For BMRB entry 19978: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.531 0.451 RESID 2 (I): H 8.556 8.556 8.319 0.237 RESID 3 (V): HA 3.657 3.657 3.705 -0.048 RESID 3 (V): H 8.158 8.158 7.981 0.177 RESID 4 (E): HA 4.230 4.230 4.042 0.188 RESID 4 (E): H 8.093 8.093 8.434 -0.341 RESID 5 (Q): HA 4.115 4.115 4.118 -0.003 RESID 5 (Q): H 8.265 8.265 8.109 0.156 RESID 6 (C): HA 4.974 4.974 4.600 0.374 RESID 6 (C): H 8.320 8.320 8.370 -0.050 RESID 7 (C): HA 4.882 4.882 4.305 0.577 RESID 7 (C): H 8.255 8.255 8.188 0.067 RESID 8 (T): HA 4.136 4.136 4.435 -0.299 RESID 8 (T): H 8.250 8.250 7.619 0.631 RESID 9 (S): HA 4.769 4.769 4.704 0.065 RESID 9 (S): H 7.478 7.478 7.482 -0.004 RESID 10 (I): HA 4.364 4.364 4.043 0.321 RESID 10 (I): H 7.915 7.915 8.324 -0.409 RESID 11 (C): H 9.622 9.622 8.603 1.019 RESID 12 (S): HA 4.607 4.607 4.606 0.001 RESID 12 (S): H 8.822 8.822 9.260 -0.438 RESID 13 (L): HA 3.887 3.887 4.049 -0.162 RESID 13 (L): H 8.677 8.677 8.791 -0.114 RESID 14 (Y): HA 4.180 4.180 4.352 -0.172 RESID 14 (Y): H 7.545 7.545 7.611 -0.066 RESID 15 (Q): HA 4.005 4.005 4.012 -0.007 RESID 15 (Q): H 7.578 7.578 7.683 -0.105 RESID 16 (L): HA 4.193 4.193 4.310 -0.117 RESID 16 (L): H 8.122 8.122 8.747 -0.625 RESID 17 (E): HA 4.209 4.209 3.967 0.242 RESID 17 (E): H 8.102 8.102 8.058 0.044 RESID 18 (N): HA 4.494 4.494 4.413 0.081 RESID 18 (N): H 7.427 7.427 7.864 -0.437 RESID 19 (Y): HA 4.443 4.443 4.552 -0.109 RESID 19 (Y): H 7.945 7.945 7.842 0.103 RESID 20 (C): HA 4.943 4.943 4.620 0.323 RESID 20 (C): H 7.423 7.423 7.994 -0.571 N HA C CA CB H RESID 3 (V): ----- -0.048 ----- ----- ----- 0.177 RESID 4 (E): ----- 0.188 ----- ----- ----- -0.341 RESID 5 (Q): ----- -0.003 ----- ----- ----- 0.156 RESID 6 (C): ----- 0.374 ----- ----- ----- -0.050 RESID 7 (C): ----- 0.577 ----- ----- ----- 0.067 RESID 8 (T): ----- -0.299 ----- ----- ----- 0.631 RESID 9 (S): ----- 0.065 ----- ----- ----- -0.004 RESID 10 (I): ----- 0.321 ----- ----- ----- -0.409 RESID 11 (C): ----- ----- ----- ----- ----- 1.019 RESID 12 (S): ----- 0.001 ----- ----- ----- -0.438 RESID 13 (L): ----- -0.162 ----- ----- ----- -0.114 RESID 14 (Y): ----- -0.172 ----- ----- ----- -0.066 RESID 15 (Q): ----- -0.007 ----- ----- ----- -0.105 RESID 16 (L): ----- -0.117 ----- ----- ----- -0.625 RESID 17 (E): ----- 0.242 ----- ----- ----- 0.044 RESID 18 (N): ----- 0.081 ----- ----- ----- -0.437 RESID 19 (Y): ----- -0.109 ----- ----- ----- 0.103 RESID 20 (C): ----- 0.323 ----- ----- ----- -0.571 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 18 Average Difference: -0.095 +/- 0.243 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: 0.396 ppm Count: 19 Average Difference: 0.038 +/- 0.405 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.250 0.732 RESID 2 (I): H 8.556 8.556 8.134 0.422 RESID 3 (V): HA 3.657 3.657 3.759 -0.102 RESID 3 (V): H 8.158 8.158 7.832 0.326 RESID 4 (E): HA 4.230 4.230 4.054 0.176 RESID 4 (E): H 8.093 8.093 8.502 -0.409 RESID 5 (Q): HA 4.115 4.115 4.205 -0.090 RESID 5 (Q): H 8.265 8.265 8.182 0.083 RESID 6 (C): HA 4.974 4.974 4.414 0.560 RESID 6 (C): H 8.320 8.320 7.776 0.544 RESID 7 (C): HA 4.882 4.882 4.328 0.554 RESID 7 (C): H 8.255 8.255 8.503 -0.248 RESID 8 (T): HA 4.136 4.136 4.188 -0.052 RESID 8 (T): H 8.250 8.250 8.172 0.078 RESID 9 (S): HA 4.769 4.769 4.611 0.158 RESID 9 (S): H 7.478 7.478 7.479 -0.001 RESID 10 (I): HA 4.364 4.364 4.128 0.236 RESID 10 (I): H 7.915 7.915 8.188 -0.273 RESID 11 (C): H 9.622 9.622 8.559 1.063 RESID 12 (S): HA 4.607 4.607 4.923 -0.316 RESID 12 (S): H 8.822 8.822 9.481 -0.659 RESID 13 (L): HA 3.887 3.887 4.095 -0.208 RESID 13 (L): H 8.677 8.677 8.860 -0.183 RESID 14 (Y): HA 4.180 4.180 4.149 0.031 RESID 14 (Y): H 7.545 7.545 8.393 -0.848 RESID 15 (Q): HA 4.005 4.005 4.045 -0.040 RESID 15 (Q): H 7.578 7.578 7.703 -0.125 RESID 16 (L): HA 4.193 4.193 4.192 0.001 RESID 16 (L): H 8.122 8.122 8.365 -0.243 RESID 17 (E): HA 4.209 4.209 3.908 0.301 RESID 17 (E): H 8.102 8.102 8.179 -0.077 RESID 18 (N): HA 4.494 4.494 4.353 0.141 RESID 18 (N): H 7.427 7.427 7.740 -0.313 RESID 19 (Y): HA 4.443 4.443 4.686 -0.243 RESID 19 (Y): H 7.945 7.945 7.259 0.686 RESID 20 (C): HA 4.943 4.943 4.710 0.233 RESID 20 (C): H 7.423 7.423 7.683 -0.260 N HA C CA CB H RESID 3 (V): ----- -0.102 ----- ----- ----- 0.326 RESID 4 (E): ----- 0.176 ----- ----- ----- -0.409 RESID 5 (Q): ----- -0.090 ----- ----- ----- 0.083 RESID 6 (C): ----- 0.560 ----- ----- ----- 0.544 RESID 7 (C): ----- 0.554 ----- ----- ----- -0.248 RESID 8 (T): ----- -0.052 ----- ----- ----- 0.078 RESID 9 (S): ----- 0.158 ----- ----- ----- -0.001 RESID 10 (I): ----- 0.236 ----- ----- ----- -0.273 RESID 11 (C): ----- ----- ----- ----- ----- 1.063 RESID 12 (S): ----- -0.316 ----- ----- ----- -0.659 RESID 13 (L): ----- -0.208 ----- ----- ----- -0.183 RESID 14 (Y): ----- 0.031 ----- ----- ----- -0.848 RESID 15 (Q): ----- -0.040 ----- ----- ----- -0.125 RESID 16 (L): ----- 0.001 ----- ----- ----- -0.243 RESID 17 (E): ----- 0.301 ----- ----- ----- -0.077 RESID 18 (N): ----- 0.141 ----- ----- ----- -0.313 RESID 19 (Y): ----- -0.243 ----- ----- ----- 0.686 RESID 20 (C): ----- 0.233 ----- ----- ----- -0.260 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: 18 Average Difference: -0.115 +/- 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: 0.455 ppm Count: 19 Average Difference: 0.023 +/- 0.467 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.210 0.772 RESID 2 (I): H 8.556 8.556 8.161 0.395 RESID 3 (V): HA 3.657 3.657 3.696 -0.039 RESID 3 (V): H 8.158 8.158 7.832 0.326 RESID 4 (E): HA 4.230 4.230 3.989 0.241 RESID 4 (E): H 8.093 8.093 8.500 -0.407 RESID 5 (Q): HA 4.115 4.115 4.089 0.026 RESID 5 (Q): H 8.265 8.265 8.178 0.087 RESID 6 (C): HA 4.974 4.974 4.293 0.681 RESID 6 (C): H 8.320 8.320 7.955 0.365 RESID 7 (C): HA 4.882 4.882 4.414 0.468 RESID 7 (C): H 8.255 8.255 7.942 0.313 RESID 8 (T): HA 4.136 4.136 4.258 -0.122 RESID 8 (T): H 8.250 8.250 8.308 -0.058 RESID 9 (S): HA 4.769 4.769 4.657 0.112 RESID 9 (S): H 7.478 7.478 7.692 -0.214 RESID 10 (I): HA 4.364 4.364 4.071 0.293 RESID 10 (I): H 7.915 7.915 8.223 -0.308 RESID 11 (C): H 9.622 9.622 8.636 0.986 RESID 12 (S): HA 4.607 4.607 4.568 0.039 RESID 12 (S): H 8.822 8.822 8.685 0.137 RESID 13 (L): HA 3.887 3.887 4.049 -0.162 RESID 13 (L): H 8.677 8.677 8.758 -0.081 RESID 14 (Y): HA 4.180 4.180 3.988 0.192 RESID 14 (Y): H 7.545 7.545 8.481 -0.936 RESID 15 (Q): HA 4.005 4.005 3.809 0.196 RESID 15 (Q): H 7.578 7.578 7.598 -0.020 RESID 16 (L): HA 4.193 4.193 4.126 0.067 RESID 16 (L): H 8.122 8.122 8.458 -0.336 RESID 17 (E): HA 4.209 4.209 3.930 0.279 RESID 17 (E): H 8.102 8.102 8.194 -0.092 RESID 18 (N): HA 4.494 4.494 4.413 0.081 RESID 18 (N): H 7.427 7.427 7.723 -0.296 RESID 19 (Y): HA 4.443 4.443 4.610 -0.167 RESID 19 (Y): H 7.945 7.945 7.646 0.299 RESID 20 (C): HA 4.943 4.943 4.647 0.296 RESID 20 (C): H 7.423 7.423 7.782 -0.359 N HA C CA CB H RESID 3 (V): ----- -0.039 ----- ----- ----- 0.326 RESID 4 (E): ----- 0.241 ----- ----- ----- -0.407 RESID 5 (Q): ----- 0.026 ----- ----- ----- 0.087 RESID 6 (C): ----- 0.681 ----- ----- ----- 0.365 RESID 7 (C): ----- 0.468 ----- ----- ----- 0.313 RESID 8 (T): ----- -0.122 ----- ----- ----- -0.058 RESID 9 (S): ----- 0.112 ----- ----- ----- -0.214 RESID 10 (I): ----- 0.293 ----- ----- ----- -0.308 RESID 11 (C): ----- ----- ----- ----- ----- 0.986 RESID 12 (S): ----- 0.039 ----- ----- ----- 0.137 RESID 13 (L): ----- -0.162 ----- ----- ----- -0.081 RESID 14 (Y): ----- 0.192 ----- ----- ----- -0.936 RESID 15 (Q): ----- 0.196 ----- ----- ----- -0.020 RESID 16 (L): ----- 0.067 ----- ----- ----- -0.336 RESID 17 (E): ----- 0.279 ----- ----- ----- -0.092 RESID 18 (N): ----- 0.081 ----- ----- ----- -0.296 RESID 19 (Y): ----- -0.167 ----- ----- ----- 0.299 RESID 20 (C): ----- 0.296 ----- ----- ----- -0.359 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 18 Average Difference: -0.181 +/- 0.263 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: 0.405 ppm Count: 19 Average Difference: 0.011 +/- 0.416 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.524 0.458 RESID 2 (I): H 8.556 8.556 8.426 0.130 RESID 3 (V): HA 3.657 3.657 3.648 0.009 RESID 3 (V): H 8.158 8.158 8.017 0.141 RESID 4 (E): HA 4.230 4.230 4.123 0.107 RESID 4 (E): H 8.093 8.093 8.549 -0.456 RESID 5 (Q): HA 4.115 4.115 4.086 0.029 RESID 5 (Q): H 8.265 8.265 8.158 0.107 RESID 6 (C): HA 4.974 4.974 4.453 0.521 RESID 6 (C): H 8.320 8.320 8.328 -0.008 RESID 7 (C): HA 4.882 4.882 4.362 0.520 RESID 7 (C): H 8.255 8.255 8.261 -0.006 RESID 8 (T): HA 4.136 4.136 4.278 -0.142 RESID 8 (T): H 8.250 8.250 8.135 0.115 RESID 9 (S): HA 4.769 4.769 4.642 0.127 RESID 9 (S): H 7.478 7.478 7.829 -0.351 RESID 10 (I): HA 4.364 4.364 4.141 0.223 RESID 10 (I): H 7.915 7.915 8.191 -0.276 RESID 11 (C): H 9.622 9.622 8.753 0.869 RESID 12 (S): HA 4.607 4.607 4.819 -0.212 RESID 12 (S): H 8.822 8.822 8.427 0.395 RESID 13 (L): HA 3.887 3.887 4.138 -0.251 RESID 13 (L): H 8.677 8.677 8.917 -0.240 RESID 14 (Y): HA 4.180 4.180 4.236 -0.056 RESID 14 (Y): H 7.545 7.545 8.397 -0.852 RESID 15 (Q): HA 4.005 4.005 4.170 -0.165 RESID 15 (Q): H 7.578 7.578 7.698 -0.120 RESID 16 (L): HA 4.193 4.193 4.292 -0.099 RESID 16 (L): H 8.122 8.122 8.509 -0.387 RESID 17 (E): HA 4.209 4.209 4.006 0.203 RESID 17 (E): H 8.102 8.102 7.985 0.117 RESID 18 (N): HA 4.494 4.494 4.501 -0.007 RESID 18 (N): H 7.427 7.427 8.318 -0.891 RESID 19 (Y): HA 4.443 4.443 4.603 -0.160 RESID 19 (Y): H 7.945 7.945 7.620 0.325 RESID 20 (C): HA 4.943 4.943 4.602 0.341 RESID 20 (C): H 7.423 7.423 7.716 -0.293 N HA C CA CB H RESID 3 (V): ----- 0.009 ----- ----- ----- 0.141 RESID 4 (E): ----- 0.107 ----- ----- ----- -0.456 RESID 5 (Q): ----- 0.029 ----- ----- ----- 0.107 RESID 6 (C): ----- 0.521 ----- ----- ----- -0.008 RESID 7 (C): ----- 0.520 ----- ----- ----- -0.006 RESID 8 (T): ----- -0.142 ----- ----- ----- 0.115 RESID 9 (S): ----- 0.127 ----- ----- ----- -0.351 RESID 10 (I): ----- 0.223 ----- ----- ----- -0.276 RESID 11 (C): ----- ----- ----- ----- ----- 0.869 RESID 12 (S): ----- -0.212 ----- ----- ----- 0.395 RESID 13 (L): ----- -0.251 ----- ----- ----- -0.240 RESID 14 (Y): ----- -0.056 ----- ----- ----- -0.852 RESID 15 (Q): ----- -0.165 ----- ----- ----- -0.120 RESID 16 (L): ----- -0.099 ----- ----- ----- -0.387 RESID 17 (E): ----- 0.203 ----- ----- ----- 0.117 RESID 18 (N): ----- -0.007 ----- ----- ----- -0.891 RESID 19 (Y): ----- -0.160 ----- ----- ----- 0.325 RESID 20 (C): ----- 0.341 ----- ----- ----- -0.293 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 18 Average Difference: -0.080 +/- 0.250 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: 0.418 ppm Count: 19 Average Difference: 0.088 +/- 0.420 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.399 0.583 RESID 2 (I): H 8.556 8.556 8.359 0.197 RESID 3 (V): HA 3.657 3.657 3.651 0.006 RESID 3 (V): H 8.158 8.158 8.311 -0.153 RESID 4 (E): HA 4.230 4.230 4.111 0.119 RESID 4 (E): H 8.093 8.093 8.455 -0.362 RESID 5 (Q): HA 4.115 4.115 4.255 -0.140 RESID 5 (Q): H 8.265 8.265 8.245 0.020 RESID 6 (C): HA 4.974 4.974 4.581 0.393 RESID 6 (C): H 8.320 8.320 7.970 0.350 RESID 7 (C): HA 4.882 4.882 4.406 0.476 RESID 7 (C): H 8.255 8.255 8.200 0.055 RESID 8 (T): HA 4.136 4.136 4.475 -0.339 RESID 8 (T): H 8.250 8.250 7.719 0.531 RESID 9 (S): HA 4.769 4.769 4.189 0.580 RESID 9 (S): H 7.478 7.478 8.459 -0.981 RESID 10 (I): HA 4.364 4.364 4.382 -0.018 RESID 10 (I): H 7.915 7.915 8.168 -0.253 RESID 11 (C): H 9.622 9.622 8.682 0.940 RESID 12 (S): HA 4.607 4.607 4.829 -0.222 RESID 12 (S): H 8.822 8.822 8.851 -0.029 RESID 13 (L): HA 3.887 3.887 4.165 -0.278 RESID 13 (L): H 8.677 8.677 8.856 -0.179 