For BMRB entry 18334: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.496 -0.066 RESID 3 (K): N 122.592 122.592 122.591 0.001 RESID 3 (K): HA 4.629 4.629 4.565 0.064 RESID 3 (K): H 8.479 8.479 7.966 0.513 RESID 4 (P): HA 4.471 4.471 4.575 -0.104 RESID 5 (Q): N 119.721 119.721 123.091 -3.370 RESID 5 (Q): HA 4.229 4.229 3.943 0.286 RESID 5 (Q): H 8.457 8.457 8.514 -0.057 RESID 6 (Q): N 121.276 121.276 118.970 2.306 RESID 6 (Q): HA 4.186 4.186 4.000 0.186 RESID 6 (Q): H 8.209 8.209 8.450 -0.241 RESID 7 (E): N 119.814 119.814 118.939 0.875 RESID 7 (E): HA 3.993 3.993 4.473 -0.480 RESID 7 (E): H 8.481 8.481 7.713 0.768 RESID 8 (L): N 122.128 122.128 122.097 0.031 RESID 8 (L): HA 4.000 4.000 3.824 0.176 RESID 8 (L): CB 38.583 38.583 41.044 -2.461 RESID 8 (L): H 7.798 7.798 7.296 0.502 RESID 9 (E): N 119.454 119.454 117.005 2.449 RESID 9 (E): HA 4.079 4.079 3.869 0.210 RESID 9 (E): H 8.033 8.033 7.915 0.118 RESID 10 (E): N 119.338 119.338 120.307 -0.969 RESID 10 (E): HA 4.132 4.132 4.134 -0.002 RESID 10 (E): H 8.157 8.157 7.649 0.508 RESID 11 (C): N 119.277 119.277 120.315 -1.038 RESID 11 (C): HA 4.293 4.293 4.094 0.199 RESID 11 (C): H 7.940 7.940 8.091 -0.151 RESID 12 (Q): N 118.168 118.168 118.597 -0.429 RESID 12 (Q): HA 3.820 3.820 3.973 -0.153 RESID 12 (Q): H 8.591 8.591 8.626 -0.035 RESID 13 (N): N 118.601 118.601 119.043 -0.442 RESID 13 (N): HA 4.457 4.457 4.443 0.014 RESID 13 (N): H 8.495 8.495 8.074 0.421 RESID 14 (V): N 120.512 120.512 120.435 0.077 RESID 14 (V): HA 3.682 3.682 3.690 -0.008 RESID 14 (V): H 7.939 7.939 8.088 -0.149 RESID 15 (C): N 116.357 116.357 119.098 -2.741 RESID 15 (C): HA 4.498 4.498 4.253 0.245 RESID 15 (C): H 7.624 7.624 7.893 -0.269 RESID 16 (R): N 115.085 115.085 117.026 -1.941 RESID 16 (R): HA 4.284 4.284 4.185 0.099 RESID 16 (R): H 7.631 7.631 7.950 -0.319 RESID 17 (M): N 117.779 117.779 117.200 0.579 RESID 17 (M): HA 4.498 4.498 4.471 0.027 RESID 17 (M): H 7.666 7.666 7.522 0.144 RESID 18 (K): N 119.805 119.805 120.483 -0.678 RESID 18 (K): HA 3.939 3.939 4.248 -0.309 RESID 18 (K): CB 29.398 29.398 32.911 -3.513 RESID 18 (K): H 7.140 7.140 7.280 -0.140 RESID 19 (R): HA 4.333 4.333 4.276 0.057 RESID 20 (W): N 120.626 120.626 119.652 0.974 RESID 20 (W): HA 5.134 5.134 4.902 0.232 RESID 20 (W): CA 51.215 51.215 55.264 -4.049 RESID 20 (W): H 7.631 7.631 7.534 0.097 RESID 21 (S): N 115.180 115.180 116.031 -0.851 RESID 21 (S): HA 4.584 4.584 4.430 0.154 RESID 21 (S): H 8.387 8.387 8.518 -0.131 RESID 22 (T): N 116.947 116.947 116.855 0.092 RESID 22 (T): HA 3.836 3.836 4.059 -0.223 RESID 22 (T): CB 65.952 65.952 68.700 -2.748 RESID 22 (T): H 8.723 8.723 8.779 -0.056 RESID 23 (E): N 120.452 120.452 120.045 0.407 RESID 23 (E): HA 4.121 4.121 4.088 0.033 RESID 23 (E): H 8.558 8.558 8.645 -0.087 RESID 24 (M): N 119.365 119.365 118.358 1.007 RESID 24 (M): HA 4.027 4.027 4.233 -0.206 RESID 24 (M): H 7.472 7.472 7.544 -0.072 RESID 25 (V): N 122.660 122.660 119.779 2.881 RESID 25 (V): HA 3.603 3.603 3.747 -0.144 RESID 25 (V): H 8.353 8.353 7.991 0.362 RESID 26 (H): N 117.842 117.842 119.823 -1.981 RESID 26 (H): HA 4.755 4.755 4.213 0.542 RESID 26 (H): H 8.292 8.292 8.353 -0.061 RESID 27 (R): N 119.552 119.552 117.789 1.763 RESID 27 (R): HA 4.017 4.017 3.878 0.139 RESID 27 (R): H 8.040 8.040 8.147 -0.107 RESID 28 (C): N 120.884 120.884 120.428 0.456 RESID 28 (C): HA 4.338 4.338 4.050 0.288 RESID 28 (C): H 7.987 7.987 8.108 -0.121 RESID 29 (E): N 122.292 122.292 120.037 2.255 RESID 29 (E): HA 3.737 3.737 4.094 -0.357 RESID 29 (E): H 9.094 9.094 7.951 1.143 RESID 30 (K): N 120.478 