For BMRB entry 18146: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.511 -0.076 RESID 3 (C): HA 4.564 4.564 4.526 0.038 RESID 3 (C): H 8.413 8.413 8.267 0.146 RESID 4 (D): HA 4.567 4.567 4.812 -0.245 RESID 4 (D): H 8.447 8.447 7.921 0.526 RESID 5 (V): HA 3.986 3.986 4.117 -0.131 RESID 5 (V): H 8.068 8.068 8.444 -0.376 RESID 6 (L): HA 4.296 4.296 4.372 -0.076 RESID 6 (L): H 8.067 8.067 7.584 0.483 RESID 7 (S): HA 4.352 4.352 4.713 -0.361 RESID 7 (S): H 8.115 8.115 8.210 -0.095 RESID 8 (F): HA 4.555 4.555 4.771 -0.216 RESID 8 (F): H 8.116 8.116 8.429 -0.313 RESID 9 (E): HA 4.217 4.217 4.267 -0.050 RESID 9 (E): H 8.232 8.232 7.640 0.592 RESID 10 (A): HA 4.285 4.285 4.597 -0.312 RESID 10 (A): H 8.068 8.068 8.059 0.009 RESID 11 (K): HA 4.277 4.277 4.267 0.010 RESID 11 (K): H 8.175 8.175 8.371 -0.196 RESID 12 (G): H 8.364 8.364 8.645 -0.281 RESID 13 (I): HA 4.155 4.155 4.328 -0.173 RESID 13 (I): H 7.857 7.857 7.559 0.298 RESID 14 (A): HA 4.356 4.356 4.363 -0.007 RESID 14 (A): H 8.305 8.305 8.329 -0.024 RESID 15 (V): HA 3.992 3.992 4.182 -0.190 RESID 15 (V): H 8.066 8.066 8.278 -0.212 RESID 16 (N): HA 4.617 4.617 4.512 0.105 RESID 16 (N): H 8.327 8.327 8.467 -0.140 RESID 17 (H): HA 4.758 4.758 4.852 -0.094 RESID 17 (H): H 8.355 8.355 8.295 0.060 RESID 18 (S): HA 4.475 4.475 4.575 -0.100 RESID 18 (S): H 8.176 8.176 9.018 -0.842 RESID 19 (A): HA 4.107 4.107 4.180 -0.073 RESID 19 (A): H 8.593 8.593 8.245 0.348 RESID 20 (C): HA 4.541 4.541 4.065 0.476 RESID 20 (C): H 8.662 8.662 8.681 -0.019 RESID 21 (A): HA 3.691 3.691 3.972 -0.281 RESID 21 (A): H 8.149 8.149 8.071 0.078 RESID 22 (L): HA 3.978 3.978 3.921 0.057 RESID 22 (L): H 8.182 8.182 7.551 0.631 RESID 23 (H): HA 4.396 4.396 4.243 0.153 RESID 23 (H): H 8.110 8.110 8.167 -0.057 RESID 24 (C): HA 4.074 4.074 3.976 0.098 RESID 24 (C): H 8.293 8.293 8.161 0.132 RESID 25 (I): HA 4.097 4.097 3.527 0.570 RESID 25 (I): H 8.599 8.599 8.238 0.361 RESID 26 (A): HA 4.218 4.218 4.025 0.193 RESID 26 (A): H 7.923 7.923 7.793 0.130 RESID 27 (L): HA 4.297 4.297 4.018 0.279 RESID 27 (L): H 7.139 7.139 7.766 -0.627 RESID 28 (R): HA 3.978 3.978 4.420 -0.442 RESID 28 (R): H 8.177 8.177 8.206 -0.029 RESID 29 (K): HA 4.808 4.808 4.728 0.080 RESID 29 (K): H 7.892 7.892 7.952 -0.060 RESID 30 (K): HA 4.225 4.225 4.616 -0.391 RESID 30 (K): H 8.277 8.277 8.009 0.268 RESID 31 (G): H 7.545 7.545 7.992 -0.447 RESID 32 (G): H 8.282 8.282 8.046 0.236 RESID 33 (S): HA 4.595 4.595 4.977 -0.382 RESID 33 (S): H 8.368 8.368 9.124 -0.756 RESID 34 (C): HA 5.137 5.137 5.523 -0.386 RESID 34 (C): H 9.205 9.205 8.644 0.561 RESID 35 (Q): HA 4.610 4.610 4.549 0.061 RESID 35 (Q): H 9.368 9.368 8.787 0.581 RESID 36 (N): HA 4.364 4.364 4.403 -0.039 RESID 36 (N): H 9.558 9.558 9.073 0.485 RESID 37 (G): H 8.517 8.517 8.597 -0.080 RESID 38 (V): HA 4.273 4.273 4.332 -0.059 RESID 38 (V): H 7.686 7.686 7.466 0.220 RESID 39 (C): HA 4.797 4.797 4.482 0.315 RESID 39 (C): H 8.665 8.665 8.840 -0.175 RESID 40 (V): HA 4.276 4.276 4.467 -0.191 RESID 40 (V): H 8.947 8.947 9.068 -0.121 RESID 41 (C): HA 5.456 5.456 4.621 0.835 RESID 41 (C): H 8.999 8.999 8.836 0.163 RESID 42 (R): HA 4.530 4.530 4.596 -0.066 RESID 42 (R): H 8.489 8.489 8.428 0.061 N HA C CA CB H RESID 3 (C): ----- 0.038 ----- ----- ----- 0.146 RESID 4 (D): ----- -0.245 ----- ----- ----- 0.526 RESID 5 (V): ----- -0.131 ----- ----- ----- -0.376 RESID 6 (L): ----- -0.076 ----- ----- ----- 0.483 RESID 7 (S): ----- -0.361 ----- ----- ----- -0.095 RESID 8 (F): ----- -0.216 ----- ----- ----- -0.313 RESID 9 (E): ----- -0.050 ----- ----- ----- 0.592 RESID 10 (A): ----- -0.312 ----- ----- ----- 0.009 RESID 11 (K): ----- 0.010 ----- ----- ----- -0.196 RESID 12 (G): ----- ----- ----- ----- ----- -0.281 RESID 13 (I): ----- -0.173 ----- ----- ----- 0.298 RESID 14 (A): ----- -0.007 ----- ----- ----- -0.024 RESID 15 (V): ----- -0.190 ----- ----- ----- -0.212 RESID 16 (N): ----- 0.105 ----- ----- ----- -0.140 RESID 17 (H): ----- -0.094 ----- ----- ----- 0.060 RESID 18 (S): ----- -0.100 ----- ----- ----- -0.842 RESID 19 (A): ----- -0.073 ----- ----- ----- 0.348 RESID 20 (C): ----- 0.476 ----- ----- ----- -0.019 RESID 21 (A): ----- -0.281 ----- ----- ----- 0.078 RESID 22 (L): ----- 0.057 ----- ----- ----- 0.631 RESID 23 (H): ----- 0.153 ----- ----- ----- -0.057 RESID 24 (C): ----- 0.098 ----- ----- ----- 0.132 RESID 25 (I): ----- 0.570 ----- ----- ----- 0.361 RESID 26 (A): ----- 0.193 ----- ----- ----- 0.130 RESID 27 (L): ----- 0.279 ----- ----- ----- -0.627 RESID 28 (R): ----- -0.442 ----- ----- ----- -0.029 RESID 29 (K): ----- 0.080 ----- ----- ----- -0.060 RESID 30 (K): ----- -0.391 ----- ----- ----- 0.268 RESID 31 (G): ----- ----- ----- ----- ----- -0.447 RESID 32 (G): ----- ----- ----- ----- ----- 0.236 RESID 33 (S): ----- -0.382 ----- ----- ----- -0.756 RESID 34 (C): ----- -0.386 ----- ----- ----- 0.561 RESID 35 (Q): ----- 0.061 ----- ----- ----- 0.581 RESID 36 (N): ----- -0.039 ----- ----- ----- 0.485 RESID 37 (G): ----- ----- ----- ----- ----- -0.080 RESID 38 (V): ----- -0.059 ----- ----- ----- 0.220 RESID 39 (C): ----- 0.315 ----- ----- ----- -0.175 RESID 40 (V): ----- -0.191 ----- ----- ----- -0.121 RESID 41 (C): ----- 0.835 ----- ----- ----- 0.163 RESID 42 (R): ----- -0.066 ----- ----- ----- 0.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 45 Average Difference: 0.009 +/- 0.292 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: 0.358 ppm Count: 40 Average Difference: -0.038 +/- 0.360 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.705 -0.270 RESID 3 (C): HA 4.564 4.564 4.199 0.365 RESID 3 (C): H 8.413 8.413 8.870 -0.457 RESID 4 (D): HA 4.567 4.567 4.489 0.078 RESID 4 (D): H 8.447 8.447 8.532 -0.085 RESID 5 (V): HA 3.986 3.986 4.216 -0.230 RESID 5 (V): H 8.068 8.068 7.712 0.356 RESID 6 (L): HA 4.296 4.296 4.292 0.004 RESID 6 (L): H 8.067 8.067 7.696 0.371 RESID 7 (S): HA 4.352 4.352 4.625 -0.273 RESID 7 (S): H 8.115 8.115 7.853 0.262 RESID 8 (F): HA 4.555 4.555 4.600 -0.045 RESID 8 (F): H 8.116 8.116 8.343 -0.227 RESID 9 (E): HA 4.217 4.217 4.325 -0.108 RESID 9 (E): H 8.232 8.232 7.489 0.743 RESID 10 (A): HA 4.285 4.285 4.534 -0.249 RESID 10 (A): H 8.068 8.068 8.439 -0.371 RESID 11 (K): HA 4.277 4.277 4.403 -0.126 RESID 11 (K): H 8.175 8.175 7.855 0.320 RESID 12 (G): H 8.364 8.364 8.386 -0.022 RESID 13 (I): HA 4.155 4.155 4.059 0.096 RESID 13 (I): H 7.857 7.857 8.025 -0.168 RESID 14 (A): HA 4.356 4.356 4.279 0.077 RESID 14 (A): H 8.305 8.305 7.636 0.669 RESID 15 (V): HA 3.992 3.992 4.215 -0.223 RESID 15 (V): H 8.066 8.066 7.849 0.217 RESID 16 (N): HA 4.617 4.617 4.407 0.210 RESID 16 (N): H 8.327 8.327 8.651 -0.324 RESID 17 (H): HA 4.758 4.758 4.492 0.266 RESID 17 (H): H 8.355 8.355 8.313 0.042 RESID 18 (S): HA 4.475 4.475 4.327 0.148 RESID 18 (S): H 8.176 8.176 8.716 -0.540 RESID 19 (A): HA 4.107 4.107 4.270 -0.163 RESID 19 (A): H 8.593 8.593 8.861 -0.268 RESID 20 (C): HA 4.541 4.541 4.116 0.425 RESID 20 (C): H 8.662 8.662 8.396 0.266 RESID 21 (A): HA 3.691 3.691 4.078 -0.387 RESID 21 (A): H 8.149 8.149 8.094 0.055 RESID 22 (L): HA 3.978 3.978 3.905 0.073 RESID 22 (L): H 8.182 8.182 7.624 0.558 RESID 23 (H): HA 4.396 4.396 4.196 0.200 RESID 23 (H): H 8.110 8.110 8.157 -0.047 RESID 24 (C): HA 4.074 4.074 4.043 0.031 RESID 24 (C): H 8.293 8.293 8.217 0.076 RESID 25 (I): HA 4.097 4.097 3.577 0.520 RESID 25 (I): H 8.599 8.599 8.245 0.354 RESID 26 (A): HA 4.218 4.218 4.024 0.194 RESID 26 (A): H 7.923 7.923 7.829 0.094 RESID 27 (L): HA 4.297 4.297 4.032 0.265 RESID 27 (L): H 7.139 7.139 7.812 -0.673 RESID 28 (R): HA 3.978 3.978 4.391 -0.413 RESID 28 (R): H 8.177 8.177 8.340 -0.163 RESID 29 (K): HA 4.808 4.808 4.683 0.125 RESID 29 (K): H 7.892 7.892 7.785 0.107 RESID 30 (K): HA 4.225 4.225 4.595 -0.370 RESID 30 (K): H 8.277 8.277 8.255 0.022 RESID 31 (G): H 7.545 7.545 8.017 -0.472 RESID 32 (G): H 8.282 8.282 8.209 0.073 RESID 33 (S): HA 4.595 4.595 4.971 -0.376 RESID 33 (S): H 8.368 8.368 8.855 -0.487 RESID 34 (C): HA 5.137 5.137 5.266 -0.129 RESID 34 (C): H 9.205 9.205 8.415 0.790 RESID 35 (Q): HA 4.610 4.610 4.587 0.023 RESID 35 (Q): H 9.368 9.368 9.053 0.315 RESID 36 (N): HA 4.364 4.364 4.452 -0.088 RESID 36 (N): H 9.558 9.558 9.158 0.400 RESID 37 (G): H 8.517 8.517 8.702 -0.185 RESID 38 (V): HA 4.273 4.273 4.701 -0.428 RESID 38 (V): H 7.686 7.686 7.504 0.182 RESID 39 (C): HA 4.797 4.797 4.472 0.325 RESID 39 (C): H 8.665 8.665 8.178 0.487 RESID 40 (V): HA 4.276 4.276 4.432 -0.156 RESID 40 (V): H 8.947 8.947 9.033 -0.086 RESID 41 (C): HA 5.456 5.456 4.681 0.775 RESID 41 (C): H 8.999 8.999 8.708 0.291 RESID 42 (R): HA 4.530 4.530 4.536 -0.006 RESID 42 (R): H 8.489 8.489 8.020 0.469 N HA C CA CB H RESID 3 (C): ----- 0.365 ----- ----- ----- -0.457 RESID 4 (D): ----- 0.078 ----- ----- ----- -0.085 RESID 5 (V): ----- -0.230 ----- ----- ----- 0.356 RESID 6 (L): ----- 0.004 ----- ----- ----- 0.371 RESID 7 (S): ----- -0.273 ----- ----- ----- 0.262 RESID 8 (F): ----- -0.045 ----- ----- ----- -0.227 RESID 9 (E): ----- -0.108 ----- ----- ----- 0.743 RESID 10 (A): ----- -0.249 ----- ----- ----- -0.371 RESID 11 (K): ----- -0.126 ----- ----- ----- 0.320 RESID 12 (G): ----- ----- ----- ----- ----- -0.022 RESID 13 (I): ----- 0.096 ----- ----- ----- -0.168 RESID 14 (A): ----- 0.077 ----- ----- ----- 0.669 RESID 15 (V): ----- -0.223 ----- ----- ----- 0.217 RESID 16 (N): ----- 0.210 ----- ----- ----- -0.324 RESID 17 (H): ----- 0.266 ----- ----- ----- 0.042 RESID 18 (S): ----- 0.148 ----- ----- ----- -0.540 RESID 19 (A): ----- -0.163 ----- ----- ----- -0.268 RESID 20 (C): ----- 0.425 ----- ----- ----- 0.266 RESID 21 (A): ----- -0.387 ----- ----- ----- 0.055 RESID 22 (L): ----- 0.073 ----- ----- ----- 0.558 RESID 23 (H): ----- 0.200 ----- ----- ----- -0.047 RESID 24 (C): ----- 0.031 ----- ----- ----- 0.076 RESID 25 (I): ----- 0.520 ----- ----- ----- 0.354 RESID 26 (A): ----- 0.194 ----- ----- ----- 0.094 RESID 27 (L): ----- 0.265 ----- ----- ----- -0.673 RESID 28 (R): ----- -0.413 ----- ----- ----- -0.163 RESID 29 (K): ----- 0.125 ----- ----- ----- 0.107 RESID 30 (K): ----- -0.370 ----- ----- ----- 0.022 RESID 31 (G): ----- ----- ----- ----- ----- -0.472 RESID 32 (G): ----- ----- ----- ----- ----- 0.073 RESID 33 (S): ----- -0.376 ----- ----- ----- -0.487 RESID 34 (C): ----- -0.129 ----- ----- ----- 0.790 RESID 35 (Q): ----- 0.023 ----- ----- ----- 0.315 RESID 36 (N): ----- -0.088 ----- ----- ----- 0.400 RESID 37 (G): ----- ----- ----- ----- ----- -0.185 RESID 38 (V): ----- -0.428 ----- ----- ----- 0.182 RESID 39 (C): ----- 0.325 ----- ----- ----- 0.487 RESID 40 (V): ----- -0.156 ----- ----- ----- -0.086 RESID 41 (C): ----- 0.775 ----- ----- ----- 0.291 RESID 42 (R): ----- -0.006 ----- ----- ----- 0.469 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 45 Average Difference: -0.036 +/- 0.286 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: 0.366 ppm Count: 40 Average Difference: -0.074 +/- 0.364 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.149 0.286 RESID 3 (C): HA 4.564 4.564 4.465 0.099 RESID 3 (C): H 8.413 8.413 8.348 0.065 RESID 4 (D): HA 4.567 4.567 4.456 0.111 RESID 4 (D): H 8.447 8.447 8.532 -0.085 RESID 5 (V): HA 3.986 3.986 4.193 -0.207 RESID 5 (V): H 8.068 8.068 8.062 0.006 RESID 6 (L): HA 4.296 4.296 4.522 -0.226 RESID 6 (L): H 8.067 8.067 8.154 -0.087 RESID 7 (S): HA 4.352 4.352 4.575 -0.223 RESID 7 (S): H 8.115 8.115 7.386 0.729 RESID 8 (F): HA 4.555 4.555 4.712 -0.157 RESID 8 (F): H 8.116 8.116 8.800 -0.684 RESID 9 (E): HA 4.217 4.217 4.474 -0.257 RESID 9 (E): H 8.232 8.232 8.765 -0.533 RESID 10 (A): HA 4.285 4.285 4.335 -0.050 RESID 10 (A): H 8.068 8.068 7.726 0.342 RESID 11 (K): HA 4.277 4.277 4.352 -0.075 RESID 11 (K): H 8.175 8.175 8.529 -0.354 RESID 12 (G): H 8.364 8.364 8.600 -0.236 RESID 13 (I): HA 4.155 4.155 4.148 0.007 RESID 13 (I): H 7.857 7.857 8.038 -0.181 RESID 14 (A): HA 4.356 4.356 4.276 0.080 RESID 14 (A): H 8.305 8.305 8.012 0.293 RESID 15 (V): HA 3.992 3.992 4.066 -0.074 RESID 15 (V): H 8.066 8.066 8.238 -0.172 RESID 16 (N): HA 4.617 4.617 4.773 -0.156 RESID 16 (N): H 8.327 8.327 8.450 -0.123 RESID 17 (H): HA 4.758 4.758 4.573 0.185 RESID 17 (H): H 8.355 8.355 7.716 0.639 RESID 18 (S): HA 4.475 4.475 4.230 0.245 RESID 18 (S): H 8.176 8.176 8.585 -0.409 RESID 19 (A): HA 4.107 4.107 3.954 0.153 RESID 19 (A): H 8.593 8.593 8.617 -0.024 RESID 20 (C): HA 4.541 4.541 3.988 0.553 RESID 20 (C): H 8.662 8.662 8.646 0.016 RESID 21 (A): HA 3.691 3.691 4.021 -0.330 RESID 21 (A): H 8.149 8.149 7.948 0.201 RESID 22 (L): HA 3.978 3.978 3.951 0.027 RESID 22 (L): H 8.182 8.182 7.748 0.434 RESID 23 (H): HA 4.396 4.396 4.186 0.210 RESID 23 (H): H 8.110 8.110 8.316 -0.206 RESID 24 (C): HA 4.074 4.074 4.008 0.066 RESID 24 (C): H 8.293 8.293 8.253 0.040 RESID 25 (I): HA 4.097 4.097 3.538 0.558 RESID 25 (I): H 8.599 8.599 8.254 0.345 RESID 26 (A): HA 4.218 4.218 4.027 0.191 RESID 26 (A): H 7.923 7.923 7.882 0.041 RESID 27 (L): HA 4.297 4.297 4.048 0.249 RESID 27 (L): H 7.139 7.139 7.756 -0.617 RESID 28 (R): HA 3.978 3.978 4.376 -0.398 RESID 28 (R): H 8.177 8.177 8.214 -0.037 RESID 29 (K): HA 4.808 4.808 4.790 0.018 RESID 29 (K): H 7.892 7.892 8.013 -0.121 RESID 30 (K): HA 4.225 4.225 4.603 -0.378 RESID 30 (K): H 8.277 8.277 8.196 0.081 RESID 31 (G): H 7.545 7.545 7.958 -0.413 RESID 32 (G): H 8.282 8.282 8.309 -0.027 RESID 33 (S): HA 4.595 4.595 4.845 -0.250 RESID 33 (S): H 8.368 8.368 9.307 -0.939 RESID 34 (C): HA 5.137 5.137 5.333 -0.196 RESID 34 (C): H 9.205 9.205 8.662 0.543 RESID 35 (Q): HA 4.610 4.610 4.660 -0.050 RESID 35 (Q): H 9.368 9.368 9.005 0.363 RESID 36 (N): HA 4.364 4.364 