For BMRB entry 25948: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.443 0.501 RESID 3 (E): HA 4.400 4.400 4.335 0.065 RESID 3 (E): H 8.773 8.773 8.506 0.267 RESID 4 (G): H 8.650 8.650 8.578 0.072 RESID 5 (T): HA 4.278 4.278 4.225 0.053 RESID 5 (T): H 8.104 8.104 7.625 0.479 RESID 6 (F): HA 4.636 4.636 4.761 -0.125 RESID 6 (F): H 8.457 8.457 8.489 -0.032 RESID 7 (T): HA 4.267 4.267 4.432 -0.165 RESID 7 (T): H 8.127 8.127 8.318 -0.191 RESID 8 (S): HA 4.363 4.363 4.187 0.176 RESID 8 (S): H 8.355 8.355 7.570 0.785 RESID 9 (D): HA 4.667 4.667 4.787 -0.120 RESID 9 (D): H 8.589 8.589 7.605 0.984 RESID 10 (C): HA 4.610 4.610 4.188 0.422 RESID 10 (C): H 8.578 8.578 8.837 -0.259 RESID 11 (S): HA 4.102 4.102 4.106 -0.004 RESID 11 (S): H 8.492 8.492 8.787 -0.295 RESID 12 (K): HA 4.105 4.105 4.158 -0.053 RESID 12 (K): H 7.752 7.752 7.789 -0.037 RESID 13 (Q): HA 3.944 3.944 4.171 -0.227 RESID 13 (Q): H 8.230 8.230 8.398 -0.168 RESID 14 (C): HA 4.514 4.514 4.179 0.335 RESID 14 (C): H 8.716 8.716 8.480 0.236 RESID 15 (E): HA 4.274 4.274 4.158 0.116 RESID 15 (E): H 7.885 7.885 8.279 -0.394 RESID 16 (E): HA 4.306 4.306 4.261 0.045 RESID 16 (E): H 7.962 7.962 7.989 -0.027 RESID 17 (G): H 7.994 7.994 7.797 0.197 RESID 18 (I): HA 4.342 4.342 4.530 -0.188 RESID 18 (I): H 7.936 7.936 8.215 -0.279 RESID 19 (G): H 8.643 8.643 8.587 0.056 RESID 20 (H): HA 4.490 4.490 4.376 0.114 RESID 20 (H): H 8.409 8.409 7.939 0.470 RESID 21 (K): HA 4.073 4.073 3.556 0.517 RESID 21 (K): H 7.977 7.977 8.433 -0.456 RESID 22 (Y): HA 4.728 4.728 4.312 0.416 RESID 22 (Y): H 8.145 8.145 7.275 0.870 RESID 23 (P): HA 4.232 4.232 4.249 -0.017 RESID 24 (F): HA 4.479 4.479 4.877 -0.398 RESID 24 (F): H 7.487 7.487 6.761 0.726 RESID 25 (C): HA 4.829 4.829 4.838 -0.009 RESID 25 (C): H 7.692 7.692 7.519 0.173 RESID 26 (H): HA 4.649 4.649 4.791 -0.142 RESID 26 (H): H 8.651 8.651 8.878 -0.227 RESID 27 (C): HA 4.694 4.694 4.806 -0.112 RESID 27 (C): H 8.739 8.739 9.019 -0.280 N HA C CA CB H RESID 3 (E): ----- 0.065 ----- ----- ----- 0.267 RESID 4 (G): ----- ----- ----- ----- ----- 0.072 RESID 5 (T): ----- 0.053 ----- ----- ----- 0.479 RESID 6 (F): ----- -0.125 ----- ----- ----- -0.032 RESID 7 (T): ----- -0.165 ----- ----- ----- -0.191 RESID 8 (S): ----- 0.176 ----- ----- ----- 0.785 RESID 9 (D): ----- -0.120 ----- ----- ----- 0.984 RESID 10 (C): ----- 0.422 ----- ----- ----- -0.259 RESID 11 (S): ----- -0.004 ----- ----- ----- -0.295 RESID 12 (K): ----- -0.053 ----- ----- ----- -0.037 RESID 13 (Q): ----- -0.227 ----- ----- ----- -0.168 RESID 14 (C): ----- 0.335 ----- ----- ----- 0.236 RESID 15 (E): ----- 0.116 ----- ----- ----- -0.394 RESID 16 (E): ----- 0.045 ----- ----- ----- -0.027 RESID 17 (G): ----- ----- ----- ----- ----- 0.197 RESID 18 (I): ----- -0.188 ----- ----- ----- -0.279 RESID 19 (G): ----- ----- ----- ----- ----- 0.056 RESID 20 (H): ----- 0.114 ----- ----- ----- 0.470 RESID 21 (K): ----- 0.517 ----- ----- ----- -0.456 RESID 22 (Y): ----- 0.416 ----- ----- ----- 0.870 RESID 23 (P): ----- -0.017 ----- ----- ----- ----- RESID 24 (F): ----- -0.398 ----- ----- ----- 0.726 RESID 25 (C): ----- -0.009 ----- ----- ----- 0.173 RESID 26 (H): ----- -0.142 ----- ----- ----- -0.227 RESID 27 (C): ----- -0.112 ----- ----- ----- -0.280 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 30 Average Difference: -0.019 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 25 Average Difference: -0.127 +/- 0.417 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.527 0.417 RESID 3 (E): HA 4.400 4.400 4.377 0.023 RESID 3 (E): H 8.773 8.773 8.509 0.264 RESID 4 (G): H 8.650 8.650 8.583 0.067 RESID 5 (T): HA 4.278 4.278 4.336 -0.058 RESID 5 (T): H 8.104 8.104 8.127 -0.023 RESID 6 (F): HA 4.636 4.636 4.769 -0.133 RESID 6 (F): H 8.457 8.457 7.972 0.485 RESID 7 (T): HA 4.267 4.267 4.737 -0.470 RESID 7 (T): H 8.127 8.127 8.467 -0.340 RESID 8 (S): HA 4.363 4.363 4.491 -0.128 RESID 8 (S): H 8.355 8.355 8.182 0.173 RESID 9 (D): HA 4.667 4.667 4.736 -0.069 RESID 9 (D): H 8.589 8.589 7.529 1.060 RESID 10 (C): HA 4.610 4.610 4.194 0.416 RESID 10 (C): H 8.578 8.578 8.938 -0.360 RESID 11 (S): HA 4.102 4.102 4.172 -0.070 RESID 11 (S): H 8.492 8.492 8.074 0.418 RESID 12 (K): HA 4.105 4.105 4.012 0.093 RESID 12 (K): H 7.752 7.752 8.236 -0.484 RESID 13 (Q): HA 3.944 3.944 4.168 -0.224 RESID 13 (Q): H 8.230 8.230 8.350 -0.120 RESID 14 (C): HA 4.514 4.514 4.213 0.301 RESID 14 (C): H 8.716 8.716 7.841 0.875 RESID 15 (E): HA 4.274 4.274 4.024 0.250 RESID 15 (E): H 7.885 7.885 8.436 -0.551 RESID 16 (E): HA 4.306 4.306 4.165 0.141 RESID 16 (E): H 7.962 7.962 8.552 -0.590 RESID 17 (G): H 7.994 7.994 7.698 0.296 RESID 18 (I): HA 4.342 4.342 4.225 0.117 RESID 18 (I): H 7.936 7.936 8.484 -0.548 RESID 19 (G): H 8.643 8.643 8.571 0.072 RESID 20 (H): HA 4.490 4.490 4.524 -0.034 RESID 20 (H): H 8.409 8.409 7.785 0.624 RESID 21 (K): HA 4.073 4.073 3.707 0.366 RESID 21 (K): H 7.977 7.977 8.448 -0.471 RESID 22 (Y): HA 4.728 4.728 4.326 0.402 RESID 22 (Y): H 8.145 8.145 7.339 0.806 RESID 23 (P): HA 4.232 4.232 4.391 -0.159 RESID 24 (F): HA 4.479 4.479 4.805 -0.326 RESID 24 (F): H 7.487 7.487 7.058 0.429 RESID 25 (C): HA 4.829 4.829 4.792 0.037 RESID 25 (C): H 7.692 7.692 7.350 0.342 RESID 26 (H): HA 4.649 4.649 4.645 0.004 RESID 26 (H): H 8.651 8.651 8.782 -0.131 RESID 27 (C): HA 4.694 4.694 4.666 0.028 RESID 27 (C): H 8.739 8.739 8.617 0.122 N HA C CA CB H RESID 3 (E): ----- 0.023 ----- ----- ----- 0.264 RESID 4 (G): ----- ----- ----- ----- ----- 0.067 RESID 5 (T): ----- -0.058 ----- ----- ----- -0.023 RESID 6 (F): ----- -0.133 ----- ----- ----- 0.485 RESID 7 (T): ----- -0.470 ----- ----- ----- -0.340 RESID 8 (S): ----- -0.128 ----- ----- ----- 0.173 RESID 9 (D): ----- -0.069 ----- ----- ----- 1.060 RESID 10 (C): ----- 0.416 ----- ----- ----- -0.360 RESID 11 (S): ----- -0.070 ----- ----- ----- 0.418 RESID 12 (K): ----- 0.093 ----- ----- ----- -0.484 RESID 13 (Q): ----- -0.224 ----- ----- ----- -0.120 RESID 14 (C): ----- 0.301 ----- ----- ----- 0.875 RESID 15 (E): ----- 0.250 ----- ----- ----- -0.551 RESID 16 (E): ----- 0.141 ----- ----- ----- -0.590 RESID 17 (G): ----- ----- ----- ----- ----- 0.296 RESID 18 (I): ----- 0.117 ----- ----- ----- -0.548 RESID 19 (G): ----- ----- ----- ----- ----- 0.072 RESID 20 (H): ----- -0.034 ----- ----- ----- 0.624 RESID 21 (K): ----- 0.366 ----- ----- ----- -0.471 RESID 22 (Y): ----- 0.402 ----- ----- ----- 0.806 RESID 23 (P): ----- -0.159 ----- ----- ----- ----- RESID 24 (F): ----- -0.326 ----- ----- ----- 0.429 RESID 25 (C): ----- 0.037 ----- ----- ----- 0.342 RESID 26 (H): ----- 0.004 ----- ----- ----- -0.131 RESID 27 (C): ----- 0.028 ----- ----- ----- 0.122 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 30 Average Difference: -0.060 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.478 ppm Count: 25 Average Difference: -0.113 +/- 0.474 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.075 0.869 RESID 3 (E): HA 4.400 4.400 4.487 -0.087 RESID 3 (E): H 8.773 8.773 8.378 0.395 RESID 4 (G): H 8.650 8.650 8.724 -0.074 RESID 5 (T): HA 4.278 4.278 4.037 0.241 RESID 5 (T): H 8.104 8.104 8.061 0.043 RESID 6 (F): HA 4.636 4.636 4.709 -0.073 RESID 6 (F): H 8.457 8.457 7.809 0.648 RESID 7 (T): HA 4.267 4.267 3.960 0.307 RESID 7 (T): H 8.127 8.127 8.203 -0.076 RESID 8 (S): HA 4.363 4.363 4.450 -0.087 RESID 8 (S): H 8.355 8.355 7.928 0.427 RESID 9 (D): HA 4.667 4.667 4.593 0.074 RESID 9 (D): H 8.589 8.589 7.626 0.963 RESID 10 (C): HA 4.610 4.610 4.148 0.462 RESID 10 (C): H 8.578 8.578 8.880 -0.302 RESID 11 (S): HA 4.102 4.102 4.156 -0.054 RESID 11 (S): H 8.492 8.492 9.267 -0.775 RESID 12 (K): HA 4.105 4.105 4.164 -0.059 RESID 12 (K): H 7.752 7.752 7.503 0.249 RESID 13 (Q): HA 3.944 3.944 4.203 -0.259 RESID 13 (Q): H 8.230 8.230 7.980 0.250 RESID 14 (C): HA 4.514 4.514 4.548 -0.034 RESID 14 (C): H 8.716 8.716 7.812 0.904 RESID 15 (E): HA 4.274 4.274 4.210 0.064 RESID 15 (E): H 7.885 7.885 8.078 -0.193 RESID 16 (E): HA 4.306 4.306 4.350 -0.044 RESID 16 (E): H 7.962 7.962 8.041 -0.079 RESID 17 (G): H 7.994 7.994 7.737 0.257 RESID 18 (I): HA 4.342 4.342 4.419 -0.077 RESID 18 (I): H 7.936 7.936 8.572 -0.636 RESID 19 (G): H 8.643 8.643 8.681 -0.038 RESID 20 (H): HA 4.490 4.490 4.500 -0.010 RESID 20 (H): H 8.409 8.409 7.628 0.781 RESID 21 (K): HA 4.073 4.073 3.684 0.389 RESID 21 (K): H 7.977 7.977 8.403 -0.426 RESID 22 (Y): HA 4.728 4.728 4.236 0.492 RESID 22 (Y): H 8.145 8.145 7.510 0.635 RESID 23 (P): HA 4.232 4.232 4.147 0.085 RESID 24 (F): HA 4.479 4.479 4.764 -0.285 RESID 24 (F): H 7.487 7.487 6.672 0.815 RESID 