For BMRB entry 19292: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 3.847 0.766 RESID 3 (P): HA 4.844 4.844 4.717 0.127 RESID 4 (P): HA 4.330 4.330 4.381 -0.051 RESID 5 (G): H 8.821 8.821 8.519 0.302 RESID 6 (W): HA 5.184 5.184 4.698 0.486 RESID 6 (W): H 7.389 7.389 7.663 -0.274 RESID 7 (E): HA 4.799 4.799 4.751 0.048 RESID 7 (E): H 9.767 9.767 8.806 0.961 RESID 8 (K): HA 4.284 4.284 3.972 0.312 RESID 8 (K): H 8.990 8.990 8.639 0.351 RESID 9 (R): HA 4.364 4.364 4.363 0.001 RESID 9 (R): H 8.830 8.830 8.541 0.289 RESID 10 (M): HA 5.072 5.072 4.862 0.210 RESID 10 (M): H 8.066 8.066 8.033 0.033 RESID 11 (F): HA 4.860 4.860 4.902 -0.042 RESID 11 (F): H 9.054 9.054 9.181 -0.127 RESID 12 (A): HA 4.170 4.170 4.060 0.110 RESID 12 (A): H 9.244 9.244 8.835 0.409 RESID 13 (N): HA 4.550 4.550 4.617 -0.067 RESID 13 (N): H 7.710 7.710 8.081 -0.371 RESID 14 (G): H 8.469 8.469 8.269 0.200 RESID 15 (T): HA 4.377 4.377 4.620 -0.243 RESID 15 (T): H 8.072 8.072 7.999 0.073 RESID 16 (V): HA 4.573 4.573 4.480 0.093 RESID 16 (V): H 8.753 8.753 8.666 0.087 RESID 17 (Y): HA 4.844 4.844 4.994 -0.150 RESID 17 (Y): H 8.526 8.526 8.229 0.297 RESID 18 (Y): HA 5.223 5.223 5.256 -0.033 RESID 18 (Y): H 9.116 9.116 9.254 -0.138 RESID 19 (F): HA 5.592 5.592 5.408 0.184 RESID 19 (F): H 9.319 9.319 9.570 -0.251 RESID 20 (N): HA 4.398 4.398 4.286 0.112 RESID 20 (N): H 8.181 8.181 8.316 -0.135 RESID 21 (H): HA 4.144 4.144 4.716 -0.572 RESID 21 (H): H 8.183 8.183 8.065 0.118 RESID 22 (I): HA 3.845 3.845 4.274 -0.429 RESID 22 (I): H 8.356 8.356 7.792 0.564 RESID 23 (T): HA 4.082 4.082 4.309 -0.227 RESID 23 (T): H 7.365 7.365 7.696 -0.331 RESID 24 (N): HA 4.112 4.112 3.405 0.707 RESID 24 (N): H 8.066 8.066 8.467 -0.401 RESID 25 (A): HA 4.430 4.430 4.130 0.300 RESID 25 (A): H 7.133 7.133 7.062 0.071 RESID 26 (S): HA 6.051 6.051 5.636 0.415 RESID 26 (S): H 8.402 8.402 8.334 0.068 RESID 27 (Q): HA 4.935 4.935 4.516 0.419 RESID 27 (Q): H 9.440 9.440 9.321 0.119 RESID 28 (F): HA 4.845 4.845 4.852 -0.007 RESID 28 (F): H 8.987 8.987 8.671 0.316 RESID 29 (E): HA 4.335 4.335 4.109 0.226 RESID 29 (E): H 8.173 8.173 7.991 0.182 RESID 30 (R): HA 2.648 2.648 3.805 -1.157 RESID 30 (R): H 8.596 8.596 8.130 0.466 RESID 31 (P): HA 3.873 3.873 4.580 -0.707 RESID 32 (S): HA 4.288 4.288 4.290 -0.002 RESID 32 (S): H 8.242 8.242 8.684 -0.442 N HA C CA CB H RESID 3 (P): ----- 0.127 ----- ----- ----- ----- RESID 4 (P): ----- -0.051 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.302 RESID 6 (W): ----- 0.486 ----- ----- ----- -0.274 RESID 7 (E): ----- 0.048 ----- ----- ----- 0.961 RESID 8 (K): ----- 0.312 ----- ----- ----- 0.351 RESID 9 (R): ----- 0.001 ----- ----- ----- 0.289 RESID 10 (M): ----- 0.210 ----- ----- ----- 0.033 RESID 11 (F): ----- -0.042 ----- ----- ----- -0.127 RESID 12 (A): ----- 0.110 ----- ----- ----- 0.409 RESID 13 (N): ----- -0.067 ----- ----- ----- -0.371 RESID 14 (G): ----- ----- ----- ----- ----- 0.200 RESID 15 (T): ----- -0.243 ----- ----- ----- 0.073 RESID 16 (V): ----- 0.093 ----- ----- ----- 0.087 RESID 17 (Y): ----- -0.150 ----- ----- ----- 0.297 RESID 18 (Y): ----- -0.033 ----- ----- ----- -0.138 RESID 19 (F): ----- 0.184 ----- ----- ----- -0.251 RESID 20 (N): ----- 0.112 ----- ----- ----- -0.135 RESID 21 (H): ----- -0.572 ----- ----- ----- 0.118 RESID 22 (I): ----- -0.429 ----- ----- ----- 0.564 RESID 23 (T): ----- -0.227 ----- ----- ----- -0.331 RESID 24 (N): ----- 0.707 ----- ----- ----- -0.401 RESID 25 (A): ----- 0.300 ----- ----- ----- 0.071 RESID 26 (S): ----- 0.415 ----- ----- ----- 0.068 RESID 27 (Q): ----- 0.419 ----- ----- ----- 0.119 RESID 28 (F): ----- -0.007 ----- ----- ----- 0.316 RESID 29 (E): ----- 0.226 ----- ----- ----- 0.182 RESID 30 (R): ----- -1.157 ----- ----- ----- 0.466 RESID 31 (P): ----- -0.707 ----- ----- ----- ----- RESID 32 (S): ----- -0.002 ----- ----- ----- -0.442 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 33 Average Difference: -0.046 +/- 0.404 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: 0.335 ppm Count: 27 Average Difference: -0.090 +/- 0.329 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.618 -0.005 RESID 3 (P): HA 4.844 4.844 4.666 0.178 RESID 4 (P): HA 4.330 4.330 4.284 0.046 RESID 5 (G): H 8.821 8.821 8.601 0.220 RESID 6 (W): HA 5.184 5.184 4.951 0.233 RESID 6 (W): H 7.389 7.389 8.211 -0.822 RESID 7 (E): HA 4.799 4.799 4.932 -0.133 RESID 7 (E): H 9.767 9.767 9.248 0.519 RESID 8 (K): HA 4.284 4.284 4.624 -0.340 RESID 8 (K): H 8.990 8.990 8.609 0.381 RESID 9 (R): HA 4.364 4.364 4.471 -0.107 RESID 9 (R): H 8.830 8.830 8.706 0.124 RESID 10 (M): HA 5.072 5.072 4.673 0.399 RESID 10 (M): H 8.066 8.066 8.191 -0.125 RESID 11 (F): HA 4.860 4.860 4.709 0.151 RESID 11 (F): H 9.054 9.054 9.212 -0.158 RESID 12 (A): HA 4.170 4.170 4.104 0.066 RESID 12 (A): H 9.244 9.244 8.784 0.460 RESID 13 (N): HA 4.550 4.550 4.727 -0.177 RESID 13 (N): H 7.710 7.710 7.950 -0.240 RESID 14 (G): H 8.469 8.469 8.458 0.011 RESID 15 (T): HA 4.377 4.377 4.737 -0.360 RESID 15 (T): H 8.072 8.072 8.136 -0.064 RESID 16 (V): HA 4.573 4.573 4.850 -0.277 RESID 16 (V): H 8.753 8.753 8.640 0.113 RESID 17 (Y): HA 4.844 4.844 4.957 -0.113 RESID 17 (Y): H 8.526 8.526 8.166 0.360 RESID 18 (Y): HA 5.223 5.223 5.605 -0.382 RESID 18 (Y): H 9.116 9.116 9.309 -0.193 RESID 19 (F): HA 5.592 5.592 5.448 0.144 RESID 19 (F): H 9.319 9.319 9.703 -0.384 RESID 20 (N): HA 4.398 4.398 4.448 -0.050 RESID 20 (N): H 8.181 8.181 8.207 -0.026 RESID 21 (H): HA 4.144 4.144 4.746 -0.602 RESID 21 (H): H 8.183 8.183 8.678 -0.495 RESID 22 (I): HA 3.845 3.845 4.145 -0.300 RESID 22 (I): H 8.356 8.356 8.255 0.101 RESID 23 (T): HA 4.082 4.082 4.228 -0.146 RESID 23 (T): H 7.365 7.365 8.120 -0.755 RESID 24 (N): HA 4.112 4.112 3.748 0.364 RESID 24 (N): H 8.066 8.066 8.262 -0.196 RESID 25 (A): HA 4.430 4.430 4.185 0.245 RESID 25 (A): H 7.133 7.133 7.147 -0.014 RESID 26 (S): HA 6.051 6.051 5.748 0.303 RESID 26 (S): H 8.402 8.402 8.309 0.093 RESID 27 (Q): HA 4.935 4.935 4.699 0.236 RESID 27 (Q): H 9.440 9.440 9.171 0.269 RESID 28 (F): HA 4.845 4.845 4.680 0.165 RESID 28 (F): H 8.987 8.987 9.062 -0.075 RESID 29 (E): HA 4.335 4.335 4.217 0.118 RESID 29 (E): H 8.173 8.173 8.525 -0.352 RESID 30 (R): HA 2.648 2.648 4.003 -1.355 RESID 30 (R): H 8.596 8.596 8.461 0.135 RESID 31 (P): HA 3.873 3.873 4.523 -0.650 RESID 32 (S): HA 4.288 4.288 3.976 0.312 RESID 32 (S): H 8.242 8.242 8.373 -0.131 N HA C CA CB H RESID 3 (P): ----- 0.178 ----- ----- ----- ----- RESID 4 (P): ----- 0.046 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.220 RESID 6 (W): ----- 0.233 ----- ----- ----- -0.822 RESID 7 (E): ----- -0.133 ----- ----- ----- 0.519 RESID 8 (K): ----- -0.340 ----- ----- ----- 0.381 RESID 9 (R): ----- -0.107 ----- ----- ----- 0.124 RESID 10 (M): ----- 0.399 ----- ----- ----- -0.125 RESID 11 (F): ----- 0.151 ----- ----- ----- -0.158 RESID 12 (A): ----- 0.066 ----- ----- ----- 0.460 RESID 13 (N): ----- -0.177 ----- ----- ----- -0.240 RESID 14 (G): ----- ----- ----- ----- ----- 0.011 RESID 15 (T): ----- -0.360 ----- ----- ----- -0.064 RESID 16 (V): ----- -0.277 ----- ----- ----- 0.113 RESID 17 (Y): ----- -0.113 ----- ----- ----- 0.360 RESID 18 (Y): ----- -0.382 ----- ----- ----- -0.193 RESID 19 (F): ----- 0.144 ----- ----- ----- -0.384 RESID 20 (N): ----- -0.050 ----- ----- ----- -0.026 RESID 21 (H): ----- -0.602 ----- ----- ----- -0.495 RESID 22 (I): ----- -0.300 ----- ----- ----- 0.101 RESID 23 (T): ----- -0.146 ----- ----- ----- -0.755 RESID 24 (N): ----- 0.364 ----- ----- ----- -0.196 RESID 25 (A): ----- 0.245 ----- ----- ----- -0.014 RESID 26 (S): ----- 0.303 ----- ----- ----- 0.093 RESID 27 (Q): ----- 0.236 ----- ----- ----- 0.269 RESID 28 (F): ----- 0.165 ----- ----- ----- -0.075 RESID 29 (E): ----- 0.118 ----- ----- ----- -0.352 RESID 30 (R): ----- -1.355 ----- ----- ----- 0.135 RESID 31 (P): ----- -0.650 ----- ----- ----- ----- RESID 32 (S): ----- 0.312 ----- ----- ----- -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: 0.400 ppm Count: 33 Average Difference: 0.008 +/- 0.406 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: 0.328 ppm Count: 27 Average Difference: 0.046 +/- 0.331 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.445 0.168 RESID 3 (P): HA 4.844 4.844 4.814 0.030 RESID 4 (P): HA 4.330 4.330 4.255 0.075 RESID 5 (G): H 8.821 8.821 8.503 0.318 RESID 6 (W): HA 5.184 5.184 4.911 0.273 RESID 6 (W): H 7.389 7.389 7.669 -0.280 RESID 7 (E): HA 4.799 4.799 4.957 -0.158 RESID 7 (E): H 9.767 9.767 9.123 0.644 RESID 8 (K): HA 4.284 4.284 3.400 0.884 RESID 8 (K): H 8.990 8.990 8.588 0.402 RESID 9 (R): HA 4.364 4.364 4.396 -0.032 RESID 9 (R): H 8.830 8.830 8.495 0.335 RESID 10 (M): HA 5.072 5.072 4.833 0.239 RESID 10 (M): H 8.066 8.066 8.143 -0.077 RESID 11 (F): HA 4.860 4.860 4.753 0.107 RESID 11 (F): H 9.054 9.054 9.310 -0.256 RESID 12 (A): HA 4.170 4.170 4.097 0.073 RESID 12 (A): H 9.244 9.244 8.785 0.459 RESID 13 (N): HA 4.550 4.550 4.628 -0.078 RESID 13 (N): H 7.710 7.710 8.088 -0.378 RESID 14 (G): H 8.469 8.469 8.229 0.240 RESID 15 (T): HA 4.377 4.377 4.586 -0.209 RESID 15 (T): H 8.072 8.072 7.942 0.130 RESID 16 (V): HA 4.573 4.573 4.733 -0.160 RESID 16 (V): H 8.753 8.753 8.693 0.060 RESID 17 (Y): HA 4.844 4.844 5.110 -0.266 RESID 17 (Y): H 8.526 8.526 8.468 0.058 RESID 18 (Y): HA 5.223 5.223 5.311 -0.088 RESID 18 (Y): H 9.116 9.116 9.399 -0.283 RESID 19 (F): HA 5.592 5.592 5.403 0.189 RESID 19 (F): H 9.319 9.319 9.542 -0.223 RESID 20 (N): HA 4.398 4.398 4.046 0.352 RESID 20 (N): H 8.181 8.181 8.500 -0.319 RESID 21 (H): HA 4.144 4.144 4.615 -0.471 RESID 21 (H): H 8.183 8.183 8.381 -0.198 RESID 22 (I): HA 3.845 3.845 4.180 -0.335 RESID 22 (I): H 8.356 8.356 7.669 0.687 RESID 23 (T): HA 4.082 4.082 4.281 -0.199 RESID 23 (T): H 7.365 7.365 7.611 -0.246 RESID 24 (N): HA 4.112 4.112 3.215 0.897 RESID 24 (N): H 8.066 8.066 8.458 -0.392 RESID 25 (A): HA 4.430 4.430 4.137 0.293 RESID 25 (A): H 7.133 7.133 7.116 0.017 RESID 26 (S): HA 6.051 6.051 5.724 0.327 RESID 26 (S): H 8.402 8.402 8.383 0.019 RESID 27 (Q): HA 4.935 4.935 4.492 0.443 RESID 27 (Q): H 9.440 9.440 9.421 0.019 RESID 28 (F): HA 4.845 4.845 4.682 0.163 RESID 