For BMRB entry 25472: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.548 -0.092 RESID 2 (D): H 8.618 8.618 8.719 -0.101 RESID 3 (N): HA 4.187 4.187 4.332 -0.145 RESID 3 (N): H 8.447 8.447 8.097 0.350 RESID 4 (K): HA 4.078 4.078 4.809 -0.731 RESID 4 (K): H 8.145 8.145 7.799 0.346 RESID 5 (C): HA 3.570 3.570 4.610 -1.040 RESID 5 (C): H 8.063 8.063 8.755 -0.692 RESID 6 (E): HA 3.330 3.330 4.181 -0.851 RESID 6 (E): H 6.954 6.954 8.105 -1.151 RESID 7 (N): HA 4.794 4.794 4.672 0.122 RESID 7 (N): H 7.129 7.129 7.847 -0.718 RESID 8 (S): HA 4.648 4.648 4.549 0.099 RESID 8 (S): H 6.945 6.945 8.333 -1.388 RESID 9 (L): HA 4.215 4.215 4.029 0.186 RESID 9 (L): H 8.672 8.672 8.909 -0.237 RESID 10 (R): HA 3.905 3.905 4.031 -0.126 RESID 10 (R): H 8.201 8.201 8.489 -0.288 RESID 11 (R): HA 3.762 3.762 4.380 -0.618 RESID 11 (R): H 7.485 7.485 7.823 -0.338 RESID 12 (E): HA 4.195 4.195 4.178 0.017 RESID 12 (E): H 8.089 8.089 7.501 0.588 RESID 13 (I): HA 3.720 3.720 3.703 0.017 RESID 13 (I): H 8.829 8.829 8.363 0.466 RESID 14 (A): HA 4.218 4.218 3.928 0.290 RESID 14 (A): H 8.050 8.050 7.696 0.354 RESID 15 (C): HA 5.030 5.030 4.163 0.867 RESID 15 (C): H 9.106 9.106 7.970 1.136 RESID 16 (G): H 8.545 8.545 8.091 0.454 RESID 17 (Q): HA 4.153 4.153 3.862 0.291 RESID 17 (Q): H 8.031 8.031 7.892 0.139 RESID 18 (C): HA 3.626 3.626 4.116 -0.490 RESID 18 (C): H 9.267 9.267 8.979 0.288 RESID 19 (R): HA 3.769 3.769 4.206 -0.437 RESID 19 (R): H 8.771 8.771 8.297 0.474 RESID 20 (D): HA 4.387 4.387 4.764 -0.377 RESID 20 (D): H 7.462 7.462 7.761 -0.299 RESID 21 (K): HA 4.198 4.198 4.416 -0.218 RESID 21 (K): H 7.298 7.298 8.092 -0.794 RESID 22 (V): HA 3.711 3.711 4.266 -0.555 RESID 22 (V): H 8.051 8.051 7.951 0.100 RESID 23 (K): HA 3.965 3.965 4.662 -0.697 RESID 23 (K): H 8.112 8.112 7.971 0.141 RESID 24 (T): HA 4.385 4.385 4.497 -0.112 RESID 24 (T): H 7.255 7.255 7.965 -0.710 RESID 25 (D): HA 4.399 4.399 4.563 -0.164 RESID 25 (D): H 8.909 8.909 8.762 0.147 RESID 26 (G): H 8.948 8.948 8.227 0.721 RESID 27 (Y): HA 3.770 3.770 4.787 -1.017 RESID 27 (Y): H 7.660 7.660 7.967 -0.307 RESID 28 (F): HA 3.848 3.848 4.235 -0.387 RESID 28 (F): H 9.131 9.131 7.917 1.214 RESID 29 (Y): HA 3.666 3.666 3.419 0.247 RESID 29 (Y): H 8.263 8.263 7.801 0.462 RESID 30 (E): HA 3.549 3.549 3.892 -0.343 RESID 30 (E): H 7.623 7.623 8.852 -1.229 RESID 31 (C): HA 3.590 3.590 4.797 -1.207 RESID 31 (C): H 8.755 8.755 8.172 0.583 RESID 32 (C): HA 3.837 3.837 3.970 -0.133 RESID 32 (C): H 8.015 8.015 8.152 -0.137 RESID 33 (T): HA 4.515 4.515 4.087 0.428 RESID 33 (T): H 7.160 7.160 7.486 -0.326 RESID 34 (S): HA 4.790 4.790 4.485 0.305 RESID 34 (S): H 8.459 8.459 7.939 0.520 RESID 35 (D): HA 4.447 4.447 4.677 -0.230 RESID 35 (D): H 9.395 9.395 8.856 0.539 RESID 36 (S): HA 4.197 4.197 4.197 -0.000 RESID 36 (S): H 8.411 8.411 8.771 -0.360 RESID 37 (T): HA 3.981 3.981 4.103 -0.122 RESID 37 (T): H 7.668 7.668 7.964 -0.296 RESID 38 (F): HA 4.592 4.592 4.022 0.570 RESID 38 (F): H 8.413 8.413 7.636 0.777 RESID 39 (K): HA 3.711 3.711 3.098 0.613 RESID 39 (K): H 8.190 8.190 7.906 0.284 RESID 40 (K): HA 4.031 4.031 4.144 -0.113 RESID 40 (K): H 7.251 7.251 7.983 -0.732 RESID 41 (C): HA 4.524 4.524 4.387 0.137 RESID 41 (C): H 8.175 8.175 7.838 0.337 RESID 42 (Q): HA 3.652 3.652 3.862 -0.210 RESID 42 (Q): H 8.073 8.073 8.685 -0.612 RESID 43 (D): HA 4.267 4.267 4.251 0.016 RESID 43 (D): H 7.567 7.567 7.701 -0.134 RESID 44 (L): HA 4.127 4.127 4.216 -0.089 RESID 44 (L): H 7.827 7.827 7.595 0.232 RESID 45 (L): HA 4.168 4.168 4.141 0.027 RESID 45 (L): H 7.349 7.349 7.889 -0.540 N HA C CA CB H RESID 3 (N): ----- -0.145 ----- ----- ----- 0.350 RESID 4 (K): ----- -0.731 ----- ----- ----- 0.346 RESID 5 (C): ----- -1.040 ----- ----- ----- -0.692 RESID 6 (E): ----- -0.851 ----- ----- ----- -1.151 RESID 7 (N): ----- 0.122 ----- ----- ----- -0.718 RESID 8 (S): ----- 0.099 ----- ----- ----- -1.388 RESID 9 (L): ----- 0.186 ----- ----- ----- -0.237 RESID 10 (R): ----- -0.126 ----- ----- ----- -0.288 RESID 11 (R): ----- -0.618 ----- ----- ----- -0.338 RESID 12 (E): ----- 0.017 ----- ----- ----- 0.588 RESID 13 (I): ----- 0.017 ----- ----- ----- 0.466 RESID 14 (A): ----- 0.290 ----- ----- ----- 0.354 RESID 15 (C): ----- 0.867 ----- ----- ----- 1.136 RESID 16 (G): ----- ----- ----- ----- ----- 0.454 RESID 17 (Q): ----- 0.291 ----- ----- ----- 0.139 RESID 18 (C): ----- -0.490 ----- ----- ----- 0.288 RESID 19 (R): ----- -0.437 ----- ----- ----- 0.474 RESID 20 (D): ----- -0.377 ----- ----- ----- -0.299 RESID 21 (K): ----- -0.218 ----- ----- ----- -0.794 RESID 22 (V): ----- -0.555 ----- ----- ----- 0.100 RESID 23 (K): ----- -0.697 ----- ----- ----- 0.141 RESID 24 (T): ----- -0.112 ----- ----- ----- -0.710 RESID 25 (D): ----- -0.164 ----- ----- ----- 0.147 RESID 26 (G): ----- ----- ----- ----- ----- 0.721 RESID 27 (Y): ----- -1.017 ----- ----- ----- -0.307 RESID 28 (F): ----- -0.387 ----- ----- ----- 1.214 RESID 29 (Y): ----- 0.247 ----- ----- ----- 0.462 RESID 30 (E): ----- -0.343 ----- ----- ----- -1.229 RESID 31 (C): ----- -1.207 ----- ----- ----- 0.583 RESID 32 (C): ----- -0.133 ----- ----- ----- -0.137 RESID 33 (T): ----- 0.428 ----- ----- ----- -0.326 RESID 34 (S): ----- 0.305 ----- ----- ----- 0.520 RESID 35 (D): ----- -0.230 ----- ----- ----- 0.539 RESID 36 (S): ----- -0.000 ----- ----- ----- -0.360 RESID 37 (T): ----- -0.122 ----- ----- ----- -0.296 RESID 38 (F): ----- 0.570 ----- ----- ----- 0.777 RESID 39 (K): ----- 0.613 ----- ----- ----- 0.284 RESID 40 (K): ----- -0.113 ----- ----- ----- -0.732 RESID 41 (C): ----- 0.137 ----- ----- ----- 0.337 RESID 42 (Q): ----- -0.210 ----- ----- ----- -0.612 RESID 43 (D): ----- 0.016 ----- ----- ----- -0.134 RESID 44 (L): ----- -0.089 ----- ----- ----- 0.232 RESID 45 (L): ----- 0.027 ----- ----- ----- -0.540 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 46 Average Difference: 0.124 +/- 0.439 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: 0.597 ppm Count: 44 Average Difference: 0.017 +/- 0.603 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.679 -0.223 RESID 2 (D): H 8.618 8.618 8.420 0.198 RESID 3 (N): HA 4.187 4.187 4.821 -0.634 RESID 3 (N): H 8.447 8.447 8.485 -0.038 RESID 4 (K): HA 4.078 4.078 4.431 -0.353 RESID 4 (K): H 8.145 8.145 7.790 0.355 RESID 5 (C): HA 3.570 3.570 4.415 -0.845 RESID 5 (C): H 8.063 8.063 8.320 -0.257 RESID 6 (E): HA 3.330 3.330 4.296 -0.966 RESID 6 (E): H 6.954 6.954 8.197 -1.244 RESID 7 (N): HA 4.794 4.794 4.603 0.191 RESID 7 (N): H 7.129 7.129 7.956 -0.827 RESID 8 (S): HA 4.648 4.648 4.826 -0.178 RESID 8 (S): H 6.945 6.945 7.849 -0.904 RESID 9 (L): HA 4.215 4.215 4.217 -0.002 RESID 9 (L): H 8.672 8.672 8.832 -0.160 RESID 10 (R): HA 3.905 3.905 4.056 -0.151 RESID 10 (R): H 8.201 8.201 8.714 -0.513 RESID 11 (R): HA 3.762 3.762 4.278 -0.516 RESID 11 (R): H 7.485 7.485 7.873 -0.388 RESID 12 (E): HA 4.195 4.195 4.293 -0.098 RESID 12 (E): H 8.089 8.089 7.610 0.479 RESID 13 (I): HA 3.720 3.720 3.699 0.021 RESID 13 (I): H 8.829 8.829 8.242 0.587 RESID 14 (A): HA 4.218 4.218 3.945 0.273 RESID 14 (A): H 8.050 8.050 8.368 -0.318 RESID 15 (C): HA 5.030 5.030 4.350 0.680 RESID 15 (C): H 9.106 9.106 8.030 1.076 RESID 16 (G): H 8.545 8.545 7.983 0.562 RESID 17 (Q): HA 4.153 4.153 3.848 0.305 RESID 17 (Q): H 8.031 8.031 7.803 0.228 RESID 18 (C): HA 3.626 3.626 4.157 -0.531 RESID 18 (C): H 9.267 9.267 7.968 1.299 RESID 19 (R): HA 3.769 3.769 4.518 -0.749 RESID 19 (R): H 8.771 8.771 8.082 0.689 RESID 20 (D): HA 4.387 4.387 4.760 -0.373 RESID 20 (D): H 7.462 7.462 7.977 -0.515 RESID 21 (K): HA 4.198 4.198 4.352 -0.154 RESID 21 (K): H 7.298 7.298 8.120 -0.822 RESID 22 (V): HA 3.711 3.711 4.148 -0.437 RESID 22 (V): H 8.051 8.051 7.881 0.170 RESID 23 (K): HA 3.965 3.965 4.543 -0.578 RESID 23 (K): H 8.112 8.112 7.852 0.260 RESID 24 (T): HA 4.385 4.385 4.678 -0.293 RESID 24 (T): H 7.255 7.255 7.864 -0.609 RESID 25 (D): HA 4.399 4.399 4.587 -0.188 RESID 25 (D): H 8.909 8.909 8.671 0.238 RESID 26 (G): H 8.948 8.948 8.202 0.746 RESID 27 (Y): HA 3.770 3.770 4.510 -0.740 RESID 27 (Y): H 7.660 7.660 7.781 -0.121 RESID 28 (F): HA 3.848 3.848 4.067 -0.219 RESID 28 (F): H 9.131 9.131 8.124 1.007 RESID 29 (Y): HA 3.666 3.666 3.666 -0.000 RESID 29 (Y): H 8.263 8.263 8.156 0.107 RESID 30 (E): HA 3.549 3.549 3.940 -0.391 RESID 30 (E): H 7.623 7.623 8.149 -0.526 RESID 31 (C): HA 3.590 3.590 4.157 -0.567 RESID 31 (C): H 8.755 8.755 7.698 1.057 RESID 32 (C): HA 3.837 3.837 3.972 -0.135 RESID 32 (C): H 8.015 8.015 7.822 0.193 RESID 33 (T): HA 4.515 4.515 4.062 0.453 RESID 33 (T): H 7.160 7.160 7.470 -0.310 RESID 34 (S): HA 4.790 4.790 4.319 0.471 RESID 34 (S): H 8.459 8.459 8.223 0.236 RESID 35 (D): HA 4.447 4.447 4.601 -0.154 RESID 35 (D): H 9.395 9.395 8.765 0.630 RESID 36 (S): HA 4.197 4.197 4.268 -0.071 RESID 36 (S): H 8.411 8.411 8.668 -0.257 RESID 37 (T): HA 3.981 3.981 4.106 -0.125 RESID 37 (T): H 7.668 7.668 7.595 0.073 RESID 38 (F): HA 4.592 4.592 4.238 0.354 RESID 38 (F): H 8.413 8.413 7.674 0.739 RESID 39 (K): HA 3.711 3.711 3.744 -0.033 RESID 39 (K): H 8.190 8.190 8.504 -0.314 RESID 40 (K): HA 4.031 4.031 4.247 -0.216 RESID 40 (K): H 7.251 7.251 7.610 -0.359 RESID 41 (C): HA 4.524 4.524 4.615 -0.091 RESID 41 (C): H 8.175 8.175 8.011 0.164 RESID 42 (Q): HA 3.652 3.652 3.877 -0.225 RESID 42 (Q): H 8.073 8.073 8.434 -0.361 RESID 43 (D): HA 4.267 4.267 4.573 -0.306 RESID 43 (D): H 7.567 7.567 7.955 -0.388 RESID 44 (L): HA 4.127 4.127 4.139 -0.012 RESID 44 (L): H 7.827 7.827 7.491 0.336 RESID 45 (L): HA 4.168 4.168 4.258 -0.090 RESID 45 (L): H 7.349 7.349 7.856 -0.507 N HA C CA CB H RESID 3 (N): ----- -0.634 ----- ----- ----- -0.038 RESID 4 (K): ----- -0.353 ----- ----- ----- 0.355 RESID 5 (C): ----- -0.845 ----- ----- ----- -0.257 RESID 6 (E): ----- -0.966 ----- ----- ----- -1.244 RESID 7 (N): ----- 0.191 ----- ----- ----- -0.827 RESID 8 (S): ----- -0.178 ----- ----- ----- -0.904 RESID 9 (L): ----- -0.002 ----- ----- ----- -0.160 RESID 10 (R): ----- -0.151 ----- ----- ----- -0.513 RESID 11 (R): ----- -0.516 ----- ----- ----- -0.388 RESID 12 (E): ----- -0.098 ----- ----- ----- 0.479 RESID 13 (I): ----- 0.021 ----- ----- ----- 0.587 RESID 14 (A): ----- 0.273 ----- ----- ----- -0.318 RESID 15 (C): ----- 0.680 ----- ----- ----- 1.076 RESID 16 (G): ----- ----- ----- ----- ----- 0.562 RESID 17 (Q): ----- 0.305 ----- ----- ----- 0.228 RESID 18 (C): ----- -0.531 ----- ----- ----- 1.299 RESID 19 (R): ----- -0.749 ----- ----- ----- 0.689 RESID 20 (D): ----- -0.373 ----- ----- ----- -0.515 RESID 21 (K): ----- -0.154 ----- ----- ----- -0.822 RESID 22 (V): ----- -0.437 ----- ----- ----- 0.170 RESID 23 (K): ----- -0.578 ----- ----- ----- 0.260 RESID 24 (T): ----- -0.293 ----- ----- ----- -0.609 RESID 25 (D): ----- -0.188 ----- ----- ----- 0.238 RESID 26 (G): ----- ----- ----- ----- ----- 0.746 RESID 27 (Y): ----- -0.740 ----- ----- ----- -0.121 RESID 28 (F): ----- -0.219 ----- ----- ----- 1.007 RESID 29 (Y): ----- -0.000 ----- ----- ----- 0.107 RESID 30 (E): ----- -0.391 ----- ----- ----- -0.526 RESID 31 (C): ----- -0.567 ----- ----- ----- 1.057 RESID 32 (C): ----- -0.135 ----- ----- ----- 0.193 RESID 33 (T): ----- 0.453 ----- ----- ----- -0.310 RESID 34 (S): ----- 0.471 ----- ----- ----- 0.236 RESID 35 (D): ----- -0.154 ----- ----- ----- 0.630 RESID 36 (S): ----- -0.071 ----- ----- ----- -0.257 RESID 37 (T): ----- -0.125 ----- ----- ----- 0.073 RESID 38 (F): ----- 0.354 ----- ----- ----- 0.739 RESID 39 (K): ----- -0.033 ----- ----- ----- -0.314 RESID 40 (K): ----- -0.216 ----- ----- ----- -0.359 RESID 41 (C): ----- -0.091 ----- ----- ----- 0.164 RESID 42 (Q): ----- -0.225 ----- ----- ----- -0.361 RESID 43 (D): ----- -0.306 ----- ----- ----- -0.388 RESID 44 (L): ----- -0.012 ----- ----- ----- 0.336 RESID 45 (L): ----- -0.090 ----- ----- ----- -0.507 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 46 Average Difference: 0.136 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 44 Average Difference: -0.038 +/- 0.582 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.664 -0.208 RESID 2 (D): H 8.618 8.618 8.255 0.363 RESID 3 (N): HA 4.187 4.187 4.878 -0.691 RESID 3 (N): H 8.447 8.447 8.234 0.213 RESID 4 (K): HA 4.078 4.078 4.386 -0.308 RESID 4 (K): H 8.145 8.145 7.991 0.154 RESID 5 (C): HA 3.570 3.570 4.287 -0.717 RESID 5 (C): H 8.063 8.063 8.297 -0.234 RESID 6 (E): HA 3.330 3.330 4.403 -1.073 RESID 6 (E): H 6.954 6.954 7.845 -0.891 RESID 7 (N): HA 4.794 4.794 4.592 0.202 RESID 7 (N): H 7.129 7.129 8.090 -0.961 RESID 8 (S): HA 4.648 4.648 4.657 -0.009 RESID 8 (S): H 6.945 6.945 8.107 -1.162 RESID 9 (L): HA 4.215 4.215 4.172 0.043 RESID 9 (L): H 8.672 8.672 8.694 -0.022 RESID 10 (R): HA 3.905 3.905 4.028 -0.123 RESID 10 (R): H 8.201 8.201 7.806 0.395 RESID 11 (R): HA 3.762 3.762 4.162 -0.400 RESID 11 (R): H 7.485 7.485 7.645 -0.160 RESID 12 (E): HA 4.195 4.195 4.207 -0.012 RESID 12 (E): H 8.089 8.089 7.673 0.416 RESID 13 (I): HA 3.720 3.720 3.687 0.033 RESID 13 (I): H 8.829 8.829 8.377 0.452 RESID 14 (A): HA 4.218 4.218 3.928 0.290 RESID 14 (A): H 8.050 8.050 8.202 -0.152 RESID 15 (C): HA 5.030 5.030 4.215 0.815 RESID 15 (C): H 9.106 9.106 8.040 1.066 RESID 16 (G): H 8.545 8.545 8.254 0.291 RESID 17 (Q): HA 4.153 4.153 3.921 0.232 RESID 17 (Q): H 8.031 8.031 7.954 0.077 RESID 18 (C): HA 3.626 3.626 4.096 -0.470 RESID 18 (C): H 9.267 9.267 8.318 0.950 RESID 19 (R): HA 3.769 3.769 4.286 -0.517 RESID 19 (R): H 8.771 8.771 8.149 0.622 RESID 20 (D): HA 4.387 4.387 4.770 -0.383 RESID 20 (D): H 7.462 7.462 8.150 -0.688 RESID 21 (K): HA 4.198 4.198 4.334 -0.136 RESID 21 (K): H 7.298 7.298 7.827 -0.529 RESID 22 (V): HA 3.711 3.711 4.072 -0.361 RESID 22 (V): H 8.051 8.051 7.819 0.232 RESID 23 (K): HA 3.965 3.965 4.395 -0.430 RESID 23 (K): H 8.112 8.112 8.214 -0.102 RESID 24 (T): HA 4.385 4.385 4.604 -0.219 RESID 24 (T): H 7.255 7.255 7.798 -0.543 RESID 25 (D): HA 4.399 4.399 4.582 -0.183 RESID 25 (D): H 8.909 8.909 8.702 0.207 RESID 26 (G): H 8.948 8.948 7.625 1.323 RESID 27 (Y): HA 3.770 3.770 4.246 -0.476 RESID 27 (Y): H 7.660 7.660 7.798 -0.138 RESID 28 (F): HA 3.848 3.848 4.092 -0.244 RESID 28 (F): H 9.131 9.131 8.136 0.995 RESID 29 (Y): HA 3.666 3.666 3.467 0.199 RESID 29 (Y): H 8.263 8.263 7.860 0.403 RESID 30 (E): HA 3.549 3.549 3.926 -0.377 RESID 30 (E): H 7.623 7.623 8.151 -0.528 RESID 31 (C): HA 3.590 3.590 4.350 -0.760 RESID 31 (C): H 8.755 8.755 8.165 0.590 RESID 32 (C): HA 3.837 3.837 3.974 -0.137 RESID 32 (C): H 8.015 8.015 7.869 0.146 RESID 33 (T): HA 4.515 4.515 4.236 0.279 RESID 33 (T): H 7.160 7.160 7.606 -0.446 RESID 34 (S): HA 4.790 4.790 4.466 0.324 RESID 34 (S): H 8.459 8.459 8.236 0.223 RESID 35 (D): HA 4.447 4.447 4.783 -0.336 RESID 35 (D): H 9.395 9.395 8.982 0.413 RESID 36 (S): HA 4.197 4.197 4.180 0.017 RESID 36 (S): H 8.411 8.411 8.526 -0.115 RESID 37 (T): HA 3.981 3.981 4.235 -0.254 RESID 37 (T): H 7.668 7.668 7.776 -0.108 RESID 38 (F): HA 4.592 4.592 4.202 0.390 RESID 38 (F): H 8.413 8.413 7.774 0.639 