25 (C): HA 4.829 4.829 4.786 0.043 RESID 25 (C): H 7.692 7.692 7.384 0.308 RESID 26 (H): HA 4.649 4.649 4.840 -0.191 RESID 26 (H): H 8.651 8.651 8.242 0.409 RESID 27 (C): HA 4.694 4.694 4.685 0.009 RESID 27 (C): H 8.739 8.739 8.909 -0.170 N HA C CA CB H RESID 3 (E): ----- -0.087 ----- ----- ----- 0.395 RESID 4 (G): ----- ----- ----- ----- ----- -0.074 RESID 5 (T): ----- 0.241 ----- ----- ----- 0.043 RESID 6 (F): ----- -0.073 ----- ----- ----- 0.648 RESID 7 (T): ----- 0.307 ----- ----- ----- -0.076 RESID 8 (S): ----- -0.087 ----- ----- ----- 0.427 RESID 9 (D): ----- 0.074 ----- ----- ----- 0.963 RESID 10 (C): ----- 0.462 ----- ----- ----- -0.302 RESID 11 (S): ----- -0.054 ----- ----- ----- -0.775 RESID 12 (K): ----- -0.059 ----- ----- ----- 0.249 RESID 13 (Q): ----- -0.259 ----- ----- ----- 0.250 RESID 14 (C): ----- -0.034 ----- ----- ----- 0.904 RESID 15 (E): ----- 0.064 ----- ----- ----- -0.193 RESID 16 (E): ----- -0.044 ----- ----- ----- -0.079 RESID 17 (G): ----- ----- ----- ----- ----- 0.257 RESID 18 (I): ----- -0.077 ----- ----- ----- -0.636 RESID 19 (G): ----- ----- ----- ----- ----- -0.038 RESID 20 (H): ----- -0.010 ----- ----- ----- 0.781 RESID 21 (K): ----- 0.389 ----- ----- ----- -0.426 RESID 22 (Y): ----- 0.492 ----- ----- ----- 0.635 RESID 23 (P): ----- 0.085 ----- ----- ----- ----- RESID 24 (F): ----- -0.285 ----- ----- ----- 0.815 RESID 25 (C): ----- 0.043 ----- ----- ----- 0.308 RESID 26 (H): ----- -0.191 ----- ----- ----- 0.409 RESID 27 (C): ----- 0.009 ----- ----- ----- -0.170 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 30 Average Difference: -0.066 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.520 ppm Count: 25 Average Difference: -0.207 +/- 0.486 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.561 0.383 RESID 3 (E): HA 4.400 4.400 4.608 -0.208 RESID 3 (E): H 8.773 8.773 8.014 0.759 RESID 4 (G): H 8.650 8.650 8.421 0.229 RESID 5 (T): HA 4.278 4.278 4.302 -0.024 RESID 5 (T): H 8.104 8.104 8.082 0.022 RESID 6 (F): HA 4.636 4.636 4.670 -0.034 RESID 6 (F): H 8.457 8.457 7.950 0.507 RESID 7 (T): HA 4.267 4.267 4.503 -0.236 RESID 7 (T): H 8.127 8.127 8.238 -0.111 RESID 8 (S): HA 4.363 4.363 4.289 0.074 RESID 8 (S): H 8.355 8.355 7.034 1.321 RESID 9 (D): HA 4.667 4.667 4.865 -0.198 RESID 9 (D): H 8.589 8.589 7.826 0.763 RESID 10 (C): HA 4.610 4.610 4.440 0.170 RESID 10 (C): H 8.578 8.578 8.909 -0.331 RESID 11 (S): HA 4.102 4.102 4.266 -0.164 RESID 11 (S): H 8.492 8.492 8.742 -0.250 RESID 12 (K): HA 4.105 4.105 4.130 -0.025 RESID 12 (K): H 7.752 7.752 7.709 0.043 RESID 13 (Q): HA 3.944 3.944 4.036 -0.092 RESID 13 (Q): H 8.230 8.230 8.020 0.210 RESID 14 (C): HA 4.514 4.514 4.391 0.123 RESID 14 (C): H 8.716 8.716 8.287 0.429 RESID 15 (E): HA 4.274 4.274 4.108 0.166 RESID 15 (E): H 7.885 7.885 7.903 -0.018 RESID 16 (E): HA 4.306 4.306 4.315 -0.009 RESID 16 (E): H 7.962 7.962 8.270 -0.308 RESID 17 (G): H 7.994 7.994 7.698 0.296 RESID 18 (I): HA 4.342 4.342 4.389 -0.047 RESID 18 (I): H 7.936 7.936 8.618 -0.682 RESID 19 (G): H 8.643 8.643 8.678 -0.035 RESID 20 (H): HA 4.490 4.490 4.323 0.167 RESID 20 (H): H 8.409 8.409 7.917 0.492 RESID 21 (K): HA 4.073 4.073 3.594 0.479 RESID 21 (K): H 7.977 7.977 8.435 -0.458 RESID 22 (Y): HA 4.728 4.728 4.391 0.337 RESID 22 (Y): H 8.145 8.145 7.250 0.895 RESID 23 (P): HA 4.232 4.232 4.169 0.063 RESID 24 (F): HA 4.479 4.479 4.833 -0.354 RESID 24 (F): H 7.487 7.487 6.715 0.772 RESID 25 (C): HA 4.829 4.829 4.886 -0.057 RESID 25 (C): H 7.692 7.692 7.604 0.088 RESID 26 (H): HA 4.649 4.649 4.759 -0.110 RESID 26 (H): H 8.651 8.651 9.095 -0.444 RESID 27 (C): HA 4.694 4.694 4.583 0.111 RESID 27 (C): H 8.739 8.739 9.081 -0.342 N HA C CA CB H RESID 3 (E): ----- -0.208 ----- ----- ----- 0.759 RESID 4 (G): ----- ----- ----- ----- ----- 0.229 RESID 5 (T): ----- -0.024 ----- ----- ----- 0.022 RESID 6 (F): ----- -0.034 ----- ----- ----- 0.507 RESID 7 (T): ----- -0.236 ----- ----- ----- -0.111 RESID 8 (S): ----- 0.074 ----- ----- ----- 1.321 RESID 9 (D): ----- -0.198 ----- ----- ----- 0.763 RESID 10 (C): ----- 0.170 ----- ----- ----- -0.331 RESID 11 (S): ----- -0.164 ----- ----- ----- -0.250 RESID 12 (K): ----- -0.025 ----- ----- ----- 0.043 RESID 13 (Q): ----- -0.092 ----- ----- ----- 0.210 RESID 14 (C): ----- 0.123 ----- ----- ----- 0.429 RESID 15 (E): ----- 0.166 ----- ----- ----- -0.018 RESID 16 (E): ----- -0.009 ----- ----- ----- -0.308 RESID 17 (G): ----- ----- ----- ----- ----- 0.296 RESID 18 (I): ----- -0.047 ----- ----- ----- -0.682 RESID 19 (G): ----- ----- ----- ----- ----- -0.035 RESID 20 (H): ----- 0.167 ----- ----- ----- 0.492 RESID 21 (K): ----- 0.479 ----- ----- ----- -0.458 RESID 22 (Y): ----- 0.337 ----- ----- ----- 0.895 RESID 23 (P): ----- 0.063 ----- ----- ----- ----- RESID 24 (F): ----- -0.354 ----- ----- ----- 0.772 RESID 25 (C): ----- -0.057 ----- ----- ----- 0.088 RESID 26 (H): ----- -0.110 ----- ----- ----- -0.444 RESID 27 (C): ----- 0.111 ----- ----- ----- -0.342 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 30 Average Difference: -0.017 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.514 ppm Count: 25 Average Difference: -0.169 +/- 0.495 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.610 0.334 RESID 3 (E): HA 4.400 4.400 4.444 -0.044 RESID 3 (E): H 8.773 8.773 7.843 0.930 RESID 4 (G): H 8.650 8.650 8.544 0.106 RESID 5 (T): HA 4.278 4.278 4.231 0.047 RESID 5 (T): H 8.104 8.104 8.050 0.054 RESID 6 (F): HA 4.636 4.636 4.723 -0.087 RESID 6 (F): H 8.457 8.457 7.858 0.599 RESID 7 (T): HA 4.267 4.267 4.208 0.059 RESID 7 (T): H 8.127 8.127 8.569 -0.442 RESID 8 (S): HA 4.363 4.363 4.146 0.217 RESID 8 (S): H 8.355 8.355 7.350 1.005 RESID 9 (D): HA 4.667 4.667 4.823 -0.156 RESID 9 (D): H 8.589 8.589 7.238 1.351 RESID 10 (C): HA 4.610 4.610 4.328 0.282 RESID 10 (C): H 8.578 8.578 8.922 -0.344 RESID 11 (S): HA 4.102 4.102 4.231 -0.129 RESID 11 (S): H 8.492 8.492 8.835 -0.343 RESID 12 (K): HA 4.105 4.105 3.957 0.148 RESID 12 (K): H 7.752 7.752 7.501 0.251 RESID 13 (Q): HA 3.944 3.944 3.990 -0.046 RESID 13 (Q): H 8.230 8.230 7.959 0.271 RESID 14 (C): HA 4.514 4.514 4.224 0.290 RESID 14 (C): H 8.716 8.716 7.952 0.764 RESID 15 (E): HA 4.274 4.274 4.063 0.211 RESID 15 (E): H 7.885 7.885 7.989 -0.104 RESID 16 (E): HA 4.306 4.306 4.246 0.060 RESID 16 (E): H 7.962 7.962 8.325 -0.363 RESID 17 (G): H 7.994 7.994 7.683 0.311 RESID 18 (I): HA 4.342 4.342 4.328 0.014 RESID 18 (I): H 7.936 7.936 8.325 -0.389 RESID 19 (G): H 8.643 8.643 8.450 0.193 RESID 20 (H): HA 4.490 4.490 4.299 0.191 RESID 20 (H): H 8.409 8.409 8.070 0.339 RESID 21 (K): HA 4.073 4.073 3.537 0.536 RESID 21 (K): H 7.977 7.977 8.441 -0.464 RESID 22 (Y): HA 4.728 4.728 4.505 0.223 RESID 22 (Y): H 8.145 8.145 7.208 0.937 RESID 23 (P): HA 4.232 4.232 4.264 -0.032 RESID 24 (F): HA 4.479 4.479 4.927 -0.448 RESID 24 (F): H 7.487 7.487 6.651 0.836 RESID 25 (C): HA 4.829 4.829 4.829 -0.000 RESID 25 (C): H 7.692 7.692 7.630 0.062 RESID 26 (H): HA 4.649 4.649 4.799 -0.150 RESID 26 (H): H 8.651 8.651 8.684 -0.033 RESID 27 (C): HA 4.694 4.694 4.715 -0.022 RESID 27 (C): H 8.739 8.739 8.833 -0.094 N HA C CA CB H RESID 3 (E): ----- -0.044 ----- ----- ----- 0.930 RESID 4 (G): ----- ----- ----- ----- ----- 0.106 RESID 5 (T): ----- 0.047 ----- ----- ----- 0.054 RESID 6 (F): ----- -0.087 ----- ----- ----- 0.599 RESID 7 (T): ----- 0.059 ----- ----- ----- -0.442 RESID 8 (S): ----- 0.217 ----- ----- ----- 1.005 RESID 9 (D): ----- -0.156 ----- ----- ----- 1.351 RESID 10 (C): ----- 0.282 ----- ----- ----- -0.344 RESID 11 (S): ----- -0.129 ----- ----- ----- -0.343 RESID 12 (K): ----- 0.148 ----- ----- ----- 0.251 RESID 13 (Q): ----- -0.046 ----- ----- ----- 0.271 RESID 14 (C): ----- 0.290 ----- ----- ----- 0.764 RESID 15 (E): ----- 0.211 ----- ----- ----- -0.104 RESID 16 (E): ----- 0.060 ----- ----- ----- -0.363 RESID 17 (G): ----- ----- ----- ----- ----- 0.311 RESID 18 (I): ----- 0.014 ----- ----- ----- -0.389 RESID 19 (G): ----- ----- ----- ----- ----- 0.193 RESID 20 (H): ----- 0.191 ----- ----- ----- 0.339 RESID 21 (K): ----- 0.536 ----- ----- ----- -0.464 RESID 22 (Y): ----- 0.223 ----- ----- ----- 0.937 RESID 23 (P): ----- -0.032 ----- ----- ----- ----- RESID 24 (F): ----- -0.448 ----- ----- ----- 0.836 RESID 25 (C): ----- -0.000 ----- ----- ----- 0.062 RESID 26 (H): ----- -0.150 ----- ----- ----- -0.033 RESID 27 (C): ----- -0.022 ----- ----- ----- -0.094 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 30 Average Difference: -0.092 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 25 Average Difference: -0.231 +/- 0.515 