For BMRB entry 19504: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.886 0.202 RESID 2 (W): H 9.010 9.010 8.325 0.685 RESID 3 (L): HA 4.690 4.690 4.761 -0.071 RESID 3 (L): H 9.506 9.506 8.475 1.031 RESID 4 (C): HA 5.805 5.805 4.982 0.823 RESID 4 (C): H 8.997 8.997 8.761 0.236 RESID 5 (I): HA 4.775 4.775 4.598 0.177 RESID 5 (I): H 9.319 9.319 8.423 0.896 RESID 6 (W): HA 4.356 4.356 4.975 -0.619 RESID 6 (W): H 8.606 8.606 8.391 0.215 RESID 7 (L): HA 4.528 4.528 4.475 0.053 RESID 7 (L): H 7.784 7.784 7.787 -0.003 RESID 8 (S): HA 4.275 4.275 4.087 0.188 RESID 8 (S): H 8.678 8.678 7.954 0.724 RESID 9 (D): HA 4.175 4.175 4.199 -0.024 RESID 9 (D): H 9.066 9.066 8.694 0.372 RESID 10 (Q): HA 3.958 3.958 4.051 -0.093 RESID 10 (Q): H 8.689 8.689 8.644 0.045 RESID 11 (T): HA 4.045 4.045 4.340 -0.295 RESID 11 (T): H 8.000 8.000 7.701 0.299 RESID 12 (L): HA 3.832 3.832 4.024 -0.192 RESID 12 (L): H 8.482 8.482 8.025 0.457 RESID 13 (E): HA 4.031 4.031 4.071 -0.040 RESID 13 (E): H 8.242 8.242 8.497 -0.255 RESID 14 (D): HA 4.384 4.384 4.382 0.002 RESID 14 (D): H 8.128 8.128 7.758 0.370 RESID 15 (L): HA 4.018 4.018 4.187 -0.169 RESID 15 (L): H 8.721 8.721 7.687 1.034 RESID 16 (E): HA 3.919 3.919 4.151 -0.232 RESID 16 (E): H 8.468 8.468 8.132 0.336 RESID 17 (K): HA 3.988 3.988 4.121 -0.133 RESID 17 (K): H 8.128 8.128 7.492 0.636 RESID 18 (M): HA 4.115 4.115 4.162 -0.047 RESID 18 (M): H 8.403 8.403 8.078 0.325 RESID 19 (A): HA 3.783 3.783 3.886 -0.103 RESID 19 (A): H 8.719 8.719 8.070 0.649 RESID 20 (R): HA 4.121 4.121 3.976 0.145 RESID 20 (R): H 7.889 7.889 7.806 0.083 RESID 21 (R): HA 4.080 4.080 4.069 0.011 RESID 21 (R): H 7.968 7.968 7.744 0.224 RESID 22 (E): HA 4.389 4.389 4.358 0.031 RESID 22 (E): H 8.035 8.035 8.001 0.034 RESID 23 (G): H 7.912 7.912 8.124 -0.212 RESID 24 (L): HA 4.840 4.840 4.450 0.390 RESID 24 (L): H 8.149 8.149 7.932 0.217 RESID 25 (S): HA 4.563 4.563 4.708 -0.145 RESID 25 (S): H 8.182 8.182 8.164 0.018 RESID 26 (K): HA 3.697 3.697 3.948 -0.251 RESID 26 (K): H 9.270 9.270 8.766 0.504 RESID 27 (S): HA 3.972 3.972 4.386 -0.414 RESID 27 (S): H 8.615 8.615 8.101 0.514 RESID 28 (E): HA 4.169 4.169 4.165 0.004 RESID 28 (E): H 7.969 7.969 8.547 -0.578 RESID 29 (M): HA 4.239 4.239 4.385 -0.146 RESID 29 (M): H 8.768 8.768 8.425 0.343 RESID 30 (I): HA 3.375 3.375 3.768 -0.393 RESID 30 (I): H 7.966 7.966 7.486 0.480 RESID 31 (N): HA 4.236 4.236 4.457 -0.221 RESID 31 (N): H 7.862 7.862 8.530 -0.668 RESID 32 (V): HA 3.708 3.708 3.746 -0.038 RESID 32 (V): H 8.463 8.463 7.479 0.984 RESID 33 (A): HA 3.815 3.815 4.118 -0.303 RESID 33 (A): H 8.285 8.285 7.809 0.476 RESID 34 (L): HA 3.952 3.952 4.281 -0.329 RESID 34 (L): H 8.506 8.506 7.354 1.152 RESID 35 (Q): HA 3.999 3.999 4.097 -0.098 RESID 35 (Q): H 8.340 8.340 7.831 0.509 RESID 36 (H): HA 4.525 4.525 4.725 -0.200 RESID 36 (H): H 7.859 7.859 7.708 0.151 RESID 37 (Y): HA 4.298 4.298 4.317 -0.019 RESID 37 (Y): H 7.655 7.655 7.535 0.120 N HA C CA CB H RESID 3 (L): ----- -0.071 ----- ----- ----- 1.031 RESID 4 (C): ----- 0.823 ----- ----- ----- 0.236 RESID 5 (I): ----- 0.177 ----- ----- ----- 0.896 RESID 6 (W): ----- -0.619 ----- ----- ----- 0.215 RESID 7 (L): ----- 0.053 ----- ----- ----- -0.003 RESID 8 (S): ----- 0.188 ----- ----- ----- 0.724 RESID 9 (D): ----- -0.024 ----- ----- ----- 0.372 RESID 10 (Q): ----- -0.093 ----- ----- ----- 0.045 RESID 11 (T): ----- -0.295 ----- ----- ----- 0.299 RESID 12 (L): ----- -0.192 ----- ----- ----- 0.457 RESID 13 (E): ----- -0.040 ----- ----- ----- -0.255 RESID 14 (D): ----- 0.002 ----- ----- ----- 0.370 RESID 15 (L): ----- -0.169 ----- ----- ----- 1.034 RESID 16 (E): ----- -0.232 ----- ----- ----- 0.336 RESID 17 (K): ----- -0.133 ----- ----- ----- 0.636 RESID 18 (M): ----- -0.047 ----- ----- ----- 0.325 RESID 19 (A): ----- -0.103 ----- ----- ----- 0.649 RESID 20 (R): ----- 0.145 ----- ----- ----- 0.083 RESID 21 (R): ----- 0.011 ----- ----- ----- 0.224 RESID 22 (E): ----- 0.031 ----- ----- ----- 0.034 RESID 23 (G): ----- ----- ----- ----- ----- -0.212 RESID 24 (L): ----- 0.390 ----- ----- ----- 0.217 RESID 25 (S): ----- -0.145 ----- ----- ----- 0.018 RESID 26 (K): ----- -0.251 ----- ----- ----- 0.504 RESID 27 (S): ----- -0.414 ----- ----- ----- 0.514 RESID 28 (E): ----- 0.004 ----- ----- ----- -0.578 RESID 29 (M): ----- -0.146 ----- ----- ----- 0.343 RESID 30 (I): ----- -0.393 ----- ----- ----- 0.480 RESID 31 (N): ----- -0.221 ----- ----- ----- -0.668 RESID 32 (V): ----- -0.038 ----- ----- ----- 0.984 RESID 33 (A): ----- -0.303 ----- ----- ----- 0.476 RESID 34 (L): ----- -0.329 ----- ----- ----- 1.152 RESID 35 (Q): ----- -0.098 ----- ----- ----- 0.509 RESID 36 (H): ----- -0.200 ----- ----- ----- 0.151 RESID 37 (Y): ----- -0.019 ----- ----- ----- 0.120 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 37 Average Difference: 0.046 +/- 0.269 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: 0.536 ppm Count: 36 Average Difference: -0.345 +/- 0.416 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 5.007 0.081 RESID 2 (W): H 9.010 9.010 8.609 0.401 RESID 3 (L): HA 4.690 4.690 4.566 0.124 RESID 3 (L): H 9.506 9.506 8.393 1.113 RESID 4 (C): HA 5.805 5.805 5.143 0.662 RESID 4 (C): H 8.997 8.997 8.435 0.562 RESID 5 (I): HA 4.775 4.775 4.602 0.173 RESID 5 (I): H 9.319 9.319 8.419 0.900 RESID 6 (W): HA 4.356 4.356 4.980 -0.624 RESID 6 (W): H 8.606 8.606 8.411 0.195 RESID 7 (L): HA 4.528 4.528 4.444 0.084 RESID 7 (L): H 7.784 7.784 7.827 -0.043 RESID 8 (S): HA 4.275 4.275 4.087 0.188 RESID 8 (S): H 8.678 8.678 8.201 0.477 RESID 9 (D): HA 4.175 4.175 4.245 -0.070 RESID 9 (D): H 9.066 9.066 8.227 0.839 RESID 10 (Q): HA 3.958 3.958 3.968 -0.010 RESID 10 (Q): H 8.689 8.689 8.778 -0.089 RESID 11 (T): HA 4.045 4.045 4.177 -0.132 RESID 11 (T): H 8.000 8.000 7.711 0.289 RESID 12 (L): HA 3.832 3.832 4.119 -0.287 RESID 12 (L): H 8.482 8.482 7.487 0.995 RESID 13 (E): HA 4.031 4.031 4.137 -0.106 RESID 13 (E): H 8.242 8.242 8.203 0.039 RESID 14 (D): HA 4.384 4.384 4.403 -0.019 RESID 14 (D): H 8.128 8.128 8.443 -0.315 RESID 15 (L): HA 4.018 4.018 4.195 -0.177 RESID 15 (L): H 8.721 8.721 7.568 1.153 RESID 16 (E): HA 3.919 3.919 4.351 -0.432 RESID 16 (E): H 8.468 8.468 7.985 0.483 RESID 17 (K): HA 3.988 3.988 4.157 -0.169 RESID 17 (K): H 8.128 8.128 7.704 0.424 RESID 18 (M): HA 4.115 4.115 4.377 -0.262 RESID 18 (M): H 8.403 8.403 7.621 0.782 RESID 19 (A): HA 3.783 3.783 4.260 -0.477 RESID 19 (A): H 8.719 8.719 7.750 0.969 RESID 20 (R): HA 4.121 4.121 3.977 0.144 RESID 20 (R): H 7.889 7.889 8.005 -0.116 RESID 21 (R): HA 4.080 4.080 4.081 -0.001 RESID 21 (R): H 7.968 7.968 7.736 0.232 RESID 22 (E): HA 4.389 4.389 4.369 0.020 RESID 22 (E): H 8.035 8.035 7.691 0.344 RESID 23 (G): H 7.912 7.912 8.168 -0.256 RESID 24 (L): HA 4.840 4.840 4.400 0.440 RESID 24 (L): H 8.149 8.149 7.818 0.331 RESID 25 (S): HA 4.563 4.563 4.757 -0.194 RESID 25 (S): H 8.182 8.182 8.068 0.114 RESID 26 (K): HA 3.697 3.697 4.048 -0.351 RESID 26 (K): H 9.270 9.270 8.763 0.507 RESID 27 (S): HA 3.972 3.972 4.415 -0.443 RESID 27 (S): H 8.615 8.615 7.716 0.899 RESID 28 (E): HA 4.169 4.169 4.117 0.052 RESID 28 (E): H 7.969 7.969 7.734 0.235 RESID 29 (M): HA 4.239 4.239 4.427 -0.188 RESID 29 (M): H 8.768 8.768 8.079 0.689 RESID 30 (I): HA 3.375 3.375 3.753 -0.378 RESID 30 (I): H 7.966 7.966 7.456 0.510 RESID 31 (N): HA 4.236 4.236 4.450 -0.214 RESID 31 (N): H 7.862 7.862 8.647 -0.785 RESID 32 (V): HA 3.708 3.708 3.772 -0.064 RESID 32 (V): H 8.463 8.463 7.528 0.935 RESID 33 (A): HA 3.815 3.815 4.136 -0.321 RESID 33 (A): H 8.285 8.285 7.719 0.566 RESID 34 (L): HA 3.952 3.952 4.264 -0.312 RESID 34 (L): H 8.506 8.506 7.382 1.124 RESID 35 (Q): HA 3.999 3.999 4.091 -0.092 RESID 35 (Q): H 8.340 8.340 7.892 0.448 RESID 36 (H): HA 4.525 4.525 4.744 -0.219 RESID 36 (H): H 7.859 7.859 7.646 0.213 RESID 37 (Y): HA 4.298 4.298 4.306 -0.008 RESID 37 (Y): H 7.655 7.655 7.522 0.133 N HA C CA CB H RESID 3 (L): ----- 0.124 ----- ----- ----- 1.113 RESID 4 (C): ----- 0.662 ----- ----- ----- 0.562 RESID 5 (I): ----- 0.173 ----- ----- ----- 0.900 RESID 6 (W): ----- -0.624 ----- ----- ----- 0.195 RESID 7 (L): ----- 0.084 ----- ----- ----- -0.043 RESID 8 (S): ----- 0.188 ----- ----- ----- 0.477 RESID 9 (D): ----- -0.070 ----- ----- ----- 0.839 RESID 10 (Q): ----- -0.010 ----- ----- ----- -0.089 RESID 11 (T): ----- -0.132 ----- ----- ----- 0.289 RESID 12 (L): ----- -0.287 ----- ----- ----- 0.995 RESID 13 (E): ----- -0.106 ----- ----- ----- 0.039 RESID 14 (D): ----- -0.019 ----- ----- ----- -0.315 RESID 15 (L): ----- -0.177 ----- ----- ----- 1.153 RESID 16 (E): ----- -0.432 ----- ----- ----- 0.483 RESID 17 (K): ----- -0.169 ----- ----- ----- 0.424 RESID 18 (M): ----- -0.262 ----- ----- ----- 0.782 RESID 19 (A): ----- -0.477 ----- ----- ----- 0.969 RESID 20 (R): ----- 0.144 ----- ----- ----- -0.116 RESID 21 (R): ----- -0.001 ----- ----- ----- 0.232 RESID 22 (E): ----- 0.020 ----- ----- ----- 0.344 RESID 23 (G): ----- ----- ----- ----- ----- -0.256 RESID 24 (L): ----- 0.440 ----- ----- ----- 0.331 RESID 25 (S): ----- -0.194 ----- ----- ----- 0.114 RESID 26 (K): ----- -0.351 ----- ----- ----- 0.507 RESID 27 (S): ----- -0.443 ----- ----- ----- 0.899 RESID 28 (E): ----- 0.052 ----- ----- ----- 0.235 RESID 29 (M): ----- -0.188 ----- ----- ----- 0.689 RESID 30 (I): ----- -0.378 ----- ----- ----- 0.510 RESID 31 (N): ----- -0.214 ----- ----- ----- -0.785 RESID 32 (V): ----- -0.064 ----- ----- ----- 0.935 RESID 33 (A): ----- -0.321 ----- ----- ----- 0.566 RESID 34 (L): ----- -0.312 ----- ----- ----- 1.124 RESID 35 (Q): ----- -0.092 ----- ----- ----- 0.448 RESID 36 (H): ----- -0.219 ----- ----- ----- 0.213 RESID 37 (Y): ----- -0.008 ----- ----- ----- 0.133 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: 37 Average Difference: 0.074 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 36 Average Difference: -0.425 +/- 0.448 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.898 0.190 RESID 2 (W): H 9.010 9.010 8.344 0.666 RESID 3 (L): HA 4.690 4.690 4.789 -0.099 RESID 3 (L): H 9.506 9.506 8.400 1.106 RESID 4 (C): HA 5.805 5.805 4.897 0.908 RESID 4 (C): H 8.997 8.997 8.714 0.283 RESID 5 (I): HA 4.775 4.775 4.535 0.240 RESID 5 (I): H 9.319 9.319 8.354 0.965 RESID 6 (W): HA 4.356 4.356 4.992 -0.636 RESID 6 (W): H 8.606 8.606 8.323 0.283 RESID 7 (L): HA 4.528 4.528 4.468 0.060 RESID 7 (L): H 7.784 7.784 7.873 -0.089 RESID 8 (S): HA 4.275 4.275 4.184 0.091 RESID 8 (S): H 8.678 8.678 7.784 0.894 RESID 9 (D): HA 4.175 4.175 4.201 -0.026 RESID 9 (D): H 9.066 9.066 8.700 0.366 RESID 10 (Q): HA 3.958 3.958 4.007 -0.049 RESID 10 (Q): H 8.689 8.689 8.519 0.170 RESID 11 (T): HA 4.045 4.045 4.410 -0.365 RESID 11 (T): H 8.000 8.000 7.510 0.490 RESID 12 (L): HA 3.832 3.832 4.062 -0.230 RESID 12 (L): H 8.482 8.482 7.870 0.612 RESID 13 (E): HA 4.031 4.031 3.952 0.079 RESID 13 (E): H 8.242 8.242 8.387 -0.145 RESID 14 (D): HA 4.384 4.384 4.383 0.000 RESID 14 (D): H 8.128 8.128 7.611 0.517 RESID 15 (L): HA 4.018 4.018 4.276 -0.258 RESID 15 (L): H 8.721 8.721 7.517 1.204 RESID 16 (E): HA 3.919 3.919 4.431 -0.512 RESID 16 (E): H 8.468 8.468 8.051 0.417 RESID 17 (K): HA 3.988 3.988 4.187 -0.199 RESID 17 (K): H 8.128 8.128 7.731 0.397 RESID 18 (M): HA 4.115 4.115 4.193 -0.078 RESID 18 (M): H 8.403 8.403 7.533 0.870 RESID 19 (A): HA 3.783 3.783 3.941 -0.158 RESID 19 (A): H 8.719 8.719 8.137 0.582 RESID 20 (R): HA 4.121 4.121 3.979 0.142 RESID 20 (R): H 7.889 7.889 7.703 0.186 RESID 21 (R): HA 4.080 4.080 4.054 0.026 RESID 21 (R): H 7.968 7.968 7.740 0.228 RESID 22 (E): HA 4.389 4.389 4.272 0.117 RESID 22 (E): H 8.035 8.035 8.007 0.028 RESID 23 (G): H 7.912 7.912 8.038 -0.126 RESID 24 (L): HA 4.840 4.840 4.942 -0.102 RESID 24 (L): H 8.149 8.149 7.669 0.480 RESID 25 (S): HA 4.563 4.563 4.719 -0.156 RESID 25 (S): H 8.182 8.182 8.332 -0.150 RESID 26 (K): HA 3.697 3.697 3.936 -0.239 RESID 26 (K): H 9.270 9.270 8.840 0.430 RESID 27 (S): HA 3.972 3.972 4.248 -0.276 RESID 27 (S): H 8.615 8.615 7.767 0.848 RESID 28 (E): HA 4.169 4.169 4.061 0.108 RESID 28 (E): H 7.969 7.969 7.603 0.366 RESID 29 (M): HA 4.239 4.239 4.296 -0.057 RESID 29 (M): H 8.768 8.768 8.499 0.269 RESID 30 (I): HA 3.375 3.375 3.767 -0.392 RESID 30 (I): H 7.966 7.966 7.741 0.225 RESID 31 (N): HA 4.236 4.236 4.471 -0.235 RESID 31 (N): H 7.862 7.862 8.582 -0.720 RESID 32 (V): HA 3.708 3.708 3.762 -0.054 RESID 32 (V): H 8.463 8.463 7.537 0.926 RESID 33 (A): HA 3.815 3.815 4.056 -0.241 RESID 33 (A): H 8.285 8.285 7.864 0.421 RESID 34 (L): HA 3.952 3.952 4.375 -0.423 RESID 34 (L): H 8.506 8.506 7.639 0.867 RESID 35 (Q): HA 3.999 3.999 4.000 -0.001 RESID 35 (Q): H 8.340 8.340 7.839 0.501 RESID 36 (H): HA 4.525 4.525 4.740 -0.215 RESID 36 (H): H 7.859 7.859 7.593 0.266 RESID 37 (Y): HA 4.298 4.298 4.513 -0.215 RESID 37 (Y): H 7.655 7.655 7.818 -0.163 N HA C CA CB H RESID 3 (L): ----- -0.099 ----- ----- ----- 1.106 RESID 4 (C): ----- 0.908 ----- ----- ----- 0.283 RESID 5 (I): ----- 0.240 ----- ----- ----- 0.965 RESID 6 (W): ----- -0.636 ----- ----- ----- 0.283 RESID 7 (L): ----- 0.060 ----- ----- ----- -0.089 RESID 8 (S): ----- 0.091 ----- ----- ----- 0.894 RESID 9 (D): ----- -0.026 ----- ----- ----- 0.366 RESID 10 (Q): ----- -0.049 ----- ----- ----- 0.170 RESID 11 (T): ----- -0.365 ----- ----- ----- 0.490 RESID 12 (L): ----- -0.230 ----- ----- ----- 0.612 RESID 13 (E): ----- 0.079 ----- ----- ----- -0.145 RESID 14 (D): ----- 0.000 ----- ----- ----- 0.517 RESID 15 (L): ----- -0.258 ----- ----- ----- 1.204 RESID 16 (E): ----- -0.512 ----- ----- ----- 0.417 RESID 17 (K): ----- -0.199 ----- ----- ----- 0.397 RESID 18 (M): ----- -0.078 ----- ----- ----- 0.870 RESID 19 (A): ----- -0.158 ----- ----- ----- 0.582 RESID 20 (R): ----- 0.142 ----- ----- ----- 0.186 RESID 21 (R): ----- 0.026 ----- ----- ----- 0.228 RESID 22 (E): ----- 0.117 ----- ----- ----- 0.028 RESID 23 (G): ----- ----- ----- ----- ----- -0.126 RESID 24 (L): ----- -0.102 ----- ----- ----- 0.480 RESID 25 (S): ----- -0.156 ----- ----- ----- -0.150 RESID 26 (K): ----- -0.239 ----- ----- ----- 0.430 RESID 27 (S): ----- -0.276 ----- ----- ----- 0.848 RESID 28 (E): ----- 0.108 ----- ----- ----- 0.366 RESID 29 (M): ----- -0.057 ----- ----- ----- 0.269 RESID 30 (I): ----- -0.392 ----- ----- ----- 0.225 RESID 31 (N): ----- -0.235 ----- ----- ----- -0.720 RESID 32 (V): ----- -0.054 ----- ----- ----- 0.926 RESID 33 (A): ----- -0.241 ----- ----- ----- 0.421 RESID 34 (L): ----- -0.423 ----- ----- ----- 0.867 RESID 35 (Q): ----- -0.001 ----- ----- ----- 0.501 RESID 36 (H): ----- -0.215 ----- ----- ----- 0.266 RESID 37 (Y): ----- -0.215 ----- ----- ----- -0.163 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: 37 Average Difference: 0.071 +/- 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: 0.570 ppm Count: 36 Average Difference: -0.402 +/- 0.409 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.855 0.233 RESID 2 (W): H 9.010 9.010 8.377 0.633 RESID 3 (L): HA 4.690 4.690 4.705 -0.015 RESID 3 (L): H 9.506 9.506 8.567 0.939 RESID 4 (C): HA 5.805 5.805 4.893 0.912 RESID 4 (C): H 8.997 8.997 8.644 0.353 RESID 5 (I): HA 4.775 4.775 4.586 0.189 RESID 5 (I): H 9.319 9.319 8.421 0.898 RESID 6 (W): HA 4.356 4.356 4.890 -0.534 RESID 6 (W): H 8.606 8.606 8.474 0.132 RESID 7 (L): HA 4.528 4.528 4.607 -0.079 RESID 7 (L): H 7.784 7.784 7.630 0.154 RESID 8 (S): HA 4.275 4.275 4.141 0.134 RESID 8 (S): H 8.678 8.678 7.703 0.975 RESID 9 (D): HA 4.175 4.175 4.399 -0.224 RESID 9 (D): H 9.066 9.066 8.145 0.921 RESID 10 (Q): HA 3.958 3.958 4.086 -0.128 RESID 10 (Q): H 8.689 8.689 8.727 -0.038 RESID 11 (T): HA 4.045 4.045 4.157 -0.112 RESID 11 (T): H 8.000 8.000 7.681 0.319 RESID 12 (L): HA 3.832 3.832 4.002 -0.170 RESID 12 (L): H 8.482 8.482 7.735 0.747 RESID 13 (E): HA 4.031 4.031 4.110 -0.079 RESID 13 (E): H 8.242 8.242 8.265 -0.023 RESID 14 (D): HA 4.384 4.384 4.371 0.013 RESID 14 (D): H 8.128 8.128 8.360 -0.232 RESID 15 (L): HA 4.018 4.018 4.276 -0.258 RESID 15 (L): H 8.721 8.721 7.483 1.238 RESID 16 (E): HA 3.919 3.919 4.209 -0.290 RESID 16 (E): H 8.468 8.468 7.609 0.859 RESID 17 (K): HA 3.988 3.988 4.404 -0.416 RESID 17 (K): H 8.128 8.128 8.411 -0.283 RESID 18 (M): HA 4.115 4.115 4.550 -0.435 RESID 18 (M): H 8.403 8.403 7.608 0.795 RESID 19 (A): HA 3.783 3.783 4.104 -0.321 RESID 19 (A): H 8.719 8.719 8.243 0.476 RESID 20 (R): HA 4.121 4.121 4.158 -0.037 RESID 20 (R): H 7.889 7.889 7.893 -0.004 RESID 21 (R): HA 4.080 4.080 4.128 -0.048 RESID 21 (R): H 7.968 7.968 8.545 -0.577 RESID 22 (E): HA 4.389 4.389 4.511 -0.122 RESID 22 (E): H 8.035 8.035 7.931 0.104 RESID 23 (G): H 7.912 7.912 7.677 0.235 RESID 24 (L): HA 4.840 4.840 3.849 0.991 RESID 24 (L): H 8.149 8.149 7.421 0.728 RESID 25 (S): HA 4.563 4.563 4.411 0.152 RESID 25 (S): H 8.182 8.182 8.185 -0.003 RESID 26 (K): HA 3.697 3.697 4.012 -0.315 RESID 26 (K): H 9.270 9.270 8.849 0.421 RESID 27 (S): HA 3.972 3.972 4.357 -0.385 RESID 27 (S): H 8.615 8.615 8.032 0.583 RESID 28 (E): HA 4.169 4.169 4.016 0.153 RESID 28 (E): H 7.969 7.969 8.477 -0.508 RESID 29 (M): HA 4.239 4.239 4.364 -0.125 RESID 29 (M): H 8.768 8.768 8.589 0.179 RESID 30 (I): HA 3.375 3.375 3.850 -0.475 RESID 30 (I): H 7.966 7.966 7.408 0.558 RESID 31 (N): HA 4.236 4.236 4.484 -0.248 RESID 31 (N): H 7.862 7.862 8.238 -0.376 RESID 32 (V): HA 3.708 3.708 3.780 -0.072 RESID 32 (V): H 8.463 8.463 7.943 0.520 RESID 33 (A): HA 3.815 3.815 3.996 -0.181 RESID 33 (A): H 8.285 8.285 7.803 0.482 RESID 34 (L): HA 3.952 3.952 4.161 -0.209 RESID 34 (L): H 8.506 8.506 7.380 1.126 RESID 35 (Q): HA 3.999 3.999 4.017 -0.018 RESID 35 (Q): H 8.340 8.340 7.707 0.633 RESID 36 (H): HA 4.525 4.525 4.763 -0.238 RESID 36 (H): H 7.859 7.859 7.561 0.298 RESID 37 (Y): HA 4.298 4.298 4.409 -0.111 RESID 37 (Y): H 7.655 7.655 7.647 0.008 N HA C CA CB H RESID 3 (L): ----- -0.015 ----- ----- ----- 0.939 RESID 4 (C): ----- 0.912 ----- ----- ----- 0.353 RESID 5 (I): ----- 0.189 ----- ----- ----- 0.898 RESID 6 (W): ----- -0.534 ----- ----- ----- 0.132 RESID 7 (L): ----- -0.079 ----- ----- ----- 0.154 RESID 8 (S): ----- 0.134 ----- ----- ----- 0.975 RESID 9 (D): ----- -0.224 ----- ----- ----- 0.921 RESID 10 (Q): ----- -0.128 ----- ----- ----- -0.038 RESID 11 (T): ----- -0.112 ----- ----- ----- 0.319 RESID 12 (L): ----- -0.170 ----- ----- ----- 0.747 RESID 13 (E): ----- -0.079 ----- ----- ----- -0.023 RESID 14 (D): ----- 0.013 ----- ----- ----- -0.232 RESID 15 (L): ----- -0.258 ----- ----- ----- 1.238 RESID 16 (E): ----- -0.290 ----- ----- ----- 0.859 RESID 17 (K): ----- -0.416 ----- ----- ----- -0.283 RESID 18 (M): ----- -0.435 ----- ----- ----- 0.795 RESID 19 (A): ----- -0.321 ----- ----- ----- 0.476 RESID 20 (R): ----- -0.037 ----- ----- ----- -0.004 RESID 21 (R): ----- -0.048 ----- ----- ----- -0.577 RESID 22 (E): ----- -0.122 ----- ----- ----- 0.104 RESID 23 (G): ----- ----- ----- ----- ----- 0.235 RESID 24 (L): ----- 0.991 ----- ----- ----- 0.728 RESID 25 (S): ----- 0.152 ----- ----- ----- -0.003 RESID 26 (K): ----- -0.315 ----- ----- ----- 0.421 RESID 27 (S): ----- -0.385 ----- ----- ----- 0.583 RESID 28 (E): ----- 0.153 ----- ----- ----- -0.508 RESID 29 (M): ----- -0.125 ----- ----- ----- 0.179 RESID 30 (I): ----- -0.475 ----- ----- ----- 0.558 RESID 31 (N): ----- -0.248 ----- ----- ----- -0.376 RESID 32 (V): ----- -0.072 ----- ----- ----- 0.520 RESID 33 (A): ----- -0.181 ----- ----- ----- 0.482 RESID 34 (L): ----- -0.209 ----- ----- ----- 1.126 RESID 35 (Q): ----- -0.018 ----- ----- ----- 0.633 RESID 36 (H): ----- -0.238 ----- ----- ----- 0.298 RESID 37 (Y): ----- -0.111 ----- ----- ----- 0.008 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 37 Average Difference: 0.094 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 36 Average Difference: -0.369 +/- 0.464 