RESID 39 (K): HA 3.711 3.711 3.590 0.121 RESID 39 (K): H 8.190 8.190 8.418 -0.228 RESID 40 (K): HA 4.031 4.031 4.145 -0.114 RESID 40 (K): H 7.251 7.251 8.028 -0.777 RESID 41 (C): HA 4.524 4.524 4.242 0.282 RESID 41 (C): H 8.175 8.175 7.909 0.266 RESID 42 (Q): HA 3.652 3.652 3.865 -0.213 RESID 42 (Q): H 8.073 8.073 8.108 -0.035 RESID 43 (D): HA 4.267 4.267 4.389 -0.122 RESID 43 (D): H 7.567 7.567 7.674 -0.107 RESID 44 (L): HA 4.127 4.127 4.100 0.027 RESID 44 (L): H 7.827 7.827 7.921 -0.094 RESID 45 (L): HA 4.168 4.168 4.108 0.060 RESID 45 (L): H 7.349 7.349 7.789 -0.440 N HA C CA CB H RESID 3 (N): ----- -0.691 ----- ----- ----- 0.213 RESID 4 (K): ----- -0.308 ----- ----- ----- 0.154 RESID 5 (C): ----- -0.717 ----- ----- ----- -0.234 RESID 6 (E): ----- -1.073 ----- ----- ----- -0.891 RESID 7 (N): ----- 0.202 ----- ----- ----- -0.961 RESID 8 (S): ----- -0.009 ----- ----- ----- -1.162 RESID 9 (L): ----- 0.043 ----- ----- ----- -0.022 RESID 10 (R): ----- -0.123 ----- ----- ----- 0.395 RESID 11 (R): ----- -0.400 ----- ----- ----- -0.160 RESID 12 (E): ----- -0.012 ----- ----- ----- 0.416 RESID 13 (I): ----- 0.033 ----- ----- ----- 0.452 RESID 14 (A): ----- 0.290 ----- ----- ----- -0.152 RESID 15 (C): ----- 0.815 ----- ----- ----- 1.066 RESID 16 (G): ----- ----- ----- ----- ----- 0.291 RESID 17 (Q): ----- 0.232 ----- ----- ----- 0.077 RESID 18 (C): ----- -0.470 ----- ----- ----- 0.950 RESID 19 (R): ----- -0.517 ----- ----- ----- 0.622 RESID 20 (D): ----- -0.383 ----- ----- ----- -0.688 RESID 21 (K): ----- -0.136 ----- ----- ----- -0.529 RESID 22 (V): ----- -0.361 ----- ----- ----- 0.232 RESID 23 (K): ----- -0.430 ----- ----- ----- -0.102 RESID 24 (T): ----- -0.219 ----- ----- ----- -0.543 RESID 25 (D): ----- -0.183 ----- ----- ----- 0.207 RESID 26 (G): ----- ----- ----- ----- ----- 1.323 RESID 27 (Y): ----- -0.476 ----- ----- ----- -0.138 RESID 28 (F): ----- -0.244 ----- ----- ----- 0.995 RESID 29 (Y): ----- 0.199 ----- ----- ----- 0.403 RESID 30 (E): ----- -0.377 ----- ----- ----- -0.528 RESID 31 (C): ----- -0.760 ----- ----- ----- 0.590 RESID 32 (C): ----- -0.137 ----- ----- ----- 0.146 RESID 33 (T): ----- 0.279 ----- ----- ----- -0.446 RESID 34 (S): ----- 0.324 ----- ----- ----- 0.223 RESID 35 (D): ----- -0.336 ----- ----- ----- 0.413 RESID 36 (S): ----- 0.017 ----- ----- ----- -0.115 RESID 37 (T): ----- -0.254 ----- ----- ----- -0.108 RESID 38 (F): ----- 0.390 ----- ----- ----- 0.639 RESID 39 (K): ----- 0.121 ----- ----- ----- -0.228 RESID 40 (K): ----- -0.114 ----- ----- ----- -0.777 RESID 41 (C): ----- 0.282 ----- ----- ----- 0.266 RESID 42 (Q): ----- -0.213 ----- ----- ----- -0.035 RESID 43 (D): ----- -0.122 ----- ----- ----- -0.107 RESID 44 (L): ----- 0.027 ----- ----- ----- -0.094 RESID 45 (L): ----- 0.060 ----- ----- ----- -0.440 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 46 Average Difference: 0.123 +/- 0.350 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: 44 Average Difference: -0.045 +/- 0.547 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.635 -0.179 RESID 2 (D): H 8.618 8.618 8.565 0.053 RESID 3 (N): HA 4.187 4.187 4.849 -0.662 RESID 3 (N): H 8.447 8.447 7.907 0.540 RESID 4 (K): HA 4.078 4.078 4.411 -0.333 RESID 4 (K): H 8.145 8.145 7.784 0.361 RESID 5 (C): HA 3.570 3.570 4.313 -0.743 RESID 5 (C): H 8.063 8.063 8.711 -0.648 RESID 6 (E): HA 3.330 3.330 4.346 -1.016 RESID 6 (E): H 6.954 6.954 8.014 -1.060 RESID 7 (N): HA 4.794 4.794 4.745 0.049 RESID 7 (N): H 7.129 7.129 7.936 -0.807 RESID 8 (S): HA 4.648 4.648 4.361 0.287 RESID 8 (S): H 6.945 6.945 8.387 -1.442 RESID 9 (L): HA 4.215 4.215 4.441 -0.226 RESID 9 (L): H 8.672 8.672 8.603 0.069 RESID 10 (R): HA 3.905 3.905 3.884 0.021 RESID 10 (R): H 8.201 8.201 7.822 0.379 RESID 11 (R): HA 3.762 3.762 4.225 -0.463 RESID 11 (R): H 7.485 7.485 8.242 -0.757 RESID 12 (E): HA 4.195 4.195 4.163 0.032 RESID 12 (E): H 8.089 8.089 7.712 0.377 RESID 13 (I): HA 3.720 3.720 3.665 0.055 RESID 13 (I): H 8.829 8.829 8.064 0.765 RESID 14 (A): HA 4.218 4.218 3.939 0.279 RESID 14 (A): H 8.050 8.050 7.646 0.404 RESID 15 (C): HA 5.030 5.030 4.323 0.707 RESID 15 (C): H 9.106 9.106 8.121 0.985 RESID 16 (G): H 8.545 8.545 7.819 0.726 RESID 17 (Q): HA 4.153 4.153 3.874 0.279 RESID 17 (Q): H 8.031 8.031 8.120 -0.089 RESID 18 (C): HA 3.626 3.626 4.161 -0.535 RESID 18 (C): H 9.267 9.267 8.050 1.217 RESID 19 (R): HA 3.769 3.769 4.329 -0.560 RESID 19 (R): H 8.771 8.771 7.982 0.789 RESID 20 (D): HA 4.387 4.387 4.740 -0.353 RESID 20 (D): H 7.462 7.462 7.917 -0.455 RESID 21 (K): HA 4.198 4.198 4.467 -0.269 RESID 21 (K): H 7.298 7.298 7.832 -0.534 RESID 22 (V): HA 3.711 3.711 4.192 -0.481 RESID 22 (V): H 8.051 8.051 7.748 0.303 RESID 23 (K): HA 3.965 3.965 4.380 -0.415 RESID 23 (K): H 8.112 8.112 8.255 -0.143 RESID 24 (T): HA 4.385 4.385 4.637 -0.252 RESID 24 (T): H 7.255 7.255 7.806 -0.551 RESID 25 (D): HA 4.399 4.399 4.677 -0.278 RESID 25 (D): H 8.909 8.909 8.767 0.142 RESID 26 (G): H 8.948 8.948 7.983 0.965 RESID 27 (Y): HA 3.770 3.770 4.231 -0.461 RESID 27 (Y): H 7.660 7.660 7.966 -0.306 RESID 28 (F): HA 3.848 3.848 4.138 -0.290 RESID 28 (F): H 9.131 9.131 8.086 1.045 RESID 29 (Y): HA 3.666 3.666 3.268 0.398 RESID 29 (Y): H 8.263 8.263 8.022 0.241 RESID 30 (E): HA 3.549 3.549 3.952 -0.403 RESID 30 (E): H 7.623 7.623 7.952 -0.329 RESID 31 (C): HA 3.590 3.590 4.389 -0.799 RESID 31 (C): H 8.755 8.755 8.138 0.617 RESID 32 (C): HA 3.837 3.837 4.052 -0.215 RESID 32 (C): H 8.015 8.015 7.966 0.049 RESID 33 (T): HA 4.515 4.515 4.106 0.409 RESID 33 (T): H 7.160 7.160 7.667 -0.507 RESID 34 (S): HA 4.790 4.790 4.394 0.396 RESID 34 (S): H 8.459 8.459 7.840 0.619 RESID 35 (D): HA 4.447 4.447 4.689 -0.242 RESID 35 (D): H 9.395 9.395 8.802 0.593 RESID 36 (S): HA 4.197 4.197 4.229 -0.032 RESID 36 (S): H 8.411 8.411 8.761 -0.350 RESID 37 (T): HA 3.981 3.981 4.455 -0.474 RESID 37 (T): H 7.668 7.668 7.505 0.163 RESID 38 (F): HA 4.592 4.592 4.350 0.242 RESID 38 (F): H 8.413 8.413 7.633 0.780 RESID 39 (K): HA 3.711 3.711 3.508 0.203 RESID 39 (K): H 8.190 8.190 8.448 -0.258 RESID 40 (K): HA 4.031 4.031 4.207 -0.176 RESID 40 (K): H 7.251 7.251 7.483 -0.232 RESID 41 (C): HA 4.524 4.524 4.326 0.198 RESID 41 (C): H 8.175 8.175 7.604 0.571 RESID 42 (Q): HA 3.652 3.652 3.793 -0.141 RESID 42 (Q): H 8.073 8.073 8.009 0.064 RESID 43 (D): HA 4.267 4.267 4.409 -0.142 RESID 43 (D): H 7.567 7.567 7.829 -0.262 RESID 44 (L): HA 4.127 4.127 4.159 -0.032 RESID 44 (L): H 7.827 7.827 8.085 -0.258 RESID 45 (L): HA 4.168 4.168 4.071 0.097 RESID 45 (L): H 7.349 7.349 7.902 -0.553 N HA C CA CB H RESID 3 (N): ----- -0.662 ----- ----- ----- 0.540 RESID 4 (K): ----- -0.333 ----- ----- ----- 0.361 RESID 5 (C): ----- -0.743 ----- ----- ----- -0.648 RESID 6 (E): ----- -1.016 ----- ----- ----- -1.060 RESID 7 (N): ----- 0.049 ----- ----- ----- -0.807 RESID 8 (S): ----- 0.287 ----- ----- ----- -1.442 RESID 9 (L): ----- -0.226 ----- ----- ----- 0.069 RESID 10 (R): ----- 0.021 ----- ----- ----- 0.379 RESID 11 (R): ----- -0.463 ----- ----- ----- -0.757 RESID 12 (E): ----- 0.032 ----- ----- ----- 0.377 RESID 13 (I): ----- 0.055 ----- ----- ----- 0.765 RESID 14 (A): ----- 0.279 ----- ----- ----- 0.404 RESID 15 (C): ----- 0.707 ----- ----- ----- 0.985 RESID 16 (G): ----- ----- ----- ----- ----- 0.726 RESID 17 (Q): ----- 0.279 ----- ----- ----- -0.089 RESID 18 (C): ----- -0.535 ----- ----- ----- 1.217 RESID 19 (R): ----- -0.560 ----- ----- ----- 0.789 RESID 20 (D): ----- -0.353 ----- ----- ----- -0.455 RESID 21 (K): ----- -0.269 ----- ----- ----- -0.534 RESID 22 (V): ----- -0.481 ----- ----- ----- 0.303 RESID 23 (K): ----- -0.415 ----- ----- ----- -0.143 RESID 24 (T): ----- -0.252 ----- ----- ----- -0.551 RESID 25 (D): ----- -0.278 ----- ----- ----- 0.142 RESID 26 (G): ----- ----- ----- ----- ----- 0.965 RESID 27 (Y): ----- -0.461 ----- ----- ----- -0.306 RESID 28 (F): ----- -0.290 ----- ----- ----- 1.045 RESID 29 (Y): ----- 0.398 ----- ----- ----- 0.241 RESID 30 (E): ----- -0.403 ----- ----- ----- -0.329 RESID 31 (C): ----- -0.799 ----- ----- ----- 0.617 RESID 32 (C): ----- -0.215 ----- ----- ----- 0.049 RESID 33 (T): ----- 0.409 ----- ----- ----- -0.507 RESID 34 (S): ----- 0.396 ----- ----- ----- 0.619 RESID 35 (D): ----- -0.242 ----- ----- ----- 0.593 RESID 36 (S): ----- -0.032 ----- ----- ----- -0.350 RESID 37 (T): ----- -0.474 ----- ----- ----- 0.163 RESID 38 (F): ----- 0.242 ----- ----- ----- 0.780 RESID 39 (K): ----- 0.203 ----- ----- ----- -0.258 RESID 40 (K): ----- -0.176 ----- ----- ----- -0.232 RESID 41 (C): ----- 0.198 ----- ----- ----- 0.571 RESID 42 (Q): ----- -0.141 ----- ----- ----- 0.064 RESID 43 (D): ----- -0.142 ----- ----- ----- -0.262 RESID 44 (L): ----- -0.032 ----- ----- ----- -0.258 RESID 45 (L): ----- 0.097 ----- ----- ----- -0.553 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 46 Average Difference: 0.108 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 44 Average Difference: -0.074 +/- 0.608 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.740 -0.284 RESID 2 (D): H 8.618 8.618 8.073 0.545 RESID 3 (N): HA 4.187 4.187 4.822 -0.635 RESID 3 (N): H 8.447 8.447 8.180 0.267 RESID 4 (K): HA 4.078 4.078 4.627 -0.549 RESID 4 (K): H 8.145 8.145 7.993 0.152 RESID 5 (C): HA 3.570 3.570 4.521 -0.951 RESID 5 (C): H 8.063 8.063 8.318 -0.255 RESID 6 (E): HA 3.330 3.330 4.291 -0.961 RESID 6 (E): H 6.954 6.954 8.136 -1.182 RESID 7 (N): HA 4.794 4.794 4.622 0.172 RESID 7 (N): H 7.129 7.129 7.882 -0.753 RESID 8 (S): HA 4.648 4.648 4.680 -0.032 RESID 8 (S): H 6.945 6.945 8.117 -1.172 RESID 9 (L): HA 4.215 4.215 4.410 -0.195 RESID 9 (L): H 8.672 8.672 8.801 -0.129 RESID 10 (R): HA 3.905 3.905 4.083 -0.178 RESID 10 (R): H 8.201 8.201 8.647 -0.446 RESID 11 (R): HA 3.762 3.762 4.141 -0.379 RESID 11 (R): H 7.485 7.485 8.480 -0.995 RESID 12 (E): HA 4.195 4.195 4.241 -0.046 RESID 12 (E): H 8.089 8.089 7.520 0.569 RESID 13 (I): HA 3.720 3.720 3.601 0.119 RESID 13 (I): H 8.829 8.829 8.445 0.384 RESID 14 (A): HA 4.218 4.218 3.922 0.296 RESID 14 (A): H 8.050 8.050 8.203 -0.153 RESID 15 (C): HA 5.030 5.030 4.197 0.833 RESID 15 (C): H 9.106 9.106 7.965 1.141 RESID 16 (G): H 8.545 8.545 8.324 0.221 RESID 17 (Q): HA 4.153 4.153 3.806 0.347 RESID 17 (Q): H 8.031 8.031 7.706 0.325 RESID 18 (C): HA 3.626 3.626 4.013 -0.387 RESID 18 (C): H 9.267 9.267 8.428 0.839 RESID 19 (R): HA 3.769 3.769 4.096 -0.327 RESID 19 (R): H 8.771 8.771 7.928 0.843 RESID 20 (D): HA 4.387 4.387 4.580 -0.193 RESID 20 (D): H 7.462 7.462 7.619 -0.157 RESID 21 (K): HA 4.198 4.198 4.292 -0.094 RESID 21 (K): H 7.298 7.298 8.012 -0.714 RESID 22 (V): HA 3.711 3.711 4.044 -0.333 RESID 22 (V): H 8.051 8.051 7.844 0.207 RESID 23 (K): HA 3.965 3.965 4.390 -0.425 RESID 23 (K): H 8.112 8.112 8.127 -0.015 RESID 24 (T): HA 4.385 4.385 4.645 -0.260 RESID 24 (T): H 7.255 7.255 7.882 -0.627 RESID 25 (D): HA 4.399 4.399 4.633 -0.234 RESID 25 (D): H 8.909 8.909 8.794 0.115 RESID 26 (G): H 8.948 8.948 8.017 0.931 RESID 27 (Y): HA 3.770 3.770 4.333 -0.563 RESID 27 (Y): H 7.660 7.660 7.711 -0.051 RESID 28 (F): HA 3.848 3.848 4.143 -0.295 RESID 28 (F): H 9.131 9.131 8.138 0.993 RESID 29 (Y): HA 3.666 3.666 3.479 0.187 RESID 29 (Y): H 8.263 8.263 8.034 0.229 RESID 30 (E): HA 3.549 3.549 3.859 -0.310 RESID 30 (E): H 7.623 7.623 7.859 -0.236 RESID 31 (C): HA 3.590 3.590 4.425 -0.835 RESID 31 (C): H 8.755 8.755 8.105 0.650 RESID 32 (C): HA 3.837 3.837 3.977 -0.140 RESID 32 (C): H 8.015 8.015 7.934 0.081 RESID 33 (T): HA 4.515 4.515 4.003 0.512 RESID 33 (T): H 7.160 7.160 7.586 -0.426 RESID 34 (S): HA 4.790 4.790 4.471 0.319 RESID 34 (S): H 8.459 8.459 7.874 0.585 RESID 35 (D): HA 4.447 4.447 4.656 -0.209 RESID 35 (D): H 9.395 9.395 9.018 0.377 RESID 36 (S): HA 4.197 4.197 4.348 -0.151 RESID 36 (S): H 8.411 8.411 8.523 -0.112 RESID 37 (T): HA 3.981 3.981 4.419 -0.438 RESID 37 (T): H 7.668 7.668 7.383 0.285 RESID 38 (F): HA 4.592 4.592 4.410 0.182 RESID 38 (F): H 8.413 8.413 7.774 0.639 RESID 39 (K): HA 3.711 3.711 3.286 0.425 RESID 39 (K): H 8.190 8.190 7.867 0.323 RESID 40 (K): HA 4.031 4.031 4.219 -0.188 RESID 40 (K): H 7.251 7.251 7.511 -0.260 RESID 41 (C): HA 4.524 4.524 4.222 0.302 RESID 41 (C): H 8.175 8.175 7.765 0.410 RESID 42 (Q): HA 3.652 3.652 3.925 -0.273 RESID 42 (Q): H 8.073 8.073 8.492 -0.419 RESID 43 (D): HA 4.267 4.267 4.442 -0.175 RESID 43 (D): H 7.567 7.567 7.990 -0.423 RESID 44 (L): HA 4.127 4.127 4.329 -0.202 RESID 44 (L): H 7.827 7.827 7.922 -0.095 RESID 45 (L): HA 4.168 4.168 4.047 0.121 RESID 45 (L): H 7.349 7.349 7.887 -0.538 N HA C CA CB H RESID 3 (N): ----- -0.635 ----- ----- ----- 0.267 RESID 4 (K): ----- -0.549 ----- ----- ----- 0.152 RESID 5 (C): ----- -0.951 ----- ----- ----- -0.255 RESID 6 (E): ----- -0.961 ----- ----- ----- -1.182 RESID 7 (N): ----- 0.172 ----- ----- ----- -0.753 RESID 8 (S): ----- -0.032 ----- ----- ----- -1.172 RESID 9 (L): ----- -0.195 ----- ----- ----- -0.129 RESID 10 (R): ----- -0.178 ----- ----- ----- -0.446 RESID 11 (R): ----- -0.379 ----- ----- ----- -0.995 RESID 12 (E): ----- -0.046 ----- ----- ----- 0.569 RESID 13 (I): ----- 0.119 ----- ----- ----- 0.384 RESID 14 (A): ----- 0.296 ----- ----- ----- -0.153 RESID 15 (C): ----- 0.833 ----- ----- ----- 1.141 RESID 16 (G): ----- ----- ----- ----- ----- 0.221 RESID 17 (Q): ----- 0.347 ----- ----- ----- 0.325 RESID 18 (C): ----- -0.387 ----- ----- ----- 0.839 RESID 19 (R): ----- -0.327 ----- ----- ----- 0.843 RESID 20 (D): ----- -0.193 ----- ----- ----- -0.157 RESID 21 (K): ----- -0.094 ----- ----- ----- -0.714 RESID 22 (V): ----- -0.333 ----- ----- ----- 0.207 RESID 23 (K): ----- -0.425 ----- ----- ----- -0.015 RESID 24 (T): ----- -0.260 ----- ----- ----- -0.627 RESID 25 (D): ----- -0.234 ----- ----- ----- 0.115 RESID 26 (G): ----- ----- ----- ----- ----- 0.931 RESID 27 (Y): ----- -0.563 ----- ----- ----- -0.051 RESID 28 (F): ----- -0.295 ----- ----- ----- 0.993 RESID 29 (Y): ----- 0.187 ----- ----- ----- 0.229 RESID 30 (E): ----- -0.310 ----- ----- ----- -0.236 RESID 31 (C): ----- -0.835 ----- ----- ----- 0.650 RESID 32 (C): ----- -0.140 ----- ----- ----- 0.081 RESID 33 (T): ----- 0.512 ----- ----- ----- -0.426 RESID 34 (S): ----- 0.319 ----- ----- ----- 0.585 RESID 35 (D): ----- -0.209 ----- ----- ----- 0.377 RESID 36 (S): ----- -0.151 ----- ----- ----- -0.112 RESID 37 (T): ----- -0.438 ----- ----- ----- 0.285 RESID 38 (F): ----- 0.182 ----- ----- ----- 0.639 RESID 39 (K): ----- 0.425 ----- ----- ----- 0.323 RESID 40 (K): ----- -0.188 ----- ----- ----- -0.260 RESID 41 (C): ----- 0.302 ----- ----- ----- 0.410 RESID 42 (Q): ----- -0.273 ----- ----- ----- -0.419 RESID 43 (D): ----- -0.175 ----- ----- ----- -0.423 RESID 44 (L): ----- -0.202 ----- ----- ----- -0.095 RESID 45 (L): ----- 0.121 ----- ----- ----- -0.538 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 46 Average Difference: 0.095 +/- 0.414 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: 0.562 ppm Count: 44 Average Difference: -0.044 +/- 0.567 