RESID 14 (Y): HA 4.180 4.180 3.992 0.188 RESID 14 (Y): H 7.545 7.545 8.259 -0.714 RESID 15 (Q): HA 4.005 4.005 3.881 0.124 RESID 15 (Q): H 7.578 7.578 7.650 -0.072 RESID 16 (L): HA 4.193 4.193 4.090 0.103 RESID 16 (L): H 8.122 8.122 8.459 -0.337 RESID 17 (E): HA 4.209 4.209 4.051 0.158 RESID 17 (E): H 8.102 8.102 8.148 -0.046 RESID 18 (N): HA 4.494 4.494 4.427 0.067 RESID 18 (N): H 7.427 7.427 7.692 -0.265 RESID 19 (Y): HA 4.443 4.443 4.520 -0.077 RESID 19 (Y): H 7.945 7.945 7.321 0.624 RESID 20 (C): HA 4.943 4.943 4.468 0.475 RESID 20 (C): H 7.423 7.423 7.683 -0.260 N HA C CA CB H RESID 3 (V): ----- 0.006 ----- ----- ----- -0.153 RESID 4 (E): ----- 0.119 ----- ----- ----- -0.362 RESID 5 (Q): ----- -0.140 ----- ----- ----- 0.020 RESID 6 (C): ----- 0.393 ----- ----- ----- 0.350 RESID 7 (C): ----- 0.476 ----- ----- ----- 0.055 RESID 8 (T): ----- -0.339 ----- ----- ----- 0.531 RESID 9 (S): ----- 0.580 ----- ----- ----- -0.981 RESID 10 (I): ----- -0.018 ----- ----- ----- -0.253 RESID 11 (C): ----- ----- ----- ----- ----- 0.940 RESID 12 (S): ----- -0.222 ----- ----- ----- -0.029 RESID 13 (L): ----- -0.278 ----- ----- ----- -0.179 RESID 14 (Y): ----- 0.188 ----- ----- ----- -0.714 RESID 15 (Q): ----- 0.124 ----- ----- ----- -0.072 RESID 16 (L): ----- 0.103 ----- ----- ----- -0.337 RESID 17 (E): ----- 0.158 ----- ----- ----- -0.046 RESID 18 (N): ----- 0.067 ----- ----- ----- -0.265 RESID 19 (Y): ----- -0.077 ----- ----- ----- 0.624 RESID 20 (C): ----- 0.475 ----- ----- ----- -0.260 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 18 Average Difference: -0.122 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 19 Average Difference: 0.049 +/- 0.451 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.501 0.481 RESID 2 (I): H 8.556 8.556 8.310 0.246 RESID 3 (V): HA 3.657 3.657 3.767 -0.110 RESID 3 (V): H 8.158 8.158 7.935 0.223 RESID 4 (E): HA 4.230 4.230 4.031 0.199 RESID 4 (E): H 8.093 8.093 8.464 -0.371 RESID 5 (Q): HA 4.115 4.115 4.100 0.015 RESID 5 (Q): H 8.265 8.265 8.323 -0.058 RESID 6 (C): HA 4.974 4.974 4.762 0.212 RESID 6 (C): H 8.320 8.320 8.368 -0.048 RESID 7 (C): HA 4.882 4.882 4.532 0.350 RESID 7 (C): H 8.255 8.255 8.377 -0.122 RESID 8 (T): HA 4.136 4.136 4.294 -0.158 RESID 8 (T): H 8.250 8.250 8.112 0.138 RESID 9 (S): HA 4.769 4.769 4.623 0.146 RESID 9 (S): H 7.478 7.478 7.712 -0.234 RESID 10 (I): HA 4.364 4.364 4.165 0.199 RESID 10 (I): H 7.915 7.915 8.391 -0.476 RESID 11 (C): H 9.622 9.622 8.055 1.567 RESID 12 (S): HA 4.607 4.607 4.815 -0.208 RESID 12 (S): H 8.822 8.822 8.815 0.007 RESID 13 (L): HA 3.887 3.887 4.026 -0.139 RESID 13 (L): H 8.677 8.677 8.911 -0.234 RESID 14 (Y): HA 4.180 4.180 4.389 -0.209 RESID 14 (Y): H 7.545 7.545 8.464 -0.919 RESID 15 (Q): HA 4.005 4.005 3.971 0.034 RESID 15 (Q): H 7.578 7.578 7.770 -0.192 RESID 16 (L): HA 4.193 4.193 4.228 -0.035 RESID 16 (L): H 8.122 8.122 8.354 -0.232 RESID 17 (E): HA 4.209 4.209 3.911 0.298 RESID 17 (E): H 8.102 8.102 8.044 0.058 RESID 18 (N): HA 4.494 4.494 4.332 0.162 RESID 18 (N): H 7.427 7.427 7.549 -0.122 RESID 19 (Y): HA 4.443 4.443 4.616 -0.173 RESID 19 (Y): H 7.945 7.945 7.573 0.372 RESID 20 (C): HA 4.943 4.943 4.819 0.124 RESID 20 (C): H 7.423 7.423 7.716 -0.293 N HA C CA CB H RESID 3 (V): ----- -0.110 ----- ----- ----- 0.223 RESID 4 (E): ----- 0.199 ----- ----- ----- -0.371 RESID 5 (Q): ----- 0.015 ----- ----- ----- -0.058 RESID 6 (C): ----- 0.212 ----- ----- ----- -0.048 RESID 7 (C): ----- 0.350 ----- ----- ----- -0.122 RESID 8 (T): ----- -0.158 ----- ----- ----- 0.138 RESID 9 (S): ----- 0.146 ----- ----- ----- -0.234 RESID 10 (I): ----- 0.199 ----- ----- ----- -0.476 RESID 11 (C): ----- ----- ----- ----- ----- 1.567 RESID 12 (S): ----- -0.208 ----- ----- ----- 0.007 RESID 13 (L): ----- -0.139 ----- ----- ----- -0.234 RESID 14 (Y): ----- -0.209 ----- ----- ----- -0.919 RESID 15 (Q): ----- 0.034 ----- ----- ----- -0.192 RESID 16 (L): ----- -0.035 ----- ----- ----- -0.232 RESID 17 (E): ----- 0.298 ----- ----- ----- 0.058 RESID 18 (N): ----- 0.162 ----- ----- ----- -0.122 RESID 19 (Y): ----- -0.173 ----- ----- ----- 0.372 RESID 20 (C): ----- 0.124 ----- ----- ----- -0.293 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 18 Average Difference: -0.066 +/- 0.207 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: 0.473 ppm Count: 19 Average Difference: 0.036 +/- 0.485 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.471 0.511 RESID 2 (I): H 8.556 8.556 7.771 0.785 RESID 3 (V): HA 3.657 3.657 3.723 -0.066 RESID 3 (V): H 8.158 8.158 8.053 0.105 RESID 4 (E): HA 4.230 4.230 3.983 0.247 RESID 4 (E): H 8.093 8.093 8.369 -0.276 RESID 5 (Q): HA 4.115 4.115 4.147 -0.032 RESID 5 (Q): H 8.265 8.265 8.084 0.181 RESID 6 (C): HA 4.974 4.974 4.418 0.556 RESID 6 (C): H 8.320 8.320 8.009 0.311 RESID 7 (C): HA 4.882 4.882 4.296 0.586 RESID 7 (C): H 8.255 8.255 8.345 -0.090 RESID 8 (T): HA 4.136 4.136 4.348 -0.212 RESID 8 (T): H 8.250 8.250 7.721 0.529 RESID 9 (S): HA 4.769 4.769 4.711 0.058 RESID 9 (S): H 7.478 7.478 8.055 -0.577 RESID 10 (I): HA 4.364 4.364 4.186 0.178 RESID 10 (I): H 7.915 7.915 8.323 -0.408 RESID 11 (C): H 9.622 9.622 8.888 0.734 RESID 12 (S): HA 4.607 4.607 4.529 0.078 RESID 12 (S): H 8.822 8.822 9.121 -0.299 RESID 13 (L): HA 3.887 3.887 4.057 -0.170 RESID 13 (L): H 8.677 8.677 8.831 -0.154 RESID 14 (Y): HA 4.180 4.180 4.476 -0.296 RESID 14 (Y): H 7.545 7.545 8.367 -0.822 RESID 15 (Q): HA 4.005 4.005 4.085 -0.080 RESID 15 (Q): H 7.578 7.578 7.736 -0.158 RESID 16 (L): HA 4.193 4.193 4.247 -0.054 RESID 16 (L): H 8.122 8.122 8.674 -0.552 RESID 17 (E): HA 4.209 4.209 3.951 0.258 RESID 17 (E): H 8.102 8.102 8.107 -0.005 RESID 18 (N): HA 4.494 4.494 4.442 0.052 RESID 18 (N): H 7.427 7.427 8.313 -0.886 RESID 19 (Y): HA 4.443 4.443 4.583 -0.140 RESID 19 (Y): H 7.945 7.945 7.724 0.221 RESID 20 (C): HA 4.943 4.943 4.432 0.511 RESID 20 (C): H 7.423 7.423 7.699 -0.276 N HA C CA CB H RESID 3 (V): ----- -0.066 ----- ----- ----- 0.105 RESID 4 (E): ----- 0.247 ----- ----- ----- -0.276 RESID 5 (Q): ----- -0.032 ----- ----- ----- 0.181 RESID 6 (C): ----- 0.556 ----- ----- ----- 0.311 RESID 7 (C): ----- 0.586 ----- ----- ----- -0.090 RESID 8 (T): ----- -0.212 ----- ----- ----- 0.529 RESID 9 (S): ----- 0.058 ----- ----- ----- -0.577 RESID 10 (I): ----- 0.178 ----- ----- ----- -0.408 RESID 11 (C): ----- ----- ----- ----- ----- 0.734 RESID 12 (S): ----- 0.078 ----- ----- ----- -0.299 RESID 13 (L): ----- -0.170 ----- ----- ----- -0.154 RESID 14 (Y): ----- -0.296 ----- ----- ----- -0.822 RESID 15 (Q): ----- -0.080 ----- ----- ----- -0.158 RESID 16 (L): ----- -0.054 ----- ----- ----- -0.552 RESID 17 (E): ----- 0.258 ----- ----- ----- -0.005 RESID 18 (N): ----- 0.052 ----- ----- ----- -0.886 RESID 19 (Y): ----- -0.140 ----- ----- ----- 0.221 RESID 20 (C): ----- 0.511 ----- ----- ----- -0.276 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 18 Average Difference: -0.110 +/- 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: 0.469 ppm Count: 19 Average Difference: 0.086 +/- 0.474 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.545 0.437 RESID 2 (I): H 8.556 8.556 7.961 0.595 RESID 3 (V): HA 3.657 3.657 3.853 -0.196 RESID 3 (V): H 8.158 8.158 8.094 0.064 RESID 4 (E): HA 4.230 4.230 4.018 0.212 RESID 4 (E): H 8.093 8.093 8.445 -0.352 RESID 5 (Q): HA 4.115 4.115 4.209 -0.094 RESID 5 (Q): H 8.265 8.265 8.084 0.181 RESID 6 (C): HA 4.974 4.974 4.281 0.693 RESID 6 (C): H 8.320 8.320 7.670 0.650 RESID 7 (C): HA 4.882 4.882 4.381 0.501 RESID 7 (C): H 8.255 8.255 8.612 -0.357 RESID 8 (T): HA 4.136 4.136 4.298 -0.162 RESID 8 (T): H 8.250 8.250 8.078 0.172 RESID 9 (S): HA 4.769 4.769 4.678 0.091 RESID 9 (S): H 7.478 7.478 7.466 0.012 RESID 10 (I): HA 4.364 4.364 4.381 -0.017 RESID 10 (I): H 7.915 7.915 8.355 -0.440 RESID 11 (C): H 9.622 9.622 8.828 0.794 RESID 12 (S): HA 4.607 4.607 4.824 -0.217 RESID 12 (S): H 8.822 8.822 8.865 -0.043 RESID 13 (L): HA 3.887 3.887 4.107 -0.220 RESID 13 (L): H 8.677 8.677 8.851 -0.174 RESID 14 (Y): HA 4.180 4.180 4.328 -0.148 RESID 14 (Y): H 7.545 7.545 8.278 -0.733 RESID 15 (Q): HA 4.005 4.005 3.858 0.147 RESID 15 (Q): H 7.578 7.578 7.747 -0.169 RESID 16 (L): HA 4.193 4.193 4.306 -0.113 RESID 16 (L): H 8.122 8.122 8.381 -0.259 RESID 17 (E): HA 4.209 4.209 3.928 0.281 RESID 17 (E): H 8.102 8.102 8.272 -0.170 RESID 18 (N): HA 4.494 4.494 4.374 0.120 RESID 18 (N): H 7.427 7.427 7.738 -0.311 RESID 19 (Y): HA 4.443 4.443 4.585 -0.142 RESID 19 (Y): H 7.945 7.945 7.831 0.114 RESID 20 (C): HA 4.943 4.943 4.452 0.491 RESID 20 (C): H 7.423 7.423 7.981 -0.558 N HA C CA CB H RESID 3 (V): ----- -0.196 ----- ----- ----- 0.064 RESID 4 (E): ----- 0.212 ----- ----- ----- -0.352 RESID 5 (Q): ----- -0.094 ----- ----- ----- 0.181 RESID 6 (C): ----- 0.693 ----- ----- ----- 0.650 RESID 7 (C): ----- 0.501 ----- ----- ----- -0.357 RESID 8 (T): ----- -0.162 ----- ----- ----- 0.172 RESID 9 (S): ----- 0.091 ----- ----- ----- 0.012 RESID 10 (I): ----- -0.017 ----- ----- ----- -0.440 RESID 11 (C): ----- ----- ----- ----- ----- 0.794 RESID 12 (S): ----- -0.217 ----- ----- ----- -0.043 RESID 13 (L): ----- -0.220 ----- ----- ----- -0.174 RESID 14 (Y): ----- -0.148 ----- ----- ----- -0.733 RESID 15 (Q): ----- 0.147 ----- ----- ----- -0.169 RESID 16 (L): ----- -0.113 ----- ----- ----- -0.259 RESID 17 (E): ----- 0.281 ----- ----- ----- -0.170 RESID 18 (N): ----- 0.120 ----- ----- ----- -0.311 RESID 19 (Y): ----- -0.142 ----- ----- ----- 0.114 RESID 20 (C): ----- 0.491 ----- ----- ----- -0.558 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 18 Average Difference: -0.093 +/- 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: 0.400 ppm Count: 19 Average Difference: 0.052 +/- 0.407 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.405 0.577 RESID 2 (I): H 8.556 8.556 8.005 0.551 RESID 3 (V): HA 3.657 3.657 3.832 -0.175 RESID 3 (V): H 8.158 8.158 7.837 0.321 RESID 4 (E): HA 4.230 4.230 4.106 0.124 RESID 4 (E): H 8.093 8.093 8.390 -0.297 RESID 5 (Q): HA 4.115 4.115 4.304 -0.189 RESID 5 (Q): H 8.265 8.265 8.038 0.227 RESID 6 (C): HA 4.974 4.974 4.648 0.326 RESID 6 (C): H 8.320 8.320 7.886 0.434 RESID 7 (C): HA 4.882 4.882 4.393 0.489 RESID 7 (C): H 8.255 8.255 8.480 -0.226 RESID 8 (T): HA 4.136 4.136 4.517 -0.381 RESID 8 (T): H 8.250 8.250 7.741 0.509 RESID 9 (S): HA 4.769 4.769 4.143 0.626 RESID 9 (S): H 7.478 7.478 8.355 -0.877 RESID 10 (I): HA 4.364 4.364 4.352 0.012 RESID 10 (I): H 7.915 7.915 8.346 -0.431 RESID 11 (C): H 9.622 9.622 8.902 0.720 RESID 12 (S): HA 4.607 4.607 4.872 -0.265 RESID 12 (S): H 8.822 8.822 9.390 -0.568 RESID 13 (L): HA 3.887 3.887 4.051 -0.164 RESID 13 (L): H 8.677 8.677 8.863 -0.186 RESID 14 (Y): HA 4.180 4.180 4.063 0.117 RESID 14 (Y): H 7.545 7.545 8.424 -0.879 RESID 15 (Q): HA 4.005 4.005 3.995 0.010 RESID 15 (Q): H 7.578 7.578 7.641 -0.063 RESID 16 (L): HA 4.193 4.193 4.174 0.019 RESID 16 (L): H 8.122 8.122 8.417 -0.295 RESID 17 (E): HA 4.209 4.209 3.996 0.213 RESID 17 (E): H 8.102 8.102 8.209 -0.107 RESID 18 (N): HA 4.494 4.494 4.413 0.081 RESID 18 (N): H 7.427 7.427 8.066 -0.639 RESID 19 (Y): HA 4.443 4.443 4.519 -0.076 RESID 19 (Y): H 7.945 7.945 7.668 0.277 RESID 20 (C): HA 4.943 4.943 4.413 0.530 RESID 20 (C): H 7.423 7.423 7.900 -0.477 N HA C CA CB H RESID 3 (V): ----- -0.175 ----- ----- ----- 0.321 RESID 4 (E): ----- 0.124 ----- ----- ----- -0.297 RESID 5 (Q): ----- -0.189 ----- ----- ----- 0.227 RESID 6 (C): ----- 0.326 ----- ----- ----- 0.434 RESID 7 (C): ----- 0.489 ----- ----- ----- -0.226 RESID 8 (T): ----- -0.381 ----- ----- ----- 0.509 RESID 9 (S): ----- 0.626 ----- ----- ----- -0.877 RESID 10 (I): ----- 0.012 ----- ----- ----- -0.431 RESID 