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.654 0.434 RESID 2 (W): H 9.010 9.010 8.253 0.757 RESID 3 (L): HA 4.690 4.690 4.714 -0.024 RESID 3 (L): H 9.506 9.506 8.310 1.196 RESID 4 (C): HA 5.805 5.805 4.977 0.828 RESID 4 (C): H 8.997 8.997 8.773 0.224 RESID 5 (I): HA 4.775 4.775 4.599 0.176 RESID 5 (I): H 9.319 9.319 8.407 0.912 RESID 6 (W): HA 4.356 4.356 4.953 -0.597 RESID 6 (W): H 8.606 8.606 8.406 0.200 RESID 7 (L): HA 4.528 4.528 4.590 -0.062 RESID 7 (L): H 7.784 7.784 7.816 -0.032 RESID 8 (S): HA 4.275 4.275 3.990 0.285 RESID 8 (S): H 8.678 8.678 8.232 0.446 RESID 9 (D): HA 4.175 4.175 4.601 -0.426 RESID 9 (D): H 9.066 9.066 8.107 0.959 RESID 10 (Q): HA 3.958 3.958 3.998 -0.040 RESID 10 (Q): H 8.689 8.689 8.845 -0.156 RESID 11 (T): HA 4.045 4.045 4.243 -0.198 RESID 11 (T): H 8.000 8.000 7.902 0.098 RESID 12 (L): HA 3.832 3.832 4.049 -0.217 RESID 12 (L): H 8.482 8.482 8.080 0.402 RESID 13 (E): HA 4.031 4.031 4.135 -0.104 RESID 13 (E): H 8.242 8.242 8.049 0.193 RESID 14 (D): HA 4.384 4.384 4.356 0.028 RESID 14 (D): H 8.128 8.128 8.556 -0.428 RESID 15 (L): HA 4.018 4.018 4.168 -0.150 RESID 15 (L): H 8.721 8.721 7.587 1.134 RESID 16 (E): HA 3.919 3.919 3.911 0.008 RESID 16 (E): H 8.468 8.468 8.028 0.440 RESID 17 (K): HA 3.988 3.988 4.225 -0.237 RESID 17 (K): H 8.128 8.128 7.615 0.513 RESID 18 (M): HA 4.115 4.115 4.664 -0.549 RESID 18 (M): H 8.403 8.403 7.646 0.757 RESID 19 (A): HA 3.783 3.783 4.027 -0.244 RESID 19 (A): H 8.719 8.719 7.899 0.820 RESID 20 (R): HA 4.121 4.121 3.968 0.153 RESID 20 (R): H 7.889 7.889 7.935 -0.046 RESID 21 (R): HA 4.080 4.080 4.089 -0.009 RESID 21 (R): H 7.968 7.968 8.486 -0.518 RESID 22 (E): HA 4.389 4.389 4.491 -0.102 RESID 22 (E): H 8.035 8.035 8.273 -0.237 RESID 23 (G): H 7.912 7.912 7.982 -0.070 RESID 24 (L): HA 4.840 4.840 3.910 0.930 RESID 24 (L): H 8.149 8.149 7.430 0.719 RESID 25 (S): HA 4.563 4.563 4.385 0.178 RESID 25 (S): H 8.182 8.182 8.198 -0.016 RESID 26 (K): HA 3.697 3.697 4.000 -0.303 RESID 26 (K): H 9.270 9.270 8.893 0.377 RESID 27 (S): HA 3.972 3.972 4.361 -0.389 RESID 27 (S): H 8.615 8.615 8.192 0.423 RESID 28 (E): HA 4.169 4.169 4.111 0.058 RESID 28 (E): H 7.969 7.969 7.586 0.383 RESID 29 (M): HA 4.239 4.239 4.324 -0.085 RESID 29 (M): H 8.768 8.768 8.537 0.231 RESID 30 (I): HA 3.375 3.375 3.787 -0.412 RESID 30 (I): H 7.966 7.966 7.457 0.509 RESID 31 (N): HA 4.236 4.236 4.436 -0.200 RESID 31 (N): H 7.862 7.862 8.412 -0.550 RESID 32 (V): HA 3.708 3.708 3.785 -0.077 RESID 32 (V): H 8.463 8.463 7.809 0.654 RESID 33 (A): HA 3.815 3.815 4.066 -0.251 RESID 33 (A): H 8.285 8.285 7.830 0.455 RESID 34 (L): HA 3.952 3.952 4.189 -0.236 RESID 34 (L): H 8.506 8.506 7.476 1.030 RESID 35 (Q): HA 3.999 3.999 4.047 -0.048 RESID 35 (Q): H 8.340 8.340 7.675 0.665 RESID 36 (H): HA 4.525 4.525 4.757 -0.232 RESID 36 (H): H 7.859 7.859 7.715 0.144 RESID 37 (Y): HA 4.298 4.298 4.520 -0.222 RESID 37 (Y): H 7.655 7.655 7.667 -0.012 N HA C CA CB H RESID 3 (L): ----- -0.024 ----- ----- ----- 1.196 RESID 4 (C): ----- 0.828 ----- ----- ----- 0.224 RESID 5 (I): ----- 0.176 ----- ----- ----- 0.912 RESID 6 (W): ----- -0.597 ----- ----- ----- 0.200 RESID 7 (L): ----- -0.062 ----- ----- ----- -0.032 RESID 8 (S): ----- 0.285 ----- ----- ----- 0.446 RESID 9 (D): ----- -0.426 ----- ----- ----- 0.959 RESID 10 (Q): ----- -0.040 ----- ----- ----- -0.156 RESID 11 (T): ----- -0.198 ----- ----- ----- 0.098 RESID 12 (L): ----- -0.217 ----- ----- ----- 0.402 RESID 13 (E): ----- -0.104 ----- ----- ----- 0.193 RESID 14 (D): ----- 0.028 ----- ----- ----- -0.428 RESID 15 (L): ----- -0.150 ----- ----- ----- 1.134 RESID 16 (E): ----- 0.008 ----- ----- ----- 0.440 RESID 17 (K): ----- -0.237 ----- ----- ----- 0.513 RESID 18 (M): ----- -0.549 ----- ----- ----- 0.757 RESID 19 (A): ----- -0.244 ----- ----- ----- 0.820 RESID 20 (R): ----- 0.153 ----- ----- ----- -0.046 RESID 21 (R): ----- -0.009 ----- ----- ----- -0.518 RESID 22 (E): ----- -0.102 ----- ----- ----- -0.237 RESID 23 (G): ----- ----- ----- ----- ----- -0.070 RESID 24 (L): ----- 0.930 ----- ----- ----- 0.719 RESID 25 (S): ----- 0.178 ----- ----- ----- -0.016 RESID 26 (K): ----- -0.303 ----- ----- ----- 0.377 RESID 27 (S): ----- -0.389 ----- ----- ----- 0.423 RESID 28 (E): ----- 0.058 ----- ----- ----- 0.383 RESID 29 (M): ----- -0.085 ----- ----- ----- 0.231 RESID 30 (I): ----- -0.412 ----- ----- ----- 0.509 RESID 31 (N): ----- -0.200 ----- ----- ----- -0.550 RESID 32 (V): ----- -0.077 ----- ----- ----- 0.654 RESID 33 (A): ----- -0.251 ----- ----- ----- 0.455 RESID 34 (L): ----- -0.236 ----- ----- ----- 1.030 RESID 35 (Q): ----- -0.048 ----- ----- ----- 0.665 RESID 36 (H): ----- -0.232 ----- ----- ----- 0.144 RESID 37 (Y): ----- -0.222 ----- ----- ----- -0.012 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 37 Average Difference: 0.078 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 36 Average Difference: -0.349 +/- 0.452 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 5.129 -0.041 RESID 2 (W): H 9.010 9.010 8.658 0.352 RESID 3 (L): HA 4.690 4.690 4.521 0.169 RESID 3 (L): H 9.506 9.506 8.395 1.111 RESID 4 (C): HA 5.805 5.805 5.140 0.665 RESID 4 (C): H 8.997 8.997 8.369 0.628 RESID 5 (I): HA 4.775 4.775 4.601 0.174 RESID 5 (I): H 9.319 9.319 8.417 0.902 RESID 6 (W): HA 4.356 4.356 5.011 -0.655 RESID 6 (W): H 8.606 8.606 8.363 0.243 RESID 7 (L): HA 4.528 4.528 4.384 0.144 RESID 7 (L): H 7.784 7.784 7.951 -0.167 RESID 8 (S): HA 4.275 4.275 4.147 0.128 RESID 8 (S): H 8.678 8.678 7.849 0.829 RESID 9 (D): HA 4.175 4.175 4.183 -0.008 RESID 9 (D): H 9.066 9.066 8.612 0.454 RESID 10 (Q): HA 3.958 3.958 4.032 -0.074 RESID 10 (Q): H 8.689 8.689 8.779 -0.090 RESID 11 (T): HA 4.045 4.045 4.300 -0.255 RESID 11 (T): H 8.000 8.000 7.517 0.483 RESID 12 (L): HA 3.832 3.832 4.032 -0.200 RESID 12 (L): H 8.482 8.482 8.073 0.409 RESID 13 (E): HA 4.031 4.031 4.209 -0.178 RESID 13 (E): H 8.242 8.242 8.212 0.030 RESID 14 (D): HA 4.384 4.384 4.416 -0.032 RESID 14 (D): H 8.128 8.128 7.514 0.614 RESID 15 (L): HA 4.018 4.018 4.255 -0.237 RESID 15 (L): H 8.721 8.721 8.233 0.488 RESID 16 (E): HA 3.919 3.919 4.231 -0.312 RESID 16 (E): H 8.468 8.468 7.752 0.716 RESID 17 (K): HA 3.988 3.988 4.293 -0.305 RESID 17 (K): H 8.128 8.128 7.559 0.569 RESID 18 (M): HA 4.115 4.115 4.841 -0.726 RESID 18 (M): H 8.403 8.403 8.115 0.288 RESID 19 (A): HA 3.783 3.783 4.393 -0.610 RESID 19 (A): H 8.719 8.719 8.084 0.635 RESID 20 (R): HA 4.121 4.121 4.105 0.016 RESID 20 (R): H 7.889 7.889 7.655 0.234 RESID 21 (R): HA 4.080 4.080 4.078 0.002 RESID 21 (R): H 7.968 7.968 8.715 -0.747 RESID 22 (E): HA 4.389 4.389 4.385 0.004 RESID 22 (E): H 8.035 8.035 8.550 -0.515 RESID 23 (G): H 7.912 7.912 7.757 0.155 RESID 24 (L): HA 4.840 4.840 3.851 0.989 RESID 24 (L): H 8.149 8.149 7.861 0.288 RESID 25 (S): HA 4.563 4.563 4.412 0.151 RESID 25 (S): H 8.182 8.182 8.076 0.106 RESID 26 (K): HA 3.697 3.697 3.954 -0.257 RESID 26 (K): H 9.270 9.270 8.897 0.373 RESID 27 (S): HA 3.972 3.972 4.357 -0.385 RESID 27 (S): H 8.615 8.615 8.254 0.361 RESID 28 (E): HA 4.169 4.169 4.037 0.132 RESID 28 (E): H 7.969 7.969 7.545 0.424 RESID 29 (M): HA 4.239 4.239 4.310 -0.071 RESID 29 (M): H 8.768 8.768 8.680 0.088 RESID 30 (I): HA 3.375 3.375 3.786 -0.411 RESID 30 (I): H 7.966 7.966 7.380 0.586 RESID 31 (N): HA 4.236 4.236 4.451 -0.215 RESID 31 (N): H 7.862 7.862 8.305 -0.443 RESID 32 (V): HA 3.708 3.708 3.664 0.044 RESID 32 (V): H 8.463 8.463 7.997 0.466 RESID 33 (A): HA 3.815 3.815 4.060 -0.245 RESID 33 (A): H 8.285 8.285 7.811 0.474 RESID 34 (L): HA 3.952 3.952 4.232 -0.280 RESID 34 (L): H 8.506 8.506 7.456 1.050 RESID 35 (Q): HA 3.999 3.999 4.062 -0.063 RESID 35 (Q): H 8.340 8.340 7.776 0.564 RESID 36 (H): HA 4.525 4.525 4.609 -0.084 RESID 36 (H): H 7.859 7.859 7.765 0.094 RESID 37 (Y): HA 4.298 4.298 4.232 0.066 RESID 37 (Y): H 7.655 7.655 7.963 -0.308 N HA C CA CB H RESID 3 (L): ----- 0.169 ----- ----- ----- 1.111 RESID 4 (C): ----- 0.665 ----- ----- ----- 0.628 RESID 5 (I): ----- 0.174 ----- ----- ----- 0.902 RESID 6 (W): ----- -0.655 ----- ----- ----- 0.243 RESID 7 (L): ----- 0.144 ----- ----- ----- -0.167 RESID 8 (S): ----- 0.128 ----- ----- ----- 0.829 RESID 9 (D): ----- -0.008 ----- ----- ----- 0.454 RESID 10 (Q): ----- -0.074 ----- ----- ----- -0.090 RESID 11 (T): ----- -0.255 ----- ----- ----- 0.483 RESID 12 (L): ----- -0.200 ----- ----- ----- 0.409 RESID 13 (E): ----- -0.178 ----- ----- ----- 0.030 RESID 14 (D): ----- -0.032 ----- ----- ----- 0.614 RESID 15 (L): ----- -0.237 ----- ----- ----- 0.488 RESID 16 (E): ----- -0.312 ----- ----- ----- 0.716 RESID 17 (K): ----- -0.305 ----- ----- ----- 0.569 RESID 18 (M): ----- -0.726 ----- ----- ----- 0.288 RESID 19 (A): ----- -0.610 ----- ----- ----- 0.635 RESID 20 (R): ----- 0.016 ----- ----- ----- 0.234 RESID 21 (R): ----- 0.002 ----- ----- ----- -0.747 RESID 22 (E): ----- 0.004 ----- ----- ----- -0.515 RESID 23 (G): ----- ----- ----- ----- ----- 0.155 RESID 24 (L): ----- 0.989 ----- ----- ----- 0.288 RESID 25 (S): ----- 0.151 ----- ----- ----- 0.106 RESID 26 (K): ----- -0.257 ----- ----- ----- 0.373 RESID 27 (S): ----- -0.385 ----- ----- ----- 0.361 RESID 28 (E): ----- 0.132 ----- ----- ----- 0.424 RESID 29 (M): ----- -0.071 ----- ----- ----- 0.088 RESID 30 (I): ----- -0.411 ----- ----- ----- 0.586 RESID 31 (N): ----- -0.215 ----- ----- ----- -0.443 RESID 32 (V): ----- 0.044 ----- ----- ----- 0.466 RESID 33 (A): ----- -0.245 ----- ----- ----- 0.474 RESID 34 (L): ----- -0.280 ----- ----- ----- 1.050 RESID 35 (Q): ----- -0.063 ----- ----- ----- 0.564 RESID 36 (H): ----- -0.084 ----- ----- ----- 0.094 RESID 37 (Y): ----- 0.066 ----- ----- ----- -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: 0.331 ppm Count: 37 Average Difference: 0.097 +/- 0.321 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: 0.523 ppm Count: 36 Average Difference: -0.326 +/- 0.415 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.958 0.130 RESID 2 (W): H 9.010 9.010 8.268 0.743 RESID 3 (L): HA 4.690 4.690 4.779 -0.089 RESID 3 (L): H 9.506 9.506 8.413 1.093 RESID 4 (C): HA 5.805 5.805 4.973 0.832 RESID 4 (C): H 8.997 8.997 8.696 0.301 RESID 5 (I): HA 4.775 4.775 4.591 0.184 RESID 5 (I): H 9.319 9.319 8.436 0.883 RESID 6 (W): HA 4.356 4.356 4.967 -0.611 RESID 6 (W): H 8.606 8.606 8.451 0.155 RESID 7 (L): HA 4.528 4.528 4.549 -0.021 RESID 7 (L): H 7.784 7.784 7.875 -0.091 RESID 8 (S): HA 4.275 4.275 4.103 0.172 RESID 8 (S): H 8.678 8.678 8.284 0.394 RESID 9 (D): HA 4.175 4.175 4.502 -0.327 RESID 9 (D): H 9.066 9.066 8.157 0.909 RESID 10 (Q): HA 3.958 3.958 4.003 -0.045 RESID 10 (Q): H 8.689 8.689 8.677 0.012 RESID 11 (T): HA 4.045 4.045 4.235 -0.190 RESID 11 (T): H 8.000 8.000 7.784 0.216 RESID 12 (L): HA 3.832 3.832 4.037 -0.205 RESID 12 (L): H 8.482 8.482 7.768 0.714 RESID 13 (E): HA 4.031 4.031 4.084 -0.053 RESID 13 (E): H 8.242 8.242 8.246 -0.004 RESID 14 (D): HA 4.384 4.384 4.345 0.039 RESID 14 (D): H 8.128 8.128 8.497 -0.369 RESID 15 (L): HA 4.018 4.018 4.148 -0.130 RESID 15 (L): H 8.721 8.721 7.564 1.157 RESID 16 (E): HA 3.919 3.919 3.959 -0.040 RESID 16 (E): H 8.468 8.468 8.247 0.221 RESID 17 (K): HA 3.988 3.988 4.378 -0.390 RESID 17 (K): H 8.128 8.128 7.518 0.610 RESID 18 (M): HA 4.115 4.115 4.576 -0.461 RESID 18 (M): H 8.403 8.403 7.647 0.756 RESID 19 (A): HA 3.783 3.783 4.037 -0.254 RESID 19 (A): H 8.719 8.719 7.616 1.103 RESID 20 (R): HA 4.121 4.121 4.055 0.066 RESID 20 (R): H 7.889 7.889 8.047 -0.158 RESID 21 (R): HA 4.080 4.080 4.144 -0.064 RESID 21 (R): H 7.968 7.968 8.501 -0.533 RESID 22 (E): HA 4.389 4.389 4.504 -0.115 RESID 22 (E): H 8.035 8.035 8.262 -0.227 RESID 23 (G): H 7.912 7.912 7.795 0.117 RESID 24 (L): HA 4.840 4.840 3.891 0.949 RESID 24 (L): H 8.149 8.149 7.507 0.642 RESID 25 (S): HA 4.563 4.563 4.427 0.136 RESID 25 (S): H 8.182 8.182 8.080 0.102 RESID 26 (K): HA 3.697 3.697 3.987 -0.290 RESID 26 (K): H 9.270 9.270 8.917 0.353 RESID 27 (S): HA 3.972 3.972 4.401 -0.429 RESID 27 (S): H 8.615 8.615 8.288 0.327 RESID 28 (E): HA 4.169 4.169 4.158 0.011 RESID 28 (E): H 7.969 7.969 7.540 0.429 RESID 29 (M): HA 4.239 4.239 4.322 -0.083 RESID 29 (M): H 8.768 8.768 8.589 0.179 RESID 30 (I): HA 3.375 3.375 3.892 -0.517 RESID 30 (I): H 7.966 7.966 7.633 0.333 RESID 31 (N): HA 4.236 4.236 4.521 -0.285 RESID 31 (N): H 7.862 7.862 7.292 0.570 RESID 32 (V): HA 3.708 3.708 4.120 -0.412 RESID 32 (V): H 8.463 8.463 7.703 0.760 RESID 33 (A): HA 3.815 3.815 4.105 -0.290 RESID 33 (A): H 8.285 8.285 7.742 0.543 RESID 34 (L): HA 3.952 3.952 4.109 -0.157 RESID 34 (L): H 8.506 8.506 7.506 1.000 RESID 35 (Q): HA 3.999 3.999 3.966 0.033 RESID 35 (Q): H 8.340 8.340 7.692 0.648 RESID 36 (H): HA 4.525 4.525 4.575 -0.050 RESID 36 (H): H 7.859 7.859 6.994 0.865 RESID 37 (Y): HA 4.298 4.298 4.174 0.124 RESID 37 (Y): H 7.655 7.655 7.136 0.519 N HA C CA CB H RESID 3 (L): ----- -0.089 ----- ----- ----- 1.093 RESID 4 (C): ----- 0.832 ----- ----- ----- 0.301 RESID 5 (I): ----- 0.184 ----- ----- ----- 0.883 RESID 6 (W): ----- -0.611 ----- ----- ----- 0.155 RESID 7 (L): ----- -0.021 ----- ----- ----- -0.091 RESID 8 (S): ----- 0.172 ----- ----- ----- 0.394 RESID 9 (D): ----- -0.327 ----- ----- ----- 0.909 RESID 10 (Q): ----- -0.045 ----- ----- ----- 0.012 RESID 11 (T): ----- -0.190 ----- ----- ----- 0.216 RESID 12 (L): ----- -0.205 ----- ----- ----- 0.714 RESID 13 (E): ----- -0.053 ----- ----- ----- -0.004 RESID 14 (D): ----- 0.039 ----- ----- ----- -0.369 RESID 15 (L): ----- -0.130 ----- ----- ----- 1.157 RESID 16 (E): ----- -0.040 ----- ----- ----- 0.221 RESID 17 (K): ----- -0.390 ----- ----- ----- 0.610 RESID 18 (M): ----- -0.461 ----- ----- ----- 0.756 RESID 19 (A): ----- -0.254 ----- ----- ----- 1.103 RESID 20 (R): ----- 0.066 ----- ----- ----- -0.158 RESID 21 (R): ----- -0.064 ----- ----- ----- -0.533 RESID 22 (E): ----- -0.115 ----- ----- ----- -0.227 RESID 23 (G): ----- ----- ----- ----- ----- 0.117 RESID 24 (L): ----- 0.949 ----- ----- ----- 0.642 RESID 25 (S): ----- 0.136 ----- ----- ----- 0.102 RESID 26 (K): ----- -0.290 ----- ----- ----- 0.353 RESID 27 (S): ----- -0.429 ----- ----- ----- 0.327 RESID 28 (E): ----- 0.011 ----- ----- ----- 0.429 RESID 29 (M): ----- -0.083 ----- ----- ----- 0.179 RESID 30 (I): ----- -0.517 ----- ----- ----- 0.333 RESID 31 (N): ----- -0.285 ----- ----- ----- 0.570 RESID 32 (V): ----- -0.412 ----- ----- ----- 0.760 RESID 33 (A): ----- -0.290 ----- ----- ----- 0.543 RESID 34 (L): ----- -0.157 ----- ----- ----- 1.000 RESID 35 (Q): ----- 0.033 ----- ----- ----- 0.648 RESID 36 (H): ----- -0.050 ----- ----- ----- 0.865 RESID 37 (Y): ----- 0.124 ----- ----- ----- 0.519 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 37 Average Difference: 0.092 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 36 Average Difference: -0.424 +/- 0.427 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.757 0.331 RESID 2 (W): H 9.010 9.010 8.310 0.700 RESID 3 (L): HA 4.690 4.690 4.738 -0.048 RESID 3 (L): H 9.506 9.506 8.432 1.074 RESID 4 (C): HA 5.805 5.805 4.983 0.822 RESID 4 (C): H 8.997 8.997 8.698 0.299 RESID 5 (I): HA 4.775 4.775 4.620 0.155 RESID 5 (I): H 9.319 9.319 8.419 0.900 RESID 6 (W): HA 4.356 4.356 5.018 -0.662 RESID 6 (W): H 8.606 8.606 8.337 0.269 RESID 7 (L): HA 4.528 4.528 4.449 0.079 RESID 7 (L): H 7.784 7.784 7.934 -0.150 RESID 8 (S): HA 4.275 4.275 4.110 0.165 RESID 8 (S): H 8.678 8.678 7.850 0.828 RESID 9 (D): HA 4.175 4.175 4.189 -0.014 RESID 9 (D): H 9.066 9.066 8.593 0.473 RESID 10 (Q): HA 3.958 3.958 3.995 -0.037 RESID 10 (Q): H 8.689 8.689 8.231 0.458 RESID 11 (T): HA 4.045 4.045 4.392 -0.347 RESID 11 (T): H 8.000 8.000 7.459 0.541 RESID 12 (L): HA 3.832 3.832 4.020 -0.188 RESID 12 (L): H 8.482 8.482 7.561 0.921 RESID 13 (E): HA 4.031 4.031 4.154 -0.123 RESID 13 (E): H 8.242 8.242 7.976 0.266 RESID 14 (D): HA 4.384 4.384 4.387 -0.003 RESID 14 (D): H 8.128 8.128 7.627 0.501 RESID 15 (L): HA 4.018 4.018 4.277 -0.259 RESID 15 (L): H 8.721 8.721 7.895 0.826 RESID 16 (E): HA 3.919 3.919 4.306 -0.387 RESID 16 (E): H 8.468 8.468 8.125 0.343 RESID 17 (K): HA 3.988 3.988 4.328 -0.340 RESID 17 (K): H 8.128 8.128 7.442 0.686 RESID 18 (M): HA 4.115 4.115 4.188 -0.073 RESID 18 (M): H 8.403 8.403 7.829 0.574 RESID 19 (A): HA 3.783 3.783 4.057 -0.274 RESID 19 (A): H 8.719 8.719 8.100 0.619 RESID 20 (R): HA 4.121 4.121 4.005 0.116 RESID 20 (R): H 7.889 7.889 7.606 0.283 RESID 21 (R): HA 4.080 4.080 4.080 -0.000 RESID 21 (R): H 7.968 7.968 8.618 -0.650 RESID 22 (E): HA 4.389 4.389 4.471 -0.082 RESID 22 (E): H 8.035 8.035 8.070 -0.035 RESID 23 (G): H 7.912 7.912 7.930 -0.018 RESID 24 (L): HA 4.840 4.840 3.889 0.951 RESID 24 (L): H 8.149 8.149 7.549 0.600 RESID 25 (S): HA 4.563 4.563 4.433 0.130 RESID 25 (S): H 8.182 8.182 8.093 0.089 RESID 26 (K): HA 3.697 3.697 4.012 -0.315 RESID 26 (K): H 9.270 9.270 8.999 0.271 RESID 27 (S): HA 3.972 3.972 4.379 -0.407 RESID 27 (S): H 8.615 8.615 8.191 0.424 RESID 28 (E): HA 4.169 4.169 4.050 0.119 RESID 28 (E): H 7.969 7.969 7.503 0.466 RESID 29 (M): HA 4.239 4.239 4.373 -0.134 RESID 29 (M): H 8.768 8.768 8.667 0.101 RESID 30 (I): HA 3.375 3.375 3.809 -0.434 RESID 30 (I): H 7.966 7.966 7.396 0.570 RESID 31 (N): HA 4.236 4.236 4.506 -0.270 RESID 31 (N): H 7.862 7.862 8.240 -0.378 RESID 32 (V): HA 3.708 3.708 3.727 -0.019 RESID 32 (V): H 8.463 8.463 7.858 0.605 RESID 33 (A): HA 3.815 3.815 4.080 -0.265 RESID 33 (A): H 8.285 8.285 7.825 0.460 RESID 34 (L): HA 3.952 3.952 4.181 -0.229 RESID 34 (L): H 8.506 8.506 7.573 0.933 RESID 35 (Q): HA 3.999 3.999 4.063 -0.064 RESID 35 (Q): H 8.340 8.340 7.503 0.837 RESID 36 (H): HA 4.525 4.525 4.577 -0.052 RESID 36 (H): H 7.859 7.859 7.566 0.293 RESID 37 (Y): HA 4.298 4.298 4.175 0.123 RESID 37 (Y): H 7.655 7.655 8.164 -0.509 N HA C CA CB H RESID 3 (L): ----- -0.048 ----- ----- ----- 1.074 RESID 4 (C): ----- 0.822 ----- ----- ----- 0.299 RESID 5 (I): ----- 0.155 ----- ----- ----- 0.900 RESID 6 (W): ----- -0.662 ----- ----- ----- 0.269 RESID 7 (L): ----- 0.079 ----- ----- ----- -0.150 RESID 8 (S): ----- 0.165 ----- ----- ----- 0.828 RESID 9 (D): ----- -0.014 ----- ----- ----- 0.473 RESID 10 (Q): ----- -0.037 ----- ----- ----- 0.458 RESID 11 (T): ----- -0.347 ----- ----- ----- 0.541 RESID 12 (L): ----- -0.188 ----- ----- ----- 0.921 RESID 13 (E): ----- -0.123 ----- ----- ----- 0.266 RESID 14 (D): ----- -0.003 ----- ----- ----- 0.501 RESID 15 (L): ----- -0.259 ----- ----- ----- 0.826 RESID 16 (E): ----- -0.387 ----- ----- ----- 0.343 RESID 17 (K): ----- -0.340 ----- ----- ----- 0.686 RESID 18 (M): ----- -0.073 ----- ----- ----- 0.574 RESID 19 (A): ----- -0.274 ----- ----- ----- 0.619 RESID 20 (R): ----- 0.116 ----- ----- ----- 0.283 RESID 21 (R): ----- -0.000 ----- ----- ----- -0.650 RESID 22 (E): ----- -0.082 ----- ----- ----- -0.035 RESID 23 (G): ----- ----- ----- ----- ----- -0.018 RESID 24 (L): ----- 0.951 ----- ----- ----- 0.600 RESID 25 (S): ----- 0.130 ----- ----- ----- 0.089 RESID 26 (K): ----- -0.315 ----- ----- ----- 0.271 RESID 27 (S): ----- -0.407 ----- ----- ----- 0.424 RESID 28 (E): ----- 0.119 ----- ----- ----- 0.466 RESID 29 (M): ----- -0.134 ----- ----- ----- 0.101 RESID 30 (I): ----- -0.434 ----- ----- ----- 0.570 RESID 31 (N): ----- -0.270 ----- ----- ----- -0.378 RESID 32 (V): ----- -0.019 ----- ----- ----- 0.605 RESID 33 (A): ----- -0.265 ----- ----- ----- 0.460 RESID 34 (L): ----- -0.229 ----- ----- ----- 0.933 RESID 35 (Q): ----- -0.064 ----- ----- ----- 0.837 RESID 36 (H): ----- -0.052 ----- ----- ----- 0.293 RESID 37 (Y): ----- 0.123 ----- ----- ----- -0.509 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 37 Average Difference: 0.071 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 36 Average Difference: -0.402 +/- 0.404 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.871 