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.723 -0.267 RESID 2 (D): H 8.618 8.618 8.543 0.075 RESID 3 (N): HA 4.187 4.187 4.695 -0.508 RESID 3 (N): H 8.447 8.447 7.917 0.530 RESID 4 (K): HA 4.078 4.078 4.574 -0.496 RESID 4 (K): H 8.145 8.145 7.520 0.625 RESID 5 (C): HA 3.570 3.570 4.517 -0.947 RESID 5 (C): H 8.063 8.063 8.383 -0.320 RESID 6 (E): HA 3.330 3.330 4.282 -0.952 RESID 6 (E): H 6.954 6.954 7.953 -0.999 RESID 7 (N): HA 4.794 4.794 4.612 0.182 RESID 7 (N): H 7.129 7.129 7.781 -0.652 RESID 8 (S): HA 4.648 4.648 4.537 0.111 RESID 8 (S): H 6.945 6.945 8.294 -1.349 RESID 9 (L): HA 4.215 4.215 3.962 0.253 RESID 9 (L): H 8.672 8.672 8.896 -0.225 RESID 10 (R): HA 3.905 3.905 3.996 -0.091 RESID 10 (R): H 8.201 8.201 8.661 -0.460 RESID 11 (R): HA 3.762 3.762 4.103 -0.341 RESID 11 (R): H 7.485 7.485 8.017 -0.532 RESID 12 (E): HA 4.195 4.195 4.268 -0.073 RESID 12 (E): H 8.089 8.089 7.388 0.701 RESID 13 (I): HA 3.720 3.720 3.725 -0.005 RESID 13 (I): H 8.829 8.829 8.095 0.734 RESID 14 (A): HA 4.218 4.218 3.955 0.263 RESID 14 (A): H 8.050 8.050 8.323 -0.273 RESID 15 (C): HA 5.030 5.030 4.275 0.755 RESID 15 (C): H 9.106 9.106 8.061 1.045 RESID 16 (G): H 8.545 8.545 7.925 0.620 RESID 17 (Q): HA 4.153 4.153 3.894 0.259 RESID 17 (Q): H 8.031 8.031 8.282 -0.251 RESID 18 (C): HA 3.626 3.626 4.160 -0.534 RESID 18 (C): H 9.267 9.267 8.289 0.978 RESID 19 (R): HA 3.769 3.769 4.194 -0.425 RESID 19 (R): H 8.771 8.771 8.201 0.570 RESID 20 (D): HA 4.387 4.387 4.700 -0.313 RESID 20 (D): H 7.462 7.462 7.834 -0.372 RESID 21 (K): HA 4.198 4.198 4.368 -0.170 RESID 21 (K): H 7.298 7.298 8.084 -0.786 RESID 22 (V): HA 3.711 3.711 4.271 -0.560 RESID 22 (V): H 8.051 8.051 7.982 0.069 RESID 23 (K): HA 3.965 3.965 4.503 -0.538 RESID 23 (K): H 8.112 8.112 7.930 0.182 RESID 24 (T): HA 4.385 4.385 4.485 -0.100 RESID 24 (T): H 7.255 7.255 7.955 -0.700 RESID 25 (D): HA 4.399 4.399 4.606 -0.207 RESID 25 (D): H 8.909 8.909 8.827 0.082 RESID 26 (G): H 8.948 8.948 7.689 1.259 RESID 27 (Y): HA 3.770 3.770 4.831 -1.061 RESID 27 (Y): H 7.660 7.660 7.882 -0.222 RESID 28 (F): HA 3.848 3.848 4.187 -0.339 RESID 28 (F): H 9.131 9.131 8.211 0.920 RESID 29 (Y): HA 3.666 3.666 3.585 0.081 RESID 29 (Y): H 8.263 8.263 8.484 -0.221 RESID 30 (E): HA 3.549 3.549 3.889 -0.340 RESID 30 (E): H 7.623 7.623 7.891 -0.268 RESID 31 (C): HA 3.590 3.590 4.483 -0.893 RESID 31 (C): H 8.755 8.755 7.755 1.000 RESID 32 (C): HA 3.837 3.837 3.894 -0.057 RESID 32 (C): H 8.015 8.015 8.024 -0.009 RESID 33 (T): HA 4.515 4.515 4.129 0.386 RESID 33 (T): H 7.160 7.160 7.643 -0.483 RESID 34 (S): HA 4.790 4.790 4.487 0.303 RESID 34 (S): H 8.459 8.459 8.029 0.430 RESID 35 (D): HA 4.447 4.447 4.708 -0.261 RESID 35 (D): H 9.395 9.395 8.860 0.535 RESID 36 (S): HA 4.197 4.197 4.157 0.040 RESID 36 (S): H 8.411 8.411 8.438 -0.027 RESID 37 (T): HA 3.981 3.981 4.079 -0.098 RESID 37 (T): H 7.668 7.668 7.771 -0.103 RESID 38 (F): HA 4.592 4.592 4.174 0.418 RESID 38 (F): H 8.413 8.413 7.625 0.788 RESID 39 (K): HA 3.711 3.711 3.416 0.295 RESID 39 (K): H 8.190 8.190 8.534 -0.344 RESID 40 (K): HA 4.031 4.031 4.183 -0.152 RESID 40 (K): H 7.251 7.251 7.865 -0.614 RESID 41 (C): HA 4.524 4.524 4.227 0.297 RESID 41 (C): H 8.175 8.175 8.041 0.134 RESID 42 (Q): HA 3.652 3.652 3.827 -0.175 RESID 42 (Q): H 8.073 8.073 8.077 -0.004 RESID 43 (D): HA 4.267 4.267 4.451 -0.184 RESID 43 (D): H 7.567 7.567 7.758 -0.191 RESID 44 (L): HA 4.127 4.127 4.118 0.009 RESID 44 (L): H 7.827 7.827 8.063 -0.236 RESID 45 (L): HA 4.168 4.168 4.079 0.089 RESID 45 (L): H 7.349 7.349 7.983 -0.634 N HA C CA CB H RESID 3 (N): ----- -0.508 ----- ----- ----- 0.530 RESID 4 (K): ----- -0.496 ----- ----- ----- 0.625 RESID 5 (C): ----- -0.947 ----- ----- ----- -0.320 RESID 6 (E): ----- -0.952 ----- ----- ----- -0.999 RESID 7 (N): ----- 0.182 ----- ----- ----- -0.652 RESID 8 (S): ----- 0.111 ----- ----- ----- -1.349 RESID 9 (L): ----- 0.253 ----- ----- ----- -0.225 RESID 10 (R): ----- -0.091 ----- ----- ----- -0.460 RESID 11 (R): ----- -0.341 ----- ----- ----- -0.532 RESID 12 (E): ----- -0.073 ----- ----- ----- 0.701 RESID 13 (I): ----- -0.005 ----- ----- ----- 0.734 RESID 14 (A): ----- 0.263 ----- ----- ----- -0.273 RESID 15 (C): ----- 0.755 ----- ----- ----- 1.045 RESID 16 (G): ----- ----- ----- ----- ----- 0.620 RESID 17 (Q): ----- 0.259 ----- ----- ----- -0.251 RESID 18 (C): ----- -0.534 ----- ----- ----- 0.978 RESID 19 (R): ----- -0.425 ----- ----- ----- 0.570 RESID 20 (D): ----- -0.313 ----- ----- ----- -0.372 RESID 21 (K): ----- -0.170 ----- ----- ----- -0.786 RESID 22 (V): ----- -0.560 ----- ----- ----- 0.069 RESID 23 (K): ----- -0.538 ----- ----- ----- 0.182 RESID 24 (T): ----- -0.100 ----- ----- ----- -0.700 RESID 25 (D): ----- -0.207 ----- ----- ----- 0.082 RESID 26 (G): ----- ----- ----- ----- ----- 1.259 RESID 27 (Y): ----- -1.061 ----- ----- ----- -0.222 RESID 28 (F): ----- -0.339 ----- ----- ----- 0.920 RESID 29 (Y): ----- 0.081 ----- ----- ----- -0.221 RESID 30 (E): ----- -0.340 ----- ----- ----- -0.268 RESID 31 (C): ----- -0.893 ----- ----- ----- 1.000 RESID 32 (C): ----- -0.057 ----- ----- ----- -0.009 RESID 33 (T): ----- 0.386 ----- ----- ----- -0.483 RESID 34 (S): ----- 0.303 ----- ----- ----- 0.430 RESID 35 (D): ----- -0.261 ----- ----- ----- 0.535 RESID 36 (S): ----- 0.040 ----- ----- ----- -0.027 RESID 37 (T): ----- -0.098 ----- ----- ----- -0.103 RESID 38 (F): ----- 0.418 ----- ----- ----- 0.788 RESID 39 (K): ----- 0.295 ----- ----- ----- -0.344 RESID 40 (K): ----- -0.152 ----- ----- ----- -0.614 RESID 41 (C): ----- 0.297 ----- ----- ----- 0.134 RESID 42 (Q): ----- -0.175 ----- ----- ----- -0.004 RESID 43 (D): ----- -0.184 ----- ----- ----- -0.191 RESID 44 (L): ----- 0.009 ----- ----- ----- -0.236 RESID 45 (L): ----- 0.089 ----- ----- ----- -0.634 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 46 Average Difference: 0.128 +/- 0.391 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: 0.598 ppm Count: 44 Average Difference: -0.023 +/- 0.604 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.641 -0.185 RESID 2 (D): H 8.618 8.618 8.511 0.107 RESID 3 (N): HA 4.187 4.187 4.725 -0.538 RESID 3 (N): H 8.447 8.447 7.754 0.693 RESID 4 (K): HA 4.078 4.078 4.684 -0.606 RESID 4 (K): H 8.145 8.145 7.659 0.486 RESID 5 (C): HA 3.570 3.570 4.424 -0.854 RESID 5 (C): H 8.063 8.063 8.846 -0.783 RESID 6 (E): HA 3.330 3.330 4.418 -1.088 RESID 6 (E): H 6.954 6.954 7.894 -0.940 RESID 7 (N): HA 4.794 4.794 4.600 0.194 RESID 7 (N): H 7.129 7.129 8.129 -1.000 RESID 8 (S): HA 4.648 4.648 4.800 -0.152 RESID 8 (S): H 6.945 6.945 7.866 -0.921 RESID 9 (L): HA 4.215 4.215 4.468 -0.253 RESID 9 (L): H 8.672 8.672 8.565 0.107 RESID 10 (R): HA 3.905 3.905 4.129 -0.224 RESID 10 (R): H 8.201 8.201 8.589 -0.388 RESID 11 (R): HA 3.762 3.762 4.219 -0.457 RESID 11 (R): H 7.485 7.485 8.397 -0.912 RESID 12 (E): HA 4.195 4.195 4.237 -0.042 RESID 12 (E): H 8.089 8.089 7.627 0.462 RESID 13 (I): HA 3.720 3.720 3.633 0.087 RESID 13 (I): H 8.829 8.829 8.214 0.615 RESID 14 (A): HA 4.218 4.218 3.946 0.272 RESID 14 (A): H 8.050 8.050 8.173 -0.123 RESID 15 (C): HA 5.030 5.030 4.255 0.775 RESID 15 (C): H 9.106 9.106 8.083 1.023 RESID 16 (G): H 8.545 8.545 8.344 0.201 RESID 17 (Q): HA 4.153 4.153 3.830 0.323 RESID 17 (Q): H 8.031 8.031 7.967 0.064 RESID 18 (C): HA 3.626 3.626 4.158 -0.532 RESID 18 (C): H 9.267 9.267 8.000 1.267 RESID 19 (R): HA 3.769 3.769 4.485 -0.716 RESID 19 (R): H 8.771 8.771 8.019 0.752 RESID 20 (D): HA 4.387 4.387 4.667 -0.280 RESID 20 (D): H 7.462 7.462 8.159 -0.697 RESID 21 (K): HA 4.198 4.198 4.341 -0.143 RESID 21 (K): H 7.298 7.298 7.838 -0.540 RESID 22 (V): HA 3.711 3.711 4.217 -0.506 RESID 22 (V): H 8.051 8.051 7.770 0.281 RESID 23 (K): HA 3.965 3.965 4.473 -0.508 RESID 23 (K): H 8.112 8.112 7.476 0.636 RESID 24 (T): HA 4.385 4.385 4.618 -0.233 RESID 24 (T): H 7.255 7.255 7.821 -0.566 RESID 25 (D): HA 4.399 4.399 4.761 -0.362 RESID 25 (D): H 8.909 8.909 8.745 0.164 RESID 26 (G): H 8.948 8.948 8.172 0.776 RESID 27 (Y): HA 3.770 3.770 4.345 -0.575 RESID 27 (Y): H 7.660 7.660 7.986 -0.326 RESID 28 (F): HA 3.848 3.848 4.170 -0.322 RESID 28 (F): H 9.131 9.131 8.240 0.891 RESID 29 (Y): HA 3.666 3.666 3.293 0.373 RESID 29 (Y): H 8.263 8.263 7.787 0.476 RESID 30 (E): HA 3.549 3.549 3.773 -0.224 RESID 30 (E): H 7.623 7.623 7.825 -0.202 RESID 31 (C): HA 3.590 3.590 4.219 -0.629 RESID 31 (C): H 8.755 8.755 8.125 0.630 RESID 32 (C): HA 3.837 3.837 3.981 -0.144 RESID 32 (C): H 8.015 8.015 7.907 0.108 RESID 33 (T): HA 4.515 4.515 3.953 0.562 RESID 33 (T): H 7.160 7.160 7.423 -0.263 RESID 34 (S): HA 4.790 4.790 4.415 0.375 RESID 34 (S): H 8.459 8.459 7.836 0.623 RESID 35 (D): HA 4.447 4.447 4.621 -0.174 RESID 35 (D): H 9.395 9.395 8.883 0.512 RESID 36 (S): HA 4.197 4.197 4.119 0.078 RESID 36 (S): H 8.411 8.411 8.840 -0.429 RESID 37 (T): HA 3.981 3.981 4.092 -0.111 RESID 37 (T): H 7.668 7.668 8.250 -0.582 RESID 38 (F): HA 4.592 4.592 4.296 0.296 RESID 38 (F): H 8.413 8.413 7.543 0.870 RESID 39 (K): HA 3.711 3.711 3.617 0.094 RESID 39 (K): H 8.190 8.190 8.654 -0.464 RESID 40 (K): HA 4.031 4.031 4.205 -0.174 RESID 40 (K): H 7.251 7.251 7.498 -0.247 RESID 41 (C): HA 4.524 4.524 4.523 0.001 RESID 41 (C): H 8.175 8.175 7.283 0.892 RESID 42 (Q): HA 3.652 3.652 3.868 -0.216 RESID 42 (Q): H 8.073 8.073 8.464 -0.391 RESID 43 (D): HA 4.267 4.267 4.446 -0.179 RESID 43 (D): H 7.567 7.567 7.836 -0.269 RESID 44 (L): HA 4.127 4.127 4.075 0.052 RESID 44 (L): H 7.827 7.827 7.633 0.194 RESID 45 (L): HA 4.168 4.168 4.093 0.075 RESID 45 (L): H 7.349 7.349 7.556 -0.207 N HA C CA CB H RESID 3 (N): ----- -0.538 ----- ----- ----- 0.693 RESID 4 (K): ----- -0.606 ----- ----- ----- 0.486 RESID 5 (C): ----- -0.854 ----- ----- ----- -0.783 RESID 6 (E): ----- -1.088 ----- ----- ----- -0.940 RESID 7 (N): ----- 0.194 ----- ----- ----- -1.000 RESID 8 (S): ----- -0.152 ----- ----- ----- -0.921 RESID 9 (L): ----- -0.253 ----- ----- ----- 0.107 RESID 10 (R): ----- -0.224 ----- ----- ----- -0.388 RESID 11 (R): ----- -0.457 ----- ----- ----- -0.912 RESID 12 (E): ----- -0.042 ----- ----- ----- 0.462 RESID 13 (I): ----- 0.087 ----- ----- ----- 0.615 RESID 14 (A): ----- 0.272 ----- ----- ----- -0.123 RESID 15 (C): ----- 0.775 ----- ----- ----- 1.023 RESID 16 (G): ----- ----- ----- ----- ----- 0.201 RESID 17 (Q): ----- 0.323 ----- ----- ----- 0.064 RESID 18 (C): ----- -0.532 ----- ----- ----- 1.267 RESID 19 (R): ----- -0.716 ----- ----- ----- 0.752 RESID 20 (D): ----- -0.280 ----- ----- ----- -0.697 RESID 21 (K): ----- -0.143 ----- ----- ----- -0.540 RESID 22 (V): ----- -0.506 ----- ----- ----- 0.281 RESID 23 (K): ----- -0.508 ----- ----- ----- 0.636 RESID 24 (T): ----- -0.233 ----- ----- ----- -0.566 RESID 25 (D): ----- -0.362 ----- ----- ----- 0.164 RESID 26 (G): ----- ----- ----- ----- ----- 0.776 RESID 27 (Y): ----- -0.575 ----- ----- ----- -0.326 RESID 28 (F): ----- -0.322 ----- ----- ----- 0.891 RESID 29 (Y): ----- 0.373 ----- ----- ----- 0.476 RESID 30 (E): ----- -0.224 ----- ----- ----- -0.202 RESID 31 (C): ----- -0.629 ----- ----- ----- 0.630 RESID 32 (C): ----- -0.144 ----- ----- ----- 0.108 RESID 33 (T): ----- 0.562 ----- ----- ----- -0.263 RESID 34 (S): ----- 0.375 ----- ----- ----- 0.623 RESID 35 (D): ----- -0.174 ----- ----- ----- 0.512 RESID 36 (S): ----- 0.078 ----- ----- ----- -0.429 RESID 37 (T): ----- -0.111 ----- ----- ----- -0.582 RESID 38 (F): ----- 0.296 ----- ----- ----- 0.870 RESID 39 (K): ----- 0.094 ----- ----- ----- -0.464 RESID 40 (K): ----- -0.174 ----- ----- ----- -0.247 RESID 41 (C): ----- 0.001 ----- ----- ----- 0.892 RESID 42 (Q): ----- -0.216 ----- ----- ----- -0.391 RESID 43 (D): ----- -0.179 ----- ----- ----- -0.269 RESID 44 (L): ----- 0.052 ----- ----- ----- 0.194 RESID 45 (L): ----- 0.075 ----- ----- ----- -0.207 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 46 Average Difference: 0.113 +/- 0.403 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: 0.605 ppm Count: 44 Average Difference: -0.059 +/- 0.609 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.744 -0.288 RESID 2 (D): H 8.618 8.618 8.429 0.189 RESID 3 (N): HA 4.187 4.187 4.881 -0.694 RESID 3 (N): H 8.447 8.447 8.630 -0.183 RESID 4 (K): HA 4.078 4.078 4.434 -0.356 RESID 4 (K): H 8.145 8.145 7.784 0.361 RESID 5 (C): HA 3.570 3.570 4.367 -0.797 RESID 5 (C): H 8.063 8.063 8.337 -0.274 RESID 6 (E): HA 3.330 3.330 4.491 -1.161 RESID 6 (E): H 6.954 6.954 7.843 -0.889 RESID 7 (N): HA 4.794 4.794 4.641 0.153 RESID 7 (N): H 7.129 7.129 8.128 -0.999 RESID 8 (S): HA 4.648 4.648 4.696 -0.048 RESID 8 (S): H 6.945 6.945 8.019 -1.074 RESID 9 (L): HA 4.215 4.215 4.023 0.192 RESID 9 (L): H 8.672 8.672 8.688 -0.016 RESID 10 (R): HA 3.905 3.905 4.036 -0.131 RESID 10 (R): H 8.201 8.201 8.699 -0.498 RESID 11 (R): HA 3.762 3.762 4.269 -0.507 RESID 11 (R): H 7.485 7.485 8.116 -0.631 RESID 12 (E): HA 4.195 4.195 4.259 -0.064 RESID 12 (E): H 8.089 8.089 7.522 0.567 RESID 13 (I): HA 3.720 3.720 3.650 0.070 RESID 13 (I): H 8.829 8.829 8.347 0.482 RESID 14 (A): HA 4.218 4.218 3.927 0.291 RESID 14 (A): H 8.050 8.050 7.978 0.072 RESID 15 (C): HA 5.030 5.030 4.325 0.705 RESID 15 (C): H 9.106 9.106 8.097 1.009 RESID 16 (G): H 8.545 8.545 7.922 0.623 RESID 17 (Q): HA 4.153 4.153 3.849 0.304 RESID 17 (Q): H 8.031 8.031 7.969 0.062 RESID 18 (C): HA 3.626 3.626 4.104 -0.478 RESID 18 (C): H 9.267 9.267 8.064 1.203 RESID 19 (R): HA 3.769 3.769 4.234 -0.465 RESID 19 (R): H 8.771 8.771 8.092 0.679 RESID 20 (D): HA 4.387 4.387 4.663 -0.276 RESID 20 (D): H 7.462 7.462 8.198 -0.736 RESID 21 (K): HA 4.198 4.198 4.408 -0.210 RESID 21 (K): H 7.298 7.298 7.964 -0.666 RESID 22 (V): HA 3.711 3.711 4.331 -0.620 RESID 22 (V): H 8.051 8.051 7.885 0.166 RESID 23 (K): HA 3.965 3.965 4.604 -0.639 RESID 23 (K): H 8.112 8.112 7.890 0.222 RESID 24 (T): HA 4.385 4.385 4.775 -0.390 RESID 24 (T): H 7.255 7.255 7.877 -0.622 RESID 25 (D): HA 4.399 4.399 4.608 -0.209 RESID 25 (D): H 8.909 8.909 8.680 0.229 RESID 26 (G): H 8.948 8.948 8.096 0.852 RESID 27 (Y): HA 3.770 3.770 4.357 -0.587 RESID 27 (Y): H 7.660 7.660 7.697 -0.037 RESID 28 (F): HA 3.848 3.848 4.053 -0.205 RESID 28 (F): H 9.131 9.131 8.459 0.672 RESID 29 (Y): HA 3.666 3.666 3.593 0.073 RESID 29 (Y): H 8.263 8.263 8.061 0.202 RESID 30 (E): HA 3.549 3.549 4.019 -0.470 RESID 30 (E): H 7.623 7.623 8.359 -0.736 RESID 31 (C): HA 3.590 3.590 4.237 -0.647 RESID 31 (C): H 8.755 8.755 7.437 1.318 RESID 32 (C): HA 3.837 3.837 4.129 -0.292 RESID 32 (C): H 8.015 8.015 7.644 0.371 RESID 33 (T): HA 4.515 4.515 4.122 0.393 RESID 33 (T): H 7.160 7.160 7.632 -0.472 RESID 34 (S): HA 4.790 4.790 4.336 0.454 RESID 34 (S): H 8.459 8.459 8.155 0.304 RESID 35 (D): HA 4.447 4.447 4.716 -0.269 RESID 35 (D): H 9.395 9.395 8.853 0.542 RESID 36 (S): HA 4.197 4.197 4.241 -0.044 RESID 36 (S): H 8.411 8.411 8.704 -0.293 RESID 37 (T): HA 3.981 3.981 4.109 -0.128 RESID 37 (T): H 7.668 7.668 7.680 -0.012 RESID 38 (F): HA 4.592 4.592 4.389 0.203 RESID 38 (F): H 8.413 8.413 7.721 0.692 RESID 39 (K): HA 