4.330 0.034 RESID 36 (N): H 9.558 9.558 9.241 0.317 RESID 37 (G): H 8.517 8.517 8.614 -0.097 RESID 38 (V): HA 4.273 4.273 4.375 -0.102 RESID 38 (V): H 7.686 7.686 7.740 -0.054 RESID 39 (C): HA 4.797 4.797 4.497 0.300 RESID 39 (C): H 8.665 8.665 8.729 -0.064 RESID 40 (V): HA 4.276 4.276 4.459 -0.183 RESID 40 (V): H 8.947 8.947 9.155 -0.208 RESID 41 (C): HA 5.456 5.456 4.577 0.879 RESID 41 (C): H 8.999 8.999 8.832 0.167 RESID 42 (R): HA 4.530 4.530 4.599 -0.069 RESID 42 (R): H 8.489 8.489 8.440 0.049 N HA C CA CB H RESID 3 (C): ----- 0.099 ----- ----- ----- 0.065 RESID 4 (D): ----- 0.111 ----- ----- ----- -0.085 RESID 5 (V): ----- -0.207 ----- ----- ----- 0.006 RESID 6 (L): ----- -0.226 ----- ----- ----- -0.087 RESID 7 (S): ----- -0.223 ----- ----- ----- 0.729 RESID 8 (F): ----- -0.157 ----- ----- ----- -0.684 RESID 9 (E): ----- -0.257 ----- ----- ----- -0.533 RESID 10 (A): ----- -0.050 ----- ----- ----- 0.342 RESID 11 (K): ----- -0.075 ----- ----- ----- -0.354 RESID 12 (G): ----- ----- ----- ----- ----- -0.236 RESID 13 (I): ----- 0.007 ----- ----- ----- -0.181 RESID 14 (A): ----- 0.080 ----- ----- ----- 0.293 RESID 15 (V): ----- -0.074 ----- ----- ----- -0.172 RESID 16 (N): ----- -0.156 ----- ----- ----- -0.123 RESID 17 (H): ----- 0.185 ----- ----- ----- 0.639 RESID 18 (S): ----- 0.245 ----- ----- ----- -0.409 RESID 19 (A): ----- 0.153 ----- ----- ----- -0.024 RESID 20 (C): ----- 0.553 ----- ----- ----- 0.016 RESID 21 (A): ----- -0.330 ----- ----- ----- 0.201 RESID 22 (L): ----- 0.027 ----- ----- ----- 0.434 RESID 23 (H): ----- 0.210 ----- ----- ----- -0.206 RESID 24 (C): ----- 0.066 ----- ----- ----- 0.040 RESID 25 (I): ----- 0.558 ----- ----- ----- 0.345 RESID 26 (A): ----- 0.191 ----- ----- ----- 0.041 RESID 27 (L): ----- 0.249 ----- ----- ----- -0.617 RESID 28 (R): ----- -0.398 ----- ----- ----- -0.037 RESID 29 (K): ----- 0.018 ----- ----- ----- -0.121 RESID 30 (K): ----- -0.378 ----- ----- ----- 0.081 RESID 31 (G): ----- ----- ----- ----- ----- -0.413 RESID 32 (G): ----- ----- ----- ----- ----- -0.027 RESID 33 (S): ----- -0.250 ----- ----- ----- -0.939 RESID 34 (C): ----- -0.196 ----- ----- ----- 0.543 RESID 35 (Q): ----- -0.050 ----- ----- ----- 0.363 RESID 36 (N): ----- 0.034 ----- ----- ----- 0.317 RESID 37 (G): ----- ----- ----- ----- ----- -0.097 RESID 38 (V): ----- -0.102 ----- ----- ----- -0.054 RESID 39 (C): ----- 0.300 ----- ----- ----- -0.064 RESID 40 (V): ----- -0.183 ----- ----- ----- -0.208 RESID 41 (C): ----- 0.879 ----- ----- ----- 0.167 RESID 42 (R): ----- -0.069 ----- ----- ----- 0.049 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 45 Average Difference: -0.034 +/- 0.287 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: 0.347 ppm Count: 40 Average Difference: 0.025 +/- 0.350 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.626 -0.191 RESID 3 (C): HA 4.564 4.564 4.540 0.024 RESID 3 (C): H 8.413 8.413 8.933 -0.520 RESID 4 (D): HA 4.567 4.567 4.709 -0.142 RESID 4 (D): H 8.447 8.447 8.177 0.270 RESID 5 (V): HA 3.986 3.986 4.325 -0.339 RESID 5 (V): H 8.068 8.068 7.833 0.235 RESID 6 (L): HA 4.296 4.296 4.221 0.075 RESID 6 (L): H 8.067 8.067 7.786 0.281 RESID 7 (S): HA 4.352 4.352 4.552 -0.200 RESID 7 (S): H 8.115 8.115 8.093 0.022 RESID 8 (F): HA 4.555 4.555 4.556 -0.001 RESID 8 (F): H 8.116 8.116 8.720 -0.604 RESID 9 (E): HA 4.217 4.217 4.818 -0.601 RESID 9 (E): H 8.232 8.232 8.281 -0.049 RESID 10 (A): HA 4.285 4.285 4.308 -0.023 RESID 10 (A): H 8.068 8.068 8.282 -0.214 RESID 11 (K): HA 4.277 4.277 4.079 0.198 RESID 11 (K): H 8.175 8.175 8.584 -0.409 RESID 12 (G): H 8.364 8.364 7.777 0.587 RESID 13 (I): HA 4.155 4.155 4.023 0.132 RESID 13 (I): H 7.857 7.857 8.153 -0.296 RESID 14 (A): HA 4.356 4.356 4.442 -0.086 RESID 14 (A): H 8.305 8.305 7.826 0.479 RESID 15 (V): HA 3.992 3.992 4.263 -0.271 RESID 15 (V): H 8.066 8.066 7.979 0.087 RESID 16 (N): HA 4.617 4.617 4.512 0.105 RESID 16 (N): H 8.327 8.327 8.593 -0.266 RESID 17 (H): HA 4.758 4.758 4.468 0.290 RESID 17 (H): H 8.355 8.355 7.906 0.449 RESID 18 (S): HA 4.475 4.475 4.197 0.278 RESID 18 (S): H 8.176 8.176 8.864 -0.688 RESID 19 (A): HA 4.107 4.107 4.113 -0.006 RESID 19 (A): H 8.593 8.593 8.545 0.048 RESID 20 (C): HA 4.541 4.541 4.071 0.470 RESID 20 (C): H 8.662 8.662 8.206 0.456 RESID 21 (A): HA 3.691 3.691 3.997 -0.306 RESID 21 (A): H 8.149 8.149 7.489 0.659 RESID 22 (L): HA 3.978 3.978 3.932 0.046 RESID 22 (L): H 8.182 8.182 7.596 0.586 RESID 23 (H): HA 4.396 4.396 4.243 0.153 RESID 23 (H): H 8.110 8.110 8.164 -0.054 RESID 24 (C): HA 4.074 4.074 3.900 0.174 RESID 24 (C): H 8.293 8.293 8.209 0.084 RESID 25 (I): HA 4.097 4.097 3.545 0.552 RESID 25 (I): H 8.599 8.599 8.249 0.350 RESID 26 (A): HA 4.218 4.218 4.028 0.190 RESID 26 (A): H 7.923 7.923 7.857 0.066 RESID 27 (L): HA 4.297 4.297 4.082 0.215 RESID 27 (L): H 7.139 7.139 7.821 -0.682 RESID 28 (R): HA 3.978 3.978 4.427 -0.449 RESID 28 (R): H 8.177 8.177 8.235 -0.058 RESID 29 (K): HA 4.808 4.808 4.769 0.039 RESID 29 (K): H 7.892 7.892 8.092 -0.200 RESID 30 (K): HA 4.225 4.225 4.609 -0.384 RESID 30 (K): H 8.277 8.277 8.131 0.146 RESID 31 (G): H 7.545 7.545 8.110 -0.565 RESID 32 (G): H 8.282 8.282 8.196 0.086 RESID 33 (S): HA 4.595 4.595 4.927 -0.332 RESID 33 (S): H 8.368 8.368 9.018 -0.650 RESID 34 (C): HA 5.137 5.137 5.265 -0.128 RESID 34 (C): H 9.205 9.205 8.370 0.835 RESID 35 (Q): HA 4.610 4.610 4.590 0.020 RESID 35 (Q): H 9.368 9.368 9.077 0.291 RESID 36 (N): HA 4.364 4.364 4.432 -0.068 RESID 36 (N): H 9.558 9.558 9.218 0.340 RESID 37 (G): H 8.517 8.517 8.315 0.202 RESID 38 (V): HA 4.273 4.273 4.300 -0.027 RESID 38 (V): H 7.686 7.686 7.593 0.093 RESID 39 (C): HA 4.797 4.797 4.399 0.398 RESID 39 (C): H 8.665 8.665 8.817 -0.152 RESID 40 (V): HA 4.276 4.276 4.419 -0.143 RESID 40 (V): H 8.947 8.947 9.088 -0.141 RESID 41 (C): HA 5.456 5.456 4.621 0.835 RESID 41 (C): H 8.999 8.999 8.733 0.266 RESID 42 (R): HA 4.530 4.530 4.655 -0.125 RESID 42 (R): H 8.489 8.489 8.301 0.188 N HA C CA CB H RESID 3 (C): ----- 0.024 ----- ----- ----- -0.520 RESID 4 (D): ----- -0.142 ----- ----- ----- 0.270 RESID 5 (V): ----- -0.339 ----- ----- ----- 0.235 RESID 6 (L): ----- 0.075 ----- ----- ----- 0.281 RESID 7 (S): ----- -0.200 ----- ----- ----- 0.022 RESID 8 (F): ----- -0.001 ----- ----- ----- -0.604 RESID 9 (E): ----- -0.601 ----- ----- ----- -0.049 RESID 10 (A): ----- -0.023 ----- ----- ----- -0.214 RESID 11 (K): ----- 0.198 ----- ----- ----- -0.409 RESID 12 (G): ----- ----- ----- ----- ----- 0.587 RESID 13 (I): ----- 0.132 ----- ----- ----- -0.296 RESID 14 (A): ----- -0.086 ----- ----- ----- 0.479 RESID 15 (V): ----- -0.271 ----- ----- ----- 0.087 RESID 16 (N): ----- 0.105 ----- ----- ----- -0.266 RESID 17 (H): ----- 0.290 ----- ----- ----- 0.449 RESID 18 (S): ----- 0.278 ----- ----- ----- -0.688 RESID 19 (A): ----- -0.006 ----- ----- ----- 0.048 RESID 20 (C): ----- 0.470 ----- ----- ----- 0.456 RESID 21 (A): ----- -0.306 ----- ----- ----- 0.659 RESID 22 (L): ----- 0.046 ----- ----- ----- 0.586 RESID 23 (H): ----- 0.153 ----- ----- ----- -0.054 RESID 24 (C): ----- 0.174 ----- ----- ----- 0.084 RESID 25 (I): ----- 0.552 ----- ----- ----- 0.350 RESID 26 (A): ----- 0.190 ----- ----- ----- 0.066 RESID 27 (L): ----- 0.215 ----- ----- ----- -0.682 RESID 28 (R): ----- -0.449 ----- ----- ----- -0.058 RESID 29 (K): ----- 0.039 ----- ----- ----- -0.200 RESID 30 (K): ----- -0.384 ----- ----- ----- 0.146 RESID 31 (G): ----- ----- ----- ----- ----- -0.565 RESID 32 (G): ----- ----- ----- ----- ----- 0.086 RESID 33 (S): ----- -0.332 ----- ----- ----- -0.650 RESID 34 (C): ----- -0.128 ----- ----- ----- 0.835 RESID 35 (Q): ----- 0.020 ----- ----- ----- 0.291 RESID 36 (N): ----- -0.068 ----- ----- ----- 0.340 RESID 37 (G): ----- ----- ----- ----- ----- 0.202 RESID 38 (V): ----- -0.027 ----- ----- ----- 0.093 RESID 39 (C): ----- 0.398 ----- ----- ----- -0.152 RESID 40 (V): ----- -0.143 ----- ----- ----- -0.141 RESID 41 (C): ----- 0.835 ----- ----- ----- 0.266 RESID 42 (R): ----- -0.125 ----- ----- ----- 0.188 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 45 Average Difference: -0.002 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 40 Average Difference: -0.039 +/- 0.389 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.223 0.212 RESID 3 (C): HA 4.564 4.564 4.526 0.038 RESID 3 (C): H 8.413 8.413 8.027 0.386 RESID 4 (D): HA 4.567 4.567 4.421 0.146 RESID 4 (D): H 8.447 8.447 7.631 0.816 RESID 5 (V): HA 3.986 3.986 4.223 -0.237 RESID 5 (V): H 8.068 8.068 8.187 -0.119 RESID 6 (L): HA 4.296 4.296 4.805 -0.509 RESID 6 (L): H 8.067 8.067 7.671 0.396 RESID 7 (S): HA 4.352 4.352 4.629 -0.277 RESID 7 (S): H 8.115 8.115 8.095 0.020 RESID 8 (F): HA 4.555 4.555 4.658 -0.103 RESID 8 (F): H 8.116 8.116 8.356 -0.240 RESID 9 (E): HA 4.217 4.217 4.150 0.067 RESID 9 (E): H 8.232 8.232 8.798 -0.566 RESID 10 (A): HA 4.285 4.285 4.244 0.041 RESID 10 (A): H 8.068 8.068 7.969 0.099 RESID 11 (K): HA 4.277 4.277 4.349 -0.072 RESID 11 (K): H 8.175 8.175 8.349 -0.174 RESID 12 (G): H 8.364 8.364 7.874 0.490 RESID 13 (I): HA 4.155 4.155 4.048 0.107 RESID 13 (I): H 7.857 7.857 7.913 -0.056 RESID 14 (A): HA 4.356 4.356 4.618 -0.262 RESID 14 (A): H 8.305 8.305 7.929 0.376 RESID 15 (V): HA 3.992 3.992 4.391 -0.399 RESID 15 (V): H 8.066 8.066 7.502 0.564 RESID 16 (N): HA 4.617 4.617 4.826 -0.209 RESID 16 (N): H 8.327 8.327 8.742 -0.415 RESID 17 (H): HA 4.758 4.758 4.741 0.017 RESID 17 (H): H 8.355 8.355 8.337 0.018 RESID 18 (S): HA 4.475 4.475 4.697 -0.222 RESID 18 (S): H 8.176 8.176 7.934 0.242 RESID 19 (A): HA 4.107 4.107 4.117 -0.010 RESID 19 (A): H 8.593 8.593 8.602 -0.009 RESID 20 (C): HA 4.541 4.541 4.128 0.413 RESID 20 (C): H 8.662 8.662 8.929 -0.267 RESID 21 (A): HA 3.691 3.691 3.967 -0.276 RESID 21 (A): H 8.149 8.149 8.004 0.145 RESID 22 (L): HA 3.978 3.978 3.915 0.063 RESID 22 (L): H 8.182 8.182 7.578 0.604 RESID 23 (H): HA 4.396 4.396 4.240 0.156 RESID 23 (H): H 8.110 8.110 8.138 -0.028 RESID 24 (C): HA 4.074 4.074 3.921 0.153 RESID 24 (C): H 8.293 8.293 8.325 -0.032 RESID 25 (I): HA 4.097 4.097 3.556 0.541 RESID 25 (I): H 8.599 8.599 8.451 0.148 RESID 26 (A): HA 4.218 4.218 4.024 0.194 RESID 26 (A): H 7.923 7.923 7.863 0.060 RESID 27 (L): HA 4.297 4.297 4.035 0.262 RESID 27 (L): H 7.139 7.139 7.814 -0.675 RESID 28 (R): HA 3.978 3.978 4.390 -0.412 RESID 28 (R): H 8.177 8.177 8.104 0.073 RESID 29 (K): HA 4.808 4.808 4.757 0.051 RESID 29 (K): H 7.892 7.892 7.984 -0.092 RESID 30 (K): HA 4.225 4.225 4.660 -0.435 RESID 30 (K): H 8.277 8.277 8.150 0.127 RESID 31 (G): H 7.545 7.545 8.019 -0.474 RESID 32 (G): H 8.282 8.282 8.217 0.065 RESID 33 (S): HA 4.595 4.595 5.102 -0.507 RESID 33 (S): H 8.368 8.368 9.320 -0.952 RESID 34 (C): HA 5.137 5.137 5.333 -0.196 RESID 34 (C): H 9.205 9.205 8.779 0.426 RESID 35 (Q): HA 4.610 4.610 4.521 0.089 RESID 35 (Q): H 9.368 9.368 8.831 0.537 RESID 36 (N): HA 4.364 4.364 4.449 -0.085 RESID 36 (N): H 9.558 9.558 9.252 0.306 RESID 37 (G): H 8.517 8.517 8.427 0.090 RESID 38 (V): HA 4.273 4.273 4.362 -0.089 RESID 38 (V): H 7.686 7.686 7.570 0.116 RESID 39 (C): HA 4.797 4.797 4.363 0.434 RESID 39 (C): H 8.665 8.665 8.951 -0.286 RESID 40 (V): HA 4.276 4.276 4.430 -0.154 RESID 40 (V): H 8.947 8.947 9.140 -0.193 RESID 41 (C): HA 5.456 5.456 4.694 0.762 RESID 41 (C): H 8.999 8.999 8.844 0.155 RESID 42 (R): HA 4.530 4.530 4.608 -0.078 RESID 42 (R): H 8.489 8.489 8.308 0.181 N HA C CA CB H RESID 3 (C): ----- 0.038 ----- ----- ----- 0.386 RESID 4 (D): ----- 0.146 ----- ----- ----- 0.816 RESID 5 (V): ----- -0.237 ----- ----- ----- -0.119 RESID 6 (L): ----- -0.509 ----- ----- ----- 0.396 RESID 7 (S): ----- -0.277 ----- ----- ----- 0.020 RESID 8 (F): ----- -0.103 ----- ----- ----- -0.240 RESID 9 (E): ----- 0.067 ----- ----- ----- -0.566 RESID 10 (A): ----- 0.041 ----- ----- ----- 0.099 RESID 11 (K): ----- -0.072 ----- ----- ----- -0.174 RESID 12 (G): ----- ----- ----- ----- ----- 0.490 RESID 13 (I): ----- 0.107 ----- ----- ----- -0.056 RESID 14 (A): ----- -0.262 ----- ----- ----- 0.376 RESID 15 (V): ----- -0.399 ----- ----- ----- 0.564 RESID 16 (N): ----- -0.209 ----- ----- ----- -0.415 RESID 17 (H): ----- 0.017 ----- ----- ----- 0.018 RESID 18 (S): ----- -0.222 ----- ----- ----- 0.242 RESID 19 (A): ----- -0.010 ----- ----- ----- -0.009 RESID 20 (C): ----- 0.413 ----- ----- ----- -0.267 RESID 21 (A): ----- -0.276 ----- ----- ----- 0.145 RESID 22 (L): ----- 0.063 ----- ----- ----- 0.604 RESID 23 (H): ----- 0.156 ----- ----- ----- -0.028 RESID 24 (C): ----- 0.153 ----- ----- ----- -0.032 RESID 25 (I): ----- 0.541 ----- ----- ----- 0.148 RESID 26 (A): ----- 0.194 ----- ----- ----- 0.060 RESID 27 (L): ----- 0.262 ----- ----- ----- -0.675 RESID 28 (R): ----- -0.412 ----- ----- ----- 0.073 RESID 29 (K): ----- 0.051 ----- ----- ----- -0.092 RESID 30 (K): ----- -0.435 ----- ----- ----- 0.127 RESID 31 (G): ----- ----- ----- ----- ----- -0.474 RESID 32 (G): ----- ----- ----- ----- ----- 0.065 RESID 33 (S): ----- -0.507 ----- ----- ----- -0.952 RESID 34 (C): ----- -0.196 ----- ----- ----- 0.426 RESID 35 (Q): ----- 0.089 ----- ----- ----- 0.537 RESID 36 (N): ----- -0.085 ----- ----- ----- 0.306 RESID 37 (G): ----- ----- ----- ----- ----- 0.090 RESID 38 (V): ----- -0.089 ----- ----- ----- 0.116 RESID 39 (C): ----- 0.434 ----- ----- ----- -0.286 RESID 40 (V): ----- -0.154 ----- ----- ----- -0.193 RESID 41 (C): ----- 0.762 ----- ----- ----- 0.155 RESID 42 (R): ----- -0.078 ----- ----- ----- 0.181 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 45 Average Difference: 0.002 +/- 0.295 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: 0.361 ppm Count: 40 