0.217 RESID 2 (W): H 9.010 9.010 8.323 0.687 RESID 3 (L): HA 4.690 4.690 4.753 -0.063 RESID 3 (L): H 9.506 9.506 8.437 1.069 RESID 4 (C): HA 5.805 5.805 4.963 0.842 RESID 4 (C): H 8.997 8.997 8.742 0.255 RESID 5 (I): HA 4.775 4.775 4.609 0.166 RESID 5 (I): H 9.319 9.319 8.368 0.951 RESID 6 (W): HA 4.356 4.356 4.976 -0.620 RESID 6 (W): H 8.606 8.606 8.383 0.223 RESID 7 (L): HA 4.528 4.528 4.439 0.089 RESID 7 (L): H 7.784 7.784 7.995 -0.211 RESID 8 (S): HA 4.275 4.275 3.979 0.296 RESID 8 (S): H 8.678 8.678 8.210 0.468 RESID 9 (D): HA 4.175 4.175 4.521 -0.346 RESID 9 (D): H 9.066 9.066 8.521 0.545 RESID 10 (Q): HA 3.958 3.958 4.205 -0.247 RESID 10 (Q): H 8.689 8.689 8.540 0.149 RESID 11 (T): HA 4.045 4.045 4.255 -0.210 RESID 11 (T): H 8.000 8.000 8.543 -0.543 RESID 12 (L): HA 3.832 3.832 4.037 -0.205 RESID 12 (L): H 8.482 8.482 7.741 0.741 RESID 13 (E): HA 4.031 4.031 3.935 0.096 RESID 13 (E): H 8.242 8.242 7.684 0.558 RESID 14 (D): HA 4.384 4.384 4.359 0.025 RESID 14 (D): H 8.128 8.128 7.868 0.260 RESID 15 (L): HA 4.018 4.018 4.329 -0.311 RESID 15 (L): H 8.721 8.721 7.445 1.276 RESID 16 (E): HA 3.919 3.919 4.430 -0.511 RESID 16 (E): H 8.468 8.468 8.119 0.349 RESID 17 (K): HA 3.988 3.988 4.193 -0.205 RESID 17 (K): H 8.128 8.128 7.993 0.135 RESID 18 (M): HA 4.115 4.115 4.276 -0.161 RESID 18 (M): H 8.403 8.403 7.449 0.954 RESID 19 (A): HA 3.783 3.783 4.093 -0.310 RESID 19 (A): H 8.719 8.719 8.262 0.457 RESID 20 (R): HA 4.121 4.121 3.995 0.126 RESID 20 (R): H 7.889 7.889 7.745 0.144 RESID 21 (R): HA 4.080 4.080 4.096 -0.016 RESID 21 (R): H 7.968 7.968 8.565 -0.597 RESID 22 (E): HA 4.389 4.389 4.534 -0.145 RESID 22 (E): H 8.035 8.035 8.148 -0.113 RESID 23 (G): H 7.912 7.912 7.958 -0.046 RESID 24 (L): HA 4.840 4.840 3.857 0.983 RESID 24 (L): H 8.149 8.149 7.543 0.606 RESID 25 (S): HA 4.563 4.563 4.375 0.188 RESID 25 (S): H 8.182 8.182 8.257 -0.075 RESID 26 (K): HA 3.697 3.697 3.975 -0.278 RESID 26 (K): H 9.270 9.270 8.782 0.488 RESID 27 (S): HA 3.972 3.972 4.296 -0.324 RESID 27 (S): H 8.615 8.615 8.199 0.416 RESID 28 (E): HA 4.169 4.169 4.038 0.131 RESID 28 (E): H 7.969 7.969 8.308 -0.339 RESID 29 (M): HA 4.239 4.239 4.332 -0.093 RESID 29 (M): H 8.768 8.768 8.696 0.072 RESID 30 (I): HA 3.375 3.375 3.806 -0.431 RESID 30 (I): H 7.966 7.966 7.707 0.259 RESID 31 (N): HA 4.236 4.236 4.573 -0.337 RESID 31 (N): H 7.862 7.862 7.245 0.617 RESID 32 (V): HA 3.708 3.708 3.498 0.210 RESID 32 (V): H 8.463 8.463 7.730 0.733 RESID 33 (A): HA 3.815 3.815 3.726 0.089 RESID 33 (A): H 8.285 8.285 7.666 0.619 RESID 34 (L): HA 3.952 3.952 4.153 -0.201 RESID 34 (L): H 8.506 8.506 7.376 1.130 RESID 35 (Q): HA 3.999 3.999 4.151 -0.152 RESID 35 (Q): H 8.340 8.340 7.391 0.949 RESID 36 (H): HA 4.525 4.525 4.737 -0.212 RESID 36 (H): H 7.859 7.859 8.203 -0.344 RESID 37 (Y): HA 4.298 4.298 4.388 -0.090 RESID 37 (Y): H 7.655 7.655 7.806 -0.151 N HA C CA CB H RESID 3 (L): ----- -0.063 ----- ----- ----- 1.069 RESID 4 (C): ----- 0.842 ----- ----- ----- 0.255 RESID 5 (I): ----- 0.166 ----- ----- ----- 0.951 RESID 6 (W): ----- -0.620 ----- ----- ----- 0.223 RESID 7 (L): ----- 0.089 ----- ----- ----- -0.211 RESID 8 (S): ----- 0.296 ----- ----- ----- 0.468 RESID 9 (D): ----- -0.346 ----- ----- ----- 0.545 RESID 10 (Q): ----- -0.247 ----- ----- ----- 0.149 RESID 11 (T): ----- -0.210 ----- ----- ----- -0.543 RESID 12 (L): ----- -0.205 ----- ----- ----- 0.741 RESID 13 (E): ----- 0.096 ----- ----- ----- 0.558 RESID 14 (D): ----- 0.025 ----- ----- ----- 0.260 RESID 15 (L): ----- -0.311 ----- ----- ----- 1.276 RESID 16 (E): ----- -0.511 ----- ----- ----- 0.349 RESID 17 (K): ----- -0.205 ----- ----- ----- 0.135 RESID 18 (M): ----- -0.161 ----- ----- ----- 0.954 RESID 19 (A): ----- -0.310 ----- ----- ----- 0.457 RESID 20 (R): ----- 0.126 ----- ----- ----- 0.144 RESID 21 (R): ----- -0.016 ----- ----- ----- -0.597 RESID 22 (E): ----- -0.145 ----- ----- ----- -0.113 RESID 23 (G): ----- ----- ----- ----- ----- -0.046 RESID 24 (L): ----- 0.983 ----- ----- ----- 0.606 RESID 25 (S): ----- 0.188 ----- ----- ----- -0.075 RESID 26 (K): ----- -0.278 ----- ----- ----- 0.488 RESID 27 (S): ----- -0.324 ----- ----- ----- 0.416 RESID 28 (E): ----- 0.131 ----- ----- ----- -0.339 RESID 29 (M): ----- -0.093 ----- ----- ----- 0.072 RESID 30 (I): ----- -0.431 ----- ----- ----- 0.259 RESID 31 (N): ----- -0.337 ----- ----- ----- 0.617 RESID 32 (V): ----- 0.210 ----- ----- ----- 0.733 RESID 33 (A): ----- 0.089 ----- ----- ----- 0.619 RESID 34 (L): ----- -0.201 ----- ----- ----- 1.130 RESID 35 (Q): ----- -0.152 ----- ----- ----- 0.949 RESID 36 (H): ----- -0.212 ----- ----- ----- -0.344 RESID 37 (Y): ----- -0.090 ----- ----- ----- -0.151 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 37 Average Difference: 0.072 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 36 Average Difference: -0.353 +/- 0.473 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.677 0.411 RESID 2 (W): H 9.010 9.010 8.246 0.764 RESID 3 (L): HA 4.690 4.690 4.725 -0.035 RESID 3 (L): H 9.506 9.506 8.377 1.129 RESID 4 (C): HA 5.805 5.805 4.988 0.817 RESID 4 (C): H 8.997 8.997 8.728 0.269 RESID 5 (I): HA 4.775 4.775 4.664 0.111 RESID 5 (I): H 9.319 9.319 8.472 0.847 RESID 6 (W): HA 4.356 4.356 4.976 -0.620 RESID 6 (W): H 8.606 8.606 8.382 0.224 RESID 7 (L): HA 4.528 4.528 4.474 0.054 RESID 7 (L): H 7.784 7.784 7.850 -0.066 RESID 8 (S): HA 4.275 4.275 4.153 0.122 RESID 8 (S): H 8.678 8.678 7.890 0.788 RESID 9 (D): HA 4.175 4.175 4.192 -0.017 RESID 9 (D): H 9.066 9.066 8.587 0.479 RESID 10 (Q): HA 3.958 3.958 4.050 -0.092 RESID 10 (Q): H 8.689 8.689 8.014 0.675 RESID 11 (T): HA 4.045 4.045 4.426 -0.381 RESID 11 (T): H 8.000 8.000 7.549 0.451 RESID 12 (L): HA 3.832 3.832 3.969 -0.137 RESID 12 (L): H 8.482 8.482 7.858 0.624 RESID 13 (E): HA 4.031 4.031 3.966 0.065 RESID 13 (E): H 8.242 8.242 8.095 0.147 RESID 14 (D): HA 4.384 4.384 4.387 -0.003 RESID 14 (D): H 8.128 8.128 7.943 0.185 RESID 15 (L): HA 4.018 4.018 4.225 -0.207 RESID 15 (L): H 8.721 8.721 7.589 1.132 RESID 16 (E): HA 3.919 3.919 4.344 -0.425 RESID 16 (E): H 8.468 8.468 8.237 0.231 RESID 17 (K): HA 3.988 3.988 4.168 -0.180 RESID 17 (K): H 8.128 8.128 7.471 0.657 RESID 18 (M): HA 4.115 4.115 4.515 -0.400 RESID 18 (M): H 8.403 8.403 7.600 0.803 RESID 19 (A): HA 3.783 3.783 3.923 -0.140 RESID 19 (A): H 8.719 8.719 8.038 0.681 RESID 20 (R): HA 4.121 4.121 4.076 0.045 RESID 20 (R): H 7.889 7.889 7.686 0.203 RESID 21 (R): HA 4.080 4.080 4.112 -0.032 RESID 21 (R): H 7.968 7.968 7.836 0.132 RESID 22 (E): HA 4.389 4.389 4.322 0.067 RESID 22 (E): H 8.035 8.035 8.270 -0.235 RESID 23 (G): H 7.912 7.912 8.079 -0.167 RESID 24 (L): HA 4.840 4.840 4.596 0.244 RESID 24 (L): H 8.149 8.149 7.981 0.168 RESID 25 (S): HA 4.563 4.563 4.755 -0.192 RESID 25 (S): H 8.182 8.182 8.109 0.073 RESID 26 (K): HA 3.697 3.697 3.992 -0.295 RESID 26 (K): H 9.270 9.270 8.845 0.425 RESID 27 (S): HA 3.972 3.972 4.385 -0.413 RESID 27 (S): H 8.615 8.615 7.646 0.969 RESID 28 (E): HA 4.169 4.169 4.101 0.068 RESID 28 (E): H 7.969 7.969 7.672 0.297 RESID 29 (M): HA 4.239 4.239 4.394 -0.155 RESID 29 (M): H 8.768 8.768 8.358 0.410 RESID 30 (I): HA 3.375 3.375 3.780 -0.405 RESID 30 (I): H 7.966 7.966 7.367 0.599 RESID 31 (N): HA 4.236 4.236 4.493 -0.257 RESID 31 (N): H 7.862 7.862 8.614 -0.752 RESID 32 (V): HA 3.708 3.708 3.802 -0.094 RESID 32 (V): H 8.463 8.463 7.439 1.024 RESID 33 (A): HA 3.815 3.815 4.133 -0.318 RESID 33 (A): H 8.285 8.285 7.794 0.491 RESID 34 (L): HA 3.952 3.952 4.246 -0.294 RESID 34 (L): H 8.506 8.506 7.503 1.003 RESID 35 (Q): HA 3.999 3.999 3.991 0.008 RESID 35 (Q): H 8.340 8.340 7.877 0.463 RESID 36 (H): HA 4.525 4.525 4.774 -0.249 RESID 36 (H): H 7.859 7.859 7.594 0.265 RESID 37 (Y): HA 4.298 4.298 4.521 -0.223 RESID 37 (Y): H 7.655 7.655 7.630 0.025 N HA C CA CB H RESID 3 (L): ----- -0.035 ----- ----- ----- 1.129 RESID 4 (C): ----- 0.817 ----- ----- ----- 0.269 RESID 5 (I): ----- 0.111 ----- ----- ----- 0.847 RESID 6 (W): ----- -0.620 ----- ----- ----- 0.224 RESID 7 (L): ----- 0.054 ----- ----- ----- -0.066 RESID 8 (S): ----- 0.122 ----- ----- ----- 0.788 RESID 9 (D): ----- -0.017 ----- ----- ----- 0.479 RESID 10 (Q): ----- -0.092 ----- ----- ----- 0.675 RESID 11 (T): ----- -0.381 ----- ----- ----- 0.451 RESID 12 (L): ----- -0.137 ----- ----- ----- 0.624 RESID 13 (E): ----- 0.065 ----- ----- ----- 0.147 RESID 14 (D): ----- -0.003 ----- ----- ----- 0.185 RESID 15 (L): ----- -0.207 ----- ----- ----- 1.132 RESID 16 (E): ----- -0.425 ----- ----- ----- 0.231 RESID 17 (K): ----- -0.180 ----- ----- ----- 0.657 RESID 18 (M): ----- -0.400 ----- ----- ----- 0.803 RESID 19 (A): ----- -0.140 ----- ----- ----- 0.681 RESID 20 (R): ----- 0.045 ----- ----- ----- 0.203 RESID 21 (R): ----- -0.032 ----- ----- ----- 0.132 RESID 22 (E): ----- 0.067 ----- ----- ----- -0.235 RESID 23 (G): ----- ----- ----- ----- ----- -0.167 RESID 24 (L): ----- 0.244 ----- ----- ----- 0.168 RESID 25 (S): ----- -0.192 ----- ----- ----- 0.073 RESID 26 (K): ----- -0.295 ----- ----- ----- 0.425 RESID 27 (S): ----- -0.413 ----- ----- ----- 0.969 RESID 28 (E): ----- 0.068 ----- ----- ----- 0.297 RESID 29 (M): ----- -0.155 ----- ----- ----- 0.410 RESID 30 (I): ----- -0.405 ----- ----- ----- 0.599 RESID 31 (N): ----- -0.257 ----- ----- ----- -0.752 RESID 32 (V): ----- -0.094 ----- ----- ----- 1.024 RESID 33 (A): ----- -0.318 ----- ----- ----- 0.491 RESID 34 (L): ----- -0.294 ----- ----- ----- 1.003 RESID 35 (Q): ----- 0.008 ----- ----- ----- 0.463 RESID 36 (H): ----- -0.249 ----- ----- ----- 0.265 RESID 37 (Y): ----- -0.223 ----- ----- ----- 0.025 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: 37 Average Difference: 0.077 +/- 0.281 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: 0.591 ppm Count: 36 Average Difference: -0.428 +/- 0.414 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.770 0.318 RESID 2 (W): H 9.010 9.010 8.351 0.659 RESID 3 (L): HA 4.690 4.690 4.698 -0.008 RESID 3 (L): H 9.506 9.506 8.575 0.931 RESID 4 (C): HA 5.805 5.805 4.903 0.902 RESID 4 (C): H 8.997 8.997 8.698 0.299 RESID 5 (I): HA 4.775 4.775 4.666 0.109 RESID 5 (I): H 9.319 9.319 8.401 0.918 RESID 6 (W): HA 4.356 4.356 4.968 -0.612 RESID 6 (W): H 8.606 8.606 8.402 0.204 RESID 7 (L): HA 4.528 4.528 4.437 0.091 RESID 7 (L): H 7.784 7.784 7.918 -0.134 RESID 8 (S): HA 4.275 4.275 3.935 0.340 RESID 8 (S): H 8.678 8.678 8.330 0.348 RESID 9 (D): HA 4.175 4.175 4.551 -0.376 RESID 9 (D): H 9.066 9.066 8.347 0.719 RESID 10 (Q): HA 3.958 3.958 4.279 -0.321 RESID 10 (Q): H 8.689 8.689 8.147 0.542 RESID 11 (T): HA 4.045 4.045 4.332 -0.287 RESID 11 (T): H 8.000 8.000 8.285 -0.285 RESID 12 (L): HA 3.832 3.832 3.933 -0.101 RESID 12 (L): H 8.482 8.482 8.051 0.431 RESID 13 (E): HA 4.031 4.031 3.964 0.067 RESID 13 (E): H 8.242 8.242 7.612 0.630 RESID 14 (D): HA 4.384 4.384 4.382 0.002 RESID 14 (D): H 8.128 8.128 8.164 -0.036 RESID 15 (L): HA 4.018 4.018 4.282 -0.264 RESID 15 (L): H 8.721 8.721 7.227 1.494 RESID 16 (E): HA 3.919 3.919 4.385 -0.466 RESID 16 (E): H 8.468 8.468 8.137 0.331 RESID 17 (K): HA 3.988 3.988 4.225 -0.237 RESID 17 (K): H 8.128 8.128 8.296 -0.168 RESID 18 (M): HA 4.115 4.115 4.472 -0.357 RESID 18 (M): H 8.403 8.403 7.650 0.753 RESID 19 (A): HA 3.783 3.783 4.094 -0.311 RESID 19 (A): H 8.719 8.719 8.247 0.472 RESID 20 (R): HA 4.121 4.121 4.174 -0.053 RESID 20 (R): H 7.889 7.889 7.652 0.237 RESID 21 (R): HA 4.080 4.080 4.092 -0.012 RESID 21 (R): H 7.968 7.968 8.696 -0.728 RESID 22 (E): HA 4.389 4.389 4.496 -0.107 RESID 22 (E): H 8.035 8.035 7.916 0.119 RESID 23 (G): H 7.912 7.912 8.130 -0.218 RESID 24 (L): HA 4.840 4.840 3.911 0.929 RESID 24 (L): H 8.149 8.149 7.651 0.498 RESID 25 (S): HA 4.563 4.563 4.384 0.179 RESID 25 (S): H 8.182 8.182 8.257 -0.075 RESID 26 (K): HA 3.697 3.697 3.944 -0.247 RESID 26 (K): H 9.270 9.270 8.848 0.422 RESID 27 (S): HA 3.972 3.972 4.283 -0.311 RESID 27 (S): H 8.615 8.615 8.241 0.374 RESID 28 (E): HA 4.169 4.169 3.962 0.207 RESID 28 (E): H 7.969 7.969 7.601 0.368 RESID 29 (M): HA 4.239 4.239 4.326 -0.087 RESID 29 (M): H 8.768 8.768 8.711 0.057 RESID 30 (I): HA 3.375 3.375 3.767 -0.392 RESID 30 (I): H 7.966 7.966 7.575 0.391 RESID 31 (N): HA 4.236 4.236 4.538 -0.302 RESID 31 (N): H 7.862 7.862 7.724 0.138 RESID 32 (V): HA 3.708 3.708 3.392 0.316 RESID 32 (V): H 8.463 8.463 7.807 0.656 RESID 33 (A): HA 3.815 3.815 4.062 -0.247 RESID 33 (A): H 8.285 8.285 7.574 0.711 RESID 34 (L): HA 3.952 3.952 4.293 -0.341 RESID 34 (L): H 8.506 8.506 7.535 0.971 RESID 35 (Q): HA 3.999 3.999 4.259 -0.260 RESID 35 (Q): H 8.340 8.340 7.909 0.431 RESID 36 (H): HA 4.525 4.525 4.757 -0.232 RESID 36 (H): H 7.859 7.859 8.335 -0.476 RESID 37 (Y): HA 4.298 4.298 4.606 -0.308 RESID 37 (Y): H 7.655 7.655 7.786 -0.131 N HA C CA CB H RESID 3 (L): ----- -0.008 ----- ----- ----- 0.931 RESID 4 (C): ----- 0.902 ----- ----- ----- 0.299 RESID 5 (I): ----- 0.109 ----- ----- ----- 0.918 RESID 6 (W): ----- -0.612 ----- ----- ----- 0.204 RESID 7 (L): ----- 0.091 ----- ----- ----- -0.134 RESID 8 (S): ----- 0.340 ----- ----- ----- 0.348 RESID 9 (D): ----- -0.376 ----- ----- ----- 0.719 RESID 10 (Q): ----- -0.321 ----- ----- ----- 0.542 RESID 11 (T): ----- -0.287 ----- ----- ----- -0.285 RESID 12 (L): ----- -0.101 ----- ----- ----- 0.431 RESID 13 (E): ----- 0.067 ----- ----- ----- 0.630 RESID 14 (D): ----- 0.002 ----- ----- ----- -0.036 RESID 15 (L): ----- -0.264 ----- ----- ----- 1.494 RESID 16 (E): ----- -0.466 ----- ----- ----- 0.331 RESID 17 (K): ----- -0.237 ----- ----- ----- -0.168 RESID 18 (M): ----- -0.357 ----- ----- ----- 0.753 RESID 19 (A): ----- -0.311 ----- ----- ----- 0.472 RESID 20 (R): ----- -0.053 ----- ----- ----- 0.237 RESID 21 (R): ----- -0.012 ----- ----- ----- -0.728 RESID 22 (E): ----- -0.107 ----- ----- ----- 0.119 RESID 23 (G): ----- ----- ----- ----- ----- -0.218 RESID 24 (L): ----- 0.929 ----- ----- ----- 0.498 RESID 25 (S): ----- 0.179 ----- ----- ----- -0.075 RESID 26 (K): ----- -0.247 ----- ----- ----- 0.422 RESID 27 (S): ----- -0.311 ----- ----- ----- 0.374 RESID 28 (E): ----- 0.207 ----- ----- ----- 0.368 RESID 29 (M): ----- -0.087 ----- ----- ----- 0.057 RESID 30 (I): ----- -0.392 ----- ----- ----- 0.391 RESID 31 (N): ----- -0.302 ----- ----- ----- 0.138 RESID 32 (V): ----- 0.316 ----- ----- ----- 0.656 RESID 33 (A): ----- -0.247 ----- ----- ----- 0.711 RESID 34 (L): ----- -0.341 ----- ----- ----- 0.971 RESID 35 (Q): ----- -0.260 ----- ----- ----- 0.431 RESID 36 (H): ----- -0.232 ----- ----- ----- -0.476 RESID 37 (Y): ----- -0.308 ----- ----- ----- -0.131 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 37 Average Difference: 0.092 +/- 0.336 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: 0.550 ppm Count: 36 Average Difference: -0.329 +/- 0.447 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.952 0.136 RESID 2 (W): H 9.010 9.010 8.269 0.741 RESID 3 (L): HA 4.690 4.690 4.780 -0.090 RESID 3 (L): H 9.506 9.506 8.401 1.105 RESID 4 (C): HA 5.805 5.805 4.966 0.839 RESID 4 (C): H 8.997 8.997 8.686 0.311 RESID 5 (I): HA 4.775 4.775 4.597 0.178 RESID 5 (I): H 9.319 9.319 8.432 0.887 RESID 6 (W): HA 4.356 4.356 4.980 -0.624 RESID 6 (W): H 8.606 8.606 8.422 0.184 RESID 7 (L): HA 4.528 4.528 4.472 0.056 RESID 7 (L): H 7.784 7.784 7.883 -0.099 RESID 8 (S): HA 4.275 4.275 4.099 0.176 RESID 8 (S): H 8.678 8.678 7.913 0.765 RESID 9 (D): HA 4.175 4.175 4.191 -0.016 RESID 9 (D): H 9.066 9.066 8.586 0.480 RESID 10 (Q): HA 3.958 3.958 4.017 -0.059 RESID 10 (Q): H 8.689 8.689 8.134 0.555 RESID 11 (T): HA 4.045 4.045 4.348 -0.303 RESID 11 (T): H 8.000 8.000 7.461 0.539 RESID 12 (L): HA 3.832 3.832 4.039 -0.207 RESID 12 (L): H 8.482 8.482 7.748 0.734 RESID 13 (E): HA 4.031 4.031 4.296 -0.265 RESID 13 (E): H 8.242 8.242 8.463 -0.221 RESID 14 (D): HA 4.384 4.384 4.390 -0.006 RESID 14 (D): H 8.128 8.128 7.609 0.519 RESID 15 (L): HA 4.018 4.018 4.295 -0.277 RESID 15 (L): H 8.721 8.721 7.678 1.043 RESID 16 (E): HA 3.919 3.919 4.336 -0.417 RESID 16 (E): H 8.468 8.468 8.283 0.185 RESID 17 (K): HA 3.988 3.988 4.122 -0.134 RESID 17 (K): H 8.128 8.128 7.407 0.721 RESID 18 (M): HA 4.115 4.115 4.375 -0.260 RESID 18 (M): H 8.403 8.403 7.494 0.909 RESID 19 (A): HA 3.783 3.783 4.058 -0.275 RESID 19 (A): H 8.719 8.719 8.095 0.624 RESID 20 (R): HA 4.121 4.121 4.074 0.047 RESID 20 (R): H 7.889 7.889 7.768 0.121 RESID 21 (R): HA 4.080 4.080 4.110 -0.030 RESID 21 (R): H 7.968 7.968 8.649 -0.681 RESID 22 (E): HA 4.389 4.389 4.496 -0.107 RESID 22 (E): H 8.035 8.035 8.063 -0.028 RESID 23 (G): H 7.912 7.912 7.838 0.074 RESID 24 (L): HA 4.840 4.840 3.906 0.934 RESID 24 (L): H 8.149 8.149 7.550 0.599 RESID 25 (S): HA 4.563 4.563 4.407 0.156 RESID 25 (S): H 8.182 8.182 8.313 -0.131 RESID 26 (K): HA 3.697 3.697 3.983 -0.286 RESID 26 (K): H 9.270 9.270 8.973 0.297 RESID 27 (S): HA 3.972 3.972 4.408 -0.436 RESID 27 (S): H 8.615 8.615 8.184 0.431 RESID 28 (E): HA 4.169 4.169 3.996 0.173 RESID 28 (E): H 7.969 7.969 7.569 0.400 RESID 29 (M): HA 4.239 4.239 4.283 -0.044 RESID 29 (M): H 8.768 8.768 8.681 0.087 RESID 30 (I): HA 3.375 3.375 3.773 -0.398 RESID 30 (I): H 7.966 7.966 7.399 0.567 RESID 31 (N): HA 4.236 4.236 4.451 -0.215 RESID 31 (N): H 7.862 7.862 8.525 -0.663 RESID 32 (V): HA 3.708 3.708 3.768 -0.060 RESID 32 (V): H 8.463 8.463 7.866 0.597 RESID 33 (A): HA 3.815 3.815 4.120 -0.305 RESID 33 (A): H 8.285 8.285 7.754 0.531 RESID 34 (L): HA 3.952 3.952 4.155 -0.203 RESID 34 (L): H 8.506 8.506 7.602 0.904 RESID 35 (Q): HA 3.999 3.999 4.078 -0.079 RESID 35 (Q): H 8.340 8.340 7.847 0.493 RESID 36 (H): HA 4.525 4.525 4.620 -0.095 RESID 36 (H): H 7.859 7.859 7.677 0.182 RESID 37 (Y): HA 4.298 4.298 4.065 0.233 RESID 37 (Y): H 7.655 7.655 8.138 -0.483 N HA C CA CB H RESID 3 (L): ----- -0.090 ----- ----- ----- 1.105 RESID 4 (C): ----- 0.839 ----- ----- ----- 0.311 RESID 5 (I): ----- 0.178 ----- ----- ----- 0.887 RESID 6 (W): ----- -0.624 ----- ----- ----- 0.184 RESID 7 (L): ----- 0.056 ----- ----- ----- -0.099 RESID 8 (S): ----- 0.176 ----- ----- ----- 0.765 RESID 9 (D): ----- -0.016 ----- ----- ----- 0.480 RESID 10 (Q): ----- -0.059 ----- ----- ----- 0.555 RESID 11 (T): ----- -0.303 ----- ----- ----- 0.539 RESID 12 (L): ----- -0.207 ----- ----- ----- 0.734 RESID 13 (E): ----- -0.265 ----- ----- ----- -0.221 RESID 14 (D): ----- -0.006 ----- ----- ----- 0.519 RESID 15 (L): ----- -0.277 ----- ----- ----- 1.043 RESID 16 (E): ----- -0.417 ----- ----- ----- 0.185 RESID 17 (K): ----- -0.134 ----- ----- ----- 0.721 RESID 18 (M): ----- -0.260 ----- ----- ----- 0.909 RESID 19 (A): ----- -0.275 ----- ----- ----- 0.624 RESID 20 (R): ----- 0.047 ----- ----- ----- 0.121 RESID 21 (R): ----- -0.030 ----- ----- ----- -0.681 RESID 22 (E): ----- -0.107 ----- ----- ----- -0.028 RESID 23 (G): ----- ----- ----- ----- ----- 0.074 RESID 24 (L): ----- 0.934 ----- ----- ----- 0.599 RESID 25 (S): ----- 0.156 ----- ----- ----- -0.131 RESID 26 (K): ----- -0.286 ----- ----- ----- 0.297 RESID 27 (S): ----- -0.436 ----- ----- ----- 0.431 RESID 28 (E): ----- 0.173 ----- ----- ----- 0.400 RESID 29 (M): ----- -0.044 ----- ----- ----- 0.087 RESID 30 (I): ----- -0.398 ----- ----- ----- 0.567 RESID 31 (N): ----- -0.215 ----- ----- ----- -0.663 RESID 32 (V): ----- -0.060 ----- ----- ----- 0.597 RESID 33 (A): ----- -0.305 ----- ----- ----- 0.531 RESID 34 (L): ----- -0.203 ----- ----- ----- 0.904 RESID 35 (Q): ----- -0.079 ----- ----- ----- 0.493 RESID 36 (H): ----- -0.095 ----- ----- ----- 0.182 RESID 37 (Y): ----- 0.233 ----- ----- ----- -0.483 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 37 Average Difference: 0.077 +/- 0.307 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: 0.574 ppm Count: 36 Average Difference: -0.369 +/- 0.446 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.892 0.196 