3.711 3.711 3.483 0.228 RESID 39 (K): H 8.190 8.190 8.045 0.145 RESID 40 (K): HA 4.031 4.031 4.199 -0.168 RESID 40 (K): H 7.251 7.251 7.541 -0.290 RESID 41 (C): HA 4.524 4.524 4.257 0.267 RESID 41 (C): H 8.175 8.175 8.590 -0.415 RESID 42 (Q): HA 3.652 3.652 3.841 -0.189 RESID 42 (Q): H 8.073 8.073 7.974 0.099 RESID 43 (D): HA 4.267 4.267 4.290 -0.023 RESID 43 (D): H 7.567 7.567 7.699 -0.132 RESID 44 (L): HA 4.127 4.127 4.069 0.058 RESID 44 (L): H 7.827 7.827 7.972 -0.145 RESID 45 (L): HA 4.168 4.168 4.052 0.116 RESID 45 (L): H 7.349 7.349 7.823 -0.474 N HA C CA CB H RESID 3 (N): ----- -0.694 ----- ----- ----- -0.183 RESID 4 (K): ----- -0.356 ----- ----- ----- 0.361 RESID 5 (C): ----- -0.797 ----- ----- ----- -0.274 RESID 6 (E): ----- -1.161 ----- ----- ----- -0.889 RESID 7 (N): ----- 0.153 ----- ----- ----- -0.999 RESID 8 (S): ----- -0.048 ----- ----- ----- -1.074 RESID 9 (L): ----- 0.192 ----- ----- ----- -0.016 RESID 10 (R): ----- -0.131 ----- ----- ----- -0.498 RESID 11 (R): ----- -0.507 ----- ----- ----- -0.631 RESID 12 (E): ----- -0.064 ----- ----- ----- 0.567 RESID 13 (I): ----- 0.070 ----- ----- ----- 0.482 RESID 14 (A): ----- 0.291 ----- ----- ----- 0.072 RESID 15 (C): ----- 0.705 ----- ----- ----- 1.009 RESID 16 (G): ----- ----- ----- ----- ----- 0.623 RESID 17 (Q): ----- 0.304 ----- ----- ----- 0.062 RESID 18 (C): ----- -0.478 ----- ----- ----- 1.203 RESID 19 (R): ----- -0.465 ----- ----- ----- 0.679 RESID 20 (D): ----- -0.276 ----- ----- ----- -0.736 RESID 21 (K): ----- -0.210 ----- ----- ----- -0.666 RESID 22 (V): ----- -0.620 ----- ----- ----- 0.166 RESID 23 (K): ----- -0.639 ----- ----- ----- 0.222 RESID 24 (T): ----- -0.390 ----- ----- ----- -0.622 RESID 25 (D): ----- -0.209 ----- ----- ----- 0.229 RESID 26 (G): ----- ----- ----- ----- ----- 0.852 RESID 27 (Y): ----- -0.587 ----- ----- ----- -0.037 RESID 28 (F): ----- -0.205 ----- ----- ----- 0.672 RESID 29 (Y): ----- 0.073 ----- ----- ----- 0.202 RESID 30 (E): ----- -0.470 ----- ----- ----- -0.736 RESID 31 (C): ----- -0.647 ----- ----- ----- 1.318 RESID 32 (C): ----- -0.292 ----- ----- ----- 0.371 RESID 33 (T): ----- 0.393 ----- ----- ----- -0.472 RESID 34 (S): ----- 0.454 ----- ----- ----- 0.304 RESID 35 (D): ----- -0.269 ----- ----- ----- 0.542 RESID 36 (S): ----- -0.044 ----- ----- ----- -0.293 RESID 37 (T): ----- -0.128 ----- ----- ----- -0.012 RESID 38 (F): ----- 0.203 ----- ----- ----- 0.692 RESID 39 (K): ----- 0.228 ----- ----- ----- 0.145 RESID 40 (K): ----- -0.168 ----- ----- ----- -0.290 RESID 41 (C): ----- 0.267 ----- ----- ----- -0.415 RESID 42 (Q): ----- -0.189 ----- ----- ----- 0.099 RESID 43 (D): ----- -0.023 ----- ----- ----- -0.132 RESID 44 (L): ----- 0.058 ----- ----- ----- -0.145 RESID 45 (L): ----- 0.116 ----- ----- ----- -0.474 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 46 Average Difference: 0.112 +/- 0.401 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: 44 Average Difference: -0.033 +/- 0.582 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.656 -0.200 RESID 2 (D): H 8.618 8.618 8.196 0.422 RESID 3 (N): HA 4.187 4.187 4.650 -0.463 RESID 3 (N): H 8.447 8.447 8.109 0.338 RESID 4 (K): HA 4.078 4.078 4.627 -0.549 RESID 4 (K): H 8.145 8.145 7.609 0.536 RESID 5 (C): HA 3.570 3.570 4.610 -1.040 RESID 5 (C): H 8.063 8.063 8.759 -0.696 RESID 6 (E): HA 3.330 3.330 4.309 -0.979 RESID 6 (E): H 6.954 6.954 8.135 -1.181 RESID 7 (N): HA 4.794 4.794 4.722 0.072 RESID 7 (N): H 7.129 7.129 7.774 -0.645 RESID 8 (S): HA 4.648 4.648 4.392 0.256 RESID 8 (S): H 6.945 6.945 8.400 -1.455 RESID 9 (L): HA 4.215 4.215 3.943 0.272 RESID 9 (L): H 8.672 8.672 8.817 -0.145 RESID 10 (R): HA 3.905 3.905 4.012 -0.107 RESID 10 (R): H 8.201 8.201 8.525 -0.324 RESID 11 (R): HA 3.762 3.762 4.050 -0.288 RESID 11 (R): H 7.485 7.485 8.321 -0.836 RESID 12 (E): HA 4.195 4.195 4.192 0.003 RESID 12 (E): H 8.089 8.089 7.472 0.617 RESID 13 (I): HA 3.720 3.720 3.496 0.224 RESID 13 (I): H 8.829 8.829 8.062 0.767 RESID 14 (A): HA 4.218 4.218 3.874 0.344 RESID 14 (A): H 8.050 8.050 8.417 -0.367 RESID 15 (C): HA 5.030 5.030 4.205 0.825 RESID 15 (C): H 9.106 9.106 7.999 1.107 RESID 16 (G): H 8.545 8.545 8.072 0.473 RESID 17 (Q): HA 4.153 4.153 3.826 0.327 RESID 17 (Q): H 8.031 8.031 7.964 0.067 RESID 18 (C): HA 3.626 3.626 4.050 -0.424 RESID 18 (C): H 9.267 9.267 8.526 0.741 RESID 19 (R): HA 3.769 3.769 4.143 -0.374 RESID 19 (R): H 8.771 8.771 7.974 0.797 RESID 20 (D): HA 4.387 4.387 4.625 -0.238 RESID 20 (D): H 7.462 7.462 7.883 -0.421 RESID 21 (K): HA 4.198 4.198 4.301 -0.103 RESID 21 (K): H 7.298 7.298 8.058 -0.760 RESID 22 (V): HA 3.711 3.711 4.115 -0.404 RESID 22 (V): H 8.051 8.051 7.885 0.166 RESID 23 (K): HA 3.965 3.965 4.467 -0.502 RESID 23 (K): H 8.112 8.112 8.077 0.035 RESID 24 (T): HA 4.385 4.385 4.651 -0.266 RESID 24 (T): H 7.255 7.255 7.752 -0.497 RESID 25 (D): HA 4.399 4.399 4.700 -0.301 RESID 25 (D): H 8.909 8.909 8.686 0.223 RESID 26 (G): H 8.948 8.948 7.800 1.148 RESID 27 (Y): HA 3.770 3.770 4.495 -0.725 RESID 27 (Y): H 7.660 7.660 7.750 -0.090 RESID 28 (F): HA 3.848 3.848 4.077 -0.229 RESID 28 (F): H 9.131 9.131 8.137 0.994 RESID 29 (Y): HA 3.666 3.666 3.286 0.380 RESID 29 (Y): H 8.263 8.263 7.608 0.655 RESID 30 (E): HA 3.549 3.549 3.893 -0.344 RESID 30 (E): H 7.623 7.623 8.107 -0.484 RESID 31 (C): HA 3.590 3.590 4.267 -0.677 RESID 31 (C): H 8.755 8.755 8.447 0.308 RESID 32 (C): HA 3.837 3.837 4.034 -0.197 RESID 32 (C): H 8.015 8.015 8.122 -0.107 RESID 33 (T): HA 4.515 4.515 4.095 0.420 RESID 33 (T): H 7.160 7.160 7.663 -0.503 RESID 34 (S): HA 4.790 4.790 4.501 0.289 RESID 34 (S): H 8.459 8.459 7.835 0.624 RESID 35 (D): HA 4.447 4.447 4.760 -0.313 RESID 35 (D): H 9.395 9.395 8.867 0.528 RESID 36 (S): HA 4.197 4.197 4.102 0.095 RESID 36 (S): H 8.411 8.411 8.666 -0.255 RESID 37 (T): HA 3.981 3.981 4.020 -0.039 RESID 37 (T): H 7.668 7.668 7.778 -0.110 RESID 38 (F): HA 4.592 4.592 4.453 0.139 RESID 38 (F): H 8.413 8.413 7.652 0.761 RESID 39 (K): HA 3.711 3.711 3.790 -0.079 RESID 39 (K): H 8.190 8.190 8.503 -0.313 RESID 40 (K): HA 4.031 4.031 4.202 -0.171 RESID 40 (K): H 7.251 7.251 7.351 -0.100 RESID 41 (C): HA 4.524 4.524 4.247 0.277 RESID 41 (C): H 8.175 8.175 7.656 0.519 RESID 42 (Q): HA 3.652 3.652 3.830 -0.178 RESID 42 (Q): H 8.073 8.073 7.902 0.171 RESID 43 (D): HA 4.267 4.267 4.359 -0.092 RESID 43 (D): H 7.567 7.567 7.780 -0.213 RESID 44 (L): HA 4.127 4.127 4.142 -0.015 RESID 44 (L): H 7.827 7.827 7.678 0.149 RESID 45 (L): HA 4.168 4.168 4.070 0.098 RESID 45 (L): H 7.349 7.349 7.750 -0.401 N HA C CA CB H RESID 3 (N): ----- -0.463 ----- ----- ----- 0.338 RESID 4 (K): ----- -0.549 ----- ----- ----- 0.536 RESID 5 (C): ----- -1.040 ----- ----- ----- -0.696 RESID 6 (E): ----- -0.979 ----- ----- ----- -1.181 RESID 7 (N): ----- 0.072 ----- ----- ----- -0.645 RESID 8 (S): ----- 0.256 ----- ----- ----- -1.455 RESID 9 (L): ----- 0.272 ----- ----- ----- -0.145 RESID 10 (R): ----- -0.107 ----- ----- ----- -0.324 RESID 11 (R): ----- -0.288 ----- ----- ----- -0.836 RESID 12 (E): ----- 0.003 ----- ----- ----- 0.617 RESID 13 (I): ----- 0.224 ----- ----- ----- 0.767 RESID 14 (A): ----- 0.344 ----- ----- ----- -0.367 RESID 15 (C): ----- 0.825 ----- ----- ----- 1.107 RESID 16 (G): ----- ----- ----- ----- ----- 0.473 RESID 17 (Q): ----- 0.327 ----- ----- ----- 0.067 RESID 18 (C): ----- -0.424 ----- ----- ----- 0.741 RESID 19 (R): ----- -0.374 ----- ----- ----- 0.797 RESID 20 (D): ----- -0.238 ----- ----- ----- -0.421 RESID 21 (K): ----- -0.103 ----- ----- ----- -0.760 RESID 22 (V): ----- -0.404 ----- ----- ----- 0.166 RESID 23 (K): ----- -0.502 ----- ----- ----- 0.035 RESID 24 (T): ----- -0.266 ----- ----- ----- -0.497 RESID 25 (D): ----- -0.301 ----- ----- ----- 0.223 RESID 26 (G): ----- ----- ----- ----- ----- 1.148 RESID 27 (Y): ----- -0.725 ----- ----- ----- -0.090 RESID 28 (F): ----- -0.229 ----- ----- ----- 0.994 RESID 29 (Y): ----- 0.380 ----- ----- ----- 0.655 RESID 30 (E): ----- -0.344 ----- ----- ----- -0.484 RESID 31 (C): ----- -0.677 ----- ----- ----- 0.308 RESID 32 (C): ----- -0.197 ----- ----- ----- -0.107 RESID 33 (T): ----- 0.420 ----- ----- ----- -0.503 RESID 34 (S): ----- 0.289 ----- ----- ----- 0.624 RESID 35 (D): ----- -0.313 ----- ----- ----- 0.528 RESID 36 (S): ----- 0.095 ----- ----- ----- -0.255 RESID 37 (T): ----- -0.039 ----- ----- ----- -0.110 RESID 38 (F): ----- 0.139 ----- ----- ----- 0.761 RESID 39 (K): ----- -0.079 ----- ----- ----- -0.313 RESID 40 (K): ----- -0.171 ----- ----- ----- -0.100 RESID 41 (C): ----- 0.277 ----- ----- ----- 0.519 RESID 42 (Q): ----- -0.178 ----- ----- ----- 0.171 RESID 43 (D): ----- -0.092 ----- ----- ----- -0.213 RESID 44 (L): ----- -0.015 ----- ----- ----- 0.149 RESID 45 (L): ----- 0.098 ----- ----- ----- -0.401 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 46 Average Difference: 0.079 +/- 0.402 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: 0.602 ppm Count: 44 Average Difference: -0.051 +/- 0.607 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.734 -0.278 RESID 2 (D): H 8.618 8.618 8.214 0.404 RESID 3 (N): HA 4.187 4.187 4.739 -0.552 RESID 3 (N): H 8.447 8.447 8.463 -0.016 RESID 4 (K): HA 4.078 4.078 4.395 -0.317 RESID 4 (K): H 8.145 8.145 7.923 0.222 RESID 5 (C): HA 3.570 3.570 4.650 -1.080 RESID 5 (C): H 8.063 8.063 8.542 -0.479 RESID 6 (E): HA 3.330 3.330 4.235 -0.905 RESID 6 (E): H 6.954 6.954 7.893 -0.939 RESID 7 (N): HA 4.794 4.794 4.643 0.151 RESID 7 (N): H 7.129 7.129 8.030 -0.901 RESID 8 (S): HA 4.648 4.648 4.729 -0.081 RESID 8 (S): H 6.945 6.945 8.065 -1.120 RESID 9 (L): HA 4.215 4.215 4.211 0.004 RESID 9 (L): H 8.672 8.672 8.743 -0.071 RESID 10 (R): HA 3.905 3.905 4.011 -0.106 RESID 10 (R): H 8.201 8.201 8.266 -0.065 RESID 11 (R): HA 3.762 3.762 4.169 -0.407 RESID 11 (R): H 7.485 7.485 7.875 -0.390 RESID 12 (E): HA 4.195 4.195 4.250 -0.055 RESID 12 (E): H 8.089 8.089 7.602 0.487 RESID 13 (I): HA 3.720 3.720 3.658 0.062 RESID 13 (I): H 8.829 8.829 7.811 1.018 RESID 14 (A): HA 4.218 4.218 3.941 0.277 RESID 14 (A): H 8.050 8.050 8.028 0.022 RESID 15 (C): HA 5.030 5.030 4.377 0.653 RESID 15 (C): H 9.106 9.106 8.150 0.956 RESID 16 (G): H 8.545 8.545 7.820 0.725 RESID 17 (Q): HA 4.153 4.153 3.819 0.334 RESID 17 (Q): H 8.031 8.031 7.848 0.183 RESID 18 (C): HA 3.626 3.626 4.104 -0.478 RESID 18 (C): H 9.267 9.267 8.278 0.989 RESID 19 (R): HA 3.769 3.769 4.253 -0.484 RESID 19 (R): H 8.771 8.771 8.012 0.759 RESID 20 (D): HA 4.387 4.387 4.690 -0.303 RESID 20 (D): H 7.462 7.462 7.980 -0.518 RESID 21 (K): HA 4.198 4.198 4.376 -0.178 RESID 21 (K): H 7.298 7.298 7.962 -0.664 RESID 22 (V): HA 3.711 3.711 4.237 -0.526 RESID 22 (V): H 8.051 8.051 7.916 0.135 RESID 23 (K): HA 3.965 3.965 4.488 -0.523 RESID 23 (K): H 8.112 8.112 8.076 0.036 RESID 24 (T): HA 4.385 4.385 4.559 -0.174 RESID 24 (T): H 7.255 7.255 7.635 -0.380 RESID 25 (D): HA 4.399 4.399 4.707 -0.308 RESID 25 (D): H 8.909 8.909 8.694 0.215 RESID 26 (G): H 8.948 8.948 8.788 0.160 RESID 27 (Y): HA 3.770 3.770 4.489 -0.719 RESID 27 (Y): H 7.660 7.660 7.731 -0.071 RESID 28 (F): HA 3.848 3.848 4.088 -0.240 RESID 28 (F): H 9.131 9.131 8.133 0.998 RESID 29 (Y): HA 3.666 3.666 3.711 -0.045 RESID 29 (Y): H 8.263 8.263 8.316 -0.053 RESID 30 (E): HA 3.549 3.549 4.066 -0.517 RESID 30 (E): H 7.623 7.623 8.342 -0.719 RESID 31 (C): HA 3.590 3.590 4.257 -0.667 RESID 31 (C): H 8.755 8.755 7.742 1.013 RESID 32 (C): HA 3.837 3.837 4.103 -0.266 RESID 32 (C): H 8.015 8.015 8.022 -0.007 RESID 33 (T): HA 4.515 4.515 4.107 0.408 RESID 33 (T): H 7.160 7.160 7.635 -0.475 RESID 34 (S): HA 4.790 4.790 4.353 0.437 RESID 34 (S): H 8.459 8.459 8.238 0.221 RESID 35 (D): HA 4.447 4.447 4.604 -0.157 RESID 35 (D): H 9.395 9.395 8.807 0.588 RESID 36 (S): HA 4.197 4.197 4.266 -0.069 RESID 36 (S): H 8.411 8.411 8.729 -0.318 RESID 37 (T): HA 3.981 3.981 4.212 -0.231 RESID 37 (T): H 7.668 7.668 8.100 -0.432 RESID 38 (F): HA 4.592 4.592 4.433 0.159 RESID 38 (F): H 8.413 8.413 7.445 0.968 RESID 39 (K): HA 3.711 3.711 3.748 -0.037 RESID 39 (K): H 8.190 8.190 7.734 0.456 RESID 40 (K): HA 4.031 4.031 4.137 -0.106 RESID 40 (K): H 7.251 7.251 7.506 -0.255 RESID 41 (C): HA 4.524 4.524 4.461 0.063 RESID 41 (C): H 8.175 8.175 7.748 0.427 RESID 42 (Q): HA 3.652 3.652 3.864 -0.212 RESID 42 (Q): H 8.073 8.073 8.207 -0.134 RESID 43 (D): HA 4.267 4.267 4.342 -0.075 RESID 43 (D): H 7.567 7.567 7.649 -0.082 RESID 44 (L): HA 4.127 4.127 4.058 0.069 RESID 44 (L): H 7.827 7.827 7.759 0.068 RESID 45 (L): HA 4.168 4.168 4.365 -0.197 RESID 45 (L): H 7.349 7.349 7.551 -0.202 N HA C CA CB H RESID 3 (N): ----- -0.552 ----- ----- ----- -0.016 RESID 4 (K): ----- -0.317 ----- ----- ----- 0.222 RESID 5 (C): ----- -1.080 ----- ----- ----- -0.479 RESID 6 (E): ----- -0.905 ----- ----- ----- -0.939 RESID 7 (N): ----- 0.151 ----- ----- ----- -0.901 RESID 8 (S): ----- -0.081 ----- ----- ----- -1.120 RESID 9 (L): ----- 0.004 ----- ----- ----- -0.071 RESID 10 (R): ----- -0.106 ----- ----- ----- -0.065 RESID 11 (R): ----- -0.407 ----- ----- ----- -0.390 RESID 12 (E): ----- -0.055 ----- ----- ----- 0.487 RESID 13 (I): ----- 0.062 ----- ----- ----- 1.018 RESID 14 (A): ----- 0.277 ----- ----- ----- 0.022 RESID 15 (C): ----- 0.653 ----- ----- ----- 0.956 RESID 16 (G): ----- ----- ----- ----- ----- 0.725 RESID 17 (Q): ----- 0.334 ----- ----- ----- 0.183 RESID 18 (C): ----- -0.478 ----- ----- ----- 0.989 RESID 19 (R): ----- -0.484 ----- ----- ----- 0.759 RESID 20 (D): ----- -0.303 ----- ----- ----- -0.518 RESID 21 (K): ----- -0.178 ----- ----- ----- -0.664 RESID 22 (V): ----- -0.526 ----- ----- ----- 0.135 RESID 23 (K): ----- -0.523 ----- ----- ----- 0.036 RESID 24 (T): ----- -0.174 ----- ----- ----- -0.380 RESID 25 (D): ----- -0.308 ----- ----- ----- 0.215 RESID 26 (G): ----- ----- ----- ----- ----- 0.160 RESID 27 (Y): ----- -0.719 ----- ----- ----- -0.071 RESID 28 (F): ----- -0.240 ----- ----- ----- 0.998 RESID 29 (Y): ----- -0.045 ----- ----- ----- -0.053 RESID 30 (E): ----- -0.517 ----- ----- ----- -0.719 RESID 31 (C): ----- -0.667 ----- ----- ----- 1.013 RESID 32 (C): ----- -0.266 ----- ----- ----- -0.007 RESID 33 (T): ----- 0.408 ----- ----- ----- -0.475 RESID 34 (S): ----- 0.437 ----- ----- ----- 0.221 RESID 35 (D): ----- -0.157 ----- ----- ----- 0.588 RESID 36 (S): ----- -0.069 ----- ----- ----- -0.318 RESID 37 (T): ----- -0.231 ----- ----- ----- -0.432 RESID 38 (F): ----- 0.159 ----- ----- ----- 0.968 RESID 39 (K): ----- -0.037 ----- ----- ----- 0.456 RESID 40 (K): ----- -0.106 ----- ----- ----- -0.255 RESID 41 (C): ----- 0.063 ----- ----- ----- 0.427 RESID 42 (Q): ----- -0.212 ----- ----- ----- -0.134 RESID 43 (D): ----- -0.075 ----- ----- ----- -0.082 RESID 44 (L): ----- 0.069 ----- ----- ----- 0.068 RESID 45 (L): ----- -0.197 ----- ----- ----- -0.202 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 46 Average Difference: 0.135 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 44 Average Difference: -0.063 +/- 0.561 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.614 -0.158 RESID 2 (D): H 8.618 8.618 8.382 0.236 RESID 3 (N): HA 4.187 4.187 4.965 -0.778 RESID 3 (N): H 8.447 8.447 8.317 0.130 RESID 4 (K): HA 4.078 4.078 4.576 -0.498 RESID 4 (K): H 8.145 8.145 7.499 0.646 RESID 5 (C): HA 3.570 3.570 4.300 -0.730 RESID 5 (C): H 8.063 8.063 8.482 -0.419 RESID 6 (E): HA 3.330 3.330 4.377 -1.047 RESID 6 (E): H 6.954 6.954 8.254 -1.300 RESID 7 (N): HA 4.794 4.794 4.600 0.194 RESID 7 (N): H 7.129 7.129 8.007 -0.878 RESID 8 (S): HA 4.648 4.648 4.706 -0.058 RESID 8 (S): H 6.945 6.945 7.542 -0.597 RESID 9 (L): HA 4.215 4.215 4.110 0.105 RESID 9 (L): H 8.672 8.672 8.847 -0.175 RESID 10 (R): HA 3.905 3.905 4.053 -0.148 RESID 10 (R): H 8.201 8.201 8.627 -0.426 RESID 11 (R): HA 3.762 3.762 4.115 -0.353 RESID 11 (R): H 7.485 7.485 8.459 -0.974 RESID 12 (E): HA 4.195 4.195 4.327 -0.132 RESID 12 (E): H 8.089 8.089 7.658 0.431 RESID 13 (I): HA 3.720 3.720 3.754 -0.034 RESID 13 (I): H 8.829 8.829 8.212 0.617 RESID 14 (A): HA 4.218 4.218 3.922 0.296 RESID 14 (A): H 8.050 8.050 7.947 0.103 RESID 15 (C): HA 5.030 5.030 4.269 0.761 RESID 15 (C): H 9.106 9.106 8.020 1.086 RESID 16 (G): H 8.545 8.545 8.028 0.517 RESID 17 (Q): HA 4.153 4.153 3.872 0.281 RESID 17 (Q): H 8.031 8.031 8.005 0.026 RESID 18 (C): HA 3.626 3.626 4.115 -0.489 RESID 18 (C): H 9.267 9.267 8.202 1.065 RESID 19 (R): HA 3.769 3.769 4.246 -0.477 RESID 19 (R): H 8.771 8.771 8.356 0.415 RESID 20 (D): HA 4.387 4.387 4.730 -0.343 RESID 20 (D): H 7.462 7.462 7.863 -0.401 RESID 21 (K): HA 4.198 4.198 4.372 -0.174 RESID 21 (K): H 7.298 7.298 8.079 -0.781 RESID 22 (V): HA 3.711 3.711 4.294 -0.583 RESID 22 (V): H 8.051 8.051 7.799 0.252 RESID 23 (K): HA 3.965 3.965 4.619 -0.654 RESID 23 (K): H 8.112 8.112 8.160 -0.048 RESID 24 (T): HA 4.385 4.385 4.633 -0.248 RESID 24 (T): H 7.255 7.255 7.797 -0.542 RESID 25 (D): HA 4.399 4.399 4.648 -0.249 RESID 25 (D): H 8.909 8.909 8.737 0.172 RESID 26 (G): H 8.948 8.948 7.809 1.139 RESID 27 (Y): HA 3.770 3.770 4.493 -0.723 RESID 27 (Y): H 7.660 7.660 7.645 0.015 RESID 28 (F): HA 3.848 3.848 4.063 -0.215 RESID 28 (F): H 9.131 9.131 8.186 0.945 RESID 29 (Y): HA 3.666 3.666 3.649 0.017 RESID 29 (Y): H 8.263 8.263 7.926 0.337 RESID 30 (E): HA 3.549 3.549 3.860 -0.311 RESID 30 (E): H 7.623 7.623 8.119 -0.496 RESID 31 (C): HA 3.590 3.590 4.237 -0.646 RESID 31 (C): H 8.755 8.755 7.606 1.149 RESID 32 (C): HA 3.837 3.837 3.940 -0.103 RESID 32 (C): H 8.015 8.015 7.783 0.232 RESID 33 (T): HA 4.515 4.515 4.174 0.341 RESID 33 (T): H 7.160 7.160 7.592 -0.432 RESID 34 (S): HA 4.790 4.790 4.326 0.464 RESID 34 (S): H 8.459 8.459 8.190 0.269 RESID 35 (D): HA 4.447 4.447 4.584 -0.137 RESID 35 (D): H 9.395 9.395 8.808 0.587 RESID 36 (S): HA 4.197 4.197 4.225 -0.028 RESID 36 (S): H 8.411 8.411 8.796 -0.385 RESID 37 (T): HA 3.981 3.981 4.202 -0.221 RESID 37 (T): H 7.668 7.668 7.515 0.153 RESID 38 (F): HA 4.592 4.592 4.219 0.373 RESID 38 (F): H 8.413 8.413 7.814 0.599 RESID 39 (K): HA 3.711 3.711 3.395 0.316 RESID 39 (K): H 8.190 8.190 8.569 -0.379 RESID 40 (K): HA 4.031 4.031 4.141 -0.110 RESID 40 (K): H 7.251 7.251 7.469 -0.218 RESID 41 (C): HA 4.524 4.524 4.258 0.266 RESID 41 (C): H 8.175 8.175 8.828 -0.653 RESID 42 (Q): HA 3.652 3.652 3.856 -0.204 RESID 42 (Q): H 8.073 8.073 8.049 0.024 RESID 43 (D): HA 4.267 4.267 4.419 -0.152 RESID 43 (D): H 7.567 7.567 7.667 -0.100 RESID 44 (L): HA 4.127 4.127 4.154 -0.027 RESID 44 (L): H 7.827 7.827 7.881 -0.054 RESID 45 (L): HA 4.168 4.168 4.083 0.085 RESID 45 (L): H 7.349 7.349 8.057 -0.708 N HA C CA CB H RESID 3 (N): ----- -0.778 ----- ----- ----- 0.130 RESID 4 (K): ----- -0.498 ----- ----- ----- 0.646 RESID 5 (C): ----- -0.730 ----- ----- ----- -0.419 RESID 6 (E): ----- -1.047 ----- ----- ----- -1.300 RESID 7 (N): ----- 0.194 ----- ----- ----- -0.878 RESID 8 (S): ----- -0.058 ----- ----- ----- -0.597 RESID 9 (L): ----- 0.105 ----- ----- ----- -0.175 RESID 10 (R): ----- -0.148 ----- ----- ----- -0.426 RESID 11 (R): ----- -0.353 ----- ----- ----- -0.974 RESID 12 (E): ----- -0.132 ----- ----- ----- 0.431 RESID 13 (I): ----- -0.034 ----- ----- ----- 0.617 RESID 14 (A): ----- 0.296 ----- ----- ----- 0.103 RESID 15 (C): ----- 0.761 ----- ----- ----- 1.086 RESID 16 (G): ----- ----- ----- ----- ----- 0.517 RESID 17 (Q): ----- 0.281 ----- ----- ----- 0.026 RESID 18 (C): ----- -0.489 ----- ----- ----- 1.065 RESID 19 (R): ----- -0.477 ----- ----- ----- 0.415 RESID 20 (D): ----- -0.343 ----- ----- ----- -0.401 RESID 21 (K): ----- -0.174 ----- ----- ----- -0.781 RESID 22 (V): ----- -0.583 ----- ----- ----- 0.252 RESID 23 (K): ----- -0.654 ----- ----- ----- -0.048 RESID 24 (T): ----- -0.248 ----- ----- ----- -0.542 RESID 25 (D): ----- -0.249 ----- ----- ----- 0.172 RESID 26 (G): ----- ----- ----- ----- ----- 1.139 RESID 27 (Y): ----- -0.723 ----- ----- ----- 0.015 RESID 28 (F): ----- -0.215 ----- ----- ----- 0.945 RESID 29 (Y): ----- 0.017 ----- ----- ----- 0.337 RESID 30 (E): ----- -0.311 ----- ----- ----- -0.496 RESID 31 (C): ----- -0.646 ----- ----- ----- 1.149 RESID 32 (C): ----- -0.103 ----- ----- ----- 0.232 RESID 33 (T): ----- 0.341 ----- ----- ----- -0.432 RESID 34 (S): ----- 0.464 ----- ----- ----- 0.269 RESID 35 (D): ----- -0.137 ----- ----- ----- 0.587 RESID 36 (S): ----- -0.028 ----- ----- ----- -0.385 RESID 37 (T): ----- -0.221 ----- ----- ----- 0.153 RESID 38 (F): ----- 0.373 ----- ----- ----- 0.599 RESID 39 (K): ----- 0.316 ----- ----- ----- -0.379 RESID 40 (K): ----- -0.110 ----- ----- ----- -0.218 RESID 41 (C): ----- 0.266 ----- ----- ----- -0.653 RESID 42 (Q): ----- -0.204 ----- ----- ----- 0.024 RESID 43 (D): ----- -0.152 ----- ----- ----- -0.100 RESID 44 (L): ----- -0.027 ----- ----- ----- -0.054 RESID 45 (L): ----- 0.085 ----- ----- ----- -0.708 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 46 Average Difference: 0.128 +/- 0.374 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: 0.590 ppm Count: 44 Average Difference: -0.027 +/- 0.596 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.603 -0.147 RESID 2 (D): H 8.618 8.618 8.357 0.261 RESID 3 (N): HA 4.187 4.187 4.266 -0.079 RESID 3 (N): H 8.447 8.447 8.494 -0.047 RESID 4 (K): HA 4.078 4.078 4.214 -0.136 RESID 4 (K): H 8.145 8.145 7.486 0.659 RESID 5 (C): HA 3.570 3.570 4.613 -1.043 RESID 5 (C): H 8.063 8.063 8.653 -0.590 RESID 6 (E): HA 3.330 3.330 4.382 -1.052 RESID 6 (E): H 6.954 6.954 7.795 -0.841 RESID 7 (N): HA 4.794 4.794 4.598 0.197 RESID 7 (N): H 7.129 7.129 7.865 -0.736 RESID 8 (S): HA 4.648 4.648 4.689 -0.041 RESID 8 (S): H 6.945 6.945 7.889 -0.944 RESID 9 (L): HA 4.215 4.215 4.148 0.067 RESID 9 (L): H 8.672 8.672 8.763 -0.091 RESID 10 (R): HA 3.905 3.905 4.108 -0.203 RESID 10 (R): H 8.201 8.201 8.504 -0.303 RESID 11 (R): HA 3.762 3.762 4.199 -0.437 RESID 11 (R): H 7.485 7.485 7.920 -0.435 RESID 12 (E): HA 4.195 4.195 4.218 -0.023 RESID 12 (E): H 8.089 8.089 7.696 0.394 RESID 13 (I): HA 3.720 3.720 3.676 0.044 RESID 13 (I): H 8.829 8.829 8.267 0.562 RESID 14 (A): HA 4.218 4.218 3.727 0.491 RESID 14 (A): H 8.050 8.050 8.638 -0.588 RESID 15 (C): HA 5.030 5.030 4.176 0.854 RESID 15 (C): H 9.106 9.106 7.998 1.108 RESID 16 (G): H 8.545 8.545 8.270 0.275 RESID 17 (Q): HA 4.153 4.153 3.853 0.300 RESID 17 (Q): H 8.031 8.031 7.935 0.096 RESID 18 (C): HA 3.626 3.626 4.088 -0.462 RESID 18 (C): H 9.267 9.267 8.300 0.967 RESID 19 (R): HA 3.769 3.769 4.308 -0.539 RESID 19 (R): H 8.771 8.771 8.267 0.504 RESID 20 (D): HA 4.387 4.387 4.717 -0.330 RESID 20 (D): H 7.462 7.462 7.798 -0.336 RESID 21 (K): HA 4.198 4.198 4.385 -0.187 RESID 21 (K): H 7.298 7.298 7.894 -0.596 RESID 22 (V): HA 3.711 3.711 4.121 -0.410 RESID 22 (V): H 8.051 8.051 7.684 0.367 RESID 23 (K): HA 3.965 3.965 4.367 -0.402 RESID 23 (K): H 8.112 8.112 8.302 -0.190 RESID 24 (T): HA 4.385 4.385 4.567 -0.182 RESID 24 (T): H 7.255 7.255 7.888 -0.633 RESID 25 (D): HA 4.399 4.399 4.616 -0.217 RESID 25 (D): H 8.909 8.909 8.771 0.138 RESID 26 (G): H 8.948 8.948 8.537 0.411 RESID 27 (Y): HA 3.770 3.770 4.286 -0.516 RESID 27 (Y): H 7.660 7.660 7.906 -0.246 RESID 28 (F): HA 3.848 3.848 4.107 -0.259 RESID 28 (F): H 9.131 9.131 8.127 1.004 RESID 29 (Y): HA 3.666 3.666 3.793 -0.127 RESID 29 (Y): H 8.263 8.263 8.665 -0.402 RESID 30 (E): HA 3.549 3.549 4.011 -0.462 RESID 30 (E): H 7.623 7.623 7.966 -0.343 RESID 31 (C): HA 3.590 3.590 4.695 -1.105 RESID 31 (C): H 8.755 8.755 8.510 0.245 RESID 32 (C): HA 3.837 3.837 4.009 -0.172 RESID 32 (C): H 8.015 8.015 8.201 -0.186 RESID 33 (T): HA 4.515 4.515 4.151 0.364 RESID 33 (T): H 7.160 7.160 7.786 -0.626 RESID 34 (S): HA 4.790 4.790 4.438 0.352 RESID 34 (S): H 8.459 8.459 7.904 0.555 RESID 35 (D): HA 4.447 4.447 4.646 -0.199 RESID 35 (D): H 9.395 9.395 8.780 0.615 RESID 36 (S): HA 4.197 4.197 4.171 0.026 RESID 36 (S): H 8.411 8.411 8.549 -0.138 RESID 37 (T): HA 3.981 3.981 4.101 -0.120 RESID 37 (T): H 7.668 7.668 7.676 -0.008 RESID 38 (F): HA 4.592 4.592 4.211 0.381 RESID 38 (F): H 8.413 8.413 7.700 0.713 RESID 39 (K): HA 3.711 3.711 3.822 -0.111 RESID 39 (K): H 8.190 8.190 8.118 0.072 RESID 40 (K): HA 4.031 4.031 4.159 -0.128 RESID 40 (K): H 7.251 7.251 7.739 -0.488 RESID 41 (C): HA 4.524 4.524 4.386 0.138 RESID 41 (C): H 8.175 8.175 8.151 0.024 RESID 42 (Q): HA 3.652 3.652 3.677 -0.025 RESID 42 (Q): H 8.073 8.073 7.941 0.132 RESID 43 (D): HA 4.267 4.267 4.353 -0.086 RESID 43 (D): H 7.567 7.567 7.659 -0.092 RESID 44 (L): HA 4.127 4.127 4.014 0.113 RESID 44 (L): H 7.827 7.827 7.913 -0.086 RESID 45 (L): HA 4.168 4.168 4.297 -0.129 RESID 45 (L): H 7.349 7.349 7.507 -0.158 N HA C CA CB H RESID 3 (N): ----- -0.079 ----- ----- ----- -0.047 RESID 4 (K): ----- -0.136 ----- ----- ----- 0.659 RESID 5 (C): ----- -1.043 ----- ----- ----- -0.590 RESID 6 (E): ----- -1.052 ----- ----- ----- -0.841 RESID 7 (N): ----- 0.197 ----- ----- ----- -0.736 RESID 8 (S): ----- -0.041 ----- ----- ----- -0.944 RESID 9 (L): ----- 0.067 ----- ----- ----- -0.091 RESID 10 (R): ----- -0.203 ----- ----- ----- -0.303 RESID 11 (R): ----- -0.437 ----- ----- ----- -0.435 RESID 12 (E): ----- -0.023 ----- ----- ----- 0.394 RESID 13 (I): ----- 0.044 ----- ----- ----- 0.562 RESID 14 (A): ----- 0.491 ----- ----- ----- -0.588 RESID 15 (C): ----- 0.854 ----- ----- ----- 1.108 RESID 16 (G): ----- ----- ----- ----- ----- 0.275 RESID 17 (Q): ----- 0.300 ----- ----- ----- 0.096 RESID 18 (C): ----- -0.462 ----- ----- ----- 0.967 RESID 19 (R): ----- -0.539 ----- ----- ----- 0.504 RESID 20 (D): ----- -0.330 ----- ----- ----- -0.336 RESID 21 (K): ----- -0.187 ----- ----- ----- -0.596 RESID 22 (V): ----- -0.410 ----- ----- ----- 0.367 RESID 23 (K): ----- -0.402 ----- ----- ----- -0.190 RESID 24 (T): ----- -0.182 ----- ----- ----- -0.633 RESID 25 (D): ----- -0.217 ----- ----- ----- 0.138 RESID 26 (G): ----- ----- ----- ----- ----- 0.411 RESID 27 (Y): ----- -0.516 ----- ----- ----- -0.246 RESID 28 (F): ----- -0.259 ----- ----- ----- 1.004 RESID 29 (Y): ----- -0.127 ----- ----- ----- -0.402 RESID 30 (E): ----- -0.462 ----- ----- ----- -0.343 RESID 31 (C): ----- -1.105 ----- ----- ----- 0.245 RESID 32 (C): ----- -0.172 ----- ----- ----- -0.186 RESID 33 (T): ----- 0.364 ----- ----- ----- -0.626 RESID 34 (S): ----- 0.352 ----- ----- ----- 0.555 RESID 35 (D): ----- -0.199 ----- ----- ----- 0.615 RESID 36 (S): ----- 0.026 ----- ----- ----- -0.138 RESID 37 (T): ----- -0.120 ----- ----- ----- -0.008 RESID 38 (F): ----- 0.381 ----- ----- ----- 0.713 RESID 39 (K): ----- -0.111 ----- ----- ----- 0.072 RESID 40 (K): ----- -0.128 ----- ----- ----- -0.488 RESID 41 (C): ----- 0.138 ----- ----- ----- 0.024 RESID 42 (Q): ----- -0.025 ----- ----- ----- 0.132 RESID 43 (D): ----- -0.086 ----- ----- ----- -0.092 RESID 44 (L): ----- 0.113 ----- ----- ----- -0.086 RESID 45 (L): ----- -0.129 ----- ----- ----- -0.158 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 46 Average Difference: 0.101 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 44 Average Difference: 0.000 +/- 0.510 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.903 -0.447 RESID 2 (D): H 8.618 8.618 8.473 0.145 RESID 3 (N): HA 4.187 4.187 4.965 -0.778 RESID 3 (N): H 8.447 8.447 8.384 0.063 RESID 4 (K): HA 4.078 4.078 4.331 -0.253 RESID 4 (K): H 8.145 8.145 7.643 0.502 RESID 5 (C): HA 3.570 3.570 4.533 -0.963 RESID 5 (C): H 8.063 8.063 8.623 -0.560 RESID 6 (E): HA 3.330 3.330 4.406 -1.076 RESID 6 (E): H 6.954 6.954 7.938 -0.984 RESID 7 (N): HA 4.794 4.794 4.627 0.167 RESID 7 (N): H 7.129 7.129 7.796 -0.667 RESID 8 (S): HA 4.648 4.648 4.727 -0.079 RESID 8 (S): H 6.945 6.945 7.953 -1.008 RESID 9 (L): HA 4.215 4.215 4.385 -0.170 RESID 9 (L): H 8.672 8.672 8.755 -0.083 RESID 10 (R): HA 3.905 3.905 3.989 -0.084 RESID 10 (R): H 8.201 8.201 8.641 -0.440 RESID 11 (R): HA 3.762 3.762 4.268 -0.506 RESID 11 (R): H 7.485 7.485 7.905 -0.420 RESID 12 (E): HA 4.195 4.195 4.197 -0.002 RESID 12 (E): H 8.089 8.089 7.561 0.528 RESID 13 (I): HA 3.720 3.720 3.617 0.103 RESID 13 (I): H 8.829 8.829 8.503 0.326 RESID 14 (A): HA 4.218 4.218 3.910 0.308 RESID 14 (A): H 8.050 8.050 8.373 -0.323 RESID 15 (C): HA 5.030 5.030 4.279 0.751 RESID 15 (C): H 9.106 9.106 8.056 1.050 RESID 16 (G): H 8.545 8.545 7.949 0.596 RESID 17 (Q): HA 4.153 4.153 3.819 0.334 RESID 17 (Q): H 8.031 8.031 8.000 0.031 RESID 18 (C): HA 3.626 3.626 4.133 -0.507 RESID 18 (C): H 9.267 9.267 8.177 1.090 RESID 19 (R): HA 3.769 3.769 4.322 -0.553 RESID 19 (R): H 8.771 8.771 7.970 0.801 RESID 20 (D): HA 4.387 4.387 4.721 -0.334 RESID 20 (D): H 7.462 7.462 8.048 -0.586 RESID 21 (K): HA 4.198 4.198 4.372 -0.174 RESID 21 (K): H 7.298 7.298 7.615 -0.317 RESID 22 (V): HA 3.711 3.711 4.257 -0.546 RESID 22 (V): H 8.051 8.051 7.692 0.359 RESID 23 (K): HA 3.965 3.965 4.522 -0.557 RESID 23 (K): H 8.112 8.112 8.230 -0.118 RESID 24 (T): HA 4.385 4.385 4.560 -0.175 RESID 24 (T): H 7.255 7.255 7.878 -0.623 RESID 25 (D): HA 4.399 4.399 4.686 -0.287 RESID 25 (D): H 8.909 8.909 8.749 0.160 RESID 26 (G): H 8.948 8.948 8.835 0.113 RESID 27 (Y): HA 3.770 3.770 4.463 -0.693 RESID 27 (Y): H 7.660 7.660 7.375 0.285 RESID 28 (F): HA 3.848 3.848 4.115 -0.267 RESID 28 (F): H 9.131 9.131 8.526 0.605 RESID 29 (Y): HA 3.666 3.666 3.202 0.464 RESID 29 (Y): H 8.263 8.263 8.040 0.223 RESID 30 (E): HA 3.549 3.549 4.124 -0.575 RESID 30 (E): H 7.623 7.623 8.207 -0.584 RESID 31 (C): HA 3.590 3.590 4.358 -0.768 RESID 31 (C): H 8.755 8.755 7.572 1.183 RESID 32 (C): HA 3.837 3.837 4.238 -0.401 RESID 32 (C): H 8.015 8.015 7.894 0.121 RESID 33 (T): HA 4.515 4.515 4.181 0.334 RESID 33 (T): H 7.160 7.160 7.642 -0.482 RESID 34 (S): HA 4.790 4.790 4.638 0.152 RESID 34 (S): H 8.459 8.459 7.958 0.501 RESID 35 (D): HA 4.447 4.447 4.574 -0.127 RESID 35 (D): H 9.395 9.395 8.877 0.518 RESID 36 (S): HA 4.197 4.197 4.154 0.043 RESID 36 (S): H 8.411 8.411 8.724 -0.313 RESID 37 (T): HA 3.981 3.981 4.107 -0.126 RESID 37 (T): H 7.668 7.668 7.808 -0.140 RESID 38 (F): HA 4.592 4.592 4.195 0.397 RESID 38 (F): H 8.413 8.413 7.771 0.642 RESID 39 (K): HA 3.711 3.711 4.000 -0.289 RESID 39 (K): H 8.190 8.190 8.274 -0.084 RESID 40 (K): HA 4.031 4.031 4.174 -0.143 RESID 40 (K): H 7.251 7.251 7.910 -0.659 RESID 41 (C): HA 4.524 4.524 4.195 0.329 RESID 41 (C): H 8.175 8.175 8.543 -0.368 RESID 42 (Q): HA 3.652 3.652 3.717 -0.065 RESID 42 (Q): H 8.073 8.073 8.034 0.039 RESID 43 (D): HA 4.267 4.267 4.425 -0.158 RESID 43 (D): H 7.567 7.567 7.695 -0.128 RESID 44 (L): HA 4.127 4.127 4.140 -0.013 RESID 44 (L): H 7.827 7.827 7.927 -0.100 RESID 45 (L): HA 4.168 4.168 4.095 0.073 RESID 45 (L): H 7.349 7.349 7.721 -0.372 N HA C CA CB H RESID 3 (N): ----- -0.778 ----- ----- ----- 0.063 RESID 4 (K): ----- -0.253 ----- ----- ----- 0.502 RESID 5 (C): ----- -0.963 ----- ----- ----- -0.560 RESID 6 (E): ----- -1.076 ----- ----- ----- -0.984 RESID 7 (N): ----- 0.167 ----- ----- ----- -0.667 RESID 8 (S): ----- -0.079 ----- ----- ----- -1.008 RESID 9 (L): ----- -0.170 ----- ----- ----- -0.083 RESID 10 (R): ----- -0.084 ----- ----- ----- -0.440 RESID 11 (R): ----- -0.506 ----- ----- ----- -0.420 RESID 12 (E): ----- -0.002 ----- ----- ----- 0.528 RESID 13 (I): ----- 0.103 ----- ----- ----- 0.326 RESID 14 (A): ----- 0.308 ----- ----- ----- -0.323 RESID 15 (C): ----- 0.751 ----- ----- ----- 1.050 RESID 16 (G): ----- ----- ----- ----- ----- 0.596 RESID 17 (Q): ----- 0.334 ----- ----- ----- 0.031 RESID 18 (C): ----- -0.507 ----- ----- ----- 1.090 RESID 19 (R): ----- -0.553 ----- ----- ----- 0.801 RESID 20 (D): ----- -0.334 ----- ----- ----- -0.586 RESID 21 (K): ----- -0.174 ----- ----- ----- -0.317 RESID 22 (V): ----- -0.546 ----- ----- ----- 0.359 RESID 23 (K): ----- -0.557 ----- ----- ----- -0.118 RESID 24 (T): ----- -0.175 ----- ----- ----- -0.623 RESID 25 (D): ----- -0.287 ----- ----- ----- 0.160 RESID 26 (G): ----- ----- ----- ----- ----- 0.113 RESID 27 (Y): ----- -0.693 ----- ----- ----- 0.285 RESID 28 (F): ----- -0.267 ----- ----- ----- 0.605 RESID 29 (Y): ----- 0.464 ----- ----- ----- 0.223 RESID 30 (E): ----- -0.575 ----- ----- ----- -0.584 RESID 31 (C): ----- -0.768 ----- ----- ----- 1.183 RESID 32 (C): ----- -0.401 ----- ----- ----- 0.121 RESID 33 (T): ----- 0.334 ----- ----- ----- -0.482 RESID 34 (S): ----- 0.152 ----- ----- ----- 0.501 RESID 35 (D): ----- -0.127 ----- ----- ----- 0.518 RESID 36 (S): ----- 0.043 ----- ----- ----- -0.313 RESID 37 (T): ----- -0.126 ----- ----- ----- -0.140 RESID 38 (F): ----- 0.397 ----- ----- ----- 0.642 RESID 39 (K): ----- -0.289 ----- ----- ----- -0.084 RESID 40 (K): ----- -0.143 ----- ----- ----- -0.659 RESID 41 (C): ----- 0.329 ----- ----- ----- -0.368 RESID 42 (Q): ----- -0.065 ----- ----- ----- 0.039 RESID 43 (D): ----- -0.158 ----- ----- ----- -0.128 RESID 44 (L): ----- -0.013 ----- ----- ----- -0.100 RESID 45 (L): ----- 0.073 ----- ----- ----- -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: 0.429 ppm Count: 46 Average Difference: 0.136 +/- 0.412 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: 0.532 ppm Count: 44 Average Difference: -0.012 +/- 0.538 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.830 -0.374 RESID 2 (D): H 8.618 8.618 8.481 0.137 RESID 3 (N): HA 4.187 4.187 4.719 -0.532 RESID 3 (N): H 8.447 8.447 7.984 0.463 RESID 4 (K): HA 4.078 4.078 4.705 -0.627 RESID 4 (K): H 8.145 8.145 7.793 0.352 RESID 5 (C): HA 3.570 3.570 4.492 -0.922 RESID 5 (C): H 8.063 8.063 8.375 -0.312 RESID 6 (E): HA 3.330 3.330 4.339 -1.009 RESID 6 (E): H 6.954 6.954 7.803 -0.849 RESID 7 (N): HA 4.794 4.794 4.628 0.166 RESID 7 (N): H 7.129 7.129 7.838 -0.709 RESID 8 (S): HA 4.648 4.648 4.676 -0.028 RESID 8 (S): H 6.945 6.945 7.784 -0.839 RESID 9 (L): HA 4.215 4.215 4.048 0.167 RESID 9 (L): H 8.672 8.672 8.726 -0.054 RESID 10 (R): HA 3.905 3.905 4.052 -0.147 RESID 10 (R): H 8.201 8.201 8.621 -0.420 RESID 11 (R): HA 3.762 3.762 4.161 -0.399 RESID 11 (R): H 7.485 7.485 7.824 -0.339 RESID 12 (E): HA 4.195 4.195 4.152 0.043 RESID 12 (E): H 8.089 8.089 7.654 0.435 RESID 13 (I): HA 3.720 3.720 3.568 0.152 RESID 13 (I): H 8.829 8.829 8.266 0.563 RESID 14 (A): HA 4.218 4.218 3.920 0.298 RESID 14 (A): H 8.050 8.050 8.104 -0.054 RESID 15 (C): HA 5.030 5.030 4.181 0.849 RESID 15 (C): H 9.106 9.106 7.926 1.180 RESID 16 (G): H 8.545 8.545 8.395 0.150 RESID 17 (Q): HA 4.153 4.153 3.817 0.336 RESID 17 (Q): H 8.031 8.031 7.893 0.138 RESID 18 (C): HA 3.626 3.626 4.172 -0.546 RESID 18 (C): H 9.267 9.267 8.101 1.166 RESID 19 (R): HA 3.769 3.769 4.574 -0.805 RESID 19 (R): H 8.771 8.771 8.182 0.589 RESID 20 (D): HA 4.387 4.387 4.686 -0.299 RESID 20 (D): H 7.462 7.462 7.689 -0.227 RESID 21 (K): HA 4.198 4.198 4.360 -0.162 RESID 21 (K): H 7.298 7.298 8.210 -0.912 RESID 22 (V): HA 3.711 3.711 4.190 -0.479 RESID 22 (V): H 8.051 8.051 8.047 0.004 RESID 23 (K): HA 3.965 3.965 4.464 -0.499 RESID 23 (K): H 8.112 8.112 7.471 0.641 RESID 24 (T): HA 4.385 4.385 4.622 -0.237 RESID 24 (T): H 7.255 7.255 7.947 -0.692 RESID 25 (D): HA 4.399 4.399 4.738 -0.339 RESID 25 (D): H 8.909 8.909 8.758 0.151 RESID 26 (G): H 8.948 8.948 8.831 0.117 RESID 27 (Y): HA 3.770 3.770 4.380 -0.610 RESID 27 (Y): H 7.660 7.660 8.024 -0.364 RESID 28 (F): HA 3.848 3.848 4.145 -0.297 RESID 28 (F): H 9.131 9.131 8.071 1.060 RESID 29 (Y): HA 3.666 3.666 3.218 0.448 RESID 29 (Y): H 8.263 8.263 8.254 0.009 RESID 30 (E): HA 3.549 3.549 3.789 -0.240 RESID 30 (E): H 7.623 7.623 7.878 -0.255 RESID 31 (C): HA 3.590 3.590 4.250 -0.660 RESID 31 (C): H 8.755 8.755 7.836 0.919 RESID 32 (C): HA 3.837 3.837 3.968 -0.131 RESID 32 (C): H 8.015 8.015 8.115 -0.100 RESID 33 (T): HA 4.515 4.515 4.081 0.434 RESID 33 (T): H 7.160 7.160 7.940 -0.780 RESID 34 (S): HA 4.790 4.790 4.454 0.336 RESID 34 (S): H 8.459 8.459 7.893 0.566 RESID 35 (D): HA 4.447 4.447 4.638 -0.191 RESID 35 (D): H 9.395 9.395 8.649 0.746 RESID 36 (S): HA 4.197 4.197 4.232 -0.035 RESID 36 (S): H 8.411 8.411 8.343 0.068 RESID 37 (T): HA 3.981 3.981 4.030 -0.049 RESID 37 (T): H 7.668 7.668 8.209 -0.541 RESID 38 (F): HA 4.592 4.592 4.284 0.308 RESID 38 (F): H 8.413 8.413 7.933 0.480 RESID 39 (K): HA 3.711 3.711 3.679 0.032 RESID 39 (K): H 8.190 8.190 8.095 0.095 RESID 40 (K): HA 4.031 4.031 4.187 -0.156 RESID 40 (K): H 7.251 7.251 7.797 -0.546 RESID 41 (C): HA 4.524 4.524 4.229 0.295 RESID 41 (C): H 8.175 8.175 8.296 -0.121 RESID 42 (Q): HA 3.652 3.652 3.883 -0.231 RESID 42 (Q): H 8.073 8.073 8.271 -0.198 RESID 43 (D): HA 4.267 4.267 4.340 -0.073 RESID 43 (D): H 7.567 7.567 7.965 -0.398 RESID 44 (L): HA 4.127 4.127 4.158 -0.031 RESID 44 (L): H 7.827 7.827 7.913 -0.086 RESID 45 (L): HA 4.168 4.168 4.243 -0.075 RESID 45 (L): H 7.349 7.349 7.625 -0.276 N HA C CA CB H RESID 3 (N): ----- -0.532 ----- ----- ----- 0.463 RESID 4 (K): ----- -0.627 ----- ----- ----- 0.352 RESID 5 (C): ----- -0.922 ----- ----- ----- -0.312 RESID 6 (E): ----- -1.009 ----- ----- ----- -0.849 RESID 7 (N): ----- 0.166 ----- ----- ----- -0.709 RESID 8 (S): ----- -0.028 ----- ----- ----- -0.839 RESID 9 (L): ----- 0.167 ----- ----- ----- -0.054 RESID 10 (R): ----- -0.147 ----- ----- ----- -0.420 RESID 11 (R): ----- -0.399 ----- ----- ----- -0.339 RESID 12 (E): ----- 0.043 ----- ----- ----- 0.435 RESID 13 (I): ----- 0.152 ----- ----- ----- 0.563 RESID 14 (A): ----- 0.298 ----- ----- ----- -0.054 RESID 15 (C): ----- 0.849 ----- ----- ----- 1.180 RESID 16 (G): ----- ----- ----- ----- ----- 0.150 RESID 17 (Q): ----- 0.336 ----- ----- ----- 0.138 RESID 18 (C): ----- -0.546 ----- ----- ----- 1.166 RESID 19 (R): ----- -0.805 ----- ----- ----- 0.589 RESID 20 (D): ----- -0.299 ----- ----- ----- -0.227 RESID 21 (K): ----- -0.162 ----- ----- ----- -0.912 RESID 22 (V): ----- -0.479 ----- ----- ----- 0.004 RESID 23 (K): ----- -0.499 ----- ----- ----- 0.641 RESID 24 (T): ----- -0.237 ----- ----- ----- -0.692 RESID 25 (D): ----- -0.339 ----- ----- ----- 0.151 RESID 26 (G): ----- ----- ----- ----- ----- 0.117 RESID 27 (Y): ----- -0.610 ----- ----- ----- -0.364 RESID 28 (F): ----- -0.297 ----- ----- ----- 1.060 RESID 29 (Y): ----- 0.448 ----- ----- ----- 0.009 RESID 30 (E): ----- -0.240 ----- ----- ----- -0.255 RESID 31 (C): ----- -0.660 ----- ----- ----- 0.919 RESID 32 (C): ----- -0.131 ----- ----- ----- -0.100 RESID 33 (T): ----- 0.434 ----- ----- ----- -0.780 RESID 34 (S): ----- 0.336 ----- ----- ----- 0.566 RESID 35 (D): ----- -0.191 ----- ----- ----- 0.746 RESID 36 (S): ----- -0.035 ----- ----- ----- 0.068 RESID 37 (T): ----- -0.049 ----- ----- ----- -0.541 RESID 38 (F): ----- 0.308 ----- ----- ----- 0.480 RESID 39 (K): ----- 0.032 ----- ----- ----- 0.095 RESID 40 (K): ----- -0.156 ----- ----- ----- -0.546 RESID 41 (C): ----- 0.295 ----- ----- ----- -0.121 RESID 42 (Q): ----- -0.231 ----- ----- ----- -0.198 RESID 43 (D): ----- -0.073 ----- ----- ----- -0.398 RESID 44 (L): ----- -0.031 ----- ----- ----- -0.086 RESID 45 (L): ----- -0.075 ----- ----- ----- -0.276 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 46 Average Difference: 0.105 +/- 0.407 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: 44 Average Difference: -0.022 +/- 0.548 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.620 -0.164 RESID 2 (D): H 8.618 8.618 8.225 0.393 RESID 3 (N): HA 4.187 4.187 4.811 -0.624 RESID 3 (N): H 8.447 8.447 7.899 0.548 RESID 4 (K): HA 4.078 4.078 4.553 -0.475 RESID 4 (K): H 8.145 8.145 7.925 0.220 RESID 5 (C): HA 3.570 3.570 4.504 -0.934 RESID 5 (C): H 8.063 8.063 8.365 -0.302 RESID 6 (E): HA 3.330 3.330 4.332 -1.002 RESID 6 (E): H 6.954 6.954 8.005 -1.051 RESID 7 (N): HA 4.794 4.794 4.603 0.191 RESID 7 (N): H 7.129 7.129 8.042 -0.913 RESID 8 (S): HA 4.648 4.648 4.706 -0.058 RESID 8 (S): H 6.945 6.945 8.171 -1.226 RESID 9 (L): HA 4.215 4.215 4.417 -0.202 RESID 9 (L): H 8.672 8.672 8.554 0.118 RESID 10 (R): HA 3.905 3.905 4.050 -0.145 RESID 10 (R): H 8.201 8.201 8.600 -0.399 RESID 11 (R): HA 3.762 3.762 4.035 -0.273 RESID 11 (R): H 7.485 7.485 8.564 -1.079 RESID 12 (E): HA 4.195 4.195 4.151 0.044 RESID 12 (E): H 8.089 8.089 7.658 0.431 RESID 13 (I): HA 3.720 3.720 3.505 0.215 RESID 13 (I): H 8.829 8.829 8.474 0.355 RESID 14 (A): HA 4.218 4.218 3.921 0.297 RESID 14 (A): H 8.050 8.050 8.436 -0.386 RESID 15 (C): HA 5.030 5.030 4.236 0.794 RESID 15 (C): H 9.106 9.106 7.908 1.198 RESID 16 (G): H 8.545 8.545 8.613 -0.068 RESID 17 (Q): HA 4.153 4.153 3.942 0.211 RESID 17 (Q): H 8.031 8.031 8.196 -0.165 RESID 18 (C): HA 3.626 3.626 4.093 -0.467 RESID 18 (C): H 9.267 9.267 8.396 0.871 RESID 19 (R): HA 3.769 3.769 4.117 -0.348 RESID 19 (R): H 8.771 8.771 7.981 0.790 RESID 20 (D): HA 4.387 4.387 4.643 -0.256 RESID 20 (D): H 7.462 7.462 7.924 -0.462 RESID 21 (K): HA 4.198 4.198 4.319 -0.121 RESID 21 (K): H 7.298 7.298 8.034 -0.736 RESID 22 (V): HA 3.711 3.711 4.026 -0.315 RESID 22 (V): H 8.051 8.051 7.784 0.267 RESID 23 (K): HA 3.965 3.965 4.309 -0.344 RESID 23 (K): H 8.112 8.112 8.216 -0.104 RESID 24 (T): HA 4.385 4.385 4.627 -0.242 RESID 24 (T): H 7.255 7.255 7.765 -0.510 RESID 25 (D): HA 4.399 4.399 4.868 -0.469 RESID 25 (D): H 8.909 8.909 8.682 0.227 RESID 26 (G): H 8.948 8.948 8.194 0.754 RESID 27 (Y): HA 3.770 3.770 4.392 -0.622 RESID 27 (Y): H 7.660 7.660 7.906 -0.246 RESID 28 (F): HA 3.848 3.848 4.105 -0.257 RESID 28 (F): H 9.131 9.131 8.104 1.027 RESID 29 (Y): HA 3.666 3.666 3.141 0.525 RESID 29 (Y): H 8.263 8.263 7.952 0.311 RESID 30 (E): HA 3.549 3.549 3.742 -0.193 RESID 30 (E): H 7.623 7.623 7.769 -0.146 RESID 31 (C): HA 3.590 3.590 4.207 -0.617 RESID 31 (C): H 8.755 8.755 7.935 0.820 RESID 32 (C): HA 3.837 3.837 3.952 -0.115 RESID 32 (C): H 8.015 8.015 8.126 -0.111 RESID 33 (T): HA 4.515 4.515 4.015 0.500 RESID 33 (T): H 7.160 7.160 7.505 -0.345 RESID 34 (S): HA 4.790 4.790 4.469 0.321 RESID 34 (S): H 8.459 8.459 7.715 0.744 RESID 35 (D): HA 4.447 4.447 4.766 -0.319 RESID 35 (D): H 9.395 9.395 8.951 0.444 RESID 36 (S): HA 4.197 4.197 4.063 0.134 RESID 36 (S): H 8.411 8.411 8.826 -0.415 RESID 37 (T): HA 3.981 3.981 4.005 -0.024 RESID 37 (T): H 7.668 7.668 8.098 -0.430 RESID 38 (F): HA 4.592 4.592 4.362 0.230 RESID 38 (F): H 8.413 8.413 7.894 0.519 RESID 39 (K): HA 3.711 3.711 3.375 0.336 RESID 39 (K): H 8.190 8.190 7.859 0.331 RESID 40 (K): HA 4.031 4.031 4.208 -0.177 RESID 40 (K): H 7.251 7.251 7.823 -0.572 RESID 41 (C): HA 4.524 4.524 4.357 0.167 RESID 41 (C): H 8.175 8.175 7.866 0.309 RESID 42 (Q): HA 3.652 3.652 3.957 -0.305 RESID 42 (Q): H 8.073 8.073 8.486 -0.413 RESID 43 (D): HA 4.267 4.267 4.530 -0.263 RESID 43 (D): H 7.567 7.567 8.096 -0.529 RESID 44 (L): HA 4.127 4.127 4.068 0.059 RESID 44 (L): H 7.827 7.827 7.612 0.214 RESID 45 (L): HA 4.168 4.168 4.234 -0.066 RESID 45 (L): H 7.349 7.349 7.798 -0.449 N HA C CA CB H RESID 3 (N): ----- -0.624 ----- ----- ----- 0.548 RESID 4 (K): ----- -0.475 ----- ----- ----- 0.220 RESID 5 (C): ----- -0.934 ----- ----- ----- -0.302 RESID 6 (E): ----- -1.002 ----- ----- ----- -1.051 RESID 7 (N): ----- 0.191 ----- ----- ----- -0.913 RESID 8 (S): ----- -0.058 ----- ----- ----- -1.226 RESID 9 (L): ----- -0.202 ----- ----- ----- 0.118 RESID 10 (R): ----- -0.145 ----- ----- ----- -0.399 RESID 11 (R): ----- -0.273 ----- ----- ----- -1.079 RESID 12 (E): ----- 0.044 ----- ----- ----- 0.431 RESID 13 (I): ----- 0.215 ----- ----- ----- 0.355 RESID 14 (A): ----- 0.297 ----- ----- ----- -0.386 RESID 15 (C): ----- 0.794 ----- ----- ----- 1.198 RESID 16 (G): ----- ----- ----- ----- ----- -0.068 RESID 17 (Q): ----- 0.211 ----- ----- ----- -0.165 RESID 18 (C): ----- -0.467 ----- ----- ----- 0.871 RESID 19 (R): ----- -0.348 ----- ----- ----- 0.790 RESID 20 (D): ----- -0.256 ----- ----- ----- -0.462 RESID 21 (K): ----- -0.121 ----- ----- ----- -0.736 RESID 22 (V): ----- -0.315 ----- ----- ----- 0.267 RESID 23 (K): ----- -0.344 ----- ----- ----- -0.104 RESID 24 (T): ----- -0.242 ----- ----- ----- -0.510 RESID 25 (D): ----- -0.469 ----- ----- ----- 0.227 RESID 26 (G): ----- ----- ----- ----- ----- 0.754 RESID 27 (Y): ----- -0.622 ----- ----- ----- -0.246 RESID 28 (F): ----- -0.257 ----- ----- ----- 1.027 RESID 29 (Y): ----- 0.525 ----- ----- ----- 0.311 RESID 30 (E): ----- -0.193 ----- ----- ----- -0.146 RESID 31 (C): ----- -0.617 ----- ----- ----- 0.820 RESID 32 (C): ----- -0.115 ----- ----- ----- -0.111 RESID 33 (T): ----- 0.500 ----- ----- ----- -0.345 RESID 34 (S): ----- 0.321 ----- ----- ----- 0.744 RESID 35 (D): ----- -0.319 ----- ----- ----- 0.444 RESID 36 (S): ----- 0.134 ----- ----- ----- -0.415 RESID 37 (T): ----- -0.024 ----- ----- ----- -0.430 RESID 38 (F): ----- 0.230 ----- ----- ----- 0.519 RESID 39 (K): ----- 0.336 ----- ----- ----- 0.331 RESID 40 (K): ----- -0.177 ----- ----- ----- -0.572 RESID 41 (C): ----- 0.167 ----- ----- ----- 0.309 RESID 42 (Q): ----- -0.305 ----- ----- ----- -0.413 RESID 43 (D): ----- -0.263 ----- ----- ----- -0.529 RESID 44 (L): ----- 0.059 ----- ----- ----- 0.214 RESID 45 (L): ----- -0.066 ----- ----- ----- -0.449 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 46 Average Difference: 0.083 +/- 0.389 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: 0.585 ppm Count: 44 Average Difference: 0.004 +/- 0.591 