For BMRB entry 19878: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.360 -0.011 RESID 2 (R): H 8.518 8.518 8.352 0.166 RESID 3 (R): HA 4.579 4.579 4.392 0.187 RESID 3 (R): H 8.502 8.502 8.511 -0.009 RESID 4 (R): HA 4.334 4.334 4.491 -0.157 RESID 4 (R): H 8.495 8.495 8.045 0.450 RESID 5 (R): HA 4.070 4.070 4.193 -0.123 RESID 6 (R): HA 4.390 4.390 4.736 -0.346 RESID 6 (R): H 8.815 8.815 8.067 0.748 RESID 9 (C): HA 4.049 4.049 4.333 -0.284 RESID 10 (E): HA 4.365 4.365 4.076 0.289 RESID 11 (D): HA 4.679 4.679 4.348 0.331 RESID 11 (D): H 7.970 7.970 7.878 0.092 RESID 12 (V): HA 4.596 4.596 4.070 0.526 RESID 12 (V): H 7.452 7.452 7.742 -0.290 RESID 13 (N): HA 4.369 4.369 4.450 -0.081 RESID 13 (N): H 7.709 7.709 7.847 -0.138 RESID 14 (G): H 7.550 7.550 8.361 -0.811 RESID 15 (Q): HA 4.554 4.554 4.648 -0.094 RESID 15 (Q): H 8.861 8.861 7.990 0.871 RESID 16 (C): HA 5.233 5.233 5.325 -0.092 RESID 16 (C): H 9.086 9.086 8.609 0.477 RESID 17 (Q): HA 5.105 5.105 4.802 0.303 RESID 17 (Q): H 9.471 9.471 8.951 0.520 RESID 18 (P): HA 4.623 4.623 4.563 0.060 RESID 19 (R): HA 3.927 3.927 4.292 -0.365 RESID 19 (R): H 8.284 8.284 8.454 -0.170 RESID 20 (G): H 8.550 8.550 8.621 -0.071 RESID 21 (N): HA 5.007 5.007 4.944 0.063 RESID 21 (N): H 7.667 7.667 7.651 0.016 RESID 22 (P): HA 4.368 4.368 4.344 0.024 RESID 23 (C): HA 4.820 4.820 4.265 0.555 RESID 23 (C): H 8.354 8.354 7.782 0.572 RESID 24 (L): HA 4.595 4.595 4.343 0.252 RESID 24 (L): H 9.047 9.047 8.549 0.498 RESID 25 (R): HA 4.498 4.498 4.516 -0.018 RESID 25 (R): H 8.252 8.252 8.447 -0.195 RESID 26 (L): HA 4.648 4.648 4.640 0.008 RESID 26 (L): H 7.995 7.995 8.804 -0.809 RESID 27 (R): HA 4.351 4.351 4.541 -0.190 RESID 27 (R): H 8.615 8.615 7.535 1.080 RESID 28 (G): H 8.372 8.372 8.409 -0.037 RESID 29 (A): HA 4.559 4.559 4.216 0.343 RESID 29 (A): H 8.963 8.963 7.772 1.191 RESID 30 (C): HA 5.075 5.075 4.557 0.518 RESID 30 (C): H 8.550 8.550 8.095 0.455 RESID 31 (P): HA 4.492 4.492 4.512 -0.020 RESID 32 (R): HA 4.119 4.119 4.041 0.078 RESID 32 (R): H 8.549 8.549 8.383 0.166 RESID 33 (G): H 9.072 9.072 8.674 0.398 RESID 34 (S): HA 5.177 5.177 4.806 0.371 RESID 34 (S): H 8.285 8.285 7.751 0.534 RESID 35 (R): HA 4.725 4.725 4.648 0.077 RESID 35 (R): H 9.225 9.225 8.570 0.655 RESID 36 (C): HA 4.694 4.694 5.191 -0.497 RESID 36 (C): H 8.578 8.578 8.313 0.265 RESID 37 (C): HA 5.389 5.389 5.355 0.034 RESID 37 (C): H 8.779 8.779 9.155 -0.376 RESID 38 (M): HA 4.694 4.694 5.005 -0.311 RESID 38 (M): H 9.100 9.100 8.142 0.958 RESID 39 (P): HA 4.496 4.496 4.724 -0.228 RESID 40 (T): HA 4.341 4.341 4.381 -0.040 RESID 40 (T): H 8.335 8.335 8.328 0.007 RESID 41 (V): HA 4.147 4.147 4.466 -0.319 RESID 41 (V): H 8.168 8.168 7.891 0.277 RESID 42 (A): HA 4.300 4.300 4.051 0.249 RESID 42 (A): H 8.399 8.399 8.782 -0.383 RESID 43 (A): HA 4.261 4.261 4.095 0.166 RESID 43 (A): H 8.299 8.299 8.257 0.042 N HA C CA CB H RESID 3 (R): ----- 0.187 ----- ----- ----- -0.009 RESID 4 (R): ----- -0.157 ----- ----- ----- 0.450 RESID 5 (R): ----- -0.123 ----- ----- ----- ----- RESID 6 (R): ----- -0.346 ----- ----- ----- 0.748 RESID 9 (C): ----- -0.284 ----- ----- ----- ----- RESID 10 (E): ----- 0.289 ----- ----- ----- ----- RESID 11 (D): ----- 0.331 ----- ----- ----- 0.092 RESID 12 (V): ----- 0.526 ----- ----- ----- -0.290 RESID 13 (N): ----- -0.081 ----- ----- ----- -0.138 RESID 14 (G): ----- ----- ----- ----- ----- -0.811 RESID 15 (Q): ----- -0.094 ----- ----- ----- 0.871 RESID 16 (C): ----- -0.092 ----- ----- ----- 0.477 RESID 17 (Q): ----- 0.303 ----- ----- ----- 0.520 RESID 18 (P): ----- 0.060 ----- ----- ----- ----- RESID 19 (R): ----- -0.365 ----- ----- ----- -0.170 RESID 20 (G): ----- ----- ----- ----- ----- -0.071 RESID 21 (N): ----- 0.063 ----- ----- ----- 0.016 RESID 22 (P): ----- 0.024 ----- ----- ----- ----- RESID 23 (C): ----- 0.555 ----- ----- ----- 0.572 RESID 24 (L): ----- 0.252 ----- ----- ----- 0.498 RESID 25 (R): ----- -0.018 ----- ----- ----- -0.195 RESID 26 (L): ----- 0.008 ----- ----- ----- -0.809 RESID 27 (R): ----- -0.190 ----- ----- ----- 1.080 RESID 28 (G): ----- ----- ----- ----- ----- -0.037 RESID 29 (A): ----- 0.343 ----- ----- ----- 1.191 RESID 30 (C): ----- 0.518 ----- ----- ----- 0.455 RESID 31 (P): ----- -0.020 ----- ----- ----- ----- RESID 32 (R): ----- 0.078 ----- ----- ----- 0.166 RESID 33 (G): ----- ----- ----- ----- ----- 0.398 RESID 34 (S): ----- 0.371 ----- ----- ----- 0.534 RESID 35 (R): ----- 0.077 ----- ----- ----- 0.655 RESID 36 (C): ----- -0.497 ----- ----- ----- 0.265 RESID 37 (C): ----- 0.034 ----- ----- ----- -0.376 RESID 38 (M): ----- -0.311 ----- ----- ----- 0.958 RESID 39 (P): ----- -0.228 ----- ----- ----- ----- RESID 40 (T): ----- -0.040 ----- ----- ----- 0.007 RESID 41 (V): ----- -0.319 ----- ----- ----- 0.277 RESID 42 (A): ----- 0.249 ----- ----- ----- -0.383 RESID 43 (A): ----- 0.166 ----- ----- ----- 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: 0.265 ppm Count: 36 Average Difference: -0.035 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 33 Average Difference: -0.217 +/- 0.488 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.395 -0.046 RESID 2 (R): H 8.518 8.518 8.413 0.105 RESID 3 (R): HA 4.579 4.579 4.370 0.209 RESID 3 (R): H 8.502 8.502 8.722 -0.220 RESID 4 (R): HA 4.334 4.334 4.348 -0.014 RESID 4 (R): H 8.495 8.495 8.354 0.141 RESID 5 (R): HA 4.070 4.070 4.545 -0.475 RESID 6 (R): HA 4.390 4.390 4.189 0.201 RESID 6 (R): H 8.815 8.815 8.167 0.648 RESID 9 (C): HA 4.049 4.049 4.196 -0.147 RESID 10 (E): HA 4.365 4.365 4.104 0.261 RESID 11 (D): HA 4.679 4.679 4.389 0.290 RESID 11 (D): H 7.970 7.970 7.863 0.107 RESID 12 (V): HA 4.596 4.596 4.003 0.593 RESID 12 (V): H 7.452 7.452 7.911 -0.459 RESID 13 (N): HA 4.369 4.369 4.491 -0.122 RESID 13 (N): H 7.709 7.709 7.803 -0.094 RESID 14 (G): H 7.550 7.550 8.115 -0.565 RESID 15 (Q): HA 4.554 4.554 4.649 -0.095 RESID 15 (Q): H 8.861 8.861 8.720 0.141 RESID 16 (C): HA 5.233 5.233 4.900 0.333 RESID 16 (C): H 9.086 9.086 8.918 0.168 RESID 17 (Q): HA 5.105 5.105 4.903 0.202 RESID 17 (Q): H 9.471 9.471 8.478 0.993 RESID 18 (P): HA 4.623 4.623 4.419 0.204 RESID 19 (R): HA 3.927 3.927 4.332 -0.405 RESID 19 (R): H 8.284 8.284 8.631 -0.347 RESID 20 (G): H 8.550 8.550 7.867 0.683 RESID 21 (N): HA 5.007 5.007 5.221 -0.214 RESID 21 (N): H 7.667 7.667 7.844 -0.177 RESID 22 (P): HA 4.368 4.368 4.411 -0.043 RESID 23 (C): HA 4.820 4.820 4.302 0.518 RESID 23 (C): H 8.354 8.354 7.769 0.585 RESID 24 (L): HA 4.595 4.595 4.707 -0.112 RESID 24 (L): H 9.047 9.047 8.160 0.887 RESID 25 (R): HA 4.498 4.498 4.393 0.105 RESID 25 (R): H 8.252 8.252 8.495 -0.243 RESID 26 (L): HA 4.648 4.648 4.584 0.064 RESID 26 (L): H 7.995 7.995 8.994 -0.999 RESID 27 (R): HA 4.351 4.351 4.532 -0.181 RESID 27 (R): H 8.615 8.615 7.504 1.111 RESID 28 (G): H 8.372 8.372 8.497 -0.125 RESID 29 (A): HA 4.559 4.559 4.484 0.075 RESID 29 (A): H 8.963 8.963 7.864 1.099 RESID 30 (C): HA 5.075 5.075 4.712 0.363 RESID 30 (C): H 8.550 8.550 8.014 0.536 RESID 31 (P): HA 4.492 4.492 4.500 -0.008 RESID 32 (R): HA 4.119 4.119 4.100 0.019 RESID 32 (R): H 8.549 8.549 8.643 -0.094 RESID 33 (G): H 9.072 9.072 8.814 0.258 RESID 34 (S): HA 5.177 5.177 5.044 0.133 RESID 34 (S): H 8.285 8.285 7.657 0.628 RESID 35 (R): HA 4.725 4.725 4.677 0.048 RESID 35 (R): H 9.225 9.225 8.718 0.507 RESID 36 (C): HA 4.694 4.694 4.461 0.233 RESID 36 (C): H 8.578 8.578 8.410 0.168 RESID 37 (C): HA 5.389 5.389 5.257 0.132 RESID 37 (C): H 8.779 8.779 9.150 -0.371 RESID 38 (M): HA 4.694 4.694 4.943 -0.249 RESID 38 (M): H 9.100 9.100 8.563 0.537 RESID 39 (P): HA 4.496 4.496 4.652 -0.156 RESID 40 (T): HA 4.341 4.341 4.532 -0.191 RESID 40 (T): H 8.335 8.335 8.293 0.042 RESID 41 (V): HA 4.147 4.147 4.491 -0.344 RESID 41 (V): H 8.168 8.168 7.468 0.700 RESID 42 (A): HA 4.300 4.300 4.666 -0.366 RESID 42 (A): H 8.399 8.399 8.350 0.049 RESID 43 (A): HA 4.261 4.261 4.574 -0.313 RESID 43 (A): H 8.299 8.299 8.420 -0.121 N HA C CA CB H RESID 3 (R): ----- 0.209 ----- ----- ----- -0.220 RESID 4 (R): ----- -0.014 ----- ----- ----- 0.141 RESID 5 (R): ----- -0.475 ----- ----- ----- ----- RESID 6 (R): ----- 0.201 ----- ----- ----- 0.648 RESID 9 (C): ----- -0.147 ----- ----- ----- ----- RESID 10 (E): ----- 0.261 ----- ----- ----- ----- RESID 11 (D): ----- 0.290 ----- ----- ----- 0.107 RESID 12 (V): ----- 0.593 ----- ----- ----- -0.459 RESID 13 (N): ----- -0.122 ----- ----- ----- -0.094 RESID 14 (G): ----- ----- ----- ----- ----- -0.565 RESID 15 (Q): ----- -0.095 ----- ----- ----- 0.141 RESID 16 (C): ----- 0.333 ----- ----- ----- 0.168 RESID 17 (Q): ----- 0.202 ----- ----- ----- 0.993 RESID 18 (P): ----- 0.204 ----- ----- ----- ----- RESID 19 (R): ----- -0.405 ----- ----- ----- -0.347 RESID 20 (G): ----- ----- ----- ----- ----- 0.683 RESID 21 (N): ----- -0.214 ----- ----- ----- -0.177 RESID 22 (P): ----- -0.043 ----- ----- ----- ----- RESID 23 (C): ----- 0.518 ----- ----- ----- 0.585 RESID 24 (L): ----- -0.112 ----- ----- ----- 0.887 RESID 25 (R): ----- 0.105 ----- ----- ----- -0.243 RESID 26 (L): ----- 0.064 ----- ----- ----- -0.999 RESID 27 (R): ----- -0.181 ----- ----- ----- 1.111 RESID 28 (G): ----- ----- ----- ----- ----- -0.125 RESID 29 (A): ----- 0.075 ----- ----- ----- 1.099 RESID 30 (C): ----- 0.363 ----- ----- ----- 0.536 RESID 31 (P): ----- -0.008 ----- ----- ----- ----- RESID 32 (R): ----- 0.019 ----- ----- ----- -0.094 RESID 33 (G): ----- ----- ----- ----- ----- 0.258 RESID 34 (S): ----- 0.133 ----- ----- ----- 0.628 RESID 35 (R): ----- 0.048 ----- ----- ----- 0.507 RESID 36 (C): ----- 0.233 ----- ----- ----- 0.168 RESID 37 (C): ----- 0.132 ----- ----- ----- -0.371 RESID 38 (M): ----- -0.249 ----- ----- ----- 0.537 RESID 39 (P): ----- -0.156 ----- ----- ----- ----- RESID 40 (T): ----- -0.191 ----- ----- ----- 0.042 RESID 41 (V): ----- -0.344 ----- ----- ----- 0.700 RESID 42 (A): ----- -0.366 ----- ----- ----- 0.049 RESID 43 (A): ----- -0.313 ----- ----- ----- -0.121 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 36 Average Difference: -0.014 +/- 0.256 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: 0.532 ppm Count: 33 Average Difference: -0.190 +/- 0.504 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.666 -0.317 RESID 2 (R): H 8.518 8.518 8.595 -0.077 RESID 3 (R): HA 4.579 4.579 3.884 0.695 RESID 3 (R): H 8.502 8.502 8.665 -0.163 RESID 4 (R): HA 4.334 4.334 4.061 0.273 RESID 4 (R): H 8.495 8.495 8.750 -0.255 RESID 5 (R): HA 4.070 4.070 4.328 -0.258 RESID 6 (R): HA 4.390 4.390 4.139 0.251 RESID 6 (R): H 8.815 8.815 8.292 0.523 RESID 9 (C): HA 4.049 4.049 4.335 -0.286 RESID 10 (E): HA 4.365 4.365 4.118 0.247 RESID 11 (D): HA 4.679 4.679 4.420 0.259 RESID 11 (D): H 7.970 7.970 7.734 0.236 RESID 12 (V): HA 4.596 4.596 3.991 0.605 RESID 12 (V): H 7.452 7.452 7.824 -0.372 RESID 13 (N): HA 4.369 4.369 4.519 -0.150 RESID 13 (N): H 7.709 7.709 7.747 -0.038 RESID 14 (G): H 7.550 7.550 8.261 -0.711 RESID 15 (Q): HA 4.554 4.554 4.631 -0.077 RESID 15 (Q): H 8.861 8.861 8.240 0.621 RESID 16 (C): HA 5.233 5.233 4.934 0.299 RESID 16 (C): H 9.086 9.086 8.945 0.141 RESID 17 (Q): HA 5.105 5.105 4.914 0.191 RESID 17 (Q): H 9.471 9.471 8.825 0.646 RESID 18 (P): HA 4.623 4.623 4.480 0.143 RESID 19 (R): HA 3.927 3.927 4.379 -0.452 RESID 19 (R): H 8.284 8.284 8.492 -0.208 RESID 20 (G): H 8.550 8.550 8.615 -0.065 RESID 21 (N): HA 5.007 5.007 4.861 0.146 RESID 21 (N): H 7.667 7.667 7.810 -0.143 RESID 22 (P): HA 4.368 4.368 4.400 -0.032 RESID 23 (C): HA 4.820 4.820 4.249 0.571 RESID 23 (C): H 8.354 8.354 7.580 0.774 RESID 24 (L): HA 4.595 4.595 4.662 -0.067 RESID 24 (L): H 9.047 9.047 8.215 0.832 RESID 25 (R): HA 4.498 4.498 4.004 0.494 RESID 25 (R): H 8.252 8.252 8.397 -0.145 RESID 26 (L): HA 4.648 4.648 4.593 0.055 RESID 26 (L): H 7.995 7.995 8.825 -0.830 RESID 27 (R): HA 4.351 4.351 4.529 -0.178 RESID 27 (R): H 8.615 8.615 7.542 1.073 RESID 28 (G): H 8.372 8.372 8.499 -0.127 RESID 29 (A): HA 4.559 4.559 4.488 0.071 RESID 29 (A): H 8.963 8.963 7.854 1.109 RESID 30 (C): HA 5.075 5.075 4.770 0.305 RESID 30 (C): H 8.550 8.550 8.069 0.481 RESID 31 (P): HA 4.492 4.492 4.582 -0.090 RESID 32 (R): HA 4.119 4.119 4.044 0.075 RESID 32 (R): H 8.549 8.549 8.512 0.037 RESID 33 (G): H 9.072 9.072 8.791 0.281 RESID 34 (S): HA 5.177 5.177 4.921 0.256 RESID 34 (S): H 8.285 8.285 7.713 0.572 RESID 35 (R): HA 4.725 4.725 4.688 0.037 RESID 35 (R): H 9.225 9.225 8.309 0.916 RESID 36 (C): HA 4.694 4.694 4.446 0.248 RESID 36 (C): H 8.578 8.578 8.430 0.148 RESID 37 (C): HA 5.389 5.389 4.753 0.636 RESID 37 (C): H 8.779 8.779 9.233 -0.454 RESID 38 (M): HA 4.694 4.694 4.785 -0.091 RESID 38 (M): H 9.100 9.100 9.008 0.092 