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.678 0.266 RESID 3 (E): HA 4.400 4.400 4.180 0.220 RESID 3 (E): H 8.773 8.773 8.229 0.544 RESID 4 (G): H 8.650 8.650 8.861 -0.211 RESID 5 (T): HA 4.278 4.278 4.187 0.091 RESID 5 (T): H 8.104 8.104 7.753 0.351 RESID 6 (F): HA 4.636 4.636 4.732 -0.096 RESID 6 (F): H 8.457 8.457 8.300 0.157 RESID 7 (T): HA 4.267 4.267 4.282 -0.015 RESID 7 (T): H 8.127 8.127 8.260 -0.133 RESID 8 (S): HA 4.363 4.363 4.408 -0.045 RESID 8 (S): H 8.355 8.355 7.778 0.577 RESID 9 (D): HA 4.667 4.667 4.751 -0.084 RESID 9 (D): H 8.589 8.589 7.895 0.694 RESID 10 (C): HA 4.610 4.610 4.363 0.247 RESID 10 (C): H 8.578 8.578 8.936 -0.358 RESID 11 (S): HA 4.102 4.102 4.110 -0.008 RESID 11 (S): H 8.492 8.492 9.151 -0.659 RESID 12 (K): HA 4.105 4.105 4.122 -0.017 RESID 12 (K): H 7.752 7.752 7.692 0.060 RESID 13 (Q): HA 3.944 3.944 3.952 -0.008 RESID 13 (Q): H 8.230 8.230 8.139 0.091 RESID 14 (C): HA 4.514 4.514 4.228 0.286 RESID 14 (C): H 8.716 8.716 8.521 0.195 RESID 15 (E): HA 4.274 4.274 4.178 0.096 RESID 15 (E): H 7.885 7.885 8.130 -0.245 RESID 16 (E): HA 4.306 4.306 4.206 0.100 RESID 16 (E): H 7.962 7.962 8.565 -0.603 RESID 17 (G): H 7.994 7.994 7.848 0.146 RESID 18 (I): HA 4.342 4.342 4.115 0.227 RESID 18 (I): H 7.936 7.936 8.281 -0.345 RESID 19 (G): H 8.643 8.643 8.506 0.137 RESID 20 (H): HA 4.490 4.490 4.219 0.271 RESID 20 (H): H 8.409 8.409 7.798 0.611 RESID 21 (K): HA 4.073 4.073 3.708 0.365 RESID 21 (K): H 7.977 7.977 8.504 -0.527 RESID 22 (Y): HA 4.728 4.728 4.384 0.344 RESID 22 (Y): H 8.145 8.145 7.486 0.659 RESID 23 (P): HA 4.232 4.232 4.062 0.170 RESID 24 (F): HA 4.479 4.479 4.712 -0.233 RESID 24 (F): H 7.487 7.487 6.467 1.020 RESID 25 (C): HA 4.829 4.829 4.803 0.026 RESID 25 (C): H 7.692 7.692 7.206 0.486 RESID 26 (H): HA 4.649 4.649 4.731 -0.082 RESID 26 (H): H 8.651 8.651 8.242 0.409 RESID 27 (C): HA 4.694 4.694 4.962 -0.268 RESID 27 (C): H 8.739 8.739 9.141 -0.402 N HA C CA CB H RESID 3 (E): ----- 0.220 ----- ----- ----- 0.544 RESID 4 (G): ----- ----- ----- ----- ----- -0.211 RESID 5 (T): ----- 0.091 ----- ----- ----- 0.351 RESID 6 (F): ----- -0.096 ----- ----- ----- 0.157 RESID 7 (T): ----- -0.015 ----- ----- ----- -0.133 RESID 8 (S): ----- -0.045 ----- ----- ----- 0.577 RESID 9 (D): ----- -0.084 ----- ----- ----- 0.694 RESID 10 (C): ----- 0.247 ----- ----- ----- -0.358 RESID 11 (S): ----- -0.008 ----- ----- ----- -0.659 RESID 12 (K): ----- -0.017 ----- ----- ----- 0.060 RESID 13 (Q): ----- -0.008 ----- ----- ----- 0.091 RESID 14 (C): ----- 0.286 ----- ----- ----- 0.195 RESID 15 (E): ----- 0.096 ----- ----- ----- -0.245 RESID 16 (E): ----- 0.100 ----- ----- ----- -0.603 RESID 17 (G): ----- ----- ----- ----- ----- 0.146 RESID 18 (I): ----- 0.227 ----- ----- ----- -0.345 RESID 19 (G): ----- ----- ----- ----- ----- 0.137 RESID 20 (H): ----- 0.271 ----- ----- ----- 0.611 RESID 21 (K): ----- 0.365 ----- ----- ----- -0.527 RESID 22 (Y): ----- 0.344 ----- ----- ----- 0.659 RESID 23 (P): ----- 0.170 ----- ----- ----- ----- RESID 24 (F): ----- -0.233 ----- ----- ----- 1.020 RESID 25 (C): ----- 0.026 ----- ----- ----- 0.486 RESID 26 (H): ----- -0.082 ----- ----- ----- 0.409 RESID 27 (C): ----- -0.268 ----- ----- ----- -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: 0.200 ppm Count: 30 Average Difference: -0.092 +/- 0.181 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: 0.459 ppm Count: 25 Average Difference: -0.117 +/- 0.454 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.297 0.647 RESID 3 (E): HA 4.400 4.400 4.687 -0.287 RESID 3 (E): H 8.773 8.773 8.632 0.141 RESID 4 (G): H 8.650 8.650 8.565 0.085 RESID 5 (T): HA 4.278 4.278 4.236 0.042 RESID 5 (T): H 8.104 8.104 7.840 0.264 RESID 6 (F): HA 4.636 4.636 4.769 -0.133 RESID 6 (F): H 8.457 8.457 8.110 0.347 RESID 7 (T): HA 4.267 4.267 4.192 0.075 RESID 7 (T): H 8.127 8.127 8.545 -0.418 RESID 8 (S): HA 4.363 4.363 4.312 0.051 RESID 8 (S): H 8.355 8.355 7.174 1.181 RESID 9 (D): HA 4.667 4.667 4.904 -0.237 RESID 9 (D): H 8.589 8.589 7.389 1.200 RESID 10 (C): HA 4.610 4.610 4.334 0.276 RESID 10 (C): H 8.578 8.578 8.901 -0.323 RESID 11 (S): HA 4.102 4.102 4.148 -0.046 RESID 11 (S): H 8.492 8.492 8.307 0.185 RESID 12 (K): HA 4.105 4.105 3.896 0.209 RESID 12 (K): H 7.752 7.752 8.660 -0.908 RESID 13 (Q): HA 3.944 3.944 4.087 -0.143 RESID 13 (Q): H 8.230 8.230 7.933 0.297 RESID 14 (C): HA 4.514 4.514 4.476 0.038 RESID 14 (C): H 8.716 8.716 7.785 0.931 RESID 15 (E): HA 4.274 4.274 4.164 0.110 RESID 15 (E): H 7.885 7.885 8.423 -0.538 RESID 16 (E): HA 4.306 4.306 4.270 0.036 RESID 16 (E): H 7.962 7.962 8.426 -0.464 RESID 17 (G): H 7.994 7.994 7.732 0.262 RESID 18 (I): HA 4.342 4.342 4.388 -0.046 RESID 18 (I): H 7.936 7.936 9.005 -1.069 RESID 19 (G): H 8.643 8.643 8.662 -0.019 RESID 20 (H): HA 4.490 4.490 4.525 -0.035 RESID 20 (H): H 8.409 8.409 7.727 0.682 RESID 21 (K): HA 4.073 4.073 3.579 0.494 RESID 21 (K): H 7.977 7.977 8.628 -0.651 RESID 22 (Y): HA 4.728 4.728 4.295 0.433 RESID 22 (Y): H 8.145 8.145 7.311 0.834 RESID 23 (P): HA 4.232 4.232 4.240 -0.008 RESID 24 (F): HA 4.479 4.479 4.834 -0.355 RESID 24 (F): H 7.487 7.487 6.780 0.707 RESID 25 (C): HA 4.829 4.829 4.852 -0.023 RESID 25 (C): H 7.692 7.692 7.387 0.305 RESID 26 (H): HA 4.649 4.649 4.803 -0.154 RESID 26 (H): H 8.651 8.651 8.916 -0.265 RESID 27 (C): HA 4.694 4.694 4.678 0.016 RESID 27 (C): H 8.739 8.739 8.572 0.167 N HA C CA CB H RESID 3 (E): ----- -0.287 ----- ----- ----- 0.141 RESID 4 (G): ----- ----- ----- ----- ----- 0.085 RESID 5 (T): ----- 0.042 ----- ----- ----- 0.264 RESID 6 (F): ----- -0.133 ----- ----- ----- 0.347 RESID 7 (T): ----- 0.075 ----- ----- ----- -0.418 RESID 8 (S): ----- 0.051 ----- ----- ----- 1.181 RESID 9 (D): ----- -0.237 ----- ----- ----- 1.200 RESID 10 (C): ----- 0.276 ----- ----- ----- -0.323 RESID 11 (S): ----- -0.046 ----- ----- ----- 0.185 RESID 12 (K): ----- 0.209 ----- ----- ----- -0.908 RESID 13 (Q): ----- -0.143 ----- ----- ----- 0.297 RESID 14 (C): ----- 0.038 ----- ----- ----- 0.931 RESID 15 (E): ----- 0.110 ----- ----- ----- -0.538 RESID 16 (E): ----- 0.036 ----- ----- ----- -0.464 RESID 17 (G): ----- ----- ----- ----- ----- 0.262 RESID 18 (I): ----- -0.046 ----- ----- ----- -1.069 RESID 19 (G): ----- ----- ----- ----- ----- -0.019 RESID 20 (H): ----- -0.035 ----- ----- ----- 0.682 RESID 21 (K): ----- 0.494 ----- ----- ----- -0.651 RESID 22 (Y): ----- 0.433 ----- ----- ----- 0.834 RESID 23 (P): ----- -0.008 ----- ----- ----- ----- RESID 24 (F): ----- -0.355 ----- ----- ----- 0.707 RESID 25 (C): ----- -0.023 ----- ----- ----- 0.305 RESID 26 (H): ----- -0.154 ----- ----- ----- -0.265 RESID 27 (C): ----- 0.016 ----- ----- ----- 0.167 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 30 Average Difference: -0.037 +/- 0.203 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: 0.618 ppm Count: 25 Average Difference: -0.143 +/- 0.614 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.414 0.530 RESID 3 (E): HA 4.400 4.400 4.435 -0.035 RESID 3 (E): H 8.773 8.773 8.393 0.380 RESID 4 (G): H 8.650 8.650 8.593 0.057 RESID 5 (T): HA 4.278 4.278 4.602 -0.324 RESID 5 (T): H 8.104 8.104 8.845 -0.741 RESID 6 (F): HA 4.636 4.636 4.765 -0.129 RESID 6 (F): H 8.457 8.457 8.401 0.056 RESID 7 (T): HA 4.267 4.267 4.688 -0.421 RESID 7 (T): H 8.127 8.127 8.196 -0.069 RESID 8 (S): HA 4.363 4.363 4.547 -0.184 RESID 8 (S): H 8.355 8.355 7.648 0.707 RESID 9 (D): HA 4.667 4.667 4.865 -0.198 RESID 9 (D): H 8.589 8.589 7.830 0.759 RESID 10 (C): HA 4.610 4.610 4.143 0.467 RESID 10 (C): H 8.578 8.578 9.062 -0.484 RESID 11 (S): HA 4.102 4.102 4.160 -0.058 RESID 11 (S): H 8.492 8.492 8.113 0.379 RESID 12 (K): HA 4.105 4.105 4.008 0.097 RESID 12 (K): H 7.752 7.752 8.144 -0.392 RESID 13 (Q): HA 3.944 3.944 4.087 -0.143 RESID 13 (Q): H 8.230 8.230 8.205 0.025 RESID 14 (C): HA 4.514 4.514 4.211 0.303 RESID 14 (C): H 8.716 8.716 8.196 0.520 RESID 15 (E): HA 4.274 4.274 4.119 0.155 RESID 15 (E): H 7.885 7.885 8.124 -0.239 RESID 16 (E): HA 4.306 4.306 4.372 -0.066 RESID 16 (E): H 7.962 7.962 8.061 -0.099 RESID 17 (G): H 7.994 7.994 7.269 0.725 RESID 18 (I): HA 4.342 4.342 4.092 0.250 RESID 18 (I): H 7.936 7.936 8.563 -0.627 RESID 19 (G): H 8.643 8.643 8.522 0.121 RESID 20 (H): HA 4.490 4.490 4.318 0.172 RESID 20 (H): H 8.409 8.409 7.899 0.510 RESID 21 (K): HA 4.073 4.073 3.597 0.476 RESID 21 (K): H 7.977 7.977 8.508 -0.531 RESID 22 (Y): HA 4.728 4.728 4.424 0.304 RESID 22 (Y): H 8.145 8.145 7.275 0.870 RESID 23 (P): HA 4.232 4.232 4.198 0.034 RESID 24 (F): HA 4.479 4.479 4.865 -0.386 RESID 24 (F): H 7.487 7.487 6.569 