Average Difference: -0.047 +/- 0.362 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.709 -0.274 RESID 3 (C): HA 4.564 4.564 4.106 0.458 RESID 3 (C): H 8.413 8.413 8.967 -0.554 RESID 4 (D): HA 4.567 4.567 4.456 0.111 RESID 4 (D): H 8.447 8.447 7.874 0.573 RESID 5 (V): HA 3.986 3.986 4.036 -0.050 RESID 5 (V): H 8.068 8.068 8.177 -0.109 RESID 6 (L): HA 4.296 4.296 4.171 0.125 RESID 6 (L): H 8.067 8.067 7.645 0.422 RESID 7 (S): HA 4.352 4.352 4.535 -0.183 RESID 7 (S): H 8.115 8.115 8.086 0.029 RESID 8 (F): HA 4.555 4.555 4.460 0.095 RESID 8 (F): H 8.116 8.116 8.345 -0.229 RESID 9 (E): HA 4.217 4.217 4.078 0.139 RESID 9 (E): H 8.232 8.232 7.859 0.373 RESID 10 (A): HA 4.285 4.285 4.356 -0.071 RESID 10 (A): H 8.068 8.068 8.046 0.022 RESID 11 (K): HA 4.277 4.277 4.561 -0.284 RESID 11 (K): H 8.175 8.175 8.235 -0.060 RESID 12 (G): H 8.364 8.364 8.853 -0.489 RESID 13 (I): HA 4.155 4.155 4.144 0.011 RESID 13 (I): H 7.857 7.857 7.875 -0.018 RESID 14 (A): HA 4.356 4.356 4.078 0.278 RESID 14 (A): H 8.305 8.305 8.111 0.194 RESID 15 (V): HA 3.992 3.992 3.882 0.110 RESID 15 (V): H 8.066 8.066 7.934 0.132 RESID 16 (N): HA 4.617 4.617 5.054 -0.437 RESID 16 (N): H 8.327 8.327 8.359 -0.032 RESID 17 (H): HA 4.758 4.758 4.766 -0.008 RESID 17 (H): H 8.355 8.355 8.717 -0.362 RESID 18 (S): HA 4.475 4.475 4.554 -0.079 RESID 18 (S): H 8.176 8.176 7.850 0.326 RESID 19 (A): HA 4.107 4.107 4.179 -0.072 RESID 19 (A): H 8.593 8.593 8.927 -0.334 RESID 20 (C): HA 4.541 4.541 4.165 0.376 RESID 20 (C): H 8.662 8.662 8.494 0.168 RESID 21 (A): HA 3.691 3.691 4.006 -0.315 RESID 21 (A): H 8.149 8.149 7.652 0.497 RESID 22 (L): HA 3.978 3.978 3.927 0.051 RESID 22 (L): H 8.182 8.182 7.700 0.482 RESID 23 (H): HA 4.396 4.396 4.233 0.163 RESID 23 (H): H 8.110 8.110 8.265 -0.155 RESID 24 (C): HA 4.074 4.074 3.891 0.183 RESID 24 (C): H 8.293 8.293 8.303 -0.010 RESID 25 (I): HA 4.097 4.097 3.526 0.571 RESID 25 (I): H 8.599 8.599 8.218 0.381 RESID 26 (A): HA 4.218 4.218 4.027 0.191 RESID 26 (A): H 7.923 7.923 7.840 0.083 RESID 27 (L): HA 4.297 4.297 4.058 0.239 RESID 27 (L): H 7.139 7.139 7.742 -0.603 RESID 28 (R): HA 3.978 3.978 4.458 -0.480 RESID 28 (R): H 8.177 8.177 8.200 -0.023 RESID 29 (K): HA 4.808 4.808 4.587 0.221 RESID 29 (K): H 7.892 7.892 7.982 -0.090 RESID 30 (K): HA 4.225 4.225 4.567 -0.342 RESID 30 (K): H 8.277 8.277 8.118 0.159 RESID 31 (G): H 7.545 7.545 7.993 -0.448 RESID 32 (G): H 8.282 8.282 8.099 0.183 RESID 33 (S): HA 4.595 4.595 4.807 -0.212 RESID 33 (S): H 8.368 8.368 8.922 -0.554 RESID 34 (C): HA 5.137 5.137 5.294 -0.157 RESID 34 (C): H 9.205 9.205 8.444 0.761 RESID 35 (Q): HA 4.610 4.610 4.574 0.036 RESID 35 (Q): H 9.368 9.368 8.996 0.372 RESID 36 (N): HA 4.364 4.364 4.337 0.027 RESID 36 (N): H 9.558 9.558 9.348 0.210 RESID 37 (G): H 8.517 8.517 8.710 -0.193 RESID 38 (V): HA 4.273 4.273 4.385 -0.112 RESID 38 (V): H 7.686 7.686 7.562 0.124 RESID 39 (C): HA 4.797 4.797 4.492 0.305 RESID 39 (C): H 8.665 8.665 8.710 -0.045 RESID 40 (V): HA 4.276 4.276 4.678 -0.402 RESID 40 (V): H 8.947 8.947 9.080 -0.133 RESID 41 (C): HA 5.456 5.456 4.824 0.632 RESID 41 (C): H 8.999 8.999 8.837 0.162 RESID 42 (R): HA 4.530 4.530 4.730 -0.200 RESID 42 (R): H 8.489 8.489 8.938 -0.449 N HA C CA CB H RESID 3 (C): ----- 0.458 ----- ----- ----- -0.554 RESID 4 (D): ----- 0.111 ----- ----- ----- 0.573 RESID 5 (V): ----- -0.050 ----- ----- ----- -0.109 RESID 6 (L): ----- 0.125 ----- ----- ----- 0.422 RESID 7 (S): ----- -0.183 ----- ----- ----- 0.029 RESID 8 (F): ----- 0.095 ----- ----- ----- -0.229 RESID 9 (E): ----- 0.139 ----- ----- ----- 0.373 RESID 10 (A): ----- -0.071 ----- ----- ----- 0.022 RESID 11 (K): ----- -0.284 ----- ----- ----- -0.060 RESID 12 (G): ----- ----- ----- ----- ----- -0.489 RESID 13 (I): ----- 0.011 ----- ----- ----- -0.018 RESID 14 (A): ----- 0.278 ----- ----- ----- 0.194 RESID 15 (V): ----- 0.110 ----- ----- ----- 0.132 RESID 16 (N): ----- -0.437 ----- ----- ----- -0.032 RESID 17 (H): ----- -0.008 ----- ----- ----- -0.362 RESID 18 (S): ----- -0.079 ----- ----- ----- 0.326 RESID 19 (A): ----- -0.072 ----- ----- ----- -0.334 RESID 20 (C): ----- 0.376 ----- ----- ----- 0.168 RESID 21 (A): ----- -0.315 ----- ----- ----- 0.497 RESID 22 (L): ----- 0.051 ----- ----- ----- 0.482 RESID 23 (H): ----- 0.163 ----- ----- ----- -0.155 RESID 24 (C): ----- 0.183 ----- ----- ----- -0.010 RESID 25 (I): ----- 0.571 ----- ----- ----- 0.381 RESID 26 (A): ----- 0.191 ----- ----- ----- 0.083 RESID 27 (L): ----- 0.239 ----- ----- ----- -0.603 RESID 28 (R): ----- -0.480 ----- ----- ----- -0.023 RESID 29 (K): ----- 0.221 ----- ----- ----- -0.090 RESID 30 (K): ----- -0.342 ----- ----- ----- 0.159 RESID 31 (G): ----- ----- ----- ----- ----- -0.448 RESID 32 (G): ----- ----- ----- ----- ----- 0.183 RESID 33 (S): ----- -0.212 ----- ----- ----- -0.554 RESID 34 (C): ----- -0.157 ----- ----- ----- 0.761 RESID 35 (Q): ----- 0.036 ----- ----- ----- 0.372 RESID 36 (N): ----- 0.027 ----- ----- ----- 0.210 RESID 37 (G): ----- ----- ----- ----- ----- -0.193 RESID 38 (V): ----- -0.112 ----- ----- ----- 0.124 RESID 39 (C): ----- 0.305 ----- ----- ----- -0.045 RESID 40 (V): ----- -0.402 ----- ----- ----- -0.133 RESID 41 (C): ----- 0.632 ----- ----- ----- 0.162 RESID 42 (R): ----- -0.200 ----- ----- ----- -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: 0.287 ppm Count: 45 Average Difference: -0.017 +/- 0.289 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: 0.330 ppm Count: 40 Average Difference: -0.019 +/- 0.333 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.650 -0.215 RESID 3 (C): HA 4.564 4.564 4.285 0.280 RESID 3 (C): H 8.413 8.413 8.778 -0.365 RESID 4 (D): HA 4.567 4.567 4.404 0.163 RESID 4 (D): H 8.447 8.447 8.443 0.004 RESID 5 (V): HA 3.986 3.986 3.890 0.096 RESID 5 (V): H 8.068 8.068 7.715 0.353 RESID 6 (L): HA 4.296 4.296 3.997 0.299 RESID 6 (L): H 8.067 8.067 7.283 0.784 RESID 7 (S): HA 4.352 4.352 4.432 -0.080 RESID 7 (S): H 8.115 8.115 7.660 0.455 RESID 8 (F): HA 4.555 4.555 4.514 0.041 RESID 8 (F): H 8.116 8.116 8.584 -0.468 RESID 9 (E): HA 4.217 4.217 4.273 -0.056 RESID 9 (E): H 8.232 8.232 7.358 0.874 RESID 10 (A): HA 4.285 4.285 4.348 -0.063 RESID 10 (A): H 8.068 8.068 8.422 -0.354 RESID 11 (K): HA 4.277 4.277 4.317 -0.040 RESID 11 (K): H 8.175 8.175 7.516 0.659 RESID 12 (G): H 8.364 8.364 8.902 -0.538 RESID 13 (I): HA 4.155 4.155 4.119 0.036 RESID 13 (I): H 7.857 7.857 7.436 0.421 RESID 14 (A): HA 4.356 4.356 4.107 0.249 RESID 14 (A): H 8.305 8.305 8.037 0.268 RESID 15 (V): HA 3.992 3.992 4.221 -0.229 RESID 15 (V): H 8.066 8.066 7.705 0.361 RESID 16 (N): HA 4.617 4.617 5.020 -0.403 RESID 16 (N): H 8.327 8.327 8.833 -0.506 RESID 17 (H): HA 4.758 4.758 4.695 0.063 RESID 17 (H): H 8.355 8.355 8.685 -0.330 RESID 18 (S): HA 4.475 4.475 4.730 -0.255 RESID 18 (S): H 8.176 8.176 7.854 0.322 RESID 19 (A): HA 4.107 4.107 4.040 0.067 RESID 19 (A): H 8.593 8.593 8.775 -0.182 RESID 20 (C): HA 4.541 4.541 4.152 0.389 RESID 20 (C): H 8.662 8.662 8.264 0.398 RESID 21 (A): HA 3.691 3.691 3.985 -0.294 RESID 21 (A): H 8.149 8.149 7.601 0.548 RESID 22 (L): HA 3.978 3.978 3.915 0.063 RESID 22 (L): H 8.182 8.182 7.544 0.638 RESID 23 (H): HA 4.396 4.396 4.231 0.165 RESID 23 (H): H 8.110 8.110 8.272 -0.162 RESID 24 (C): HA 4.074 4.074 3.893 0.181 RESID 24 (C): H 8.293 8.293 8.083 0.210 RESID 25 (I): HA 4.097 4.097 3.536 0.561 RESID 25 (I): H 8.599 8.599 8.279 0.320 RESID 26 (A): HA 4.218 4.218 4.018 0.200 RESID 26 (A): H 7.923 7.923 7.832 0.091 RESID 27 (L): HA 4.297 4.297 4.036 0.261 RESID 27 (L): H 7.139 7.139 7.887 -0.748 RESID 28 (R): HA 3.978 3.978 4.421 -0.443 RESID 28 (R): H 8.177 8.177 8.112 0.065 RESID 29 (K): HA 4.808 4.808 4.444 0.364 RESID 29 (K): H 7.892 7.892 8.229 -0.337 RESID 30 (K): HA 4.225 4.225 4.620 -0.395 RESID 30 (K): H 8.277 8.277 8.127 0.150 RESID 31 (G): H 7.545 7.545 8.013 -0.468 RESID 32 (G): H 8.282 8.282 8.213 0.069 RESID 33 (S): HA 4.595 4.595 4.937 -0.342 RESID 33 (S): H 8.368 8.368 9.112 -0.744 RESID 34 (C): HA 5.137 5.137 5.244 -0.107 RESID 34 (C): H 9.205 9.205 8.331 0.874 RESID 35 (Q): HA 4.610 4.610 4.617 -0.007 RESID 35 (Q): H 9.368 9.368 9.200 0.168 RESID 36 (N): HA 4.364 4.364 4.438 -0.074 RESID 36 (N): H 9.558 9.558 9.321 0.237 RESID 37 (G): H 8.517 8.517 8.639 -0.122 RESID 38 (V): HA 4.273 4.273 4.442 -0.169 RESID 38 (V): H 7.686 7.686 7.645 0.041 RESID 39 (C): HA 4.797 4.797 4.647 0.150 RESID 39 (C): H 8.665 8.665 8.643 0.022 RESID 40 (V): HA 4.276 4.276 4.646 -0.370 RESID 40 (V): H 8.947 8.947 9.030 -0.083 RESID 41 (C): HA 5.456 5.456 4.922 0.534 RESID 41 (C): H 8.999 8.999 8.483 0.516 RESID 42 (R): HA 4.530 4.530 4.592 -0.062 RESID 42 (R): H 8.489 8.489 8.181 0.308 N HA C CA CB H RESID 3 (C): ----- 0.280 ----- ----- ----- -0.365 RESID 4 (D): ----- 0.163 ----- ----- ----- 0.004 RESID 5 (V): ----- 0.096 ----- ----- ----- 0.353 RESID 6 (L): ----- 0.299 ----- ----- ----- 0.784 RESID 7 (S): ----- -0.080 ----- ----- ----- 0.455 RESID 8 (F): ----- 0.041 ----- ----- ----- -0.468 RESID 9 (E): ----- -0.056 ----- ----- ----- 0.874 RESID 10 (A): ----- -0.063 ----- ----- ----- -0.354 RESID 11 (K): ----- -0.040 ----- ----- ----- 0.659 RESID 12 (G): ----- ----- ----- ----- ----- -0.538 RESID 13 (I): ----- 0.036 ----- ----- ----- 0.421 RESID 14 (A): ----- 0.249 ----- ----- ----- 0.268 RESID 15 (V): ----- -0.229 ----- ----- ----- 0.361 RESID 16 (N): ----- -0.403 ----- ----- ----- -0.506 RESID 17 (H): ----- 0.063 ----- ----- ----- -0.330 RESID 18 (S): ----- -0.255 ----- ----- ----- 0.322 RESID 19 (A): ----- 0.067 ----- ----- ----- -0.182 RESID 20 (C): ----- 0.389 ----- ----- ----- 0.398 RESID 21 (A): ----- -0.294 ----- ----- ----- 0.548 RESID 22 (L): ----- 0.063 ----- ----- ----- 0.638 RESID 23 (H): ----- 0.165 ----- ----- ----- -0.162 RESID 24 (C): ----- 0.181 ----- ----- ----- 0.210 RESID 25 (I): ----- 0.561 ----- ----- ----- 0.320 RESID 26 (A): ----- 0.200 ----- ----- ----- 0.091 RESID 27 (L): ----- 0.261 ----- ----- ----- -0.748 RESID 28 (R): ----- -0.443 ----- ----- ----- 0.065 RESID 29 (K): ----- 0.364 ----- ----- ----- -0.337 RESID 30 (K): ----- -0.395 ----- ----- ----- 0.150 RESID 31 (G): ----- ----- ----- ----- ----- -0.468 RESID 32 (G): ----- ----- ----- ----- ----- 0.069 RESID 33 (S): ----- -0.342 ----- ----- ----- -0.744 RESID 34 (C): ----- -0.107 ----- ----- ----- 0.874 RESID 35 (Q): ----- -0.007 ----- ----- ----- 0.168 RESID 36 (N): ----- -0.074 ----- ----- ----- 0.237 RESID 37 (G): ----- ----- ----- ----- ----- -0.122 RESID 38 (V): ----- -0.169 ----- ----- ----- 0.041 RESID 39 (C): ----- 0.150 ----- ----- ----- 0.022 RESID 40 (V): ----- -0.370 ----- ----- ----- -0.083 RESID 41 (C): ----- 0.534 ----- ----- ----- 0.516 RESID 42 (R): ----- -0.062 ----- ----- ----- 0.308 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 45 Average Difference: -0.050 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 40 Average Difference: -0.094 +/- 0.430 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.618 -0.183 RESID 3 (C): HA 4.564 4.564 4.617 -0.053 RESID 3 (C): H 8.413 8.413 8.481 -0.068 RESID 4 (D): HA 4.567 4.567 4.315 0.252 RESID 4 (D): H 8.447 8.447 8.111 0.336 RESID 5 (V): HA 3.986 3.986 3.882 0.104 RESID 5 (V): H 8.068 8.068 8.333 -0.265 RESID 6 (L): HA 4.296 4.296 4.749 -0.453 RESID 6 (L): H 8.067 8.067 7.926 0.141 RESID 7 (S): HA 4.352 4.352 4.692 -0.340 RESID 7 (S): H 8.115 8.115 8.236 -0.121 RESID 8 (F): HA 4.555 4.555 4.477 0.078 RESID 8 (F): H 8.116 8.116 8.577 -0.461 RESID 9 (E): HA 4.217 4.217 4.448 -0.231 RESID 9 (E): H 8.232 8.232 8.407 -0.175 RESID 10 (A): HA 4.285 4.285 4.547 -0.262 RESID 10 (A): H 8.068 8.068 8.787 -0.719 RESID 11 (K): HA 4.277 4.277 4.430 -0.153 RESID 11 (K): H 8.175 8.175 7.760 0.415 RESID 12 (G): H 8.364 8.364 7.989 0.375 RESID 13 (I): HA 4.155 4.155 4.084 0.071 RESID 13 (I): H 7.857 7.857 7.792 0.065 RESID 14 (A): HA 4.356 4.356 4.656 -0.300 RESID 14 (A): H 8.305 8.305 8.309 -0.004 RESID 15 (V): HA 3.992 3.992 4.022 -0.030 RESID 15 (V): H 8.066 8.066 8.487 -0.421 RESID 16 (N): HA 4.617 4.617 4.519 0.098 RESID 16 (N): H 8.327 8.327 8.056 0.271 RESID 17 (H): HA 4.758 4.758 4.793 -0.035 RESID 17 (H): H 8.355 8.355 7.966 0.389 RESID 18 (S): HA 4.475 4.475 4.492 -0.017 RESID 18 (S): H 8.176 8.176 9.058 -0.882 RESID 19 (A): HA 4.107 4.107 4.281 -0.174 RESID 19 (A): H 8.593 8.593 8.396 0.197 RESID 20 (C): HA 4.541 4.541 4.106 0.435 RESID 20 (C): H 8.662 8.662 8.536 0.126 RESID 21 (A): HA 3.691 3.691 4.032 -0.341 RESID 21 (A): H 8.149 8.149 7.589 0.560 RESID 22 (L): HA 3.978 3.978 3.927 0.051 RESID 22 (L): H 8.182 8.182 7.592 0.590 RESID 23 (H): HA 4.396 4.396 4.223 0.173 RESID 23 (H): H 8.110 8.110 8.314 -0.204 RESID 24 (C): HA 4.074 4.074 4.000 0.074 RESID 24 (C): H 8.293 8.293 8.199 0.094 RESID 25 (I): HA 4.097 4.097 3.543 0.554 RESID 25 (I): H 8.599 8.599 8.275 0.324 RESID 26 (A): HA 4.218 4.218 4.024 0.194 RESID 26 (A): H 7.923 7.923 7.854 0.069 RESID 27 (L): HA 4.297 4.297 4.043 0.254 RESID 27 (L): H 7.139 7.139 7.645 -0.506 RESID 28 (R): HA 3.978 3.978 4.439 -0.461 RESID 28 (R): H 8.177 8.177 8.239 -0.062 RESID 29 (K): HA 4.808 4.808 4.609 0.199 RESID 29 (K): H 7.892 7.892 8.107 -0.215 RESID 30 (K): HA 4.225 4.225 4.664 -0.439 RESID 30 (K): H 8.277 8.277 8.101 0.176 RESID 31 (G): H 7.545 7.545 8.098 -0.553 RESID 32 (G): H 8.282 8.282 8.140 0.142 RESID 33 (S): HA 4.595 4.595 4.909 -0.314 RESID 33 (S): H 8.368 8.368 8.685 -0.317 RESID 34 (C): HA 5.137 5.137 5.161 -0.024 RESID 34 (C): H 9.205 9.205 8.411 0.794 RESID 35 (Q): HA 4.610 4.610 4.664 -0.054 RESID 35 (Q): H 9.368 9.368 8.924 0.444 RESID 36 (N): HA 4.364 4.364 4.389 -0.025 