11 (C): ----- ----- ----- ----- ----- 0.720 RESID 12 (S): ----- -0.265 ----- ----- ----- -0.568 RESID 13 (L): ----- -0.164 ----- ----- ----- -0.186 RESID 14 (Y): ----- 0.117 ----- ----- ----- -0.879 RESID 15 (Q): ----- 0.010 ----- ----- ----- -0.063 RESID 16 (L): ----- 0.019 ----- ----- ----- -0.295 RESID 17 (E): ----- 0.213 ----- ----- ----- -0.107 RESID 18 (N): ----- 0.081 ----- ----- ----- -0.639 RESID 19 (Y): ----- -0.076 ----- ----- ----- 0.277 RESID 20 (C): ----- 0.530 ----- ----- ----- -0.477 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 18 Average Difference: -0.104 +/- 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: 0.485 ppm Count: 19 Average Difference: 0.106 +/- 0.486 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.495 0.487 RESID 2 (I): H 8.556 8.556 8.327 0.229 RESID 3 (V): HA 3.657 3.657 3.649 0.008 RESID 3 (V): H 8.158 8.158 7.898 0.260 RESID 4 (E): HA 4.230 4.230 4.009 0.221 RESID 4 (E): H 8.093 8.093 8.420 -0.327 RESID 5 (Q): HA 4.115 4.115 4.105 0.010 RESID 5 (Q): H 8.265 8.265 8.466 -0.201 RESID 6 (C): HA 4.974 4.974 4.682 0.292 RESID 6 (C): H 8.320 8.320 7.795 0.525 RESID 7 (C): HA 4.882 4.882 4.328 0.554 RESID 7 (C): H 8.255 8.255 8.225 0.030 RESID 8 (T): HA 4.136 4.136 4.254 -0.118 RESID 8 (T): H 8.250 8.250 7.986 0.264 RESID 9 (S): HA 4.769 4.769 4.670 0.099 RESID 9 (S): H 7.478 7.478 7.549 -0.071 RESID 10 (I): HA 4.364 4.364 4.050 0.314 RESID 10 (I): H 7.915 7.915 8.306 -0.391 RESID 11 (C): H 9.622 9.622 8.839 0.783 RESID 12 (S): HA 4.607 4.607 4.816 -0.209 RESID 12 (S): H 8.822 8.822 8.379 0.443 RESID 13 (L): HA 3.887 3.887 4.150 -0.263 RESID 13 (L): H 8.677 8.677 8.863 -0.186 RESID 14 (Y): HA 4.180 4.180 4.013 0.167 RESID 14 (Y): H 7.545 7.545 8.452 -0.907 RESID 15 (Q): HA 4.005 4.005 3.990 0.015 RESID 15 (Q): H 7.578 7.578 7.898 -0.320 RESID 16 (L): HA 4.193 4.193 4.195 -0.002 RESID 16 (L): H 8.122 8.122 8.514 -0.392 RESID 17 (E): HA 4.209 4.209 3.957 0.252 RESID 17 (E): H 8.102 8.102 8.233 -0.131 RESID 18 (N): HA 4.494 4.494 4.423 0.071 RESID 18 (N): H 7.427 7.427 7.867 -0.440 RESID 19 (Y): HA 4.443 4.443 4.576 -0.133 RESID 19 (Y): H 7.945 7.945 7.813 0.132 RESID 20 (C): HA 4.943 4.943 4.719 0.224 RESID 20 (C): H 7.423 7.423 7.803 -0.380 N HA C CA CB H RESID 3 (V): ----- 0.008 ----- ----- ----- 0.260 RESID 4 (E): ----- 0.221 ----- ----- ----- -0.327 RESID 5 (Q): ----- 0.010 ----- ----- ----- -0.201 RESID 6 (C): ----- 0.292 ----- ----- ----- 0.525 RESID 7 (C): ----- 0.554 ----- ----- ----- 0.030 RESID 8 (T): ----- -0.118 ----- ----- ----- 0.264 RESID 9 (S): ----- 0.099 ----- ----- ----- -0.071 RESID 10 (I): ----- 0.314 ----- ----- ----- -0.391 RESID 11 (C): ----- ----- ----- ----- ----- 0.783 RESID 12 (S): ----- -0.209 ----- ----- ----- 0.443 RESID 13 (L): ----- -0.263 ----- ----- ----- -0.186 RESID 14 (Y): ----- 0.167 ----- ----- ----- -0.907 RESID 15 (Q): ----- 0.015 ----- ----- ----- -0.320 RESID 16 (L): ----- -0.002 ----- ----- ----- -0.392 RESID 17 (E): ----- 0.252 ----- ----- ----- -0.131 RESID 18 (N): ----- 0.071 ----- ----- ----- -0.440 RESID 19 (Y): ----- -0.133 ----- ----- ----- 0.132 RESID 20 (C): ----- 0.224 ----- ----- ----- -0.380 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 18 Average Difference: -0.111 +/- 0.225 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: 0.402 ppm Count: 19 Average Difference: 0.057 +/- 0.409 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.410 0.572 RESID 2 (I): H 8.556 8.556 8.034 0.522 RESID 3 (V): HA 3.657 3.657 3.602 0.055 RESID 3 (V): H 8.158 8.158 7.984 0.174 RESID 4 (E): HA 4.230 4.230 3.967 0.263 RESID 4 (E): H 8.093 8.093 8.616 -0.523 RESID 5 (Q): HA 4.115 4.115 4.132 -0.017 RESID 5 (Q): H 8.265 8.265 8.166 0.099 RESID 6 (C): HA 4.974 4.974 4.372 0.602 RESID 6 (C): H 8.320 8.320 7.734 0.586 RESID 7 (C): HA 4.882 4.882 4.201 0.681 RESID 7 (C): H 8.255 8.255 8.385 -0.130 RESID 8 (T): HA 4.136 4.136 4.363 -0.227 RESID 8 (T): H 8.250 8.250 7.778 0.472 RESID 9 (S): HA 4.769 4.769 4.183 0.586 RESID 9 (S): H 7.478 7.478 8.343 -0.865 RESID 10 (I): HA 4.364 4.364 4.145 0.219 RESID 10 (I): H 7.915 7.915 8.092 -0.177 RESID 11 (C): H 9.622 9.622 8.537 1.085 RESID 12 (S): HA 4.607 4.607 4.710 -0.103 RESID 12 (S): H 8.822 8.822 8.397 0.425 RESID 13 (L): HA 3.887 3.887 4.085 -0.198 RESID 13 (L): H 8.677 8.677 8.929 -0.252 RESID 14 (Y): HA 4.180 4.180 4.067 0.113 RESID 14 (Y): H 7.545 7.545 8.422 -0.877 RESID 15 (Q): HA 4.005 4.005 3.912 0.093 RESID 15 (Q): H 7.578 7.578 7.576 0.002 RESID 16 (L): HA 4.193 4.193 4.200 -0.007 RESID 16 (L): H 8.122 8.122 8.499 -0.377 RESID 17 (E): HA 4.209 4.209 4.012 0.197 RESID 17 (E): H 8.102 8.102 8.453 -0.351 RESID 18 (N): HA 4.494 4.494 4.405 0.089 RESID 18 (N): H 7.427 7.427 8.116 -0.689 RESID 19 (Y): HA 4.443 4.443 4.560 -0.117 RESID 19 (Y): H 7.945 7.945 7.857 0.088 RESID 20 (C): HA 4.943 4.943 4.669 0.274 RESID 20 (C): H 7.423 7.423 7.568 -0.145 N HA C CA CB H RESID 3 (V): ----- 0.055 ----- ----- ----- 0.174 RESID 4 (E): ----- 0.263 ----- ----- ----- -0.523 RESID 5 (Q): ----- -0.017 ----- ----- ----- 0.099 RESID 6 (C): ----- 0.602 ----- ----- ----- 0.586 RESID 7 (C): ----- 0.681 ----- ----- ----- -0.130 RESID 8 (T): ----- -0.227 ----- ----- ----- 0.472 RESID 9 (S): ----- 0.586 ----- ----- ----- -0.865 RESID 10 (I): ----- 0.219 ----- ----- ----- -0.177 RESID 11 (C): ----- ----- ----- ----- ----- 1.085 RESID 12 (S): ----- -0.103 ----- ----- ----- 0.425 RESID 13 (L): ----- -0.198 ----- ----- ----- -0.252 RESID 14 (Y): ----- 0.113 ----- ----- ----- -0.877 RESID 15 (Q): ----- 0.093 ----- ----- ----- 0.002 RESID 16 (L): ----- -0.007 ----- ----- ----- -0.377 RESID 17 (E): ----- 0.197 ----- ----- ----- -0.351 RESID 18 (N): ----- 0.089 ----- ----- ----- -0.689 RESID 19 (Y): ----- -0.117 ----- ----- ----- 0.088 RESID 20 (C): ----- 0.274 ----- ----- ----- -0.145 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: 18 Average Difference: -0.171 +/- 0.282 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: 0.508 ppm Count: 19 Average Difference: 0.049 +/- 0.520 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.554 0.428 RESID 2 (I): H 8.556 8.556 7.951 0.605 RESID 3 (V): HA 3.657 3.657 3.616 0.041 RESID 3 (V): H 8.158 8.158 7.995 0.163 RESID 4 (E): HA 4.230 4.230 4.086 0.144 RESID 4 (E): H 8.093 8.093 7.844 0.249 RESID 5 (Q): HA 4.115 4.115 4.144 -0.029 RESID 5 (Q): H 8.265 8.265 8.150 0.115 RESID 6 (C): HA 4.974 4.974 4.859 0.115 RESID 6 (C): H 8.320 8.320 8.160 0.160 RESID 7 (C): HA 4.882 4.882 4.312 0.570 RESID 7 (C): H 8.255 8.255 8.431 -0.176 RESID 8 (T): HA 4.136 4.136 4.338 -0.202 RESID 8 (T): H 8.250 8.250 8.442 -0.192 RESID 9 (S): HA 4.769 4.769 4.696 0.073 RESID 9 (S): H 7.478 7.478 7.557 -0.079 RESID 10 (I): HA 4.364 4.364 4.073 0.291 RESID 10 (I): H 7.915 7.915 8.305 -0.390 RESID 11 (C): H 9.622 9.622 8.731 0.891 RESID 12 (S): HA 4.607 4.607 4.861 -0.254 RESID 12 (S): H 8.822 8.822 8.255 0.567 RESID 13 (L): HA 3.887 3.887 4.038 -0.151 RESID 13 (L): H 8.677 8.677 8.735 -0.058 RESID 14 (Y): HA 4.180 4.180 4.444 -0.264 RESID 14 (Y): H 7.545 7.545 8.319 -0.774 RESID 15 (Q): HA 4.005 4.005 4.078 -0.073 RESID 15 (Q): H 7.578 7.578 7.718 -0.140 RESID 16 (L): HA 4.193 4.193 4.267 -0.074 RESID 16 (L): H 8.122 8.122 8.266 -0.144 RESID 17 (E): HA 4.209 4.209 3.896 0.313 RESID 17 (E): H 8.102 8.102 8.142 -0.040 RESID 18 (N): HA 4.494 4.494 4.325 0.169 RESID 18 (N): H 7.427 7.427 7.660 -0.233 RESID 19 (Y): HA 4.443 4.443 4.613 -0.170 RESID 19 (Y): H 7.945 7.945 7.519 0.426 RESID 20 (C): HA 4.943 4.943 4.793 0.150 RESID 20 (C): H 7.423 7.423 7.910 -0.487 N HA C CA CB H RESID 3 (V): ----- 0.041 ----- ----- ----- 0.163 RESID 4 (E): ----- 0.144 ----- ----- ----- 0.249 RESID 5 (Q): ----- -0.029 ----- ----- ----- 0.115 RESID 6 (C): ----- 0.115 ----- ----- ----- 0.160 RESID 7 (C): ----- 0.570 ----- ----- ----- -0.176 RESID 8 (T): ----- -0.202 ----- ----- ----- -0.192 RESID 9 (S): ----- 0.073 ----- ----- ----- -0.079 RESID 10 (I): ----- 0.291 ----- ----- ----- -0.390 RESID 11 (C): ----- ----- ----- ----- ----- 0.891 RESID 12 (S): ----- -0.254 ----- ----- ----- 0.567 RESID 13 (L): ----- -0.151 ----- ----- ----- -0.058 RESID 14 (Y): ----- -0.264 ----- ----- ----- -0.774 RESID 15 (Q): ----- -0.073 ----- ----- ----- -0.140 RESID 16 (L): ----- -0.074 ----- ----- ----- -0.144 RESID 17 (E): ----- 0.313 ----- ----- ----- -0.040 RESID 18 (N): ----- 0.169 ----- ----- ----- -0.233 RESID 19 (Y): ----- -0.170 ----- ----- ----- 0.426 RESID 20 (C): ----- 0.150 ----- ----- ----- -0.487 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 18 Average Difference: -0.060 +/- 0.237 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: 0.394 ppm Count: 19 Average Difference: -0.024 +/- 0.404 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.440 0.542 RESID 2 (I): H 8.556 8.556 7.955 0.601 RESID 3 (V): HA 3.657 3.657 3.918 -0.261 RESID 3 (V): H 8.158 8.158 7.776 0.382 RESID 4 (E): HA 4.230 4.230 3.939 0.291 RESID 4 (E): H 8.093 8.093 8.375 -0.282 RESID 5 (Q): HA 4.115 4.115 4.187 -0.072 RESID 5 (Q): H 8.265 8.265 7.813 0.452 RESID 6 (C): HA 4.974 4.974 4.706 0.268 RESID 6 (C): H 8.320 8.320 8.345 -0.025 RESID 7 (C): HA 4.882 4.882 4.464 0.418 RESID 7 (C): H 8.255 8.255 8.385 -0.130 RESID 8 (T): HA 4.136 4.136 4.411 -0.275 RESID 8 (T): H 8.250 8.250 7.857 0.393 RESID 9 (S): HA 4.769 4.769 4.751 0.018 RESID 9 (S): H 7.478 7.478 7.881 -0.403 RESID 10 (I): HA 4.364 4.364 4.359 0.005 RESID 10 (I): H 7.915 7.915 8.294 -0.379 RESID 11 (C): H 9.622 9.622 8.501 1.121 RESID 12 (S): HA 4.607 4.607 4.823 -0.216 RESID 12 (S): H 8.822 8.822 8.296 0.526 RESID 13 (L): HA 3.887 3.887 4.137 -0.250 RESID 13 (L): H 8.677 8.677 8.773 -0.096 RESID 14 (Y): HA 4.180 4.180 4.422 -0.242 RESID 14 (Y): H 7.545 7.545 8.225 -0.680 RESID 15 (Q): HA 4.005 4.005 3.901 0.104 RESID 15 (Q): H 7.578 7.578 7.812 -0.234 RESID 16 (L): HA 4.193 4.193 4.265 -0.072 RESID 16 (L): H 8.122 8.122 8.028 0.094 RESID 17 (E): HA 4.209 4.209 4.008 0.201 RESID 17 (E): H 8.102 8.102 7.929 0.173 RESID 18 (N): HA 4.494 4.494 4.343 0.151 RESID 18 (N): H 7.427 7.427 7.562 -0.135 RESID 19 (Y): HA 4.443 4.443 4.519 -0.076 RESID 19 (Y): H 7.945 7.945 7.352 0.593 RESID 20 (C): HA 4.943 4.943 4.699 0.244 RESID 20 (C): H 7.423 7.423 7.533 -0.110 N HA C CA CB H RESID 3 (V): ----- -0.261 ----- ----- ----- 0.382 RESID 4 (E): ----- 0.291 ----- ----- ----- -0.282 RESID 5 (Q): ----- -0.072 ----- ----- ----- 0.452 RESID 6 (C): ----- 0.268 ----- ----- ----- -0.025 RESID 7 (C): ----- 0.418 ----- ----- ----- -0.130 RESID 8 (T): ----- -0.275 ----- ----- ----- 0.393 RESID 9 (S): ----- 0.018 ----- ----- ----- -0.403 RESID 10 (I): ----- 0.005 ----- ----- ----- -0.379 RESID 11 (C): ----- ----- ----- ----- ----- 1.121 RESID 12 (S): ----- -0.216 ----- ----- ----- 0.526 RESID 13 (L): ----- -0.250 ----- ----- ----- -0.096 RESID 14 (Y): ----- -0.242 ----- ----- ----- -0.680 RESID 15 (Q): ----- 0.104 ----- ----- ----- -0.234 RESID 16 (L): ----- -0.072 ----- ----- ----- 0.094 RESID 17 (E): ----- 0.201 ----- ----- ----- 0.173 RESID 18 (N): ----- 0.151 ----- ----- ----- -0.135 RESID 19 (Y): ----- -0.076 ----- ----- ----- 0.593 RESID 20 (C): ----- 0.244 ----- ----- ----- -0.110 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 18 Average Difference: -0.043 +/- 0.249 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: 0.444 ppm Count: 19 Average Difference: -0.098 +/- 0.445 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.144 0.838 RESID 2 (I): H 8.556 8.556 8.197 0.359 RESID 3 (V): HA 3.657 3.657 3.868 -0.211 RESID 3 (V): H 8.158 8.158 7.769 0.389 RESID 4 (E): HA 4.230 4.230 4.013 0.217 RESID 4 (E): H 8.093 8.093 8.428 -0.335 RESID 