0.918 RESID 25 (C): HA 4.829 4.829 4.805 0.024 RESID 25 (C): H 7.692 7.692 7.418 0.274 RESID 26 (H): HA 4.649 4.649 4.715 -0.066 RESID 26 (H): H 8.651 8.651 8.724 -0.073 RESID 27 (C): HA 4.694 4.694 4.906 -0.212 RESID 27 (C): H 8.739 8.739 8.875 -0.136 N HA C CA CB H RESID 3 (E): ----- -0.035 ----- ----- ----- 0.380 RESID 4 (G): ----- ----- ----- ----- ----- 0.057 RESID 5 (T): ----- -0.324 ----- ----- ----- -0.741 RESID 6 (F): ----- -0.129 ----- ----- ----- 0.056 RESID 7 (T): ----- -0.421 ----- ----- ----- -0.069 RESID 8 (S): ----- -0.184 ----- ----- ----- 0.707 RESID 9 (D): ----- -0.198 ----- ----- ----- 0.759 RESID 10 (C): ----- 0.467 ----- ----- ----- -0.484 RESID 11 (S): ----- -0.058 ----- ----- ----- 0.379 RESID 12 (K): ----- 0.097 ----- ----- ----- -0.392 RESID 13 (Q): ----- -0.143 ----- ----- ----- 0.025 RESID 14 (C): ----- 0.303 ----- ----- ----- 0.520 RESID 15 (E): ----- 0.155 ----- ----- ----- -0.239 RESID 16 (E): ----- -0.066 ----- ----- ----- -0.099 RESID 17 (G): ----- ----- ----- ----- ----- 0.725 RESID 18 (I): ----- 0.250 ----- ----- ----- -0.627 RESID 19 (G): ----- ----- ----- ----- ----- 0.121 RESID 20 (H): ----- 0.172 ----- ----- ----- 0.510 RESID 21 (K): ----- 0.476 ----- ----- ----- -0.531 RESID 22 (Y): ----- 0.304 ----- ----- ----- 0.870 RESID 23 (P): ----- 0.034 ----- ----- ----- ----- RESID 24 (F): ----- -0.386 ----- ----- ----- 0.918 RESID 25 (C): ----- 0.024 ----- ----- ----- 0.274 RESID 26 (H): ----- -0.066 ----- ----- ----- -0.073 RESID 27 (C): ----- -0.212 ----- ----- ----- -0.136 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 30 Average Difference: -0.026 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 25 Average Difference: -0.138 +/- 0.484 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.398 0.546 RESID 3 (E): HA 4.400 4.400 4.127 0.273 RESID 3 (E): H 8.773 8.773 8.076 0.697 RESID 4 (G): H 8.650 8.650 8.624 0.026 RESID 5 (T): HA 4.278 4.278 4.438 -0.160 RESID 5 (T): H 8.104 8.104 8.001 0.103 RESID 6 (F): HA 4.636 4.636 4.582 0.054 RESID 6 (F): H 8.457 8.457 8.371 0.086 RESID 7 (T): HA 4.267 4.267 4.488 -0.221 RESID 7 (T): H 8.127 8.127 8.039 0.088 RESID 8 (S): HA 4.363 4.363 4.196 0.167 RESID 8 (S): H 8.355 8.355 7.023 1.332 RESID 9 (D): HA 4.667 4.667 4.753 -0.086 RESID 9 (D): H 8.589 8.589 7.992 0.597 RESID 10 (C): HA 4.610 4.610 4.201 0.409 RESID 10 (C): H 8.578 8.578 8.944 -0.366 RESID 11 (S): HA 4.102 4.102 4.177 -0.075 RESID 11 (S): H 8.492 8.492 8.652 -0.160 RESID 12 (K): HA 4.105 4.105 4.072 0.033 RESID 12 (K): H 7.752 7.752 7.361 0.391 RESID 13 (Q): HA 3.944 3.944 4.101 -0.157 RESID 13 (Q): H 8.230 8.230 7.955 0.275 RESID 14 (C): HA 4.514 4.514 4.197 0.317 RESID 14 (C): H 8.716 8.716 8.339 0.377 RESID 15 (E): HA 4.274 4.274 4.121 0.153 RESID 15 (E): H 7.885 7.885 8.196 -0.311 RESID 16 (E): HA 4.306 4.306 4.278 0.028 RESID 16 (E): H 7.962 7.962 8.146 -0.184 RESID 17 (G): H 7.994 7.994 7.667 0.327 RESID 18 (I): HA 4.342 4.342 4.160 0.182 RESID 18 (I): H 7.936 7.936 8.257 -0.321 RESID 19 (G): H 8.643 8.643 8.583 0.060 RESID 20 (H): HA 4.490 4.490 4.270 0.220 RESID 20 (H): H 8.409 8.409 7.847 0.562 RESID 21 (K): HA 4.073 4.073 3.603 0.470 RESID 21 (K): H 7.977 7.977 8.393 -0.416 RESID 22 (Y): HA 4.728 4.728 4.399 0.329 RESID 22 (Y): H 8.145 8.145 7.161 0.984 RESID 23 (P): HA 4.232 4.232 4.167 0.065 RESID 24 (F): HA 4.479 4.479 4.688 -0.209 RESID 24 (F): H 7.487 7.487 6.685 0.802 RESID 25 (C): HA 4.829 4.829 4.779 0.050 RESID 25 (C): H 7.692 7.692 7.230 0.462 RESID 26 (H): HA 4.649 4.649 4.741 -0.092 RESID 26 (H): H 8.651 8.651 8.468 0.183 RESID 27 (C): HA 4.694 4.694 4.822 -0.128 RESID 27 (C): H 8.739 8.739 8.698 0.041 N HA C CA CB H RESID 3 (E): ----- 0.273 ----- ----- ----- 0.697 RESID 4 (G): ----- ----- ----- ----- ----- 0.026 RESID 5 (T): ----- -0.160 ----- ----- ----- 0.103 RESID 6 (F): ----- 0.054 ----- ----- ----- 0.086 RESID 7 (T): ----- -0.221 ----- ----- ----- 0.088 RESID 8 (S): ----- 0.167 ----- ----- ----- 1.332 RESID 9 (D): ----- -0.086 ----- ----- ----- 0.597 RESID 10 (C): ----- 0.409 ----- ----- ----- -0.366 RESID 11 (S): ----- -0.075 ----- ----- ----- -0.160 RESID 12 (K): ----- 0.033 ----- ----- ----- 0.391 RESID 13 (Q): ----- -0.157 ----- ----- ----- 0.275 RESID 14 (C): ----- 0.317 ----- ----- ----- 0.377 RESID 15 (E): ----- 0.153 ----- ----- ----- -0.311 RESID 16 (E): ----- 0.028 ----- ----- ----- -0.184 RESID 17 (G): ----- ----- ----- ----- ----- 0.327 RESID 18 (I): ----- 0.182 ----- ----- ----- -0.321 RESID 19 (G): ----- ----- ----- ----- ----- 0.060 RESID 20 (H): ----- 0.220 ----- ----- ----- 0.562 RESID 21 (K): ----- 0.470 ----- ----- ----- -0.416 RESID 22 (Y): ----- 0.329 ----- ----- ----- 0.984 RESID 23 (P): ----- 0.065 ----- ----- ----- ----- RESID 24 (F): ----- -0.209 ----- ----- ----- 0.802 RESID 25 (C): ----- 0.050 ----- ----- ----- 0.462 RESID 26 (H): ----- -0.092 ----- ----- ----- 0.183 RESID 27 (C): ----- -0.128 ----- ----- ----- 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: 0.225 ppm Count: 30 Average Difference: -0.064 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.497 ppm Count: 25 Average Difference: -0.247 +/- 0.439 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.505 0.439 RESID 3 (E): HA 4.400 4.400 4.343 0.057 RESID 3 (E): H 8.773 8.773 8.322 0.451 RESID 4 (G): H 8.650 8.650 8.408 0.242 RESID 5 (T): HA 4.278 4.278 4.248 0.030 RESID 5 (T): H 8.104 8.104 7.832 0.272 RESID 6 (F): HA 4.636 4.636 4.636 -0.000 RESID 6 (F): H 8.457 8.457 7.799 0.658 RESID 7 (T): HA 4.267 4.267 4.410 -0.143 RESID 7 (T): H 8.127 8.127 8.075 0.052 RESID 8 (S): HA 4.363 4.363 4.105 0.258 RESID 8 (S): H 8.355 8.355 7.259 1.096 RESID 9 (D): HA 4.667 4.667 4.820 -0.153 RESID 9 (D): H 8.589 8.589 7.819 0.770 RESID 10 (C): HA 4.610 4.610 4.484 0.126 RESID 10 (C): H 8.578 8.578 8.973 -0.395 RESID 11 (S): HA 4.102 4.102 4.160 -0.058 RESID 11 (S): H 8.492 8.492 8.795 -0.303 RESID 12 (K): HA 4.105 4.105 4.063 0.042 RESID 12 (K): H 7.752 7.752 7.520 0.232 RESID 13 (Q): HA 3.944 3.944 4.105 -0.161 RESID 13 (Q): H 8.230 8.230 7.712 0.518 RESID 14 (C): HA 4.514 4.514 4.309 0.205 RESID 14 (C): H 8.716 8.716 8.383 0.333 RESID 15 (E): HA 4.274 4.274 4.186 0.088 RESID 15 (E): H 7.885 7.885 7.949 -0.064 RESID 16 (E): HA 4.306 4.306 4.336 -0.030 RESID 16 (E): H 7.962 7.962 8.008 -0.046 RESID 17 (G): H 7.994 7.994 7.691 0.303 RESID 18 (I): HA 4.342 4.342 4.148 0.194 RESID 18 (I): H 7.936 7.936 8.441 -0.505 RESID 19 (G): H 8.643 8.643 8.592 0.051 RESID 20 (H): HA 4.490 4.490 4.365 0.125 RESID 20 (H): H 8.409 8.409 7.855 0.554 RESID 21 (K): HA 4.073 4.073 3.579 0.494 RESID 21 (K): H 7.977 7.977 8.550 -0.573 RESID 22 (Y): HA 4.728 4.728 4.280 0.448 RESID 22 (Y): H 8.145 8.145 7.155 0.990 RESID 23 (P): HA 4.232 4.232 4.207 0.025 RESID 24 (F): HA 4.479 4.479 4.776 -0.297 RESID 24 (F): H 7.487 7.487 6.766 0.721 RESID 25 (C): HA 4.829 4.829 4.795 0.034 RESID 25 (C): H 7.692 7.692 7.281 0.411 RESID 26 (H): HA 4.649 4.649 4.733 -0.084 RESID 26 (H): H 8.651 8.651 8.683 -0.032 RESID 27 (C): HA 4.694 4.694 4.786 -0.092 RESID 27 (C): H 8.739 8.739 8.761 -0.022 N HA C CA CB H RESID 3 (E): ----- 0.057 ----- ----- ----- 0.451 RESID 4 (G): ----- ----- ----- ----- ----- 0.242 RESID 5 (T): ----- 0.030 ----- ----- ----- 0.272 RESID 6 (F): ----- -0.000 ----- ----- ----- 0.658 RESID 7 (T): ----- -0.143 ----- ----- ----- 0.052 RESID 8 (S): ----- 0.258 ----- ----- ----- 1.096 RESID 9 (D): ----- -0.153 ----- ----- ----- 0.770 RESID 10 (C): ----- 0.126 ----- ----- ----- -0.395 RESID 11 (S): ----- -0.058 ----- ----- ----- -0.303 RESID 12 (K): ----- 0.042 ----- ----- ----- 0.232 RESID 13 (Q): ----- -0.161 ----- ----- ----- 0.518 RESID 14 (C): ----- 0.205 ----- ----- ----- 0.333 RESID 15 (E): ----- 0.088 ----- ----- ----- -0.064 RESID 16 (E): ----- -0.030 ----- ----- ----- -0.046 RESID 17 (G): ----- ----- ----- ----- ----- 0.303 RESID 18 (I): ----- 0.194 ----- ----- ----- -0.505 RESID 19 (G): ----- ----- ----- ----- ----- 0.051 RESID 20 (H): ----- 0.125 ----- ----- ----- 0.554 RESID 21 (K): ----- 0.494 ----- ----- ----- -0.573 RESID 22 (Y): ----- 0.448 ----- ----- ----- 0.990 RESID 23 (P): ----- 0.025 ----- ----- ----- ----- RESID 24 (F): ----- -0.297 ----- ----- ----- 0.721 RESID 25 (C): ----- 0.034 ----- ----- ----- 0.411 RESID 26 (H): ----- -0.084 ----- ----- ----- -0.032 RESID 27 (C): ----- -0.092 ----- ----- ----- -0.022 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 30 Average Difference: -0.074 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 25 Average Difference: -0.246 +/- 0.437 