For BMRB entry 25332: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.930 4.930 4.653 0.277 RESID 2 (Q): H 9.375 9.375 8.687 0.688 RESID 3 (S): HA 4.472 4.472 4.488 -0.016 RESID 3 (S): H 9.226 9.226 8.657 0.569 RESID 4 (H): HA 3.955 3.955 4.145 -0.190 RESID 4 (H): H 8.945 8.945 8.481 0.464 RESID 5 (Y): HA 4.023 4.023 4.122 -0.099 RESID 5 (Y): H 9.455 9.455 9.212 0.243 RESID 6 (G): H 8.762 8.762 7.918 0.844 RESID 7 (Q): HA 4.305 4.305 4.444 -0.139 RESID 7 (Q): H 8.635 8.635 8.501 0.134 RESID 8 (C): HA 5.254 5.254 5.293 -0.039 RESID 8 (C): H 8.014 8.014 8.291 -0.277 RESID 9 (G): H 6.673 6.673 7.348 -0.675 RESID 10 (G): H 8.677 8.677 8.026 0.651 RESID 11 (I): HA 3.772 3.772 3.912 -0.140 RESID 11 (I): H 8.319 8.319 8.160 0.159 RESID 12 (G): H 9.094 9.094 8.355 0.739 RESID 13 (Y): HA 4.567 4.567 4.697 -0.130 RESID 13 (Y): H 7.953 7.953 7.865 0.088 RESID 14 (S): HA 4.677 4.677 4.445 0.232 RESID 14 (S): H 8.397 8.397 7.769 0.628 RESID 15 (G): H 5.226 5.226 6.861 -1.635 RESID 16 (P): HA 4.455 4.455 4.361 0.094 RESID 17 (T): HA 4.683 4.683 4.717 -0.034 RESID 17 (T): H 8.243 8.243 8.332 -0.089 RESID 18 (V): HA 4.069 4.069 4.188 -0.119 RESID 18 (V): H 7.449 7.449 7.306 0.143 RESID 19 (C): HA 4.405 4.405 4.666 -0.261 RESID 19 (C): H 8.732 8.732 8.711 0.021 RESID 20 (A): HA 4.367 4.367 4.083 0.284 RESID 20 (A): H 7.502 7.502 8.303 -0.801 RESID 21 (S): HA 4.182 4.182 4.215 -0.033 RESID 21 (S): H 8.718 8.718 8.687 0.031 RESID 22 (G): H 8.904 8.904 8.333 0.571 RESID 23 (T): HA 4.669 4.669 4.455 0.214 RESID 23 (T): H 8.194 8.194 7.566 0.628 RESID 24 (T): HA 4.507 4.507 4.563 -0.056 RESID 24 (T): H 9.378 9.378 8.492 0.886 RESID 25 (C): HA 4.612 4.612 4.648 -0.036 RESID 25 (C): H 8.874 8.874 8.909 -0.035 RESID 26 (Q): HA 4.584 4.584 4.679 -0.095 RESID 26 (Q): H 9.023 9.023 9.136 -0.113 RESID 27 (V): HA 4.081 4.081 3.973 0.108 RESID 27 (V): H 8.679 8.679 8.562 0.117 RESID 28 (L): HA 4.729 4.729 4.553 0.176 RESID 28 (L): H 8.651 8.651 8.437 0.214 RESID 29 (N): HA 4.919 4.919 5.036 -0.117 RESID 29 (N): H 8.627 8.627 7.837 0.790 RESID 30 (P): HA 4.207 4.207 4.499 -0.292 RESID 31 (Y): HA 4.389 4.389 4.654 -0.265 RESID 31 (Y): H 8.704 8.704 7.671 1.033 RESID 32 (Y): HA 4.600 4.600 4.783 -0.183 RESID 32 (Y): H 7.920 7.920 7.937 -0.017 RESID 33 (S): HA 5.198 5.198 4.800 0.398 RESID 33 (S): H 6.664 6.664 8.834 -2.170 RESID 34 (Q): HA 4.785 4.785 4.889 -0.104 RESID 34 (Q): H 9.106 9.106 8.786 0.320 RESID 35 (C): HA 5.088 5.088 5.256 -0.168 RESID 35 (C): H 8.483 8.483 8.745 -0.262 N HA C CA CB H RESID 3 (S): ----- -0.016 ----- ----- ----- 0.569 RESID 4 (H): ----- -0.190 ----- ----- ----- 0.464 RESID 5 (Y): ----- -0.099 ----- ----- ----- 0.243 RESID 6 (G): ----- ----- ----- ----- ----- 0.844 RESID 7 (Q): ----- -0.139 ----- ----- ----- 0.134 RESID 8 (C): ----- -0.039 ----- ----- ----- -0.277 RESID 9 (G): ----- ----- ----- ----- ----- -0.675 RESID 10 (G): ----- ----- ----- ----- ----- 0.651 RESID 11 (I): ----- -0.140 ----- ----- ----- 0.159 RESID 12 (G): ----- ----- ----- ----- ----- 0.739 RESID 13 (Y): ----- -0.130 ----- ----- ----- 0.088 RESID 14 (S): ----- 0.232 ----- ----- ----- 0.628 RESID 15 (G): ----- ----- ----- ----- ----- -1.635 RESID 16 (P): ----- 0.094 ----- ----- ----- ----- RESID 17 (T): ----- -0.034 ----- ----- ----- -0.089 RESID 18 (V): ----- -0.119 ----- ----- ----- 0.143 RESID 19 (C): ----- -0.261 ----- ----- ----- 0.021 RESID 20 (A): ----- 0.284 ----- ----- ----- -0.801 RESID 21 (S): ----- -0.033 ----- ----- ----- 0.031 RESID 22 (G): ----- ----- ----- ----- ----- 0.571 RESID 23 (T): ----- 0.214 ----- ----- ----- 0.628 RESID 24 (T): ----- -0.056 ----- ----- ----- 0.886 RESID 25 (C): ----- -0.036 ----- ----- ----- -0.035 RESID 26 (Q): ----- -0.095 ----- ----- ----- -0.113 RESID 27 (V): ----- 0.108 ----- ----- ----- 0.117 RESID 28 (L): ----- 0.176 ----- ----- ----- 0.214 RESID 29 (N): ----- -0.117 ----- ----- ----- 0.790 RESID 30 (P): ----- -0.292 ----- ----- ----- ----- RESID 31 (Y): ----- -0.265 ----- ----- ----- 1.033 RESID 32 (Y): ----- -0.183 ----- ----- ----- -0.017 RESID 33 (S): ----- 0.398 ----- ----- ----- -2.170 RESID 34 (Q): ----- -0.104 ----- ----- ----- 0.320 RESID 35 (C): ----- -0.168 ----- ----- ----- -0.262 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 40 Average Difference: 0.079 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 32 Average Difference: -0.121 +/- 0.690 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.930 4.930 4.426 0.504 RESID 2 (Q): H 9.375 9.375 8.757 0.618 RESID 3 (S): HA 4.472 4.472 4.512 -0.040 RESID 3 (S): H 9.226 9.226 7.787 1.439 RESID 4 (H): HA 3.955 3.955 4.548 -0.593 RESID 4 (H): H 8.945 8.945 8.623 0.322 RESID 5 (Y): HA 4.023 4.023 4.202 -0.179 RESID 5 (Y): H 9.455 9.455 8.967 0.488 RESID 6 (G): H 8.762 8.762 7.602 1.160 RESID 7 (Q): HA 4.305 4.305 4.756 -0.451 RESID 7 (Q): H 8.635 8.635 8.328 0.307 RESID 8 (C): HA 5.254 5.254 5.400 -0.146 RESID 8 (C): H 8.014 8.014 8.642 -0.628 RESID 9 (G): H 6.673 6.673 7.329 -0.656 RESID 10 (G): H 8.677 8.677 7.906 0.771 RESID 11 (I): HA 3.772 3.772 3.963 -0.191 RESID 11 (I): H 8.319 8.319 8.550 -0.231 RESID 12 (G): H 9.094 9.094 8.424 0.670 RESID 13 (Y): HA 4.567 4.567 4.712 -0.145 RESID 13 (Y): H 7.953 7.953 7.549 0.404 RESID 14 (S): HA 4.677 4.677 4.587 0.090 RESID 14 (S): H 8.397 8.397 7.875 0.522 RESID 15 (G): H 5.226 5.226 6.757 -1.531 RESID 16 (P): HA 4.455 4.455 4.333 0.122 RESID 17 (T): HA 4.683 4.683 4.665 0.018 RESID 17 (T): H 8.243 8.243 