For BMRB entry 18114: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.104 0.049 RESID 2 (L): H 9.421 9.421 8.503 0.918 RESID 3 (G): N 107.592 107.592 104.856 2.736 RESID 3 (G): CA 47.459 47.459 47.619 -0.160 RESID 3 (G): H 9.085 9.085 8.650 0.435 RESID 4 (D): N 121.275 121.275 122.634 -1.359 RESID 4 (D): HA 4.538 4.538 4.539 -0.001 RESID 4 (D): CA 56.888 56.888 56.622 0.266 RESID 4 (D): CB 41.014 41.014 40.562 0.452 RESID 4 (D): H 8.089 8.089 8.188 -0.099 RESID 5 (F): N 120.407 120.407 121.497 -1.090 RESID 5 (F): HA 4.196 4.196 4.026 0.170 RESID 5 (F): CA 61.522 61.522 61.267 0.254 RESID 5 (F): CB 39.183 39.183 38.834 0.349 RESID 5 (F): H 8.188 8.188 8.498 -0.310 RESID 6 (F): N 119.753 119.753 118.843 0.910 RESID 6 (F): HA 4.101 4.101 3.792 0.309 RESID 6 (F): CA 61.059 61.059 61.090 -0.031 RESID 6 (F): CB 39.198 39.198 38.671 0.527 RESID 6 (F): H 8.623 8.623 8.082 0.541 RESID 7 (R): N 119.218 119.218 120.082 -0.864 RESID 7 (R): HA 3.834 3.834 3.872 -0.038 RESID 7 (R): CA 60.285 60.285 59.817 0.468 RESID 7 (R): CB 30.348 30.348 29.801 0.547 RESID 7 (R): H 8.209 8.209 8.038 0.171 RESID 8 (K): N 118.092 118.092 118.994 -0.902 RESID 8 (K): HA 4.118 4.118 4.045 0.073 RESID 8 (K): H 8.194 8.194 7.633 0.561 RESID 9 (S): N 115.745 115.745 115.925 -0.180 RESID 9 (S): HA 4.161 4.161 4.127 0.034 RESID 9 (S): CB 63.069 63.069 62.222 0.847 RESID 9 (S): H 7.930 7.930 7.564 0.366 RESID 10 (K): N 121.966 121.966 122.156 -0.190 RESID 10 (K): HA 3.691 3.691 3.983 -0.292 RESID 10 (K): CA 60.507 60.507 59.472 1.035 RESID 10 (K): H 7.994 7.994 8.990 -0.996 RESID 11 (E): N 118.796 118.796 119.237 -0.441 RESID 11 (E): HA 4.039 4.039 4.082 -0.043 RESID 11 (E): CA 59.253 59.253 59.442 -0.189 RESID 11 (E): CB 29.167 29.167 29.486 -0.319 RESID 11 (E): H 8.001 8.001 7.802 0.199 RESID 12 (K): N 119.513 119.513 119.933 -0.420 RESID 12 (K): HA 4.114 4.114 4.111 0.003 RESID 12 (K): CA 58.776 58.776 58.891 -0.115 RESID 12 (K): H 7.873 7.873 7.432 0.441 RESID 13 (I): N 118.338 118.338 119.781 -1.443 RESID 13 (I): HA 3.682 3.682 3.856 -0.174 RESID 13 (I): CA 65.097 65.097 65.262 -0.165 RESID 13 (I): CB 38.249 38.249 37.676 0.573 RESID 13 (I): H 8.331 8.331 8.945 -0.614 RESID 14 (G): N 106.788 106.788 108.608 -1.820 RESID 14 (G): CA 47.615 47.615 47.605 0.010 RESID 14 (G): H 8.393 8.393 8.670 -0.277 RESID 15 (K): N 120.539 120.539 121.192 -0.653 RESID 15 (K): HA 4.077 4.077 4.157 -0.080 RESID 15 (K): CA 59.688 59.688 59.185 0.503 RESID 15 (K): H 7.893 7.893 7.696 0.197 RESID 16 (E): N 118.979 118.979 120.359 -1.380 RESID 16 (E): HA 4.414 4.414 4.100 0.314 RESID 16 (E): CA 57.868 57.868 59.372 -1.504 RESID 16 (E): CB 28.991 28.991 30.046 -1.054 RESID 16 (E): H 8.017 8.017 7.769 0.248 RESID 17 (F): N 119.566 119.566 119.473 0.093 RESID 17 (F): HA 4.166 4.166 4.316 -0.150 RESID 17 (F): CA 61.559 61.559 60.327 1.232 RESID 17 (F): CB 39.196 39.196 39.011 0.185 RESID 17 (F): H 8.639 8.639 9.287 -0.648 RESID 18 (K): N 116.861 116.861 118.787 -1.926 RESID 18 (K): HA 3.871 3.871 3.611 0.260 RESID 18 (K): CA 59.238 59.238 58.663 0.575 RESID 18 (K): H 7.920 7.920 7.967 -0.047 RESID 19 (R): N 117.527 117.527 116.979 0.548 RESID 19 (R): HA 4.068 4.068 4.278 -0.210 RESID 19 (R): CA 58.728 58.728 58.071 0.657 RESID 19 (R): H 7.617 7.617 7.562 0.055 RESID 20 (I): N 117.280 117.280 116.923 0.357 RESID 20 (I): HA 3.832 3.832 4.189 -0.357 RESID 20 (I): CA 51.075 51.075 63.548 -12.473 RESID 20 (I): H 7.847 7.847 7.683 0.164 RESID 21 (V): N 114.417 114.417 122.017 -7.600 RESID 21 (V): HA 3.999 3.999 4.178 -0.179 RESID 21 (V): CA 62.883 62.883 60.351 2.532 RESID 21 (V): CB 31.795 31.795 30.391 1.404 RESID 21 (V): H 7.639 7.639 7.400 0.239 RESID 22 (Q): N 120.385 120.385 122.418 -2.033 RESID 22 (Q): HA 4.225 4.225 4.010 0.215 RESID 22 (Q): CA 56.234 56.234 56.602 -0.368 RESID 22 (Q): CB 28.944 28.944 27.143 1.801 RESID 22 (Q): H 7.663 7.663 7.543 0.120 N HA C CA CB H RESID 3 (G): 2.736 ----- ----- -0.160 ----- 0.435 RESID 4 (D): -1.359 -0.001 ----- 0.266 0.452 -0.099 RESID 5 (F): -1.090 0.170 ----- 0.254 0.349 -0.310 RESID 6 (F): 0.910 0.309 ----- -0.031 0.527 0.541 RESID 7 (R): -0.864 -0.038 ----- 0.468 0.547 0.171 RESID 8 (K): -0.902 0.073 ----- ----- ----- 0.561 RESID 9 (S): -0.180 0.034 ----- ----- 0.847 0.366 RESID 10 (K): -0.190 -0.292 ----- 1.035 ----- -0.996 RESID 11 (E): -0.441 -0.043 ----- -0.189 -0.319 0.199 RESID 12 (K): -0.420 0.003 ----- -0.115 ----- 0.441 RESID 13 (I): -1.443 -0.174 ----- -0.165 0.573 -0.614 RESID 14 (G): -1.820 ----- ----- 0.010 ----- -0.277 RESID 15 (K): -0.653 -0.080 ----- 0.503 ----- 0.197 RESID 16 (E): -1.380 0.314 ----- -1.504 -1.054 0.248 RESID 17 (F): 0.093 -0.150 ----- 1.232 0.185 -0.648 RESID 18 (K): -1.926 0.260 ----- 0.575 ----- -0.047 RESID 19 (R): 0.548 -0.210 ----- 0.657 ----- 0.055 RESID 20 (I): 0.357 -0.357 ----- -12.473 ----- 0.164 RESID 21 (V): -7.600 -0.179 ----- 2.532 1.404 0.239 RESID 22 (Q): -2.033 0.215 ----- -0.368 1.801 0.120 DATA CS_STAT_INFO N RMS: 2.087 ppm Count: 20 Average Difference: 0.883 +/- 1.940 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 23 Average Difference: -0.043 +/- 0.213 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: 3.059 ppm Count: 18 Average Difference: 0.415 +/- 3.119 ppm DATA CS_STAT_INFO CB RMS: 0.875 ppm Count: 11 Average Difference: -0.483 +/- 0.765 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 21 Average Difference: -0.079 +/- 0.452 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.764 -0.611 RESID 2 (L): H 9.421 9.421 8.018 1.403 RESID 3 (G): N 107.592 107.592 107.942 -0.350 RESID 3 (G): CA 47.459 47.459 47.778 -0.319 RESID 3 (G): H 9.085 9.085 8.666 0.419 RESID 4 (D): N 121.275 121.275 121.625 -0.350 RESID 4 (D): HA 4.538 4.538 4.484 0.054 RESID 4 (D): CA 56.888 56.888 56.467 0.421 RESID 4 (D): CB 41.014 41.014 40.002 1.012 RESID 4 (D): H 8.089 8.089 8.743 -0.654 RESID 5 (F): N 120.407 120.407 121.615 -1.208 RESID 5 (F): HA 4.196 4.196 4.059 0.137 RESID 5 (F): CA 61.522 61.522 61.227 0.295 RESID 5 (F): CB 39.183 39.183 38.789 0.394 RESID 5 (F): H 8.188 8.188 8.512 -0.324 RESID 6 (F): N 119.753 119.753 119.260 0.493 RESID 6 (F): HA 4.101 4.101 3.703 0.398 RESID 6 (F): CA 61.059 61.059 62.026 -0.967 RESID 6 (F): CB 39.198 39.198 38.520 0.678 RESID 6 (F): H 8.623 8.623 8.180 0.443 RESID 7 (R): N 119.218 119.218 119.991 -0.773 RESID 7 (R): HA 3.834 3.834 3.863 -0.029 RESID 7 (R): CA 60.285 60.285 59.877 0.408 RESID 7 (R): CB 30.348 30.348 29.859 0.489 RESID 7 (R): H 8.209 8.209 8.160 0.049 RESID 8 (K): N 118.092 118.092 118.718 -0.626 RESID 8 (K): HA 4.118 4.118 4.178 -0.060 RESID 8 (K): H 8.194 8.194 7.851 0.343 RESID 9 (S): N 115.745 115.745 116.837 -1.092 RESID 9 (S): HA 4.161 4.161 4.045 0.116 RESID 9 (S): CB 63.069 63.069 62.611 0.458 RESID 9 (S): H 7.930 7.930 7.938 -0.008 RESID 10 (K): N 121.966 121.966 121.765 0.201 RESID 10 (K): HA 3.691 3.691 3.897 -0.206 RESID 10 (K): CA 60.507 60.507 59.865 0.642 RESID 10 (K): H 7.994 7.994 8.868 -0.874 RESID 11 (E): N 118.796 118.796 119.060 -0.264 RESID 11 (E): HA 4.039 4.039 4.034 0.005 RESID 11 (E): CA 59.253 59.253 59.313 -0.061 RESID 11 (E): CB 29.167 29.167 29.581 -0.414 RESID 11 (E): H 8.001 8.001 7.763 0.238 RESID 12 (K): N 119.513 119.513 120.712 -1.199 RESID 12 (K): HA 4.114 4.114 4.067 0.046 RESID 12 (K): CA 58.776 58.776 58.567 0.209 RESID 12 (K): H 7.873 7.873 7.564 0.309 RESID 13 (I): N 118.338 118.338 118.773 -0.435 RESID 13 (I): HA 3.682 3.682 3.815 -0.133 RESID 13 (I): CA 65.097 65.097 65.224 -0.127 RESID 13 (I): CB 38.249 38.249 37.548 0.701 RESID 13 (I): H 8.331 8.331 8.717 -0.386 RESID 14 (G): N 106.788 106.788 109.153 -2.365 RESID 14 (G): CA 47.615 47.615 47.546 0.069 RESID 14 (G): H 8.393 8.393 8.217 0.176 RESID 15 (K): N 120.539 120.539 121.953 -1.414 RESID 15 (K): HA 4.077 4.077 4.105 -0.028 RESID 15 (K): CA 59.688 59.688 59.452 0.236 RESID 15 (K): H 7.893 7.893 7.672 0.221 RESID 16 (E): N 118.979 118.979 120.008 -1.029 RESID 16 (E): HA 4.414 4.414 4.053 0.361 RESID 16 (E): CA 57.868 57.868 59.240 -1.373 RESID 16 (E): CB 28.991 28.991 29.531 -0.540 RESID 16 (E): H 8.017 8.017 7.665 0.352 RESID 17 (F): N 119.566 119.566 121.438 -1.872 RESID 17 (F): HA 4.166 4.166 4.092 0.074 RESID 17 (F): CA 61.559 61.559 62.009 -0.450 RESID 17 (F): CB 39.196 39.196 39.165 0.031 RESID 17 (F): H 8.639 8.639 9.307 -0.668 RESID 18 (K): N 116.861 116.861 118.164 -1.303 RESID 18 (K): HA 3.871 3.871 4.074 -0.203 RESID 18 (K): CA 59.238 59.238 59.082 0.156 RESID 18 (K): H 7.920 7.920 8.144 -0.224 RESID 19 (R): N 117.527 117.527 118.108 -0.581 RESID 19 (R): HA 4.068 4.068 4.148 -0.080 RESID 19 (R): CA 58.728 58.728 58.576 0.152 RESID 19 (R): H 7.617 7.617 7.406 0.211 RESID 20 (I): N 117.280 117.280 118.954 -1.674 RESID 20 (I): HA 3.832 3.832 3.825 0.007 RESID 20 (I): CA 51.075 51.075 63.950 -12.875 RESID 20 (I): H 7.847 7.847 8.464 -0.617 RESID 21 (V): N 114.417 114.417 120.050 -5.633 RESID 21 (V): HA 3.999 3.999 3.914 0.085 RESID 21 (V): CA 62.883 62.883 61.448 1.435 RESID 21 (V): CB 31.795 31.795 29.984 1.811 RESID 21 (V): H 7.639 7.639 7.993 -0.354 RESID 22 (Q): N 120.385 120.385 128.764 -8.379 RESID 22 (Q): HA 4.225 4.225 4.169 0.056 RESID 22 (Q): CA 56.234 56.234 55.804 0.430 RESID 22 (Q): CB 28.944 28.944 26.712 2.232 RESID 22 (Q): H 7.663 7.663 8.660 -0.997 N HA C CA CB H RESID 3 (G): -0.350 ----- ----- -0.319 ----- 0.419 RESID 4 (D): -0.350 0.054 ----- 0.421 1.012 -0.654 RESID 5 (F): -1.208 0.137 ----- 0.295 0.394 -0.324 RESID 6 (F): 0.493 0.398 ----- -0.967 0.678 0.443 RESID 7 (R): -0.773 -0.029 ----- 0.408 0.489 0.049 RESID 8 (K): -0.626 -0.060 ----- ----- ----- 0.343 RESID 9 (S): -1.092 0.116 ----- ----- 0.458 -0.008 RESID 10 (K): 0.201 -0.206 ----- 0.642 ----- -0.874 RESID 11 (E): -0.264 0.005 ----- -0.061 -0.414 0.238 RESID 12 (K): -1.199 0.046 ----- 0.209 ----- 0.309 RESID 13 (I): -0.435 -0.133 ----- -0.127 0.701 -0.386 RESID 14 (G): -2.365 ----- ----- 0.069 ----- 0.176 RESID 15 (K): -1.414 -0.028 ----- 0.236 ----- 0.221 RESID 16 (E): -1.029 0.361 ----- -1.373 -0.540 0.352 RESID 17 (F): -1.872 0.074 ----- -0.450 0.031 -0.668 RESID 18 (K): -1.303 -0.203 ----- 0.156 ----- -0.224 RESID 19 (R): -0.581 -0.080 ----- 0.152 ----- 0.211 RESID 20 (I): -1.674 0.007 ----- -12.875 ----- -0.617 RESID 21 (V): -5.633 0.085 ----- 1.435 1.811 -0.354 RESID 22 (Q): -8.379 0.056 ----- 0.430 2.232 -0.997 DATA CS_STAT_INFO N RMS: 2.498 ppm Count: 20 Average Difference: 1.493 +/- 2.055 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 23 Average Difference: -0.045 +/- 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: 3.093 ppm Count: 18 Average Difference: 0.651 +/- 3.111 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 11 Average Difference: -0.623 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 21 Average Difference: 0.045 +/- 0.559 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.622 -0.469 RESID 2 (L): H 9.421 9.421 8.221 1.200 RESID 3 (G): N 107.592 107.592 107.471 0.121 RESID 3 (G): CA 47.459 47.459 47.692 -0.233 RESID 3 (G): H 9.085 9.085 8.575 0.510 RESID 4 (D): N 121.275 121.275 122.266 -0.991 RESID 4 (D): HA 4.538 4.538 4.514 0.024 RESID 4 (D): CA 56.888 56.888 56.641 0.247 RESID 4 (D): CB 41.014 41.014 40.686 0.328 RESID 4 (D): H 8.089 8.089 8.572 -0.483 RESID 5 (F): N 120.407 120.407 121.088 -0.681 RESID 5 (F): HA 4.196 4.196 4.081 0.115 RESID 5 (F): CA 61.522 61.522 61.151 0.371 RESID 5 (F): CB 39.183 39.183 38.399 0.784 RESID 5 (F): H 8.188 8.188 8.706 -0.518 RESID 6 (F): N 119.753 119.753 119.512 0.241 RESID 6 (F): HA 4.101 4.101 3.159 0.942 RESID 6 (F): CA 61.059 61.059 61.827 -0.768 RESID 6 (F): CB 39.198 39.198 38.254 0.945 RESID 6 (F): H 8.623 8.623 7.842 0.781 RESID 7 (R): N 119.218 119.218 118.332 0.886 RESID 7 (R): HA 3.834 3.834 3.912 -0.078 RESID 7 (R): CA 60.285 60.285 60.039 0.246 RESID 7 (R): CB 30.348 30.348 29.915 0.433 RESID 7 (R): H 8.209 8.209 8.003 0.206 RESID 8 (K): N 118.092 118.092 119.240 -1.148 RESID 8 (K): HA 4.118 4.118 4.046 0.072 RESID 8 (K): H 8.194 8.194 7.466 0.728 RESID 9 (S): N 115.745 115.745 117.546 -1.801 RESID 9 (S): HA 4.161 4.161 4.090 0.071 RESID 9 (S): CB 63.069 63.069 62.757 0.312 RESID 9 (S): H 7.930 7.930 8.066 -0.136 RESID 10 (K): N 121.966 121.966 122.024 -0.058 RESID 10 (K): HA 3.691 3.691 3.930 -0.239 RESID 10 (K): CA 60.507 60.507 59.534 0.973 RESID 10 (K): H 7.994 7.994 8.839 -0.845 RESID 11 (E): N 118.796 118.796 118.560 0.236 RESID 11 (E): HA 4.039 4.039 4.091 -0.052 RESID 11 (E): CA 59.253 59.253 59.695 -0.442 RESID 11 (E): CB 29.167 29.167 29.426 -0.259 RESID 11 (E): H 8.001 8.001 7.815 0.186 RESID 12 (K): N 119.513 119.513 120.643 -1.130 RESID 12 (K): HA 4.114 4.114 4.105 0.009 RESID 12 (K): CA 58.776 58.776 58.925 -0.149 RESID 12 (K): H 7.873 7.873 7.607 0.266 RESID 13 (I): N 118.338 118.338 119.038 -0.700 RESID 13 (I): HA 3.682 3.682 3.902 -0.220 RESID 13 (I): CA 65.097 65.097 64.995 0.102 RESID 13 (I): CB 38.249 38.249 37.618 0.631 RESID 13 (I): H 8.331 8.331 8.919 -0.588 RESID 14 (G): N 106.788 106.788 108.801 -2.013 RESID 14 (G): CA 47.615 47.615 47.647 -0.032 RESID 14 (G): H 8.393 8.393 8.602 -0.209 RESID 15 (K): N 120.539 120.539 121.919 -1.380 RESID 15 (K): HA 4.077 4.077 4.089 -0.012 RESID 15 (K): CA 59.688 59.688 59.520 0.168 RESID 15 (K): H 7.893 7.893 7.681 0.212 RESID 16 (E): N 118.979 118.979 120.330 -1.351 RESID 16 (E): HA 4.414 4.414 3.989 0.425 RESID 16 (E): CA 57.868 57.868 59.389 -1.521 RESID 16 (E): CB 28.991 28.991 29.758 -0.767 RESID 16 (E): H 8.017 8.017 7.769 0.248 