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.635 -0.179 RESID 2 (D): H 8.618 8.618 8.120 0.498 RESID 3 (N): HA 4.187 4.187 5.036 -0.849 RESID 3 (N): H 8.447 8.447 8.409 0.038 RESID 4 (K): HA 4.078 4.078 4.607 -0.529 RESID 4 (K): H 8.145 8.145 7.443 0.702 RESID 5 (C): HA 3.570 3.570 4.813 -1.243 RESID 5 (C): H 8.063 8.063 8.718 -0.655 RESID 6 (E): HA 3.330 3.330 4.311 -0.981 RESID 6 (E): H 6.954 6.954 7.959 -1.005 RESID 7 (N): HA 4.794 4.794 4.667 0.127 RESID 7 (N): H 7.129 7.129 7.921 -0.792 RESID 8 (S): HA 4.648 4.648 4.736 -0.088 RESID 8 (S): H 6.945 6.945 7.909 -0.964 RESID 9 (L): HA 4.215 4.215 4.064 0.151 RESID 9 (L): H 8.672 8.672 8.799 -0.127 RESID 10 (R): HA 3.905 3.905 4.020 -0.115 RESID 10 (R): H 8.201 8.201 8.718 -0.517 RESID 11 (R): HA 3.762 3.762 4.292 -0.530 RESID 11 (R): H 7.485 7.485 7.746 -0.261 RESID 12 (E): HA 4.195 4.195 4.251 -0.056 RESID 12 (E): H 8.089 8.089 7.616 0.473 RESID 13 (I): HA 3.720 3.720 3.702 0.018 RESID 13 (I): H 8.829 8.829 8.449 0.380 RESID 14 (A): HA 4.218 4.218 3.906 0.312 RESID 14 (A): H 8.050 8.050 8.231 -0.181 RESID 15 (C): HA 5.030 5.030 4.349 0.681 RESID 15 (C): H 9.106 9.106 7.992 1.114 RESID 16 (G): H 8.545 8.545 7.922 0.623 RESID 17 (Q): HA 4.153 4.153 3.818 0.335 RESID 17 (Q): H 8.031 8.031 7.842 0.189 RESID 18 (C): HA 3.626 3.626 4.069 -0.443 RESID 18 (C): H 9.267 9.267 7.972 1.295 RESID 19 (R): HA 3.769 3.769 4.324 -0.555 RESID 19 (R): H 8.771 8.771 7.947 0.824 RESID 20 (D): HA 4.387 4.387 4.680 -0.293 RESID 20 (D): H 7.462 7.462 8.085 -0.623 RESID 21 (K): HA 4.198 4.198 4.352 -0.154 RESID 21 (K): H 7.298 7.298 7.775 -0.477 RESID 22 (V): HA 3.711 3.711 4.260 -0.549 RESID 22 (V): H 8.051 8.051 7.838 0.213 RESID 23 (K): HA 3.965 3.965 4.463 -0.498 RESID 23 (K): H 8.112 8.112 8.183 -0.071 RESID 24 (T): HA 4.385 4.385 4.483 -0.098 RESID 24 (T): H 7.255 7.255 7.741 -0.486 RESID 25 (D): HA 4.399 4.399 4.617 -0.218 RESID 25 (D): H 8.909 8.909 8.832 0.077 RESID 26 (G): H 8.948 8.948 7.660 1.288 RESID 27 (Y): HA 3.770 3.770 4.372 -0.602 RESID 27 (Y): H 7.660 7.660 8.214 -0.554 RESID 28 (F): HA 3.848 3.848 4.089 -0.241 RESID 28 (F): H 9.131 9.131 8.211 0.920 RESID 29 (Y): HA 3.666 3.666 3.470 0.196 RESID 29 (Y): H 8.263 8.263 7.655 0.608 RESID 30 (E): HA 3.549 3.549 3.942 -0.393 RESID 30 (E): H 7.623 7.623 8.340 -0.717 RESID 31 (C): HA 3.590 3.590 4.248 -0.658 RESID 31 (C): H 8.755 8.755 7.485 1.270 RESID 32 (C): HA 3.837 3.837 4.176 -0.339 RESID 32 (C): H 8.015 8.015 7.706 0.309 RESID 33 (T): HA 4.515 4.515 4.074 0.441 RESID 33 (T): H 7.160 7.160 7.974 -0.814 RESID 34 (S): HA 4.790 4.790 4.385 0.405 RESID 34 (S): H 8.459 8.459 8.052 0.407 RESID 35 (D): HA 4.447 4.447 4.634 -0.187 RESID 35 (D): H 9.395 9.395 8.809 0.586 RESID 36 (S): HA 4.197 4.197 4.245 -0.048 RESID 36 (S): H 8.411 8.411 8.703 -0.292 RESID 37 (T): HA 3.981 3.981 4.180 -0.199 RESID 37 (T): H 7.668 7.668 7.894 -0.226 RESID 38 (F): HA 4.592 4.592 4.184 0.408 RESID 38 (F): H 8.413 8.413 7.552 0.861 RESID 39 (K): HA 3.711 3.711 3.548 0.163 RESID 39 (K): H 8.190 8.190 8.102 0.088 RESID 40 (K): HA 4.031 4.031 4.233 -0.202 RESID 40 (K): H 7.251 7.251 7.352 -0.101 RESID 41 (C): HA 4.524 4.524 4.692 -0.168 RESID 41 (C): H 8.175 8.175 7.888 0.287 RESID 42 (Q): HA 3.652 3.652 3.883 -0.231 RESID 42 (Q): H 8.073 8.073 8.395 -0.322 RESID 43 (D): HA 4.267 4.267 4.385 -0.118 RESID 43 (D): H 7.567 7.567 7.665 -0.099 RESID 44 (L): HA 4.127 4.127 4.125 0.002 RESID 44 (L): H 7.827 7.827 7.908 -0.081 RESID 45 (L): HA 4.168 4.168 4.098 0.070 RESID 45 (L): H 7.349 7.349 7.556 -0.207 N HA C CA CB H RESID 3 (N): ----- -0.849 ----- ----- ----- 0.038 RESID 4 (K): ----- -0.529 ----- ----- ----- 0.702 RESID 5 (C): ----- -1.243 ----- ----- ----- -0.655 RESID 6 (E): ----- -0.981 ----- ----- ----- -1.005 RESID 7 (N): ----- 0.127 ----- ----- ----- -0.792 RESID 8 (S): ----- -0.088 ----- ----- ----- -0.964 RESID 9 (L): ----- 0.151 ----- ----- ----- -0.127 RESID 10 (R): ----- -0.115 ----- ----- ----- -0.517 RESID 11 (R): ----- -0.530 ----- ----- ----- -0.261 RESID 12 (E): ----- -0.056 ----- ----- ----- 0.473 RESID 13 (I): ----- 0.018 ----- ----- ----- 0.380 RESID 14 (A): ----- 0.312 ----- ----- ----- -0.181 RESID 15 (C): ----- 0.681 ----- ----- ----- 1.114 RESID 16 (G): ----- ----- ----- ----- ----- 0.623 RESID 17 (Q): ----- 0.335 ----- ----- ----- 0.189 RESID 18 (C): ----- -0.443 ----- ----- ----- 1.295 RESID 19 (R): ----- -0.555 ----- ----- ----- 0.824 RESID 20 (D): ----- -0.293 ----- ----- ----- -0.623 RESID 21 (K): ----- -0.154 ----- ----- ----- -0.477 RESID 22 (V): ----- -0.549 ----- ----- ----- 0.213 RESID 23 (K): ----- -0.498 ----- ----- ----- -0.071 RESID 24 (T): ----- -0.098 ----- ----- ----- -0.486 RESID 25 (D): ----- -0.218 ----- ----- ----- 0.077 RESID 26 (G): ----- ----- ----- ----- ----- 1.288 RESID 27 (Y): ----- -0.602 ----- ----- ----- -0.554 RESID 28 (F): ----- -0.241 ----- ----- ----- 0.920 RESID 29 (Y): ----- 0.196 ----- ----- ----- 0.608 RESID 30 (E): ----- -0.393 ----- ----- ----- -0.717 RESID 31 (C): ----- -0.658 ----- ----- ----- 1.270 RESID 32 (C): ----- -0.339 ----- ----- ----- 0.309 RESID 33 (T): ----- 0.441 ----- ----- ----- -0.814 RESID 34 (S): ----- 0.405 ----- ----- ----- 0.407 RESID 35 (D): ----- -0.187 ----- ----- ----- 0.586 RESID 36 (S): ----- -0.048 ----- ----- ----- -0.292 RESID 37 (T): ----- -0.199 ----- ----- ----- -0.226 RESID 38 (F): ----- 0.408 ----- ----- ----- 0.861 RESID 39 (K): ----- 0.163 ----- ----- ----- 0.088 RESID 40 (K): ----- -0.202 ----- ----- ----- -0.101 RESID 41 (C): ----- -0.168 ----- ----- ----- 0.287 RESID 42 (Q): ----- -0.231 ----- ----- ----- -0.322 RESID 43 (D): ----- -0.118 ----- ----- ----- -0.099 RESID 44 (L): ----- 0.002 ----- ----- ----- -0.081 RESID 45 (L): ----- 0.070 ----- ----- ----- -0.207 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 46 Average Difference: 0.148 +/- 0.393 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: 0.624 ppm Count: 44 Average Difference: -0.079 +/- 0.626 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.694 -0.238 RESID 2 (D): H 8.618 8.618 8.546 0.072 RESID 3 (N): HA 4.187 4.187 5.015 -0.828 RESID 3 (N): H 8.447 8.447 7.877 0.570 RESID 4 (K): HA 4.078 4.078 4.752 -0.674 RESID 4 (K): H 8.145 8.145 7.961 0.184 RESID 5 (C): HA 3.570 3.570 4.520 -0.950 RESID 5 (C): H 8.063 8.063 8.741 -0.678 RESID 6 (E): HA 3.330 3.330 4.224 -0.894 RESID 6 (E): H 6.954 6.954 8.059 -1.105 RESID 7 (N): HA 4.794 4.794 4.662 0.132 RESID 7 (N): H 7.129 7.129 7.989 -0.860 RESID 8 (S): HA 4.648 4.648 4.739 -0.091 RESID 8 (S): H 6.945 6.945 7.921 -0.976 RESID 9 (L): HA 4.215 4.215 4.264 -0.049 RESID 9 (L): H 8.672 8.672 8.674 -0.002 RESID 10 (R): HA 3.905 3.905 4.127 -0.222 RESID 10 (R): H 8.201 8.201 8.723 -0.522 RESID 11 (R): HA 3.762 3.762 4.227 -0.465 RESID 11 (R): H 7.485 7.485 8.559 -1.074 RESID 12 (E): HA 4.195 4.195 4.226 -0.031 RESID 12 (E): H 8.089 8.089 7.638 0.451 RESID 13 (I): HA 3.720 3.720 3.684 0.036 RESID 13 (I): H 8.829 8.829 8.339 0.490 RESID 14 (A): HA 4.218 4.218 3.943 0.275 RESID 14 (A): H 8.050 8.050 8.132 -0.082 RESID 15 (C): HA 5.030 5.030 4.213 0.817 RESID 15 (C): H 9.106 9.106 8.069 1.037 RESID 16 (G): H 8.545 8.545 8.181 0.364 RESID 17 (Q): HA 4.153 4.153 3.900 0.253 RESID 17 (Q): H 8.031 8.031 8.195 -0.164 RESID 18 (C): HA 3.626 3.626 4.221 -0.595 RESID 18 (C): H 9.267 9.267 8.246 1.021 RESID 19 (R): HA 3.769 3.769 4.598 -0.829 RESID 19 (R): H 8.771 8.771 8.280 0.491 RESID 20 (D): HA 4.387 4.387 4.704 -0.317 RESID 20 (D): H 7.462 7.462 8.330 -0.868 RESID 21 (K): HA 4.198 4.198 4.361 -0.163 RESID 21 (K): H 7.298 7.298 8.062 -0.764 RESID 22 (V): HA 3.711 3.711 4.161 -0.450 RESID 22 (V): H 8.051 8.051 7.663 0.388 RESID 23 (K): HA 3.965 3.965 4.378 -0.413 RESID 23 (K): H 8.112 8.112 8.098 0.014 RESID 24 (T): HA 4.385 4.385 4.633 -0.248 RESID 24 (T): H 7.255 7.255 7.800 -0.545 RESID 25 (D): HA 4.399 4.399 4.595 -0.196 RESID 25 (D): H 8.909 8.909 8.757 0.152 RESID 26 (G): H 8.948 8.948 7.982 0.966 RESID 27 (Y): HA 3.770 3.770 4.360 -0.590 RESID 27 (Y): H 7.660 7.660 7.816 -0.156 RESID 28 (F): HA 3.848 3.848 4.176 -0.328 RESID 28 (F): H 9.131 9.131 8.159 0.972 RESID 29 (Y): HA 3.666 3.666 3.415 0.251 RESID 29 (Y): H 8.263 8.263 8.901 -0.638 RESID 30 (E): HA 3.549 3.549 3.773 -0.224 RESID 30 (E): H 7.623 7.623 7.950 -0.327 RESID 31 (C): HA 3.590 3.590 4.418 -0.828 RESID 31 (C): H 8.755 8.755 7.909 0.846 RESID 32 (C): HA 3.837 3.837 3.883 -0.046 RESID 32 (C): H 8.015 8.015 8.261 -0.246 RESID 33 (T): HA 4.515 4.515 3.974 0.541 RESID 33 (T): H 7.160 7.160 7.637 -0.477 RESID 34 (S): HA 4.790 4.790 4.387 0.403 RESID 34 (S): H 8.459 8.459 7.931 0.528 RESID 35 (D): HA 4.447 4.447 4.642 -0.195 RESID 35 (D): H 9.395 9.395 8.745 0.650 RESID 36 (S): HA 4.197 4.197 4.151 0.046 RESID 36 (S): H 8.411 8.411 8.635 -0.224 RESID 37 (T): HA 3.981 3.981 3.993 -0.012 RESID 37 (T): H 7.668 7.668 7.584 0.084 RESID 38 (F): HA 4.592 4.592 4.364 0.228 RESID 38 (F): H 8.413 8.413 7.695 0.718 RESID 39 (K): HA 3.711 3.711 3.537 0.174 RESID 39 (K): H 8.190 8.190 7.977 0.213 RESID 40 (K): HA 4.031 4.031 4.183 -0.152 RESID 40 (K): H 7.251 7.251 7.649 -0.398 RESID 41 (C): HA 4.524 4.524 4.292 0.232 RESID 41 (C): H 8.175 8.175 7.691 0.484 RESID 42 (Q): HA 3.652 3.652 3.884 -0.232 RESID 42 (Q): H 8.073 8.073 8.044 0.029 RESID 43 (D): HA 4.267 4.267 4.413 -0.146 RESID 43 (D): H 7.567 7.567 7.607 -0.040 RESID 44 (L): HA 4.127 4.127 4.088 0.039 RESID 44 (L): H 7.827 7.827 7.750 0.077 RESID 45 (L): HA 4.168 4.168 4.180 -0.012 RESID 45 (L): H 7.349 7.349 7.685 -0.336 N HA C CA CB H RESID 3 (N): ----- -0.828 ----- ----- ----- 0.570 RESID 4 (K): ----- -0.674 ----- ----- ----- 0.184 RESID 5 (C): ----- -0.950 ----- ----- ----- -0.678 RESID 6 (E): ----- -0.894 ----- ----- ----- -1.105 RESID 7 (N): ----- 0.132 ----- ----- ----- -0.860 RESID 8 (S): ----- -0.091 ----- ----- ----- -0.976 RESID 9 (L): ----- -0.049 ----- ----- ----- -0.002 RESID 10 (R): ----- -0.222 ----- ----- ----- -0.522 RESID 11 (R): ----- -0.465 ----- ----- ----- -1.074 RESID 12 (E): ----- -0.031 ----- ----- ----- 0.451 RESID 13 (I): ----- 0.036 ----- ----- ----- 0.490 RESID 14 (A): ----- 0.275 ----- ----- ----- -0.082 RESID 15 (C): ----- 0.817 ----- ----- ----- 1.037 RESID 16 (G): ----- ----- ----- ----- ----- 0.364 RESID 17 (Q): ----- 0.253 ----- ----- ----- -0.164 RESID 18 (C): ----- -0.595 ----- ----- ----- 1.021 RESID 19 (R): ----- -0.829 ----- ----- ----- 0.491 RESID 20 (D): ----- -0.317 ----- ----- ----- -0.868 RESID 21 (K): ----- -0.163 ----- ----- ----- -0.764 RESID 22 (V): ----- -0.450 ----- ----- ----- 0.388 RESID 23 (K): ----- -0.413 ----- ----- ----- 0.014 RESID 24 (T): ----- -0.248 ----- ----- ----- -0.545 RESID 25 (D): ----- -0.196 ----- ----- ----- 0.152 RESID 26 (G): ----- ----- ----- ----- ----- 0.966 RESID 27 (Y): ----- -0.590 ----- ----- ----- -0.156 RESID 28 (F): ----- -0.328 ----- ----- ----- 0.972 RESID 29 (Y): ----- 0.251 ----- ----- ----- -0.638 RESID 30 (E): ----- -0.224 ----- ----- ----- -0.327 RESID 31 (C): ----- -0.828 ----- ----- ----- 0.846 RESID 32 (C): ----- -0.046 ----- ----- ----- -0.246 RESID 33 (T): ----- 0.541 ----- ----- ----- -0.477 RESID 34 (S): ----- 0.403 ----- ----- ----- 0.528 RESID 35 (D): ----- -0.195 ----- ----- ----- 0.650 RESID 36 (S): ----- 0.046 ----- ----- ----- -0.224 RESID 37 (T): ----- -0.012 ----- ----- ----- 0.084 RESID 38 (F): ----- 0.228 ----- ----- ----- 0.718 RESID 39 (K): ----- 0.174 ----- ----- ----- 0.213 RESID 40 (K): ----- -0.152 ----- ----- ----- -0.398 RESID 41 (C): ----- 0.232 ----- ----- ----- 0.484 RESID 42 (Q): ----- -0.232 ----- ----- ----- 0.029 RESID 43 (D): ----- -0.146 ----- ----- ----- -0.040 RESID 44 (L): ----- 0.039 ----- ----- ----- 0.077 RESID 45 (L): ----- -0.012 ----- ----- ----- -0.336 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 46 Average Difference: 0.128 +/- 0.401 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: 0.588 ppm Count: 44 Average Difference: -0.007 +/- 0.594 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.750 -0.294 RESID 2 (D): H 8.618 8.618 8.534 0.084 RESID 3 (N): HA 4.187 4.187 4.726 -0.539 RESID 3 (N): H 8.447 8.447 8.117 0.330 RESID 4 (K): HA 4.078 4.078 4.278 -0.200 RESID 4 (K): H 8.145 8.145 7.806 0.339 RESID 5 (C): HA 3.570 3.570 4.471 -0.901 RESID 5 (C): H 8.063 8.063 8.665 -0.602 RESID 6 (E): HA 3.330 3.330 4.383 -1.053 RESID 6 (E): H 6.954 6.954 7.969 -1.015 RESID 7 (N): HA 4.794 4.794 4.671 0.123 RESID 7 (N): H 7.129 7.129 7.907 -0.778 RESID 8 (S): HA 4.648 4.648 4.812 -0.164 RESID 8 (S): H 6.945 6.945 8.042 -1.097 RESID 9 (L): HA 4.215 4.215 4.087 0.128 RESID 9 (L): H 8.672 8.672 8.712 -0.040 RESID 10 (R): HA 3.905 3.905 4.113 -0.208 RESID 10 (R): H 8.201 8.201 8.619 -0.418 RESID 11 (R): HA 3.762 3.762 4.093 -0.331 RESID 11 (R): H 7.485 7.485 8.486 -1.001 RESID 12 (E): HA 4.195 4.195 4.280 -0.085 RESID 12 (E): H 8.089 8.089 7.644 0.445 RESID 13 (I): HA 3.720 3.720 3.555 0.165 RESID 13 (I): H 8.829 8.829 8.259 0.570 RESID 14 (A): HA 4.218 4.218 3.923 0.295 RESID 14 (A): H 8.050 8.050 8.549 -0.499 RESID 15 (C): HA 5.030 5.030 4.265 0.765 RESID 15 (C): H 9.106 9.106 7.920 1.186 RESID 16 (G): H 8.545 8.545 8.372 0.173 RESID 17 (Q): HA 4.153 4.153 3.784 0.369 RESID 17 (Q): H 8.031 8.031 7.740 0.291 RESID 18 (C): HA 3.626 3.626 4.088 -0.462 RESID 18 (C): H 9.267 9.267 8.051 1.216 RESID 19 (R): HA 3.769 3.769 4.286 -0.517 RESID 19 (R): H 8.771 8.771 8.035 0.736 RESID 20 (D): HA 4.387 4.387 4.689 -0.302 RESID 20 (D): H 7.462 7.462 7.981 -0.519 RESID 21 (K): HA 4.198 4.198 4.373 -0.175 RESID 21 (K): H 7.298 7.298 8.017 -0.719 RESID 22 (V): HA 3.711 3.711 4.342 -0.631 RESID 22 (V): H 8.051 8.051 7.966 0.085 RESID 23 (K): HA 3.965 3.965 4.650 -0.685 RESID 23 (K): H 8.112 8.112 7.847 0.265 RESID 24 (T): HA 4.385 4.385 4.487 -0.102 RESID 24 (T): H 7.255 7.255 7.928 -0.673 RESID 25 (D): HA 4.399 4.399 4.542 -0.143 RESID 25 (D): H 8.909 8.909 8.844 0.065 RESID 26 (G): H 8.948 8.948 7.716 1.232 RESID 27 (Y): HA 3.770 3.770 4.423 -0.653 RESID 27 (Y): H 7.660 7.660 7.842 -0.182 RESID 28 (F): HA 3.848 3.848 4.090 -0.242 RESID 28 (F): H 9.131 9.131 8.158 0.973 RESID 29 (Y): HA 3.666 3.666 3.550 0.116 RESID 29 (Y): H 8.263 8.263 7.647 0.616 RESID 30 (E): HA 3.549 3.549 3.874 -0.325 RESID 30 (E): H 7.623 7.623 7.856 -0.233 RESID 31 (C): HA 3.590 3.590 4.467 -0.877 RESID 31 (C): H 8.755 8.755 8.236 0.519 RESID 32 (C): HA 3.837 3.837 4.087 -0.250 RESID 32 (C): H 8.015 8.015 7.769 0.246 RESID 33 (T): HA 4.515 4.515 4.186 0.329 RESID 33 (T): H 7.160 7.160 7.628 -0.468 RESID 34 (S): HA 4.790 4.790 4.428 0.362 RESID 34 (S): H 8.459 8.459 8.018 0.441 RESID 35 (D): HA 4.447 4.447 4.690 -0.243 RESID 35 (D): H 9.395 9.395 8.744 0.651 RESID 36 (S): HA 4.197 4.197 4.113 0.084 RESID 36 (S): H 8.411 8.411 8.502 -0.091 RESID 37 (T): HA 3.981 3.981 4.085 -0.104 RESID 37 (T): H 7.668 7.668 8.230 -0.562 RESID 38 (F): HA 4.592 4.592 4.416 0.176 RESID 38 (F): H 8.413 8.413 7.860 0.553 RESID 39 (K): HA 