28 (F): H 8.987 8.987 8.703 0.284 RESID 29 (E): HA 4.335 4.335 4.217 0.118 RESID 29 (E): H 8.173 8.173 8.420 -0.247 RESID 30 (R): HA 2.648 2.648 3.673 -1.025 RESID 30 (R): H 8.596 8.596 7.776 0.820 RESID 31 (P): HA 3.873 3.873 4.060 -0.187 RESID 32 (S): HA 4.288 4.288 4.346 -0.058 RESID 32 (S): H 8.242 8.242 8.089 0.153 N HA C CA CB H RESID 3 (P): ----- 0.030 ----- ----- ----- ----- RESID 4 (P): ----- 0.075 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.318 RESID 6 (W): ----- 0.273 ----- ----- ----- -0.280 RESID 7 (E): ----- -0.158 ----- ----- ----- 0.644 RESID 8 (K): ----- 0.884 ----- ----- ----- 0.402 RESID 9 (R): ----- -0.032 ----- ----- ----- 0.335 RESID 10 (M): ----- 0.239 ----- ----- ----- -0.077 RESID 11 (F): ----- 0.107 ----- ----- ----- -0.256 RESID 12 (A): ----- 0.073 ----- ----- ----- 0.459 RESID 13 (N): ----- -0.078 ----- ----- ----- -0.378 RESID 14 (G): ----- ----- ----- ----- ----- 0.240 RESID 15 (T): ----- -0.209 ----- ----- ----- 0.130 RESID 16 (V): ----- -0.160 ----- ----- ----- 0.060 RESID 17 (Y): ----- -0.266 ----- ----- ----- 0.058 RESID 18 (Y): ----- -0.088 ----- ----- ----- -0.283 RESID 19 (F): ----- 0.189 ----- ----- ----- -0.223 RESID 20 (N): ----- 0.352 ----- ----- ----- -0.319 RESID 21 (H): ----- -0.471 ----- ----- ----- -0.198 RESID 22 (I): ----- -0.335 ----- ----- ----- 0.687 RESID 23 (T): ----- -0.199 ----- ----- ----- -0.246 RESID 24 (N): ----- 0.897 ----- ----- ----- -0.392 RESID 25 (A): ----- 0.293 ----- ----- ----- 0.017 RESID 26 (S): ----- 0.327 ----- ----- ----- 0.019 RESID 27 (Q): ----- 0.443 ----- ----- ----- 0.019 RESID 28 (F): ----- 0.163 ----- ----- ----- 0.284 RESID 29 (E): ----- 0.118 ----- ----- ----- -0.247 RESID 30 (R): ----- -1.025 ----- ----- ----- 0.820 RESID 31 (P): ----- -0.187 ----- ----- ----- ----- RESID 32 (S): ----- -0.058 ----- ----- ----- 0.153 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 33 Average Difference: -0.074 +/- 0.379 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: 0.343 ppm Count: 27 Average Difference: -0.065 +/- 0.343 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.280 0.333 RESID 3 (P): HA 4.844 4.844 4.564 0.280 RESID 4 (P): HA 4.330 4.330 4.362 -0.032 RESID 5 (G): H 8.821 8.821 8.510 0.311 RESID 6 (W): HA 5.184 5.184 4.724 0.460 RESID 6 (W): H 7.389 7.389 7.731 -0.342 RESID 7 (E): HA 4.799 4.799 4.859 -0.060 RESID 7 (E): H 9.767 9.767 8.776 0.991 RESID 8 (K): HA 4.284 4.284 3.851 0.433 RESID 8 (K): H 8.990 8.990 8.744 0.246 RESID 9 (R): HA 4.364 4.364 4.403 -0.039 RESID 9 (R): H 8.830 8.830 8.567 0.263 RESID 10 (M): HA 5.072 5.072 4.965 0.107 RESID 10 (M): H 8.066 8.066 8.070 -0.004 RESID 11 (F): HA 4.860 4.860 4.906 -0.046 RESID 11 (F): H 9.054 9.054 9.159 -0.105 RESID 12 (A): HA 4.170 4.170 4.083 0.087 RESID 12 (A): H 9.244 9.244 8.917 0.327 RESID 13 (N): HA 4.550 4.550 4.660 -0.110 RESID 13 (N): H 7.710 7.710 8.228 -0.518 RESID 14 (G): H 8.469 8.469 8.182 0.287 RESID 15 (T): HA 4.377 4.377 4.611 -0.234 RESID 15 (T): H 8.072 8.072 7.908 0.164 RESID 16 (V): HA 4.573 4.573 4.726 -0.153 RESID 16 (V): H 8.753 8.753 8.661 0.092 RESID 17 (Y): HA 4.844 4.844 5.317 -0.473 RESID 17 (Y): H 8.526 8.526 8.371 0.155 RESID 18 (Y): HA 5.223 5.223 5.062 0.161 RESID 18 (Y): H 9.116 9.116 9.277 -0.161 RESID 19 (F): HA 5.592 5.592 5.062 0.530 RESID 19 (F): H 9.319 9.319 9.394 -0.075 RESID 20 (N): HA 4.398 4.398 4.273 0.125 RESID 20 (N): H 8.181 8.181 8.193 -0.012 RESID 21 (H): HA 4.144 4.144 4.758 -0.614 RESID 21 (H): H 8.183 8.183 7.999 0.184 RESID 22 (I): HA 3.845 3.845 4.282 -0.437 RESID 22 (I): H 8.356 8.356 7.752 0.604 RESID 23 (T): HA 4.082 4.082 4.357 -0.275 RESID 23 (T): H 7.365 7.365 7.766 -0.401 RESID 24 (N): HA 4.112 4.112 3.119 0.993 RESID 24 (N): H 8.066 8.066 8.587 -0.521 RESID 25 (A): HA 4.430 4.430 4.034 0.396 RESID 25 (A): H 7.133 7.133 7.173 -0.040 RESID 26 (S): HA 6.051 6.051 5.557 0.494 RESID 26 (S): H 8.402 8.402 8.261 0.141 RESID 27 (Q): HA 4.935 4.935 4.474 0.461 RESID 27 (Q): H 9.440 9.440 9.226 0.214 RESID 28 (F): HA 4.845 4.845 4.774 0.071 RESID 28 (F): H 8.987 8.987 8.696 0.291 RESID 29 (E): HA 4.335 4.335 4.066 0.269 RESID 29 (E): H 8.173 8.173 8.031 0.142 RESID 30 (R): HA 2.648 2.648 3.612 -0.964 RESID 30 (R): H 8.596 8.596 8.146 0.450 RESID 31 (P): HA 3.873 3.873 4.078 -0.205 RESID 32 (S): HA 4.288 4.288 4.381 -0.093 RESID 32 (S): H 8.242 8.242 7.579 0.663 N HA C CA CB H RESID 3 (P): ----- 0.280 ----- ----- ----- ----- RESID 4 (P): ----- -0.032 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.311 RESID 6 (W): ----- 0.460 ----- ----- ----- -0.342 RESID 7 (E): ----- -0.060 ----- ----- ----- 0.991 RESID 8 (K): ----- 0.433 ----- ----- ----- 0.246 RESID 9 (R): ----- -0.039 ----- ----- ----- 0.263 RESID 10 (M): ----- 0.107 ----- ----- ----- -0.004 RESID 11 (F): ----- -0.046 ----- ----- ----- -0.105 RESID 12 (A): ----- 0.087 ----- ----- ----- 0.327 RESID 13 (N): ----- -0.110 ----- ----- ----- -0.518 RESID 14 (G): ----- ----- ----- ----- ----- 0.287 RESID 15 (T): ----- -0.234 ----- ----- ----- 0.164 RESID 16 (V): ----- -0.153 ----- ----- ----- 0.092 RESID 17 (Y): ----- -0.473 ----- ----- ----- 0.155 RESID 18 (Y): ----- 0.161 ----- ----- ----- -0.161 RESID 19 (F): ----- 0.530 ----- ----- ----- -0.075 RESID 20 (N): ----- 0.125 ----- ----- ----- -0.012 RESID 21 (H): ----- -0.614 ----- ----- ----- 0.184 RESID 22 (I): ----- -0.437 ----- ----- ----- 0.604 RESID 23 (T): ----- -0.275 ----- ----- ----- -0.401 RESID 24 (N): ----- 0.993 ----- ----- ----- -0.521 RESID 25 (A): ----- 0.396 ----- ----- ----- -0.040 RESID 26 (S): ----- 0.494 ----- ----- ----- 0.141 RESID 27 (Q): ----- 0.461 ----- ----- ----- 0.214 RESID 28 (F): ----- 0.071 ----- ----- ----- 0.291 RESID 29 (E): ----- 0.269 ----- ----- ----- 0.142 RESID 30 (R): ----- -0.964 ----- ----- ----- 0.450 RESID 31 (P): ----- -0.205 ----- ----- ----- ----- RESID 32 (S): ----- -0.093 ----- ----- ----- 0.663 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 33 Average Difference: -0.070 +/- 0.403 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: 0.362 ppm Count: 27 Average Difference: -0.124 +/- 0.346 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.517 0.096 RESID 3 (P): HA 4.844 4.844 4.792 0.052 RESID 4 (P): HA 4.330 4.330 4.166 0.164 RESID 5 (G): H 8.821 8.821 8.459 0.362 RESID 6 (W): HA 5.184 5.184 4.728 0.456 RESID 6 (W): H 7.389 7.389 7.636 -0.247 RESID 7 (E): HA 4.799 4.799 4.786 0.013 RESID 7 (E): H 9.767 9.767 8.772 0.995 RESID 8 (K): HA 4.284 4.284 3.231 1.053 RESID 8 (K): H 8.990 8.990 8.686 0.304 RESID 9 (R): HA 4.364 4.364 4.301 0.063 RESID 9 (R): H 8.830 8.830 8.668 0.162 RESID 10 (M): HA 5.072 5.072 4.870 0.202 RESID 10 (M): H 8.066 8.066 8.278 -0.212 RESID 11 (F): HA 4.860 4.860 4.898 -0.038 RESID 11 (F): H 9.054 9.054 9.299 -0.245 RESID 12 (A): HA 4.170 4.170 3.982 0.188 RESID 12 (A): H 9.244 9.244 8.841 0.403 RESID 13 (N): HA 4.550 4.550 4.602 -0.052 RESID 13 (N): H 7.710 7.710 8.136 -0.426 RESID 14 (G): H 8.469 8.469 8.130 0.339 RESID 15 (T): HA 4.377 4.377 4.649 -0.272 RESID 15 (T): H 8.072 8.072 7.999 0.073 RESID 16 (V): HA 4.573 4.573 4.844 -0.271 RESID 16 (V): H 8.753 8.753 8.698 0.055 RESID 17 (Y): HA 4.844 4.844 5.067 -0.223 RESID 17 (Y): H 8.526 8.526 8.717 -0.191 RESID 18 (Y): HA 5.223 5.223 5.201 0.022 RESID 18 (Y): H 9.116 9.116 9.355 -0.239 RESID 19 (F): HA 5.592 5.592 5.188 0.404 RESID 19 (F): H 9.319 9.319 9.391 -0.072 RESID 20 (N): HA 4.398 4.398 4.134 0.264 RESID 20 (N): H 8.181 8.181 8.570 -0.389 RESID 21 (H): HA 4.144 4.144 4.483 -0.339 RESID 21 (H): H 8.183 8.183 7.945 0.238 RESID 22 (I): HA 3.845 3.845 4.101 -0.256 RESID 22 (I): H 8.356 8.356 7.666 0.690 RESID 23 (T): HA 4.082 4.082 4.306 -0.224 RESID 23 (T): H 7.365 7.365 7.603 -0.238 RESID 24 (N): HA 4.112 4.112 3.507 0.605 RESID 24 (N): H 8.066 8.066 8.513 -0.447 RESID 25 (A): HA 4.430 4.430 4.268 0.162 RESID 25 (A): H 7.133 7.133 7.235 -0.102 RESID 26 (S): HA 6.051 6.051 5.654 0.397 RESID 26 (S): H 8.402 8.402 8.418 -0.016 RESID 27 (Q): HA 4.935 4.935 4.719 0.216 RESID 27 (Q): H 9.440 9.440 9.162 0.278 RESID 28 (F): HA 4.845 4.845 4.720 0.125 RESID 28 (F): H 8.987 8.987 8.955 0.032 RESID 29 (E): HA 4.335 4.335 4.271 0.064 RESID 29 (E): H 8.173 8.173 8.447 -0.274 RESID 30 (R): HA 2.648 2.648 3.947 -1.299 RESID 30 (R): H 8.596 8.596 8.185 0.411 RESID 31 (P): HA 3.873 3.873 4.479 -0.606 RESID 32 (S): HA 4.288 4.288 4.438 -0.150 RESID 32 (S): H 8.242 8.242 8.490 -0.248 N HA C CA CB H RESID 3 (P): ----- 0.052 ----- ----- ----- ----- RESID 4 (P): ----- 0.164 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.362 RESID 6 (W): ----- 0.456 ----- ----- ----- -0.247 RESID 7 (E): ----- 0.013 ----- ----- ----- 0.995 RESID 8 (K): ----- 1.053 ----- ----- ----- 0.304 RESID 9 (R): ----- 0.063 ----- ----- ----- 0.162 RESID 10 (M): ----- 0.202 ----- ----- ----- -0.212 RESID 11 (F): ----- -0.038 ----- ----- ----- -0.245 RESID 12 (A): ----- 0.188 ----- ----- ----- 0.403 RESID 13 (N): ----- -0.052 ----- ----- ----- -0.426 RESID 14 (G): ----- ----- ----- ----- ----- 0.339 RESID 15 (T): ----- -0.272 ----- ----- ----- 0.073 RESID 16 (V): ----- -0.271 ----- ----- ----- 0.055 RESID 17 (Y): ----- -0.223 ----- ----- ----- -0.191 RESID 18 (Y): ----- 0.022 ----- ----- ----- -0.239 RESID 19 (F): ----- 0.404 ----- ----- ----- -0.072 RESID 20 (N): ----- 0.264 ----- ----- ----- -0.389 RESID 21 (H): ----- -0.339 ----- ----- ----- 0.238 RESID 22 (I): ----- -0.256 ----- ----- ----- 0.690 RESID 23 (T): ----- -0.224 ----- ----- ----- -0.238 RESID 24 (N): ----- 0.605 ----- ----- ----- -0.447 RESID 25 (A): ----- 0.162 ----- ----- ----- -0.102 RESID 26 (S): ----- 0.397 ----- ----- ----- -0.016 RESID 27 (Q): ----- 0.216 ----- ----- ----- 0.278 RESID 28 (F): ----- 0.125 ----- ----- ----- 0.032 RESID 29 (E): ----- 0.064 ----- ----- ----- -0.274 RESID 30 (R): ----- -1.299 ----- ----- ----- 0.411 RESID 31 (P): ----- -0.606 ----- ----- ----- ----- RESID 32 (S): ----- -0.150 ----- ----- ----- -0.248 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 33 Average Difference: -0.060 +/- 0.413 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: 0.350 ppm Count: 27 Average Difference: -0.037 +/- 0.355 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.572 0.041 RESID 3 (P): HA 4.844 4.844 4.813 0.031 RESID 4 (P): HA 4.330 4.330 4.268 0.062 RESID 5 (G): H 8.821 8.821 8.500 0.321 RESID 6 (W): HA 5.184 5.184 4.763 0.421 RESID 6 (W): H 7.389 7.389 7.632 -0.243 RESID 7 (E): HA 4.799 4.799 4.874 -0.075 RESID 7 (E): H 9.767 9.767 8.831 0.936 RESID 8 (K): HA 4.284 4.284 3.263 1.021 RESID 8 (K): H 8.990 8.990 8.720 0.270 RESID 9 (R): HA 4.364 4.364 4.276 0.088 RESID 9 (R): H 8.830 8.830 8.602 0.228 RESID 10 (M): HA 5.072 5.072 4.848 0.224 RESID 10 (M): H 8.066 8.066 8.145 -0.079 RESID 11 (F): HA 4.860 4.860 4.911 -0.051 RESID 11 (F): H 9.054 9.054 9.215 -0.161 RESID 12 (A): HA 4.170 4.170 4.075 0.095 RESID 12 (A): H 9.244 9.244 8.877 0.367 RESID 13 (N): HA 4.550 4.550 4.699 -0.149 RESID 13 (N): H 7.710 7.710 7.996 -0.286 RESID 14 (G): H 8.469 8.469 8.405 0.064 RESID 15 (T): HA 4.377 4.377 4.706 -0.329 RESID 15 (T): H 8.072 8.072 8.255 -0.183 RESID 16 (V): HA 4.573 4.573 4.778 -0.205 RESID 16 (V): H 8.753 8.753 8.935 -0.182 RESID 17 (Y): HA 4.844 4.844 5.123 -0.279 RESID 17 (Y): H 8.526 8.526 8.493 0.033 RESID 18 (Y): HA 5.223 5.223 5.220 0.003 RESID 18 (Y): H 9.116 9.116 9.358 -0.242 RESID 19 (F): HA 5.592 5.592 5.367 0.225 RESID 19 (F): H 9.319 9.319 9.460 -0.141 RESID 20 (N): HA 4.398 4.398 4.134 0.264 RESID 20 (N): H 8.181 8.181 8.416 -0.235 RESID 21 (H): HA 4.144 4.144 4.562 -0.418 RESID 21 (H): H 8.183 8.183 8.351 -0.168 RESID 22 (I): HA 3.845 3.845 4.194 -0.349 RESID 22 (I): H 8.356 8.356 7.632 0.724 RESID 23 (T): HA 4.082 4.082 4.311 -0.229 RESID 23 (T): H 7.365 7.365 7.664 -0.299 RESID 24 (N): HA 4.112 4.112 3.206 0.906 RESID 24 (N): H 8.066 8.066 8.227 -0.161 RESID 25 (A): HA 4.430 4.430 4.186 0.244 RESID 25 (A): H 7.133 7.133 7.230 -0.097 RESID 26 (S): HA 6.051 6.051 5.663 0.388 RESID 26 (S): H 8.402 8.402 8.238 0.164 RESID 27 (Q): HA 4.935 4.935 4.557 0.378 RESID 27 (Q): H 9.440 9.440 9.306 0.134 RESID 28 (F): HA 4.845 4.845 4.767 0.078 RESID 28 (F): H 8.987 8.987 8.925 0.062 RESID 29 (E): HA 4.335 4.335 4.376 -0.041 RESID 29 (E): H 8.173 8.173 8.315 -0.142 RESID 30 (R): HA 2.648 2.648 3.745 -1.097 RESID 30 (R): H 8.596 8.596 8.248 0.348 RESID 31 (P): HA 3.873 3.873 4.200 -0.327 RESID 32 (S): HA 4.288 4.288 4.179 0.109 RESID 32 (S): H 8.242 8.242 8.283 -0.041 N HA C CA CB H RESID 3 (P): ----- 0.031 ----- ----- ----- ----- RESID 4 (P): ----- 0.062 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.321 RESID 6 (W): ----- 0.421 ----- ----- ----- -0.243 RESID 7 (E): ----- -0.075 ----- ----- ----- 0.936 RESID 8 (K): ----- 1.021 ----- ----- ----- 0.270 RESID 9 (R): ----- 0.088 ----- ----- ----- 0.228 RESID 10 (M): ----- 0.224 ----- ----- ----- -0.079 RESID 11 (F): ----- -0.051 ----- ----- ----- -0.161 RESID 12 (A): ----- 0.095 ----- ----- ----- 0.367 RESID 13 (N): ----- -0.149 ----- ----- ----- -0.286 RESID 14 (G): ----- ----- ----- ----- ----- 0.064 RESID 15 (T): ----- -0.329 ----- ----- ----- -0.183 RESID 16 (V): ----- -0.205 ----- ----- ----- -0.182 RESID 17 (Y): ----- -0.279 ----- ----- ----- 0.033 RESID 18 (Y): ----- 0.003 ----- ----- ----- -0.242 RESID 19 (F): ----- 0.225 ----- ----- ----- -0.141 RESID 20 (N): ----- 0.264 ----- ----- ----- -0.235 RESID 21 (H): ----- -0.418 ----- ----- ----- -0.168 RESID 22 (I): ----- -0.349 ----- ----- ----- 0.724 RESID 23 (T): ----- -0.229 ----- ----- ----- -0.299 RESID 24 (N): ----- 0.906 ----- ----- ----- -0.161 RESID 25 (A): ----- 0.244 ----- ----- ----- -0.097 RESID 26 (S): ----- 0.388 ----- ----- ----- 0.164 RESID 27 (Q): ----- 0.378 ----- ----- ----- 0.134 RESID 28 (F): ----- 0.078 ----- ----- ----- 0.062 RESID 29 (E): ----- -0.041 ----- ----- ----- -0.142 RESID 30 (R): ----- -1.097 ----- ----- ----- 0.348 RESID 31 (P): ----- -0.327 ----- ----- ----- ----- RESID 32 (S): ----- 0.109 ----- ----- ----- -0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 33 Average Difference: -0.073 +/- 0.407 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: 0.303 ppm Count: 27 Average Difference: -0.037 +/- 0.307 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.206 0.407 RESID 3 (P): HA 4.844 4.844 4.730 0.114 RESID 4 (P): HA 4.330 4.330 4.355 -0.025 RESID 5 (G): H 8.821 8.821 8.633 0.188 RESID 6 (W): HA 5.184 5.184 4.966 0.218 RESID 6 (W): H 7.389 7.389 7.642 -0.253 RESID 7 (E): HA 4.799 4.799 4.814 -0.015 RESID 7 (E): H 9.767 9.767 9.193 0.574 RESID 8 (K): HA 4.284 4.284 3.577 0.707 RESID 8 (K): H 8.990 8.990 8.487 0.503 RESID 9 (R): HA 4.364 4.364 4.255 0.109 RESID 9 (R): H 8.830 8.830 8.568 0.262 RESID 10 (M): HA 5.072 5.072 4.718 0.354 RESID 10 (M): H 8.066 8.066 8.059 0.007 RESID 11 (F): HA 4.860 4.860 4.766 0.094 RESID 11 (F): H 9.054 9.054 8.894 0.160 RESID 12 (A): HA 4.170 4.170 4.057 0.113 RESID 12 (A): H 9.244 9.244 8.991 0.253 RESID 13 (N): HA 4.550 4.550 4.708 -0.158 RESID 13 (N): H 7.710 7.710 7.983 -0.273 RESID 14 (G): H 8.469 8.469 8.482 -0.013 RESID 15 (T): HA 4.377 4.377 4.566 -0.189 RESID 15 (T): H 8.072 8.072 8.107 -0.035 RESID 16 (V): HA 4.573 4.573 4.108 0.465 RESID 16 (V): H 8.753 8.753 8.712 0.041 RESID 17 (Y): HA 4.844 4.844 5.060 -0.216 RESID 17 (Y): H 8.526 8.526 8.544 -0.018 RESID 18 (Y): HA 5.223 5.223 5.374 -0.151 RESID 18 (Y): H 9.116 9.116 9.433 -0.317 RESID 19 (F): HA 5.592 5.592 5.400 0.192 RESID 19 (F): H 9.319 9.319 9.554 -0.235 RESID 20 (N): HA 4.398 4.398 4.107 0.291 RESID 20 (N): H 8.181 8.181 8.472 -0.291 RESID 21 (H): HA 4.144 4.144 4.603 -0.459 RESID 21 (H): H 8.183 8.183 8.663 -0.480 RESID 22 (I): HA 3.845 3.845 4.145 -0.300 RESID 22 (I): H 8.356 8.356 7.643 0.713 RESID 23 (T): HA 4.082 4.082 4.283 -0.201 RESID 23 (T): H 7.365 7.365 7.598 -0.233 RESID 24 (N): HA 4.112 4.112 3.306 0.806 RESID 24 (N): H 8.066 8.066 8.448 -0.382 RESID 25 (A): HA 4.430 4.430 4.165 0.265 RESID 25 (A): H 7.133 7.133 7.186 -0.053 RESID 26 (S): HA 6.051 6.051 5.723 0.328 RESID 26 (S): H 8.402 8.402 8.286 0.116 RESID 27 (Q): HA 4.935 4.935 4.549 0.386 RESID 27 (Q): H 9.440 9.440 9.336 0.104 RESID 28 (F): HA 4.845 4.845 4.700 0.145 RESID 28 (F): H 8.987 8.987 8.559 0.428 RESID 29 (E): HA 4.335 4.335 4.044 0.291 RESID 29 (E): H 8.173 8.173 7.862 0.311 RESID 30 (R): HA 2.648 2.648 4.404 -1.756 RESID 30 (R): H 8.596 8.596 8.331 0.265 RESID 31 (P): HA 3.873 3.873 4.478 -0.605 RESID 32 (S): HA 4.288 4.288 4.595 -0.307 RESID 32 (S): H 8.242 8.242 7.957 0.285 N HA C CA CB H RESID 3 (P): ----- 0.114 ----- ----- ----- ----- RESID 4 (P): ----- -0.025 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.188 RESID 6 (W): ----- 0.218 ----- ----- ----- -0.253 RESID 7 (E): ----- -0.015 ----- ----- ----- 0.574 RESID 8 (K): ----- 0.707 ----- ----- ----- 0.503 RESID 9 (R): ----- 0.109 ----- ----- ----- 0.262 RESID 10 (M): ----- 0.354 ----- ----- ----- 0.007 RESID 11 (F): ----- 0.094 ----- ----- ----- 0.160 RESID 12 (A): ----- 0.113 ----- ----- ----- 0.253 RESID 13 (N): ----- -0.158 ----- ----- ----- -0.273 RESID 14 (G): ----- ----- ----- ----- ----- -0.013 RESID 15 (T): ----- -0.189 ----- ----- ----- -0.035 RESID 16 (V): ----- 0.465 ----- ----- ----- 0.041 RESID 17 (Y): ----- -0.216 ----- ----- ----- -0.018 RESID 18 (Y): ----- -0.151 ----- ----- ----- -0.317 RESID 19 (F): ----- 0.192 ----- ----- ----- -0.235 RESID 20 (N): ----- 0.291 ----- ----- ----- -0.291 RESID 21 (H): ----- -0.459 ----- ----- ----- -0.480 RESID 22 (I): ----- -0.300 ----- ----- ----- 0.713 RESID 23 (T): ----- -0.201 ----- ----- ----- -0.233 RESID 24 (N): ----- 0.806 ----- ----- ----- -0.382 RESID 25 (A): ----- 0.265 ----- ----- ----- -0.053 RESID 26 (S): ----- 0.328 ----- ----- ----- 0.116 RESID 27 (Q): ----- 0.386 ----- ----- ----- 0.104 RESID 28 (F): ----- 0.145 ----- ----- ----- 0.428 RESID 29 (E): ----- 0.291 ----- ----- ----- 0.311 RESID 30 (R): ----- -1.756 ----- ----- ----- 0.265 RESID 31 (P): ----- -0.605 ----- ----- ----- ----- RESID 32 (S): ----- -0.307 ----- ----- ----- 0.285 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 33 Average Difference: -0.073 +/- 0.476 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: 0.308 ppm Count: 27 Average Difference: -0.060 +/- 0.307 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.354 0.259 RESID 3 (P): HA 4.844 4.844 4.790 0.054 RESID 4 (P): HA 4.330 4.330 4.265 0.065 RESID 5 (G): H 8.821 8.821 8.565 0.256 RESID 6 (W): HA 5.184 5.184 5.000 0.184 RESID 6 (W): H 7.389 7.389 7.583 -0.194 RESID 7 (E): HA 4.799 4.799 4.900 -0.101 RESID 7 (E): H 9.767 9.767 9.118 0.649 RESID 8 (K): HA 4.284 4.284 3.829 0.455 RESID 8 (K): H 8.990 8.990 8.654 0.336 RESID 9 (R): HA 4.364 4.364 4.325 0.039 RESID 9 (R): H 8.830 8.830 8.566 0.264 RESID 10 (M): HA 5.072 5.072 5.021 0.051 RESID 10 (M): H 8.066 8.066 7.975 0.091 RESID 11 (F): HA 4.860 4.860 4.832 0.028 RESID 11 (F): H 9.054 9.054 9.043 0.011 RESID 12 (A): HA 4.170 4.170 4.104 0.066 RESID 12 (A): H 9.244 9.244 8.992 0.252 RESID 13 (N): HA 4.550 4.550 4.738 -0.188 RESID 13 (N): H 7.710 7.710 7.912 -0.202 RESID 14 (G): H 8.469 8.469 8.413 0.056 RESID 15 (T): HA 4.377 4.377 4.562 -0.185 RESID 15 (T): H 8.072 8.072 8.170 -0.098 RESID 16 (V): HA 4.573 4.573 4.750 -0.177 RESID 16 (V): H 8.753 8.753 8.857 -0.104 RESID 17 (Y): HA 4.844 4.844 5.055 -0.211 RESID 17 (Y): H 8.526 8.526 8.541 -0.015 RESID 18 (Y): HA 5.223 5.223 5.373 -0.150 RESID 18 (Y): H 9.116 9.116 9.370 -0.254 RESID 19 (F): HA 5.592 5.592 5.433 0.159 RESID 19 (F): H 9.319 9.319 9.636 -0.317 RESID 20 (N): HA 4.398 4.398 4.251 0.147 RESID 20 (N): H 8.181 8.181 8.333 -0.152 RESID 21 (H): HA 4.144 4.144 4.387 -0.243 RESID 21 (H): H 8.183 8.183 8.041 0.142 RESID 22 (I): HA 3.845 3.845 4.156 -0.311 RESID 22 (I): H 8.356 8.356 7.584 0.772 RESID 23 (T): HA 4.082 4.082 4.210 -0.128 RESID 23 (T): H 7.365 7.365 7.545 -0.180 RESID 24 (N): HA 4.112 4.112 3.653 0.459 RESID 24 (N): H 8.066 8.066 8.304 -0.238 RESID 25 (A): HA 4.430 4.430 4.259 0.171 RESID 25 (A): H 7.133 7.133 7.164 -0.031 RESID 26 (S): HA 6.051 6.051 5.827 0.224 RESID 26 (S): H 8.402 8.402 8.461 -0.059 RESID 27 (Q): HA 4.935 4.935 4.833 0.102 RESID 27 (Q): H 9.440 9.440 9.386 0.054 RESID 28 (F): HA 4.845 4.845 4.746 0.099 RESID 28 (F): H 8.987 