RESID 17 (F): N 119.566 119.566 121.117 -1.551 RESID 17 (F): HA 4.166 4.166 4.098 0.068 RESID 17 (F): CA 61.559 61.559 61.487 0.072 RESID 17 (F): CB 39.196 39.196 39.063 0.133 RESID 17 (F): H 8.639 8.639 9.245 -0.606 RESID 18 (K): N 116.861 116.861 117.563 -0.702 RESID 18 (K): HA 3.871 3.871 3.828 0.043 RESID 18 (K): CA 59.238 59.238 59.168 0.070 RESID 18 (K): H 7.920 7.920 8.311 -0.391 RESID 19 (R): N 117.527 117.527 117.316 0.211 RESID 19 (R): HA 4.068 4.068 4.146 -0.078 RESID 19 (R): CA 58.728 58.728 58.009 0.719 RESID 19 (R): H 7.617 7.617 7.496 0.121 RESID 20 (I): N 117.280 117.280 119.829 -2.549 RESID 20 (I): HA 3.832 3.832 3.868 -0.036 RESID 20 (I): CA 51.075 51.075 63.285 -12.210 RESID 20 (I): H 7.847 7.847 8.195 -0.348 RESID 21 (V): N 114.417 114.417 120.325 -5.908 RESID 21 (V): HA 3.999 3.999 4.117 -0.118 RESID 21 (V): CA 62.883 62.883 60.215 2.668 RESID 21 (V): CB 31.795 31.795 31.138 0.657 RESID 21 (V): H 7.639 7.639 8.122 -0.483 RESID 22 (Q): N 120.385 120.385 125.560 -5.175 RESID 22 (Q): HA 4.225 4.225 4.301 -0.076 RESID 22 (Q): CA 56.234 56.234 55.196 1.038 RESID 22 (Q): CB 28.944 28.944 27.666 1.278 RESID 22 (Q): H 7.663 7.663 8.304 -0.641 N HA C CA CB H RESID 3 (G): 0.121 ----- ----- -0.233 ----- 0.510 RESID 4 (D): -0.991 0.024 ----- 0.247 0.328 -0.483 RESID 5 (F): -0.681 0.115 ----- 0.371 0.784 -0.518 RESID 6 (F): 0.241 0.942 ----- -0.768 0.945 0.781 RESID 7 (R): 0.886 -0.078 ----- 0.246 0.433 0.206 RESID 8 (K): -1.148 0.072 ----- ----- ----- 0.728 RESID 9 (S): -1.801 0.071 ----- ----- 0.312 -0.136 RESID 10 (K): -0.058 -0.239 ----- 0.973 ----- -0.845 RESID 11 (E): 0.236 -0.052 ----- -0.442 -0.259 0.186 RESID 12 (K): -1.130 0.009 ----- -0.149 ----- 0.266 RESID 13 (I): -0.700 -0.220 ----- 0.102 0.631 -0.588 RESID 14 (G): -2.013 ----- ----- -0.032 ----- -0.209 RESID 15 (K): -1.380 -0.012 ----- 0.168 ----- 0.212 RESID 16 (E): -1.351 0.425 ----- -1.521 -0.767 0.248 RESID 17 (F): -1.551 0.068 ----- 0.072 0.133 -0.606 RESID 18 (K): -0.702 0.043 ----- 0.070 ----- -0.391 RESID 19 (R): 0.211 -0.078 ----- 0.719 ----- 0.121 RESID 20 (I): -2.549 -0.036 ----- -12.210 ----- -0.348 RESID 21 (V): -5.908 -0.118 ----- 2.668 0.657 -0.483 RESID 22 (Q): -5.175 -0.076 ----- 1.038 1.278 -0.641 DATA CS_STAT_INFO N RMS: 2.093 ppm Count: 20 Average Difference: 1.272 +/- 1.705 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 23 Average Difference: -0.061 +/- 0.276 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: 3.002 ppm Count: 18 Average Difference: 0.482 +/- 3.049 ppm DATA CS_STAT_INFO CB RMS: 0.677 ppm Count: 11 Average Difference: -0.407 +/- 0.567 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 21 Average Difference: 0.038 +/- 0.547 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.235 -0.082 RESID 2 (L): H 9.421 9.421 8.453 0.968 RESID 3 (G): N 107.592 107.592 105.321 2.271 RESID 3 (G): CA 47.459 47.459 47.803 -0.344 RESID 3 (G): H 9.085 9.085 8.794 0.291 RESID 4 (D): N 121.275 121.275 122.754 -1.479 RESID 4 (D): HA 4.538 4.538 4.420 0.118 RESID 4 (D): CA 56.888 56.888 57.319 -0.430 RESID 4 (D): CB 41.014 41.014 40.714 0.300 RESID 4 (D): H 8.089 8.089 7.564 0.525 RESID 5 (F): N 120.407 120.407 121.491 -1.084 RESID 5 (F): HA 4.196 4.196 4.066 0.131 RESID 5 (F): CA 61.522 61.522 61.224 0.298 RESID 5 (F): CB 39.183 39.183 38.549 0.634 RESID 5 (F): H 8.188 8.188 8.758 -0.570 RESID 6 (F): N 119.753 119.753 119.554 0.199 RESID 6 (F): HA 4.101 4.101 3.109 0.992 RESID 6 (F): CA 61.059 61.059 62.158 -1.099 RESID 6 (F): CB 39.198 39.198 38.278 0.920 RESID 6 (F): H 8.623 8.623 7.869 0.754 RESID 7 (R): N 119.218 119.218 118.682 0.536 RESID 7 (R): HA 3.834 3.834 3.817 0.017 RESID 7 (R): CA 60.285 60.285 59.901 0.384 RESID 7 (R): CB 30.348 30.348 29.748 0.600 RESID 7 (R): H 8.209 8.209 7.887 0.322 RESID 8 (K): N 118.092 118.092 119.418 -1.326 RESID 8 (K): HA 4.118 4.118 4.180 -0.062 RESID 8 (K): H 8.194 8.194 7.618 0.576 RESID 9 (S): N 115.745 115.745 116.465 -0.720 RESID 9 (S): HA 4.161 4.161 4.067 0.094 RESID 9 (S): CB 63.069 63.069 62.455 0.614 RESID 9 (S): H 7.930 7.930 8.266 -0.336 RESID 10 (K): N 121.966 121.966 122.133 -0.167 RESID 10 (K): HA 3.691 3.691 3.891 -0.200 RESID 10 (K): CA 60.507 60.507 59.865 0.642 RESID 10 (K): H 7.994 7.994 8.835 -0.841 RESID 11 (E): N 118.796 118.796 119.161 -0.365 RESID 11 (E): HA 4.039 4.039 3.995 0.044 RESID 11 (E): CA 59.253 59.253 59.403 -0.150 RESID 11 (E): CB 29.167 29.167 29.509 -0.342 RESID 11 (E): H 8.001 8.001 7.740 0.261 RESID 12 (K): N 119.513 119.513 120.287 -0.774 RESID 12 (K): HA 4.114 4.114 4.017 0.097 RESID 12 (K): CA 58.776 58.776 59.402 -0.626 RESID 12 (K): H 7.873 7.873 7.516 0.357 RESID 13 (I): N 118.338 118.338 118.958 -0.620 RESID 13 (I): HA 3.682 3.682 3.815 -0.133 RESID 13 (I): CA 65.097 65.097 65.004 0.093 RESID 13 (I): CB 38.249 38.249 37.639 0.610 RESID 13 (I): H 8.331 8.331 8.775 -0.444 RESID 14 (G): N 106.788 106.788 109.239 -2.451 RESID 14 (G): CA 47.615 47.615 47.557 0.058 RESID 14 (G): H 8.393 8.393 8.500 -0.107 RESID 15 (K): N 120.539 120.539 121.772 -1.233 RESID 15 (K): HA 4.077 4.077 4.109 -0.032 RESID 15 (K): CA 59.688 59.688 59.410 0.278 RESID 15 (K): H 7.893 7.893 7.655 0.238 RESID 16 (E): N 118.979 118.979 120.652 -1.673 RESID 16 (E): HA 4.414 4.414 3.997 0.417 RESID 16 (E): CA 57.868 57.868 59.327 -1.458 RESID 16 (E): CB 28.991 28.991 29.706 -0.715 RESID 16 (E): H 8.017 8.017 7.656 0.361 RESID 17 (F): N 119.566 119.566 120.587 -1.021 RESID 17 (F): HA 4.166 4.166 4.077 0.089 RESID 17 (F): CA 61.559 61.559 61.696 -0.137 RESID 17 (F): CB 39.196 39.196 39.135 0.061 RESID 17 (F): H 8.639 8.639 9.337 -0.698 RESID 18 (K): N 116.861 116.861 119.503 -2.642 RESID 18 (K): HA 3.871 3.871 3.976 -0.105 RESID 18 (K): CA 59.238 59.238 59.172 0.066 RESID 18 (K): H 7.920 7.920 7.736 0.184 RESID 19 (R): N 117.527 117.527 118.265 -0.738 RESID 19 (R): HA 4.068 4.068 4.010 0.058 RESID 19 (R): CA 58.728 58.728 58.832 -0.104 RESID 19 (R): H 7.617 7.617 7.777 -0.160 RESID 20 (I): N 117.280 117.280 117.249 0.031 RESID 20 (I): HA 3.832 3.832 4.009 -0.177 RESID 20 (I): CA 51.075 51.075 62.935 -11.860 RESID 20 (I): H 7.847 7.847 7.964 -0.117 RESID 21 (V): N 114.417 114.417 118.730 -4.313 RESID 21 (V): HA 3.999 3.999 3.822 0.177 RESID 21 (V): CA 62.883 62.883 62.586 0.297 RESID 21 (V): CB 31.795 31.795 30.640 1.155 RESID 21 (V): H 7.639 7.639 7.999 -0.360 RESID 22 (Q): N 120.385 120.385 118.242 2.143 RESID 22 (Q): HA 4.225 4.225 4.380 -0.155 RESID 22 (Q): CA 56.234 56.234 55.443 0.791 RESID 22 (Q): CB 28.944 28.944 29.250 -0.306 RESID 22 (Q): H 7.663 7.663 7.988 -0.325 N HA C CA CB H RESID 3 (G): 2.271 ----- ----- -0.344 ----- 0.291 RESID 4 (D): -1.479 0.118 ----- -0.430 0.300 0.525 RESID 5 (F): -1.084 0.131 ----- 0.298 0.634 -0.570 RESID 6 (F): 0.199 0.992 ----- -1.099 0.920 0.754 RESID 7 (R): 0.536 0.017 ----- 0.384 0.600 0.322 RESID 8 (K): -1.326 -0.062 ----- ----- ----- 0.576 RESID 9 (S): -0.720 0.094 ----- ----- 0.614 -0.336 RESID 10 (K): -0.167 -0.200 ----- 0.642 ----- -0.841 RESID 11 (E): -0.365 0.044 ----- -0.150 -0.342 0.261 RESID 12 (K): -0.774 0.097 ----- -0.626 ----- 0.357 RESID 13 (I): -0.620 -0.133 ----- 0.093 0.610 -0.444 RESID 14 (G): -2.451 ----- ----- 0.058 ----- -0.107 RESID 15 (K): -1.233 -0.032 ----- 0.278 ----- 0.238 RESID 16 (E): -1.673 0.417 ----- -1.458 -0.715 0.361 RESID 17 (F): -1.021 0.089 ----- -0.137 0.061 -0.698 RESID 18 (K): -2.642 -0.105 ----- 0.066 ----- 0.184 RESID 19 (R): -0.738 0.058 ----- -0.104 ----- -0.160 RESID 20 (I): 0.031 -0.177 ----- -11.860 ----- -0.117 RESID 21 (V): -4.313 0.177 ----- 0.297 1.155 -0.360 RESID 22 (Q): 2.143 -0.155 ----- 0.791 -0.306 -0.325 DATA CS_STAT_INFO N RMS: 1.649 ppm Count: 20 Average Difference: 0.771 +/- 1.495 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 23 Average Difference: -0.101 +/- 0.259 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: 2.850 ppm Count: 18 Average Difference: 0.739 +/- 2.832 ppm DATA CS_STAT_INFO CB RMS: 0.640 ppm Count: 11 Average Difference: -0.321 +/- 0.581 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 21 Average Difference: -0.042 +/- 0.490 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.581 -0.428 RESID 2 (L): H 9.421 9.421 8.365 1.056 RESID 3 (G): N 107.592 107.592 107.201 0.391 RESID 3 (G): CA 47.459 47.459 47.681 -0.222 RESID 3 (G): H 9.085 9.085 8.565 0.520 RESID 4 (D): N 121.275 121.275 122.090 -0.815 RESID 4 (D): HA 4.538 4.538 4.486 0.052 RESID 4 (D): CA 56.888 56.888 56.626 0.262 RESID 4 (D): CB 41.014 41.014 40.695 0.319 RESID 4 (D): H 8.089 8.089 8.544 -0.455 RESID 5 (F): N 120.407 120.407 120.665 -0.258 RESID 5 (F): HA 4.196 4.196 4.093 0.103 RESID 5 (F): CA 61.522 61.522 61.169 0.353 RESID 5 (F): CB 39.183 39.183 38.602 0.581 RESID 5 (F): H 8.188 8.188 8.797 -0.609 RESID 6 (F): N 119.753 119.753 119.582 0.171 RESID 6 (F): HA 4.101 4.101 3.103 0.998 RESID 6 (F): CA 61.059 61.059 62.102 -1.044 RESID 6 (F): CB 39.198 39.198 38.303 0.895 RESID 6 (F): H 8.623 8.623 7.778 0.845 RESID 7 (R): N 119.218 119.218 118.898 0.320 RESID 7 (R): HA 3.834 3.834 3.813 0.021 RESID 7 (R): CA 60.285 60.285 59.953 0.332 RESID 7 (R): CB 30.348 30.348 29.847 0.501 RESID 7 (R): H 8.209 8.209 7.906 0.303 RESID 8 (K): N 118.092 118.092 119.045 -0.953 RESID 8 (K): HA 4.118 4.118 4.424 -0.306 RESID 8 (K): H 8.194 8.194 7.636 0.558 RESID 9 (S): N 115.745 115.745 116.142 -0.397 RESID 9 (S): HA 4.161 4.161 4.083 0.078 RESID 9 (S): CB 63.069 63.069 62.431 0.638 RESID 9 (S): H 7.930 7.930 8.134 -0.204 RESID 10 (K): N 121.966 121.966 121.512 0.454 RESID 10 (K): HA 3.691 3.691 3.863 -0.172 RESID 10 (K): CA 60.507 60.507 59.971 0.536 RESID 10 (K): H 7.994 7.994 8.689 -0.695 RESID 11 (E): N 118.796 118.796 118.566 0.230 RESID 11 (E): HA 4.039 4.039 4.006 0.033 RESID 11 (E): CA 59.253 59.253 59.652 -0.399 RESID 11 (E): CB 29.167 29.167 29.327 -0.160 RESID 11 (E): H 8.001 8.001 7.781 0.220 RESID 12 (K): N 119.513 119.513 120.224 -0.711 RESID 12 (K): HA 4.114 4.114 4.072 0.042 RESID 12 (K): CA 58.776 58.776 59.213 -0.437 RESID 12 (K): H 7.873 7.873 7.284 0.589 RESID 13 (I): N 118.338 118.338 119.714 -1.376 RESID 13 (I): HA 3.682 3.682 3.742 -0.060 RESID 13 (I): CA 65.097 65.097 65.162 -0.064 RESID 13 (I): CB 38.249 38.249 37.629 0.620 RESID 13 (I): H 8.331 8.331 8.426 -0.095 RESID 14 (G): N 106.788 106.788 108.535 -1.747 RESID 14 (G): CA 47.615 47.615 47.705 -0.090 RESID 14 (G): H 8.393 8.393 8.647 -0.254 RESID 15 (K): N 120.539 120.539 121.297 -0.758 RESID 15 (K): HA 4.077 4.077 4.256 -0.179 RESID 15 (K): CA 59.688 59.688 59.145 0.543 RESID 15 (K): H 7.893 7.893 7.743 0.150 RESID 16 (E): N 118.979 118.979 120.255 -1.276 RESID 16 (E): HA 4.414 4.414 4.183 0.231 RESID 16 (E): CA 57.868 57.868 59.266 -1.397 RESID 16 (E): CB 28.991 28.991 29.999 -1.008 RESID 16 (E): H 8.017 8.017 8.092 -0.075 RESID 17 (F): N 119.566 119.566 119.823 -0.257 RESID 17 (F): HA 4.166 4.166 4.410 -0.244 RESID 17 (F): CA 61.559 61.559 60.224 1.335 RESID 17 (F): CB 39.196 39.196 39.112 0.084 RESID 17 (F): H 8.639 8.639 9.127 -0.488 RESID 18 (K): N 116.861 116.861 118.942 -2.081 RESID 18 (K): HA 3.871 3.871 3.269 0.602 RESID 18 (K): CA 59.238 59.238 58.812 0.426 RESID 18 (K): H 7.920 7.920 8.305 -0.385 RESID 19 (R): N 117.527 117.527 118.299 -0.772 RESID 19 (R): HA 4.068 4.068 4.145 -0.077 RESID 19 (R): CA 58.728 58.728 58.436 0.292 RESID 19 (R): H 7.617 7.617 7.453 0.164 RESID 20 (I): N 117.280 117.280 120.404 -3.124 RESID 20 (I): HA 3.832 3.832 3.917 -0.085 RESID 20 (I): CA 51.075 51.075 63.898 -12.823 RESID 20 (I): H 7.847 7.847 7.673 0.174 RESID 21 (V): N 114.417 114.417 120.816 -6.399 RESID 21 (V): HA 3.999 3.999 4.086 -0.087 RESID 21 (V): CA 62.883 62.883 60.432 2.451 RESID 21 (V): CB 31.795 31.795 31.118 0.677 RESID 21 (V): H 7.639 7.639 7.777 -0.138 RESID 22 (Q): N 120.385 120.385 123.316 -2.931 RESID 22 (Q): HA 4.225 4.225 4.089 0.136 RESID 22 (Q): CA 56.234 56.234 56.061 0.173 RESID 22 (Q): CB 28.944 28.944 27.680 1.264 RESID 22 (Q): H 7.663 7.663 7.645 0.018 N HA C CA CB H RESID 3 (G): 0.391 ----- ----- -0.222 ----- 0.520 RESID 4 (D): -0.815 0.052 ----- 0.262 0.319 -0.455 RESID 5 (F): -0.258 0.103 ----- 0.353 0.581 -0.609 RESID 6 (F): 0.171 0.998 ----- -1.044 0.895 0.845 RESID 7 (R): 0.320 0.021 ----- 0.332 0.501 0.303 RESID 8 (K): -0.953 -0.306 ----- ----- ----- 0.558 RESID 9 (S): -0.397 0.078 ----- ----- 0.638 -0.204 RESID 10 (K): 0.454 -0.172 ----- 0.536 ----- -0.695 RESID 11 (E): 0.230 0.033 ----- -0.399 -0.160 0.220 RESID 12 (K): -0.711 0.042 ----- -0.437 ----- 0.589 RESID 13 (I): -1.376 -0.060 ----- -0.064 0.620 -0.095 RESID 14 (G): -1.747 ----- ----- -0.090 ----- -0.254 RESID 15 (K): -0.758 -0.179 ----- 0.543 ----- 0.150 RESID 16 (E): -1.276 0.231 ----- -1.397 -1.008 -0.075 RESID 17 (F): -0.257 -0.244 ----- 1.335 0.084 -0.488 RESID 18 (K): -2.081 0.602 ----- 0.426 ----- -0.385 RESID 19 (R): -0.772 -0.077 ----- 0.292 ----- 0.164 RESID 20 (I): -3.124 -0.085 ----- -12.823 ----- 0.174 RESID 21 (V): -6.399 -0.087 ----- 2.451 0.677 -0.138 RESID 22 (Q): -2.931 0.136 ----- 0.173 1.264 0.018 DATA CS_STAT_INFO N RMS: 1.927 ppm Count: 20 Average Difference: 1.114 +/- 1.613 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 23 Average Difference: -0.074 +/- 0.306 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: 3.135 ppm Count: 18 Average Difference: 0.543 +/- 3.177 ppm DATA CS_STAT_INFO CB RMS: 0.700 ppm Count: 11 Average Difference: -0.401 +/- 0.602 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 21 Average Difference: -0.057 +/- 0.474 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.856 -0.703 RESID 2 (L): H 9.421 9.421 7.955 1.466 RESID 3 (G): N 107.592 107.592 108.271 -0.679 RESID 3 (G): CA 47.459 47.459 47.786 -0.327 RESID 3 (G): H 9.085 9.085 8.662 0.423 RESID 4 (D): N 121.275 121.275 121.611 -0.336 RESID 4 (D): HA 4.538 4.538 4.482 0.056 RESID 4 (D): CA 56.888 56.888 56.344 0.544 RESID 4 (D): CB 41.014 41.014 39.804 1.210 RESID 4 (D): H 8.089 8.089 8.719 -0.630 RESID 5 (F): N 120.407 120.407 121.483 -1.076 RESID 5 (F): HA 4.196 4.196 4.068 0.128 RESID 5 (F): CA 61.522 61.522 61.260 0.262 RESID 5 (F): CB 39.183 39.183 38.828 0.355 RESID 5 (F): H 8.188 8.188 8.475 -0.287 RESID 6 (F): N 119.753 119.753 119.918 -0.165 RESID 6 (F): HA 4.101 4.101 3.707 0.394 RESID 6 (F): CA 61.059 61.059 61.020 0.039 RESID 6 (F): CB 39.198 39.198 38.379 0.820 RESID 6 (F): H 8.623 8.623 8.039 0.584 RESID 7 (R): N 119.218 119.218 119.762 -0.544 RESID 7 (R): HA 3.834 3.834 3.787 0.047 RESID 7 (R): CA 60.285 60.285 60.103 0.182 RESID 7 (R): CB 30.348 30.348 29.851 0.497 RESID 7 (R): H 8.209 8.209 8.058 0.151 RESID 8 (K): N 118.092 118.092 118.262 -0.170 RESID 8 (K): HA 4.118 4.118 4.050 0.068 RESID 8 (K): H 8.194 8.194 7.590 0.604 RESID 9 (S): N 115.745 115.745 116.353 -0.608 RESID 9 (S): HA 4.161 4.161 3.971 0.190 RESID 9 (S): CB 63.069 63.069 62.465 0.604 RESID 9 (S): H 7.930 7.930 8.111 -0.181 RESID 10 (K): N 121.966 121.966 122.017 -0.051 RESID 10 (K): HA 3.691 3.691 3.915 -0.224 RESID 10 (K): CA 60.507 60.507 59.473 1.034 RESID 10 (K): H 7.994 7.994 8.862 -0.868 RESID 11 (E): N 118.796 118.796 119.216 -0.420 RESID 11 (E): HA 4.039 4.039 4.028 0.011 RESID 11 (E): CA 59.253 59.253 59.489 -0.236 RESID 11 (E): CB 29.167 29.167 29.582 -0.415 RESID 11 (E): H 8.001 8.001 7.773 0.228 RESID 12 (K): N 119.513 119.513 120.190 -0.677 RESID 12 (K): HA 4.114 4.114 4.037 0.077 RESID 12 (K): CA 58.776 58.776 59.468 -0.692 RESID 12 (K): H 7.873 7.873 7.637 0.236 RESID 13 (I): N 118.338 118.338 120.211 -1.873 RESID 13 (I): HA 3.682 3.682 3.849 -0.167 RESID 13 (I): CA 65.097 65.097 65.421 -0.324 RESID 13 (I): CB 38.249 38.249 37.809 0.440 RESID 13 (I): H 8.331 8.331 8.962 -0.631 RESID 14 (G): N 106.788 106.788 108.309 -1.521 RESID 14 (G): CA 47.615 47.615 47.605 0.011 RESID 14 (G): H 8.393 8.393 8.489 -0.096 RESID 15 (K): N 120.539 120.539 121.269 -0.730 RESID 15 (K): HA 4.077 4.077 4.210 -0.133 RESID 15 (K): CA 59.688 59.688 59.112 0.576 RESID 15 (K): H 7.893 7.893 7.692 0.201 RESID 16 (E): N 118.979 118.979 120.660 -1.681 RESID 16 (E): HA 4.414 4.414 4.142 0.272 RESID 16 (E): CA 57.868 57.868 59.290 -1.422 RESID 16 (E): CB 28.991 28.991 30.051 -1.060 RESID 16 (E): H 8.017 8.017 8.194 -0.177 RESID 17 (F): N 119.566 119.566 120.094 -0.528 RESID 17 (F): HA 4.166 4.166 4.349 -0.183 RESID 17 (F): CA 61.559 61.559 60.065 1.494 RESID 17 (F): CB 39.196 39.196 39.067 0.129 RESID 17 (F): H 8.639 8.639 9.316 -0.677 RESID 18 (K): N 116.861 116.861 120.741 -3.880 RESID 18 (K): HA 3.871 3.871 3.520 0.351 RESID 18 (K): CA 59.238 59.238 58.989 0.249 RESID 18 (K): H 7.920 7.920 7.797 0.123 RESID 19 (R): N 117.527 117.527 117.278 0.249 RESID 19 (R): HA 4.068 4.068 4.195 -0.127 RESID 19 (R): CA 58.728 58.728 58.089 0.639 RESID 19 (R): H 7.617 7.617 7.539 0.078 RESID 20 (I): N 117.280 117.280 119.900 -2.620 RESID 20 (I): HA 3.832 3.832 3.943 -0.111 RESID 20 (I): CA 51.075 51.075 63.754 -12.679 RESID 20 (I): H 7.847 7.847 7.987 -0.140 RESID 21 (V): N 114.417 114.417 120.851 -6.434 RESID 21 (V): HA 3.999 3.999 3.946 0.053 RESID 21 (V): CA 62.883 62.883 60.798 2.085 RESID 21 (V): CB 31.795 31.795 30.934 0.861 RESID 21 (V): H 7.639 7.639 7.444 0.195 RESID 22 (Q): N 120.385 120.385 121.802 -1.417 RESID 22 (Q): HA 4.225 4.225 3.887 0.338 RESID 22 (Q): CA 56.234 56.234 56.678 -0.444 RESID 22 (Q): CB 28.944 28.944 27.430 1.514 RESID 22 (Q): H 7.663 7.663 7.325 0.338 N HA C CA CB H RESID 3 (G): -0.679 ----- ----- -0.327 ----- 0.423 RESID 4 (D): -0.336 0.056 ----- 0.544 1.210 -0.630 RESID 5 (F): -1.076 0.128 ----- 0.262 0.355 -0.287 RESID 6 (F): -0.165 0.394 ----- 0.039 0.820 0.584 RESID 7 (R): -0.544 0.047 ----- 0.182 0.497 0.151 RESID 8 (K): -0.170 0.068 ----- ----- ----- 0.604 RESID 9 (S): -0.608 0.190 ----- ----- 0.604 -0.181 RESID 10 (K): -0.051 -0.224 ----- 1.034 ----- -0.868 RESID 11 (E): -0.420 0.011 ----- -0.236 -0.415 0.228 RESID 12 (K): -0.677 0.077 ----- -0.692 ----- 0.236 RESID 13 (I): -1.873 -0.167 ----- -0.324 0.440 -0.631 RESID 14 (G): -1.521 ----- ----- 0.011 ----- -0.096 RESID 15 (K): -0.730 -0.133 ----- 0.576 ----- 0.201 RESID 16 (E): -1.681 0.272 ----- -1.422 -1.060 -0.177 RESID 17 (F): -0.528 -0.183 ----- 1.494 0.129 -0.677 RESID 18 (K): -3.880 0.351 ----- 0.249 ----- 0.123 RESID 19 (R): 0.249 -0.127 ----- 0.639 ----- 0.078 RESID 20 (I): -2.620 -0.111 ----- -12.679 ----- -0.140 RESID 21 (V): -6.434 0.053 ----- 2.085 0.861 0.195 RESID 22 (Q): -1.417 0.338 ----- -0.444 1.514 0.338 DATA CS_STAT_INFO N RMS: 1.974 ppm Count: 20 Average Difference: 1.258 +/- 1.561 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 23 Average Difference: -0.056 +/- 0.251 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: 3.096 ppm Count: 18 Average Difference: 0.500 +/- 3.144 ppm DATA CS_STAT_INFO CB RMS: 0.821 ppm Count: 11 Average Difference: -0.450 +/- 0.720 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 21 Average Difference: -0.045 +/- 0.525 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.479 -0.326 RESID 2 (L): H 9.421 9.421 8.448 0.973 RESID 3 (G): N 107.592 107.592 107.100 0.492 RESID 3 (G): CA 47.459 47.459 47.711 -0.252 RESID 3 (G): H 9.085 9.085 8.575 0.510 RESID 4 (D): N 121.275 121.275 122.323 -1.048 RESID 4 (D): HA 4.538 4.538 4.506 0.032 RESID 4 (D): CA 56.888 56.888 56.414 0.474 RESID 4 (D): CB 41.014 41.014 40.619 0.395 RESID 4 (D): H 8.089 8.089 8.558 -0.469 RESID 5 (F): N 120.407 120.407 121.056 -0.649 RESID 5 (F): HA 4.196 4.196 4.080 0.116 RESID 5 (F): CA 61.522 61.522 61.167 0.354 RESID 5 (F): CB 39.183 39.183 38.415 0.768 RESID 5 (F): H 8.188 8.188 8.675 -0.487 RESID 6 (F): N 119.753 119.753 119.661 0.092 RESID 6 (F): HA 4.101 4.101 3.198 0.903 RESID 6 (F): CA 61.059 61.059 61.777 -0.718 RESID 6 (F): CB 39.198 39.198 38.164 1.034 RESID 6 (F): H 8.623 8.623 7.837 0.786 RESID 7 (R): N 119.218 119.218 118.316 0.902 RESID 7 (R): HA 3.834 3.834 3.930 -0.096 RESID 7 (R): CA 60.285 60.285 59.460 0.825 RESID 7 (R): CB 30.348 30.348 29.596 0.752 RESID 7 (R): H 8.209 8.209 8.129 0.080 RESID 8 (K): N 118.092 118.092 119.531 -1.439 RESID 8 (K): HA 4.118 4.118 4.199 -0.081 RESID 8 (K): H 8.194 8.194 7.599 0.595 RESID 9 (S): N 115.745 115.745 115.708 0.037 RESID 9 (S): HA 4.161 4.161 4.165 -0.004 RESID 9 (S): CB 63.069 63.069 62.520 0.549 RESID 9 (S): H 7.930 7.930 7.921 0.009 RESID 10 (K): N 121.966 121.966 121.285 0.681 RESID 10 (K): HA 3.691 3.691 3.930 -0.239 RESID 10 (K): CA 60.507 60.507 59.392 1.115 RESID 10 (K): H 7.994 7.994 8.787 -0.793 RESID 11 (E): N 118.796 118.796 118.650 0.146 RESID 11 (E): HA 4.039 4.039 4.002 0.037 RESID 11 (E): CA 59.253 59.253 59.641 -0.388 RESID 11 (E): CB 29.167 29.167 29.429 -0.262 RESID 11 (E): H 8.001 8.001 7.712 0.289 RESID 12 (K): N 119.513 119.513 120.016 -0.503 RESID 12 (K): HA 4.114 4.114 4.047 0.067 RESID 12 (K): CA 58.776 58.776 59.300 -0.524 RESID 12 (K): H 7.873 7.873 7.262 0.611 RESID 13 (I): N 118.338 118.338 119.640 -1.302 RESID 13 (I): HA 3.682 3.682 3.754 -0.072 RESID 13 (I): CA 65.097 65.097 65.084 0.013 RESID 13 (I): CB 38.249 38.249 37.597 0.652 RESID 13 (I): H 8.331 8.331 8.202 0.129 RESID 14 (G): N 106.788 106.788 108.438 -1.650 RESID 14 (G): CA 47.615 47.615 47.597 0.018 RESID 14 (G): H 8.393 8.393 8.274 0.119 RESID 15 (K): N 120.539 120.539 121.696 -1.157 RESID 15 (K): HA 4.077 4.077 4.196 -0.119 RESID 15 (K): CA 59.688 59.688 59.162 0.526 RESID 15 (K): H 7.893 7.893 7.632 0.261 RESID 16 (E): N 118.979 118.979 120.393 -1.414 RESID 16 (E): HA 4.414 4.414 4.063 0.351 RESID 16 (E): CA 57.868 57.868 59.306 -1.438 RESID 16 (E): CB 28.991 28.991 29.611 -0.620 RESID 16 (E): H 8.017 8.017 8.268 -0.251 RESID 17 (F): N 119.566 119.566 121.279 -1.713 RESID 17 (F): HA 4.166 4.166 4.140 0.026 RESID 17 (F): CA 61.559 61.559 61.745 -0.186 RESID 17 (F): CB 39.196 39.196 39.072 0.124 RESID 17 (F): H 8.639 8.639 9.314 -0.675 RESID 18 (K): N 116.861 116.861 119.045 -2.184 RESID 18 (K): HA 3.871 3.871 3.908 -0.037 RESID 18 (K): CA 59.238 59.238 58.900 0.338 RESID 18 (K): H 7.920 7.920 7.895 0.025 RESID 19 (R): N 117.527 117.527 118.653 -1.126 RESID 19 (R): HA 4.068 4.068 4.150 -0.082 RESID 19 (R): CA 58.728 58.728 58.382 0.346 RESID 19 (R): H 7.617 7.617 7.562 0.055 RESID 20 (I): N 117.280 117.280 121.724 -4.444 RESID 20 (I): HA 3.832 3.832 3.833 -0.001 RESID 20 (I): CA 51.075 51.075 64.674 -13.599 RESID 20 (I): H 7.847 7.847 8.614 -0.767 RESID 21 (V): N 114.417 114.417 120.086 -5.669 RESID 21 (V): HA 3.999 3.999 3.843 0.156 RESID 21 (V): CA 62.883 62.883 61.799 1.084 RESID 21 (V): CB 31.795 31.795 31.351 0.444 RESID 21 (V): H 7.639 7.639 7.805 -0.166 RESID 22 (Q): N 120.385 120.385 117.178 3.207 RESID 22 (Q): HA 4.225 4.225 3.827 0.398 RESID 22 (Q): CA 56.234 56.234 57.018 -0.784 RESID 22 (Q): CB 28.944 28.944 26.352 2.592 RESID 22 (Q): H 7.663 7.663 7.784 -0.121 N HA C CA CB H RESID 3 (G): 0.492 ----- ----- -0.252 ----- 0.510 RESID 4 (D): -1.048 0.032 ----- 0.474 0.395 -0.469 RESID 5 (F): -0.649 0.116 ----- 0.354 0.768 -0.487 RESID 6 (F): 0.092 0.903 ----- -0.718 1.034 0.786 RESID 7 (R): 0.902 -0.096 ----- 0.825 0.752 0.080 RESID 8 (K): -1.439 -0.081 ----- ----- ----- 0.595 RESID 9 (S): 0.037 -0.004 ----- ----- 0.549 0.009 RESID 10 (K): 0.681 -0.239 ----- 1.115 ----- -0.793 RESID 11 (E): 0.146 0.037 ----- -0.388 -0.262 0.289 RESID 12 (K): -0.503 0.067 ----- -0.524 ----- 0.611 RESID 13 (I): -1.302 -0.072 ----- 0.013 0.652 0.129 RESID 14 (G): -1.650 ----- ----- 0.018 ----- 0.119 RESID 15 (K): -1.157 -0.119 ----- 0.526 ----- 0.261 RESID 16 (E): -1.414 0.351 ----- -1.438 -0.620 -0.251 RESID 17 (F): -1.713 0.026 ----- -0.186 0.124 -0.675 RESID 18 (K): -2.184 -0.037 ----- 0.338 ----- 0.025 RESID 19 (R): -1.126 -0.082 ----- 0.346 ----- 0.055 RESID 20 (I): -4.444 -0.001 ----- -13.599 ----- -0.767 RESID 21 (V): -5.669 0.156 ----- 1.084 0.444 -0.166 RESID 22 (Q): 3.207 0.398 ----- -0.784 2.592 -0.121 DATA CS_STAT_INFO N RMS: 2.053 ppm Count: 20 Average Difference: 0.937 +/- 1.874 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 23 Average Difference: -0.089 +/- 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: 3.271 ppm Count: 18 Average Difference: 0.711 +/- 3.286 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 11 Average Difference: -0.584 +/- 0.821 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 21 Average Difference: -0.034 +/- 0.498 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.339 -0.186 RESID 2 (L): H 9.421 9.421 8.487 0.934 RESID 3 (G): N 107.592 107.592 106.602 0.990 RESID 3 (G): CA 47.459 47.459 47.655 -0.196 RESID 3 (G): H 9.085 9.085 8.569 0.516 RESID 4 (D): N 121.275 121.275 122.346 -1.071 RESID 4 (D): HA 4.538 4.538 4.405 0.133 RESID 4 (D): CA 56.888 56.888 57.325 -0.437 RESID 4 (D): CB 41.014 41.014 40.719 0.294 RESID 4 (D): H 8.089 8.089 8.727 -0.638 RESID 5 (F): N 120.407 120.407 120.655 -0.248 RESID 5 (F): HA 4.196 4.196 4.090 0.106 RESID 5 (F): CA 61.522 61.522 61.175 0.347 RESID 5 (F): CB 39.183 39.183 38.604 0.579 RESID 5 (F): H 8.188 8.188 8.727 -0.539 RESID 6 (F): N 119.753 119.753 119.512 0.241 RESID 6 (F): HA 4.101 4.101 3.158 0.943 RESID 6 (F): CA 61.059 61.059 61.822 -0.763 RESID 6 (F): CB 39.198 39.198 38.262 0.936 RESID 6 (F): H 8.623 8.623 7.796 0.827 RESID 7 (R): N 119.218 119.218 118.363 0.855 RESID 7 (R): HA 3.834 3.834 3.862 -0.028 RESID 7 (R): CA 60.285 60.285 60.046 0.239 RESID 7 (R): CB 30.348 30.348 29.877 0.471 RESID 7 (R): H 8.209 8.209 8.172 0.037 RESID 8 (K): N 118.092 118.092 119.034 -0.942 RESID 8 (K): HA 4.118 4.118 4.012 0.106 RESID 8 (K): H 8.194 8.194 7.506 0.688 RESID 9 (S): N 115.745 115.745 115.238 0.507 RESID 9 (S): HA 4.161 4.161 4.202 -0.041 RESID 9 (S): CB 63.069 63.069 62.585 0.484 RESID 9 (S): H 7.930 7.930 7.874 0.056 RESID 10 (K): N 121.966 121.966 120.694 1.272 RESID 10 (K): HA 3.691 3.691 3.960 -0.269 RESID 10 (K): CA 60.507 60.507 59.245 1.262 RESID 10 (K): H 7.994 7.994 8.853 -0.859 RESID 11 (E): N 118.796 118.796 118.733 0.063 RESID 11 (E): HA 4.039 4.039 4.098 -0.059 RESID 11 (E): CA 59.253 59.253 59.551 -0.298 RESID 11 (E): CB 29.167 29.167 29.422 -0.255 RESID 11 (E): H 8.001 8.001 7.715 0.286 RESID 12 (K): N 119.513 119.513 119.788 -0.275 RESID 12 (K): HA 4.114 4.114 4.087 0.027 RESID 12 (K): CA 58.776 58.776 59.108 -0.332 RESID 12 (K): H 7.873 7.873 7.415 0.458 RESID 13 (I): N 118.338 118.338 119.876 -1.538 RESID 13 (I): HA 3.682 3.682 3.951 -0.269 RESID 13 (I): CA 65.097 65.097 64.783 0.314 RESID 13 (I): CB 38.249 38.249 37.749 0.500 RESID 13 (I): H 8.331 8.331 8.790 -0.459 RESID 14 (G): N 106.788 106.788 108.684 -1.896 RESID 14 (G): CA 47.615 47.615 47.623 -0.008 RESID 14 (G): H 8.393 8.393 8.357 0.036 RESID 15 (K): N 120.539 120.539 121.633 -1.094 RESID 15 (K): HA 4.077 4.077 4.174 -0.097 RESID 15 (K): CA 59.688 59.688 59.149 0.539 RESID 15 (K): H 7.893 7.893 7.684 0.209 RESID 16 (E): N 118.979 118.979 120.741 -1.762 RESID 16 (E): HA 4.414 4.414 4.024 0.390 RESID 16 (E): CA 57.868 57.868 59.338 -1.470 RESID 16 (E): CB 28.991 28.991 29.801 -0.810 RESID 16 (E): H 8.017 8.017 8.063 -0.046 RESID 