RESID 39 (P): HA 4.496 4.496 4.514 -0.018 RESID 40 (T): HA 4.341 4.341 4.424 -0.083 RESID 40 (T): H 8.335 8.335 8.254 0.081 RESID 41 (V): HA 4.147 4.147 4.359 -0.212 RESID 41 (V): H 8.168 8.168 7.379 0.789 RESID 42 (A): HA 4.300 4.300 4.705 -0.405 RESID 42 (A): H 8.399 8.399 8.351 0.049 RESID 43 (A): HA 4.261 4.261 4.457 -0.196 RESID 43 (A): H 8.299 8.299 8.701 -0.402 N HA C CA CB H RESID 3 (R): ----- 0.695 ----- ----- ----- -0.163 RESID 4 (R): ----- 0.273 ----- ----- ----- -0.255 RESID 5 (R): ----- -0.258 ----- ----- ----- ----- RESID 6 (R): ----- 0.251 ----- ----- ----- 0.523 RESID 9 (C): ----- -0.286 ----- ----- ----- ----- RESID 10 (E): ----- 0.247 ----- ----- ----- ----- RESID 11 (D): ----- 0.259 ----- ----- ----- 0.236 RESID 12 (V): ----- 0.605 ----- ----- ----- -0.372 RESID 13 (N): ----- -0.150 ----- ----- ----- -0.038 RESID 14 (G): ----- ----- ----- ----- ----- -0.711 RESID 15 (Q): ----- -0.077 ----- ----- ----- 0.621 RESID 16 (C): ----- 0.299 ----- ----- ----- 0.141 RESID 17 (Q): ----- 0.191 ----- ----- ----- 0.646 RESID 18 (P): ----- 0.143 ----- ----- ----- ----- RESID 19 (R): ----- -0.452 ----- ----- ----- -0.208 RESID 20 (G): ----- ----- ----- ----- ----- -0.065 RESID 21 (N): ----- 0.146 ----- ----- ----- -0.143 RESID 22 (P): ----- -0.032 ----- ----- ----- ----- RESID 23 (C): ----- 0.571 ----- ----- ----- 0.774 RESID 24 (L): ----- -0.067 ----- ----- ----- 0.832 RESID 25 (R): ----- 0.494 ----- ----- ----- -0.145 RESID 26 (L): ----- 0.055 ----- ----- ----- -0.830 RESID 27 (R): ----- -0.178 ----- ----- ----- 1.073 RESID 28 (G): ----- ----- ----- ----- ----- -0.127 RESID 29 (A): ----- 0.071 ----- ----- ----- 1.109 RESID 30 (C): ----- 0.305 ----- ----- ----- 0.481 RESID 31 (P): ----- -0.090 ----- ----- ----- ----- RESID 32 (R): ----- 0.075 ----- ----- ----- 0.037 RESID 33 (G): ----- ----- ----- ----- ----- 0.281 RESID 34 (S): ----- 0.256 ----- ----- ----- 0.572 RESID 35 (R): ----- 0.037 ----- ----- ----- 0.916 RESID 36 (C): ----- 0.248 ----- ----- ----- 0.148 RESID 37 (C): ----- 0.636 ----- ----- ----- -0.454 RESID 38 (M): ----- -0.091 ----- ----- ----- 0.092 RESID 39 (P): ----- -0.018 ----- ----- ----- ----- RESID 40 (T): ----- -0.083 ----- ----- ----- 0.081 RESID 41 (V): ----- -0.212 ----- ----- ----- 0.789 RESID 42 (A): ----- -0.405 ----- ----- ----- 0.049 RESID 43 (A): ----- -0.196 ----- ----- ----- -0.402 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 36 Average Difference: -0.082 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 33 Average Difference: -0.164 +/- 0.499 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.403 -0.054 RESID 2 (R): H 8.518 8.518 8.324 0.194 RESID 3 (R): HA 4.579 4.579 4.459 0.120 RESID 3 (R): H 8.502 8.502 8.588 -0.086 RESID 4 (R): HA 4.334 4.334 4.332 0.002 RESID 4 (R): H 8.495 8.495 8.212 0.283 RESID 5 (R): HA 4.070 4.070 4.544 -0.474 RESID 6 (R): HA 4.390 4.390 4.208 0.182 RESID 6 (R): H 8.815 8.815 8.019 0.796 RESID 9 (C): HA 4.049 4.049 4.380 -0.331 RESID 10 (E): HA 4.365 4.365 4.108 0.257 RESID 11 (D): HA 4.679 4.679 4.353 0.326 RESID 11 (D): H 7.970 7.970 7.956 0.014 RESID 12 (V): HA 4.596 4.596 3.884 0.712 RESID 12 (V): H 7.452 7.452 7.645 -0.193 RESID 13 (N): HA 4.369 4.369 4.463 -0.094 RESID 13 (N): H 7.709 7.709 7.934 -0.225 RESID 14 (G): H 7.550 7.550 7.558 -0.008 RESID 15 (Q): HA 4.554 4.554 4.638 -0.084 RESID 15 (Q): H 8.861 8.861 7.929 0.932 RESID 16 (C): HA 5.233 5.233 5.380 -0.147 RESID 16 (C): H 9.086 9.086 8.632 0.454 RESID 17 (Q): HA 5.105 5.105 4.791 0.314 RESID 17 (Q): H 9.471 9.471 9.037 0.434 RESID 18 (P): HA 4.623 4.623 4.469 0.154 RESID 19 (R): HA 3.927 3.927 4.242 -0.315 RESID 19 (R): H 8.284 8.284 8.453 -0.169 RESID 20 (G): H 8.550 8.550 8.692 -0.142 RESID 21 (N): HA 5.007 5.007 4.953 0.054 RESID 21 (N): H 7.667 7.667 7.638 0.029 RESID 22 (P): HA 4.368 4.368 4.337 0.031 RESID 23 (C): HA 4.820 4.820 4.270 0.550 RESID 23 (C): H 8.354 8.354 7.790 0.564 RESID 24 (L): HA 4.595 4.595 4.307 0.288 RESID 24 (L): H 9.047 9.047 8.679 0.368 RESID 25 (R): HA 4.498 4.498 4.827 -0.329 RESID 25 (R): H 8.252 8.252 8.291 -0.039 RESID 26 (L): HA 4.648 4.648 4.650 -0.002 RESID 26 (L): H 7.995 7.995 8.630 -0.635 RESID 27 (R): HA 4.351 4.351 4.540 -0.189 RESID 27 (R): H 8.615 8.615 7.563 1.052 RESID 28 (G): H 8.372 8.372 8.422 -0.050 RESID 29 (A): HA 4.559 4.559 4.247 0.312 RESID 29 (A): H 8.963 8.963 7.855 1.108 RESID 30 (C): HA 5.075 5.075 4.468 0.607 RESID 30 (C): H 8.550 8.550 8.160 0.390 RESID 31 (P): HA 4.492 4.492 4.477 0.015 RESID 32 (R): HA 4.119 4.119 4.142 -0.023 RESID 32 (R): H 8.549 8.549 8.522 0.027 RESID 33 (G): H 9.072 9.072 8.679 0.393 RESID 34 (S): HA 5.177 5.177 4.816 0.361 RESID 34 (S): H 8.285 8.285 7.831 0.454 RESID 35 (R): HA 4.725 4.725 4.631 0.094 RESID 35 (R): H 9.225 9.225 8.364 0.861 RESID 36 (C): HA 4.694 4.694 5.207 -0.513 RESID 36 (C): H 8.578 8.578 8.318 0.260 RESID 37 (C): HA 5.389 5.389 5.222 0.167 RESID 37 (C): H 8.779 8.779 9.125 -0.346 RESID 38 (M): HA 4.694 4.694 4.859 -0.165 RESID 38 (M): H 9.100 9.100 8.607 0.493 RESID 39 (P): HA 4.496 4.496 4.517 -0.021 RESID 40 (T): HA 4.341 4.341 4.521 -0.180 RESID 40 (T): H 8.335 8.335 8.305 0.030 RESID 41 (V): HA 4.147 4.147 4.252 -0.105 RESID 41 (V): H 8.168 8.168 7.408 0.760 RESID 42 (A): HA 4.300 4.300 4.122 0.178 RESID 42 (A): H 8.399 8.399 8.388 0.011 RESID 43 (A): HA 4.261 4.261 4.469 -0.208 RESID 43 (A): H 8.299 8.299 8.089 0.210 N HA C CA CB H RESID 3 (R): ----- 0.120 ----- ----- ----- -0.086 RESID 4 (R): ----- 0.002 ----- ----- ----- 0.283 RESID 5 (R): ----- -0.474 ----- ----- ----- ----- RESID 6 (R): ----- 0.182 ----- ----- ----- 0.796 RESID 9 (C): ----- -0.331 ----- ----- ----- ----- RESID 10 (E): ----- 0.257 ----- ----- ----- ----- RESID 11 (D): ----- 0.326 ----- ----- ----- 0.014 RESID 12 (V): ----- 0.712 ----- ----- ----- -0.193 RESID 13 (N): ----- -0.094 ----- ----- ----- -0.225 RESID 14 (G): ----- ----- ----- ----- ----- -0.008 RESID 15 (Q): ----- -0.084 ----- ----- ----- 0.932 RESID 16 (C): ----- -0.147 ----- ----- ----- 0.454 RESID 17 (Q): ----- 0.314 ----- ----- ----- 0.434 RESID 18 (P): ----- 0.154 ----- ----- ----- ----- RESID 19 (R): ----- -0.315 ----- ----- ----- -0.169 RESID 20 (G): ----- ----- ----- ----- ----- -0.142 RESID 21 (N): ----- 0.054 ----- ----- ----- 0.029 RESID 22 (P): ----- 0.031 ----- ----- ----- ----- RESID 23 (C): ----- 0.550 ----- ----- ----- 0.564 RESID 24 (L): ----- 0.288 ----- ----- ----- 0.368 RESID 25 (R): ----- -0.329 ----- ----- ----- -0.039 RESID 26 (L): ----- -0.002 ----- ----- ----- -0.635 RESID 27 (R): ----- -0.189 ----- ----- ----- 1.052 RESID 28 (G): ----- ----- ----- ----- ----- -0.050 RESID 29 (A): ----- 0.312 ----- ----- ----- 1.108 RESID 30 (C): ----- 0.607 ----- ----- ----- 0.390 RESID 31 (P): ----- 0.015 ----- ----- ----- ----- RESID 32 (R): ----- -0.023 ----- ----- ----- 0.027 RESID 33 (G): ----- ----- ----- ----- ----- 0.393 RESID 34 (S): ----- 0.361 ----- ----- ----- 0.454 RESID 35 (R): ----- 0.094 ----- ----- ----- 0.861 RESID 36 (C): ----- -0.513 ----- ----- ----- 0.260 RESID 37 (C): ----- 0.167 ----- ----- ----- -0.346 RESID 38 (M): ----- -0.165 ----- ----- ----- 0.493 RESID 39 (P): ----- -0.021 ----- ----- ----- ----- RESID 40 (T): ----- -0.180 ----- ----- ----- 0.030 RESID 41 (V): ----- -0.105 ----- ----- ----- 0.760 RESID 42 (A): ----- 0.178 ----- ----- ----- 0.011 RESID 43 (A): ----- -0.208 ----- ----- ----- 0.210 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 36 Average Difference: -0.041 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 33 Average Difference: -0.249 +/- 0.419 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.583 -0.234 RESID 2 (R): H 8.518 8.518 8.138 0.380 RESID 3 (R): HA 4.579 4.579 4.318 0.261 RESID 3 (R): H 8.502 8.502 8.308 0.194 RESID 4 (R): HA 4.334 4.334 4.246 0.088 RESID 4 (R): H 8.495 8.495 8.349 0.146 RESID 5 (R): HA 4.070 4.070 3.963 0.107 RESID 6 (R): HA 4.390 4.390 4.174 0.216 RESID 6 (R): H 8.815 8.815 7.759 1.056 RESID 9 (C): HA 4.049 4.049 4.364 -0.315 RESID 10 (E): HA 4.365 4.365 4.139 0.226 RESID 11 (D): HA 4.679 4.679 4.387 0.292 RESID 11 (D): H 7.970 7.970 7.805 0.165 RESID 12 (V): HA 4.596 4.596 3.978 0.618 RESID 12 (V): H 7.452 7.452 7.764 -0.312 RESID 13 (N): HA 4.369 4.369 4.519 -0.150 RESID 13 (N): H 7.709 7.709 7.789 -0.080 RESID 14 (G): H 7.550 7.550 8.102 -0.552 RESID 15 (Q): HA 4.554 4.554 4.674 -0.120 RESID 15 (Q): H 8.861 8.861 8.175 0.686 RESID 16 (C): HA 5.233 5.233 5.257 -0.024 RESID 16 (C): H 9.086 9.086 8.689 0.397 RESID 17 (Q): HA 5.105 5.105 4.843 0.262 RESID 17 (Q): H 9.471 9.471 8.981 0.490 RESID 18 (P): HA 4.623 4.623 4.432 0.191 RESID 19 (R): HA 3.927 3.927 4.233 -0.306 RESID 19 (R): H 8.284 8.284 8.421 -0.137 RESID 20 (G): H 8.550 8.550 8.597 -0.047 RESID 21 (N): HA 5.007 5.007 4.954 0.053 RESID 21 (N): H 7.667 7.667 7.792 -0.125 RESID 22 (P): HA 4.368 4.368 4.412 -0.044 RESID 23 (C): HA 4.820 4.820 4.219 0.601 RESID 23 (C): H 8.354 8.354 7.762 0.592 RESID 24 (L): HA 4.595 4.595 4.516 0.079 RESID 24 (L): H 9.047 9.047 8.277 0.770 RESID 25 (R): HA 4.498 4.498 4.139 0.359 RESID 25 (R): H 8.252 8.252 8.337 -0.085 RESID 26 (L): HA 4.648 4.648 4.491 0.157 RESID 26 (L): H 7.995 7.995 8.965 -0.970 RESID 27 (R): HA 4.351 4.351 4.516 -0.165 RESID 27 (R): H 8.615 8.615 7.486 1.129 RESID 28 (G): H 8.372 8.372 8.429 -0.057 RESID 29 (A): HA 4.559 4.559 4.627 -0.068 RESID 29 (A): H 8.963 8.963 7.361 1.602 RESID 30 (C): HA 5.075 5.075 4.885 0.190 RESID 30 (C): H 8.550 8.550 7.827 0.723 RESID 31 (P): HA 4.492 4.492 4.546 -0.054 RESID 32 (R): HA 4.119 4.119 4.125 -0.005 RESID 32 (R): H 8.549 8.549 8.571 -0.022 RESID 33 (G): H 9.072 9.072 8.816 0.256 RESID 34 (S): HA 5.177 5.177 4.847 0.330 RESID 34 (S): H 8.285 8.285 7.741 0.544 RESID 35 (R): HA 4.725 4.725 4.663 0.062 RESID 35 (R): H 9.225 9.225 8.598 0.627 RESID 36 (C): HA 4.694 4.694 5.216 -0.522 RESID 36 (C): H 8.578 8.578 8.298 0.280 RESID 37 (C): HA 5.389 5.389 5.226 0.163 RESID 37 (C): H 8.779 8.779 9.241 -0.462 RESID 38 (M): HA 4.694 4.694 5.062 -0.368 RESID 38 (M): H 9.100 9.100 8.650 0.450 RESID 39 (P): HA 4.496 4.496 4.703 -0.207 RESID 40 (T): HA 4.341 4.341 4.408 -0.067 RESID 40 (T): H 8.335 8.335 8.200 0.135 RESID 41 (V): HA 4.147 4.147 4.143 0.004 RESID 41 (V): H 8.168 8.168 7.550 0.618 RESID 42 (A): HA 4.300 4.300 4.683 -0.383 RESID 42 (A): H 8.399 8.399 8.315 0.084 RESID 43 (A): HA 4.261 4.261 4.036 0.225 RESID 43 (A): H 8.299 8.299 8.849 -0.550 N HA C CA CB H RESID 3 (R): ----- 0.261 ----- ----- ----- 0.194 RESID 4 (R): ----- 0.088 ----- ----- ----- 0.146 RESID 5 (R): ----- 0.107 ----- ----- ----- ----- RESID 6 (R): ----- 0.216 ----- ----- ----- 1.056 RESID 9 (C): ----- -0.315 ----- ----- ----- ----- RESID 10 (E): ----- 0.226 ----- ----- ----- ----- RESID 11 (D): ----- 0.292 ----- ----- ----- 0.165 RESID 12 (V): ----- 0.618 ----- ----- ----- -0.312 RESID 13 (N): ----- -0.150 ----- ----- ----- -0.080 RESID 14 (G): ----- ----- ----- ----- ----- -0.552 RESID 15 (Q): ----- -0.120 ----- ----- ----- 0.686 RESID 16 (C): ----- -0.024 ----- ----- ----- 0.397 RESID 17 (Q): ----- 0.262 ----- ----- ----- 0.490 RESID 18 (P): ----- 0.191 ----- ----- ----- ----- RESID 19 (R): ----- -0.306 ----- ----- ----- -0.137 RESID 20 (G): ----- ----- ----- ----- ----- -0.047 RESID 21 (N): ----- 0.053 ----- ----- ----- -0.125 RESID 22 (P): ----- -0.044 ----- ----- ----- ----- RESID 23 (C): ----- 0.601 ----- ----- ----- 0.592 RESID 24 (L): ----- 0.079 ----- ----- ----- 0.770 RESID 25 (R): ----- 0.359 ----- ----- ----- -0.085 RESID 26 (L): ----- 0.157 ----- ----- ----- -0.970 RESID 27 (R): ----- -0.165 ----- ----- ----- 1.129 RESID 28 (G): ----- ----- ----- ----- ----- -0.057 RESID 29 (A): ----- -0.068 ----- ----- ----- 1.602 RESID 30 (C): ----- 0.190 ----- ----- ----- 0.723 RESID 31 (P): ----- -0.054 ----- ----- ----- ----- RESID 32 (R): ----- -0.005 ----- ----- ----- -0.022 RESID 33 (G): ----- ----- ----- ----- ----- 0.256 RESID 34 (S): ----- 0.330 ----- ----- ----- 0.544 RESID 35 (R): ----- 0.062 ----- ----- ----- 0.627 RESID 36 (C): ----- -0.522 ----- ----- ----- 0.280 RESID 37 (C): ----- 0.163 ----- ----- ----- -0.462 RESID 38 (M): ----- -0.368 ----- ----- ----- 0.450 RESID 39 (P): ----- -0.207 ----- ----- ----- ----- RESID 40 (T): ----- -0.067 ----- ----- ----- 0.135 RESID 41 (V): ----- 0.004 ----- ----- ----- 0.618 RESID 42 (A): ----- -0.383 ----- ----- ----- 0.084 RESID 43 (A): ----- 0.225 ----- ----- ----- -0.550 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 36 Average Difference: -0.040 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 33 Average Difference: -0.240 +/- 0.530 