8.987 8.824 0.163 RESID 29 (E): HA 4.335 4.335 4.217 0.118 RESID 29 (E): H 8.173 8.173 8.180 -0.007 RESID 30 (R): HA 2.648 2.648 3.701 -1.053 RESID 30 (R): H 8.596 8.596 8.175 0.421 RESID 31 (P): HA 3.873 3.873 4.224 -0.351 RESID 32 (S): HA 4.288 4.288 4.178 0.110 RESID 32 (S): H 8.242 8.242 8.570 -0.328 N HA C CA CB H RESID 3 (P): ----- 0.054 ----- ----- ----- ----- RESID 4 (P): ----- 0.065 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.256 RESID 6 (W): ----- 0.184 ----- ----- ----- -0.194 RESID 7 (E): ----- -0.101 ----- ----- ----- 0.649 RESID 8 (K): ----- 0.455 ----- ----- ----- 0.336 RESID 9 (R): ----- 0.039 ----- ----- ----- 0.264 RESID 10 (M): ----- 0.051 ----- ----- ----- 0.091 RESID 11 (F): ----- 0.028 ----- ----- ----- 0.011 RESID 12 (A): ----- 0.066 ----- ----- ----- 0.252 RESID 13 (N): ----- -0.188 ----- ----- ----- -0.202 RESID 14 (G): ----- ----- ----- ----- ----- 0.056 RESID 15 (T): ----- -0.185 ----- ----- ----- -0.098 RESID 16 (V): ----- -0.177 ----- ----- ----- -0.104 RESID 17 (Y): ----- -0.211 ----- ----- ----- -0.015 RESID 18 (Y): ----- -0.150 ----- ----- ----- -0.254 RESID 19 (F): ----- 0.159 ----- ----- ----- -0.317 RESID 20 (N): ----- 0.147 ----- ----- ----- -0.152 RESID 21 (H): ----- -0.243 ----- ----- ----- 0.142 RESID 22 (I): ----- -0.311 ----- ----- ----- 0.772 RESID 23 (T): ----- -0.128 ----- ----- ----- -0.180 RESID 24 (N): ----- 0.459 ----- ----- ----- -0.238 RESID 25 (A): ----- 0.171 ----- ----- ----- -0.031 RESID 26 (S): ----- 0.224 ----- ----- ----- -0.059 RESID 27 (Q): ----- 0.102 ----- ----- ----- 0.054 RESID 28 (F): ----- 0.099 ----- ----- ----- 0.163 RESID 29 (E): ----- 0.118 ----- ----- ----- -0.007 RESID 30 (R): ----- -1.053 ----- ----- ----- 0.421 RESID 31 (P): ----- -0.351 ----- ----- ----- ----- RESID 32 (S): ----- 0.110 ----- ----- ----- -0.328 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 33 Average Difference: -0.030 +/- 0.320 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: 0.276 ppm Count: 27 Average Difference: -0.048 +/- 0.277 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.537 0.076 RESID 3 (P): HA 4.844 4.844 4.716 0.128 RESID 4 (P): HA 4.330 4.330 4.366 -0.036 RESID 5 (G): H 8.821 8.821 8.529 0.292 RESID 6 (W): HA 5.184 5.184 4.822 0.362 RESID 6 (W): H 7.389 7.389 7.714 -0.325 RESID 7 (E): HA 4.799 4.799 4.946 -0.147 RESID 7 (E): H 9.767 9.767 9.159 0.608 RESID 8 (K): HA 4.284 4.284 3.468 0.816 RESID 8 (K): H 8.990 8.990 8.693 0.297 RESID 9 (R): HA 4.364 4.364 4.099 0.265 RESID 9 (R): H 8.830 8.830 8.546 0.284 RESID 10 (M): HA 5.072 5.072 4.908 0.164 RESID 10 (M): H 8.066 8.066 7.875 0.191 RESID 11 (F): HA 4.860 4.860 4.830 0.030 RESID 11 (F): H 9.054 9.054 8.943 0.111 RESID 12 (A): HA 4.170 4.170 4.108 0.062 RESID 12 (A): H 9.244 9.244 8.667 0.577 RESID 13 (N): HA 4.550 4.550 4.695 -0.145 RESID 13 (N): H 7.710 7.710 8.472 -0.762 RESID 14 (G): H 8.469 8.469 7.702 0.767 RESID 15 (T): HA 4.377 4.377 4.665 -0.288 RESID 15 (T): H 8.072 8.072 7.682 0.390 RESID 16 (V): HA 4.573 4.573 4.781 -0.208 RESID 16 (V): H 8.753 8.753 9.074 -0.321 RESID 17 (Y): HA 4.844 4.844 5.106 -0.262 RESID 17 (Y): H 8.526 8.526 8.703 -0.177 RESID 18 (Y): HA 5.223 5.223 5.164 0.059 RESID 18 (Y): H 9.116 9.116 9.337 -0.221 RESID 19 (F): HA 5.592 5.592 5.388 0.204 RESID 19 (F): H 9.319 9.319 9.522 -0.203 RESID 20 (N): HA 4.398 4.398 4.386 0.012 RESID 20 (N): H 8.181 8.181 8.269 -0.088 RESID 21 (H): HA 4.144 4.144 4.600 -0.456 RESID 21 (H): H 8.183 8.183 8.936 -0.753 RESID 22 (I): HA 3.845 3.845 4.068 -0.223 RESID 22 (I): H 8.356 8.356 7.606 0.750 RESID 23 (T): HA 4.082 4.082 4.211 -0.129 RESID 23 (T): H 7.365 7.365 7.506 -0.141 RESID 24 (N): HA 4.112 4.112 3.388 0.724 RESID 24 (N): H 8.066 8.066 8.266 -0.200 RESID 25 (A): HA 4.430 4.430 4.185 0.245 RESID 25 (A): H 7.133 7.133 7.100 0.033 RESID 26 (S): HA 6.051 6.051 5.642 0.409 RESID 26 (S): H 8.402 8.402 8.344 0.058 RESID 27 (Q): HA 4.935 4.935 4.671 0.264 RESID 27 (Q): H 9.440 9.440 9.432 0.008 RESID 28 (F): HA 4.845 4.845 4.727 0.118 RESID 28 (F): H 8.987 8.987 8.894 0.093 RESID 29 (E): HA 4.335 4.335 4.352 -0.017 RESID 29 (E): H 8.173 8.173 8.066 0.107 RESID 30 (R): HA 2.648 2.648 4.221 -1.573 RESID 30 (R): H 8.596 8.596 8.397 0.199 RESID 31 (P): HA 3.873 3.873 4.003 -0.130 RESID 32 (S): HA 4.288 4.288 4.348 -0.060 RESID 32 (S): H 8.242 8.242 8.108 0.134 N HA C CA CB H RESID 3 (P): ----- 0.128 ----- ----- ----- ----- RESID 4 (P): ----- -0.036 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.292 RESID 6 (W): ----- 0.362 ----- ----- ----- -0.325 RESID 7 (E): ----- -0.147 ----- ----- ----- 0.608 RESID 8 (K): ----- 0.816 ----- ----- ----- 0.297 RESID 9 (R): ----- 0.265 ----- ----- ----- 0.284 RESID 10 (M): ----- 0.164 ----- ----- ----- 0.191 RESID 11 (F): ----- 0.030 ----- ----- ----- 0.111 RESID 12 (A): ----- 0.062 ----- ----- ----- 0.577 RESID 13 (N): ----- -0.145 ----- ----- ----- -0.762 RESID 14 (G): ----- ----- ----- ----- ----- 0.767 RESID 15 (T): ----- -0.288 ----- ----- ----- 0.390 RESID 16 (V): ----- -0.208 ----- ----- ----- -0.321 RESID 17 (Y): ----- -0.262 ----- ----- ----- -0.177 RESID 18 (Y): ----- 0.059 ----- ----- ----- -0.221 RESID 19 (F): ----- 0.204 ----- ----- ----- -0.203 RESID 20 (N): ----- 0.012 ----- ----- ----- -0.088 RESID 21 (H): ----- -0.456 ----- ----- ----- -0.753 RESID 22 (I): ----- -0.223 ----- ----- ----- 0.750 RESID 23 (T): ----- -0.129 ----- ----- ----- -0.141 RESID 24 (N): ----- 0.724 ----- ----- ----- -0.200 RESID 25 (A): ----- 0.245 ----- ----- ----- 0.033 RESID 26 (S): ----- 0.409 ----- ----- ----- 0.058 RESID 27 (Q): ----- 0.264 ----- ----- ----- 0.008 RESID 28 (F): ----- 0.118 ----- ----- ----- 0.093 RESID 29 (E): ----- -0.017 ----- ----- ----- 0.107 RESID 30 (R): ----- -1.573 ----- ----- ----- 0.199 RESID 31 (P): ----- -0.130 ----- ----- ----- ----- RESID 32 (S): ----- -0.060 ----- ----- ----- 0.134 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 33 Average Difference: -0.049 +/- 0.427 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: 27 Average Difference: -0.063 +/- 0.384 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.224 0.389 RESID 3 (P): HA 4.844 4.844 4.878 -0.034 RESID 4 (P): HA 4.330 4.330 4.261 0.069 RESID 5 (G): H 8.821 8.821 8.575 0.246 RESID 6 (W): HA 5.184 5.184 5.001 0.183 RESID 6 (W): H 7.389 7.389 7.824 -0.435 RESID 7 (E): HA 4.799 4.799 4.825 -0.026 RESID 7 (E): H 9.767 9.767 8.973 0.794 RESID 8 (K): HA 4.284 4.284 3.331 0.953 RESID 8 (K): H 8.990 8.990 8.276 0.714 RESID 9 (R): HA 4.364 4.364 4.345 0.019 RESID 9 (R): H 8.830 8.830 8.535 0.295 RESID 10 (M): HA 5.072 5.072 4.891 0.181 RESID 10 (M): H 8.066 8.066 8.200 -0.134 RESID 11 (F): HA 4.860 4.860 4.746 0.114 RESID 11 (F): H 9.054 9.054 9.324 -0.270 RESID 12 (A): HA 4.170 4.170 4.072 0.098 RESID 12 (A): H 9.244 9.244 8.795 0.449 RESID 13 (N): HA 4.550 4.550 4.615 -0.065 RESID 13 (N): H 7.710 7.710 8.088 -0.378 RESID 14 (G): H 8.469 8.469 8.164 0.305 RESID 15 (T): HA 4.377 4.377 4.584 -0.207 RESID 15 (T): H 8.072 8.072 8.022 0.050 RESID 16 (V): HA 4.573 4.573 5.006 -0.433 RESID 16 (V): H 8.753 8.753 8.768 -0.015 RESID 17 (Y): HA 4.844 4.844 5.086 -0.242 RESID 17 (Y): H 8.526 8.526 8.745 -0.218 RESID 18 (Y): HA 5.223 5.223 5.047 0.176 RESID 18 (Y): H 9.116 9.116 9.225 -0.109 RESID 19 (F): HA 5.592 5.592 5.237 0.355 RESID 19 (F): H 9.319 9.319 9.418 -0.099 RESID 20 (N): HA 4.398 4.398 4.548 -0.150 RESID 20 (N): H 8.181 8.181 7.955 0.226 RESID 21 (H): HA 4.144 4.144 4.550 -0.406 RESID 21 (H): H 8.183 8.183 7.901 0.282 RESID 22 (I): HA 3.845 3.845 4.244 -0.399 RESID 22 (I): H 8.356 8.356 8.118 0.238 RESID 23 (T): HA 4.082 4.082 4.273 -0.191 RESID 23 (T): H 7.365 7.365 8.331 -0.966 RESID 24 (N): HA 4.112 4.112 3.671 0.441 RESID 24 (N): H 8.066 8.066 8.322 -0.256 RESID 25 (A): HA 4.430 4.430 4.082 0.348 RESID 25 (A): H 7.133 7.133 7.161 -0.028 RESID 26 (S): HA 6.051 6.051 5.739 0.312 RESID 26 (S): H 8.402 8.402 8.246 0.156 RESID 27 (Q): HA 4.935 4.935 4.826 0.109 RESID 27 (Q): H 9.440 9.440 9.328 0.112 RESID 28 (F): HA 4.845 4.845 4.676 0.169 RESID 28 (F): H 8.987 8.987 8.982 0.005 RESID 29 (E): HA 4.335 4.335 4.496 -0.161 RESID 29 (E): H 8.173 8.173 8.230 -0.057 RESID 30 (R): HA 2.648 2.648 4.363 -1.715 RESID 30 (R): H 8.596 8.596 8.616 -0.020 RESID 31 (P): HA 3.873 3.873 4.698 -0.825 RESID 32 (S): HA 4.288 4.288 4.586 -0.298 RESID 32 (S): H 8.242 8.242 8.458 -0.216 N HA C CA CB H RESID 3 (P): ----- -0.034 ----- ----- ----- ----- RESID 4 (P): ----- 0.069 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.246 RESID 6 (W): ----- 0.183 ----- ----- ----- -0.435 RESID 7 (E): ----- -0.026 ----- ----- ----- 0.794 RESID 8 (K): ----- 0.953 ----- ----- ----- 0.714 RESID 9 (R): ----- 0.019 ----- ----- ----- 0.295 RESID 10 (M): ----- 0.181 ----- ----- ----- -0.134 RESID 11 (F): ----- 0.114 ----- ----- ----- -0.270 RESID 12 (A): ----- 0.098 ----- ----- ----- 0.449 RESID 13 (N): ----- -0.065 ----- ----- ----- -0.378 RESID 14 (G): ----- ----- ----- ----- ----- 0.305 RESID 15 (T): ----- -0.207 ----- ----- ----- 0.050 RESID 16 (V): ----- -0.433 ----- ----- ----- -0.015 RESID 17 (Y): ----- -0.242 ----- ----- ----- -0.218 RESID 18 (Y): ----- 0.176 ----- ----- ----- -0.109 RESID 19 (F): ----- 0.355 ----- ----- ----- -0.099 RESID 20 (N): ----- -0.150 ----- ----- ----- 0.226 RESID 21 (H): ----- -0.406 ----- ----- ----- 0.282 RESID 22 (I): ----- -0.399 ----- ----- ----- 0.238 RESID 23 (T): ----- -0.191 ----- ----- ----- -0.966 RESID 24 (N): ----- 0.441 ----- ----- ----- -0.256 RESID 25 (A): ----- 0.348 ----- ----- ----- -0.028 RESID 26 (S): ----- 0.312 ----- ----- ----- 0.156 RESID 27 (Q): ----- 0.109 ----- ----- ----- 0.112 RESID 28 (F): ----- 0.169 ----- ----- ----- 0.005 RESID 29 (E): ----- -0.161 ----- ----- ----- -0.057 RESID 30 (R): ----- -1.715 ----- ----- ----- -0.020 RESID 31 (P): ----- -0.825 ----- ----- ----- ----- RESID 32 (S): ----- -0.298 ----- ----- ----- -0.216 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 33 Average Difference: 0.007 +/- 0.464 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: 0.352 ppm Count: 27 Average Difference: -0.025 +/- 0.358 