): ----- -0.245 ----- ----- ----- 1.020 RESID 39 (I): ----- 0.135 ----- ----- ----- -0.405 RESID 40 (D): ----- -0.033 ----- ----- ----- -0.212 RESID 41 (W): ----- -0.303 ----- ----- ----- 0.256 RESID 42 (V): ----- -0.172 ----- ----- ----- 0.494 RESID 43 (V): ----- -0.054 ----- ----- ----- -0.151 RESID 44 (S): ----- -0.151 ----- ----- ----- 0.011 RESID 45 (K): ----- -0.336 ----- ----- ----- 0.886 RESID 46 (I): ----- -0.721 ----- ----- ----- 0.412 RESID 47 (K): ----- -0.410 ----- ----- ----- 0.457 RESID 48 (Q): ----- -0.119 ----- ----- ----- -0.422 RESID 49 (I): ----- -0.421 ----- ----- ----- 1.073 RESID 50 (L): ----- -0.152 ----- ----- ----- 0.517 RESID 51 (G): ----- ----- ----- ----- ----- 0.392 RESID 52 (I): ----- -0.397 ----- ----- ----- 0.219 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 55 Average Difference: 0.125 +/- 0.298 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: 0.571 ppm Count: 51 Average Difference: -0.235 +/- 0.525 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.723 -0.274 RESID 2 (A): H 8.777 8.777 8.550 0.227 RESID 3 (G): H 8.640 8.640 8.779 -0.139 RESID 4 (F): HA 4.047 4.047 4.765 -0.718 RESID 4 (F): H 8.309 8.309 7.647 0.662 RESID 5 (L): HA 3.912 3.912 3.715 0.197 RESID 5 (L): H 7.522 7.522 8.354 -0.832 RESID 6 (K): HA 3.960 3.960 4.277 -0.317 RESID 6 (K): H 7.552 7.552 8.139 -0.587 RESID 7 (V): HA 3.447 3.447 4.089 -0.642 RESID 7 (V): H 7.549 7.549 7.356 0.193 RESID 8 (V): HA 3.337 3.337 3.936 -0.599 RESID 8 (V): H 7.619 7.619 7.678 -0.059 RESID 9 (Q): HA 3.903 3.903 4.226 -0.323 RESID 9 (Q): H 8.052 8.052 7.621 0.431 RESID 10 (L): HA 4.153 4.153 4.247 -0.094 RESID 10 (L): H 7.922 7.922 7.854 0.068 RESID 11 (L): HA 4.312 4.312 4.280 0.032 RESID 11 (L): H 8.219 8.219 7.526 0.693 RESID 12 (A): HA 3.914 3.914 4.026 -0.112 RESID 12 (A): H 8.047 8.047 7.603 0.444 RESID 13 (K): HA 3.986 3.986 4.009 -0.023 RESID 13 (K): H 7.493 7.493 7.705 -0.212 RESID 14 (Y): HA 4.608 4.608 4.339 0.269 RESID 14 (Y): H 8.152 8.152 7.789 0.363 RESID 15 (G): H 8.450 8.450 7.591 0.859 RESID 16 (S): HA 4.087 4.087 4.772 -0.685 RESID 16 (S): H 8.447 8.447 8.450 -0.003 RESID 17 (K): HA 4.212 4.212 4.392 -0.180 RESID 17 (K): H 8.472 8.472 7.925 0.547 RESID 18 (A): HA 4.194 4.194 4.168 0.026 RESID 18 (A): H 7.483 7.483 8.468 -0.985 RESID 19 (V): HA 3.625 3.625 3.820 -0.195 RESID 19 (V): H 7.332 7.332 8.159 -0.827 RESID 20 (Q): HA 4.145 4.145 4.200 -0.055 RESID 20 (Q): H 8.600 8.600 7.866 0.734 RESID 21 (W): HA 4.030 4.030 4.275 -0.245 RESID 21 (W): H 8.327 8.327 7.726 0.601 RESID 22 (A): HA 3.986 3.986 3.748 0.238 RESID 22 (A): H 8.318 8.318 7.785 0.533 RESID 23 (W): HA 4.407 4.407 4.544 -0.137 RESID 23 (W): H 8.327 8.327 7.508 0.819 RESID 24 (A): HA 4.079 4.079 4.170 -0.091 RESID 24 (A): H 8.293 8.293 7.812 0.481 RESID 25 (N): HA 4.612 4.612 4.361 0.251 RESID 25 (N): H 7.596 7.596 7.984 -0.388 RESID 26 (K): HA 4.109 4.109 4.146 -0.037 RESID 26 (K): H 7.553 7.553 8.154 -0.601 RESID 27 (G): H 7.912 7.912 8.227 -0.315 RESID 28 (K): H 7.400 7.400 8.105 -0.705 RESID 29 (I): HA 3.781 3.781 3.503 0.278 RESID 29 (I): H 7.261 7.261 7.689 -0.428 RESID 30 (L): HA 4.089 4.089 3.980 0.109 RESID 30 (L): H 8.592 8.592 7.979 0.613 RESID 31 (D): HA 4.470 4.470 4.411 0.059 RESID 31 (D): H 7.846 7.846 8.133 -0.287 RESID 32 (W): HA 4.626 4.626 4.545 0.081 RESID 32 (W): H 8.162 8.162 7.570 0.592 RESID 33 (L): HA 4.380 4.380 3.940 0.440 RESID 33 (L): H 8.709 8.709 7.632 1.077 RESID 34 (N): HA 4.605 4.605 4.679 -0.074 RESID 34 (N): H 9.055 9.055 7.871 1.184 RESID 35 (A): HA 4.408 4.408 4.560 -0.152 RESID 35 (A): H 7.859 7.859 7.561 0.298 RESID 36 (G): H 7.914 7.914 7.737 0.177 RESID 37 (Q): HA 4.154 4.154 3.858 0.296 RESID 37 (Q): H 7.806 7.806 8.228 -0.422 RESID 38 (A): HA 4.368 4.368 4.565 -0.197 RESID 38 (A): H 8.269 8.269 7.597 0.672 RESID 39 (I): HA 3.708 3.708 3.722 -0.014 RESID 39 (I): H 8.617 8.617 8.566 0.051 RESID 40 (D): HA 4.317 4.317 4.427 -0.110 RESID 40 (D): H 8.600 8.600 8.405 0.195 RESID 41 (W): HA 4.099 4.099 4.462 -0.363 RESID 41 (W): H 7.478 7.478 7.941 -0.463 RESID 42 (V): HA 3.369 3.369 3.691 -0.322 RESID 42 (V): H 8.353 8.353 7.735 0.618 RESID 43 (V): HA 3.478 3.478 3.499 -0.021 RESID 43 (V): H 8.561 8.561 8.628 -0.067 RESID 44 (S): HA 3.958 3.958 4.025 -0.067 RESID 44 (S): H 7.797 7.797 7.565 0.232 RESID 45 (K): HA 3.716 3.716 4.006 -0.290 RESID 45 (K): H 8.027 8.027 7.257 0.770 RESID 46 (I): HA 3.266 3.266 4.008 -0.742 RESID 46 (I): H 8.172 8.172 7.858 0.314 RESID 47 (K): HA 3.505 3.505 3.944 -0.439 RESID 47 (K): H 8.265 8.265 7.619 0.646 RESID 48 (Q): HA 3.961 3.961 4.107 -0.146 RESID 48 (Q): H 7.551 7.551 7.945 -0.394 RESID 49 (I): HA 3.548 3.548 3.912 -0.364 RESID 49 (I): H 8.209 8.209 7.112 1.097 RESID 50 (L): HA 4.095 4.095 4.078 0.017 RESID 50 (L): H 7.914 7.914 7.393 0.521 RESID 51 (G): H 7.738 7.738 7.848 -0.110 RESID 52 (I): HA 3.942 3.942 4.234 -0.292 RESID 52 (I): H 8.177 8.177 7.749 0.428 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.139 RESID 4 (F): ----- -0.718 ----- ----- ----- 0.662 RESID 5 (L): ----- 0.197 ----- ----- ----- -0.832 RESID 6 (K): ----- -0.317 ----- ----- ----- -0.587 RESID 7 (V): ----- -0.642 ----- ----- ----- 0.193 RESID 8 (V): ----- -0.599 ----- ----- ----- -0.059 RESID 9 (Q): ----- -0.323 ----- ----- ----- 0.431 RESID 10 (L): ----- -0.094 ----- ----- ----- 0.068 RESID 11 (L): ----- 0.032 ----- ----- ----- 0.693 RESID 12 (A): ----- -0.112 ----- ----- ----- 0.444 RESID 13 (K): ----- -0.023 ----- ----- ----- -0.212 RESID 14 (Y): ----- 0.269 ----- ----- ----- 0.363 RESID 15 (G): ----- ----- ----- ----- ----- 0.859 RESID 16 (S): ----- -0.685 ----- ----- ----- -0.003 RESID 17 (K): ----- -0.180 ----- ----- ----- 0.547 RESID 18 (A): ----- 0.026 ----- ----- ----- -0.985 RESID 19 (V): ----- -0.195 ----- ----- ----- -0.827 RESID 20 (Q): ----- -0.055 ----- ----- ----- 0.734 RESID 21 (W): ----- -0.245 ----- ----- ----- 0.601 RESID 22 (A): ----- 0.238 ----- ----- ----- 0.533 RESID 23 (W): ----- -0.137 ----- ----- ----- 0.819 RESID 24 (A): ----- -0.091 ----- ----- ----- 0.481 RESID 25 (N): ----- 0.251 ----- ----- ----- -0.388 RESID 26 (K): ----- -0.037 ----- ----- ----- -0.601 RESID 27 (G): ----- ----- ----- ----- ----- -0.315 RESID 28 (K): ----- ----- ----- ----- ----- -0.705 RESID 29 (I): ----- 0.278 ----- ----- ----- -0.428 RESID 30 (L): ----- 0.109 ----- ----- ----- 0.613 RESID 31 (D): ----- 0.059 ----- ----- ----- -0.287 RESID 32 (W): ----- 0.081 ----- ----- ----- 0.592 RESID 33 (L): ----- 0.440 ----- ----- ----- 1.077 RESID 34 (N): ----- -0.074 ----- ----- ----- 1.184 RESID 35 (A): ----- -0.152 ----- ----- ----- 0.298 RESID 36 (G): ----- ----- ----- ----- ----- 0.177 RESID 37 (Q): ----- 0.296 ----- ----- ----- -0.422 RESID 38 (A): ----- -0.197 ----- ----- ----- 0.672 RESID 39 (I): ----- -0.014 ----- ----- ----- 0.051 RESID 40 (D): ----- -0.110 ----- ----- ----- 0.195 RESID 41 (W): ----- -0.363 ----- ----- ----- -0.463 RESID 42 (V): ----- -0.322 ----- ----- ----- 0.618 RESID 43 (V): ----- -0.021 ----- ----- ----- -0.067 RESID 44 (S): ----- -0.067 ----- ----- ----- 0.232 RESID 45 (K): ----- -0.290 ----- ----- ----- 0.770 RESID 46 (I): ----- -0.742 ----- ----- ----- 0.314 RESID 47 (K): ----- -0.439 ----- ----- ----- 0.646 RESID 48 (Q): ----- -0.146 ----- ----- ----- -0.394 RESID 49 (I): ----- -0.364 ----- ----- ----- 1.097 RESID 50 (L): ----- 0.017 ----- ----- ----- 0.521 RESID 51 (G): ----- ----- ----- ----- ----- -0.110 RESID 52 (I): ----- -0.292 ----- ----- ----- 0.428 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 55 Average Difference: 0.087 +/- 0.317 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: 51 Average Difference: -0.183 +/- 0.543 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.756 -0.307 RESID 2 (A): H 8.777 8.777 8.655 0.122 RESID 3 (G): H 8.640 8.640 8.072 0.568 RESID 4 (F): HA 4.047 4.047 4.108 -0.061 RESID 4 (F): H 8.309 8.309 8.399 -0.090 RESID 5 (L): HA 3.912 3.912 3.964 -0.052 RESID 5 (L): H 7.522 7.522 7.967 -0.445 RESID 6 (K): HA 3.960 3.960 4.131 -0.171 RESID 6 (K): H 7.552 7.552 7.534 0.018 RESID 7 (V): HA 3.447 3.447 3.953 -0.506 RESID 7 (V): H 7.549 7.549 8.188 -0.639 RESID 8 (V): HA 3.337 3.337 3.809 -0.472 RESID 8 (V): H 7.619 7.619 7.197 0.422 RESID 9 (Q): HA 3.903 3.903 4.148 -0.245 RESID 9 (Q): H 8.052 8.052 7.536 0.516 RESID 10 (L): HA 4.153 4.153 4.228 -0.075 RESID 10 (L): H 7.922 7.922 7.529 0.393 RESID 11 (L): HA 4.312 4.312 4.393 -0.081 RESID 11 (L): H 8.219 8.219 7.729 0.490 RESID 12 (A): HA 3.914 3.914 4.019 -0.105 RESID 12 (A): H 8.047 8.047 7.496 0.551 RESID 13 (K): HA 3.986 3.986 4.013 -0.027 RESID 13 (K): H 7.493 7.493 8.228 -0.735 RESID 14 (Y): HA 4.608 4.608 4.309 0.299 RESID 14 (Y): H 8.152 8.152 7.501 0.651 RESID 15 (G): H 8.450 8.450 7.506 0.944 RESID 16 (S): HA 4.087 4.087 4.606 -0.519 RESID 16 (S): H 8.447 8.447 8.607 -0.160 RESID 17 (K): HA 4.212 4.212 4.497 -0.285 RESID 17 (K): H 8.472 8.472 8.006 0.466 RESID 18 (A): HA 4.194 4.194 4.207 -0.013 RESID 18 (A): H 7.483 7.483 8.298 -0.815 RESID 19 (V): HA 3.625 3.625 3.937 -0.312 RESID 19 (V): H 7.332 7.332 8.035 -0.703 RESID 20 (Q): HA 4.145 4.145 4.274 -0.129 RESID 20 (Q): H 8.600 8.600 8.653 -0.053 RESID 21 (W): HA 4.030 4.030 4.362 -0.332 RESID 21 (W): H 8.327 8.327 7.489 0.838 RESID 22 (A): HA 3.986 3.986 3.834 0.152 RESID 22 (A): H 8.318 8.318 7.866 0.452 RESID 23 (W): HA 4.407 4.407 4.589 -0.182 RESID 23 (W): H 8.327 8.327 7.567 0.760 RESID 24 (A): HA 4.079 4.079 4.178 -0.099 RESID 24 (A): H 8.293 8.293 7.692 0.601 RESID 25 (N): HA 4.612 4.612 4.629 -0.017 RESID 25 (N): H 7.596 7.596 7.745 -0.149 RESID 26 (K): HA 4.109 4.109 4.361 -0.252 RESID 26 (K): H 7.553 7.553 8.419 -0.866 RESID 27 (G): H 7.912 7.912 8.388 -0.476 RESID 28 (K): H 7.400 7.400 8.184 -0.784 RESID 29 (I): HA 3.781 3.781 3.226 0.555 RESID 29 (I): H 7.261 7.261 7.760 -0.499 RESID 30 (L): HA 4.089 4.089 4.096 -0.007 RESID 30 (L): H 8.592 8.592 7.670 0.922 RESID 31 (D): HA 4.470 4.470 4.733 -0.263 RESID 31 (D): H 7.846 7.846 7.295 0.551 RESID 32 (W): HA 4.626 4.626 4.544 0.082 RESID 32 (W): H 8.162 8.162 7.391 0.771 RESID 33 (L): HA 4.380 4.380 4.187 0.193 RESID 33 (L): H 8.709 8.709 7.588 1.121 RESID 34 (N): HA 4.605 4.605 4.744 -0.139 RESID 34 (N): H 9.055 9.055 7.862 1.193 RESID 35 (A): HA 4.408 4.408 4.552 -0.144 RESID 35 (A): H 7.859 7.859 7.471 0.388 RESID 