5 (Q): HA 4.115 4.115 4.235 -0.120 RESID 5 (Q): H 8.265 8.265 7.785 0.480 RESID 6 (C): HA 4.974 4.974 4.569 0.405 RESID 6 (C): H 8.320 8.320 8.146 0.174 RESID 7 (C): HA 4.882 4.882 4.344 0.538 RESID 7 (C): H 8.255 8.255 8.341 -0.087 RESID 8 (T): HA 4.136 4.136 4.414 -0.278 RESID 8 (T): H 8.250 8.250 7.778 0.472 RESID 9 (S): HA 4.769 4.769 4.713 0.056 RESID 9 (S): H 7.478 7.478 7.977 -0.499 RESID 10 (I): HA 4.364 4.364 4.244 0.120 RESID 10 (I): H 7.915 7.915 8.228 -0.313 RESID 11 (C): H 9.622 9.622 8.703 0.919 RESID 12 (S): HA 4.607 4.607 4.824 -0.217 RESID 12 (S): H 8.822 8.822 9.371 -0.549 RESID 13 (L): HA 3.887 3.887 4.104 -0.217 RESID 13 (L): H 8.677 8.677 8.855 -0.178 RESID 14 (Y): HA 4.180 4.180 4.148 0.032 RESID 14 (Y): H 7.545 7.545 8.349 -0.804 RESID 15 (Q): HA 4.005 4.005 3.847 0.158 RESID 15 (Q): H 7.578 7.578 7.529 0.049 RESID 16 (L): HA 4.193 4.193 4.082 0.111 RESID 16 (L): H 8.122 8.122 8.254 -0.132 RESID 17 (E): HA 4.209 4.209 3.906 0.303 RESID 17 (E): H 8.102 8.102 8.152 -0.050 RESID 18 (N): HA 4.494 4.494 4.391 0.103 RESID 18 (N): H 7.427 7.427 7.759 -0.332 RESID 19 (Y): HA 4.443 4.443 4.501 -0.058 RESID 19 (Y): H 7.945 7.945 7.620 0.325 RESID 20 (C): HA 4.943 4.943 4.604 0.339 RESID 20 (C): H 7.423 7.423 7.955 -0.532 N HA C CA CB H RESID 3 (V): ----- -0.211 ----- ----- ----- 0.389 RESID 4 (E): ----- 0.217 ----- ----- ----- -0.335 RESID 5 (Q): ----- -0.120 ----- ----- ----- 0.480 RESID 6 (C): ----- 0.405 ----- ----- ----- 0.174 RESID 7 (C): ----- 0.538 ----- ----- ----- -0.087 RESID 8 (T): ----- -0.278 ----- ----- ----- 0.472 RESID 9 (S): ----- 0.056 ----- ----- ----- -0.499 RESID 10 (I): ----- 0.120 ----- ----- ----- -0.313 RESID 11 (C): ----- ----- ----- ----- ----- 0.919 RESID 12 (S): ----- -0.217 ----- ----- ----- -0.549 RESID 13 (L): ----- -0.217 ----- ----- ----- -0.178 RESID 14 (Y): ----- 0.032 ----- ----- ----- -0.804 RESID 15 (Q): ----- 0.158 ----- ----- ----- 0.049 RESID 16 (L): ----- 0.111 ----- ----- ----- -0.132 RESID 17 (E): ----- 0.303 ----- ----- ----- -0.050 RESID 18 (N): ----- 0.103 ----- ----- ----- -0.332 RESID 19 (Y): ----- -0.058 ----- ----- ----- 0.325 RESID 20 (C): ----- 0.339 ----- ----- ----- -0.532 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 18 Average Difference: -0.118 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 19 Average Difference: 0.034 +/- 0.444 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.035 0.947 RESID 2 (I): H 8.556 8.556 7.924 0.632 RESID 3 (V): HA 3.657 3.657 4.011 -0.354 RESID 3 (V): H 8.158 8.158 7.760 0.398 RESID 4 (E): HA 4.230 4.230 4.133 0.097 RESID 4 (E): H 8.093 8.093 8.281 -0.188 RESID 5 (Q): HA 4.115 4.115 4.434 -0.319 RESID 5 (Q): H 8.265 8.265 7.995 0.270 RESID 6 (C): HA 4.974 4.974 5.002 -0.028 RESID 6 (C): H 8.320 8.320 7.828 0.492 RESID 7 (C): HA 4.882 4.882 4.432 0.450 RESID 7 (C): H 8.255 8.255 8.025 0.230 RESID 8 (T): HA 4.136 4.136 4.506 -0.370 RESID 8 (T): H 8.250 8.250 7.615 0.635 RESID 9 (S): HA 4.769 4.769 4.234 0.535 RESID 9 (S): H 7.478 7.478 8.273 -0.795 RESID 10 (I): HA 4.364 4.364 4.385 -0.021 RESID 10 (I): H 7.915 7.915 8.156 -0.241 RESID 11 (C): H 9.622 9.622 8.763 0.859 RESID 12 (S): HA 4.607 4.607 4.828 -0.221 RESID 12 (S): H 8.822 8.822 8.652 0.170 RESID 13 (L): HA 3.887 3.887 4.148 -0.261 RESID 13 (L): H 8.677 8.677 8.676 0.001 RESID 14 (Y): HA 4.180 4.180 4.028 0.152 RESID 14 (Y): H 7.545 7.545 8.295 -0.750 RESID 15 (Q): HA 4.005 4.005 3.940 0.065 RESID 15 (Q): H 7.578 7.578 7.775 -0.197 RESID 16 (L): HA 4.193 4.193 4.206 -0.013 RESID 16 (L): H 8.122 8.122 8.210 -0.088 RESID 17 (E): HA 4.209 4.209 4.047 0.162 RESID 17 (E): H 8.102 8.102 8.059 0.043 RESID 18 (N): HA 4.494 4.494 4.378 0.116 RESID 18 (N): H 7.427 7.427 7.865 -0.438 RESID 19 (Y): HA 4.443 4.443 4.930 -0.487 RESID 19 (Y): H 7.945 7.945 7.655 0.290 RESID 20 (C): HA 4.943 4.943 4.446 0.497 RESID 20 (C): H 7.423 7.423 7.985 -0.562 N HA C CA CB H RESID 3 (V): ----- -0.354 ----- ----- ----- 0.398 RESID 4 (E): ----- 0.097 ----- ----- ----- -0.188 RESID 5 (Q): ----- -0.319 ----- ----- ----- 0.270 RESID 6 (C): ----- -0.028 ----- ----- ----- 0.492 RESID 7 (C): ----- 0.450 ----- ----- ----- 0.230 RESID 8 (T): ----- -0.370 ----- ----- ----- 0.635 RESID 9 (S): ----- 0.535 ----- ----- ----- -0.795 RESID 10 (I): ----- -0.021 ----- ----- ----- -0.241 RESID 11 (C): ----- ----- ----- ----- ----- 0.859 RESID 12 (S): ----- -0.221 ----- ----- ----- 0.170 RESID 13 (L): ----- -0.261 ----- ----- ----- 0.001 RESID 14 (Y): ----- 0.152 ----- ----- ----- -0.750 RESID 15 (Q): ----- 0.065 ----- ----- ----- -0.197 RESID 16 (L): ----- -0.013 ----- ----- ----- -0.088 RESID 17 (E): ----- 0.162 ----- ----- ----- 0.043 RESID 18 (N): ----- 0.116 ----- ----- ----- -0.438 RESID 19 (Y): ----- -0.487 ----- ----- ----- 0.290 RESID 20 (C): ----- 0.497 ----- ----- ----- -0.562 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 18 Average Difference: -0.053 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 19 Average Difference: -0.040 +/- 0.471 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.894 0.088 RESID 2 (I): H 8.556 8.556 8.601 -0.045 RESID 3 (V): HA 3.657 3.657 3.806 -0.149 RESID 3 (V): H 8.158 8.158 7.993 0.165 RESID 4 (E): HA 4.230 4.230 3.912 0.318 RESID 4 (E): H 8.093 8.093 7.796 0.297 RESID 5 (Q): HA 4.115 4.115 4.095 0.020 RESID 5 (Q): H 8.265 8.265 7.998 0.267 RESID 6 (C): HA 4.974 4.974 4.287 0.687 RESID 6 (C): H 8.320 8.320 8.099 0.221 RESID 7 (C): HA 4.882 4.882 4.270 0.612 RESID 7 (C): H 8.255 8.255 8.492 -0.237 RESID 8 (T): HA 4.136 4.136 4.354 -0.218 RESID 8 (T): H 8.250 8.250 7.909 0.341 RESID 9 (S): HA 4.769 4.769 4.719 0.050 RESID 9 (S): H 7.478 7.478 7.442 0.036 RESID 10 (I): HA 4.364 4.364 4.331 0.033 RESID 10 (I): H 7.915 7.915 8.233 -0.318 RESID 11 (C): H 9.622 9.622 8.607 1.015 RESID 12 (S): HA 4.607 4.607 4.726 -0.119 RESID 12 (S): H 8.822 8.822 7.934 0.888 RESID 13 (L): HA 3.887 3.887 4.084 -0.197 RESID 13 (L): H 8.677 8.677 8.789 -0.112 RESID 14 (Y): HA 4.180 4.180 4.417 -0.237 RESID 14 (Y): H 7.545 7.545 8.243 -0.698 RESID 15 (Q): HA 4.005 4.005 4.008 -0.003 RESID 15 (Q): H 7.578 7.578 7.846 -0.268 RESID 16 (L): HA 4.193 4.193 4.055 0.138 RESID 16 (L): H 8.122 8.122 8.389 -0.267 RESID 17 (E): HA 4.209 4.209 3.830 0.379 RESID 17 (E): H 8.102 8.102 8.137 -0.035 RESID 18 (N): HA 4.494 4.494 4.348 0.146 RESID 18 (N): H 7.427 7.427 7.811 -0.384 RESID 19 (Y): HA 4.443 4.443 4.660 -0.217 RESID 19 (Y): H 7.945 7.945 7.616 0.329 RESID 20 (C): HA 4.943 4.943 4.528 0.415 RESID 20 (C): H 7.423 7.423 7.947 -0.524 N HA C CA CB H RESID 3 (V): ----- -0.149 ----- ----- ----- 0.165 RESID 4 (E): ----- 0.318 ----- ----- ----- 0.297 RESID 5 (Q): ----- 0.020 ----- ----- ----- 0.267 RESID 6 (C): ----- 0.687 ----- ----- ----- 0.221 RESID 7 (C): ----- 0.612 ----- ----- ----- -0.237 RESID 8 (T): ----- -0.218 ----- ----- ----- 0.341 RESID 9 (S): ----- 0.050 ----- ----- ----- 0.036 RESID 10 (I): ----- 0.033 ----- ----- ----- -0.318 RESID 11 (C): ----- ----- ----- ----- ----- 1.015 RESID 12 (S): ----- -0.119 ----- ----- ----- 0.888 RESID 13 (L): ----- -0.197 ----- ----- ----- -0.112 RESID 14 (Y): ----- -0.237 ----- ----- ----- -0.698 RESID 15 (Q): ----- -0.003 ----- ----- ----- -0.268 RESID 16 (L): ----- 0.138 ----- ----- ----- -0.267 RESID 17 (E): ----- 0.379 ----- ----- ----- -0.035 RESID 18 (N): ----- 0.146 ----- ----- ----- -0.384 RESID 19 (Y): ----- -0.217 ----- ----- ----- 0.329 RESID 20 (C): ----- 0.415 ----- ----- ----- -0.524 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 18 Average Difference: -0.097 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 19 Average Difference: -0.035 +/- 0.440 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.535 0.447 RESID 2 (I): H 8.556 8.556 7.929 0.627 RESID 3 (V): HA 3.657 3.657 3.585 0.072 RESID 3 (V): H 8.158 8.158 8.228 -0.070 RESID 4 (E): HA 4.230 4.230 4.027 0.203 RESID 4 (E): H 8.093 8.093 8.353 -0.260 RESID 5 (Q): HA 4.115 4.115 4.188 -0.073 RESID 5 (Q): H 8.265 8.265 8.070 0.195 RESID 6 (C): HA 4.974 4.974 4.380 0.594 RESID 6 (C): H 8.320 8.320 8.188 0.132 RESID 7 (C): HA 4.882 4.882 4.325 0.557 RESID 7 (C): H 8.255 8.255 8.128 0.127 RESID 8 (T): HA 4.136 4.136 4.389 -0.253 RESID 8 (T): H 8.250 8.250 7.657 0.593 RESID 9 (S): HA 4.769 4.769 4.759 0.010 RESID 9 (S): H 7.478 7.478 8.318 -0.840 RESID 10 (I): HA 4.364 4.364 4.056 0.308 RESID 10 (I): H 7.915 7.915 8.219 -0.304 RESID 11 (C): H 9.622 9.622 8.616 1.006 RESID 12 (S): HA 4.607 4.607 4.807 -0.200 RESID 12 (S): H 8.822 8.822 8.343 0.479 RESID 13 (L): HA 3.887 3.887 4.046 -0.159 RESID 13 (L): H 8.677 8.677 8.882 -0.205 RESID 14 (Y): HA 4.180 4.180 4.448 -0.268 RESID 14 (Y): H 7.545 7.545 8.322 -0.777 RESID 15 (Q): HA 4.005 4.005 3.987 0.018 RESID 15 (Q): H 7.578 7.578 7.785 -0.207 RESID 16 (L): HA 4.193 4.193 4.241 -0.048 RESID 16 (L): H 8.122 8.122 8.522 -0.400 RESID 17 (E): HA 4.209 4.209 3.962 0.247 RESID 17 (E): H 8.102 8.102 8.362 -0.260 RESID 18 (N): HA 4.494 4.494 4.359 0.135 RESID 18 (N): H 7.427 7.427 7.939 -0.511 RESID 19 (Y): HA 4.443 4.443 4.648 -0.205 RESID 19 (Y): H 7.945 7.945 7.903 0.042 RESID 20 (C): HA 4.943 4.943 4.430 0.513 RESID 20 (C): H 7.423 7.423 7.982 -0.559 N HA C CA CB H RESID 3 (V): ----- 0.072 ----- ----- ----- -0.070 RESID 4 (E): ----- 0.203 ----- ----- ----- -0.260 RESID 5 (Q): ----- -0.073 ----- ----- ----- 0.195 RESID 6 (C): ----- 0.594 ----- ----- ----- 0.132 RESID 7 (C): ----- 0.557 ----- ----- ----- 0.127 RESID 8 (T): ----- -0.253 ----- ----- ----- 0.593 RESID 9 (S): ----- 0.010 ----- ----- ----- -0.840 RESID 10 (I): ----- 0.308 ----- ----- ----- -0.304 RESID 11 (C): ----- ----- ----- ----- ----- 1.006 RESID 12 (S): ----- -0.200 ----- ----- ----- 0.479 RESID 13 (L): ----- -0.159 ----- ----- ----- -0.205 RESID 14 (Y): ----- -0.268 ----- ----- ----- -0.777 RESID 15 (Q): ----- 0.018 ----- ----- ----- -0.207 RESID 16 (L): ----- -0.048 ----- ----- ----- -0.400 RESID 17 (E): ----- 0.247 ----- ----- ----- -0.260 RESID 18 (N): ----- 0.135 ----- ----- ----- -0.511 RESID 19 (Y): ----- -0.205 ----- ----- ----- 0.042 RESID 20 (C): ----- 0.513 ----- ----- ----- -0.559 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 18 Average Difference: -0.105 +/- 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: 0.482 ppm Count: 19 Average Difference: 0.063 +/- 0.491 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.526 0.456 RESID 2 (I): H 8.556 8.556 7.966 0.590 RESID 3 (V): HA 3.657 3.657 3.606 0.051 RESID 3 (V): H 8.158 8.158 8.136 0.022 RESID 4 (E): HA 4.230 4.230 4.043 0.187 RESID 4 (E): H 8.093 8.093 8.431 -0.339 RESID 5 (Q): HA 4.115 4.115 4.275 -0.160 RESID 5 (Q): H 8.265 8.265 7.989 0.276 RESID 6 (C): HA 4.974 4.974 4.554 0.420 RESID 6 (C): H 8.320 8.320 7.790 0.530 RESID 7 (C): HA 4.882 4.882 4.476 0.406 RESID 7 (C): H 8.255 8.255 8.337 -0.082 RESID 8 (T): HA 4.136 4.136 4.446 -0.310 RESID 8 (T): H 8.250 8.250 7.536 0.714 RESID 9 (S): HA 4.769 4.769 4.194 0.575 RESID 9 (S): H 7.478 7.478 8.266 -0.788 RESID 10 (I): HA 4.364 4.364 4.417 -0.053 RESID 10 (I): H 7.915 7.915 8.091 -0.176 RESID 11 (C): H 9.622 9.622 8.779 0.843 RESID 12 (S): HA 4.607 4.607 4.853 -0.246 RESID 12 (S): H 8.822 8.822 8.845 -0.023 RESID 13 (L): HA 3.887 3.887 4.100 -0.213 RESID 13 (L): H 8.677 8.677 8.832 -0.155 RESID 14 (Y): HA 4.180 4.180 4.066 0.114 RESID 14 (Y): H 7.545 7.545 8.498 -0.953 RESID 15 (Q): HA 4.005 4.005 3.933 0.072 RESID 15 (Q): H 7.578 7.578 7.654 -0.076 RESID 16 (L): HA 4.193 4.193 4.249 -0.056 RESID 16 (L): H 8.122 8.122 8.276 -0.154 RESID 17 (E): HA 4.209 4.209 3.942 0.267 RESID 17 (E): H 8.102 8.102 8.278 -0.176 RESID 18 (N): HA 4.494 4.494 4.408 0.086 RESID 18 (N): H 7.427 7.427 7.923 -0.496 RESID 19 (Y): HA 4.443 4.443 4.534 -0.091 RESID 19 (Y): H 7.945 7.945 7.641 0.304 RESID 20 (C): HA 4.943 4.943 4.822 0.121 RESID 20 (C): H 7.423 7.423 7.723 -0.299 N HA C CA CB H RESID 3 (V): ----- 0.051 ----- ----- ----- 0.022 RESID 4 (E): ----- 0.187 ----- ----- ----- -0.339 RESID 5 (Q): ----- -0.160 ----- ----- ----- 0.276 RESID 6 (C): ----- 0.420 ----- ----- ----- 0.530 RESID 7 (C): ----- 0.406 ----- ----- ----- -0.082 RESID 8 (T): ----- -0.310 ----- ----- ----- 0.714 RESID 9 (S): ----- 0.575 ----- ----- ----- -0.788 RESID 10 (I): ----- -0.053 ----- ----- ----- -0.176 RESID 11 (C): ----- ----- ----- ----- ----- 0.843 RESID 12 (S): ----- -0.246 ----- ----- ----- -0.023 RESID 13 (L): ----- -0.213 ----- ----- ----- -0.155 RESID 14 (Y): ----- 0.114 ----- ----- ----- -0.953 RESID 15 (Q): ----- 0.072 ----- ----- ----- -0.076 RESID 16 (L): ----- -0.056 ----- ----- ----- -0.154 RESID 17 (E): ----- 0.267 ----- ----- ----- -0.176 RESID 18 (N): ----- 0.086 ----- ----- ----- -0.496 RESID 19 (Y): ----- -0.091 ----- ----- ----- 0.304 RESID 20 (C): ----- 0.121 ----- ----- ----- -0.299 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 18 Average Difference: -0.090 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 19 Average Difference: 0.023 +/- 0.478 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.833 0.149 RESID 2 (I): H 8.556 8.556 8.428 0.128 RESID 3 (V): HA 3.657 3.657 3.789 -0.132 RESID 3 (V): H 8.158 8.158 8.174 -0.016 RESID 4 (E): HA 4.230 4.230 3.983 0.247 RESID 4 (E): H 8.093 8.093 7.575 0.518 RESID 5 (Q): HA 4.115 4.115 4.072 0.043 RESID 5 (Q): H 8.265 8.265 7.995 0.270 RESID 6 (C): HA 4.974 4.974 4.227 0.747 RESID 6 (C): H 8.320 8.320 8.285 0.035 RESID 7 (C): HA 4.882 4.882 4.275 0.607 RESID 7 (C): H 8.255 8.255 8.296 -0.041 RESID 8 (T): HA 4.136 4.136 4.330 -0.194 RESID 8 (T): H 8.250 8.250 8.016 0.234 RESID 9 (S): HA 4.769 4.769 4.710 0.059 RESID 9 (S): H 7.478 7.478 7.560 -0.082 RESID 10 (I): HA 4.364 4.364 4.251 0.113 RESID 10 (I): H 7.915 7.915 8.169 -0.254 RESID 11 (C): H 9.622 9.622 8.675 0.947 RESID 12 (S): HA 4.607 4.607 4.878 -0.271 RESID 12 (S): H 8.822 8.822 9.034 -0.212 RESID 13 (L): HA 3.887 3.887 4.052 -0.165 RESID 13 (L): H 8.677 8.677 8.843 -0.166 RESID 14 (Y): HA 4.180 4.180 4.038 0.142 RESID 14 (Y): H 7.545 7.545 8.380 -0.835 RESID 15 (Q): HA 4.005 4.005 4.145 -0.140 RESID 15 (Q): H 7.578 7.578 7.696 -0.118 RESID 16 (L): HA 4.193 4.193 4.214 -0.021 RESID 16 (L): H 8.122 8.122 8.596 -0.474 RESID 17 (E): HA 4.209 4.209 4.031 0.178 RESID 17 (E): H 8.102 8.102 8.139 -0.037 RESID 18 (N): HA 4.494 4.494 4.475 0.019 RESID 18 (N): H 7.427 7.427 8.045 -0.618 RESID 19 (Y): HA 4.443 4.443 4.419 0.024 RESID 19 (Y): H 7.945 7.945 7.632 0.313 RESID 20 (C): HA 4.943 4.943 4.537 0.406 RESID 20 (C): H 7.423 7.423 7.715 -0.292 N HA C CA CB H RESID 3 (V): ----- -0.132 ----- ----- ----- -0.016 RESID 4 (E): ----- 0.247 ----- ----- ----- 0.518 RESID 5 (Q): ----- 0.043 ----- ----- ----- 0.270 RESID 6 (C): ----- 0.747 ----- ----- ----- 0.035 RESID 7 (C): ----- 0.607 ----- ----- ----- -0.041 RESID 8 (T): ----- -0.194 ----- ----- ----- 0.234 RESID 9 (S): ----- 0.059 ----- ----- ----- -0.082 RESID 10 (I): ----- 0.113 ----- ----- ----- -0.254 RESID 11 (C): ----- ----- ----- ----- ----- 0.947 RESID 12 (S): ----- -0.271 ----- ----- ----- -0.212 RESID 13 (L): ----- -0.165 ----- ----- ----- -0.166 RESID 14 (Y): ----- 0.142 ----- ----- ----- -0.835 RESID 15 (Q): ----- -0.140 ----- ----- ----- -0.118 RESID 16 (L): ----- -0.021 ----- ----- ----- -0.474 RESID 17 (E): ----- 0.178 ----- ----- ----- -0.037 RESID 18 (N): ----- 0.019 ----- ----- ----- -0.618 RESID 19 (Y): ----- 0.024 ----- ----- ----- 0.313 RESID 20 (C): ----- 0.406 ----- ----- ----- -0.292 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 18 Average Difference: -0.101 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 19 Average Difference: 0.037 +/- 0.404 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.935 0.047 RESID 2 (I): H 8.556 8.556 7.991 0.565 RESID 3 (V): HA 3.657 3.657 3.800 -0.143 RESID 3 (V): H 8.158 8.158 7.899 0.259 RESID 4 (E): HA 4.230 4.230 4.063 0.167 RESID 4 (E): H 8.093 8.093 8.510 -0.417 RESID 5 (Q): HA 4.115 4.115 4.199 -0.084 RESID 5 (Q): H 8.265 8.265 7.842 0.423 RESID 6 (C): HA 4.974 4.974 4.862 0.112 RESID 6 (C): H 8.320 8.320 8.518 -0.198 RESID 7 (C): HA 4.882 4.882 4.284 0.598 RESID 7 (C): H 8.255 8.255 8.125 0.130 RESID 8 (T): HA 4.136 4.136 4.369 -0.233 RESID 8 (T): H 8.250 8.250 8.370 -0.120 RESID 9 (S): HA 4.769 4.769 4.753 0.016 RESID 9 (S): H 7.478 7.478 7.635 -0.157 RESID 10 (I): HA 4.364 4.364 4.266 0.098 RESID 10 (I): H 7.915 7.915 8.373 -0.458 RESID 11 (C): H 9.622 9.622 8.115 1.507 RESID 12 (S): HA 4.607 4.607 4.652 -0.045 RESID 12 (S): H 8.822 8.822 8.177 0.645 RESID 13 (L): HA 3.887 3.887 4.072 -0.185 RESID 13 (L): H 8.677 8.677 8.947 -0.270 RESID 14 (Y): HA 4.180 4.180 4.500 -0.320 RESID 14 (Y): H 7.545 7.545 8.256 -0.711 RESID 15 (Q): HA 4.005 4.005 4.010 -0.005 RESID 15 (Q): H 7.578 7.578 7.801 -0.223 RESID 16 (L): HA 4.193 4.193 4.206 -0.013 RESID 16 (L): H 8.122 8.122 8.508 -0.386 RESID 17 (E): HA 4.209 4.209 3.949 0.260 RESID 17 (E): H 8.102 8.102 8.347 -0.245 RESID 18 (N): HA 4.494 4.494 4.425 0.069 RESID 18 (N): H 7.427 7.427 8.165 -0.738 RESID 19 (Y): HA 4.443 4.443 4.472 -0.029 RESID 19 (Y): H 7.945 7.945 7.731 0.214 RESID 20 (C): HA 4.943 4.943 4.523 0.420 RESID 20 (C): H 7.423 7.423 7.506 -0.083 N HA C CA CB H RESID 3 (V): ----- -0.143 ----- ----- ----- 0.259 RESID 4 (E): ----- 0.167 ----- ----- ----- -0.417 RESID 5 (Q): ----- -0.084 ----- ----- ----- 0.423 RESID 6 (C): ----- 0.112 ----- ----- ----- -0.198 RESID 7 (C): ----- 0.598 ----- ----- ----- 0.130 RESID 8 (T): ----- -0.233 ----- ----- ----- -0.120 RESID 9 (S): ----- 0.016 ----- ----- ----- -0.157 RESID 10 (I): ----- 0.098 ----- ----- ----- -0.458 RESID 11 (C): ----- ----- ----- ----- ----- 1.507 RESID 12 (S): ----- -0.045 ----- ----- ----- 0.645 RESID 13 (L): ----- -0.185 ----- ----- ----- -0.270 RESID 14 (Y): ----- -0.320 ----- ----- ----- -0.711 RESID 15 (Q): ----- -0.005 ----- ----- ----- -0.223 RESID 16 (L): ----- -0.013 ----- ----- ----- -0.386 RESID 17 (E): ----- 0.260 ----- ----- ----- -0.245 RESID 18 (N): ----- 0.069 ----- ----- ----- -0.738 RESID 19 (Y): ----- -0.029 ----- ----- ----- 0.214 RESID 20 (C): ----- 0.420 ----- ----- ----- -0.083 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 18 Average Difference: -0.040 +/- 0.224 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: 0.521 ppm Count: 19 Average Difference: 0.014 +/- 0.535 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.867 0.115 RESID 2 (I): H 8.556 8.556 8.124 0.432 RESID 3 (V): HA 3.657 3.657 3.640 0.017 RESID 3 (V): H 8.158 8.158 7.962 0.196 RESID 4 (E): HA 4.230 4.230 4.032 0.198 RESID 4 (E): H 8.093 8.093 8.039 0.054 RESID 5 (Q): HA 4.115 4.115 4.289 -0.174 RESID 5 (Q): H 8.265 8.265 7.995 0.270 RESID 6 (C): HA 4.974 4.974 4.688 0.286 RESID 6 (C): H 8.320 8.320 8.109 0.211 RESID 7 (C): HA 4.882 4.882 4.366 0.516 RESID 7 (C): H 8.255 8.255 8.023 0.232 RESID 8 (T): HA 4.136 4.136 4.206 -0.070 RESID 8 (T): H 8.250 8.250 7.847 0.403 RESID 9 (S): HA 4.769 4.769 4.684 0.085 RESID 9 (S): H 7.478 7.478 7.740 -0.262 RESID 10 (I): HA 4.364 4.364 4.167 0.197 RESID 10 (I): H 7.915 7.915 8.282 -0.367 RESID 11 (C): H 9.622 9.622 8.647 0.975 RESID 12 (S): HA 4.607 4.607 4.852 -0.245 RESID 12 (S): H 8.822 8.822 8.403 0.419 RESID 13 (L): HA 3.887 3.887 4.080 -0.193 RESID 13 (L): H 8.677 8.677 8.912 -0.235 RESID 14 (Y): HA 4.180 4.180 4.501 -0.321 RESID 14 (Y): H 7.545 7.545 8.449 -0.904 RESID 15 (Q): HA 4.005 4.005 3.996 0.009 RESID 15 (Q): H 7.578 7.578 7.704 -0.126 RESID 16 (L): HA 4.193 4.193 4.234 -0.041 RESID 16 (L): H 8.122 8.122 8.715 -0.593 RESID 17 (E): HA 4.209 4.209 4.008 0.201 RESID 17 (E): H 8.102 8.102 8.065 0.037 RESID 18 (N): HA 4.494 4.494 4.445 0.049 RESID 18 (N): H 7.427 7.427 7.864 -0.437 RESID 19 (Y): HA 4.443 4.443 4.529 -0.086 RESID 19 (Y): H 7.945 7.945 8.100 -0.155 RESID 20 (C): HA 4.943 4.943 4.812 0.131 RESID 20 (C): H 7.423 7.423 8.078 -0.655 N HA C CA CB H RESID 3 (V): ----- 0.017 ----- ----- ----- 0.196 RESID 4 (E): ----- 0.198 ----- ----- ----- 0.054 RESID 5 (Q): ----- -0.174 ----- ----- ----- 0.270 RESID 6 (C): ----- 0.286 ----- ----- ----- 0.211 RESID 7 (C): ----- 0.516 ----- ----- ----- 0.232 RESID 8 (T): ----- -0.070 ----- ----- ----- 0.403 RESID 9 (S): ----- 0.085 ----- ----- ----- -0.262 RESID 10 (I): ----- 0.197 ----- ----- ----- -0.367 RESID 11 (C): ----- ----- ----- ----- ----- 0.975 RESID 12 (S): ----- -0.245 ----- ----- ----- 0.419 RESID 13 (L): ----- -0.193 ----- ----- ----- -0.235 RESID 14 (Y): ----- -0.321 ----- ----- ----- -0.904 RESID 15 (Q): ----- 0.009 ----- ----- ----- -0.126 RESID 16 (L): ----- -0.041 ----- ----- ----- -0.593 RESID 17 (E): ----- 0.201 ----- ----- ----- 0.037 RESID 18 (N): ----- 0.049 ----- ----- ----- -0.437 RESID 19 (Y): ----- -0.086 ----- ----- ----- -0.155 RESID 20 (C): ----- 0.131 ----- ----- ----- -0.655 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 18 Average Difference: -0.037 +/- 0.207 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: 0.446 ppm Count: 19 Average Difference: 0.027 +/- 0.457 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 4.024 -0.042 RESID 2 (I): H 8.556 8.556 8.134 0.422 RESID 3 (V): HA 3.657 3.657 3.709 -0.052 RESID 3 (V): H 8.158 8.158 7.960 0.198 RESID 4 (E): HA 4.230 4.230 4.043 0.187 RESID 4 (E): H 8.093 8.093 7.729 0.364 RESID 5 (Q): HA 4.115 4.115 4.134 -0.019 RESID 5 (Q): H 8.265 8.265 7.801 0.464 RESID 6 (C): HA 4.974 4.974 4.299 0.675 RESID 6 (C): H 8.320 8.320 8.034 0.286 RESID 7 (C): HA 4.882 4.882 4.164 0.718 RESID 7 (C): H 8.255 8.255 8.215 0.040 RESID 8 (T): HA 4.136 4.136 4.317 -0.181 RESID 8 (T): H 8.250 8.250 7.857 0.393 RESID 9 (S): HA 4.769 4.769 4.691 0.078 RESID 9 (S): H 7.478 7.478 7.521 -0.043 RESID 10 (I): HA 4.364 4.364 4.295 0.069 RESID 10 (I): H 7.915 7.915 8.222 -0.307 RESID 11 (C): H 9.622 9.622 8.734 0.888 RESID 12 (S): HA 4.607 4.607 4.862 -0.255 RESID 12 (S): H 8.822 8.822 9.195 -0.373 RESID 13 (L): HA 3.887 3.887 4.013 -0.126 RESID 13 (L): H 8.677 8.677 8.900 -0.223 RESID 14 (Y): HA 4.180 4.180 3.975 0.205 RESID 14 (Y): H 7.545 7.545 8.266 -0.721 RESID 15 (Q): HA 4.005 4.005 3.825 0.180 RESID 15 (Q): H 7.578 7.578 7.655 -0.077 RESID 16 (L): HA 4.193 4.193 4.233 -0.040 RESID 16 (L): H 8.122 8.122 8.556 -0.434 RESID 17 (E): HA 4.209 4.209 3.944 0.265 RESID 17 (E): H 8.102 8.102 8.128 -0.026 RESID 18 (N): HA 4.494 4.494 4.324 0.170 RESID 18 (N): H 7.427 7.427 7.558 -0.131 RESID 19 (Y): HA 4.443 4.443 4.509 -0.066 RESID 19 (Y): H 7.945 7.945 7.455 0.490 RESID 20 (C): HA 4.943 4.943 4.788 0.155 RESID 20 (C): H 7.423 7.423 7.726 -0.303 N HA C CA CB H RESID 3 (V): ----- -0.052 ----- ----- ----- 0.198 RESID 4 (E): ----- 0.187 ----- ----- ----- 0.364 RESID 5 (Q): ----- -0.019 ----- ----- ----- 0.464 RESID 6 (C): ----- 0.675 ----- ----- ----- 0.286 RESID 7 (C): ----- 0.718 ----- ----- ----- 0.040 RESID 8 (T): ----- -0.181 ----- ----- ----- 0.393 RESID 9 (S): ----- 0.078 ----- ----- ----- -0.043 RESID 10 (I): ----- 0.069 ----- ----- ----- -0.307 RESID 11 (C): ----- ----- ----- ----- ----- 0.888 RESID 12 (S): ----- -0.255 ----- ----- ----- -0.373 RESID 13 (L): ----- -0.126 ----- ----- ----- -0.223 RESID 14 (Y): ----- 0.205 ----- ----- ----- -0.721 RESID 15 (Q): ----- 0.180 ----- ----- ----- -0.077 RESID 16 (L): ----- -0.040 ----- ----- ----- -0.434 RESID 17 (E): ----- 0.265 ----- ----- ----- -0.026 RESID 18 (N): ----- 0.170 ----- ----- ----- -0.131 