17 (F): N 119.566 119.566 121.006 -1.440 RESID 17 (F): HA 4.166 4.166 4.130 0.036 RESID 17 (F): CA 61.559 61.559 61.465 0.094 RESID 17 (F): CB 39.196 39.196 39.113 0.083 RESID 17 (F): H 8.639 8.639 9.278 -0.639 RESID 18 (K): N 116.861 116.861 118.003 -1.142 RESID 18 (K): HA 3.871 3.871 3.797 0.074 RESID 18 (K): CA 59.238 59.238 59.311 -0.073 RESID 18 (K): H 7.920 7.920 8.091 -0.171 RESID 19 (R): N 117.527 117.527 117.164 0.363 RESID 19 (R): HA 4.068 4.068 4.204 -0.136 RESID 19 (R): CA 58.728 58.728 58.240 0.488 RESID 19 (R): H 7.617 7.617 7.366 0.251 RESID 20 (I): N 117.280 117.280 120.740 -3.460 RESID 20 (I): HA 3.832 3.832 3.888 -0.056 RESID 20 (I): CA 51.075 51.075 64.004 -12.929 RESID 20 (I): H 7.847 7.847 8.153 -0.306 RESID 21 (V): N 114.417 114.417 120.175 -5.758 RESID 21 (V): HA 3.999 3.999 4.091 -0.092 RESID 21 (V): CA 62.883 62.883 60.207 2.676 RESID 21 (V): CB 31.795 31.795 31.067 0.728 RESID 21 (V): H 7.639 7.639 8.083 -0.444 RESID 22 (Q): N 120.385 120.385 124.862 -4.477 RESID 22 (Q): HA 4.225 4.225 4.261 -0.036 RESID 22 (Q): CA 56.234 56.234 55.397 0.837 RESID 22 (Q): CB 28.944 28.944 27.989 0.955 RESID 22 (Q): H 7.663 7.663 8.310 -0.647 N HA C CA CB H RESID 3 (G): 0.990 ----- ----- -0.196 ----- 0.516 RESID 4 (D): -1.071 0.133 ----- -0.437 0.294 -0.638 RESID 5 (F): -0.248 0.106 ----- 0.347 0.579 -0.539 RESID 6 (F): 0.241 0.943 ----- -0.763 0.936 0.827 RESID 7 (R): 0.855 -0.028 ----- 0.239 0.471 0.037 RESID 8 (K): -0.942 0.106 ----- ----- ----- 0.688 RESID 9 (S): 0.507 -0.041 ----- ----- 0.484 0.056 RESID 10 (K): 1.272 -0.269 ----- 1.262 ----- -0.859 RESID 11 (E): 0.063 -0.059 ----- -0.298 -0.255 0.286 RESID 12 (K): -0.275 0.027 ----- -0.332 ----- 0.458 RESID 13 (I): -1.538 -0.269 ----- 0.314 0.500 -0.459 RESID 14 (G): -1.896 ----- ----- -0.008 ----- 0.036 RESID 15 (K): -1.094 -0.097 ----- 0.539 ----- 0.209 RESID 16 (E): -1.762 0.390 ----- -1.470 -0.810 -0.046 RESID 17 (F): -1.440 0.036 ----- 0.094 0.083 -0.639 RESID 18 (K): -1.142 0.074 ----- -0.073 ----- -0.171 RESID 19 (R): 0.363 -0.136 ----- 0.488 ----- 0.251 RESID 20 (I): -3.460 -0.056 ----- -12.929 ----- -0.306 RESID 21 (V): -5.758 -0.092 ----- 2.676 0.728 -0.444 RESID 22 (Q): -4.477 -0.036 ----- 0.837 0.955 -0.647 DATA CS_STAT_INFO N RMS: 2.059 ppm Count: 20 Average Difference: 1.041 +/- 1.822 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 23 Average Difference: -0.069 +/- 0.262 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: 3.167 ppm Count: 18 Average Difference: 0.539 +/- 3.212 ppm DATA CS_STAT_INFO CB RMS: 0.616 ppm Count: 11 Average Difference: -0.360 +/- 0.524 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 21 Average Difference: 0.021 +/- 0.524 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.294 -0.141 RESID 2 (L): H 9.421 9.421 8.645 0.776 RESID 3 (G): N 107.592 107.592 105.198 2.394 RESID 3 (G): CA 47.459 47.459 47.643 -0.184 RESID 3 (G): H 9.085 9.085 8.626 0.459 RESID 4 (D): N 121.275 121.275 122.272 -0.997 RESID 4 (D): HA 4.538 4.538 4.483 0.055 RESID 4 (D): CA 56.888 56.888 56.385 0.504 RESID 4 (D): CB 41.014 41.014 40.955 0.059 RESID 4 (D): H 8.089 8.089 7.724 0.365 RESID 5 (F): N 120.407 120.407 121.183 -0.776 RESID 5 (F): HA 4.196 4.196 4.065 0.131 RESID 5 (F): CA 61.522 61.522 61.364 0.159 RESID 5 (F): CB 39.183 39.183 38.758 0.425 RESID 5 (F): H 8.188 8.188 8.592 -0.404 RESID 6 (F): N 119.753 119.753 119.041 0.712 RESID 6 (F): HA 4.101 4.101 3.598 0.503 RESID 6 (F): CA 61.059 61.059 61.935 -0.876 RESID 6 (F): CB 39.198 39.198 38.478 0.720 RESID 6 (F): H 8.623 8.623 8.005 0.618 RESID 7 (R): N 119.218 119.218 119.866 -0.648 RESID 7 (R): HA 3.834 3.834 3.857 -0.023 RESID 7 (R): CA 60.285 60.285 59.933 0.352 RESID 7 (R): CB 30.348 30.348 29.940 0.408 RESID 7 (R): H 8.209 8.209 8.044 0.165 RESID 8 (K): N 118.092 118.092 118.508 -0.416 RESID 8 (K): HA 4.118 4.118 4.248 -0.130 RESID 8 (K): H 8.194 8.194 7.577 0.617 RESID 9 (S): N 115.745 115.745 115.438 0.307 RESID 9 (S): HA 4.161 4.161 4.111 0.050 RESID 9 (S): CB 63.069 63.069 62.696 0.373 RESID 9 (S): H 7.930 7.930 7.800 0.130 RESID 10 (K): N 121.966 121.966 121.126 0.840 RESID 10 (K): HA 3.691 3.691 3.879 -0.188 RESID 10 (K): CA 60.507 60.507 59.792 0.715 RESID 10 (K): H 7.994 7.994 8.872 -0.878 RESID 11 (E): N 118.796 118.796 119.635 -0.839 RESID 11 (E): HA 4.039 4.039 4.026 0.013 RESID 11 (E): CA 59.253 59.253 59.473 -0.220 RESID 11 (E): CB 29.167 29.167 29.452 -0.285 RESID 11 (E): H 8.001 8.001 7.697 0.304 RESID 12 (K): N 119.513 119.513 119.729 -0.216 RESID 12 (K): HA 4.114 4.114 3.995 0.119 RESID 12 (K): CA 58.776 58.776 59.496 -0.720 RESID 12 (K): H 7.873 7.873 7.417 0.456 RESID 13 (I): N 118.338 118.338 119.172 -0.834 RESID 13 (I): HA 3.682 3.682 3.931 -0.249 RESID 13 (I): CA 65.097 65.097 64.841 0.256 RESID 13 (I): CB 38.249 38.249 37.754 0.495 RESID 13 (I): H 8.331 8.331 8.679 -0.348 RESID 14 (G): N 106.788 106.788 109.319 -2.531 RESID 14 (G): CA 47.615 47.615 47.612 0.003 RESID 14 (G): H 8.393 8.393 8.583 -0.190 RESID 15 (K): N 120.539 120.539 121.625 -1.086 RESID 15 (K): HA 4.077 4.077 4.142 -0.065 RESID 15 (K): CA 59.688 59.688 59.393 0.295 RESID 15 (K): H 7.893 7.893 7.703 0.190 RESID 16 (E): N 118.979 118.979 120.344 -1.365 RESID 16 (E): HA 4.414 4.414 4.040 0.374 RESID 16 (E): CA 57.868 57.868 59.352 -1.484 RESID 16 (E): CB 28.991 28.991 29.833 -0.842 RESID 16 (E): H 8.017 8.017 7.580 0.436 RESID 17 (F): N 119.566 119.566 120.540 -0.974 RESID 17 (F): HA 4.166 4.166 4.150 0.016 RESID 17 (F): CA 61.559 61.559 61.417 0.142 RESID 17 (F): CB 39.196 39.196 39.099 0.097 RESID 17 (F): H 8.639 8.639 9.246 -0.607 RESID 18 (K): N 116.861 116.861 118.614 -1.753 RESID 18 (K): HA 3.871 3.871 3.756 0.115 RESID 18 (K): CA 59.238 59.238 59.562 -0.324 RESID 18 (K): H 7.920 7.920 8.036 -0.116 RESID 19 (R): N 117.527 117.527 116.991 0.536 RESID 19 (R): HA 4.068 4.068 4.111 -0.043 RESID 19 (R): CA 58.728 58.728 58.278 0.450 RESID 19 (R): H 7.617 7.617 7.400 0.217 RESID 20 (I): N 117.280 117.280 120.083 -2.803 RESID 20 (I): HA 3.832 3.832 3.920 -0.088 RESID 20 (I): CA 51.075 51.075 63.742 -12.667 RESID 20 (I): H 7.847 7.847 7.909 -0.062 RESID 21 (V): N 114.417 114.417 121.146 -6.729 RESID 21 (V): HA 3.999 3.999 3.824 0.175 RESID 21 (V): CA 62.883 62.883 60.571 2.312 RESID 21 (V): CB 31.795 31.795 29.978 1.817 RESID 21 (V): H 7.639 7.639 8.511 -0.872 RESID 22 (Q): N 120.385 120.385 124.284 -3.899 RESID 22 (Q): HA 4.225 4.225 4.033 0.192 RESID 22 (Q): CA 56.234 56.234 56.339 -0.105 RESID 22 (Q): CB 28.944 28.944 26.757 2.187 RESID 22 (Q): H 7.663 7.663 7.679 -0.016 N HA C CA CB H RESID 3 (G): 2.394 ----- ----- -0.184 ----- 0.459 RESID 4 (D): -0.997 0.055 ----- 0.504 0.059 0.365 RESID 5 (F): -0.776 0.131 ----- 0.159 0.425 -0.404 RESID 6 (F): 0.712 0.503 ----- -0.876 0.720 0.618 RESID 7 (R): -0.648 -0.023 ----- 0.352 0.408 0.165 RESID 8 (K): -0.416 -0.130 ----- ----- ----- 0.617 RESID 9 (S): 0.307 0.050 ----- ----- 0.373 0.130 RESID 10 (K): 0.840 -0.188 ----- 0.715 ----- -0.878 RESID 11 (E): -0.839 0.013 ----- -0.220 -0.285 0.304 RESID 12 (K): -0.216 0.119 ----- -0.720 ----- 0.456 RESID 13 (I): -0.834 -0.249 ----- 0.256 0.495 -0.348 RESID 14 (G): -2.531 ----- ----- 0.003 ----- -0.190 RESID 15 (K): -1.086 -0.065 ----- 0.295 ----- 0.190 RESID 16 (E): -1.365 0.374 ----- -1.484 -0.842 0.436 RESID 17 (F): -0.974 0.016 ----- 0.142 0.097 -0.607 RESID 18 (K): -1.753 0.115 ----- -0.324 ----- -0.116 RESID 19 (R): 0.536 -0.043 ----- 0.450 ----- 0.217 RESID 20 (I): -2.803 -0.088 ----- -12.667 ----- -0.062 RESID 21 (V): -6.729 0.175 ----- 2.312 1.817 -0.872 RESID 22 (Q): -3.899 0.192 ----- -0.105 2.187 -0.016 DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 20 Average Difference: 1.054 +/- 1.927 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 23 Average Difference: -0.087 +/- 0.199 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: 3.080 ppm Count: 18 Average Difference: 0.633 +/- 3.102 ppm DATA CS_STAT_INFO CB RMS: 0.960 ppm Count: 11 Average Difference: -0.496 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 21 Average Difference: -0.059 +/- 0.474 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.802 -0.649 RESID 2 (L): H 9.421 9.421 8.702 0.719 RESID 3 (G): N 107.592 107.592 108.475 -0.883 RESID 3 (G): CA 47.459 47.459 47.640 -0.181 RESID 3 (G): H 9.085 9.085 8.524 0.561 RESID 4 (D): N 121.275 121.275 121.890 -0.615 RESID 4 (D): HA 4.538 4.538 4.551 -0.013 RESID 4 (D): CA 56.888 56.888 56.670 0.218 RESID 4 (D): CB 41.014 41.014 40.741 0.273 RESID 4 (D): H 8.089 8.089 8.553 -0.464 RESID 5 (F): N 120.407 120.407 121.382 -0.975 RESID 5 (F): HA 4.196 4.196 4.047 0.149 RESID 5 (F): CA 61.522 61.522 61.269 0.253 RESID 5 (F): CB 39.183 39.183 38.571 0.612 RESID 5 (F): H 8.188 8.188 8.626 -0.438 RESID 6 (F): N 119.753 119.753 119.008 0.745 RESID 6 (F): HA 4.101 4.101 3.545 0.556 RESID 6 (F): CA 61.059 61.059 62.383 -1.324 RESID 6 (F): CB 39.198 39.198 38.462 0.736 RESID 6 (F): H 8.623 8.623 7.978 0.645 RESID 7 (R): N 119.218 119.218 118.847 0.371 RESID 7 (R): HA 3.834 3.834 3.848 -0.014 RESID 7 (R): CA 60.285 60.285 59.872 0.413 RESID 7 (R): CB 30.348 30.348 29.782 0.566 RESID 7 (R): H 8.209 8.209 7.940 0.269 RESID 8 (K): N 118.092 118.092 119.076 -0.984 RESID 8 (K): HA 4.118 4.118 4.011 0.107 RESID 8 (K): H 8.194 8.194 7.651 0.543 RESID 9 (S): N 115.745 115.745 115.659 0.086 RESID 9 (S): HA 4.161 4.161 4.070 0.091 RESID 9 (S): CB 63.069 63.069 62.673 0.396 RESID 9 (S): H 7.930 7.930 7.902 0.028 RESID 10 (K): N 121.966 121.966 121.297 0.669 RESID 10 (K): HA 3.691 3.691 3.882 -0.191 RESID 10 (K): CA 60.507 60.507 59.894 0.613 RESID 10 (K): H 7.994 7.994 8.788 -0.794 RESID 11 (E): N 118.796 118.796 119.074 -0.278 RESID 11 (E): HA 4.039 4.039 4.048 -0.009 RESID 11 (E): CA 59.253 59.253 59.183 0.070 RESID 11 (E): CB 29.167 29.167 29.615 -0.448 RESID 11 (E): H 8.001 8.001 7.732 0.269 RESID 12 (K): N 119.513 119.513 120.592 -1.079 RESID 12 (K): HA 4.114 4.114 4.036 0.078 RESID 12 (K): CA 58.776 58.776 59.080 -0.304 RESID 12 (K): H 7.873 7.873 7.726 0.147 RESID 13 (I): N 118.338 118.338 118.850 -0.512 RESID 13 (I): HA 3.682 3.682 3.827 -0.145 RESID 13 (I): CA 65.097 65.097 65.537 -0.440 RESID 13 (I): CB 38.249 38.249 37.794 0.456 RESID 13 (I): H 8.331 8.331 8.828 -0.497 RESID 14 (G): N 106.788 106.788 108.697 -1.909 RESID 14 (G): CA 47.615 47.615 47.494 0.121 RESID 14 (G): H 8.393 8.393 8.047 0.346 RESID 15 (K): N 120.539 120.539 121.688 -1.149 RESID 15 (K): HA 4.077 4.077 4.129 -0.052 RESID 15 (K): CA 59.688 59.688 58.523 1.165 RESID 15 (K): H 7.893 7.893 7.578 0.315 RESID 16 (E): N 118.979 118.979 119.963 -0.984 RESID 16 (E): HA 4.414 4.414 4.147 0.267 RESID 16 (E): CA 57.868 57.868 59.038 -1.171 RESID 16 (E): CB 28.991 28.991 29.482 -0.491 RESID 16 (E): H 8.017 8.017 7.760 0.257 RESID 17 (F): N 119.566 119.566 120.432 -0.866 RESID 17 (F): HA 4.166 4.166 4.099 0.066 RESID 17 (F): CA 61.559 61.559 61.343 0.216 RESID 17 (F): CB 39.196 39.196 39.259 -0.063 RESID 17 (F): H 8.639 8.639 9.284 -0.645 RESID 18 (K): N 116.861 116.861 119.568 -2.707 RESID 18 (K): HA 3.871 3.871 3.972 -0.101 RESID 18 (K): CA 59.238 59.238 59.794 -0.556 RESID 18 (K): H 7.920 7.920 7.987 -0.067 RESID 19 (R): N 117.527 117.527 119.615 -2.088 RESID 19 (R): HA 4.068 4.068 4.119 -0.051 RESID 19 (R): CA 58.728 58.728 59.029 -0.301 RESID 19 (R): H 7.617 7.617 7.729 -0.112 RESID 20 (I): N 117.280 117.280 121.012 -3.732 RESID 20 (I): HA 3.832 3.832 3.788 0.044 RESID 20 (I): CA 51.075 51.075 64.370 -13.294 RESID 20 (I): H 7.847 7.847 8.558 -0.711 RESID 21 (V): N 114.417 114.417 118.126 -3.709 RESID 21 (V): HA 3.999 3.999 3.892 0.107 RESID 21 (V): CA 62.883 62.883 61.822 1.061 RESID 21 (V): CB 31.795 31.795 31.070 0.725 RESID 21 (V): H 7.639 7.639 7.331 0.308 RESID 22 (Q): N 120.385 120.385 117.583 2.802 RESID 22 (Q): HA 4.225 4.225 3.871 0.354 RESID 22 (Q): CA 56.234 56.234 56.703 -0.468 RESID 22 (Q): CB 28.944 28.944 25.699 3.245 RESID 22 (Q): H 7.663 7.663 7.675 -0.012 N HA C CA CB H RESID 3 (G): -0.883 ----- ----- -0.181 ----- 0.561 RESID 4 (D): -0.615 -0.013 ----- 0.218 0.273 -0.464 RESID 5 (F): -0.975 0.149 ----- 0.253 0.612 -0.438 RESID 6 (F): 0.745 0.556 ----- -1.324 0.736 0.645 RESID 7 (R): 0.371 -0.014 ----- 0.413 0.566 0.269 RESID 8 (K): -0.984 0.107 ----- ----- ----- 0.543 RESID 9 (S): 0.086 0.091 ----- ----- 0.396 0.028 RESID 10 (K): 0.669 -0.191 ----- 0.613 ----- -0.794 RESID 11 (E): -0.278 -0.009 ----- 0.070 -0.448 0.269 RESID 12 (K): -1.079 0.078 ----- -0.304 ----- 0.147 RESID 13 (I): -0.512 -0.145 ----- -0.440 0.456 -0.497 RESID 14 (G): -1.909 ----- ----- 0.121 ----- 0.346 RESID 15 (K): -1.149 -0.052 ----- 1.165 ----- 0.315 RESID 16 (E): -0.984 0.267 ----- -1.171 -0.491 0.257 RESID 17 (F): -0.866 0.066 ----- 0.216 -0.063 -0.645 RESID 18 (K): -2.707 -0.101 ----- -0.556 ----- -0.067 RESID 19 (R): -2.088 -0.051 ----- -0.301 ----- -0.112 RESID 20 (I): -3.732 0.044 ----- -13.294 ----- -0.711 RESID 21 (V): -3.709 0.107 ----- 1.061 0.725 0.308 RESID 22 (Q): 2.802 0.354 ----- -0.468 3.245 -0.012 DATA CS_STAT_INFO N RMS: 1.727 ppm Count: 20 Average Difference: 0.890 +/- 1.518 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 23 Average Difference: -0.071 +/- 0.240 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: 3.197 ppm Count: 18 Average Difference: 0.773 +/- 3.192 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 11 Average Difference: -0.546 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 21 Average Difference: -0.032 +/- 0.463 