8.402 -0.159 RESID 18 (V): HA 4.069 4.069 4.213 -0.144 RESID 18 (V): H 7.449 7.449 7.457 -0.008 RESID 19 (C): HA 4.405 4.405 4.585 -0.180 RESID 19 (C): H 8.732 8.732 8.749 -0.017 RESID 20 (A): HA 4.367 4.367 4.078 0.289 RESID 20 (A): H 7.502 7.502 8.540 -1.038 RESID 21 (S): HA 4.182 4.182 4.236 -0.054 RESID 21 (S): H 8.718 8.718 8.683 0.035 RESID 22 (G): H 8.904 8.904 7.984 0.920 RESID 23 (T): HA 4.669 4.669 4.497 0.172 RESID 23 (T): H 8.194 8.194 7.711 0.483 RESID 24 (T): HA 4.507 4.507 4.620 -0.113 RESID 24 (T): H 9.378 9.378 8.725 0.653 RESID 25 (C): HA 4.612 4.612 4.867 -0.255 RESID 25 (C): H 8.874 8.874 8.722 0.152 RESID 26 (Q): HA 4.584 4.584 4.590 -0.006 RESID 26 (Q): H 9.023 9.023 9.087 -0.064 RESID 27 (V): HA 4.081 4.081 3.831 0.250 RESID 27 (V): H 8.679 8.679 8.618 0.061 RESID 28 (L): HA 4.729 4.729 4.560 0.169 RESID 28 (L): H 8.651 8.651 8.160 0.491 RESID 29 (N): HA 4.919 4.919 5.008 -0.089 RESID 29 (N): H 8.627 8.627 7.664 0.963 RESID 30 (P): HA 4.207 4.207 4.558 -0.351 RESID 31 (Y): HA 4.389 4.389 4.696 -0.307 RESID 31 (Y): H 8.704 8.704 7.697 1.007 RESID 32 (Y): HA 4.600 4.600 5.223 -0.623 RESID 32 (Y): H 7.920 7.920 7.779 0.141 RESID 33 (S): HA 5.198 5.198 4.750 0.448 RESID 33 (S): H 6.664 6.664 9.364 -2.700 RESID 34 (Q): HA 4.785 4.785 4.680 0.105 RESID 34 (Q): H 9.106 9.106 8.277 0.829 RESID 35 (C): HA 5.088 5.088 5.417 -0.329 RESID 35 (C): H 8.483 8.483 8.509 -0.026 N HA C CA CB H RESID 3 (S): ----- -0.040 ----- ----- ----- 1.439 RESID 4 (H): ----- -0.593 ----- ----- ----- 0.322 RESID 5 (Y): ----- -0.179 ----- ----- ----- 0.488 RESID 6 (G): ----- ----- ----- ----- ----- 1.160 RESID 7 (Q): ----- -0.451 ----- ----- ----- 0.307 RESID 8 (C): ----- -0.146 ----- ----- ----- -0.628 RESID 9 (G): ----- ----- ----- ----- ----- -0.656 RESID 10 (G): ----- ----- ----- ----- ----- 0.771 RESID 11 (I): ----- -0.191 ----- ----- ----- -0.231 RESID 12 (G): ----- ----- ----- ----- ----- 0.670 RESID 13 (Y): ----- -0.145 ----- ----- ----- 0.404 RESID 14 (S): ----- 0.090 ----- ----- ----- 0.522 RESID 15 (G): ----- ----- ----- ----- ----- -1.531 RESID 16 (P): ----- 0.122 ----- ----- ----- ----- RESID 17 (T): ----- 0.018 ----- ----- ----- -0.159 RESID 18 (V): ----- -0.144 ----- ----- ----- -0.008 RESID 19 (C): ----- -0.180 ----- ----- ----- -0.017 RESID 20 (A): ----- 0.289 ----- ----- ----- -1.038 RESID 21 (S): ----- -0.054 ----- ----- ----- 0.035 RESID 22 (G): ----- ----- ----- ----- ----- 0.920 RESID 23 (T): ----- 0.172 ----- ----- ----- 0.483 RESID 24 (T): ----- -0.113 ----- ----- ----- 0.653 RESID 25 (C): ----- -0.255 ----- ----- ----- 0.152 RESID 26 (Q): ----- -0.006 ----- ----- ----- -0.064 RESID 27 (V): ----- 0.250 ----- ----- ----- 0.061 RESID 28 (L): ----- 0.169 ----- ----- ----- 0.491 RESID 29 (N): ----- -0.089 ----- ----- ----- 0.963 RESID 30 (P): ----- -0.351 ----- ----- ----- ----- RESID 31 (Y): ----- -0.307 ----- ----- ----- 1.007 RESID 32 (Y): ----- -0.623 ----- ----- ----- 0.141 RESID 33 (S): ----- 0.448 ----- ----- ----- -2.700 RESID 34 (Q): ----- 0.105 ----- ----- ----- 0.829 RESID 35 (C): ----- -0.329 ----- ----- ----- -0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 40 Average Difference: 0.102 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.824 ppm Count: 32 Average Difference: -0.168 +/- 0.820 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.930 4.930 4.695 0.235 RESID 2 (Q): H 9.375 9.375 8.577 0.798 RESID 3 (S): HA 4.472 4.472 4.468 0.004 RESID 3 (S): H 9.226 9.226 8.634 0.592 RESID 4 (H): HA 3.955 3.955 3.987 -0.032 RESID 4 (H): H 8.945 8.945 8.530 0.415 RESID 5 (Y): HA 4.023 4.023 4.238 -0.215 RESID 5 (Y): H 9.455 9.455 9.236 0.219 RESID 6 (G): H 8.762 8.762 7.917 0.845 RESID 7 (Q): HA 4.305 4.305 4.879 -0.574 RESID 7 (Q): H 8.635 8.635 8.481 0.154 RESID 8 (C): HA 5.254 5.254 5.409 -0.155 RESID 8 (C): H 8.014 8.014 8.233 -0.219 RESID 9 (G): H 6.673 6.673 7.306 -0.633 RESID 10 (G): H 8.677 8.677 8.213 0.464 RESID 11 (I): HA 3.772 3.772 3.964 -0.192 RESID 11 (I): H 8.319 8.319 8.210 0.109 RESID 12 (G): H 9.094 9.094 8.331 0.763 RESID 13 (Y): HA 4.567 4.567 4.547 0.020 RESID 13 (Y): H 7.953 7.953 7.521 0.432 RESID 14 (S): HA 4.677 4.677 4.486 0.191 RESID 14 (S): H 8.397 8.397 7.953 0.444 RESID 15 (G): H 5.226 5.226 6.427 -1.201 RESID 16 (P): HA 4.455 4.455 4.342 0.113 RESID 17 (T): HA 4.683 4.683 4.723 -0.040 RESID 17 (T): H 8.243 8.243 8.378 -0.135 RESID 18 (V): HA 4.069 4.069 4.217 -0.148 RESID 18 (V): H 7.449 7.449 7.416 0.033 RESID 19 (C): HA 4.405 4.405 4.555 -0.150 RESID 19 (C): H 8.732 8.732 8.826 -0.094 RESID 20 (A): HA 4.367 4.367 4.064 0.303 RESID 20 (A): H 7.502 7.502 8.373 -0.871 RESID 21 (S): HA 4.182 4.182 4.193 -0.011 RESID 21 (S): H 8.718 8.718 8.668 0.050 RESID 22 (G): H 8.904 8.904 8.137 0.767 RESID 23 (T): HA 4.669 4.669 4.594 0.075 RESID 23 (T): H 8.194 8.194 7.611 0.583 RESID 24 (T): HA 4.507 4.507 4.614 -0.107 RESID 24 (T): H 9.378 9.378 8.266 1.112 RESID 25 (C): HA 4.612 4.612 5.047 -0.435 RESID 25 (C): H 8.874 8.874 8.951 -0.077 RESID 26 (Q): HA 4.584 4.584 4.608 -0.024 RESID 26 (Q): H 9.023 9.023 9.020 0.003 RESID 27 (V): HA 4.081 4.081 3.963 0.118 RESID 27 (V): H 8.679 8.679 8.496 0.183 RESID 28 (L): HA 4.729 4.729 4.553 0.176 RESID 28 (L): H 8.651 8.651 8.306 0.345 RESID 29 (N): HA 4.919 4.919 5.007 -0.088 RESID 29 (N): H 8.627 8.627 7.692 0.935 RESID 30 (P): HA 4.207 4.207 4.504 -0.297 RESID 31 (Y): HA 4.389 4.389 4.655 -0.266 RESID 31 (Y): H 8.704 8.704 7.701 1.003 RESID 