36 (G): H 7.914 7.914 8.172 -0.258 RESID 37 (Q): HA 4.154 4.154 3.973 0.181 RESID 37 (Q): H 7.806 7.806 8.106 -0.300 RESID 38 (A): HA 4.368 4.368 4.745 -0.377 RESID 38 (A): H 8.269 8.269 8.100 0.169 RESID 39 (I): HA 3.708 3.708 3.683 0.025 RESID 39 (I): H 8.617 8.617 8.511 0.106 RESID 40 (D): HA 4.317 4.317 4.352 -0.035 RESID 40 (D): H 8.600 8.600 8.526 0.074 RESID 41 (W): HA 4.099 4.099 4.414 -0.315 RESID 41 (W): H 7.478 7.478 7.426 0.052 RESID 42 (V): HA 3.369 3.369 3.489 -0.120 RESID 42 (V): H 8.353 8.353 7.631 0.722 RESID 43 (V): HA 3.478 3.478 3.576 -0.098 RESID 43 (V): H 8.561 8.561 8.317 0.244 RESID 44 (S): HA 3.958 3.958 4.031 -0.073 RESID 44 (S): H 7.797 7.797 7.595 0.202 RESID 45 (K): HA 3.716 3.716 3.990 -0.274 RESID 45 (K): H 8.027 8.027 7.105 0.922 RESID 46 (I): HA 3.266 3.266 3.878 -0.612 RESID 46 (I): H 8.172 8.172 7.680 0.492 RESID 47 (K): HA 3.505 3.505 3.792 -0.287 RESID 47 (K): H 8.265 8.265 7.674 0.591 RESID 48 (Q): HA 3.961 3.961 4.118 -0.157 RESID 48 (Q): H 7.551 7.551 8.086 -0.535 RESID 49 (I): HA 3.548 3.548 3.823 -0.275 RESID 49 (I): H 8.209 8.209 7.121 1.088 RESID 50 (L): HA 4.095 4.095 4.128 -0.033 RESID 50 (L): H 7.914 7.914 7.530 0.384 RESID 51 (G): H 7.738 7.738 7.855 -0.117 RESID 52 (I): HA 3.942 3.942 4.165 -0.223 RESID 52 (I): H 8.177 8.177 7.775 0.402 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.568 RESID 4 (F): ----- -0.061 ----- ----- ----- -0.090 RESID 5 (L): ----- -0.052 ----- ----- ----- -0.445 RESID 6 (K): ----- -0.171 ----- ----- ----- 0.018 RESID 7 (V): ----- -0.506 ----- ----- ----- -0.639 RESID 8 (V): ----- -0.472 ----- ----- ----- 0.422 RESID 9 (Q): ----- -0.245 ----- ----- ----- 0.516 RESID 10 (L): ----- -0.075 ----- ----- ----- 0.393 RESID 11 (L): ----- -0.081 ----- ----- ----- 0.490 RESID 12 (A): ----- -0.105 ----- ----- ----- 0.551 RESID 13 (K): ----- -0.027 ----- ----- ----- -0.735 RESID 14 (Y): ----- 0.299 ----- ----- ----- 0.651 RESID 15 (G): ----- ----- ----- ----- ----- 0.944 RESID 16 (S): ----- -0.519 ----- ----- ----- -0.160 RESID 17 (K): ----- -0.285 ----- ----- ----- 0.466 RESID 18 (A): ----- -0.013 ----- ----- ----- -0.815 RESID 19 (V): ----- -0.312 ----- ----- ----- -0.703 RESID 20 (Q): ----- -0.129 ----- ----- ----- -0.053 RESID 21 (W): ----- -0.332 ----- ----- ----- 0.838 RESID 22 (A): ----- 0.152 ----- ----- ----- 0.452 RESID 23 (W): ----- -0.182 ----- ----- ----- 0.760 RESID 24 (A): ----- -0.099 ----- ----- ----- 0.601 RESID 25 (N): ----- -0.017 ----- ----- ----- -0.149 RESID 26 (K): ----- -0.252 ----- ----- ----- -0.866 RESID 27 (G): ----- ----- ----- ----- ----- -0.476 RESID 28 (K): ----- ----- ----- ----- ----- -0.784 RESID 29 (I): ----- 0.555 ----- ----- ----- -0.499 RESID 30 (L): ----- -0.007 ----- ----- ----- 0.922 RESID 31 (D): ----- -0.263 ----- ----- ----- 0.551 RESID 32 (W): ----- 0.082 ----- ----- ----- 0.771 RESID 33 (L): ----- 0.193 ----- ----- ----- 1.121 RESID 34 (N): ----- -0.139 ----- ----- ----- 1.193 RESID 35 (A): ----- -0.144 ----- ----- ----- 0.388 RESID 36 (G): ----- ----- ----- ----- ----- -0.258 RESID 37 (Q): ----- 0.181 ----- ----- ----- -0.300 RESID 38 (A): ----- -0.377 ----- ----- ----- 0.169 RESID 39 (I): ----- 0.025 ----- ----- ----- 0.106 RESID 40 (D): ----- -0.035 ----- ----- ----- 0.074 RESID 41 (W): ----- -0.315 ----- ----- ----- 0.052 RESID 42 (V): ----- -0.120 ----- ----- ----- 0.722 RESID 43 (V): ----- -0.098 ----- ----- ----- 0.244 RESID 44 (S): ----- -0.073 ----- ----- ----- 0.202 RESID 45 (K): ----- -0.274 ----- ----- ----- 0.922 RESID 46 (I): ----- -0.612 ----- ----- ----- 0.492 RESID 47 (K): ----- -0.287 ----- ----- ----- 0.591 RESID 48 (Q): ----- -0.157 ----- ----- ----- -0.535 RESID 49 (I): ----- -0.275 ----- ----- ----- 1.088 RESID 50 (L): ----- -0.033 ----- ----- ----- 0.384 RESID 51 (G): ----- ----- ----- ----- ----- -0.117 RESID 52 (I): ----- -0.223 ----- ----- ----- 0.402 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 55 Average Difference: 0.096 +/- 0.236 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: 0.589 ppm Count: 51 Average Difference: -0.207 +/- 0.557 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.767 -0.318 RESID 2 (A): H 8.777 8.777 8.213 0.565 RESID 3 (G): H 8.640 8.640 8.922 -0.282 RESID 4 (F): HA 4.047 4.047 4.096 -0.049 RESID 4 (F): H 8.309 8.309 7.928 0.381 RESID 5 (L): HA 3.912 3.912 3.630 0.282 RESID 5 (L): H 7.522 7.522 8.353 -0.831 RESID 6 (K): HA 3.960 3.960 4.052 -0.092 RESID 6 (K): H 7.552 7.552 7.492 0.060 RESID 7 (V): HA 3.447 3.447 3.912 -0.465 RESID 7 (V): H 7.549 7.549 8.204 -0.655 RESID 8 (V): HA 3.337 3.337 3.680 -0.343 RESID 8 (V): H 7.619 7.619 8.302 -0.683 RESID 9 (Q): HA 3.903 3.903 4.087 -0.184 RESID 9 (Q): H 8.052 8.052 7.420 0.632 RESID 10 (L): HA 4.153 4.153 4.330 -0.177 RESID 10 (L): H 7.922 7.922 7.490 0.432 RESID 11 (L): HA 4.312 4.312 4.566 -0.254 RESID 11 (L): H 8.219 8.219 7.777 0.442 RESID 12 (A): HA 3.914 3.914 4.562 -0.648 RESID 12 (A): H 8.047 8.047 7.866 0.181 RESID 13 (K): HA 3.986 3.986 4.005 -0.019 RESID 13 (K): H 7.493 7.493 8.296 -0.803 RESID 14 (Y): HA 4.608 4.608 4.437 0.171 RESID 14 (Y): H 8.152 8.152 8.011 0.141 RESID 15 (G): H 8.450 8.450 7.495 0.955 