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.523 -0.370 RESID 2 (L): H 9.421 9.421 8.511 0.910 RESID 3 (G): N 107.592 107.592 106.986 0.606 RESID 3 (G): CA 47.459 47.459 47.857 -0.398 RESID 3 (G): H 9.085 9.085 8.640 0.445 RESID 4 (D): N 121.275 121.275 122.393 -1.118 RESID 4 (D): HA 4.538 4.538 4.478 0.060 RESID 4 (D): CA 56.888 56.888 56.715 0.173 RESID 4 (D): CB 41.014 41.014 40.266 0.748 RESID 4 (D): H 8.089 8.089 8.651 -0.562 RESID 5 (F): N 120.407 120.407 121.421 -1.014 RESID 5 (F): HA 4.196 4.196 4.046 0.150 RESID 5 (F): CA 61.522 61.522 61.395 0.127 RESID 5 (F): CB 39.183 39.183 38.524 0.659 RESID 5 (F): H 8.188 8.188 8.726 -0.538 RESID 6 (F): N 119.753 119.753 119.684 0.069 RESID 6 (F): HA 4.101 4.101 3.111 0.990 RESID 6 (F): CA 61.059 61.059 61.539 -0.480 RESID 6 (F): CB 39.198 39.198 38.347 0.851 RESID 6 (F): H 8.623 8.623 7.872 0.751 RESID 7 (R): N 119.218 119.218 118.941 0.277 RESID 7 (R): HA 3.834 3.834 3.851 -0.017 RESID 7 (R): CA 60.285 60.285 60.057 0.228 RESID 7 (R): CB 30.348 30.348 29.784 0.564 RESID 7 (R): H 8.209 8.209 8.129 0.080 RESID 8 (K): N 118.092 118.092 119.124 -1.032 RESID 8 (K): HA 4.118 4.118 4.246 -0.128 RESID 8 (K): H 8.194 8.194 7.379 0.815 RESID 9 (S): N 115.745 115.745 116.973 -1.228 RESID 9 (S): HA 4.161 4.161 4.106 0.055 RESID 9 (S): CB 63.069 63.069 62.855 0.214 RESID 9 (S): H 7.930 7.930 7.995 -0.065 RESID 10 (K): N 121.966 121.966 121.692 0.274 RESID 10 (K): HA 3.691 3.691 3.891 -0.200 RESID 10 (K): CA 60.507 60.507 59.922 0.585 RESID 10 (K): H 7.994 7.994 8.859 -0.865 RESID 11 (E): N 118.796 118.796 119.226 -0.430 RESID 11 (E): HA 4.039 4.039 4.019 0.020 RESID 11 (E): CA 59.253 59.253 59.452 -0.199 RESID 11 (E): CB 29.167 29.167 29.440 -0.273 RESID 11 (E): H 8.001 8.001 7.791 0.210 RESID 12 (K): N 119.513 119.513 119.970 -0.457 RESID 12 (K): HA 4.114 4.114 4.036 0.078 RESID 12 (K): CA 58.776 58.776 59.469 -0.693 RESID 12 (K): H 7.873 7.873 7.427 0.446 RESID 13 (I): N 118.338 118.338 119.896 -1.558 RESID 13 (I): HA 3.682 3.682 3.877 -0.195 RESID 13 (I): CA 65.097 65.097 65.016 0.081 RESID 13 (I): CB 38.249 38.249 37.760 0.489 RESID 13 (I): H 8.331 8.331 8.693 -0.362 RESID 14 (G): N 106.788 106.788 109.024 -2.236 RESID 14 (G): CA 47.615 47.615 47.621 -0.006 RESID 14 (G): H 8.393 8.393 8.598 -0.205 RESID 15 (K): N 120.539 120.539 121.861 -1.322 RESID 15 (K): HA 4.077 4.077 4.045 0.032 RESID 15 (K): CA 59.688 59.688 59.454 0.234 RESID 15 (K): H 7.893 7.893 7.689 0.204 RESID 16 (E): N 118.979 118.979 120.265 -1.286 RESID 16 (E): HA 4.414 4.414 3.996 0.418 RESID 16 (E): CA 57.868 57.868 59.332 -1.464 RESID 16 (E): CB 28.991 28.991 29.765 -0.774 RESID 16 (E): H 8.017 8.017 7.694 0.323 RESID 17 (F): N 119.566 119.566 121.081 -1.515 RESID 17 (F): HA 4.166 4.166 4.062 0.104 RESID 17 (F): CA 61.559 61.559 61.750 -0.191 RESID 17 (F): CB 39.196 39.196 39.144 0.052 RESID 17 (F): H 8.639 8.639 9.292 -0.653 RESID 18 (K): N 116.861 116.861 117.570 -0.709 RESID 18 (K): HA 3.871 3.871 3.948 -0.077 RESID 18 (K): CA 59.238 59.238 58.770 0.468 RESID 18 (K): H 7.920 7.920 8.350 -0.430 RESID 19 (R): N 117.527 117.527 118.456 -0.929 RESID 19 (R): HA 4.068 4.068 4.259 -0.191 RESID 19 (R): CA 58.728 58.728 58.420 0.308 RESID 19 (R): H 7.617 7.617 8.031 -0.414 RESID 20 (I): N 117.280 117.280 118.347 -1.067 RESID 20 (I): HA 3.832 3.832 4.056 -0.224 RESID 20 (I): CA 51.075 51.075 64.197 -13.122 RESID 20 (I): H 7.847 7.847 8.424 -0.577 RESID 21 (V): N 114.417 114.417 121.696 -7.279 RESID 21 (V): HA 3.999 3.999 4.136 -0.137 RESID 21 (V): CA 62.883 62.883 60.145 2.738 RESID 21 (V): CB 31.795 31.795 30.502 1.293 RESID 21 (V): H 7.639 7.639 7.734 -0.095 RESID 22 (Q): N 120.385 120.385 123.109 -2.724 RESID 22 (Q): HA 4.225 4.225 4.176 0.049 RESID 22 (Q): CA 56.234 56.234 56.056 0.178 RESID 22 (Q): CB 28.944 28.944 27.212 1.732 RESID 22 (Q): H 7.663 7.663 7.862 -0.199 N HA C CA CB H RESID 3 (G): 0.606 ----- ----- -0.398 ----- 0.445 RESID 4 (D): -1.118 0.060 ----- 0.173 0.748 -0.562 RESID 5 (F): -1.014 0.150 ----- 0.127 0.659 -0.538 RESID 6 (F): 0.069 0.990 ----- -0.480 0.851 0.751 RESID 7 (R): 0.277 -0.017 ----- 0.228 0.564 0.080 RESID 8 (K): -1.032 -0.128 ----- ----- ----- 0.815 RESID 9 (S): -1.228 0.055 ----- ----- 0.214 -0.065 RESID 10 (K): 0.274 -0.200 ----- 0.585 ----- -0.865 RESID 11 (E): -0.430 0.020 ----- -0.199 -0.273 0.210 RESID 12 (K): -0.457 0.078 ----- -0.693 ----- 0.446 RESID 13 (I): -1.558 -0.195 ----- 0.081 0.489 -0.362 RESID 14 (G): -2.236 ----- ----- -0.006 ----- -0.205 RESID 15 (K): -1.322 0.032 ----- 0.234 ----- 0.204 RESID 16 (E): -1.286 0.418 ----- -1.464 -0.774 0.323 RESID 17 (F): -1.515 0.104 ----- -0.191 0.052 -0.653 RESID 18 (K): -0.709 -0.077 ----- 0.468 ----- -0.430 RESID 19 (R): -0.929 -0.191 ----- 0.308 ----- -0.414 RESID 20 (I): -1.067 -0.224 ----- -13.122 ----- -0.577 RESID 21 (V): -7.279 -0.137 ----- 2.738 1.293 -0.095 RESID 22 (Q): -2.724 0.049 ----- 0.178 1.732 -0.199 DATA CS_STAT_INFO N RMS: 2.022 ppm Count: 20 Average Difference: 1.234 +/- 1.644 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 23 Average Difference: -0.066 +/- 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: 3.194 ppm Count: 18 Average Difference: 0.635 +/- 3.221 ppm DATA CS_STAT_INFO CB RMS: 0.835 ppm Count: 11 Average Difference: -0.505 +/- 0.698 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 21 Average Difference: 0.037 +/- 0.516 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.241 -0.088 RESID 2 (L): H 9.421 9.421 8.486 0.935 RESID 3 (G): N 107.592 107.592 104.863 2.729 RESID 3 (G): CA 47.459 47.459 47.706 -0.247 RESID 3 (G): H 9.085 9.085 8.808 0.277 RESID 4 (D): N 121.275 121.275 122.490 -1.215 RESID 4 (D): HA 4.538 4.538 4.528 0.010 RESID 4 (D): CA 56.888 56.888 56.905 -0.017 RESID 4 (D): CB 41.014 41.014 40.816 0.198 RESID 4 (D): H 8.089 8.089 7.784 0.305 RESID 5 (F): N 120.407 120.407 121.708 -1.301 RESID 5 (F): HA 4.196 4.196 4.050 0.146 RESID 5 (F): CA 61.522 61.522 61.282 0.240 RESID 5 (F): CB 39.183 39.183 38.756 0.427 RESID 5 (F): H 8.188 8.188 8.461 -0.273 RESID 6 (F): N 119.753 119.753 118.878 0.875 RESID 6 (F): HA 4.101 4.101 3.782 0.319 RESID 6 (F): CA 61.059 61.059 61.682 -0.623 RESID 6 (F): CB 39.198 39.198 38.607 0.591 RESID 6 (F): H 8.623 8.623 8.218 0.405 RESID 7 (R): N 119.218 119.218 119.580 -0.362 RESID 7 (R): HA 3.834 3.834 3.899 -0.065 RESID 7 (R): CA 60.285 60.285 59.863 0.422 RESID 7 (R): CB 30.348 30.348 29.934 0.414 RESID 7 (R): H 8.209 8.209 8.133 0.076 RESID 8 (K): N 118.092 118.092 119.236 -1.144 RESID 8 (K): HA 4.118 4.118 4.066 0.052 RESID 8 (K): H 8.194 8.194 7.533 0.661 RESID 9 (S): N 115.745 115.745 116.477 -0.732 RESID 9 (S): HA 4.161 4.161 4.102 0.059 RESID 9 (S): CB 63.069 63.069 62.958 0.112 RESID 9 (S): H 7.930 7.930 7.445 0.485 RESID 10 (K): N 121.966 121.966 121.620 0.346 RESID 10 (K): HA 3.691 3.691 3.985 -0.294 RESID 10 (K): CA 60.507 60.507 59.259 1.248 RESID 10 (K): H 7.994 7.994 8.921 -0.927 RESID 11 (E): N 118.796 118.796 119.071 -0.275 RESID 11 (E): HA 4.039 4.039 3.931 0.108 RESID 11 (E): CA 59.253 59.253 60.097 -0.844 RESID 11 (E): CB 29.167 29.167 29.391 -0.224 RESID 11 (E): H 8.001 8.001 7.733 0.268 RESID 12 (K): N 119.513 119.513 119.244 0.269 RESID 12 (K): HA 4.114 4.114 4.022 0.092 RESID 12 (K): CA 58.776 58.776 59.495 -0.719 RESID 12 (K): H 7.873 7.873 7.387 0.486 RESID 13 (I): N 118.338 118.338 119.316 -0.978 RESID 13 (I): HA 3.682 3.682 3.799 -0.117 RESID 13 (I): CA 65.097 65.097 64.856 0.241 RESID 13 (I): CB 38.249 38.249 37.650 0.599 RESID 13 (I): H 8.331 8.331 8.059 0.272 RESID 14 (G): N 106.788 106.788 109.345 -2.557 RESID 14 (G): CA 47.615 47.615 47.698 -0.083 RESID 14 (G): H 8.393 8.393 8.902 -0.509 RESID 15 (K): N 120.539 120.539 122.407 -1.868 RESID 15 (K): HA 4.077 4.077 4.058 0.019 RESID 15 (K): CA 59.688 59.688 59.603 0.085 RESID 15 (K): H 7.893 7.893 7.898 -0.005 RESID 16 (E): N 118.979 118.979 119.929 -0.950 RESID 16 (E): HA 4.414 4.414 4.077 0.337 RESID 16 (E): CA 57.868 57.868 59.246 -1.378 RESID 16 (E): CB 28.991 28.991 29.394 -0.403 RESID 16 (E): H 8.017 8.017 7.686 0.331 RESID 17 (F): N 119.566 119.566 120.806 -1.240 RESID 17 (F): HA 4.166 4.166 4.112 0.054 RESID 17 (F): CA 61.559 61.559 60.652 0.907 RESID 17 (F): CB 39.196 39.196 39.202 -0.006 RESID 17 (F): H 8.639 8.639 9.146 -0.507 RESID 18 (K): N 116.861 116.861 119.140 -2.279 RESID 18 (K): HA 3.871 3.871 3.691 0.180 RESID 18 (K): CA 59.238 59.238 59.445 -0.207 RESID 18 (K): H 7.920 7.920 8.406 -0.486 RESID 19 (R): N 117.527 117.527 117.841 -0.314 RESID 19 (R): HA 4.068 4.068 4.028 0.040 RESID 19 (R): CA 58.728 58.728 58.474 0.254 RESID 19 (R): H 7.617 7.617 7.730 -0.113 RESID 20 (I): N 117.280 117.280 118.622 -1.342 RESID 20 (I): HA 3.832 3.832 3.971 -0.139 RESID 20 (I): CA 51.075 51.075 63.304 -12.229 RESID 20 (I): H 7.847 7.847 7.481 0.366 RESID 21 (V): N 114.417 114.417 119.604 -5.187 RESID 21 (V): HA 3.999 3.999 4.124 -0.125 RESID 21 (V): CA 62.883 62.883 61.489 1.394 RESID 21 (V): CB 31.795 31.795 31.964 -0.169 RESID 21 (V): H 7.639 7.639 7.300 0.339 RESID 22 (Q): N 120.385 120.385 118.517 1.868 RESID 22 (Q): HA 4.225 4.225 4.333 -0.108 RESID 22 (Q): CA 56.234 56.234 55.309 0.924 RESID 22 (Q): CB 28.944 28.944 29.259 -0.315 RESID 22 (Q): H 7.663 7.663 8.017 -0.354 N HA C CA CB H RESID 3 (G): 2.729 ----- ----- -0.247 ----- 0.277 RESID 4 (D): -1.215 0.010 ----- -0.017 0.198 0.305 RESID 5 (F): -1.301 0.146 ----- 0.240 0.427 -0.273 RESID 6 (F): 0.875 0.319 ----- -0.623 0.591 0.405 RESID 7 (R): -0.362 -0.065 ----- 0.422 0.414 0.076 RESID 8 (K): -1.144 0.052 ----- ----- ----- 0.661 RESID 9 (S): -0.732 0.059 ----- ----- 0.112 0.485 RESID 10 (K): 0.346 -0.294 ----- 1.248 ----- -0.927 RESID 11 (E): -0.275 0.108 ----- -0.844 -0.224 0.268 RESID 12 (K): 0.269 0.092 ----- -0.719 ----- 0.486 RESID 13 (I): -0.978 -0.117 ----- 0.241 0.599 0.272 RESID 14 (G): -2.557 ----- ----- -0.083 ----- -0.509 RESID 15 (K): -1.868 0.019 ----- 0.085 ----- -0.005 RESID 16 (E): -0.950 0.337 ----- -1.378 -0.403 0.331 RESID 17 (F): -1.240 0.054 ----- 0.907 -0.006 -0.507 RESID 18 (K): -2.279 0.180 ----- -0.207 ----- -0.486 RESID 19 (R): -0.314 0.040 ----- 0.254 ----- -0.113 RESID 20 (I): -1.342 -0.139 ----- -12.229 ----- 0.366 RESID 21 (V): -5.187 -0.125 ----- 1.394 -0.169 0.339 RESID 22 (Q): 1.868 -0.108 ----- 0.924 -0.315 -0.354 DATA CS_STAT_INFO N RMS: 1.796 ppm Count: 20 Average Difference: 0.783 +/- 1.659 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 23 Average Difference: -0.070 +/- 0.178 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: 2.970 ppm Count: 18 Average Difference: 0.591 +/- 2.995 ppm DATA CS_STAT_INFO CB RMS: 0.364 ppm Count: 11 Average Difference: -0.111 +/- 0.363 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 21 Average Difference: -0.097 +/- 0.461 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.240 -0.087 RESID 2 (L): H 9.421 9.421 8.605 0.816 RESID 3 (G): N 107.592 107.592 105.100 2.492 RESID 3 (G): CA 47.459 47.459 47.599 -0.140 RESID 3 (G): H 9.085 9.085 8.627 0.458 RESID 4 (D): N 121.275 121.275 122.164 -0.889 RESID 4 (D): HA 4.538 4.538 4.460 0.078 RESID 4 (D): CA 56.888 56.888 56.863 0.025 RESID 4 (D): CB 41.014 41.014 41.063 -0.049 RESID 4 (D): H 8.089 8.089 7.809 0.280 RESID 5 (F): N 120.407 120.407 120.743 -0.336 RESID 5 (F): HA 4.196 4.196 4.028 0.168 RESID 5 (F): CA 61.522 61.522 61.118 0.404 RESID 5 (F): CB 39.183 39.183 38.839 0.344 RESID 5 (F): H 8.188 8.188 8.644 -0.456 RESID 6 (F): N 119.753 119.753 117.987 1.766 RESID 6 (F): HA 4.101 4.101 3.639 0.462 RESID 6 (F): CA 61.059 61.059 62.334 -1.274 RESID 6 (F): CB 39.198 39.198 38.468 0.730 RESID 6 (F): H 8.623 8.623 8.012 0.611 RESID 7 (R): N 119.218 119.218 119.410 -0.192 RESID 7 (R): HA 3.834 3.834 3.889 -0.055 RESID 7 (R): CA 60.285 60.285 60.029 0.256 RESID 7 (R): CB 30.348 30.348 29.988 0.360 RESID 7 (R): H 8.209 8.209 7.856 0.353 RESID 8 (K): N 118.092 118.092 118.394 -0.302 RESID 8 (K): HA 4.118 4.118 4.069 0.049 RESID 8 (K): H 8.194 8.194 7.623 0.571 RESID 9 (S): N 115.745 115.745 117.367 -1.622 RESID 9 (S): HA 4.161 4.161 4.136 0.025 RESID 9 (S): CB 63.069 63.069 62.014 1.055 RESID 9 (S): H 7.930 7.930 7.904 0.026 RESID 10 (K): N 121.966 121.966 121.907 0.059 RESID 10 (K): HA 3.691 3.691 3.964 -0.273 RESID 10 (K): CA 60.507 60.507 59.564 0.943 RESID 10 (K): H 7.994 7.994 8.892 -0.898 RESID 11 (E): N 118.796 118.796 119.632 -0.836 RESID 11 (E): HA 4.039 4.039 4.115 -0.076 RESID 11 (E): CA 59.253 59.253 59.499 -0.247 RESID 11 (E): CB 29.167 29.167 29.305 -0.138 RESID 11 (E): H 8.001 8.001 7.811 0.190 RESID 12 (K): N 119.513 119.513 120.249 -0.736 RESID 12 (K): HA 4.114 4.114 4.003 0.111 RESID 12 (K): CA 58.776 58.776 59.524 -0.748 RESID 12 (K): H 7.873 7.873 7.540 0.333 RESID 13 (I): N 118.338 118.338 119.276 -0.938 RESID 13 (I): HA 3.682 3.682 3.807 -0.125 RESID 13 (I): CA 65.097 65.097 65.064 0.033 RESID 13 (I): CB 38.249 38.249 37.593 0.656 RESID 13 (I): H 8.331 8.331 8.897 -0.566 RESID 14 (G): N 106.788 106.788 108.827 -2.039 RESID 14 (G): CA 47.615 47.615 47.695 -0.080 RESID 14 (G): H 8.393 8.393 8.570 -0.177 RESID 15 (K): N 120.539 120.539 121.768 -1.229 RESID 15 (K): HA 4.077 4.077 4.197 -0.120 RESID 15 (K): CA 59.688 59.688 59.200 0.487 RESID 15 (K): H 7.893 7.893 7.727 0.166 RESID 16 (E): N 118.979 118.979 120.200 -1.221 RESID 16 (E): HA 4.414 4.414 4.138 0.276 RESID 16 (E): CA 57.868 57.868 59.183 -1.315 RESID 16 (E): CB 28.991 28.991 30.130 -1.139 RESID 16 (E): H 8.017 8.017 7.695 0.322 RESID 