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.616 -0.267 RESID 2 (R): H 8.518 8.518 8.339 0.179 RESID 3 (R): HA 4.579 4.579 4.130 0.449 RESID 3 (R): H 8.502 8.502 8.745 -0.243 RESID 4 (R): HA 4.334 4.334 4.408 -0.074 RESID 4 (R): H 8.495 8.495 8.210 0.285 RESID 5 (R): HA 4.070 4.070 4.538 -0.468 RESID 6 (R): HA 4.390 4.390 4.148 0.242 RESID 6 (R): H 8.815 8.815 8.088 0.727 RESID 9 (C): HA 4.049 4.049 4.368 -0.319 RESID 10 (E): HA 4.365 4.365 4.133 0.232 RESID 11 (D): HA 4.679 4.679 4.386 0.293 RESID 11 (D): H 7.970 7.970 7.894 0.076 RESID 12 (V): HA 4.596 4.596 3.990 0.606 RESID 12 (V): H 7.452 7.452 7.786 -0.334 RESID 13 (N): HA 4.369 4.369 4.508 -0.139 RESID 13 (N): H 7.709 7.709 7.788 -0.079 RESID 14 (G): H 7.550 7.550 8.123 -0.573 RESID 15 (Q): HA 4.554 4.554 4.629 -0.075 RESID 15 (Q): H 8.861 8.861 8.436 0.425 RESID 16 (C): HA 5.233 5.233 4.990 0.243 RESID 16 (C): H 9.086 9.086 8.963 0.123 RESID 17 (Q): HA 5.105 5.105 4.778 0.327 RESID 17 (Q): H 9.471 9.471 8.618 0.853 RESID 18 (P): HA 4.623 4.623 4.515 0.108 RESID 19 (R): HA 3.927 3.927 4.399 -0.472 RESID 19 (R): H 8.284 8.284 8.552 -0.268 RESID 20 (G): H 8.550 8.550 7.963 0.587 RESID 21 (N): HA 5.007 5.007 5.179 -0.172 RESID 21 (N): H 7.667 7.667 7.806 -0.139 RESID 22 (P): HA 4.368 4.368 4.456 -0.088 RESID 23 (C): HA 4.820 4.820 4.250 0.570 RESID 23 (C): H 8.354 8.354 7.405 0.949 RESID 24 (L): HA 4.595 4.595 4.622 -0.027 RESID 24 (L): H 9.047 9.047 8.184 0.863 RESID 25 (R): HA 4.498 4.498 4.405 0.093 RESID 25 (R): H 8.252 8.252 8.390 -0.138 RESID 26 (L): HA 4.648 4.648 4.641 0.007 RESID 26 (L): H 7.995 7.995 8.609 -0.614 RESID 27 (R): HA 4.351 4.351 4.523 -0.172 RESID 27 (R): H 8.615 8.615 7.539 1.076 RESID 28 (G): H 8.372 8.372 8.505 -0.133 RESID 29 (A): HA 4.559 4.559 4.313 0.246 RESID 29 (A): H 8.963 8.963 7.924 1.039 RESID 30 (C): HA 5.075 5.075 4.716 0.359 RESID 30 (C): H 8.550 8.550 7.995 0.555 RESID 31 (P): HA 4.492 4.492 4.506 -0.014 RESID 32 (R): HA 4.119 4.119 4.110 0.009 RESID 32 (R): H 8.549 8.549 8.636 -0.087 RESID 33 (G): H 9.072 9.072 8.732 0.340 RESID 34 (S): HA 5.177 5.177 4.761 0.416 RESID 34 (S): H 8.285 8.285 7.749 0.536 RESID 35 (R): HA 4.725 4.725 4.749 -0.024 RESID 35 (R): H 9.225 9.225 8.842 0.383 RESID 36 (C): HA 4.694 4.694 4.469 0.225 RESID 36 (C): H 8.578 8.578 8.383 0.195 RESID 37 (C): HA 5.389 5.389 5.170 0.219 RESID 37 (C): H 8.779 8.779 9.188 -0.409 RESID 38 (M): HA 4.694 4.694 4.902 -0.208 RESID 38 (M): H 9.100 9.100 8.379 0.721 RESID 39 (P): HA 4.496 4.496 4.660 -0.164 RESID 40 (T): HA 4.341 4.341 4.501 -0.160 RESID 40 (T): H 8.335 8.335 8.269 0.066 RESID 41 (V): HA 4.147 4.147 4.503 -0.356 RESID 41 (V): H 8.168 8.168 7.881 0.287 RESID 42 (A): HA 4.300 4.300 4.662 -0.362 RESID 42 (A): H 8.399 8.399 8.212 0.187 RESID 43 (A): HA 4.261 4.261 4.757 -0.496 RESID 43 (A): H 8.299 8.299 8.347 -0.048 N HA C CA CB H RESID 3 (R): ----- 0.449 ----- ----- ----- -0.243 RESID 4 (R): ----- -0.074 ----- ----- ----- 0.285 RESID 5 (R): ----- -0.468 ----- ----- ----- ----- RESID 6 (R): ----- 0.242 ----- ----- ----- 0.727 RESID 9 (C): ----- -0.319 ----- ----- ----- ----- RESID 10 (E): ----- 0.232 ----- ----- ----- ----- RESID 11 (D): ----- 0.293 ----- ----- ----- 0.076 RESID 12 (V): ----- 0.606 ----- ----- ----- -0.334 RESID 13 (N): ----- -0.139 ----- ----- ----- -0.079 RESID 14 (G): ----- ----- ----- ----- ----- -0.573 RESID 15 (Q): ----- -0.075 ----- ----- ----- 0.425 RESID 16 (C): ----- 0.243 ----- ----- ----- 0.123 RESID 17 (Q): ----- 0.327 ----- ----- ----- 0.853 RESID 18 (P): ----- 0.108 ----- ----- ----- ----- RESID 19 (R): ----- -0.472 ----- ----- ----- -0.268 RESID 20 (G): ----- ----- ----- ----- ----- 0.587 RESID 21 (N): ----- -0.172 ----- ----- ----- -0.139 RESID 22 (P): ----- -0.088 ----- ----- ----- ----- RESID 23 (C): ----- 0.570 ----- ----- ----- 0.949 RESID 24 (L): ----- -0.027 ----- ----- ----- 0.863 RESID 25 (R): ----- 0.093 ----- ----- ----- -0.138 RESID 26 (L): ----- 0.007 ----- ----- ----- -0.614 RESID 27 (R): ----- -0.172 ----- ----- ----- 1.076 RESID 28 (G): ----- ----- ----- ----- ----- -0.133 RESID 29 (A): ----- 0.246 ----- ----- ----- 1.039 RESID 30 (C): ----- 0.359 ----- ----- ----- 0.555 RESID 31 (P): ----- -0.014 ----- ----- ----- ----- RESID 32 (R): ----- 0.009 ----- ----- ----- -0.087 RESID 33 (G): ----- ----- ----- ----- ----- 0.340 RESID 34 (S): ----- 0.416 ----- ----- ----- 0.536 RESID 35 (R): ----- -0.024 ----- ----- ----- 0.383 RESID 36 (C): ----- 0.225 ----- ----- ----- 0.195 RESID 37 (C): ----- 0.219 ----- ----- ----- -0.409 RESID 38 (M): ----- -0.208 ----- ----- ----- 0.721 RESID 39 (P): ----- -0.164 ----- ----- ----- ----- RESID 40 (T): ----- -0.160 ----- ----- ----- 0.066 RESID 41 (V): ----- -0.356 ----- ----- ----- 0.287 RESID 42 (A): ----- -0.362 ----- ----- ----- 0.187 RESID 43 (A): ----- -0.496 ----- ----- ----- -0.048 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 36 Average Difference: -0.016 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 33 Average Difference: -0.224 +/- 0.463 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.696 -0.347 RESID 2 (R): H 8.518 8.518 8.786 -0.268 RESID 3 (R): HA 4.579 4.579 4.453 0.126 RESID 3 (R): H 8.502 8.502 8.541 -0.039 RESID 4 (R): HA 4.334 4.334 4.269 0.065 RESID 4 (R): H 8.495 8.495 8.439 0.056 RESID 5 (R): HA 4.070 4.070 3.970 0.100 RESID 6 (R): HA 4.390 4.390 4.047 0.343 RESID 6 (R): H 8.815 8.815 8.285 0.530 RESID 9 (C): HA 4.049 4.049 4.370 -0.321 RESID 10 (E): HA 4.365 4.365 4.196 0.169 RESID 11 (D): HA 4.679 4.679 4.466 0.213 RESID 11 (D): H 7.970 7.970 8.003 -0.033 RESID 12 (V): HA 4.596 4.596 3.950 0.646 RESID 12 (V): H 7.452 7.452 7.798 -0.345 RESID 13 (N): HA 4.369 4.369 4.463 -0.094 RESID 13 (N): H 7.709 7.709 7.877 -0.168 RESID 14 (G): H 7.550 7.550 7.565 -0.015 RESID 15 (Q): HA 4.554 4.554 4.598 -0.044 RESID 15 (Q): H 8.861 8.861 8.016 0.845 RESID 16 (C): HA 5.233 5.233 5.380 -0.147 RESID 16 (C): H 9.086 9.086 8.630 0.456 RESID 17 (Q): HA 5.105 5.105 4.790 0.315 RESID 17 (Q): H 9.471 9.471 9.044 0.427 RESID 18 (P): HA 4.623 4.623 4.467 0.156 RESID 19 (R): HA 3.927 3.927 4.244 -0.317 RESID 19 (R): H 8.284 8.284 8.445 -0.161 RESID 20 (G): H 8.550 8.550 8.698 -0.148 RESID 21 (N): HA 5.007 5.007 4.955 0.052 RESID 21 (N): H 7.667 7.667 7.641 0.026 RESID 22 (P): HA 4.368 4.368 4.338 0.030 RESID 23 (C): HA 4.820 4.820 4.271 0.549 RESID 23 (C): H 8.354 8.354 7.790 0.564 RESID 24 (L): HA 4.595 4.595 4.309 0.286 RESID 24 (L): H 9.047 9.047 8.686 0.361 RESID 25 (R): HA 4.498 4.498 4.829 -0.331 RESID 25 (R): H 8.252 8.252 8.290 -0.038 RESID 26 (L): HA 4.648 4.648 4.652 -0.004 RESID 26 (L): H 7.995 7.995 8.630 -0.635 RESID 27 (R): HA 4.351 4.351 4.539 -0.188 RESID 27 (R): H 8.615 8.615 7.571 1.044 RESID 28 (G): H 8.372 8.372 8.428 -0.056 RESID 29 (A): HA 4.559 4.559 4.247 0.312 RESID 29 (A): H 8.963 8.963 7.907 1.056 RESID 30 (C): HA 5.075 5.075 4.484 0.591 RESID 30 (C): H 8.550 8.550 8.143 0.407 RESID 31 (P): HA 4.492 4.492 4.476 0.016 RESID 32 (R): HA 4.119 4.119 4.151 -0.032 RESID 32 (R): H 8.549 8.549 8.602 -0.053 RESID 33 (G): H 9.072 9.072 8.863 0.209 RESID 34 (S): HA 5.177 5.177 4.868 0.309 RESID 34 (S): H 8.285 8.285 7.762 0.523 RESID 35 (R): HA 4.725 4.725 4.603 0.122 RESID 35 (R): H 9.225 9.225 8.417 0.808 RESID 36 (C): HA 4.694 4.694 5.211 -0.517 RESID 36 (C): H 8.578 8.578 8.319 0.259 RESID 37 (C): HA 5.389 5.389 5.224 0.165 RESID 37 (C): H 8.779 8.779 9.127 -0.348 RESID 38 (M): HA 4.694 4.694 4.860 -0.166 RESID 38 (M): H 9.100 9.100 8.606 0.494 RESID 39 (P): HA 4.496 4.496 4.721 -0.225 RESID 40 (T): HA 4.341 4.341 4.514 -0.173 RESID 40 (T): H 8.335 8.335 8.308 0.027 RESID 41 (V): HA 4.147 4.147 4.543 -0.396 RESID 41 (V): H 8.168 8.168 7.555 0.613 RESID 42 (A): HA 4.300 4.300 4.543 -0.243 RESID 42 (A): H 8.399 8.399 8.353 0.046 RESID 43 (A): HA 4.261 4.261 4.355 -0.094 RESID 43 (A): H 8.299 8.299 8.252 0.047 N HA C CA CB H RESID 3 (R): ----- 0.126 ----- ----- ----- -0.039 RESID 4 (R): ----- 0.065 ----- ----- ----- 0.056 RESID 5 (R): ----- 0.100 ----- ----- ----- ----- RESID 6 (R): ----- 0.343 ----- ----- ----- 0.530 RESID 9 (C): ----- -0.321 ----- ----- ----- ----- RESID 10 (E): ----- 0.169 ----- ----- ----- ----- RESID 11 (D): ----- 0.213 ----- ----- ----- -0.033 RESID 12 (V): ----- 0.646 ----- ----- ----- -0.345 RESID 13 (N): ----- -0.094 ----- ----- ----- -0.168 RESID 14 (G): ----- ----- ----- ----- ----- -0.015 RESID 15 (Q): ----- -0.044 ----- ----- ----- 0.845 RESID 16 (C): ----- -0.147 ----- ----- ----- 0.456 RESID 17 (Q): ----- 0.315 ----- ----- ----- 0.427 RESID 18 (P): ----- 0.156 ----- ----- ----- ----- RESID 19 (R): ----- -0.317 ----- ----- ----- -0.161 RESID 20 (G): ----- ----- ----- ----- ----- -0.148 RESID 21 (N): ----- 0.052 ----- ----- ----- 0.026 RESID 22 (P): ----- 0.030 ----- ----- ----- ----- RESID 23 (C): ----- 0.549 ----- ----- ----- 0.564 RESID 24 (L): ----- 0.286 ----- ----- ----- 0.361 RESID 25 (R): ----- -0.331 ----- ----- ----- -0.038 RESID 26 (L): ----- -0.004 ----- ----- ----- -0.635 RESID 27 (R): ----- -0.188 ----- ----- ----- 1.044 RESID 28 (G): ----- ----- ----- ----- ----- -0.056 RESID 29 (A): ----- 0.312 ----- ----- ----- 1.056 RESID 30 (C): ----- 0.591 ----- ----- ----- 0.407 RESID 31 (P): ----- 0.016 ----- ----- ----- ----- RESID 32 (R): ----- -0.032 ----- ----- ----- -0.053 RESID 33 (G): ----- ----- ----- ----- ----- 0.209 RESID 34 (S): ----- 0.309 ----- ----- ----- 0.523 RESID 35 (R): ----- 0.122 ----- ----- ----- 0.808 RESID 36 (C): ----- -0.517 ----- ----- ----- 0.259 RESID 37 (C): ----- 0.165 ----- ----- ----- -0.348 RESID 38 (M): ----- -0.166 ----- ----- ----- 0.494 RESID 39 (P): ----- -0.225 ----- ----- ----- ----- RESID 40 (T): ----- -0.173 ----- ----- ----- 0.027 RESID 41 (V): ----- -0.396 ----- ----- ----- 0.613 RESID 42 (A): ----- -0.243 ----- ----- ----- 0.046 RESID 43 (A): ----- -0.094 ----- ----- ----- 0.047 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 36 Average Difference: -0.026 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 33 Average Difference: -0.197 +/- 0.411 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.577 -0.228 RESID 2 (R): H 8.518 8.518 8.817 -0.299 RESID 3 (R): HA 4.579 4.579 3.997 0.582 RESID 3 (R): H 8.502 8.502 8.732 -0.230 RESID 4 (R): HA 4.334 4.334 4.406 -0.072 RESID 4 (R): H 8.495 8.495 8.297 0.198 RESID 5 (R): HA 4.070 4.070 4.588 -0.518 RESID 6 (R): HA 4.390 4.390 4.166 0.224 RESID 6 (R): H 8.815 8.815 8.114 0.701 RESID 9 (C): HA 4.049 4.049 4.364 -0.315 RESID 10 (E): HA 4.365 4.365 4.202 0.163 RESID 11 (D): HA 4.679 4.679 4.401 0.278 RESID 11 (D): H 7.970 7.970 7.811 0.159 RESID 12 (V): HA 4.596 4.596 4.071 0.525 RESID 12 (V): H 7.452 7.452 7.553 -0.101 RESID 13 (N): HA 4.369 4.369 4.508 -0.139 RESID 13 (N): H 7.709 7.709 7.931 -0.222 RESID 14 (G): H 7.550 7.550 8.010 -0.460 RESID 15 (Q): HA 4.554 4.554 4.617 -0.063 RESID 15 (Q): H 8.861 8.861 8.447 0.414 RESID 16 (C): HA 5.233 5.233 4.435 0.798 RESID 16 (C): H 9.086 9.086 8.946 0.140 RESID 17 (Q): HA 5.105 5.105 4.813 0.292 RESID 17 (Q): H 9.471 9.471 8.936 0.535 RESID 18 (P): HA 4.623 4.623 4.508 0.115 RESID 19 (R): HA 3.927 3.927 4.501 -0.574 RESID 19 (R): H 8.284 8.284 8.488 -0.204 RESID 20 (G): H 8.550 8.550 8.340 0.210 RESID 21 (N): HA 5.007 5.007 5.117 -0.110 RESID 21 (N): H 7.667 7.667 7.709 -0.042 RESID 22 (P): HA 4.368 4.368 4.453 -0.085 RESID 23 (C): HA 4.820 4.820 4.498 0.322 RESID 23 (C): H 8.354 8.354 7.797 0.557 RESID 24 (L): HA 4.595 4.595 4.660 -0.065 RESID 24 (L): H 9.047 9.047 8.311 0.736 RESID 25 (R): HA 4.498 4.498 4.729 -0.231 RESID 25 (R): H 8.252 8.252 8.284 -0.032 RESID 26 (L): HA 4.648 4.648 4.704 -0.056 RESID 26 (L): H 7.995 7.995 8.751 -0.756 RESID 27 (R): HA 4.351 4.351 4.538 -0.187 RESID 27 (R): H 8.615 8.615 7.644 0.971 RESID 28 (G): H 8.372 8.372 8.268 0.104 RESID 29 (A): HA 4.559 4.559 4.019 0.540 RESID 29 (A): H 8.963 8.963 8.403 0.560 RESID 30 (C): HA 5.075 5.075 4.877 0.198 RESID 30 (C): H 8.550 8.550 8.009 0.541 RESID 31 (P): HA 4.492 4.492 4.503 -0.011 RESID 32 (R): HA 4.119 4.119 4.135 -0.016 RESID 32 (R): H 8.549 8.549 8.619 -0.070 RESID 33 (G): H 9.072 9.072 8.728 0.344 RESID 34 (S): HA 5.177 5.177 4.710 0.467 RESID 34 (S): H 8.285 8.285 7.713 0.572 RESID 35 (R): HA 4.725 4.725 4.595 0.130 RESID 35 (R): H 9.225 9.225 8.791 0.434 RESID 36 (C): HA 4.694 4.694 4.488 0.206 RESID 36 (C): H 8.578 8.578 8.520 0.058 RESID 37 (C): HA 5.389 5.389 5.121 0.268 RESID 37 (C): H 8.779 8.779 9.129 -0.350 RESID 38 (M): HA 4.694 4.694 4.820 -0.126 RESID 38 (M): H 9.100 9.100 8.354 0.746 RESID 39 (P): HA 4.496 4.496 4.628 -0.132 RESID 40 (T): HA 4.341 4.341 4.406 -0.065 RESID 40 (T): H 8.335 8.335 8.159 0.176 RESID 41 (V): HA 4.147 4.147 4.097 0.050 RESID 41 (V): H 8.168 8.168 7.284 0.884 RESID 42 (A): HA 4.300 4.300 4.594 -0.294 RESID 42 (A): H 8.399 8.399 8.425 -0.026 RESID 43 (A): HA 4.261 4.261 4.746 -0.485 RESID 43 (A): H 8.299 8.299 8.699 -0.400 N HA C CA CB H RESID 3 (R): ----- 0.582 ----- ----- ----- -0.230 RESID 4 (R): ----- -0.072 ----- ----- ----- 0.198 RESID 5 (R): ----- -0.518 ----- ----- ----- ----- RESID 6 (R): ----- 0.224 ----- ----- ----- 0.701 RESID 9 (C): ----- -0.315 ----- ----- ----- ----- RESID 10 (E): ----- 0.163 ----- ----- ----- ----- RESID 11 (D): ----- 0.278 ----- ----- ----- 0.159 RESID 12 (V): ----- 0.525 ----- ----- ----- -0.101 RESID 13 (N): ----- -0.139 ----- ----- ----- -0.222 RESID 14 (G): ----- ----- ----- ----- ----- -0.460 RESID 15 (Q): ----- -0.063 ----- ----- ----- 0.414 RESID 16 (C): ----- 0.798 ----- ----- ----- 0.140 RESID 17 (Q): ----- 0.292 ----- ----- ----- 0.535 RESID 18 (P): ----- 0.115 ----- ----- ----- ----- RESID 19 (R): ----- -0.574 ----- ----- ----- -0.204 RESID 20 (G): ----- ----- ----- ----- ----- 0.210 RESID 21 (N): ----- -0.110 ----- ----- ----- -0.042 RESID 22 (P): ----- -0.085 ----- ----- ----- ----- RESID 23 (C): ----- 0.322 ----- ----- ----- 0.557 RESID 24 (L): ----- -0.065 ----- ----- ----- 0.736 RESID 25 (R): ----- -0.231 ----- ----- ----- -0.032 RESID 26 (L): ----- -0.056 ----- ----- ----- -0.756 RESID 27 (R): ----- -0.187 ----- ----- ----- 0.971 RESID 28 (G): ----- ----- ----- ----- ----- 0.104 RESID 29 (A): ----- 0.540 ----- ----- ----- 0.560 RESID 30 (C): ----- 0.198 ----- ----- ----- 0.541 RESID 31 (P): ----- -0.011 ----- ----- ----- ----- RESID 32 (R): ----- -0.016 ----- ----- ----- -0.070 RESID 33 (G): ----- ----- ----- ----- ----- 0.344 RESID 34 (S): ----- 0.467 ----- ----- ----- 0.572 RESID 35 (R): ----- 0.130 ----- ----- ----- 0.434 RESID 36 (C): ----- 0.206 ----- ----- ----- 0.058 RESID 37 (C): ----- 0.268 ----- ----- ----- -0.350 RESID 38 (M): ----- -0.126 ----- ----- ----- 0.746 RESID 39 (P): ----- -0.132 ----- ----- ----- ----- RESID 40 (T): ----- -0.065 ----- ----- ----- 0.176 RESID 41 (V): ----- 0.050 ----- ----- ----- 0.884 RESID 42 (A): ----- -0.294 ----- ----- ----- -0.026 RESID 43 (A): ----- -0.485 ----- ----- ----- -0.400 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: 36 Average Difference: -0.038 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 33 Average Difference: -0.177 +/- 0.425 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 3.969 0.380 RESID 2 (R): H 8.518 8.518 8.245 0.273 RESID 3 (R): HA 4.579 4.579 4.294 0.285 RESID 3 (R): H 8.502 8.502 8.486 0.016 RESID 4 (R): HA 4.334 4.334 4.190 0.144 RESID 4 (R): H 8.495 8.495 8.117 0.378 RESID 5 (R): HA 4.070 4.070 3.918 0.152 RESID 6 (R): HA 4.390 4.390 4.213 0.177 RESID 6 (R): H 8.815 8.815 7.844 0.971 RESID 9 (C): HA 4.049 4.049 4.352 -0.303 RESID 10 (E): HA 4.365 4.365 4.093 0.272 RESID 11 (D): HA 4.679 4.679 4.364 0.315 RESID 11 (D): H 7.970 7.970 7.917 0.053 RESID 12 (V): HA 4.596 4.596 4.029 0.567 RESID 12 (V): H 7.452 7.452 7.780 -0.328 RESID 13 (N): HA 4.369 4.369 4.511 -0.142 RESID 13 (N): H 7.709 7.709 7.416 0.293 RESID 14 (G): H 7.550 7.550 8.237 -0.687 RESID 15 (Q): HA 4.554 4.554 4.695 -0.141 RESID 15 (Q): H 8.861 8.861 8.502 0.359 RESID 16 (C): HA 5.233 5.233 5.247 -0.014 RESID 16 (C): H 9.086 9.086 8.692 0.394 RESID 17 (Q): HA 5.105 5.105 4.857 0.248 RESID 17 (Q): H 9.471 9.471 8.482 0.989 RESID 18 (P): HA 4.623 4.623 4.399 0.224 RESID 19 (R): HA 3.927 3.927 4.356 -0.429 RESID 19 (R): H 8.284 8.284 8.429 -0.145 RESID 20 (G): H 8.550 8.550 7.897 0.653 RESID 21 (N): HA 5.007 5.007 5.178 -0.171 RESID 21 (N): H 7.667 7.667 7.757 -0.090 RESID 22 (P): HA 4.368 4.368 4.487 -0.119 RESID 23 (C): HA 4.820 4.820 4.323 0.497 RESID 23 (C): H 8.354 8.354 7.788 0.566 RESID 24 (L): HA 4.595 4.595 4.638 -0.043 RESID 24 (L): H 9.047 9.047 8.271 0.776 RESID 25 (R): HA 4.498 4.498 4.625 -0.127 RESID 25 (R): H 8.252 8.252 8.315 -0.063 RESID 26 (L): HA 4.648 4.648 4.658 -0.010 RESID 26 (L): H 7.995 7.995 8.625 -0.630 RESID 27 (R): HA 4.351 4.351 4.553 -0.202 RESID 27 (R): H 8.615 8.615 7.533 1.082 RESID 28 (G): H 8.372 8.372 8.491 -0.119 RESID 29 (A): HA 4.559 4.559 4.483 0.076 RESID 29 (A): H 8.963 8.963 7.861 1.102 RESID 30 (C): HA 5.075 5.075 4.716 0.359 RESID 30 (C): H 8.550 8.550 7.995 0.555 RESID 31 (P): HA 4.492 4.492 4.577 -0.085 RESID 32 (R): HA 4.119 4.119 4.025 0.094 RESID 32 (R): H 8.549 8.549 8.548 0.001 RESID 33 (G): H 9.072 9.072 8.826 0.246 RESID 34 (S): HA 5.177 5.177 4.992 0.185 RESID 34 (S): H 8.285 8.285 7.731 0.554 RESID 35 (R): HA 4.725 4.725 4.883 -0.158 RESID 35 (R): H 9.225 9.225 8.523 0.702 RESID 36 (C): HA 4.694 4.694 5.054 -0.360 RESID 36 (C): H 8.578 8.578 8.286 0.292 RESID 37 (C): HA 5.389 5.389 5.029 0.360 RESID 37 (C): H 8.779 8.779 9.163 -0.384 RESID 38 (M): HA 4.694 4.694 4.774 -0.080 RESID 38 (M): H 9.100 9.100 8.698 0.402 RESID 39 (P): HA 4.496 4.496 4.617 -0.121 RESID 40 (T): HA 4.341 4.341 4.692 -0.351 RESID 40 (T): H 8.335 8.335 8.396 -0.061 RESID 41 (V): HA 4.147 4.147 4.558 -0.411 RESID 41 (V): H 8.168 8.168 7.534 0.634 RESID 42 (A): HA 4.300 4.300 4.514 -0.214 RESID 42 (A): H 8.399 8.399 8.433 -0.034 RESID 43 (A): HA 4.261 4.261 4.112 0.149 RESID 43 (A): H 8.299 8.299 8.139 0.160 N HA C CA CB H RESID 3 (R): ----- 0.285 ----- ----- ----- 0.016 RESID 4 (R): ----- 0.144 ----- ----- ----- 0.378 RESID 5 (R): ----- 0.152 ----- ----- ----- ----- RESID 6 (R): ----- 0.177 ----- ----- ----- 0.971 RESID 9 (C): ----- -0.303 ----- ----- ----- ----- RESID 10 (E): ----- 0.272 ----- ----- ----- ----- RESID 11 (D): ----- 0.315 ----- ----- ----- 0.053 RESID 12 (V): ----- 0.567 ----- ----- ----- -0.328 RESID 13 (N): ----- -0.142 ----- ----- ----- 0.293 RESID 14 (G): ----- ----- ----- ----- ----- -0.687 RESID 15 (Q): ----- -0.141 ----- ----- ----- 0.359 RESID 16 (C): ----- -0.014 ----- ----- ----- 0.394 RESID 17 (Q): ----- 0.248 ----- ----- ----- 0.989 RESID 18 (P): ----- 0.224 ----- ----- ----- ----- RESID 19 (R): ----- -0.429 ----- ----- ----- -0.145 RESID 20 (G): ----- ----- ----- ----- ----- 0.653 RESID 21 (N): ----- -0.171 ----- ----- ----- -0.090 RESID 22 (P): ----- -0.119 ----- ----- ----- ----- RESID 23 (C): ----- 0.497 ----- ----- ----- 0.566 RESID 24 (L): ----- -0.043 ----- ----- ----- 0.776 RESID 25 (R): ----- -0.127 ----- ----- ----- -0.063 RESID 26 (L): ----- -0.010 ----- ----- ----- -0.630 RESID 27 (R): ----- -0.202 ----- ----- ----- 1.082 RESID 28 (G): ----- ----- ----- ----- ----- -0.119 RESID 29 (A): ----- 0.076 ----- ----- ----- 1.102 RESID 30 (C): ----- 0.359 ----- ----- ----- 0.555 RESID 31 (P): ----- -0.085 ----- ----- ----- ----- RESID 32 (R): ----- 0.094 ----- ----- ----- 0.001 RESID 33 (G): ----- ----- ----- ----- ----- 0.246 RESID 34 (S): ----- 0.185 ----- ----- ----- 0.554 RESID 35 (R): ----- -0.158 ----- ----- ----- 0.702 RESID 36 (C): ----- -0.360 ----- ----- ----- 0.292 RESID 37 (C): ----- 0.360 ----- ----- ----- -0.384 RESID 38 (M): ----- -0.080 ----- ----- ----- 0.402 RESID 39 (P): ----- -0.121 ----- ----- ----- ----- RESID 40 (T): ----- -0.351 ----- ----- ----- -0.061 RESID 41 (V): ----- -0.411 ----- ----- ----- 0.634 RESID 42 (A): ----- -0.214 ----- ----- ----- -0.034 RESID 43 (A): ----- 0.149 ----- ----- ----- 0.160 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 36 Average Difference: -0.028 +/- 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: 0.530 ppm Count: 33 Average Difference: -0.270 +/- 0.463 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.320 0.029 RESID 2 (R): H 8.518 8.518 8.346 0.172 RESID 3 (R): HA 4.579 4.579 4.092 0.487 RESID 3 (R): H 8.502 8.502 8.692 -0.190 RESID 4 (R): HA 4.334 4.334 4.385 -0.051 RESID 4 (R): H 8.495 8.495 8.601 -0.106 RESID 5 (R): HA 4.070 4.070 4.465 -0.395 RESID 6 (R): HA 4.390 4.390 4.149 0.241 RESID 6 (R): H 8.815 8.815 7.996 0.819 RESID 9 (C): HA 4.049 4.049 4.360 -0.311 RESID 10 (E): HA 4.365 4.365 4.139 0.226 RESID 11 (D): HA 4.679 4.679 4.422 0.257 RESID 11 (D): H 7.970 7.970 7.818 0.152 RESID 12 (V): HA 4.596 4.596 4.124 0.472 RESID 12 (V): H 7.452 7.452 7.785 -0.333 RESID 13 (N): HA 4.369 4.369 4.528 -0.159 RESID 13 (N): H 7.709 7.709 7.422 0.287 RESID 14 (G): H 7.550 7.550 8.313 -0.763 RESID 15 (Q): HA 4.554 4.554 4.694 -0.140 RESID 15 (Q): H 8.861 8.861 8.557 0.304 RESID 16 (C): HA 5.233 5.233 5.178 0.055 RESID 16 (C): H 9.086 9.086 8.773 0.313 RESID 17 (Q): HA 5.105 5.105 4.815 0.290 RESID 17 (Q): H 9.471 9.471 8.529 0.942 RESID 18 (P): HA 4.623 4.623 4.423 0.200 RESID 19 (R): HA 3.927 3.927 4.332 -0.405 RESID 19 (R): H 8.284 8.284 8.549 -0.265 RESID 20 (G): H 8.550 8.550 7.914 0.636 RESID 21 (N): HA 5.007 5.007 5.179 -0.172 RESID 21 (N): H 7.667 7.667 7.751 -0.084 RESID 22 (P): HA 4.368 4.368 4.458 -0.090 RESID 23 (C): HA 4.820 4.820 4.276 0.544 RESID 23 (C): H 8.354 8.354 7.496 0.858 RESID 24 (L): HA 4.595 4.595 4.586 0.009 RESID 24 (L): H 9.047 9.047 8.266 0.781 RESID 25 (R): HA 4.498 4.498 4.621 -0.123 RESID 25 (R): H 8.252 8.252 8.310 -0.058 RESID 26 (L): HA 4.648 4.648 4.652 -0.004 RESID 26 (L): H 7.995 7.995 8.631 -0.636 RESID 27 (R): HA 4.351 4.351 4.550 -0.199 RESID 27 (R): H 8.615 8.615 7.531 1.084 RESID 28 (G): H 8.372 8.372 8.490 -0.118 RESID 29 (A): HA 4.559 4.559 4.483 0.076 RESID 29 (A): H 8.963 8.963 7.862 1.101 RESID 30 (C): HA 5.075 5.075 4.718 0.357 RESID 30 (C): H 8.550 8.550 7.990 0.560 RESID 31 (P): HA 4.492 4.492 4.585 -0.093 RESID 32 (R): HA 4.119 4.119 4.025 0.094 RESID 32 (R): H 8.549 8.549 8.551 -0.002 RESID 33 (G): H 9.072 9.072 8.723 0.349 RESID 34 (S): HA 5.177 5.177 4.875 0.302 RESID 34 (S): H 8.285 8.285 7.910 0.375 RESID 35 (R): HA 4.725 4.725 4.856 -0.131 RESID 35 (R): H 9.225 9.225 8.546 0.679 RESID 36 (C): HA 4.694 4.694 5.049 -0.355 RESID 36 (C): H 8.578 8.578 8.297 0.281 RESID 37 (C): HA 5.389 5.389 5.028 0.361 RESID 37 (C): H 8.779 8.779 9.156 -0.377 RESID 38 (M): HA 4.694 4.694 4.772 -0.078 RESID 38 (M): H 9.100 9.100 8.694 0.406 RESID 39 (P): HA 4.496 4.496 4.629 -0.133 RESID 40 (T): HA 4.341 4.341 4.490 -0.149 RESID 40 (T): H 8.335 8.335 8.264 0.071 RESID 41 (V): HA 4.147 4.147 4.447 -0.300 RESID 41 (V): H 8.168 8.168 7.689 0.479 RESID 42 (A): HA 4.300 4.300 4.781 -0.481 RESID 42 (A): H 8.399 8.399 8.679 -0.280 RESID 43 (A): HA 4.261 4.261 4.714 -0.453 RESID 43 (A): H 8.299 8.299 8.720 -0.421 N HA C CA CB H RESID 3 (R): ----- 0.487 ----- ----- ----- -0.190 RESID 4 (R): ----- -0.051 ----- ----- ----- -0.106 RESID 5 (R): ----- -0.395 ----- ----- ----- ----- RESID 6 (R): ----- 0.241 ----- ----- ----- 0.819 RESID 9 (C): ----- -0.311 ----- ----- ----- ----- RESID 10 (E): ----- 0.226 ----- ----- ----- ----- RESID 11 (D): ----- 0.257 ----- ----- ----- 0.152 RESID 12 (V): ----- 0.472 ----- ----- ----- -0.333 RESID 13 (N): ----- -0.159 ----- ----- ----- 0.287 RESID 14 (G): ----- ----- ----- ----- ----- -0.763 RESID 15 (Q): ----- -0.140 ----- ----- ----- 0.304 RESID 16 (C): ----- 0.055 ----- ----- ----- 0.313 RESID 17 (Q): ----- 0.290 ----- ----- ----- 0.942 RESID 18 (P): ----- 0.200 ----- ----- ----- ----- RESID 19 (R): ----- -0.405 ----- ----- ----- -0.265 RESID 20 (G): ----- ----- ----- ----- ----- 0.636 RESID 21 (N): ----- -0.172 ----- ----- ----- -0.084 RESID 22 (P): ----- -0.090 ----- ----- ----- ----- RESID 23 (C): ----- 0.544 ----- ----- ----- 0.858 RESID 24 (L): ----- 0.009 ----- ----- ----- 0.781 RESID 25 (R): ----- -0.123 ----- ----- ----- -0.058 RESID 26 (L): ----- -0.004 ----- ----- ----- -0.636 RESID 27 (R): ----- -0.199 ----- ----- ----- 1.084 RESID 28 (G): ----- ----- ----- ----- ----- -0.118 RESID 29 (A): ----- 0.076 ----- ----- ----- 1.101 RESID 30 (C): ----- 0.357 ----- ----- ----- 0.560 RESID 31 (P): ----- -0.093 ----- ----- ----- ----- RESID 32 (R): ----- 0.094 ----- ----- ----- -0.002 RESID 33 (G): ----- ----- ----- ----- ----- 0.349 RESID 34 (S): ----- 0.302 ----- ----- ----- 0.375 RESID 35 (R): ----- -0.131 ----- ----- ----- 0.679 RESID 36 (C): ----- -0.355 ----- ----- ----- 0.281 RESID 37 (C): ----- 0.361 ----- ----- ----- -0.377 RESID 38 (M): ----- -0.078 ----- ----- ----- 0.406 RESID 39 (P): ----- -0.133 ----- ----- ----- ----- RESID 40 (T): ----- -0.149 ----- ----- ----- 0.071 RESID 41 (V): ----- -0.300 ----- ----- ----- 0.479 RESID 42 (A): ----- -0.481 ----- ----- ----- -0.280 RESID 43 (A): ----- -0.453 ----- ----- ----- -0.421 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 36 Average Difference: 0.006 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 33 Average Difference: -0.213 +/- 0.490 