RESID 2 (W): H 9.010 9.010 8.353 0.657 RESID 3 (L): HA 4.690 4.690 4.699 -0.009 RESID 3 (L): H 9.506 9.506 8.570 0.936 RESID 4 (C): HA 5.805 5.805 4.925 0.880 RESID 4 (C): H 8.997 8.997 8.645 0.352 RESID 5 (I): HA 4.775 4.775 4.629 0.146 RESID 5 (I): H 9.319 9.319 8.462 0.857 RESID 6 (W): HA 4.356 4.356 4.965 -0.609 RESID 6 (W): H 8.606 8.606 8.449 0.157 RESID 7 (L): HA 4.528 4.528 4.570 -0.042 RESID 7 (L): H 7.784 7.784 7.892 -0.108 RESID 8 (S): HA 4.275 4.275 4.124 0.151 RESID 8 (S): H 8.678 8.678 8.343 0.335 RESID 9 (D): HA 4.175 4.175 4.344 -0.169 RESID 9 (D): H 9.066 9.066 8.067 0.999 RESID 10 (Q): HA 3.958 3.958 3.966 -0.008 RESID 10 (Q): H 8.689 8.689 8.668 0.021 RESID 11 (T): HA 4.045 4.045 4.224 -0.179 RESID 11 (T): H 8.000 8.000 7.777 0.223 RESID 12 (L): HA 3.832 3.832 4.095 -0.263 RESID 12 (L): H 8.482 8.482 7.990 0.492 RESID 13 (E): HA 4.031 4.031 4.007 0.024 RESID 13 (E): H 8.242 8.242 8.089 0.153 RESID 14 (D): HA 4.384 4.384 4.364 0.020 RESID 14 (D): H 8.128 8.128 8.476 -0.348 RESID 15 (L): HA 4.018 4.018 4.307 -0.289 RESID 15 (L): H 8.721 8.721 7.416 1.305 RESID 16 (E): HA 3.919 3.919 4.149 -0.230 RESID 16 (E): H 8.468 8.468 7.565 0.903 RESID 17 (K): HA 3.988 3.988 4.404 -0.416 RESID 17 (K): H 8.128 8.128 8.366 -0.238 RESID 18 (M): HA 4.115 4.115 4.454 -0.339 RESID 18 (M): H 8.403 8.403 7.762 0.641 RESID 19 (A): HA 3.783 3.783 4.115 -0.332 RESID 19 (A): H 8.719 8.719 8.340 0.379 RESID 20 (R): HA 4.121 4.121 4.104 0.017 RESID 20 (R): H 7.889 7.889 8.047 -0.158 RESID 21 (R): HA 4.080 4.080 4.097 -0.017 RESID 21 (R): H 7.968 7.968 8.535 -0.567 RESID 22 (E): HA 4.389 4.389 4.502 -0.113 RESID 22 (E): H 8.035 8.035 8.084 -0.049 RESID 23 (G): H 7.912 7.912 7.735 0.177 RESID 24 (L): HA 4.840 4.840 3.884 0.956 RESID 24 (L): H 8.149 8.149 7.489 0.660 RESID 25 (S): HA 4.563 4.563 4.486 0.077 RESID 25 (S): H 8.182 8.182 8.131 0.051 RESID 26 (K): HA 3.697 3.697 3.987 -0.290 RESID 26 (K): H 9.270 9.270 8.967 0.303 RESID 27 (S): HA 3.972 3.972 4.381 -0.409 RESID 27 (S): H 8.615 8.615 8.131 0.484 RESID 28 (E): HA 4.169 4.169 4.079 0.090 RESID 28 (E): H 7.969 7.969 8.305 -0.336 RESID 29 (M): HA 4.239 4.239 4.321 -0.082 RESID 29 (M): H 8.768 8.768 8.982 -0.214 RESID 30 (I): HA 3.375 3.375 3.826 -0.451 RESID 30 (I): H 7.966 7.966 7.612 0.354 RESID 31 (N): HA 4.236 4.236 4.523 -0.287 RESID 31 (N): H 7.862 7.862 7.821 0.041 RESID 32 (V): HA 3.708 3.708 3.742 -0.034 RESID 32 (V): H 8.463 8.463 8.027 0.436 RESID 33 (A): HA 3.815 3.815 4.090 -0.275 RESID 33 (A): H 8.285 8.285 7.888 0.397 RESID 34 (L): HA 3.952 3.952 4.402 -0.450 RESID 34 (L): H 8.506 8.506 7.747 0.759 RESID 35 (Q): HA 3.999 3.999 3.963 0.036 RESID 35 (Q): H 8.340 8.340 7.795 0.545 RESID 36 (H): HA 4.525 4.525 4.753 -0.228 RESID 36 (H): H 7.859 7.859 7.607 0.252 RESID 37 (Y): HA 4.298 4.298 4.510 -0.211 RESID 37 (Y): H 7.655 7.655 7.708 -0.053 N HA C CA CB H RESID 3 (L): ----- -0.009 ----- ----- ----- 0.936 RESID 4 (C): ----- 0.880 ----- ----- ----- 0.352 RESID 5 (I): ----- 0.146 ----- ----- ----- 0.857 RESID 6 (W): ----- -0.609 ----- ----- ----- 0.157 RESID 7 (L): ----- -0.042 ----- ----- ----- -0.108 RESID 8 (S): ----- 0.151 ----- ----- ----- 0.335 RESID 9 (D): ----- -0.169 ----- ----- ----- 0.999 RESID 10 (Q): ----- -0.008 ----- ----- ----- 0.021 RESID 11 (T): ----- -0.179 ----- ----- ----- 0.223 RESID 12 (L): ----- -0.263 ----- ----- ----- 0.492 RESID 13 (E): ----- 0.024 ----- ----- ----- 0.153 RESID 14 (D): ----- 0.020 ----- ----- ----- -0.348 RESID 15 (L): ----- -0.289 ----- ----- ----- 1.305 RESID 16 (E): ----- -0.230 ----- ----- ----- 0.903 RESID 17 (K): ----- -0.416 ----- ----- ----- -0.238 RESID 18 (M): ----- -0.339 ----- ----- ----- 0.641 RESID 19 (A): ----- -0.332 ----- ----- ----- 0.379 RESID 20 (R): ----- 0.017 ----- ----- ----- -0.158 RESID 21 (R): ----- -0.017 ----- ----- ----- -0.567 RESID 22 (E): ----- -0.113 ----- ----- ----- -0.049 RESID 23 (G): ----- ----- ----- ----- ----- 0.177 RESID 24 (L): ----- 0.956 ----- ----- ----- 0.660 RESID 25 (S): ----- 0.077 ----- ----- ----- 0.051 RESID 26 (K): ----- -0.290 ----- ----- ----- 0.303 RESID 27 (S): ----- -0.409 ----- ----- ----- 0.484 RESID 28 (E): ----- 0.090 ----- ----- ----- -0.336 RESID 29 (M): ----- -0.082 ----- ----- ----- -0.214 RESID 30 (I): ----- -0.451 ----- ----- ----- 0.354 RESID 31 (N): ----- -0.287 ----- ----- ----- 0.041 RESID 32 (V): ----- -0.034 ----- ----- ----- 0.436 RESID 33 (A): ----- -0.275 ----- ----- ----- 0.397 RESID 34 (L): ----- -0.450 ----- ----- ----- 0.759 RESID 35 (Q): ----- 0.036 ----- ----- ----- 0.545 RESID 36 (H): ----- -0.228 ----- ----- ----- 0.252 RESID 37 (Y): ----- -0.211 ----- ----- ----- -0.053 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 37 Average Difference: 0.101 +/- 0.314 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: 0.516 ppm Count: 36 Average Difference: -0.300 +/- 0.426 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.961 0.127 RESID 2 (W): H 9.010 9.010 8.256 0.754 RESID 3 (L): HA 4.690 4.690 4.783 -0.093 RESID 3 (L): H 9.506 9.506 8.460 1.046 RESID 4 (C): HA 5.805 5.805 4.993 0.812 RESID 4 (C): H 8.997 8.997 8.719 0.278 RESID 5 (I): HA 4.775 4.775 4.656 0.119 RESID 5 (I): H 9.319 9.319 8.454 0.865 RESID 6 (W): HA 4.356 4.356 4.957 -0.601 RESID 6 (W): H 8.606 8.606 8.392 0.214 RESID 7 (L): HA 4.528 4.528 4.545 -0.017 RESID 7 (L): H 7.784 7.784 7.908 -0.124 RESID 8 (S): HA 4.275 4.275 3.978 0.297 RESID 8 (S): H 8.678 8.678 8.193 0.485 RESID 9 (D): HA 4.175 4.175 4.591 -0.416 RESID 9 (D): H 9.066 9.066 8.194 0.872 RESID 10 (Q): HA 3.958 3.958 4.060 -0.102 RESID 10 (Q): H 8.689 8.689 8.765 -0.076 RESID 11 (T): HA 4.045 4.045 4.251 -0.206 RESID 11 (T): H 8.000 8.000 7.827 0.173 RESID 12 (L): HA 3.832 3.832 3.948 -0.116 RESID 12 (L): H 8.482 8.482 8.261 0.221 RESID 13 (E): HA 4.031 4.031 3.959 0.072 RESID 13 (E): H 8.242 8.242 8.281 -0.039 RESID 14 (D): HA 4.384 4.384 4.391 -0.007 RESID 14 (D): H 8.128 8.128 8.562 -0.434 RESID 15 (L): HA 4.018 4.018 4.173 -0.155 RESID 15 (L): H 8.721 8.721 7.187 1.534 RESID 16 (E): HA 3.919 3.919 4.127 -0.208 RESID 16 (E): H 8.468 8.468 7.993 0.475 RESID 17 (K): HA 3.988 3.988 4.257 -0.269 RESID 17 (K): H 8.128 8.128 7.938 0.190 RESID 18 (M): HA 4.115 4.115 4.403 -0.288 RESID 18 (M): H 8.403 8.403 7.565 0.838 RESID 19 (A): HA 3.783 3.783 4.292 -0.509 RESID 19 (A): H 8.719 8.719 7.533 1.186 RESID 20 (R): HA 4.121 4.121 4.002 0.119 RESID 20 (R): H 7.889 7.889 7.769 0.120 RESID 21 (R): HA 4.080 4.080 4.048 0.032 RESID 21 (R): H 7.968 7.968 7.995 -0.027 RESID 22 (E): HA 4.389 4.389 4.228 0.161 RESID 22 (E): H 8.035 8.035 8.153 -0.118 RESID 23 (G): H 7.912 7.912 8.099 -0.187 RESID 24 (L): HA 4.840 4.840 4.783 0.057 RESID 24 (L): H 8.149 8.149 7.433 0.716 RESID 25 (S): HA 4.563 4.563 4.715 -0.152 RESID 25 (S): H 8.182 8.182 8.265 -0.083 RESID 26 (K): HA 3.697 3.697 3.967 -0.270 RESID 26 (K): H 9.270 9.270 8.736 0.534 RESID 27 (S): HA 3.972 3.972 4.347 -0.375 RESID 27 (S): H 8.615 8.615 8.148 0.467 RESID 28 (E): HA 4.169 4.169 4.092 0.077 RESID 28 (E): H 7.969 7.969 8.575 -0.606 RESID 29 (M): HA 4.239 4.239 4.290 -0.051 RESID 29 (M): H 8.768 8.768 8.448 0.320 RESID 30 (I): HA 3.375 3.375 3.737 -0.362 RESID 30 (I): H 7.966 7.966 7.689 0.277 RESID 31 (N): HA 4.236 4.236 4.476 -0.240 RESID 31 (N): H 7.862 7.862 8.643 -0.781 RESID 32 (V): HA 3.708 3.708 3.801 -0.093 RESID 32 (V): H 8.463 8.463 7.630 0.833 RESID 33 (A): HA 3.815 3.815 4.189 -0.374 RESID 33 (A): H 8.285 8.285 7.777 0.508 RESID 34 (L): HA 3.952 3.952 4.284 -0.332 RESID 34 (L): H 8.506 8.506 7.533 0.973 RESID 35 (Q): HA 3.999 3.999 4.069 -0.070 RESID 35 (Q): H 8.340 8.340 7.709 0.631 RESID 36 (H): HA 4.525 4.525 4.755 -0.230 RESID 36 (H): H 7.859 7.859 7.668 0.191 RESID 37 (Y): HA 4.298 4.298 4.443 -0.145 RESID 37 (Y): H 7.655 7.655 7.536 0.119 N HA C CA CB H RESID 3 (L): ----- -0.093 ----- ----- ----- 1.046 RESID 4 (C): ----- 0.812 ----- ----- ----- 0.278 RESID 5 (I): ----- 0.119 ----- ----- ----- 0.865 RESID 6 (W): ----- -0.601 ----- ----- ----- 0.214 RESID 7 (L): ----- -0.017 ----- ----- ----- -0.124 RESID 8 (S): ----- 0.297 ----- ----- ----- 0.485 RESID 9 (D): ----- -0.416 ----- ----- ----- 0.872 RESID 10 (Q): ----- -0.102 ----- ----- ----- -0.076 RESID 11 (T): ----- -0.206 ----- ----- ----- 0.173 RESID 12 (L): ----- -0.116 ----- ----- ----- 0.221 RESID 13 (E): ----- 0.072 ----- ----- ----- -0.039 RESID 14 (D): ----- -0.007 ----- ----- ----- -0.434 RESID 15 (L): ----- -0.155 ----- ----- ----- 1.534 RESID 16 (E): ----- -0.208 ----- ----- ----- 0.475 RESID 17 (K): ----- -0.269 ----- ----- ----- 0.190 RESID 18 (M): ----- -0.288 ----- ----- ----- 0.838 RESID 19 (A): ----- -0.509 ----- ----- ----- 1.186 RESID 20 (R): ----- 0.119 ----- ----- ----- 0.120 RESID 21 (R): ----- 0.032 ----- ----- ----- -0.027 RESID 22 (E): ----- 0.161 ----- ----- ----- -0.118 RESID 23 (G): ----- ----- ----- ----- ----- -0.187 RESID 24 (L): ----- 0.057 ----- ----- ----- 0.716 RESID 25 (S): ----- -0.152 ----- ----- ----- -0.083 RESID 26 (K): ----- -0.270 ----- ----- ----- 0.534 RESID 27 (S): ----- -0.375 ----- ----- ----- 0.467 RESID 28 (E): ----- 0.077 ----- ----- ----- -0.606 RESID 29 (M): ----- -0.051 ----- ----- ----- 0.320 RESID 30 (I): ----- -0.362 ----- ----- ----- 0.277 RESID 31 (N): ----- -0.240 ----- ----- ----- -0.781 RESID 32 (V): ----- -0.093 ----- ----- ----- 0.833 RESID 33 (A): ----- -0.374 ----- ----- ----- 0.508 RESID 34 (L): ----- -0.332 ----- ----- ----- 0.973 RESID 35 (Q): ----- -0.070 ----- ----- ----- 0.631 RESID 36 (H): ----- -0.230 ----- ----- ----- 0.191 RESID 37 (Y): ----- -0.145 ----- ----- ----- 0.119 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 37 Average Difference: 0.087 +/- 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: 0.604 ppm Count: 36 Average Difference: -0.343 +/- 0.504 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.704 0.384 RESID 2 (W): H 9.010 9.010 8.296 0.714 RESID 3 (L): HA 4.690 4.690 4.755 -0.065 RESID 3 (L): H 9.506 9.506 8.369 1.137 RESID 4 (C): HA 5.805 5.805 4.985 0.820 RESID 4 (C): H 8.997 8.997 8.686 0.311 RESID 5 (I): HA 4.775 4.775 4.619 0.156 RESID 5 (I): H 9.319 9.319 8.417 0.902 RESID 6 (W): HA 4.356 4.356 4.993 -0.637 RESID 6 (W): H 8.606 8.606 8.359 0.247 RESID 7 (L): HA 4.528 4.528 4.452 0.076 RESID 7 (L): H 7.784 7.784 7.888 -0.104 RESID 8 (S): HA 4.275 4.275 4.049 0.226 RESID 8 (S): H 8.678 8.678 7.891 0.787 RESID 9 (D): HA 4.175 4.175 4.218 -0.043 RESID 9 (D): H 9.066 9.066 8.688 0.378 RESID 10 (Q): HA 3.958 3.958 4.007 -0.049 RESID 10 (Q): H 8.689 8.689 8.630 0.059 RESID 11 (T): HA 4.045 4.045 4.269 -0.224 RESID 11 (T): H 8.000 8.000 7.606 0.394 RESID 12 (L): HA 3.832 3.832 3.870 -0.038 RESID 12 (L): H 8.482 8.482 8.103 0.379 RESID 13 (E): HA 4.031 4.031 3.926 0.105 RESID 13 (E): H 8.242 8.242 8.373 -0.131 RESID 14 (D): HA 4.384 4.384 4.401 -0.017 RESID 14 (D): H 8.128 8.128 7.539 0.589 RESID 15 (L): HA 4.018 4.018 4.215 -0.197 RESID 15 (L): H 8.721 8.721 8.162 0.559 RESID 16 (E): HA 3.919 3.919 4.427 -0.508 RESID 16 (E): H 8.468 8.468 7.808 0.660 RESID 17 (K): HA 3.988 3.988 4.250 -0.262 RESID 17 (K): H 8.128 8.128 7.595 0.533 RESID 18 (M): HA 4.115 4.115 4.620 -0.505 RESID 18 (M): H 8.403 8.403 7.868 0.535 RESID 19 (A): HA 3.783 3.783 4.437 -0.654 RESID 19 (A): H 8.719 8.719 7.285 1.434 RESID 20 (R): HA 4.121 4.121 4.181 -0.060 RESID 20 (R): H 7.889 7.889 7.664 0.225 RESID 21 (R): HA 4.080 4.080 4.091 -0.011 RESID 21 (R): H 7.968 7.968 8.400 -0.432 RESID 22 (E): HA 4.389 4.389 4.257 0.132 RESID 22 (E): H 8.035 8.035 8.195 -0.160 RESID 23 (G): H 7.912 7.912 7.991 -0.079 RESID 24 (L): HA 4.840 4.840 4.725 0.115 RESID 24 (L): H 8.149 8.149 7.859 0.290 RESID 25 (S): HA 4.563 4.563 4.777 -0.214 RESID 25 (S): H 8.182 8.182 8.261 -0.079 RESID 26 (K): HA 3.697 3.697 3.963 -0.266 RESID 26 (K): H 9.270 9.270 8.912 0.358 RESID 27 (S): HA 3.972 3.972 4.329 -0.357 RESID 27 (S): H 8.615 8.615 8.072 0.543 RESID 28 (E): HA 4.169 4.169 4.073 0.096 RESID 28 (E): H 7.969 7.969 8.429 -0.460 RESID 29 (M): HA 4.239 4.239 4.336 -0.097 RESID 29 (M): H 8.768 8.768 8.493 0.275 RESID 30 (I): HA 3.375 3.375 3.791 -0.416 RESID 30 (I): H 7.966 7.966 7.479 0.487 RESID 31 (N): HA 4.236 4.236 4.587 -0.351 RESID 31 (N): H 7.862 7.862 7.613 0.249 RESID 32 (V): HA 3.708 3.708 3.586 0.122 RESID 32 (V): H 8.463 8.463 7.653 0.810 RESID 33 (A): HA 3.815 3.815 3.518 0.297 RESID 33 (A): H 8.285 8.285 7.907 0.378 RESID 34 (L): HA 3.952 3.952 4.095 -0.143 RESID 34 (L): H 8.506 8.506 7.800 0.706 RESID 35 (Q): HA 3.999 3.999 4.034 -0.035 RESID 35 (Q): H 8.340 8.340 7.804 0.536 RESID 36 (H): HA 4.525 4.525 4.650 -0.125 RESID 36 (H): H 7.859 7.859 7.908 -0.049 RESID 37 (Y): HA 4.298 4.298 4.179 0.119 RESID 37 (Y): H 7.655 7.655 7.462 0.193 N HA C CA CB H RESID 3 (L): ----- -0.065 ----- ----- ----- 1.137 RESID 4 (C): ----- 0.820 ----- ----- ----- 0.311 RESID 5 (I): ----- 0.156 ----- ----- ----- 0.902 RESID 6 (W): ----- -0.637 ----- ----- ----- 0.247 RESID 7 (L): ----- 0.076 ----- ----- ----- -0.104 RESID 8 (S): ----- 0.226 ----- ----- ----- 0.787 RESID 9 (D): ----- -0.043 ----- ----- ----- 0.378 RESID 10 (Q): ----- -0.049 ----- ----- ----- 0.059 RESID 11 (T): ----- -0.224 ----- ----- ----- 0.394 RESID 12 (L): ----- -0.038 ----- ----- ----- 0.379 RESID 13 (E): ----- 0.105 ----- ----- ----- -0.131 RESID 14 (D): ----- -0.017 ----- ----- ----- 0.589 RESID 15 (L): ----- -0.197 ----- ----- ----- 0.559 RESID 16 (E): ----- -0.508 ----- ----- ----- 0.660 RESID 17 (K): ----- -0.262 ----- ----- ----- 0.533 RESID 18 (M): ----- -0.505 ----- ----- ----- 0.535 RESID 19 (A): ----- -0.654 ----- ----- ----- 1.434 RESID 20 (R): ----- -0.060 ----- ----- ----- 0.225 RESID 21 (R): ----- -0.011 ----- ----- ----- -0.432 RESID 22 (E): ----- 0.132 ----- ----- ----- -0.160 RESID 23 (G): ----- ----- ----- ----- ----- -0.079 RESID 24 (L): ----- 0.115 ----- ----- ----- 0.290 RESID 25 (S): ----- -0.214 ----- ----- ----- -0.079 RESID 26 (K): ----- -0.266 ----- ----- ----- 0.358 RESID 27 (S): ----- -0.357 ----- ----- ----- 0.543 RESID 28 (E): ----- 0.096 ----- ----- ----- -0.460 RESID 29 (M): ----- -0.097 ----- ----- ----- 0.275 RESID 30 (I): ----- -0.416 ----- ----- ----- 0.487 RESID 31 (N): ----- -0.351 ----- ----- ----- 0.249 RESID 32 (V): ----- 0.122 ----- ----- ----- 0.810 RESID 33 (A): ----- 0.297 ----- ----- ----- 0.378 RESID 34 (L): ----- -0.143 ----- ----- ----- 0.706 RESID 35 (Q): ----- -0.035 ----- ----- ----- 0.536 RESID 36 (H): ----- -0.125 ----- ----- ----- -0.049 RESID 37 (Y): ----- 0.119 ----- ----- ----- 0.193 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 37 Average Difference: 0.059 +/- 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: 0.542 ppm Count: 36 Average Difference: -0.366 +/- 0.406 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.807 0.281 RESID 2 (W): H 9.010 9.010 8.288 0.722 RESID 3 (L): HA 4.690 4.690 4.782 -0.092 RESID 3 (L): H 9.506 9.506 8.434 1.072 RESID 4 (C): HA 5.805 5.805 4.960 0.845 RESID 4 (C): H 8.997 8.997 8.708 0.289 RESID 5 (I): HA 4.775 4.775 4.528 0.247 RESID 5 (I): H 9.319 9.319 8.384 0.935 RESID 6 (W): HA 4.356 4.356 4.995 -0.639 RESID 6 (W): H 8.606 8.606 8.363 0.243 RESID 7 (L): HA 4.528 4.528 4.559 -0.031 RESID 7 (L): H 7.784 7.784 8.018 -0.234 RESID 8 (S): HA 4.275 4.275 4.128 0.147 RESID 8 (S): H 8.678 8.678 8.309 0.369 RESID 9 (D): HA 4.175 4.175 4.438 -0.263 RESID 9 (D): H 9.066 9.066 8.151 0.915 RESID 10 (Q): HA 3.958 3.958 3.977 -0.019 RESID 10 (Q): H 8.689 8.689 8.729 -0.040 RESID 11 (T): HA 4.045 4.045 4.261 -0.216 RESID 11 (T): H 8.000 8.000 7.713 0.287 RESID 12 (L): HA 3.832 3.832 4.065 -0.233 RESID 12 (L): H 8.482 8.482 7.687 0.795 RESID 13 (E): HA 4.031 4.031 4.027 0.004 RESID 13 (E): H 8.242 8.242 8.180 0.062 RESID 14 (D): HA 4.384 4.384 4.416 -0.032 RESID 14 (D): H 8.128 8.128 8.376 -0.248 RESID 15 (L): HA 4.018 4.018 4.401 -0.383 RESID 15 (L): H 8.721 8.721 7.568 1.153 RESID 16 (E): HA 3.919 3.919 4.182 -0.263 RESID 16 (E): H 8.468 8.468 7.645 0.823 RESID 17 (K): HA 3.988 3.988 4.348 -0.360 RESID 17 (K): H 8.128 8.128 8.385 -0.257 RESID 18 (M): HA 4.115 4.115 4.644 -0.529 RESID 18 (M): H 8.403 8.403 7.541 0.862 RESID 19 (A): HA 3.783 3.783 3.915 -0.132 RESID 19 (A): H 8.719 8.719 8.272 0.447 RESID 20 (R): HA 4.121 4.121 4.036 0.085 RESID 20 (R): H 7.889 7.889 8.368 -0.479 RESID 21 (R): HA 4.080 4.080 4.104 -0.024 RESID 21 (R): H 7.968 7.968 8.281 -0.313 RESID 22 (E): HA 4.389 4.389 4.349 0.040 RESID 22 (E): H 8.035 8.035 8.302 -0.267 RESID 23 (G): H 7.912 7.912 8.084 -0.172 RESID 24 (L): HA 4.840 4.840 4.566 0.274 RESID 24 (L): H 8.149 8.149 7.907 0.242 RESID 25 (S): HA 4.563 4.563 4.745 -0.182 RESID 25 (S): H 8.182 8.182 8.053 0.129 RESID 26 (K): HA 3.697 3.697 3.918 -0.221 RESID 26 (K): H 9.270 9.270 8.794 0.476 RESID 27 (S): HA 3.972 3.972 4.384 -0.412 RESID 27 (S): H 8.615 8.615 8.151 0.464 RESID 28 (E): HA 4.169 4.169 4.167 0.002 RESID 28 (E): H 7.969 7.969 8.592 -0.623 RESID 29 (M): HA 4.239 4.239 4.420 -0.181 RESID 29 (M): H 8.768 8.768 8.279 0.489 RESID 30 (I): HA 3.375 3.375 3.760 -0.385 RESID 30 (I): H 7.966 7.966 7.488 0.478 RESID 31 (N): HA 4.236 4.236 4.446 -0.210 RESID 31 (N): H 7.862 7.862 8.693 -0.831 RESID 32 (V): HA 3.708 3.708 3.810 -0.102 RESID 32 (V): H 8.463 8.463 7.499 0.964 RESID 33 (A): HA 3.815 3.815 4.053 -0.238 RESID 33 (A): H 8.285 8.285 7.751 0.534 RESID 34 (L): HA 3.952 3.952 4.168 -0.216 RESID 34 (L): H 8.506 8.506 7.477 1.029 RESID 35 (Q): HA 3.999 3.999 3.997 0.002 RESID 35 (Q): H 8.340 8.340 7.794 0.546 RESID 36 (H): HA 4.525 4.525 4.762 -0.237 RESID 36 (H): H 7.859 7.859 7.675 0.184 RESID 37 (Y): HA 4.298 4.298 4.446 -0.148 RESID 37 (Y): H 7.655 7.655 7.722 -0.067 N HA C CA CB H RESID 3 (L): ----- -0.092 ----- ----- ----- 1.072 RESID 4 (C): ----- 0.845 ----- ----- ----- 0.289 RESID 5 (I): ----- 0.247 ----- ----- ----- 0.935 RESID 6 (W): ----- -0.639 ----- ----- ----- 0.243 RESID 7 (L): ----- -0.031 ----- ----- ----- -0.234 RESID 8 (S): ----- 0.147 ----- ----- ----- 0.369 RESID 9 (D): ----- -0.263 ----- ----- ----- 0.915 RESID 10 (Q): ----- -0.019 ----- ----- ----- -0.040 RESID 11 (T): ----- -0.216 ----- ----- ----- 0.287 RESID 12 (L): ----- -0.233 ----- ----- ----- 0.795 RESID 13 (E): ----- 0.004 ----- ----- ----- 0.062 RESID 14 (D): ----- -0.032 ----- ----- ----- -0.248 RESID 15 (L): ----- -0.383 ----- ----- ----- 1.153 RESID 16 (E): ----- -0.263 ----- ----- ----- 0.823 RESID 17 (K): ----- -0.360 ----- ----- ----- -0.257 RESID 18 (M): ----- -0.529 ----- ----- ----- 0.862 RESID 19 (A): ----- -0.132 ----- ----- ----- 0.447 RESID 20 (R): ----- 0.085 ----- ----- ----- -0.479 RESID 21 (R): ----- -0.024 ----- ----- ----- -0.313 RESID 22 (E): ----- 0.040 ----- ----- ----- -0.267 RESID 23 (G): ----- ----- ----- ----- ----- -0.172 RESID 24 (L): ----- 0.274 ----- ----- ----- 0.242 RESID 25 (S): ----- -0.182 ----- ----- ----- 0.129 RESID 26 (K): ----- -0.221 ----- ----- ----- 0.476 RESID 27 (S): ----- -0.412 ----- ----- ----- 0.464 RESID 28 (E): ----- 0.002 ----- ----- ----- -0.623 RESID 29 (M): ----- -0.181 ----- ----- ----- 0.489 RESID 30 (I): ----- -0.385 ----- ----- ----- 0.478 RESID 31 (N): ----- -0.210 ----- ----- ----- -0.831 RESID 32 (V): ----- -0.102 ----- ----- ----- 0.964 RESID 33 (A): ----- -0.238 ----- ----- ----- 0.534 RESID 34 (L): ----- -0.216 ----- ----- ----- 1.029 RESID 35 (Q): ----- 0.002 ----- ----- ----- 0.546 RESID 36 (H): ----- -0.237 ----- ----- ----- 0.184 RESID 37 (Y): ----- -0.148 ----- ----- ----- -0.067 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 37 Average Difference: 0.081 +/- 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: 0.592 ppm Count: 36 Average Difference: -0.305 +/- 0.515 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.697 