17 (F): N 119.566 119.566 119.494 0.072 RESID 17 (F): HA 4.166 4.166 4.380 -0.214 RESID 17 (F): CA 61.559 61.559 60.643 0.916 RESID 17 (F): CB 39.196 39.196 39.118 0.078 RESID 17 (F): H 8.639 8.639 9.279 -0.640 RESID 18 (K): N 116.861 116.861 120.179 -3.318 RESID 18 (K): HA 3.871 3.871 3.415 0.456 RESID 18 (K): CA 59.238 59.238 59.498 -0.261 RESID 18 (K): H 7.920 7.920 7.700 0.220 RESID 19 (R): N 117.527 117.527 117.900 -0.373 RESID 19 (R): HA 4.068 4.068 4.068 -0.000 RESID 19 (R): CA 58.728 58.728 58.620 0.108 RESID 19 (R): H 7.617 7.617 7.217 0.400 RESID 20 (I): N 117.280 117.280 119.446 -2.166 RESID 20 (I): HA 3.832 3.832 3.834 -0.002 RESID 20 (I): CA 51.075 51.075 64.207 -13.132 RESID 20 (I): H 7.847 7.847 7.830 0.017 RESID 21 (V): N 114.417 114.417 120.492 -6.075 RESID 21 (V): HA 3.999 3.999 4.007 -0.008 RESID 21 (V): CA 62.883 62.883 61.395 1.488 RESID 21 (V): CB 31.795 31.795 30.069 1.726 RESID 21 (V): H 7.639 7.639 7.350 0.289 RESID 22 (Q): N 120.385 120.385 126.236 -5.851 RESID 22 (Q): HA 4.225 4.225 4.325 -0.100 RESID 22 (Q): CA 56.234 56.234 54.850 1.384 RESID 22 (Q): CB 28.944 28.944 27.582 1.362 RESID 22 (Q): H 7.663 7.663 7.998 -0.335 N HA C CA CB H RESID 3 (G): 2.492 ----- ----- -0.140 ----- 0.458 RESID 4 (D): -0.889 0.078 ----- 0.025 -0.049 0.280 RESID 5 (F): -0.336 0.168 ----- 0.404 0.344 -0.456 RESID 6 (F): 1.766 0.462 ----- -1.274 0.730 0.611 RESID 7 (R): -0.192 -0.055 ----- 0.256 0.360 0.353 RESID 8 (K): -0.302 0.049 ----- ----- ----- 0.571 RESID 9 (S): -1.622 0.025 ----- ----- 1.055 0.026 RESID 10 (K): 0.059 -0.273 ----- 0.943 ----- -0.898 RESID 11 (E): -0.836 -0.076 ----- -0.247 -0.138 0.190 RESID 12 (K): -0.736 0.111 ----- -0.748 ----- 0.333 RESID 13 (I): -0.938 -0.125 ----- 0.033 0.656 -0.566 RESID 14 (G): -2.039 ----- ----- -0.080 ----- -0.177 RESID 15 (K): -1.229 -0.120 ----- 0.487 ----- 0.166 RESID 16 (E): -1.221 0.276 ----- -1.315 -1.139 0.322 RESID 17 (F): 0.072 -0.214 ----- 0.916 0.078 -0.640 RESID 18 (K): -3.318 0.456 ----- -0.261 ----- 0.220 RESID 19 (R): -0.373 -0.000 ----- 0.108 ----- 0.400 RESID 20 (I): -2.166 -0.002 ----- -13.132 ----- 0.017 RESID 21 (V): -6.075 -0.008 ----- 1.488 1.726 0.289 RESID 22 (Q): -5.851 -0.100 ----- 1.384 1.362 -0.335 DATA CS_STAT_INFO N RMS: 2.337 ppm Count: 20 Average Difference: 1.187 +/- 2.066 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 23 Average Difference: -0.071 +/- 0.204 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: 3.187 ppm Count: 18 Average Difference: 0.620 +/- 3.217 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 11 Average Difference: -0.453 +/- 0.789 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 21 Average Difference: -0.094 +/- 0.450 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.332 -0.179 RESID 2 (L): H 9.421 9.421 8.629 0.792 RESID 3 (G): N 107.592 107.592 105.096 2.496 RESID 3 (G): CA 47.459 47.459 47.727 -0.268 RESID 3 (G): H 9.085 9.085 8.808 0.277 RESID 4 (D): N 121.275 121.275 122.667 -1.392 RESID 4 (D): HA 4.538 4.538 4.492 0.046 RESID 4 (D): CA 56.888 56.888 57.835 -0.947 RESID 4 (D): CB 41.014 41.014 40.880 0.134 RESID 4 (D): H 8.089 8.089 7.733 0.356 RESID 5 (F): N 120.407 120.407 121.440 -1.033 RESID 5 (F): HA 4.196 4.196 4.098 0.098 RESID 5 (F): CA 61.522 61.522 61.182 0.340 RESID 5 (F): CB 39.183 39.183 38.965 0.218 RESID 5 (F): H 8.188 8.188 8.720 -0.532 RESID 6 (F): N 119.753 119.753 119.733 0.020 RESID 6 (F): HA 4.101 4.101 3.578 0.523 RESID 6 (F): CA 61.059 61.059 62.578 -1.519 RESID 6 (F): CB 39.198 39.198 38.425 0.773 RESID 6 (F): H 8.623 8.623 8.023 0.600 RESID 7 (R): N 119.218 119.218 118.740 0.478 RESID 7 (R): HA 3.834 3.834 3.847 -0.013 RESID 7 (R): CA 60.285 60.285 59.928 0.357 RESID 7 (R): CB 30.348 30.348 29.797 0.551 RESID 7 (R): H 8.209 8.209 7.946 0.263 RESID 8 (K): N 118.092 118.092 119.440 -1.348 RESID 8 (K): HA 4.118 4.118 4.239 -0.121 RESID 8 (K): H 8.194 8.194 7.755 0.439 RESID 9 (S): N 115.745 115.745 117.126 -1.381 RESID 9 (S): HA 4.161 4.161 3.998 0.163 RESID 9 (S): CB 63.069 63.069 62.509 0.560 RESID 9 (S): H 7.930 7.930 8.010 -0.080 RESID 10 (K): N 121.966 121.966 122.053 -0.087 RESID 10 (K): HA 3.691 3.691 3.869 -0.178 RESID 10 (K): CA 60.507 60.507 60.088 0.419 RESID 10 (K): H 7.994 7.994 8.827 -0.833 RESID 11 (E): N 118.796 118.796 119.282 -0.486 RESID 11 (E): HA 4.039 4.039 4.002 0.037 RESID 11 (E): CA 59.253 59.253 59.540 -0.287 RESID 11 (E): CB 29.167 29.167 29.483 -0.316 RESID 11 (E): H 8.001 8.001 7.773 0.228 RESID 12 (K): N 119.513 119.513 119.860 -0.347 RESID 12 (K): HA 4.114 4.114 4.028 0.086 RESID 12 (K): CA 58.776 58.776 59.479 -0.703 RESID 12 (K): H 7.873 7.873 7.456 0.417 RESID 13 (I): N 118.338 118.338 119.624 -1.286 RESID 13 (I): HA 3.682 3.682 3.947 -0.265 RESID 13 (I): CA 65.097 65.097 64.822 0.275 RESID 13 (I): CB 38.249 38.249 37.863 0.386 RESID 13 (I): H 8.331 8.331 8.902 -0.571 RESID 14 (G): N 106.788 106.788 109.132 -2.344 RESID 14 (G): CA 47.615 47.615 47.562 0.053 RESID 14 (G): H 8.393 8.393 8.745 -0.352 RESID 15 (K): N 120.539 120.539 121.697 -1.158 RESID 15 (K): HA 4.077 4.077 4.119 -0.042 RESID 15 (K): CA 59.688 59.688 59.342 0.346 RESID 15 (K): H 7.893 7.893 7.656 0.237 RESID 16 (E): N 118.979 118.979 120.615 -1.636 RESID 16 (E): HA 4.414 4.414 3.992 0.422 RESID 16 (E): CA 57.868 57.868 59.366 -1.498 RESID 16 (E): CB 28.991 28.991 29.711 -0.720 RESID 16 (E): H 8.017 8.017 7.745 0.272 RESID 17 (F): N 119.566 119.566 119.985 -0.419 RESID 17 (F): HA 4.166 4.166 4.137 0.029 RESID 17 (F): CA 61.559 61.559 61.670 -0.111 RESID 17 (F): CB 39.196 39.196 39.090 0.106 RESID 17 (F): H 8.639 8.639 9.375 -0.736 RESID 18 (K): N 116.861 116.861 118.186 -1.325 RESID 18 (K): HA 3.871 3.871 3.845 0.026 RESID 18 (K): CA 59.238 59.238 59.515 -0.277 RESID 18 (K): H 7.920 7.920 7.680 0.240 RESID 19 (R): N 117.527 117.527 117.822 -0.295 RESID 19 (R): HA 4.068 4.068 4.241 -0.173 RESID 19 (R): CA 58.728 58.728 58.477 0.251 RESID 19 (R): H 7.617 7.617 7.547 0.070 RESID 20 (I): N 117.280 117.280 121.443 -4.163 RESID 20 (I): HA 3.832 3.832 3.785 0.047 RESID 20 (I): CA 51.075 51.075 64.575 -13.500 RESID 20 (I): H 7.847 7.847 8.616 -0.769 RESID 21 (V): N 114.417 114.417 119.422 -5.005 RESID 21 (V): HA 3.999 3.999 3.970 0.029 RESID 21 (V): CA 62.883 62.883 61.064 1.819 RESID 21 (V): CB 31.795 31.795 31.286 0.509 RESID 21 (V): H 7.639 7.639 7.347 0.292 RESID 22 (Q): N 120.385 120.385 118.115 2.270 RESID 22 (Q): HA 4.225 4.225 3.829 0.396 RESID 22 (Q): CA 56.234 56.234 56.099 0.135 RESID 22 (Q): CB 28.944 28.944 26.224 2.720 RESID 22 (Q): H 7.663 7.663 7.715 -0.052 N HA C CA CB H RESID 3 (G): 2.496 ----- ----- -0.268 ----- 0.277 RESID 4 (D): -1.392 0.046 ----- -0.947 0.134 0.356 RESID 5 (F): -1.033 0.098 ----- 0.340 0.218 -0.532 RESID 6 (F): 0.020 0.523 ----- -1.519 0.773 0.600 RESID 7 (R): 0.478 -0.013 ----- 0.357 0.551 0.263 RESID 8 (K): -1.348 -0.121 ----- ----- ----- 0.439 RESID 9 (S): -1.381 0.163 ----- ----- 0.560 -0.080 RESID 10 (K): -0.087 -0.178 ----- 0.419 ----- -0.833 RESID 11 (E): -0.486 0.037 ----- -0.287 -0.316 0.228 RESID 12 (K): -0.347 0.086 ----- -0.703 ----- 0.417 RESID 13 (I): -1.286 -0.265 ----- 0.275 0.386 -0.571 RESID 14 (G): -2.344 ----- ----- 0.053 ----- -0.352 RESID 15 (K): -1.158 -0.042 ----- 0.346 ----- 0.237 RESID 16 (E): -1.636 0.422 ----- -1.498 -0.720 0.272 RESID 17 (F): -0.419 0.029 ----- -0.111 0.106 -0.736 RESID 18 (K): -1.325 0.026 ----- -0.277 ----- 0.240 RESID 19 (R): -0.295 -0.173 ----- 0.251 ----- 0.070 RESID 20 (I): -4.163 0.047 ----- -13.500 ----- -0.769 RESID 21 (V): -5.005 0.029 ----- 1.819 0.509 0.292 RESID 22 (Q): 2.270 0.396 ----- 0.135 2.720 -0.052 DATA CS_STAT_INFO N RMS: 1.927 ppm Count: 20 Average Difference: 0.922 +/- 1.736 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 23 Average Difference: -0.092 +/- 0.218 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: 3.270 ppm Count: 18 Average Difference: 0.840 +/- 3.252 ppm DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 11 Average Difference: -0.447 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 21 Average Difference: -0.027 +/- 0.475 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.108 0.045 RESID 2 (L): H 9.421 9.421 8.458 0.963 RESID 3 (G): N 107.592 107.592 105.125 2.467 RESID 3 (G): CA 47.459 47.459 47.581 -0.122 RESID 3 (G): H 9.085 9.085 8.645 0.440 RESID 4 (D): N 121.275 121.275 122.835 -1.560 RESID 4 (D): HA 4.538 4.538 4.425 0.113 RESID 4 (D): CA 56.888 56.888 57.306 -0.418 RESID 4 (D): CB 41.014 41.014 40.959 0.056 RESID 4 (D): H 8.089 8.089 7.856 0.233 RESID 5 (F): N 120.407 120.407 120.725 -0.318 RESID 5 (F): HA 4.196 4.196 4.091 0.105 RESID 5 (F): CA 61.522 61.522 61.125 0.397 RESID 5 (F): CB 39.183 39.183 38.612 0.571 RESID 5 (F): H 8.188 8.188 8.769 -0.581 RESID 6 (F): N 119.753 119.753 120.389 -0.636 RESID 6 (F): HA 4.101 4.101 3.316 0.785 RESID 6 (F): CA 61.059 61.059 61.020 0.039 RESID 6 (F): CB 39.198 39.198 38.263 0.935 RESID 6 (F): H 8.623 8.623 7.782 0.841 RESID 7 (R): N 119.218 119.218 118.242 0.976 RESID 7 (R): HA 3.834 3.834 3.860 -0.026 RESID 7 (R): CA 60.285 60.285 60.260 0.025 RESID 7 (R): CB 30.348 30.348 29.829 0.519 RESID 7 (R): H 8.209 8.209 8.481 -0.272 RESID 8 (K): N 118.092 118.092 118.674 -0.582 RESID 8 (K): HA 4.118 4.118 4.035 0.083 RESID 8 (K): H 8.194 8.194 7.468 0.726 RESID 9 (S): N 115.745 115.745 116.774 -1.029 RESID 9 (S): HA 4.161 4.161 4.116 0.045 RESID 9 (S): CB 63.069 63.069 62.309 0.760 RESID 9 (S): H 7.930 7.930 7.953 -0.023 RESID 10 (K): N 121.966 121.966 122.190 -0.224 RESID 10 (K): HA 3.691 3.691 3.909 -0.218 RESID 10 (K): CA 60.507 60.507 59.363 1.144 RESID 10 (K): H 7.994 7.994 8.836 -0.842 RESID 11 (E): N 118.796 118.796 119.462 -0.666 RESID 11 (E): HA 4.039 4.039 3.951 0.088 RESID 11 (E): CA 59.253 59.253 59.648 -0.396 RESID 11 (E): CB 29.167 29.167 29.492 -0.325 RESID 11 (E): H 8.001 8.001 7.770 0.231 RESID 12 (K): N 119.513 119.513 119.861 -0.348 RESID 12 (K): HA 4.114 4.114 4.030 0.084 RESID 12 (K): CA 58.776 58.776 59.418 -0.642 RESID 12 (K): H 7.873 7.873 7.444 0.429 RESID 13 (I): N 118.338 118.338 119.339 -1.001 RESID 13 (I): HA 3.682 3.682 3.936 -0.254 RESID 13 (I): CA 65.097 65.097 64.747 0.350 RESID 13 (I): CB 38.249 38.249 37.834 0.415 RESID 13 (I): H 8.331 8.331 8.657 -0.326 RESID 14 (G): N 106.788 106.788 109.405 -2.617 RESID 14 (G): CA 47.615 47.615 47.661 -0.046 RESID 14 (G): H 8.393 8.393 8.810 -0.417 RESID 15 (K): N 120.539 120.539 121.873 -1.334 RESID 15 (K): HA 4.077 4.077 4.090 -0.013 RESID 15 (K): CA 59.688 59.688 59.492 0.195 RESID 15 (K): H 7.893 7.893 7.705 0.188 RESID 16 (E): N 118.979 118.979 120.335 -1.356 RESID 16 (E): HA 4.414 4.414 4.022 0.392 RESID 16 (E): CA 57.868 57.868 59.310 -1.442 RESID 16 (E): CB 28.991 28.991 29.784 -0.793 RESID 16 (E): H 8.017 8.017 7.634 0.383 RESID 17 (F): N 119.566 119.566 120.934 -1.368 RESID 17 (F): HA 4.166 4.166 4.127 0.039 RESID 17 (F): CA 61.559 61.559 60.979 0.580 RESID 17 (F): CB 39.196 39.196 39.055 0.141 RESID 17 (F): H 8.639 8.639 9.236 -0.597 RESID 18 (K): N 116.861 116.861 119.189 -2.328 RESID 18 (K): HA 3.871 3.871 3.674 0.197 RESID 18 (K): CA 59.238 59.238 59.577 -0.339 RESID 18 (K): H 7.920 7.920 8.107 -0.187 RESID 19 (R): N 117.527 117.527 116.799 0.728 RESID 19 (R): HA 4.068 4.068 4.126 -0.058 RESID 19 (R): CA 58.728 58.728 58.309 0.420 RESID 19 (R): H 7.617 7.617 7.567 0.050 RESID 20 (I): N 117.280 117.280 120.090 -2.810 RESID 20 (I): HA 3.832 3.832 3.932 -0.100 RESID 20 (I): CA 51.075 51.075 63.654 -12.579 RESID 20 (I): H 7.847 7.847 7.964 -0.117 RESID 21 (V): N 114.417 114.417 119.403 -4.986 RESID 21 (V): HA 3.999 3.999 4.146 -0.147 RESID 21 (V): CA 62.883 62.883 60.286 2.596 RESID 21 (V): CB 31.795 31.795 31.378 0.417 RESID 21 (V): H 7.639 7.639 8.117 -0.478 RESID 22 (Q): N 120.385 120.385 125.554 -5.169 RESID 22 (Q): HA 4.225 4.225 4.133 0.092 RESID 22 (Q): CA 56.234 56.234 56.155 0.079 RESID 22 (Q): CB 28.944 28.944 27.319 1.625 RESID 22 (Q): H 7.663 7.663 8.358 -0.695 N HA C CA CB H RESID 3 (G): 2.467 ----- ----- -0.122 ----- 0.440 RESID 4 (D): -1.560 0.113 ----- -0.418 0.056 0.233 RESID 5 (F): -0.318 0.105 ----- 0.397 0.571 -0.581 RESID 6 (F): -0.636 0.785 ----- 0.039 0.935 0.841 RESID 7 (R): 0.976 -0.026 ----- 0.025 0.519 -0.272 RESID 8 (K): -0.582 0.083 ----- ----- ----- 0.726 RESID 9 (S): -1.029 0.045 ----- ----- 0.760 -0.023 RESID 10 (K): -0.224 -0.218 ----- 1.144 ----- -0.842 RESID 11 (E): -0.666 0.088 ----- -0.396 -0.325 0.231 RESID 12 (K): -0.348 0.084 ----- -0.642 ----- 0.429 RESID 13 (I): -1.001 -0.254 ----- 0.350 0.415 -0.326 RESID 14 (G): -2.617 ----- ----- -0.046 ----- -0.417 RESID 15 (K): -1.334 -0.013 ----- 0.195 ----- 0.188 RESID 16 (E): -1.356 0.392 ----- -1.442 -0.793 0.383 RESID 17 (F): -1.368 0.039 ----- 0.580 0.141 -0.597 RESID 18 (K): -2.328 0.197 ----- -0.339 ----- -0.187 RESID 19 (R): 0.728 -0.058 ----- 0.420 ----- 0.050 RESID 20 (I): -2.810 -0.100 ----- -12.579 ----- -0.117 RESID 21 (V): -4.986 -0.147 ----- 2.596 0.417 -0.478 RESID 22 (Q): -5.169 0.092 ----- 0.079 1.625 -0.695 DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 20 Average Difference: 1.208 +/- 1.800 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 23 Average Difference: -0.103 +/- 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: 3.074 ppm Count: 18 Average Difference: 0.564 +/- 3.109 ppm DATA CS_STAT_INFO CB RMS: 0.726 ppm Count: 11 Average Difference: -0.393 +/- 0.640 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 21 Average Difference: 0.002 +/- 0.517 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.004 0.149 RESID 2 (L): H 9.421 9.421 8.654 0.767 RESID 3 (G): N 107.592 107.592 104.769 2.823 RESID 3 (G): CA 47.459 47.459 47.644 -0.185 RESID 3 (G): H 9.085 9.085 8.652 0.433 RESID 4 (D): N 121.275 121.275 122.320 -1.045 RESID 4 (D): HA 4.538 4.538 4.314 0.224 RESID 4 (D): CA 56.888 56.888 56.642 0.246 RESID 4 (D): CB 41.014 41.014 40.307 0.707 RESID 4 (D): H 8.089 8.089 8.642 -0.553 RESID 5 (F): N 120.407 120.407 120.650 -0.243 RESID 5 (F): HA 4.196 4.196 4.062 0.134 RESID 5 (F): CA 61.522 61.522 61.082 0.440 RESID 5 (F): CB 39.183 39.183 38.797 0.386 RESID 5 (F): H 8.188 8.188 8.515 -0.327 RESID 6 (F): N 119.753 119.753 119.290 0.463 RESID 6 (F): HA 4.101 4.101 3.257 0.844 RESID 6 (F): CA 61.059 61.059 61.559 -0.500 RESID 6 (F): CB 39.198 39.198 38.302 0.896 RESID 6 (F): H 8.623 8.623 7.805 0.818 RESID 7 (R): N 119.218 119.218 118.664 0.554 RESID 7 (R): HA 3.834 3.834 3.880 -0.046 RESID 7 (R): CA 60.285 60.285 60.035 0.250 RESID 7 (R): CB 30.348 30.348 29.920 0.428 RESID 7 (R): H 8.209 8.209 8.331 -0.122 RESID 8 (K): N 118.092 118.092 119.243 -1.151 RESID 8 (K): HA 4.118 4.118 4.030 0.088 RESID 8 (K): H 8.194 8.194 7.587 0.607 RESID 9 (S): N 115.745 115.745 116.959 -1.214 RESID 9 (S): HA 4.161 4.161 4.125 0.036 RESID 9 (S): CB 63.069 63.069 62.611 0.459 RESID 9 (S): H 7.930 7.930 7.700 0.230 RESID 10 (K): N 121.966 121.966 121.768 0.198 RESID 10 (K): HA 3.691 3.691 3.925 -0.234 RESID 10 (K): CA 60.507 60.507 59.277 1.230 RESID 10 (K): H 7.994 7.994 8.776 -0.782 RESID 11 (E): N 118.796 118.796 119.312 -0.516 RESID 11 (E): HA 4.039 4.039 4.017 0.022 RESID 11 (E): CA 59.253 59.253 59.489 -0.236 RESID 11 (E): CB 29.167 29.167 29.290 -0.123 RESID 11 (E): H 8.001 8.001 7.782 0.219 RESID 12 (K): N 119.513 119.513 119.607 -0.094 RESID 12 (K): HA 4.114 4.114 3.981 0.133 RESID 12 (K): CA 58.776 58.776 59.511 -0.735 RESID 12 (K): H 7.873 7.873 7.507 0.366 RESID 13 (I): N 118.338 118.338 119.199 -0.861 RESID 13 (I): HA 3.682 3.682 3.896 -0.214 RESID 13 (I): CA 65.097 65.097 64.807 0.290 RESID 13 (I): CB 38.249 38.249 37.620 0.629 RESID 13 (I): H 8.331 8.331 8.638 -0.307 RESID 14 (G): N 106.788 106.788 108.561 -1.773 RESID 14 (G): CA 47.615 47.615 47.594 0.021 RESID 14 (G): H 8.393 8.393 8.602 -0.209 RESID 15 (K): N 120.539 120.539 121.497 -0.958 RESID 15 (K): HA 4.077 4.077 4.114 -0.037 RESID 15 (K): CA 59.688 59.688 59.335 0.353 RESID 15 (K): H 7.893 7.893 7.747 0.146 RESID 16 (E): N 118.979 118.979 120.387 -1.408 RESID 16 (E): HA 4.414 4.414 4.067 0.347 RESID 16 (E): CA 57.868 57.868 58.884 -1.016 RESID 16 (E): CB 28.991 28.991 29.754 -0.763 RESID 16 (E): H 8.017 8.017 7.629 0.388 RESID 17 (F): N 119.566 119.566 121.351 -1.785 RESID 17 (F): HA 4.166 4.166 4.078 0.088 RESID 17 (F): CA 61.559 61.559 61.496 0.063 RESID 17 (F): CB 39.196 39.196 39.081 0.115 RESID 17 (F): H 8.639 8.639 9.295 -0.656 RESID 18 (K): N 116.861 116.861 115.917 0.944 RESID 18 (K): HA 3.871 3.871 3.797 0.074 RESID 18 (K): CA 59.238 59.238 58.222 1.016 RESID 18 (K): H 7.920 7.920 7.980 -0.060 RESID 19 (R): N 117.527 117.527 117.396 0.131 RESID 19 (R): HA 4.068 4.068 4.258 -0.190 RESID 19 (R): CA 58.728 58.728 57.228 1.500 RESID 19 (R): H 7.617 7.617 8.112 -0.495 RESID 20 (I): N 117.280 117.280 114.970 2.310 RESID 20 (I): HA 3.832 3.832 4.220 -0.388 RESID 20 (I): CA 51.075 51.075 63.179 -12.104 RESID 20 (I): H 7.847 7.847 8.164 -0.317 RESID 21 (V): N 114.417 114.417 122.373 -7.956 RESID 21 (V): HA 3.999 3.999 3.990 0.009 RESID 21 (V): CA 62.883 62.883 60.893 1.990 RESID 21 (V): CB 31.795 31.795 29.809 1.986 RESID 21 (V): H 7.639 7.639 8.126 -0.487 RESID 22 (Q): N 120.385 120.385 121.303 -0.918 RESID 22 (Q): HA 4.225 4.225 3.929 0.296 RESID 22 (Q): CA 56.234 56.234 56.616 -0.382 RESID 22 (Q): CB 28.944 28.944 27.214 1.730 RESID 22 (Q): H 7.663 7.663 7.284 0.379 N HA C CA CB H RESID 3 (G): 2.823 ----- ----- -0.185 ----- 0.433 RESID 4 (D): -1.045 0.224 ----- 0.246 0.707 -0.553 RESID 5 (F): -0.243 0.134 ----- 0.440 0.386 -0.327 RESID 6 (F): 0.463 0.844 ----- -0.500 0.896 0.818 RESID 7 (R): 0.554 -0.046 ----- 0.250 0.428 -0.122 RESID 8 (K): -1.151 0.088 ----- ----- ----- 0.607 RESID 9 (S): -1.214 0.036 ----- ----- 0.459 0.230 RESID 10 (K): 0.198 -0.234 ----- 1.230 ----- -0.782 RESID 11 (E): -0.516 0.022 ----- -0.236 -0.123 0.219 RESID 12 (K): -0.094 0.133 ----- -0.735 ----- 0.366 RESID 13 (I): -0.861 -0.214 ----- 0.290 0.629 -0.307 RESID 14 (G): -1.773 ----- ----- 0.021 ----- -0.209 RESID 15 (K): -0.958 -0.037 ----- 0.353 ----- 0.146 RESID 16 (E): -1.408 0.347 ----- -1.016 -0.763 0.388 RESID 17 (F): -1.785 0.088 ----- 0.063 0.115 -0.656 RESID 18 (K): 0.944 0.074 ----- 1.016 ----- -0.060 RESID 19 (R): 0.131 -0.190 ----- 1.500 ----- -0.495 RESID 20 (I): 2.310 -0.388 ----- -12.104 ----- -0.317 RESID 21 (V): -7.956 0.009 ----- 1.990 1.986 -0.487 RESID 22 (Q): -0.918 0.296 ----- -0.382 1.730 0.379 DATA CS_STAT_INFO N RMS: 2.158 ppm Count: 20 Average Difference: 0.625 +/- 2.119 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 23 Average Difference: -0.099 +/- 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: 2.961 ppm Count: 18 Average Difference: 0.431 +/- 3.015 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 11 Average Difference: -0.586 +/- 0.775 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 21 Average Difference: -0.002 +/- 0.477 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.482 -0.329 RESID 2 (L): H 9.421 9.421 8.369 1.052 RESID 3 (G): N 107.592 107.592 106.526 1.066 RESID 3 (G): CA 47.459 47.459 47.890 -0.431 RESID 3 (G): H 9.085 9.085 8.713 0.372 RESID 4 (D): N 121.275 121.275 121.887 -0.612 RESID 4 (D): HA 4.538 4.538 4.456 0.082 RESID 4 (D): CA 56.888 56.888 57.048 -0.160 RESID 4 (D): CB 41.014 41.014 40.512 0.502 RESID 4 (D): H 8.089 8.089 8.005 0.084 RESID 5 (F): N 120.407 120.407 121.759 -1.352 RESID 5 (F): HA 4.196 4.196 4.105 0.091 RESID 5 (F): CA 61.522 61.522 61.456 0.066 RESID 5 (F): CB 39.183 39.183 38.876 0.307 RESID 5 (F): H 8.188 8.188 8.724 -0.536 RESID 6 (F): N 119.753 119.753 119.617 0.136 RESID 6 (F): HA 4.101 4.101 3.583 0.518 RESID 6 (F): CA 61.059 61.059 62.117 -1.058 RESID 6 (F): CB 39.198 39.198 38.583 0.615 RESID 6 (F): H 8.623 8.623 8.034 0.589 RESID 7 (R): N 119.218 119.218 119.323 -0.105 RESID 7 (R): HA 3.834 3.834 3.877 -0.043 RESID 7 (R): CA 60.285 60.285 59.648 0.637 RESID 7 (R): CB 30.348 30.348 29.649 0.699 RESID 7 (R): H 8.209 8.209 8.074 0.135 RESID 8 (K): N 118.092 118.092 119.075 -0.983 RESID 8 (K): HA 4.118 4.118 4.042 0.076 RESID 8 (K): H 8.194 8.194 7.595 0.599 RESID 9 (S): N 115.745 115.745 115.766 -0.021 RESID 9 (S): HA 4.161 4.161 4.025 0.136 RESID 9 (S): CB 63.069 63.069 62.477 0.591 RESID 9 (S): H 7.930 7.930 8.094 -0.164 RESID 10 (K): N 121.966 121.966 121.300 0.666 RESID 10 (K): HA 3.691 3.691 3.868 -0.177 RESID 10 (K): CA 60.507 60.507 59.985 0.522 RESID 10 (K): H 7.994 7.994 8.765 -0.771 RESID 11 (E): N 118.796 118.796 118.896 -0.100 RESID 11 (E): HA 4.039 4.039 4.001 0.038 RESID 11 (E): CA 59.253 59.253 59.216 0.037 RESID 11 (E): CB 29.167 29.167 29.466 -0.299 RESID 11 (E): H 8.001 8.001 7.725 0.276 RESID 12 (K): N 119.513 119.513 120.152 -0.639 RESID 12 (K): HA 4.114 4.114 4.020 0.094 RESID 12 (K): CA 58.776 58.776 59.090 -0.314 RESID 12 (K): H 7.873 7.873 7.515 0.358 RESID 13 (I): N 118.338 118.338 119.510 -1.172 RESID 13 (I): HA 3.682 3.682 3.895 -0.213 RESID 13 (I): CA 65.097 65.097 65.538 -0.441 RESID 13 (I): CB 38.249 38.249 37.795 0.454 RESID 13 (I): H 8.331 8.331 8.485 -0.154 RESID 14 (G): N 106.788 106.788 106.687 0.101 RESID 14 (G): CA 47.615 47.615 47.563 0.052 RESID 14 (G): H 8.393 8.393 8.244 0.149 RESID 15 (K): N 120.539 120.539 121.733 -1.194 RESID 15 (K): HA 4.077 4.077 4.124 -0.047 RESID 15 (K): CA 59.688 59.688 59.288 0.400 RESID 15 (K): H 7.893 7.893 7.398 0.495 RESID 16 (E): N 118.979 118.979 120.148 -1.169 RESID 16 (E): HA 4.414 4.414 4.040 0.374 RESID 16 (E): CA 57.868 57.868 59.089 -1.221 RESID 16 (E): CB 28.991 28.991 29.437 -0.446 RESID 16 (E): H 8.017 8.017 7.782 0.235 RESID 17 (F): N 119.566 119.566 121.952 -2.386 RESID 17 (F): HA 4.166 4.166 4.118 0.048 RESID 17 (F): CA 61.559 61.559 60.971 0.588 RESID 17 (F): CB 39.196 39.196 38.912 0.284 RESID 17 (F): H 8.639 8.639 9.302 -0.663 RESID 18 (K): N 116.861 116.861 118.469 -1.608 RESID 18 (K): HA 3.871 3.871 3.781 0.090 RESID 18 (K): CA 59.238 59.238 58.564 0.674 RESID 18 (K): H 7.920 7.920 7.856 0.064 RESID 19 (R): N 117.527 117.527 117.409 0.118 RESID 19 (R): HA 4.068 4.068 4.182 -0.114 RESID 19 (R): CA 58.728 58.728 58.086 0.642 RESID 19 (R): H 7.617 7.617 8.117 -0.500 RESID 20 (I): N 117.280 117.280 117.460 -0.180 RESID 20 (I): HA 3.832 3.832 4.047 -0.215 RESID 20 (I): CA 51.075 51.075 63.968 -12.893 RESID 20 (I): H 7.847 7.847 8.321 -0.474 RESID 21 (V): N 114.417 114.417 121.975 -7.558 RESID 21 (V): HA 3.999 3.999 3.998 0.001 RESID 21 (V): CA 62.883 62.883 60.618 2.265 RESID 21 (V): CB 31.795 31.795 30.848 0.947 RESID 21 (V): H 7.639 7.639 7.495 0.144 RESID 22 (Q): N 120.385 120.385 122.849 -2.464 RESID 22 (Q): HA 4.225 4.225 4.049 0.176 RESID 22 (Q): CA 56.234 56.234 56.755 -0.521 RESID 22 (Q): CB 28.944 28.944 27.091 1.853 RESID 22 (Q): H 7.663 7.663 7.746 -0.083 N HA C CA CB H RESID 3 (G): 1.066 ----- ----- -0.431 ----- 0.372 RESID 4 (D): -0.612 0.082 ----- -0.160 0.502 0.084 RESID 5 (F): -1.352 0.091 ----- 0.066 0.307 -0.536 RESID 6 (F): 0.136 0.518 ----- -1.058 0.615 0.589 RESID 7 (R): -0.105 -0.043 ----- 0.637 0.699 0.135 RESID 8 (K): -0.983 0.076 ----- ----- ----- 0.599 RESID 9 (S): -0.021 0.136 ----- ----- 0.591 -0.164 RESID 10 (K): 0.666 -0.177 ----- 0.522 ----- -0.771 RESID 11 (E): -0.100 0.038 ----- 0.037 -0.299 0.276 RESID 12 (K): -0.639 0.094 ----- -0.314 ----- 0.358 RESID 13 (I): -1.172 -0.213 ----- -0.441 0.454 -0.154 RESID 14 (G): 0.101 ----- ----- 0.052 ----- 0.149 RESID 15 (K): -1.194 -0.047 ----- 0.400 ----- 0.495 RESID 16 (E): -1.169 0.374 ----- -1.221 -0.446 0.235 RESID 17 (F): -2.386 0.048 ----- 0.588 0.284 -0.663 RESID 18 (K): -1.608 0.090 ----- 0.674 ----- 0.064 RESID 19 (R): 0.118 -0.114 ----- 0.642 ----- -0.500 RESID 20 (I): -0.180 -0.215 ----- -12.893 ----- -0.474 RESID 21 (V): -7.558 0.001 ----- 2.265 0.947 0.144 RESID 22 (Q): -2.464 0.176 ----- -0.521 1.853 -0.083 DATA CS_STAT_INFO N RMS: 2.011 ppm Count: 20 Average Difference: 0.973 +/- 1.806 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 23 Average Difference: -0.081 +/- 0.219 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: 3.134 ppm Count: 18 Average Difference: 0.620 +/- 3.161 ppm DATA CS_STAT_INFO CB RMS: 0.767 ppm Count: 11 Average Difference: -0.501 +/- 0.609 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 21 Average Difference: -0.057 +/- 0.464 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.097 0.056 RESID 2 (L): H 9.421 9.421 8.702 0.719 RESID 3 (G): N 107.592 107.592 104.986 2.606 RESID 3 (G): CA 47.459 47.459 47.708 -0.249 RESID 3 (G): H 9.085 9.085 8.613 0.472 RESID 4 (D): N 121.275 121.275 121.821 -0.546 RESID 4 (D): HA 4.538 4.538 4.428 0.110 RESID 4 (D): CA 56.888 56.888 56.522 0.366 RESID 4 (D): CB 41.014 41.014 40.278 0.736 RESID 4 (D): H 8.089 8.089 8.702 -0.613 RESID 5 (F): N 120.407 120.407 121.417 -1.010 RESID 5 (F): HA 4.196 4.196 4.054 0.142 RESID 5 (F): CA 61.522 61.522 61.291 0.231 RESID 5 (F): CB 39.183 39.183 38.770 0.413 RESID 5 (F): H 8.188 8.188 8.425 -0.237 RESID 6 (F): N 119.753 119.753 118.975 0.778 RESID 6 (F): HA 4.101 4.101 3.574 0.527 RESID 6 (F): CA 61.059 61.059 62.398 -1.339 RESID 6 (F): CB 39.198 39.198 38.461 0.737 RESID 6 (F): H 8.623 8.623 7.972 0.651 RESID 7 (R): N 119.218 119.218 119.027 0.191 RESID 7 (R): HA 3.834 3.834 3.871 -0.037 RESID 7 (R): CA 60.285 60.285 59.982 0.303 RESID 7 (R): CB 30.348 30.348 29.910 0.438 RESID 7 (R): H 8.209 8.209 7.940 0.269 RESID 8 (K): N 118.092 118.092 119.140 -1.048 RESID 8 (K): HA 4.118 4.118 4.027 0.091 RESID 8 (K): H 8.194 8.194 7.567 0.627 RESID 9 (S): N 115.745 115.745 116.612 -0.867 RESID 9 (S): HA 4.161 4.161 4.059 0.102 RESID 9 (S): CB 63.069 63.069 62.785 0.284 RESID 9 (S): H 7.930 7.930 7.884 0.046 RESID 10 (K): N 121.966 121.966 121.474 0.492 RESID 10 (K): HA 3.691 3.691 3.945 -0.254 RESID 10 (K): CA 60.507 60.507 59.904 0.603 RESID 10 (K): H 7.994 7.994 8.884 -0.890 RESID 11 (E): N 118.796 118.796 118.941 -0.145 RESID 11 (E): HA 4.039 4.039 4.045 -0.006 RESID 11 (E): CA 59.253 59.253 59.662 -0.409 RESID 11 (E): CB 29.167 29.167 29.317 -0.150 RESID 11 (E): H 8.001 8.001 7.708 0.293 RESID 12 (K): N 119.513 119.513 119.661 -0.148 RESID 12 (K): HA 4.114 4.114 4.037 0.077 RESID 12 (K): CA 58.776 58.776 59.308 -0.532 RESID 12 (K): H 7.873 7.873 7.353 0.520 RESID 13 (I): N 118.338 118.338 119.691 -1.353 RESID 13 (I): HA 3.682 3.682 3.881 -0.199 RESID 13 (I): CA 65.097 65.097 64.933 0.164 RESID 13 (I): CB 38.249 38.249 37.694 0.555 RESID 13 (I): H 8.331 8.331 8.521 -0.190 RESID 14 (G): N 106.788 106.788 109.215 -2.427 RESID 14 (G): CA 47.615 47.615 47.559 0.056 RESID 14 (G): H 8.393 8.393 8.384 0.009 RESID 15 (K): N 120.539 120.539 121.861 -1.322 RESID 15 (K): HA 4.077 4.077 4.058 0.019 RESID 15 (K): CA 59.688 59.688 59.556 0.132 RESID 15 (K): H 7.893 7.893 7.685 0.208 RESID 16 (E): N 118.979 118.979 120.241 -1.262 RESID 16 (E): HA 4.414 4.414 4.016 0.398 RESID 16 (E): CA 57.868 57.868 59.328 -1.460 RESID 16 (E): CB 28.991 28.991 29.739 -0.748 RESID 16 (E): H 8.017 8.017 7.730 0.287 RESID 17 (F): N 