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.524 0.420 RESID 3 (E): HA 4.400 4.400 4.334 0.066 RESID 3 (E): H 8.773 8.773 8.453 0.320 RESID 4 (G): H 8.650 8.650 8.062 0.588 RESID 5 (T): HA 4.278 4.278 4.211 0.067 RESID 5 (T): H 8.104 8.104 8.503 -0.399 RESID 6 (F): HA 4.636 4.636 4.687 -0.051 RESID 6 (F): H 8.457 8.457 7.712 0.745 RESID 7 (T): HA 4.267 4.267 4.002 0.265 RESID 7 (T): H 8.127 8.127 7.699 0.428 RESID 8 (S): HA 4.363 4.363 4.384 -0.021 RESID 8 (S): H 8.355 8.355 8.162 0.193 RESID 9 (D): HA 4.667 4.667 4.824 -0.157 RESID 9 (D): H 8.589 8.589 7.807 0.782 RESID 10 (C): HA 4.610 4.610 4.141 0.469 RESID 10 (C): H 8.578 8.578 9.231 -0.653 RESID 11 (S): HA 4.102 4.102 4.237 -0.135 RESID 11 (S): H 8.492 8.492 8.430 0.062 RESID 12 (K): HA 4.105 4.105 4.010 0.095 RESID 12 (K): H 7.752 7.752 7.779 -0.027 RESID 13 (Q): HA 3.944 3.944 4.182 -0.238 RESID 13 (Q): H 8.230 8.230 8.497 -0.267 RESID 14 (C): HA 4.514 4.514 4.454 0.060 RESID 14 (C): H 8.716 8.716 7.845 0.871 RESID 15 (E): HA 4.274 4.274 4.163 0.111 RESID 15 (E): H 7.885 7.885 8.113 -0.228 RESID 16 (E): HA 4.306 4.306 4.335 -0.029 RESID 16 (E): H 7.962 7.962 7.775 0.187 RESID 17 (G): H 7.994 7.994 7.715 0.279 RESID 18 (I): HA 4.342 4.342 4.218 0.124 RESID 18 (I): H 7.936 7.936 8.239 -0.303 RESID 19 (G): H 8.643 8.643 8.627 0.016 RESID 20 (H): HA 4.490 4.490 4.210 0.280 RESID 20 (H): H 8.409 8.409 7.935 0.474 RESID 21 (K): HA 4.073 4.073 3.746 0.327 RESID 21 (K): H 7.977 7.977 8.283 -0.306 RESID 22 (Y): HA 4.728 4.728 4.233 0.495 RESID 22 (Y): H 8.145 8.145 7.291 0.854 RESID 23 (P): HA 4.232 4.232 4.102 0.130 RESID 24 (F): HA 4.479 4.479 4.713 -0.234 RESID 24 (F): H 7.487 7.487 6.370 1.117 RESID 25 (C): HA 4.829 4.829 4.765 0.064 RESID 25 (C): H 7.692 7.692 7.239 0.453 RESID 26 (H): HA 4.649 4.649 4.674 -0.025 RESID 26 (H): H 8.651 8.651 8.592 0.059 RESID 27 (C): HA 4.694 4.694 4.627 0.067 RESID 27 (C): H 8.739 8.739 8.763 -0.024 N HA C CA CB H RESID 3 (E): ----- 0.066 ----- ----- ----- 0.320 RESID 4 (G): ----- ----- ----- ----- ----- 0.588 RESID 5 (T): ----- 0.067 ----- ----- ----- -0.399 RESID 6 (F): ----- -0.051 ----- ----- ----- 0.745 RESID 7 (T): ----- 0.265 ----- ----- ----- 0.428 RESID 8 (S): ----- -0.021 ----- ----- ----- 0.193 RESID 9 (D): ----- -0.157 ----- ----- ----- 0.782 RESID 10 (C): ----- 0.469 ----- ----- ----- -0.653 RESID 11 (S): ----- -0.135 ----- ----- ----- 0.062 RESID 12 (K): ----- 0.095 ----- ----- ----- -0.027 RESID 13 (Q): ----- -0.238 ----- ----- ----- -0.267 RESID 14 (C): ----- 0.060 ----- ----- ----- 0.871 RESID 15 (E): ----- 0.111 ----- ----- ----- -0.228 RESID 16 (E): ----- -0.029 ----- ----- ----- 0.187 RESID 17 (G): ----- ----- ----- ----- ----- 0.279 RESID 18 (I): ----- 0.124 ----- ----- ----- -0.303 RESID 19 (G): ----- ----- ----- ----- ----- 0.016 RESID 20 (H): ----- 0.280 ----- ----- ----- 0.474 RESID 21 (K): ----- 0.327 ----- ----- ----- -0.306 RESID 22 (Y): ----- 0.495 ----- ----- ----- 0.854 RESID 23 (P): ----- 0.130 ----- ----- ----- ----- RESID 24 (F): ----- -0.234 ----- ----- ----- 1.117 RESID 25 (C): ----- 0.064 ----- ----- ----- 0.453 RESID 26 (H): ----- -0.025 ----- ----- ----- 0.059 RESID 27 (C): ----- 0.067 ----- ----- ----- -0.024 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 30 Average Difference: -0.076 +/- 0.223 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: 0.498 ppm Count: 25 Average Difference: -0.226 +/- 0.453 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.653 0.291 RESID 3 (E): HA 4.400 4.400 4.392 0.008 RESID 3 (E): H 8.773 8.773 8.541 0.232 RESID 4 (G): H 8.650 8.650 7.832 0.818 RESID 5 (T): HA 4.278 4.278 4.192 0.086 RESID 5 (T): H 8.104 8.104 8.063 0.041 RESID 6 (F): HA 4.636 4.636 4.715 -0.079 RESID 6 (F): H 8.457 8.457 8.106 0.351 RESID 7 (T): HA 4.267 4.267 4.514 -0.247 RESID 7 (T): H 8.127 8.127 8.303 -0.176 RESID 8 (S): HA 4.363 4.363 4.329 0.034 RESID 8 (S): H 8.355 8.355 7.840 0.515 RESID 9 (D): HA 4.667 4.667 4.791 -0.124 RESID 9 (D): H 8.589 8.589 8.092 0.497 RESID 10 (C): HA 4.610 4.610 4.191 0.419 RESID 10 (C): H 8.578 8.578 8.619 -0.041 RESID 11 (S): HA 4.102 4.102 4.066 0.036 RESID 11 (S): H 8.492 8.492 8.586 -0.094 RESID 12 (K): HA 4.105 4.105 4.142 -0.037 RESID 12 (K): H 7.752 7.752 7.367 0.385 RESID 13 (Q): HA 3.944 3.944 4.090 -0.146 RESID 13 (Q): H 8.230 8.230 7.989 0.241 RESID 14 (C): HA 4.514 4.514 4.250 0.264 RESID 14 (C): H 8.716 8.716 7.979 0.737 RESID 15 (E): HA 4.274 4.274 4.090 0.184 RESID 15 (E): H 7.885 7.885 7.959 -0.074 RESID 16 (E): HA 4.306 4.306 4.269 0.037 RESID 16 (E): H 7.962 7.962 8.304 -0.342 RESID 17 (G): H 7.994 7.994 7.663 0.331 RESID 18 (I): HA 4.342 4.342 4.140 0.202 RESID 18 (I): H 7.936 7.936 8.406 -0.470 RESID 19 (G): H 8.643 8.643 8.693 -0.050 RESID 20 (H): HA 4.490 4.490 4.394 0.096 RESID 20 (H): H 8.409 8.409 8.054 0.355 RESID 21 (K): HA 4.073 4.073 3.552 0.521 RESID 21 (K): H 7.977 7.977 8.351 -0.374 RESID 22 (Y): HA 4.728 4.728 4.517 0.211 RESID 22 (Y): H 8.145 8.145 7.218 0.926 RESID 23 (P): HA 4.232 4.232 4.235 -0.003 RESID 24 (F): HA 4.479 4.479 5.049 -0.570 RESID 24 (F): H 7.487 7.487 7.063 0.424 RESID 25 (C): HA 4.829 4.829 4.752 0.077 RESID 25 (C): H 7.692 7.692 7.331 0.361 RESID 26 (H): HA 4.649 4.649 4.835 -0.186 RESID 26 (H): H 8.651 8.651 7.890 0.761 RESID 27 (C): HA 4.694 4.694 4.749 -0.055 RESID 27 (C): H 8.739 8.739 8.899 -0.160 N HA C CA CB H RESID 3 (E): ----- 0.008 ----- ----- ----- 0.232 RESID 4 (G): ----- ----- ----- ----- ----- 0.818 RESID 5 (T): ----- 0.086 ----- ----- ----- 0.041 RESID 6 (F): ----- -0.079 ----- ----- ----- 0.351 RESID 7 (T): ----- -0.247 ----- ----- ----- -0.176 RESID 8 (S): ----- 0.034 ----- ----- ----- 0.515 RESID 9 (D): ----- -0.124 ----- ----- ----- 0.497 RESID 10 (C): ----- 0.419 ----- ----- ----- -0.041 RESID 11 (S): ----- 0.036 ----- ----- ----- -0.094 RESID 12 (K): ----- -0.037 ----- ----- ----- 0.385 RESID 13 (Q): ----- -0.146 ----- ----- ----- 0.241 RESID 14 (C): ----- 0.264 ----- ----- ----- 0.737 RESID 15 (E): ----- 0.184 ----- ----- ----- -0.074 RESID 16 (E): ----- 0.037 ----- ----- ----- -0.342 RESID 17 (G): ----- ----- ----- ----- ----- 0.331 RESID 18 (I): ----- 0.202 ----- ----- ----- -0.470 RESID 19 (G): ----- ----- ----- ----- ----- -0.050 RESID 20 (H): ----- 0.096 ----- ----- ----- 0.355 RESID 21 (K): ----- 0.521 ----- ----- ----- -0.374 RESID 22 (Y): ----- 0.211 ----- ----- ----- 0.926 RESID 23 (P): ----- -0.003 ----- ----- ----- ----- RESID 24 (F): ----- -0.570 ----- ----- ----- 0.424 RESID 25 (C): ----- 0.077 ----- ----- ----- 0.361 RESID 26 (H): ----- -0.186 ----- ----- ----- 0.761 RESID 27 (C): ----- -0.055 ----- ----- ----- -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: 0.246 ppm Count: 30 Average Difference: -0.003 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 25 Average Difference: -0.219 +/- 0.383 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.230 0.714 RESID 3 (E): HA 4.400 4.400 4.523 -0.123 RESID 3 (E): H 8.773 8.773 7.962 0.811 RESID 4 (G): H 8.650 8.650 8.813 -0.163 RESID 5 (T): HA 4.278 4.278 4.264 0.014 RESID 5 (T): H 8.104 8.104 7.771 0.333 RESID 6 (F): HA 4.636 4.636 4.759 -0.123 RESID 6 (F): H 8.457 8.457 8.556 -0.099 RESID 7 (T): HA 4.267 4.267 4.393 -0.126 RESID 7 (T): H 8.127 8.127 8.417 -0.290 RESID 8 (S): HA 4.363 4.363 3.904 0.459 RESID 8 (S): H 8.355 8.355 7.361 0.994 RESID 9 (D): HA 4.667 4.667 4.655 0.012 RESID 9 (D): H 8.589 8.589 7.465 1.124 RESID 10 (C): HA 4.610 4.610 4.377 0.233 RESID 10 (C): H 8.578 8.578 9.006 -0.428 RESID 11 (S): HA 4.102 4.102 4.177 -0.075 RESID 11 (S): H 8.492 8.492 8.742 -0.250 RESID 12 (K): HA 4.105 4.105 4.053 0.052 RESID 12 (K): H 7.752 7.752 8.151 -0.399 RESID 13 (Q): HA 3.944 3.944 4.149 -0.205 RESID 13 (Q): H 8.230 8.230 8.480 -0.250 RESID 14 (C): HA 4.514 4.514 4.320 0.194 RESID 14 (C): H 8.716 8.716 8.457 0.259 RESID 15 (E): HA 4.274 4.274 4.150 0.124 RESID 15 (E): H 7.885 7.885 8.517 -0.632 RESID 16 (E): HA 4.306 4.306 4.295 0.011 RESID 16 (E): H 7.962 7.962 8.331 -0.369 RESID 17 (G): H 7.994 7.994 7.827 0.167 RESID 18 (I): HA 4.342 4.342 4.314 0.028 RESID 18 (I): H 7.936 7.936 8.253 -0.317 RESID 19 (G): H 8.643 8.643 8.681 -0.038 RESID 20 (H): HA 4.490 4.490 4.471 0.019 RESID 20 (H): H 8.409 8.409 7.969 0.440 RESID 21 (K): HA 4.073 4.073 3.629 0.444 RESID 21 (K): H 7.977 7.977 8.430 -0.452 RESID 22 (Y): HA 4.728 4.728 4.426 0.302 RESID 22 (Y): H 8.145 8.145 7.504 0.641 RESID 23 (P): HA 4.232 4.232 4.169 0.063 RESID 24 (F): HA 4.479 4.479 4.712 -0.233 RESID 24 (F): H 7.487 7.487 6.800 0.687 RESID 25 (C): HA 4.829 4.829 4.723 0.106 RESID 