RESID 19 (Y): ----- -0.066 ----- ----- ----- 0.490 RESID 20 (C): ----- 0.155 ----- ----- ----- -0.303 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 18 Average Difference: -0.107 +/- 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: 0.394 ppm Count: 19 Average Difference: -0.048 +/- 0.401 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.903 0.079 RESID 2 (I): H 8.556 8.556 8.326 0.230 RESID 3 (V): HA 3.657 3.657 3.931 -0.274 RESID 3 (V): H 8.158 8.158 7.941 0.217 RESID 4 (E): HA 4.230 4.230 4.144 0.086 RESID 4 (E): H 8.093 8.093 8.316 -0.223 RESID 5 (Q): HA 4.115 4.115 4.347 -0.232 RESID 5 (Q): H 8.265 8.265 8.047 0.218 RESID 6 (C): HA 4.974 4.974 4.760 0.214 RESID 6 (C): H 8.320 8.320 8.278 0.042 RESID 7 (C): HA 4.882 4.882 4.513 0.369 RESID 7 (C): H 8.255 8.255 7.866 0.389 RESID 8 (T): HA 4.136 4.136 4.318 -0.182 RESID 8 (T): H 8.250 8.250 7.892 0.358 RESID 9 (S): HA 4.769 4.769 4.165 0.604 RESID 9 (S): H 7.478 7.478 8.444 -0.966 RESID 10 (I): HA 4.364 4.364 4.346 0.018 RESID 10 (I): H 7.915 7.915 8.127 -0.212 RESID 11 (C): H 9.622 9.622 8.643 0.979 RESID 12 (S): HA 4.607 4.607 4.705 -0.098 RESID 12 (S): H 8.822 8.822 9.049 -0.227 RESID 13 (L): HA 3.887 3.887 4.062 -0.175 RESID 13 (L): H 8.677 8.677 8.747 -0.070 RESID 14 (Y): HA 4.180 4.180 4.402 -0.222 RESID 14 (Y): H 7.545 7.545 8.437 -0.892 RESID 15 (Q): HA 4.005 4.005 4.167 -0.162 RESID 15 (Q): H 7.578 7.578 7.704 -0.126 RESID 16 (L): HA 4.193 4.193 4.319 -0.126 RESID 16 (L): H 8.122 8.122 8.340 -0.218 RESID 17 (E): HA 4.209 4.209 3.977 0.232 RESID 17 (E): H 8.102 8.102 8.096 0.006 RESID 18 (N): HA 4.494 4.494 4.391 0.103 RESID 18 (N): H 7.427 7.427 7.802 -0.375 RESID 19 (Y): HA 4.443 4.443 4.456 -0.013 RESID 19 (Y): H 7.945 7.945 7.665 0.280 RESID 20 (C): HA 4.943 4.943 4.829 0.114 RESID 20 (C): H 7.423 7.423 7.833 -0.410 N HA C CA CB H RESID 3 (V): ----- -0.274 ----- ----- ----- 0.217 RESID 4 (E): ----- 0.086 ----- ----- ----- -0.223 RESID 5 (Q): ----- -0.232 ----- ----- ----- 0.218 RESID 6 (C): ----- 0.214 ----- ----- ----- 0.042 RESID 7 (C): ----- 0.369 ----- ----- ----- 0.389 RESID 8 (T): ----- -0.182 ----- ----- ----- 0.358 RESID 9 (S): ----- 0.604 ----- ----- ----- -0.966 RESID 10 (I): ----- 0.018 ----- ----- ----- -0.212 RESID 11 (C): ----- ----- ----- ----- ----- 0.979 RESID 12 (S): ----- -0.098 ----- ----- ----- -0.227 RESID 13 (L): ----- -0.175 ----- ----- ----- -0.070 RESID 14 (Y): ----- -0.222 ----- ----- ----- -0.892 RESID 15 (Q): ----- -0.162 ----- ----- ----- -0.126 RESID 16 (L): ----- -0.126 ----- ----- ----- -0.218 RESID 17 (E): ----- 0.232 ----- ----- ----- 0.006 RESID 18 (N): ----- 0.103 ----- ----- ----- -0.375 RESID 19 (Y): ----- -0.013 ----- ----- ----- 0.280 RESID 20 (C): ----- 0.114 ----- ----- ----- -0.410 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 18 Average Difference: -0.019 +/- 0.233 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: 0.442 ppm Count: 19 Average Difference: 0.053 +/- 0.451 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.779 0.203 RESID 2 (I): H 8.556 8.556 7.970 0.586 RESID 3 (V): HA 3.657 3.657 3.596 0.061 RESID 3 (V): H 8.158 8.158 8.120 0.038 RESID 4 (E): HA 4.230 4.230 4.009 0.221 RESID 4 (E): H 8.093 8.093 8.493 -0.400 RESID 5 (Q): HA 4.115 4.115 4.246 -0.131 RESID 5 (Q): H 8.265 8.265 7.714 0.551 RESID 6 (C): HA 4.974 4.974 4.617 0.357 RESID 6 (C): H 8.320 8.320 7.974 0.346 RESID 7 (C): HA 4.882 4.882 4.408 0.474 RESID 7 (C): H 8.255 8.255 8.038 0.217 RESID 8 (T): HA 4.136 4.136 4.431 -0.295 RESID 8 (T): H 8.250 8.250 7.286 0.964 RESID 9 (S): HA 4.769 4.769 4.190 0.579 RESID 9 (S): H 7.478 7.478 8.305 -0.827 RESID 10 (I): HA 4.364 4.364 4.320 0.044 RESID 10 (I): H 7.915 7.915 8.105 -0.190 RESID 11 (C): H 9.622 9.622 8.757 0.865 RESID 12 (S): HA 4.607 4.607 4.786 -0.179 RESID 12 (S): H 8.822 8.822 8.630 0.192 RESID 13 (L): HA 3.887 3.887 4.045 -0.158 RESID 13 (L): H 8.677 8.677 9.027 -0.350 RESID 14 (Y): HA 4.180 4.180 4.255 -0.075 RESID 14 (Y): H 7.545 7.545 8.384 -0.839 RESID 15 (Q): HA 4.005 4.005 4.103 -0.098 RESID 15 (Q): H 7.578 7.578 7.797 -0.219 RESID 16 (L): HA 4.193 4.193 4.176 0.017 RESID 16 (L): H 8.122 8.122 8.376 -0.254 RESID 17 (E): HA 4.209 4.209 3.940 0.269 RESID 17 (E): H 8.102 8.102 8.178 -0.076 RESID 18 (N): HA 4.494 4.494 4.435 0.059 RESID 18 (N): H 7.427 7.427 8.096 -0.669 RESID 19 (Y): HA 4.443 4.443 4.594 -0.151 RESID 19 (Y): H 7.945 7.945 8.069 -0.124 RESID 20 (C): HA 4.943 4.943 4.411 0.532 RESID 20 (C): H 7.423 7.423 8.066 -0.643 N HA C CA CB H RESID 3 (V): ----- 0.061 ----- ----- ----- 0.038 RESID 4 (E): ----- 0.221 ----- ----- ----- -0.400 RESID 5 (Q): ----- -0.131 ----- ----- ----- 0.551 RESID 6 (C): ----- 0.357 ----- ----- ----- 0.346 RESID 7 (C): ----- 0.474 ----- ----- ----- 0.217 RESID 8 (T): ----- -0.295 ----- ----- ----- 0.964 RESID 9 (S): ----- 0.579 ----- ----- ----- -0.827 RESID 10 (I): ----- 0.044 ----- ----- ----- -0.190 RESID 11 (C): ----- ----- ----- ----- ----- 0.865 RESID 12 (S): ----- -0.179 ----- ----- ----- 0.192 RESID 13 (L): ----- -0.158 ----- ----- ----- -0.350 RESID 14 (Y): ----- -0.075 ----- ----- ----- -0.839 RESID 15 (Q): ----- -0.098 ----- ----- ----- -0.219 RESID 16 (L): ----- 0.017 ----- ----- ----- -0.254 RESID 17 (E): ----- 0.269 ----- ----- ----- -0.076 RESID 18 (N): ----- 0.059 ----- ----- ----- -0.669 RESID 19 (Y): ----- -0.151 ----- ----- ----- -0.124 RESID 20 (C): ----- 0.532 ----- ----- ----- -0.643 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 18 Average Difference: -0.096 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 19 Average Difference: 0.044 +/- 0.537 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.519 0.463 RESID 2 (I): H 8.556 8.556 8.271 0.285 RESID 3 (V): HA 3.657 3.657 3.716 -0.059 RESID 3 (V): H 8.158 8.158 7.834 0.324 RESID 4 (E): HA 4.230 4.230 4.096 0.134 RESID 4 (E): H 8.093 8.093 8.302 -0.209 RESID 5 (Q): HA 4.115 4.115 4.341 -0.226 RESID 5 (Q): H 8.265 8.265 7.998 0.267 RESID 6 (C): HA 4.974 4.974 4.802 0.172 RESID 6 (C): H 8.320 8.320 8.186 0.134 RESID 7 (C): HA 4.882 4.882 4.492 0.390 RESID 7 (C): H 8.255 8.255 8.498 -0.243 RESID 8 (T): HA 4.136 4.136 4.181 -0.045 RESID 8 (T): H 8.250 8.250 7.894 0.356 RESID 9 (S): HA 4.769 4.769 4.764 0.005 RESID 9 (S): H 7.478 7.478 7.655 -0.177 RESID 10 (I): HA 4.364 4.364 4.324 0.040 RESID 10 (I): H 7.915 7.915 8.253 -0.338 RESID 11 (C): H 9.622 9.622 8.868 0.754 RESID 12 (S): HA 4.607 4.607 4.745 -0.138 RESID 12 (S): H 8.822 8.822 9.062 -0.240 RESID 13 (L): HA 3.887 3.887 4.071 -0.184 RESID 13 (L): H 8.677 8.677 8.690 -0.013 RESID 14 (Y): HA 4.180 4.180 4.217 -0.037 RESID 14 (Y): H 7.545 7.545 8.219 -0.674 RESID 15 (Q): HA 4.005 4.005 3.879 0.126 RESID 15 (Q): H 7.578 7.578 7.765 -0.187 RESID 16 (L): HA 4.193 4.193 4.085 0.108 RESID 16 (L): H 8.122 8.122 8.466 -0.344 RESID 17 (E): HA 4.209 4.209 3.862 0.347 RESID 17 (E): H 8.102 8.102 8.164 -0.062 RESID 18 (N): HA 4.494 4.494 4.368 0.126 RESID 18 (N): H 7.427 7.427 7.871 -0.444 RESID 19 (Y): HA 4.443 4.443 4.560 -0.117 RESID 19 (Y): H 7.945 7.945 7.596 0.349 RESID 20 (C): HA 4.943 4.943 4.543 0.400 RESID 20 (C): H 7.423 7.423 7.955 -0.532 N HA C CA CB H RESID 3 (V): ----- -0.059 ----- ----- ----- 0.324 RESID 4 (E): ----- 0.134 ----- ----- ----- -0.209 RESID 5 (Q): ----- -0.226 ----- ----- ----- 0.267 RESID 6 (C): ----- 0.172 ----- ----- ----- 0.134 RESID 7 (C): ----- 0.390 ----- ----- ----- -0.243 RESID 8 (T): ----- -0.045 ----- ----- ----- 0.356 RESID 9 (S): ----- 0.005 ----- ----- ----- -0.177 RESID 10 (I): ----- 0.040 ----- ----- ----- -0.338 RESID 11 (C): ----- ----- ----- ----- ----- 0.754 RESID 12 (S): ----- -0.138 ----- ----- ----- -0.240 RESID 13 (L): ----- -0.184 ----- ----- ----- -0.013 RESID 14 (Y): ----- -0.037 ----- ----- ----- -0.674 RESID 15 (Q): ----- 0.126 ----- ----- ----- -0.187 RESID 16 (L): ----- 0.108 ----- ----- ----- -0.344 RESID 17 (E): ----- 0.347 ----- ----- ----- -0.062 RESID 18 (N): ----- 0.126 ----- ----- ----- -0.444 RESID 19 (Y): ----- -0.117 ----- ----- ----- 0.349 RESID 20 (C): ----- 0.400 ----- ----- ----- -0.532 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 18 Average Difference: -0.084 +/- 0.208 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: 0.362 ppm Count: 19 Average Difference: 0.052 +/- 0.368 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.705 0.277 RESID 2 (I): H 8.556 8.556 8.246 0.310 RESID 3 (V): HA 3.657 3.657 3.800 -0.143 RESID 3 (V): H 8.158 8.158 7.890 0.268 RESID 4 (E): HA 4.230 4.230 4.008 0.222 RESID 4 (E): H 8.093 8.093 8.457 -0.364 RESID 5 (Q): HA 4.115 4.115 4.255 -0.140 RESID 5 (Q): H 8.265 8.265 8.062 0.203 RESID 6 (C): HA 4.974 4.974 4.674 0.300 RESID 6 (C): H 8.320 8.320 8.465 -0.145 RESID 7 (C): HA 4.882 4.882 4.342 0.540 RESID 7 (C): H 8.255 8.255 8.284 -0.029 RESID 8 (T): HA 4.136 4.136 4.459 -0.323 RESID 8 (T): H 8.250 8.250 8.086 0.164 RESID 9 (S): HA 4.769 4.769 4.240 0.529 RESID 9 (S): H 7.478 7.478 8.574 -1.096 RESID 10 (I): HA 4.364 4.364 4.185 0.179 RESID 10 (I): H 7.915 7.915 8.268 -0.353 RESID 11 (C): H 9.622 9.622 8.342 1.280 RESID 12 (S): HA 4.607 4.607 4.537 0.070 RESID 12 (S): H 8.822 8.822 8.818 0.004 RESID 13 (L): HA 3.887 3.887 4.026 -0.139 RESID 13 (L): H 8.677 8.677 8.842 -0.165 RESID 14 (Y): HA 4.180 4.180 3.953 0.227 RESID 14 (Y): H 7.545 7.545 8.457 -0.912 RESID 15 (Q): HA 4.005 4.005 3.905 0.100 RESID 15 (Q): H 7.578 7.578 7.791 -0.213 RESID 16 (L): HA 4.193 4.193 4.250 -0.057 RESID 16 (L): H 8.122 8.122 8.510 -0.388 RESID 17 (E): HA 4.209 4.209 3.982 0.227 RESID 17 (E): H 8.102 8.102 8.273 -0.171 RESID 18 (N): HA 4.494 4.494 4.430 0.064 RESID 18 (N): H 7.427 7.427 7.677 -0.250 RESID 19 (Y): HA 4.443 4.443 4.448 -0.005 RESID 19 (Y): H 7.945 7.945 7.508 0.437 RESID 20 (C): HA 4.943 4.943 4.560 0.383 RESID 20 (C): H 7.423 7.423 7.675 -0.252 N HA C CA CB H RESID 3 (V): ----- -0.143 ----- ----- ----- 0.268 RESID 4 (E): ----- 0.222 ----- ----- ----- -0.364 RESID 5 (Q): ----- -0.140 ----- ----- ----- 0.203 RESID 6 (C): ----- 0.300 ----- ----- ----- -0.145 RESID 7 (C): ----- 0.540 ----- ----- ----- -0.029 RESID 8 (T): ----- -0.323 ----- ----- ----- 0.164 RESID 9 (S): ----- 0.529 ----- ----- ----- -1.096 RESID 10 (I): ----- 0.179 ----- ----- ----- -0.353 RESID 11 (C): ----- ----- ----- ----- ----- 1.280 RESID 12 (S): ----- 0.070 ----- ----- ----- 0.004 RESID 13 (L): ----- -0.139 ----- ----- ----- -0.165 RESID 14 (Y): ----- 0.227 ----- ----- ----- -0.912 RESID 15 (Q): ----- 0.100 ----- ----- ----- -0.213 RESID 16 (L): ----- -0.057 ----- ----- ----- -0.388 RESID 17 (E): ----- 0.227 ----- ----- ----- -0.171 RESID 18 (N): ----- 0.064 ----- ----- ----- -0.250 RESID 19 (Y): ----- -0.005 ----- ----- ----- 0.437 RESID 20 (C): ----- 0.383 ----- ----- ----- -0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 18 Average Difference: -0.128 +/- 0.237 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: 0.500 ppm Count: 19 Average Difference: 0.088 +/- 0.506 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.863 0.119 RESID 2 (I): H 8.556 8.556 8.024 0.532 RESID 3 (V): HA 3.657 3.657 3.836 -0.179 RESID 3 (V): H 8.158 8.158 8.074 0.084 RESID 4 (E): HA 4.230 4.230 4.106 0.124 RESID 4 (E): H 8.093 8.093 8.479 -0.386 RESID 5 (Q): HA 4.115 4.115 4.283 -0.168 RESID 5 (Q): H 8.265 8.265 7.983 0.282 RESID 6 (C): HA 4.974 4.974 4.695 0.279 RESID 6 (C): H 8.320 8.320 8.082 0.238 RESID 7 (C): HA 4.882 4.882 4.402 0.480 RESID 7 (C): H 8.255 8.255 7.889 0.365 RESID 8 (T): HA 4.136 4.136 4.473 -0.337 RESID 8 (T): H 8.250 8.250 7.588 0.662 RESID 9 (S): HA 4.769 4.769 4.223 0.546 RESID 9 (S): H 7.478 7.478 8.245 -0.767 RESID 10 (I): HA 4.364 4.364 