119.566 119.566 120.419 -0.853 RESID 17 (F): HA 4.166 4.166 4.146 0.020 RESID 17 (F): CA 61.559 61.559 61.340 0.219 RESID 17 (F): CB 39.196 39.196 39.230 -0.034 RESID 17 (F): H 8.639 8.639 9.288 -0.649 RESID 18 (K): N 116.861 116.861 120.093 -3.232 RESID 18 (K): HA 3.871 3.871 4.011 -0.140 RESID 18 (K): CA 59.238 59.238 59.158 0.080 RESID 18 (K): H 7.920 7.920 7.988 -0.068 RESID 19 (R): N 117.527 117.527 119.422 -1.895 RESID 19 (R): HA 4.068 4.068 4.018 0.050 RESID 19 (R): CA 58.728 58.728 58.818 -0.090 RESID 19 (R): H 7.617 7.617 7.834 -0.217 RESID 20 (I): N 117.280 117.280 119.589 -2.309 RESID 20 (I): HA 3.832 3.832 3.829 0.003 RESID 20 (I): CA 51.075 51.075 64.091 -13.017 RESID 20 (I): H 7.847 7.847 8.363 -0.516 RESID 21 (V): N 114.417 114.417 120.726 -6.309 RESID 21 (V): HA 3.999 3.999 3.955 0.044 RESID 21 (V): CA 62.883 62.883 60.677 2.206 RESID 21 (V): CB 31.795 31.795 29.382 2.413 RESID 21 (V): H 7.639 7.639 7.253 0.386 RESID 22 (Q): N 120.385 120.385 122.963 -2.578 RESID 22 (Q): HA 4.225 4.225 3.936 0.289 RESID 22 (Q): CA 56.234 56.234 56.136 0.098 RESID 22 (Q): CB 28.944 28.944 27.407 1.537 RESID 22 (Q): H 7.663 7.663 7.759 -0.096 N HA C CA CB H RESID 3 (G): 2.606 ----- ----- -0.249 ----- 0.472 RESID 4 (D): -0.546 0.110 ----- 0.366 0.736 -0.613 RESID 5 (F): -1.010 0.142 ----- 0.231 0.413 -0.237 RESID 6 (F): 0.778 0.527 ----- -1.339 0.737 0.651 RESID 7 (R): 0.191 -0.037 ----- 0.303 0.438 0.269 RESID 8 (K): -1.048 0.091 ----- ----- ----- 0.627 RESID 9 (S): -0.867 0.102 ----- ----- 0.284 0.046 RESID 10 (K): 0.492 -0.254 ----- 0.603 ----- -0.890 RESID 11 (E): -0.145 -0.006 ----- -0.409 -0.150 0.293 RESID 12 (K): -0.148 0.077 ----- -0.532 ----- 0.520 RESID 13 (I): -1.353 -0.199 ----- 0.164 0.555 -0.190 RESID 14 (G): -2.427 ----- ----- 0.056 ----- 0.009 RESID 15 (K): -1.322 0.019 ----- 0.132 ----- 0.208 RESID 16 (E): -1.262 0.398 ----- -1.460 -0.748 0.287 RESID 17 (F): -0.853 0.020 ----- 0.219 -0.034 -0.649 RESID 18 (K): -3.232 -0.140 ----- 0.080 ----- -0.068 RESID 19 (R): -1.895 0.050 ----- -0.090 ----- -0.217 RESID 20 (I): -2.309 0.003 ----- -13.017 ----- -0.516 RESID 21 (V): -6.309 0.044 ----- 2.206 2.413 0.386 RESID 22 (Q): -2.578 0.289 ----- 0.098 1.537 -0.096 DATA CS_STAT_INFO N RMS: 2.103 ppm Count: 20 Average Difference: 1.162 +/- 1.799 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 23 Average Difference: -0.111 +/- 0.198 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: 3.158 ppm Count: 18 Average Difference: 0.702 +/- 3.168 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 11 Average Difference: -0.562 +/- 0.844 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 21 Average Difference: -0.048 +/- 0.459 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.288 -0.135 RESID 2 (L): H 9.421 9.421 8.633 0.788 RESID 3 (G): N 107.592 107.592 105.350 2.242 RESID 3 (G): CA 47.459 47.459 47.676 -0.217 RESID 3 (G): H 9.085 9.085 8.634 0.451 RESID 4 (D): N 121.275 121.275 122.395 -1.120 RESID 4 (D): HA 4.538 4.538 4.482 0.056 RESID 4 (D): CA 56.888 56.888 56.175 0.714 RESID 4 (D): CB 41.014 41.014 40.834 0.180 RESID 4 (D): H 8.089 8.089 7.736 0.353 RESID 5 (F): N 120.407 120.407 121.288 -0.881 RESID 5 (F): HA 4.196 4.196 4.049 0.147 RESID 5 (F): CA 61.522 61.522 61.274 0.248 RESID 5 (F): CB 39.183 39.183 38.605 0.578 RESID 5 (F): H 8.188 8.188 8.547 -0.359 RESID 6 (F): N 119.753 119.753 119.193 0.560 RESID 6 (F): HA 4.101 4.101 3.577 0.524 RESID 6 (F): CA 61.059 61.059 61.993 -0.934 RESID 6 (F): CB 39.198 39.198 38.477 0.721 RESID 6 (F): H 8.623 8.623 8.071 0.552 RESID 7 (R): N 119.218 119.218 120.130 -0.912 RESID 7 (R): HA 3.834 3.834 3.866 -0.032 RESID 7 (R): CA 60.285 60.285 59.731 0.554 RESID 7 (R): CB 30.348 30.348 29.658 0.690 RESID 7 (R): H 8.209 8.209 7.940 0.269 RESID 8 (K): N 118.092 118.092 119.801 -1.709 RESID 8 (K): HA 4.118 4.118 4.370 -0.252 RESID 8 (K): H 8.194 8.194 7.605 0.589 RESID 9 (S): N 115.745 115.745 116.628 -0.883 RESID 9 (S): HA 4.161 4.161 4.021 0.140 RESID 9 (S): CB 63.069 63.069 62.621 0.448 RESID 9 (S): H 7.930 7.930 7.947 -0.017 RESID 10 (K): N 121.966 121.966 121.800 0.166 RESID 10 (K): HA 3.691 3.691 3.883 -0.192 RESID 10 (K): CA 60.507 60.507 59.919 0.588 RESID 10 (K): H 7.994 7.994 8.893 -0.899 RESID 11 (E): N 118.796 118.796 119.307 -0.511 RESID 11 (E): HA 4.039 4.039 3.969 0.070 RESID 11 (E): CA 59.253 59.253 59.536 -0.283 RESID 11 (E): CB 29.167 29.167 29.399 -0.233 RESID 11 (E): H 8.001 8.001 7.709 0.292 RESID 12 (K): N 119.513 119.513 119.215 0.298 RESID 12 (K): HA 4.114 4.114 4.024 0.090 RESID 12 (K): CA 58.776 58.776 59.038 -0.263 RESID 12 (K): H 7.873 7.873 7.435 0.438 RESID 13 (I): N 118.338 118.338 119.285 -0.947 RESID 13 (I): HA 3.682 3.682 3.830 -0.148 RESID 13 (I): CA 65.097 65.097 65.051 0.046 RESID 13 (I): CB 38.249 38.249 37.491 0.758 RESID 13 (I): H 8.331 8.331 8.694 -0.363 RESID 14 (G): N 106.788 106.788 109.263 -2.475 RESID 14 (G): CA 47.615 47.615 47.647 -0.032 RESID 14 (G): H 8.393 8.393 8.593 -0.200 RESID 15 (K): N 120.539 120.539 121.909 -1.370 RESID 15 (K): HA 4.077 4.077 4.001 0.076 RESID 15 (K): CA 59.688 59.688 58.943 0.745 RESID 15 (K): H 7.893 7.893 7.670 0.223 RESID 16 (E): N 118.979 118.979 119.225 -0.246 RESID 16 (E): HA 4.414 4.414 4.137 0.277 RESID 16 (E): CA 57.868 57.868 59.033 -1.165 RESID 16 (E): CB 28.991 28.991 29.442 -0.452 RESID 16 (E): H 8.017 8.017 7.715 0.302 RESID 17 (F): N 119.566 119.566 120.104 -0.538 RESID 17 (F): HA 4.166 4.166 4.346 -0.180 RESID 17 (F): CA 61.559 61.559 59.329 2.230 RESID 17 (F): CB 39.196 39.196 39.090 0.105 RESID 17 (F): H 8.639 8.639 9.168 -0.529 RESID 18 (K): N 116.861 116.861 120.129 -3.268 RESID 18 (K): HA 3.871 3.871 3.710 0.161 RESID 18 (K): CA 59.238 59.238 58.711 0.527 RESID 18 (K): H 7.920 7.920 8.688 -0.768 RESID 19 (R): N 117.527 117.527 117.049 0.478 RESID 19 (R): HA 4.068 4.068 4.256 -0.188 RESID 19 (R): CA 58.728 58.728 58.044 0.684 RESID 19 (R): H 7.617 7.617 7.607 0.010 RESID 20 (I): N 117.280 117.280 116.088 1.192 RESID 20 (I): HA 3.832 3.832 4.184 -0.352 RESID 20 (I): CA 51.075 51.075 63.531 -12.456 RESID 20 (I): H 7.847 7.847 7.586 0.261 RESID 21 (V): N 114.417 114.417 120.571 -6.154 RESID 21 (V): HA 3.999 3.999 3.946 0.053 RESID 21 (V): CA 62.883 62.883 61.495 1.387 RESID 21 (V): CB 31.795 31.795 31.072 0.723 RESID 21 (V): H 7.639 7.639 7.456 0.183 RESID 22 (Q): N 120.385 120.385 120.949 -0.564 RESID 22 (Q): HA 4.225 4.225 3.955 0.270 RESID 22 (Q): CA 56.234 56.234 56.829 -0.595 RESID 22 (Q): CB 28.944 28.944 26.925 2.019 RESID 22 (Q): H 7.663 7.663 7.836 -0.173 N HA C CA CB H RESID 3 (G): 2.242 ----- ----- -0.217 ----- 0.451 RESID 4 (D): -1.120 0.056 ----- 0.714 0.180 0.353 RESID 5 (F): -0.881 0.147 ----- 0.248 0.578 -0.359 RESID 6 (F): 0.560 0.524 ----- -0.934 0.721 0.552 RESID 7 (R): -0.912 -0.032 ----- 0.554 0.690 0.269 RESID 8 (K): -1.709 -0.252 ----- ----- ----- 0.589 RESID 9 (S): -0.883 0.140 ----- ----- 0.448 -0.017 RESID 10 (K): 0.166 -0.192 ----- 0.588 ----- -0.899 RESID 11 (E): -0.511 0.070 ----- -0.283 -0.233 0.292 RESID 12 (K): 0.298 0.090 ----- -0.263 ----- 0.438 RESID 13 (I): -0.947 -0.148 ----- 0.046 0.758 -0.363 RESID 14 (G): -2.475 ----- ----- -0.032 ----- -0.200 RESID 15 (K): -1.370 0.076 ----- 0.745 ----- 0.223 RESID 16 (E): -0.246 0.277 ----- -1.165 -0.452 0.302 RESID 17 (F): -0.538 -0.180 ----- 2.230 0.105 -0.529 RESID 18 (K): -3.268 0.161 ----- 0.527 ----- -0.768 RESID 19 (R): 0.478 -0.188 ----- 0.684 ----- 0.010 RESID 20 (I): 1.192 -0.352 ----- -12.456 ----- 0.261 RESID 21 (V): -6.154 0.053 ----- 1.387 0.723 0.183 RESID 22 (Q): -0.564 0.270 ----- -0.595 2.019 -0.173 DATA CS_STAT_INFO N RMS: 1.898 ppm Count: 20 Average Difference: 0.832 +/- 1.750 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 23 Average Difference: -0.067 +/- 0.226 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: 3.049 ppm Count: 18 Average Difference: 0.457 +/- 3.102 ppm DATA CS_STAT_INFO CB RMS: 0.798 ppm Count: 11 Average Difference: -0.504 +/- 0.649 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 21 Average Difference: -0.067 +/- 0.453 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.153 4.153 4.787 -0.634 RESID 2 (L): H 9.421 9.421 8.172 1.249 RESID 3 (G): N 107.592 107.592 107.784 -0.192 RESID 3 (G): CA 47.459 47.459 47.738 -0.279 RESID 3 (G): H 9.085 9.085 8.666 0.419 RESID 4 (D): N 121.275 121.275 121.573 -0.298 RESID 4 (D): HA 4.538 4.538 4.482 0.056 RESID 4 (D): CA 56.888 56.888 56.416 0.472 RESID 4 (D): CB 41.014 41.014 39.938 1.076 RESID 4 (D): H 8.089 8.089 8.709 -0.620 RESID 5 (F): N 120.407 120.407 121.549 -1.142 RESID 5 (F): HA 4.196 4.196 4.055 0.141 RESID 5 (F): CA 61.522 61.522 61.237 0.285 RESID 5 (F): CB 39.183 39.183 38.802 0.381 RESID 5 (F): H 8.188 8.188 8.486 -0.298 RESID 6 (F): N 119.753 119.753 119.002 0.751 RESID 6 (F): HA 4.101 4.101 3.688 0.413 RESID 6 (F): CA 61.059 61.059 61.841 -0.782 RESID 6 (F): CB 39.198 39.198 38.553 0.645 RESID 6 (F): H 8.623 8.623 8.070 0.553 RESID 7 (R): N 119.218 119.218 120.217 -0.999 RESID 7 (R): HA 3.834 3.834 3.857 -0.023 RESID 7 (R): CA 60.285 60.285 60.035 0.250 RESID 7 (R): CB 30.348 30.348 29.837 0.511 RESID 7 (R): H 8.209 8.209 8.056 0.153 RESID 8 (K): N 118.092 118.092 118.677 -0.585 RESID 8 (K): HA 4.118 4.118 4.178 -0.060 RESID 8 (K): H 8.194 8.194 7.682 0.512 RESID 9 (S): N 115.745 115.745 115.319 0.426 RESID 9 (S): HA 4.161 4.161 4.056 0.105 RESID 9 (S): CB 63.069 63.069 62.300 0.769 RESID 9 (S): H 7.930 7.930 7.764 0.166 RESID 10 (K): N 121.966 121.966 121.310 0.656 RESID 10 (K): HA 3.691 3.691 3.896 -0.205 RESID 10 (K): CA 60.507 60.507 60.006 0.501 RESID 10 (K): H 7.994 7.994 8.872 -0.878 RESID 11 (E): N 118.796 118.796 119.286 -0.490 RESID 11 (E): HA 4.039 4.039 3.993 0.046 RESID 11 (E): CA 59.253 59.253 59.515 -0.262 RESID 11 (E): CB 29.167 29.167 29.386 -0.219 RESID 11 (E): H 8.001 8.001 7.765 0.236 RESID 12 (K): N 119.513 119.513 119.952 -0.439 RESID 12 (K): HA 4.114 4.114 3.995 0.119 RESID 12 (K): CA 58.776 58.776 59.412 -0.636 RESID 12 (K): H 7.873 7.873 7.377 0.496 RESID 13 (I): N 118.338 118.338 119.149 -0.811 RESID 13 (I): HA 3.682 3.682 3.915 -0.233 RESID 13 (I): CA 65.097 65.097 64.782 0.315 RESID 13 (I): CB 38.249 38.249 37.798 0.451 RESID 13 (I): H 8.331 8.331 8.572 -0.241 RESID 14 (G): N 106.788 106.788 109.118 -2.330 RESID 14 (G): CA 47.615 47.615 47.610 0.005 RESID 14 (G): H 8.393 8.393 8.604 -0.211 RESID 15 (K): N 120.539 120.539 121.812 -1.273 RESID 15 (K): HA 4.077 4.077 4.092 -0.015 RESID 15 (K): CA 59.688 59.688 59.470 0.218 RESID 15 (K): H 7.893 7.893 7.678 0.214 RESID 16 (E): N 118.979 118.979 120.398 -1.419 RESID 16 (E): HA 4.414 4.414 4.022 0.392 RESID 16 (E): CA 57.868 57.868 59.252 -1.384 RESID 16 (E): CB 28.991 28.991 29.771 -0.780 RESID 16 (E): H 8.017 8.017 7.644 0.373 RESID 17 (F): N 119.566 119.566 120.793 -1.227 RESID 17 (F): HA 4.166 4.166 4.118 0.048 RESID 17 (F): CA 61.559 61.559 61.137 0.422 RESID 17 (F): CB 39.196 39.196 39.053 0.143 RESID 17 (F): H 8.639 8.639 9.323 -0.684 RESID 18 (K): N 116.861 116.861 118.813 -1.952 RESID 18 (K): HA 3.871 3.871 3.690 0.181 RESID 18 (K): CA 59.238 59.238 59.828 -0.590 RESID 18 (K): H 7.920 7.920 7.923 -0.003 RESID 19 (R): N 117.527 117.527 117.161 0.366 RESID 19 (R): HA 4.068 4.068 4.145 -0.077 RESID 19 (R): CA 58.728 58.728 58.361 0.367 RESID 19 (R): H 7.617 7.617 7.467 0.150 RESID 20 (I): N 117.280 117.280 120.387 -3.107 RESID 20 (I): HA 3.832 3.832 3.945 -0.113 RESID 20 (I): CA 51.075 51.075 63.541 -12.466 RESID 20 (I): H 7.847 7.847 8.228 -0.381 RESID 21 (V): N 114.417 114.417 121.394 -6.977 RESID 21 (V): HA 3.999 3.999 4.013 -0.014 RESID 21 (V): CA 62.883 62.883 60.065 2.818 RESID 21 (V): CB 31.795 31.795 29.302 2.493 RESID 21 (V): H 7.639 7.639 8.205 -0.566 RESID 22 (Q): N 120.385 120.385 122.912 -2.527 RESID 22 (Q): HA 4.225 4.225 4.112 0.113 RESID 22 (Q): CA 56.234 56.234 56.287 -0.053 RESID 22 (Q): CB 28.944 28.944 26.694 2.250 RESID 22 (Q): H 7.663 7.663 7.881 -0.218 N HA C CA CB H RESID 3 (G): -0.192 ----- ----- -0.279 ----- 0.419 RESID 4 (D): -0.298 0.056 ----- 0.472 1.076 -0.620 RESID 5 (F): -1.142 0.141 ----- 0.285 0.381 -0.298 RESID 6 (F): 0.751 0.413 ----- -0.782 0.645 0.553 RESID 7 (R): -0.999 -0.023 ----- 0.250 0.511 0.153 RESID 8 (K): -0.585 -0.060 ----- ----- ----- 0.512 RESID 9 (S): 0.426 0.105 ----- ----- 0.769 0.166 RESID 10 (K): 0.656 -0.205 ----- 0.501 ----- -0.878 RESID 11 (E): -0.490 0.046 ----- -0.262 -0.219 0.236 RESID 12 (K): -0.439 0.119 ----- -0.636 ----- 0.496 RESID 13 (I): -0.811 -0.233 ----- 0.315 0.451 -0.241 RESID 14 (G): -2.330 ----- ----- 0.005 ----- -0.211 RESID 15 (K): -1.273 -0.015 ----- 0.218 ----- 0.214 RESID 16 (E): -1.419 0.392 ----- -1.384 -0.780 0.373 RESID 17 (F): -1.227 0.048 ----- 0.422 0.143 -0.684 RESID 18 (K): -1.952 0.181 ----- -0.590 ----- -0.003 RESID 19 (R): 0.366 -0.077 ----- 0.367 ----- 0.150 RESID 20 (I): -3.107 -0.113 ----- -12.466 ----- -0.381 RESID 21 (V): -6.977 -0.014 ----- 2.818 2.493 -0.566 RESID 22 (Q): -2.527 0.113 ----- -0.053 2.250 -0.218 DATA CS_STAT_INFO N RMS: 2.053 ppm Count: 20 Average Difference: 1.178 +/- 1.724 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 23 Average Difference: -0.053 +/- 0.229 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: 3.054 ppm Count: 18 Average Difference: 0.600 +/- 3.081 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 11 Average Difference: -0.702 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 21 Average Difference: -0.020 +/- 0.509 ppm