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.391 -0.042 RESID 2 (R): H 8.518 8.518 8.835 -0.317 RESID 3 (R): HA 4.579 4.579 4.204 0.375 RESID 3 (R): H 8.502 8.502 8.190 0.312 RESID 4 (R): HA 4.334 4.334 4.397 -0.063 RESID 4 (R): H 8.495 8.495 8.116 0.379 RESID 5 (R): HA 4.070 4.070 4.536 -0.466 RESID 6 (R): HA 4.390 4.390 4.158 0.232 RESID 6 (R): H 8.815 8.815 8.143 0.672 RESID 9 (C): HA 4.049 4.049 4.494 -0.445 RESID 10 (E): HA 4.365 4.365 4.333 0.032 RESID 11 (D): HA 4.679 4.679 4.460 0.219 RESID 11 (D): H 7.970 7.970 7.865 0.105 RESID 12 (V): HA 4.596 4.596 4.379 0.217 RESID 12 (V): H 7.452 7.452 7.532 -0.080 RESID 13 (N): HA 4.369 4.369 4.464 -0.095 RESID 13 (N): H 7.709 7.709 7.530 0.179 RESID 14 (G): H 7.550 7.550 8.088 -0.538 RESID 15 (Q): HA 4.554 4.554 4.674 -0.120 RESID 15 (Q): H 8.861 8.861 8.027 0.834 RESID 16 (C): HA 5.233 5.233 5.229 0.004 RESID 16 (C): H 9.086 9.086 8.699 0.387 RESID 17 (Q): HA 5.105 5.105 4.904 0.201 RESID 17 (Q): H 9.471 9.471 8.643 0.828 RESID 18 (P): HA 4.623 4.623 4.435 0.188 RESID 19 (R): HA 3.927 3.927 4.288 -0.361 RESID 19 (R): H 8.284 8.284 8.487 -0.203 RESID 20 (G): H 8.550 8.550 8.641 -0.091 RESID 21 (N): HA 5.007 5.007 4.960 0.047 RESID 21 (N): H 7.667 7.667 7.604 0.063 RESID 22 (P): HA 4.368 4.368 4.389 -0.021 RESID 23 (C): HA 4.820 4.820 4.284 0.536 RESID 23 (C): H 8.354 8.354 7.575 0.779 RESID 24 (L): HA 4.595 4.595 4.558 0.037 RESID 24 (L): H 9.047 9.047 8.052 0.995 RESID 25 (R): HA 4.498 4.498 4.042 0.456 RESID 25 (R): H 8.252 8.252 8.622 -0.370 RESID 26 (L): HA 4.648 4.648 4.566 0.082 RESID 26 (L): H 7.995 7.995 8.768 -0.773 RESID 27 (R): HA 4.351 4.351 4.514 -0.163 RESID 27 (R): H 8.615 8.615 7.493 1.122 RESID 28 (G): H 8.372 8.372 8.336 0.036 RESID 29 (A): HA 4.559 4.559 4.003 0.556 RESID 29 (A): H 8.963 8.963 8.269 0.694 RESID 30 (C): HA 5.075 5.075 4.185 0.890 RESID 30 (C): H 8.550 8.550 8.395 0.155 RESID 31 (P): HA 4.492 4.492 4.510 -0.018 RESID 32 (R): HA 4.119 4.119 4.133 -0.014 RESID 32 (R): H 8.549 8.549 8.507 0.042 RESID 33 (G): H 9.072 9.072 8.656 0.416 RESID 34 (S): HA 5.177 5.177 5.113 0.064 RESID 34 (S): H 8.285 8.285 7.695 0.590 RESID 35 (R): HA 4.725 4.725 4.840 -0.115 RESID 35 (R): H 9.225 9.225 8.538 0.687 RESID 36 (C): HA 4.694 4.694 5.093 -0.399 RESID 36 (C): H 8.578 8.578 8.214 0.364 RESID 37 (C): HA 5.389 5.389 4.991 0.398 RESID 37 (C): H 8.779 8.779 9.277 -0.498 RESID 38 (M): HA 4.694 4.694 4.946 -0.252 RESID 38 (M): H 9.100 9.100 8.725 0.375 RESID 39 (P): HA 4.496 4.496 4.531 -0.035 RESID 40 (T): HA 4.341 4.341 4.478 -0.137 RESID 40 (T): H 8.335 8.335 8.254 0.081 RESID 41 (V): HA 4.147 4.147 4.602 -0.455 RESID 41 (V): H 8.168 8.168 7.763 0.405 RESID 42 (A): HA 4.300 4.300 5.057 -0.757 RESID 42 (A): H 8.399 8.399 8.809 -0.410 RESID 43 (A): HA 4.261 4.261 4.950 -0.689 RESID 43 (A): H 8.299 8.299 8.340 -0.041 N HA C CA CB H RESID 3 (R): ----- 0.375 ----- ----- ----- 0.312 RESID 4 (R): ----- -0.063 ----- ----- ----- 0.379 RESID 5 (R): ----- -0.466 ----- ----- ----- ----- RESID 6 (R): ----- 0.232 ----- ----- ----- 0.672 RESID 9 (C): ----- -0.445 ----- ----- ----- ----- RESID 10 (E): ----- 0.032 ----- ----- ----- ----- RESID 11 (D): ----- 0.219 ----- ----- ----- 0.105 RESID 12 (V): ----- 0.217 ----- ----- ----- -0.080 RESID 13 (N): ----- -0.095 ----- ----- ----- 0.179 RESID 14 (G): ----- ----- ----- ----- ----- -0.538 RESID 15 (Q): ----- -0.120 ----- ----- ----- 0.834 RESID 16 (C): ----- 0.004 ----- ----- ----- 0.387 RESID 17 (Q): ----- 0.201 ----- ----- ----- 0.828 RESID 18 (P): ----- 0.188 ----- ----- ----- ----- RESID 19 (R): ----- -0.361 ----- ----- ----- -0.203 RESID 20 (G): ----- ----- ----- ----- ----- -0.091 RESID 21 (N): ----- 0.047 ----- ----- ----- 0.063 RESID 22 (P): ----- -0.021 ----- ----- ----- ----- RESID 23 (C): ----- 0.536 ----- ----- ----- 0.779 RESID 24 (L): ----- 0.037 ----- ----- ----- 0.995 RESID 25 (R): ----- 0.456 ----- ----- ----- -0.370 RESID 26 (L): ----- 0.082 ----- ----- ----- -0.773 RESID 27 (R): ----- -0.163 ----- ----- ----- 1.122 RESID 28 (G): ----- ----- ----- ----- ----- 0.036 RESID 29 (A): ----- 0.556 ----- ----- ----- 0.694 RESID 30 (C): ----- 0.890 ----- ----- ----- 0.155 RESID 31 (P): ----- -0.018 ----- ----- ----- ----- RESID 32 (R): ----- -0.014 ----- ----- ----- 0.042 RESID 33 (G): ----- ----- ----- ----- ----- 0.416 RESID 34 (S): ----- 0.064 ----- ----- ----- 0.590 RESID 35 (R): ----- -0.115 ----- ----- ----- 0.687 RESID 36 (C): ----- -0.399 ----- ----- ----- 0.364 RESID 37 (C): ----- 0.398 ----- ----- ----- -0.498 RESID 38 (M): ----- -0.252 ----- ----- ----- 0.375 RESID 39 (P): ----- -0.035 ----- ----- ----- ----- RESID 40 (T): ----- -0.137 ----- ----- ----- 0.081 RESID 41 (V): ----- -0.455 ----- ----- ----- 0.405 RESID 42 (A): ----- -0.757 ----- ----- ----- -0.410 RESID 43 (A): ----- -0.689 ----- ----- ----- -0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 36 Average Difference: 0.003 +/- 0.348 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: 0.513 ppm Count: 33 Average Difference: -0.218 +/- 0.471 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.529 -0.180 RESID 2 (R): H 8.518 8.518 7.724 0.794 RESID 3 (R): HA 4.579 4.579 4.157 0.422 RESID 3 (R): H 8.502 8.502 8.714 -0.212 RESID 4 (R): HA 4.334 4.334 4.071 0.263 RESID 4 (R): H 8.495 8.495 7.978 0.517 RESID 5 (R): HA 4.070 4.070 4.235 -0.165 RESID 6 (R): HA 4.390 4.390 4.106 0.284 RESID 6 (R): H 8.815 8.815 7.570 1.245 RESID 9 (C): HA 4.049 4.049 4.345 -0.296 RESID 10 (E): HA 4.365 4.365 4.106 0.259 RESID 11 (D): HA 4.679 4.679 4.409 0.270 RESID 11 (D): H 7.970 7.970 7.752 0.218 RESID 12 (V): HA 4.596 4.596 3.974 0.622 RESID 12 (V): H 7.452 7.452 7.702 -0.250 RESID 13 (N): HA 4.369 4.369 4.518 -0.149 RESID 13 (N): H 7.709 7.709 7.781 -0.072 RESID 14 (G): H 7.550 7.550 8.176 -0.626 RESID 15 (Q): HA 4.554 4.554 4.650 -0.096 RESID 15 (Q): H 8.861 8.861 7.988 0.873 RESID 16 (C): HA 5.233 5.233 5.199 0.034 RESID 16 (C): H 9.086 9.086 8.703 0.383 RESID 17 (Q): HA 5.105 5.105 4.863 0.242 RESID 17 (Q): H 9.471 9.471 8.641 0.830 RESID 18 (P): HA 4.623 4.623 4.471 0.152 RESID 19 (R): HA 3.927 3.927 4.404 -0.477 RESID 19 (R): H 8.284 8.284 8.463 -0.179 RESID 20 (G): H 8.550 8.550 8.409 0.141 RESID 21 (N): HA 5.007 5.007 4.884 0.123 RESID 21 (N): H 7.667 7.667 7.727 -0.060 RESID 22 (P): HA 4.368 4.368 4.499 -0.131 RESID 23 (C): HA 4.820 4.820 4.250 0.570 RESID 23 (C): H 8.354 8.354 7.504 0.850 RESID 24 (L): HA 4.595 4.595 4.668 -0.073 RESID 24 (L): H 9.047 9.047 8.196 0.851 RESID 25 (R): HA 4.498 4.498 4.006 0.492 RESID 25 (R): H 8.252 8.252 8.418 -0.166 RESID 26 (L): HA 4.648 4.648 4.596 0.052 RESID 26 (L): H 7.995 7.995 8.802 -0.807 RESID 27 (R): HA 4.351 4.351 4.531 -0.180 RESID 27 (R): H 8.615 8.615 7.574 1.041 RESID 28 (G): H 8.372 8.372 8.503 -0.131 RESID 29 (A): HA 4.559 4.559 4.491 0.068 RESID 29 (A): H 8.963 8.963 7.864 1.099 RESID 30 (C): HA 5.075 5.075 4.717 0.358 RESID 30 (C): H 8.550 8.550 7.984 0.566 RESID 31 (P): HA 4.492 4.492 4.513 -0.021 RESID 32 (R): HA 4.119 4.119 4.139 -0.020 RESID 32 (R): H 8.549 8.549 8.462 0.087 RESID 33 (G): H 9.072 9.072 8.705 0.367 RESID 34 (S): HA 5.177 5.177 4.983 0.194 RESID 34 (S): H 8.285 8.285 7.728 0.557 RESID 35 (R): HA 4.725 4.725 4.709 0.016 RESID 35 (R): H 9.225 9.225 8.592 0.633 RESID 36 (C): HA 4.694 4.694 4.976 -0.282 RESID 36 (C): H 8.578 8.578 8.288 0.290 RESID 37 (C): HA 5.389 5.389 4.744 0.645 RESID 37 (C): H 8.779 8.779 9.210 -0.431 RESID 38 (M): HA 4.694 4.694 4.801 -0.107 RESID 38 (M): H 9.100 9.100 8.997 0.103 RESID 39 (P): HA 4.496 4.496 4.596 -0.100 RESID 40 (T): HA 4.341 4.341 4.502 -0.161 RESID 40 (T): H 8.335 8.335 8.246 0.089 RESID 41 (V): HA 4.147 4.147 4.573 -0.426 RESID 41 (V): H 8.168 8.168 7.820 0.348 RESID 42 (A): HA 4.300 4.300 5.170 -0.871 RESID 42 (A): H 8.399 8.399 9.069 -0.670 RESID 43 (A): HA 4.261 4.261 4.998 -0.737 RESID 43 (A): H 8.299 8.299 8.841 -0.542 N HA C CA CB H RESID 3 (R): ----- 0.422 ----- ----- ----- -0.212 RESID 4 (R): ----- 0.263 ----- ----- ----- 0.517 RESID 5 (R): ----- -0.165 ----- ----- ----- ----- RESID 6 (R): ----- 0.284 ----- ----- ----- 1.245 RESID 9 (C): ----- -0.296 ----- ----- ----- ----- RESID 10 (E): ----- 0.259 ----- ----- ----- ----- RESID 11 (D): ----- 0.270 ----- ----- ----- 0.218 RESID 12 (V): ----- 0.622 ----- ----- ----- -0.250 RESID 13 (N): ----- -0.149 ----- ----- ----- -0.072 RESID 14 (G): ----- ----- ----- ----- ----- -0.626 RESID 15 (Q): ----- -0.096 ----- ----- ----- 0.873 RESID 16 (C): ----- 0.034 ----- ----- ----- 0.383 RESID 17 (Q): ----- 0.242 ----- ----- ----- 0.830 RESID 18 (P): ----- 0.152 ----- ----- ----- ----- RESID 19 (R): ----- -0.477 ----- ----- ----- -0.179 RESID 20 (G): ----- ----- ----- ----- ----- 0.141 RESID 21 (N): ----- 0.123 ----- ----- ----- -0.060 RESID 22 (P): ----- -0.131 ----- ----- ----- ----- RESID 23 (C): ----- 0.570 ----- ----- ----- 0.850 RESID 24 (L): ----- -0.073 ----- ----- ----- 0.851 RESID 25 (R): ----- 0.492 ----- ----- ----- -0.166 RESID 26 (L): ----- 0.052 ----- ----- ----- -0.807 RESID 27 (R): ----- -0.180 ----- ----- ----- 1.041 RESID 28 (G): ----- ----- ----- ----- ----- -0.131 RESID 29 (A): ----- 0.068 ----- ----- ----- 1.099 RESID 30 (C): ----- 0.358 ----- ----- ----- 0.566 RESID 31 (P): ----- -0.021 ----- ----- ----- ----- RESID 32 (R): ----- -0.020 ----- ----- ----- 0.087 RESID 33 (G): ----- ----- ----- ----- ----- 0.367 RESID 34 (S): ----- 0.194 ----- ----- ----- 0.557 RESID 35 (R): ----- 0.016 ----- ----- ----- 0.633 RESID 36 (C): ----- -0.282 ----- ----- ----- 0.290 RESID 37 (C): ----- 0.645 ----- ----- ----- -0.431 RESID 38 (M): ----- -0.107 ----- ----- ----- 0.103 RESID 39 (P): ----- -0.100 ----- ----- ----- ----- RESID 40 (T): ----- -0.161 ----- ----- ----- 0.089 RESID 41 (V): ----- -0.426 ----- ----- ----- 0.348 RESID 42 (A): ----- -0.871 ----- ----- ----- -0.670 RESID 43 (A): ----- -0.737 ----- ----- ----- -0.542 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 36 Average Difference: -0.017 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 33 Average Difference: -0.234 +/- 0.548 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.589 -0.240 RESID 2 (R): H 8.518 8.518 8.376 0.142 RESID 3 (R): HA 4.579 4.579 4.024 0.555 RESID 3 (R): H 8.502 8.502 8.593 -0.091 RESID 4 (R): HA 4.334 4.334 4.217 0.117 RESID 4 (R): H 8.495 8.495 8.433 0.062 RESID 5 (R): HA 4.070 4.070 4.441 -0.371 RESID 6 (R): HA 4.390 4.390 4.239 0.151 RESID 6 (R): H 8.815 8.815 8.181 0.634 RESID 9 (C): HA 4.049 4.049 4.357 -0.308 RESID 10 (E): HA 4.365 4.365 4.177 0.188 RESID 11 (D): HA 4.679 4.679 4.380 0.299 RESID 11 (D): H 7.970 7.970 8.298 -0.328 RESID 12 (V): HA 4.596 4.596 4.242 0.354 RESID 12 (V): H 7.452 7.452 7.628 -0.176 RESID 13 (N): HA 4.369 4.369 4.461 -0.092 RESID 13 (N): H 7.709 7.709 7.828 -0.119 RESID 14 (G): H 7.550 7.550 7.923 -0.373 RESID 15 (Q): HA 4.554 4.554 4.590 -0.036 RESID 15 (Q): H 8.861 8.861 8.415 0.446 RESID 16 (C): HA 5.233 5.233 4.773 0.460 RESID 16 (C): H 9.086 9.086 9.002 0.084 RESID 17 (Q): HA 5.105 5.105 4.920 0.185 RESID 17 (Q): H 9.471 9.471 8.507 0.964 RESID 18 (P): HA 4.623 4.623 4.443 0.180 RESID 19 (R): HA 3.927 3.927 4.333 -0.406 RESID 19 (R): H 8.284 8.284 8.591 -0.307 RESID 20 (G): H 8.550 8.550 7.991 0.559 RESID 21 (N): HA 5.007 5.007 5.150 -0.143 RESID 21 (N): H 7.667 7.667 7.765 -0.098 RESID 22 (P): HA 4.368 4.368 4.449 -0.081 RESID 23 (C): HA 4.820 4.820 4.287 0.533 RESID 23 (C): H 8.354 8.354 7.607 0.747 RESID 24 (L): HA 4.595 4.595 4.634 -0.039 RESID 24 (L): H 9.047 9.047 8.270 0.777 RESID 25 (R): HA 4.498 4.498 4.861 -0.363 RESID 25 (R): H 8.252 8.252 8.362 -0.110 RESID 26 (L): HA 4.648 4.648 4.588 0.060 RESID 26 (L): H 7.995 7.995 8.806 -0.811 RESID 27 (R): HA 4.351 4.351 4.536 -0.185 RESID 27 (R): H 8.615 8.615 7.574 1.040 RESID 28 (G): H 8.372 8.372 8.427 -0.055 RESID 29 (A): HA 4.559 4.559 4.249 0.310 RESID 29 (A): H 8.963 8.963 7.854 1.109 RESID 30 (C): HA 5.075 5.075 4.479 0.596 RESID 30 (C): H 8.550 8.550 8.088 0.462 RESID 31 (P): HA 4.492 4.492 4.512 -0.020 RESID 32 (R): HA 4.119 4.119 3.911 0.208 RESID 32 (R): H 8.549 8.549 8.488 0.061 RESID 33 (G): H 9.072 9.072 8.874 0.198 RESID 34 (S): HA 5.177 5.177 5.121 0.056 RESID 34 (S): H 8.285 8.285 7.637 0.648 RESID 35 (R): HA 4.725 4.725 4.670 0.055 RESID 35 (R): H 9.225 9.225 8.739 0.486 RESID 36 (C): HA 4.694 4.694 4.454 0.240 RESID 36 (C): H 8.578 8.578 8.353 0.225 RESID 37 (C): HA 5.389 5.389 5.142 0.247 RESID 37 (C): H 8.779 8.779 9.102 -0.323 RESID 38 (M): HA 4.694 4.694 4.806 -0.112 RESID 38 (M): H 9.100 9.100 8.747 0.353 RESID 39 (P): HA 4.496 4.496 4.612 -0.116 RESID 