For BMRB entry 25096: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.461 0.033 RESID 2 (K): H 7.980 7.980 8.636 -0.656 RESID 3 (V): HA 4.069 4.069 4.299 -0.230 RESID 3 (V): H 8.270 8.270 7.461 0.809 RESID 4 (H): HA 4.690 4.690 4.850 -0.160 RESID 4 (H): H 8.622 8.622 8.529 0.093 RESID 5 (R): HA 4.319 4.319 4.132 0.187 RESID 5 (R): H 8.451 8.451 8.566 -0.115 RESID 6 (M): HA 4.741 4.741 4.991 -0.250 RESID 6 (M): H 8.506 8.506 8.083 0.423 RESID 7 (P): HA 4.401 4.401 4.864 -0.463 RESID 8 (K): HA 4.233 4.233 4.410 -0.177 RESID 8 (K): H 8.396 8.396 8.472 -0.076 RESID 9 (G): H 8.417 8.417 8.245 0.172 RESID 10 (V): HA 4.123 4.123 4.358 -0.235 RESID 10 (V): H 7.860 7.860 8.163 -0.303 RESID 11 (V): HA 4.086 4.086 4.459 -0.373 RESID 11 (V): H 8.273 8.273 8.242 0.031 RESID 12 (L): HA 4.385 4.385 4.685 -0.300 RESID 12 (L): H 8.341 8.341 8.433 -0.092 RESID 13 (V): HA 4.149 4.149 4.457 -0.308 RESID 13 (V): H 8.102 8.102 8.487 -0.385 RESID 14 (G): H 8.418 8.418 8.154 0.264 RESID 15 (K): HA 4.169 4.169 4.567 -0.398 RESID 15 (K): H 8.308 8.308 8.456 -0.148 RESID 16 (A): HA 4.131 4.131 4.250 -0.119 RESID 16 (A): H 8.374 8.374 8.502 -0.128 RESID 17 (W): HA 4.490 4.490 4.478 0.012 RESID 17 (W): H 7.811 7.811 8.130 -0.319 RESID 18 (E): HA 4.046 4.046 4.190 -0.144 RESID 18 (E): H 7.810 7.810 7.448 0.362 RESID 19 (I): HA 3.935 3.935 3.765 0.170 RESID 19 (I): H 7.907 7.907 8.579 -0.672 RESID 20 (R): HA 4.135 4.135 4.084 0.051 RESID 20 (R): H 8.041 8.041 7.717 0.324 RESID 21 (A): HA 4.149 4.149 4.155 -0.006 RESID 21 (A): H 8.045 8.045 7.356 0.689 RESID 22 (K): HA 4.167 4.167 4.118 0.049 RESID 22 (K): H 8.114 8.114 8.025 0.089 RESID 23 (L): HA 4.239 4.239 4.130 0.109 RESID 23 (L): H 8.005 8.005 7.898 0.107 RESID 24 (K): HA 4.198 4.198 4.069 0.129 RESID 24 (K): H 8.010 8.010 7.261 0.749 RESID 25 (E): HA 4.181 4.181 4.075 0.106 RESID 25 (E): H 8.104 8.104 7.996 0.108 RESID 26 (Y): HA 4.506 4.506 4.401 0.105 RESID 26 (Y): H 8.086 8.086 7.890 0.196 RESID 27 (G): H 8.264 8.264 7.825 0.439 RESID 28 (R): HA 4.336 4.336 4.544 -0.208 RESID 28 (R): H 8.080 8.080 7.468 0.612 RESID 29 (T): HA 4.265 4.265 4.412 -0.147 RESID 29 (T): H 8.053 8.053 8.667 -0.614 RESID 30 (F): HA 4.491 4.491 4.688 -0.197 RESID 30 (F): H 8.154 8.154 8.953 -0.799 RESID 31 (Q): HA 4.181 4.181 4.320 -0.139 RESID 31 (Q): H 8.157 8.157 8.025 0.132 RESID 32 (Y): HA 4.529 4.529 4.091 0.438 RESID 32 (Y): H 8.146 8.146 8.310 -0.164 RESID 33 (V): HA 3.949 3.949 3.493 0.456 RESID 33 (V): H 7.885 7.885 7.653 0.232 RESID 34 (K): HA 4.104 4.104 3.952 0.152 RESID 34 (K): H 8.189 8.189 8.085 0.104 RESID 35 (D): HA 4.528 4.528 4.528 -0.000 RESID 35 (D): H 8.168 8.168 7.961 0.207 RESID 36 (W): HA 4.591 4.591 4.389 0.202 RESID 36 (W): H 7.922 7.922 7.148 0.774 RESID 37 (I): HA 4.051 4.051 4.217 -0.166 RESID 37 (I): H 7.779 7.779 7.463 0.316 RESID 38 (S): HA 4.315 4.315 4.659 -0.344 RESID 38 (S): H 8.130 8.130 8.482 -0.352 RESID 39 (K): HA 4.563 4.563 4.756 -0.193 RESID 39 (K): H 8.151 8.151 8.341 -0.190 N HA C CA CB H RESID 3 (V): ----- -0.230 ----- ----- ----- 0.809 RESID 4 (H): ----- -0.160 ----- ----- ----- 0.093 RESID 5 (R): ----- 0.187 ----- ----- ----- -0.115 RESID 6 (M): ----- -0.250 ----- ----- ----- 0.423 RESID 7 (P): ----- -0.463 ----- ----- ----- ----- RESID 8 (K): ----- -0.177 ----- ----- ----- -0.076 RESID 9 (G): ----- ----- ----- ----- ----- 0.172 RESID 10 (V): ----- -0.235 ----- ----- ----- -0.303 RESID 11 (V): ----- -0.373 ----- ----- ----- 0.031 RESID 12 (L): ----- -0.300 ----- ----- ----- -0.092 RESID 13 (V): ----- -0.308 ----- ----- ----- -0.385 RESID 14 (G): ----- ----- ----- ----- ----- 0.264 RESID 15 (K): ----- -0.398 ----- ----- ----- -0.148 RESID 16 (A): ----- -0.119 ----- ----- ----- -0.128 RESID 17 (W): ----- 0.012 ----- ----- ----- -0.319 RESID 18 (E): ----- -0.144 ----- ----- ----- 0.362 RESID 19 (I): ----- 0.170 ----- ----- ----- -0.672 RESID 20 (R): ----- 0.051 ----- ----- ----- 0.324 RESID 21 (A): ----- -0.006 ----- ----- ----- 0.689 RESID 22 (K): ----- 0.049 ----- ----- ----- 0.089 RESID 23 (L): ----- 0.109 ----- ----- ----- 0.107 RESID 24 (K): ----- 0.129 ----- ----- ----- 0.749 RESID 25 (E): ----- 0.106 ----- ----- ----- 0.108 RESID 26 (Y): ----- 0.105 ----- ----- ----- 0.196 RESID 27 (G): ----- ----- ----- ----- ----- 0.439 RESID 28 (R): ----- -0.208 ----- ----- ----- 0.612 RESID 29 (T): ----- -0.147 ----- ----- ----- -0.614 RESID 30 (F): ----- -0.197 ----- ----- ----- -0.799 RESID 31 (Q): ----- -0.139 ----- ----- ----- 0.132 RESID 32 (Y): ----- 0.438 ----- ----- ----- -0.164 RESID 33 (V): ----- 0.456 ----- ----- ----- 0.232 RESID 34 (K): ----- 0.152 ----- ----- ----- 0.104 RESID 35 (D): ----- -0.000 ----- ----- ----- 0.207 RESID 36 (W): ----- 0.202 ----- ----- ----- 0.774 RESID 37 (I): ----- -0.166 ----- ----- ----- 0.316 RESID 38 (S): ----- -0.344 ----- ----- ----- -0.352 RESID 39 (K): ----- -0.193 ----- ----- ----- -0.190 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 39 Average Difference: 0.064 +/- 0.217 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: 0.408 ppm Count: 37 Average Difference: -0.060 +/- 0.409 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.523 -0.029 RESID 2 (K): H 7.980 7.980 8.108 -0.128 RESID 3 (V): HA 4.069 4.069 4.228 -0.159 RESID 3 (V): H 8.270 8.270 7.610 0.660 RESID 4 (H): HA 4.690 4.690 4.682 0.008 RESID 4 (H): H 8.622 8.622 7.964 0.658 RESID 5 (R): HA 4.319 4.319 4.118 0.201 RESID 5 (R): H 8.451 8.451 8.841 -0.390 RESID 6 (M): HA 4.741 4.741 4.221 0.520 RESID 6 (M): H 8.506 8.506 8.290 0.216 RESID 7 (P): HA 4.401 4.401 4.482 -0.081 RESID 8 (K): HA 4.233 4.233 4.521 -0.288 RESID 8 (K): H 8.396 8.396 8.278 0.118 RESID 9 (G): H 8.417 8.417 8.312 0.105 RESID 10 (V): HA 4.123 4.123 3.833 0.290 RESID 10 (V): H 7.860 7.860 8.639 -0.779 RESID 11 (V): HA 4.086 4.086 4.351 -0.265 RESID 11 (V): H 8.273 8.273 7.722 0.551 RESID 12 (L): HA 4.385 4.385 4.462 -0.077 RESID 12 (L): H 8.341 8.341 8.235 0.106 RESID 13 (V): HA 4.149 4.149 4.232 -0.083 RESID 13 (V): H 8.102 8.102 7.894 0.208 RESID 14 (G): H 8.418 8.418 8.055 0.363 RESID 15 (K): HA 4.169 4.169 4.207 -0.038 RESID 15 (K): H 8.308 8.308 8.668 -0.360 RESID 16 (A): HA 4.131 4.131 4.211 -0.080 RESID 16 (A): H 8.374 8.374 8.615 -0.241 RESID 17 (W): HA 4.490 4.490 4.273 0.217 RESID 17 (W): H 7.811 7.811 7.752 0.059 RESID 18 (E): HA 4.046 4.046 3.967 0.079 RESID 18 (E): H 7.810 7.810 7.573 0.237 RESID 19 (I): HA 3.935 3.935 3.625 0.310 RESID 19 (I): H 7.907 7.907 8.368 -0.461 RESID 20 (R): HA 4.135 4.135 3.963 0.172 RESID 20 (R): H 8.041 8.041 8.390 -0.349 RESID 21 (A): HA 4.149 4.149 3.902 0.247 RESID 21 (A): H 8.045 8.045 7.565 0.480 RESID 22 (K): HA 4.167 4.167 4.069 0.098 RESID 22 (K): H 8.114 8.114 8.143 -0.029 RESID 23 (L): HA 4.239 4.239 4.058 0.181 RESID 23 (L): H 8.005 8.005 8.465 -0.460 RESID 24 (K): HA 4.198 4.198 3.908 0.290 RESID 24 (K): H 8.010 8.010 7.541 0.469 RESID 25 (E): HA 4.181 4.181 4.295 -0.114 RESID 25 (E): H 8.104 8.104 8.133 -0.029 RESID 26 (Y): HA 4.506 4.506 4.444 0.062 RESID 26 (Y): H 8.086 8.086 8.405 -0.319 RESID 27 (G): H 8.264 8.264 7.144 1.119 RESID 28 (R): HA 4.336 4.336 4.333 0.003 RESID 28 (R): H 8.080 8.080 8.302 -0.222 RESID 29 (T): HA 4.265 4.265 4.049 0.216 RESID 29 (T): H 8.053 8.053 7.718 0.335 RESID 30 (F): HA 4.491 4.491 4.868 -0.377 RESID 30 (F): H 8.154 8.154 7.876 0.278 RESID 31 (Q): HA 4.181 4.181 3.895 0.286 RESID 31 (Q): H 8.157 8.157 7.694 0.463 RESID 32 (Y): HA 4.529 4.529 4.255 0.274 RESID 32 (Y): H 8.146 8.146 7.634 0.512 RESID 33 (V): HA 3.949 3.949 4.056 -0.107 RESID 33 (V): H 7.885 7.885 7.862 0.023 RESID 34 (K): HA 4.104 4.104 4.300 -0.196 RESID 34 (K): H 8.189 8.189 7.394 0.795 RESID 35 (D): HA 4.528 4.528 4.683 -0.155 RESID 35 (D): H 8.168 8.168 8.100 0.068 RESID 36 (W): HA 4.591 4.591 4.761 -0.170 RESID 36 (W): H 7.922 7.922 8.330 -0.408 RESID 37 (I): HA 4.051 4.051 4.597 -0.546 RESID 37 (I): H 7.779 7.779 7.434 0.345 RESID 38 (S): HA 4.315 4.315 4.642 -0.327 RESID 38 (S): H 8.130 8.130 7.885 0.245 RESID 39 (K): HA 4.563 4.563 4.810 -0.247 RESID 39 (K): H 8.151 8.151 8.569 -0.418 N HA C CA CB H RESID 3 (V): ----- -0.159 ----- ----- ----- 0.660 RESID 4 (H): ----- 0.008 ----- ----- ----- 0.658 RESID 5 (R): ----- 0.201 ----- ----- ----- -0.390 RESID 6 (M): ----- 0.520 ----- ----- ----- 0.216 RESID 7 (P): ----- -0.081 ----- ----- ----- ----- RESID 8 (K): ----- -0.288 ----- ----- ----- 0.118 RESID 9 (G): ----- ----- ----- ----- ----- 0.105 RESID 10 (V): ----- 0.290 ----- ----- ----- -0.779 RESID 11 (V): ----- -0.265 ----- ----- ----- 0.551 RESID 12 (L): ----- -0.077 ----- ----- ----- 0.106 RESID 13 (V): ----- -0.083 ----- ----- ----- 0.208 RESID 14 (G): ----- ----- ----- ----- ----- 0.363 RESID 15 (K): ----- -0.038 ----- ----- ----- -0.360 RESID 16 (A): ----- -0.080 ----- ----- ----- -0.241 RESID 17 (W): ----- 0.217 ----- ----- ----- 0.059 RESID 18 (E): ----- 0.079 ----- ----- ----- 0.237 RESID 19 (I): ----- 0.310 ----- ----- ----- -0.461 RESID 20 (R): ----- 0.172 ----- ----- ----- -0.349 RESID 21 (A): ----- 0.247 ----- ----- ----- 0.480 RESID 22 (K): ----- 0.098 ----- ----- ----- -0.029 RESID 23 (L): ----- 0.181 ----- ----- ----- -0.460 RESID 24 (K): ----- 0.290 ----- ----- ----- 0.469 RESID 25 (E): ----- -0.114 ----- ----- ----- -0.029 RESID 26 (Y): ----- 0.062 ----- ----- ----- -0.319 RESID 27 (G): ----- ----- ----- ----- ----- 1.119 RESID 28 (R): ----- 0.003 ----- ----- ----- -0.222 RESID 29 (T): ----- 0.216 ----- ----- ----- 0.335 RESID 30 (F): ----- -0.377 ----- ----- ----- 0.278 RESID 31 (Q): ----- 0.286 ----- ----- ----- 0.463 RESID 32 (Y): ----- 0.274 ----- ----- ----- 0.512 RESID 33 (V): ----- -0.107 ----- ----- ----- 0.023 RESID 34 (K): ----- -0.196 ----- ----- ----- 0.795 RESID 35 (D): ----- -0.155 ----- ----- ----- 0.068 RESID 36 (W): ----- -0.170 ----- ----- ----- -0.408 RESID 37 (I): ----- -0.546 ----- ----- ----- 0.345 RESID 38 (S): ----- -0.327 ----- ----- ----- 0.245 RESID 39 (K): ----- -0.247 ----- ----- ----- -0.418 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 39 Average Difference: 0.017 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 37 Average Difference: -0.103 +/- 0.418 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.625 -0.131 RESID 2 (K): H 7.980 7.980 8.287 -0.307 RESID 3 (V): HA 4.069 4.069 4.031 0.038 RESID 3 (V): H 8.270 8.270 8.106 0.164 RESID 4 (H): HA 4.690 4.690 4.630 0.060 RESID 4 (H): H 8.622 8.622 8.638 -0.016 RESID 5 (R): HA 4.319 4.319 4.182 0.137 RESID 5 (R): H 8.451 8.451 8.625 -0.174 RESID 6 (M): HA 4.741 4.741 4.783 -0.042 RESID 6 (M): H 8.506 8.506 7.621 0.885 RESID 7 (P): HA 4.401 4.401 4.435 -0.034 RESID 8 (K): HA 4.233 4.233 4.579 -0.346 RESID 8 (K): H 8.396 8.396 7.673 0.723 RESID 9 (G): H 8.417 8.417 8.370 0.047 RESID 10 (V): HA 4.123 4.123 4.417 -0.294 RESID 10 (V): H 7.860 7.860 8.378 -0.518 RESID 11 (V): HA 4.086 4.086 4.548 -0.462 RESID 11 (V): H 8.273 8.273 8.066 0.207 RESID 12 (L): HA 4.385 4.385 4.468 -0.083 RESID 12 (L): H 8.341 8.341 8.712 -0.371 RESID 13 (V): HA 4.149 4.149 4.388 -0.239 RESID 13 (V): H 8.102 8.102 8.002 0.100 RESID 14 (G): H 8.418 8.418 7.832 0.586 RESID 15 (K): HA 4.169 4.169 4.605 -0.436 RESID 15 (K): H 8.308 8.308 8.629 -0.321 RESID 16 (A): HA 4.131 4.131 4.089 0.042 RESID 16 (A): H 8.374 8.374 8.342 0.032 RESID 17 (W): HA 4.490 4.490 4.238 0.252 RESID 17 (W): H 7.811 7.811 8.551 -0.740 RESID 18 (E): HA 4.046 4.046 4.058 -0.012 RESID 18 (E): H 7.810 7.810 8.382 -0.572 RESID 19 (I): HA 3.935 3.935 3.632 0.303 RESID 19 (I): H 7.907 7.907 8.531 -0.624 RESID 20 (R): HA 4.135 4.135 3.856 0.279 RESID 20 (R): H 8.041 8.041 7.987 0.054 RESID 21 (A): HA 4.149 4.149 3.778 0.371 RESID 21 (A): H 8.045 8.045 8.078 -0.033 RESID 22 (K): HA 4.167 4.167 4.090 0.077 RESID 22 (K): H 8.114 8.114 7.899 0.215 RESID 23 (L): HA 4.239 4.239 3.996 0.243 RESID 23 (L): H 8.005 8.005 8.351 -0.346 RESID 24 (K): HA 4.198 4.198 3.891 0.307 RESID 24 (K): H 8.010 8.010 8.008 0.002 RESID 25 (E): HA 4.181 4.181 4.149 0.032 RESID 25 (E): H 8.104 8.104 7.696 0.408 RESID 26 (Y): HA 4.506 4.506 4.423 0.083 RESID 26 (Y): H 8.086 8.086 8.046 0.040 RESID 27 (G): H 8.264 8.264 8.014 0.250 RESID 28 (R): HA 4.336 4.336 4.239 0.097 RESID 28 (R): H 8.080 8.080 7.686 0.394 RESID 29 (T): HA 4.265 4.265 3.915 0.350 RESID 29 (T): H 8.053 8.053 8.008 0.045 RESID 30 (F): HA 4.491 4.491 4.761 -0.270 RESID 30 (F): H 8.154 8.154 7.933 0.221 RESID 31 (Q): HA 4.181 4.181 4.206 -0.025 RESID 31 (Q): H 8.157 8.157 8.952 -0.795 RESID 32 (Y): HA 4.529 4.529 4.244 0.285 RESID 32 (Y): H 8.146 8.146 8.310 -0.164 RESID 33 (V): HA 3.949 3.949 3.748 0.201 RESID 33 (V): H 7.885 7.885 8.350 -0.465 RESID 34 (K): HA 4.104 4.104 4.155 -0.051 RESID 