RESID 16 (S): HA 4.087 4.087 4.692 -0.605 RESID 16 (S): H 8.447 8.447 8.486 -0.039 RESID 17 (K): HA 4.212 4.212 4.400 -0.188 RESID 17 (K): H 8.472 8.472 7.967 0.505 RESID 18 (A): HA 4.194 4.194 4.168 0.026 RESID 18 (A): H 7.483 7.483 8.416 -0.933 RESID 19 (V): HA 3.625 3.625 3.893 -0.268 RESID 19 (V): H 7.332 7.332 8.128 -0.796 RESID 20 (Q): HA 4.145 4.145 4.146 -0.001 RESID 20 (Q): H 8.600 8.600 7.621 0.979 RESID 21 (W): HA 4.030 4.030 4.250 -0.220 RESID 21 (W): H 8.327 8.327 7.891 0.436 RESID 22 (A): HA 3.986 3.986 3.786 0.200 RESID 22 (A): H 8.318 8.318 7.807 0.511 RESID 23 (W): HA 4.407 4.407 4.571 -0.164 RESID 23 (W): H 8.327 8.327 7.897 0.430 RESID 24 (A): HA 4.079 4.079 4.187 -0.108 RESID 24 (A): H 8.293 8.293 8.167 0.126 RESID 25 (N): HA 4.612 4.612 4.426 0.186 RESID 25 (N): H 7.596 7.596 7.680 -0.084 RESID 26 (K): HA 4.109 4.109 4.448 -0.339 RESID 26 (K): H 7.553 7.553 7.911 -0.358 RESID 27 (G): H 7.912 7.912 7.731 0.181 RESID 28 (K): H 7.400 7.400 8.223 -0.823 RESID 29 (I): HA 3.781 3.781 3.162 0.619 RESID 29 (I): H 7.261 7.261 7.312 -0.051 RESID 30 (L): HA 4.089 4.089 3.977 0.112 RESID 30 (L): H 8.592 8.592 7.889 0.703 RESID 31 (D): HA 4.470 4.470 4.514 -0.044 RESID 31 (D): H 7.846 7.846 7.453 0.393 RESID 32 (W): HA 4.626 4.626 4.494 0.132 RESID 32 (W): H 8.162 8.162 7.147 1.015 RESID 33 (L): HA 4.380 4.380 3.934 0.446 RESID 33 (L): H 8.709 8.709 7.623 1.086 RESID 34 (N): HA 4.605 4.605 4.723 -0.118 RESID 34 (N): H 9.055 9.055 8.080 0.975 RESID 35 (A): HA 4.408 4.408 4.394 0.014 RESID 35 (A): H 7.859 7.859 7.867 -0.008 RESID 36 (G): H 7.914 7.914 7.907 0.007 RESID 37 (Q): HA 4.154 4.154 4.011 0.143 RESID 37 (Q): H 7.806 7.806 8.000 -0.194 RESID 38 (A): HA 4.368 4.368 4.639 -0.271 RESID 38 (A): H 8.269 8.269 7.793 0.476 RESID 39 (I): HA 3.708 3.708 3.731 -0.023 RESID 39 (I): H 8.617 8.617 8.719 -0.102 RESID 40 (D): HA 4.317 4.317 4.395 -0.078 RESID 40 (D): H 8.600 8.600 8.407 0.193 RESID 41 (W): HA 4.099 4.099 4.433 -0.334 RESID 41 (W): H 7.478 7.478 7.897 -0.419 RESID 42 (V): HA 3.369 3.369 3.683 -0.314 RESID 42 (V): H 8.353 8.353 7.732 0.621 RESID 43 (V): HA 3.478 3.478 3.580 -0.102 RESID 43 (V): H 8.561 8.561 8.624 -0.063 RESID 44 (S): HA 3.958 3.958 4.122 -0.164 RESID 44 (S): H 7.797 7.797 7.675 0.122 RESID 45 (K): HA 3.716 3.716 4.335 -0.619 RESID 45 (K): H 8.027 8.027 7.307 0.720 RESID 46 (I): HA 3.266 3.266 3.878 -0.612 RESID 46 (I): H 8.172 8.172 7.717 0.455 RESID 47 (K): HA 3.505 3.505 3.997 -0.492 RESID 47 (K): H 8.265 8.265 8.020 0.245 RESID 48 (Q): HA 3.961 3.961 4.083 -0.122 RESID 48 (Q): H 7.551 7.551 7.664 -0.113 RESID 49 (I): HA 3.548 3.548 3.915 -0.367 RESID 49 (I): H 8.209 8.209 7.278 0.931 RESID 50 (L): HA 4.095 4.095 4.122 -0.027 RESID 50 (L): H 7.914 7.914 7.405 0.509 RESID 51 (G): H 7.738 7.738 7.795 -0.057 RESID 52 (I): HA 3.942 3.942 4.044 -0.102 RESID 52 (I): H 8.177 8.177 7.878 0.299 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.282 RESID 4 (F): ----- -0.049 ----- ----- ----- 0.381 RESID 5 (L): ----- 0.282 ----- ----- ----- -0.831 RESID 6 (K): ----- -0.092 ----- ----- ----- 0.060 RESID 7 (V): ----- -0.465 ----- ----- ----- -0.655 RESID 8 (V): ----- -0.343 ----- ----- ----- -0.683 RESID 9 (Q): ----- -0.184 ----- ----- ----- 0.632 RESID 10 (L): ----- -0.177 ----- ----- ----- 0.432 RESID 11 (L): ----- -0.254 ----- ----- ----- 0.442 RESID 12 (A): ----- -0.648 ----- ----- ----- 0.181 RESID 13 (K): ----- -0.019 ----- ----- ----- -0.803 RESID 14 (Y): ----- 0.171 ----- ----- ----- 0.141 RESID 15 (G): ----- ----- ----- ----- ----- 0.955 RESID 16 (S): ----- -0.605 ----- ----- ----- -0.039 RESID 17 (K): ----- -0.188 ----- ----- ----- 0.505 RESID 18 (A): ----- 0.026 ----- ----- ----- -0.933 RESID 19 (V): ----- -0.268 ----- ----- ----- -0.796 RESID 20 (Q): ----- -0.001 ----- ----- ----- 0.979 RESID 21 (W): ----- -0.220 ----- ----- ----- 0.436 RESID 22 (A): ----- 0.200 ----- ----- ----- 0.511 RESID 23 (W): ----- -0.164 ----- ----- ----- 0.430 RESID 24 (A): ----- -0.108 ----- ----- ----- 0.126 RESID 25 (N): ----- 0.186 ----- ----- ----- -0.084 RESID 26 (K): ----- -0.339 ----- ----- ----- -0.358 RESID 27 (G): ----- ----- ----- ----- ----- 0.181 RESID 28 (K): ----- ----- ----- ----- ----- -0.823 RESID 29 (I): ----- 0.619 ----- ----- ----- -0.051 RESID 30 (L): ----- 0.112 ----- ----- ----- 0.703 RESID 31 (D): ----- -0.044 ----- ----- ----- 0.393 RESID 32 (W): ----- 0.132 ----- ----- ----- 1.015 RESID 33 (L): ----- 0.446 ----- ----- ----- 1.086 RESID 34 (N): ----- -0.118 ----- ----- ----- 0.975 RESID 35 (A): ----- 0.014 ----- ----- ----- -0.008 RESID 36 (G): ----- ----- ----- ----- ----- 0.007 RESID 37 (Q): ----- 0.143 ----- ----- ----- -0.194 RESID 38 (A): ----- -0.271 ----- ----- ----- 0.476 RESID 39 (I): ----- -0.023 ----- ----- ----- -0.102 RESID 40 (D): ----- -0.078 ----- ----- ----- 0.193 RESID 41 (W): ----- -0.334 ----- ----- ----- -0.419 RESID 42 (V): ----- -0.314 ----- ----- ----- 0.621 RESID 43 (V): ----- -0.102 ----- ----- ----- -0.063 RESID 44 (S): ----- -0.164 ----- ----- ----- 0.122 RESID 45 (K): ----- -0.619 ----- ----- ----- 0.720 RESID 46 (I): ----- -0.612 ----- ----- ----- 0.455 RESID 47 (K): ----- -0.492 ----- ----- ----- 0.245 RESID 48 (Q): ----- -0.122 ----- ----- ----- -0.113 RESID 49 (I): ----- -0.367 ----- ----- ----- 0.931 RESID 50 (L): ----- -0.027 ----- ----- ----- 0.509 RESID 51 (G): ----- ----- ----- ----- ----- -0.057 RESID 52 (I): ----- -0.102 ----- ----- ----- 0.299 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 55 Average Difference: 0.080 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 51 Average Difference: -0.165 +/- 0.531 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.550 -0.101 RESID 2 (A): H 8.777 8.777 8.717 0.060 RESID 3 (G): H 8.640 8.640 8.498 0.142 RESID 4 (F): HA 4.047 4.047 4.262 -0.215 RESID 4 (F): H 8.309 8.309 8.167 0.142 RESID 5 (L): HA 3.912 3.912 4.006 -0.094 RESID 5 (L): H 7.522 7.522 7.706 -0.184 RESID 6 (K): HA 3.960 3.960 4.144 -0.184 RESID 6 (K): H 7.552 7.552 7.383 0.169 RESID 7 (V): HA 3.447 3.447 4.196 -0.749 RESID 7 (V): H 7.549 7.549 7.660 -0.111 RESID 8 (V): HA 3.337 3.337 3.967 -0.630 RESID 8 (V): H 7.619 7.619 7.080 0.539 RESID 9 (Q): HA 3.903 3.903 4.116 -0.213 RESID 9 (Q): H 8.052 8.052 7.730 0.322 RESID 10 (L): HA 4.153 4.153 4.338 -0.185 RESID 10 (L): H 7.922 7.922 8.032 -0.110 RESID 11 (L): HA 4.312 4.312 4.592 -0.280 RESID 11 (L): H 8.219 8.219 7.676 0.543 RESID 12 (A): HA 3.914 3.914 4.643 -0.729 RESID 12 (A): H 8.047 8.047 7.673 0.374 RESID 13 (K): HA 3.986 3.986 3.994 -0.008 RESID 13 (K): H 7.493 7.493 7.879 -0.386 RESID 14 (Y): HA 4.608 4.608 4.411 0.197 RESID 14 (Y): H 8.152 8.152 8.005 0.147 RESID 15 (G): H 8.450 8.450 8.054 0.396 RESID 16 (S): HA 4.087 4.087 4.798 -0.711 RESID 16 (S): H 8.447 8.447 8.506 -0.059 RESID 17 (K): HA 4.212 4.212 4.531 -0.319 RESID 17 (K): H 8.472 8.472 7.830 0.642 RESID 18 (A): HA 4.194 4.194 4.185 0.009 RESID 18 (A): H 7.483 7.483 8.398 -0.915 RESID 19 (V): HA 3.625 3.625 3.890 -0.265 RESID 19 (V): H 7.332 7.332 8.086 -0.754 RESID 20 (Q): HA 4.145 4.145 4.208 -0.063 RESID 20 (Q): H 8.600 8.600 7.755 0.845 RESID 21 (W): HA 4.030 4.030 4.249 -0.219 RESID 21 (W): H 8.327 8.327 7.733 0.594 RESID 22 (A): HA 3.986 3.986 3.792 0.194 RESID 22 (A): H 8.318 8.318 7.782 0.536 RESID 23 (W): HA 4.407 4.407 4.427 -0.020 RESID 23 (W): H 8.327 8.327 7.691 0.636 RESID 24 (A): HA 4.079 4.079 4.117 -0.038 RESID 24 (A): H 8.293 8.293 8.155 0.138 RESID 25 (N): HA 4.612 4.612 4.407 0.205 RESID 25 (N): H 7.596 7.596 7.828 -0.232 RESID 26 (K): HA 4.109 4.109 4.374 -0.265 RESID 26 (K): H 7.553 7.553 8.011 -0.458 RESID 27 (G): H 7.912 7.912 7.925 -0.013 RESID 28 (K): H 7.400 7.400 8.101 -0.701 RESID 29 (I): HA 3.781 3.781 3.253 0.528 RESID 29 (I): H 7.261 7.261 7.816 -0.555 RESID 30 (L): HA 4.089 4.089 3.991 0.098 RESID 30 (L): H 8.592 8.592 7.762 0.830 RESID 31 (D): HA 4.470 4.470 4.521 -0.051 RESID 31 (D): H 7.846 7.846 7.994 -0.148 RESID 32 (W): HA 4.626 4.626 4.611 0.015 RESID 32 (W): H 8.162 8.162 7.258 0.904 RESID 33 (L): HA 4.380 4.380 4.015 0.365 RESID 33 (L): H 8.709 8.709 7.588 1.121 RESID 34 (N): HA 4.605 4.605 4.685 -0.080 RESID 34 (N): H 9.055 9.055 8.178 0.877 RESID 35 (A): HA 4.408 4.408 4.358 0.050 RESID 35 (A): H 7.859 7.859 8.048 -0.189 RESID 36 (G): H 7.914 7.914 7.866 0.048 RESID 37 (Q): HA 4.154 4.154 3.886 0.268 RESID 37 (Q): H 7.806 7.806 8.206 -0.400 RESID 38 (A): HA 4.368 4.368 4.636 -0.268 RESID 38 (A): H 8.269 8.269 7.931 0.338 RESID 39 (I): HA 3.708 3.708 4.247 -0.539 RESID 39 (I): H 8.617 8.617 8.225 0.392 RESID 40 (D): HA 4.317 4.317 4.414 -0.097 RESID 40 (D): H 8.600 8.600 8.474 0.126 RESID 41 (W): HA 4.099 4.099 4.393 -0.294 RESID 41 (W): H 7.478 7.478 8.087 -0.609 RESID 42 (V): HA 3.369 3.369 3.467 -0.098 RESID 42 (V): H 8.353 8.353 7.648 0.705 RESID 43 (V): HA 3.478 3.478 3.539 -0.061 RESID 43 (V): H 8.561 8.561 8.561 -0.000 RESID 44 (S): HA 3.958 3.958 4.087 -0.129 RESID 44 (S): H 7.797 7.797 7.724 0.073 RESID 45 (K): HA 3.716 3.716 4.300 -0.584 RESID 45 (K): H 8.027 8.027 7.128 0.899 RESID 46 (I): HA 3.266 3.266 4.042 -0.776 RESID 46 (I): H 8.172 8.172 7.813 0.359 RESID 47 (K): HA 3.505 3.505 4.175 -0.670 RESID 47 (K): H 8.265 8.265 7.638 0.627 RESID 48 (Q): HA 3.961 3.961 4.121 -0.160 RESID 48 (Q): H 7.551 7.551 7.969 -0.418 RESID 49 (I): HA 3.548 3.548 3.897 -0.349 RESID 49 (I): H 8.209 8.209 7.262 0.947 RESID 50 (L): HA 4.095 4.095 4.126 -0.031 RESID 50 (L): H 7.914 7.914 7.443 0.471 RESID 51 (G): H 7.738 7.738 7.570 0.168 RESID 52 (I): HA 3.942 3.942 4.218 -0.276 RESID 52 (I): H 8.177 8.177 7.455 0.722 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.142 RESID 4 (F): ----- -0.215 ----- ----- ----- 0.142 RESID 5 (L): ----- -0.094 ----- ----- ----- -0.184 RESID 6 (K): ----- -0.184 ----- ----- ----- 0.169 RESID 7 (V): ----- -0.749 ----- ----- ----- -0.111 RESID 8 (V): ----- -0.630 ----- ----- ----- 0.539 RESID 9 (Q): ----- -0.213 ----- ----- ----- 0.322 RESID 10 (L): ----- -0.185 ----- ----- ----- -0.110 RESID 11 (L): ----- -0.280 ----- ----- ----- 0.543 RESID 12 (A): ----- -0.729 ----- ----- ----- 0.374 RESID 13 (K): ----- -0.008 ----- ----- ----- -0.386 RESID 14 (Y): ----- 0.197 ----- ----- ----- 0.147 RESID 15 (G): ----- ----- ----- ----- ----- 0.396 RESID 16 (S): ----- -0.711 ----- ----- ----- -0.059 RESID 17 (K): ----- -0.319 ----- ----- ----- 0.642 RESID 18 (A): ----- 0.009 ----- ----- ----- -0.915 RESID 19 (V): ----- -0.265 ----- ----- ----- -0.754 RESID 20 (Q): ----- -0.063 ----- ----- ----- 0.845 RESID 21 (W): ----- -0.219 ----- ----- ----- 0.594 RESID 22 (A): ----- 0.194 ----- ----- ----- 0.536 RESID 23 (W): ----- -0.020 ----- ----- ----- 0.636 RESID 24 (A): ----- -0.038 ----- ----- ----- 0.138 RESID 25 (N): ----- 0.205 ----- ----- ----- -0.232 RESID 26 (K): ----- -0.265 ----- ----- ----- -0.458 RESID 27 (G): ----- ----- ----- ----- ----- -0.013 RESID 28 (K): ----- ----- ----- ----- ----- -0.701 RESID 29 (I): ----- 0.528 ----- ----- ----- -0.555 RESID 30 (L): ----- 0.098 ----- ----- ----- 0.830 RESID 31 (D): ----- -0.051 ----- ----- ----- -0.148 RESID 32 (W): ----- 0.015 ----- ----- ----- 0.904 RESID 33 (L): ----- 0.365 ----- ----- ----- 1.121 RESID 34 (N): ----- -0.080 ----- ----- ----- 0.877 RESID 35 (A): ----- 0.050 ----- ----- ----- -0.189 RESID 36 (G): ----- ----- ----- ----- ----- 0.048 RESID 37 (Q): ----- 0.268 ----- ----- ----- -0.400 RESID 38 (A): ----- -0.268 ----- ----- ----- 0.338 RESID 39 (I): ----- -0.539 ----- ----- ----- 0.392 RESID 40 (D): ----- -0.097 ----- ----- ----- 0.126 RESID 41 (W): ----- -0.294 ----- ----- ----- -0.609 RESID 42 (V): ----- -0.098 ----- ----- ----- 0.705 RESID 43 (V): ----- -0.061 ----- ----- ----- -0.000 RESID 44 (S): ----- -0.129 ----- ----- ----- 0.073 RESID 45 (K): ----- -0.584 ----- ----- ----- 0.899 RESID 46 (I): ----- -0.776 ----- ----- ----- 0.359 RESID 47 (K): ----- -0.670 ----- ----- ----- 0.627 RESID 48 (Q): ----- -0.160 ----- ----- ----- -0.418 RESID 49 (I): ----- -0.349 ----- ----- ----- 0.947 RESID 50 (L): ----- -0.031 ----- ----- ----- 0.471 RESID 51 (G): ----- ----- ----- ----- ----- 0.168 RESID 52 (I): ----- -0.276 ----- ----- ----- 0.722 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 55 Average Difference: 0.133 +/- 0.299 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: 0.525 ppm Count: 51 Average Difference: -0.188 +/- 0.495 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.773 -0.324 RESID 2 (A): H 8.777 8.777 8.493 0.284 RESID 3 (G): H 8.640 8.640 8.833 -0.193 RESID 4 (F): HA 4.047 4.047 4.786 -0.739 RESID 4 (F): H 8.309 8.309 7.646 0.663 RESID 5 (L): HA 3.912 3.912 3.613 0.299 RESID 5 (L): H 7.522 7.522 8.413 -0.891 RESID 6 (K): HA 3.960 3.960 4.046 -0.086 RESID 6 (K): H 7.552 7.552 7.847 -0.295 RESID 7 (V): HA 3.447 3.447 3.913 -0.466 RESID 7 (V): H 7.549 7.549 7.834 -0.285 RESID 8 (V): HA 3.337 3.337 3.758 -0.421 RESID 8 (V): H 7.619 7.619 8.154 -0.535 RESID 9 (Q): HA 3.903 3.903 4.172 -0.269 RESID 9 (Q): H 8.052 8.052 7.307 0.745 RESID 10 (L): HA 4.153 4.153 4.065 0.088 RESID 10 (L): H 7.922 7.922 7.772 0.150 RESID 11 (L): HA 4.312 4.312 4.204 0.108 RESID 11 (L): H 8.219 8.219 7.922 0.297 RESID 12 (A): HA 3.914 3.914 4.203 -0.289 RESID 12 (A): H 8.047 8.047 8.364 -0.317 RESID 13 (K): HA 3.986 3.986 3.988 -0.002 RESID 13 (K): H 7.493 7.493 7.827 -0.334 RESID 14 (Y): HA 4.608 4.608 4.324 0.284 RESID 14 (Y): H 8.152 8.152 7.830 0.322 RESID 15 (G): H 8.450 8.450 7.852 0.598 RESID 16 (S): HA 4.087 4.087 4.649 -0.562 RESID 16 (S): H 8.447 8.447 8.453 -0.006 RESID 17 (K): HA 4.212 4.212 4.210 0.002 RESID 17 (K): H 8.472 8.472 8.269 0.203 RESID 18 (A): HA 4.194 4.194 4.322 -0.128 RESID 18 (A): H 7.483 7.483 7.990 -0.507 RESID 19 (V): HA 3.625 3.625 3.731 -0.106 RESID 19 (V): H 7.332 7.332 8.105 -0.773 RESID 20 (Q): HA 4.145 4.145 4.151 -0.006 RESID 20 (Q): H 8.600 8.600 7.831 0.769 RESID 21 (W): HA 4.030 4.030 4.320 -0.290 RESID 21 (W): H 8.327 8.327 8.343 -0.016 RESID 22 (A): HA 3.986 3.986 3.863 0.123 RESID 22 (A): H 8.318 8.318 7.935 0.383 RESID 23 (W): HA 4.407 4.407 4.607 -0.200 RESID 23 (W): H 8.327 8.327 7.523 0.804 RESID 24 (A): HA 4.079 4.079 4.302 -0.223 RESID 24 (A): H 8.293 8.293 7.641 0.652 RESID 25 (N): HA 4.612 4.612 4.654 -0.042 RESID 25 (N): H 7.596 7.596 8.005 -0.409 RESID 26 (K): HA 4.109 4.109 4.183 -0.074 RESID 26 (K): H 7.553 7.553 8.346 -0.793 RESID 27 (G): H 7.912 7.912 7.759 0.153 RESID 28 (K): H 7.400 7.400 8.188 -0.788 RESID 29 (I): HA 3.781 3.781 3.195 0.586 RESID 29 (I): H 7.261 7.261 7.448 -0.187 RESID 30 (L): HA 4.089 4.089 4.001 0.088 RESID 30 (L): H 8.592 8.592 8.166 0.426 RESID 31 (D): HA 4.470 4.470 4.493 -0.023 RESID 31 (D): H 7.846 7.846 7.302 0.544 RESID 32 (W): HA 4.626 4.626 4.508 0.118 RESID 32 (W): H 8.162 8.162 7.325 0.837 RESID 33 (L): HA 4.380 4.380 3.955 0.425 RESID 33 (L): H 8.709 8.709 7.682 1.027 RESID 34 (N): HA 4.605 4.605 4.623 -0.018 RESID 34 (N): H 9.055 9.055 7.977 1.078 RESID 35 (A): HA 4.408 4.408 4.559 -0.151 RESID 35 (A): H 7.859 7.859 7.854 0.005 RESID 36 (G): H 7.914 7.914 7.433 0.481 RESID 37 (Q): HA 4.154 4.154 3.806 0.348 RESID 37 (Q): H 7.806 7.806 8.078 -0.272 RESID 38 (A): HA 4.368 4.368 4.558 -0.190 RESID 38 (A): H 8.269 8.269 7.606 0.663 RESID 39 (I): HA 3.708 3.708 4.111 -0.403 RESID 39 (I): H 8.617 8.617 8.318 0.299 RESID 40 (D): HA 4.317 4.317 4.445 -0.128 RESID 40 (D): H 8.600 8.600 8.534 0.066 RESID 41 (W): HA 4.099 4.099 4.443 -0.344 RESID 41 (W): H 7.478 7.478 8.232 -0.754 RESID 42 (V): HA 3.369 3.369 3.641 -0.272 