0.391 RESID 2 (W): H 9.010 9.010 8.275 0.735 RESID 3 (L): HA 4.690 4.690 4.753 -0.063 RESID 3 (L): H 9.506 9.506 8.336 1.170 RESID 4 (C): HA 5.805 5.805 4.985 0.820 RESID 4 (C): H 8.997 8.997 8.680 0.317 RESID 5 (I): HA 4.775 4.775 4.644 0.131 RESID 5 (I): H 9.319 9.319 8.427 0.892 RESID 6 (W): HA 4.356 4.356 5.009 -0.653 RESID 6 (W): H 8.606 8.606 8.348 0.258 RESID 7 (L): HA 4.528 4.528 4.430 0.098 RESID 7 (L): H 7.784 7.784 7.918 -0.134 RESID 8 (S): HA 4.275 4.275 4.082 0.193 RESID 8 (S): H 8.678 8.678 8.043 0.635 RESID 9 (D): HA 4.175 4.175 4.294 -0.119 RESID 9 (D): H 9.066 9.066 8.722 0.344 RESID 10 (Q): HA 3.958 3.958 4.302 -0.344 RESID 10 (Q): H 8.689 8.689 8.185 0.504 RESID 11 (T): HA 4.045 4.045 4.272 -0.227 RESID 11 (T): H 8.000 8.000 8.094 -0.094 RESID 12 (L): HA 3.832 3.832 4.131 -0.299 RESID 12 (L): H 8.482 8.482 8.505 -0.023 RESID 13 (E): HA 4.031 4.031 4.276 -0.245 RESID 13 (E): H 8.242 8.242 7.451 0.791 RESID 14 (D): HA 4.384 4.384 4.346 0.038 RESID 14 (D): H 8.128 8.128 7.891 0.237 RESID 15 (L): HA 4.018 4.018 4.058 -0.040 RESID 15 (L): H 8.721 8.721 7.808 0.913 RESID 16 (E): HA 3.919 3.919 4.061 -0.142 RESID 16 (E): H 8.468 8.468 8.631 -0.163 RESID 17 (K): HA 3.988 3.988 4.114 -0.126 RESID 17 (K): H 8.128 8.128 7.798 0.330 RESID 18 (M): HA 4.115 4.115 4.497 -0.382 RESID 18 (M): H 8.403 8.403 7.383 1.020 RESID 19 (A): HA 3.783 3.783 3.940 -0.157 RESID 19 (A): H 8.719 8.719 8.057 0.662 RESID 20 (R): HA 4.121 4.121 4.016 0.105 RESID 20 (R): H 7.889 7.889 7.789 0.100 RESID 21 (R): HA 4.080 4.080 4.089 -0.009 RESID 21 (R): H 7.968 7.968 7.912 0.056 RESID 22 (E): HA 4.389 4.389 4.348 0.041 RESID 22 (E): H 8.035 8.035 8.282 -0.247 RESID 23 (G): H 7.912 7.912 8.111 -0.199 RESID 24 (L): HA 4.840 4.840 4.430 0.410 RESID 24 (L): H 8.149 8.149 7.808 0.341 RESID 25 (S): HA 4.563 4.563 4.644 -0.081 RESID 25 (S): H 8.182 8.182 8.165 0.017 RESID 26 (K): HA 3.697 3.697 3.942 -0.245 RESID 26 (K): H 9.270 9.270 8.745 0.525 RESID 27 (S): HA 3.972 3.972 4.410 -0.438 RESID 27 (S): H 8.615 8.615 8.096 0.519 RESID 28 (E): HA 4.169 4.169 4.124 0.045 RESID 28 (E): H 7.969 7.969 8.704 -0.735 RESID 29 (M): HA 4.239 4.239 4.451 -0.212 RESID 29 (M): H 8.768 8.768 8.406 0.362 RESID 30 (I): HA 3.375 3.375 3.739 -0.364 RESID 30 (I): H 7.966 7.966 7.509 0.457 RESID 31 (N): HA 4.236 4.236 4.493 -0.257 RESID 31 (N): H 7.862 7.862 8.334 -0.472 RESID 32 (V): HA 3.708 3.708 3.442 0.266 RESID 32 (V): H 8.463 8.463 7.319 1.144 RESID 33 (A): HA 3.815 3.815 3.935 -0.120 RESID 33 (A): H 8.285 8.285 7.593 0.692 RESID 34 (L): HA 3.952 3.952 4.224 -0.272 RESID 34 (L): H 8.506 8.506 7.469 1.037 RESID 35 (Q): HA 3.999 3.999 4.244 -0.245 RESID 35 (Q): H 8.340 8.340 7.489 0.851 RESID 36 (H): HA 4.525 4.525 4.727 -0.202 RESID 36 (H): H 7.859 7.859 8.213 -0.354 RESID 37 (Y): HA 4.298 4.298 4.508 -0.210 RESID 37 (Y): H 7.655 7.655 7.650 0.005 N HA C CA CB H RESID 3 (L): ----- -0.063 ----- ----- ----- 1.170 RESID 4 (C): ----- 0.820 ----- ----- ----- 0.317 RESID 5 (I): ----- 0.131 ----- ----- ----- 0.892 RESID 6 (W): ----- -0.653 ----- ----- ----- 0.258 RESID 7 (L): ----- 0.098 ----- ----- ----- -0.134 RESID 8 (S): ----- 0.193 ----- ----- ----- 0.635 RESID 9 (D): ----- -0.119 ----- ----- ----- 0.344 RESID 10 (Q): ----- -0.344 ----- ----- ----- 0.504 RESID 11 (T): ----- -0.227 ----- ----- ----- -0.094 RESID 12 (L): ----- -0.299 ----- ----- ----- -0.023 RESID 13 (E): ----- -0.245 ----- ----- ----- 0.791 RESID 14 (D): ----- 0.038 ----- ----- ----- 0.237 RESID 15 (L): ----- -0.040 ----- ----- ----- 0.913 RESID 16 (E): ----- -0.142 ----- ----- ----- -0.163 RESID 17 (K): ----- -0.126 ----- ----- ----- 0.330 RESID 18 (M): ----- -0.382 ----- ----- ----- 1.020 RESID 19 (A): ----- -0.157 ----- ----- ----- 0.662 RESID 20 (R): ----- 0.105 ----- ----- ----- 0.100 RESID 21 (R): ----- -0.009 ----- ----- ----- 0.056 RESID 22 (E): ----- 0.041 ----- ----- ----- -0.247 RESID 23 (G): ----- ----- ----- ----- ----- -0.199 RESID 24 (L): ----- 0.410 ----- ----- ----- 0.341 RESID 25 (S): ----- -0.081 ----- ----- ----- 0.017 RESID 26 (K): ----- -0.245 ----- ----- ----- 0.525 RESID 27 (S): ----- -0.438 ----- ----- ----- 0.519 RESID 28 (E): ----- 0.045 ----- ----- ----- -0.735 RESID 29 (M): ----- -0.212 ----- ----- ----- 0.362 RESID 30 (I): ----- -0.364 ----- ----- ----- 0.457 RESID 31 (N): ----- -0.257 ----- ----- ----- -0.472 RESID 32 (V): ----- 0.266 ----- ----- ----- 1.144 RESID 33 (A): ----- -0.120 ----- ----- ----- 0.692 RESID 34 (L): ----- -0.272 ----- ----- ----- 1.037 RESID 35 (Q): ----- -0.245 ----- ----- ----- 0.851 RESID 36 (H): ----- -0.202 ----- ----- ----- -0.354 RESID 37 (Y): ----- -0.210 ----- ----- ----- 0.005 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: 37 Average Difference: 0.060 +/- 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: 0.587 ppm Count: 36 Average Difference: -0.347 +/- 0.480 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.838 0.250 RESID 2 (W): H 9.010 9.010 8.317 0.693 RESID 3 (L): HA 4.690 4.690 4.702 -0.012 RESID 3 (L): H 9.506 9.506 8.559 0.947 RESID 4 (C): HA 5.805 5.805 4.905 0.900 RESID 4 (C): H 8.997 8.997 8.654 0.343 RESID 5 (I): HA 4.775 4.775 4.655 0.120 RESID 5 (I): H 9.319 9.319 8.396 0.923 RESID 6 (W): HA 4.356 4.356 4.990 -0.634 RESID 6 (W): H 8.606 8.606 8.363 0.243 RESID 7 (L): HA 4.528 4.528 4.459 0.069 RESID 7 (L): H 7.784 7.784 7.911 -0.127 RESID 8 (S): HA 4.275 4.275 4.067 0.208 RESID 8 (S): H 8.678 8.678 7.949 0.729 RESID 9 (D): HA 4.175 4.175 4.221 -0.046 RESID 9 (D): H 9.066 9.066 8.639 0.427 RESID 10 (Q): HA 3.958 3.958 3.989 -0.031 RESID 10 (Q): H 8.689 8.689 8.459 0.230 RESID 11 (T): HA 4.045 4.045 4.272 -0.227 RESID 11 (T): H 8.000 8.000 7.470 0.530 RESID 12 (L): HA 3.832 3.832 4.032 -0.200 RESID 12 (L): H 8.482 8.482 7.763 0.719 RESID 13 (E): HA 4.031 4.031 4.036 -0.005 RESID 13 (E): H 8.242 8.242 8.276 -0.034 RESID 14 (D): HA 4.384 4.384 4.404 -0.020 RESID 14 (D): H 8.128 8.128 7.634 0.494 RESID 15 (L): HA 4.018 4.018 4.363 -0.345 RESID 15 (L): H 8.721 8.721 7.563 1.158 RESID 16 (E): HA 3.919 3.919 4.367 -0.448 RESID 16 (E): H 8.468 8.468 8.226 0.242 RESID 17 (K): HA 3.988 3.988 4.387 -0.399 RESID 17 (K): H 8.128 8.128 7.530 0.598 RESID 18 (M): HA 4.115 4.115 4.639 -0.524 RESID 18 (M): H 8.403 8.403 7.574 0.829 RESID 19 (A): HA 3.783 3.783 4.441 -0.658 RESID 19 (A): H 8.719 8.719 7.776 0.943 RESID 20 (R): HA 4.121 4.121 4.040 0.081 RESID 20 (R): H 7.889 7.889 7.760 0.130 RESID 21 (R): HA 4.080 4.080 4.091 -0.011 RESID 21 (R): H 7.968 7.968 8.637 -0.669 RESID 22 (E): HA 4.389 4.389 4.429 -0.040 RESID 22 (E): H 8.035 8.035 8.438 -0.403 RESID 23 (G): H 7.912 7.912 7.914 -0.002 RESID 24 (L): HA 4.840 4.840 3.871 0.969 RESID 24 (L): H 8.149 8.149 8.045 0.104 RESID 25 (S): HA 4.563 4.563 4.333 0.230 RESID 25 (S): H 8.182 8.182 8.269 -0.087 RESID 26 (K): HA 3.697 3.697 3.948 -0.251 RESID 26 (K): H 9.270 9.270 8.850 0.420 RESID 27 (S): HA 3.972 3.972 4.333 -0.361 RESID 27 (S): H 8.615 8.615 8.186 0.429 RESID 28 (E): HA 4.169 4.169 4.021 0.148 RESID 28 (E): H 7.969 7.969 8.230 -0.261 RESID 29 (M): HA 4.239 4.239 4.348 -0.109 RESID 29 (M): H 8.768 8.768 8.809 -0.041 RESID 30 (I): HA 3.375 3.375 3.811 -0.436 RESID 30 (I): H 7.966 7.966 7.630 0.336 RESID 31 (N): HA 4.236 4.236 4.570 -0.334 RESID 31 (N): H 7.862 7.862 7.498 0.364 RESID 32 (V): HA 3.708 3.708 3.533 0.175 RESID 32 (V): H 8.463 8.463 7.844 0.619 RESID 33 (A): HA 3.815 3.815 3.245 0.570 RESID 33 (A): H 8.285 8.285 7.637 0.648 RESID 34 (L): HA 3.952 3.952 4.204 -0.252 RESID 34 (L): H 8.506 8.506 7.355 1.151 RESID 35 (Q): HA 3.999 3.999 4.261 -0.262 RESID 35 (Q): H 8.340 8.340 8.002 0.338 RESID 36 (H): HA 4.525 4.525 4.742 -0.217 RESID 36 (H): H 7.859 7.859 8.040 -0.181 RESID 37 (Y): HA 4.298 4.298 4.673 -0.375 RESID 37 (Y): H 7.655 7.655 7.668 -0.013 N HA C CA CB H RESID 3 (L): ----- -0.012 ----- ----- ----- 0.947 RESID 4 (C): ----- 0.900 ----- ----- ----- 0.343 RESID 5 (I): ----- 0.120 ----- ----- ----- 0.923 RESID 6 (W): ----- -0.634 ----- ----- ----- 0.243 RESID 7 (L): ----- 0.069 ----- ----- ----- -0.127 RESID 8 (S): ----- 0.208 ----- ----- ----- 0.729 RESID 9 (D): ----- -0.046 ----- ----- ----- 0.427 RESID 10 (Q): ----- -0.031 ----- ----- ----- 0.230 RESID 11 (T): ----- -0.227 ----- ----- ----- 0.530 RESID 12 (L): ----- -0.200 ----- ----- ----- 0.719 RESID 13 (E): ----- -0.005 ----- ----- ----- -0.034 RESID 14 (D): ----- -0.020 ----- ----- ----- 0.494 RESID 15 (L): ----- -0.345 ----- ----- ----- 1.158 RESID 16 (E): ----- -0.448 ----- ----- ----- 0.242 RESID 17 (K): ----- -0.399 ----- ----- ----- 0.598 RESID 18 (M): ----- -0.524 ----- ----- ----- 0.829 RESID 19 (A): ----- -0.658 ----- ----- ----- 0.943 RESID 20 (R): ----- 0.081 ----- ----- ----- 0.130 RESID 21 (R): ----- -0.011 ----- ----- ----- -0.669 RESID 22 (E): ----- -0.040 ----- ----- ----- -0.403 RESID 23 (G): ----- ----- ----- ----- ----- -0.002 RESID 24 (L): ----- 0.969 ----- ----- ----- 0.104 RESID 25 (S): ----- 0.230 ----- ----- ----- -0.087 RESID 26 (K): ----- -0.251 ----- ----- ----- 0.420 RESID 27 (S): ----- -0.361 ----- ----- ----- 0.429 RESID 28 (E): ----- 0.148 ----- ----- ----- -0.261 RESID 29 (M): ----- -0.109 ----- ----- ----- -0.041 RESID 30 (I): ----- -0.436 ----- ----- ----- 0.336 RESID 31 (N): ----- -0.334 ----- ----- ----- 0.364 RESID 32 (V): ----- 0.175 ----- ----- ----- 0.619 RESID 33 (A): ----- 0.570 ----- ----- ----- 0.648 RESID 34 (L): ----- -0.252 ----- ----- ----- 1.151 RESID 35 (Q): ----- -0.262 ----- ----- ----- 0.338 RESID 36 (H): ----- -0.217 ----- ----- ----- -0.181 RESID 37 (Y): ----- -0.375 ----- ----- ----- -0.013 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 37 Average Difference: 0.084 +/- 0.364 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: 0.557 ppm Count: 36 Average Difference: -0.355 +/- 0.435 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.933 0.155 RESID 2 (W): H 9.010 9.010 8.280 0.730 RESID 3 (L): HA 4.690 4.690 4.778 -0.088 RESID 3 (L): H 9.506 9.506 8.447 1.059 RESID 4 (C): HA 5.805 5.805 4.980 0.825 RESID 4 (C): H 8.997 8.997 8.717 0.280 RESID 5 (I): HA 4.775 4.775 4.621 0.154 RESID 5 (I): H 9.319 9.319 8.434 0.885 RESID 6 (W): HA 4.356 4.356 4.970 -0.614 RESID 6 (W): H 8.606 8.606 8.450 0.156 RESID 7 (L): HA 4.528 4.528 4.564 -0.036 RESID 7 (L): H 7.784 7.784 7.905 -0.121 RESID 8 (S): HA 4.275 4.275 4.045 0.230 RESID 8 (S): H 8.678 8.678 8.158 0.520 RESID 9 (D): HA 4.175 4.175 4.468 -0.293 RESID 9 (D): H 9.066 9.066 8.190 0.876 RESID 10 (Q): HA 3.958 3.958 4.136 -0.177 RESID 10 (Q): H 8.689 8.689 8.696 -0.007 RESID 11 (T): HA 4.045 4.045 4.266 -0.221 RESID 11 (T): H 8.000 8.000 7.872 0.128 RESID 12 (L): HA 3.832 3.832 4.121 -0.289 RESID 12 (L): H 8.482 8.482 7.700 0.782 RESID 13 (E): HA 4.031 4.031 4.042 -0.011 RESID 13 (E): H 8.242 8.242 8.465 -0.223 RESID 14 (D): HA 4.384 4.384 4.422 -0.038 RESID 14 (D): H 8.128 8.128 8.361 -0.233 RESID 15 (L): HA 4.018 4.018 4.327 -0.309 RESID 15 (L): H 8.721 8.721 7.560 1.161 RESID 16 (E): HA 3.919 3.919 4.231 -0.312 RESID 16 (E): H 8.468 8.468 7.965 0.503 RESID 17 (K): HA 3.988 3.988 4.385 -0.397 RESID 17 (K): H 8.128 8.128 8.185 -0.057 RESID 18 (M): HA 4.115 4.115 4.640 -0.525 RESID 18 (M): H 8.403 8.403 7.538 0.865 RESID 19 (A): HA 3.783 3.783 3.898 -0.115 RESID 19 (A): H 8.719 8.719 8.342 0.377 RESID 20 (R): HA 4.121 4.121 4.047 0.074 RESID 20 (R): H 7.889 7.889 8.365 -0.476 RESID 21 (R): HA 4.080 4.080 4.100 -0.020 RESID 21 (R): H 7.968 7.968 8.268 -0.300 RESID 22 (E): HA 4.389 4.389 4.372 0.017 RESID 22 (E): H 8.035 8.035 8.442 -0.407 RESID 23 (G): H 7.912 7.912 8.053 -0.141 RESID 24 (L): HA 4.840 4.840 4.603 0.237 RESID 24 (L): H 8.149 8.149 8.039 0.110 RESID 25 (S): HA 4.563 4.563 4.704 -0.141 RESID 25 (S): H 8.182 8.182 8.132 0.050 RESID 26 (K): HA 3.697 3.697 3.958 -0.261 RESID 26 (K): H 9.270 9.270 8.864 0.406 RESID 27 (S): HA 3.972 3.972 4.366 -0.394 RESID 27 (S): H 8.615 8.615 8.146 0.469 RESID 28 (E): HA 4.169 4.169 4.133 0.036 RESID 28 (E): H 7.969 7.969 8.424 -0.455 RESID 29 (M): HA 4.239 4.239 4.429 -0.190 RESID 29 (M): H 8.768 8.768 8.546 0.222 RESID 30 (I): HA 3.375 3.375 3.809 -0.434 RESID 30 (I): H 7.966 7.966 7.600 0.366 RESID 31 (N): HA 4.236 4.236 4.565 -0.329 RESID 31 (N): H 7.862 7.862 7.734 0.128 RESID 32 (V): HA 3.708 3.708 3.638 0.070 RESID 32 (V): H 8.463 8.463 7.591 0.872 RESID 33 (A): HA 3.815 3.815 3.246 0.569 RESID 33 (A): H 8.285 8.285 7.922 0.363 RESID 34 (L): HA 3.952 3.952 4.066 -0.114 RESID 34 (L): H 8.506 8.506 8.057 0.449 RESID 35 (Q): HA 3.999 3.999 4.082 -0.083 RESID 35 (Q): H 8.340 8.340 7.975 0.365 RESID 36 (H): HA 4.525 4.525 4.585 -0.060 RESID 36 (H): H 7.859 7.859 8.095 -0.236 RESID 37 (Y): HA 4.298 4.298 4.153 0.145 RESID 37 (Y): H 7.655 7.655 7.468 0.187 N HA C CA CB H RESID 3 (L): ----- -0.088 ----- ----- ----- 1.059 RESID 4 (C): ----- 0.825 ----- ----- ----- 0.280 RESID 5 (I): ----- 0.154 ----- ----- ----- 0.885 RESID 6 (W): ----- -0.614 ----- ----- ----- 0.156 RESID 7 (L): ----- -0.036 ----- ----- ----- -0.121 RESID 8 (S): ----- 0.230 ----- ----- ----- 0.520 RESID 9 (D): ----- -0.293 ----- ----- ----- 0.876 RESID 10 (Q): ----- -0.177 ----- ----- ----- -0.007 RESID 11 (T): ----- -0.221 ----- ----- ----- 0.128 RESID 12 (L): ----- -0.289 ----- ----- ----- 0.782 RESID 13 (E): ----- -0.011 ----- ----- ----- -0.223 RESID 14 (D): ----- -0.038 ----- ----- ----- -0.233 RESID 15 (L): ----- -0.309 ----- ----- ----- 1.161 RESID 16 (E): ----- -0.312 ----- ----- ----- 0.503 RESID 17 (K): ----- -0.397 ----- ----- ----- -0.057 RESID 18 (M): ----- -0.525 ----- ----- ----- 0.865 RESID 19 (A): ----- -0.115 ----- ----- ----- 0.377 RESID 20 (R): ----- 0.074 ----- ----- ----- -0.476 RESID 21 (R): ----- -0.020 ----- ----- ----- -0.300 RESID 22 (E): ----- 0.017 ----- ----- ----- -0.407 RESID 23 (G): ----- ----- ----- ----- ----- -0.141 RESID 24 (L): ----- 0.237 ----- ----- ----- 0.110 RESID 25 (S): ----- -0.141 ----- ----- ----- 0.050 RESID 26 (K): ----- -0.261 ----- ----- ----- 0.406 RESID 27 (S): ----- -0.394 ----- ----- ----- 0.469 RESID 28 (E): ----- 0.036 ----- ----- ----- -0.455 RESID 29 (M): ----- -0.190 ----- ----- ----- 0.222 RESID 30 (I): ----- -0.434 ----- ----- ----- 0.366 RESID 31 (N): ----- -0.329 ----- ----- ----- 0.128 RESID 32 (V): ----- 0.070 ----- ----- ----- 0.872 RESID 33 (A): ----- 0.569 ----- ----- ----- 0.363 RESID 34 (L): ----- -0.114 ----- ----- ----- 0.449 RESID 35 (Q): ----- -0.083 ----- ----- ----- 0.365 RESID 36 (H): ----- -0.060 ----- ----- ----- -0.236 RESID 37 (Y): ----- 0.145 ----- ----- ----- 0.187 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 37 Average Difference: 0.057 +/- 0.302 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: 0.512 ppm Count: 36 Average Difference: -0.268 +/- 0.443 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.945 0.143 RESID 2 (W): H 9.010 9.010 8.290 0.720 RESID 3 (L): HA 4.690 4.690 4.777 -0.087 RESID 3 (L): H 9.506 9.506 8.414 1.092 RESID 4 (C): HA 5.805 5.805 4.961 0.844 RESID 4 (C): H 8.997 8.997 8.708 0.289 RESID 5 (I): HA 4.775 4.775 4.578 0.197 RESID 5 (I): H 9.319 9.319 8.459 0.860 RESID 6 (W): HA 4.356 4.356 4.969 -0.613 RESID 6 (W): H 8.606 8.606 8.431 0.175 RESID 7 (L): HA 4.528 4.528 4.477 0.051 RESID 7 (L): H 7.784 7.784 7.775 0.009 RESID 8 (S): HA 4.275 4.275 4.049 0.226 RESID 8 (S): H 8.678 8.678 7.969 0.709 RESID 9 (D): HA 4.175 4.175 4.357 -0.182 RESID 9 (D): H 9.066 9.066 8.637 0.429 RESID 10 (Q): HA 3.958 3.958 4.242 -0.284 RESID 10 (Q): H 8.689 8.689 7.934 0.755 RESID 11 (T): HA 4.045 4.045 4.238 -0.193 RESID 11 (T): H 8.000 8.000 8.211 -0.211 RESID 12 (L): HA 3.832 3.832 4.292 -0.460 RESID 12 (L): H 8.482 8.482 7.726 0.756 RESID 13 (E): HA 4.031 4.031 4.278 -0.247 RESID 13 (E): H 8.242 8.242 7.682 0.560 RESID 14 (D): HA 4.384 4.384 4.353 0.031 RESID 14 (D): H 8.128 8.128 7.917 0.211 RESID 15 (L): HA 4.018 4.018 4.660 -0.642 RESID 15 (L): H 8.721 8.721 7.322 1.399 RESID 16 (E): HA 3.919 3.919 3.811 0.108 RESID 16 (E): H 8.468 8.468 8.000 0.468 RESID 17 (K): HA 3.988 3.988 4.091 -0.103 RESID 17 (K): H 8.128 8.128 8.305 -0.177 RESID 18 (M): HA 4.115 4.115 4.177 -0.062 RESID 18 (M): H 8.403 8.403 7.502 0.901 RESID 19 (A): HA 3.783 3.783 4.239 -0.456 RESID 19 (A): H 8.719 8.719 7.812 0.907 RESID 20 (R): HA 4.121 4.121 4.076 0.045 RESID 20 (R): H 7.889 7.889 8.389 -0.500 RESID 21 (R): HA 4.080 4.080 4.066 0.014 RESID 21 (R): H 7.968 7.968 7.695 0.273 RESID 22 (E): HA 4.389 4.389 4.371 0.018 RESID 22 (E): H 8.035 8.035 7.870 0.165 RESID 23 (G): H 7.912 7.912 8.117 -0.205 RESID 24 (L): HA 4.840 4.840 4.401 0.440 RESID 24 (L): H 8.149 8.149 7.706 0.443 RESID 25 (S): HA 4.563 4.563 4.761 -0.198 RESID 25 (S): H 8.182 8.182 8.067 0.115 RESID 26 (K): HA 3.697 3.697 3.978 -0.281 RESID 26 (K): H 9.270 9.270 8.819 0.451 RESID 27 (S): HA 3.972 3.972 4.358 -0.386 RESID 27 (S): H 8.615 8.615 7.790 0.825 RESID 28 (E): HA 4.169 4.169 4.043 0.126 RESID 28 (E): H 7.969 7.969 7.912 0.057 RESID 29 (M): HA 4.239 4.239 4.459 -0.220 RESID 29 (M): H 8.768 8.768 8.087 0.681 RESID 30 (I): HA 3.375 3.375 3.767 -0.392 RESID 30 (I): H 7.966 7.966 7.324 0.642 RESID 31 (N): HA 4.236 4.236 4.380 -0.144 RESID 31 (N): H 7.862 7.862 8.726 -0.864 RESID 32 (V): HA 3.708 3.708 3.704 0.004 RESID 32 (V): H 8.463 8.463 7.496 0.967 RESID 33 (A): HA 3.815 3.815 4.210 -0.395 RESID 33 (A): H 8.285 8.285 7.498 0.787 RESID 34 (L): HA 3.952 3.952 4.252 -0.300 RESID 34 (L): H 8.506 8.506 7.585 0.921 RESID 35 (Q): HA 3.999 3.999 4.096 -0.097 RESID 35 (Q): H 8.340 8.340 7.559 0.781 RESID 36 (H): HA 4.525 4.525 4.827 -0.301 RESID 36 (H): H 7.859 7.859 7.783 0.076 RESID 37 (Y): HA 4.298 4.298 4.440 -0.142 RESID 37 (Y): H 7.655 7.655 7.375 0.280 N HA C CA CB H RESID 3 (L): ----- -0.087 ----- ----- ----- 1.092 RESID 4 (C): ----- 0.844 ----- ----- ----- 0.289 RESID 5 (I): ----- 0.197 ----- ----- ----- 0.860 RESID 6 (W): ----- -0.613 ----- ----- ----- 0.175 RESID 7 (L): ----- 0.051 ----- ----- ----- 0.009 RESID 8 (S): ----- 0.226 ----- ----- ----- 0.709 RESID 9 (D): ----- -0.182 ----- ----- ----- 0.429 RESID 10 (Q): ----- -0.284 ----- ----- ----- 0.755 RESID 11 (T): ----- -0.193 ----- ----- ----- -0.211 RESID 12 (L): ----- -0.460 ----- ----- ----- 0.756 RESID 13 (E): ----- -0.247 ----- ----- ----- 0.560 RESID 14 (D): ----- 0.031 ----- ----- ----- 0.211 RESID 15 (L): ----- -0.642 ----- ----- ----- 1.399 RESID 16 (E): ----- 0.108 ----- ----- ----- 0.468 RESID 17 (K): ----- -0.103 ----- ----- ----- -0.177 RESID 18 (M): ----- -0.062 ----- ----- ----- 0.901 RESID 19 (A): ----- -0.456 ----- ----- ----- 0.907 RESID 20 (R): ----- 0.045 ----- ----- ----- -0.500 RESID 21 (R): ----- 0.014 ----- ----- ----- 0.273 RESID 22 (E): ----- 0.018 ----- ----- ----- 0.165 RESID 23 (G): ----- ----- ----- ----- ----- -0.205 RESID 24 (L): ----- 0.440 ----- ----- ----- 0.443 RESID 25 (S): ----- -0.198 ----- ----- ----- 0.115 RESID 26 (K): ----- -0.281 ----- ----- ----- 0.451 RESID 27 (S): ----- -0.386 ----- ----- ----- 0.825 RESID 28 (E): ----- 0.126 ----- ----- ----- 0.057 RESID 29 (M): ----- -0.220 ----- ----- ----- 0.681 RESID 30 (I): ----- -0.392 ----- ----- ----- 0.642 RESID 31 (N): ----- -0.144 ----- ----- ----- -0.864 RESID 32 (V): ----- 0.004 ----- ----- ----- 0.967 RESID 33 (A): ----- -0.395 ----- ----- ----- 0.787 RESID 34 (L): ----- -0.300 ----- ----- ----- 0.921 RESID 35 (Q): ----- -0.097 ----- ----- ----- 0.781 RESID 36 (H): ----- -0.301 ----- ----- ----- 0.076 RESID 37 (Y): ----- -0.142 ----- ----- ----- 0.280 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 37 Average Difference: 0.087 +/- 0.305 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: 0.642 ppm Count: 36 Average Difference: -0.437 +/- 0.477 