34 (K): H 8.189 8.189 7.651 0.538 RESID 35 (D): HA 4.528 4.528 4.660 -0.132 RESID 35 (D): H 8.168 8.168 7.901 0.267 RESID 36 (W): HA 4.591 4.591 4.448 0.143 RESID 36 (W): H 7.922 7.922 7.842 0.080 RESID 37 (I): HA 4.051 4.051 4.368 -0.317 RESID 37 (I): H 7.779 7.779 7.705 0.074 RESID 38 (S): HA 4.315 4.315 4.228 0.087 RESID 38 (S): H 8.130 8.130 8.031 0.099 RESID 39 (K): HA 4.563 4.563 3.248 1.315 RESID 39 (K): H 8.151 8.151 7.690 0.461 N HA C CA CB H RESID 3 (V): ----- 0.038 ----- ----- ----- 0.164 RESID 4 (H): ----- 0.060 ----- ----- ----- -0.016 RESID 5 (R): ----- 0.137 ----- ----- ----- -0.174 RESID 6 (M): ----- -0.042 ----- ----- ----- 0.885 RESID 7 (P): ----- -0.034 ----- ----- ----- ----- RESID 8 (K): ----- -0.346 ----- ----- ----- 0.723 RESID 9 (G): ----- ----- ----- ----- ----- 0.047 RESID 10 (V): ----- -0.294 ----- ----- ----- -0.518 RESID 11 (V): ----- -0.462 ----- ----- ----- 0.207 RESID 12 (L): ----- -0.083 ----- ----- ----- -0.371 RESID 13 (V): ----- -0.239 ----- ----- ----- 0.100 RESID 14 (G): ----- ----- ----- ----- ----- 0.586 RESID 15 (K): ----- -0.436 ----- ----- ----- -0.321 RESID 16 (A): ----- 0.042 ----- ----- ----- 0.032 RESID 17 (W): ----- 0.252 ----- ----- ----- -0.740 RESID 18 (E): ----- -0.012 ----- ----- ----- -0.572 RESID 19 (I): ----- 0.303 ----- ----- ----- -0.624 RESID 20 (R): ----- 0.279 ----- ----- ----- 0.054 RESID 21 (A): ----- 0.371 ----- ----- ----- -0.033 RESID 22 (K): ----- 0.077 ----- ----- ----- 0.215 RESID 23 (L): ----- 0.243 ----- ----- ----- -0.346 RESID 24 (K): ----- 0.307 ----- ----- ----- 0.002 RESID 25 (E): ----- 0.032 ----- ----- ----- 0.408 RESID 26 (Y): ----- 0.083 ----- ----- ----- 0.040 RESID 27 (G): ----- ----- ----- ----- ----- 0.250 RESID 28 (R): ----- 0.097 ----- ----- ----- 0.394 RESID 29 (T): ----- 0.350 ----- ----- ----- 0.045 RESID 30 (F): ----- -0.270 ----- ----- ----- 0.221 RESID 31 (Q): ----- -0.025 ----- ----- ----- -0.795 RESID 32 (Y): ----- 0.285 ----- ----- ----- -0.164 RESID 33 (V): ----- 0.201 ----- ----- ----- -0.465 RESID 34 (K): ----- -0.051 ----- ----- ----- 0.538 RESID 35 (D): ----- -0.132 ----- ----- ----- 0.267 RESID 36 (W): ----- 0.143 ----- ----- ----- 0.080 RESID 37 (I): ----- -0.317 ----- ----- ----- 0.074 RESID 38 (S): ----- 0.087 ----- ----- ----- 0.099 RESID 39 (K): ----- 1.315 ----- ----- ----- 0.461 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 39 Average Difference: -0.022 +/- 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: 0.393 ppm Count: 37 Average Difference: -0.012 +/- 0.398 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.520 -0.026 RESID 2 (K): H 7.980 7.980 7.593 0.387 RESID 3 (V): HA 4.069 4.069 4.276 -0.207 RESID 3 (V): H 8.270 8.270 8.540 -0.270 RESID 4 (H): HA 4.690 4.690 4.861 -0.171 RESID 4 (H): H 8.622 8.622 7.525 1.097 RESID 5 (R): HA 4.319 4.319 4.281 0.038 RESID 5 (R): H 8.451 8.451 8.420 0.031 RESID 6 (M): HA 4.741 4.741 4.761 -0.020 RESID 6 (M): H 8.506 8.506 8.026 0.480 RESID 7 (P): HA 4.401 4.401 4.610 -0.209 RESID 8 (K): HA 4.233 4.233 4.557 -0.324 RESID 8 (K): H 8.396 8.396 7.761 0.635 RESID 9 (G): H 8.417 8.417 8.641 -0.224 RESID 10 (V): HA 4.123 4.123 4.481 -0.358 RESID 10 (V): H 7.860 7.860 7.703 0.157 RESID 11 (V): HA 4.086 4.086 4.314 -0.228 RESID 11 (V): H 8.273 8.273 8.074 0.199 RESID 12 (L): HA 4.385 4.385 4.732 -0.347 RESID 12 (L): H 8.341 8.341 8.531 -0.190 RESID 13 (V): HA 4.149 4.149 4.383 -0.234 RESID 13 (V): H 8.102 8.102 8.324 -0.222 RESID 14 (G): H 8.418 8.418 7.635 0.783 RESID 15 (K): HA 4.169 4.169 4.007 0.162 RESID 15 (K): H 8.308 8.308 8.424 -0.116 RESID 16 (A): HA 4.131 4.131 4.062 0.069 RESID 16 (A): H 8.374 8.374 8.406 -0.032 RESID 17 (W): HA 4.490 4.490 4.537 -0.047 RESID 17 (W): H 7.811 7.811 8.319 -0.508 RESID 18 (E): HA 4.046 4.046 4.227 -0.181 RESID 18 (E): H 7.810 7.810 8.520 -0.710 RESID 19 (I): HA 3.935 3.935 3.782 0.153 RESID 19 (I): H 7.907 7.907 8.272 -0.365 RESID 20 (R): HA 4.135 4.135 4.001 0.134 RESID 20 (R): H 8.041 8.041 8.405 -0.364 RESID 21 (A): HA 4.149 4.149 4.151 -0.002 RESID 21 (A): H 8.045 8.045 8.014 0.031 RESID 22 (K): HA 4.167 4.167 4.146 0.021 RESID 22 (K): H 8.114 8.114 7.909 0.205 RESID 23 (L): HA 4.239 4.239 4.087 0.152 RESID 23 (L): H 8.005 8.005 8.505 -0.500 RESID 24 (K): HA 4.198 4.198 4.104 0.094 RESID 24 (K): H 8.010 8.010 7.769 0.241 RESID 25 (E): HA 4.181 4.181 4.157 0.024 RESID 25 (E): H 8.104 8.104 7.364 0.740 RESID 26 (Y): HA 4.506 4.506 4.562 -0.056 RESID 26 (Y): H 8.086 8.086 8.499 -0.413 RESID 27 (G): H 8.264 8.264 8.009 0.255 RESID 28 (R): HA 4.336 4.336 3.956 0.380 RESID 28 (R): H 8.080 8.080 7.765 0.315 RESID 29 (T): HA 4.265 4.265 4.386 -0.121 RESID 29 (T): H 8.053 8.053 8.124 -0.071 RESID 30 (F): HA 4.491 4.491 4.641 -0.150 RESID 30 (F): H 8.154 8.154 8.982 -0.828 RESID 31 (Q): HA 4.181 4.181 4.166 0.015 RESID 31 (Q): H 8.157 8.157 8.036 0.121 RESID 32 (Y): HA 4.529 4.529 4.266 0.263 RESID 32 (Y): H 8.146 8.146 8.555 -0.409 RESID 33 (V): HA 3.949 3.949 4.283 -0.334 RESID 33 (V): H 7.885 7.885 8.329 -0.444 RESID 34 (K): HA 4.104 4.104 4.293 -0.189 RESID 34 (K): H 8.189 8.189 7.733 0.456 RESID 35 (D): HA 4.528 4.528 4.546 -0.018 RESID 35 (D): H 8.168 8.168 8.081 0.087 RESID 36 (W): HA 4.591 4.591 4.891 -0.300 RESID 36 (W): H 7.922 7.922 8.392 -0.470 RESID 37 (I): HA 4.051 4.051 4.185 -0.134 RESID 37 (I): H 7.779 7.779 8.708 -0.929 RESID 38 (S): HA 4.315 4.315 4.199 0.116 RESID 38 (S): H 8.130 8.130 8.294 -0.164 RESID 39 (K): HA 4.563 4.563 4.683 -0.120 RESID 39 (K): H 8.151 8.151 8.282 -0.131 N HA C CA CB H RESID 3 (V): ----- -0.207 ----- ----- ----- -0.270 RESID 4 (H): ----- -0.171 ----- ----- ----- 1.097 RESID 5 (R): ----- 0.038 ----- ----- ----- 0.031 RESID 6 (M): ----- -0.020 ----- ----- ----- 0.480 RESID 7 (P): ----- -0.209 ----- ----- ----- ----- RESID 8 (K): ----- -0.324 ----- ----- ----- 0.635 RESID 9 (G): ----- ----- ----- ----- ----- -0.224 RESID 10 (V): ----- -0.358 ----- ----- ----- 0.157 RESID 11 (V): ----- -0.228 ----- ----- ----- 0.199 RESID 12 (L): ----- -0.347 ----- ----- ----- -0.190 RESID 13 (V): ----- -0.234 ----- ----- ----- -0.222 RESID 14 (G): ----- ----- ----- ----- ----- 0.783 RESID 15 (K): ----- 0.162 ----- ----- ----- -0.116 RESID 16 (A): ----- 0.069 ----- ----- ----- -0.032 RESID 17 (W): ----- -0.047 ----- ----- ----- -0.508 RESID 18 (E): ----- -0.181 ----- ----- ----- -0.710 RESID 19 (I): ----- 0.153 ----- ----- ----- -0.365 RESID 20 (R): ----- 0.134 ----- ----- ----- -0.364 RESID 21 (A): ----- -0.002 ----- ----- ----- 0.031 RESID 22 (K): ----- 0.021 ----- ----- ----- 0.205 RESID 23 (L): ----- 0.152 ----- ----- ----- -0.500 RESID 24 (K): ----- 0.094 ----- ----- ----- 0.241 RESID 25 (E): ----- 0.024 ----- ----- ----- 0.740 RESID 26 (Y): ----- -0.056 ----- ----- ----- -0.413 RESID 27 (G): ----- ----- ----- ----- ----- 0.255 RESID 28 (R): ----- 0.380 ----- ----- ----- 0.315 RESID 29 (T): ----- -0.121 ----- ----- ----- -0.071 RESID 30 (F): ----- -0.150 ----- ----- ----- -0.828 RESID 31 (Q): ----- 0.015 ----- ----- ----- 0.121 RESID 32 (Y): ----- 0.263 ----- ----- ----- -0.409 RESID 33 (V): ----- -0.334 ----- ----- ----- -0.444 RESID 34 (K): ----- -0.189 ----- ----- ----- 0.456 RESID 35 (D): ----- -0.018 ----- ----- ----- 0.087 RESID 36 (W): ----- -0.300 ----- ----- ----- -0.470 RESID 37 (I): ----- -0.134 ----- ----- ----- -0.929 RESID 38 (S): ----- 0.116 ----- ----- ----- -0.164 RESID 39 (K): ----- -0.120 ----- ----- ----- -0.131 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 39 Average Difference: 0.063 +/- 0.175 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: 37 Average Difference: 0.031 +/- 0.457 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.629 -0.135 RESID 2 (K): H 7.980 7.980 8.294 -0.314 RESID 3 (V): HA 4.069 4.069 4.025 0.044 RESID 3 (V): H 8.270 8.270 7.699 0.571 RESID 4 (H): HA 4.690 4.690 4.571 0.119 RESID 4 (H): H 8.622 8.622 8.947 -0.325 RESID 5 (R): HA 4.319 4.319 4.273 0.046 RESID 5 (R): H 8.451 8.451 8.202 0.249 RESID 6 (M): HA 4.741 4.741 4.839 -0.098 RESID 6 (M): H 8.506 8.506 7.984 0.522 RESID 7 (P): HA 4.401 4.401 4.467 -0.066 RESID 8 (K): HA 4.233 4.233 4.118 0.115 RESID 8 (K): H 8.396 8.396 7.816 0.580 RESID 9 (G): H 8.417 8.417 8.634 -0.217 RESID 10 (V): HA 4.123 4.123 4.521 -0.398 RESID 10 (V): H 7.860 7.860 7.309 0.551 RESID 11 (V): HA 4.086 4.086 4.336 -0.250 RESID 11 (V): H 8.273 8.273 8.309 -0.036 RESID 12 (L): HA 4.385 4.385 4.656 -0.271 RESID 12 (L): H 8.341 8.341 7.623 0.718 RESID 13 (V): HA 4.149 4.149 3.946 0.203 RESID 13 (V): H 8.102 8.102 8.581 -0.479 RESID 14 (G): H 8.418 8.418 8.306 0.112 RESID 15 (K): HA 4.169 4.169 4.265 -0.096 RESID 15 (K): H 8.308 8.308 8.535 -0.227 RESID 16 (A): HA 4.131 4.131 4.141 -0.010 RESID 16 (A): H 8.374 8.374 8.441 -0.067 RESID 17 (W): HA 4.490 4.490 4.370 0.120 RESID 17 (W): H 7.811 7.811 7.620 0.191 RESID 18 (E): HA 4.046 4.046 4.111 -0.065 RESID 18 (E): H 7.810 7.810 7.767 0.043 RESID 19 (I): HA 3.935 3.935 3.679 0.256 RESID 19 (I): H 7.907 7.907 7.994 -0.087 RESID 20 (R): HA 4.135 4.135 4.001 0.134 RESID 20 (R): H 8.041 8.041 7.737 0.304 RESID 21 (A): HA 4.149 4.149 4.195 -0.046 RESID 21 (A): H 8.045 8.045 8.211 -0.166 RESID 22 (K): HA 4.167 4.167 4.124 0.043 RESID 22 (K): H 8.114 8.114 7.816 0.299 RESID 23 (L): HA 4.239 4.239 4.144 0.095 RESID 23 (L): H 8.005 8.005 8.378 -0.373 RESID 24 (K): HA 4.198 4.198 4.157 0.041 RESID 24 (K): H 8.010 8.010 8.111 -0.101 RESID 25 (E): HA 4.181 4.181 4.115 0.066 RESID 25 (E): H 8.104 8.104 7.860 0.244 RESID 26 (Y): HA 4.506 4.506 4.389 0.117 RESID 26 (Y): H 8.086 8.086 8.648 -0.562 RESID 27 (G): H 8.264 8.264 7.820 0.444 RESID 28 (R): HA 4.336 4.336 3.664 0.672 RESID 28 (R): H 8.080 8.080 8.329 -0.249 RESID 29 (T): HA 4.265 4.265 4.164 0.101 RESID 29 (T): H 8.053 8.053 8.274 -0.221 RESID 30 (F): HA 4.491 4.491 4.750 -0.259 RESID 30 (F): H 8.154 8.154 7.221 0.933 RESID 31 (Q): HA 4.181 4.181 4.336 -0.155 RESID 31 (Q): H 8.157 8.157 8.497 -0.340 RESID 32 (Y): HA 4.529 4.529 4.347 0.182 RESID 32 (Y): H 8.146 8.146 8.173 -0.027 RESID 33 (V): HA 3.949 3.949 4.285 -0.336 RESID 33 (V): H 7.885 7.885 8.519 -0.634 RESID 34 (K): HA 4.104 4.104 4.261 -0.157 RESID 34 (K): H 8.189 8.189 7.581 0.608 RESID 35 (D): HA 4.528 4.528 4.626 -0.098 RESID 35 (D): H 8.168 8.168 8.117 0.051 RESID 36 (W): HA 4.591 4.591 4.815 -0.224 RESID 36 (W): H 7.922 7.922 8.027 -0.105 RESID 37 (I): HA 4.051 4.051 4.214 -0.163 RESID 37 (I): H 7.779 7.779 8.098 -0.319 RESID 38 (S): HA 4.315 4.315 4.452 -0.137 RESID 38 (S): H 8.130 8.130 8.104 0.026 RESID 39 (K): HA 4.563 4.563 4.656 -0.093 RESID 39 (K): H 8.151 8.151 8.438 -0.287 N HA C CA CB H RESID 3 (V): ----- 0.044 ----- ----- ----- 0.571 RESID 4 (H): ----- 0.119 ----- ----- ----- -0.325 RESID 5 (R): ----- 0.046 ----- ----- ----- 0.249 RESID 6 (M): ----- -0.098 ----- ----- ----- 0.522 RESID 7 (P): ----- -0.066 ----- ----- ----- ----- RESID 8 (K): ----- 0.115 ----- ----- ----- 0.580 RESID 9 (G): ----- ----- ----- ----- ----- -0.217 RESID 10 (V): ----- -0.398 ----- ----- ----- 0.551 RESID 11 (V): ----- -0.250 ----- ----- ----- -0.036 RESID 12 (L): ----- -0.271 ----- ----- ----- 0.718 RESID 13 (V): ----- 0.203 ----- ----- ----- -0.479 RESID 14 (G): ----- ----- ----- ----- ----- 0.112 RESID 15 (K): ----- -0.096 ----- ----- ----- -0.227 RESID 16 (A): ----- -0.010 ----- ----- ----- -0.067 RESID 17 (W): ----- 0.120 ----- ----- ----- 0.191 RESID 18 (E): ----- -0.065 ----- ----- ----- 0.043 RESID 19 (I): ----- 0.256 ----- ----- ----- -0.087 RESID 20 (R): ----- 0.134 ----- ----- ----- 0.304 RESID 21 (A): ----- -0.046 ----- ----- ----- -0.166 RESID 22 (K): ----- 0.043 ----- ----- ----- 0.299 RESID 23 (L): ----- 0.095 ----- ----- ----- -0.373 RESID 24 (K): ----- 0.041 ----- ----- ----- -0.101 RESID 25 (E): ----- 0.066 ----- ----- ----- 0.244 RESID 26 (Y): ----- 0.117 ----- ----- ----- -0.562 RESID 27 (G): ----- ----- ----- ----- ----- 0.444 RESID 28 (R): ----- 0.672 ----- ----- ----- -0.249 RESID 29 (T): ----- 0.101 ----- ----- ----- -0.221 RESID 30 (F): ----- -0.259 ----- ----- ----- 0.933 RESID 31 (Q): ----- -0.155 ----- ----- ----- -0.340 RESID 32 (Y): ----- 0.182 ----- ----- ----- -0.027 RESID 33 (V): ----- -0.336 ----- ----- ----- -0.634 RESID 34 (K): ----- -0.157 ----- ----- ----- 0.608 RESID 35 (D): ----- -0.098 ----- ----- ----- 0.051 RESID 36 (W): ----- -0.224 ----- ----- ----- -0.105 RESID 37 (I): ----- -0.163 ----- ----- ----- -0.319 RESID 38 (S): ----- -0.137 ----- ----- ----- 0.026 RESID 39 (K): ----- -0.093 ----- ----- ----- -0.287 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 39 Average Difference: 0.037 +/- 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: 0.382 ppm Count: 37 Average Difference: -0.035 +/- 0.386 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.800 -0.306 RESID 2 (K): H 7.980 7.980 7.869 0.111 RESID 3 (V): HA 4.069 4.069 4.155 -0.086 RESID 3 (V): H 8.270 8.270 8.212 0.058 RESID 4 (H): HA 4.690 4.690 4.720 -0.030 RESID 4 (H): H 8.622 8.622 8.251 0.371 RESID 5 (R): HA 4.319 4.319 4.164 0.155 RESID 5 (R): H 8.451 8.451 8.718 -0.267 RESID 6 (M): HA 4.741 4.741 4.884 -0.143 RESID 6 (M): H 8.506 8.506 8.017 0.489 RESID 7 (P): HA 4.401 4.401 4.477 -0.076 RESID 8 (K): HA 4.233 4.233 4.558 -0.325 RESID 8 (K): H 8.396 8.396 7.882 0.514 RESID 9 (G): H 8.417 8.417 8.613 -0.196 RESID 10 (V): HA 4.123 4.123 4.321 -0.198 RESID 10 (V): H 7.860 7.860 8.260 -0.400 RESID 11 (V): HA 4.086 4.086 4.124 -0.038 RESID 11 (V): H 8.273 8.273 7.061 1.212 RESID 12 (L): HA 4.385 4.385 4.207 0.178 RESID 12 (L): H 8.341 8.341 8.082 0.259 RESID 13 (V): HA 4.149 4.149 4.403 -0.254 RESID 13 (V): H 8.102 8.102 7.640 0.462 RESID 14 (G): H 8.418 8.418 7.644 0.774 RESID 15 (K): HA 4.169 4.169 4.061 0.108 RESID 15 (K): H 8.308 8.308 8.741 -0.433 RESID 16 (A): HA 4.131 4.131 4.162 -0.031 RESID 16 (A): H 8.374 8.374 8.349 0.025 RESID 17 (W): HA 4.490 4.490 4.323 0.167 RESID 17 (W): H 7.811 7.811 8.049 -0.238 RESID 18 (E): HA 4.046 4.046 4.130 -0.084 RESID 18 (E): H 7.810 7.810 7.714 0.096 RESID 19 (I): HA 3.935 3.935 3.762 0.173 RESID 19 (I): H 7.907 7.907 8.686 -0.779 RESID 20 (R): HA 4.135 4.135 4.032 0.103 RESID 20 (R): H 8.041 8.041 7.970 0.071 RESID 21 (A): HA 4.149 4.149 4.141 0.008 RESID 21 (A): H 8.045 8.045 7.882 0.163 RESID 22 (K): HA 4.167 4.167 4.097 0.070 RESID 22 (K): H 8.114 8.114 8.029 0.085 RESID 23 (L): HA 4.239 4.239 4.055 0.184 RESID 23 (L): H 8.005 8.005 8.232 -0.227 RESID 24 (K): HA 4.198 4.198 4.062 0.136 RESID 24 (K): H 8.010 8.010 8.085 -0.075 RESID 25 (E): HA 4.181 4.181 4.062 0.119 RESID 25 (E): H 8.104 8.104 7.513 0.591 RESID 26 (Y): HA 4.506 4.506 4.444 0.062 RESID 26 (Y): H 8.086 8.086 7.785 0.301 RESID 27 (G): H 8.264 8.264 8.434 -0.170 RESID 28 (R): HA 4.336 4.336 4.281 0.055 RESID 28 (R): H 8.080 8.080 7.757 0.323 RESID 29 (T): HA 4.265 4.265 4.414 -0.149 RESID 29 (T): H 8.053 8.053 8.162 -0.109 RESID 30 (F): HA 4.491 4.491 4.283 0.208 RESID 30 (F): H 8.154 8.154 8.242 -0.088 RESID 31 (Q): HA 4.181 4.181 3.878 0.303 RESID 31 (Q): H 8.157 8.157 8.792 -0.635 RESID 32 (Y): HA 4.529 4.529 4.291 0.238 RESID 32 (Y): H 8.146 8.146 7.804 0.342 RESID 33 (V): HA 3.949 3.949 3.596 0.353 RESID 33 (V): H 7.885 7.885 7.835 0.050 RESID 34 (K): HA 4.104 4.104 4.030 0.074 RESID 34 (K): H 8.189 8.189 8.233 -0.044 RESID 35 (D): HA 4.528 4.528 4.543 -0.015 RESID 35 (D): H 8.168 8.168 7.849 0.319 RESID 36 (W): HA 4.591 4.591 4.634 -0.043 RESID 36 (W): H 7.922 7.922 7.569 0.353 RESID 37 (I): HA 4.051 4.051 4.470 -0.419 RESID 37 (I): H 7.779 7.779 8.076 -0.297 RESID 38 (S): HA 4.315 4.315 4.482 -0.167 RESID 38 (S): H 8.130 8.130 7.958 0.172 RESID 39 (K): HA 4.563 4.563 4.603 -0.040 RESID 39 (K): H 8.151 8.151 7.807 0.344 N HA C CA CB H RESID 3 (V): ----- -0.086 ----- ----- ----- 0.058 RESID 4 (H): ----- -0.030 ----- ----- ----- 0.371 RESID 5 (R): ----- 0.155 ----- ----- ----- -0.267 RESID 6 (M): ----- -0.143 ----- ----- ----- 0.489 RESID 7 (P): ----- -0.076 ----- ----- ----- ----- RESID 8 (K): ----- -0.325 ----- ----- ----- 0.514 RESID 9 (G): ----- ----- ----- ----- ----- -0.196 RESID 10 (V): ----- -0.198 ----- ----- ----- -0.400 RESID 11 (V): ----- -0.038 ----- ----- ----- 1.212 RESID 12 (L): ----- 0.178 ----- ----- ----- 0.259 RESID 13 (V): ----- -0.254 ----- ----- ----- 0.462 RESID 14 (G): ----- ----- ----- ----- ----- 0.774 RESID 15 (K): ----- 0.108 ----- ----- ----- -0.433 RESID 16 (A): ----- -0.031 ----- ----- ----- 0.025 RESID 17 (W): ----- 0.167 ----- ----- ----- -0.238 RESID 18 (E): ----- -0.084 ----- ----- ----- 0.096 RESID 19 (I): ----- 0.173 ----- ----- ----- -0.779 RESID 20 (R): ----- 0.103 ----- ----- ----- 0.071 RESID 21 (A): ----- 0.008 ----- ----- ----- 0.163 RESID 22 (K): ----- 0.070 ----- ----- ----- 0.085 RESID 23 (L): ----- 0.184 ----- ----- ----- -0.227 RESID 24 (K): ----- 0.136 ----- ----- ----- -0.075 RESID 25 (E): ----- 0.119 ----- ----- ----- 0.591 RESID 26 (Y): ----- 0.062 ----- ----- ----- 0.301 RESID 27 (G): ----- ----- ----- ----- ----- -0.170 RESID 28 (R): ----- 0.055 ----- ----- ----- 0.323 RESID 29 (T): ----- -0.149 ----- ----- ----- -0.109 RESID 30 (F): ----- 0.208 ----- ----- ----- -0.088 RESID 31 (Q): ----- 0.303 ----- ----- ----- -0.635 RESID 32 (Y): ----- 0.238 ----- ----- ----- 0.342 RESID 33 (V): ----- 0.353 ----- ----- ----- 0.050 RESID 34 (K): ----- 0.074 ----- ----- ----- -0.044 RESID 35 (D): ----- -0.015 ----- ----- ----- 0.319 RESID 36 (W): ----- -0.043 ----- ----- ----- 0.353 RESID 37 (I): ----- -0.419 ----- ----- ----- -0.297 RESID 38 (S): ----- -0.167 ----- ----- ----- 0.172 RESID 39 (K): ----- -0.040 ----- ----- ----- 0.344 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 39 Average Difference: 0.018 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 37 Average Difference: -0.095 +/- 0.390 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.618 -0.124 RESID 2 (K): H 7.980 7.980 8.582 -0.602 RESID 3 (V): HA 4.069 4.069 4.368 -0.299 RESID 3 (V): H 8.270 8.270 8.304 -0.034 RESID 4 (H): HA 4.690 4.690 4.804 -0.114 RESID 4 (H): H 8.622 8.622 8.777 -0.155 RESID 5 (R): HA 4.319 4.319 4.487 -0.168 RESID 5 (R): H 8.451 8.451 8.051 0.400 RESID 6 (M): HA 4.741 4.741 4.825 -0.084 RESID 6 (M): H 8.506 8.506 8.072 0.434 RESID 7 (P): HA 4.401 4.401 4.691 -0.290 RESID 8 (K): HA 4.233 4.233 4.412 -0.179 RESID 8 (K): H 8.396 8.396 8.617 -0.221 RESID 9 (G): H 8.417 8.417 7.967 0.450 RESID 10 (V): HA 4.123 4.123 4.200 -0.077 RESID 10 (V): H 7.860 7.860 8.090 -0.230 RESID 11 (V): HA 4.086 4.086 4.332 -0.246 RESID 11 (V): H 8.273 8.273 7.939 0.334 RESID 12 (L): HA 4.385 4.385 4.035 0.350 RESID 12 (L): H 8.341 8.341 7.799 0.542 RESID 13 (V): HA 4.149 4.149 4.360 -0.211 RESID 13 (V): H 8.102 8.102 8.730 -0.628 RESID 14 (G): H 8.418 8.418 8.279 0.139 RESID 15 (K): HA 4.169 4.169 4.229 -0.060 RESID 15 (K): H 8.308 8.308 8.560 -0.252 RESID 16 (A): HA 4.131 4.131 4.193 -0.062 RESID 16 (A): H 8.374 8.374 8.014 0.360 RESID 17 (W): HA 4.490 4.490 4.317 0.173 RESID 17 (W): H 7.811 7.811 7.754 0.057 RESID 18 (E): HA 4.046 4.046 3.974 0.072 RESID 18 (E): H 7.810 7.810 7.697 0.113 RESID 19 (I): HA 3.935 3.935 3.762 0.173 RESID 19 (I): H 7.907 7.907 7.935 -0.028 RESID 20 (R): HA 4.135 4.135 3.889 0.246 RESID 20 (R): H 8.041 8.041 7.837 0.204 RESID 21 (A): HA 4.149 4.149 3.929 0.220 RESID 21 (A): H 8.045 8.045 7.477 0.568 RESID 22 (K): HA 4.167 4.167 4.078 0.089 RESID 22 (K): H 8.114 8.114 8.009 0.105 RESID 23 (L): HA 4.239 4.239 4.043 0.196 RESID 23 (L): H 8.005 8.005 8.307 -0.302 RESID 24 (K): HA 4.198 4.198 4.187 0.011 RESID 24 (K): H 8.010 8.010 7.604 0.406 RESID 25 (E): HA 4.181 4.181 4.131 0.050 RESID 25 (E): H 8.104 8.104 7.828 0.276 RESID 26 (Y): HA 4.506 4.506 4.432 0.074 RESID 26 (Y): H 8.086 8.086 8.303 -0.217 RESID 27 (G): H 8.264 8.264 7.908 0.356 RESID 28 (R): HA 4.336 4.336 4.133 0.203 RESID 28 (R): H 8.080 8.080 8.287 -0.207 RESID 29 (T): HA 4.265 4.265 4.165 0.100 RESID 29 (T): H 8.053 8.053 7.925 0.128 RESID 30 (F): HA 4.491 4.491 4.271 0.220 RESID 30 (F): H 8.154 8.154 8.538 -0.384 RESID 31 (Q): HA 4.181 4.181 4.246 -0.065 RESID 31 (Q): H 8.157 8.157 8.314 -0.157 RESID 32 (Y): HA 4.529 4.529 4.225 0.304 RESID 32 (Y): H 8.146 8.146 8.444 -0.298 RESID 33 (V): HA 3.949 3.949 4.082 -0.133 RESID 33 (V): H 7.885 7.885 7.887 -0.002 RESID 34 (K): HA 4.104 4.104 4.253 -0.149 RESID 34 (K): H 8.189 8.189 7.600 0.589 RESID 35 (D): HA 4.528 4.528 4.677 -0.149 RESID 35 (D): H 8.168 8.168 7.534 0.634 RESID 36 (W): HA 4.591 4.591 4.576 0.015 RESID 36 (W): H 7.922 7.922 7.746 0.176 RESID 37 (I): HA 4.051 4.051 3.626 0.425 RESID 37 (I): H 7.779 7.779 8.084 -0.305 RESID 38 (S): HA 4.315 4.315 4.486 -0.171 RESID 38 (S): H 8.130 8.130 8.495 -0.365 RESID 39 (K): HA 4.563 4.563 4.731 -0.168 RESID 39 (K): H 8.151 8.151 7.837 0.314 N HA C CA CB H RESID 3 (V): ----- -0.299 ----- ----- ----- -0.034 RESID 4 (H): ----- -0.114 ----- ----- ----- -0.155 RESID 5 (R): ----- -0.168 ----- ----- ----- 0.400 RESID 6 (M): ----- -0.084 ----- ----- ----- 0.434 RESID 7 (P): ----- -0.290 ----- ----- ----- ----- RESID 8 (K): ----- -0.179 ----- ----- ----- -0.221 RESID 9 (G): ----- ----- ----- ----- ----- 0.450 RESID 10 (V): ----- -0.077 ----- ----- ----- -0.230 RESID 11 (V): ----- -0.246 ----- ----- ----- 0.334 RESID 12 (L): ----- 0.350 ----- ----- ----- 0.542 RESID 13 (V): ----- -0.211 ----- ----- ----- -0.628 RESID 14 (G): ----- ----- ----- ----- ----- 0.139 RESID 15 (K): ----- -0.060 ----- ----- ----- -0.252 RESID 16 (A): ----- -0.062 ----- ----- ----- 0.360 RESID 17 (W): ----- 0.173 ----- ----- ----- 0.057 RESID 18 (E): ----- 0.072 ----- ----- ----- 0.113 RESID 19 (I): ----- 0.173 ----- ----- ----- -0.028 RESID 20 (R): ----- 0.246 ----- ----- ----- 0.204 RESID 21 (A): ----- 0.220 ----- ----- ----- 0.568 RESID 22 (K): ----- 0.089 ----- ----- ----- 0.105 RESID 23 (L): ----- 0.196 ----- ----- ----- -0.302 RESID 24 (K): ----- 0.011 ----- ----- ----- 0.406 RESID 25 (E): ----- 0.050 ----- ----- ----- 0.276 RESID 26 (Y): ----- 0.074 ----- ----- ----- -0.217 RESID 27 (G): ----- ----- ----- ----- ----- 0.356 RESID 28 (R): ----- 0.203 ----- ----- ----- -0.207 RESID 29 (T): ----- 0.100 ----- ----- ----- 0.128 RESID 30 (F): ----- 0.220 ----- ----- ----- -0.384 RESID 31 (Q): ----- -0.065 ----- ----- ----- -0.157 RESID 32 (Y): ----- 0.304 ----- ----- ----- -0.298 RESID 33 (V): ----- -0.133 ----- ----- ----- -0.002 RESID 34 (K): ----- -0.149 ----- ----- ----- 0.589 RESID 35 (D): ----- -0.149 ----- ----- ----- 0.634 RESID 36 (W): ----- 0.015 ----- ----- ----- 0.176 RESID 37 (I): ----- 0.425 ----- ----- ----- -0.305 RESID 38 (S): ----- -0.171 ----- ----- ----- -0.365 RESID 39 (K): ----- -0.168 ----- ----- ----- 0.314 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 39 Average Difference: 0.001 +/- 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: 0.344 ppm Count: 37 Average Difference: -0.059 +/- 0.343 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.161 0.333 RESID 2 (K): H 7.980 7.980 7.924 0.056 RESID 3 (V): HA 4.069 4.069 3.944 0.125 RESID 3 (V): H 8.270 8.270 7.589 0.681 RESID 4 (H): HA 4.690 4.690 4.642 0.048 RESID 4 (H): H 8.622 8.622 8.733 -0.111 RESID 5 (R): HA 4.319 4.319 4.012 0.307 RESID 5 (R): H 8.451 8.451 7.966 0.485 RESID 6 (M): HA 4.741 4.741 4.707 0.034 RESID 6 (M): H 8.506 8.506 7.709 0.797 RESID 7 (P): HA 4.401 4.401 4.606 -0.205 RESID 8 (K): HA 4.233 4.233 4.485 -0.252 RESID 8 (K): H 8.396 8.396 8.488 -0.092 RESID 9 (G): H 8.417 8.417 8.566 -0.149 RESID 10 (V): HA 4.123 4.123 4.218 -0.095 RESID 10 (V): H 7.860 7.860 8.127 -0.267 RESID 11 (V): HA 4.086 4.086 4.388 -0.302 RESID 11 (V): H 8.273 8.273 8.170 0.103 RESID 12 (L): HA 4.385 4.385 4.379 0.006 RESID 12 (L): H 8.341 8.341 7.479 0.862 RESID 13 (V): HA 4.149 4.149 3.944 0.205 RESID 13 (V): H 8.102 8.102 8.488 -0.386 RESID 14 (G): H 8.418 8.418 8.699 -0.281 RESID 15 (K): HA 4.169 4.169 4.882 -0.713 RESID 15 (K): H 8.308 8.308 8.397 -0.089 RESID 16 (A): HA 4.131 4.131 4.052 0.079 RESID 16 (A): H 8.374 8.374 8.308 0.066 RESID 17 (W): HA 4.490 4.490 4.429 0.061 RESID 17 (W): H 7.811 7.811 8.272 -0.461 RESID 18 (E): HA 4.046 4.046 4.195 -0.149 RESID 18 (E): H 7.810 7.810 7.494 0.316 RESID 19 (I): HA 3.935 3.935 3.804 0.131 RESID 19 (I): H 7.907 7.907 8.059 -0.152 RESID 20 (R): HA 4.135 4.135 4.048 0.087 RESID 20 (R): H 8.041 8.041 7.999 0.042 RESID 21 (A): HA 4.149 4.149 4.179 -0.030 RESID 21 (A): H 8.045 8.045 7.767 0.278 RESID 22 (K): HA 4.167 4.167 4.096 0.071 RESID 22 (K): H 8.114 8.114 8.163 -0.049 RESID 23 (L): HA 4.239 4.239 4.120 0.119 RESID 23 (L): H 8.005 8.005 8.254 -0.249 RESID 24 (K): HA 4.198 4.198 3.978 0.220 RESID 24 (K): H 8.010 8.010 7.725 0.285 RESID 25 (E): HA 4.181 4.181 4.085 0.096 RESID 25 (E): H 8.104 8.104 7.741 0.363 RESID 26 (Y): HA 4.506 4.506 4.416 0.090 RESID 26 (Y): H 8.086 8.086 7.937 0.149 RESID 27 (G): H 8.264 8.264 8.414 -0.150 RESID 28 (R): HA 4.336 4.336 4.276 0.060 RESID 28 (R): H 8.080 8.080 7.529 0.551 RESID 29 (T): HA 4.265 4.265 4.453 -0.188 RESID 29 (T): H 8.053 8.053 8.209 -0.156 RESID 30 (F): HA 4.491 4.491 4.203 0.288 RESID 30 (F): H 8.154 8.154 8.187 -0.033 RESID 31 (Q): HA 4.181 4.181 4.594 -0.413 RESID 31 (Q): H 8.157 8.157 9.074 -0.917 RESID 32 (Y): HA 4.529 4.529 4.178 0.351 RESID 32 (Y): H 8.146 8.146 8.314 -0.168 RESID 33 (V): HA 3.949 3.949 3.924 0.025 RESID 33 (V): H 7.885 7.885 8.277 -0.392 RESID 34 (K): HA 4.104 4.104 4.150 -0.046 RESID 34 (K): H 