40 (T): HA 4.341 4.341 4.426 -0.085 RESID 40 (T): H 8.335 8.335 8.267 0.068 RESID 41 (V): HA 4.147 4.147 4.712 -0.565 RESID 41 (V): H 8.168 8.168 7.732 0.436 RESID 42 (A): HA 4.300 4.300 4.669 -0.369 RESID 42 (A): H 8.399 8.399 8.331 0.068 RESID 43 (A): HA 4.261 4.261 4.662 -0.401 RESID 43 (A): H 8.299 8.299 8.143 0.156 N HA C CA CB H RESID 3 (R): ----- 0.555 ----- ----- ----- -0.091 RESID 4 (R): ----- 0.117 ----- ----- ----- 0.062 RESID 5 (R): ----- -0.371 ----- ----- ----- ----- RESID 6 (R): ----- 0.151 ----- ----- ----- 0.634 RESID 9 (C): ----- -0.308 ----- ----- ----- ----- RESID 10 (E): ----- 0.188 ----- ----- ----- ----- RESID 11 (D): ----- 0.299 ----- ----- ----- -0.328 RESID 12 (V): ----- 0.354 ----- ----- ----- -0.176 RESID 13 (N): ----- -0.092 ----- ----- ----- -0.119 RESID 14 (G): ----- ----- ----- ----- ----- -0.373 RESID 15 (Q): ----- -0.036 ----- ----- ----- 0.446 RESID 16 (C): ----- 0.460 ----- ----- ----- 0.084 RESID 17 (Q): ----- 0.185 ----- ----- ----- 0.964 RESID 18 (P): ----- 0.180 ----- ----- ----- ----- RESID 19 (R): ----- -0.406 ----- ----- ----- -0.307 RESID 20 (G): ----- ----- ----- ----- ----- 0.559 RESID 21 (N): ----- -0.143 ----- ----- ----- -0.098 RESID 22 (P): ----- -0.081 ----- ----- ----- ----- RESID 23 (C): ----- 0.533 ----- ----- ----- 0.747 RESID 24 (L): ----- -0.039 ----- ----- ----- 0.777 RESID 25 (R): ----- -0.363 ----- ----- ----- -0.110 RESID 26 (L): ----- 0.060 ----- ----- ----- -0.811 RESID 27 (R): ----- -0.185 ----- ----- ----- 1.040 RESID 28 (G): ----- ----- ----- ----- ----- -0.055 RESID 29 (A): ----- 0.310 ----- ----- ----- 1.109 RESID 30 (C): ----- 0.596 ----- ----- ----- 0.462 RESID 31 (P): ----- -0.020 ----- ----- ----- ----- RESID 32 (R): ----- 0.208 ----- ----- ----- 0.061 RESID 33 (G): ----- ----- ----- ----- ----- 0.198 RESID 34 (S): ----- 0.056 ----- ----- ----- 0.648 RESID 35 (R): ----- 0.055 ----- ----- ----- 0.486 RESID 36 (C): ----- 0.240 ----- ----- ----- 0.225 RESID 37 (C): ----- 0.247 ----- ----- ----- -0.323 RESID 38 (M): ----- -0.112 ----- ----- ----- 0.353 RESID 39 (P): ----- -0.116 ----- ----- ----- ----- RESID 40 (T): ----- -0.085 ----- ----- ----- 0.068 RESID 41 (V): ----- -0.565 ----- ----- ----- 0.436 RESID 42 (A): ----- -0.369 ----- ----- ----- 0.068 RESID 43 (A): ----- -0.401 ----- ----- ----- 0.156 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 36 Average Difference: -0.024 +/- 0.296 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: 0.487 ppm Count: 33 Average Difference: -0.210 +/- 0.447 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.446 -0.097 RESID 2 (R): H 8.518 8.518 8.027 0.491 RESID 3 (R): HA 4.579 4.579 4.434 0.145 RESID 3 (R): H 8.502 8.502 8.108 0.394 RESID 4 (R): HA 4.334 4.334 4.292 0.042 RESID 4 (R): H 8.495 8.495 8.378 0.117 RESID 5 (R): HA 4.070 4.070 3.990 0.080 RESID 6 (R): HA 4.390 4.390 4.096 0.294 RESID 6 (R): H 8.815 8.815 8.279 0.536 RESID 9 (C): HA 4.049 4.049 4.357 -0.308 RESID 10 (E): HA 4.365 4.365 4.121 0.244 RESID 11 (D): HA 4.679 4.679 4.398 0.281 RESID 11 (D): H 7.970 7.970 7.767 0.203 RESID 12 (V): HA 4.596 4.596 3.975 0.621 RESID 12 (V): H 7.452 7.452 7.684 -0.232 RESID 13 (N): HA 4.369 4.369 4.544 -0.175 RESID 13 (N): H 7.709 7.709 7.795 -0.086 RESID 14 (G): H 7.550 7.550 7.981 -0.431 RESID 15 (Q): HA 4.554 4.554 4.586 -0.032 RESID 15 (Q): H 8.861 8.861 8.244 0.617 RESID 16 (C): HA 5.233 5.233 5.409 -0.176 RESID 16 (C): H 9.086 9.086 8.683 0.403 RESID 17 (Q): HA 5.105 5.105 4.810 0.295 RESID 17 (Q): H 9.471 9.471 8.903 0.568 RESID 18 (P): HA 4.623 4.623 4.410 0.213 RESID 19 (R): HA 3.927 3.927 4.258 -0.331 RESID 19 (R): H 8.284 8.284 8.403 -0.119 RESID 20 (G): H 8.550 8.550 8.485 0.065 RESID 21 (N): HA 5.007 5.007 4.977 0.030 RESID 21 (N): H 7.667 7.667 7.514 0.153 RESID 22 (P): HA 4.368 4.368 4.394 -0.026 RESID 23 (C): HA 4.820 4.820 4.180 0.640 RESID 23 (C): H 8.354 8.354 7.652 0.702 RESID 24 (L): HA 4.595 4.595 4.413 0.182 RESID 24 (L): H 9.047 9.047 8.365 0.682 RESID 25 (R): HA 4.498 4.498 4.518 -0.020 RESID 25 (R): H 8.252 8.252 8.433 -0.181 RESID 26 (L): HA 4.648 4.648 4.443 0.205 RESID 26 (L): H 7.995 7.995 8.717 -0.722 RESID 27 (R): HA 4.351 4.351 4.525 -0.174 RESID 27 (R): H 8.615 8.615 7.517 1.098 RESID 28 (G): H 8.372 8.372 8.500 -0.128 RESID 29 (A): HA 4.559 4.559 4.496 0.063 RESID 29 (A): H 8.963 8.963 7.856 1.107 RESID 30 (C): HA 5.075 5.075 4.769 0.306 RESID 30 (C): H 8.550 8.550 7.941 0.609 RESID 31 (P): HA 4.492 4.492 4.495 -0.003 RESID 32 (R): HA 4.119 4.119 4.106 0.013 RESID 32 (R): H 8.549 8.549 8.680 -0.131 RESID 33 (G): H 9.072 9.072 8.828 0.244 RESID 34 (S): HA 5.177 5.177 4.841 0.336 RESID 34 (S): H 8.285 8.285 7.688 0.597 RESID 35 (R): HA 4.725 4.725 4.619 0.106 RESID 35 (R): H 9.225 9.225 8.599 0.626 RESID 36 (C): HA 4.694 4.694 5.161 -0.467 RESID 36 (C): H 8.578 8.578 8.352 0.226 RESID 37 (C): HA 5.389 5.389 5.277 0.112 RESID 37 (C): H 8.779 8.779 9.186 -0.407 RESID 38 (M): HA 4.694 4.694 4.970 -0.276 RESID 38 (M): H 9.100 9.100 8.100 1.000 RESID 39 (P): HA 4.496 4.496 4.538 -0.042 RESID 40 (T): HA 4.341 4.341 4.435 -0.094 RESID 40 (T): H 8.335 8.335 8.269 0.066 RESID 41 (V): HA 4.147 4.147 4.575 -0.428 RESID 41 (V): H 8.168 8.168 7.769 0.399 RESID 42 (A): HA 4.300 4.300 4.791 -0.491 RESID 42 (A): H 8.399 8.399 8.423 -0.024 RESID 43 (A): HA 4.261 4.261 4.466 -0.205 RESID 43 (A): H 8.299 8.299 8.818 -0.519 N HA C CA CB H RESID 3 (R): ----- 0.145 ----- ----- ----- 0.394 RESID 4 (R): ----- 0.042 ----- ----- ----- 0.117 RESID 5 (R): ----- 0.080 ----- ----- ----- ----- RESID 6 (R): ----- 0.294 ----- ----- ----- 0.536 RESID 9 (C): ----- -0.308 ----- ----- ----- ----- RESID 10 (E): ----- 0.244 ----- ----- ----- ----- RESID 11 (D): ----- 0.281 ----- ----- ----- 0.203 RESID 12 (V): ----- 0.621 ----- ----- ----- -0.232 RESID 13 (N): ----- -0.175 ----- ----- ----- -0.086 RESID 14 (G): ----- ----- ----- ----- ----- -0.431 RESID 15 (Q): ----- -0.032 ----- ----- ----- 0.617 RESID 16 (C): ----- -0.176 ----- ----- ----- 0.403 RESID 17 (Q): ----- 0.295 ----- ----- ----- 0.568 RESID 18 (P): ----- 0.213 ----- ----- ----- ----- RESID 19 (R): ----- -0.331 ----- ----- ----- -0.119 RESID 20 (G): ----- ----- ----- ----- ----- 0.065 RESID 21 (N): ----- 0.030 ----- ----- ----- 0.153 RESID 22 (P): ----- -0.026 ----- ----- ----- ----- RESID 23 (C): ----- 0.640 ----- ----- ----- 0.702 RESID 24 (L): ----- 0.182 ----- ----- ----- 0.682 RESID 25 (R): ----- -0.020 ----- ----- ----- -0.181 RESID 26 (L): ----- 0.205 ----- ----- ----- -0.722 RESID 27 (R): ----- -0.174 ----- ----- ----- 1.098 RESID 28 (G): ----- ----- ----- ----- ----- -0.128 RESID 29 (A): ----- 0.063 ----- ----- ----- 1.107 RESID 30 (C): ----- 0.306 ----- ----- ----- 0.609 RESID 31 (P): ----- -0.003 ----- ----- ----- ----- RESID 32 (R): ----- 0.013 ----- ----- ----- -0.131 RESID 33 (G): ----- ----- ----- ----- ----- 0.244 RESID 34 (S): ----- 0.336 ----- ----- ----- 0.597 RESID 35 (R): ----- 0.106 ----- ----- ----- 0.626 RESID 36 (C): ----- -0.467 ----- ----- ----- 0.226 RESID 37 (C): ----- 0.112 ----- ----- ----- -0.407 RESID 38 (M): ----- -0.276 ----- ----- ----- 1.000 RESID 39 (P): ----- -0.042 ----- ----- ----- ----- RESID 40 (T): ----- -0.094 ----- ----- ----- 0.066 RESID 41 (V): ----- -0.428 ----- ----- ----- 0.399 RESID 42 (A): ----- -0.491 ----- ----- ----- -0.024 RESID 43 (A): ----- -0.205 ----- ----- ----- -0.519 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 36 Average Difference: -0.024 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 33 Average Difference: -0.240 +/- 0.461 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.441 -0.092 RESID 2 (R): H 8.518 8.518 7.975 0.543 RESID 3 (R): HA 4.579 4.579 4.475 0.104 RESID 3 (R): H 8.502 8.502 8.257 0.245 RESID 4 (R): HA 4.334 4.334 4.196 0.138 RESID 4 (R): H 8.495 8.495 8.220 0.275 RESID 5 (R): HA 4.070 4.070 3.967 0.103 RESID 6 (R): HA 4.390 4.390 4.100 0.290 RESID 6 (R): H 8.815 8.815 8.371 0.444 RESID 9 (C): HA 4.049 4.049 4.422 -0.373 RESID 10 (E): HA 4.365 4.365 4.196 0.169 RESID 11 (D): HA 4.679 4.679 4.369 0.310 RESID 11 (D): H 7.970 7.970 7.915 0.055 RESID 12 (V): HA 4.596 4.596 4.041 0.555 RESID 12 (V): H 7.452 7.452 7.647 -0.195 RESID 13 (N): HA 4.369 4.369 4.529 -0.160 RESID 13 (N): H 7.709 7.709 7.894 -0.185 RESID 14 (G): H 7.550 7.550 7.956 -0.406 RESID 15 (Q): HA 4.554 4.554 4.624 -0.070 RESID 15 (Q): H 8.861 8.861 8.368 0.493 RESID 16 (C): HA 5.233 5.233 4.478 0.755 RESID 16 (C): H 9.086 9.086 8.942 0.144 RESID 17 (Q): HA 5.105 5.105 4.821 0.284 RESID 17 (Q): H 9.471 9.471 8.922 0.549 RESID 18 (P): HA 4.623 4.623 4.438 0.185 RESID 19 (R): HA 3.927 3.927 4.397 -0.470 RESID 19 (R): H 8.284 8.284 8.532 -0.248 RESID 20 (G): H 8.550 8.550 8.292 0.258 RESID 21 (N): HA 5.007 5.007 5.125 -0.118 RESID 21 (N): H 7.667 7.667 7.733 -0.066 RESID 22 (P): HA 4.368 4.368 4.459 -0.091 RESID 23 (C): HA 4.820 4.820 4.266 0.554 RESID 23 (C): H 8.354 8.354 7.842 0.512 RESID 24 (L): HA 4.595 4.595 4.676 -0.081 RESID 24 (L): H 9.047 9.047 8.195 0.852 RESID 25 (R): HA 4.498 4.498 4.679 -0.181 RESID 25 (R): H 8.252 8.252 8.306 -0.054 RESID 26 (L): HA 4.648 4.648 4.730 -0.082 RESID 26 (L): H 7.995 7.995 8.739 -0.744 RESID 27 (R): HA 4.351 4.351 4.542 -0.191 RESID 27 (R): H 8.615 8.615 7.565 1.050 RESID 28 (G): H 8.372 8.372 8.270 0.102 RESID 29 (A): HA 4.559 4.559 4.028 0.531 RESID 29 (A): H 8.963 8.963 8.340 0.623 RESID 30 (C): HA 5.075 5.075 4.846 0.229 RESID 30 (C): H 8.550 8.550 7.992 0.558 RESID 31 (P): HA 4.492 4.492 4.577 -0.085 RESID 32 (R): HA 4.119 4.119 4.081 0.038 RESID 32 (R): H 8.549 8.549 8.389 0.160 RESID 33 (G): H 9.072 9.072 8.779 0.293 RESID 34 (S): HA 5.177 5.177 4.668 0.509 RESID 34 (S): H 8.285 8.285 7.669 0.616 RESID 35 (R): HA 4.725 4.725 4.645 0.080 RESID 35 (R): H 9.225 9.225 8.852 0.373 RESID 36 (C): HA 4.694 4.694 4.457 0.237 RESID 36 (C): H 8.578 8.578 8.568 0.010 RESID 37 (C): HA 5.389 5.389 5.088 0.301 RESID 37 (C): H 8.779 8.779 9.161 -0.382 RESID 38 (M): HA 4.694 4.694 4.791 -0.097 RESID 38 (M): H 9.100 9.100 8.308 0.792 RESID 39 (P): HA 4.496 4.496 4.631 -0.135 RESID 40 (T): HA 4.341 4.341 4.396 -0.055 RESID 40 (T): H 8.335 8.335 8.269 0.066 RESID 41 (V): HA 4.147 4.147 4.533 -0.386 RESID 41 (V): H 8.168 8.168 7.764 0.404 RESID 42 (A): HA 4.300 4.300 4.543 -0.242 RESID 42 (A): H 8.399 8.399 8.546 -0.147 RESID 43 (A): HA 4.261 4.261 3.928 0.333 RESID 43 (A): H 8.299 8.299 8.080 0.219 N HA C CA CB H RESID 3 (R): ----- 0.104 ----- ----- ----- 0.245 RESID 4 (R): ----- 0.138 ----- ----- ----- 0.275 RESID 5 (R): ----- 0.103 ----- ----- ----- ----- RESID 6 (R): ----- 0.290 ----- ----- ----- 0.444 RESID 9 (C): ----- -0.373 ----- ----- ----- ----- RESID 10 (E): ----- 0.169 ----- ----- ----- ----- RESID 11 (D): ----- 0.310 ----- ----- ----- 0.055 RESID 12 (V): ----- 0.555 ----- ----- ----- -0.195 RESID 13 (N): ----- -0.160 ----- ----- ----- -0.185 RESID 14 (G): ----- ----- ----- ----- ----- -0.406 RESID 15 (Q): ----- -0.070 ----- ----- ----- 0.493 RESID 16 (C): ----- 0.755 ----- ----- ----- 0.144 RESID 17 (Q): ----- 0.284 ----- ----- ----- 0.549 RESID 18 (P): ----- 0.185 ----- ----- ----- ----- RESID 19 (R): ----- -0.470 ----- ----- ----- -0.248 RESID 20 (G): ----- ----- ----- ----- ----- 0.258 RESID 21 (N): ----- -0.118 ----- ----- ----- -0.066 RESID 22 (P): ----- -0.091 ----- ----- ----- ----- RESID 23 (C): ----- 0.554 ----- ----- ----- 0.512 RESID 24 (L): ----- -0.081 ----- ----- ----- 0.852 RESID 25 (R): ----- -0.181 ----- ----- ----- -0.054 RESID 26 (L): ----- -0.082 ----- ----- ----- -0.744 RESID 27 (R): ----- -0.191 ----- ----- ----- 1.050 RESID 28 (G): ----- ----- ----- ----- ----- 0.102 RESID 29 (A): ----- 0.531 ----- ----- ----- 0.623 RESID 30 (C): ----- 0.229 ----- ----- ----- 0.558 RESID 31 (P): ----- -0.085 ----- ----- ----- ----- RESID 32 (R): ----- 0.038 ----- ----- ----- 0.160 RESID 33 (G): ----- ----- ----- ----- ----- 0.293 RESID 34 (S): ----- 0.509 ----- ----- ----- 0.616 RESID 35 (R): ----- 0.080 ----- ----- ----- 0.373 RESID 36 (C): ----- 0.237 ----- ----- ----- 0.010 RESID 37 (C): ----- 0.301 ----- ----- ----- -0.382 RESID 38 (M): ----- -0.097 ----- ----- ----- 0.792 RESID 39 (P): ----- -0.135 ----- ----- ----- ----- RESID 40 (T): ----- -0.055 ----- ----- ----- 0.066 RESID 41 (V): ----- -0.386 ----- ----- ----- 0.404 RESID 42 (A): ----- -0.242 ----- ----- ----- -0.147 RESID 43 (A): ----- 0.333 ----- ----- ----- 0.219 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 36 Average Difference: -0.078 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 33 Average Difference: -0.218 +/- 0.395 