RESID 36 (N): H 9.558 9.558 9.216 0.342 RESID 37 (G): H 8.517 8.517 8.652 -0.135 RESID 38 (V): HA 4.273 4.273 4.349 -0.076 RESID 38 (V): H 7.686 7.686 7.699 -0.013 RESID 39 (C): HA 4.797 4.797 4.766 0.031 RESID 39 (C): H 8.665 8.665 8.711 -0.046 RESID 40 (V): HA 4.276 4.276 4.508 -0.232 RESID 40 (V): H 8.947 8.947 9.123 -0.176 RESID 41 (C): HA 5.456 5.456 4.773 0.683 RESID 41 (C): H 8.999 8.999 8.750 0.249 RESID 42 (R): HA 4.530 4.530 4.674 -0.144 RESID 42 (R): H 8.489 8.489 8.585 -0.096 N HA C CA CB H RESID 3 (C): ----- -0.053 ----- ----- ----- -0.068 RESID 4 (D): ----- 0.252 ----- ----- ----- 0.336 RESID 5 (V): ----- 0.104 ----- ----- ----- -0.265 RESID 6 (L): ----- -0.453 ----- ----- ----- 0.141 RESID 7 (S): ----- -0.340 ----- ----- ----- -0.121 RESID 8 (F): ----- 0.078 ----- ----- ----- -0.461 RESID 9 (E): ----- -0.231 ----- ----- ----- -0.175 RESID 10 (A): ----- -0.262 ----- ----- ----- -0.719 RESID 11 (K): ----- -0.153 ----- ----- ----- 0.415 RESID 12 (G): ----- ----- ----- ----- ----- 0.375 RESID 13 (I): ----- 0.071 ----- ----- ----- 0.065 RESID 14 (A): ----- -0.300 ----- ----- ----- -0.004 RESID 15 (V): ----- -0.030 ----- ----- ----- -0.421 RESID 16 (N): ----- 0.098 ----- ----- ----- 0.271 RESID 17 (H): ----- -0.035 ----- ----- ----- 0.389 RESID 18 (S): ----- -0.017 ----- ----- ----- -0.882 RESID 19 (A): ----- -0.174 ----- ----- ----- 0.197 RESID 20 (C): ----- 0.435 ----- ----- ----- 0.126 RESID 21 (A): ----- -0.341 ----- ----- ----- 0.560 RESID 22 (L): ----- 0.051 ----- ----- ----- 0.590 RESID 23 (H): ----- 0.173 ----- ----- ----- -0.204 RESID 24 (C): ----- 0.074 ----- ----- ----- 0.094 RESID 25 (I): ----- 0.554 ----- ----- ----- 0.324 RESID 26 (A): ----- 0.194 ----- ----- ----- 0.069 RESID 27 (L): ----- 0.254 ----- ----- ----- -0.506 RESID 28 (R): ----- -0.461 ----- ----- ----- -0.062 RESID 29 (K): ----- 0.199 ----- ----- ----- -0.215 RESID 30 (K): ----- -0.439 ----- ----- ----- 0.176 RESID 31 (G): ----- ----- ----- ----- ----- -0.553 RESID 32 (G): ----- ----- ----- ----- ----- 0.142 RESID 33 (S): ----- -0.314 ----- ----- ----- -0.317 RESID 34 (C): ----- -0.024 ----- ----- ----- 0.794 RESID 35 (Q): ----- -0.054 ----- ----- ----- 0.444 RESID 36 (N): ----- -0.025 ----- ----- ----- 0.342 RESID 37 (G): ----- ----- ----- ----- ----- -0.135 RESID 38 (V): ----- -0.076 ----- ----- ----- -0.013 RESID 39 (C): ----- 0.031 ----- ----- ----- -0.046 RESID 40 (V): ----- -0.232 ----- ----- ----- -0.176 RESID 41 (C): ----- 0.683 ----- ----- ----- 0.249 RESID 42 (R): ----- -0.144 ----- ----- ----- -0.096 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 45 Average Difference: 0.022 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 40 Average Difference: -0.016 +/- 0.364 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.536 -0.101 RESID 3 (C): HA 4.564 4.564 4.181 0.383 RESID 3 (C): H 8.413 8.413 8.891 -0.478 RESID 4 (D): HA 4.567 4.567 4.687 -0.120 RESID 4 (D): H 8.447 8.447 8.466 -0.019 RESID 5 (V): HA 3.986 3.986 4.245 -0.259 RESID 5 (V): H 8.068 8.068 7.878 0.190 RESID 6 (L): HA 4.296 4.296 4.749 -0.453 RESID 6 (L): H 8.067 8.067 8.001 0.066 RESID 7 (S): HA 4.352 4.352 4.733 -0.381 RESID 7 (S): H 8.115 8.115 7.621 0.494 RESID 8 (F): HA 4.555 4.555 4.812 -0.257 RESID 8 (F): H 8.116 8.116 8.225 -0.109 RESID 9 (E): HA 4.217 4.217 4.149 0.068 RESID 9 (E): H 8.232 8.232 8.960 -0.728 RESID 10 (A): HA 4.285 4.285 4.267 0.018 RESID 10 (A): H 8.068 8.068 7.978 0.090 RESID 11 (K): HA 4.277 4.277 4.024 0.253 RESID 11 (K): H 8.175 8.175 8.260 -0.085 RESID 12 (G): H 8.364 8.364 8.292 0.072 RESID 13 (I): HA 4.155 4.155 4.068 0.087 RESID 13 (I): H 7.857 7.857 7.426 0.431 RESID 14 (A): HA 4.356 4.356 4.374 -0.018 RESID 14 (A): H 8.305 8.305 8.022 0.283 RESID 15 (V): HA 3.992 3.992 3.921 0.071 RESID 15 (V): H 8.066 8.066 8.249 -0.183 RESID 16 (N): HA 4.617 4.617 4.636 -0.019 RESID 16 (N): H 8.327 8.327 8.112 0.215 RESID 17 (H): HA 4.758 4.758 4.706 0.052 RESID 17 (H): H 8.355 8.355 8.100 0.255 RESID 18 (S): HA 4.475 4.475 4.431 0.044 RESID 18 (S): H 8.176 8.176 8.566 -0.390 RESID 19 (A): HA 4.107 4.107 4.223 -0.116 RESID 19 (A): H 8.593 8.593 8.940 -0.347 RESID 20 (C): HA 4.541 4.541 4.102 0.439 RESID 20 (C): H 8.662 8.662 8.823 -0.161 RESID 21 (A): HA 3.691 3.691 4.005 -0.314 RESID 21 (A): H 8.149 8.149 7.909 0.240 RESID 22 (L): HA 3.978 3.978 3.920 0.058 RESID 22 (L): H 8.182 8.182 7.533 0.649 RESID 23 (H): HA 4.396 4.396 4.205 0.191 RESID 23 (H): H 8.110 8.110 8.374 -0.264 RESID 24 (C): HA 4.074 4.074 3.993 0.081 RESID 24 (C): H 8.293 8.293 8.232 0.061 RESID 25 (I): HA 4.097 4.097 3.553 0.544 RESID 25 (I): H 8.599 8.599 8.246 0.353 RESID 26 (A): HA 4.218 4.218 4.017 0.201 RESID 26 (A): H 7.923 7.923 7.831 0.092 RESID 27 (L): HA 4.297 4.297 4.054 0.243 RESID 27 (L): H 7.139 7.139 7.805 -0.666 RESID 28 (R): HA 3.978 3.978 4.413 -0.435 RESID 28 (R): H 8.177 8.177 8.293 -0.116 RESID 29 (K): HA 4.808 4.808 4.521 0.287 RESID 29 (K): H 7.892 7.892 8.114 -0.222 RESID 30 (K): HA 4.225 4.225 4.645 -0.420 RESID 30 (K): H 8.277 8.277 8.194 0.083 RESID 31 (G): H 7.545 7.545 8.008 -0.463 RESID 32 (G): H 8.282 8.282 8.107 0.175 RESID 33 (S): HA 4.595 4.595 4.892 -0.297 RESID 33 (S): H 8.368 8.368 8.897 -0.529 RESID 34 (C): HA 5.137 5.137 5.108 0.029 RESID 34 (C): H 9.205 9.205 8.747 0.458 RESID 35 (Q): HA 4.610 4.610 4.591 0.019 RESID 35 (Q): H 9.368 9.368 9.104 0.264 RESID 36 (N): HA 4.364 4.364 4.401 -0.037 RESID 36 (N): H 9.558 9.558 9.363 0.195 RESID 37 (G): H 8.517 8.517 8.565 -0.048 RESID 38 (V): HA 4.273 4.273 4.392 -0.119 RESID 38 (V): H 7.686 7.686 7.700 -0.014 RESID 39 (C): HA 4.797 4.797 4.425 0.372 RESID 39 (C): H 8.665 8.665 8.841 -0.176 RESID 40 (V): HA 4.276 4.276 4.633 -0.357 RESID 40 (V): H 8.947 8.947 9.149 -0.202 RESID 41 (C): HA 5.456 5.456 4.703 0.753 RESID 41 (C): H 8.999 8.999 8.800 0.199 RESID 42 (R): HA 4.530 4.530 4.662 -0.132 RESID 42 (R): H 8.489 8.489 8.564 -0.075 N HA C CA CB H RESID 3 (C): ----- 0.383 ----- ----- ----- -0.478 RESID 4 (D): ----- -0.120 ----- ----- ----- -0.019 RESID 5 (V): ----- -0.259 ----- ----- ----- 0.190 RESID 6 (L): ----- -0.453 ----- ----- ----- 0.066 RESID 7 (S): ----- -0.381 ----- ----- ----- 0.494 RESID 8 (F): ----- -0.257 ----- ----- ----- -0.109 RESID 9 (E): ----- 0.068 ----- ----- ----- -0.728 RESID 10 (A): ----- 0.018 ----- ----- ----- 0.090 RESID 11 (K): ----- 0.253 ----- ----- ----- -0.085 RESID 12 (G): ----- ----- ----- ----- ----- 0.072 RESID 13 (I): ----- 0.087 ----- ----- ----- 0.431 RESID 14 (A): ----- -0.018 ----- ----- ----- 0.283 RESID 15 (V): ----- 0.071 ----- ----- ----- -0.183 RESID 16 (N): ----- -0.019 ----- ----- ----- 0.215 RESID 17 (H): ----- 0.052 ----- ----- ----- 0.255 RESID 18 (S): ----- 0.044 ----- ----- ----- -0.390 RESID 19 (A): ----- -0.116 ----- ----- ----- -0.347 RESID 20 (C): ----- 0.439 ----- ----- ----- -0.161 RESID 21 (A): ----- -0.314 ----- ----- ----- 0.240 RESID 22 (L): ----- 0.058 ----- ----- ----- 0.649 RESID 23 (H): ----- 0.191 ----- ----- ----- -0.264 RESID 24 (C): ----- 0.081 ----- ----- ----- 0.061 RESID 25 (I): ----- 0.544 ----- ----- ----- 0.353 RESID 26 (A): ----- 0.201 ----- ----- ----- 0.092 RESID 27 (L): ----- 0.243 ----- ----- ----- -0.666 RESID 28 (R): ----- -0.435 ----- ----- ----- -0.116 RESID 29 (K): ----- 0.287 ----- ----- ----- -0.222 RESID 30 (K): ----- -0.420 ----- ----- ----- 0.083 RESID 31 (G): ----- ----- ----- ----- ----- -0.463 RESID 32 (G): ----- ----- ----- ----- ----- 0.175 RESID 33 (S): ----- -0.297 ----- ----- ----- -0.529 RESID 34 (C): ----- 0.029 ----- ----- ----- 0.458 RESID 35 (Q): ----- 0.019 ----- ----- ----- 0.264 RESID 36 (N): ----- -0.037 ----- ----- ----- 0.195 RESID 37 (G): ----- ----- ----- ----- ----- -0.048 RESID 38 (V): ----- -0.119 ----- ----- ----- -0.014 RESID 39 (C): ----- 0.372 ----- ----- ----- -0.176 RESID 40 (V): ----- -0.357 ----- ----- ----- -0.202 RESID 41 (C): ----- 0.753 ----- ----- ----- 0.199 RESID 42 (R): ----- -0.132 ----- ----- ----- -0.075 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 45 Average Difference: -0.006 +/- 0.286 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: 0.314 ppm Count: 40 Average Difference: 0.010 +/- 0.318 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.749 -0.314 RESID 3 (C): HA 4.564 4.564 4.206 0.358 RESID 3 (C): H 8.413 8.413 8.819 -0.406 RESID 4 (D): HA 4.567 4.567 4.479 0.088 RESID 4 (D): H 8.447 8.447 8.539 -0.092 RESID 5 (V): HA 3.986 3.986 3.916 0.070 RESID 5 (V): H 8.068 8.068 7.791 0.277 RESID 6 (L): HA 4.296 4.296 4.794 -0.498 RESID 6 (L): H 8.067 8.067 7.839 0.228 RESID 7 (S): HA 4.352 4.352 4.574 -0.222 RESID 7 (S): H 8.115 8.115 7.650 0.465 RESID 8 (F): HA 4.555 4.555 4.744 -0.189 RESID 8 (F): H 8.116 8.116 8.065 0.051 RESID 9 (E): HA 4.217 4.217 4.083 0.134 RESID 9 (E): H 8.232 8.232 7.806 0.426 RESID 10 (A): HA 4.285 4.285 4.548 -0.263 RESID 10 (A): H 8.068 8.068 7.503 0.565 RESID 11 (K): HA 4.277 4.277 4.446 -0.169 RESID 11 (K): H 8.175 8.175 8.361 -0.186 RESID 12 (G): H 8.364 8.364 8.313 0.051 RESID 13 (I): HA 4.155 4.155 4.130 0.025 RESID 13 (I): H 7.857 7.857 7.562 0.295 RESID 14 (A): HA 4.356 4.356 4.057 0.299 RESID 14 (A): H 8.305 8.305 8.043 0.262 RESID 15 (V): HA 3.992 3.992 4.001 -0.009 RESID 15 (V): H 8.066 8.066 8.228 -0.162 RESID 16 (N): HA 4.617 4.617 4.506 0.111 RESID 16 (N): H 8.327 8.327 8.126 0.201 RESID 17 (H): HA 4.758 4.758 4.927 -0.169 RESID 17 (H): H 8.355 8.355 7.690 0.665 RESID 18 (S): HA 4.475 4.475 4.695 -0.220 RESID 18 (S): H 8.176 8.176 8.398 -0.222 RESID 19 (A): HA 4.107 4.107 4.324 -0.217 RESID 19 (A): H 8.593 8.593 8.858 -0.265 RESID 20 (C): HA 4.541 4.541 4.135 0.406 RESID 20 (C): H 8.662 8.662 8.804 -0.142 RESID 21 (A): HA 3.691 3.691 4.000 -0.309 RESID 21 (A): H 8.149 8.149 7.938 0.211 RESID 22 (L): HA 3.978 3.978 3.943 0.035 RESID 22 (L): H 8.182 8.182 7.545 0.637 RESID 23 (H): HA 4.396 4.396 4.246 0.150 RESID 23 (H): H 8.110 8.110 8.187 -0.077 RESID 24 (C): HA 4.074 4.074 3.926 0.148 RESID 24 (C): H 8.293 8.293 8.095 0.198 RESID 25 (I): HA 4.097 4.097 3.565 0.532 RESID 25 (I): H 8.599 8.599 8.232 0.367 RESID 26 (A): HA 4.218 4.218 4.022 0.196 RESID 26 (A): H 7.923 7.923 7.854 0.069 RESID 27 (L): HA 4.297 4.297 4.057 0.240 RESID 27 (L): H 7.139 7.139 7.905 -0.766 RESID 28 (R): HA 3.978 3.978 4.377 -0.399 RESID 28 (R): H 8.177 8.177 8.219 -0.042 RESID 29 (K): HA 4.808 4.808 4.727 0.081 RESID 29 (K): H 7.892 7.892 7.900 -0.008 RESID 30 (K): HA 4.225 4.225 4.609 -0.384 RESID 30 (K): H 8.277 8.277 8.117 0.160 RESID 31 (G): H 7.545 7.545 7.996 -0.451 RESID 32 (G): H 8.282 8.282 8.092 0.190 RESID 33 (S): HA 4.595 4.595 4.855 -0.260 RESID 33 (S): H 8.368 8.368 8.984 -0.616 RESID 34 (C): HA 5.137 5.137 5.392 -0.255 RESID 34 (C): H 9.205 9.205 8.465 0.740 RESID 35 (Q): HA 4.610 4.610 4.552 0.058 RESID 35 (Q): H 9.368 9.368 8.817 0.551 RESID 36 (N): HA 4.364 4.364 4.404 -0.040 RESID 36 (N): H 9.558 9.558 9.139 0.419 RESID 37 (G): H 8.517 8.517 8.545 -0.028 RESID 38 (V): HA 4.273 4.273 4.360 -0.087 RESID 38 (V): H 7.686 7.686 7.722 -0.036 RESID 39 (C): HA 4.797 4.797 4.443 0.354 RESID 39 (C): H 8.665 8.665 8.896 -0.231 RESID 40 (V): HA 4.276 4.276 4.684 -0.408 RESID 40 (V): H 8.947 8.947 8.892 0.055 RESID 41 (C): HA 5.456 5.456 4.744 0.712 RESID 41 (C): H 8.999 8.999 8.699 0.300 RESID 42 (R): HA 4.530 4.530 4.596 -0.066 RESID 42 (R): H 8.489 8.489 7.997 0.492 N HA C CA CB H RESID 3 (C): ----- 0.358 ----- ----- ----- -0.406 RESID 4 (D): ----- 0.088 ----- ----- ----- -0.092 RESID 5 (V): ----- 0.070 ----- ----- ----- 0.277 RESID 6 (L): ----- -0.498 ----- ----- ----- 0.228 RESID 7 (S): ----- -0.222 ----- ----- ----- 0.465 RESID 8 (F): ----- -0.189 ----- ----- ----- 0.051 RESID 9 (E): ----- 0.134 ----- ----- ----- 0.426 RESID 10 (A): ----- -0.263 ----- ----- ----- 0.565 RESID 11 (K): ----- -0.169 ----- ----- ----- -0.186 RESID 12 (G): ----- ----- ----- ----- ----- 0.051 RESID 13 (I): ----- 0.025 ----- ----- ----- 0.295 RESID 14 (A): ----- 0.299 ----- ----- ----- 0.262 RESID 15 (V): ----- -0.009 ----- ----- ----- -0.162 RESID 16 (N): ----- 0.111 ----- ----- ----- 0.201 RESID 17 (H): ----- -0.169 ----- ----- ----- 0.665 RESID 18 (S): ----- -0.220 ----- ----- ----- -0.222 RESID 19 (A): ----- -0.217 ----- ----- ----- -0.265 RESID 20 (C): ----- 0.406 ----- ----- ----- -0.142 RESID 21 (A): ----- -0.309 ----- ----- ----- 0.211 RESID 22 (L): ----- 0.035 ----- ----- ----- 0.637 RESID 23 (H): ----- 0.150 ----- ----- ----- -0.077 RESID 24 (C): ----- 0.148 ----- ----- ----- 0.198 RESID 25 (I): ----- 0.532 ----- ----- ----- 0.367 RESID 26 (A): ----- 0.196 ----- ----- ----- 0.069 RESID 27 (L): ----- 0.240 ----- ----- ----- -0.766 RESID 28 (R): ----- -0.399 ----- ----- ----- -0.042 RESID 29 (K): ----- 0.081 ----- ----- ----- -0.008 RESID 30 (K): ----- -0.384 ----- ----- ----- 0.160 RESID 31 (G): ----- ----- ----- ----- ----- -0.451 RESID 32 (G): ----- ----- ----- ----- ----- 0.190 RESID 33 (S): ----- -0.260 ----- ----- ----- -0.616 RESID 34 (C): ----- -0.255 ----- ----- ----- 0.740 RESID 35 (Q): ----- 0.058 ----- ----- ----- 0.551 RESID 36 (N): ----- -0.040 ----- ----- ----- 0.419 RESID 37 (G): ----- ----- ----- ----- ----- -0.028 RESID 38 (V): ----- -0.087 ----- ----- ----- -0.036 RESID 39 (C): ----- 0.354 ----- ----- ----- -0.231 RESID 40 (V): ----- -0.408 ----- ----- ----- 0.055 RESID 41 (C): ----- 0.712 ----- ----- ----- 0.300 RESID 42 (R): ----- -0.066 ----- ----- ----- 0.492 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 45 Average Difference: 0.006 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 40 Average Difference: -0.104 +/- 