4.242 0.122 RESID 10 (I): H 7.915 7.915 8.152 -0.237 RESID 11 (C): H 9.622 9.622 8.718 0.904 RESID 12 (S): HA 4.607 4.607 4.817 -0.210 RESID 12 (S): H 8.822 8.822 8.941 -0.119 RESID 13 (L): HA 3.887 3.887 4.022 -0.135 RESID 13 (L): H 8.677 8.677 8.836 -0.159 RESID 14 (Y): HA 4.180 4.180 4.424 -0.244 RESID 14 (Y): H 7.545 7.545 8.431 -0.886 RESID 15 (Q): HA 4.005 4.005 3.948 0.057 RESID 15 (Q): H 7.578 7.578 7.867 -0.289 RESID 16 (L): HA 4.193 4.193 4.234 -0.041 RESID 16 (L): H 8.122 8.122 8.283 -0.161 RESID 17 (E): HA 4.209 4.209 3.905 0.304 RESID 17 (E): H 8.102 8.102 8.227 -0.125 RESID 18 (N): HA 4.494 4.494 4.359 0.135 RESID 18 (N): H 7.427 7.427 8.168 -0.741 RESID 19 (Y): HA 4.443 4.443 4.677 -0.234 RESID 19 (Y): H 7.945 7.945 8.040 -0.095 RESID 20 (C): HA 4.943 4.943 4.543 0.400 RESID 20 (C): H 7.423 7.423 8.072 -0.649 N HA C CA CB H RESID 3 (V): ----- -0.179 ----- ----- ----- 0.084 RESID 4 (E): ----- 0.124 ----- ----- ----- -0.386 RESID 5 (Q): ----- -0.168 ----- ----- ----- 0.282 RESID 6 (C): ----- 0.279 ----- ----- ----- 0.238 RESID 7 (C): ----- 0.480 ----- ----- ----- 0.365 RESID 8 (T): ----- -0.337 ----- ----- ----- 0.662 RESID 9 (S): ----- 0.546 ----- ----- ----- -0.767 RESID 10 (I): ----- 0.122 ----- ----- ----- -0.237 RESID 11 (C): ----- ----- ----- ----- ----- 0.904 RESID 12 (S): ----- -0.210 ----- ----- ----- -0.119 RESID 13 (L): ----- -0.135 ----- ----- ----- -0.159 RESID 14 (Y): ----- -0.244 ----- ----- ----- -0.886 RESID 15 (Q): ----- 0.057 ----- ----- ----- -0.289 RESID 16 (L): ----- -0.041 ----- ----- ----- -0.161 RESID 17 (E): ----- 0.304 ----- ----- ----- -0.125 RESID 18 (N): ----- 0.135 ----- ----- ----- -0.741 RESID 19 (Y): ----- -0.234 ----- ----- ----- -0.095 RESID 20 (C): ----- 0.400 ----- ----- ----- -0.649 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 18 Average Difference: -0.057 +/- 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: 0.489 ppm Count: 19 Average Difference: 0.081 +/- 0.495 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.888 0.094 RESID 2 (I): H 8.556 8.556 8.463 0.093 RESID 3 (V): HA 3.657 3.657 3.870 -0.213 RESID 3 (V): H 8.158 8.158 7.992 0.166 RESID 4 (E): HA 4.230 4.230 4.100 0.130 RESID 4 (E): H 8.093 8.093 8.402 -0.309 RESID 5 (Q): HA 4.115 4.115 4.306 -0.191 RESID 5 (Q): H 8.265 8.265 8.384 -0.119 RESID 6 (C): HA 4.974 4.974 4.647 0.327 RESID 6 (C): H 8.320 8.320 8.131 0.189 RESID 7 (C): HA 4.882 4.882 4.445 0.437 RESID 7 (C): H 8.255 8.255 8.071 0.184 RESID 8 (T): HA 4.136 4.136 4.087 0.049 RESID 8 (T): H 8.250 8.250 8.019 0.231 RESID 9 (S): HA 4.769 4.769 4.603 0.166 RESID 9 (S): H 7.478 7.478 7.428 0.050 RESID 10 (I): HA 4.364 4.364 4.154 0.210 RESID 10 (I): H 7.915 7.915 8.151 -0.236 RESID 11 (C): H 9.622 9.622 8.554 1.068 RESID 12 (S): HA 4.607 4.607 4.693 -0.086 RESID 12 (S): H 8.822 8.822 8.152 0.670 RESID 13 (L): HA 3.887 3.887 4.123 -0.236 RESID 13 (L): H 8.677 8.677 8.928 -0.251 RESID 14 (Y): HA 4.180 4.180 4.373 -0.193 RESID 14 (Y): H 7.545 7.545 8.199 -0.654 RESID 15 (Q): HA 4.005 4.005 3.889 0.116 RESID 15 (Q): H 7.578 7.578 7.643 -0.065 RESID 16 (L): HA 4.193 4.193 4.129 0.064 RESID 16 (L): H 8.122 8.122 8.727 -0.605 RESID 17 (E): HA 4.209 4.209 3.897 0.312 RESID 17 (E): H 8.102 8.102 7.989 0.113 RESID 18 (N): HA 4.494 4.494 4.486 0.008 RESID 18 (N): H 7.427 7.427 7.901 -0.474 RESID 19 (Y): HA 4.443 4.443 4.600 -0.157 RESID 19 (Y): H 7.945 7.945 8.030 -0.085 RESID 20 (C): HA 4.943 4.943 4.862 0.081 RESID 20 (C): H 7.423 7.423 7.671 -0.248 N HA C CA CB H RESID 3 (V): ----- -0.213 ----- ----- ----- 0.166 RESID 4 (E): ----- 0.130 ----- ----- ----- -0.309 RESID 5 (Q): ----- -0.191 ----- ----- ----- -0.119 RESID 6 (C): ----- 0.327 ----- ----- ----- 0.189 RESID 7 (C): ----- 0.437 ----- ----- ----- 0.184 RESID 8 (T): ----- 0.049 ----- ----- ----- 0.231 RESID 9 (S): ----- 0.166 ----- ----- ----- 0.050 RESID 10 (I): ----- 0.210 ----- ----- ----- -0.236 RESID 11 (C): ----- ----- ----- ----- ----- 1.068 RESID 12 (S): ----- -0.086 ----- ----- ----- 0.670 RESID 13 (L): ----- -0.236 ----- ----- ----- -0.251 RESID 14 (Y): ----- -0.193 ----- ----- ----- -0.654 RESID 15 (Q): ----- 0.116 ----- ----- ----- -0.065 RESID 16 (L): ----- 0.064 ----- ----- ----- -0.605 RESID 17 (E): ----- 0.312 ----- ----- ----- 0.113 RESID 18 (N): ----- 0.008 ----- ----- ----- -0.474 RESID 19 (Y): ----- -0.157 ----- ----- ----- -0.085 RESID 20 (C): ----- 0.081 ----- ----- ----- -0.248 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 18 Average Difference: -0.051 +/- 0.200 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: 0.403 ppm Count: 19 Average Difference: 0.015 +/- 0.414 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.805 0.177 RESID 2 (I): H 8.556 8.556 8.207 0.349 RESID 3 (V): HA 3.657 3.657 3.913 -0.256 RESID 3 (V): H 8.158 8.158 8.176 -0.018 RESID 4 (E): HA 4.230 4.230 4.018 0.212 RESID 4 (E): H 8.093 8.093 8.513 -0.420 RESID 5 (Q): HA 4.115 4.115 4.080 0.035 RESID 5 (Q): H 8.265 8.265 8.185 0.080 RESID 6 (C): HA 4.974 4.974 4.663 0.311 RESID 6 (C): H 8.320 8.320 8.184 0.136 RESID 7 (C): HA 4.882 4.882 4.233 0.649 RESID 7 (C): H 8.255 8.255 8.254 0.001 RESID 8 (T): HA 4.136 4.136 4.352 -0.216 RESID 8 (T): H 8.250 8.250 7.874 0.376 RESID 9 (S): HA 4.769 4.769 4.712 0.057 RESID 9 (S): H 7.478 7.478 8.019 -0.541 RESID 10 (I): HA 4.364 4.364 4.057 0.307 RESID 10 (I): H 7.915 7.915 8.287 -0.372 RESID 11 (C): H 9.622 9.622 8.515 1.107 RESID 12 (S): HA 4.607 4.607 4.779 -0.172 RESID 12 (S): H 8.822 8.822 9.259 -0.437 RESID 13 (L): HA 3.887 3.887 4.114 -0.227 RESID 13 (L): H 8.677 8.677 8.785 -0.108 RESID 14 (Y): HA 4.180 4.180 4.461 -0.281 RESID 14 (Y): H 7.545 7.545 8.192 -0.647 RESID 15 (Q): HA 4.005 4.005 3.942 0.063 RESID 15 (Q): H 7.578 7.578 7.796 -0.218 RESID 16 (L): HA 4.193 4.193 4.080 0.113 RESID 16 (L): H 8.122 8.122 8.617 -0.495 RESID 17 (E): HA 4.209 4.209 3.976 0.233 RESID 17 (E): H 8.102 8.102 7.902 0.200 RESID 18 (N): HA 4.494 4.494 4.440 0.054 RESID 18 (N): H 7.427 7.427 7.583 -0.156 RESID 19 (Y): HA 4.443 4.443 4.392 0.051 RESID 19 (Y): H 7.945 7.945 7.228 0.717 RESID 20 (C): HA 4.943 4.943 4.611 0.332 RESID 20 (C): H 7.423 7.423 7.661 -0.238 N HA C CA CB H RESID 3 (V): ----- -0.256 ----- ----- ----- -0.018 RESID 4 (E): ----- 0.212 ----- ----- ----- -0.420 RESID 5 (Q): ----- 0.035 ----- ----- ----- 0.080 RESID 6 (C): ----- 0.311 ----- ----- ----- 0.136 RESID 7 (C): ----- 0.649 ----- ----- ----- 0.001 RESID 8 (T): ----- -0.216 ----- ----- ----- 0.376 RESID 9 (S): ----- 0.057 ----- ----- ----- -0.541 RESID 10 (I): ----- 0.307 ----- ----- ----- -0.372 RESID 11 (C): ----- ----- ----- ----- ----- 1.107 RESID 12 (S): ----- -0.172 ----- ----- ----- -0.437 RESID 13 (L): ----- -0.227 ----- ----- ----- -0.108 RESID 14 (Y): ----- -0.281 ----- ----- ----- -0.647 RESID 15 (Q): ----- 0.063 ----- ----- ----- -0.218 RESID 16 (L): ----- 0.113 ----- ----- ----- -0.495 RESID 17 (E): ----- 0.233 ----- ----- ----- 0.200 RESID 18 (N): ----- 0.054 ----- ----- ----- -0.156 RESID 19 (Y): ----- 0.051 ----- ----- ----- 0.717 RESID 20 (C): ----- 0.332 ----- ----- ----- -0.238 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 18 Average Difference: -0.080 +/- 0.247 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: 0.440 ppm Count: 19 Average Difference: 0.036 +/- 0.450 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.122 0.860 RESID 2 (I): H 8.556 8.556 7.964 0.592 RESID 3 (V): HA 3.657 3.657 3.917 -0.260 RESID 3 (V): H 8.158 8.158 7.870 0.288 RESID 4 (E): HA 4.230 4.230 4.117 0.113 RESID 4 (E): H 8.093 8.093 8.405 -0.312 RESID 5 (Q): HA 4.115 4.115 4.182 -0.067 RESID 5 (Q): H 8.265 8.265 8.123 0.142 RESID 6 (C): HA 4.974 4.974 4.606 0.368 RESID 6 (C): H 8.320 8.320 8.220 0.100 RESID 7 (C): HA 4.882 4.882 4.391 0.491 RESID 7 (C): H 8.255 8.255 8.155 0.100 RESID 8 (T): HA 4.136 4.136 4.522 -0.386 RESID 8 (T): H 8.250 8.250 7.822 0.428 RESID 9 (S): HA 4.769 4.769 4.711 0.058 RESID 9 (S): H 7.478 7.478 7.472 0.006 RESID 10 (I): HA 4.364 4.364 4.236 0.128 RESID 10 (I): H 7.915 7.915 8.344 -0.429 RESID 11 (C): H 9.622 9.622 8.956 0.666 RESID 12 (S): HA 4.607 4.607 4.411 0.196 RESID 12 (S): H 8.822 8.822 8.867 -0.045 RESID 13 (L): HA 3.887 3.887 4.112 -0.225 RESID 13 (L): H 8.677 8.677 8.850 -0.173 RESID 14 (Y): HA 4.180 4.180 4.061 0.119 RESID 14 (Y): H 7.545 7.545 8.353 -0.808 RESID 15 (Q): HA 4.005 4.005 4.086 -0.081 RESID 15 (Q): H 7.578 7.578 7.739 -0.161 RESID 16 (L): HA 4.193 4.193 4.221 -0.028 RESID 16 (L): H 8.122 8.122 8.535 -0.413 RESID 17 (E): HA 4.209 4.209 3.900 0.309 RESID 17 (E): H 8.102 8.102 8.084 0.018 RESID 18 (N): HA 4.494 4.494 4.336 0.158 RESID 18 (N): H 7.427 7.427 7.984 -0.557 RESID 19 (Y): HA 4.443 4.443 4.594 -0.151 RESID 19 (Y): H 7.945 7.945 7.772 0.173 RESID 20 (C): HA 4.943 4.943 4.565 0.378 RESID 20 (C): H 7.423 7.423 7.807 -0.384 N HA C CA CB H RESID 3 (V): ----- -0.260 ----- ----- ----- 0.288 RESID 4 (E): ----- 0.113 ----- ----- ----- -0.312 RESID 5 (Q): ----- -0.067 ----- ----- ----- 0.142 RESID 6 (C): ----- 0.368 ----- ----- ----- 0.100 RESID 7 (C): ----- 0.491 ----- ----- ----- 0.100 RESID 8 (T): ----- -0.386 ----- ----- ----- 0.428 RESID 9 (S): ----- 0.058 ----- ----- ----- 0.006 RESID 10 (I): ----- 0.128 ----- ----- ----- -0.429 RESID 11 (C): ----- ----- ----- ----- ----- 0.666 RESID 12 (S): ----- 0.196 ----- ----- ----- -0.045 RESID 13 (L): ----- -0.225 ----- ----- ----- -0.173 RESID 14 (Y): ----- 0.119 ----- ----- ----- -0.808 RESID 15 (Q): ----- -0.081 ----- ----- ----- -0.161 RESID 16 (L): ----- -0.028 ----- ----- ----- -0.413 RESID 17 (E): ----- 0.309 ----- ----- ----- 0.018 RESID 18 (N): ----- 0.158 ----- ----- ----- -0.557 RESID 19 (Y): ----- -0.151 ----- ----- ----- 0.173 RESID 20 (C): ----- 0.378 ----- ----- ----- -0.384 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 18 Average Difference: -0.110 +/- 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: 0.380 ppm Count: 19 Average Difference: 0.040 +/- 0.389 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.919 0.063 RESID 2 (I): H 8.556 8.556 8.333 0.223 RESID 3 (V): HA 3.657 3.657 3.771 -0.114 RESID 3 (V): H 8.158 8.158 7.983 0.175 RESID 4 (E): HA 4.230 4.230 3.978 0.252 RESID 4 (E): H 8.093 8.093 7.576 0.517 RESID 5 (Q): HA 4.115 4.115 4.034 0.081 RESID 5 (Q): H 8.265 8.265 8.179 0.086 RESID 6 (C): HA 4.974 4.974 4.288 0.686 RESID 6 (C): H 8.320 8.320 8.133 0.187 RESID 7 (C): HA 4.882 4.882 4.280 0.602 RESID 7 (C): H 8.255 8.255 7.945 0.310 RESID 8 (T): HA 4.136 4.136 4.198 -0.062 RESID 8 (T): H 8.250 8.250 8.272 -0.022 RESID 9 (S): HA 4.769 4.769 4.691 0.078 RESID 9 (S): H 7.478 7.478 7.470 0.008 RESID 10 (I): HA 4.364 4.364 4.320 0.044 RESID 10 (I): H 7.915 7.915 8.134 -0.219 RESID 11 (C): H 9.622 9.622 8.651 0.971 RESID 12 (S): HA 4.607 4.607 4.846 -0.239 RESID 12 (S): H 8.822 8.822 8.552 0.270 RESID 13 (L): HA 3.887 3.887 4.106 -0.219 RESID 13 (L): H 8.677 8.677 8.778 -0.101 RESID 14 (Y): HA 4.180 4.180 4.405 -0.225 RESID 14 (Y): H 7.545 7.545 8.331 -0.786 RESID 15 (Q): HA 4.005 4.005 3.666 0.339 RESID 15 (Q): H 7.578 7.578 7.648 -0.070 RESID 16 (L): HA 4.193 4.193 3.786 0.407 RESID 16 (L): H 8.122 8.122 8.171 -0.049 RESID 17 (E): HA 4.209 4.209 3.846 0.363 RESID 17 (E): H 8.102 8.102 8.044 0.058 RESID 18 (N): HA 4.494 4.494 4.447 0.047 RESID 18 (N): H 7.427 7.427 7.838 -0.411 RESID 19 (Y): HA 4.443 4.443 4.640 -0.197 RESID 19 (Y): H 7.945 7.945 7.580 0.365 RESID 20 (C): HA 4.943 4.943 4.710 0.233 RESID 20 (C): H 7.423 7.423 7.889 -0.466 N HA C CA CB H RESID 3 (V): ----- -0.114 ----- ----- ----- 0.175 RESID 4 (E): ----- 0.252 ----- ----- ----- 0.517 RESID 5 (Q): ----- 0.081 ----- ----- ----- 