25 (C): H 7.692 7.692 7.490 0.202 RESID 26 (H): HA 4.649 4.649 4.750 -0.101 RESID 26 (H): H 8.651 8.651 8.698 -0.047 RESID 27 (C): HA 4.694 4.694 4.684 0.010 RESID 27 (C): H 8.739 8.739 8.881 -0.142 N HA C CA CB H RESID 3 (E): ----- -0.123 ----- ----- ----- 0.811 RESID 4 (G): ----- ----- ----- ----- ----- -0.163 RESID 5 (T): ----- 0.014 ----- ----- ----- 0.333 RESID 6 (F): ----- -0.123 ----- ----- ----- -0.099 RESID 7 (T): ----- -0.126 ----- ----- ----- -0.290 RESID 8 (S): ----- 0.459 ----- ----- ----- 0.994 RESID 9 (D): ----- 0.012 ----- ----- ----- 1.124 RESID 10 (C): ----- 0.233 ----- ----- ----- -0.428 RESID 11 (S): ----- -0.075 ----- ----- ----- -0.250 RESID 12 (K): ----- 0.052 ----- ----- ----- -0.399 RESID 13 (Q): ----- -0.205 ----- ----- ----- -0.250 RESID 14 (C): ----- 0.194 ----- ----- ----- 0.259 RESID 15 (E): ----- 0.124 ----- ----- ----- -0.632 RESID 16 (E): ----- 0.011 ----- ----- ----- -0.369 RESID 17 (G): ----- ----- ----- ----- ----- 0.167 RESID 18 (I): ----- 0.028 ----- ----- ----- -0.317 RESID 19 (G): ----- ----- ----- ----- ----- -0.038 RESID 20 (H): ----- 0.019 ----- ----- ----- 0.440 RESID 21 (K): ----- 0.444 ----- ----- ----- -0.452 RESID 22 (Y): ----- 0.302 ----- ----- ----- 0.641 RESID 23 (P): ----- 0.063 ----- ----- ----- ----- RESID 24 (F): ----- -0.233 ----- ----- ----- 0.687 RESID 25 (C): ----- 0.106 ----- ----- ----- 0.202 RESID 26 (H): ----- -0.101 ----- ----- ----- -0.047 RESID 27 (C): ----- 0.010 ----- ----- ----- -0.142 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 30 Average Difference: -0.111 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 25 Average Difference: -0.100 +/- 0.498 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.484 0.460 RESID 3 (E): HA 4.400 4.400 4.230 0.170 RESID 3 (E): H 8.773 8.773 9.105 -0.332 RESID 4 (G): H 8.650 8.650 8.014 0.636 RESID 5 (T): HA 4.278 4.278 4.189 0.089 RESID 5 (T): H 8.104 8.104 8.544 -0.440 RESID 6 (F): HA 4.636 4.636 4.765 -0.129 RESID 6 (F): H 8.457 8.457 7.929 0.528 RESID 7 (T): HA 4.267 4.267 4.049 0.218 RESID 7 (T): H 8.127 8.127 8.248 -0.121 RESID 8 (S): HA 4.363 4.363 4.427 -0.064 RESID 8 (S): H 8.355 8.355 8.236 0.119 RESID 9 (D): HA 4.667 4.667 4.712 -0.045 RESID 9 (D): H 8.589 8.589 7.673 0.916 RESID 10 (C): HA 4.610 4.610 4.214 0.396 RESID 10 (C): H 8.578 8.578 9.033 -0.455 RESID 11 (S): HA 4.102 4.102 4.241 -0.139 RESID 11 (S): H 8.492 8.492 8.653 -0.161 RESID 12 (K): HA 4.105 4.105 4.137 -0.032 RESID 12 (K): H 7.752 7.752 7.539 0.213 RESID 13 (Q): HA 3.944 3.944 4.107 -0.163 RESID 13 (Q): H 8.230 8.230 8.183 0.047 RESID 14 (C): HA 4.514 4.514 4.392 0.122 RESID 14 (C): H 8.716 8.716 7.753 0.963 RESID 15 (E): HA 4.274 4.274 4.170 0.104 RESID 15 (E): H 7.885 7.885 7.957 -0.072 RESID 16 (E): HA 4.306 4.306 4.341 -0.035 RESID 16 (E): H 7.962 7.962 7.706 0.256 RESID 17 (G): H 7.994 7.994 7.786 0.208 RESID 18 (I): HA 4.342 4.342 4.335 0.007 RESID 18 (I): H 7.936 7.936 7.856 0.080 RESID 19 (G): H 8.643 8.643 8.672 -0.029 RESID 20 (H): HA 4.490 4.490 4.320 0.170 RESID 20 (H): H 8.409 8.409 8.139 0.270 RESID 21 (K): HA 4.073 4.073 3.721 0.352 RESID 21 (K): H 7.977 7.977 8.159 -0.182 RESID 22 (Y): HA 4.728 4.728 4.353 0.375 RESID 22 (Y): H 8.145 8.145 7.378 0.767 RESID 23 (P): HA 4.232 4.232 4.402 -0.170 RESID 24 (F): HA 4.479 4.479 4.741 -0.262 RESID 24 (F): H 7.487 7.487 7.000 0.487 RESID 25 (C): HA 4.829 4.829 4.666 0.163 RESID 25 (C): H 7.692 7.692 7.338 0.354 RESID 26 (H): HA 4.649 4.649 4.733 -0.084 RESID 26 (H): H 8.651 8.651 8.553 0.098 RESID 27 (C): HA 4.694 4.694 4.742 -0.048 RESID 27 (C): H 8.739 8.739 8.889 -0.150 N HA C CA CB H RESID 3 (E): ----- 0.170 ----- ----- ----- -0.332 RESID 4 (G): ----- ----- ----- ----- ----- 0.636 RESID 5 (T): ----- 0.089 ----- ----- ----- -0.440 RESID 6 (F): ----- -0.129 ----- ----- ----- 0.528 RESID 7 (T): ----- 0.218 ----- ----- ----- -0.121 RESID 8 (S): ----- -0.064 ----- ----- ----- 0.119 RESID 9 (D): ----- -0.045 ----- ----- ----- 0.916 RESID 10 (C): ----- 0.396 ----- ----- ----- -0.455 RESID 11 (S): ----- -0.139 ----- ----- ----- -0.161 RESID 12 (K): ----- -0.032 ----- ----- ----- 0.213 RESID 13 (Q): ----- -0.163 ----- ----- ----- 0.047 RESID 14 (C): ----- 0.122 ----- ----- ----- 0.963 RESID 15 (E): ----- 0.104 ----- ----- ----- -0.072 RESID 16 (E): ----- -0.035 ----- ----- ----- 0.256 RESID 17 (G): ----- ----- ----- ----- ----- 0.208 RESID 18 (I): ----- 0.007 ----- ----- ----- 0.080 RESID 19 (G): ----- ----- ----- ----- ----- -0.029 RESID 20 (H): ----- 0.170 ----- ----- ----- 0.270 RESID 21 (K): ----- 0.352 ----- ----- ----- -0.182 RESID 22 (Y): ----- 0.375 ----- ----- ----- 0.767 RESID 23 (P): ----- -0.170 ----- ----- ----- ----- RESID 24 (F): ----- -0.262 ----- ----- ----- 0.487 RESID 25 (C): ----- 0.163 ----- ----- ----- 0.354 RESID 26 (H): ----- -0.084 ----- ----- ----- 0.098 RESID 27 (C): ----- -0.048 ----- ----- ----- -0.150 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 30 Average Difference: -0.056 +/- 0.185 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: 0.424 ppm Count: 25 Average Difference: -0.178 +/- 0.392 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.404 0.540 RESID 3 (E): HA 4.400 4.400 4.409 -0.009 RESID 3 (E): H 8.773 8.773 8.070 0.703 RESID 4 (G): H 8.650 8.650 8.693 -0.043 RESID 5 (T): HA 4.278 4.278 4.407 -0.129 RESID 5 (T): H 8.104 8.104 7.793 0.311 RESID 6 (F): HA 4.636 4.636 4.786 -0.150 RESID 6 (F): H 8.457 8.457 8.908 -0.451 RESID 7 (T): HA 4.267 4.267 4.013 0.254 RESID 7 (T): H 8.127 8.127 7.567 0.560 RESID 8 (S): HA 4.363 4.363 4.287 0.076 RESID 8 (S): H 8.355 8.355 7.887 0.468 RESID 9 (D): HA 4.667 4.667 4.770 -0.103 RESID 9 (D): H 8.589 8.589 7.634 0.955 RESID 10 (C): HA 4.610 4.610 4.695 -0.085 RESID 10 (C): H 8.578 8.578 8.780 -0.202 RESID 11 (S): HA 4.102 4.102 4.185 -0.083 RESID 11 (S): H 8.492 8.492 8.723 -0.231 RESID 12 (K): HA 4.105 4.105 4.374 -0.269 RESID 12 (K): H 7.752 7.752 8.258 -0.506 RESID 13 (Q): HA 3.944 3.944 4.127 -0.183 RESID 13 (Q): H 8.230 8.230 8.605 -0.375 RESID 14 (C): HA 4.514 4.514 4.333 0.181 RESID 14 (C): H 8.716 8.716 8.338 0.378 RESID 15 (E): HA 4.274 4.274 4.072 0.202 RESID 15 (E): H 7.885 7.885 7.978 -0.093 RESID 16 (E): HA 4.306 4.306 4.281 0.025 RESID 16 (E): H 7.962 7.962 8.280 -0.318 RESID 17 (G): H 7.994 7.994 7.691 0.303 RESID 18 (I): HA 4.342 4.342 4.266 0.076 RESID 18 (I): H 7.936 7.936 8.336 -0.400 RESID 19 (G): H 8.643 8.643 8.794 -0.151 RESID 20 (H): HA 4.490 4.490 4.369 0.121 RESID 20 (H): H 8.409 8.409 8.046 0.363 RESID 21 (K): HA 4.073 4.073 3.623 0.450 RESID 21 (K): H 7.977 7.977 8.372 -0.395 RESID 22 (Y): HA 4.728 4.728 4.409 0.319 RESID 22 (Y): H 8.145 8.145 7.043 1.102 RESID 23 (P): HA 4.232 4.232 4.113 0.119 RESID 24 (F): HA 4.479 4.479 4.842 -0.363 RESID 24 (F): H 7.487 7.487 6.612 0.875 RESID 25 (C): HA 4.829 4.829 4.841 -0.012 RESID 25 (C): H 7.692 7.692 7.674 0.018 RESID 26 (H): HA 4.649 4.649 4.849 -0.200 RESID 26 (H): H 8.651 8.651 7.994 0.657 RESID 27 (C): HA 4.694 4.694 4.623 0.071 RESID 27 (C): H 8.739 8.739 9.346 -0.607 N HA C CA CB H RESID 3 (E): ----- -0.009 ----- ----- ----- 0.703 RESID 4 (G): ----- ----- ----- ----- ----- -0.043 RESID 5 (T): ----- -0.129 ----- ----- ----- 0.311 RESID 6 (F): ----- -0.150 ----- ----- ----- -0.451 RESID 7 (T): ----- 0.254 ----- ----- ----- 0.560 RESID 8 (S): ----- 0.076 ----- ----- ----- 0.468 RESID 9 (D): ----- -0.103 ----- ----- ----- 0.955 RESID 10 (C): ----- -0.085 ----- ----- ----- -0.202 RESID 11 (S): ----- -0.083 ----- ----- ----- -0.231 RESID 12 (K): ----- -0.269 ----- ----- ----- -0.506 RESID 13 (Q): ----- -0.183 ----- ----- ----- -0.375 RESID 14 (C): ----- 0.181 ----- ----- ----- 0.378 RESID 15 (E): ----- 0.202 ----- ----- ----- -0.093 RESID 16 (E): ----- 0.025 ----- ----- ----- -0.318 RESID 17 (G): ----- ----- ----- ----- ----- 0.303 RESID 18 (I): ----- 0.076 ----- ----- ----- -0.400 RESID 19 (G): ----- ----- ----- ----- ----- -0.151 RESID 20 (H): ----- 0.121 ----- ----- ----- 0.363 RESID 21 (K): ----- 0.450 ----- ----- ----- -0.395 RESID 22 (Y): ----- 0.319 ----- ----- ----- 1.102 RESID 23 (P): ----- 0.119 ----- ----- ----- ----- RESID 24 (F): ----- -0.363 ----- ----- ----- 0.875 RESID 25 (C): ----- -0.012 ----- ----- ----- 0.018 RESID 26 (H): ----- -0.200 ----- ----- ----- 0.657 RESID 27 (C): ----- 0.071 ----- ----- ----- -0.607 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 30 Average Difference: -0.021 +/- 0.210 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: 0.514 ppm Count: 25 Average Difference: -0.138 +/- 0.506 