0.348 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.592 -0.157 RESID 3 (C): HA 4.564 4.564 4.212 0.352 RESID 3 (C): H 8.413 8.413 8.515 -0.102 RESID 4 (D): HA 4.567 4.567 4.562 0.005 RESID 4 (D): H 8.447 8.447 8.389 0.058 RESID 5 (V): HA 3.986 3.986 4.258 -0.273 RESID 5 (V): H 8.068 8.068 7.585 0.483 RESID 6 (L): HA 4.296 4.296 4.344 -0.048 RESID 6 (L): H 8.067 8.067 7.660 0.407 RESID 7 (S): HA 4.352 4.352 4.304 0.048 RESID 7 (S): H 8.115 8.115 8.408 -0.293 RESID 8 (F): HA 4.555 4.555 4.627 -0.072 RESID 8 (F): H 8.116 8.116 8.124 -0.008 RESID 9 (E): HA 4.217 4.217 4.314 -0.097 RESID 9 (E): H 8.232 8.232 8.707 -0.475 RESID 10 (A): HA 4.285 4.285 4.411 -0.126 RESID 10 (A): H 8.068 8.068 7.607 0.461 RESID 11 (K): HA 4.277 4.277 4.044 0.233 RESID 11 (K): H 8.175 8.175 8.502 -0.327 RESID 12 (G): H 8.364 8.364 8.344 0.020 RESID 13 (I): HA 4.155 4.155 4.148 0.007 RESID 13 (I): H 7.857 7.857 7.562 0.295 RESID 14 (A): HA 4.356 4.356 4.482 -0.126 RESID 14 (A): H 8.305 8.305 8.217 0.088 RESID 15 (V): HA 3.992 3.992 4.319 -0.327 RESID 15 (V): H 8.066 8.066 7.650 0.416 RESID 16 (N): HA 4.617 4.617 4.847 -0.230 RESID 16 (N): H 8.327 8.327 9.026 -0.699 RESID 17 (H): HA 4.758 4.758 4.623 0.135 RESID 17 (H): H 8.355 8.355 8.221 0.134 RESID 18 (S): HA 4.475 4.475 4.580 -0.105 RESID 18 (S): H 8.176 8.176 8.698 -0.522 RESID 19 (A): HA 4.107 4.107 4.059 0.048 RESID 19 (A): H 8.593 8.593 8.278 0.315 RESID 20 (C): HA 4.541 4.541 4.036 0.505 RESID 20 (C): H 8.662 8.662 8.355 0.307 RESID 21 (A): HA 3.691 3.691 4.015 -0.324 RESID 21 (A): H 8.149 8.149 8.184 -0.035 RESID 22 (L): HA 3.978 3.978 3.820 0.158 RESID 22 (L): H 8.182 8.182 7.580 0.602 RESID 23 (H): HA 4.396 4.396 4.218 0.178 RESID 23 (H): H 8.110 8.110 8.288 -0.178 RESID 24 (C): HA 4.074 4.074 3.963 0.111 RESID 24 (C): H 8.293 8.293 8.164 0.129 RESID 25 (I): HA 4.097 4.097 3.527 0.570 RESID 25 (I): H 8.599 8.599 8.229 0.370 RESID 26 (A): HA 4.218 4.218 4.026 0.192 RESID 26 (A): H 7.923 7.923 7.882 0.041 RESID 27 (L): HA 4.297 4.297 4.059 0.238 RESID 27 (L): H 7.139 7.139 7.760 -0.621 RESID 28 (R): HA 3.978 3.978 4.386 -0.408 RESID 28 (R): H 8.177 8.177 8.270 -0.093 RESID 29 (K): HA 4.808 4.808 4.737 0.071 RESID 29 (K): H 7.892 7.892 7.991 -0.099 RESID 30 (K): HA 4.225 4.225 4.627 -0.402 RESID 30 (K): H 8.277 8.277 8.051 0.226 RESID 31 (G): H 7.545 7.545 8.104 -0.559 RESID 32 (G): H 8.282 8.282 8.142 0.140 RESID 33 (S): HA 4.595 4.595 4.858 -0.263 RESID 33 (S): H 8.368 8.368 8.804 -0.436 RESID 34 (C): HA 5.137 5.137 5.296 -0.159 RESID 34 (C): H 9.205 9.205 8.361 0.844 RESID 35 (Q): HA 4.610 4.610 4.652 -0.043 RESID 35 (Q): H 9.368 9.368 8.980 0.388 RESID 36 (N): HA 4.364 4.364 4.404 -0.040 RESID 36 (N): H 9.558 9.558 9.160 0.398 RESID 37 (G): H 8.517 8.517 8.527 -0.010 RESID 38 (V): HA 4.273 4.273 4.378 -0.105 RESID 38 (V): H 7.686 7.686 7.741 -0.055 RESID 39 (C): HA 4.797 4.797 4.543 0.254 RESID 39 (C): H 8.665 8.665 8.737 -0.072 RESID 40 (V): HA 4.276 4.276 4.622 -0.346 RESID 40 (V): H 8.947 8.947 8.909 0.038 RESID 41 (C): HA 5.456 5.456 5.088 0.368 RESID 41 (C): H 8.999 8.999 8.623 0.376 RESID 42 (R): HA 4.530 4.530 4.519 0.011 RESID 42 (R): H 8.489 8.489 8.137 0.352 N HA C CA CB H RESID 3 (C): ----- 0.352 ----- ----- ----- -0.102 RESID 4 (D): ----- 0.005 ----- ----- ----- 0.058 RESID 5 (V): ----- -0.273 ----- ----- ----- 0.483 RESID 6 (L): ----- -0.048 ----- ----- ----- 0.407 RESID 7 (S): ----- 0.048 ----- ----- ----- -0.293 RESID 8 (F): ----- -0.072 ----- ----- ----- -0.008 RESID 9 (E): ----- -0.097 ----- ----- ----- -0.475 RESID 10 (A): ----- -0.126 ----- ----- ----- 0.461 RESID 11 (K): ----- 0.233 ----- ----- ----- -0.327 RESID 12 (G): ----- ----- ----- ----- ----- 0.020 RESID 13 (I): ----- 0.007 ----- ----- ----- 0.295 RESID 14 (A): ----- -0.126 ----- ----- ----- 0.088 RESID 15 (V): ----- -0.327 ----- ----- ----- 0.416 RESID 16 (N): ----- -0.230 ----- ----- ----- -0.699 RESID 17 (H): ----- 0.135 ----- ----- ----- 0.134 RESID 18 (S): ----- -0.105 ----- ----- ----- -0.522 RESID 19 (A): ----- 0.048 ----- ----- ----- 0.315 RESID 20 (C): ----- 0.505 ----- ----- ----- 0.307 RESID 21 (A): ----- -0.324 ----- ----- ----- -0.035 RESID 22 (L): ----- 0.158 ----- ----- ----- 0.602 RESID 23 (H): ----- 0.178 ----- ----- ----- -0.178 RESID 24 (C): ----- 0.111 ----- ----- ----- 0.129 RESID 25 (I): ----- 0.570 ----- ----- ----- 0.370 RESID 26 (A): ----- 0.192 ----- ----- ----- 0.041 RESID 27 (L): ----- 0.238 ----- ----- ----- -0.621 RESID 28 (R): ----- -0.408 ----- ----- ----- -0.093 RESID 29 (K): ----- 0.071 ----- ----- ----- -0.099 RESID 30 (K): ----- -0.402 ----- ----- ----- 0.226 RESID 31 (G): ----- ----- ----- ----- ----- -0.559 RESID 32 (G): ----- ----- ----- ----- ----- 0.140 RESID 33 (S): ----- -0.263 ----- ----- ----- -0.436 RESID 34 (C): ----- -0.159 ----- ----- ----- 0.844 RESID 35 (Q): ----- -0.043 ----- ----- ----- 0.388 RESID 36 (N): ----- -0.040 ----- ----- ----- 0.398 RESID 37 (G): ----- ----- ----- ----- ----- -0.010 RESID 38 (V): ----- -0.105 ----- ----- ----- -0.055 RESID 39 (C): ----- 0.254 ----- ----- ----- -0.072 RESID 40 (V): ----- -0.346 ----- ----- ----- 0.038 RESID 41 (C): ----- 0.368 ----- ----- ----- 0.376 RESID 42 (R): ----- 0.011 ----- ----- ----- 0.352 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 45 Average Difference: -0.024 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 40 Average Difference: -0.058 +/- 0.357 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.640 -0.205 RESID 3 (C): HA 4.564 4.564 4.366 0.198 RESID 3 (C): H 8.413 8.413 8.700 -0.287 RESID 4 (D): HA 4.567 4.567 4.594 -0.027 RESID 4 (D): H 8.447 8.447 8.038 0.409 RESID 5 (V): HA 3.986 3.986 4.164 -0.178 RESID 5 (V): H 8.068 8.068 7.858 0.210 RESID 6 (L): HA 4.296 4.296 4.241 0.055 RESID 6 (L): H 8.067 8.067 7.496 0.571 RESID 7 (S): HA 4.352 4.352 4.207 0.145 RESID 7 (S): H 8.115 8.115 7.962 0.153 RESID 8 (F): HA 4.555 4.555 4.201 0.354 RESID 8 (F): H 8.116 8.116 8.243 -0.127 RESID 9 (E): HA 4.217 4.217 4.279 -0.062 RESID 9 (E): H 8.232 8.232 8.597 -0.365 RESID 10 (A): HA 4.285 4.285 4.390 -0.105 RESID 10 (A): H 8.068 8.068 8.093 -0.025 RESID 11 (K): HA 4.277 4.277 4.791 -0.514 RESID 11 (K): H 8.175 8.175 8.103 0.072 RESID 12 (G): H 8.364 8.364 8.092 0.272 RESID 13 (I): HA 4.155 4.155 3.904 0.251 RESID 13 (I): H 7.857 7.857 7.910 -0.053 RESID 14 (A): HA 4.356 4.356 4.381 -0.025 RESID 14 (A): H 8.305 8.305 8.659 -0.354 RESID 15 (V): HA 3.992 3.992 4.338 -0.346 RESID 15 (V): H 8.066 8.066 7.713 0.353 RESID 16 (N): HA 4.617 4.617 4.618 -0.001 RESID 16 (N): H 8.327 8.327 8.755 -0.428 RESID 17 (H): HA 4.758 4.758 4.635 0.123 RESID 17 (H): H 8.355 8.355 8.596 -0.241 RESID 18 (S): HA 4.475 4.475 4.712 -0.237 RESID 18 (S): H 8.176 8.176 8.475 -0.299 RESID 19 (A): HA 4.107 4.107 4.187 -0.080 RESID 19 (A): H 8.593 8.593 7.873 0.720 RESID 20 (C): HA 4.541 4.541 4.186 0.355 RESID 20 (C): H 8.662 8.662 8.627 0.035 RESID 21 (A): HA 3.691 3.691 4.091 -0.400 RESID 21 (A): H 8.149 8.149 8.239 -0.090 RESID 22 (L): HA 3.978 3.978 3.943 0.035 RESID 22 (L): H 8.182 8.182 7.613 0.569 RESID 23 (H): HA 4.396 4.396 4.274 0.122 RESID 23 (H): H 8.110 8.110 8.462 -0.352 RESID 24 (C): HA 4.074 4.074 3.933 0.141 RESID 24 (C): H 8.293 8.293 8.063 0.230 RESID 25 (I): HA 4.097 4.097 3.551 0.546 RESID 25 (I): H 8.599 8.599 8.491 0.108 RESID 26 (A): HA 4.218 4.218 4.029 0.189 RESID 26 (A): H 7.923 7.923 7.684 0.239 RESID 27 (L): HA 4.297 4.297 4.049 0.248 RESID 27 (L): H 7.139 7.139 7.851 -0.712 RESID 28 (R): HA 3.978 3.978 4.473 -0.495 RESID 28 (R): H 8.177 8.177 8.268 -0.091 RESID 29 (K): HA 4.808 4.808 4.547 0.261 RESID 29 (K): H 7.892 7.892 8.014 -0.122 RESID 30 (K): HA 4.225 4.225 4.603 -0.378 RESID 30 (K): H 8.277 8.277 8.071 0.206 RESID 31 (G): H 7.545 7.545 8.025 -0.480 RESID 32 (G): H 8.282 8.282 8.178 0.104 RESID 33 (S): HA 4.595 4.595 4.983 -0.388 RESID 33 (S): H 8.368 8.368 9.070 -0.702 RESID 34 (C): HA 5.137 5.137 5.286 -0.149 RESID 34 (C): H 9.205 9.205 8.755 0.450 RESID 35 (Q): HA 4.610 4.610 4.594 0.016 RESID 35 (Q): H 9.368 9.368 9.013 0.355 RESID 36 (N): HA 4.364 4.364 4.487 -0.123 RESID 36 (N): H 9.558 9.558 9.186 0.372 RESID 37 (G): H 8.517 8.517 8.341 0.176 RESID 38 (V): HA 4.273 4.273 4.452 -0.179 RESID 38 (V): H 7.686 7.686 7.628 0.058 RESID 39 (C): HA 4.797 4.797 4.783 0.014 RESID 39 (C): H 8.665 8.665 8.645 0.020 RESID 40 (V): HA 4.276 4.276 4.690 -0.414 RESID 40 (V): H 8.947 8.947 8.803 0.144 RESID 41 (C): HA 5.456 5.456 4.797 0.659 RESID 41 (C): H 8.999 8.999 8.657 0.342 RESID 42 (R): HA 4.530 4.530 4.702 -0.172 RESID 42 (R): H 8.489 8.489 8.559 -0.070 N HA C CA CB H RESID 3 (C): ----- 0.198 ----- ----- ----- -0.287 RESID 4 (D): ----- -0.027 ----- ----- ----- 0.409 RESID 5 (V): ----- -0.178 ----- ----- ----- 0.210 RESID 6 (L): ----- 0.055 ----- ----- ----- 0.571 RESID 7 (S): ----- 0.145 ----- ----- ----- 0.153 RESID 8 (F): ----- 0.354 ----- ----- ----- -0.127 RESID 9 (E): ----- -0.062 ----- ----- ----- -0.365 RESID 10 (A): ----- -0.105 ----- ----- ----- -0.025 RESID 11 (K): ----- -0.514 ----- ----- ----- 0.072 RESID 12 (G): ----- ----- ----- ----- ----- 0.272 RESID 13 (I): ----- 0.251 ----- ----- ----- -0.053 RESID 14 (A): ----- -0.025 ----- ----- ----- -0.354 RESID 15 (V): ----- -0.346 ----- ----- ----- 0.353 RESID 16 (N): ----- -0.001 ----- ----- ----- -0.428 RESID 17 (H): ----- 0.123 ----- ----- ----- -0.241 RESID 18 (S): ----- -0.237 ----- ----- ----- -0.299 RESID 19 (A): ----- -0.080 ----- ----- ----- 0.720 RESID 20 (C): ----- 0.355 ----- ----- ----- 0.035 RESID 21 (A): ----- -0.400 ----- ----- ----- -0.090 RESID 22 (L): ----- 0.035 ----- ----- ----- 0.569 RESID 23 (H): ----- 0.122 ----- ----- ----- -0.352 RESID 24 (C): ----- 0.141 ----- ----- ----- 0.230 RESID 25 (I): ----- 0.546 ----- ----- ----- 0.108 RESID 26 (A): ----- 0.189 ----- ----- ----- 0.239 RESID 27 (L): ----- 0.248 ----- ----- ----- -0.712 RESID 28 (R): ----- -0.495 ----- ----- ----- -0.091 RESID 29 (K): ----- 0.261 ----- ----- ----- -0.122 RESID 30 (K): ----- -0.378 ----- ----- ----- 0.206 RESID 31 (G): ----- ----- ----- ----- ----- -0.480 RESID 32 (G): ----- ----- ----- ----- ----- 0.104 RESID 33 (S): ----- -0.388 ----- ----- ----- -0.702 RESID 34 (C): ----- -0.149 ----- ----- ----- 0.450 RESID 35 (Q): ----- 0.016 ----- ----- ----- 0.355 RESID 36 (N): ----- -0.123 ----- ----- ----- 0.372 RESID 37 (G): ----- ----- ----- ----- ----- 0.176 RESID 38 (V): ----- -0.179 ----- ----- ----- 0.058 RESID 39 (C): ----- 0.014 ----- ----- ----- 0.020 RESID 40 (V): ----- -0.414 ----- ----- ----- 0.144 RESID 41 (C): ----- 0.659 ----- ----- ----- 0.342 RESID 42 (R): ----- -0.172 ----- ----- ----- -0.070 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 45 Average Difference: -0.002 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.335 ppm Count: 40 Average Difference: -0.034 +/- 0.338 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.333 0.102 RESID 3 (C): HA 4.564 4.564 4.418 0.146 RESID 3 (C): H 8.413 8.413 8.358 0.055 RESID 4 (D): HA 4.567 4.567 4.584 -0.017 RESID 4 (D): H 8.447 8.447 8.519 -0.072 RESID 5 (V): HA 3.986 3.986 4.301 -0.315 RESID 5 (V): H 8.068 8.068 8.294 -0.226 RESID 6 (L): HA 4.296 4.296 4.804 -0.508 RESID 6 (L): H 8.067 8.067 8.251 -0.184 RESID 7 (S): HA 4.352 4.352 4.453 -0.101 RESID 7 (S): H 8.115 8.115 8.167 -0.052 RESID 8 (F): HA 4.555 4.555 4.667 -0.112 RESID 8 (F): H 8.116 8.116 7.558 0.558 RESID 9 (E): HA 4.217 4.217 4.541 -0.324 RESID 9 (E): H 8.232 8.232 8.915 -0.683 RESID 10 (A): HA 4.285 4.285 4.427 -0.142 RESID 10 (A): H 8.068 8.068 8.141 -0.073 RESID 11 (K): HA 4.277 4.277 4.570 -0.293 RESID 11 (K): H 8.175 8.175 7.982 0.193 RESID 12 (G): H 8.364 8.364 8.125 0.239 RESID 13 (I): HA 4.155 4.155 4.159 -0.004 RESID 13 (I): H 7.857 7.857 7.344 0.513 RESID 14 (A): HA 4.356 4.356 4.278 0.078 RESID 14 (A): H 8.305 8.305 8.434 -0.129 RESID 15 (V): HA 3.992 3.992 4.265 -0.273 RESID 15 (V): H 8.066 8.066 7.970 0.096 RESID 16 (N): HA 4.617 4.617 4.946 -0.329 RESID 16 (N): H 8.327 8.327 8.592 -0.265 RESID 17 (H): HA 4.758 4.758 4.876 -0.118 RESID 17 (H): H 8.355 8.355 8.071 0.284 RESID 18 (S): HA 4.475 4.475 4.659 -0.184 RESID 18 (S): H 8.176 8.176 8.262 -0.086 RESID 19 (A): HA 4.107 4.107 4.398 -0.291 RESID 19 (A): H 8.593 8.593 8.851 -0.258 RESID 20 (C): HA 4.541 4.541 4.084 0.457 RESID 20 (C): H 8.662 8.662 8.665 -0.003 RESID 21 (A): HA 3.691 3.691 3.979 -0.288 RESID 21 (A): H 8.149 8.149 7.504 0.645 RESID 22 (L): HA 3.978 3.978 3.825 0.153 RESID 22 (L): H 8.182 8.182 7.582 0.600 RESID 23 (H): HA 4.396 4.396 4.195 0.201 RESID 23 (H): H 8.110 8.110 8.375 -0.265 RESID 24 (C): HA 4.074 4.074 3.948 0.126 RESID 24 (C): H 8.293 8.293 8.085 0.208 RESID 25 (I): HA 4.097 4.097 3.500 0.597 RESID 25 (I): H 8.599 8.599 8.256 0.343 RESID 26 (A): HA 4.218 4.218 4.012 0.206 RESID 26 (A): H 7.923 7.923 7.803 0.120 RESID 27 (L): HA 4.297 4.297 3.999 0.298 RESID 27 (L): H 7.139 7.139 7.737 -0.598 RESID 28 (R): HA 3.978 3.978 4.449 -0.471 RESID 28 (R): H 8.177 8.177 8.254 -0.077 RESID 29 (K): HA 4.808 4.808 4.905 -0.097 RESID 29 (K): H 7.892 7.892 7.741 0.151 RESID 30 (K): HA 4.225 4.225 4.624 -0.399 RESID 30 (K): H 8.277 8.277 8.037 0.240 RESID 31 (G): H 7.545 7.545 8.081 -0.536 RESID 32 (G): H 8.282 8.282 8.302 -0.020 RESID 33 (S): HA 4.595 4.595 4.785 -0.190 RESID 33 (S): H 8.368 8.368 8.630 -0.262 RESID 34 (C): HA 5.137 5.137 5.376 -0.239 RESID 34 (C): H 9.205 9.205 8.478 0.727 RESID 35 (Q): HA 4.610 4.610 4.645 -0.035 RESID 35 (Q): H 9.368 9.368 8.983 0.385 RESID 36 (N): HA 4.364 4.364 4.371 -0.007 RESID 36 (N): H 9.558 9.558 9.247 0.311 RESID 