0.086 RESID 6 (C): ----- 0.686 ----- ----- ----- 0.187 RESID 7 (C): ----- 0.602 ----- ----- ----- 0.310 RESID 8 (T): ----- -0.062 ----- ----- ----- -0.022 RESID 9 (S): ----- 0.078 ----- ----- ----- 0.008 RESID 10 (I): ----- 0.044 ----- ----- ----- -0.219 RESID 11 (C): ----- ----- ----- ----- ----- 0.971 RESID 12 (S): ----- -0.239 ----- ----- ----- 0.270 RESID 13 (L): ----- -0.219 ----- ----- ----- -0.101 RESID 14 (Y): ----- -0.225 ----- ----- ----- -0.786 RESID 15 (Q): ----- 0.339 ----- ----- ----- -0.070 RESID 16 (L): ----- 0.407 ----- ----- ----- -0.049 RESID 17 (E): ----- 0.363 ----- ----- ----- 0.058 RESID 18 (N): ----- 0.047 ----- ----- ----- -0.411 RESID 19 (Y): ----- -0.197 ----- ----- ----- 0.365 RESID 20 (C): ----- 0.233 ----- ----- ----- -0.466 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 18 Average Difference: -0.119 +/- 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: 0.378 ppm Count: 19 Average Difference: -0.055 +/- 0.384 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.902 0.080 RESID 2 (I): H 8.556 8.556 8.436 0.120 RESID 3 (V): HA 3.657 3.657 3.706 -0.049 RESID 3 (V): H 8.158 8.158 8.066 0.092 RESID 4 (E): HA 4.230 4.230 3.926 0.304 RESID 4 (E): H 8.093 8.093 8.604 -0.511 RESID 5 (Q): HA 4.115 4.115 4.082 0.033 RESID 5 (Q): H 8.265 8.265 8.272 -0.007 RESID 6 (C): HA 4.974 4.974 4.338 0.636 RESID 6 (C): H 8.320 8.320 8.141 0.179 RESID 7 (C): HA 4.882 4.882 4.267 0.615 RESID 7 (C): H 8.255 8.255 8.007 0.248 RESID 8 (T): HA 4.136 4.136 4.244 -0.108 RESID 8 (T): H 8.250 8.250 8.147 0.103 RESID 9 (S): HA 4.769 4.769 4.688 0.081 RESID 9 (S): H 7.478 7.478 8.189 -0.711 RESID 10 (I): HA 4.364 4.364 4.367 -0.003 RESID 10 (I): H 7.915 7.915 8.229 -0.314 RESID 11 (C): H 9.622 9.622 8.277 1.345 RESID 12 (S): HA 4.607 4.607 4.884 -0.277 RESID 12 (S): H 8.822 8.822 8.585 0.237 RESID 13 (L): HA 3.887 3.887 4.090 -0.203 RESID 13 (L): H 8.677 8.677 8.909 -0.232 RESID 14 (Y): HA 4.180 4.180 4.398 -0.218 RESID 14 (Y): H 7.545 7.545 8.322 -0.777 RESID 15 (Q): HA 4.005 4.005 4.114 -0.109 RESID 15 (Q): H 7.578 7.578 7.811 -0.233 RESID 16 (L): HA 4.193 4.193 4.208 -0.015 RESID 16 (L): H 8.122 8.122 8.191 -0.069 RESID 17 (E): HA 4.209 4.209 3.882 0.327 RESID 17 (E): H 8.102 8.102 7.911 0.191 RESID 18 (N): HA 4.494 4.494 4.378 0.116 RESID 18 (N): H 7.427 7.427 8.052 -0.625 RESID 19 (Y): HA 4.443 4.443 4.508 -0.065 RESID 19 (Y): H 7.945 7.945 7.620 0.325 RESID 20 (C): HA 4.943 4.943 4.806 0.137 RESID 20 (C): H 7.423 7.423 7.799 -0.376 N HA C CA CB H RESID 3 (V): ----- -0.049 ----- ----- ----- 0.092 RESID 4 (E): ----- 0.304 ----- ----- ----- -0.511 RESID 5 (Q): ----- 0.033 ----- ----- ----- -0.007 RESID 6 (C): ----- 0.636 ----- ----- ----- 0.179 RESID 7 (C): ----- 0.615 ----- ----- ----- 0.248 RESID 8 (T): ----- -0.108 ----- ----- ----- 0.103 RESID 9 (S): ----- 0.081 ----- ----- ----- -0.711 RESID 10 (I): ----- -0.003 ----- ----- ----- -0.314 RESID 11 (C): ----- ----- ----- ----- ----- 1.345 RESID 12 (S): ----- -0.277 ----- ----- ----- 0.237 RESID 13 (L): ----- -0.203 ----- ----- ----- -0.232 RESID 14 (Y): ----- -0.218 ----- ----- ----- -0.777 RESID 15 (Q): ----- -0.109 ----- ----- ----- -0.233 RESID 16 (L): ----- -0.015 ----- ----- ----- -0.069 RESID 17 (E): ----- 0.327 ----- ----- ----- 0.191 RESID 18 (N): ----- 0.116 ----- ----- ----- -0.625 RESID 19 (Y): ----- -0.065 ----- ----- ----- 0.325 RESID 20 (C): ----- 0.137 ----- ----- ----- -0.376 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: 18 Average Difference: -0.071 +/- 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: 0.473 ppm Count: 19 Average Difference: 0.053 +/- 0.483 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.720 0.262 RESID 2 (I): H 8.556 8.556 8.295 0.261 RESID 3 (V): HA 3.657 3.657 3.715 -0.058 RESID 3 (V): H 8.158 8.158 8.095 0.063 RESID 4 (E): HA 4.230 4.230 3.993 0.237 RESID 4 (E): H 8.093 8.093 7.699 0.394 RESID 5 (Q): HA 4.115 4.115 4.198 -0.083 RESID 5 (Q): H 8.265 8.265 8.210 0.055 RESID 6 (C): HA 4.974 4.974 4.778 0.196 RESID 6 (C): H 8.320 8.320 8.225 0.095 RESID 7 (C): HA 4.882 4.882 4.407 0.475 RESID 7 (C): H 8.255 8.255 8.052 0.203 RESID 8 (T): HA 4.136 4.136 4.280 -0.144 RESID 8 (T): H 8.250 8.250 8.469 -0.219 RESID 9 (S): HA 4.769 4.769 4.632 0.137 RESID 9 (S): H 7.478 7.478 7.554 -0.076 RESID 10 (I): HA 4.364 4.364 4.142 0.222 RESID 10 (I): H 7.915 7.915 8.230 -0.315 RESID 11 (C): H 9.622 9.622 8.329 1.293 RESID 12 (S): HA 4.607 4.607 4.720 -0.113 RESID 12 (S): H 8.822 8.822 9.276 -0.454 RESID 13 (L): HA 3.887 3.887 4.124 -0.237 RESID 13 (L): H 8.677 8.677 8.818 -0.141 RESID 14 (Y): HA 4.180 4.180 4.596 -0.416 RESID 14 (Y): H 7.545 7.545 8.223 -0.678 RESID 15 (Q): HA 4.005 4.005 4.122 -0.117 RESID 15 (Q): H 7.578 7.578 7.930 -0.352 RESID 16 (L): HA 4.193 4.193 4.211 -0.018 RESID 16 (L): H 8.122 8.122 8.884 -0.762 RESID 17 (E): HA 4.209 4.209 4.019 0.190 RESID 17 (E): H 8.102 8.102 8.319 -0.217 RESID 18 (N): HA 4.494 4.494 4.519 -0.025 RESID 18 (N): H 7.427 7.427 8.038 -0.611 RESID 19 (Y): HA 4.443 4.443 4.541 -0.098 RESID 19 (Y): H 7.945 7.945 7.590 0.355 RESID 20 (C): HA 4.943 4.943 4.533 0.410 RESID 20 (C): H 7.423 7.423 7.644 -0.221 N HA C CA CB H RESID 3 (V): ----- -0.058 ----- ----- ----- 0.063 RESID 4 (E): ----- 0.237 ----- ----- ----- 0.394 RESID 5 (Q): ----- -0.083 ----- ----- ----- 0.055 RESID 6 (C): ----- 0.196 ----- ----- ----- 0.095 RESID 7 (C): ----- 0.475 ----- ----- ----- 0.203 RESID 8 (T): ----- -0.144 ----- ----- ----- -0.219 RESID 9 (S): ----- 0.137 ----- ----- ----- -0.076 RESID 10 (I): ----- 0.222 ----- ----- ----- -0.315 RESID 11 (C): ----- ----- ----- ----- ----- 1.293 RESID 12 (S): ----- -0.113 ----- ----- ----- -0.454 RESID 13 (L): ----- -0.237 ----- ----- ----- -0.141 RESID 14 (Y): ----- -0.416 ----- ----- ----- -0.678 RESID 15 (Q): ----- -0.117 ----- ----- ----- -0.352 RESID 16 (L): ----- -0.018 ----- ----- ----- -0.762 RESID 17 (E): ----- 0.190 ----- ----- ----- -0.217 RESID 18 (N): ----- -0.025 ----- ----- ----- -0.611 RESID 19 (Y): ----- -0.098 ----- ----- ----- 0.355 RESID 20 (C): ----- 0.410 ----- ----- ----- -0.221 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 18 Average Difference: -0.046 +/- 0.233 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: 0.464 ppm Count: 19 Average Difference: 0.070 +/- 0.471 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.950 0.032 RESID 2 (I): H 8.556 8.556 8.219 0.337 RESID 3 (V): HA 3.657 3.657 3.668 -0.011 RESID 3 (V): H 8.158 8.158 8.209 -0.051 RESID 4 (E): HA 4.230 4.230 3.936 0.294 RESID 4 (E): H 8.093 8.093 7.652 0.441 RESID 5 (Q): HA 4.115 4.115 4.065 0.050 RESID 5 (Q): H 8.265 8.265 7.898 0.367 RESID 6 (C): HA 4.974 4.974 4.291 0.683 RESID 6 (C): H 8.320 8.320 8.157 0.163 RESID 7 (C): HA 4.882 4.882 4.292 0.590 RESID 7 (C): H 8.255 8.255 8.018 0.237 RESID 8 (T): HA 4.136 4.136 4.248 -0.112 RESID 8 (T): H 8.250 8.250 8.164 0.086 RESID 9 (S): HA 4.769 4.769 4.706 0.063 RESID 9 (S): H 7.478 7.478 8.065 -0.587 RESID 10 (I): HA 4.364 4.364 4.256 0.108 RESID 10 (I): H 7.915 7.915 8.228 -0.313 RESID 11 (C): H 9.622 9.622 8.569 1.053 RESID 12 (S): HA 4.607 4.607 4.904 -0.297 RESID 12 (S): H 8.822 8.822 8.571 0.251 RESID 13 (L): HA 3.887 3.887 4.058 -0.171 RESID 13 (L): H 8.677 8.677 8.838 -0.161 RESID 14 (Y): HA 4.180 4.180 4.329 -0.149 RESID 14 (Y): H 7.545 7.545 8.233 -0.688 RESID 15 (Q): HA 4.005 4.005 3.927 0.078 RESID 15 (Q): H 7.578 7.578 7.811 -0.233 RESID 16 (L): HA 4.193 4.193 4.082 0.111 RESID 16 (L): H 8.122 8.122 8.467 -0.345 RESID 17 (E): HA 4.209 4.209 3.866 0.343 RESID 17 (E): H 8.102 8.102 7.961 0.141 RESID 18 (N): HA 4.494 4.494 4.392 0.102 RESID 18 (N): H 7.427 7.427 7.362 0.064 RESID 19 (Y): HA 4.443 4.443 4.602 -0.159 RESID 19 (Y): H 7.945 7.945 7.364 0.581 RESID 20 (C): HA 4.943 4.943 4.840 0.103 RESID 20 (C): H 7.423 7.423 7.945 -0.522 N HA C CA CB H RESID 3 (V): ----- -0.011 ----- ----- ----- -0.051 RESID 4 (E): ----- 0.294 ----- ----- ----- 0.441 RESID 5 (Q): ----- 0.050 ----- ----- ----- 0.367 RESID 6 (C): ----- 0.683 ----- ----- ----- 0.163 RESID 7 (C): ----- 0.590 ----- ----- ----- 0.237 RESID 8 (T): ----- -0.112 ----- ----- ----- 0.086 RESID 9 (S): ----- 0.063 ----- ----- ----- -0.587 RESID 10 (I): ----- 0.108 ----- ----- ----- -0.313 RESID 11 (C): ----- ----- ----- ----- ----- 1.053 RESID 12 (S): ----- -0.297 ----- ----- ----- 0.251 RESID 13 (L): ----- -0.171 ----- ----- ----- -0.161 RESID 14 (Y): ----- -0.149 ----- ----- ----- -0.688 RESID 15 (Q): ----- 0.078 ----- ----- ----- -0.233 RESID 16 (L): ----- 0.111 ----- ----- ----- -0.345 RESID 17 (E): ----- 0.343 ----- ----- ----- 0.141 RESID 18 (N): ----- 0.102 ----- ----- ----- 0.064 RESID 19 (Y): ----- -0.159 ----- ----- ----- 0.581 RESID 20 (C): ----- 0.103 ----- ----- ----- -0.522 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 18 Average Difference: -0.092 +/- 0.255 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: 0.427 ppm Count: 19 Average Difference: -0.043 +/- 0.436 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.982 3.982 3.836 0.146 RESID 2 (I): H 8.556 8.556 7.960 0.596 RESID 3 (V): HA 3.657 3.657 3.894 -0.237 RESID 3 (V): H 8.158 8.158 7.872 0.286 RESID 4 (E): HA 4.230 4.230 4.025 0.205 RESID 4 (E): H 8.093 8.093 8.281 -0.188 RESID 5 (Q): HA 4.115 4.115 4.308 -0.193 RESID 5 (Q): H 8.265 8.265 7.988 0.277 RESID 6 (C): HA 4.974 4.974 4.783 0.191 RESID 6 (C): H 8.320 8.320 7.994 0.326 RESID 7 (C): HA 4.882 4.882 4.318 0.564 RESID 7 (C): H 8.255 8.255 7.987 0.268 RESID 8 (T): HA 4.136 4.136 4.424 -0.288 RESID 8 (T): H 8.250 8.250 7.736 0.514 RESID 9 (S): HA 4.769 4.769 4.192 0.577 RESID 9 (S): H 7.478 7.478 8.372 -0.894 RESID 10 (I): HA 4.364 4.364 4.285 0.079 RESID 10 (I): H 7.915 7.915 8.134 -0.219 RESID 11 (C): H 9.622 9.622 8.739 0.883 RESID 12 (S): HA 4.607 4.607 4.846 -0.239 RESID 12 (S): H 8.822 8.822 9.318 -0.496 RESID 13 (L): HA 3.887 3.887 4.191 -0.304 RESID 13 (L): H 8.677 8.677 8.856 -0.179 RESID 14 (Y): HA 4.180 4.180 4.128 0.052 RESID 14 (Y): H 7.545 7.545 8.365 -0.820 RESID 15 (Q): HA 4.005 4.005 3.816 0.189 RESID 15 (Q): H 7.578 7.578 7.622 -0.044 RESID 16 (L): HA 4.193 4.193 4.089 0.104 RESID 16 (L): H 8.122 8.122 8.402 -0.280 RESID 17 (E): HA 4.209 4.209 4.006 0.203 RESID 17 (E): H 8.102 8.102 7.932 0.170 RESID 18 (N): HA 4.494 4.494 4.377 0.117 RESID 18 (N): H 7.427 7.427 7.540 -0.113 RESID 19 (Y): HA 4.443 4.443 4.598 -0.155 RESID 19 (Y): H 7.945 7.945 7.719 0.226 RESID 20 (C): HA 4.943 4.943 4.371 0.572 RESID 20 (C): H 7.423 7.423 8.100 -0.677 N HA C CA CB H RESID 3 (V): ----- -0.237 ----- ----- ----- 0.286 RESID 4 (E): ----- 0.205 ----- ----- ----- -0.188 RESID 5 (Q): ----- -0.193 ----- ----- ----- 0.277 RESID 6 (C): ----- 0.191 ----- ----- ----- 0.326 RESID 7 (C): ----- 0.564 ----- ----- ----- 0.268 RESID 8 (T): ----- -0.288 ----- ----- ----- 0.514 RESID 9 (S): ----- 0.577 ----- ----- ----- -0.894 RESID 10 (I): ----- 0.079 ----- ----- ----- -0.219 RESID 11 (C): ----- ----- ----- ----- ----- 0.883 RESID 12 (S): ----- -0.239 ----- ----- ----- -0.496 RESID 13 (L): ----- -0.304 ----- ----- ----- -0.179 RESID 14 (Y): ----- 0.052 ----- ----- ----- -0.820 RESID 15 (Q): ----- 0.189 ----- ----- ----- -0.044 RESID 16 (L): ----- 0.104 ----- ----- ----- -0.280 RESID 17 (E): ----- 0.203 ----- ----- ----- 0.170 RESID 18 (N): ----- 0.117 ----- ----- ----- -0.113 RESID 19 (Y): ----- -0.155 ----- ----- ----- 0.226 RESID 20 (C): ----- 0.572 ----- ----- ----- -0.677 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 18 Average Difference: -0.088 +/- 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: 0.470 ppm Count: 19 Average Difference: 0.019 +/- 0.483 ppm