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.109 0.835 RESID 3 (E): HA 4.400 4.400 4.377 0.023 RESID 3 (E): H 8.773 8.773 8.396 0.377 RESID 4 (G): H 8.650 8.650 8.586 0.064 RESID 5 (T): HA 4.278 4.278 4.050 0.228 RESID 5 (T): H 8.104 8.104 8.152 -0.048 RESID 6 (F): HA 4.636 4.636 4.713 -0.077 RESID 6 (F): H 8.457 8.457 8.789 -0.332 RESID 7 (T): HA 4.267 4.267 4.078 0.189 RESID 7 (T): H 8.127 8.127 8.113 0.014 RESID 8 (S): HA 4.363 4.363 4.612 -0.249 RESID 8 (S): H 8.355 8.355 7.766 0.589 RESID 9 (D): HA 4.667 4.667 4.662 0.005 RESID 9 (D): H 8.589 8.589 7.763 0.826 RESID 10 (C): HA 4.610 4.610 3.920 0.690 RESID 10 (C): H 8.578 8.578 8.299 0.279 RESID 11 (S): HA 4.102 4.102 4.171 -0.069 RESID 11 (S): H 8.492 8.492 8.534 -0.042 RESID 12 (K): HA 4.105 4.105 4.253 -0.147 RESID 12 (K): H 7.752 7.752 7.378 0.374 RESID 13 (Q): HA 3.944 3.944 4.177 -0.233 RESID 13 (Q): H 8.230 8.230 7.814 0.416 RESID 14 (C): HA 4.514 4.514 4.225 0.289 RESID 14 (C): H 8.716 8.716 7.818 0.898 RESID 15 (E): HA 4.274 4.274 4.078 0.196 RESID 15 (E): H 7.885 7.885 8.008 -0.123 RESID 16 (E): HA 4.306 4.306 4.290 0.016 RESID 16 (E): H 7.962 7.962 8.219 -0.257 RESID 17 (G): H 7.994 7.994 7.719 0.275 RESID 18 (I): HA 4.342 4.342 4.242 0.100 RESID 18 (I): H 7.936 7.936 8.448 -0.512 RESID 19 (G): H 8.643 8.643 8.572 0.071 RESID 20 (H): HA 4.490 4.490 4.545 -0.055 RESID 20 (H): H 8.409 8.409 7.868 0.541 RESID 21 (K): HA 4.073 4.073 3.680 0.393 RESID 21 (K): H 7.977 7.977 8.384 -0.407 RESID 22 (Y): HA 4.728 4.728 4.458 0.270 RESID 22 (Y): H 8.145 8.145 7.350 0.795 RESID 23 (P): HA 4.232 4.232 4.114 0.118 RESID 24 (F): HA 4.479 4.479 4.692 -0.213 RESID 24 (F): H 7.487 7.487 6.659 0.828 RESID 25 (C): HA 4.829 4.829 4.843 -0.014 RESID 25 (C): H 7.692 7.692 7.574 0.118 RESID 26 (H): HA 4.649 4.649 4.805 -0.156 RESID 26 (H): H 8.651 8.651 8.271 0.380 RESID 27 (C): HA 4.694 4.694 4.714 -0.020 RESID 27 (C): H 8.739 8.739 8.690 0.049 N HA C CA CB H RESID 3 (E): ----- 0.023 ----- ----- ----- 0.377 RESID 4 (G): ----- ----- ----- ----- ----- 0.064 RESID 5 (T): ----- 0.228 ----- ----- ----- -0.048 RESID 6 (F): ----- -0.077 ----- ----- ----- -0.332 RESID 7 (T): ----- 0.189 ----- ----- ----- 0.014 RESID 8 (S): ----- -0.249 ----- ----- ----- 0.589 RESID 9 (D): ----- 0.005 ----- ----- ----- 0.826 RESID 10 (C): ----- 0.690 ----- ----- ----- 0.279 RESID 11 (S): ----- -0.069 ----- ----- ----- -0.042 RESID 12 (K): ----- -0.147 ----- ----- ----- 0.374 RESID 13 (Q): ----- -0.233 ----- ----- ----- 0.416 RESID 14 (C): ----- 0.289 ----- ----- ----- 0.898 RESID 15 (E): ----- 0.196 ----- ----- ----- -0.123 RESID 16 (E): ----- 0.016 ----- ----- ----- -0.257 RESID 17 (G): ----- ----- ----- ----- ----- 0.275 RESID 18 (I): ----- 0.100 ----- ----- ----- -0.512 RESID 19 (G): ----- ----- ----- ----- ----- 0.071 RESID 20 (H): ----- -0.055 ----- ----- ----- 0.541 RESID 21 (K): ----- 0.393 ----- ----- ----- -0.407 RESID 22 (Y): ----- 0.270 ----- ----- ----- 0.795 RESID 23 (P): ----- 0.118 ----- ----- ----- ----- RESID 24 (F): ----- -0.213 ----- ----- ----- 0.828 RESID 25 (C): ----- -0.014 ----- ----- ----- 0.118 RESID 26 (H): ----- -0.156 ----- ----- ----- 0.380 RESID 27 (C): ----- -0.020 ----- ----- ----- 0.049 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 30 Average Difference: -0.063 +/- 0.220 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: 0.471 ppm Count: 25 Average Difference: -0.240 +/- 0.413 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.581 0.363 RESID 3 (E): HA 4.400 4.400 4.657 -0.257 RESID 3 (E): H 8.773 8.773 7.911 0.862 RESID 4 (G): H 8.650 8.650 8.649 0.001 RESID 5 (T): HA 4.278 4.278 4.396 -0.118 RESID 5 (T): H 8.104 8.104 8.553 -0.449 RESID 6 (F): HA 4.636 4.636 4.649 -0.013 RESID 6 (F): H 8.457 8.457 8.916 -0.459 RESID 7 (T): HA 4.267 4.267 4.538 -0.271 RESID 7 (T): H 8.127 8.127 8.012 0.115 RESID 8 (S): HA 4.363 4.363 4.307 0.056 RESID 8 (S): H 8.355 8.355 7.711 0.644 RESID 9 (D): HA 4.667 4.667 4.951 -0.284 RESID 9 (D): H 8.589 8.589 8.149 0.440 RESID 10 (C): HA 4.610 4.610 4.297 0.313 RESID 10 (C): H 8.578 8.578 9.119 -0.541 RESID 11 (S): HA 4.102 4.102 4.219 -0.117 RESID 11 (S): H 8.492 8.492 8.273 0.219 RESID 12 (K): HA 4.105 4.105 4.030 0.075 RESID 12 (K): H 7.752 7.752 7.884 -0.132 RESID 13 (Q): HA 3.944 3.944 4.114 -0.170 RESID 13 (Q): H 8.230 8.230 8.460 -0.230 RESID 14 (C): HA 4.514 4.514 4.193 0.321 RESID 14 (C): H 8.716 8.716 8.484 0.232 RESID 15 (E): HA 4.274 4.274 4.141 0.133 RESID 15 (E): H 7.885 7.885 8.060 -0.175 RESID 16 (E): HA 4.306 4.306 4.212 0.094 RESID 16 (E): H 7.962 7.962 8.321 -0.359 RESID 17 (G): H 7.994 7.994 7.684 0.310 RESID 18 (I): HA 4.342 4.342 4.227 0.115 RESID 18 (I): H 7.936 7.936 8.877 -0.941 RESID 19 (G): H 8.643 8.643 8.633 0.010 RESID 20 (H): HA 4.490 4.490 4.515 -0.025 RESID 20 (H): H 8.409 8.409 7.843 0.566 RESID 21 (K): HA 4.073 4.073 3.532 0.541 RESID 21 (K): H 7.977 7.977 8.433 -0.456 RESID 22 (Y): HA 4.728 4.728 4.387 0.341 RESID 22 (Y): H 8.145 8.145 7.370 0.775 RESID 23 (P): HA 4.232 4.232 4.263 -0.031 RESID 24 (F): HA 4.479 4.479 4.898 -0.419 RESID 24 (F): H 7.487 7.487 6.873 0.614 RESID 25 (C): HA 4.829 4.829 4.797 0.032 RESID 25 (C): H 7.692 7.692 7.526 0.166 RESID 26 (H): HA 4.649 4.649 4.771 -0.122 RESID 26 (H): H 8.651 8.651 8.817 -0.166 RESID 27 (C): HA 4.694 4.694 4.864 -0.170 RESID 27 (C): H 8.739 8.739 8.887 -0.148 N HA C CA CB H RESID 3 (E): ----- -0.257 ----- ----- ----- 0.862 RESID 4 (G): ----- ----- ----- ----- ----- 0.001 RESID 5 (T): ----- -0.118 ----- ----- ----- -0.449 RESID 6 (F): ----- -0.013 ----- ----- ----- -0.459 RESID 7 (T): ----- -0.271 ----- ----- ----- 0.115 RESID 8 (S): ----- 0.056 ----- ----- ----- 0.644 RESID 9 (D): ----- -0.284 ----- ----- ----- 0.440 RESID 10 (C): ----- 0.313 ----- ----- ----- -0.541 RESID 11 (S): ----- -0.117 ----- ----- ----- 0.219 RESID 12 (K): ----- 0.075 ----- ----- ----- -0.132 RESID 13 (Q): ----- -0.170 ----- ----- ----- -0.230 RESID 14 (C): ----- 0.321 ----- ----- ----- 0.232 RESID 15 (E): ----- 0.133 ----- ----- ----- -0.175 RESID 16 (E): ----- 0.094 ----- ----- ----- -0.359 RESID 17 (G): ----- ----- ----- ----- ----- 0.310 RESID 18 (I): ----- 0.115 ----- ----- ----- -0.941 RESID 19 (G): ----- ----- ----- ----- ----- 0.010 RESID 20 (H): ----- -0.025 ----- ----- ----- 0.566 RESID 21 (K): ----- 0.541 ----- ----- ----- -0.456 RESID 22 (Y): ----- 0.341 ----- ----- ----- 0.775 RESID 23 (P): ----- -0.031 ----- ----- ----- ----- RESID 24 (F): ----- -0.419 ----- ----- ----- 0.614 RESID 25 (C): ----- 0.032 ----- ----- ----- 0.166 RESID 26 (H): ----- -0.122 ----- ----- ----- -0.166 RESID 27 (C): ----- -0.170 ----- ----- ----- -0.148 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 30 Average Difference: -0.011 +/- 0.253 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: 0.452 ppm Count: 25 Average Difference: -0.050 +/- 0.458 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 7.897 1.047 RESID 3 (E): HA 4.400 4.400 4.074 0.326 RESID 3 (E): H 8.773 8.773 7.861 0.912 RESID 4 (G): H 8.650 8.650 8.754 -0.104 RESID 5 (T): HA 4.278 4.278 4.253 0.025 RESID 5 (T): H 8.104 8.104 7.892 0.212 RESID 6 (F): HA 4.636 4.636 4.748 -0.112 RESID 6 (F): H 8.457 8.457 8.051 0.406 RESID 7 (T): HA 4.267 4.267 4.361 -0.094 RESID 7 (T): H 8.127 8.127 7.785 0.342 RESID 8 (S): HA 4.363 4.363 3.469 0.894 RESID 8 (S): H 8.355 8.355 6.305 2.050 RESID 9 (D): HA 4.667 4.667 4.392 0.275 RESID 9 (D): H 8.589 8.589 7.649 0.940 RESID 10 (C): HA 4.610 4.610 4.341 0.269 RESID 10 (C): H 8.578 8.578 8.871 -0.293 RESID 11 (S): HA 4.102 4.102 4.183 -0.081 RESID 11 (S): H 8.492 8.492 8.728 -0.236 RESID 12 (K): HA 4.105 4.105 4.051 0.054 RESID 12 (K): H 7.752 7.752 7.797 -0.045 RESID 13 (Q): HA 3.944 3.944 4.141 -0.197 RESID 13 (Q): H 8.230 8.230 7.826 0.404 RESID 14 (C): HA 4.514 4.514 4.420 0.094 RESID 14 (C): H 8.716 8.716 8.618 0.098 RESID 15 (E): HA 4.274 4.274 4.114 0.160 RESID 15 (E): H 7.885 7.885 7.770 0.115 RESID 16 (E): HA 4.306 4.306 4.316 -0.010 RESID 16 (E): H 7.962 7.962 7.898 0.064 RESID 17 (G): H 7.994 7.994 7.735 0.259 RESID 18 (I): HA 4.342 4.342 4.295 0.047 RESID 18 (I): H 7.936 7.936 8.498 -0.562 RESID 19 (G): H 8.643 8.643 8.684 -0.041 RESID 20 (H): HA 4.490 4.490 4.430 0.060 RESID 20 (H): H 8.409 8.409 7.847 0.562 RESID 21 (K): HA 4.073 4.073 3.730 0.343 RESID 21 (K): H 7.977 7.977 8.877 -0.900 RESID 22 (Y): HA 4.728 4.728 4.517 0.211 RESID 22 (Y): H 8.145 8.145 7.432 0.713 RESID 23 (P): HA 4.232 4.232 4.205 0.027 RESID 24 (F): HA 4.479 4.479 4.858 -0.379 RESID 24 (F): H 7.487 7.487 6.704 0.783 RESID 25 (C): HA 4.829 