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.515 -0.166 RESID 2 (R): H 8.518 8.518 8.268 0.250 RESID 3 (R): HA 4.579 4.579 4.490 0.089 RESID 3 (R): H 8.502 8.502 7.908 0.594 RESID 4 (R): HA 4.334 4.334 4.405 -0.071 RESID 4 (R): H 8.495 8.495 8.294 0.201 RESID 5 (R): HA 4.070 4.070 3.970 0.100 RESID 6 (R): HA 4.390 4.390 4.289 0.101 RESID 6 (R): H 8.815 8.815 8.256 0.559 RESID 9 (C): HA 4.049 4.049 4.344 -0.295 RESID 10 (E): HA 4.365 4.365 4.103 0.262 RESID 11 (D): HA 4.679 4.679 4.378 0.301 RESID 11 (D): H 7.970 7.970 7.862 0.108 RESID 12 (V): HA 4.596 4.596 3.957 0.639 RESID 12 (V): H 7.452 7.452 7.725 -0.273 RESID 13 (N): HA 4.369 4.369 4.425 -0.056 RESID 13 (N): H 7.709 7.709 7.726 -0.017 RESID 14 (G): H 7.550 7.550 7.637 -0.087 RESID 15 (Q): HA 4.554 4.554 4.582 -0.028 RESID 15 (Q): H 8.861 8.861 8.482 0.379 RESID 16 (C): HA 5.233 5.233 4.620 0.613 RESID 16 (C): H 9.086 9.086 9.055 0.031 RESID 17 (Q): HA 5.105 5.105 4.900 0.205 RESID 17 (Q): H 9.471 9.471 8.617 0.854 RESID 18 (P): HA 4.623 4.623 4.511 0.112 RESID 19 (R): HA 3.927 3.927 4.389 -0.462 RESID 19 (R): H 8.284 8.284 8.563 -0.279 RESID 20 (G): H 8.550 8.550 7.996 0.554 RESID 21 (N): HA 5.007 5.007 5.198 -0.191 RESID 21 (N): H 7.667 7.667 7.777 -0.110 RESID 22 (P): HA 4.368 4.368 4.446 -0.078 RESID 23 (C): HA 4.820 4.820 4.531 0.289 RESID 23 (C): H 8.354 8.354 7.772 0.582 RESID 24 (L): HA 4.595 4.595 4.606 -0.011 RESID 24 (L): H 9.047 9.047 8.200 0.847 RESID 25 (R): HA 4.498 4.498 4.888 -0.390 RESID 25 (R): H 8.252 8.252 8.239 0.013 RESID 26 (L): HA 4.648 4.648 4.675 -0.027 RESID 26 (L): H 7.995 7.995 8.940 -0.945 RESID 27 (R): HA 4.351 4.351 4.567 -0.216 RESID 27 (R): H 8.615 8.615 7.570 1.045 RESID 28 (G): H 8.372 8.372 8.418 -0.046 RESID 29 (A): HA 4.559 4.559 4.223 0.336 RESID 29 (A): H 8.963 8.963 7.878 1.085 RESID 30 (C): HA 5.075 5.075 4.378 0.697 RESID 30 (C): H 8.550 8.550 8.188 0.362 RESID 31 (P): HA 4.492 4.492 4.490 0.002 RESID 32 (R): HA 4.119 4.119 3.922 0.197 RESID 32 (R): H 8.549 8.549 8.492 0.057 RESID 33 (G): H 9.072 9.072 8.823 0.249 RESID 34 (S): HA 5.177 5.177 5.073 0.104 RESID 34 (S): H 8.285 8.285 7.645 0.640 RESID 35 (R): HA 4.725 4.725 4.691 0.034 RESID 35 (R): H 9.225 9.225 8.771 0.454 RESID 36 (C): HA 4.694 4.694 4.389 0.305 RESID 36 (C): H 8.578 8.578 8.402 0.176 RESID 37 (C): HA 5.389 5.389 5.128 0.261 RESID 37 (C): H 8.779 8.779 9.062 -0.283 RESID 38 (M): HA 4.694 4.694 4.798 -0.104 RESID 38 (M): H 9.100 9.100 8.756 0.344 RESID 39 (P): HA 4.496 4.496 4.586 -0.090 RESID 40 (T): HA 4.341 4.341 4.500 -0.159 RESID 40 (T): H 8.335 8.335 8.221 0.114 RESID 41 (V): HA 4.147 4.147 4.300 -0.153 RESID 41 (V): H 8.168 8.168 7.544 0.624 RESID 42 (A): HA 4.300 4.300 4.380 -0.080 RESID 42 (A): H 8.399 8.399 8.582 -0.183 RESID 43 (A): HA 4.261 4.261 4.152 0.109 RESID 43 (A): H 8.299 8.299 8.094 0.205 N HA C CA CB H RESID 3 (R): ----- 0.089 ----- ----- ----- 0.594 RESID 4 (R): ----- -0.071 ----- ----- ----- 0.201 RESID 5 (R): ----- 0.100 ----- ----- ----- ----- RESID 6 (R): ----- 0.101 ----- ----- ----- 0.559 RESID 9 (C): ----- -0.295 ----- ----- ----- ----- RESID 10 (E): ----- 0.262 ----- ----- ----- ----- RESID 11 (D): ----- 0.301 ----- ----- ----- 0.108 RESID 12 (V): ----- 0.639 ----- ----- ----- -0.273 RESID 13 (N): ----- -0.056 ----- ----- ----- -0.017 RESID 14 (G): ----- ----- ----- ----- ----- -0.087 RESID 15 (Q): ----- -0.028 ----- ----- ----- 0.379 RESID 16 (C): ----- 0.613 ----- ----- ----- 0.031 RESID 17 (Q): ----- 0.205 ----- ----- ----- 0.854 RESID 18 (P): ----- 0.112 ----- ----- ----- ----- RESID 19 (R): ----- -0.462 ----- ----- ----- -0.279 RESID 20 (G): ----- ----- ----- ----- ----- 0.554 RESID 21 (N): ----- -0.191 ----- ----- ----- -0.110 RESID 22 (P): ----- -0.078 ----- ----- ----- ----- RESID 23 (C): ----- 0.289 ----- ----- ----- 0.582 RESID 24 (L): ----- -0.011 ----- ----- ----- 0.847 RESID 25 (R): ----- -0.390 ----- ----- ----- 0.013 RESID 26 (L): ----- -0.027 ----- ----- ----- -0.945 RESID 27 (R): ----- -0.216 ----- ----- ----- 1.045 RESID 28 (G): ----- ----- ----- ----- ----- -0.046 RESID 29 (A): ----- 0.336 ----- ----- ----- 1.085 RESID 30 (C): ----- 0.697 ----- ----- ----- 0.362 RESID 31 (P): ----- 0.002 ----- ----- ----- ----- RESID 32 (R): ----- 0.197 ----- ----- ----- 0.057 RESID 33 (G): ----- ----- ----- ----- ----- 0.249 RESID 34 (S): ----- 0.104 ----- ----- ----- 0.640 RESID 35 (R): ----- 0.034 ----- ----- ----- 0.454 RESID 36 (C): ----- 0.305 ----- ----- ----- 0.176 RESID 37 (C): ----- 0.261 ----- ----- ----- -0.283 RESID 38 (M): ----- -0.104 ----- ----- ----- 0.344 RESID 39 (P): ----- -0.090 ----- ----- ----- ----- RESID 40 (T): ----- -0.159 ----- ----- ----- 0.114 RESID 41 (V): ----- -0.153 ----- ----- ----- 0.624 RESID 42 (A): ----- -0.080 ----- ----- ----- -0.183 RESID 43 (A): ----- 0.109 ----- ----- ----- 0.205 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 36 Average Difference: -0.061 +/- 0.265 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: 0.488 ppm Count: 33 Average Difference: -0.246 +/- 0.429 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.445 -0.096 RESID 2 (R): H 8.518 8.518 7.959 0.559 RESID 3 (R): HA 4.579 4.579 4.086 0.493 RESID 3 (R): H 8.502 8.502 8.723 -0.221 RESID 4 (R): HA 4.334 4.334 4.165 0.169 RESID 4 (R): H 8.495 8.495 8.420 0.075 RESID 5 (R): HA 4.070 4.070 4.407 -0.337 RESID 6 (R): HA 4.390 4.390 4.130 0.260 RESID 6 (R): H 8.815 8.815 8.284 0.531 RESID 9 (C): HA 4.049 4.049 4.371 -0.322 RESID 10 (E): HA 4.365 4.365 4.118 0.247 RESID 11 (D): HA 4.679 4.679 4.356 0.323 RESID 11 (D): H 7.970 7.970 7.913 0.057 RESID 12 (V): HA 4.596 4.596 4.008 0.588 RESID 12 (V): H 7.452 7.452 7.797 -0.345 RESID 13 (N): HA 4.369 4.369 4.471 -0.102 RESID 13 (N): H 7.709 7.709 7.888 -0.179 RESID 14 (G): H 7.550 7.550 7.736 -0.186 RESID 15 (Q): HA 4.554 4.554 4.613 -0.059 RESID 15 (Q): H 8.861 8.861 8.136 0.725 RESID 16 (C): HA 5.233 5.233 5.427 -0.194 RESID 16 (C): H 9.086 9.086 8.673 0.413 RESID 17 (Q): HA 5.105 5.105 4.839 0.266 RESID 17 (Q): H 9.471 9.471 8.973 0.498 RESID 18 (P): HA 4.623 4.623 4.432 0.191 RESID 19 (R): HA 3.927 3.927 4.360 -0.433 RESID 19 (R): H 8.284 8.284 8.517 -0.233 RESID 20 (G): H 8.550 8.550 8.106 0.444 RESID 21 (N): HA 5.007 5.007 5.114 -0.107 RESID 21 (N): H 7.667 7.667 7.670 -0.003 RESID 22 (P): HA 4.368 4.368 4.359 0.009 RESID 23 (C): HA 4.820 4.820 4.206 0.614 RESID 23 (C): H 8.354 8.354 7.680 0.674 RESID 24 (L): HA 4.595 4.595 4.279 0.316 RESID 24 (L): H 9.047 9.047 8.655 0.392 RESID 25 (R): HA 4.498 4.498 4.897 -0.399 RESID 25 (R): H 8.252 8.252 8.296 -0.044 RESID 26 (L): HA 4.648 4.648 4.469 0.179 RESID 26 (L): H 7.995 7.995 8.579 -0.584 RESID 27 (R): HA 4.351 4.351 4.546 -0.195 RESID 27 (R): H 8.615 8.615 7.619 0.996 RESID 28 (G): H 8.372 8.372 8.440 -0.068 RESID 29 (A): HA 4.559 4.559 4.205 0.354 RESID 29 (A): H 8.963 8.963 7.800 1.163 RESID 30 (C): HA 5.075 5.075 4.351 0.724 RESID 30 (C): H 8.550 8.550 8.282 0.268 RESID 31 (P): HA 4.492 4.492 4.468 0.024 RESID 32 (R): HA 4.119 4.119 4.139 -0.020 RESID 32 (R): H 8.549 8.549 8.515 0.034 RESID 33 (G): H 9.072 9.072 8.784 0.287 RESID 34 (S): HA 5.177 5.177 4.968 0.209 RESID 34 (S): H 8.285 8.285 7.684 0.601 RESID 35 (R): HA 4.725 4.725 4.701 0.024 RESID 35 (R): H 9.225 9.225 8.673 0.552 RESID 36 (C): HA 4.694 4.694 5.273 -0.579 RESID 36 (C): H 8.578 8.578 8.224 0.354 RESID 37 (C): HA 5.389 5.389 5.246 0.143 RESID 37 (C): H 8.779 8.779 9.140 -0.361 RESID 38 (M): HA 4.694 4.694 4.849 -0.155 RESID 38 (M): H 9.100 9.100 8.547 0.553 RESID 39 (P): HA 4.496 4.496 4.587 -0.091 RESID 40 (T): HA 4.341 4.341 4.377 -0.036 RESID 40 (T): H 8.335 8.335 8.328 0.007 RESID 41 (V): HA 4.147 4.147 4.194 -0.047 RESID 41 (V): H 8.168 8.168 7.595 0.573 RESID 42 (A): HA 4.300 4.300 4.464 -0.164 RESID 42 (A): H 8.399 8.399 8.398 0.001 RESID 43 (A): HA 4.261 4.261 4.413 -0.152 RESID 43 (A): H 8.299 8.299 8.174 0.125 N HA C CA CB H RESID 3 (R): ----- 0.493 ----- ----- ----- -0.221 RESID 4 (R): ----- 0.169 ----- ----- ----- 0.075 RESID 5 (R): ----- -0.337 ----- ----- ----- ----- RESID 6 (R): ----- 0.260 ----- ----- ----- 0.531 RESID 9 (C): ----- -0.322 ----- ----- ----- ----- RESID 10 (E): ----- 0.247 ----- ----- ----- ----- RESID 11 (D): ----- 0.323 ----- ----- ----- 0.057 RESID 12 (V): ----- 0.588 ----- ----- ----- -0.345 RESID 13 (N): ----- -0.102 ----- ----- ----- -0.179 RESID 14 (G): ----- ----- ----- ----- ----- -0.186 RESID 15 (Q): ----- -0.059 ----- ----- ----- 0.725 RESID 16 (C): ----- -0.194 ----- ----- ----- 0.413 RESID 17 (Q): ----- 0.266 ----- ----- ----- 0.498 RESID 18 (P): ----- 0.191 ----- ----- ----- ----- RESID 19 (R): ----- -0.433 ----- ----- ----- -0.233 RESID 20 (G): ----- ----- ----- ----- ----- 0.444 RESID 21 (N): ----- -0.107 ----- ----- ----- -0.003 RESID 22 (P): ----- 0.009 ----- ----- ----- ----- RESID 23 (C): ----- 0.614 ----- ----- ----- 0.674 RESID 24 (L): ----- 0.316 ----- ----- ----- 0.392 RESID 25 (R): ----- -0.399 ----- ----- ----- -0.044 RESID 26 (L): ----- 0.179 ----- ----- ----- -0.584 RESID 27 (R): ----- -0.195 ----- ----- ----- 0.996 RESID 28 (G): ----- ----- ----- ----- ----- -0.068 RESID 29 (A): ----- 0.354 ----- ----- ----- 1.163 RESID 30 (C): ----- 0.724 ----- ----- ----- 0.268 RESID 31 (P): ----- 0.024 ----- ----- ----- ----- RESID 32 (R): ----- -0.020 ----- ----- ----- 0.034 RESID 33 (G): ----- ----- ----- ----- ----- 0.287 RESID 34 (S): ----- 0.209 ----- ----- ----- 0.601 RESID 35 (R): ----- 0.024 ----- ----- ----- 0.552 RESID 36 (C): ----- -0.579 ----- ----- ----- 0.354 RESID 37 (C): ----- 0.143 ----- ----- ----- -0.361 RESID 38 (M): ----- -0.155 ----- ----- ----- 0.553 RESID 39 (P): ----- -0.091 ----- ----- ----- ----- RESID 40 (T): ----- -0.036 ----- ----- ----- 0.007 RESID 41 (V): ----- -0.047 ----- ----- ----- 0.573 RESID 42 (A): ----- -0.164 ----- ----- ----- 0.001 RESID 43 (A): ----- -0.152 ----- ----- ----- 0.125 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 36 Average Difference: -0.046 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 33 Average Difference: -0.232 +/- 0.406 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 3.987 0.362 RESID 2 (R): H 8.518 8.518 8.820 -0.302 RESID 3 (R): HA 4.579 4.579 4.080 0.499 RESID 3 (R): H 8.502 8.502 8.509 -0.007 RESID 4 (R): HA 4.334 4.334 4.334 0.000 RESID 4 (R): H 8.495 8.495 8.511 -0.016 RESID 5 (R): HA 4.070 4.070 4.470 -0.400 RESID 6 (R): HA 4.390 4.390 4.253 0.137 RESID 6 (R): H 8.815 8.815 7.922 0.893 RESID 9 (C): HA 4.049 4.049 4.362 -0.313 RESID 10 (E): HA 4.365 4.365 4.148 0.217 RESID 11 (D): HA 4.679 4.679 4.442 0.237 RESID 11 (D): H 7.970 7.970 7.871 0.099 RESID 12 (V): HA 4.596 4.596 4.080 0.516 RESID 12 (V): H 7.452 7.452 7.851 -0.399 RESID 13 (N): HA 4.369 4.369 4.451 -0.082 RESID 13 (N): H 7.709 7.709 7.788 -0.079 RESID 14 (G): H 7.550 7.550 8.093 -0.543 RESID 15 (Q): HA 4.554 4.554 4.611 -0.057 RESID 15 (Q): H 8.861 8.861 8.697 0.164 RESID 16 (C): HA 5.233 5.233 4.995 0.238 RESID 16 (C): H 9.086 9.086 8.952 0.134 RESID 17 (Q): HA 5.105 5.105 4.841 0.264 RESID 17 (Q): H 9.471 9.471 8.389 1.082 RESID 18 (P): HA 4.623 4.623 4.459 0.164 RESID 19 (R): HA 3.927 3.927 4.421 -0.494 RESID 19 (R): H 8.284 8.284 8.423 -0.139 RESID 20 (G): H 8.550 8.550 8.101 0.449 RESID 21 (N): HA 5.007 5.007 5.199 -0.192 RESID 21 (N): H 7.667 7.667 7.801 -0.134 RESID 22 (P): HA 4.368 4.368 4.406 -0.038 RESID 23 (C): HA 4.820 4.820 4.509 0.311 RESID 23 (C): H 8.354 8.354 7.780 0.574 RESID 24 (L): HA 4.595 4.595 4.702 -0.107 RESID 24 (L): H 9.047 9.047 8.162 0.885 RESID 25 (R): HA 4.498 4.498 4.539 -0.041 RESID 25 (R): H 8.252 8.252 8.397 -0.145 RESID 26 (L): HA 4.648 4.648 4.687 -0.039 RESID 26 (L): H 7.995 7.995 8.796 -0.801 RESID 27 (R): HA 4.351 4.351 4.539 -0.188 RESID 27 (R): H 8.615 8.615 7.576 1.039 RESID 28 (G): H 8.372 8.372 8.420 -0.048 RESID 29 (A): HA 4.559 4.559 4.606 -0.047 RESID 29 (A): H 8.963 8.963 7.261 1.702 RESID 30 (C): HA 5.075 5.075 4.889 0.186 RESID 30 (C): H 8.550 8.550 7.824 0.726 RESID 31 (P): HA 4.492 4.492 4.567 -0.075 RESID 32 (R): HA 4.119 4.119 4.070 0.049 RESID 32 (R): H 8.549 8.549 8.481 0.068 RESID 33 (G): H 9.072 9.072 8.765 0.307 RESID 34 (S): HA 5.177 5.177 4.999 0.178 RESID 34 (S): H 8.285 8.285 7.708 0.577 RESID 35 (R): HA 4.725 4.725 4.703 0.022 RESID 35 (R): H 9.225 9.225 8.643 0.582 RESID 36 (C): HA 4.694 4.694 4.482 0.212 RESID 36 (C): H 8.578 8.578 8.329 0.249 RESID 37 (C): HA 5.389 5.389 5.244 0.145 RESID 37 (C): H 8.779 8.779 9.136 -0.357 RESID 38 (M): HA 4.694 4.694 4.893 -0.199 RESID 38 (M): H 9.100 9.100 8.484 0.616 RESID 39 (P): HA 4.496 4.496 4.583 -0.087 RESID 40 (T): HA 