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.556 0.057 RESID 3 (P): HA 4.844 4.844 4.683 0.161 RESID 4 (P): HA 4.330 4.330 4.227 0.103 RESID 5 (G): H 8.821 8.821 8.460 0.361 RESID 6 (W): HA 5.184 5.184 4.605 0.579 RESID 6 (W): H 7.389 7.389 7.611 -0.222 RESID 7 (E): HA 4.799 4.799 4.848 -0.049 RESID 7 (E): H 9.767 9.767 8.654 1.113 RESID 8 (K): HA 4.284 4.284 3.327 0.957 RESID 8 (K): H 8.990 8.990 8.395 0.595 RESID 9 (R): HA 4.364 4.364 4.369 -0.005 RESID 9 (R): H 8.830 8.830 8.410 0.420 RESID 10 (M): HA 5.072 5.072 4.839 0.233 RESID 10 (M): H 8.066 8.066 8.181 -0.115 RESID 11 (F): HA 4.860 4.860 4.801 0.059 RESID 11 (F): H 9.054 9.054 9.233 -0.179 RESID 12 (A): HA 4.170 4.170 4.109 0.061 RESID 12 (A): H 9.244 9.244 8.791 0.453 RESID 13 (N): HA 4.550 4.550 4.725 -0.175 RESID 13 (N): H 7.710 7.710 7.953 -0.243 RESID 14 (G): H 8.469 8.469 8.433 0.036 RESID 15 (T): HA 4.377 4.377 4.731 -0.354 RESID 15 (T): H 8.072 8.072 8.172 -0.100 RESID 16 (V): HA 4.573 4.573 4.694 -0.121 RESID 16 (V): H 8.753 8.753 8.906 -0.153 RESID 17 (Y): HA 4.844 4.844 5.067 -0.223 RESID 17 (Y): H 8.526 8.526 8.145 0.381 RESID 18 (Y): HA 5.223 5.223 5.184 0.039 RESID 18 (Y): H 9.116 9.116 9.441 -0.325 RESID 19 (F): HA 5.592 5.592 5.262 0.330 RESID 19 (F): H 9.319 9.319 9.414 -0.095 RESID 20 (N): HA 4.398 4.398 4.391 0.007 RESID 20 (N): H 8.181 8.181 8.404 -0.223 RESID 21 (H): HA 4.144 4.144 4.777 -0.633 RESID 21 (H): H 8.183 8.183 8.111 0.072 RESID 22 (I): HA 3.845 3.845 4.308 -0.463 RESID 22 (I): H 8.356 8.356 7.821 0.535 RESID 23 (T): HA 4.082 4.082 4.326 -0.244 RESID 23 (T): H 7.365 7.365 7.752 -0.387 RESID 24 (N): HA 4.112 4.112 3.433 0.679 RESID 24 (N): H 8.066 8.066 8.500 -0.434 RESID 25 (A): HA 4.430 4.430 4.101 0.329 RESID 25 (A): H 7.133 7.133 7.055 0.078 RESID 26 (S): HA 6.051 6.051 5.636 0.415 RESID 26 (S): H 8.402 8.402 8.197 0.205 RESID 27 (Q): HA 4.935 4.935 4.633 0.302 RESID 27 (Q): H 9.440 9.440 9.198 0.242 RESID 28 (F): HA 4.845 4.845 4.749 0.096 RESID 28 (F): H 8.987 8.987 8.766 0.221 RESID 29 (E): HA 4.335 4.335 4.245 0.090 RESID 29 (E): H 8.173 8.173 8.089 0.084 RESID 30 (R): HA 2.648 2.648 3.711 -1.063 RESID 30 (R): H 8.596 8.596 8.155 0.441 RESID 31 (P): HA 3.873 3.873 4.178 -0.305 RESID 32 (S): HA 4.288 4.288 4.276 0.012 RESID 32 (S): H 8.242 8.242 8.013 0.229 N HA C CA CB H RESID 3 (P): ----- 0.161 ----- ----- ----- ----- RESID 4 (P): ----- 0.103 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.361 RESID 6 (W): ----- 0.579 ----- ----- ----- -0.222 RESID 7 (E): ----- -0.049 ----- ----- ----- 1.113 RESID 8 (K): ----- 0.957 ----- ----- ----- 0.595 RESID 9 (R): ----- -0.005 ----- ----- ----- 0.420 RESID 10 (M): ----- 0.233 ----- ----- ----- -0.115 RESID 11 (F): ----- 0.059 ----- ----- ----- -0.179 RESID 12 (A): ----- 0.061 ----- ----- ----- 0.453 RESID 13 (N): ----- -0.175 ----- ----- ----- -0.243 RESID 14 (G): ----- ----- ----- ----- ----- 0.036 RESID 15 (T): ----- -0.354 ----- ----- ----- -0.100 RESID 16 (V): ----- -0.121 ----- ----- ----- -0.153 RESID 17 (Y): ----- -0.223 ----- ----- ----- 0.381 RESID 18 (Y): ----- 0.039 ----- ----- ----- -0.325 RESID 19 (F): ----- 0.330 ----- ----- ----- -0.095 RESID 20 (N): ----- 0.007 ----- ----- ----- -0.223 RESID 21 (H): ----- -0.633 ----- ----- ----- 0.072 RESID 22 (I): ----- -0.463 ----- ----- ----- 0.535 RESID 23 (T): ----- -0.244 ----- ----- ----- -0.387 RESID 24 (N): ----- 0.679 ----- ----- ----- -0.434 RESID 25 (A): ----- 0.329 ----- ----- ----- 0.078 RESID 26 (S): ----- 0.415 ----- ----- ----- 0.205 RESID 27 (Q): ----- 0.302 ----- ----- ----- 0.242 RESID 28 (F): ----- 0.096 ----- ----- ----- 0.221 RESID 29 (E): ----- 0.090 ----- ----- ----- 0.084 RESID 30 (R): ----- -1.063 ----- ----- ----- 0.441 RESID 31 (P): ----- -0.305 ----- ----- ----- ----- RESID 32 (S): ----- 0.012 ----- ----- ----- 0.229 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 33 Average Difference: -0.056 +/- 0.409 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: 0.367 ppm Count: 27 Average Difference: -0.111 +/- 0.357 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.344 0.269 RESID 3 (P): HA 4.844 4.844 4.786 0.058 RESID 4 (P): HA 4.330 4.330 4.223 0.107 RESID 5 (G): H 8.821 8.821 8.475 0.346 RESID 6 (W): HA 5.184 5.184 4.861 0.323 RESID 6 (W): H 7.389 7.389 7.669 -0.280 RESID 7 (E): HA 4.799 4.799 4.875 -0.076 RESID 7 (E): H 9.767 9.767 9.039 0.728 RESID 8 (K): HA 4.284 4.284 3.557 0.727 RESID 8 (K): H 8.990 8.990 8.655 0.335 RESID 9 (R): HA 4.364 4.364 4.189 0.175 RESID 9 (R): H 8.830 8.830 8.640 0.190 RESID 10 (M): HA 5.072 5.072 5.149 -0.077 RESID 10 (M): H 8.066 8.066 7.836 0.230 RESID 11 (F): HA 4.860 4.860 4.866 -0.006 RESID 11 (F): H 9.054 9.054 9.045 0.009 RESID 12 (A): HA 4.170 4.170 4.068 0.102 RESID 12 (A): H 9.244 9.244 8.932 0.312 RESID 13 (N): HA 4.550 4.550 4.697 -0.147 RESID 13 (N): H 7.710 7.710 7.987 -0.277 RESID 14 (G): H 8.469 8.469 8.410 0.059 RESID 15 (T): HA 4.377 4.377 4.680 -0.303 RESID 15 (T): H 8.072 8.072 8.205 -0.133 RESID 16 (V): HA 4.573 4.573 4.753 -0.180 RESID 16 (V): H 8.753 8.753 8.947 -0.194 RESID 17 (Y): HA 4.844 4.844 5.136 -0.292 RESID 17 (Y): H 8.526 8.526 8.605 -0.079 RESID 18 (Y): HA 5.223 5.223 5.201 0.022 RESID 18 (Y): H 9.116 9.116 9.396 -0.280 RESID 19 (F): HA 5.592 5.592 5.308 0.284 RESID 19 (F): H 9.319 9.319 9.438 -0.119 RESID 20 (N): HA 4.398 4.398 4.362 0.036 RESID 20 (N): H 8.181 8.181 8.483 -0.302 RESID 21 (H): HA 4.144 4.144 4.428 -0.284 RESID 21 (H): H 8.183 8.183 8.114 0.069 RESID 22 (I): HA 3.845 3.845 4.104 -0.259 RESID 22 (I): H 8.356 8.356 7.558 0.798 RESID 23 (T): HA 4.082 4.082 4.325 -0.243 RESID 23 (T): H 7.365 7.365 7.683 -0.318 RESID 24 (N): HA 4.112 4.112 3.554 0.558 RESID 24 (N): H 8.066 8.066 8.410 -0.344 RESID 25 (A): HA 4.430 4.430 4.221 0.209 RESID 25 (A): H 7.133 7.133 7.171 -0.038 RESID 26 (S): HA 6.051 6.051 5.657 0.394 RESID 26 (S): H 8.402 8.402 8.255 0.147 RESID 27 (Q): HA 4.935 4.935 4.789 0.146 RESID 27 (Q): H 9.440 9.440 9.249 0.191 RESID 28 (F): HA 4.845 4.845 4.587 0.258 RESID 28 (F): H 8.987 8.987 8.978 0.009 RESID 29 (E): HA 4.335 4.335 4.386 -0.051 RESID 29 (E): H 8.173 8.173 8.337 -0.164 RESID 30 (R): HA 2.648 2.648 4.031 -1.383 RESID 30 (R): H 8.596 8.596 8.313 0.283 RESID 31 (P): HA 3.873 3.873 4.041 -0.168 RESID 32 (S): HA 4.288 4.288 4.314 -0.026 RESID 32 (S): H 8.242 8.242 7.997 0.245 N HA C CA CB H RESID 3 (P): ----- 0.058 ----- ----- ----- ----- RESID 4 (P): ----- 0.107 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.346 RESID 6 (W): ----- 0.323 ----- ----- ----- -0.280 RESID 7 (E): ----- -0.076 ----- ----- ----- 0.728 RESID 8 (K): ----- 0.727 ----- ----- ----- 0.335 RESID 9 (R): ----- 0.175 ----- ----- ----- 0.190 RESID 10 (M): ----- -0.077 ----- ----- ----- 0.230 RESID 11 (F): ----- -0.006 ----- ----- ----- 0.009 RESID 12 (A): ----- 0.102 ----- ----- ----- 0.312 RESID 13 (N): ----- -0.147 ----- ----- ----- -0.277 RESID 14 (G): ----- ----- ----- ----- ----- 0.059 RESID 15 (T): ----- -0.303 ----- ----- ----- -0.133 RESID 16 (V): ----- -0.180 ----- ----- ----- -0.194 RESID 17 (Y): ----- -0.292 ----- ----- ----- -0.079 RESID 18 (Y): ----- 0.022 ----- ----- ----- -0.280 RESID 19 (F): ----- 0.284 ----- ----- ----- -0.119 RESID 20 (N): ----- 0.036 ----- ----- ----- -0.302 RESID 21 (H): ----- -0.284 ----- ----- ----- 0.069 RESID 22 (I): ----- -0.259 ----- ----- ----- 0.798 RESID 23 (T): ----- -0.243 ----- ----- ----- -0.318 RESID 24 (N): ----- 0.558 ----- ----- ----- -0.344 RESID 25 (A): ----- 0.209 ----- ----- ----- -0.038 RESID 26 (S): ----- 0.394 ----- ----- ----- 0.147 RESID 27 (Q): ----- 0.146 ----- ----- ----- 0.191 RESID 28 (F): ----- 0.258 ----- ----- ----- 0.009 RESID 29 (E): ----- -0.051 ----- ----- ----- -0.164 RESID 30 (R): ----- -1.383 ----- ----- ----- 0.283 RESID 31 (P): ----- -0.168 ----- ----- ----- ----- RESID 32 (S): ----- -0.026 ----- ----- ----- 0.245 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 33 Average Difference: -0.039 +/- 0.387 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: 0.301 ppm Count: 27 Average Difference: -0.053 +/- 0.302 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.069 0.544 RESID 3 (P): HA 4.844 4.844 4.606 0.238 RESID 4 (P): HA 4.330 4.330 4.392 -0.062 RESID 5 (G): H 8.821 8.821 8.670 0.151 RESID 6 (W): HA 5.184 5.184 5.049 0.135 RESID 6 (W): H 7.389 7.389 7.710 -0.321 RESID 7 (E): HA 4.799 4.799 4.748 0.051 RESID 7 (E): H 9.767 9.767 9.198 0.569 RESID 8 (K): HA 4.284 4.284 4.121 0.163 RESID 8 (K): H 8.990 8.990 8.575 0.415 RESID 9 (R): HA 4.364 4.364 4.210 0.154 RESID 9 (R): H 8.830 8.830 8.565 0.265 RESID 10 (M): HA 5.072 5.072 5.073 -0.001 RESID 10 (M): H 8.066 8.066 7.704 0.362 RESID 11 (F): HA 4.860 4.860 4.803 0.057 RESID 11 (F): H 9.054 9.054 9.153 -0.099 RESID 12 (A): HA 4.170 4.170 4.078 0.092 RESID 12 (A): H 9.244 9.244 8.758 0.486 RESID 13 (N): HA 4.550 4.550 4.623 -0.073 RESID 13 (N): H 7.710 7.710 8.089 -0.379 RESID 14 (G): H 8.469 8.469 8.252 0.217 RESID 15 (T): HA 4.377 4.377 4.598 -0.221 RESID 15 (T): H 8.072 8.072 7.932 0.140 RESID 16 (V): HA 4.573 4.573 4.705 -0.132 RESID 16 (V): H 8.753 8.753 8.561 0.192 RESID 17 (Y): HA 4.844 4.844 4.909 -0.065 RESID 17 (Y): H 8.526 8.526 8.499 0.027 RESID 18 (Y): HA 5.223 5.223 5.633 -0.410 RESID 18 (Y): H 9.116 9.116 9.312 -0.196 RESID 19 (F): HA 5.592 5.592 5.399 0.193 RESID 19 (F): H 9.319 9.319 9.536 -0.217 RESID 20 (N): HA 4.398 4.398 4.659 -0.261 RESID 20 (N): H 8.181 8.181 8.076 0.105 RESID 21 (H): HA 4.144 4.144 4.552 -0.408 RESID 21 (H): H 8.183 8.183 8.962 -0.779 RESID 22 (I): HA 3.845 3.845 3.993 -0.148 RESID 22 (I): H 8.356 8.356 7.940 0.416 RESID 23 (T): HA 4.082 4.082 4.241 -0.159 RESID 23 (T): H 7.365 7.365 7.766 -0.401 RESID 24 (N): HA 4.112 4.112 3.528 0.584 RESID 24 (N): H 8.066 8.066 8.264 -0.198 RESID 25 (A): HA 4.430 4.430 4.198 0.232 RESID 25 (A): H 7.133 7.133 7.157 -0.024 RESID 26 (S): HA 6.051 6.051 5.743 0.308 RESID 26 (S): H 8.402 8.402 8.398 0.004 RESID 27 (Q): HA 4.935 4.935 4.877 0.058 RESID 27 (Q): H 9.440 9.440 9.372 0.068 RESID 28 (F): HA 4.845 4.845 4.791 0.054 RESID 28 (F): H 8.987 8.987 8.830 0.157 RESID 29 (E): HA 