32 (Y): HA 4.600 4.600 4.830 -0.230 RESID 32 (Y): H 7.920 7.920 7.858 0.062 RESID 33 (S): HA 5.198 5.198 4.760 0.438 RESID 33 (S): H 6.664 6.664 8.914 -2.250 RESID 34 (Q): HA 4.785 4.785 4.917 -0.132 RESID 34 (Q): H 9.106 9.106 8.232 0.874 RESID 35 (C): HA 5.088 5.088 5.287 -0.199 RESID 35 (C): H 8.483 8.483 8.770 -0.287 N HA C CA CB H RESID 3 (S): ----- 0.004 ----- ----- ----- 0.592 RESID 4 (H): ----- -0.032 ----- ----- ----- 0.415 RESID 5 (Y): ----- -0.215 ----- ----- ----- 0.219 RESID 6 (G): ----- ----- ----- ----- ----- 0.845 RESID 7 (Q): ----- -0.574 ----- ----- ----- 0.154 RESID 8 (C): ----- -0.155 ----- ----- ----- -0.219 RESID 9 (G): ----- ----- ----- ----- ----- -0.633 RESID 10 (G): ----- ----- ----- ----- ----- 0.464 RESID 11 (I): ----- -0.192 ----- ----- ----- 0.109 RESID 12 (G): ----- ----- ----- ----- ----- 0.763 RESID 13 (Y): ----- 0.020 ----- ----- ----- 0.432 RESID 14 (S): ----- 0.191 ----- ----- ----- 0.444 RESID 15 (G): ----- ----- ----- ----- ----- -1.201 RESID 16 (P): ----- 0.113 ----- ----- ----- ----- RESID 17 (T): ----- -0.040 ----- ----- ----- -0.135 RESID 18 (V): ----- -0.148 ----- ----- ----- 0.033 RESID 19 (C): ----- -0.150 ----- ----- ----- -0.094 RESID 20 (A): ----- 0.303 ----- ----- ----- -0.871 RESID 21 (S): ----- -0.011 ----- ----- ----- 0.050 RESID 22 (G): ----- ----- ----- ----- ----- 0.767 RESID 23 (T): ----- 0.075 ----- ----- ----- 0.583 RESID 24 (T): ----- -0.107 ----- ----- ----- 1.112 RESID 25 (C): ----- -0.435 ----- ----- ----- -0.077 RESID 26 (Q): ----- -0.024 ----- ----- ----- 0.003 RESID 27 (V): ----- 0.118 ----- ----- ----- 0.183 RESID 28 (L): ----- 0.176 ----- ----- ----- 0.345 RESID 29 (N): ----- -0.088 ----- ----- ----- 0.935 RESID 30 (P): ----- -0.297 ----- ----- ----- ----- RESID 31 (Y): ----- -0.266 ----- ----- ----- 1.003 RESID 32 (Y): ----- -0.230 ----- ----- ----- 0.062 RESID 33 (S): ----- 0.438 ----- ----- ----- -2.250 RESID 34 (Q): ----- -0.132 ----- ----- ----- 0.874 RESID 35 (C): ----- -0.199 ----- ----- ----- -0.287 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 40 Average Difference: 0.098 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 32 Average Difference: -0.169 +/- 0.696 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.930 4.930 4.703 0.227 RESID 2 (Q): H 9.375 9.375 8.649 0.726 RESID 3 (S): HA 4.472 4.472 4.421 0.051 RESID 3 (S): H 9.226 9.226 8.677 0.549 RESID 4 (H): HA 3.955 3.955 4.121 -0.166 RESID 4 (H): H 8.945 8.945 8.500 0.445 RESID 5 (Y): HA 4.023 4.023 4.163 -0.140 RESID 5 (Y): H 9.455 9.455 9.302 0.153 RESID 6 (G): H 8.762 8.762 7.982 0.780 RESID 7 (Q): HA 4.305 4.305 4.630 -0.325 RESID 7 (Q): H 8.635 8.635 8.288 0.347 RESID 8 (C): HA 5.254 5.254 5.224 0.030 RESID 8 (C): H 8.014 8.014 8.648 -0.634 RESID 9 (G): H 6.673 6.673 7.480 -0.807 RESID 10 (G): H 8.677 8.677 8.157 0.520 RESID 11 (I): HA 3.772 3.772 4.010 -0.238 RESID 11 (I): H 8.319 8.319 7.639 0.680 RESID 12 (G): H 9.094 9.094 8.035 1.059 RESID 13 (Y): HA 4.567 4.567 4.635 -0.068 RESID 13 (Y): H 7.953 7.953 8.039 -0.086 RESID 14 (S): HA 4.677 4.677 4.678 -0.001 RESID 14 (S): H 8.397 8.397 7.963 0.434 RESID 15 (G): H 5.226 5.226 7.531 -2.305 RESID 16 (P): HA 4.455 4.455 4.426 0.029 RESID 17 (T): HA 4.683 4.683 4.612 0.071 RESID 17 (T): H 8.243 8.243 8.361 -0.118 RESID 18 (V): HA 4.069 4.069 4.213 -0.144 RESID 18 (V): H 7.449 7.449 7.496 -0.047 RESID 19 (C): HA 4.405 4.405 4.452 -0.047 RESID 19 (C): H 8.732 8.732 8.960 -0.228 RESID 20 (A): HA 4.367 4.367 4.079 0.288 RESID 20 (A): H 7.502 7.502 8.271 -0.769 RESID 21 (S): HA 4.182 4.182 4.226 -0.044 RESID 21 (S): H 8.718 8.718 8.673 0.045 RESID 22 (G): H 8.904 8.904 8.212 0.692 RESID 23 (T): HA 4.669 4.669 4.553 0.116 RESID 23 (T): H 8.194 8.194 7.465 0.729 RESID 24 (T): HA 4.507 4.507 4.632 -0.125 RESID 24 (T): H 9.378 9.378 8.439 0.939 RESID 25 (C): HA 4.612 4.612 4.974 -0.362 RESID 25 (C): H 8.874 8.874 8.937 -0.063 RESID 26 (Q): HA 4.584 4.584 4.621 -0.037 RESID 26 (Q): H 9.023 9.023 9.130 -0.107 RESID 27 (V): HA 4.081 4.081 3.970 0.111 RESID 27 (V): H 8.679 8.679 8.460 0.219 RESID 28 (L): HA 4.729 4.729 4.528 0.201 RESID 28 (L): H 8.651 8.651 8.461 0.190 RESID 29 (N): HA 4.919 4.919 5.157 -0.238 RESID 29 (N): H 8.627 8.627 7.935 0.692 RESID 30 (P): HA 4.207 4.207 4.539 -0.332 RESID 31 (Y): HA 4.389 4.389 4.693 -0.304 RESID 31 (Y): H 8.704 8.704 8.849 -0.145 RESID 32 (Y): HA 4.600 4.600 4.618 -0.018 RESID 32 (Y): H 7.920 7.920 7.856 0.064 RESID 33 (S): HA 5.198 5.198 4.643 0.555 RESID 33 (S): H 6.664 6.664 7.604 -0.940 RESID 34 (Q): HA 4.785 4.785 4.869 -0.084 RESID 34 (Q): H 9.106 9.106 8.258 0.848 RESID 35 (C): HA 5.088 5.088 5.137 -0.049 RESID 35 (C): H 8.483 8.483 8.822 -0.339 N HA C CA CB H RESID 3 (S): ----- 0.051 ----- ----- ----- 0.549 RESID 4 (H): ----- -0.166 ----- ----- ----- 0.445 RESID 5 (Y): ----- -0.140 ----- ----- ----- 0.153 RESID 6 (G): ----- ----- ----- ----- ----- 0.780 RESID 7 (Q): ----- -0.325 ----- ----- ----- 0.347 RESID 8 (C): ----- 0.030 ----- ----- ----- -0.634 RESID 9 (G): ----- ----- ----- ----- ----- -0.807 RESID 10 (G): ----- ----- ----- ----- ----- 0.520 RESID 11 (I): ----- -0.238 ----- ----- ----- 0.680 RESID 12 (G): ----- ----- ----- ----- ----- 1.059 RESID 13 (Y): ----- -0.068 ----- ----- ----- -0.086 RESID 14 (S): ----- -0.001 ----- ----- ----- 0.434 RESID 15 (G): ----- ----- ----- ----- ----- -2.305 RESID 16 (P): ----- 0.029 ----- ----- ----- ----- RESID 17 (T): ----- 0.071 ----- ----- ----- -0.118 