4.829 4.843 -0.014 RESID 25 (C): H 7.692 7.692 7.547 0.145 RESID 26 (H): HA 4.649 4.649 4.744 -0.095 RESID 26 (H): H 8.651 8.651 8.811 -0.160 RESID 27 (C): HA 4.694 4.694 4.643 0.051 RESID 27 (C): H 8.739 8.739 8.792 -0.053 N HA C CA CB H RESID 3 (E): ----- 0.326 ----- ----- ----- 0.912 RESID 4 (G): ----- ----- ----- ----- ----- -0.104 RESID 5 (T): ----- 0.025 ----- ----- ----- 0.212 RESID 6 (F): ----- -0.112 ----- ----- ----- 0.406 RESID 7 (T): ----- -0.094 ----- ----- ----- 0.342 RESID 8 (S): ----- 0.894 ----- ----- ----- 2.050 RESID 9 (D): ----- 0.275 ----- ----- ----- 0.940 RESID 10 (C): ----- 0.269 ----- ----- ----- -0.293 RESID 11 (S): ----- -0.081 ----- ----- ----- -0.236 RESID 12 (K): ----- 0.054 ----- ----- ----- -0.045 RESID 13 (Q): ----- -0.197 ----- ----- ----- 0.404 RESID 14 (C): ----- 0.094 ----- ----- ----- 0.098 RESID 15 (E): ----- 0.160 ----- ----- ----- 0.115 RESID 16 (E): ----- -0.010 ----- ----- ----- 0.064 RESID 17 (G): ----- ----- ----- ----- ----- 0.259 RESID 18 (I): ----- 0.047 ----- ----- ----- -0.562 RESID 19 (G): ----- ----- ----- ----- ----- -0.041 RESID 20 (H): ----- 0.060 ----- ----- ----- 0.562 RESID 21 (K): ----- 0.343 ----- ----- ----- -0.900 RESID 22 (Y): ----- 0.211 ----- ----- ----- 0.713 RESID 23 (P): ----- 0.027 ----- ----- ----- ----- RESID 24 (F): ----- -0.379 ----- ----- ----- 0.783 RESID 25 (C): ----- -0.014 ----- ----- ----- 0.145 RESID 26 (H): ----- -0.095 ----- ----- ----- -0.160 RESID 27 (C): ----- 0.051 ----- ----- ----- -0.053 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 30 Average Difference: -0.076 +/- 0.273 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: 0.644 ppm Count: 25 Average Difference: -0.266 +/- 0.598 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.672 0.272 RESID 3 (E): HA 4.400 4.400 4.616 -0.216 RESID 3 (E): H 8.773 8.773 8.410 0.363 RESID 4 (G): H 8.650 8.650 8.706 -0.056 RESID 5 (T): HA 4.278 4.278 4.268 0.010 RESID 5 (T): H 8.104 8.104 8.261 -0.157 RESID 6 (F): HA 4.636 4.636 4.692 -0.056 RESID 6 (F): H 8.457 8.457 8.288 0.169 RESID 7 (T): HA 4.267 4.267 4.566 -0.299 RESID 7 (T): H 8.127 8.127 8.024 0.103 RESID 8 (S): HA 4.363 4.363 4.248 0.115 RESID 8 (S): H 8.355 8.355 7.056 1.299 RESID 9 (D): HA 4.667 4.667 4.729 -0.062 RESID 9 (D): H 8.589 8.589 7.689 0.900 RESID 10 (C): HA 4.610 4.610 4.143 0.467 RESID 10 (C): H 8.578 8.578 8.395 0.183 RESID 11 (S): HA 4.102 4.102 4.143 -0.041 RESID 11 (S): H 8.492 8.492 8.689 -0.197 RESID 12 (K): HA 4.105 4.105 4.143 -0.038 RESID 12 (K): H 7.752 7.752 7.443 0.309 RESID 13 (Q): HA 3.944 3.944 4.242 -0.298 RESID 13 (Q): H 8.230 8.230 8.012 0.218 RESID 14 (C): HA 4.514 4.514 4.298 0.216 RESID 14 (C): H 8.716 8.716 8.296 0.420 RESID 15 (E): HA 4.274 4.274 4.039 0.235 RESID 15 (E): H 7.885 7.885 8.138 -0.253 RESID 16 (E): HA 4.306 4.306 4.393 -0.087 RESID 16 (E): H 7.962 7.962 7.651 0.311 RESID 17 (G): H 7.994 7.994 7.651 0.343 RESID 18 (I): HA 4.342 4.342 4.008 0.334 RESID 18 (I): H 7.936 7.936 8.585 -0.649 RESID 19 (G): H 8.643 8.643 8.451 0.192 RESID 20 (H): HA 4.490 4.490 4.149 0.341 RESID 20 (H): H 8.409 8.409 7.927 0.482 RESID 21 (K): HA 4.073 4.073 3.688 0.385 RESID 21 (K): H 7.977 7.977 8.114 -0.137 RESID 22 (Y): HA 4.728 4.728 4.165 0.563 RESID 22 (Y): H 8.145 8.145 7.413 0.732 RESID 23 (P): HA 4.232 4.232 4.246 -0.014 RESID 24 (F): HA 4.479 4.479 4.759 -0.280 RESID 24 (F): H 7.487 7.487 6.887 0.600 RESID 25 (C): HA 4.829 4.829 4.853 -0.024 RESID 25 (C): H 7.692 7.692 7.231 0.461 RESID 26 (H): HA 4.649 4.649 4.741 -0.092 RESID 26 (H): H 8.651 8.651 8.298 0.353 RESID 27 (C): HA 4.694 4.694 4.794 -0.100 RESID 27 (C): H 8.739 8.739 8.659 0.080 N HA C CA CB H RESID 3 (E): ----- -0.216 ----- ----- ----- 0.363 RESID 4 (G): ----- ----- ----- ----- ----- -0.056 RESID 5 (T): ----- 0.010 ----- ----- ----- -0.157 RESID 6 (F): ----- -0.056 ----- ----- ----- 0.169 RESID 7 (T): ----- -0.299 ----- ----- ----- 0.103 RESID 8 (S): ----- 0.115 ----- ----- ----- 1.299 RESID 9 (D): ----- -0.062 ----- ----- ----- 0.900 RESID 10 (C): ----- 0.467 ----- ----- ----- 0.183 RESID 11 (S): ----- -0.041 ----- ----- ----- -0.197 RESID 12 (K): ----- -0.038 ----- ----- ----- 0.309 RESID 13 (Q): ----- -0.298 ----- ----- ----- 0.218 RESID 14 (C): ----- 0.216 ----- ----- ----- 0.420 RESID 15 (E): ----- 0.235 ----- ----- ----- -0.253 RESID 16 (E): ----- -0.087 ----- ----- ----- 0.311 RESID 17 (G): ----- ----- ----- ----- ----- 0.343 RESID 18 (I): ----- 0.334 ----- ----- ----- -0.649 RESID 19 (G): ----- ----- ----- ----- ----- 0.192 RESID 20 (H): ----- 0.341 ----- ----- ----- 0.482 RESID 21 (K): ----- 0.385 ----- ----- ----- -0.137 RESID 22 (Y): ----- 0.563 ----- ----- ----- 0.732 RESID 23 (P): ----- -0.014 ----- ----- ----- ----- RESID 24 (F): ----- -0.280 ----- ----- ----- 0.600 RESID 25 (C): ----- -0.024 ----- ----- ----- 0.461 RESID 26 (H): ----- -0.092 ----- ----- ----- 0.353 RESID 27 (C): ----- -0.100 ----- ----- ----- 0.080 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 30 Average Difference: -0.049 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 25 Average Difference: -0.254 +/- 0.397 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.944 8.944 8.103 0.841 RESID 3 (E): HA 4.400 4.400 4.442 -0.042 RESID 3 (E): H 8.773 8.773 8.211 0.562 RESID 4 (G): H 8.650 8.650 8.917 -0.267 RESID 5 (T): HA 4.278 4.278 4.420 -0.142 RESID 5 (T): H 8.104 8.104 8.107 -0.003 RESID 6 (F): HA 4.636 4.636 4.836 -0.200 RESID 6 (F): H 8.457 8.457 8.012 0.445 RESID 7 (T): HA 4.267 4.267 4.257 0.010 RESID 7 (T): H 8.127 8.127 8.658 -0.531 RESID 8 (S): HA 4.363 4.363 3.892 0.471 RESID 8 (S): H 8.355 8.355 6.983 1.372 RESID 9 (D): HA 4.667 4.667 4.446 0.221 RESID 9 (D): H 8.589 8.589 7.193 1.396 RESID 10 (C): HA 4.610 4.610 4.209 0.401 RESID 10 (C): H 8.578 8.578 8.867 -0.289 RESID 11 (S): HA 4.102 4.102 4.132 -0.030 RESID 11 (S): H 8.492 8.492 8.145 0.347 RESID 12 (K): HA 4.105 4.105 3.976 0.129 RESID 12 (K): H 7.752 7.752 7.858 -0.106 RESID 13 (Q): HA 3.944 3.944 4.102 -0.158 RESID 13 (Q): H 8.230 8.230 8.506 -0.276 RESID 14 (C): HA 4.514 4.514 4.362 0.152 RESID 14 (C): H 8.716 8.716 7.941 0.775 RESID 15 (E): HA 4.274 4.274 4.198 0.076 RESID 15 (E): H 7.885 7.885 8.007 -0.122 RESID 16 (E): HA 4.306 4.306 4.271 0.035 RESID 16 (E): H 7.962 7.962 8.330 -0.368 RESID 17 (G): H 7.994 7.994 7.678 0.316 RESID 18 (I): HA 4.342 4.342 4.379 -0.037 RESID 18 (I): H 7.936 7.936 8.574 -0.638 RESID 19 (G): H 8.643 8.643 8.687 -0.044 RESID 20 (H): HA 4.490 4.490 4.477 0.013 RESID 20 (H): H 8.409 8.409 7.577 0.832 RESID 21 (K): HA 4.073 4.073 3.652 0.421 RESID 21 (K): H 7.977 7.977 8.378 -0.401 RESID 22 (Y): HA 4.728 4.728 4.442 0.286 RESID 22 (Y): H 8.145 8.145 7.447 0.698 RESID 23 (P): HA 4.232 4.232 4.413 -0.181 RESID 24 (F): HA 4.479 4.479 4.871 -0.392 RESID 24 (F): H 7.487 7.487 7.088 0.399 RESID 25 (C): HA 4.829 4.829 4.808 0.021 RESID 25 (C): H 7.692 7.692 7.529 0.163 RESID 26 (H): HA 4.649 4.649 4.719 -0.070 RESID 26 (H): H 8.651 8.651 8.766 -0.115 RESID 27 (C): HA 4.694 4.694 4.716 -0.022 RESID 27 (C): H 8.739 8.739 8.868 -0.129 N HA C CA CB H RESID 3 (E): ----- -0.042 ----- ----- ----- 0.562 RESID 4 (G): ----- ----- ----- ----- ----- -0.267 RESID 5 (T): ----- -0.142 ----- ----- ----- -0.003 RESID 6 (F): ----- -0.200 ----- ----- ----- 0.445 RESID 7 (T): ----- 0.010 ----- ----- ----- -0.531 RESID 8 (S): ----- 0.471 ----- ----- ----- 1.372 RESID 9 (D): ----- 0.221 ----- ----- ----- 1.396 RESID 10 (C): ----- 0.401 ----- ----- ----- -0.289 RESID 11 (S): ----- -0.030 ----- ----- ----- 0.347 RESID 12 (K): ----- 0.129 ----- ----- ----- -0.106 RESID 13 (Q): ----- -0.158 ----- ----- ----- -0.276 RESID 14 (C): ----- 0.152 ----- ----- ----- 0.775 RESID 15 (E): ----- 0.076 ----- ----- ----- -0.122 RESID 16 (E): ----- 0.035 ----- ----- ----- -0.368 RESID 17 (G): ----- ----- ----- ----- ----- 0.316 RESID 18 (I): ----- -0.037 ----- ----- ----- -0.638 RESID 19 (G): ----- ----- ----- ----- ----- -0.044 RESID 20 (H): ----- 0.013 ----- ----- ----- 0.832 RESID 21 (K): ----- 0.421 ----- ----- ----- -0.401 RESID 22 (Y): ----- 0.286 ----- ----- ----- 0.698 RESID 23 (P): ----- -0.181 ----- ----- ----- ----- RESID 24 (F): ----- -0.392 ----- ----- ----- 0.399 RESID 25 (C): ----- 0.021 ----- ----- ----- 0.163 RESID 26 (H): ----- -0.070 ----- ----- ----- -0.115 RESID 27 (C): ----- -0.022 ----- ----- ----- -0.129 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 30 Average Difference: -0.094 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.584 ppm Count: 25 Average Difference: -0.194 +/- 0.562 ppm