8.189 8.189 7.975 0.214 RESID 35 (D): HA 4.528 4.528 4.503 0.025 RESID 35 (D): H 8.168 8.168 8.196 -0.028 RESID 36 (W): HA 4.591 4.591 4.747 -0.156 RESID 36 (W): H 7.922 7.922 8.221 -0.299 RESID 37 (I): HA 4.051 4.051 4.237 -0.186 RESID 37 (I): H 7.779 7.779 7.264 0.515 RESID 38 (S): HA 4.315 4.315 4.328 -0.013 RESID 38 (S): H 8.130 8.130 8.131 -0.001 RESID 39 (K): HA 4.563 4.563 4.181 0.382 RESID 39 (K): H 8.151 8.151 8.283 -0.132 N HA C CA CB H RESID 3 (V): ----- 0.125 ----- ----- ----- 0.681 RESID 4 (H): ----- 0.048 ----- ----- ----- -0.111 RESID 5 (R): ----- 0.307 ----- ----- ----- 0.485 RESID 6 (M): ----- 0.034 ----- ----- ----- 0.797 RESID 7 (P): ----- -0.205 ----- ----- ----- ----- RESID 8 (K): ----- -0.252 ----- ----- ----- -0.092 RESID 9 (G): ----- ----- ----- ----- ----- -0.149 RESID 10 (V): ----- -0.095 ----- ----- ----- -0.267 RESID 11 (V): ----- -0.302 ----- ----- ----- 0.103 RESID 12 (L): ----- 0.006 ----- ----- ----- 0.862 RESID 13 (V): ----- 0.205 ----- ----- ----- -0.386 RESID 14 (G): ----- ----- ----- ----- ----- -0.281 RESID 15 (K): ----- -0.713 ----- ----- ----- -0.089 RESID 16 (A): ----- 0.079 ----- ----- ----- 0.066 RESID 17 (W): ----- 0.061 ----- ----- ----- -0.461 RESID 18 (E): ----- -0.149 ----- ----- ----- 0.316 RESID 19 (I): ----- 0.131 ----- ----- ----- -0.152 RESID 20 (R): ----- 0.087 ----- ----- ----- 0.042 RESID 21 (A): ----- -0.030 ----- ----- ----- 0.278 RESID 22 (K): ----- 0.071 ----- ----- ----- -0.049 RESID 23 (L): ----- 0.119 ----- ----- ----- -0.249 RESID 24 (K): ----- 0.220 ----- ----- ----- 0.285 RESID 25 (E): ----- 0.096 ----- ----- ----- 0.363 RESID 26 (Y): ----- 0.090 ----- ----- ----- 0.149 RESID 27 (G): ----- ----- ----- ----- ----- -0.150 RESID 28 (R): ----- 0.060 ----- ----- ----- 0.551 RESID 29 (T): ----- -0.188 ----- ----- ----- -0.156 RESID 30 (F): ----- 0.288 ----- ----- ----- -0.033 RESID 31 (Q): ----- -0.413 ----- ----- ----- -0.917 RESID 32 (Y): ----- 0.351 ----- ----- ----- -0.168 RESID 33 (V): ----- 0.025 ----- ----- ----- -0.392 RESID 34 (K): ----- -0.046 ----- ----- ----- 0.214 RESID 35 (D): ----- 0.025 ----- ----- ----- -0.028 RESID 36 (W): ----- -0.156 ----- ----- ----- -0.299 RESID 37 (I): ----- -0.186 ----- ----- ----- 0.515 RESID 38 (S): ----- -0.013 ----- ----- ----- -0.001 RESID 39 (K): ----- 0.382 ----- ----- ----- -0.132 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 39 Average Difference: 0.001 +/- 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: 0.366 ppm Count: 37 Average Difference: -0.032 +/- 0.369 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.794 -0.300 RESID 2 (K): H 7.980 7.980 8.113 -0.133 RESID 3 (V): HA 4.069 4.069 4.538 -0.469 RESID 3 (V): H 8.270 8.270 8.557 -0.287 RESID 4 (H): HA 4.690 4.690 4.619 0.071 RESID 4 (H): H 8.622 8.622 8.757 -0.135 RESID 5 (R): HA 4.319 4.319 4.028 0.291 RESID 5 (R): H 8.451 8.451 8.053 0.398 RESID 6 (M): HA 4.741 4.741 4.290 0.452 RESID 6 (M): H 8.506 8.506 8.271 0.235 RESID 7 (P): HA 4.401 4.401 4.551 -0.150 RESID 8 (K): HA 4.233 4.233 4.605 -0.372 RESID 8 (K): H 8.396 8.396 8.113 0.283 RESID 9 (G): H 8.417 8.417 8.329 0.088 RESID 10 (V): HA 4.123 4.123 4.196 -0.073 RESID 10 (V): H 7.860 7.860 8.171 -0.311 RESID 11 (V): HA 4.086 4.086 4.364 -0.278 RESID 11 (V): H 8.273 8.273 8.308 -0.035 RESID 12 (L): HA 4.385 4.385 4.428 -0.043 RESID 12 (L): H 8.341 8.341 7.621 0.720 RESID 13 (V): HA 4.149 4.149 4.228 -0.079 RESID 13 (V): H 8.102 8.102 8.398 -0.296 RESID 14 (G): H 8.418 8.418 7.921 0.497 RESID 15 (K): HA 4.169 4.169 3.954 0.215 RESID 15 (K): H 8.308 8.308 8.403 -0.095 RESID 16 (A): HA 4.131 4.131 4.216 -0.085 RESID 16 (A): H 8.374 8.374 8.479 -0.105 RESID 17 (W): HA 4.490 4.490 4.474 0.016 RESID 17 (W): H 7.811 7.811 8.280 -0.469 RESID 18 (E): HA 4.046 4.046 3.949 0.097 RESID 18 (E): H 7.810 7.810 7.589 0.221 RESID 19 (I): HA 3.935 3.935 3.778 0.157 RESID 19 (I): H 7.907 7.907 7.907 0.000 RESID 20 (R): HA 4.135 4.135 4.036 0.099 RESID 20 (R): H 8.041 8.041 7.583 0.458 RESID 21 (A): HA 4.149 4.149 3.920 0.229 RESID 21 (A): H 8.045 8.045 7.552 0.493 RESID 22 (K): HA 4.167 4.167 4.101 0.066 RESID 22 (K): H 8.114 8.114 7.697 0.417 RESID 23 (L): HA 4.239 4.239 4.262 -0.023 RESID 23 (L): H 8.005 8.005 7.855 0.150 RESID 24 (K): HA 4.198 4.198 4.190 0.008 RESID 24 (K): H 8.010 8.010 7.765 0.245 RESID 25 (E): HA 4.181 4.181 4.138 0.043 RESID 25 (E): H 8.104 8.104 7.910 0.194 RESID 26 (Y): HA 4.506 4.506 4.439 0.067 RESID 26 (Y): H 8.086 8.086 7.646 0.440 RESID 27 (G): H 8.264 8.264 7.699 0.565 RESID 28 (R): HA 4.336 4.336 4.449 -0.113 RESID 28 (R): H 8.080 8.080 7.490 0.590 RESID 29 (T): HA 4.265 4.265 4.449 -0.184 RESID 29 (T): H 8.053 8.053 8.420 -0.367 RESID 30 (F): HA 4.491 4.491 4.866 -0.375 RESID 30 (F): H 8.154 8.154 7.275 0.879 RESID 31 (Q): HA 4.181 4.181 3.938 0.243 RESID 31 (Q): H 8.157 8.157 8.861 -0.704 RESID 32 (Y): HA 4.529 4.529 4.137 0.392 RESID 32 (Y): H 8.146 8.146 8.622 -0.476 RESID 33 (V): HA 3.949 3.949 4.120 -0.171 RESID 33 (V): H 7.885 7.885 8.179 -0.294 RESID 34 (K): HA 4.104 4.104 4.286 -0.182 RESID 34 (K): H 8.189 8.189 7.329 0.860 RESID 35 (D): HA 4.528 4.528 4.511 0.017 RESID 35 (D): H 8.168 8.168 8.138 0.030 RESID 36 (W): HA 4.591 4.591 4.737 -0.146 RESID 36 (W): H 7.922 7.922 7.625 0.297 RESID 37 (I): HA 4.051 4.051 3.968 0.083 RESID 37 (I): H 7.779 7.779 7.916 -0.137 RESID 38 (S): HA 4.315 4.315 3.937 0.378 RESID 38 (S): H 8.130 8.130 8.248 -0.118 RESID 39 (K): HA 4.563 4.563 4.165 0.398 RESID 39 (K): H 8.151 8.151 8.284 -0.133 N HA C CA CB H RESID 3 (V): ----- -0.469 ----- ----- ----- -0.287 RESID 4 (H): ----- 0.071 ----- ----- ----- -0.135 RESID 5 (R): ----- 0.291 ----- ----- ----- 0.398 RESID 6 (M): ----- 0.452 ----- ----- ----- 0.235 RESID 7 (P): ----- -0.150 ----- ----- ----- ----- RESID 8 (K): ----- -0.372 ----- ----- ----- 0.283 RESID 9 (G): ----- ----- ----- ----- ----- 0.088 RESID 10 (V): ----- -0.073 ----- ----- ----- -0.311 RESID 11 (V): ----- -0.278 ----- ----- ----- -0.035 RESID 12 (L): ----- -0.043 ----- ----- ----- 0.720 RESID 13 (V): ----- -0.079 ----- ----- ----- -0.296 RESID 14 (G): ----- ----- ----- ----- ----- 0.497 RESID 15 (K): ----- 0.215 ----- ----- ----- -0.095 RESID 16 (A): ----- -0.085 ----- ----- ----- -0.105 RESID 17 (W): ----- 0.016 ----- ----- ----- -0.469 RESID 18 (E): ----- 0.097 ----- ----- ----- 0.221 RESID 19 (I): ----- 0.157 ----- ----- ----- 0.000 RESID 20 (R): ----- 0.099 ----- ----- ----- 0.458 RESID 21 (A): ----- 0.229 ----- ----- ----- 0.493 RESID 22 (K): ----- 0.066 ----- ----- ----- 0.417 RESID 23 (L): ----- -0.023 ----- ----- ----- 0.150 RESID 24 (K): ----- 0.008 ----- ----- ----- 0.245 RESID 25 (E): ----- 0.043 ----- ----- ----- 0.194 RESID 26 (Y): ----- 0.067 ----- ----- ----- 0.440 RESID 27 (G): ----- ----- ----- ----- ----- 0.565 RESID 28 (R): ----- -0.113 ----- ----- ----- 0.590 RESID 29 (T): ----- -0.184 ----- ----- ----- -0.367 RESID 30 (F): ----- -0.375 ----- ----- ----- 0.879 RESID 31 (Q): ----- 0.243 ----- ----- ----- -0.704 RESID 32 (Y): ----- 0.392 ----- ----- ----- -0.476 RESID 33 (V): ----- -0.171 ----- ----- ----- -0.294 RESID 34 (K): ----- -0.182 ----- ----- ----- 0.860 RESID 35 (D): ----- 0.017 ----- ----- ----- 0.030 RESID 36 (W): ----- -0.146 ----- ----- ----- 0.297 RESID 37 (I): ----- 0.083 ----- ----- ----- -0.137 RESID 38 (S): ----- 0.378 ----- ----- ----- -0.118 RESID 39 (K): ----- 0.398 ----- ----- ----- -0.133 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 39 Average Difference: 0.009 +/- 0.232 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: 0.398 ppm Count: 37 Average Difference: -0.107 +/- 0.389 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 5.175 -0.681 RESID 2 (K): H 7.980 7.980 8.169 -0.189 RESID 3 (V): HA 4.069 4.069 4.220 -0.151 RESID 3 (V): H 8.270 8.270 8.668 -0.398 RESID 4 (H): HA 4.690 4.690 4.958 -0.268 RESID 4 (H): H 8.622 8.622 8.454 0.168 RESID 5 (R): HA 4.319 4.319 4.230 0.089 RESID 5 (R): H 8.451 8.451 8.738 -0.287 RESID 6 (M): HA 4.741 4.741 4.818 -0.077 RESID 6 (M): H 8.506 8.506 7.949 0.557 RESID 7 (P): HA 4.401 4.401 4.736 -0.335 RESID 8 (K): HA 4.233 4.233 4.075 0.158 RESID 8 (K): H 8.396 8.396 8.131 0.265 RESID 9 (G): H 8.417 8.417 8.206 0.211 RESID 10 (V): HA 4.123 4.123 4.465 -0.342 RESID 10 (V): H 7.860 7.860 8.265 -0.405 RESID 11 (V): HA 4.086 4.086 4.390 -0.304 RESID 11 (V): H 8.273 8.273 8.201 0.072 RESID 12 (L): HA 4.385 4.385 4.374 0.011 RESID 12 (L): H 8.341 8.341 8.099 0.242 RESID 13 (V): HA 4.149 4.149 4.380 -0.231 RESID 13 (V): H 8.102 8.102 8.428 -0.326 RESID 14 (G): H 8.418 8.418 7.743 0.675 RESID 15 (K): HA 4.169 4.169 4.127 0.042 RESID 15 (K): H 8.308 8.308 8.694 -0.386 RESID 16 (A): HA 4.131 4.131 4.096 0.035 RESID 16 (A): H 8.374 8.374 8.465 -0.091 RESID 17 (W): HA 4.490 4.490 4.407 0.083 RESID 17 (W): H 7.811 7.811 8.455 -0.644 RESID 18 (E): HA 4.046 4.046 4.084 -0.038 RESID 18 (E): H 7.810 7.810 8.509 -0.699 RESID 19 (I): HA 3.935 3.935 3.838 0.097 RESID 19 (I): H 7.907 7.907 8.501 -0.594 RESID 20 (R): HA 4.135 4.135 3.955 0.180 RESID 20 (R): H 8.041 8.041 8.243 -0.202 RESID 21 (A): HA 4.149 4.149 3.899 0.250 RESID 21 (A): H 8.045 8.045 8.030 0.015 RESID 22 (K): HA 4.167 4.167 4.057 0.110 RESID 22 (K): H 8.114 8.114 7.507 0.607 RESID 23 (L): HA 4.239 4.239 4.102 0.137 RESID 23 (L): H 8.005 8.005 8.433 -0.428 RESID 24 (K): HA 4.198 4.198 4.149 0.049 RESID 24 (K): H 8.010 8.010 7.622 0.388 RESID 25 (E): HA 4.181 4.181 4.224 -0.043 RESID 25 (E): H 8.104 8.104 7.400 0.704 RESID 26 (Y): HA 4.506 4.506 4.448 0.058 RESID 26 (Y): H 8.086 8.086 8.435 -0.349 RESID 27 (G): H 8.264 8.264 7.965 0.299 RESID 28 (R): HA 4.336 4.336 4.643 -0.307 RESID 28 (R): H 8.080 8.080 7.845 0.235 RESID 29 (T): HA 4.265 4.265 4.157 0.108 RESID 29 (T): H 8.053 8.053 7.849 0.204 RESID 30 (F): HA 4.491 4.491 4.006 0.485 RESID 30 (F): H 8.154 8.154 8.653 -0.499 RESID 31 (Q): HA 4.181 4.181 4.016 0.165 RESID 31 (Q): H 8.157 8.157 8.363 -0.206 RESID 32 (Y): HA 4.529 4.529 4.231 0.298 RESID 32 (Y): H 8.146 8.146 8.347 -0.201 RESID 33 (V): HA 3.949 3.949 3.525 0.424 RESID 33 (V): H 7.885 7.885 6.879 1.006 RESID 34 (K): HA 4.104 4.104 4.089 0.015 RESID 34 (K): H 8.189 8.189 7.662 0.527 RESID 35 (D): HA 4.528 4.528 4.609 -0.081 RESID 35 (D): H 8.168 8.168 7.946 0.222 RESID 36 (W): HA 4.591 4.591 4.666 -0.075 RESID 36 (W): H 7.922 7.922 7.309 0.613 RESID 37 (I): HA 4.051 4.051 3.995 0.056 RESID 37 (I): H 7.779 7.779 8.692 -0.913 RESID 38 (S): HA 4.315 4.315 4.245 0.070 RESID 38 (S): H 8.130 8.130 8.032 0.098 RESID 39 (K): HA 4.563 4.563 4.124 0.439 RESID 39 (K): H 8.151 8.151 8.301 -0.150 N HA C CA CB H RESID 3 (V): ----- -0.151 ----- ----- ----- -0.398 RESID 4 (H): ----- -0.268 ----- ----- ----- 0.168 RESID 5 (R): ----- 0.089 ----- ----- ----- -0.287 RESID 6 (M): ----- -0.077 ----- ----- ----- 0.557 RESID 7 (P): ----- -0.335 ----- ----- ----- ----- RESID 8 (K): ----- 0.158 ----- ----- ----- 0.265 RESID 9 (G): ----- ----- ----- ----- ----- 0.211 RESID 10 (V): ----- -0.342 ----- ----- ----- -0.405 RESID 11 (V): ----- -0.304 ----- ----- ----- 0.072 RESID 12 (L): ----- 0.011 ----- ----- ----- 0.242 RESID 13 (V): ----- -0.231 ----- ----- ----- -0.326 RESID 14 (G): ----- ----- ----- ----- ----- 0.675 RESID 15 (K): ----- 0.042 ----- ----- ----- -0.386 RESID 16 (A): ----- 0.035 ----- ----- ----- -0.091 RESID 17 (W): ----- 0.083 ----- ----- ----- -0.644 RESID 18 (E): ----- -0.038 ----- ----- ----- -0.699 RESID 19 (I): ----- 0.097 ----- ----- ----- -0.594 RESID 20 (R): ----- 0.180 ----- ----- ----- -0.202 RESID 21 (A): ----- 0.250 ----- ----- ----- 0.015 RESID 22 (K): ----- 0.110 ----- ----- ----- 0.607 RESID 23 (L): ----- 0.137 ----- ----- ----- -0.428 RESID 24 (K): ----- 0.049 ----- ----- ----- 0.388 RESID 25 (E): ----- -0.043 ----- ----- ----- 0.704 RESID 26 (Y): ----- 0.058 ----- ----- ----- -0.349 RESID 27 (G): ----- ----- ----- ----- ----- 0.299 RESID 28 (R): ----- -0.307 ----- ----- ----- 0.235 RESID 29 (T): ----- 0.108 ----- ----- ----- 0.204 RESID 30 (F): ----- 0.485 ----- ----- ----- -0.499 RESID 31 (Q): ----- 0.165 ----- ----- ----- -0.206 RESID 32 (Y): ----- 0.298 ----- ----- ----- -0.201 RESID 33 (V): ----- 0.424 ----- ----- ----- 1.006 RESID 34 (K): ----- 0.015 ----- ----- ----- 0.527 RESID 35 (D): ----- -0.081 ----- ----- ----- 0.222 RESID 36 (W): ----- -0.075 ----- ----- ----- 0.613 RESID 37 (I): ----- 0.056 ----- ----- ----- -0.913 RESID 38 (S): ----- 0.070 ----- ----- ----- 0.098 RESID 39 (K): ----- 0.439 ----- ----- ----- -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: 0.254 ppm Count: 39 Average Difference: 0.025 +/- 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: 0.447 ppm Count: 37 Average Difference: -0.004 +/- 0.453 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.511 -0.017 RESID 2 (K): H 7.980 7.980 7.928 0.052 RESID 3 (V): HA 4.069 4.069 3.993 0.076 RESID 3 (V): H 8.270 8.270 8.004 0.266 RESID 4 (H): HA 4.690 4.690 4.439 0.251 RESID 4 (H): H 8.622 8.622 8.386 0.236 RESID 5 (R): HA 4.319 4.319 4.479 -0.160 RESID 5 (R): H 8.451 8.451 8.021 0.430 RESID 6 (M): HA 4.741 4.741 4.379 0.362 RESID 6 (M): H 8.506 8.506 8.530 -0.024 RESID 7 (P): HA 4.401 4.401 4.442 -0.041 RESID 8 (K): HA 4.233 4.233 4.349 -0.116 RESID 8 (K): H 8.396 8.396 8.207 0.189 RESID 9 (G): H 8.417 8.417 8.317 0.100 RESID 10 (V): HA 4.123 4.123 4.538 -0.415 RESID 10 (V): H 7.860 7.860 8.080 -0.220 RESID 11 (V): HA 4.086 4.086 4.355 -0.269 RESID 11 (V): H 8.273 8.273 8.257 0.016 RESID 12 (L): HA 4.385 4.385 4.790 -0.405 RESID 12 (L): H 8.341 8.341 8.379 -0.038 RESID 13 (V): HA 4.149 4.149 4.143 0.006 RESID 13 (V): H 8.102 8.102 8.415 -0.312 RESID 14 (G): H 8.418 8.418 8.111 0.307 RESID 15 (K): HA 4.169 4.169 4.113 0.056 RESID 15 (K): H 8.308 8.308 8.534 -0.226 RESID 16 (A): HA 4.131 4.131 4.196 -0.065 RESID 16 (A): H 8.374 8.374 8.534 -0.160 RESID 17 (W): HA 4.490 4.490 4.442 0.048 RESID 17 (W): H 7.811 7.811 8.509 -0.698 RESID 18 (E): HA 4.046 4.046 4.119 -0.073 RESID 18 (E): H 7.810 7.810 8.543 -0.733 RESID 19 (I): HA 3.935 3.935 3.736 0.199 RESID 19 (I): H 7.907 7.907 8.550 -0.643 RESID 20 (R): HA 4.135 4.135 4.088 0.047 RESID 20 (R): H 8.041 8.041 7.967 0.074 RESID 21 (A): HA 4.149 4.149 4.089 0.060 RESID 21 (A): H 8.045 8.045 8.324 -0.279 RESID 22 (K): HA 4.167 4.167 4.092 0.075 RESID 22 (K): H 8.114 8.114 7.918 0.196 RESID 23 (L): HA 4.239 4.239 4.052 0.187 RESID 23 (L): H 8.005 8.005 8.211 -0.206 RESID 24 (K): HA 4.198 4.198 3.831 0.367 RESID 24 (K): H 8.010 8.010 7.838 0.172 RESID 25 (E): HA 4.181 4.181 4.148 0.033 RESID 25 (E): H 8.104 8.104 7.730 0.374 RESID 26 (Y): HA 4.506 4.506 4.361 0.145 RESID 26 (Y): H 8.086 8.086 8.265 -0.179 RESID 27 (G): H 8.264 8.264 8.212 0.052 RESID 28 (R): HA 4.336 4.336 3.567 0.769 RESID 28 (R): H 8.080 8.080 8.429 -0.349 RESID 29 (T): HA 4.265 4.265 4.081 0.184 RESID 29 (T): H 8.053 8.053 7.499 0.554 RESID 30 (F): HA 4.491 4.491 4.185 0.306 RESID 30 (F): H 8.154 8.154 7.594 0.560 RESID 31 (Q): HA 4.181 4.181 3.926 0.255 RESID 31 (Q): H 8.157 8.157 8.278 -0.121 RESID 32 (Y): HA 4.529 4.529 4.312 0.217 RESID 32 (Y): H 8.146 8.146 8.502 -0.356 RESID 33 (V): HA 3.949 3.949 4.109 -0.160 RESID 33 (V): H 7.885 7.885 7.585 0.300 RESID 34 (K): HA 4.104 4.104 4.120 -0.016 RESID 34 (K): H 8.189 8.189 7.813 0.376 RESID 35 (D): HA 4.528 4.528 4.570 -0.042 RESID 35 (D): H 8.168 8.168 7.979 0.189 RESID 36 (W): HA 4.591 4.591 4.787 -0.196 RESID 36 (W): H 7.922 7.922 8.009 -0.087 RESID 37 (I): HA 4.051 4.051 4.440 -0.389 RESID 37 (I): H 7.779 7.779 7.739 0.040 RESID 38 (S): HA 4.315 4.315 3.802 0.513 RESID 38 (S): H 8.130 8.130 8.440 -0.310 RESID 39 (K): HA 4.563 4.563 4.516 0.047 RESID 39 (K): H 8.151 8.151 7.286 0.865 N HA C CA CB H RESID 3 (V): ----- 0.076 ----- ----- ----- 0.266 RESID 4 (H): ----- 0.251 ----- ----- ----- 0.236 RESID 5 (R): ----- -0.160 ----- ----- ----- 0.430 RESID 6 (M): ----- 0.362 ----- ----- ----- -0.024 RESID 7 (P): ----- -0.041 ----- ----- ----- ----- RESID 8 (K): ----- -0.116 ----- ----- ----- 0.189 RESID 9 (G): ----- ----- ----- ----- ----- 0.100 RESID 10 (V): ----- -0.415 ----- ----- ----- -0.220 RESID 11 (V): ----- -0.269 ----- ----- ----- 0.016 RESID 12 (L): ----- -0.405 ----- ----- ----- -0.038 RESID 13 (V): ----- 0.006 ----- ----- ----- -0.312 RESID 14 (G): ----- ----- ----- ----- ----- 0.307 RESID 15 (K): ----- 0.056 ----- ----- ----- -0.226 RESID 16 (A): ----- -0.065 ----- ----- ----- -0.160 RESID 17 (W): ----- 0.048 ----- ----- ----- -0.698 RESID 18 (E): ----- -0.073 ----- ----- ----- -0.733 RESID 19 (I): ----- 0.199 ----- ----- ----- -0.643 RESID 20 (R): ----- 0.047 ----- ----- ----- 0.074 RESID 21 (A): ----- 0.060 ----- ----- ----- -0.279 RESID 22 (K): ----- 0.075 ----- ----- ----- 0.196 RESID 23 (L): ----- 0.187 ----- ----- ----- -0.206 RESID 24 (K): ----- 0.367 ----- ----- ----- 0.172 RESID 25 (E): ----- 0.033 ----- ----- ----- 0.374 RESID 26 (Y): ----- 0.145 ----- ----- ----- -0.179 RESID 27 (G): ----- ----- ----- ----- ----- 0.052 RESID 28 (R): ----- 0.769 ----- ----- ----- -0.349 RESID 29 (T): ----- 0.184 ----- ----- ----- 0.554 RESID 30 (F): ----- 0.306 ----- ----- ----- 0.560 RESID 31 (Q): ----- 0.255 ----- ----- ----- -0.121 RESID 32 (Y): ----- 0.217 ----- ----- ----- -0.356 RESID 33 (V): ----- -0.160 ----- ----- ----- 0.300 RESID 34 (K): ----- -0.016 ----- ----- ----- 0.376 RESID 35 (D): ----- -0.042 ----- ----- ----- 0.189 RESID 36 (W): ----- -0.196 ----- ----- ----- -0.087 RESID 37 (I): ----- -0.389 ----- ----- ----- 0.040 RESID 38 (S): ----- 0.513 ----- ----- ----- -0.310 RESID 39 (K): ----- 0.047 ----- ----- ----- 0.865 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 39 Average Difference: -0.029 +/- 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: 0.348 ppm Count: 37 Average Difference: -0.011 +/- 0.353 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.275 0.219 RESID 2 (K): H 7.980 7.980 8.547 -0.567 RESID 3 (V): HA 4.069 4.069 3.924 0.145 RESID 3 (V): H 8.270 8.270 7.782 0.488 RESID 4 (H): HA 4.690 4.690 4.279 0.411 RESID 4 (H): H 8.622 8.622 8.390 0.232 RESID 5 (R): HA 4.319 4.319 4.539 -0.220 RESID 5 (R): H 8.451 8.451 7.782 0.669 RESID 6 (M): HA 4.741 4.741 4.899 -0.158 RESID 6 (M): H 8.506 8.506 8.488 0.018 RESID 7 (P): HA 4.401 4.401 4.572 -0.171 RESID 8 (K): HA 4.233 4.233 4.416 -0.183 RESID 8 (K): H 8.396 8.396 8.318 0.078 RESID 9 (G): H 8.417 8.417 8.606 -0.189 RESID 10 (V): HA 4.123 4.123 3.791 0.332 RESID 10 (V): H 7.860 7.860 8.006 -0.146 RESID 11 (V): HA 4.086 4.086 4.007 0.079 RESID 11 (V): H 8.273 8.273 7.452 0.821 RESID 12 (L): HA 4.385 4.385 4.077 0.308 RESID 12 (L): H 8.341 8.341 7.627 0.714 RESID 13 (V): HA 4.149 4.149 4.159 -0.010 RESID 13 (V): H 8.102 8.102 8.398 -0.296 RESID 14 (G): H 8.418 8.418 8.025 0.393 RESID 15 (K): HA 4.169 4.169 4.279 -0.110 RESID 15 (K): H 8.308 8.308 8.663 -0.355 RESID 16 (A): HA 4.131 4.131 4.207 -0.076 RESID 16 (A): H 8.374 8.374 8.394 -0.020 RESID 17 (W): HA 4.490 4.490 4.242 0.248 RESID 17 (W): H 7.811 7.811 7.796 0.015 RESID 18 (E): HA 4.046 4.046 3.720 0.326 RESID 18 (E): H 7.810 7.810 7.927 -0.117 RESID 19 (I): HA 3.935 3.935 3.606 0.329 RESID 19 (I): H 7.907 7.907 8.150 -0.243 RESID 20 (R): HA 4.135 4.135 3.916 0.219 RESID 20 (R): H 8.041 8.041 8.179 -0.138 RESID 21 (A): HA 4.149 4.149 3.953 0.196 RESID 21 (A): H 8.045 8.045 7.977 0.068 RESID 22 (K): HA 4.167 4.167 4.091 0.076 RESID 22 (K): H 8.114 8.114 7.641 0.473 RESID 23 (L): HA 4.239 4.239 4.028 0.211 RESID 23 (L): H 8.005 8.005 8.483 -0.478 RESID 24 (K): HA 4.198 4.198 4.006 0.192 RESID 24 (K): H 8.010 8.010 8.103 -0.093 RESID 25 (E): HA 4.181 4.181 4.101 0.080 RESID 25 (E): H 8.104 8.104 7.507 0.597 RESID 26 (Y): HA 4.506 4.506 4.377 0.129 RESID 26 (Y): H 8.086 8.086 8.270 -0.184 RESID 27 (G): H 8.264 8.264 8.030 0.234 RESID 28 (R): HA 4.336 4.336 4.324 0.012 RESID 28 (R): H 8.080 8.080 8.046 0.034 RESID 29 (T): HA 4.265 4.265 4.392 -0.127 RESID 29 (T): H 8.053 8.053 8.489 -0.436 RESID 30 (F): HA 4.491 4.491 4.975 -0.484 RESID 30 (F): H 8.154 8.154 8.194 -0.040 RESID 31 (Q): HA 4.181 4.181 4.265 -0.084 RESID 31 (Q): H 8.157 8.157 8.512 -0.355 RESID 32 (Y): HA 4.529 4.529 4.173 0.356 RESID 32 (Y): H 8.146 8.146 8.156 -0.010 RESID 33 (V): HA 3.949 3.949 3.674 0.275 RESID 33 (V): H 7.885 7.885 8.015 -0.130 RESID 34 (K): HA 4.104 4.104 3.976 0.128 RESID 34 (K): H 8.189 8.189 8.025 0.164 RESID 35 (D): HA 4.528 4.528 4.407 0.121 RESID 35 (D): H 8.168 8.168 8.299 -0.131 RESID 36 (W): HA 4.591 4.591 4.406 0.185 RESID 36 (W): H 7.922 7.922 8.106 -0.184 RESID 37 (I): HA 4.051 4.051 4.228 -0.177 RESID 37 (I): H 7.779 7.779 7.759 0.020 RESID 38 (S): HA 4.315 4.315 4.607 -0.292 RESID 38 (S): H 8.130 8.130 7.719 0.411 RESID 39 (K): HA 4.563 4.563 4.172 0.391 RESID 39 (K): H 8.151 8.151 8.424 -0.273 N HA C CA CB H RESID 3 (V): ----- 0.145 ----- ----- ----- 0.488 RESID 4 (H): ----- 0.411 ----- ----- ----- 0.232 RESID 5 (R): ----- -0.220 ----- ----- ----- 0.669 RESID 6 (M): ----- -0.158 ----- ----- ----- 0.018 RESID 7 (P): ----- -0.171 ----- ----- ----- ----- RESID 8 (K): ----- -0.183 ----- ----- ----- 0.078 RESID 9 (G): ----- ----- ----- ----- ----- -0.189 RESID 10 (V): ----- 0.332 ----- ----- ----- -0.146 RESID 11 (V): ----- 0.079 ----- ----- ----- 0.821 RESID 12 (L): ----- 0.308 ----- ----- ----- 0.714 RESID 13 (V): ----- -0.010 ----- ----- ----- -0.296 RESID 14 (G): ----- ----- ----- ----- ----- 0.393 RESID 15 (K): ----- -0.110 ----- ----- ----- -0.355 RESID 16 (A): ----- -0.076 ----- ----- ----- -0.020 RESID 17 (W): ----- 0.248 ----- ----- ----- 0.015 RESID 18 (E): ----- 0.326 ----- ----- ----- -0.117 RESID 19 (I): ----- 0.329 ----- ----- ----- -0.243 RESID 20 (R): ----- 0.219 ----- ----- ----- -0.138 RESID 21 (A): ----- 0.196 ----- ----- ----- 0.068 RESID 22 (K): ----- 0.076 ----- ----- ----- 0.473 RESID 23 (L): ----- 0.211 ----- ----- ----- -0.478 RESID 24 (K): ----- 0.192 ----- ----- ----- -0.093 RESID 25 (E): ----- 0.080 ----- ----- ----- 0.597 RESID 26 (Y): ----- 0.129 ----- ----- ----- -0.184 RESID 27 (G): ----- ----- ----- ----- ----- 0.234 RESID 28 (R): ----- 0.012 ----- ----- ----- 0.034 RESID 29 (T): ----- -0.127 ----- ----- ----- -0.436 RESID 30 (F): ----- -0.484 ----- ----- ----- -0.040 RESID 31 (Q): ----- -0.084 ----- ----- ----- -0.355 RESID 32 (Y): ----- 0.356 ----- ----- ----- -0.010 RESID 33 (V): ----- 0.275 ----- ----- ----- -0.130 RESID 34 (K): ----- 0.128 ----- ----- ----- 0.164 RESID 35 (D): ----- 0.121 ----- ----- ----- -0.131 RESID 36 (W): ----- 0.185 ----- ----- ----- -0.184 RESID 37 (I): ----- -0.177 ----- ----- ----- 0.020 RESID 38 (S): ----- -0.292 ----- ----- ----- 0.411 RESID 39 (K): ----- 0.391 ----- ----- ----- -0.273 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 39 Average Difference: -0.062 +/- 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: 0.342 ppm Count: 37 Average Difference: -0.028 +/- 0.346 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.468 0.025 RESID 2 (K): H 7.980 7.980 8.077 -0.097 RESID 3 (V): HA 4.069 4.069 4.377 -0.308 RESID 3 (V): H 8.270 8.270 8.557 -0.287 RESID 4 (H): HA 4.690 4.690 4.829 -0.139 RESID 4 (H): H 8.622 8.622 8.513 0.109 RESID 5 (R): HA 4.319 4.319 4.362 -0.043 RESID 5 (R): H 8.451 8.451 7.790 0.661 RESID 6 (M): HA 4.741 4.741 4.384 0.357 RESID 6 (M): H 8.506 8.506 8.355 0.151 RESID 7 (P): HA 4.401 4.401 4.715 -0.314 RESID 8 (K): HA 4.233 4.233 4.582 -0.349 RESID 8 (K): H 8.396 8.396 8.519 -0.123 RESID 9 (G): H 8.417 8.417 8.444 -0.027 RESID 10 (V): HA 4.123 4.123 4.493 -0.370 RESID 10 (V): H 7.860 7.860 8.233 -0.373 RESID 11 (V): HA 4.086 4.086 4.289 -0.203 RESID 11 (V): H 8.273 8.273 8.458 -0.185 RESID 12 (L): HA 4.385 4.385 4.305 0.080 RESID 12 (L): H 8.341 8.341 7.490 0.851 RESID 13 (V): HA 4.149 4.149 3.938 0.211 RESID 13 (V): H 8.102 8.102 7.624 0.478 RESID 14 (G): H 8.418 8.418 8.403 0.015 RESID 15 (K): HA 4.169 4.169 5.065 -0.896 RESID 15 (K): H 8.308 8.308 8.359 -0.051 RESID 16 (A): HA 4.131 4.131 4.091 0.040 RESID 16 (A): H 8.374 8.374 8.330 0.044 RESID 17 (W): HA 4.490 4.490 4.403 0.087 RESID 17 (W): H 7.811 7.811 7.891 -0.080 RESID 18 (E): HA 4.046 4.046 4.149 -0.103 RESID 18 (E): H 7.810 7.810 8.432 -0.622 RESID 19 (I): HA 3.935 3.935 3.774 0.161 RESID 19 (I): H 7.907 7.907 7.927 -0.020 RESID 20 (R): HA 4.135 4.135 4.002 0.133 RESID 20 (R): H 8.041 8.041 8.053 -0.011 RESID 21 (A): HA 4.149 4.149 4.134 0.015 RESID 21 (A): H 8.045 8.045 8.344 -0.299 RESID 22 (K): HA 4.167 4.167 4.091 0.076 RESID 22 (K): H 8.114 8.114 7.616 0.498 RESID 23 (L): HA 4.239 4.239 4.102 0.137 RESID 23 (L): H 8.005 8.005 8.016 -0.011 RESID 24 (K): HA 4.198 4.198 4.165 0.033 RESID 24 (K): H 8.010 8.010 7.990 0.020 RESID 25 (E): HA 4.181 4.181 4.263 -0.082 RESID 25 (E): H 8.104 8.104 7.981 0.123 RESID 26 (Y): HA 4.506 4.506 4.633 -0.127 RESID 26 (Y): H 8.086 8.086 8.515 -0.429 RESID 27 (G): H 8.264 8.264 7.513 0.751 RESID 28 (R): HA 4.336 4.336 3.896 0.440 RESID 28 (R): H 8.080 8.080 8.343 -0.263 RESID 29 (T): HA 4.265 4.265 4.102 0.163 RESID 29 (T): H 8.053 8.053 7.958 0.095 RESID 30 (F): HA 4.491 4.491 4.867 -0.376 RESID 30 (F): H 8.154 8.154 7.942 0.212 RESID 31 (Q): HA 4.181 4.181 4.256 -0.075 RESID 31 (Q): H 8.157 8.157 8.204 -0.047 RESID 32 (Y): HA 4.529 4.529 4.017 0.512 RESID 32 (Y): H 8.146 8.146 8.335 -0.189 RESID 33 (V): HA 3.949 3.949 3.866 0.083 RESID 33 (V): H 7.885 7.885 8.269 -0.384 RESID 34 (K): HA 4.104 4.104 4.304 -0.200 RESID 34 (K): H 8.189 8.189 7.497 0.692 RESID 35 (D): HA 4.528 4.528 4.504 0.024 RESID 35 (D): H 8.168 8.168 7.576 0.592 RESID 36 (W): HA 4.591 4.591 4.772 -0.181 RESID 36 (W): H 7.922 7.922 7.922 -0.000 RESID 37 (I): HA 4.051 4.051 4.402 -0.351 RESID 37 (I): H 7.779 7.779 8.397 -0.618 RESID 38 (S): HA 4.315 4.315 4.531 -0.216 RESID 38 (S): H 8.130 8.130 8.524 -0.394 RESID 39 (K): HA 4.563 4.563 4.653 -0.090 RESID 39 (K): H 8.151 8.151 7.933 0.218 N HA C CA CB H RESID 3 (V): ----- -0.308 ----- ----- ----- -0.287 RESID 4 (H): ----- -0.139 ----- ----- ----- 0.109 RESID 5 (R): ----- -0.043 ----- ----- ----- 0.661 RESID 6 (M): ----- 0.357 ----- ----- ----- 0.151 RESID 7 (P): ----- -0.314 ----- ----- ----- ----- RESID 8 (K): ----- -0.349 ----- ----- ----- -0.123 RESID 9 (G): ----- ----- ----- ----- ----- -0.027 RESID 10 (V): ----- -0.370 ----- ----- ----- -0.373 RESID 11 (V): ----- -0.203 ----- ----- ----- -0.185 RESID 12 (L): ----- 0.080 ----- ----- ----- 0.851 RESID 13 (V): ----- 0.211 ----- ----- ----- 0.478 RESID 14 (G): ----- ----- ----- ----- ----- 0.015 RESID 15 (K): ----- -0.896 ----- ----- ----- -0.051 RESID 16 (A): ----- 0.040 ----- ----- ----- 0.044 RESID 17 (W): ----- 0.087 ----- ----- ----- -0.080 RESID 18 (E): ----- -0.103 ----- ----- ----- -0.622 RESID 19 (I): ----- 0.161 ----- ----- ----- -0.020 RESID 20 (R): ----- 0.133 ----- ----- ----- -0.011 RESID 21 (A): ----- 0.015 ----- ----- ----- -0.299 RESID 22 (K): ----- 0.076 ----- ----- ----- 0.498 RESID 23 (L): ----- 0.137 ----- ----- ----- -0.011 RESID 24 (K): ----- 0.033 ----- ----- ----- 0.020 RESID 25 (E): ----- -0.082 ----- ----- ----- 0.123 RESID 26 (Y): ----- -0.127 ----- ----- ----- -0.429 RESID 27 (G): ----- ----- ----- ----- ----- 0.751 RESID 28 (R): ----- 0.440 ----- ----- ----- -0.263 RESID 29 (T): ----- 0.163 ----- ----- ----- 0.095 RESID 30 (F): ----- -0.376 ----- ----- ----- 0.212 RESID 31 (Q): ----- -0.075 ----- ----- ----- -0.047 RESID 32 (Y): ----- 0.512 ----- ----- ----- -0.189 RESID 33 (V): ----- 0.083 ----- ----- ----- -0.384 RESID 34 (K): ----- -0.200 ----- ----- ----- 0.692 RESID 35 (D): ----- 0.024 ----- ----- ----- 0.592 RESID 36 (W): ----- -0.181 ----- ----- ----- -0.000 RESID 37 (I): ----- -0.351 ----- ----- ----- -0.618 RESID 38 (S): ----- -0.216 ----- ----- ----- -0.394 RESID 39 (K): ----- -0.090 ----- ----- ----- 0.218 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 39 Average Difference: 0.069 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 37 Average Difference: -0.027 +/- 0.369 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 3.957 0.537 RESID 2 (K): H 7.980 7.980 8.255 -0.275 RESID 3 (V): HA 4.069 4.069 3.870 0.199 RESID 3 (V): H 8.270 8.270 8.095 0.175 RESID 4 (H): HA 4.690 4.690 4.856 -0.166 RESID 4 (H): H 8.622 8.622 7.872 0.750 RESID 5 (R): HA 4.319 4.319 4.436 -0.117 RESID 5 (R): H 8.451 8.451 7.344 1.107 RESID 6 (M): HA 4.741 4.741 4.265 0.476 RESID 6 (M): H 8.506 8.506 8.262 0.244 RESID 7 (P): HA 4.401 4.401 4.333 0.068 RESID 8 (K): HA 4.233 4.233 4.499 -0.266 RESID 8 (K): H 8.396 8.396 7.565 0.831 RESID 9 (G): H 8.417 8.417 8.229 0.188 RESID 10 (V): HA 4.123 4.123 3.801 0.322 RESID 10 (V): H 7.860 7.860 8.025 -0.165 RESID 11 (V): HA 4.086 4.086 4.099 -0.013 RESID 11 (V): H 8.273 8.273 7.866 0.407 RESID 12 (L): HA 4.385 4.385 4.392 -0.007 RESID 12 (L): H 8.341 8.341 7.675 0.666 RESID 13 (V): HA 4.149 4.149 4.165 -0.016 RESID 13 (V): H 8.102 8.102 7.440 0.662 RESID 14 (G): H 8.418 8.418 8.022 0.396 RESID 15 (K): HA 4.169 4.169 4.202 -0.033 RESID 15 (K): H 8.308 8.308 8.639 -0.331 RESID 16 (A): HA 4.131 4.131 4.268 -0.137 RESID 16 (A): H 8.374 8.374 8.548 -0.174 RESID 17 (W): HA 4.490 4.490 4.395 0.095 RESID 17 (W): H 7.811 7.811 7.891 -0.080 RESID 18 (E): HA 4.046 4.046 4.011 0.035 RESID 18 (E): H 7.810 7.810 7.633 0.177 RESID 19 (I): HA 3.935 3.935 3.705 0.230 RESID 19 (I): H 7.907 7.907 8.664 -0.757 RESID 20 (R): HA 4.135 4.135 3.947 0.188 RESID 20 (R): H 8.041 8.041 7.542 0.499 RESID 21 (A): HA 4.149 4.149 4.050 0.099 RESID 21 (A): H 8.045 8.045 7.675 0.370 RESID 22 (K): HA 4.167 4.167 4.141 0.026 RESID 22 (K): H 8.114 8.114 7.812 0.302 RESID 23 (L): HA 4.239 4.239 4.018 0.221 RESID 23 (L): H 8.005 8.005 8.398 -0.393 RESID 24 (K): HA 4.198 4.198 4.069 0.129 RESID 24 (K): H 8.010 8.010 8.114 -0.104 RESID 25 (E): HA 4.181 4.181 4.103 0.078 RESID 25 (E): H 8.104 8.104 7.599 0.505 RESID 26 (Y): HA 4.506 4.506 4.550 -0.043 RESID 26 (Y): H 8.086 8.086 8.053 0.033 RESID 27 (G): H 8.264 8.264 7.875 0.389 RESID 28 (R): HA 4.336 4.336 4.133 0.203 RESID 28 (R): H 8.080 8.080 7.776 0.304 RESID 29 (T): HA 4.265 4.265 4.299 -0.034 RESID 29 (T): H 8.053 8.053 7.975 0.078 RESID 30 (F): HA 4.491 4.491 4.900 -0.409 RESID 30 (F): H 8.154 8.154 7.504 0.650 RESID 31 (Q): HA 4.181 4.181 4.226 -0.045 RESID 31 (Q): H 8.157 8.157 8.524 -0.367 RESID 32 (Y): HA 4.529 4.529 4.307 0.222 RESID 32 (Y): H 8.146 8.146 8.279 -0.133 RESID 33 (V): HA 3.949 3.949 3.771 0.178 RESID 33 (V): H 7.885 7.885 8.314 -0.429 RESID 34 (K): HA 4.104 4.104 4.348 -0.244 RESID 34 (K): H 8.189 8.189 7.527 0.662 RESID 35 (D): HA 4.528 4.528 4.635 -0.107 RESID 35 (D): H 8.168 8.168 7.408 0.760 RESID 36 (W): HA 4.591 4.591 4.670 -0.079 RESID 36 (W): H 7.922 7.922 8.340 -0.418 RESID 37 (I): HA 4.051 4.051 4.433 -0.382 RESID 37 (I): H 7.779 7.779 7.706 0.073 RESID 38 (S): HA 4.315 4.315 4.142 0.173 RESID 38 (S): H 8.130 8.130 9.037 -0.907 RESID 39 (K): HA 4.563 4.563 4.876 -0.313 RESID 39 (K): H 8.151 8.151 8.252 -0.101 N HA C CA CB H RESID 3 (V): ----- 0.199 ----- ----- ----- 0.175 RESID 4 (H): ----- -0.166 ----- ----- ----- 0.750 RESID 5 (R): ----- -0.117 ----- ----- ----- 1.107 RESID 6 (M): ----- 0.476 ----- ----- ----- 0.244 RESID 7 (P): ----- 0.068 ----- ----- ----- ----- RESID 8 (K): ----- -0.266 ----- ----- ----- 0.831 RESID 9 (G): ----- ----- ----- ----- ----- 0.188 RESID 10 (V): ----- 0.322 ----- ----- ----- -0.165 RESID 11 (V): ----- -0.013 ----- ----- ----- 0.407 RESID 12 (L): ----- -0.007 ----- ----- ----- 0.666 RESID 13 (V): ----- -0.016 ----- ----- ----- 0.662 RESID 14 (G): ----- ----- ----- ----- ----- 0.396 RESID 15 (K): ----- -0.033 ----- ----- ----- -0.331 RESID 16 (A): ----- -0.137 ----- ----- ----- -0.174 RESID 17 (W): ----- 0.095 ----- ----- ----- -0.080 RESID 18 (E): ----- 0.035 ----- ----- ----- 0.177 RESID 19 (I): ----- 0.230 ----- ----- ----- -0.757 RESID 20 (R): ----- 0.188 ----- ----- ----- 0.499 RESID 21 (A): ----- 0.099 ----- ----- ----- 0.370 RESID 22 (K): ----- 0.026 ----- ----- ----- 0.302 RESID 23 (L): ----- 0.221 ----- ----- ----- -0.393 RESID 24 (K): ----- 0.129 ----- ----- ----- -0.104 RESID 25 (E): ----- 0.078 ----- ----- ----- 0.505 RESID 26 (Y): ----- -0.043 ----- ----- ----- 0.033 RESID 27 (G): ----- ----- ----- ----- ----- 0.389 RESID 28 (R): ----- 0.203 ----- ----- ----- 0.304 RESID 29 (T): ----- -0.034 ----- ----- ----- 0.078 RESID 30 (F): ----- -0.409 ----- ----- ----- 0.650 RESID 31 (Q): ----- -0.045 ----- ----- ----- -0.367 RESID 32 (Y): ----- 0.222 ----- ----- ----- -0.133 RESID 33 (V): ----- 0.178 ----- ----- ----- -0.429 RESID 34 (K): ----- -0.244 ----- ----- ----- 0.662 RESID 35 (D): ----- -0.107 ----- ----- ----- 0.760 RESID 36 (W): ----- -0.079 ----- ----- ----- -0.418 RESID 37 (I): ----- -0.382 ----- ----- ----- 0.073 RESID 38 (S): ----- 0.173 ----- ----- ----- -0.907 RESID 39 (K): ----- -0.313 ----- ----- ----- -0.101 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: 39 Average Difference: -0.009 +/- 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: 0.482 ppm Count: 37 Average Difference: -0.151 +/- 0.464 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.278 0.216 RESID 2 (K): H 7.980 7.980 8.620 -0.640 RESID 3 (V): HA 4.069 4.069 4.231 -0.162 RESID 3 (V): H 8.270 8.270 8.279 -0.009 RESID 4 (H): HA 4.690 4.690 4.833 -0.143 RESID 4 (H): H 8.622 8.622 7.627 0.995 RESID 5 (R): HA 4.319 4.319 4.328 -0.009 RESID 5 (R): H 8.451 8.451 8.938 -0.487 RESID 6 (M): HA 4.741 4.741 4.835 -0.094 RESID 6 (M): H 8.506 8.506 7.872 0.634 RESID 7 (P): HA 4.401 4.401 4.705 -0.304 RESID 8 (K): HA 4.233 4.233 4.508 -0.275 RESID 8 (K): H 8.396 8.396 7.613 0.783 RESID 9 (G): H 8.417 8.417 7.965 0.452 RESID 10 (V): HA 4.123 4.123 4.189 -0.066 RESID 10 (V): H 7.860 7.860 8.077 -0.217 RESID 11 (V): HA 4.086 4.086 4.056 0.030 RESID 11 (V): H 8.273 8.273 7.773 0.500 RESID 12 (L): HA 4.385 4.385 4.666 -0.281 RESID 12 (L): H 8.341 8.341 7.681 0.660 RESID 13 (V): HA 4.149 4.149 4.140 0.009 RESID 13 (V): H 8.102 8.102 8.250 -0.148 RESID 14 (G): H 8.418 8.418 7.772 0.646 RESID 15 (K): HA 4.169 4.169 4.225 -0.056 RESID 15 (K): H 8.308 8.308 8.637 -0.329 RESID 16 (A): HA 4.131 4.131 4.307 -0.176 RESID 16 (A): H 8.374 8.374 8.552 -0.178 RESID 17 (W): HA 4.490 4.490 4.475 0.015 RESID 17 (W): H 7.811 7.811 7.888 -0.077 RESID 18 (E): HA 4.046 4.046 4.005 0.041 RESID 18 (E): H 7.810 7.810 7.867 -0.057 RESID 19 (I): HA 3.935 3.935 3.800 0.135 RESID 19 (I): H 7.907 7.907 8.151 -0.244 RESID 20 (R): HA 4.135 4.135 4.033 0.102 RESID 20 (R): H 8.041 8.041 7.601 0.440 RESID 21 (A): HA 4.149 4.149 4.131 0.018 RESID 21 (A): H 8.045 8.045 8.211 -0.166 RESID 22 (K): HA 4.167 4.167 4.114 0.053 RESID 22 (K): H 8.114 8.114 8.172 -0.058 RESID 23 (L): HA 4.239 4.239 4.158 0.081 RESID 23 (L): H 8.005 8.005 7.862 0.143 RESID 24 (K): HA 4.198 4.198 4.173 0.025 RESID 24 (K): H 8.010 8.010 7.651 0.359 RESID 25 (E): HA 4.181 4.181 4.283 -0.102 RESID 25 (E): H 8.104 8.104 7.766 0.338 RESID 26 (Y): HA 4.506 4.506 4.691 -0.185 RESID 26 (Y): H 8.086 8.086 8.280 -0.194 RESID 27 (G): H 8.264 8.264 7.583 0.681 RESID 28 (R): HA 4.336 4.336 4.484 -0.148 RESID 28 (R): H 8.080 8.080 7.495 0.585 RESID 29 (T): HA 4.265 4.265 4.020 0.245 RESID 29 (T): H 8.053 8.053 8.236 -0.183 RESID 30 (F): HA 4.491 4.491 5.004 -0.513 RESID 30 (F): H 8.154 8.154 7.470 0.684 RESID 31 (Q): HA 4.181 4.181 4.366 -0.185 RESID 31 (Q): H 8.157 8.157 8.666 -0.509 RESID 32 (Y): HA 4.529 4.529 4.289 0.240 RESID 32 (Y): H 8.146 8.146 8.510 -0.364 RESID 33 (V): HA 3.949 3.949 3.833 0.116 RESID 33 (V): H 7.885 7.885 8.258 -0.373 RESID 34 (K): HA 4.104 4.104 4.295 -0.191 RESID 34 (K): H 8.189 8.189 7.338 0.851 RESID 35 (D): HA 4.528 4.528 4.537 -0.009 RESID 35 (D): H 8.168 8.168 8.171 -0.003 RESID 36 (W): HA 4.591 4.591 4.647 -0.056 RESID 36 (W): H 7.922 7.922 8.027 -0.105 RESID 37 (I): HA 4.051 4.051 4.347 -0.296 RESID 37 (I): H 7.779 7.779 7.620 0.159 RESID 38 (S): HA 4.315 4.315 4.495 -0.180 RESID 38 (S): H 8.130 8.130 9.063 -0.933 RESID 39 (K): HA 4.563 4.563 4.720 -0.157 RESID 39 (K): H 8.151 8.151 7.899 0.252 N HA C CA CB H RESID 3 (V): ----- -0.162 ----- ----- ----- -0.009 RESID 4 (H): ----- -0.143 ----- ----- ----- 0.995 RESID 5 (R): ----- -0.009 ----- ----- ----- -0.487 RESID 6 (M): ----- -0.094 ----- ----- ----- 0.634 RESID 7 (P): ----- -0.304 ----- ----- ----- ----- RESID 8 (K): ----- -0.275 ----- ----- ----- 0.783 RESID 9 (G): ----- ----- ----- ----- ----- 0.452 RESID 10 (V): ----- -0.066 ----- ----- ----- -0.217 RESID 11 (V): ----- 0.030 ----- ----- ----- 0.500 RESID 12 (L): ----- -0.281 ----- ----- ----- 0.660 RESID 13 (V): ----- 0.009 ----- ----- ----- -0.148 RESID 14 (G): ----- ----- ----- ----- ----- 0.646 RESID 15 (K): ----- -0.056 ----- ----- ----- -0.329 RESID 16 (A): ----- -0.176 ----- ----- ----- -0.178 RESID 17 (W): ----- 0.015 ----- ----- ----- -0.077 RESID 18 (E): ----- 0.041 ----- ----- ----- -0.057 RESID 19 (I): ----- 0.135 ----- ----- ----- -0.244 RESID 20 (R): ----- 0.102 ----- ----- ----- 0.440 RESID 21 (A): ----- 0.018 ----- ----- ----- -0.166 RESID 22 (K): ----- 0.053 ----- ----- ----- -0.058 RESID 23 (L): ----- 0.081 ----- ----- ----- 0.143 RESID 24 (K): ----- 0.025 ----- ----- ----- 0.359 RESID 25 (E): ----- -0.102 ----- ----- ----- 0.338 RESID 26 (Y): ----- -0.185 ----- ----- ----- -0.194 RESID 27 (G): ----- ----- ----- ----- ----- 0.681 RESID 28 (R): ----- -0.148 ----- ----- ----- 0.585 RESID 29 (T): ----- 0.245 ----- ----- ----- -0.183 RESID 30 (F): ----- -0.513 ----- ----- ----- 0.684 RESID 31 (Q): ----- -0.185 ----- ----- ----- -0.509 RESID 32 (Y): ----- 0.240 ----- ----- ----- -0.364 RESID 33 (V): ----- 0.116 ----- ----- ----- -0.373 RESID 34 (K): ----- -0.191 ----- ----- ----- 0.851 RESID 35 (D): ----- -0.009 ----- ----- ----- -0.003 RESID 36 (W): ----- -0.056 ----- ----- ----- -0.105 RESID 37 (I): ----- -0.296 ----- ----- ----- 0.159 RESID 38 (S): ----- -0.180 ----- ----- ----- -0.933 RESID 39 (K): ----- -0.157 ----- ----- ----- 0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 39 Average Difference: 0.058 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 37 Average Difference: -0.105 +/- 0.468 