4.335 4.335 4.344 -0.009 RESID 29 (E): H 8.173 8.173 8.248 -0.075 RESID 30 (R): HA 2.648 2.648 3.827 -1.179 RESID 30 (R): H 8.596 8.596 8.207 0.389 RESID 31 (P): HA 3.873 3.873 4.217 -0.344 RESID 32 (S): HA 4.288 4.288 4.477 -0.189 RESID 32 (S): H 8.242 8.242 8.314 -0.072 N HA C CA CB H RESID 3 (P): ----- 0.238 ----- ----- ----- ----- RESID 4 (P): ----- -0.062 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.151 RESID 6 (W): ----- 0.135 ----- ----- ----- -0.321 RESID 7 (E): ----- 0.051 ----- ----- ----- 0.569 RESID 8 (K): ----- 0.163 ----- ----- ----- 0.415 RESID 9 (R): ----- 0.154 ----- ----- ----- 0.265 RESID 10 (M): ----- -0.001 ----- ----- ----- 0.362 RESID 11 (F): ----- 0.057 ----- ----- ----- -0.099 RESID 12 (A): ----- 0.092 ----- ----- ----- 0.486 RESID 13 (N): ----- -0.073 ----- ----- ----- -0.379 RESID 14 (G): ----- ----- ----- ----- ----- 0.217 RESID 15 (T): ----- -0.221 ----- ----- ----- 0.140 RESID 16 (V): ----- -0.132 ----- ----- ----- 0.192 RESID 17 (Y): ----- -0.065 ----- ----- ----- 0.027 RESID 18 (Y): ----- -0.410 ----- ----- ----- -0.196 RESID 19 (F): ----- 0.193 ----- ----- ----- -0.217 RESID 20 (N): ----- -0.261 ----- ----- ----- 0.105 RESID 21 (H): ----- -0.408 ----- ----- ----- -0.779 RESID 22 (I): ----- -0.148 ----- ----- ----- 0.416 RESID 23 (T): ----- -0.159 ----- ----- ----- -0.401 RESID 24 (N): ----- 0.584 ----- ----- ----- -0.198 RESID 25 (A): ----- 0.232 ----- ----- ----- -0.024 RESID 26 (S): ----- 0.308 ----- ----- ----- 0.004 RESID 27 (Q): ----- 0.058 ----- ----- ----- 0.068 RESID 28 (F): ----- 0.054 ----- ----- ----- 0.157 RESID 29 (E): ----- -0.009 ----- ----- ----- -0.075 RESID 30 (R): ----- -1.179 ----- ----- ----- 0.389 RESID 31 (P): ----- -0.344 ----- ----- ----- ----- RESID 32 (S): ----- -0.189 ----- ----- ----- -0.072 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 33 Average Difference: 0.008 +/- 0.346 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: 0.309 ppm Count: 27 Average Difference: -0.045 +/- 0.312 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.371 0.242 RESID 3 (P): HA 4.844 4.844 4.818 0.026 RESID 4 (P): HA 4.330 4.330 4.349 -0.019 RESID 5 (G): H 8.821 8.821 8.433 0.388 RESID 6 (W): HA 5.184 5.184 4.778 0.406 RESID 6 (W): H 7.389 7.389 7.587 -0.198 RESID 7 (E): HA 4.799 4.799 4.962 -0.163 RESID 7 (E): H 9.767 9.767 9.212 0.555 RESID 8 (K): HA 4.284 4.284 4.101 0.183 RESID 8 (K): H 8.990 8.990 8.702 0.288 RESID 9 (R): HA 4.364 4.364 4.330 0.034 RESID 9 (R): H 8.830 8.830 8.518 0.312 RESID 10 (M): HA 5.072 5.072 4.933 0.139 RESID 10 (M): H 8.066 8.066 7.931 0.135 RESID 11 (F): HA 4.860 4.860 4.760 0.100 RESID 11 (F): H 9.054 9.054 9.214 -0.160 RESID 12 (A): HA 4.170 4.170 4.088 0.082 RESID 12 (A): H 9.244 9.244 8.738 0.506 RESID 13 (N): HA 4.550 4.550 4.626 -0.076 RESID 13 (N): H 7.710 7.710 8.090 -0.380 RESID 14 (G): H 8.469 8.469 8.224 0.245 RESID 15 (T): HA 4.377 4.377 4.563 -0.186 RESID 15 (T): H 8.072 8.072 7.883 0.189 RESID 16 (V): HA 4.573 4.573 4.811 -0.238 RESID 16 (V): H 8.753 8.753 8.686 0.067 RESID 17 (Y): HA 4.844 4.844 4.911 -0.067 RESID 17 (Y): H 8.526 8.526 8.507 0.019 RESID 18 (Y): HA 5.223 5.223 5.427 -0.204 RESID 18 (Y): H 9.116 9.116 9.261 -0.145 RESID 19 (F): HA 5.592 5.592 5.412 0.180 RESID 19 (F): H 9.319 9.319 9.765 -0.446 RESID 20 (N): HA 4.398 4.398 4.163 0.235 RESID 20 (N): H 8.181 8.181 8.576 -0.395 RESID 21 (H): HA 4.144 4.144 4.436 -0.292 RESID 21 (H): H 8.183 8.183 8.449 -0.266 RESID 22 (I): HA 3.845 3.845 4.094 -0.249 RESID 22 (I): H 8.356 8.356 7.565 0.791 RESID 23 (T): HA 4.082 4.082 4.271 -0.189 RESID 23 (T): H 7.365 7.365 7.584 -0.219 RESID 24 (N): HA 4.112 4.112 3.425 0.687 RESID 24 (N): H 8.066 8.066 8.483 -0.417 RESID 25 (A): HA 4.430 4.430 4.200 0.230 RESID 25 (A): H 7.133 7.133 7.220 -0.087 RESID 26 (S): HA 6.051 6.051 5.837 0.214 RESID 26 (S): H 8.402 8.402 8.404 -0.002 RESID 27 (Q): HA 4.935 4.935 4.642 0.293 RESID 27 (Q): H 9.440 9.440 9.268 0.172 RESID 28 (F): HA 4.845 4.845 4.650 0.195 RESID 28 (F): H 8.987 8.987 8.978 0.009 RESID 29 (E): HA 4.335 4.335 4.265 0.070 RESID 29 (E): H 8.173 8.173 8.167 0.006 RESID 30 (R): HA 2.648 2.648 4.025 -1.377 RESID 30 (R): H 8.596 8.596 8.493 0.103 RESID 31 (P): HA 3.873 3.873 4.418 -0.545 RESID 32 (S): HA 4.288 4.288 4.002 0.286 RESID 32 (S): H 8.242 8.242 8.426 -0.184 N HA C CA CB H RESID 3 (P): ----- 0.026 ----- ----- ----- ----- RESID 4 (P): ----- -0.019 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.388 RESID 6 (W): ----- 0.406 ----- ----- ----- -0.198 RESID 7 (E): ----- -0.163 ----- ----- ----- 0.555 RESID 8 (K): ----- 0.183 ----- ----- ----- 0.288 RESID 9 (R): ----- 0.034 ----- ----- ----- 0.312 RESID 10 (M): ----- 0.139 ----- ----- ----- 0.135 RESID 11 (F): ----- 0.100 ----- ----- ----- -0.160 RESID 12 (A): ----- 0.082 ----- ----- ----- 0.506 RESID 13 (N): ----- -0.076 ----- ----- ----- -0.380 RESID 14 (G): ----- ----- ----- ----- ----- 0.245 RESID 15 (T): ----- -0.186 ----- ----- ----- 0.189 RESID 16 (V): ----- -0.238 ----- ----- ----- 0.067 RESID 17 (Y): ----- -0.067 ----- ----- ----- 0.019 RESID 18 (Y): ----- -0.204 ----- ----- ----- -0.145 RESID 19 (F): ----- 0.180 ----- ----- ----- -0.446 RESID 20 (N): ----- 0.235 ----- ----- ----- -0.395 RESID 21 (H): ----- -0.292 ----- ----- ----- -0.266 RESID 22 (I): ----- -0.249 ----- ----- ----- 0.791 RESID 23 (T): ----- -0.189 ----- ----- ----- -0.219 RESID 24 (N): ----- 0.687 ----- ----- ----- -0.417 RESID 25 (A): ----- 0.230 ----- ----- ----- -0.087 RESID 26 (S): ----- 0.214 ----- ----- ----- -0.002 RESID 27 (Q): ----- 0.293 ----- ----- ----- 0.172 RESID 28 (F): ----- 0.195 ----- ----- ----- 0.009 RESID 29 (E): ----- 0.070 ----- ----- ----- 0.006 RESID 30 (R): ----- -1.377 ----- ----- ----- 0.103 RESID 31 (P): ----- -0.545 ----- ----- ----- ----- RESID 32 (S): ----- 0.286 ----- ----- ----- -0.184 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 33 Average Difference: -0.053 +/- 0.382 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: 0.310 ppm Count: 27 Average Difference: -0.033 +/- 0.314 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.188 0.425 RESID 3 (P): HA 4.844 4.844 4.671 0.173 RESID 4 (P): HA 4.330 4.330 4.450 -0.120 RESID 5 (G): H 8.821 8.821 8.642 0.179 RESID 6 (W): HA 5.184 5.184 4.979 0.205 RESID 6 (W): H 7.389 7.389 7.895 -0.506 RESID 7 (E): HA 4.799 4.799 4.860 -0.061 RESID 7 (E): H 9.767 9.767 9.195 0.572 RESID 8 (K): HA 4.284 4.284 3.346 0.938 RESID 8 (K): H 8.990 8.990 8.630 0.360 RESID 9 (R): HA 4.364 4.364 4.325 0.039 RESID 9 (R): H 8.830 8.830 8.410 0.420 RESID 10 (M): HA 5.072 5.072 4.811 0.261 RESID 10 (M): H 8.066 8.066 8.210 -0.144 RESID 11 (F): HA 4.860 4.860 4.784 0.076 RESID 11 (F): H 9.054 9.054 9.210 -0.156 RESID 12 (A): HA 4.170 4.170 4.099 0.071 RESID 12 (A): H 9.244 9.244 8.778 0.466 RESID 13 (N): HA 4.550 4.550 4.709 -0.159 RESID 13 (N): H 7.710 7.710 7.988 -0.278 RESID 14 (G): H 8.469 8.469 8.419 0.050 RESID 15 (T): HA 4.377 4.377 4.724 -0.347 RESID 15 (T): H 8.072 8.072 8.167 -0.095 RESID 16 (V): HA 4.573 4.573 4.654 -0.081 RESID 16 (V): H 8.753 8.753 8.937 -0.184 RESID 17 (Y): HA 4.844 4.844 5.089 -0.245 RESID 17 (Y): H 8.526 8.526 8.423 0.103 RESID 18 (Y): HA 5.223 5.223 5.154 0.069 RESID 18 (Y): H 9.116 9.116 9.357 -0.241 RESID 19 (F): HA 5.592 5.592 5.265 0.327 RESID 19 (F): H 9.319 9.319 9.540 -0.221 RESID 20 (N): HA 4.398 4.398 4.089 0.309 RESID 20 (N): H 8.181 8.181 8.555 -0.374 RESID 21 (H): HA 4.144 4.144 4.808 -0.664 RESID 21 (H): H 8.183 8.183 8.160 0.023 RESID 22 (I): HA 3.845 3.845 4.122 -0.277 RESID 22 (I): H 8.356 8.356 8.249 0.107 RESID 23 (T): HA 4.082 4.082 4.313 -0.231 RESID 23 (T): H 7.365 7.365 8.055 -0.690 RESID 24 (N): HA 4.112 4.112 3.310 0.802 RESID 24 (N): H 8.066 8.066 8.347 -0.281 RESID 25 (A): HA 4.430 4.430 4.188 0.242 RESID 25 (A): H 7.133 7.133 7.202 -0.069 RESID 26 (S): HA 6.051 6.051 5.554 0.497 RESID 26 (S): H 8.402 8.402 8.385 0.017 RESID 27 (Q): HA 4.935 4.935 4.483 0.452 RESID 27 (Q): H 9.440 9.440 9.338 0.102 RESID 28 (F): HA 4.845 4.845 4.760 0.085 RESID 28 (F): H 8.987 8.987 8.675 0.312 RESID 29 (E): HA 4.335 4.335 4.269 0.066 RESID 29 (E): H 8.173 8.173 8.220 -0.047 RESID 30 (R): HA 2.648 2.648 3.868 -1.220 RESID 30 (R): H 8.596 8.596 7.791 0.805 RESID 31 (P): HA 3.873 3.873 4.215 -0.342 RESID 32 (S): HA 4.288 4.288 4.093 0.195 RESID 32 (S): H 8.242 8.242 8.901 -0.659 N HA C CA CB H RESID 3 (P): ----- 0.173 ----- ----- ----- ----- RESID 4 (P): ----- -0.120 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.179 RESID 6 (W): ----- 0.205 ----- ----- ----- -0.506 RESID 7 (E): ----- -0.061 ----- ----- ----- 0.572 RESID 8 (K): ----- 0.938 ----- ----- ----- 0.360 RESID 9 (R): ----- 0.039 ----- ----- ----- 0.420 RESID 10 (M): ----- 0.261 ----- ----- ----- -0.144 RESID 11 (F): ----- 0.076 ----- ----- ----- -0.156 RESID 12 (A): ----- 0.071 ----- ----- ----- 0.466 RESID 13 (N): ----- -0.159 ----- ----- ----- -0.278 RESID 14 (G): ----- ----- ----- ----- ----- 0.050 RESID 15 (T): ----- -0.347 ----- ----- ----- -0.095 RESID 16 (V): ----- -0.081 ----- ----- ----- -0.184 RESID 17 (Y): ----- -0.245 ----- ----- ----- 0.103 RESID 18 (Y): ----- 0.069 ----- ----- ----- -0.241 RESID 19 (F): ----- 0.327 ----- ----- ----- -0.221 RESID 20 (N): ----- 0.309 ----- ----- ----- -0.374 RESID 21 (H): ----- -0.664 ----- ----- ----- 0.023 RESID 22 (I): ----- -0.277 ----- ----- ----- 0.107 RESID 23 (T): ----- -0.231 ----- ----- ----- -0.690 RESID 24 (N): ----- 0.802 ----- ----- ----- -0.281 RESID 25 (A): ----- 0.242 ----- ----- ----- -0.069 RESID 26 (S): ----- 0.497 ----- ----- ----- 0.017 RESID 27 (Q): ----- 0.452 ----- ----- ----- 0.102 RESID 28 (F): ----- 0.085 ----- ----- ----- 0.312 RESID 29 (E): ----- 0.066 ----- ----- ----- -0.047 RESID 30 (R): ----- -1.220 ----- ----- ----- 0.805 RESID 31 (P): ----- -0.342 ----- ----- ----- ----- RESID 32 (S): ----- 0.195 ----- ----- ----- -0.659 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 33 Average Difference: -0.081 +/- 0.426 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: 0.351 ppm Count: 27 Average Difference: 0.016 +/- 0.357 