RESID 18 (V): ----- -0.144 ----- ----- ----- -0.047 RESID 19 (C): ----- -0.047 ----- ----- ----- -0.228 RESID 20 (A): ----- 0.288 ----- ----- ----- -0.769 RESID 21 (S): ----- -0.044 ----- ----- ----- 0.045 RESID 22 (G): ----- ----- ----- ----- ----- 0.692 RESID 23 (T): ----- 0.116 ----- ----- ----- 0.729 RESID 24 (T): ----- -0.125 ----- ----- ----- 0.939 RESID 25 (C): ----- -0.362 ----- ----- ----- -0.063 RESID 26 (Q): ----- -0.037 ----- ----- ----- -0.107 RESID 27 (V): ----- 0.111 ----- ----- ----- 0.219 RESID 28 (L): ----- 0.201 ----- ----- ----- 0.190 RESID 29 (N): ----- -0.238 ----- ----- ----- 0.692 RESID 30 (P): ----- -0.332 ----- ----- ----- ----- RESID 31 (Y): ----- -0.304 ----- ----- ----- -0.145 RESID 32 (Y): ----- -0.018 ----- ----- ----- 0.064 RESID 33 (S): ----- 0.555 ----- ----- ----- -0.940 RESID 34 (Q): ----- -0.084 ----- ----- ----- 0.848 RESID 35 (C): ----- -0.049 ----- ----- ----- -0.339 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 40 Average Difference: 0.107 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 32 Average Difference: -0.110 +/- 0.688 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.930 4.930 4.697 0.233 RESID 2 (Q): H 9.375 9.375 8.651 0.724 RESID 3 (S): HA 4.472 4.472 4.435 0.037 RESID 3 (S): H 9.226 9.226 8.640 0.586 RESID 4 (H): HA 3.955 3.955 4.151 -0.196 RESID 4 (H): H 8.945 8.945 8.502 0.443 RESID 5 (Y): HA 4.023 4.023 4.189 -0.166 RESID 5 (Y): H 9.455 9.455 9.277 0.178 RESID 6 (G): H 8.762 8.762 7.855 0.907 RESID 7 (Q): HA 4.305 4.305 5.007 -0.702 RESID 7 (Q): H 8.635 8.635 8.227 0.408 RESID 8 (C): HA 5.254 5.254 5.255 -0.001 RESID 8 (C): H 8.014 8.014 8.869 -0.855 RESID 9 (G): H 6.673 6.673 7.620 -0.947 RESID 10 (G): H 8.677 8.677 8.000 0.677 RESID 11 (I): HA 3.772 3.772 3.916 -0.144 RESID 11 (I): H 8.319 8.319 7.921 0.398 RESID 12 (G): H 9.094 9.094 8.073 1.021 RESID 13 (Y): HA 4.567 4.567 4.628 -0.061 RESID 13 (Y): H 7.953 7.953 7.742 0.211 RESID 14 (S): HA 4.677 4.677 4.652 0.025 RESID 14 (S): H 8.397 8.397 7.894 0.503 RESID 15 (G): H 5.226 5.226 7.365 -2.139 RESID 16 (P): HA 4.455 4.455 4.433 0.022 RESID 17 (T): HA 4.683 4.683 4.726 -0.043 RESID 17 (T): H 8.243 8.243 8.354 -0.111 RESID 18 (V): HA 4.069 4.069 4.229 -0.160 RESID 18 (V): H 7.449 7.449 7.487 -0.038 RESID 19 (C): HA 4.405 4.405 4.640 -0.235 RESID 19 (C): H 8.732 8.732 8.463 0.269 RESID 20 (A): HA 4.367 4.367 4.074 0.293 RESID 20 (A): H 7.502 7.502 8.299 -0.797 RESID 21 (S): HA 4.182 4.182 4.237 -0.055 RESID 21 (S): H 8.718 8.718 8.616 0.102 RESID 22 (G): H 8.904 8.904 8.279 0.625 RESID 23 (T): HA 4.669 4.669 4.480 0.189 RESID 23 (T): H 8.194 8.194 7.461 0.733 RESID 24 (T): HA 4.507 4.507 4.522 -0.015 RESID 24 (T): H 9.378 9.378 8.503 0.875 RESID 25 (C): HA 4.612 4.612 4.787 -0.175 RESID 25 (C): H 8.874 8.874 8.916 -0.042 RESID 26 (Q): HA 4.584 4.584 4.649 -0.065 RESID 26 (Q): H 9.023 9.023 8.954 0.069 RESID 27 (V): HA 4.081 4.081 3.825 0.256 RESID 27 (V): H 8.679 8.679 8.608 0.071 RESID 28 (L): HA 4.729 4.729 4.467 0.262 RESID 28 (L): H 8.651 8.651 8.165 0.486 RESID 29 (N): HA 4.919 4.919 5.001 -0.082 RESID 29 (N): H 8.627 8.627 7.632 0.995 RESID 30 (P): HA 4.207 4.207 4.566 -0.359 RESID 31 (Y): HA 4.389 4.389 4.676 -0.287 RESID 31 (Y): H 8.704 8.704 7.789 0.915 RESID 32 (Y): HA 4.600 4.600 4.793 -0.193 RESID 32 (Y): H 7.920 7.920 7.646 0.274 RESID 33 (S): HA 5.198 5.198 4.625 0.573 RESID 33 (S): H 6.664 6.664 8.703 -2.039 RESID 34 (Q): HA 4.785 4.785 5.105 -0.320 RESID 34 (Q): H 9.106 9.106 8.325 0.781 RESID 35 (C): HA 5.088 5.088 5.123 -0.035 RESID 35 (C): H 8.483 8.483 8.441 0.042 N HA C CA CB H RESID 3 (S): ----- 0.037 ----- ----- ----- 0.586 RESID 4 (H): ----- -0.196 ----- ----- ----- 0.443 RESID 5 (Y): ----- -0.166 ----- ----- ----- 0.178 RESID 6 (G): ----- ----- ----- ----- ----- 0.907 RESID 7 (Q): ----- -0.702 ----- ----- ----- 0.408 RESID 8 (C): ----- -0.001 ----- ----- ----- -0.855 RESID 9 (G): ----- ----- ----- ----- ----- -0.947 RESID 10 (G): ----- ----- ----- ----- ----- 0.677 RESID 11 (I): ----- -0.144 ----- ----- ----- 0.398 RESID 12 (G): ----- ----- ----- ----- ----- 1.021 RESID 13 (Y): ----- -0.061 ----- ----- ----- 0.211 RESID 14 (S): ----- 0.025 ----- ----- ----- 0.503 RESID 15 (G): ----- ----- ----- ----- ----- -2.139 RESID 16 (P): ----- 0.022 ----- ----- ----- ----- RESID 17 (T): ----- -0.043 ----- ----- ----- -0.111 RESID 18 (V): ----- -0.160 ----- ----- ----- -0.038 RESID 19 (C): ----- -0.235 ----- ----- ----- 0.269 RESID 20 (A): ----- 0.293 ----- ----- ----- -0.797 RESID 21 (S): ----- -0.055 ----- ----- ----- 0.102 RESID 22 (G): ----- ----- ----- ----- ----- 0.625 RESID 23 (T): ----- 0.189 ----- ----- ----- 0.733 RESID 24 (T): ----- -0.015 ----- ----- ----- 0.875 RESID 25 (C): ----- -0.175 ----- ----- ----- -0.042 RESID 26 (Q): ----- -0.065 ----- ----- ----- 0.069 RESID 27 (V): ----- 0.256 ----- ----- ----- 0.071 RESID 28 (L): ----- 0.262 ----- ----- ----- 0.486 RESID 29 (N): ----- -0.082 ----- ----- ----- 0.995 RESID 30 (P): ----- -0.359 ----- ----- ----- ----- RESID 31 (Y): ----- -0.287 ----- ----- ----- 0.915 RESID 32 (Y): ----- -0.193 ----- ----- ----- 0.274 RESID 33 (S): ----- 0.573 ----- ----- ----- -2.039 RESID 34 (Q): ----- -0.320 ----- ----- ----- 0.781 RESID 35 (C): ----- -0.035 ----- ----- ----- 0.042 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 40 Average Difference: 0.083 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.782 ppm Count: 32 Average Difference: -0.166 +/- 0.777 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.930 4.930 4.692 0.238 RESID 2 (Q): H 9.375 9.375 8.595 0.780 RESID 3 (S): HA 4.472 4.472 4.489 -0.017 RESID 3 (S): H 9.226 9.226 8.658 0.568 RESID 4 (H): HA 3.955 3.955 4.181 -0.226 RESID 4 (H): H 8.945 8.945 8.500 0.445 RESID 5 (Y): HA 4.023 4.023 4.137 -0.114 RESID 5 (Y): H 9.455 9.455 9.262 0.193 RESID 6 (G): H 8.762 8.762 7.960 0.802 RESID 7 (Q): HA 4.305 4.305 4.461 -0.156 RESID 7 (Q): H 8.635 8.635 8.459 0.176 RESID 8 (C): HA 5.254 5.254 5.311 -0.057 RESID 8 (C): H 8.014 8.014 8.416 -0.402 RESID 9 (G): H 6.673 6.673 7.293 -0.620 RESID 10 (G): H 8.677 8.677 8.178 0.499 RESID 11 (I): HA 3.772 3.772 3.991 -0.219 RESID 11 (I): H 8.319 8.319 8.206 0.113 RESID 12 (G): H 9.094 9.094 8.240 0.854 RESID 13 (Y): HA 4.567 4.567 4.489 0.078 RESID 13 (Y): H 7.953 7.953 7.729 0.224 RESID 14 (S): HA 4.677 4.677 4.438 0.239 RESID 14 (S): H 8.397 8.397 7.872 0.525 RESID 15 (G): H 5.226 5.226 5.811 -0.585 RESID 16 (P): HA 4.455 4.455 4.330 0.124 RESID 17 (T): HA 4.683 4.683 4.614 0.069 RESID 17 (T): H 8.243 8.243 8.538 -0.295 RESID 18 (V): HA 4.069 4.069 4.178 -0.109 RESID 18 (V): H 7.449 7.449 7.329 0.120 RESID 19 (C): HA 4.405 4.405 4.768 -0.363 RESID 19 (C): H 8.732 8.732 8.810 -0.078 RESID 20 (A): HA 4.367 4.367 4.068 0.299 RESID 20 (A): H 7.502 7.502 8.312 -0.810 RESID 21 (S): HA 4.182 4.182 4.253 -0.071 RESID 21 (S): H 8.718 8.718 8.675 0.043 RESID 22 (G): H 8.904 8.904 8.209 0.695 RESID 23 (T): HA 4.669 4.669 4.489 0.180 RESID 23 (T): H 8.194 8.194 7.632 0.562 RESID 24 (T): HA 4.507 4.507 4.484 0.023 RESID 24 (T): H 9.378 9.378 7.696 1.682 RESID 25 (C): HA 4.612 4.612 4.570 0.042 RESID 25 (C): H 8.874 8.874 8.987 -0.113 RESID 26 (Q): HA 4.584 4.584 4.603 -0.019 RESID 26 (Q): H 9.023 9.023 9.105 -0.082 RESID 27 (V): HA 4.081 4.081 4.040 0.041 RESID 27 (V): H 8.679 8.679 8.470 0.209 RESID 28 (L): HA 4.729 4.729 4.667 0.062 RESID 28 (L): H 8.651 8.651 8.793 -0.142 RESID 29 (N): HA 4.919 4.919 5.123 -0.204 RESID 29 (N): H 8.627 8.627 8.072 0.555 RESID 30 (P): HA 4.207 4.207 4.442 -0.235 RESID 31 (Y): HA 4.389 4.389 4.717 -0.328 RESID 31 (Y): H 8.704 8.704 8.785 -0.081 RESID 32 (Y): HA 4.600 4.600 4.718 -0.118 RESID 32 (Y): H 7.920 7.920 7.825 0.095 RESID 33 (S): HA 5.198 5.198 4.885 0.313 RESID 33 (S): H 6.664 6.664 8.813 -2.149 RESID 34 (Q): HA 4.785 4.785 4.872 -0.087 RESID 34 (Q): H 9.106 9.106 8.329 0.777 RESID 35 (C): HA 5.088 5.088 5.060 0.028 RESID 35 (C): H 8.483 8.483 8.711 -0.228 N HA C CA CB H RESID 3 (S): ----- -0.017 ----- ----- ----- 0.568 RESID 4 (H): ----- -0.226 ----- ----- ----- 0.445 RESID 5 (Y): ----- -0.114 ----- ----- ----- 0.193 RESID 6 (G): ----- ----- ----- ----- ----- 0.802 RESID 7 (Q): ----- -0.156 ----- ----- ----- 0.176 RESID 8 (C): ----- -0.057 ----- ----- ----- -0.402 RESID 9 (G): ----- ----- ----- ----- ----- -0.620 RESID 10 (G): ----- ----- ----- ----- ----- 0.499 RESID 11 (I): ----- -0.219 ----- ----- ----- 0.113 RESID 12 (G): ----- ----- ----- ----- ----- 0.854 RESID 13 (Y): ----- 0.078 ----- ----- ----- 0.224 RESID 14 (S): ----- 0.239 ----- ----- ----- 0.525 RESID 15 (G): ----- ----- ----- ----- ----- -0.585 RESID 16 (P): ----- 0.124 ----- ----- ----- ----- RESID 17 (T): ----- 0.069 ----- ----- ----- -0.295 RESID 18 (V): ----- -0.109 ----- ----- ----- 0.120 RESID 19 (C): ----- -0.363 ----- ----- ----- -0.078 RESID 20 (A): ----- 0.299 ----- ----- ----- -0.810 RESID 21 (S): ----- -0.071 ----- ----- ----- 0.043 RESID 22 (G): ----- ----- ----- ----- ----- 0.695 RESID 23 (T): ----- 0.180 ----- ----- ----- 0.562 RESID 24 (T): ----- 0.023 ----- ----- ----- 1.682 RESID 25 (C): ----- 0.042 ----- ----- ----- -0.113 RESID 26 (Q): ----- -0.019 ----- ----- ----- -0.082 RESID 27 (V): ----- 0.041 ----- ----- ----- 0.209 RESID 28 (L): ----- 0.062 ----- ----- ----- -0.142 RESID 29 (N): ----- -0.204 ----- ----- ----- 0.555 RESID 30 (P): ----- -0.235 ----- ----- ----- ----- RESID 31 (Y): ----- -0.328 ----- ----- ----- -0.081 RESID 32 (Y): ----- -0.118 ----- ----- ----- 0.095 RESID 33 (S): ----- 0.313 ----- ----- ----- -2.149 RESID 34 (Q): ----- -0.087 ----- ----- ----- 0.777 RESID 35 (C): ----- 0.028 ----- ----- ----- -0.228 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 40 Average Difference: 0.065 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 32 Average Difference: -0.135 +/- 0.661 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.930 4.930 4.699 0.231 RESID 2 (Q): H 9.375 9.375 8.568 0.807 RESID 3 (S): HA 4.472 4.472 4.404 0.068 RESID 3 (S): H 9.226 9.226 8.634 0.592 RESID 4 (H): HA 3.955 3.955 4.077 -0.122 RESID 4 (H): H 8.945 8.945 8.502 0.443 RESID 5 (Y): HA 4.023 4.023 4.240 -0.217 RESID 5 (Y): H 9.455 9.455 9.270 0.185 RESID 6 (G): H 8.762 8.762 7.948 0.814 RESID 7 (Q): HA 4.305 4.305 4.572 -0.267 RESID 7 (Q): H 8.635 8.635 8.444 0.191 RESID 8 (C): HA 5.254 5.254 5.410 -0.156 RESID 8 (C): H 8.014 8.014 8.396 -0.382 RESID 9 (G): H 6.673 6.673 7.225 -0.552 RESID 10 (G): H 8.677 8.677 7.983 0.694 RESID 11 (I): HA 3.772 3.772 3.924 -0.152 RESID 11 (I): H 8.319 8.319 8.185 0.134 RESID 12 (G): H 9.094 9.094 8.366 0.728 RESID 13 (Y): HA 4.567 4.567 4.656 -0.089 RESID 13 (Y): H 7.953 7.953 7.824 0.129 RESID 14 (S): HA 4.677 4.677 4.442 0.235 RESID 14 (S): H 8.397 8.397 7.653 0.744 RESID 15 (G): H 5.226 5.226 5.849 -0.623 RESID 16 (P): HA 4.455 4.455 4.307 0.148 RESID 17 (T): HA 4.683 4.683 4.643 0.040 RESID 17 (T): H 8.243 8.243 8.348 -0.105 RESID 18 (V): HA 4.069 4.069 4.164 -0.095 RESID 18 (V): H 7.449 7.449 7.384 0.065 RESID 19 (C): HA 4.405 4.405 4.586 -0.181 RESID 19 (C): H 8.732 8.732 8.785 -0.053 RESID 20 (A): HA 4.367 4.367 4.100 0.267 RESID 20 (A): H 7.502 7.502 8.317 -0.815 RESID 21 (S): HA 4.182 4.182 4.221 -0.039 RESID 21 (S): H 8.718 8.718 8.644 0.074 RESID 22 (G): H 8.904 8.904 8.124 0.780 RESID 23 (T): HA 4.669 4.669 4.436 0.233 RESID 23 (T): H 8.194 8.194 7.527 0.667 RESID 24 (T): HA 4.507 4.507 4.499 0.008 RESID 24 (T): H 9.378 9.378 7.849 1.529 RESID 25 (C): HA 4.612 4.612 4.866 -0.254 RESID 25 (C): H 8.874 8.874 8.940 -0.066 RESID 26 (Q): HA 4.584 4.584 4.623 -0.039 RESID 26 (Q): H 9.023 9.023 9.031 -0.008 RESID 27 (V): HA 4.081 4.081 3.930 0.151 RESID 27 (V): H 8.679 8.679 8.566 0.113 RESID 28 (L): HA 4.729 4.729 4.607 0.122 RESID 28 (L): H 8.651 8.651 8.430 0.221 RESID 29 (N): HA 4.919 4.919 4.944 -0.025 RESID 29 (N): H 8.627 8.627 7.759 0.868 RESID 30 (P): HA 4.207 4.207 4.512 -0.305 RESID 31 (Y): HA 4.389 4.389 4.644 -0.255 RESID 31 (Y): H 8.704 8.704 7.670 1.034 RESID 32 (Y): HA 4.600 4.600 4.765 -0.165 RESID 32 (Y): H 7.920 7.920 7.971 -0.051 RESID 33 (S): HA 5.198 5.198 4.917 0.281 RESID 33 (S): H 6.664 6.664 8.722 -2.058 RESID 34 (Q): HA 4.785 4.785 4.924 -0.139 RESID 34 (Q): H 9.106 9.106 8.411 0.695 RESID 35 (C): HA 5.088 5.088 5.118 -0.030 RESID 35 (C): H 8.483 8.483 8.400 0.083 N HA C CA CB H RESID 3 (S): ----- 0.068 ----- ----- ----- 0.592 RESID 4 (H): ----- -0.122 ----- ----- ----- 0.443 RESID 5 (Y): ----- -0.217 ----- ----- ----- 0.185 RESID 6 (G): ----- ----- ----- ----- ----- 0.814 RESID 7 (Q): ----- -0.267 ----- ----- ----- 0.191 RESID 8 (C): ----- -0.156 ----- ----- ----- -0.382 RESID 9 (G): ----- ----- ----- ----- ----- -0.552 RESID 10 (G): ----- ----- ----- ----- ----- 0.694 RESID 11 (I): ----- -0.152 ----- ----- ----- 0.134 RESID 12 (G): ----- ----- ----- ----- ----- 0.728 RESID 13 (Y): ----- -0.089 ----- ----- ----- 0.129 RESID 14 (S): ----- 0.235 ----- ----- ----- 0.744 RESID 15 (G): ----- ----- ----- ----- ----- -0.623 RESID 16 (P): ----- 0.148 ----- ----- ----- ----- RESID 17 (T): ----- 0.040 ----- ----- ----- -0.105 RESID 18 (V): ----- -0.095 ----- ----- ----- 0.065 RESID 19 (C): ----- -0.181 ----- ----- ----- -0.053 RESID 20 (A): ----- 0.267 ----- ----- ----- -0.815 RESID 21 (S): ----- -0.039 ----- ----- ----- 0.074 RESID 22 (G): ----- ----- ----- ----- ----- 0.780 RESID 23 (T): ----- 0.233 ----- ----- ----- 0.667 RESID 24 (T): ----- 0.008 ----- ----- ----- 1.529 RESID 25 (C): ----- -0.254 ----- ----- ----- -0.066 RESID 26 (Q): ----- -0.039 ----- ----- ----- -0.008 RESID 27 (V): ----- 0.151 ----- ----- ----- 0.113 RESID 28 (L): ----- 0.122 ----- ----- ----- 0.221 RESID 29 (N): ----- -0.025 ----- ----- ----- 0.868 RESID 30 (P): ----- -0.305 ----- ----- ----- ----- RESID 31 (Y): ----- -0.255 ----- ----- ----- 1.034 RESID 32 (Y): ----- -0.165 ----- ----- ----- -0.051 RESID 33 (S): ----- 0.281 ----- ----- ----- -2.058 RESID 34 (Q): ----- -0.139 ----- ----- ----- 0.695 RESID 35 (C): ----- -0.030 ----- ----- ----- 0.083 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 40 Average Difference: 0.073 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 32 Average Difference: -0.215 +/- 0.662 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.930 4.930 4.423 0.507 RESID 2 (Q): H 9.375 9.375 8.738 0.637 RESID 3 (S): HA 4.472 4.472 4.554 -0.082 RESID 3 (S): H 9.226 9.226 7.920 1.306 RESID 4 (H): HA 3.955 3.955 4.784 -0.829 RESID 4 (H): H 8.945 8.945 8.422 0.523 RESID 5 (Y): HA 4.023 4.023 4.126 -0.103 RESID 5 (Y): H 9.455 9.455 9.239 0.216 RESID 6 (G): H 8.762 8.762 7.920 0.842 RESID 7 (Q): HA 4.305 4.305 4.405 -0.100 RESID 7 (Q): H 8.635 8.635 8.379 0.256 RESID 8 (C): HA 5.254 5.254 5.232 0.022 RESID 8 (C): H 8.014 8.014 8.470 -0.456 RESID 9 (G): H 6.673 6.673 7.236 -0.563 RESID 10 (G): H 8.677 8.677 8.098 0.579 RESID 11 (I): HA 3.772 3.772 3.952 -0.180 RESID 11 (I): H 8.319 8.319 8.265 0.054 RESID 12 (G): H 9.094 9.094 8.321 0.773 RESID 13 (Y): HA 4.567 4.567 4.555 0.012 RESID 13 (Y): H 7.953 7.953 7.752 0.201 RESID 14 (S): HA 4.677 4.677 4.550 0.127 RESID 14 (S): H 8.397 8.397 8.170 0.227 RESID 15 (G): H 5.226 5.226 7.059 -1.833 RESID 16 (P): HA 4.455 4.455 4.398 0.057 RESID 17 (T): HA 4.683 4.683 4.741 -0.058 RESID 17 (T): H 8.243 8.243 8.318 -0.075 RESID 18 (V): HA 4.069 4.069 4.195 -0.126 RESID 18 (V): H 7.449 7.449 7.375 0.074 RESID 19 (C): HA 4.405 4.405 4.474 -0.069 RESID 19 (C): H 8.732 8.732 8.481 0.251 RESID 20 (A): HA 4.367 4.367 4.077 0.290 RESID 20 (A): H 7.502 7.502 8.210 -0.708 RESID 21 (S): HA 4.182 4.182 4.167 0.015 RESID 21 (S): H 8.718 8.718 8.628 0.090 RESID 22 (G): H 8.904 8.904 8.156 0.748 RESID 23 (T): HA 4.669 4.669 4.457 0.212 RESID 23 (T): H 8.194 8.194 7.531 0.663 RESID 24 (T): HA 4.507 4.507 4.589 -0.082 RESID 24 (T): H 9.378 9.378 7.896 1.482 RESID 25 (C): HA 4.612 4.612 4.640 -0.028 RESID 25 (C): H 8.874 8.874 8.949 -0.075 RESID 26 (Q): HA 4.584 4.584 4.633 -0.049 RESID 26 (Q): H 9.023 9.023 9.076 -0.053 RESID 27 (V): HA 4.081 4.081 3.913 0.168 RESID 27 (V): H 8.679 8.679 8.623 0.056 RESID 28 (L): HA 4.729 4.729 4.587 0.142 RESID 28 (L): H 8.651 8.651 8.356 0.295 RESID 29 (N): HA 4.919 4.919 4.943 -0.024 RESID 29 (N): H 8.627 8.627 7.660 0.967 RESID 30 (P): HA 4.207 4.207 4.441 -0.234 RESID 31 (Y): HA 4.389 4.389 4.646 -0.258 RESID 31 (Y): H 8.704 8.704 7.744 0.960 RESID 32 (Y): HA 4.600 4.600 