RESID 42 (V): H 8.353 8.353 7.734 0.619 RESID 43 (V): HA 3.478 3.478 3.532 -0.054 RESID 43 (V): H 8.561 8.561 8.410 0.151 RESID 44 (S): HA 3.958 3.958 3.993 -0.035 RESID 44 (S): H 7.797 7.797 7.704 0.093 RESID 45 (K): HA 3.716 3.716 3.833 -0.117 RESID 45 (K): H 8.027 8.027 7.599 0.428 RESID 46 (I): HA 3.266 3.266 3.803 -0.537 RESID 46 (I): H 8.172 8.172 8.029 0.143 RESID 47 (K): HA 3.505 3.505 3.974 -0.469 RESID 47 (K): H 8.265 8.265 7.421 0.844 RESID 48 (Q): HA 3.961 3.961 4.136 -0.175 RESID 48 (Q): H 7.551 7.551 7.694 -0.143 RESID 49 (I): HA 3.548 3.548 3.842 -0.294 RESID 49 (I): H 8.209 8.209 7.324 0.885 RESID 50 (L): HA 4.095 4.095 3.903 0.192 RESID 50 (L): H 7.914 7.914 7.566 0.348 RESID 51 (G): H 7.738 7.738 7.530 0.208 RESID 52 (I): HA 3.942 3.942 4.068 -0.126 RESID 52 (I): H 8.177 8.177 7.650 0.527 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.193 RESID 4 (F): ----- -0.739 ----- ----- ----- 0.663 RESID 5 (L): ----- 0.299 ----- ----- ----- -0.891 RESID 6 (K): ----- -0.086 ----- ----- ----- -0.295 RESID 7 (V): ----- -0.466 ----- ----- ----- -0.285 RESID 8 (V): ----- -0.421 ----- ----- ----- -0.535 RESID 9 (Q): ----- -0.269 ----- ----- ----- 0.745 RESID 10 (L): ----- 0.088 ----- ----- ----- 0.150 RESID 11 (L): ----- 0.108 ----- ----- ----- 0.297 RESID 12 (A): ----- -0.289 ----- ----- ----- -0.317 RESID 13 (K): ----- -0.002 ----- ----- ----- -0.334 RESID 14 (Y): ----- 0.284 ----- ----- ----- 0.322 RESID 15 (G): ----- ----- ----- ----- ----- 0.598 RESID 16 (S): ----- -0.562 ----- ----- ----- -0.006 RESID 17 (K): ----- 0.002 ----- ----- ----- 0.203 RESID 18 (A): ----- -0.128 ----- ----- ----- -0.507 RESID 19 (V): ----- -0.106 ----- ----- ----- -0.773 RESID 20 (Q): ----- -0.006 ----- ----- ----- 0.769 RESID 21 (W): ----- -0.290 ----- ----- ----- -0.016 RESID 22 (A): ----- 0.123 ----- ----- ----- 0.383 RESID 23 (W): ----- -0.200 ----- ----- ----- 0.804 RESID 24 (A): ----- -0.223 ----- ----- ----- 0.652 RESID 25 (N): ----- -0.042 ----- ----- ----- -0.409 RESID 26 (K): ----- -0.074 ----- ----- ----- -0.793 RESID 27 (G): ----- ----- ----- ----- ----- 0.153 RESID 28 (K): ----- ----- ----- ----- ----- -0.788 RESID 29 (I): ----- 0.586 ----- ----- ----- -0.187 RESID 30 (L): ----- 0.088 ----- ----- ----- 0.426 RESID 31 (D): ----- -0.023 ----- ----- ----- 0.544 RESID 32 (W): ----- 0.118 ----- ----- ----- 0.837 RESID 33 (L): ----- 0.425 ----- ----- ----- 1.027 RESID 34 (N): ----- -0.018 ----- ----- ----- 1.078 RESID 35 (A): ----- -0.151 ----- ----- ----- 0.005 RESID 36 (G): ----- ----- ----- ----- ----- 0.481 RESID 37 (Q): ----- 0.348 ----- ----- ----- -0.272 RESID 38 (A): ----- -0.190 ----- ----- ----- 0.663 RESID 39 (I): ----- -0.403 ----- ----- ----- 0.299 RESID 40 (D): ----- -0.128 ----- ----- ----- 0.066 RESID 41 (W): ----- -0.344 ----- ----- ----- -0.754 RESID 42 (V): ----- -0.272 ----- ----- ----- 0.619 RESID 43 (V): ----- -0.054 ----- ----- ----- 0.151 RESID 44 (S): ----- -0.035 ----- ----- ----- 0.093 RESID 45 (K): ----- -0.117 ----- ----- ----- 0.428 RESID 46 (I): ----- -0.537 ----- ----- ----- 0.143 RESID 47 (K): ----- -0.469 ----- ----- ----- 0.844 RESID 48 (Q): ----- -0.175 ----- ----- ----- -0.143 RESID 49 (I): ----- -0.294 ----- ----- ----- 0.885 RESID 50 (L): ----- 0.192 ----- ----- ----- 0.348 RESID 51 (G): ----- ----- ----- ----- ----- 0.208 RESID 52 (I): ----- -0.126 ----- ----- ----- 0.527 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 55 Average Difference: 0.058 +/- 0.298 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: 0.537 ppm Count: 51 Average Difference: -0.161 +/- 0.517 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.449 4.449 4.785 -0.336 RESID 2 (A): H 8.777 8.777 8.609 0.168 RESID 3 (G): H 8.640 8.640 8.609 0.031 RESID 4 (F): HA 4.047 4.047 4.118 -0.071 RESID 4 (F): H 8.309 8.309 7.992 0.317 RESID 5 (L): HA 3.912 3.912 3.713 0.199 RESID 5 (L): H 7.522 7.522 8.325 -0.803 RESID 6 (K): HA 3.960 3.960 4.117 -0.157 RESID 6 (K): H 7.552 7.552 7.449 0.103 RESID 7 (V): HA 3.447 3.447 4.164 -0.717 RESID 7 (V): H 7.549 7.549 7.959 -0.410 RESID 8 (V): HA 3.337 3.337 4.012 -0.675 RESID 8 (V): H 7.619 7.619 7.504 0.115 RESID 9 (Q): HA 3.903 3.903 4.193 -0.290 RESID 9 (Q): H 8.052 8.052 7.841 0.211 RESID 10 (L): HA 4.153 4.153 4.237 -0.084 RESID 10 (L): H 7.922 7.922 7.994 -0.072 RESID 11 (L): HA 4.312 4.312 4.323 -0.011 RESID 11 (L): H 8.219 8.219 7.456 0.763 RESID 12 (A): HA 3.914 3.914 4.219 -0.305 RESID 12 (A): H 8.047 8.047 7.523 0.524 RESID 13 (K): HA 3.986 3.986 4.085 -0.099 RESID 13 (K): H 7.493 7.493 7.690 -0.197 RESID 14 (Y): HA 4.608 4.608 4.256 0.352 RESID 14 (Y): H 8.152 8.152 7.414 0.738 RESID 15 (G): H 8.450 8.450 7.478 0.972 RESID 16 (S): HA 4.087 4.087 4.054 0.033 RESID 16 (S): H 8.447 8.447 8.134 0.313 RESID 17 (K): HA 4.212 4.212 4.516 -0.304 RESID 17 (K): H 8.472 8.472 8.228 0.244 RESID 18 (A): HA 4.194 4.194 4.562 -0.368 RESID 18 (A): H 7.483 7.483 8.269 -0.786 RESID 19 (V): HA 3.625 3.625 3.875 -0.250 RESID 19 (V): H 7.332 7.332 8.255 -0.923 RESID 20 (Q): HA 4.145 4.145 4.181 -0.036 RESID 20 (Q): H 8.600 8.600 8.418 0.182 RESID 21 (W): HA 4.030 4.030 4.260 -0.230 RESID 21 (W): H 8.327 8.327 7.646 