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.036 0.577 RESID 3 (P): HA 4.844 4.844 4.633 0.211 RESID 4 (P): HA 4.330 4.330 4.259 0.071 RESID 5 (G): H 8.821 8.821 8.288 0.533 RESID 6 (W): HA 5.184 5.184 4.845 0.339 RESID 6 (W): H 7.389 7.389 8.155 -0.766 RESID 7 (E): HA 4.799 4.799 4.677 0.122 RESID 7 (E): H 9.767 9.767 9.077 0.690 RESID 8 (K): HA 4.284 4.284 4.101 0.183 RESID 8 (K): H 8.990 8.990 8.570 0.420 RESID 9 (R): HA 4.364 4.364 4.335 0.029 RESID 9 (R): H 8.830 8.830 8.466 0.364 RESID 10 (M): HA 5.072 5.072 4.786 0.286 RESID 10 (M): H 8.066 8.066 8.169 -0.103 RESID 11 (F): HA 4.860 4.860 4.680 0.180 RESID 11 (F): H 9.054 9.054 9.073 -0.019 RESID 12 (A): HA 4.170 4.170 4.058 0.112 RESID 12 (A): H 9.244 9.244 8.951 0.293 RESID 13 (N): HA 4.550 4.550 4.697 -0.147 RESID 13 (N): H 7.710 7.710 7.976 -0.266 RESID 14 (G): H 8.469 8.469 8.408 0.061 RESID 15 (T): HA 4.377 4.377 4.673 -0.296 RESID 15 (T): H 8.072 8.072 8.144 -0.072 RESID 16 (V): HA 4.573 4.573 4.684 -0.111 RESID 16 (V): H 8.753 8.753 8.896 -0.143 RESID 17 (Y): HA 4.844 4.844 4.931 -0.087 RESID 17 (Y): H 8.526 8.526 8.309 0.217 RESID 18 (Y): HA 5.223 5.223 5.431 -0.208 RESID 18 (Y): H 9.116 9.116 9.126 -0.010 RESID 19 (F): HA 5.592 5.592 5.448 0.144 RESID 19 (F): H 9.319 9.319 9.705 -0.386 RESID 20 (N): HA 4.398 4.398 4.445 -0.047 RESID 20 (N): H 8.181 8.181 8.216 -0.035 RESID 21 (H): HA 4.144 4.144 4.741 -0.597 RESID 21 (H): H 8.183 8.183 8.373 -0.190 RESID 22 (I): HA 3.845 3.845 4.242 -0.397 RESID 22 (I): H 8.356 8.356 7.780 0.576 RESID 23 (T): HA 4.082 4.082 4.282 -0.200 RESID 23 (T): H 7.365 7.365 7.691 -0.326 RESID 24 (N): HA 4.112 4.112 3.583 0.529 RESID 24 (N): H 8.066 8.066 8.331 -0.265 RESID 25 (A): HA 4.430 4.430 4.188 0.242 RESID 25 (A): H 7.133 7.133 7.136 -0.003 RESID 26 (S): HA 6.051 6.051 5.744 0.307 RESID 26 (S): H 8.402 8.402 8.231 0.171 RESID 27 (Q): HA 4.935 4.935 4.742 0.193 RESID 27 (Q): H 9.440 9.440 9.315 0.125 RESID 28 (F): HA 4.845 4.845 4.658 0.187 RESID 28 (F): H 8.987 8.987 8.780 0.207 RESID 29 (E): HA 4.335 4.335 4.310 0.025 RESID 29 (E): H 8.173 8.173 8.259 -0.086 RESID 30 (R): HA 2.648 2.648 4.160 -1.512 RESID 30 (R): H 8.596 8.596 8.558 0.038 RESID 31 (P): HA 3.873 3.873 4.676 -0.803 RESID 32 (S): HA 4.288 4.288 4.997 -0.709 RESID 32 (S): H 8.242 8.242 8.660 -0.418 N HA C CA CB H RESID 3 (P): ----- 0.211 ----- ----- ----- ----- RESID 4 (P): ----- 0.071 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.533 RESID 6 (W): ----- 0.339 ----- ----- ----- -0.766 RESID 7 (E): ----- 0.122 ----- ----- ----- 0.690 RESID 8 (K): ----- 0.183 ----- ----- ----- 0.420 RESID 9 (R): ----- 0.029 ----- ----- ----- 0.364 RESID 10 (M): ----- 0.286 ----- ----- ----- -0.103 RESID 11 (F): ----- 0.180 ----- ----- ----- -0.019 RESID 12 (A): ----- 0.112 ----- ----- ----- 0.293 RESID 13 (N): ----- -0.147 ----- ----- ----- -0.266 RESID 14 (G): ----- ----- ----- ----- ----- 0.061 RESID 15 (T): ----- -0.296 ----- ----- ----- -0.072 RESID 16 (V): ----- -0.111 ----- ----- ----- -0.143 RESID 17 (Y): ----- -0.087 ----- ----- ----- 0.217 RESID 18 (Y): ----- -0.208 ----- ----- ----- -0.010 RESID 19 (F): ----- 0.144 ----- ----- ----- -0.386 RESID 20 (N): ----- -0.047 ----- ----- ----- -0.035 RESID 21 (H): ----- -0.597 ----- ----- ----- -0.190 RESID 22 (I): ----- -0.397 ----- ----- ----- 0.576 RESID 23 (T): ----- -0.200 ----- ----- ----- -0.326 RESID 24 (N): ----- 0.529 ----- ----- ----- -0.265 RESID 25 (A): ----- 0.242 ----- ----- ----- -0.003 RESID 26 (S): ----- 0.307 ----- ----- ----- 0.171 RESID 27 (Q): ----- 0.193 ----- ----- ----- 0.125 RESID 28 (F): ----- 0.187 ----- ----- ----- 0.207 RESID 29 (E): ----- 0.025 ----- ----- ----- -0.086 RESID 30 (R): ----- -1.512 ----- ----- ----- 0.038 RESID 31 (P): ----- -0.803 ----- ----- ----- ----- RESID 32 (S): ----- -0.709 ----- ----- ----- -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: 0.439 ppm Count: 33 Average Difference: 0.011 +/- 0.445 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: 0.326 ppm Count: 27 Average Difference: -0.022 +/- 0.331 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.881 -0.268 RESID 3 (P): HA 4.844 4.844 4.572 0.272 RESID 4 (P): HA 4.330 4.330 4.213 0.117 RESID 5 (G): H 8.821 8.821 8.183 0.638 RESID 6 (W): HA 5.184 5.184 5.079 0.105 RESID 6 (W): H 7.389 7.389 8.101 -0.712 RESID 7 (E): HA 4.799 4.799 4.883 -0.084 RESID 7 (E): H 9.767 9.767 9.047 0.720 RESID 8 (K): HA 4.284 4.284 4.428 -0.144 RESID 8 (K): H 8.990 8.990 8.645 0.345 RESID 9 (R): HA 4.364 4.364 4.529 -0.165 RESID 9 (R): H 8.830 8.830 8.591 0.239 RESID 10 (M): HA 5.072 5.072 4.998 0.074 RESID 10 (M): H 8.066 8.066 7.943 0.123 RESID 11 (F): HA 4.860 4.860 4.803 0.057 RESID 11 (F): H 9.054 9.054 9.091 -0.037 RESID 12 (A): HA 4.170 4.170 3.991 0.179 RESID 12 (A): H 9.244 9.244 8.769 0.475 RESID 13 (N): HA 4.550 4.550 4.628 -0.078 RESID 13 (N): H 7.710 7.710 8.204 -0.494 RESID 14 (G): H 8.469 8.469 8.033 0.436 RESID 15 (T): HA 4.377 4.377 4.539 -0.162 RESID 15 (T): H 8.072 8.072 7.832 0.240 RESID 16 (V): HA 4.573 4.573 4.626 -0.053 RESID 16 (V): H 8.753 8.753 8.642 0.111 RESID 17 (Y): HA 4.844 4.844 4.894 -0.050 RESID 17 (Y): H 8.526 8.526 8.219 0.307 RESID 18 (Y): HA 5.223 5.223 5.478 -0.255 RESID 18 (Y): H 9.116 9.116 9.246 -0.130 RESID 19 (F): HA 5.592 5.592 5.417 0.175 RESID 19 (F): H 9.319 9.319 9.753 -0.434 RESID 20 (N): HA 4.398 4.398 3.904 0.494 RESID 20 (N): H 8.181 8.181 8.342 -0.161 RESID 21 (H): HA 4.144 4.144 4.603 -0.459 RESID 21 (H): H 8.183 8.183 8.442 -0.259 RESID 22 (I): HA 3.845 3.845 4.193 -0.348 RESID 22 (I): H 8.356 8.356 8.286 0.070 RESID 23 (T): HA 4.082 4.082 4.245 -0.163 RESID 23 (T): H 7.365 7.365 8.233 -0.868 RESID 24 (N): HA 4.112 4.112 3.406 0.706 RESID 24 (N): H 8.066 8.066 8.205 -0.139 RESID 25 (A): HA 4.430 4.430 4.177 0.253 RESID 25 (A): H 7.133 7.133 7.225 -0.092 RESID 26 (S): HA 6.051 6.051 5.499 0.552 RESID 26 (S): H 8.402 8.402 8.297 0.105 RESID 27 (Q): HA 4.935 4.935 4.728 0.207 RESID 27 (Q): H 9.440 9.440 9.042 0.398 RESID 28 (F): HA 4.845 4.845 4.825 0.019 RESID 28 (F): H 8.987 8.987 8.779 0.208 RESID 29 (E): HA 4.335 4.335 4.232 0.103 RESID 29 (E): H 8.173 8.173 8.181 -0.008 RESID 30 (R): HA 2.648 2.648 4.037 -1.389 RESID 30 (R): H 8.596 8.596 8.447 0.149 RESID 31 (P): HA 3.873 3.873 4.321 -0.448 RESID 32 (S): HA 4.288 4.288 4.220 0.068 RESID 32 (S): H 8.242 8.242 8.338 -0.096 N HA C CA CB H RESID 3 (P): ----- 0.272 ----- ----- ----- ----- RESID 4 (P): ----- 0.117 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.638 RESID 6 (W): ----- 0.105 ----- ----- ----- -0.712 RESID 7 (E): ----- -0.084 ----- ----- ----- 0.720 RESID 8 (K): ----- -0.144 ----- ----- ----- 0.345 RESID 9 (R): ----- -0.165 ----- ----- ----- 0.239 RESID 10 (M): ----- 0.074 ----- ----- ----- 0.123 RESID 11 (F): ----- 0.057 ----- ----- ----- -0.037 RESID 12 (A): ----- 0.179 ----- ----- ----- 0.475 RESID 13 (N): ----- -0.078 ----- ----- ----- -0.494 RESID 14 (G): ----- ----- ----- ----- ----- 0.436 RESID 15 (T): ----- -0.162 ----- ----- ----- 0.240 RESID 16 (V): ----- -0.053 ----- ----- ----- 0.111 RESID 17 (Y): ----- -0.050 ----- ----- ----- 0.307 RESID 18 (Y): ----- -0.255 ----- ----- ----- -0.130 RESID 19 (F): ----- 0.175 ----- ----- ----- -0.434 RESID 20 (N): ----- 0.494 ----- ----- ----- -0.161 RESID 21 (H): ----- -0.459 ----- ----- ----- -0.259 RESID 22 (I): ----- -0.348 ----- ----- ----- 0.070 RESID 23 (T): ----- -0.163 ----- ----- ----- -0.868 RESID 24 (N): ----- 0.706 ----- ----- ----- -0.139 RESID 25 (A): ----- 0.253 ----- ----- ----- -0.092 RESID 26 (S): ----- 0.552 ----- ----- ----- 0.105 RESID 27 (Q): ----- 0.207 ----- ----- ----- 0.398 RESID 28 (F): ----- 0.019 ----- ----- ----- 0.208 RESID 29 (E): ----- 0.103 ----- ----- ----- -0.008 RESID 30 (R): ----- -1.389 ----- ----- ----- 0.149 RESID 31 (P): ----- -0.448 ----- ----- ----- ----- RESID 32 (S): ----- 0.068 ----- ----- ----- -0.096 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 33 Average Difference: -0.015 +/- 0.385 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: 0.374 ppm Count: 27 Average Difference: -0.042 +/- 0.379 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.213 0.400 RESID 3 (P): HA 4.844 4.844 4.791 0.053 RESID 4 (P): HA 4.330 4.330 4.314 0.016 RESID 5 (G): H 8.821 8.821 8.640 0.181 RESID 6 (W): HA 5.184 5.184 4.664 0.520 RESID 6 (W): H 7.389 7.389 7.559 -0.170 RESID 7 (E): HA 4.799 4.799 4.750 0.049 RESID 7 (E): H 9.767 9.767 8.796 0.971 RESID 8 (K): HA 4.284 4.284 3.221 1.063 RESID 8 (K): H 8.990 8.990 8.405 0.585 RESID 9 (R): HA 4.364 4.364 4.279 0.085 RESID 9 (R): H 8.830 8.830 8.667 0.163 RESID 10 (M): HA 5.072 5.072 5.001 0.071 RESID 10 (M): H 8.066 8.066 8.036 0.030 RESID 11 (F): HA 4.860 4.860 4.936 -0.076 RESID 11 (F): H 9.054 9.054 9.084 -0.030 RESID 12 (A): HA 4.170 4.170 4.065 0.105 RESID 12 (A): H 9.244 9.244 8.846 0.398 RESID 13 (N): HA 4.550 4.550 4.698 -0.148 RESID 13 (N): H 7.710 7.710 7.977 -0.267 RESID 14 (G): H 8.469 8.469 8.415 0.054 RESID 15 (T): HA 4.377 4.377 4.697 -0.320 RESID 15 (T): H 8.072 8.072 8.246 -0.174 RESID 16 (V): HA 4.573 4.573 4.573 -0.000 RESID 16 (V): H 8.753 8.753 8.942 -0.189 RESID 17 (Y): HA 4.844 4.844 5.072 -0.228 RESID 17 (Y): H 8.526 8.526 8.130 0.396 RESID 18 (Y): HA 5.223 5.223 5.207 0.016 RESID 18 (Y): H 9.116 9.116 9.377 -0.261 RESID 19 (F): HA 5.592 5.592 5.418 0.174 RESID 19 (F): H 9.319 9.319 9.409 -0.089 RESID 20 (N): HA 4.398 4.398 4.519 -0.121 RESID 20 (N): H 8.181 8.181 8.304 -0.123 RESID 21 (H): HA 4.144 4.144 4.414 -0.270 RESID 21 (H): H 8.183 8.183 8.201 -0.018 RESID 22 (I): HA 3.845 3.845 4.044 -0.199 RESID 22 (I): H 8.356 8.356 8.559 -0.203 RESID 23 (T): HA 4.082 4.082 4.276 -0.194 RESID 23 (T): H 7.365 7.365 8.195 -0.830 RESID 24 (N): HA 4.112 4.112 3.817 0.295 RESID 24 (N): H 8.066 8.066 8.443 -0.377 RESID 25 (A): HA 4.430 4.430 4.272 0.158 RESID 25 (A): H 7.133 7.133 7.138 -0.005 RESID 26 (S): HA 6.051 6.051 5.753 0.298 RESID 26 (S): H 8.402 8.402 8.250 0.152 RESID 27 (Q): HA 4.935 4.935 4.791 0.144 RESID 27 (Q): H 9.440 9.440 9.315 0.125 RESID 28 (F): HA 4.845 4.845 4.683 0.162 RESID 28 (F): H 8.987 8.987 8.974 0.013 RESID 29 (E): HA 4.335 4.335 4.369 -0.034 RESID 29 (E): H 8.173 8.173 8.154 0.019 RESID 30 (R): HA 2.648 2.648 4.631 -1.983 RESID 30 (R): H 8.596 8.596 8.644 -0.048 RESID 31 (P): HA 3.873 3.873 4.745 -0.872 RESID 32 (S): HA 4.288 4.288 4.583 -0.295 RESID 32 (S): H 8.242 8.242 8.446 -0.204 N HA C CA CB H RESID 3 (P): ----- 0.053 ----- ----- ----- ----- RESID 4 (P): ----- 0.016 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.181 RESID 6 (W): ----- 0.520 ----- ----- ----- -0.170 RESID 7 (E): ----- 0.049 ----- ----- ----- 0.971 RESID 8 (K): ----- 1.063 ----- ----- ----- 0.585 RESID 9 (R): ----- 0.085 ----- ----- ----- 0.163 RESID 10 (M): ----- 0.071 ----- ----- ----- 0.030 RESID 11 (F): ----- -0.076 ----- ----- ----- -0.030 RESID 12 (A): ----- 0.105 ----- ----- ----- 0.398 RESID 13 (N): ----- -0.148 ----- ----- ----- -0.267 RESID 14 (G): ----- ----- ----- ----- ----- 0.054 RESID 15 (T): ----- -0.320 ----- ----- ----- -0.174 RESID 16 (V): ----- -0.000 ----- ----- ----- -0.189 RESID 17 (Y): ----- -0.228 ----- ----- ----- 0.396 RESID 18 (Y): ----- 0.016 ----- ----- ----- -0.261 RESID 19 (F): ----- 0.174 ----- ----- ----- -0.089 RESID 20 (N): ----- -0.121 ----- ----- ----- -0.123 RESID 21 (H): ----- -0.270 ----- ----- ----- -0.018 RESID 22 (I): ----- -0.199 ----- ----- ----- -0.203 RESID 23 (T): ----- -0.194 ----- ----- ----- -0.830 RESID 24 (N): ----- 0.295 ----- ----- ----- -0.377 RESID 25 (A): ----- 0.158 ----- ----- ----- -0.005 RESID 26 (S): ----- 0.298 ----- ----- ----- 0.152 RESID 27 (Q): ----- 0.144 ----- ----- ----- 0.125 RESID 28 (F): ----- 0.162 ----- ----- ----- 0.013 RESID 29 (E): ----- -0.034 ----- ----- ----- 0.019 RESID 30 (R): ----- -1.983 ----- ----- ----- -0.048 RESID 31 (P): ----- -0.872 ----- ----- ----- ----- RESID 32 (S): ----- -0.295 ----- ----- ----- -0.204 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 33 Average Difference: 0.013 +/- 0.501 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: 0.327 ppm Count: 27 Average Difference: -0.004 +/- 0.333 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.728 -0.115 RESID 3 (P): HA 4.844 4.844 4.863 -0.019 RESID 4 (P): HA 4.330 4.330 4.270 0.060 RESID 5 (G): H 8.821 8.821 8.431 0.390 RESID 6 (W): HA 5.184 5.184 4.954 0.230 RESID 6 (W): H 7.389 7.389 7.626 -0.237 RESID 7 (E): HA 4.799 4.799 4.880 -0.081 RESID 7 (E): H 9.767 9.767 9.152 0.615 RESID 8 (K): HA 4.284 4.284 3.443 0.841 RESID 8 (K): H 8.990 8.990 8.481 0.509 RESID 9 (R): HA 4.364 4.364 4.382 -0.018 RESID 9 (R): H 8.830 8.830 8.601 0.229 RESID 10 (M): HA 5.072 5.072 5.058 0.014 RESID 10 (M): H 8.066 8.066 8.110 -0.044 RESID 11 (F): HA 4.860 4.860 4.889 -0.029 RESID 11 (F): H 9.054 9.054 9.140 -0.086 RESID 12 (A): HA 4.170 4.170 4.102 0.068 RESID 12 (A): H 9.244 9.244 8.797 0.447 RESID 13 (N): HA 4.550 4.550 4.713 -0.163 RESID 13 (N): H 7.710 7.710 7.980 -0.270 RESID 14 (G): H 8.469 8.469 8.424 0.045 RESID 15 (T): HA 4.377 4.377 4.681 -0.304 RESID 15 (T): H 8.072 8.072 8.161 -0.089 RESID 16 (V): HA 4.573 4.573 4.702 -0.129 RESID 16 (V): H 8.753 8.753 8.939 -0.186 RESID 17 (Y): HA 4.844 4.844 5.107 -0.263 RESID 17 (Y): H 8.526 8.526 8.528 -0.002 RESID 18 (Y): HA 5.223 5.223 5.472 -0.249 RESID 18 (Y): H 9.116 9.116 9.315 -0.199 RESID 19 (F): HA 5.592 5.592 5.391 0.201 RESID 19 (F): H 9.319 9.319 9.619 -0.300 RESID 20 (N): HA 4.398 4.398 4.101 0.297 RESID 20 (N): H 8.181 8.181 8.521 -0.340 RESID 21 (H): HA 4.144 4.144 4.655 -0.511 RESID 21 (H): H 8.183 8.183 8.458 -0.275 RESID 22 (I): HA 3.845 3.845 4.160 -0.315 RESID 22 (I): H 8.356 8.356 7.685 0.671 RESID 23 (T): HA 4.082 4.082 4.282 -0.200 RESID 23 (T): H 7.365 7.365 7.568 -0.203 RESID 24 (N): HA 4.112 4.112 3.368 0.744 RESID 24 (N): H 8.066 8.066 8.508 -0.442 RESID 25 (A): HA 4.430 4.430 4.144 0.286 RESID 25 (A): H 7.133 7.133 7.165 -0.032 RESID 26 (S): HA 6.051 6.051 5.743 0.308 RESID 26 (S): H 8.402 8.402 8.336 0.066 RESID 27 (Q): HA 4.935 4.935 4.509 0.426 RESID 27 (Q): H 9.440 9.440 9.319 0.121 RESID 28 (F): HA 4.845 4.845 4.749 0.096 RESID 28 (F): H 8.987 8.987 8.726 0.261 RESID 29 (E): HA 4.335 4.335 4.549 -0.214 RESID 29 (E): H 8.173 8.173 7.946 0.227 RESID 30 (R): HA 2.648 2.648 4.076 -1.428 RESID 30 (R): H 8.596 8.596 8.486 0.110 RESID 31 (P): HA 3.873 3.873 4.065 -0.192 RESID 32 (S): HA 4.288 4.288 4.538 -0.250 RESID 32 (S): H 8.242 8.242 7.684 0.558 N HA C CA CB H RESID 3 (P): ----- -0.019 ----- ----- ----- ----- RESID 4 (P): ----- 0.060 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.390 RESID 6 (W): ----- 0.230 ----- ----- ----- -0.237 RESID 7 (E): ----- -0.081 ----- ----- ----- 0.615 RESID 8 (K): ----- 0.841 ----- ----- ----- 0.509 RESID 9 (R): ----- -0.018 ----- ----- ----- 0.229 RESID 10 (M): ----- 0.014 ----- ----- ----- -0.044 RESID 11 (F): ----- -0.029 ----- ----- ----- -0.086 RESID 12 (A): ----- 0.068 ----- ----- ----- 0.447 RESID 13 (N): ----- -0.163 ----- ----- ----- -0.270 RESID 14 (G): ----- ----- ----- ----- ----- 0.045 RESID 15 (T): ----- -0.304 ----- ----- ----- -0.089 RESID 16 (V): ----- -0.129 ----- ----- ----- -0.186 RESID 17 (Y): ----- -0.263 ----- ----- ----- -0.002 RESID 18 (Y): ----- -0.249 ----- ----- ----- -0.199 RESID 19 (F): ----- 0.201 ----- ----- ----- -0.300 RESID 20 (N): ----- 0.297 ----- ----- ----- -0.340 RESID 21 (H): ----- -0.511 ----- ----- ----- -0.275 RESID 22 (I): ----- -0.315 ----- ----- ----- 0.671 RESID 23 (T): ----- -0.200 ----- ----- ----- -0.203 RESID 24 (N): ----- 0.744 ----- ----- ----- -0.442 RESID 25 (A): ----- 0.286 ----- ----- ----- -0.032 RESID 26 (S): ----- 0.308 ----- ----- ----- 0.066 RESID 27 (Q): ----- 0.426 ----- ----- ----- 0.121 RESID 28 (F): ----- 0.096 ----- ----- ----- 0.261 RESID 29 (E): ----- -0.214 ----- ----- ----- 0.227 RESID 30 (R): ----- -1.428 ----- ----- ----- 0.110 RESID 31 (P): ----- -0.192 ----- ----- ----- ----- RESID 32 (S): ----- -0.250 ----- ----- ----- 0.558 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 33 Average Difference: -0.010 +/- 0.417 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: 0.316 ppm Count: 27 Average Difference: -0.057 +/- 0.317 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.613 4.613 4.414 0.199 RESID 3 (P): HA 4.844 4.844 4.678 0.166 RESID 4 (P): HA 4.330 4.330 4.375 -0.045 RESID 5 (G): H 8.821 8.821 8.531 0.290 RESID 6 (W): HA 5.184 5.184 4.706 0.478 RESID 6 (W): H 7.389 7.389 7.647 -0.258 RESID 7 (E): HA 4.799 4.799 4.925 -0.126 RESID 7 (E): H 9.767 9.767 8.940 0.827 RESID 8 (K): HA 4.284 4.284 3.265 1.019 RESID 8 (K): H 8.990 8.990 8.518 0.472 RESID 9 (R): HA 4.364 4.364 4.162 0.202 RESID 9 (R): H 8.830 8.830 8.720 0.110 RESID 10 (M): HA 5.072 5.072 5.151 -0.079 RESID 10 (M): H 8.066 8.066 7.799 0.267 RESID 11 (F): HA 4.860 4.860 4.907 -0.047 RESID 11 (F): H 9.054 9.054 9.051 0.003 RESID 12 (A): HA 4.170 4.170 4.071 0.099 RESID 12 (A): H 9.244 9.244 8.871 0.373 RESID 13 (N): HA 4.550 4.550 4.710 -0.160 RESID 13 (N): H 7.710 7.710 7.986 -0.276 RESID 14 (G): H 8.469 8.469 8.416 0.053 RESID 15 (T): HA 4.377 4.377 4.714 -0.337 RESID 15 (T): H 8.072 8.072 8.170 -0.098 RESID 16 (V): HA 4.573 4.573 4.796 -0.223 RESID 16 (V): H 8.753 8.753 8.922 -0.169 RESID 17 (Y): HA 4.844 4.844 5.162 -0.318 RESID 17 (Y): H 8.526 8.526 8.678 -0.152 RESID 18 (Y): HA 5.223 5.223 5.130 0.093 RESID 18 (Y): H 9.116 9.116 9.460 -0.344 RESID 19 (F): HA 5.592 5.592 5.273 0.319 RESID 19 (F): H 9.319 9.319 9.399 -0.080 RESID 20 (N): HA 4.398 4.398 4.266 0.132 RESID 20 (N): H 8.181 8.181 8.356 -0.175 RESID 21 (H): HA 4.144 4.144 4.510 -0.366 RESID 21 (H): H 8.183 8.183 8.810 -0.627 RESID 22 (I): HA 3.845 3.845 4.028 -0.183 RESID 22 (I): H 8.356 8.356 7.555 0.801 RESID 23 (T): HA 4.082 4.082 4.296 -0.214 RESID 23 (T): H 7.365 7.365 7.617 -0.252 RESID 24 (N): HA 4.112 4.112 3.531 0.581 RESID 24 (N): H 8.066 8.066 8.402 -0.336 RESID 25 (A): HA 4.430 4.430 4.188 0.242 RESID 25 (A): H 7.133 7.133 7.226 -0.093 RESID 26 (S): HA 6.051 6.051 5.591 0.460 RESID 26 (S): H 8.402 8.402 8.239 0.163 RESID 27 (Q): HA 4.935 4.935 4.712 0.223 RESID 27 (Q): H 9.440 9.440 9.166 0.274 RESID 28 (F): HA 4.845 4.845 4.659 0.186 RESID 28 (F): H 8.987 8.987 8.948 0.039 RESID 29 (E): HA 4.335 4.335 4.286 0.049 RESID 29 (E): H 8.173 8.173 8.597 -0.424 RESID 30 (R): HA 2.648 2.648 4.056 -1.408 RESID 30 (R): H 8.596 8.596 8.331 0.265 RESID 31 (P): HA 3.873 3.873 4.228 -0.355 RESID 32 (S): HA 4.288 4.288 4.396 -0.108 RESID 32 (S): H 8.242 8.242 8.136 0.106 N HA C CA CB H RESID 3 (P): ----- 0.166 ----- ----- ----- ----- RESID 4 (P): ----- -0.045 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.290 RESID 6 (W): ----- 0.478 ----- ----- ----- -0.258 RESID 7 (E): ----- -0.126 ----- ----- ----- 0.827 RESID 8 (K): ----- 1.019 ----- ----- ----- 0.472 RESID 9 (R): ----- 0.202 ----- ----- ----- 0.110 RESID 10 (M): ----- -0.079 ----- ----- ----- 0.267 RESID 11 (F): ----- -0.047 ----- ----- ----- 0.003 RESID 12 (A): ----- 0.099 ----- ----- ----- 0.373 RESID 13 (N): ----- -0.160 ----- ----- ----- -0.276 RESID 14 (G): ----- ----- ----- ----- ----- 0.053 RESID 15 (T): ----- -0.337 ----- ----- ----- -0.098 RESID 16 (V): ----- -0.223 ----- ----- ----- -0.169 RESID 17 (Y): ----- -0.318 ----- ----- ----- -0.152 RESID 18 (Y): ----- 0.093 ----- ----- ----- -0.344 RESID 19 (F): ----- 0.319 ----- ----- ----- -0.080 RESID 20 (N): ----- 0.132 ----- ----- ----- -0.175 RESID 21 (H): ----- -0.366 ----- ----- ----- -0.627 RESID 22 (I): ----- -0.183 ----- ----- ----- 0.801 RESID 23 (T): ----- -0.214 ----- ----- ----- -0.252 RESID 24 (N): ----- 0.581 ----- ----- ----- -0.336 RESID 25 (A): ----- 0.242 ----- ----- ----- -0.093 RESID 26 (S): ----- 0.460 ----- ----- ----- 0.163 RESID 27 (Q): ----- 0.223 ----- ----- ----- 0.274 RESID 28 (F): ----- 0.186 ----- ----- ----- 0.039 RESID 29 (E): ----- 0.049 ----- ----- ----- -0.424 RESID 30 (R): ----- -1.408 ----- ----- ----- 0.265 RESID 31 (P): ----- -0.355 ----- ----- ----- ----- RESID 32 (S): ----- -0.108 ----- ----- ----- 0.106 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 33 Average Difference: -0.052 +/- 0.425 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: 27 Average Difference: -0.028 +/- 0.347 ppm