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.895 0.193 RESID 2 (W): H 9.010 9.010 8.342 0.668 RESID 3 (L): HA 4.690 4.690 4.701 -0.011 RESID 3 (L): H 9.506 9.506 8.556 0.950 RESID 4 (C): HA 5.805 5.805 4.907 0.898 RESID 4 (C): H 8.997 8.997 8.643 0.354 RESID 5 (I): HA 4.775 4.775 4.629 0.146 RESID 5 (I): H 9.319 9.319 8.427 0.892 RESID 6 (W): HA 4.356 4.356 4.973 -0.617 RESID 6 (W): H 8.606 8.606 8.416 0.190 RESID 7 (L): HA 4.528 4.528 4.539 -0.011 RESID 7 (L): H 7.784 7.784 7.894 -0.110 RESID 8 (S): HA 4.275 4.275 4.088 0.187 RESID 8 (S): H 8.678 8.678 8.275 0.403 RESID 9 (D): HA 4.175 4.175 4.410 -0.235 RESID 9 (D): H 9.066 9.066 8.082 0.984 RESID 10 (Q): HA 3.958 3.958 4.126 -0.168 RESID 10 (Q): H 8.689 8.689 8.709 -0.020 RESID 11 (T): HA 4.045 4.045 4.264 -0.219 RESID 11 (T): H 8.000 8.000 7.801 0.199 RESID 12 (L): HA 3.832 3.832 4.119 -0.287 RESID 12 (L): H 8.482 8.482 7.998 0.484 RESID 13 (E): HA 4.031 4.031 4.054 -0.023 RESID 13 (E): H 8.242 8.242 8.200 0.042 RESID 14 (D): HA 4.384 4.384 4.346 0.038 RESID 14 (D): H 8.128 8.128 8.703 -0.575 RESID 15 (L): HA 4.018 4.018 4.265 -0.247 RESID 15 (L): H 8.721 8.721 7.585 1.136 RESID 16 (E): HA 3.919 3.919 3.973 -0.054 RESID 16 (E): H 8.468 8.468 7.973 0.495 RESID 17 (K): HA 3.988 3.988 4.391 -0.403 RESID 17 (K): H 8.128 8.128 7.865 0.263 RESID 18 (M): HA 4.115 4.115 4.680 -0.565 RESID 18 (M): H 8.403 8.403 7.898 0.505 RESID 19 (A): HA 3.783 3.783 4.317 -0.534 RESID 19 (A): H 8.719 8.719 7.619 1.100 RESID 20 (R): HA 4.121 4.121 4.167 -0.046 RESID 20 (R): H 7.889 7.889 7.716 0.173 RESID 21 (R): HA 4.080 4.080 4.064 0.016 RESID 21 (R): H 7.968 7.968 8.598 -0.630 RESID 22 (E): HA 4.389 4.389 4.402 -0.013 RESID 22 (E): H 8.035 8.035 8.518 -0.483 RESID 23 (G): H 7.912 7.912 7.815 0.097 RESID 24 (L): HA 4.840 4.840 3.863 0.977 RESID 24 (L): H 8.149 8.149 8.052 0.097 RESID 25 (S): HA 4.563 4.563 4.347 0.216 RESID 25 (S): H 8.182 8.182 8.343 -0.161 RESID 26 (K): HA 3.697 3.697 3.983 -0.286 RESID 26 (K): H 9.270 9.270 8.891 0.379 RESID 27 (S): HA 3.972 3.972 4.370 -0.398 RESID 27 (S): H 8.615 8.615 8.205 0.410 RESID 28 (E): HA 4.169 4.169 4.020 0.149 RESID 28 (E): H 7.969 7.969 8.392 -0.423 RESID 29 (M): HA 4.239 4.239 4.224 0.015 RESID 29 (M): H 8.768 8.768 8.728 0.040 RESID 30 (I): HA 3.375 3.375 3.747 -0.372 RESID 30 (I): H 7.966 7.966 7.498 0.468 RESID 31 (N): HA 4.236 4.236 4.482 -0.246 RESID 31 (N): H 7.862 7.862 8.228 -0.366 RESID 32 (V): HA 3.708 3.708 3.853 -0.145 RESID 32 (V): H 8.463 8.463 8.134 0.329 RESID 33 (A): HA 3.815 3.815 4.049 -0.234 RESID 33 (A): H 8.285 8.285 7.950 0.335 RESID 34 (L): HA 3.952 3.952 4.114 -0.162 RESID 34 (L): H 8.506 8.506 7.670 0.836 RESID 35 (Q): HA 3.999 3.999 4.003 -0.004 RESID 35 (Q): H 8.340 8.340 7.937 0.403 RESID 36 (H): HA 4.525 4.525 4.683 -0.158 RESID 36 (H): H 7.859 7.859 7.612 0.247 RESID 37 (Y): HA 4.298 4.298 4.245 0.053 RESID 37 (Y): H 7.655 7.655 7.813 -0.158 N HA C CA CB H RESID 3 (L): ----- -0.011 ----- ----- ----- 0.950 RESID 4 (C): ----- 0.898 ----- ----- ----- 0.354 RESID 5 (I): ----- 0.146 ----- ----- ----- 0.892 RESID 6 (W): ----- -0.617 ----- ----- ----- 0.190 RESID 7 (L): ----- -0.011 ----- ----- ----- -0.110 RESID 8 (S): ----- 0.187 ----- ----- ----- 0.403 RESID 9 (D): ----- -0.235 ----- ----- ----- 0.984 RESID 10 (Q): ----- -0.168 ----- ----- ----- -0.020 RESID 11 (T): ----- -0.219 ----- ----- ----- 0.199 RESID 12 (L): ----- -0.287 ----- ----- ----- 0.484 RESID 13 (E): ----- -0.023 ----- ----- ----- 0.042 RESID 14 (D): ----- 0.038 ----- ----- ----- -0.575 RESID 15 (L): ----- -0.247 ----- ----- ----- 1.136 RESID 16 (E): ----- -0.054 ----- ----- ----- 0.495 RESID 17 (K): ----- -0.403 ----- ----- ----- 0.263 RESID 18 (M): ----- -0.565 ----- ----- ----- 0.505 RESID 19 (A): ----- -0.534 ----- ----- ----- 1.100 RESID 20 (R): ----- -0.046 ----- ----- ----- 0.173 RESID 21 (R): ----- 0.016 ----- ----- ----- -0.630 RESID 22 (E): ----- -0.013 ----- ----- ----- -0.483 RESID 23 (G): ----- ----- ----- ----- ----- 0.097 RESID 24 (L): ----- 0.977 ----- ----- ----- 0.097 RESID 25 (S): ----- 0.216 ----- ----- ----- -0.161 RESID 26 (K): ----- -0.286 ----- ----- ----- 0.379 RESID 27 (S): ----- -0.398 ----- ----- ----- 0.410 RESID 28 (E): ----- 0.149 ----- ----- ----- -0.423 RESID 29 (M): ----- 0.015 ----- ----- ----- 0.040 RESID 30 (I): ----- -0.372 ----- ----- ----- 0.468 RESID 31 (N): ----- -0.246 ----- ----- ----- -0.366 RESID 32 (V): ----- -0.145 ----- ----- ----- 0.329 RESID 33 (A): ----- -0.234 ----- ----- ----- 0.335 RESID 34 (L): ----- -0.162 ----- ----- ----- 0.836 RESID 35 (Q): ----- -0.004 ----- ----- ----- 0.403 RESID 36 (H): ----- -0.158 ----- ----- ----- 0.247 RESID 37 (Y): ----- 0.053 ----- ----- ----- -0.158 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 37 Average Difference: 0.087 +/- 0.328 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: 0.523 ppm Count: 36 Average Difference: -0.265 +/- 0.457 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.738 0.350 RESID 2 (W): H 9.010 9.010 8.382 0.628 RESID 3 (L): HA 4.690 4.690 4.474 0.216 RESID 3 (L): H 9.506 9.506 8.342 1.164 RESID 4 (C): HA 5.805 5.805 5.130 0.675 RESID 4 (C): H 8.997 8.997 8.350 0.647 RESID 5 (I): HA 4.775 4.775 4.596 0.179 RESID 5 (I): H 9.319 9.319 8.401 0.918 RESID 6 (W): HA 4.356 4.356 5.023 -0.667 RESID 6 (W): H 8.606 8.606 8.351 0.255 RESID 7 (L): HA 4.528 4.528 4.393 0.135 RESID 7 (L): H 7.784 7.784 8.047 -0.263 RESID 8 (S): HA 4.275 4.275 4.007 0.268 RESID 8 (S): H 8.678 8.678 8.164 0.514 RESID 9 (D): HA 4.175 4.175 4.553 -0.378 RESID 9 (D): H 9.066 9.066 8.439 0.627 RESID 10 (Q): HA 3.958 3.958 4.214 -0.256 RESID 10 (Q): H 8.689 8.689 8.641 0.048 RESID 11 (T): HA 4.045 4.045 4.317 -0.272 RESID 11 (T): H 8.000 8.000 8.340 -0.340 RESID 12 (L): HA 3.832 3.832 4.008 -0.176 RESID 12 (L): H 8.482 8.482 7.986 0.496 RESID 13 (E): HA 4.031 4.031 3.955 0.076 RESID 13 (E): H 8.242 8.242 7.538 0.704 RESID 14 (D): HA 4.384 4.384 4.385 -0.001 RESID 14 (D): H 8.128 8.128 8.096 0.032 RESID 15 (L): HA 4.018 4.018 4.288 -0.270 RESID 15 (L): H 8.721 8.721 7.859 0.862 RESID 16 (E): HA 3.919 3.919 4.440 -0.521 RESID 16 (E): H 8.468 8.468 7.941 0.527 RESID 17 (K): HA 3.988 3.988 4.261 -0.273 RESID 17 (K): H 8.128 8.128 8.100 0.028 RESID 18 (M): HA 4.115 4.115 4.733 -0.618 RESID 18 (M): H 8.403 8.403 7.778 0.625 RESID 19 (A): HA 3.783 3.783 4.424 -0.641 RESID 19 (A): H 8.719 8.719 7.278 1.441 RESID 20 (R): HA 4.121 4.121 4.104 0.017 RESID 20 (R): H 7.889 7.889 7.704 0.185 RESID 21 (R): HA 4.080 4.080 4.075 0.005 RESID 21 (R): H 7.968 7.968 8.619 -0.651 RESID 22 (E): HA 4.389 4.389 4.395 -0.006 RESID 22 (E): H 8.035 8.035 8.547 -0.512 RESID 23 (G): H 7.912 7.912 7.885 0.027 RESID 24 (L): HA 4.840 4.840 3.833 1.007 RESID 24 (L): H 8.149 8.149 7.944 0.205 RESID 25 (S): HA 4.563 4.563 4.380 0.183 RESID 25 (S): H 8.182 8.182 8.161 0.021 RESID 26 (K): HA 3.697 3.697 4.005 -0.308 RESID 26 (K): H 9.270 9.270 8.915 0.355 RESID 27 (S): HA 3.972 3.972 4.365 -0.393 RESID 27 (S): H 8.615 8.615 8.263 0.352 RESID 28 (E): HA 4.169 4.169 4.079 0.090 RESID 28 (E): H 7.969 7.969 8.091 -0.122 RESID 29 (M): HA 4.239 4.239 4.347 -0.108 RESID 29 (M): H 8.768 8.768 8.905 -0.137 RESID 30 (I): HA 3.375 3.375 3.865 -0.490 RESID 30 (I): H 7.966 7.966 7.584 0.382 RESID 31 (N): HA 4.236 4.236 4.615 -0.380 RESID 31 (N): H 7.862 7.862 7.650 0.212 RESID 32 (V): HA 3.708 3.708 3.544 0.164 RESID 32 (V): H 8.463 8.463 7.906 0.557 RESID 33 (A): HA 3.815 3.815 3.333 0.482 RESID 33 (A): H 8.285 8.285 7.603 0.682 RESID 34 (L): HA 3.952 3.952 4.158 -0.206 RESID 34 (L): H 8.506 8.506 7.426 1.080 RESID 35 (Q): HA 3.999 3.999 4.189 -0.190 RESID 35 (Q): H 8.340 8.340 7.755 0.585 RESID 36 (H): HA 4.525 4.525 4.735 -0.210 RESID 36 (H): H 7.859 7.859 8.156 -0.297 RESID 37 (Y): HA 4.298 4.298 4.509 -0.211 RESID 37 (Y): H 7.655 7.655 7.656 -0.001 N HA C CA CB H RESID 3 (L): ----- 0.216 ----- ----- ----- 1.164 RESID 4 (C): ----- 0.675 ----- ----- ----- 0.647 RESID 5 (I): ----- 0.179 ----- ----- ----- 0.918 RESID 6 (W): ----- -0.667 ----- ----- ----- 0.255 RESID 7 (L): ----- 0.135 ----- ----- ----- -0.263 RESID 8 (S): ----- 0.268 ----- ----- ----- 0.514 RESID 9 (D): ----- -0.378 ----- ----- ----- 0.627 RESID 10 (Q): ----- -0.256 ----- ----- ----- 0.048 RESID 11 (T): ----- -0.272 ----- ----- ----- -0.340 RESID 12 (L): ----- -0.176 ----- ----- ----- 0.496 RESID 13 (E): ----- 0.076 ----- ----- ----- 0.704 RESID 14 (D): ----- -0.001 ----- ----- ----- 0.032 RESID 15 (L): ----- -0.270 ----- ----- ----- 0.862 RESID 16 (E): ----- -0.521 ----- ----- ----- 0.527 RESID 17 (K): ----- -0.273 ----- ----- ----- 0.028 RESID 18 (M): ----- -0.618 ----- ----- ----- 0.625 RESID 19 (A): ----- -0.641 ----- ----- ----- 1.441 RESID 20 (R): ----- 0.017 ----- ----- ----- 0.185 RESID 21 (R): ----- 0.005 ----- ----- ----- -0.651 RESID 22 (E): ----- -0.006 ----- ----- ----- -0.512 RESID 23 (G): ----- ----- ----- ----- ----- 0.027 RESID 24 (L): ----- 1.007 ----- ----- ----- 0.205 RESID 25 (S): ----- 0.183 ----- ----- ----- 0.021 RESID 26 (K): ----- -0.308 ----- ----- ----- 0.355 RESID 27 (S): ----- -0.393 ----- ----- ----- 0.352 RESID 28 (E): ----- 0.090 ----- ----- ----- -0.122 RESID 29 (M): ----- -0.108 ----- ----- ----- -0.137 RESID 30 (I): ----- -0.490 ----- ----- ----- 0.382 RESID 31 (N): ----- -0.380 ----- ----- ----- 0.212 RESID 32 (V): ----- 0.164 ----- ----- ----- 0.557 RESID 33 (A): ----- 0.482 ----- ----- ----- 0.682 RESID 34 (L): ----- -0.206 ----- ----- ----- 1.080 RESID 35 (Q): ----- -0.190 ----- ----- ----- 0.585 RESID 36 (H): ----- -0.210 ----- ----- ----- -0.297 RESID 37 (Y): ----- -0.211 ----- ----- ----- -0.001 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 37 Average Difference: 0.094 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 36 Average Difference: -0.329 +/- 0.474 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 5.237 -0.149 RESID 2 (W): H 9.010 9.010 8.624 0.386 RESID 3 (L): HA 4.690 4.690 4.574 0.116 RESID 3 (L): H 9.506 9.506 8.447 1.059 RESID 4 (C): HA 5.805 5.805 5.148 0.657 RESID 4 (C): H 8.997 8.997 8.413 0.584 RESID 5 (I): HA 4.775 4.775 4.578 0.197 RESID 5 (I): H 9.319 9.319 8.430 0.889 RESID 6 (W): HA 4.356 4.356 4.860 -0.504 RESID 6 (W): H 8.606 8.606 8.344 0.262 RESID 7 (L): HA 4.528 4.528 4.453 0.075 RESID 7 (L): H 7.784 7.784 7.863 -0.079 RESID 8 (S): HA 4.275 4.275 4.233 0.042 RESID 8 (S): H 8.678 8.678 7.934 0.744 RESID 9 (D): HA 4.175 4.175 4.207 -0.032 RESID 9 (D): H 9.066 9.066 8.699 0.367 RESID 10 (Q): HA 3.958 3.958 4.037 -0.079 RESID 10 (Q): H 8.689 8.689 8.668 0.021 RESID 11 (T): HA 4.045 4.045 4.509 -0.464 RESID 11 (T): H 8.000 8.000 7.729 0.271 RESID 12 (L): HA 3.832 3.832 4.039 -0.207 RESID 12 (L): H 8.482 8.482 7.936 0.546 RESID 13 (E): HA 4.031 4.031 3.912 0.119 RESID 13 (E): H 8.242 8.242 8.300 -0.058 RESID 14 (D): HA 4.384 4.384 4.376 0.008 RESID 14 (D): H 8.128 8.128 7.624 0.504 RESID 15 (L): HA 4.018 4.018 4.314 -0.296 RESID 15 (L): H 8.721 8.721 7.486 1.235 RESID 16 (E): HA 3.919 3.919 4.034 -0.115 RESID 16 (E): H 8.468 8.468 8.333 0.135 RESID 17 (K): HA 3.988 3.988 4.298 -0.310 RESID 17 (K): H 8.128 8.128 7.804 0.324 RESID 18 (M): HA 4.115 4.115 4.461 -0.346 RESID 18 (M): H 8.403 8.403 7.464 0.939 RESID 19 (A): HA 3.783 3.783 3.996 -0.213 RESID 19 (A): H 8.719 8.719 8.237 0.482 RESID 20 (R): HA 4.121 4.121 4.003 0.118 RESID 20 (R): H 7.889 7.889 7.677 0.212 RESID 21 (R): HA 4.080 4.080 4.058 0.022 RESID 21 (R): H 7.968 7.968 8.282 -0.314 RESID 22 (E): HA 4.389 4.389 4.236 0.153 RESID 22 (E): H 8.035 8.035 8.114 -0.079 RESID 23 (G): H 7.912 7.912 8.136 -0.224 RESID 24 (L): HA 4.840 4.840 4.799 0.041 RESID 24 (L): H 8.149 8.149 7.438 0.711 RESID 25 (S): HA 4.563 4.563 4.631 -0.068 RESID 25 (S): H 8.182 8.182 7.967 0.215 RESID 26 (K): HA 3.697 3.697 4.003 -0.306 RESID 26 (K): H 9.270 9.270 8.858 0.412 RESID 27 (S): HA 3.972 3.972 4.283 -0.311 RESID 27 (S): H 8.615 8.615 7.719 0.896 RESID 28 (E): HA 4.169 4.169 4.000 0.169 RESID 28 (E): H 7.969 7.969 7.580 0.389 RESID 29 (M): HA 4.239 4.239 4.456 -0.217 RESID 29 (M): H 8.768 8.768 7.738 1.030 RESID 30 (I): HA 3.375 3.375 3.828 -0.453 RESID 30 (I): H 7.966 7.966 7.544 0.422 RESID 31 (N): HA 4.236 4.236 4.522 -0.286 RESID 31 (N): H 7.862 7.862 8.357 -0.495 RESID 32 (V): HA 3.708 3.708 3.716 -0.008 RESID 32 (V): H 8.463 8.463 7.523 0.940 RESID 33 (A): HA 3.815 3.815 4.252 -0.437 RESID 33 (A): H 8.285 8.285 7.779 0.506 RESID 34 (L): HA 3.952 3.952 4.105 -0.153 RESID 34 (L): H 8.506 8.506 7.596 0.910 RESID 35 (Q): HA 3.999 3.999 3.963 0.036 RESID 35 (Q): H 8.340 8.340 7.758 0.582 RESID 36 (H): HA 4.525 4.525 4.361 0.164 RESID 36 (H): H 7.859 7.859 7.243 0.616 RESID 37 (Y): HA 4.298 4.298 4.231 0.067 RESID 37 (Y): H 7.655 7.655 7.471 0.184 N HA C CA CB H RESID 3 (L): ----- 0.116 ----- ----- ----- 1.059 RESID 4 (C): ----- 0.657 ----- ----- ----- 0.584 RESID 5 (I): ----- 0.197 ----- ----- ----- 0.889 RESID 6 (W): ----- -0.504 ----- ----- ----- 0.262 RESID 7 (L): ----- 0.075 ----- ----- ----- -0.079 RESID 8 (S): ----- 0.042 ----- ----- ----- 0.744 RESID 9 (D): ----- -0.032 ----- ----- ----- 0.367 RESID 10 (Q): ----- -0.079 ----- ----- ----- 0.021 RESID 11 (T): ----- -0.464 ----- ----- ----- 0.271 RESID 12 (L): ----- -0.207 ----- ----- ----- 0.546 RESID 13 (E): ----- 0.119 ----- ----- ----- -0.058 RESID 14 (D): ----- 0.008 ----- ----- ----- 0.504 RESID 15 (L): ----- -0.296 ----- ----- ----- 1.235 RESID 16 (E): ----- -0.115 ----- ----- ----- 0.135 RESID 17 (K): ----- -0.310 ----- ----- ----- 0.324 RESID 18 (M): ----- -0.346 ----- ----- ----- 0.939 RESID 19 (A): ----- -0.213 ----- ----- ----- 0.482 RESID 20 (R): ----- 0.118 ----- ----- ----- 0.212 RESID 21 (R): ----- 0.022 ----- ----- ----- -0.314 RESID 22 (E): ----- 0.153 ----- ----- ----- -0.079 RESID 23 (G): ----- ----- ----- ----- ----- -0.224 RESID 24 (L): ----- 0.041 ----- ----- ----- 0.711 RESID 25 (S): ----- -0.068 ----- ----- ----- 0.215 RESID 26 (K): ----- -0.306 ----- ----- ----- 0.412 RESID 27 (S): ----- -0.311 ----- ----- ----- 0.896 RESID 28 (E): ----- 0.169 ----- ----- ----- 0.389 RESID 29 (M): ----- -0.217 ----- ----- ----- 1.030 RESID 30 (I): ----- -0.453 ----- ----- ----- 0.422 RESID 31 (N): ----- -0.286 ----- ----- ----- -0.495 RESID 32 (V): ----- -0.008 ----- ----- ----- 0.940 RESID 33 (A): ----- -0.437 ----- ----- ----- 0.506 RESID 34 (L): ----- -0.153 ----- ----- ----- 0.910 RESID 35 (Q): ----- 0.036 ----- ----- ----- 0.582 RESID 36 (H): ----- 0.164 ----- ----- ----- 0.616 RESID 37 (Y): ----- 0.067 ----- ----- ----- 0.184 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 37 Average Difference: 0.064 +/- 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: 0.592 ppm Count: 36 Average Difference: -0.431 +/- 0.412 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.989 0.099 RESID 2 (W): H 9.010 9.010 8.365 0.645 RESID 3 (L): HA 4.690 4.690 4.836 -0.146 RESID 3 (L): H 9.506 9.506 8.611 0.895 RESID 4 (C): HA 5.805 5.805 5.060 0.745 RESID 4 (C): H 8.997 8.997 8.417 0.580 RESID 5 (I): HA 4.775 4.775 4.647 0.128 RESID 5 (I): H 9.319 9.319 8.426 0.893 RESID 6 (W): HA 4.356 4.356 4.995 -0.639 RESID 6 (W): H 8.606 8.606 8.405 0.201 RESID 7 (L): HA 4.528 4.528 4.564 -0.036 RESID 7 (L): H 7.784 7.784 7.982 -0.198 RESID 8 (S): HA 4.275 4.275 4.081 0.194 RESID 8 (S): H 8.678 8.678 8.396 0.282 RESID 9 (D): HA 4.175 4.175 4.358 -0.183 RESID 9 (D): H 9.066 9.066 8.092 0.974 RESID 10 (Q): HA 3.958 3.958 4.032 -0.074 RESID 10 (Q): H 8.689 8.689 8.650 0.039 RESID 11 (T): HA 4.045 4.045 4.212 -0.167 RESID 11 (T): H 8.000 8.000 7.746 0.254 RESID 12 (L): HA 3.832 3.832 4.028 -0.196 RESID 12 (L): H 8.482 8.482 7.783 0.699 RESID 13 (E): HA 4.031 4.031 3.997 0.034 RESID 13 (E): H 8.242 8.242 8.275 -0.033 RESID 14 (D): HA 4.384 4.384 4.376 0.008 RESID 14 (D): H 8.128 8.128 8.418 -0.290 RESID 15 (L): HA 4.018 4.018 4.126 -0.108 RESID 15 (L): H 8.721 8.721 7.576 1.145 RESID 16 (E): HA 3.919 3.919 4.004 -0.085 RESID 16 (E): H 8.468 8.468 8.315 0.153 RESID 17 (K): HA 3.988 3.988 4.168 -0.180 RESID 17 (K): H 8.128 8.128 7.979 0.149 RESID 18 (M): HA 4.115 4.115 4.445 -0.330 RESID 18 (M): H 8.403 8.403 7.423 0.980 RESID 19 (A): HA 3.783 3.783 4.298 -0.515 RESID 19 (A): H 8.719 8.719 8.026 0.693 RESID 20 (R): HA 4.121 4.121 3.995 0.126 RESID 20 (R): H 7.889 7.889 7.763 0.126 RESID 21 (R): HA 4.080 4.080 4.071 0.009 RESID 21 (R): H 7.968 7.968 7.718 0.250 RESID 22 (E): HA 4.389 4.389 4.383 0.006 RESID 22 (E): H 8.035 8.035 7.734 0.301 RESID 23 (G): H 7.912 7.912 8.083 -0.171 RESID 24 (L): HA 4.840 4.840 4.396 0.444 RESID 24 (L): H 8.149 8.149 7.812 0.337 RESID 25 (S): HA 4.563 4.563 4.765 -0.202 RESID 25 (S): H 8.182 8.182 8.067 0.115 RESID 26 (K): HA 3.697 3.697 3.920 -0.223 RESID 26 (K): H 9.270 9.270 8.827 0.443 RESID 27 (S): HA 3.972 3.972 4.347 -0.375 RESID 27 (S): H 8.615 8.615 7.812 0.803 RESID 28 (E): HA 4.169 4.169 4.055 0.114 RESID 28 (E): H 7.969 7.969 7.644 0.325 RESID 29 (M): HA 4.239 4.239 4.390 -0.151 RESID 29 (M): H 8.768 8.768 8.387 0.381 RESID 30 (I): HA 3.375 3.375 3.708 -0.333 RESID 30 (I): H 7.966 7.966 7.503 0.463 RESID 31 (N): HA 4.236 4.236 4.421 -0.185 RESID 31 (N): H 7.862 7.862 8.763 -0.901 RESID 32 (V): HA 3.708 3.708 3.809 -0.101 RESID 32 (V): H 8.463 8.463 7.522 0.941 RESID 33 (A): HA 3.815 3.815 4.171 -0.356 RESID 33 (A): H 8.285 8.285 7.650 0.635 RESID 34 (L): HA 3.952 3.952 4.173 -0.221 RESID 34 (L): H 8.506 8.506 7.420 1.086 RESID 35 (Q): HA 3.999 3.999 4.065 -0.066 RESID 35 (Q): H 8.340 8.340 7.590 0.750 RESID 36 (H): HA 4.525 4.525 4.726 -0.201 RESID 36 (H): H 7.859 7.859 7.768 0.091 RESID 37 (Y): HA 4.298 4.298 4.335 -0.037 RESID 37 (Y): H 7.655 7.655 7.662 -0.007 N HA C CA CB H RESID 3 (L): ----- -0.146 ----- ----- ----- 0.895 RESID 4 (C): ----- 0.745 ----- ----- ----- 0.580 RESID 5 (I): ----- 0.128 ----- ----- ----- 0.893 RESID 6 (W): ----- -0.639 ----- ----- ----- 0.201 RESID 7 (L): ----- -0.036 ----- ----- ----- -0.198 RESID 8 (S): ----- 0.194 ----- ----- ----- 0.282 RESID 9 (D): ----- -0.183 ----- ----- ----- 0.974 RESID 10 (Q): ----- -0.074 ----- ----- ----- 0.039 RESID 11 (T): ----- -0.167 ----- ----- ----- 0.254 RESID 12 (L): ----- -0.196 ----- ----- ----- 0.699 RESID 13 (E): ----- 0.034 ----- ----- ----- -0.033 RESID 14 (D): ----- 0.008 ----- ----- ----- -0.290 RESID 15 (L): ----- -0.108 ----- ----- ----- 1.145 RESID 16 (E): ----- -0.085 ----- ----- ----- 0.153 RESID 17 (K): ----- -0.180 ----- ----- ----- 0.149 RESID 18 (M): ----- -0.330 ----- ----- ----- 0.980 RESID 19 (A): ----- -0.515 ----- ----- ----- 0.693 RESID 20 (R): ----- 0.126 ----- ----- ----- 0.126 RESID 21 (R): ----- 0.009 ----- ----- ----- 0.250 RESID 22 (E): ----- 0.006 ----- ----- ----- 0.301 RESID 23 (G): ----- ----- ----- ----- ----- -0.171 RESID 24 (L): ----- 0.444 ----- ----- ----- 0.337 RESID 25 (S): ----- -0.202 ----- ----- ----- 0.115 RESID 26 (K): ----- -0.223 ----- ----- ----- 0.443 RESID 27 (S): ----- -0.375 ----- ----- ----- 0.803 RESID 28 (E): ----- 0.114 ----- ----- ----- 0.325 RESID 29 (M): ----- -0.151 ----- ----- ----- 0.381 RESID 30 (I): ----- -0.333 ----- ----- ----- 0.463 RESID 31 (N): ----- -0.185 ----- ----- ----- -0.901 RESID 32 (V): ----- -0.101 ----- ----- ----- 0.941 RESID 33 (A): ----- -0.356 ----- ----- ----- 0.635 RESID 34 (L): ----- -0.221 ----- ----- ----- 1.086 RESID 35 (Q): ----- -0.066 ----- ----- ----- 0.750 RESID 36 (H): ----- -0.201 ----- ----- ----- 0.091 RESID 37 (Y): ----- -0.037 ----- ----- ----- -0.007 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 37 Average Difference: 0.063 +/- 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: 0.586 ppm Count: 36 Average Difference: -0.390 +/- 0.444 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.986 