0.681 RESID 22 (A): HA 3.986 3.986 3.706 0.280 RESID 22 (A): H 8.318 8.318 7.865 0.453 RESID 23 (W): HA 4.407 4.407 4.354 0.053 RESID 23 (W): H 8.327 8.327 7.701 0.626 RESID 24 (A): HA 4.079 4.079 4.175 -0.096 RESID 24 (A): H 8.293 8.293 7.973 0.320 RESID 25 (N): HA 4.612 4.612 4.605 0.007 RESID 25 (N): H 7.596 7.596 8.188 -0.592 RESID 26 (K): HA 4.109 4.109 4.240 -0.131 RESID 26 (K): H 7.553 7.553 7.884 -0.331 RESID 27 (G): H 7.912 7.912 8.477 -0.565 RESID 28 (K): H 7.400 7.400 7.622 -0.222 RESID 29 (I): HA 3.781 3.781 3.487 0.294 RESID 29 (I): H 7.261 7.261 8.046 -0.785 RESID 30 (L): HA 4.089 4.089 4.027 0.062 RESID 30 (L): H 8.592 8.592 7.927 0.665 RESID 31 (D): HA 4.470 4.470 4.575 -0.105 RESID 31 (D): H 7.846 7.846 8.212 -0.366 RESID 32 (W): HA 4.626 4.626 4.576 0.050 RESID 32 (W): H 8.162 8.162 7.394 0.768 RESID 33 (L): HA 4.380 4.380 4.148 0.232 RESID 33 (L): H 8.709 8.709 7.636 1.073 RESID 34 (N): HA 4.605 4.605 4.501 0.104 RESID 34 (N): H 9.055 9.055 7.949 1.106 RESID 35 (A): HA 4.408 4.408 4.457 -0.049 RESID 35 (A): H 7.859 7.859 7.469 0.390 RESID 36 (G): H 7.914 7.914 7.531 0.383 RESID 37 (Q): HA 4.154 4.154 4.238 -0.084 RESID 37 (Q): H 7.806 7.806 8.569 -0.763 RESID 38 (A): HA 4.368 4.368 4.241 0.127 RESID 38 (A): H 8.269 8.269 7.774 0.495 RESID 39 (I): HA 3.708 3.708 4.166 -0.458 RESID 39 (I): H 8.617 8.617 8.190 0.427 RESID 40 (D): HA 4.317 4.317 4.397 -0.080 RESID 40 (D): H 8.600 8.600 8.636 -0.036 RESID 41 (W): HA 4.099 4.099 4.451 -0.352 RESID 41 (W): H 7.478 7.478 8.136 -0.658 RESID 42 (V): HA 3.369 3.369 3.627 -0.258 RESID 42 (V): H 8.353 8.353 7.690 0.663 RESID 43 (V): HA 3.478 3.478 3.706 -0.228 RESID 43 (V): H 8.561 8.561 8.750 -0.189 RESID 44 (S): HA 3.958 3.958 4.029 -0.071 RESID 44 (S): H 7.797 7.797 7.902 -0.105 RESID 45 (K): HA 3.716 3.716 3.878 -0.162 RESID 45 (K): H 8.027 8.027 7.614 0.413 RESID 46 (I): HA 3.266 3.266 3.831 -0.565 RESID 46 (I): H 8.172 8.172 7.801 0.371 RESID 47 (K): HA 3.505 3.505 3.910 -0.405 RESID 47 (K): H 8.265 8.265 7.359 0.906 RESID 48 (Q): HA 3.961 3.961 4.084 -0.123 RESID 48 (Q): H 7.551 7.551 7.840 -0.289 RESID 49 (I): HA 3.548 3.548 3.828 -0.280 RESID 49 (I): H 8.209 8.209 7.502 0.707 RESID 50 (L): HA 4.095 4.095 4.131 -0.036 RESID 50 (L): H 7.914 7.914 7.734 0.180 RESID 51 (G): H 7.738 7.738 7.635 0.103 RESID 52 (I): HA 3.942 3.942 4.008 -0.066 RESID 52 (I): H 8.177 8.177 7.929 0.248 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.031 RESID 4 (F): ----- -0.071 ----- ----- ----- 0.317 RESID 5 (L): ----- 0.199 ----- ----- ----- -0.803 RESID 6 (K): ----- -0.157 ----- ----- ----- 0.103 RESID 7 (V): ----- -0.717 ----- ----- ----- -0.410 RESID 8 (V): ----- -0.675 ----- ----- ----- 0.115 RESID 9 (Q): ----- -0.290 ----- ----- ----- 0.211 RESID 10 (L): ----- -0.084 ----- ----- ----- -0.072 RESID 11 (L): ----- -0.011 ----- ----- ----- 0.763 RESID 12 (A): ----- -0.305 ----- ----- ----- 0.524 RESID 13 (K): ----- -0.099 ----- ----- ----- -0.197 RESID 14 (Y): ----- 0.352 ----- ----- ----- 0.738 RESID 15 (G): ----- ----- ----- ----- ----- 0.972 RESID 16 (S): ----- 0.033 ----- ----- ----- 0.313 RESID 17 (K): ----- -0.304 ----- ----- ----- 0.244 RESID 18 (A): ----- -0.368 ----- ----- ----- -0.786 RESID 19 (V): ----- -0.250 ----- ----- ----- -0.923 RESID 20 (Q): ----- -0.036 ----- ----- ----- 0.182 RESID 21 (W): ----- -0.230 ----- ----- ----- 0.681 RESID 22 (A): ----- 0.280 ----- ----- ----- 0.453 RESID 23 (W): ----- 0.053 ----- ----- ----- 0.626 RESID 24 (A): ----- -0.096 ----- ----- ----- 0.320 RESID 25 (N): ----- 0.007 ----- ----- ----- -0.592 RESID 26 (K): ----- -0.131 ----- ----- ----- -0.331 RESID 27 (G): ----- ----- ----- ----- ----- -0.565 RESID 28 (K): ----- ----- ----- ----- ----- -0.222 RESID 29 (I): ----- 0.294 ----- ----- ----- -0.785 RESID 30 (L): ----- 0.062 ----- ----- ----- 0.665 RESID 31 (D): ----- -0.105 ----- ----- ----- -0.366 RESID 32 (W): ----- 0.050 ----- ----- ----- 0.768 RESID 33 (L): ----- 0.232 ----- ----- ----- 1.073 RESID 34 (N): ----- 0.104 ----- ----- ----- 1.106 RESID 35 (A): ----- -0.049 ----- ----- ----- 0.390 RESID 36 (G): ----- ----- ----- ----- ----- 0.383 RESID 37 (Q): ----- -0.084 ----- ----- ----- -0.763 RESID 38 (A): ----- 0.127 ----- ----- ----- 0.495 RESID 39 (I): ----- -0.458 ----- ----- ----- 0.427 RESID 40 (D): ----- -0.080 ----- ----- ----- -0.036 RESID 41 (W): ----- -0.352 ----- ----- ----- -0.658 RESID 42 (V): ----- -0.258 ----- ----- ----- 0.663 RESID 43 (V): ----- -0.228 ----- ----- ----- -0.189 RESID 44 (S): ----- -0.071 ----- ----- ----- -0.105 RESID 45 (K): ----- -0.162 ----- ----- ----- 0.413 RESID 46 (I): ----- -0.565 ----- ----- ----- 0.371 RESID 47 (K): ----- -0.405 ----- ----- ----- 0.906 RESID 48 (Q): ----- -0.123 ----- ----- ----- -0.289 RESID 49 (I): ----- -0.280 ----- ----- ----- 0.707 RESID 50 (L): ----- -0.036 ----- ----- ----- 0.180 RESID 51 (G): ----- ----- ----- ----- ----- 0.103 RESID 52 (I): ----- -0.066 ----- ----- ----- 0.248 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 55 Average Difference: 0.061 +/- 0.284 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: 0.547 ppm Count: 51 Average Difference: -0.148 +/- 0.532 ppm