4.765 -0.165 RESID 32 (Y): H 7.920 7.920 7.844 0.076 RESID 33 (S): HA 5.198 5.198 4.833 0.365 RESID 33 (S): H 6.664 6.664 8.844 -2.180 RESID 34 (Q): HA 4.785 4.785 4.728 0.057 RESID 34 (Q): H 9.106 9.106 8.504 0.602 RESID 35 (C): HA 5.088 5.088 5.279 -0.191 RESID 35 (C): H 8.483 8.483 8.617 -0.134 N HA C CA CB H RESID 3 (S): ----- -0.082 ----- ----- ----- 1.306 RESID 4 (H): ----- -0.829 ----- ----- ----- 0.523 RESID 5 (Y): ----- -0.103 ----- ----- ----- 0.216 RESID 6 (G): ----- ----- ----- ----- ----- 0.842 RESID 7 (Q): ----- -0.100 ----- ----- ----- 0.256 RESID 8 (C): ----- 0.022 ----- ----- ----- -0.456 RESID 9 (G): ----- ----- ----- ----- ----- -0.563 RESID 10 (G): ----- ----- ----- ----- ----- 0.579 RESID 11 (I): ----- -0.180 ----- ----- ----- 0.054 RESID 12 (G): ----- ----- ----- ----- ----- 0.773 RESID 13 (Y): ----- 0.012 ----- ----- ----- 0.201 RESID 14 (S): ----- 0.127 ----- ----- ----- 0.227 RESID 15 (G): ----- ----- ----- ----- ----- -1.833 RESID 16 (P): ----- 0.057 ----- ----- ----- ----- RESID 17 (T): ----- -0.058 ----- ----- ----- -0.075 RESID 18 (V): ----- -0.126 ----- ----- ----- 0.074 RESID 19 (C): ----- -0.069 ----- ----- ----- 0.251 RESID 20 (A): ----- 0.290 ----- ----- ----- -0.708 RESID 21 (S): ----- 0.015 ----- ----- ----- 0.090 RESID 22 (G): ----- ----- ----- ----- ----- 0.748 RESID 23 (T): ----- 0.212 ----- ----- ----- 0.663 RESID 24 (T): ----- -0.082 ----- ----- ----- 1.482 RESID 25 (C): ----- -0.028 ----- ----- ----- -0.075 RESID 26 (Q): ----- -0.049 ----- ----- ----- -0.053 RESID 27 (V): ----- 0.168 ----- ----- ----- 0.056 RESID 28 (L): ----- 0.142 ----- ----- ----- 0.295 RESID 29 (N): ----- -0.024 ----- ----- ----- 0.967 RESID 30 (P): ----- -0.234 ----- ----- ----- ----- RESID 31 (Y): ----- -0.258 ----- ----- ----- 0.960 RESID 32 (Y): ----- -0.165 ----- ----- ----- 0.076 RESID 33 (S): ----- 0.365 ----- ----- ----- -2.180 RESID 34 (Q): ----- 0.057 ----- ----- ----- 0.602 RESID 35 (C): ----- -0.191 ----- ----- ----- -0.134 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 40 Average Difference: 0.065 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.770 ppm Count: 32 Average Difference: -0.181 +/- 0.761 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.930 4.930 4.433 0.497 RESID 2 (Q): H 9.375 9.375 8.626 0.749 RESID 3 (S): HA 4.472 4.472 4.523 -0.051 RESID 3 (S): H 9.226 9.226 7.759 1.467 RESID 4 (H): HA 3.955 3.955 4.531 -0.576 RESID 4 (H): H 8.945 8.945 8.520 0.425 RESID 5 (Y): HA 4.023 4.023 4.252 -0.229 RESID 5 (Y): H 9.455 9.455 9.344 0.111 RESID 6 (G): H 8.762 8.762 7.847 0.915 RESID 7 (Q): HA 4.305 4.305 4.417 -0.112 RESID 7 (Q): H 8.635 8.635 8.480 0.155 RESID 8 (C): HA 5.254 5.254 5.411 -0.157 RESID 8 (C): H 8.014 8.014 8.189 -0.175 RESID 9 (G): H 6.673 6.673 7.179 -0.506 RESID 10 (G): H 8.677 8.677 7.906 0.771 RESID 11 (I): HA 3.772 3.772 3.852 -0.080 RESID 11 (I): H 8.319 8.319 8.896 -0.577 RESID 12 (G): H 9.094 9.094 8.241 0.853 RESID 13 (Y): HA 4.567 4.567 4.695 -0.128 RESID 13 (Y): H 7.953 7.953 7.631 0.322 RESID 14 (S): HA 4.677 4.677 4.559 0.118 RESID 14 (S): H 8.397 8.397 8.045 0.352 RESID 15 (G): H 5.226 5.226 6.428 -1.202 RESID 16 (P): HA 4.455 4.455 4.348 0.107 RESID 17 (T): HA 4.683 4.683 4.680 0.003 RESID 17 (T): H 8.243 8.243 8.508 -0.265 RESID 18 (V): HA 4.069 4.069 4.172 -0.103 RESID 18 (V): H 7.449 7.449 7.394 0.055 RESID 19 (C): HA 4.405 4.405 4.429 -0.024 RESID 19 (C): H 8.732 8.732 8.997 -0.265 RESID 20 (A): HA 4.367 4.367 4.060 0.307 RESID 20 (A): H 7.502 7.502 8.285 -0.783 RESID 21 (S): HA 4.182 4.182 4.228 -0.046 RESID 21 (S): H 8.718 8.718 8.624 0.094 RESID 22 (G): H 8.904 8.904 7.972 0.932 RESID 23 (T): HA 4.669 4.669 4.419 0.250 RESID 23 (T): H 8.194 8.194 7.796 0.398 RESID 24 (T): HA 4.507 4.507 4.533 -0.026 RESID 24 (T): H 9.378 9.378 7.923 1.455 RESID 25 (C): HA 4.612 4.612 4.819 -0.207 RESID 25 (C): H 8.874 8.874 8.940 -0.066 RESID 26 (Q): HA 4.584 4.584 4.644 -0.060 RESID 26 (Q): H 9.023 9.023 9.108 -0.085 RESID 27 (V): HA 4.081 4.081 4.056 0.025 RESID 27 (V): H 8.679 8.679 8.461 0.218 RESID 28 (L): HA 4.729 4.729 4.610 0.119 RESID 28 (L): H 8.651 8.651 8.790 -0.139 RESID 29 (N): HA 4.919 4.919 5.107 -0.188 RESID 29 (N): H 8.627 8.627 8.091 0.536 RESID 30 (P): HA 4.207 4.207 4.385 -0.178 RESID 31 (Y): HA 4.389 4.389 4.741 -0.352 RESID 31 (Y): H 8.704 8.704 8.715 -0.011 RESID 32 (Y): HA 4.600 4.600 4.646 -0.046 RESID 32 (Y): H 7.920 7.920 7.947 -0.027 RESID 33 (S): HA 5.198 5.198 4.890 0.308 RESID 33 (S): H 6.664 6.664 8.854 -2.190 RESID 34 (Q): HA 4.785 4.785 4.823 -0.038 RESID 34 (Q): H 9.106 9.106 8.238 0.868 RESID 35 (C): HA 5.088 5.088 5.162 -0.074 RESID 35 (C): H 8.483 8.483 8.859 -0.376 N HA C CA CB H RESID 3 (S): ----- -0.051 ----- ----- ----- 1.467 RESID 4 (H): ----- -0.576 ----- ----- ----- 0.425 RESID 5 (Y): ----- -0.229 ----- ----- ----- 0.111 RESID 6 (G): ----- ----- ----- ----- ----- 0.915 RESID 7 (Q): ----- -0.112 ----- ----- ----- 0.155 RESID 8 (C): ----- -0.157 ----- ----- ----- -0.175 RESID 9 (G): ----- ----- ----- ----- ----- -0.506 RESID 10 (G): ----- ----- ----- ----- ----- 0.771 RESID 11 (I): ----- -0.080 ----- ----- ----- -0.577 RESID 12 (G): ----- ----- ----- ----- ----- 0.853 RESID 13 (Y): ----- -0.128 ----- ----- ----- 0.322 RESID 14 (S): ----- 0.118 ----- ----- ----- 0.352 RESID 15 (G): ----- ----- ----- ----- ----- -1.202 RESID 16 (P): ----- 0.107 ----- ----- ----- ----- RESID 17 (T): ----- 0.003 ----- ----- ----- -0.265 RESID 18 (V): ----- -0.103 ----- ----- ----- 0.055 RESID 19 (C): ----- -0.024 ----- ----- ----- -0.265 RESID 20 (A): ----- 0.307 ----- ----- ----- -0.783 RESID 21 (S): ----- -0.046 ----- ----- ----- 0.094 RESID 22 (G): ----- ----- ----- ----- ----- 0.932 RESID 23 (T): ----- 0.250 ----- ----- ----- 0.398 RESID 24 (T): ----- -0.026 ----- ----- ----- 1.455 RESID 25 (C): ----- -0.207 ----- ----- ----- -0.066 RESID 26 (Q): ----- -0.060 ----- ----- ----- -0.085 RESID 27 (V): ----- 0.025 ----- ----- ----- 0.218 RESID 28 (L): ----- 0.119 ----- ----- ----- -0.139 RESID 29 (N): ----- -0.188 ----- ----- ----- 0.536 RESID 30 (P): ----- -0.178 ----- ----- ----- ----- RESID 31 (Y): ----- -0.352 ----- ----- ----- -0.011 RESID 32 (Y): ----- -0.046 ----- ----- ----- -0.027 RESID 33 (S): ----- 0.308 ----- ----- ----- -2.190 RESID 34 (Q): ----- -0.038 ----- ----- ----- 0.868 RESID 35 (C): ----- -0.074 ----- ----- ----- -0.376 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 40 Average Difference: 0.075 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 32 Average Difference: -0.125 +/- 0.737 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.930 4.930 4.650 0.280 RESID 2 (Q): H 9.375 9.375 8.406 0.969 RESID 3 (S): HA 4.472 4.472 4.403 0.069 RESID 3 (S): H 9.226 9.226 8.615 0.611 RESID 4 (H): HA 3.955 3.955 4.120 -0.165 RESID 4 (H): H 8.945 8.945 8.521 0.424 RESID 5 (Y): HA 4.023 4.023 4.212 -0.189 RESID 5 (Y): H 9.455 9.455 9.270 0.185 RESID 6 (G): H 8.762 8.762 7.880 0.882 RESID 7 (Q): HA 4.305 4.305 4.334 -0.029 RESID 7 (Q): H 8.635 8.635 8.467 0.168 RESID 8 (C): HA 5.254 5.254 5.476 -0.222 RESID 8 (C): H 8.014 8.014 8.510 -0.496 RESID 9 (G): H 6.673 6.673 7.388 -0.715 RESID 10 (G): H 8.677 8.677 8.053 0.624 RESID 11 (I): HA 3.772 3.772 3.936 -0.164 RESID 11 (I): H 8.319 8.319 8.443 -0.124 RESID 12 (G): H 9.094 9.094 8.222 0.872 RESID 13 (Y): HA 4.567 4.567 4.722 -0.155 RESID 13 (Y): H 7.953 7.953 7.613 0.340 RESID 14 (S): HA 4.677 4.677 4.462 0.215 RESID 14 (S): H 8.397 8.397 7.820 0.577 RESID 15 (G): H 5.226 5.226 5.899 -0.673 RESID 16 (P): HA 4.455 4.455 4.319 0.136 RESID 17 (T): HA 4.683 4.683 4.586 0.097 RESID 17 (T): H 8.243 8.243 8.512 -0.269 RESID 18 (V): HA 4.069 4.069 4.096 -0.027 RESID 18 (V): H 7.449 7.449 7.892 -0.443 RESID 19 (C): HA 4.405 4.405 4.088 0.317 RESID 19 (C): H 8.732 8.732 7.848 0.884 RESID 20 (A): HA 4.367 4.367 4.091 0.276 RESID 20 (A): H 7.502 7.502 8.284 -0.782 RESID 21 (S): HA 4.182 4.182 4.198 -0.016 RESID 21 (S): H 8.718 8.718 8.682 0.036 RESID 22 (G): H 8.904 8.904 8.118 0.786 RESID 23 (T): HA 4.669 4.669 4.495 0.174 RESID 23 (T): H 8.194 8.194 7.662 0.532 RESID 24 (T): HA 4.507 4.507 4.600 -0.093 RESID 24 (T): H 9.378 9.378 8.258 1.120 RESID 25 (C): HA 4.612 4.612 4.708 -0.096 RESID 25 (C): H 8.874 8.874 8.915 -0.041 RESID 26 (Q): HA 4.584 4.584 4.660 -0.076 RESID 26 (Q): H 9.023 9.023 9.039 -0.016 RESID 27 (V): HA 4.081 4.081 4.046 0.035 RESID 27 (V): H 8.679 8.679 8.459 0.220 RESID 28 (L): HA 4.729 4.729 4.622 0.107 RESID 28 (L): H 8.651 8.651 8.741 -0.090 RESID 29 (N): HA 4.919 4.919 5.100 -0.181 RESID 29 (N): H 8.627 8.627 8.092 0.535 RESID 30 (P): HA 4.207 4.207 4.447 -0.240 RESID 31 (Y): HA 4.389 4.389 4.708 -0.319 RESID 31 (Y): H 8.704 8.704 8.624 0.080 RESID 32 (Y): HA 4.600 4.600 4.654 -0.054 RESID 32 (Y): H 7.920 7.920 7.880 0.040 RESID 33 (S): HA 5.198 5.198 4.917 0.281 RESID 33 (S): H 6.664 6.664 8.789 -2.125 RESID 34 (Q): HA 4.785 4.785 5.005 -0.220 RESID 34 (Q): H 9.106 9.106 8.468 0.638 RESID 35 (C): HA 5.088 5.088 5.174 -0.086 RESID 35 (C): H 8.483 8.483 8.606 -0.123 N HA C CA CB H RESID 3 (S): ----- 0.069 ----- ----- ----- 0.611 RESID 4 (H): ----- -0.165 ----- ----- ----- 0.424 RESID 5 (Y): ----- -0.189 ----- ----- ----- 0.185 RESID 6 (G): ----- ----- ----- ----- ----- 0.882 RESID 7 (Q): ----- -0.029 ----- ----- ----- 0.168 RESID 8 (C): ----- -0.222 ----- ----- ----- -0.496 RESID 9 (G): ----- ----- ----- ----- ----- -0.715 RESID 10 (G): ----- ----- ----- ----- ----- 0.624 RESID 11 (I): ----- -0.164 ----- ----- ----- -0.124 RESID 12 (G): ----- ----- ----- ----- ----- 0.872 RESID 13 (Y): ----- -0.155 ----- ----- ----- 0.340 RESID 14 (S): ----- 0.215 ----- ----- ----- 0.577 RESID 15 (G): ----- ----- ----- ----- ----- -0.673 RESID 16 (P): ----- 0.136 ----- ----- ----- ----- RESID 17 (T): ----- 0.097 ----- ----- ----- -0.269 RESID 18 (V): ----- -0.027 ----- ----- ----- -0.443 RESID 19 (C): ----- 0.317 ----- ----- ----- 0.884 RESID 20 (A): ----- 0.276 ----- ----- ----- -0.782 RESID 21 (S): ----- -0.016 ----- ----- ----- 0.036 RESID 22 (G): ----- ----- ----- ----- ----- 0.786 RESID 23 (T): ----- 0.174 ----- ----- ----- 0.532 RESID 24 (T): ----- -0.093 ----- ----- ----- 1.120 RESID 25 (C): ----- -0.096 ----- ----- ----- -0.041 RESID 26 (Q): ----- -0.076 ----- ----- ----- -0.016 RESID 27 (V): ----- 0.035 ----- ----- ----- 0.220 RESID 28 (L): ----- 0.107 ----- ----- ----- -0.090 RESID 29 (N): ----- -0.181 ----- ----- ----- 0.535 RESID 30 (P): ----- -0.240 ----- ----- ----- ----- RESID 31 (Y): ----- -0.319 ----- ----- ----- 0.080 RESID 32 (Y): ----- -0.054 ----- ----- ----- 0.040 RESID 33 (S): ----- 0.281 ----- ----- ----- -2.125 RESID 34 (Q): ----- -0.220 ----- ----- ----- 0.638 RESID 35 (C): ----- -0.086 ----- ----- ----- -0.123 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 40 Average Difference: 0.064 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 32 Average Difference: -0.145 +/- 0.662 ppm