4.341 4.341 4.466 -0.125 RESID 40 (T): H 8.335 8.335 8.267 0.068 RESID 41 (V): HA 4.147 4.147 4.634 -0.487 RESID 41 (V): H 8.168 8.168 7.600 0.568 RESID 42 (A): HA 4.300 4.300 4.486 -0.186 RESID 42 (A): H 8.399 8.399 8.621 -0.222 RESID 43 (A): HA 4.261 4.261 4.114 0.147 RESID 43 (A): H 8.299 8.299 8.436 -0.137 N HA C CA CB H RESID 3 (R): ----- 0.499 ----- ----- ----- -0.007 RESID 4 (R): ----- 0.000 ----- ----- ----- -0.016 RESID 5 (R): ----- -0.400 ----- ----- ----- ----- RESID 6 (R): ----- 0.137 ----- ----- ----- 0.893 RESID 9 (C): ----- -0.313 ----- ----- ----- ----- RESID 10 (E): ----- 0.217 ----- ----- ----- ----- RESID 11 (D): ----- 0.237 ----- ----- ----- 0.099 RESID 12 (V): ----- 0.516 ----- ----- ----- -0.399 RESID 13 (N): ----- -0.082 ----- ----- ----- -0.079 RESID 14 (G): ----- ----- ----- ----- ----- -0.543 RESID 15 (Q): ----- -0.057 ----- ----- ----- 0.164 RESID 16 (C): ----- 0.238 ----- ----- ----- 0.134 RESID 17 (Q): ----- 0.264 ----- ----- ----- 1.082 RESID 18 (P): ----- 0.164 ----- ----- ----- ----- RESID 19 (R): ----- -0.494 ----- ----- ----- -0.139 RESID 20 (G): ----- ----- ----- ----- ----- 0.449 RESID 21 (N): ----- -0.192 ----- ----- ----- -0.134 RESID 22 (P): ----- -0.038 ----- ----- ----- ----- RESID 23 (C): ----- 0.311 ----- ----- ----- 0.574 RESID 24 (L): ----- -0.107 ----- ----- ----- 0.885 RESID 25 (R): ----- -0.041 ----- ----- ----- -0.145 RESID 26 (L): ----- -0.039 ----- ----- ----- -0.801 RESID 27 (R): ----- -0.188 ----- ----- ----- 1.039 RESID 28 (G): ----- ----- ----- ----- ----- -0.048 RESID 29 (A): ----- -0.047 ----- ----- ----- 1.702 RESID 30 (C): ----- 0.186 ----- ----- ----- 0.726 RESID 31 (P): ----- -0.075 ----- ----- ----- ----- RESID 32 (R): ----- 0.049 ----- ----- ----- 0.068 RESID 33 (G): ----- ----- ----- ----- ----- 0.307 RESID 34 (S): ----- 0.178 ----- ----- ----- 0.577 RESID 35 (R): ----- 0.022 ----- ----- ----- 0.582 RESID 36 (C): ----- 0.212 ----- ----- ----- 0.249 RESID 37 (C): ----- 0.145 ----- ----- ----- -0.357 RESID 38 (M): ----- -0.199 ----- ----- ----- 0.616 RESID 39 (P): ----- -0.087 ----- ----- ----- ----- RESID 40 (T): ----- -0.125 ----- ----- ----- 0.068 RESID 41 (V): ----- -0.487 ----- ----- ----- 0.568 RESID 42 (A): ----- -0.186 ----- ----- ----- -0.222 RESID 43 (A): ----- 0.147 ----- ----- ----- -0.137 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 36 Average Difference: -0.020 +/- 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: 0.573 ppm Count: 33 Average Difference: -0.226 +/- 0.535 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.250 0.099 RESID 2 (R): H 8.518 8.518 8.211 0.307 RESID 3 (R): HA 4.579 4.579 4.070 0.509 RESID 3 (R): H 8.502 8.502 8.674 -0.172 RESID 4 (R): HA 4.334 4.334 4.347 -0.013 RESID 4 (R): H 8.495 8.495 8.701 -0.206 RESID 5 (R): HA 4.070 4.070 4.372 -0.302 RESID 6 (R): HA 4.390 4.390 4.559 -0.169 RESID 6 (R): H 8.815 8.815 8.264 0.551 RESID 9 (C): HA 4.049 4.049 4.348 -0.299 RESID 10 (E): HA 4.365 4.365 4.061 0.304 RESID 11 (D): HA 4.679 4.679 4.377 0.302 RESID 11 (D): H 7.970 7.970 7.858 0.112 RESID 12 (V): HA 4.596 4.596 3.943 0.653 RESID 12 (V): H 7.452 7.452 7.759 -0.307 RESID 13 (N): HA 4.369 4.369 4.443 -0.074 RESID 13 (N): H 7.709 7.709 7.734 -0.025 RESID 14 (G): H 7.550 7.550 7.646 -0.096 RESID 15 (Q): HA 4.554 4.554 4.621 -0.067 RESID 15 (Q): H 8.861 8.861 7.983 0.878 RESID 16 (C): HA 5.233 5.233 5.407 -0.174 RESID 16 (C): H 9.086 9.086 8.580 0.506 RESID 17 (Q): HA 5.105 5.105 4.750 0.355 RESID 17 (Q): H 9.471 9.471 9.088 0.383 RESID 18 (P): HA 4.623 4.623 4.472 0.151 RESID 19 (R): HA 3.927 3.927 4.238 -0.311 RESID 19 (R): H 8.284 8.284 8.401 -0.117 RESID 20 (G): H 8.550 8.550 8.466 0.084 RESID 21 (N): HA 5.007 5.007 4.934 0.073 RESID 21 (N): H 7.667 7.667 7.611 0.056 RESID 22 (P): HA 4.368 4.368 4.376 -0.008 RESID 23 (C): HA 4.820 4.820 4.147 0.673 RESID 23 (C): H 8.354 8.354 8.075 0.279 RESID 24 (L): HA 4.595 4.595 4.248 0.347 RESID 24 (L): H 9.047 9.047 8.735 0.312 RESID 25 (R): HA 4.498 4.498 4.884 -0.386 RESID 25 (R): H 8.252 8.252 8.180 0.072 RESID 26 (L): HA 4.648 4.648 4.556 0.092 RESID 26 (L): H 7.995 7.995 8.505 -0.510 RESID 27 (R): HA 4.351 4.351 4.540 -0.189 RESID 27 (R): H 8.615 8.615 7.605 1.010 RESID 28 (G): H 8.372 8.372 8.428 -0.056 RESID 29 (A): HA 4.559 4.559 4.253 0.306 RESID 29 (A): H 8.963 8.963 7.903 1.060 RESID 30 (C): HA 5.075 5.075 4.428 0.647 RESID 30 (C): H 8.550 8.550 8.155 0.395 RESID 31 (P): HA 4.492 4.492 4.470 0.022 RESID 32 (R): HA 4.119 4.119 4.147 -0.028 RESID 32 (R): H 8.549 8.549 8.585 -0.036 RESID 33 (G): H 9.072 9.072 8.850 0.222 RESID 34 (S): HA 5.177 5.177 4.828 0.349 RESID 34 (S): H 8.285 8.285 7.745 0.540 RESID 35 (R): HA 4.725 4.725 4.625 0.100 RESID 35 (R): H 9.225 9.225 8.478 0.747 RESID 36 (C): HA 4.694 4.694 5.187 -0.493 RESID 36 (C): H 8.578 8.578 8.294 0.284 RESID 37 (C): HA 5.389 5.389 5.245 0.144 RESID 37 (C): H 8.779 8.779 9.112 -0.333 RESID 38 (M): HA 4.694 4.694 4.873 -0.179 RESID 38 (M): H 9.100 9.100 8.545 0.555 RESID 39 (P): HA 4.496 4.496 4.650 -0.154 RESID 40 (T): HA 4.341 4.341 4.401 -0.060 RESID 40 (T): H 8.335 8.335 8.264 0.071 RESID 41 (V): HA 4.147 4.147 4.705 -0.558 RESID 41 (V): H 8.168 8.168 7.707 0.461 RESID 42 (A): HA 4.300 4.300 4.538 -0.238 RESID 42 (A): H 8.399 8.399 8.398 0.002 RESID 43 (A): HA 4.261 4.261 4.731 -0.470 RESID 43 (A): H 8.299 8.299 8.034 0.265 N HA C CA CB H RESID 3 (R): ----- 0.509 ----- ----- ----- -0.172 RESID 4 (R): ----- -0.013 ----- ----- ----- -0.206 RESID 5 (R): ----- -0.302 ----- ----- ----- ----- RESID 6 (R): ----- -0.169 ----- ----- ----- 0.551 RESID 9 (C): ----- -0.299 ----- ----- ----- ----- RESID 10 (E): ----- 0.304 ----- ----- ----- ----- RESID 11 (D): ----- 0.302 ----- ----- ----- 0.112 RESID 12 (V): ----- 0.653 ----- ----- ----- -0.307 RESID 13 (N): ----- -0.074 ----- ----- ----- -0.025 RESID 14 (G): ----- ----- ----- ----- ----- -0.096 RESID 15 (Q): ----- -0.067 ----- ----- ----- 0.878 RESID 16 (C): ----- -0.174 ----- ----- ----- 0.506 RESID 17 (Q): ----- 0.355 ----- ----- ----- 0.383 RESID 18 (P): ----- 0.151 ----- ----- ----- ----- RESID 19 (R): ----- -0.311 ----- ----- ----- -0.117 RESID 20 (G): ----- ----- ----- ----- ----- 0.084 RESID 21 (N): ----- 0.073 ----- ----- ----- 0.056 RESID 22 (P): ----- -0.008 ----- ----- ----- ----- RESID 23 (C): ----- 0.673 ----- ----- ----- 0.279 RESID 24 (L): ----- 0.347 ----- ----- ----- 0.312 RESID 25 (R): ----- -0.386 ----- ----- ----- 0.072 RESID 26 (L): ----- 0.092 ----- ----- ----- -0.510 RESID 27 (R): ----- -0.189 ----- ----- ----- 1.010 RESID 28 (G): ----- ----- ----- ----- ----- -0.056 RESID 29 (A): ----- 0.306 ----- ----- ----- 1.060 RESID 30 (C): ----- 0.647 ----- ----- ----- 0.395 RESID 31 (P): ----- 0.022 ----- ----- ----- ----- RESID 32 (R): ----- -0.028 ----- ----- ----- -0.036 RESID 33 (G): ----- ----- ----- ----- ----- 0.222 RESID 34 (S): ----- 0.349 ----- ----- ----- 0.540 RESID 35 (R): ----- 0.100 ----- ----- ----- 0.747 RESID 36 (C): ----- -0.493 ----- ----- ----- 0.284 RESID 37 (C): ----- 0.144 ----- ----- ----- -0.333 RESID 38 (M): ----- -0.179 ----- ----- ----- 0.555 RESID 39 (P): ----- -0.154 ----- ----- ----- ----- RESID 40 (T): ----- -0.060 ----- ----- ----- 0.071 RESID 41 (V): ----- -0.558 ----- ----- ----- 0.461 RESID 42 (A): ----- -0.238 ----- ----- ----- 0.002 RESID 43 (A): ----- -0.470 ----- ----- ----- 0.265 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 36 Average Difference: -0.026 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 33 Average Difference: -0.221 +/- 0.379 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.349 4.349 4.356 -0.007 RESID 2 (R): H 8.518 8.518 8.424 0.094 RESID 3 (R): HA 4.579 4.579 4.148 0.431 RESID 3 (R): H 8.502 8.502 8.585 -0.083 RESID 4 (R): HA 4.334 4.334 4.435 -0.101 RESID 4 (R): H 8.495 8.495 8.216 0.279 RESID 5 (R): HA 4.070 4.070 4.552 -0.482 RESID 6 (R): HA 4.390 4.390 4.590 -0.200 RESID 6 (R): H 8.815 8.815 8.027 0.788 RESID 9 (C): HA 4.049 4.049 4.318 -0.269 RESID 10 (E): HA 4.365 4.365 3.971 0.394 RESID 11 (D): HA 4.679 4.679 4.405 0.274 RESID 11 (D): H 7.970 7.970 7.740 0.230 RESID 12 (V): HA 4.596 4.596 4.336 0.260 RESID 12 (V): H 7.452 7.452 7.675 -0.223 RESID 13 (N): HA 4.369 4.369 4.329 0.040 RESID 13 (N): H 7.709 7.709 7.671 0.038 RESID 14 (G): H 7.550 7.550 7.793 -0.243 RESID 15 (Q): HA 4.554 4.554 4.721 -0.167 RESID 15 (Q): H 8.861 8.861 8.545 0.316 RESID 16 (C): HA 5.233 5.233 5.177 0.056 RESID 16 (C): H 9.086 9.086 8.710 0.376 RESID 17 (Q): HA 5.105 5.105 4.856 0.249 RESID 17 (Q): H 9.471 9.471 8.318 1.153 RESID 18 (P): HA 4.623 4.623 4.428 0.195 RESID 19 (R): HA 3.927 3.927 4.304 -0.377 RESID 19 (R): H 8.284 8.284 8.447 -0.163 RESID 20 (G): H 8.550 8.550 7.843 0.707 RESID 21 (N): HA 5.007 5.007 5.218 -0.211 RESID 21 (N): H 7.667 7.667 7.822 -0.155 RESID 22 (P): HA 4.368 4.368 4.427 -0.059 RESID 23 (C): HA 4.820 4.820 4.303 0.517 RESID 23 (C): H 8.354 8.354 7.742 0.612 RESID 24 (L): HA 4.595 4.595 4.619 -0.024 RESID 24 (L): H 9.047 9.047 7.898 1.149 RESID 25 (R): HA 4.498 4.498 4.620 -0.122 RESID 25 (R): H 8.252 8.252 8.458 -0.206 RESID 26 (L): HA 4.648 4.648 4.690 -0.042 RESID 26 (L): H 7.995 7.995 8.553 -0.558 RESID 27 (R): HA 4.351 4.351 4.533 -0.182 RESID 27 (R): H 8.615 8.615 7.530 1.085 RESID 28 (G): H 8.372 8.372 8.396 -0.024 RESID 29 (A): HA 4.559 4.559 4.370 0.189 RESID 29 (A): H 8.963 8.963 8.035 0.928 RESID 30 (C): HA 5.075 5.075 4.698 0.377 RESID 30 (C): H 8.550 8.550 8.011 0.539 RESID 31 (P): HA 4.492 4.492 4.575 -0.083 RESID 32 (R): HA 4.119 4.119 4.105 0.014 RESID 32 (R): H 8.549 8.549 8.653 -0.104 RESID 33 (G): H 9.072 9.072 8.754 0.318 RESID 34 (S): HA 5.177 5.177 4.830 0.347 RESID 34 (S): H 8.285 8.285 7.766 0.519 RESID 35 (R): HA 4.725 4.725 4.740 -0.015 RESID 35 (R): H 9.225 9.225 8.782 0.443 RESID 36 (C): HA 4.694 4.694 5.058 -0.364 RESID 36 (C): H 8.578 8.578 8.256 0.322 RESID 37 (C): HA 5.389 5.389 5.128 0.261 RESID 37 (C): H 8.779 8.779 9.241 -0.462 RESID 38 (M): HA 4.694 4.694 4.885 -0.191 RESID 38 (M): H 9.100 9.100 8.198 0.902 RESID 39 (P): HA 4.496 4.496 4.587 -0.091 RESID 40 (T): HA 4.341 4.341 4.491 -0.150 RESID 40 (T): H 8.335 8.335 8.275 0.060 RESID 41 (V): HA 4.147 4.147 4.358 -0.211 RESID 41 (V): H 8.168 8.168 7.095 1.073 RESID 42 (A): HA 4.300 4.300 4.599 -0.299 RESID 42 (A): H 8.399 8.399 8.513 -0.114 RESID 43 (A): HA 4.261 4.261 4.868 -0.607 RESID 43 (A): H 8.299 8.299 8.457 -0.158 N HA C CA CB H RESID 3 (R): ----- 0.431 ----- ----- ----- -0.083 RESID 4 (R): ----- -0.101 ----- ----- ----- 0.279 RESID 5 (R): ----- -0.482 ----- ----- ----- ----- RESID 6 (R): ----- -0.200 ----- ----- ----- 0.788 RESID 9 (C): ----- -0.269 ----- ----- ----- ----- RESID 10 (E): ----- 0.394 ----- ----- ----- ----- RESID 11 (D): ----- 0.274 ----- ----- ----- 0.230 RESID 12 (V): ----- 0.260 ----- ----- ----- -0.223 RESID 13 (N): ----- 0.040 ----- ----- ----- 0.038 RESID 14 (G): ----- ----- ----- ----- ----- -0.243 RESID 15 (Q): ----- -0.167 ----- ----- ----- 0.316 RESID 16 (C): ----- 0.056 ----- ----- ----- 0.376 RESID 17 (Q): ----- 0.249 ----- ----- ----- 1.153 RESID 18 (P): ----- 0.195 ----- ----- ----- ----- RESID 19 (R): ----- -0.377 ----- ----- ----- -0.163 RESID 20 (G): ----- ----- ----- ----- ----- 0.707 RESID 21 (N): ----- -0.211 ----- ----- ----- -0.155 RESID 22 (P): ----- -0.059 ----- ----- ----- ----- RESID 23 (C): ----- 0.517 ----- ----- ----- 0.612 RESID 24 (L): ----- -0.024 ----- ----- ----- 1.149 RESID 25 (R): ----- -0.122 ----- ----- ----- -0.206 RESID 26 (L): ----- -0.042 ----- ----- ----- -0.558 RESID 27 (R): ----- -0.182 ----- ----- ----- 1.085 RESID 28 (G): ----- ----- ----- ----- ----- -0.024 RESID 29 (A): ----- 0.189 ----- ----- ----- 0.928 RESID 30 (C): ----- 0.377 ----- ----- ----- 0.539 RESID 31 (P): ----- -0.083 ----- ----- ----- ----- RESID 32 (R): ----- 0.014 ----- ----- ----- -0.104 RESID 33 (G): ----- ----- ----- ----- ----- 0.318 RESID 34 (S): ----- 0.347 ----- ----- ----- 0.519 RESID 35 (R): ----- -0.015 ----- ----- ----- 0.443 RESID 36 (C): ----- -0.364 ----- ----- ----- 0.322 RESID 37 (C): ----- 0.261 ----- ----- ----- -0.462 RESID 38 (M): ----- -0.191 ----- ----- ----- 0.902 RESID 39 (P): ----- -0.091 ----- ----- ----- ----- RESID 40 (T): ----- -0.150 ----- ----- ----- 0.060 RESID 41 (V): ----- -0.211 ----- ----- ----- 1.073 RESID 42 (A): ----- -0.299 ----- ----- ----- -0.114 RESID 43 (A): ----- -0.607 ----- ----- ----- -0.158 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 36 Average Difference: 0.018 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 33 Average Difference: -0.286 +/- 0.487 ppm