3.711 3.711 3.614 0.097 RESID 39 (K): H 8.190 8.190 8.515 -0.325 RESID 40 (K): HA 4.031 4.031 4.188 -0.157 RESID 40 (K): H 7.251 7.251 7.461 -0.210 RESID 41 (C): HA 4.524 4.524 4.319 0.205 RESID 41 (C): H 8.175 8.175 7.545 0.630 RESID 42 (Q): HA 3.652 3.652 3.782 -0.130 RESID 42 (Q): H 8.073 8.073 7.957 0.116 RESID 43 (D): HA 4.267 4.267 4.426 -0.159 RESID 43 (D): H 7.567 7.567 7.724 -0.157 RESID 44 (L): HA 4.127 4.127 4.034 0.093 RESID 44 (L): H 7.827 7.827 8.194 -0.367 RESID 45 (L): HA 4.168 4.168 4.093 0.075 RESID 45 (L): H 7.349 7.349 7.592 -0.243 N HA C CA CB H RESID 3 (N): ----- -0.539 ----- ----- ----- 0.330 RESID 4 (K): ----- -0.200 ----- ----- ----- 0.339 RESID 5 (C): ----- -0.901 ----- ----- ----- -0.602 RESID 6 (E): ----- -1.053 ----- ----- ----- -1.015 RESID 7 (N): ----- 0.123 ----- ----- ----- -0.778 RESID 8 (S): ----- -0.164 ----- ----- ----- -1.097 RESID 9 (L): ----- 0.128 ----- ----- ----- -0.040 RESID 10 (R): ----- -0.208 ----- ----- ----- -0.418 RESID 11 (R): ----- -0.331 ----- ----- ----- -1.001 RESID 12 (E): ----- -0.085 ----- ----- ----- 0.445 RESID 13 (I): ----- 0.165 ----- ----- ----- 0.570 RESID 14 (A): ----- 0.295 ----- ----- ----- -0.499 RESID 15 (C): ----- 0.765 ----- ----- ----- 1.186 RESID 16 (G): ----- ----- ----- ----- ----- 0.173 RESID 17 (Q): ----- 0.369 ----- ----- ----- 0.291 RESID 18 (C): ----- -0.462 ----- ----- ----- 1.216 RESID 19 (R): ----- -0.517 ----- ----- ----- 0.736 RESID 20 (D): ----- -0.302 ----- ----- ----- -0.519 RESID 21 (K): ----- -0.175 ----- ----- ----- -0.719 RESID 22 (V): ----- -0.631 ----- ----- ----- 0.085 RESID 23 (K): ----- -0.685 ----- ----- ----- 0.265 RESID 24 (T): ----- -0.102 ----- ----- ----- -0.673 RESID 25 (D): ----- -0.143 ----- ----- ----- 0.065 RESID 26 (G): ----- ----- ----- ----- ----- 1.232 RESID 27 (Y): ----- -0.653 ----- ----- ----- -0.182 RESID 28 (F): ----- -0.242 ----- ----- ----- 0.973 RESID 29 (Y): ----- 0.116 ----- ----- ----- 0.616 RESID 30 (E): ----- -0.325 ----- ----- ----- -0.233 RESID 31 (C): ----- -0.877 ----- ----- ----- 0.519 RESID 32 (C): ----- -0.250 ----- ----- ----- 0.246 RESID 33 (T): ----- 0.329 ----- ----- ----- -0.468 RESID 34 (S): ----- 0.362 ----- ----- ----- 0.441 RESID 35 (D): ----- -0.243 ----- ----- ----- 0.651 RESID 36 (S): ----- 0.084 ----- ----- ----- -0.091 RESID 37 (T): ----- -0.104 ----- ----- ----- -0.562 RESID 38 (F): ----- 0.176 ----- ----- ----- 0.553 RESID 39 (K): ----- 0.097 ----- ----- ----- -0.325 RESID 40 (K): ----- -0.157 ----- ----- ----- -0.210 RESID 41 (C): ----- 0.205 ----- ----- ----- 0.630 RESID 42 (Q): ----- -0.130 ----- ----- ----- 0.116 RESID 43 (D): ----- -0.159 ----- ----- ----- -0.157 RESID 44 (L): ----- 0.093 ----- ----- ----- -0.367 RESID 45 (L): ----- 0.075 ----- ----- ----- -0.243 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 46 Average Difference: 0.115 +/- 0.393 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: 0.598 ppm Count: 44 Average Difference: -0.036 +/- 0.604 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.623 -0.167 RESID 2 (D): H 8.618 8.618 8.042 0.576 RESID 3 (N): HA 4.187 4.187 4.585 -0.398 RESID 3 (N): H 8.447 8.447 8.678 -0.231 RESID 4 (K): HA 4.078 4.078 4.310 -0.232 RESID 4 (K): H 8.145 8.145 7.700 0.445 RESID 5 (C): HA 3.570 3.570 4.571 -1.001 RESID 5 (C): H 8.063 8.063 8.512 -0.449 RESID 6 (E): HA 3.330 3.330 4.360 -1.030 RESID 6 (E): H 6.954 6.954 8.063 -1.109 RESID 7 (N): HA 4.794 4.794 4.643 0.151 RESID 7 (N): H 7.129 7.129 8.132 -1.003 RESID 8 (S): HA 4.648 4.648 4.721 -0.073 RESID 8 (S): H 6.945 6.945 8.140 -1.195 RESID 9 (L): HA 4.215 4.215 3.964 0.251 RESID 9 (L): H 8.672 8.672 8.983 -0.311 RESID 10 (R): HA 3.905 3.905 4.026 -0.121 RESID 10 (R): H 8.201 8.201 8.595 -0.394 RESID 11 (R): HA 3.762 3.762 4.262 -0.500 RESID 11 (R): H 7.485 7.485 8.488 -1.003 RESID 12 (E): HA 4.195 4.195 4.310 -0.115 RESID 12 (E): H 8.089 8.089 7.627 0.462 RESID 13 (I): HA 3.720 3.720 3.672 0.048 RESID 13 (I): H 8.829 8.829 8.189 0.640 RESID 14 (A): HA 4.218 4.218 3.950 0.268 RESID 14 (A): H 8.050 8.050 8.054 -0.004 RESID 15 (C): HA 5.030 5.030 4.206 0.824 RESID 15 (C): H 9.106 9.106 8.174 0.932 RESID 16 (G): H 8.545 8.545 7.990 0.555 RESID 17 (Q): HA 4.153 4.153 3.815 0.338 RESID 17 (Q): H 8.031 8.031 7.827 0.204 RESID 18 (C): HA 3.626 3.626 4.104 -0.478 RESID 18 (C): H 9.267 9.267 8.049 1.218 RESID 19 (R): HA 3.769 3.769 4.323 -0.554 RESID 19 (R): H 8.771 8.771 8.145 0.626 RESID 20 (D): HA 4.387 4.387 4.694 -0.307 RESID 20 (D): H 7.462 7.462 7.877 -0.415 RESID 21 (K): HA 4.198 4.198 4.409 -0.211 RESID 21 (K): H 7.298 7.298 7.877 -0.579 RESID 22 (V): HA 3.711 3.711 4.194 -0.483 RESID 22 (V): H 8.051 8.051 7.661 0.390 RESID 23 (K): HA 3.965 3.965 4.590 -0.625 RESID 23 (K): H 8.112 8.112 8.217 -0.105 RESID 24 (T): HA 4.385 4.385 4.623 -0.238 RESID 24 (T): H 7.255 7.255 7.849 -0.594 RESID 25 (D): HA 4.399 4.399 4.672 -0.273 RESID 25 (D): H 8.909 8.909 8.684 0.225 RESID 26 (G): H 8.948 8.948 7.881 1.067 RESID 27 (Y): HA 3.770 3.770 4.301 -0.531 RESID 27 (Y): H 7.660 7.660 7.711 -0.051 RESID 28 (F): HA 3.848 3.848 4.164 -0.316 RESID 28 (F): H 9.131 9.131 8.229 0.902 RESID 29 (Y): HA 3.666 3.666 3.094 0.572 RESID 29 (Y): H 8.263 8.263 7.720 0.543 RESID 30 (E): HA 3.549 3.549 3.731 -0.182 RESID 30 (E): H 7.623 7.623 7.867 -0.244 RESID 31 (C): HA 3.590 3.590 4.287 -0.697 RESID 31 (C): H 8.755 8.755 7.531 1.224 RESID 32 (C): HA 3.837 3.837 3.994 -0.157 RESID 32 (C): H 8.015 8.015 7.974 0.041 RESID 33 (T): HA 4.515 4.515 4.061 0.454 RESID 33 (T): H 7.160 7.160 7.428 -0.268 RESID 34 (S): HA 4.790 4.790 4.427 0.363 RESID 34 (S): H 8.459 8.459 7.755 0.704 RESID 35 (D): HA 4.447 4.447 4.623 -0.176 RESID 35 (D): H 9.395 9.395 8.954 0.441 RESID 36 (S): HA 4.197 4.197 4.329 -0.132 RESID 36 (S): H 8.411 8.411 8.441 -0.030 RESID 37 (T): HA 3.981 3.981 4.431 -0.450 RESID 37 (T): H 7.668 7.668 8.052 -0.384 RESID 38 (F): HA 4.592 4.592 4.543 0.049 RESID 38 (F): H 8.413 8.413 7.537 0.876 RESID 39 (K): HA 3.711 3.711 4.074 -0.363 RESID 39 (K): H 8.190 8.190 7.884 0.306 RESID 40 (K): HA 4.031 4.031 4.333 -0.302 RESID 40 (K): H 7.251 7.251 7.421 -0.170 RESID 41 (C): HA 4.524 4.524 4.343 0.181 RESID 41 (C): H 8.175 8.175 7.654 0.521 RESID 42 (Q): HA 3.652 3.652 3.850 -0.198 RESID 42 (Q): H 8.073 8.073 7.657 0.416 RESID 43 (D): HA 4.267 4.267 4.419 -0.152 RESID 43 (D): H 7.567 7.567 7.905 -0.338 RESID 44 (L): HA 4.127 4.127 4.117 0.010 RESID 44 (L): H 7.827 7.827 8.003 -0.176 RESID 45 (L): HA 4.168 4.168 3.896 0.272 RESID 45 (L): H 7.349 7.349 7.491 -0.142 N HA C CA CB H RESID 3 (N): ----- -0.398 ----- ----- ----- -0.231 RESID 4 (K): ----- -0.232 ----- ----- ----- 0.445 RESID 5 (C): ----- -1.001 ----- ----- ----- -0.449 RESID 6 (E): ----- -1.030 ----- ----- ----- -1.109 RESID 7 (N): ----- 0.151 ----- ----- ----- -1.003 RESID 8 (S): ----- -0.073 ----- ----- ----- -1.195 RESID 9 (L): ----- 0.251 ----- ----- ----- -0.311 RESID 10 (R): ----- -0.121 ----- ----- ----- -0.394 RESID 11 (R): ----- -0.500 ----- ----- ----- -1.003 RESID 12 (E): ----- -0.115 ----- ----- ----- 0.462 RESID 13 (I): ----- 0.048 ----- ----- ----- 0.640 RESID 14 (A): ----- 0.268 ----- ----- ----- -0.004 RESID 15 (C): ----- 0.824 ----- ----- ----- 0.932 RESID 16 (G): ----- ----- ----- ----- ----- 0.555 RESID 17 (Q): ----- 0.338 ----- ----- ----- 0.204 RESID 18 (C): ----- -0.478 ----- ----- ----- 1.218 RESID 19 (R): ----- -0.554 ----- ----- ----- 0.626 RESID 20 (D): ----- -0.307 ----- ----- ----- -0.415 RESID 21 (K): ----- -0.211 ----- ----- ----- -0.579 RESID 22 (V): ----- -0.483 ----- ----- ----- 0.390 RESID 23 (K): ----- -0.625 ----- ----- ----- -0.105 RESID 24 (T): ----- -0.238 ----- ----- ----- -0.594 RESID 25 (D): ----- -0.273 ----- ----- ----- 0.225 RESID 26 (G): ----- ----- ----- ----- ----- 1.067 RESID 27 (Y): ----- -0.531 ----- ----- ----- -0.051 RESID 28 (F): ----- -0.316 ----- ----- ----- 0.902 RESID 29 (Y): ----- 0.572 ----- ----- ----- 0.543 RESID 30 (E): ----- -0.182 ----- ----- ----- -0.244 RESID 31 (C): ----- -0.697 ----- ----- ----- 1.224 RESID 32 (C): ----- -0.157 ----- ----- ----- 0.041 RESID 33 (T): ----- 0.454 ----- ----- ----- -0.268 RESID 34 (S): ----- 0.363 ----- ----- ----- 0.704 RESID 35 (D): ----- -0.176 ----- ----- ----- 0.441 RESID 36 (S): ----- -0.132 ----- ----- ----- -0.030 RESID 37 (T): ----- -0.450 ----- ----- ----- -0.384 RESID 38 (F): ----- 0.049 ----- ----- ----- 0.876 RESID 39 (K): ----- -0.363 ----- ----- ----- 0.306 RESID 40 (K): ----- -0.302 ----- ----- ----- -0.170 RESID 41 (C): ----- 0.181 ----- ----- ----- 0.521 RESID 42 (Q): ----- -0.198 ----- ----- ----- 0.416 RESID 43 (D): ----- -0.152 ----- ----- ----- -0.338 RESID 44 (L): ----- 0.010 ----- ----- ----- -0.176 RESID 45 (L): ----- 0.272 ----- ----- ----- -0.142 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 46 Average Difference: 0.110 +/- 0.404 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: 0.616 ppm Count: 44 Average Difference: -0.094 +/- 0.616 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.456 4.456 4.725 -0.269 RESID 2 (D): H 8.618 8.618 8.697 -0.079 RESID 3 (N): HA 4.187 4.187 5.079 -0.892 RESID 3 (N): H 8.447 8.447 7.933 0.514 RESID 4 (K): HA 4.078 4.078 4.587 -0.509 RESID 4 (K): H 8.145 8.145 7.851 0.294 RESID 5 (C): HA 3.570 3.570 4.577 -1.007 RESID 5 (C): H 8.063 8.063 8.364 -0.301 RESID 6 (E): HA 3.330 3.330 4.508 -1.178 RESID 6 (E): H 6.954 6.954 7.982 -1.028 RESID 7 (N): HA 4.794 4.794 4.597 0.197 RESID 7 (N): H 7.129 7.129 7.922 -0.793 RESID 8 (S): HA 4.648 4.648 4.705 -0.057 RESID 8 (S): H 6.945 6.945 8.013 -1.068 RESID 9 (L): HA 4.215 4.215 4.038 0.177 RESID 9 (L): H 8.672 8.672 8.816 -0.144 RESID 10 (R): HA 3.905 3.905 3.965 -0.060 RESID 10 (R): H 8.201 8.201 8.353 -0.152 RESID 11 (R): HA 3.762 3.762 4.142 -0.380 RESID 11 (R): H 7.485 7.485 7.678 -0.193 RESID 12 (E): HA 4.195 4.195 4.232 -0.037 RESID 12 (E): H 8.089 8.089 7.623 0.466 RESID 13 (I): HA 3.720 3.720 3.698 0.022 RESID 13 (I): H 8.829 8.829 8.430 0.399 RESID 14 (A): HA 4.218 4.218 3.950 0.268 RESID 14 (A): H 8.050 8.050 8.318 -0.268 RESID 15 (C): HA 5.030 5.030 4.327 0.703 RESID 15 (C): H 9.106 9.106 7.940 1.166 RESID 16 (G): H 8.545 8.545 8.519 0.026 RESID 17 (Q): HA 4.153 4.153 3.913 0.240 RESID 17 (Q): H 8.031 8.031 7.923 0.108 RESID 18 (C): HA 3.626 3.626 4.093 -0.467 RESID 18 (C): H 9.267 9.267 8.181 1.086 RESID 19 (R): HA 3.769 3.769 4.147 -0.378 RESID 19 (R): H 8.771 8.771 8.226 0.545 RESID 20 (D): HA 4.387 4.387 4.720 -0.333 RESID 20 (D): H 7.462 7.462 7.789 -0.327 RESID 21 (K): HA 4.198 4.198 4.368 -0.170 RESID 21 (K): H 7.298 7.298 8.013 -0.715 RESID 22 (V): HA 3.711 3.711 4.068 -0.357 RESID 22 (V): H 8.051 8.051 7.890 0.161 RESID 23 (K): HA 3.965 3.965 4.347 -0.382 RESID 23 (K): H 8.112 8.112 8.159 -0.047 RESID 24 (T): HA 4.385 4.385 4.471 -0.086 RESID 24 (T): H 7.255 7.255 7.985 -0.730 RESID 25 (D): HA 4.399 4.399 4.605 -0.206 RESID 25 (D): H 8.909 8.909 8.812 0.097 RESID 26 (G): H 8.948 8.948 8.418 0.530 RESID 27 (Y): HA 3.770 3.770 4.993 -1.223 RESID 27 (Y): H 7.660 7.660 7.828 -0.168 RESID 28 (F): HA 3.848 3.848 4.244 -0.396 RESID 28 (F): H 9.131 9.131 8.295 0.836 RESID 29 (Y): HA 3.666 3.666 3.514 0.152 RESID 29 (Y): H 8.263 8.263 7.521 0.742 RESID 30 (E): HA 3.549 3.549 3.464 0.085 RESID 30 (E): H 7.623 7.623 7.643 -0.020 RESID 31 (C): HA 3.590 3.590 4.270 -0.680 RESID 31 (C): H 8.755 8.755 7.729 1.026 RESID 32 (C): HA 3.837 3.837 3.938 -0.101 RESID 32 (C): H 8.015 8.015 8.085 -0.070 RESID 33 (T): HA 4.515 4.515 4.023 0.492 RESID 33 (T): H 7.160 7.160 7.448 -0.288 RESID 34 (S): HA 4.790 4.790 4.397 0.393 RESID 34 (S): H 8.459 8.459 7.705 0.754 RESID 35 (D): HA 4.447 4.447 4.597 -0.150 RESID 35 (D): H 9.395 9.395 8.870 0.525 RESID 36 (S): HA 4.197 4.197 4.125 0.072 RESID 36 (S): H 8.411 8.411 8.629 -0.218 RESID 37 (T): HA 3.981 3.981 3.975 0.006 RESID 37 (T): H 7.668 7.668 8.447 -0.779 RESID 38 (F): HA 4.592 4.592 4.238 0.354 RESID 38 (F): H 8.413 8.413 7.572 0.841 RESID 39 (K): HA 3.711 3.711 3.606 0.105 RESID 39 (K): H 8.190 8.190 8.579 -0.389 RESID 40 (K): HA 4.031 4.031 4.131 -0.100 RESID 40 (K): H 7.251 7.251 7.571 -0.320 RESID 41 (C): HA 4.524 4.524 4.175 0.349 RESID 41 (C): H 8.175 8.175 7.725 0.450 RESID 42 (Q): HA 3.652 3.652 3.796 -0.144 RESID 42 (Q): H 8.073 8.073 8.073 0.000 RESID 43 (D): HA 4.267 4.267 4.414 -0.147 RESID 43 (D): H 7.567 7.567 7.556 0.011 RESID 44 (L): HA 4.127 4.127 4.081 0.046 RESID 44 (L): H 7.827 7.827 7.919 -0.092 RESID 45 (L): HA 4.168 4.168 4.131 0.037 RESID 45 (L): H 7.349 7.349 7.734 -0.385 N HA C CA CB H RESID 3 (N): ----- -0.892 ----- ----- ----- 0.514 RESID 4 (K): ----- -0.509 ----- ----- ----- 0.294 RESID 5 (C): ----- -1.007 ----- ----- ----- -0.301 RESID 6 (E): ----- -1.178 ----- ----- ----- -1.028 RESID 7 (N): ----- 0.197 ----- ----- ----- -0.793 RESID 8 (S): ----- -0.057 ----- ----- ----- -1.068 RESID 9 (L): ----- 0.177 ----- ----- ----- -0.144 RESID 10 (R): ----- -0.060 ----- ----- ----- -0.152 RESID 11 (R): ----- -0.380 ----- ----- ----- -0.193 RESID 12 (E): ----- -0.037 ----- ----- ----- 0.466 RESID 13 (I): ----- 0.022 ----- ----- ----- 0.399 RESID 14 (A): ----- 0.268 ----- ----- ----- -0.268 RESID 15 (C): ----- 0.703 ----- ----- ----- 1.166 RESID 16 (G): ----- ----- ----- ----- ----- 0.026 RESID 17 (Q): ----- 0.240 ----- ----- ----- 0.108 RESID 18 (C): ----- -0.467 ----- ----- ----- 1.086 RESID 19 (R): ----- -0.378 ----- ----- ----- 0.545 RESID 20 (D): ----- -0.333 ----- ----- ----- -0.327 RESID 21 (K): ----- -0.170 ----- ----- ----- -0.715 RESID 22 (V): ----- -0.357 ----- ----- ----- 0.161 RESID 23 (K): ----- -0.382 ----- ----- ----- -0.047 RESID 24 (T): ----- -0.086 ----- ----- ----- -0.730 RESID 25 (D): ----- -0.206 ----- ----- ----- 0.097 RESID 26 (G): ----- ----- ----- ----- ----- 0.530 RESID 27 (Y): ----- -1.223 ----- ----- ----- -0.168 RESID 28 (F): ----- -0.396 ----- ----- ----- 0.836 RESID 29 (Y): ----- 0.152 ----- ----- ----- 0.742 RESID 30 (E): ----- 0.085 ----- ----- ----- -0.020 RESID 31 (C): ----- -0.680 ----- ----- ----- 1.026 RESID 32 (C): ----- -0.101 ----- ----- ----- -0.070 RESID 33 (T): ----- 0.492 ----- ----- ----- -0.288 RESID 34 (S): ----- 0.393 ----- ----- ----- 0.754 RESID 35 (D): ----- -0.150 ----- ----- ----- 0.525 RESID 36 (S): ----- 0.072 ----- ----- ----- -0.218 RESID 37 (T): ----- 0.006 ----- ----- ----- -0.779 RESID 38 (F): ----- 0.354 ----- ----- ----- 0.841 RESID 39 (K): ----- 0.105 ----- ----- ----- -0.389 RESID 40 (K): ----- -0.100 ----- ----- ----- -0.320 RESID 41 (C): ----- 0.349 ----- ----- ----- 0.450 RESID 42 (Q): ----- -0.144 ----- ----- ----- 0.000 RESID 43 (D): ----- -0.147 ----- ----- ----- 0.011 RESID 44 (L): ----- 0.046 ----- ----- ----- -0.092 RESID 45 (L): ----- 0.037 ----- ----- ----- -0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 46 Average Difference: 0.127 +/- 0.411 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: 44 Average Difference: -0.045 +/- 0.555 ppm