0.102 RESID 2 (W): H 9.010 9.010 8.362 0.648 RESID 3 (L): HA 4.690 4.690 4.818 -0.128 RESID 3 (L): H 9.506 9.506 8.601 0.905 RESID 4 (C): HA 5.805 5.805 5.027 0.778 RESID 4 (C): H 8.997 8.997 8.392 0.605 RESID 5 (I): HA 4.775 4.775 4.547 0.228 RESID 5 (I): H 9.319 9.319 8.388 0.931 RESID 6 (W): HA 4.356 4.356 4.890 -0.534 RESID 6 (W): H 8.606 8.606 8.401 0.205 RESID 7 (L): HA 4.528 4.528 4.518 0.010 RESID 7 (L): H 7.784 7.784 7.675 0.109 RESID 8 (S): HA 4.275 4.275 4.041 0.234 RESID 8 (S): H 8.678 8.678 7.645 1.033 RESID 9 (D): HA 4.175 4.175 4.219 -0.044 RESID 9 (D): H 9.066 9.066 8.605 0.461 RESID 10 (Q): HA 3.958 3.958 4.008 -0.050 RESID 10 (Q): H 8.689 8.689 8.361 0.328 RESID 11 (T): HA 4.045 4.045 4.665 -0.620 RESID 11 (T): H 8.000 8.000 7.497 0.503 RESID 12 (L): HA 3.832 3.832 4.035 -0.203 RESID 12 (L): H 8.482 8.482 7.625 0.857 RESID 13 (E): HA 4.031 4.031 4.122 -0.091 RESID 13 (E): H 8.242 8.242 7.922 0.320 RESID 14 (D): HA 4.384 4.384 4.400 -0.016 RESID 14 (D): H 8.128 8.128 7.884 0.244 RESID 15 (L): HA 4.018 4.018 4.209 -0.191 RESID 15 (L): H 8.721 8.721 7.683 1.038 RESID 16 (E): HA 3.919 3.919 4.277 -0.358 RESID 16 (E): H 8.468 8.468 8.010 0.458 RESID 17 (K): HA 3.988 3.988 4.190 -0.202 RESID 17 (K): H 8.128 8.128 7.665 0.463 RESID 18 (M): HA 4.115 4.115 4.114 0.001 RESID 18 (M): H 8.403 8.403 7.712 0.691 RESID 19 (A): HA 3.783 3.783 3.944 -0.161 RESID 19 (A): H 8.719 8.719 8.464 0.255 RESID 20 (R): HA 4.121 4.121 4.003 0.118 RESID 20 (R): H 7.889 7.889 7.589 0.300 RESID 21 (R): HA 4.080 4.080 4.062 0.018 RESID 21 (R): H 7.968 7.968 7.675 0.293 RESID 22 (E): HA 4.389 4.389 4.274 0.115 RESID 22 (E): H 8.035 8.035 8.408 -0.373 RESID 23 (G): H 7.912 7.912 7.980 -0.068 RESID 24 (L): HA 4.840 4.840 4.645 0.195 RESID 24 (L): H 8.149 8.149 8.054 0.095 RESID 25 (S): HA 4.563 4.563 4.842 -0.279 RESID 25 (S): H 8.182 8.182 8.243 -0.061 RESID 26 (K): HA 3.697 3.697 3.917 -0.220 RESID 26 (K): H 9.270 9.270 8.773 0.497 RESID 27 (S): HA 3.972 3.972 4.332 -0.360 RESID 27 (S): H 8.615 8.615 8.175 0.440 RESID 28 (E): HA 4.169 4.169 4.067 0.102 RESID 28 (E): H 7.969 7.969 8.453 -0.484 RESID 29 (M): HA 4.239 4.239 4.316 -0.077 RESID 29 (M): H 8.768 8.768 8.487 0.281 RESID 30 (I): HA 3.375 3.375 3.765 -0.390 RESID 30 (I): H 7.966 7.966 7.428 0.538 RESID 31 (N): HA 4.236 4.236 4.472 -0.236 RESID 31 (N): H 7.862 7.862 7.978 -0.116 RESID 32 (V): HA 3.708 3.708 3.688 0.020 RESID 32 (V): H 8.463 8.463 7.599 0.864 RESID 33 (A): HA 3.815 3.815 4.096 -0.281 RESID 33 (A): H 8.285 8.285 7.934 0.351 RESID 34 (L): HA 3.952 3.952 4.168 -0.216 RESID 34 (L): H 8.506 8.506 7.732 0.774 RESID 35 (Q): HA 3.999 3.999 4.071 -0.072 RESID 35 (Q): H 8.340 8.340 8.075 0.265 RESID 36 (H): HA 4.525 4.525 4.550 -0.025 RESID 36 (H): H 7.859 7.859 7.609 0.250 RESID 37 (Y): HA 4.298 4.298 4.119 0.179 RESID 37 (Y): H 7.655 7.655 8.003 -0.348 N HA C CA CB H RESID 3 (L): ----- -0.128 ----- ----- ----- 0.905 RESID 4 (C): ----- 0.778 ----- ----- ----- 0.605 RESID 5 (I): ----- 0.228 ----- ----- ----- 0.931 RESID 6 (W): ----- -0.534 ----- ----- ----- 0.205 RESID 7 (L): ----- 0.010 ----- ----- ----- 0.109 RESID 8 (S): ----- 0.234 ----- ----- ----- 1.033 RESID 9 (D): ----- -0.044 ----- ----- ----- 0.461 RESID 10 (Q): ----- -0.050 ----- ----- ----- 0.328 RESID 11 (T): ----- -0.620 ----- ----- ----- 0.503 RESID 12 (L): ----- -0.203 ----- ----- ----- 0.857 RESID 13 (E): ----- -0.091 ----- ----- ----- 0.320 RESID 14 (D): ----- -0.016 ----- ----- ----- 0.244 RESID 15 (L): ----- -0.191 ----- ----- ----- 1.038 RESID 16 (E): ----- -0.358 ----- ----- ----- 0.458 RESID 17 (K): ----- -0.202 ----- ----- ----- 0.463 RESID 18 (M): ----- 0.001 ----- ----- ----- 0.691 RESID 19 (A): ----- -0.161 ----- ----- ----- 0.255 RESID 20 (R): ----- 0.118 ----- ----- ----- 0.300 RESID 21 (R): ----- 0.018 ----- ----- ----- 0.293 RESID 22 (E): ----- 0.115 ----- ----- ----- -0.373 RESID 23 (G): ----- ----- ----- ----- ----- -0.068 RESID 24 (L): ----- 0.195 ----- ----- ----- 0.095 RESID 25 (S): ----- -0.279 ----- ----- ----- -0.061 RESID 26 (K): ----- -0.220 ----- ----- ----- 0.497 RESID 27 (S): ----- -0.360 ----- ----- ----- 0.440 RESID 28 (E): ----- 0.102 ----- ----- ----- -0.484 RESID 29 (M): ----- -0.077 ----- ----- ----- 0.281 RESID 30 (I): ----- -0.390 ----- ----- ----- 0.538 RESID 31 (N): ----- -0.236 ----- ----- ----- -0.116 RESID 32 (V): ----- 0.020 ----- ----- ----- 0.864 RESID 33 (A): ----- -0.281 ----- ----- ----- 0.351 RESID 34 (L): ----- -0.216 ----- ----- ----- 0.774 RESID 35 (Q): ----- -0.072 ----- ----- ----- 0.265 RESID 36 (H): ----- -0.025 ----- ----- ----- 0.250 RESID 37 (Y): ----- 0.179 ----- ----- ----- -0.348 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 37 Average Difference: 0.059 +/- 0.258 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: 0.533 ppm Count: 36 Average Difference: -0.377 +/- 0.382 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.906 0.182 RESID 2 (W): H 9.010 9.010 8.264 0.746 RESID 3 (L): HA 4.690 4.690 4.781 -0.091 RESID 3 (L): H 9.506 9.506 8.456 1.050 RESID 4 (C): HA 5.805 5.805 4.961 0.844 RESID 4 (C): H 8.997 8.997 8.727 0.270 RESID 5 (I): HA 4.775 4.775 4.560 0.215 RESID 5 (I): H 9.319 9.319 8.355 0.964 RESID 6 (W): HA 4.356 4.356 5.044 -0.688 RESID 6 (W): H 8.606 8.606 8.295 0.311 RESID 7 (L): HA 4.528 4.528 4.439 0.089 RESID 7 (L): H 7.784 7.784 7.939 -0.155 RESID 8 (S): HA 4.275 4.275 4.073 0.202 RESID 8 (S): H 8.678 8.678 8.195 0.483 RESID 9 (D): HA 4.175 4.175 4.267 -0.092 RESID 9 (D): H 9.066 9.066 8.364 0.702 RESID 10 (Q): HA 3.958 3.958 3.995 -0.037 RESID 10 (Q): H 8.689 8.689 8.703 -0.014 RESID 11 (T): HA 4.045 4.045 4.192 -0.147 RESID 11 (T): H 8.000 8.000 7.624 0.376 RESID 12 (L): HA 3.832 3.832 4.171 -0.339 RESID 12 (L): H 8.482 8.482 7.660 0.822 RESID 13 (E): HA 4.031 4.031 4.141 -0.110 RESID 13 (E): H 8.242 8.242 8.175 0.067 RESID 14 (D): HA 4.384 4.384 4.363 0.021 RESID 14 (D): H 8.128 8.128 8.408 -0.280 RESID 15 (L): HA 4.018 4.018 4.201 -0.183 RESID 15 (L): H 8.721 8.721 7.557 1.164 RESID 16 (E): HA 3.919 3.919 4.360 -0.441 RESID 16 (E): H 8.468 8.468 8.011 0.457 RESID 17 (K): HA 3.988 3.988 4.228 -0.240 RESID 17 (K): H 8.128 8.128 7.545 0.583 RESID 18 (M): HA 4.115 4.115 4.338 -0.223 RESID 18 (M): H 8.403 8.403 7.690 0.713 RESID 19 (A): HA 3.783 3.783 4.081 -0.298 RESID 19 (A): H 8.719 8.719 8.333 0.386 RESID 20 (R): HA 4.121 4.121 4.125 -0.004 RESID 20 (R): H 7.889 7.889 7.745 0.144 RESID 21 (R): HA 4.080 4.080 4.111 -0.031 RESID 21 (R): H 7.968 7.968 8.645 -0.677 RESID 22 (E): HA 4.389 4.389 4.486 -0.097 RESID 22 (E): H 8.035 8.035 7.980 0.055 RESID 23 (G): H 7.912 7.912 7.710 0.202 RESID 24 (L): HA 4.840 4.840 3.864 0.976 RESID 24 (L): H 8.149 8.149 7.526 0.623 RESID 25 (S): HA 4.563 4.563 4.401 0.162 RESID 25 (S): H 8.182 8.182 8.145 0.037 RESID 26 (K): HA 3.697 3.697 4.044 -0.347 RESID 26 (K): H 9.270 9.270 8.872 0.398 RESID 27 (S): HA 3.972 3.972 4.398 -0.426 RESID 27 (S): H 8.615 8.615 8.202 0.413 RESID 28 (E): HA 4.169 4.169 4.119 0.050 RESID 28 (E): H 7.969 7.969 8.476 -0.507 RESID 29 (M): HA 4.239 4.239 4.336 -0.097 RESID 29 (M): H 8.768 8.768 8.495 0.273 RESID 30 (I): HA 3.375 3.375 3.849 -0.474 RESID 30 (I): H 7.966 7.966 7.367 0.599 RESID 31 (N): HA 4.236 4.236 4.537 -0.301 RESID 31 (N): H 7.862 7.862 8.243 -0.381 RESID 32 (V): HA 3.708 3.708 3.794 -0.086 RESID 32 (V): H 8.463 8.463 8.041 0.422 RESID 33 (A): HA 3.815 3.815 4.086 -0.271 RESID 33 (A): H 8.285 8.285 7.732 0.553 RESID 34 (L): HA 3.952 3.952 4.276 -0.324 RESID 34 (L): H 8.506 8.506 7.562 0.944 RESID 35 (Q): HA 3.999 3.999 4.086 -0.087 RESID 35 (Q): H 8.340 8.340 7.692 0.647 RESID 36 (H): HA 4.525 4.525 4.722 -0.197 RESID 36 (H): H 7.859 7.859 7.668 0.191 RESID 37 (Y): HA 4.298 4.298 4.508 -0.210 RESID 37 (Y): H 7.655 7.655 7.477 0.178 N HA C CA CB H RESID 3 (L): ----- -0.091 ----- ----- ----- 1.050 RESID 4 (C): ----- 0.844 ----- ----- ----- 0.270 RESID 5 (I): ----- 0.215 ----- ----- ----- 0.964 RESID 6 (W): ----- -0.688 ----- ----- ----- 0.311 RESID 7 (L): ----- 0.089 ----- ----- ----- -0.155 RESID 8 (S): ----- 0.202 ----- ----- ----- 0.483 RESID 9 (D): ----- -0.092 ----- ----- ----- 0.702 RESID 10 (Q): ----- -0.037 ----- ----- ----- -0.014 RESID 11 (T): ----- -0.147 ----- ----- ----- 0.376 RESID 12 (L): ----- -0.339 ----- ----- ----- 0.822 RESID 13 (E): ----- -0.110 ----- ----- ----- 0.067 RESID 14 (D): ----- 0.021 ----- ----- ----- -0.280 RESID 15 (L): ----- -0.183 ----- ----- ----- 1.164 RESID 16 (E): ----- -0.441 ----- ----- ----- 0.457 RESID 17 (K): ----- -0.240 ----- ----- ----- 0.583 RESID 18 (M): ----- -0.223 ----- ----- ----- 0.713 RESID 19 (A): ----- -0.298 ----- ----- ----- 0.386 RESID 20 (R): ----- -0.004 ----- ----- ----- 0.144 RESID 21 (R): ----- -0.031 ----- ----- ----- -0.677 RESID 22 (E): ----- -0.097 ----- ----- ----- 0.055 RESID 23 (G): ----- ----- ----- ----- ----- 0.202 RESID 24 (L): ----- 0.976 ----- ----- ----- 0.623 RESID 25 (S): ----- 0.162 ----- ----- ----- 0.037 RESID 26 (K): ----- -0.347 ----- ----- ----- 0.398 RESID 27 (S): ----- -0.426 ----- ----- ----- 0.413 RESID 28 (E): ----- 0.050 ----- ----- ----- -0.507 RESID 29 (M): ----- -0.097 ----- ----- ----- 0.273 RESID 30 (I): ----- -0.474 ----- ----- ----- 0.599 RESID 31 (N): ----- -0.301 ----- ----- ----- -0.381 RESID 32 (V): ----- -0.086 ----- ----- ----- 0.422 RESID 33 (A): ----- -0.271 ----- ----- ----- 0.553 RESID 34 (L): ----- -0.324 ----- ----- ----- 0.944 RESID 35 (Q): ----- -0.087 ----- ----- ----- 0.647 RESID 36 (H): ----- -0.197 ----- ----- ----- 0.191 RESID 37 (Y): ----- -0.210 ----- ----- ----- 0.178 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 37 Average Difference: 0.099 +/- 0.316 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: 0.550 ppm Count: 36 Average Difference: -0.354 +/- 0.427 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.887 0.201 RESID 2 (W): H 9.010 9.010 8.373 0.637 RESID 3 (L): HA 4.690 4.690 4.702 -0.012 RESID 3 (L): H 9.506 9.506 8.533 0.973 RESID 4 (C): HA 5.805 5.805 4.879 0.926 RESID 4 (C): H 8.997 8.997 8.614 0.383 RESID 5 (I): HA 4.775 4.775 4.588 0.187 RESID 5 (I): H 9.319 9.319 8.347 0.972 RESID 6 (W): HA 4.356 4.356 4.945 -0.589 RESID 6 (W): H 8.606 8.606 8.375 0.231 RESID 7 (L): HA 4.528 4.528 4.406 0.122 RESID 7 (L): H 7.784 7.784 7.774 0.010 RESID 8 (S): HA 4.275 4.275 4.107 0.168 RESID 8 (S): H 8.678 8.678 7.879 0.799 RESID 9 (D): HA 4.175 4.175 4.258 -0.083 RESID 9 (D): H 9.066 9.066 8.610 0.456 RESID 10 (Q): HA 3.958 3.958 4.045 -0.087 RESID 10 (Q): H 8.689 8.689 8.711 -0.022 RESID 11 (T): HA 4.045 4.045 4.340 -0.295 RESID 11 (T): H 8.000 8.000 7.492 0.508 RESID 12 (L): HA 3.832 3.832 4.203 -0.371 RESID 12 (L): H 8.482 8.482 7.537 0.945 RESID 13 (E): HA 4.031 4.031 4.116 -0.085 RESID 13 (E): H 8.242 8.242 8.276 -0.034 RESID 14 (D): HA 4.384 4.384 4.402 -0.018 RESID 14 (D): H 8.128 8.128 7.651 0.477 RESID 15 (L): HA 4.018 4.018 4.310 -0.292 RESID 15 (L): H 8.721 8.721 7.469 1.252 RESID 16 (E): HA 3.919 3.919 4.255 -0.336 RESID 16 (E): H 8.468 8.468 7.427 1.041 RESID 17 (K): HA 3.988 3.988 4.325 -0.337 RESID 17 (K): H 8.128 8.128 7.441 0.687 RESID 18 (M): HA 4.115 4.115 4.490 -0.375 RESID 18 (M): H 8.403 8.403 7.714 0.689 RESID 19 (A): HA 3.783 3.783 4.348 -0.565 RESID 19 (A): H 8.719 8.719 8.076 0.643 RESID 20 (R): HA 4.121 4.121 4.086 0.035 RESID 20 (R): H 7.889 7.889 7.622 0.267 RESID 21 (R): HA 4.080 4.080 4.072 0.008 RESID 21 (R): H 7.968 7.968 8.611 -0.643 RESID 22 (E): HA 4.389 4.389 4.385 0.004 RESID 22 (E): H 8.035 8.035 8.540 -0.505 RESID 23 (G): H 7.912 7.912 7.987 -0.075 RESID 24 (L): HA 4.840 4.840 3.868 0.972 RESID 24 (L): H 8.149 8.149 7.890 0.259 RESID 25 (S): HA 4.563 4.563 4.363 0.200 RESID 25 (S): H 8.182 8.182 8.335 -0.153 RESID 26 (K): HA 3.697 3.697 3.973 -0.276 RESID 26 (K): H 9.270 9.270 8.856 0.414 RESID 27 (S): HA 3.972 3.972 4.324 -0.352 RESID 27 (S): H 8.615 8.615 8.200 0.415 RESID 28 (E): HA 4.169 4.169 4.042 0.127 RESID 28 (E): H 7.969 7.969 8.123 -0.154 RESID 29 (M): HA 4.239 4.239 4.331 -0.092 RESID 29 (M): H 8.768 8.768 8.770 -0.002 RESID 30 (I): HA 3.375 3.375 3.819 -0.444 RESID 30 (I): H 7.966 7.966 7.601 0.365 RESID 31 (N): HA 4.236 4.236 4.542 -0.306 RESID 31 (N): H 7.862 7.862 7.362 0.500 RESID 32 (V): HA 3.708 3.708 3.588 0.120 RESID 32 (V): H 8.463 8.463 7.923 0.540 RESID 33 (A): HA 3.815 3.815 3.391 0.424 RESID 33 (A): H 8.285 8.285 7.617 0.668 RESID 34 (L): HA 3.952 3.952 4.155 -0.203 RESID 34 (L): H 8.506 8.506 7.465 1.041 RESID 35 (Q): HA 3.999 3.999 4.163 -0.164 RESID 35 (Q): H 8.340 8.340 7.605 0.735 RESID 36 (H): HA 4.525 4.525 4.667 -0.142 RESID 36 (H): H 7.859 7.859 8.196 -0.337 RESID 37 (Y): HA 4.298 4.298 4.526 -0.228 RESID 37 (Y): H 7.655 7.655 7.629 0.026 N HA C CA CB H RESID 3 (L): ----- -0.012 ----- ----- ----- 0.973 RESID 4 (C): ----- 0.926 ----- ----- ----- 0.383 RESID 5 (I): ----- 0.187 ----- ----- ----- 0.972 RESID 6 (W): ----- -0.589 ----- ----- ----- 0.231 RESID 7 (L): ----- 0.122 ----- ----- ----- 0.010 RESID 8 (S): ----- 0.168 ----- ----- ----- 0.799 RESID 9 (D): ----- -0.083 ----- ----- ----- 0.456 RESID 10 (Q): ----- -0.087 ----- ----- ----- -0.022 RESID 11 (T): ----- -0.295 ----- ----- ----- 0.508 RESID 12 (L): ----- -0.371 ----- ----- ----- 0.945 RESID 13 (E): ----- -0.085 ----- ----- ----- -0.034 RESID 14 (D): ----- -0.018 ----- ----- ----- 0.477 RESID 15 (L): ----- -0.292 ----- ----- ----- 1.252 RESID 16 (E): ----- -0.336 ----- ----- ----- 1.041 RESID 17 (K): ----- -0.337 ----- ----- ----- 0.687 RESID 18 (M): ----- -0.375 ----- ----- ----- 0.689 RESID 19 (A): ----- -0.565 ----- ----- ----- 0.643 RESID 20 (R): ----- 0.035 ----- ----- ----- 0.267 RESID 21 (R): ----- 0.008 ----- ----- ----- -0.643 RESID 22 (E): ----- 0.004 ----- ----- ----- -0.505 RESID 23 (G): ----- ----- ----- ----- ----- -0.075 RESID 24 (L): ----- 0.972 ----- ----- ----- 0.259 RESID 25 (S): ----- 0.200 ----- ----- ----- -0.153 RESID 26 (K): ----- -0.276 ----- ----- ----- 0.414 RESID 27 (S): ----- -0.352 ----- ----- ----- 0.415 RESID 28 (E): ----- 0.127 ----- ----- ----- -0.154 RESID 29 (M): ----- -0.092 ----- ----- ----- -0.002 RESID 30 (I): ----- -0.444 ----- ----- ----- 0.365 RESID 31 (N): ----- -0.306 ----- ----- ----- 0.500 RESID 32 (V): ----- 0.120 ----- ----- ----- 0.540 RESID 33 (A): ----- 0.424 ----- ----- ----- 0.668 RESID 34 (L): ----- -0.203 ----- ----- ----- 1.041 RESID 35 (Q): ----- -0.164 ----- ----- ----- 0.735 RESID 36 (H): ----- -0.142 ----- ----- ----- -0.337 RESID 37 (Y): ----- -0.228 ----- ----- ----- 0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 37 Average Difference: 0.079 +/- 0.344 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: 0.596 ppm Count: 36 Average Difference: -0.389 +/- 0.458 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.940 0.148 RESID 2 (W): H 9.010 9.010 8.257 0.753 RESID 3 (L): HA 4.690 4.690 4.765 -0.075 RESID 3 (L): H 9.506 9.506 8.488 1.018 RESID 4 (C): HA 5.805 5.805 5.004 0.801 RESID 4 (C): H 8.997 8.997 8.727 0.270 RESID 5 (I): HA 4.775 4.775 4.622 0.153 RESID 5 (I): H 9.319 9.319 8.426 0.893 RESID 6 (W): HA 4.356 4.356 4.974 -0.618 RESID 6 (W): H 8.606 8.606 8.390 0.216 RESID 7 (L): HA 4.528 4.528 4.436 0.092 RESID 7 (L): H 7.784 7.784 7.811 -0.027 RESID 8 (S): HA 4.275 4.275 3.931 0.344 RESID 8 (S): H 8.678 8.678 8.155 0.522 RESID 9 (D): HA 4.175 4.175 4.244 -0.069 RESID 9 (D): H 9.066 9.066 8.681 0.385 RESID 10 (Q): HA 3.958 3.958 4.228 -0.270 RESID 10 (Q): H 8.689 8.689 8.357 0.332 RESID 11 (T): HA 4.045 4.045 4.257 -0.212 RESID 11 (T): H 8.000 8.000 7.950 0.050 RESID 12 (L): HA 3.832 3.832 4.122 -0.290 RESID 12 (L): H 8.482 8.482 7.825 0.657 RESID 13 (E): HA 4.031 4.031 4.153 -0.122 RESID 13 (E): H 8.242 8.242 7.514 0.728 RESID 14 (D): HA 4.384 4.384 4.354 0.030 RESID 14 (D): H 8.128 8.128 7.915 0.213 RESID 15 (L): HA 4.018 4.018 4.109 -0.091 RESID 15 (L): H 8.721 8.721 7.531 1.190 RESID 16 (E): HA 3.919 3.919 4.152 -0.233 RESID 16 (E): H 8.468 8.468 7.948 0.520 RESID 17 (K): HA 3.988 3.988 4.167 -0.179 RESID 17 (K): H 8.128 8.128 7.482 0.646 RESID 18 (M): HA 4.115 4.115 4.488 -0.373 RESID 18 (M): H 8.403 8.403 7.731 0.672 RESID 19 (A): HA 3.783 3.783 4.284 -0.501 RESID 19 (A): H 8.719 8.719 7.586 1.133 RESID 20 (R): HA 4.121 4.121 3.988 0.133 RESID 20 (R): H 7.889 7.889 7.813 0.076 RESID 21 (R): HA 4.080 4.080 4.065 0.015 RESID 21 (R): H 7.968 7.968 7.764 0.204 RESID 22 (E): HA 4.389 4.389 4.316 0.073 RESID 22 (E): H 8.035 8.035 7.970 0.065 RESID 23 (G): H 7.912 7.912 8.217 -0.305 RESID 24 (L): HA 4.840 4.840 4.382 0.458 RESID 24 (L): H 8.149 8.149 7.713 0.436 RESID 25 (S): HA 4.563 4.563 4.596 -0.033 RESID 25 (S): H 8.182 8.182 8.117 0.065 RESID 26 (K): HA 3.697 3.697 4.010 -0.313 RESID 26 (K): H 9.270 9.270 8.720 0.550 RESID 27 (S): HA 3.972 3.972 4.417 -0.445 RESID 27 (S): H 8.615 8.615 8.033 0.582 RESID 28 (E): HA 4.169 4.169 4.125 0.044 RESID 28 (E): H 7.969 7.969 8.808 -0.839 RESID 29 (M): HA 4.239 4.239 4.434 -0.195 RESID 29 (M): H 8.768 8.768 7.924 0.844 RESID 30 (I): HA 3.375 3.375 3.712 -0.337 RESID 30 (I): H 7.966 7.966 7.434 0.532 RESID 31 (N): HA 4.236 4.236 4.425 -0.189 RESID 31 (N): H 7.862 7.862 8.631 -0.769 RESID 32 (V): HA 3.708 3.708 3.685 0.023 RESID 32 (V): H 8.463 8.463 7.532 0.931 RESID 33 (A): HA 3.815 3.815 4.124 -0.309 RESID 33 (A): H 8.285 8.285 7.649 0.636 RESID 34 (L): HA 3.952 3.952 4.166 -0.214 RESID 34 (L): H 8.506 8.506 7.404 1.102 RESID 35 (Q): HA 3.999 3.999 4.058 -0.059 RESID 35 (Q): H 8.340 8.340 7.543 0.797 RESID 36 (H): HA 4.525 4.525 4.658 -0.133 RESID 36 (H): H 7.859 7.859 7.835 0.024 RESID 37 (Y): HA 4.298 4.298 4.307 -0.009 RESID 37 (Y): H 7.655 7.655 7.623 0.032 N HA C CA CB H RESID 3 (L): ----- -0.075 ----- ----- ----- 1.018 RESID 4 (C): ----- 0.801 ----- ----- ----- 0.270 RESID 5 (I): ----- 0.153 ----- ----- ----- 0.893 RESID 6 (W): ----- -0.618 ----- ----- ----- 0.216 RESID 7 (L): ----- 0.092 ----- ----- ----- -0.027 RESID 8 (S): ----- 0.344 ----- ----- ----- 0.522 RESID 9 (D): ----- -0.069 ----- ----- ----- 0.385 RESID 10 (Q): ----- -0.270 ----- ----- ----- 0.332 RESID 11 (T): ----- -0.212 ----- ----- ----- 0.050 RESID 12 (L): ----- -0.290 ----- ----- ----- 0.657 RESID 13 (E): ----- -0.122 ----- ----- ----- 0.728 RESID 14 (D): ----- 0.030 ----- ----- ----- 0.213 RESID 15 (L): ----- -0.091 ----- ----- ----- 1.190 RESID 16 (E): ----- -0.233 ----- ----- ----- 0.520 RESID 17 (K): ----- -0.179 ----- ----- ----- 0.646 RESID 18 (M): ----- -0.373 ----- ----- ----- 0.672 RESID 19 (A): ----- -0.501 ----- ----- ----- 1.133 RESID 20 (R): ----- 0.133 ----- ----- ----- 0.076 RESID 21 (R): ----- 0.015 ----- ----- ----- 0.204 RESID 22 (E): ----- 0.073 ----- ----- ----- 0.065 RESID 23 (G): ----- ----- ----- ----- ----- -0.305 RESID 24 (L): ----- 0.458 ----- ----- ----- 0.436 RESID 25 (S): ----- -0.033 ----- ----- ----- 0.065 RESID 26 (K): ----- -0.313 ----- ----- ----- 0.550 RESID 27 (S): ----- -0.445 ----- ----- ----- 0.582 RESID 28 (E): ----- 0.044 ----- ----- ----- -0.839 RESID 29 (M): ----- -0.195 ----- ----- ----- 0.844 RESID 30 (I): ----- -0.337 ----- ----- ----- 0.532 RESID 31 (N): ----- -0.189 ----- ----- ----- -0.769 RESID 32 (V): ----- 0.023 ----- ----- ----- 0.931 RESID 33 (A): ----- -0.309 ----- ----- ----- 0.636 RESID 34 (L): ----- -0.214 ----- ----- ----- 1.102 RESID 35 (Q): ----- -0.059 ----- ----- ----- 0.797 RESID 36 (H): ----- -0.133 ----- ----- ----- 0.024 RESID 37 (Y): ----- -0.009 ----- ----- ----- 0.032 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 37 Average Difference: 0.058 +/- 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: 0.630 ppm Count: 36 Average Difference: -0.420 +/- 0.476 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.679 