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.746 -0.252 RESID 2 (K): H 7.980 7.980 8.366 -0.386 RESID 3 (V): HA 4.069 4.069 4.448 -0.379 RESID 3 (V): H 8.270 8.270 8.378 -0.108 RESID 4 (H): HA 4.690 4.690 4.745 -0.055 RESID 4 (H): H 8.622 8.622 8.541 0.081 RESID 5 (R): HA 4.319 4.319 4.107 0.212 RESID 5 (R): H 8.451 8.451 8.640 -0.189 RESID 6 (M): HA 4.741 4.741 4.331 0.410 RESID 6 (M): H 8.506 8.506 8.292 0.214 RESID 7 (P): HA 4.401 4.401 4.504 -0.103 RESID 8 (K): HA 4.233 4.233 4.382 -0.149 RESID 8 (K): H 8.396 8.396 8.000 0.396 RESID 9 (G): H 8.417 8.417 8.050 0.367 RESID 10 (V): HA 4.123 4.123 3.836 0.287 RESID 10 (V): H 7.860 7.860 8.038 -0.178 RESID 11 (V): HA 4.086 4.086 4.209 -0.123 RESID 11 (V): H 8.273 8.273 8.116 0.157 RESID 12 (L): HA 4.385 4.385 4.528 -0.143 RESID 12 (L): H 8.341 8.341 7.683 0.658 RESID 13 (V): HA 4.149 4.149 4.619 -0.470 RESID 13 (V): H 8.102 8.102 8.257 -0.155 RESID 14 (G): H 8.418 8.418 8.473 -0.055 RESID 15 (K): HA 4.169 4.169 4.255 -0.086 RESID 15 (K): H 8.308 8.308 8.734 -0.426 RESID 16 (A): HA 4.131 4.131 4.204 -0.073 RESID 16 (A): H 8.374 8.374 8.485 -0.111 RESID 17 (W): HA 4.490 4.490 4.354 0.136 RESID 17 (W): H 7.811 7.811 7.968 -0.157 RESID 18 (E): HA 4.046 4.046 4.104 -0.058 RESID 18 (E): H 7.810 7.810 7.698 0.112 RESID 19 (I): HA 3.935 3.935 3.722 0.213 RESID 19 (I): H 7.907 7.907 8.070 -0.163 RESID 20 (R): HA 4.135 4.135 3.897 0.238 RESID 20 (R): H 8.041 8.041 7.648 0.393 RESID 21 (A): HA 4.149 4.149 4.031 0.118 RESID 21 (A): H 8.045 8.045 7.574 0.471 RESID 22 (K): HA 4.167 4.167 4.076 0.091 RESID 22 (K): H 8.114 8.114 8.093 0.021 RESID 23 (L): HA 4.239 4.239 4.024 0.215 RESID 23 (L): H 8.005 8.005 8.365 -0.360 RESID 24 (K): HA 4.198 4.198 4.107 0.091 RESID 24 (K): H 8.010 8.010 7.706 0.304 RESID 25 (E): HA 4.181 4.181 4.123 0.058 RESID 25 (E): H 8.104 8.104 7.939 0.165 RESID 26 (Y): HA 4.506 4.506 4.403 0.103 RESID 26 (Y): H 8.086 8.086 8.208 -0.122 RESID 27 (G): H 8.264 8.264 8.334 -0.070 RESID 28 (R): HA 4.336 4.336 4.374 -0.038 RESID 28 (R): H 8.080 8.080 7.463 0.617 RESID 29 (T): HA 4.265 4.265 4.396 -0.131 RESID 29 (T): H 8.053 8.053 8.051 0.002 RESID 30 (F): HA 4.491 4.491 4.700 -0.209 RESID 30 (F): H 8.154 8.154 8.439 -0.285 RESID 31 (Q): HA 4.181 4.181 3.921 0.260 RESID 31 (Q): H 8.157 8.157 7.837 0.320 RESID 32 (Y): HA 4.529 4.529 4.268 0.261 RESID 32 (Y): H 8.146 8.146 7.728 0.418 RESID 33 (V): HA 3.949 3.949 4.243 -0.294 RESID 33 (V): H 7.885 7.885 7.799 0.086 RESID 34 (K): HA 4.104 4.104 4.369 -0.265 RESID 34 (K): H 8.189 8.189 7.570 0.619 RESID 35 (D): HA 4.528 4.528 4.668 -0.140 RESID 35 (D): H 8.168 8.168 7.896 0.272 RESID 36 (W): HA 4.591 4.591 5.014 -0.423 RESID 36 (W): H 7.922 7.922 8.235 -0.313 RESID 37 (I): HA 4.051 4.051 4.517 -0.466 RESID 37 (I): H 7.779 7.779 8.312 -0.533 RESID 38 (S): HA 4.315 4.315 4.607 -0.292 RESID 38 (S): H 8.130 8.130 8.698 -0.568 RESID 39 (K): HA 4.563 4.563 4.281 0.282 RESID 39 (K): H 8.151 8.151 8.278 -0.127 N HA C CA CB H RESID 3 (V): ----- -0.379 ----- ----- ----- -0.108 RESID 4 (H): ----- -0.055 ----- ----- ----- 0.081 RESID 5 (R): ----- 0.212 ----- ----- ----- -0.189 RESID 6 (M): ----- 0.410 ----- ----- ----- 0.214 RESID 7 (P): ----- -0.103 ----- ----- ----- ----- RESID 8 (K): ----- -0.149 ----- ----- ----- 0.396 RESID 9 (G): ----- ----- ----- ----- ----- 0.367 RESID 10 (V): ----- 0.287 ----- ----- ----- -0.178 RESID 11 (V): ----- -0.123 ----- ----- ----- 0.157 RESID 12 (L): ----- -0.143 ----- ----- ----- 0.658 RESID 13 (V): ----- -0.470 ----- ----- ----- -0.155 RESID 14 (G): ----- ----- ----- ----- ----- -0.055 RESID 15 (K): ----- -0.086 ----- ----- ----- -0.426 RESID 16 (A): ----- -0.073 ----- ----- ----- -0.111 RESID 17 (W): ----- 0.136 ----- ----- ----- -0.157 RESID 18 (E): ----- -0.058 ----- ----- ----- 0.112 RESID 19 (I): ----- 0.213 ----- ----- ----- -0.163 RESID 20 (R): ----- 0.238 ----- ----- ----- 0.393 RESID 21 (A): ----- 0.118 ----- ----- ----- 0.471 RESID 22 (K): ----- 0.091 ----- ----- ----- 0.021 RESID 23 (L): ----- 0.215 ----- ----- ----- -0.360 RESID 24 (K): ----- 0.091 ----- ----- ----- 0.304 RESID 25 (E): ----- 0.058 ----- ----- ----- 0.165 RESID 26 (Y): ----- 0.103 ----- ----- ----- -0.122 RESID 27 (G): ----- ----- ----- ----- ----- -0.070 RESID 28 (R): ----- -0.038 ----- ----- ----- 0.617 RESID 29 (T): ----- -0.131 ----- ----- ----- 0.002 RESID 30 (F): ----- -0.209 ----- ----- ----- -0.285 RESID 31 (Q): ----- 0.260 ----- ----- ----- 0.320 RESID 32 (Y): ----- 0.261 ----- ----- ----- 0.418 RESID 33 (V): ----- -0.294 ----- ----- ----- 0.086 RESID 34 (K): ----- -0.265 ----- ----- ----- 0.619 RESID 35 (D): ----- -0.140 ----- ----- ----- 0.272 RESID 36 (W): ----- -0.423 ----- ----- ----- -0.313 RESID 37 (I): ----- -0.466 ----- ----- ----- -0.533 RESID 38 (S): ----- -0.292 ----- ----- ----- -0.568 RESID 39 (K): ----- 0.282 ----- ----- ----- -0.127 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 39 Average Difference: 0.042 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.324 ppm Count: 37 Average Difference: -0.037 +/- 0.326 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.505 -0.011 RESID 2 (K): H 7.980 7.980 8.303 -0.323 RESID 3 (V): HA 4.069 4.069 4.424 -0.355 RESID 3 (V): H 8.270 8.270 7.643 0.627 RESID 4 (H): HA 4.690 4.690 4.607 0.083 RESID 4 (H): H 8.622 8.622 8.524 0.098 RESID 5 (R): HA 4.319 4.319 4.228 0.091 RESID 5 (R): H 8.451 8.451 8.064 0.387 RESID 6 (M): HA 4.741 4.741 4.901 -0.160 RESID 6 (M): H 8.506 8.506 8.251 0.255 RESID 7 (P): HA 4.401 4.401 4.615 -0.214 RESID 8 (K): HA 4.233 4.233 4.558 -0.325 RESID 8 (K): H 8.396 8.396 8.559 -0.163 RESID 9 (G): H 8.417 8.417 8.739 -0.322 RESID 10 (V): HA 4.123 4.123 3.976 0.147 RESID 10 (V): H 7.860 7.860 7.868 -0.008 RESID 11 (V): HA 4.086 4.086 3.978 0.108 RESID 11 (V): H 8.273 8.273 7.827 0.446 RESID 12 (L): HA 4.385 4.385 4.193 0.192 RESID 12 (L): H 8.341 8.341 7.534 0.807 RESID 13 (V): HA 4.149 4.149 4.036 0.113 RESID 13 (V): H 8.102 8.102 8.157 -0.055 RESID 14 (G): H 8.418 8.418 8.096 0.322 RESID 15 (K): HA 4.169 4.169 4.556 -0.387 RESID 15 (K): H 8.308 8.308 8.499 -0.191 RESID 16 (A): HA 4.131 4.131 4.194 -0.063 RESID 16 (A): H 8.374 8.374 8.442 -0.068 RESID 17 (W): HA 4.490 4.490 4.319 0.171 RESID 17 (W): H 7.811 7.811 8.238 -0.427 RESID 18 (E): HA 4.046 4.046 4.053 -0.007 RESID 18 (E): H 7.810 7.810 8.148 -0.338 RESID 19 (I): HA 3.935 3.935 3.628 0.307 RESID 19 (I): H 7.907 7.907 8.566 -0.659 RESID 20 (R): HA 4.135 4.135 3.847 0.288 RESID 20 (R): H 8.041 8.041 8.118 -0.077 RESID 21 (A): HA 4.149 4.149 3.949 0.200 RESID 21 (A): H 8.045 8.045 8.126 -0.081 RESID 22 (K): HA 4.167 4.167 4.012 0.155 RESID 22 (K): H 8.114 8.114 8.019 0.095 RESID 23 (L): HA 4.239 4.239 4.108 0.131 RESID 23 (L): H 8.005 8.005 8.430 -0.425 RESID 24 (K): HA 4.198 4.198 4.190 0.008 RESID 24 (K): H 8.010 8.010 7.893 0.117 RESID 25 (E): HA 4.181 4.181 4.251 -0.070 RESID 25 (E): H 8.104 8.104 7.864 0.240 RESID 26 (Y): HA 4.506 4.506 4.472 0.034 RESID 26 (Y): H 8.086 8.086 7.618 0.468 RESID 27 (G): H 8.264 8.264 8.061 0.203 RESID 28 (R): HA 4.336 4.336 4.293 0.043 RESID 28 (R): H 8.080 8.080 8.441 -0.361 RESID 29 (T): HA 4.265 4.265 3.891 0.374 RESID 29 (T): H 8.053 8.053 7.948 0.105 RESID 30 (F): HA 4.491 4.491 4.107 0.384 RESID 30 (F): H 8.154 8.154 7.669 0.485 RESID 31 (Q): HA 4.181 4.181 4.348 -0.167 RESID 31 (Q): H 8.157 8.157 8.528 -0.371 RESID 32 (Y): HA 4.529 4.529 4.354 0.175 RESID 32 (Y): H 8.146 8.146 8.677 -0.531 RESID 33 (V): HA 3.949 3.949 4.035 -0.086 RESID 33 (V): H 7.885 7.885 7.985 -0.100 RESID 34 (K): HA 4.104 4.104 4.215 -0.111 RESID 34 (K): H 8.189 8.189 8.119 0.070 RESID 35 (D): HA 4.528 4.528 4.564 -0.036 RESID 35 (D): H 8.168 8.168 7.968 0.200 RESID 36 (W): HA 4.591 4.591 4.381 0.210 RESID 36 (W): H 7.922 7.922 8.162 -0.240 RESID 37 (I): HA 4.051 4.051 3.928 0.123 RESID 37 (I): H 7.779 7.779 7.676 0.103 RESID 38 (S): HA 4.315 4.315 3.960 0.355 RESID 38 (S): H 8.130 8.130 8.066 0.064 RESID 39 (K): HA 4.563 4.563 4.417 0.146 RESID 39 (K): H 8.151 8.151 8.016 0.135 N HA C CA CB H RESID 3 (V): ----- -0.355 ----- ----- ----- 0.627 RESID 4 (H): ----- 0.083 ----- ----- ----- 0.098 RESID 5 (R): ----- 0.091 ----- ----- ----- 0.387 RESID 6 (M): ----- -0.160 ----- ----- ----- 0.255 RESID 7 (P): ----- -0.214 ----- ----- ----- ----- RESID 8 (K): ----- -0.325 ----- ----- ----- -0.163 RESID 9 (G): ----- ----- ----- ----- ----- -0.322 RESID 10 (V): ----- 0.147 ----- ----- ----- -0.008 RESID 11 (V): ----- 0.108 ----- ----- ----- 0.446 RESID 12 (L): ----- 0.192 ----- ----- ----- 0.807 RESID 13 (V): ----- 0.113 ----- ----- ----- -0.055 RESID 14 (G): ----- ----- ----- ----- ----- 0.322 RESID 15 (K): ----- -0.387 ----- ----- ----- -0.191 RESID 16 (A): ----- -0.063 ----- ----- ----- -0.068 RESID 17 (W): ----- 0.171 ----- ----- ----- -0.427 RESID 18 (E): ----- -0.007 ----- ----- ----- -0.338 RESID 19 (I): ----- 0.307 ----- ----- ----- -0.659 RESID 20 (R): ----- 0.288 ----- ----- ----- -0.077 RESID 21 (A): ----- 0.200 ----- ----- ----- -0.081 RESID 22 (K): ----- 0.155 ----- ----- ----- 0.095 RESID 23 (L): ----- 0.131 ----- ----- ----- -0.425 RESID 24 (K): ----- 0.008 ----- ----- ----- 0.117 RESID 25 (E): ----- -0.070 ----- ----- ----- 0.240 RESID 26 (Y): ----- 0.034 ----- ----- ----- 0.468 RESID 27 (G): ----- ----- ----- ----- ----- 0.203 RESID 28 (R): ----- 0.043 ----- ----- ----- -0.361 RESID 29 (T): ----- 0.374 ----- ----- ----- 0.105 RESID 30 (F): ----- 0.384 ----- ----- ----- 0.485 RESID 31 (Q): ----- -0.167 ----- ----- ----- -0.371 RESID 32 (Y): ----- 0.175 ----- ----- ----- -0.531 RESID 33 (V): ----- -0.086 ----- ----- ----- -0.100 RESID 34 (K): ----- -0.111 ----- ----- ----- 0.070 RESID 35 (D): ----- -0.036 ----- ----- ----- 0.200 RESID 36 (W): ----- 0.210 ----- ----- ----- -0.240 RESID 37 (I): ----- 0.123 ----- ----- ----- 0.103 RESID 38 (S): ----- 0.355 ----- ----- ----- 0.064 RESID 39 (K): ----- 0.146 ----- ----- ----- 0.135 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: 39 Average Difference: -0.030 +/- 0.211 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: 0.331 ppm Count: 37 Average Difference: -0.013 +/- 0.335 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.515 -0.021 RESID 2 (K): H 7.980 7.980 8.191 -0.211 RESID 3 (V): HA 4.069 4.069 4.006 0.063 RESID 3 (V): H 8.270 8.270 7.841 0.429 RESID 4 (H): HA 4.690 4.690 4.466 0.224 RESID 4 (H): H 8.622 8.622 8.564 0.058 RESID 5 (R): HA 4.319 4.319 4.292 0.027 RESID 5 (R): H 8.451 8.451 8.062 0.389 RESID 6 (M): HA 4.741 4.741 4.892 -0.151 RESID 6 (M): H 8.506 8.506 8.072 0.434 RESID 7 (P): HA 4.401 4.401 4.561 -0.160 RESID 8 (K): HA 4.233 4.233 4.576 -0.343 RESID 8 (K): H 8.396 8.396 7.588 0.808 RESID 9 (G): H 8.417 8.417 8.342 0.075 RESID 10 (V): HA 4.123 4.123 4.338 -0.215 RESID 10 (V): H 7.860 7.860 8.380 -0.520 RESID 11 (V): HA 4.086 4.086 4.403 -0.317 RESID 11 (V): H 8.273 8.273 8.422 -0.149 RESID 12 (L): HA 4.385 4.385 4.718 -0.333 RESID 12 (L): H 8.341 8.341 8.174 0.167 RESID 13 (V): HA 4.149 4.149 4.076 0.073 RESID 13 (V): H 8.102 8.102 7.648 0.454 RESID 14 (G): H 8.418 8.418 8.508 -0.090 RESID 15 (K): HA 4.169 4.169 3.915 0.254 RESID 15 (K): H 8.308 8.308 8.208 0.100 RESID 16 (A): HA 4.131 4.131 4.067 0.064 RESID 16 (A): H 8.374 8.374 8.563 -0.189 RESID 17 (W): HA 4.490 4.490 4.372 0.118 RESID 17 (W): H 7.811 7.811 8.110 -0.299 RESID 18 (E): HA 4.046 4.046 4.164 -0.118 RESID 18 (E): H 7.810 7.810 8.318 -0.508 RESID 19 (I): HA 3.935 3.935 3.864 0.071 RESID 19 (I): H 7.907 7.907 8.499 -0.592 RESID 20 (R): HA 4.135 4.135 4.090 0.045 RESID 20 (R): H 8.041 8.041 7.901 0.140 RESID 21 (A): HA 4.149 4.149 4.177 -0.028 RESID 21 (A): H 8.045 8.045 8.232 -0.187 RESID 22 (K): HA 4.167 4.167 4.163 0.004 RESID 22 (K): H 8.114 8.114 7.999 0.115 RESID 23 (L): HA 4.239 4.239 4.084 0.155 RESID 23 (L): H 8.005 8.005 7.853 0.152 RESID 24 (K): HA 4.198 4.198 4.181 0.017 RESID 24 (K): H 8.010 8.010 7.782 0.228 RESID 25 (E): HA 4.181 4.181 4.208 -0.027 RESID 25 (E): H 8.104 8.104 7.766 0.338 RESID 26 (Y): HA 4.506 4.506 4.597 -0.091 RESID 26 (Y): H 8.086 8.086 7.720 0.366 RESID 27 (G): H 8.264 8.264 8.197 0.067 RESID 28 (R): HA 4.336 4.336 4.288 0.048 RESID 28 (R): H 8.080 8.080 8.261 -0.181 RESID 29 (T): HA 4.265 4.265 4.650 -0.385 RESID 29 (T): H 8.053 8.053 8.387 -0.334 RESID 30 (F): HA 4.491 4.491 4.306 0.185 RESID 30 (F): H 8.154 8.154 8.577 -0.423 RESID 31 (Q): HA 4.181 4.181 3.993 0.188 RESID 31 (Q): H 8.157 8.157 8.553 -0.396 RESID 32 (Y): HA 4.529 4.529 4.338 0.191 RESID 32 (Y): H 8.146 8.146 7.781 0.365 RESID 33 (V): HA 3.949 3.949 3.865 0.084 RESID 33 (V): H 7.885 7.885 7.626 0.259 RESID 34 (K): HA 4.104 4.104 4.265 -0.161 RESID 34 (K): H 8.189 8.189 7.594 0.595 RESID 35 (D): HA 4.528 4.528 4.525 0.003 RESID 35 (D): H 8.168 8.168 7.797 0.371 RESID 36 (W): HA 4.591 4.591 4.564 0.027 RESID 36 (W): H 7.922 7.922 7.971 -0.049 RESID 37 (I): HA 4.051 4.051 4.567 -0.516 RESID 37 (I): H 7.779 7.779 8.686 -0.907 RESID 38 (S): HA 4.315 4.315 4.624 -0.309 RESID 38 (S): H 8.130 8.130 8.785 -0.655 RESID 39 (K): HA 4.563 4.563 4.810 -0.247 RESID 39 (K): H 8.151 8.151 8.137 0.014 N HA C CA CB H RESID 3 (V): ----- 0.063 ----- ----- ----- 0.429 RESID 4 (H): ----- 0.224 ----- ----- ----- 0.058 RESID 5 (R): ----- 0.027 ----- ----- ----- 0.389 RESID 6 (M): ----- -0.151 ----- ----- ----- 0.434 RESID 7 (P): ----- -0.160 ----- ----- ----- ----- RESID 8 (K): ----- -0.343 ----- ----- ----- 0.808 RESID 9 (G): ----- ----- ----- ----- ----- 0.075 RESID 10 (V): ----- -0.215 ----- ----- ----- -0.520 RESID 11 (V): ----- -0.317 ----- ----- ----- -0.149 RESID 12 (L): ----- -0.333 ----- ----- ----- 0.167 RESID 13 (V): ----- 0.073 ----- ----- ----- 0.454 RESID 14 (G): ----- ----- ----- ----- ----- -0.090 RESID 15 (K): ----- 0.254 ----- ----- ----- 0.100 RESID 16 (A): ----- 0.064 ----- ----- ----- -0.189 RESID 17 (W): ----- 0.118 ----- ----- ----- -0.299 RESID 18 (E): ----- -0.118 ----- ----- ----- -0.508 RESID 19 (I): ----- 0.071 ----- ----- ----- -0.592 RESID 20 (R): ----- 0.045 ----- ----- ----- 0.140 RESID 21 (A): ----- -0.028 ----- ----- ----- -0.187 RESID 22 (K): ----- 0.004 ----- ----- ----- 0.115 RESID 23 (L): ----- 0.155 ----- ----- ----- 0.152 RESID 24 (K): ----- 0.017 ----- ----- ----- 0.228 RESID 25 (E): ----- -0.027 ----- ----- ----- 0.338 RESID 26 (Y): ----- -0.091 ----- ----- ----- 0.366 RESID 27 (G): ----- ----- ----- ----- ----- 0.067 RESID 28 (R): ----- 0.048 ----- ----- ----- -0.181 RESID 29 (T): ----- -0.385 ----- ----- ----- -0.334 RESID 30 (F): ----- 0.185 ----- ----- ----- -0.423 RESID 31 (Q): ----- 0.188 ----- ----- ----- -0.396 RESID 32 (Y): ----- 0.191 ----- ----- ----- 0.365 RESID 33 (V): ----- 0.084 ----- ----- ----- 0.259 RESID 34 (K): ----- -0.161 ----- ----- ----- 0.595 RESID 35 (D): ----- 0.003 ----- ----- ----- 0.371 RESID 36 (W): ----- 0.027 ----- ----- ----- -0.049 RESID 37 (I): ----- -0.516 ----- ----- ----- -0.907 RESID 38 (S): ----- -0.309 ----- ----- ----- -0.655 RESID 39 (K): ----- -0.247 ----- ----- ----- 0.014 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: 39 Average Difference: 0.071 +/- 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: 0.380 ppm Count: 37 Average Difference: -0.006 +/- 0.385 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.136 0.357 RESID 2 (K): H 7.980 7.980 8.195 -0.215 RESID 3 (V): HA 4.069 4.069 4.239 -0.170 RESID 3 (V): H 8.270 8.270 7.601 0.669 RESID 4 (H): HA 4.690 4.690 4.531 0.159 RESID 4 (H): H 8.622 8.622 8.296 0.326 RESID 5 (R): HA 4.319 4.319 4.116 0.203 RESID 5 (R): H 8.451 8.451 8.597 -0.146 RESID 6 (M): HA 4.741 4.741 4.215 0.526 RESID 6 (M): H 8.506 8.506 8.528 -0.022 RESID 7 (P): HA 4.401 4.401 3.896 0.505 RESID 8 (K): HA 4.233 4.233 4.336 -0.103 RESID 8 (K): H 8.396 8.396 7.561 0.835 RESID 9 (G): H 8.417 8.417 8.280 0.137 RESID 10 (V): HA 4.123 4.123 4.064 0.059 RESID 10 (V): H 7.860 7.860 7.932 -0.072 RESID 11 (V): HA 4.086 4.086 4.242 -0.156 RESID 11 (V): H 8.273 8.273 8.399 -0.126 RESID 12 (L): HA 4.385 4.385 4.414 -0.029 RESID 12 (L): H 8.341 8.341 8.196 0.145 RESID 13 (V): HA 4.149 4.149 4.235 -0.086 RESID 13 (V): H 8.102 8.102 7.924 0.178 RESID 14 (G): H 8.418 8.418 8.612 -0.194 RESID 15 (K): HA 4.169 4.169 4.089 0.080 RESID 15 (K): H 8.308 8.308 8.581 -0.273 RESID 16 (A): HA 4.131 4.131 4.185 -0.054 RESID 16 (A): H 8.374 8.374 8.596 -0.222 RESID 17 (W): HA 4.490 4.490 4.362 0.128 RESID 17 (W): H 7.811 7.811 7.674 0.137 RESID 18 (E): HA 4.046 4.046 4.033 0.013 RESID 18 (E): H 7.810 7.810 7.637 0.173 RESID 19 (I): HA 3.935 3.935 3.823 0.112 RESID 19 (I): H 7.907 7.907 8.517 -0.610 RESID 20 (R): HA 4.135 4.135 4.075 0.060 RESID 20 (R): H 8.041 8.041 7.826 0.215 RESID 21 (A): HA 4.149 4.149 4.110 0.039 RESID 21 (A): H 8.045 8.045 8.258 -0.213 RESID 22 (K): HA 4.167 4.167 4.151 0.016 RESID 22 (K): H 8.114 8.114 8.031 0.083 RESID 23 (L): HA 4.239 4.239 4.164 0.075 RESID 23 (L): H 8.005 8.005 7.824 0.181 RESID 24 (K): HA 4.198 4.198 3.986 0.212 RESID 24 (K): H 8.010 8.010 7.896 0.114 RESID 25 (E): HA 4.181 4.181 4.113 0.068 RESID 25 (E): H 8.104 8.104 7.879 0.225 RESID 26 (Y): HA 4.506 4.506 4.435 0.071 RESID 26 (Y): H 8.086 8.086 8.143 -0.057 RESID 27 (G): H 8.264 8.264 7.622 0.642 RESID 28 (R): HA 4.336 4.336 4.225 0.111 RESID 28 (R): H 8.080 8.080 7.317 0.763 RESID 29 (T): HA 4.265 4.265 4.394 -0.129 RESID 29 (T): H 8.053 8.053 8.094 -0.041 RESID 30 (F): HA 4.491 4.491 3.966 0.525 RESID 30 (F): H 8.154 8.154 8.298 -0.144 RESID 31 (Q): HA 4.181 4.181 4.258 -0.077 RESID 31 (Q): H 8.157 8.157 8.841 -0.684 RESID 32 (Y): HA 4.529 4.529 4.353 0.176 RESID 32 (Y): H 8.146 8.146 8.300 -0.154 RESID 33 (V): HA 3.949 3.949 3.687 0.262 RESID 33 (V): H 7.885 7.885 7.713 0.172 RESID 34 (K): HA 4.104 4.104 4.096 0.008 RESID 34 (K): H 8.189 8.189 8.302 -0.113 RESID 35 (D): HA 4.528 4.528 4.540 -0.012 RESID 35 (D): H 8.168 8.168 8.055 0.113 RESID 36 (W): HA 4.591 4.591 4.459 0.132 RESID 36 (W): H 7.922 7.922 7.818 0.104 RESID 37 (I): HA 4.051 4.051 4.533 -0.482 RESID 37 (I): H 7.779 7.779 7.849 -0.070 RESID 38 (S): HA 4.315 4.315 4.735 -0.420 RESID 38 (S): H 8.130 8.130 8.471 -0.341 RESID 39 (K): HA 4.563 4.563 4.784 -0.221 RESID 39 (K): H 8.151 8.151 8.167 -0.016 N HA C CA CB H RESID 3 (V): ----- -0.170 ----- ----- ----- 0.669 RESID 4 (H): ----- 0.159 ----- ----- ----- 0.326 RESID 5 (R): ----- 0.203 ----- ----- ----- -0.146 RESID 6 (M): ----- 0.526 ----- ----- ----- -0.022 RESID 7 (P): ----- 0.505 ----- ----- ----- ----- RESID 8 (K): ----- -0.103 ----- ----- ----- 0.835 RESID 9 (G): ----- ----- ----- ----- ----- 0.137 RESID 10 (V): ----- 0.059 ----- ----- ----- -0.072 RESID 11 (V): ----- -0.156 ----- ----- ----- -0.126 RESID 12 (L): ----- -0.029 ----- ----- ----- 0.145 RESID 13 (V): ----- -0.086 ----- ----- ----- 0.178 RESID 14 (G): ----- ----- ----- ----- ----- -0.194 RESID 15 (K): ----- 0.080 ----- ----- ----- -0.273 RESID 16 (A): ----- -0.054 ----- ----- ----- -0.222 RESID 17 (W): ----- 0.128 ----- ----- ----- 0.137 RESID 18 (E): ----- 0.013 ----- ----- ----- 0.173 RESID 19 (I): ----- 0.112 ----- ----- ----- -0.610 RESID 20 (R): ----- 0.060 ----- ----- ----- 0.215 RESID 21 (A): ----- 0.039 ----- ----- ----- -0.213 RESID 22 (K): ----- 0.016 ----- ----- ----- 0.083 RESID 23 (L): ----- 0.075 ----- ----- ----- 0.181 RESID 24 (K): ----- 0.212 ----- ----- ----- 0.114 RESID 25 (E): ----- 0.068 ----- ----- ----- 0.225 RESID 26 (Y): ----- 0.071 ----- ----- ----- -0.057 RESID 27 (G): ----- ----- ----- ----- ----- 0.642 RESID 28 (R): ----- 0.111 ----- ----- ----- 0.763 RESID 29 (T): ----- -0.129 ----- ----- ----- -0.041 RESID 30 (F): ----- 0.525 ----- ----- ----- -0.144 RESID 31 (Q): ----- -0.077 ----- ----- ----- -0.684 RESID 32 (Y): ----- 0.176 ----- ----- ----- -0.154 RESID 33 (V): ----- 0.262 ----- ----- ----- 0.172 RESID 34 (K): ----- 0.008 ----- ----- ----- -0.113 RESID 35 (D): ----- -0.012 ----- ----- ----- 0.113 RESID 36 (W): ----- 0.132 ----- ----- ----- 0.104 RESID 37 (I): ----- -0.482 ----- ----- ----- -0.070 RESID 38 (S): ----- -0.420 ----- ----- ----- -0.341 RESID 39 (K): ----- -0.221 ----- ----- ----- -0.016 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 39 Average Difference: -0.048 +/- 0.216 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: 0.324 ppm Count: 37 Average Difference: -0.040 +/- 0.326 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.494 4.494 4.484 0.010 RESID 2 (K): H 7.980 7.980 8.148 -0.168 RESID 3 (V): HA 4.069 4.069 3.950 0.119 RESID 3 (V): H 8.270 8.270 8.602 -0.332 RESID 4 (H): HA 4.690 4.690 4.255 0.435 RESID 4 (H): H 8.622 8.622 7.550 1.072 RESID 5 (R): HA 4.319 4.319 4.379 -0.060 RESID 5 (R): H 8.451 8.451 8.854 -0.403 RESID 6 (M): HA 4.741 4.741 4.918 -0.177 RESID 6 (M): H 8.506 8.506 7.990 0.516 RESID 7 (P): HA 4.401 4.401 4.711 -0.310 RESID 8 (K): HA 4.233 4.233 4.440 -0.207 RESID 8 (K): H 8.396 8.396 8.052 0.344 RESID 9 (G): H 8.417 8.417 8.250 0.167 RESID 10 (V): HA 4.123 4.123 4.463 -0.340 RESID 10 (V): H 7.860 7.860 7.863 -0.003 RESID 11 (V): HA 4.086 4.086 4.100 -0.014 RESID 11 (V): H 8.273 8.273 7.533 0.740 RESID 12 (L): HA 4.385 4.385 4.368 0.017 RESID 12 (L): H 8.341 8.341 7.812 0.529 RESID 13 (V): HA 4.149 4.149 4.479 -0.330 RESID 13 (V): H 8.102 8.102 7.855 0.247 RESID 14 (G): H 8.418 8.418 8.899 -0.481 RESID 15 (K): HA 4.169 4.169 4.632 -0.463 RESID 15 (K): H 8.308 8.308 7.841 0.467 RESID 16 (A): HA 4.131 4.131 4.179 -0.048 RESID 16 (A): H 8.374 8.374 8.466 -0.092 RESID 17 (W): HA 4.490 4.490 4.320 0.170 RESID 17 (W): H 7.811 7.811 8.247 -0.436 RESID 18 (E): HA 4.046 4.046 4.168 -0.122 RESID 18 (E): H 7.810 7.810 7.505 0.305 RESID 19 (I): HA 3.935 3.935 3.740 0.195 RESID 19 (I): H 7.907 7.907 8.407 -0.500 RESID 20 (R): HA 4.135 4.135 4.127 0.008 RESID 20 (R): H 8.041 8.041 7.935 0.106 RESID 21 (A): HA 4.149 4.149 4.233 -0.084 RESID 21 (A): H 8.045 8.045 7.628 0.417 RESID 22 (K): HA 4.167 4.167 4.109 0.058 RESID 22 (K): H 8.114 8.114 8.273 -0.159 RESID 23 (L): HA 4.239 4.239 4.085 0.154 RESID 23 (L): H 8.005 8.005 7.838 0.167 RESID 24 (K): HA 4.198 4.198 4.027 0.171 RESID 24 (K): H 8.010 8.010 7.642 0.368 RESID 25 (E): HA 4.181 4.181 4.168 0.013 RESID 25 (E): H 8.104 8.104 7.645 0.459 RESID 26 (Y): HA 4.506 4.506 4.553 -0.047 RESID 26 (Y): H 8.086 8.086 7.456 0.630 RESID 27 (G): H 8.264 8.264 8.479 -0.215 RESID 28 (R): HA 4.336 4.336 4.290 0.046 RESID 28 (R): H 8.080 8.080 8.090 -0.010 RESID 29 (T): HA 4.265 4.265 4.306 -0.041 RESID 29 (T): H 8.053 8.053 7.822 0.231 RESID 30 (F): HA 4.491 4.491 4.486 0.005 RESID 30 (F): H 8.154 8.154 7.547 0.607 RESID 31 (Q): HA 4.181 4.181 4.354 -0.173 RESID 31 (Q): H 8.157 8.157 7.844 0.313 RESID 32 (Y): HA 4.529 4.529 3.864 0.665 RESID 32 (Y): H 8.146 8.146 6.999 1.147 RESID 33 (V): HA 3.949 3.949 3.487 0.462 RESID 33 (V): H 7.885 7.885 7.942 -0.057 RESID 34 (K): HA 4.104 4.104 3.974 0.130 RESID 34 (K): H 8.189 8.189 7.971 0.218 RESID 35 (D): HA 4.528 4.528 4.519 0.009 RESID 35 (D): H 8.168 8.168 8.077 0.091 RESID 36 (W): HA 4.591 4.591 4.453 0.138 RESID 36 (W): H 7.922 7.922 8.051 -0.129 RESID 37 (I): HA 4.051 4.051 4.564 -0.513 RESID 37 (I): H 7.779 7.779 7.555 0.224 RESID 38 (S): HA 4.315 4.315 4.409 -0.094 RESID 38 (S): H 8.130 8.130 7.715 0.415 RESID 39 (K): HA 4.563 4.563 4.285 0.278 RESID 39 (K): H 8.151 8.151 8.510 -0.359 N HA C CA CB H RESID 3 (V): ----- 0.119 ----- ----- ----- -0.332 RESID 4 (H): ----- 0.435 ----- ----- ----- 1.072 RESID 5 (R): ----- -0.060 ----- ----- ----- -0.403 RESID 6 (M): ----- -0.177 ----- ----- ----- 0.516 RESID 7 (P): ----- -0.310 ----- ----- ----- ----- RESID 8 (K): ----- -0.207 ----- ----- ----- 0.344 RESID 9 (G): ----- ----- ----- ----- ----- 0.167 RESID 10 (V): ----- -0.340 ----- ----- ----- -0.003 RESID 11 (V): ----- -0.014 ----- ----- ----- 0.740 RESID 12 (L): ----- 0.017 ----- ----- ----- 0.529 RESID 13 (V): ----- -0.330 ----- ----- ----- 0.247 RESID 14 (G): ----- ----- ----- ----- ----- -0.481 RESID 15 (K): ----- -0.463 ----- ----- ----- 0.467 RESID 16 (A): ----- -0.048 ----- ----- ----- -0.092 RESID 17 (W): ----- 0.170 ----- ----- ----- -0.436 RESID 18 (E): ----- -0.122 ----- ----- ----- 0.305 RESID 19 (I): ----- 0.195 ----- ----- ----- -0.500 RESID 20 (R): ----- 0.008 ----- ----- ----- 0.106 RESID 21 (A): ----- -0.084 ----- ----- ----- 0.417 RESID 22 (K): ----- 0.058 ----- ----- ----- -0.159 RESID 23 (L): ----- 0.154 ----- ----- ----- 0.167 RESID 24 (K): ----- 0.171 ----- ----- ----- 0.368 RESID 25 (E): ----- 0.013 ----- ----- ----- 0.459 RESID 26 (Y): ----- -0.047 ----- ----- ----- 0.630 RESID 27 (G): ----- ----- ----- ----- ----- -0.215 RESID 28 (R): ----- 0.046 ----- ----- ----- -0.010 RESID 29 (T): ----- -0.041 ----- ----- ----- 0.231 RESID 30 (F): ----- 0.005 ----- ----- ----- 0.607 RESID 31 (Q): ----- -0.173 ----- ----- ----- 0.313 RESID 32 (Y): ----- 0.665 ----- ----- ----- 1.147 RESID 33 (V): ----- 0.462 ----- ----- ----- -0.057 RESID 34 (K): ----- 0.130 ----- ----- ----- 0.218 RESID 35 (D): ----- 0.009 ----- ----- ----- 0.091 RESID 36 (W): ----- 0.138 ----- ----- ----- -0.129 RESID 37 (I): ----- -0.513 ----- ----- ----- 0.224 RESID 38 (S): ----- -0.094 ----- ----- ----- 0.415 RESID 39 (K): ----- 0.278 ----- ----- ----- -0.359 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 39 Average Difference: 0.021 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 37 Average Difference: -0.174 +/- 0.405 ppm