37 (G): H 8.517 8.517 8.583 -0.066 RESID 38 (V): HA 4.273 4.273 4.402 -0.129 RESID 38 (V): H 7.686 7.686 7.610 0.076 RESID 39 (C): HA 4.797 4.797 4.367 0.430 RESID 39 (C): H 8.665 8.665 8.845 -0.180 RESID 40 (V): HA 4.276 4.276 4.385 -0.109 RESID 40 (V): H 8.947 8.947 8.872 0.075 RESID 41 (C): HA 5.456 5.456 4.736 0.720 RESID 41 (C): H 8.999 8.999 8.671 0.328 RESID 42 (R): HA 4.530 4.530 4.675 -0.145 RESID 42 (R): H 8.489 8.489 8.017 0.472 N HA C CA CB H RESID 3 (C): ----- 0.146 ----- ----- ----- 0.055 RESID 4 (D): ----- -0.017 ----- ----- ----- -0.072 RESID 5 (V): ----- -0.315 ----- ----- ----- -0.226 RESID 6 (L): ----- -0.508 ----- ----- ----- -0.184 RESID 7 (S): ----- -0.101 ----- ----- ----- -0.052 RESID 8 (F): ----- -0.112 ----- ----- ----- 0.558 RESID 9 (E): ----- -0.324 ----- ----- ----- -0.683 RESID 10 (A): ----- -0.142 ----- ----- ----- -0.073 RESID 11 (K): ----- -0.293 ----- ----- ----- 0.193 RESID 12 (G): ----- ----- ----- ----- ----- 0.239 RESID 13 (I): ----- -0.004 ----- ----- ----- 0.513 RESID 14 (A): ----- 0.078 ----- ----- ----- -0.129 RESID 15 (V): ----- -0.273 ----- ----- ----- 0.096 RESID 16 (N): ----- -0.329 ----- ----- ----- -0.265 RESID 17 (H): ----- -0.118 ----- ----- ----- 0.284 RESID 18 (S): ----- -0.184 ----- ----- ----- -0.086 RESID 19 (A): ----- -0.291 ----- ----- ----- -0.258 RESID 20 (C): ----- 0.457 ----- ----- ----- -0.003 RESID 21 (A): ----- -0.288 ----- ----- ----- 0.645 RESID 22 (L): ----- 0.153 ----- ----- ----- 0.600 RESID 23 (H): ----- 0.201 ----- ----- ----- -0.265 RESID 24 (C): ----- 0.126 ----- ----- ----- 0.208 RESID 25 (I): ----- 0.597 ----- ----- ----- 0.343 RESID 26 (A): ----- 0.206 ----- ----- ----- 0.120 RESID 27 (L): ----- 0.298 ----- ----- ----- -0.598 RESID 28 (R): ----- -0.471 ----- ----- ----- -0.077 RESID 29 (K): ----- -0.097 ----- ----- ----- 0.151 RESID 30 (K): ----- -0.399 ----- ----- ----- 0.240 RESID 31 (G): ----- ----- ----- ----- ----- -0.536 RESID 32 (G): ----- ----- ----- ----- ----- -0.020 RESID 33 (S): ----- -0.190 ----- ----- ----- -0.262 RESID 34 (C): ----- -0.239 ----- ----- ----- 0.727 RESID 35 (Q): ----- -0.035 ----- ----- ----- 0.385 RESID 36 (N): ----- -0.007 ----- ----- ----- 0.311 RESID 37 (G): ----- ----- ----- ----- ----- -0.066 RESID 38 (V): ----- -0.129 ----- ----- ----- 0.076 RESID 39 (C): ----- 0.430 ----- ----- ----- -0.180 RESID 40 (V): ----- -0.109 ----- ----- ----- 0.075 RESID 41 (C): ----- 0.720 ----- ----- ----- 0.328 RESID 42 (R): ----- -0.145 ----- ----- ----- 0.472 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 45 Average Difference: 0.042 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 40 Average Difference: -0.065 +/- 0.332 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.545 -0.110 RESID 3 (C): HA 4.564 4.564 4.952 -0.388 RESID 3 (C): H 8.413 8.413 8.693 -0.280 RESID 4 (D): HA 4.567 4.567 4.717 -0.150 RESID 4 (D): H 8.447 8.447 8.468 -0.021 RESID 5 (V): HA 3.986 3.986 3.792 0.194 RESID 5 (V): H 8.068 8.068 7.987 0.081 RESID 6 (L): HA 4.296 4.296 4.251 0.045 RESID 6 (L): H 8.067 8.067 8.135 -0.068 RESID 7 (S): HA 4.352 4.352 4.413 -0.061 RESID 7 (S): H 8.115 8.115 7.494 0.621 RESID 8 (F): HA 4.555 4.555 4.606 -0.051 RESID 8 (F): H 8.116 8.116 7.755 0.361 RESID 9 (E): HA 4.217 4.217 4.336 -0.119 RESID 9 (E): H 8.232 8.232 8.489 -0.257 RESID 10 (A): HA 4.285 4.285 4.402 -0.117 RESID 10 (A): H 8.068 8.068 8.035 0.033 RESID 11 (K): HA 4.277 4.277 4.471 -0.194 RESID 11 (K): H 8.175 8.175 8.457 -0.282 RESID 12 (G): H 8.364 8.364 8.329 0.035 RESID 13 (I): HA 4.155 4.155 4.047 0.108 RESID 13 (I): H 7.857 7.857 7.688 0.169 RESID 14 (A): HA 4.356 4.356 4.013 0.343 RESID 14 (A): H 8.305 8.305 8.435 -0.130 RESID 15 (V): HA 3.992 3.992 4.303 -0.311 RESID 15 (V): H 8.066 8.066 7.917 0.149 RESID 16 (N): HA 4.617 4.617 4.916 -0.299 RESID 16 (N): H 8.327 8.327 8.634 -0.307 RESID 17 (H): HA 4.758 4.758 4.842 -0.084 RESID 17 (H): H 8.355 8.355 9.026 -0.671 RESID 18 (S): HA 4.475 4.475 4.827 -0.352 RESID 18 (S): H 8.176 8.176 7.941 0.235 RESID 19 (A): HA 4.107 4.107 4.037 0.070 RESID 19 (A): H 8.593 8.593 8.721 -0.128 RESID 20 (C): HA 4.541 4.541 4.116 0.425 RESID 20 (C): H 8.662 8.662 8.399 0.263 RESID 21 (A): HA 3.691 3.691 4.036 -0.345 RESID 21 (A): H 8.149 8.149 7.460 0.689 RESID 22 (L): HA 3.978 3.978 3.910 0.068 RESID 22 (L): H 8.182 8.182 7.601 0.581 RESID 23 (H): HA 4.396 4.396 4.227 0.169 RESID 23 (H): H 8.110 8.110 8.149 -0.039 RESID 24 (C): HA 4.074 4.074 3.931 0.143 RESID 24 (C): H 8.293 8.293 8.183 0.110 RESID 25 (I): HA 4.097 4.097 3.544 0.553 RESID 25 (I): H 8.599 8.599 8.251 0.348 RESID 26 (A): HA 4.218 4.218 4.029 0.189 RESID 26 (A): H 7.923 7.923 7.870 0.053 RESID 27 (L): HA 4.297 4.297 4.054 0.243 RESID 27 (L): H 7.139 7.139 7.763 -0.624 RESID 28 (R): HA 3.978 3.978 4.454 -0.476 RESID 28 (R): H 8.177 8.177 8.218 -0.041 RESID 29 (K): HA 4.808 4.808 4.571 0.237 RESID 29 (K): H 7.892 7.892 7.990 -0.098 RESID 30 (K): HA 4.225 4.225 4.611 -0.386 RESID 30 (K): H 8.277 8.277 8.171 0.106 RESID 31 (G): H 7.545 7.545 8.001 -0.456 RESID 32 (G): H 8.282 8.282 8.128 0.154 RESID 33 (S): HA 4.595 4.595 4.683 -0.088 RESID 33 (S): H 8.368 8.368 9.197 -0.829 RESID 34 (C): HA 5.137 5.137 4.777 0.360 RESID 34 (C): H 9.205 9.205 8.662 0.543 RESID 35 (Q): HA 4.610 4.610 4.545 0.065 RESID 35 (Q): H 9.368 9.368 9.082 0.286 RESID 36 (N): HA 4.364 4.364 4.409 -0.045 RESID 36 (N): H 9.558 9.558 9.293 0.265 RESID 37 (G): H 8.517 8.517 8.733 -0.216 RESID 38 (V): HA 4.273 4.273 4.283 -0.010 RESID 38 (V): H 7.686 7.686 7.578 0.108 RESID 39 (C): HA 4.797 4.797 4.222 0.575 RESID 39 (C): H 8.665 8.665 8.756 -0.091 RESID 40 (V): HA 4.276 4.276 4.424 -0.148 RESID 40 (V): H 8.947 8.947 8.702 0.245 RESID 41 (C): HA 5.456 5.456 4.658 0.798 RESID 41 (C): H 8.999 8.999 8.836 0.163 RESID 42 (R): HA 4.530 4.530 4.641 -0.111 RESID 42 (R): H 8.489 8.489 8.454 0.035 N HA C CA CB H RESID 3 (C): ----- -0.388 ----- ----- ----- -0.280 RESID 4 (D): ----- -0.150 ----- ----- ----- -0.021 RESID 5 (V): ----- 0.194 ----- ----- ----- 0.081 RESID 6 (L): ----- 0.045 ----- ----- ----- -0.068 RESID 7 (S): ----- -0.061 ----- ----- ----- 0.621 RESID 8 (F): ----- -0.051 ----- ----- ----- 0.361 RESID 9 (E): ----- -0.119 ----- ----- ----- -0.257 RESID 10 (A): ----- -0.117 ----- ----- ----- 0.033 RESID 11 (K): ----- -0.194 ----- ----- ----- -0.282 RESID 12 (G): ----- ----- ----- ----- ----- 0.035 RESID 13 (I): ----- 0.108 ----- ----- ----- 0.169 RESID 14 (A): ----- 0.343 ----- ----- ----- -0.130 RESID 15 (V): ----- -0.311 ----- ----- ----- 0.149 RESID 16 (N): ----- -0.299 ----- ----- ----- -0.307 RESID 17 (H): ----- -0.084 ----- ----- ----- -0.671 RESID 18 (S): ----- -0.352 ----- ----- ----- 0.235 RESID 19 (A): ----- 0.070 ----- ----- ----- -0.128 RESID 20 (C): ----- 0.425 ----- ----- ----- 0.263 RESID 21 (A): ----- -0.345 ----- ----- ----- 0.689 RESID 22 (L): ----- 0.068 ----- ----- ----- 0.581 RESID 23 (H): ----- 0.169 ----- ----- ----- -0.039 RESID 24 (C): ----- 0.143 ----- ----- ----- 0.110 RESID 25 (I): ----- 0.553 ----- ----- ----- 0.348 RESID 26 (A): ----- 0.189 ----- ----- ----- 0.053 RESID 27 (L): ----- 0.243 ----- ----- ----- -0.624 RESID 28 (R): ----- -0.476 ----- ----- ----- -0.041 RESID 29 (K): ----- 0.237 ----- ----- ----- -0.098 RESID 30 (K): ----- -0.386 ----- ----- ----- 0.106 RESID 31 (G): ----- ----- ----- ----- ----- -0.456 RESID 32 (G): ----- ----- ----- ----- ----- 0.154 RESID 33 (S): ----- -0.088 ----- ----- ----- -0.829 RESID 34 (C): ----- 0.360 ----- ----- ----- 0.543 RESID 35 (Q): ----- 0.065 ----- ----- ----- 0.286 RESID 36 (N): ----- -0.045 ----- ----- ----- 0.265 RESID 37 (G): ----- ----- ----- ----- ----- -0.216 RESID 38 (V): ----- -0.010 ----- ----- ----- 0.108 RESID 39 (C): ----- 0.575 ----- ----- ----- -0.091 RESID 40 (V): ----- -0.148 ----- ----- ----- 0.245 RESID 41 (C): ----- 0.798 ----- ----- ----- 0.163 RESID 42 (R): ----- -0.111 ----- ----- ----- 0.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 45 Average Difference: -0.024 +/- 0.287 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: 0.331 ppm Count: 40 Average Difference: -0.027 +/- 0.334 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.423 0.012 RESID 3 (C): HA 4.564 4.564 4.573 -0.009 RESID 3 (C): H 8.413 8.413 8.466 -0.053 RESID 4 (D): HA 4.567 4.567 4.718 -0.151 RESID 4 (D): H 8.447 8.447 7.928 0.519 RESID 5 (V): HA 3.986 3.986 4.070 -0.084 RESID 5 (V): H 8.068 8.068 8.196 -0.128 RESID 6 (L): HA 4.296 4.296 4.553 -0.257 RESID 6 (L): H 8.067 8.067 7.812 0.255 RESID 7 (S): HA 4.352 4.352 4.546 -0.194 RESID 7 (S): H 8.115 8.115 7.730 0.385 RESID 8 (F): HA 4.555 4.555 4.699 -0.144 RESID 8 (F): H 8.116 8.116 8.012 0.104 RESID 9 (E): HA 4.217 4.217 4.426 -0.209 RESID 9 (E): H 8.232 8.232 8.787 -0.555 RESID 10 (A): HA 4.285 4.285 4.658 -0.373 RESID 10 (A): H 8.068 8.068 8.567 -0.499 RESID 11 (K): HA 4.277 4.277 4.414 -0.137 RESID 11 (K): H 8.175 8.175 8.261 -0.086 RESID 12 (G): H 8.364 8.364 8.889 -0.525 RESID 13 (I): HA 4.155 4.155 4.223 -0.068 RESID 13 (I): H 7.857 7.857 7.704 0.153 RESID 14 (A): HA 4.356 4.356 4.477 -0.121 RESID 14 (A): H 8.305 8.305 7.861 0.444 RESID 15 (V): HA 3.992 3.992 4.280 -0.288 RESID 15 (V): H 8.066 8.066 8.316 -0.250 RESID 16 (N): HA 4.617 4.617 4.958 -0.341 RESID 16 (N): H 8.327 8.327 8.592 -0.265 RESID 17 (H): HA 4.758 4.758 4.679 0.079 RESID 17 (H): H 8.355 8.355 8.741 -0.386 RESID 18 (S): HA 4.475 4.475 4.821 -0.346 RESID 18 (S): H 8.176 8.176 8.042 0.134 RESID 19 (A): HA 4.107 4.107 4.041 0.066 RESID 19 (A): H 8.593 8.593 8.668 -0.075 RESID 20 (C): HA 4.541 4.541 4.105 0.436 RESID 20 (C): H 8.662 8.662 8.558 0.104 RESID 21 (A): HA 3.691 3.691 3.935 -0.244 RESID 21 (A): H 8.149 8.149 8.037 0.112 RESID 22 (L): HA 3.978 3.978 3.900 0.078 RESID 22 (L): H 8.182 8.182 7.591 0.591 RESID 23 (H): HA 4.396 4.396 4.189 0.207 RESID 23 (H): H 8.110 8.110 8.410 -0.300 RESID 24 (C): HA 4.074 4.074 3.869 0.205 RESID 24 (C): H 8.293 8.293 8.034 0.259 RESID 25 (I): HA 4.097 4.097 3.518 0.579 RESID 25 (I): H 8.599 8.599 8.302 0.297 RESID 26 (A): HA 4.218 4.218 4.028 0.190 RESID 26 (A): H 7.923 7.923 7.918 0.005 RESID 27 (L): HA 4.297 4.297 4.009 0.288 RESID 27 (L): H 7.139 7.139 7.760 -0.621 RESID 28 (R): HA 3.978 3.978 4.468 -0.490 RESID 28 (R): H 8.177 8.177 8.223 -0.046 RESID 29 (K): HA 4.808 4.808 4.713 0.095 RESID 29 (K): H 7.892 7.892 7.780 0.112 RESID 30 (K): HA 4.225 4.225 4.547 -0.322 RESID 30 (K): H 8.277 8.277 8.013 0.264 RESID 31 (G): H 7.545 7.545 7.991 -0.446 RESID 32 (G): H 8.282 8.282 8.153 0.129 RESID 33 (S): HA 4.595 4.595 4.914 -0.319 RESID 33 (S): H 8.368 8.368 9.126 -0.758 RESID 34 (C): HA 5.137 5.137 5.226 -0.089 RESID 34 (C): H 9.205 9.205 8.718 0.487 RESID 35 (Q): HA 4.610 4.610 4.464 0.146 RESID 35 (Q): H 9.368 9.368 8.910 0.458 RESID 36 (N): HA 4.364 4.364 4.435 -0.071 RESID 36 (N): H 9.558 9.558 9.192 0.366 RESID 37 (G): H 8.517 8.517 8.525 -0.008 RESID 38 (V): HA 4.273 4.273 4.410 -0.137 RESID 38 (V): H 7.686 7.686 7.695 -0.009 RESID 39 (C): HA 4.797 4.797 4.579 0.218 RESID 39 (C): H 8.665 8.665 8.737 -0.072 RESID 40 (V): HA 4.276 4.276 4.647 -0.371 RESID 40 (V): H 8.947 8.947 9.052 -0.105 RESID 41 (C): HA 5.456 5.456 4.818 0.638 RESID 41 (C): H 8.999 8.999 8.742 0.257 RESID 42 (R): HA 4.530 4.530 4.600 -0.070 RESID 42 (R): H 8.489 8.489 8.105 0.384 N HA C CA CB H RESID 3 (C): ----- -0.009 ----- ----- ----- -0.053 RESID 4 (D): ----- -0.151 ----- ----- ----- 0.519 RESID 5 (V): ----- -0.084 ----- ----- ----- -0.128 RESID 6 (L): ----- -0.257 ----- ----- ----- 0.255 RESID 7 (S): ----- -0.194 ----- ----- ----- 0.385 RESID 8 (F): ----- -0.144 ----- ----- ----- 0.104 RESID 9 (E): ----- -0.209 ----- ----- ----- -0.555 RESID 10 (A): ----- -0.373 ----- ----- ----- -0.499 RESID 11 (K): ----- -0.137 ----- ----- ----- -0.086 RESID 12 (G): ----- ----- ----- ----- ----- -0.525 RESID 13 (I): ----- -0.068 ----- ----- ----- 0.153 RESID 14 (A): ----- -0.121 ----- ----- ----- 0.444 RESID 15 (V): ----- -0.288 ----- ----- ----- -0.250 RESID 16 (N): ----- -0.341 ----- ----- ----- -0.265 RESID 17 (H): ----- 0.079 ----- ----- ----- -0.386 RESID 18 (S): ----- -0.346 ----- ----- ----- 0.134 RESID 19 (A): ----- 0.066 ----- ----- ----- -0.075 RESID 20 (C): ----- 0.436 ----- ----- ----- 0.104 RESID 21 (A): ----- -0.244 ----- ----- ----- 0.112 RESID 22 (L): ----- 0.078 ----- ----- ----- 0.591 RESID 23 (H): ----- 0.207 ----- ----- ----- -0.300 RESID 24 (C): ----- 0.205 ----- ----- ----- 0.259 RESID 25 (I): ----- 0.579 ----- ----- ----- 0.297 RESID 26 (A): ----- 0.190 ----- ----- ----- 0.005 RESID 27 (L): ----- 0.288 ----- ----- ----- -0.621 RESID 28 (R): ----- -0.490 ----- ----- ----- -0.046 RESID 29 (K): ----- 0.095 ----- ----- ----- 0.112 RESID 30 (K): ----- -0.322 ----- ----- ----- 0.264 RESID 31 (G): ----- ----- ----- ----- ----- -0.446 RESID 32 (G): ----- ----- ----- ----- ----- 0.129 RESID 33 (S): ----- -0.319 ----- ----- ----- -0.758 RESID 34 (C): ----- -0.089 ----- ----- ----- 0.487 RESID 35 (Q): ----- 0.146 ----- ----- ----- 0.458 RESID 36 (N): ----- -0.071 ----- ----- ----- 0.366 RESID 37 (G): ----- ----- ----- ----- ----- -0.008 RESID 38 (V): ----- -0.137 ----- ----- ----- -0.009 RESID 39 (C): ----- 0.218 ----- ----- ----- -0.072 RESID 40 (V): ----- -0.371 ----- ----- ----- -0.105 RESID 41 (C): ----- 0.638 ----- ----- ----- 0.257 RESID 42 (R): ----- -0.070 ----- ----- ----- 0.384 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 45 Average Difference: 0.036 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 40 Average Difference: -0.016 +/- 0.342 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.972 -0.537 RESID 3 (C): HA 4.564 4.564 4.320 0.244 RESID 3 (C): H 8.413 8.413 8.050 0.363 RESID 4 (D): HA 4.567 4.567 4.554 0.013 RESID 4 (D): H 8.447 8.447 8.201 0.246 RESID 5 (V): HA 3.986 3.986 4.426 -0.440 RESID 5 (V): H 8.068 8.068 8.047 0.021 RESID 6 (L): HA 4.296 4.296 4.448 -0.152 RESID 6 (L): H 8.067 8.067 7.652 0.415 RESID 7 (S): HA 4.352 4.352 4.614 -0.262 RESID 7 (S): H 8.115 8.115 8.598 -0.483 RESID 8 (F): HA 4.555 4.555 4.210 0.345 RESID 8 (F): H 8.116 8.116 8.680 -0.564 RESID 9 (E): HA 4.217 4.217 4.592 -0.375 RESID 9 (E): H 8.232 8.232 8.150 0.082 RESID 10 (A): HA 4.285 4.285 4.515 -0.230 RESID 10 (A): H 8.068 8.068 8.267 -0.199 RESID 11 (K): HA 4.277 4.277 4.381 -0.104 RESID 11 (K): H 8.175 8.175 7.717 0.458 RESID 12 (G): H 8.364 8.364 8.704 -0.340 RESID 13 (I): HA 4.155 4.155 4.014 0.141 RESID 13 (I): H 7.857 7.857 7.888 -0.031 RESID 14 (A): HA 4.356 4.356 4.350 0.006 RESID 14 (A): H 8.305 8.305 8.071 0.234 RESID 15 (V): HA 3.992 3.992 4.097 -0.105 RESID 15 (V): H 8.066 8.066 7.681 0.385 RESID 16 (N): HA 4.617 4.617 4.467 0.150 RESID 16 (N): H 8.327 8.327 8.629 -0.302 RESID 17 (H): HA 4.758 4.758 4.770 -0.012 RESID 17 (H): H 8.355 8.355 8.632 -0.277 RESID 18 (S): HA 4.475 4.475 4.813 -0.338 RESID 18 (S): H 8.176 8.176 8.220 -0.044 RESID 19 (A): HA 4.107 4.107 4.057 0.050 RESID 19 (A): H 8.593 8.593 8.534 0.059 RESID 20 (C): HA 4.541 4.541 4.092 0.449 RESID 20 (C): H 8.662 8.662 8.465 0.197 RESID 21 (A): HA 3.691 3.691 4.021 -0.330 RESID 21 (A): H 8.149 8.149 7.314 0.835 RESID 22 (L): HA 3.978 3.978 3.918 0.060 RESID 22 (L): H 8.182 8.182 7.722 0.460 RESID 23 (H): HA 4.396 4.396 4.226 0.170 RESID 23 (H): H 8.110 8.110 8.396 -0.286 RESID 24 (C): HA 4.074 4.074 3.903 0.171 RESID 24 (C): H 8.293 8.293 8.128 0.165 RESID 25 (I): HA 4.097 4.097 3.512 0.585 RESID 25 (I): H 8.599 8.599 8.222 0.377 RESID 26 (A): HA 4.218 4.218 4.016 0.203 RESID 26 (A): H 7.923 7.923 7.807 0.116 RESID 27 (L): HA 4.297 4.297 3.994 0.303 RESID 27 (L): H 7.139 7.139 7.780 -0.641 RESID 28 (R): HA 3.978 3.978 4.403 -0.425 RESID 28 (R): H 8.177 8.177 8.131 0.046 RESID 29 (K): HA 4.808 4.808 4.821 -0.013 RESID 29 (K): H 7.892 7.892 7.768 0.124 RESID 30 (K): HA 4.225 4.225 4.647 -0.422 RESID 30 (K): H 8.277 8.277 8.108 0.169 RESID 31 (G): H 7.545 7.545 8.007 -0.462 RESID 32 (G): H 8.282 8.282 8.185 0.097 RESID 33 (S): HA 4.595 4.595 4.929 -0.334 RESID 33 (S): H 8.368 8.368 9.128 -0.760 RESID 34 (C): HA 5.137 5.137 5.453 -0.316 RESID 34 (C): H 9.205 9.205 8.653 0.552 RESID 35 (Q): HA 4.610 4.610 4.597 0.013 RESID 35 (Q): H 9.368 9.368 8.964 0.404 RESID 36 (N): HA 4.364 4.364 4.412 -0.048 RESID 36 (N): H 9.558 9.558 8.988 0.570 RESID 37 (G): H 8.517 8.517 8.539 -0.022 RESID 38 (V): HA 4.273 4.273 4.452 -0.179 RESID 38 (V): H 7.686 7.686 7.641 0.045 RESID 39 (C): HA 4.797 4.797 4.722 0.075 RESID 39 (C): H 8.665 8.665 8.669 -0.004 RESID 40 (V): HA 4.276 4.276 4.491 -0.215 RESID 40 (V): H 8.947 8.947 8.816 0.131 RESID 41 (C): HA 5.456 5.456 4.642 0.814 RESID 41 (C): H 8.999 8.999 8.784 0.215 RESID 42 (R): HA 4.530 4.530 4.572 -0.042 RESID 42 (R): H 8.489 8.489 8.524 -0.035 N HA C CA CB H RESID 3 (C): ----- 0.244 ----- ----- ----- 0.363 RESID 4 (D): ----- 0.013 ----- ----- ----- 0.246 RESID 5 (V): ----- -0.440 ----- ----- ----- 0.021 RESID 6 (L): ----- -0.152 ----- ----- ----- 0.415 RESID 7 (S): ----- -0.262 ----- ----- ----- -0.483 RESID 8 (F): ----- 0.345 ----- ----- ----- -0.564 RESID 9 (E): ----- -0.375 ----- ----- ----- 0.082 RESID 10 (A): ----- -0.230 ----- ----- ----- -0.199 RESID 11 (K): ----- -0.104 ----- ----- ----- 0.458 RESID 12 (G): ----- ----- ----- ----- ----- -0.340 RESID 13 (I): ----- 0.141 ----- ----- ----- -0.031 RESID 14 (A): ----- 0.006 ----- ----- ----- 0.234 RESID 15 (V): ----- -0.105 ----- ----- ----- 0.385 RESID 16 (N): ----- 0.150 ----- ----- ----- -0.302 RESID 17 (H): ----- -0.012 ----- ----- ----- -0.277 RESID 18 (S): ----- -0.338 ----- ----- ----- -0.044 RESID 19 (A): ----- 0.050 ----- ----- ----- 0.059 RESID 20 (C): ----- 0.449 ----- ----- ----- 0.197 RESID 21 (A): ----- -0.330 ----- ----- ----- 0.835 RESID 22 (L): ----- 0.060 ----- ----- ----- 0.460 RESID 23 (H): ----- 0.170 ----- ----- ----- -0.286 RESID 24 (C): ----- 0.171 ----- ----- ----- 0.165 RESID 25 (I): ----- 0.585 ----- ----- ----- 0.377 RESID 26 (A): ----- 0.203 ----- ----- ----- 0.116 RESID 27 (L): ----- 0.303 ----- ----- ----- -0.641 RESID 28 (R): ----- -0.425 ----- ----- ----- 0.046 RESID 29 (K): ----- -0.013 ----- ----- ----- 0.124 RESID 30 (K): ----- -0.422 ----- ----- ----- 0.169 RESID 31 (G): ----- ----- ----- ----- ----- -0.462 RESID 32 (G): ----- ----- ----- ----- ----- 0.097 RESID 33 (S): ----- -0.334 ----- ----- ----- -0.760 RESID 34 (C): ----- -0.316 ----- ----- ----- 0.552 RESID 35 (Q): ----- 0.013 ----- ----- ----- 0.404 RESID 36 (N): ----- -0.048 ----- ----- ----- 0.570 RESID 37 (G): ----- ----- ----- ----- ----- -0.022 RESID 38 (V): ----- -0.179 ----- ----- ----- 0.045 RESID 39 (C): ----- 0.075 ----- ----- ----- -0.004 RESID 40 (V): ----- -0.215 ----- ----- ----- 0.131 RESID 41 (C): ----- 0.814 ----- ----- ----- 0.215 RESID 42 (R): ----- -0.042 ----- ----- ----- -0.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 45 Average Difference: 0.012 +/- 0.309 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: 0.353 ppm Count: 40 Average Difference: -0.058 +/- 0.353 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.482 -0.047 RESID 3 (C): HA 4.564 4.564 4.771 -0.207 RESID 3 (C): H 8.413 8.413 8.653 -0.240 RESID 4 (D): HA 4.567 4.567 4.405 0.162 RESID 4 (D): H 8.447 8.447 7.855 0.592 RESID 5 (V): HA 3.986 3.986 3.896 0.090 RESID 5 (V): H 8.068 8.068 7.958 0.110 RESID 6 (L): HA 4.296 4.296 4.812 -0.516 RESID 6 (L): H 8.067 8.067 8.156 -0.089 RESID 7 (S): HA 4.352 4.352 4.459 -0.107 RESID 7 (S): H 8.115 8.115 7.856 0.259 RESID 8 (F): HA 4.555 4.555 4.751 -0.196 RESID 8 (F): H 8.116 8.116 8.553 -0.437 RESID 9 (E): HA 4.217 4.217 4.534 -0.317 RESID 9 (E): H 8.232 8.232 8.332 -0.100 RESID 10 (A): HA 4.285 4.285 4.693 -0.408 RESID 10 (A): H 8.068 8.068 8.563 -0.495 RESID 11 (K): HA 4.277 4.277 4.557 -0.280 RESID 11 (K): H 8.175 8.175 8.410 -0.235 RESID 12 (G): H 8.364 8.364 8.484 -0.120 RESID 13 (I): HA 4.155 4.155 4.367 -0.212 RESID 13 (I): H 7.857 7.857 7.887 -0.030 RESID 14 (A): HA 4.356 4.356 4.322 0.034 RESID 14 (A): H 8.305 8.305 7.468 0.837 RESID 15 (V): HA 3.992 3.992 4.171 -0.179 RESID 15 (V): H 8.066 8.066 8.324 -0.258 RESID 16 (N): HA 4.617 4.617 4.828 -0.211 RESID 16 (N): H 8.327 8.327 8.429 -0.102 RESID 17 (H): HA 4.758 4.758 4.721 0.037 RESID 17 (H): H 8.355 8.355 8.619 -0.264 RESID 18 (S): HA 4.475 4.475 4.781 -0.306 RESID 18 (S): H 8.176 8.176 8.418 -0.242 RESID 19 (A): HA 4.107 4.107 4.186 -0.079 RESID 19 (A): H 8.593 8.593 8.980 -0.387 RESID 20 (C): HA 4.541 4.541 4.120 0.421 RESID 20 (C): H 8.662 8.662 8.730 -0.068 RESID 21 (A): HA 3.691 3.691 4.001 -0.310 RESID 21 (A): H 8.149 8.149 7.463 0.686 RESID 22 (L): HA 3.978 3.978 3.917 0.061 RESID 22 (L): H 8.182 8.182 7.504 0.678 RESID 23 (H): HA 4.396 4.396 4.234 0.162 RESID 23 (H): H 8.110 8.110 8.500 -0.390 RESID 24 (C): HA 4.074 4.074 3.923 0.151 RESID 24 (C): H 8.293 8.293 8.045 0.248 RESID 25 (I): HA 4.097 4.097 3.522 0.575 RESID 25 (I): H 8.599 8.599 8.199 0.400 RESID 26 (A): HA 4.218 4.218 4.021 0.197 RESID 26 (A): H 7.923 7.923 7.812 0.111 RESID 27 (L): HA 4.297 4.297 4.001 0.296 RESID 27 (L): H 7.139 7.139 7.804 -0.665 RESID 28 (R): HA 3.978 3.978 4.444 -0.466 RESID 28 (R): H 8.177 8.177 8.210 -0.033 RESID 29 (K): HA 4.808 4.808 4.559 0.249 RESID 29 (K): H 7.892 7.892 7.770 0.122 RESID 30 (K): HA 4.225 4.225 4.584 -0.359 RESID 30 (K): H 8.277 8.277 8.209 0.068 RESID 31 (G): H 7.545 7.545 8.001 -0.456 RESID 32 (G): H 8.282 8.282 8.152 0.130 RESID 33 (S): HA 4.595 4.595 4.854 -0.259 RESID 33 (S): H 8.368 8.368 8.740 -0.372 RESID 34 (C): HA 5.137 5.137 5.257 -0.120 RESID 34 (C): H 9.205 9.205 8.521 0.684 RESID 35 (Q): HA 4.610 4.610 4.517 0.093 RESID 35 (Q): H 9.368 9.368 8.965 0.403 RESID 36 (N): HA 4.364 4.364 4.431 -0.067 RESID 36 (N): H 9.558 9.558 9.312 0.246 RESID 37 (G): H 8.517 8.517 8.534 -0.017 RESID 38 (V): HA 4.273 4.273 4.359 -0.086 RESID 38 (V): H 7.686 7.686 7.520 0.166 RESID 39 (C): HA 4.797 4.797 4.454 0.343 RESID 39 (C): H 8.665 8.665 8.851 -0.185 RESID 40 (V): HA 4.276 4.276 4.653 -0.377 RESID 40 (V): H 8.947 8.947 8.753 0.194 RESID 41 (C): HA 5.456 5.456 4.565 0.891 RESID 41 (C): H 8.999 8.999 8.872 0.127 RESID 42 (R): HA 4.530 4.530 4.693 -0.163 RESID 42 (R): H 8.489 8.489 8.341 0.148 N HA C CA CB H RESID 3 (C): ----- -0.207 ----- ----- ----- -0.240 RESID 4 (D): ----- 0.162 ----- ----- ----- 0.592 RESID 5 (V): ----- 0.090 ----- ----- ----- 0.110 RESID 6 (L): ----- -0.516 ----- ----- ----- -0.089 RESID 7 (S): ----- -0.107 ----- ----- ----- 0.259 RESID 8 (F): ----- -0.196 ----- ----- ----- -0.437 RESID 9 (E): ----- -0.317 ----- ----- ----- -0.100 RESID 10 (A): ----- -0.408 ----- ----- ----- -0.495 RESID 11 (K): ----- -0.280 ----- ----- ----- -0.235 RESID 12 (G): ----- ----- ----- ----- ----- -0.120 RESID 13 (I): ----- -0.212 ----- ----- ----- -0.030 RESID 14 (A): ----- 0.034 ----- ----- ----- 0.837 RESID 15 (V): ----- -0.179 ----- ----- ----- -0.258 RESID 16 (N): ----- -0.211 ----- ----- ----- -0.102 RESID 17 (H): ----- 0.037 ----- ----- ----- -0.264 RESID 18 (S): ----- -0.306 ----- ----- ----- -0.242 RESID 19 (A): ----- -0.079 ----- ----- ----- -0.387 RESID 20 (C): ----- 0.421 ----- ----- ----- -0.068 RESID 21 (A): ----- -0.310 ----- ----- ----- 0.686 RESID 22 (L): ----- 0.061 ----- ----- ----- 0.678 RESID 23 (H): ----- 0.162 ----- ----- ----- -0.390 RESID 24 (C): ----- 0.151 ----- ----- ----- 0.248 RESID 25 (I): ----- 0.575 ----- ----- ----- 0.400 RESID 26 (A): ----- 0.197 ----- ----- ----- 0.111 RESID 27 (L): ----- 0.296 ----- ----- ----- -0.665 RESID 28 (R): ----- -0.466 ----- ----- ----- -0.033 RESID 29 (K): ----- 0.249 ----- ----- ----- 0.122 RESID 30 (K): ----- -0.359 ----- ----- ----- 0.068 RESID 31 (G): ----- ----- ----- ----- ----- -0.456 RESID 32 (G): ----- ----- ----- ----- ----- 0.130 RESID 33 (S): ----- -0.259 ----- ----- ----- -0.372 RESID 34 (C): ----- -0.120 ----- ----- ----- 0.684 RESID 35 (Q): ----- 0.093 ----- ----- ----- 0.403 RESID 36 (N): ----- -0.067 ----- ----- ----- 0.246 RESID 37 (G): ----- ----- ----- ----- ----- -0.017 RESID 38 (V): ----- -0.086 ----- ----- ----- 0.166 RESID 39 (C): ----- 0.343 ----- ----- ----- -0.185 RESID 40 (V): ----- -0.377 ----- ----- ----- 0.194 RESID 41 (C): ----- 0.891 ----- ----- ----- 0.127 RESID 42 (R): ----- -0.163 ----- ----- ----- 0.148 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 45 Average Difference: 0.049 +/- 0.309 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: 0.355 ppm Count: 40 Average Difference: -0.026 +/- 0.359 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.374 0.061 RESID 3 (C): HA 4.564 4.564 4.597 -0.033 RESID 3 (C): H 8.413 8.413 8.382 0.031 RESID 4 (D): HA 4.567 4.567 4.441 0.126 RESID 4 (D): H 8.447 8.447 8.401 0.046 RESID 5 (V): HA 3.986 3.986 3.924 0.062 RESID 5 (V): H 8.068 8.068 7.976 0.092 RESID 6 (L): HA 4.296 4.296 4.249 0.047 RESID 6 (L): H 8.067 8.067 7.573 0.494 RESID 7 (S): HA 4.352 4.352 4.413 -0.061 RESID 7 (S): H 8.115 8.115 7.534 0.581 RESID 8 (F): HA 4.555 4.555 4.596 -0.042 RESID 8 (F): H 8.116 8.116 8.753 -0.637 RESID 9 (E): HA 4.217 4.217 4.391 -0.174 RESID 9 (E): H 8.232 8.232 8.227 0.005 RESID 10 (A): HA 4.285 4.285 4.088 0.197 RESID 10 (A): H 8.068 8.068 8.159 -0.092 RESID 11 (K): HA 4.277 4.277 4.232 0.045 RESID 11 (K): H 8.175 8.175 8.154 0.021 RESID 12 (G): H 8.364 8.364 8.648 -0.284 RESID 13 (I): HA 4.155 4.155 4.264 -0.109 RESID 13 (I): H 7.857 7.857 7.830 0.027 RESID 14 (A): HA 4.356 4.356 4.452 -0.096 RESID 14 (A): H 8.305 8.305 8.424 -0.119 RESID 15 (V): HA 3.992 3.992 4.197 -0.205 RESID 15 (V): H 8.066 8.066 8.176 -0.110 RESID 16 (N): HA 4.617 4.617 4.719 -0.102 RESID 16 (N): H 8.327 8.327 8.314 0.013 RESID 17 (H): HA 4.758 4.758 4.759 -0.001 RESID 17 (H): H 8.355 8.355 8.048 0.307 RESID 18 (S): HA 4.475 4.475 4.706 -0.231 RESID 18 (S): H 8.176 8.176 7.443 0.733 RESID 19 (A): HA 4.107 4.107 4.241 -0.134 RESID 19 (A): H 8.593 8.593 8.601 -0.008 RESID 20 (C): HA 4.541 4.541 4.203 0.338 RESID 20 (C): H 8.662 8.662 8.405 0.257 RESID 21 (A): HA 3.691 3.691 4.066 -0.375 RESID 21 (A): H 8.149 8.149 8.089 0.060 RESID 22 (L): HA 3.978 3.978 3.918 0.060 RESID 22 (L): H 8.182 8.182 7.496 0.686 RESID 23 (H): HA 4.396 4.396 4.244 0.152 RESID 23 (H): H 8.110 8.110 8.416 -0.306 RESID 24 (C): HA 4.074 4.074 3.908 0.166 RESID 24 (C): H 8.293 8.293 8.168 0.125 RESID 25 (I): HA 4.097 4.097 3.521 0.576 RESID 25 (I): H 8.599 8.599 8.379 0.220 RESID 26 (A): HA 4.218 4.218 4.032 0.186 RESID 26 (A): H 7.923 7.923 7.863 0.060 RESID 27 (L): HA 4.297 4.297 4.088 0.209 RESID 27 (L): H 7.139 7.139 7.728 -0.589 RESID 28 (R): HA 3.978 3.978 4.441 -0.463 RESID 28 (R): H 8.177 8.177 8.202 -0.025 RESID 29 (K): HA 4.808 4.808 4.516 0.292 RESID 29 (K): H 7.892 7.892 8.127 -0.235 RESID 30 (K): HA 4.225 4.225 4.673 -0.448 RESID 30 (K): H 8.277 8.277 7.981 0.296 RESID 31 (G): H 7.545 7.545 8.104 -0.559 RESID 32 (G): H 8.282 8.282 8.067 0.215 RESID 33 (S): HA 4.595 4.595 4.794 -0.199 RESID 33 (S): H 8.368 8.368 9.153 -0.785 RESID 34 (C): HA 5.137 5.137 5.414 -0.277 RESID 34 (C): H 9.205 9.205 8.680 0.525 RESID 35 (Q): HA 4.610 4.610 4.557 0.053 RESID 35 (Q): H 9.368 9.368 9.022 0.346 RESID 36 (N): HA 4.364 4.364 4.411 -0.047 RESID 36 (N): H 9.558 9.558 9.342 0.216 