0.409 RESID 2 (W): H 9.010 9.010 8.276 0.734 RESID 3 (L): HA 4.690 4.690 4.750 -0.060 RESID 3 (L): H 9.506 9.506 8.413 1.093 RESID 4 (C): HA 5.805 5.805 4.985 0.820 RESID 4 (C): H 8.997 8.997 8.751 0.246 RESID 5 (I): HA 4.775 4.775 4.697 0.078 RESID 5 (I): H 9.319 9.319 8.460 0.859 RESID 6 (W): HA 4.356 4.356 5.016 -0.660 RESID 6 (W): H 8.606 8.606 8.344 0.262 RESID 7 (L): HA 4.528 4.528 4.346 0.182 RESID 7 (L): H 7.784 7.784 7.953 -0.169 RESID 8 (S): HA 4.275 4.275 4.074 0.201 RESID 8 (S): H 8.678 8.678 8.007 0.671 RESID 9 (D): HA 4.175 4.175 4.397 -0.222 RESID 9 (D): H 9.066 9.066 8.291 0.775 RESID 10 (Q): HA 3.958 3.958 3.976 -0.018 RESID 10 (Q): H 8.689 8.689 8.865 -0.176 RESID 11 (T): HA 4.045 4.045 4.212 -0.167 RESID 11 (T): H 8.000 8.000 7.628 0.372 RESID 12 (L): HA 3.832 3.832 4.138 -0.306 RESID 12 (L): H 8.482 8.482 7.698 0.784 RESID 13 (E): HA 4.031 4.031 4.028 0.003 RESID 13 (E): H 8.242 8.242 8.098 0.144 RESID 14 (D): HA 4.384 4.384 4.336 0.048 RESID 14 (D): H 8.128 8.128 8.521 -0.393 RESID 15 (L): HA 4.018 4.018 4.161 -0.143 RESID 15 (L): H 8.721 8.721 7.425 1.296 RESID 16 (E): HA 3.919 3.919 4.218 -0.299 RESID 16 (E): H 8.468 8.468 7.873 0.595 RESID 17 (K): HA 3.988 3.988 4.259 -0.271 RESID 17 (K): H 8.128 8.128 7.482 0.646 RESID 18 (M): HA 4.115 4.115 4.367 -0.252 RESID 18 (M): H 8.403 8.403 7.448 0.955 RESID 19 (A): HA 3.783 3.783 4.266 -0.483 RESID 19 (A): H 8.719 8.719 7.908 0.811 RESID 20 (R): HA 4.121 4.121 4.034 0.087 RESID 20 (R): H 7.889 7.889 7.644 0.245 RESID 21 (R): HA 4.080 4.080 4.077 0.003 RESID 21 (R): H 7.968 7.968 8.306 -0.338 RESID 22 (E): HA 4.389 4.389 4.328 0.061 RESID 22 (E): H 8.035 8.035 8.013 0.022 RESID 23 (G): H 7.912 7.912 7.917 -0.005 RESID 24 (L): HA 4.840 4.840 4.831 0.009 RESID 24 (L): H 8.149 8.149 7.874 0.275 RESID 25 (S): HA 4.563 4.563 4.734 -0.171 RESID 25 (S): H 8.182 8.182 8.317 -0.135 RESID 26 (K): HA 3.697 3.697 4.042 -0.345 RESID 26 (K): H 9.270 9.270 8.819 0.451 RESID 27 (S): HA 3.972 3.972 4.305 -0.333 RESID 27 (S): H 8.615 8.615 7.751 0.864 RESID 28 (E): HA 4.169 4.169 4.061 0.108 RESID 28 (E): H 7.969 7.969 7.625 0.344 RESID 29 (M): HA 4.239 4.239 4.329 -0.090 RESID 29 (M): H 8.768 8.768 8.405 0.363 RESID 30 (I): HA 3.375 3.375 3.721 -0.346 RESID 30 (I): H 7.966 7.966 7.411 0.555 RESID 31 (N): HA 4.236 4.236 4.479 -0.243 RESID 31 (N): H 7.862 7.862 8.445 -0.583 RESID 32 (V): HA 3.708 3.708 3.631 0.077 RESID 32 (V): H 8.463 8.463 7.637 0.826 RESID 33 (A): HA 3.815 3.815 4.108 -0.293 RESID 33 (A): H 8.285 8.285 7.766 0.519 RESID 34 (L): HA 3.952 3.952 4.201 -0.249 RESID 34 (L): H 8.506 8.506 7.617 0.889 RESID 35 (Q): HA 3.999 3.999 4.093 -0.094 RESID 35 (Q): H 8.340 8.340 7.689 0.651 RESID 36 (H): HA 4.525 4.525 4.703 -0.178 RESID 36 (H): H 7.859 7.859 7.654 0.205 RESID 37 (Y): HA 4.298 4.298 4.584 -0.286 RESID 37 (Y): H 7.655 7.655 7.550 0.105 N HA C CA CB H RESID 3 (L): ----- -0.060 ----- ----- ----- 1.093 RESID 4 (C): ----- 0.820 ----- ----- ----- 0.246 RESID 5 (I): ----- 0.078 ----- ----- ----- 0.859 RESID 6 (W): ----- -0.660 ----- ----- ----- 0.262 RESID 7 (L): ----- 0.182 ----- ----- ----- -0.169 RESID 8 (S): ----- 0.201 ----- ----- ----- 0.671 RESID 9 (D): ----- -0.222 ----- ----- ----- 0.775 RESID 10 (Q): ----- -0.018 ----- ----- ----- -0.176 RESID 11 (T): ----- -0.167 ----- ----- ----- 0.372 RESID 12 (L): ----- -0.306 ----- ----- ----- 0.784 RESID 13 (E): ----- 0.003 ----- ----- ----- 0.144 RESID 14 (D): ----- 0.048 ----- ----- ----- -0.393 RESID 15 (L): ----- -0.143 ----- ----- ----- 1.296 RESID 16 (E): ----- -0.299 ----- ----- ----- 0.595 RESID 17 (K): ----- -0.271 ----- ----- ----- 0.646 RESID 18 (M): ----- -0.252 ----- ----- ----- 0.955 RESID 19 (A): ----- -0.483 ----- ----- ----- 0.811 RESID 20 (R): ----- 0.087 ----- ----- ----- 0.245 RESID 21 (R): ----- 0.003 ----- ----- ----- -0.338 RESID 22 (E): ----- 0.061 ----- ----- ----- 0.022 RESID 23 (G): ----- ----- ----- ----- ----- -0.005 RESID 24 (L): ----- 0.009 ----- ----- ----- 0.275 RESID 25 (S): ----- -0.171 ----- ----- ----- -0.135 RESID 26 (K): ----- -0.345 ----- ----- ----- 0.451 RESID 27 (S): ----- -0.333 ----- ----- ----- 0.864 RESID 28 (E): ----- 0.108 ----- ----- ----- 0.344 RESID 29 (M): ----- -0.090 ----- ----- ----- 0.363 RESID 30 (I): ----- -0.346 ----- ----- ----- 0.555 RESID 31 (N): ----- -0.243 ----- ----- ----- -0.583 RESID 32 (V): ----- 0.077 ----- ----- ----- 0.826 RESID 33 (A): ----- -0.293 ----- ----- ----- 0.519 RESID 34 (L): ----- -0.249 ----- ----- ----- 0.889 RESID 35 (Q): ----- -0.094 ----- ----- ----- 0.651 RESID 36 (H): ----- -0.178 ----- ----- ----- 0.205 RESID 37 (Y): ----- -0.286 ----- ----- ----- 0.105 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 37 Average Difference: 0.079 +/- 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: 0.601 ppm Count: 36 Average Difference: -0.410 +/- 0.445 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.902 0.186 RESID 2 (W): H 9.010 9.010 8.235 0.775 RESID 3 (L): HA 4.690 4.690 4.773 -0.083 RESID 3 (L): H 9.506 9.506 8.457 1.049 RESID 4 (C): HA 5.805 5.805 4.991 0.814 RESID 4 (C): H 8.997 8.997 8.714 0.283 RESID 5 (I): HA 4.775 4.775 4.602 0.173 RESID 5 (I): H 9.319 9.319 8.451 0.868 RESID 6 (W): HA 4.356 4.356 4.966 -0.610 RESID 6 (W): H 8.606 8.606 8.402 0.204 RESID 7 (L): HA 4.528 4.528 4.502 0.026 RESID 7 (L): H 7.784 7.784 7.864 -0.080 RESID 8 (S): HA 4.275 4.275 4.018 0.257 RESID 8 (S): H 8.678 8.678 8.182 0.496 RESID 9 (D): HA 4.175 4.175 4.590 -0.415 RESID 9 (D): H 9.066 9.066 8.125 0.941 RESID 10 (Q): HA 3.958 3.958 4.021 -0.063 RESID 10 (Q): H 8.689 8.689 8.758 -0.069 RESID 11 (T): HA 4.045 4.045 4.218 -0.173 RESID 11 (T): H 8.000 8.000 7.861 0.139 RESID 12 (L): HA 3.832 3.832 4.003 -0.171 RESID 12 (L): H 8.482 8.482 8.130 0.352 RESID 13 (E): HA 4.031 4.031 3.990 0.041 RESID 13 (E): H 8.242 8.242 8.180 0.062 RESID 14 (D): HA 4.384 4.384 4.373 0.011 RESID 14 (D): H 8.128 8.128 8.572 -0.444 RESID 15 (L): HA 4.018 4.018 4.038 -0.020 RESID 15 (L): H 8.721 8.721 7.449 1.272 RESID 16 (E): HA 3.919 3.919 3.975 -0.056 RESID 16 (E): H 8.468 8.468 8.156 0.312 RESID 17 (K): HA 3.988 3.988 4.226 -0.238 RESID 17 (K): H 8.128 8.128 7.661 0.467 RESID 18 (M): HA 4.115 4.115 4.470 -0.355 RESID 18 (M): H 8.403 8.403 7.497 0.906 RESID 19 (A): HA 3.783 3.783 4.343 -0.560 RESID 19 (A): H 8.719 8.719 8.092 0.627 RESID 20 (R): HA 4.121 4.121 4.047 0.074 RESID 20 (R): H 7.889 7.889 7.779 0.110 RESID 21 (R): HA 4.080 4.080 4.069 0.011 RESID 21 (R): H 7.968 7.968 8.196 -0.228 RESID 22 (E): HA 4.389 4.389 4.283 0.106 RESID 22 (E): H 8.035 8.035 8.152 -0.117 RESID 23 (G): H 7.912 7.912 7.861 0.051 RESID 24 (L): HA 4.840 4.840 4.799 0.041 RESID 24 (L): H 8.149 8.149 7.806 0.343 RESID 25 (S): HA 4.563 4.563 4.755 -0.192 RESID 25 (S): H 8.182 8.182 8.307 -0.125 RESID 26 (K): HA 3.697 3.697 3.945 -0.248 RESID 26 (K): H 9.270 9.270 8.841 0.429 RESID 27 (S): HA 3.972 3.972 4.364 -0.392 RESID 27 (S): H 8.615 8.615 8.193 0.422 RESID 28 (E): HA 4.169 4.169 4.270 -0.101 RESID 28 (E): H 7.969 7.969 8.534 -0.565 RESID 29 (M): HA 4.239 4.239 4.329 -0.090 RESID 29 (M): H 8.768 8.768 8.590 0.178 RESID 30 (I): HA 3.375 3.375 3.754 -0.379 RESID 30 (I): H 7.966 7.966 7.653 0.313 RESID 31 (N): HA 4.236 4.236 4.429 -0.193 RESID 31 (N): H 7.862 7.862 8.375 -0.513 RESID 32 (V): HA 3.708 3.708 3.720 -0.012 RESID 32 (V): H 8.463 8.463 7.474 0.989 RESID 33 (A): HA 3.815 3.815 4.249 -0.434 RESID 33 (A): H 8.285 8.285 7.637 0.648 RESID 34 (L): HA 3.952 3.952 4.150 -0.198 RESID 34 (L): H 8.506 8.506 7.255 1.251 RESID 35 (Q): HA 3.999 3.999 3.985 0.014 RESID 35 (Q): H 8.340 8.340 7.235 1.105 RESID 36 (H): HA 4.525 4.525 4.403 0.122 RESID 36 (H): H 7.859 7.859 6.960 0.898 RESID 37 (Y): HA 4.298 4.298 4.314 -0.016 RESID 37 (Y): H 7.655 7.655 8.136 -0.481 N HA C CA CB H RESID 3 (L): ----- -0.083 ----- ----- ----- 1.049 RESID 4 (C): ----- 0.814 ----- ----- ----- 0.283 RESID 5 (I): ----- 0.173 ----- ----- ----- 0.868 RESID 6 (W): ----- -0.610 ----- ----- ----- 0.204 RESID 7 (L): ----- 0.026 ----- ----- ----- -0.080 RESID 8 (S): ----- 0.257 ----- ----- ----- 0.496 RESID 9 (D): ----- -0.415 ----- ----- ----- 0.941 RESID 10 (Q): ----- -0.063 ----- ----- ----- -0.069 RESID 11 (T): ----- -0.173 ----- ----- ----- 0.139 RESID 12 (L): ----- -0.171 ----- ----- ----- 0.352 RESID 13 (E): ----- 0.041 ----- ----- ----- 0.062 RESID 14 (D): ----- 0.011 ----- ----- ----- -0.444 RESID 15 (L): ----- -0.020 ----- ----- ----- 1.272 RESID 16 (E): ----- -0.056 ----- ----- ----- 0.312 RESID 17 (K): ----- -0.238 ----- ----- ----- 0.467 RESID 18 (M): ----- -0.355 ----- ----- ----- 0.906 RESID 19 (A): ----- -0.560 ----- ----- ----- 0.627 RESID 20 (R): ----- 0.074 ----- ----- ----- 0.110 RESID 21 (R): ----- 0.011 ----- ----- ----- -0.228 RESID 22 (E): ----- 0.106 ----- ----- ----- -0.117 RESID 23 (G): ----- ----- ----- ----- ----- 0.051 RESID 24 (L): ----- 0.041 ----- ----- ----- 0.343 RESID 25 (S): ----- -0.192 ----- ----- ----- -0.125 RESID 26 (K): ----- -0.248 ----- ----- ----- 0.429 RESID 27 (S): ----- -0.392 ----- ----- ----- 0.422 RESID 28 (E): ----- -0.101 ----- ----- ----- -0.565 RESID 29 (M): ----- -0.090 ----- ----- ----- 0.178 RESID 30 (I): ----- -0.379 ----- ----- ----- 0.313 RESID 31 (N): ----- -0.193 ----- ----- ----- -0.513 RESID 32 (V): ----- -0.012 ----- ----- ----- 0.989 RESID 33 (A): ----- -0.434 ----- ----- ----- 0.648 RESID 34 (L): ----- -0.198 ----- ----- ----- 1.251 RESID 35 (Q): ----- 0.014 ----- ----- ----- 1.105 RESID 36 (H): ----- 0.122 ----- ----- ----- 0.898 RESID 37 (Y): ----- -0.016 ----- ----- ----- -0.481 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 37 Average Difference: 0.071 +/- 0.267 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: 0.617 ppm Count: 36 Average Difference: -0.357 +/- 0.510 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.759 0.329 RESID 2 (W): H 9.010 9.010 8.339 0.671 RESID 3 (L): HA 4.690 4.690 4.772 -0.082 RESID 3 (L): H 9.506 9.506 8.419 1.087 RESID 4 (C): HA 5.805 5.805 4.983 0.822 RESID 4 (C): H 8.997 8.997 8.718 0.279 RESID 5 (I): HA 4.775 4.775 4.603 0.172 RESID 5 (I): H 9.319 9.319 8.433 0.886 RESID 6 (W): HA 4.356 4.356 4.945 -0.589 RESID 6 (W): H 8.606 8.606 8.455 0.151 RESID 7 (L): HA 4.528 4.528 4.479 0.049 RESID 7 (L): H 7.784 7.784 7.790 -0.006 RESID 8 (S): HA 4.275 4.275 3.978 0.297 RESID 8 (S): H 8.678 8.678 8.263 0.415 RESID 9 (D): HA 4.175 4.175 4.512 -0.337 RESID 9 (D): H 9.066 9.066 8.407 0.659 RESID 10 (Q): HA 3.958 3.958 4.302 -0.344 RESID 10 (Q): H 8.689 8.689 8.126 0.563 RESID 11 (T): HA 4.045 4.045 4.307 -0.262 RESID 11 (T): H 8.000 8.000 8.171 -0.171 RESID 12 (L): HA 3.832 3.832 3.958 -0.126 RESID 12 (L): H 8.482 8.482 7.896 0.586 RESID 13 (E): HA 4.031 4.031 4.011 0.020 RESID 13 (E): H 8.242 8.242 7.660 0.582 RESID 14 (D): HA 4.384 4.384 4.394 -0.010 RESID 14 (D): H 8.128 8.128 8.100 0.028 RESID 15 (L): HA 4.018 4.018 4.189 -0.171 RESID 15 (L): H 8.721 8.721 7.803 0.918 RESID 16 (E): HA 3.919 3.919 4.036 -0.117 RESID 16 (E): H 8.468 8.468 8.379 0.089 RESID 17 (K): HA 3.988 3.988 4.349 -0.361 RESID 17 (K): H 8.128 8.128 7.576 0.552 RESID 18 (M): HA 4.115 4.115 4.475 -0.360 RESID 18 (M): H 8.403 8.403 7.428 0.975 RESID 19 (A): HA 3.783 3.783 3.923 -0.140 RESID 19 (A): H 8.719 8.719 8.169 0.550 RESID 20 (R): HA 4.121 4.121 4.157 -0.036 RESID 20 (R): H 7.889 7.889 8.165 -0.276 RESID 21 (R): HA 4.080 4.080 4.122 -0.042 RESID 21 (R): H 7.968 7.968 8.560 -0.592 RESID 22 (E): HA 4.389 4.389 4.539 -0.150 RESID 22 (E): H 8.035 8.035 8.304 -0.269 RESID 23 (G): H 7.912 7.912 8.087 -0.175 RESID 24 (L): HA 4.840 4.840 3.878 0.962 RESID 24 (L): H 8.149 8.149 8.199 -0.050 RESID 25 (S): HA 4.563 4.563 4.336 0.227 RESID 25 (S): H 8.182 8.182 8.039 0.143 RESID 26 (K): HA 3.697 3.697 4.054 -0.357 RESID 26 (K): H 9.270 9.270 8.670 0.600 RESID 27 (S): HA 3.972 3.972 4.310 -0.338 RESID 27 (S): H 8.615 8.615 8.557 0.058 RESID 28 (E): HA 4.169 4.169 4.122 0.047 RESID 28 (E): H 7.969 7.969 8.444 -0.475 RESID 29 (M): HA 4.239 4.239 4.318 -0.079 RESID 29 (M): H 8.768 8.768 8.071 0.697 RESID 30 (I): HA 3.375 3.375 3.787 -0.412 RESID 30 (I): H 7.966 7.966 7.660 0.306 RESID 31 (N): HA 4.236 4.236 4.542 -0.306 RESID 31 (N): H 7.862 7.862 7.413 0.449 RESID 32 (V): HA 3.708 3.708 3.467 0.241 RESID 32 (V): H 8.463 8.463 7.627 0.836 RESID 33 (A): HA 3.815 3.815 3.418 0.397 RESID 33 (A): H 8.285 8.285 7.566 0.719 RESID 34 (L): HA 3.952 3.952 4.117 -0.165 RESID 34 (L): H 8.506 8.506 7.593 0.913 RESID 35 (Q): HA 3.999 3.999 4.140 -0.141 RESID 35 (Q): H 8.340 8.340 7.687 0.653 RESID 36 (H): HA 4.525 4.525 4.742 -0.217 RESID 36 (H): H 7.859 7.859 8.141 -0.282 RESID 37 (Y): HA 4.298 4.298 4.362 -0.065 RESID 37 (Y): H 7.655 7.655 7.733 -0.078 N HA C CA CB H RESID 3 (L): ----- -0.082 ----- ----- ----- 1.087 RESID 4 (C): ----- 0.822 ----- ----- ----- 0.279 RESID 5 (I): ----- 0.172 ----- ----- ----- 0.886 RESID 6 (W): ----- -0.589 ----- ----- ----- 0.151 RESID 7 (L): ----- 0.049 ----- ----- ----- -0.006 RESID 8 (S): ----- 0.297 ----- ----- ----- 0.415 RESID 9 (D): ----- -0.337 ----- ----- ----- 0.659 RESID 10 (Q): ----- -0.344 ----- ----- ----- 0.563 RESID 11 (T): ----- -0.262 ----- ----- ----- -0.171 RESID 12 (L): ----- -0.126 ----- ----- ----- 0.586 RESID 13 (E): ----- 0.020 ----- ----- ----- 0.582 RESID 14 (D): ----- -0.010 ----- ----- ----- 0.028 RESID 15 (L): ----- -0.171 ----- ----- ----- 0.918 RESID 16 (E): ----- -0.117 ----- ----- ----- 0.089 RESID 17 (K): ----- -0.361 ----- ----- ----- 0.552 RESID 18 (M): ----- -0.360 ----- ----- ----- 0.975 RESID 19 (A): ----- -0.140 ----- ----- ----- 0.550 RESID 20 (R): ----- -0.036 ----- ----- ----- -0.276 RESID 21 (R): ----- -0.042 ----- ----- ----- -0.592 RESID 22 (E): ----- -0.150 ----- ----- ----- -0.269 RESID 23 (G): ----- ----- ----- ----- ----- -0.175 RESID 24 (L): ----- 0.962 ----- ----- ----- -0.050 RESID 25 (S): ----- 0.227 ----- ----- ----- 0.143 RESID 26 (K): ----- -0.357 ----- ----- ----- 0.600 RESID 27 (S): ----- -0.338 ----- ----- ----- 0.058 RESID 28 (E): ----- 0.047 ----- ----- ----- -0.475 RESID 29 (M): ----- -0.079 ----- ----- ----- 0.697 RESID 30 (I): ----- -0.412 ----- ----- ----- 0.306 RESID 31 (N): ----- -0.306 ----- ----- ----- 0.449 RESID 32 (V): ----- 0.241 ----- ----- ----- 0.836 RESID 33 (A): ----- 0.397 ----- ----- ----- 0.719 RESID 34 (L): ----- -0.165 ----- ----- ----- 0.913 RESID 35 (Q): ----- -0.141 ----- ----- ----- 0.653 RESID 36 (H): ----- -0.217 ----- ----- ----- -0.282 RESID 37 (Y): ----- -0.065 ----- ----- ----- -0.078 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 37 Average Difference: 0.059 +/- 0.322 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: 0.554 ppm Count: 36 Average Difference: -0.333 +/- 0.449 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 5.088 5.088 4.821 0.267 RESID 2 (W): H 9.010 9.010 8.293 0.717 RESID 3 (L): HA 4.690 4.690 4.705 -0.015 RESID 3 (L): H 9.506 9.506 8.554 0.952 RESID 4 (C): HA 5.805 5.805 4.908 0.897 RESID 4 (C): H 8.997 8.997 8.640 0.356 RESID 5 (I): HA 4.775 4.775 4.653 0.122 RESID 5 (I): H 9.319 9.319 8.432 0.887 RESID 6 (W): HA 4.356 4.356 4.982 -0.626 RESID 6 (W): H 8.606 8.606 8.416 0.190 RESID 7 (L): HA 4.528 4.528 4.556 -0.028 RESID 7 (L): H 7.784 7.784 7.923 -0.139 RESID 8 (S): HA 4.275 4.275 4.012 0.263 RESID 8 (S): H 8.678 8.678 8.182 0.496 RESID 9 (D): HA 4.175 4.175 4.525 -0.350 RESID 9 (D): H 9.066 9.066 8.110 0.956 RESID 10 (Q): HA 3.958 3.958 4.025 -0.067 RESID 10 (Q): H 8.689 8.689 8.837 -0.148 RESID 11 (T): HA 4.045 4.045 4.203 -0.158 RESID 11 (T): H 8.000 8.000 7.776 0.224 RESID 12 (L): HA 3.832 3.832 4.078 -0.246 RESID 12 (L): H 8.482 8.482 7.931 0.551 RESID 13 (E): HA 4.031 4.031 3.994 0.037 RESID 13 (E): H 8.242 8.242 8.272 -0.030 RESID 14 (D): HA 4.384 4.384 4.390 -0.006 RESID 14 (D): H 8.128 8.128 8.530 -0.402 RESID 15 (L): HA 4.018 4.018 4.227 -0.209 RESID 15 (L): H 8.721 8.721 7.269 1.452 RESID 16 (E): HA 3.919 3.919 4.186 -0.267 RESID 16 (E): H 8.468 8.468 7.812 0.656 RESID 17 (K): HA 3.988 3.988 4.184 -0.196 RESID 17 (K): H 8.128 8.128 8.295 -0.167 RESID 18 (M): HA 4.115 4.115 4.427 -0.312 RESID 18 (M): H 8.403 8.403 7.644 0.759 RESID 19 (A): HA 3.783 3.783 4.285 -0.502 RESID 19 (A): H 8.719 8.719 7.483 1.236 RESID 20 (R): HA 4.121 4.121 4.051 0.070 RESID 20 (R): H 7.889 7.889 8.040 -0.151 RESID 21 (R): HA 4.080 4.080 4.027 0.053 RESID 21 (R): H 7.968 7.968 7.727 0.241 RESID 22 (E): HA 4.389 4.389 4.244 0.145 RESID 22 (E): H 8.035 8.035 7.875 0.160 RESID 23 (G): H 7.912 7.912 8.008 -0.096 RESID 24 (L): HA 4.840 4.840 4.797 0.043 RESID 24 (L): H 8.149 8.149 7.528 0.621 RESID 25 (S): HA 4.563 4.563 4.688 -0.125 RESID 25 (S): H 8.182 8.182 8.224 -0.042 RESID 26 (K): HA 3.697 3.697 3.973 -0.276 RESID 26 (K): H 9.270 9.270 8.766 0.504 RESID 27 (S): HA 3.972 3.972 4.259 -0.287 RESID 27 (S): H 8.615 8.615 7.712 0.903 RESID 28 (E): HA 4.169 4.169 4.097 0.072 RESID 28 (E): H 7.969 7.969 7.969 -0.000 RESID 29 (M): HA 4.239 4.239 4.364 -0.125 RESID 29 (M): H 8.768 8.768 8.353 0.415 RESID 30 (I): HA 3.375 3.375 3.725 -0.350 RESID 30 (I): H 7.966 7.966 7.931 0.035 RESID 31 (N): HA 4.236 4.236 4.454 -0.218 RESID 31 (N): H 7.862 7.862 8.768 -0.906 RESID 32 (V): HA 3.708 3.708 3.780 -0.072 RESID 32 (V): H 8.463 8.463 7.461 1.002 RESID 33 (A): HA 3.815 3.815 4.091 -0.276 RESID 33 (A): H 8.285 8.285 7.875 0.410 RESID 34 (L): HA 3.952 3.952 4.130 -0.178 RESID 34 (L): H 8.506 8.506 7.683 0.823 RESID 35 (Q): HA 3.999 3.999 4.045 -0.046 RESID 35 (Q): H 8.340 8.340 7.911 0.429 RESID 36 (H): HA 4.525 4.525 4.537 -0.012 RESID 36 (H): H 7.859 7.859 7.629 0.230 RESID 37 (Y): HA 4.298 4.298 4.116 0.182 RESID 37 (Y): H 7.655 7.655 8.061 -0.406 N HA C CA CB H RESID 3 (L): ----- -0.015 ----- ----- ----- 0.952 RESID 4 (C): ----- 0.897 ----- ----- ----- 0.356 RESID 5 (I): ----- 0.122 ----- ----- ----- 0.887 RESID 6 (W): ----- -0.626 ----- ----- ----- 0.190 RESID 7 (L): ----- -0.028 ----- ----- ----- -0.139 RESID 8 (S): ----- 0.263 ----- ----- ----- 0.496 RESID 9 (D): ----- -0.350 ----- ----- ----- 0.956 RESID 10 (Q): ----- -0.067 ----- ----- ----- -0.148 RESID 11 (T): ----- -0.158 ----- ----- ----- 0.224 RESID 12 (L): ----- -0.246 ----- ----- ----- 0.551 RESID 13 (E): ----- 0.037 ----- ----- ----- -0.030 RESID 14 (D): ----- -0.006 ----- ----- ----- -0.402 RESID 15 (L): ----- -0.209 ----- ----- ----- 1.452 RESID 16 (E): ----- -0.267 ----- ----- ----- 0.656 RESID 17 (K): ----- -0.196 ----- ----- ----- -0.167 RESID 18 (M): ----- -0.312 ----- ----- ----- 0.759 RESID 19 (A): ----- -0.502 ----- ----- ----- 1.236 RESID 20 (R): ----- 0.070 ----- ----- ----- -0.151 RESID 21 (R): ----- 0.053 ----- ----- ----- 0.241 RESID 22 (E): ----- 0.145 ----- ----- ----- 0.160 RESID 23 (G): ----- ----- ----- ----- ----- -0.096 RESID 24 (L): ----- 0.043 ----- ----- ----- 0.621 RESID 25 (S): ----- -0.125 ----- ----- ----- -0.042 RESID 26 (K): ----- -0.276 ----- ----- ----- 0.504 RESID 27 (S): ----- -0.287 ----- ----- ----- 0.903 RESID 28 (E): ----- 0.072 ----- ----- ----- -0.000 RESID 29 (M): ----- -0.125 ----- ----- ----- 0.415 RESID 30 (I): ----- -0.350 ----- ----- ----- 0.035 RESID 31 (N): ----- -0.218 ----- ----- ----- -0.906 RESID 32 (V): ----- -0.072 ----- ----- ----- 1.002 RESID 33 (A): ----- -0.276 ----- ----- ----- 0.410 RESID 34 (L): ----- -0.178 ----- ----- ----- 0.823 RESID 35 (Q): ----- -0.046 ----- ----- ----- 0.429 RESID 36 (H): ----- -0.012 ----- ----- ----- 0.230 RESID 37 (Y): ----- 0.182 ----- ----- ----- -0.406 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 37 Average Difference: 0.060 +/- 0.271 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: 0.614 ppm Count: 36 Average Difference: -0.353 +/- 0.509 ppm