RESID 37 (G): H 8.517 8.517 8.340 0.177 RESID 38 (V): HA 4.273 4.273 4.352 -0.079 RESID 38 (V): H 7.686 7.686 7.632 0.054 RESID 39 (C): HA 4.797 4.797 4.468 0.329 RESID 39 (C): H 8.665 8.665 8.938 -0.273 RESID 40 (V): HA 4.276 4.276 4.472 -0.196 RESID 40 (V): H 8.947 8.947 8.837 0.110 RESID 41 (C): HA 5.456 5.456 4.654 0.802 RESID 41 (C): H 8.999 8.999 8.746 0.253 RESID 42 (R): HA 4.530 4.530 4.583 -0.053 RESID 42 (R): H 8.489 8.489 8.730 -0.241 N HA C CA CB H RESID 3 (C): ----- -0.033 ----- ----- ----- 0.031 RESID 4 (D): ----- 0.126 ----- ----- ----- 0.046 RESID 5 (V): ----- 0.062 ----- ----- ----- 0.092 RESID 6 (L): ----- 0.047 ----- ----- ----- 0.494 RESID 7 (S): ----- -0.061 ----- ----- ----- 0.581 RESID 8 (F): ----- -0.042 ----- ----- ----- -0.637 RESID 9 (E): ----- -0.174 ----- ----- ----- 0.005 RESID 10 (A): ----- 0.197 ----- ----- ----- -0.092 RESID 11 (K): ----- 0.045 ----- ----- ----- 0.021 RESID 12 (G): ----- ----- ----- ----- ----- -0.284 RESID 13 (I): ----- -0.109 ----- ----- ----- 0.027 RESID 14 (A): ----- -0.096 ----- ----- ----- -0.119 RESID 15 (V): ----- -0.205 ----- ----- ----- -0.110 RESID 16 (N): ----- -0.102 ----- ----- ----- 0.013 RESID 17 (H): ----- -0.001 ----- ----- ----- 0.307 RESID 18 (S): ----- -0.231 ----- ----- ----- 0.733 RESID 19 (A): ----- -0.134 ----- ----- ----- -0.008 RESID 20 (C): ----- 0.338 ----- ----- ----- 0.257 RESID 21 (A): ----- -0.375 ----- ----- ----- 0.060 RESID 22 (L): ----- 0.060 ----- ----- ----- 0.686 RESID 23 (H): ----- 0.152 ----- ----- ----- -0.306 RESID 24 (C): ----- 0.166 ----- ----- ----- 0.125 RESID 25 (I): ----- 0.576 ----- ----- ----- 0.220 RESID 26 (A): ----- 0.186 ----- ----- ----- 0.060 RESID 27 (L): ----- 0.209 ----- ----- ----- -0.589 RESID 28 (R): ----- -0.463 ----- ----- ----- -0.025 RESID 29 (K): ----- 0.292 ----- ----- ----- -0.235 RESID 30 (K): ----- -0.448 ----- ----- ----- 0.296 RESID 31 (G): ----- ----- ----- ----- ----- -0.559 RESID 32 (G): ----- ----- ----- ----- ----- 0.215 RESID 33 (S): ----- -0.199 ----- ----- ----- -0.785 RESID 34 (C): ----- -0.277 ----- ----- ----- 0.525 RESID 35 (Q): ----- 0.053 ----- ----- ----- 0.346 RESID 36 (N): ----- -0.047 ----- ----- ----- 0.216 RESID 37 (G): ----- ----- ----- ----- ----- 0.177 RESID 38 (V): ----- -0.079 ----- ----- ----- 0.054 RESID 39 (C): ----- 0.329 ----- ----- ----- -0.273 RESID 40 (V): ----- -0.196 ----- ----- ----- 0.110 RESID 41 (C): ----- 0.802 ----- ----- ----- 0.253 RESID 42 (R): ----- -0.053 ----- ----- ----- -0.241 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 45 Average Difference: -0.019 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 40 Average Difference: -0.042 +/- 0.341 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.464 -0.029 RESID 3 (C): HA 4.564 4.564 4.596 -0.032 RESID 3 (C): H 8.413 8.413 7.825 0.588 RESID 4 (D): HA 4.567 4.567 4.765 -0.198 RESID 4 (D): H 8.447 8.447 8.087 0.360 RESID 5 (V): HA 3.986 3.986 4.236 -0.250 RESID 5 (V): H 8.068 8.068 8.061 0.007 RESID 6 (L): HA 4.296 4.296 4.245 0.051 RESID 6 (L): H 8.067 8.067 7.845 0.222 RESID 7 (S): HA 4.352 4.352 4.465 -0.113 RESID 7 (S): H 8.115 8.115 8.481 -0.366 RESID 8 (F): HA 4.555 4.555 4.486 0.069 RESID 8 (F): H 8.116 8.116 8.044 0.072 RESID 9 (E): HA 4.217 4.217 3.923 0.294 RESID 9 (E): H 8.232 8.232 8.113 0.119 RESID 10 (A): HA 4.285 4.285 4.487 -0.202 RESID 10 (A): H 8.068 8.068 7.909 0.159 RESID 11 (K): HA 4.277 4.277 4.420 -0.143 RESID 11 (K): H 8.175 8.175 8.479 -0.304 RESID 12 (G): H 8.364 8.364 8.606 -0.242 RESID 13 (I): HA 4.155 4.155 4.152 0.003 RESID 13 (I): H 7.857 7.857 7.758 0.099 RESID 14 (A): HA 4.356 4.356 4.406 -0.050 RESID 14 (A): H 8.305 8.305 8.215 0.090 RESID 15 (V): HA 3.992 3.992 4.333 -0.341 RESID 15 (V): H 8.066 8.066 8.264 -0.198 RESID 16 (N): HA 4.617 4.617 4.957 -0.340 RESID 16 (N): H 8.327 8.327 8.488 -0.161 RESID 17 (H): HA 4.758 4.758 4.542 0.216 RESID 17 (H): H 8.355 8.355 8.582 -0.227 RESID 18 (S): HA 4.475 4.475 4.651 -0.176 RESID 18 (S): H 8.176 8.176 8.490 -0.314 RESID 19 (A): HA 4.107 4.107 4.091 0.016 RESID 19 (A): H 8.593 8.593 9.120 -0.526 RESID 20 (C): HA 4.541 4.541 4.025 0.516 RESID 20 (C): H 8.662 8.662 8.502 0.160 RESID 21 (A): HA 3.691 3.691 3.937 -0.246 RESID 21 (A): H 8.149 8.149 7.684 0.465 RESID 22 (L): HA 3.978 3.978 3.840 0.138 RESID 22 (L): H 8.182 8.182 7.662 0.520 RESID 23 (H): HA 4.396 4.396 4.199 0.197 RESID 23 (H): H 8.110 8.110 8.285 -0.175 RESID 24 (C): HA 4.074 4.074 3.996 0.078 RESID 24 (C): H 8.293 8.293 8.188 0.105 RESID 25 (I): HA 4.097 4.097 3.516 0.581 RESID 25 (I): H 8.599 8.599 8.213 0.386 RESID 26 (A): HA 4.218 4.218 4.009 0.209 RESID 26 (A): H 7.923 7.923 7.933 -0.010 RESID 27 (L): HA 4.297 4.297 4.020 0.277 RESID 27 (L): H 7.139 7.139 7.932 -0.793 RESID 28 (R): HA 3.978 3.978 4.386 -0.408 RESID 28 (R): H 8.177 8.177 8.189 -0.012 RESID 29 (K): HA 4.808 4.808 4.838 -0.030 RESID 29 (K): H 7.892 7.892 7.840 0.052 RESID 30 (K): HA 4.225 4.225 4.605 -0.380 RESID 30 (K): H 8.277 8.277 8.074 0.203 RESID 31 (G): H 7.545 7.545 7.984 -0.439 RESID 32 (G): H 8.282 8.282 8.010 0.272 RESID 33 (S): HA 4.595 4.595 4.836 -0.241 RESID 33 (S): H 8.368 8.368 8.981 -0.613 RESID 34 (C): HA 5.137 5.137 5.262 -0.125 RESID 34 (C): H 9.205 9.205 8.701 0.504 RESID 35 (Q): HA 4.610 4.610 4.490 0.120 RESID 35 (Q): H 9.368 9.368 8.849 0.519 RESID 36 (N): HA 4.364 4.364 4.408 -0.044 RESID 36 (N): H 9.558 9.558 9.076 0.482 RESID 37 (G): H 8.517 8.517 8.258 0.259 RESID 38 (V): HA 4.273 4.273 4.415 -0.142 RESID 38 (V): H 7.686 7.686 7.724 -0.038 RESID 39 (C): HA 4.797 4.797 4.600 0.197 RESID 39 (C): H 8.665 8.665 8.658 0.007 RESID 40 (V): HA 4.276 4.276 4.722 -0.446 RESID 40 (V): H 8.947 8.947 8.870 0.077 RESID 41 (C): HA 5.456 5.456 4.767 0.689 RESID 41 (C): H 8.999 8.999 8.787 0.212 RESID 42 (R): HA 4.530 4.530 4.723 -0.193 RESID 42 (R): H 8.489 8.489 8.668 -0.179 N HA C CA CB H RESID 3 (C): ----- -0.032 ----- ----- ----- 0.588 RESID 4 (D): ----- -0.198 ----- ----- ----- 0.360 RESID 5 (V): ----- -0.250 ----- ----- ----- 0.007 RESID 6 (L): ----- 0.051 ----- ----- ----- 0.222 RESID 7 (S): ----- -0.113 ----- ----- ----- -0.366 RESID 8 (F): ----- 0.069 ----- ----- ----- 0.072 RESID 9 (E): ----- 0.294 ----- ----- ----- 0.119 RESID 10 (A): ----- -0.202 ----- ----- ----- 0.159 RESID 11 (K): ----- -0.143 ----- ----- ----- -0.304 RESID 12 (G): ----- ----- ----- ----- ----- -0.242 RESID 13 (I): ----- 0.003 ----- ----- ----- 0.099 RESID 14 (A): ----- -0.050 ----- ----- ----- 0.090 RESID 15 (V): ----- -0.341 ----- ----- ----- -0.198 RESID 16 (N): ----- -0.340 ----- ----- ----- -0.161 RESID 17 (H): ----- 0.216 ----- ----- ----- -0.227 RESID 18 (S): ----- -0.176 ----- ----- ----- -0.314 RESID 19 (A): ----- 0.016 ----- ----- ----- -0.526 RESID 20 (C): ----- 0.516 ----- ----- ----- 0.160 RESID 21 (A): ----- -0.246 ----- ----- ----- 0.465 RESID 22 (L): ----- 0.138 ----- ----- ----- 0.520 RESID 23 (H): ----- 0.197 ----- ----- ----- -0.175 RESID 24 (C): ----- 0.078 ----- ----- ----- 0.105 RESID 25 (I): ----- 0.581 ----- ----- ----- 0.386 RESID 26 (A): ----- 0.209 ----- ----- ----- -0.010 RESID 27 (L): ----- 0.277 ----- ----- ----- -0.793 RESID 28 (R): ----- -0.408 ----- ----- ----- -0.012 RESID 29 (K): ----- -0.030 ----- ----- ----- 0.052 RESID 30 (K): ----- -0.380 ----- ----- ----- 0.203 RESID 31 (G): ----- ----- ----- ----- ----- -0.439 RESID 32 (G): ----- ----- ----- ----- ----- 0.272 RESID 33 (S): ----- -0.241 ----- ----- ----- -0.613 RESID 34 (C): ----- -0.125 ----- ----- ----- 0.504 RESID 35 (Q): ----- 0.120 ----- ----- ----- 0.519 RESID 36 (N): ----- -0.044 ----- ----- ----- 0.482 RESID 37 (G): ----- ----- ----- ----- ----- 0.259 RESID 38 (V): ----- -0.142 ----- ----- ----- -0.038 RESID 39 (C): ----- 0.197 ----- ----- ----- 0.007 RESID 40 (V): ----- -0.446 ----- ----- ----- 0.077 RESID 41 (C): ----- 0.689 ----- ----- ----- 0.212 RESID 42 (R): ----- -0.193 ----- ----- ----- -0.179 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 45 Average Difference: -0.005 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.328 ppm Count: 40 Average Difference: -0.034 +/- 0.330 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.435 4.435 4.587 -0.152 RESID 3 (C): HA 4.564 4.564 4.799 -0.235 RESID 3 (C): H 8.413 8.413 8.466 -0.053 RESID 4 (D): HA 4.567 4.567 4.814 -0.247 RESID 4 (D): H 8.447 8.447 7.937 0.510 RESID 5 (V): HA 3.986 3.986 4.268 -0.282 RESID 5 (V): H 8.068 8.068 8.669 -0.601 RESID 6 (L): HA 4.296 4.296 4.830 -0.534 RESID 6 (L): H 8.067 8.067 7.431 0.636 RESID 7 (S): HA 4.352 4.352 4.574 -0.222 RESID 7 (S): H 8.115 8.115 8.146 -0.031 RESID 8 (F): HA 4.555 4.555 4.735 -0.180 RESID 8 (F): H 8.116 8.116 7.788 0.328 RESID 9 (E): HA 4.217 4.217 4.383 -0.166 RESID 9 (E): H 8.232 8.232 8.834 -0.602 RESID 10 (A): HA 4.285 4.285 4.462 -0.177 RESID 10 (A): H 8.068 8.068 8.435 -0.367 RESID 11 (K): HA 4.277 4.277 4.450 -0.173 RESID 11 (K): H 8.175 8.175 8.156 0.019 RESID 12 (G): H 8.364 8.364 8.223 0.141 RESID 13 (I): HA 4.155 4.155 4.236 -0.081 RESID 13 (I): H 7.857 7.857 7.945 -0.088 RESID 14 (A): HA 4.356 4.356 4.610 -0.254 RESID 14 (A): H 8.305 8.305 8.395 -0.090 RESID 15 (V): HA 3.992 3.992 4.344 -0.352 RESID 15 (V): H 8.066 8.066 8.144 -0.078 RESID 16 (N): HA 4.617 4.617 4.982 -0.365 RESID 16 (N): H 8.327 8.327 8.767 -0.440 RESID 17 (H): HA 4.758 4.758 4.740 0.018 RESID 17 (H): H 8.355 8.355 8.473 -0.118 RESID 18 (S): HA 4.475 4.475 4.652 -0.177 RESID 18 (S): H 8.176 8.176 7.815 0.361 RESID 19 (A): HA 4.107 4.107 4.183 -0.076 RESID 19 (A): H 8.593 8.593 8.291 0.302 RESID 20 (C): HA 4.541 4.541 4.047 0.494 RESID 20 (C): H 8.662 8.662 8.273 0.389 RESID 21 (A): HA 3.691 3.691 3.980 -0.289 RESID 21 (A): H 8.149 8.149 7.991 0.158 RESID 22 (L): HA 3.978 3.978 3.902 0.076 RESID 22 (L): H 8.182 8.182 7.526 0.656 RESID 23 (H): HA 4.396 4.396 4.215 0.181 RESID 23 (H): H 8.110 8.110 8.242 -0.132 RESID 24 (C): HA 4.074 4.074 3.952 0.122 RESID 24 (C): H 8.293 8.293 8.253 0.040 RESID 25 (I): HA 4.097 4.097 3.592 0.505 RESID 25 (I): H 8.599 8.599 8.268 0.331 RESID 26 (A): HA 4.218 4.218 4.028 0.190 RESID 26 (A): H 7.923 7.923 7.819 0.104 RESID 27 (L): HA 4.297 4.297 4.033 0.264 RESID 27 (L): H 7.139 7.139 7.735 -0.596 RESID 28 (R): HA 3.978 3.978 4.371 -0.393 RESID 28 (R): H 8.177 8.177 8.219 -0.042 RESID 29 (K): HA 4.808 4.808 4.666 0.142 RESID 29 (K): H 7.892 7.892 7.965 -0.073 RESID 30 (K): HA 4.225 4.225 4.673 -0.448 RESID 30 (K): H 8.277 8.277 7.992 0.285 RESID 31 (G): H 7.545 7.545 8.116 -0.571 RESID 32 (G): H 8.282 8.282 8.197 0.085 RESID 33 (S): HA 4.595 4.595 4.823 -0.228 RESID 33 (S): H 8.368 8.368 9.182 -0.814 RESID 34 (C): HA 5.137 5.137 5.053 0.084 RESID 34 (C): H 9.205 9.205 8.708 0.497 RESID 35 (Q): HA 4.610 4.610 4.644 -0.034 RESID 35 (Q): H 9.368 9.368 9.006 0.362 RESID 36 (N): HA 4.364 4.364 4.373 -0.009 RESID 36 (N): H 9.558 9.558 9.347 0.211 RESID 37 (G): H 8.517 8.517 8.485 0.032 RESID 38 (V): HA 4.273 4.273 4.308 -0.035 RESID 38 (V): H 7.686 7.686 7.613 0.073 RESID 39 (C): HA 4.797 4.797 4.659 0.138 RESID 39 (C): H 8.665 8.665 8.826 -0.161 RESID 40 (V): HA 4.276 4.276 4.476 -0.200 RESID 40 (V): H 8.947 8.947 9.144 -0.197 RESID 41 (C): HA 5.456 5.456 4.796 0.660 RESID 41 (C): H 8.999 8.999 8.852 0.147 RESID 42 (R): HA 4.530 4.530 4.671 -0.141 RESID 42 (R): H 8.489 8.489 8.907 -0.418 N HA C CA CB H RESID 3 (C): ----- -0.235 ----- ----- ----- -0.053 RESID 4 (D): ----- -0.247 ----- ----- ----- 0.510 RESID 5 (V): ----- -0.282 ----- ----- ----- -0.601 RESID 6 (L): ----- -0.534 ----- ----- ----- 0.636 RESID 7 (S): ----- -0.222 ----- ----- ----- -0.031 RESID 8 (F): ----- -0.180 ----- ----- ----- 0.328 RESID 9 (E): ----- -0.166 ----- ----- ----- -0.602 RESID 10 (A): ----- -0.177 ----- ----- ----- -0.367 RESID 11 (K): ----- -0.173 ----- ----- ----- 0.019 RESID 12 (G): ----- ----- ----- ----- ----- 0.141 RESID 13 (I): ----- -0.081 ----- ----- ----- -0.088 RESID 14 (A): ----- -0.254 ----- ----- ----- -0.090 RESID 15 (V): ----- -0.352 ----- ----- ----- -0.078 RESID 16 (N): ----- -0.365 ----- ----- ----- -0.440 RESID 17 (H): ----- 0.018 ----- ----- ----- -0.118 RESID 18 (S): ----- -0.177 ----- ----- ----- 0.361 RESID 19 (A): ----- -0.076 ----- ----- ----- 0.302 RESID 20 (C): ----- 0.494 ----- ----- ----- 0.389 RESID 21 (A): ----- -0.289 ----- ----- ----- 0.158 RESID 22 (L): ----- 0.076 ----- ----- ----- 0.656 RESID 23 (H): ----- 0.181 ----- ----- ----- -0.132 RESID 24 (C): ----- 0.122 ----- ----- ----- 0.040 RESID 25 (I): ----- 0.505 ----- ----- ----- 0.331 RESID 26 (A): ----- 0.190 ----- ----- ----- 0.104 RESID 27 (L): ----- 0.264 ----- ----- ----- -0.596 RESID 28 (R): ----- -0.393 ----- ----- ----- -0.042 RESID 29 (K): ----- 0.142 ----- ----- ----- -0.073 RESID 30 (K): ----- -0.448 ----- ----- ----- 0.285 RESID 31 (G): ----- ----- ----- ----- ----- -0.571 RESID 32 (G): ----- ----- ----- ----- ----- 0.085 RESID 33 (S): ----- -0.228 ----- ----- ----- -0.814 RESID 34 (C): ----- 0.084 ----- ----- ----- 0.497 RESID 35 (Q): ----- -0.034 ----- ----- ----- 0.362 RESID 36 (N): ----- -0.009 ----- ----- ----- 0.211 RESID 37 (G): ----- ----- ----- ----- ----- 0.032 RESID 38 (V): ----- -0.035 ----- ----- ----- 0.073 RESID 39 (C): ----- 0.138 ----- ----- ----- -0.161 RESID 40 (V): ----- -0.200 ----- ----- ----- -0.197 RESID 41 (C): ----- 0.660 ----- ----- ----- 0.147 RESID 42 (R): ----- -0.141 ----- ----- ----- -0.418 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 45 Average Difference: 0.048 +/- 0.287 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: 0.353 ppm Count: 40 Average Difference: -0.005 +/- 0.357 ppm