120.478 118.631 1.847 RESID 30 (K): HA 4.194 4.194 3.924 0.270 RESID 30 (K): H 8.185 8.185 8.004 0.181 RESID 31 (K): N 121.389 121.389 120.158 1.231 RESID 31 (K): HA 4.223 4.223 4.091 0.132 RESID 31 (K): H 7.985 7.985 8.132 -0.147 RESID 32 (C): N 117.506 117.506 116.983 0.523 RESID 32 (C): HA 4.487 4.487 4.329 0.158 RESID 32 (C): H 8.098 8.098 8.295 -0.197 RESID 33 (E): N 119.475 119.475 119.211 0.264 RESID 33 (E): HA 4.065 4.065 4.113 -0.048 RESID 33 (E): H 7.753 7.753 7.933 -0.180 RESID 34 (E): N 118.873 118.873 118.429 0.444 RESID 34 (E): HA 4.111 4.111 4.222 -0.111 RESID 34 (E): H 8.072 8.072 7.902 0.170 RESID 35 (K): N 118.244 118.244 118.709 -0.465 RESID 35 (K): HA 4.070 4.070 4.131 -0.061 RESID 35 (K): H 7.732 7.732 8.417 -0.685 RESID 36 (F): N 117.068 117.068 117.511 -0.443 RESID 36 (F): HA 4.659 4.659 4.412 0.247 RESID 36 (F): CB 37.362 37.362 39.584 -2.222 RESID 36 (F): H 7.710 7.710 7.343 0.367 RESID 37 (E): N 120.796 120.796 120.084 0.712 RESID 37 (E): HA 4.248 4.248 4.282 -0.034 RESID 37 (E): H 8.125 8.125 7.867 0.258 RESID 38 (R): N 120.517 120.517 123.191 -2.674 RESID 38 (R): HA 4.358 4.358 4.116 0.242 RESID 38 (R): H 8.158 8.158 8.435 -0.277 RESID 39 (Q): N 120.472 120.472 117.110 3.362 RESID 39 (Q): HA 4.357 4.357 4.132 0.225 RESID 39 (Q): H 8.208 8.208 8.601 -0.393 RESID 40 (Q): N 121.629 121.629 117.394 4.235 RESID 40 (Q): HA 4.358 4.358 4.248 0.110 RESID 40 (Q): H 8.268 8.268 8.463 -0.195 N HA C CA CB H RESID 3 (K): 0.001 0.064 ----- ----- ----- 0.513 RESID 4 (P): ----- -0.104 ----- ----- ----- ----- RESID 5 (Q): -3.370 0.286 ----- ----- ----- -0.057 RESID 6 (Q): 2.306 0.186 ----- ----- ----- -0.241 RESID 7 (E): 0.875 -0.480 ----- ----- ----- 0.768 RESID 8 (L): 0.031 0.176 ----- ----- -2.461 0.502 RESID 9 (E): 2.449 0.210 ----- ----- ----- 0.118 RESID 10 (E): -0.969 -0.002 ----- ----- ----- 0.508 RESID 11 (C): -1.038 0.199 ----- ----- ----- -0.151 RESID 12 (Q): -0.429 -0.153 ----- ----- ----- -0.035 RESID 13 (N): -0.442 0.014 ----- ----- ----- 0.421 RESID 14 (V): 0.077 -0.008 ----- ----- ----- -0.149 RESID 15 (C): -2.741 0.245 ----- ----- ----- -0.269 RESID 16 (R): -1.941 0.099 ----- ----- ----- -0.319 RESID 17 (M): 0.579 0.027 ----- ----- ----- 0.144 RESID 18 (K): -0.678 -0.309 ----- ----- -3.513 -0.140 RESID 19 (R): ----- 0.057 ----- ----- ----- ----- RESID 20 (W): 0.974 0.232 ----- -4.049 ----- 0.097 RESID 21 (S): -0.851 0.154 ----- ----- ----- -0.131 RESID 22 (T): 0.092 -0.223 ----- ----- -2.748 -0.056 RESID 23 (E): 0.407 0.033 ----- ----- ----- -0.087 RESID 24 (M): 1.007 -0.206 ----- ----- ----- -0.072 RESID 25 (V): 2.881 -0.144 ----- ----- ----- 0.362 RESID 26 (H): -1.981 0.542 ----- ----- ----- -0.061 RESID 27 (R): 1.763 0.139 ----- ----- ----- -0.107 RESID 28 (C): 0.456 0.288 ----- ----- ----- -0.121 RESID 29 (E): 2.255 -0.357 ----- ----- ----- 1.143 RESID 30 (K): 1.847 0.270 ----- ----- ----- 0.181 RESID 31 (K): 1.231 0.132 ----- ----- ----- -0.147 RESID 32 (C): 0.523 0.158 ----- ----- ----- -0.197 RESID 33 (E): 0.264 -0.048 ----- ----- ----- -0.180 RESID 34 (E): 0.444 -0.111 ----- ----- ----- 0.170 RESID 35 (K): -0.465 -0.061 ----- ----- ----- -0.685 RESID 36 (F): -0.443 0.247 ----- ----- -2.222 0.367 RESID 37 (E): 0.712 -0.034 ----- ----- ----- 0.258 RESID 38 (R): -2.674 0.242 ----- ----- ----- -0.277 RESID 39 (Q): 3.362 0.225 ----- ----- ----- -0.393 RESID 40 (Q): 4.235 0.110 ----- ----- ----- -0.195 DATA CS_STAT_INFO N RMS: 1.701 ppm Count: 36 Average Difference: -0.299 +/- 1.698 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 39 Average Difference: -0.052 +/- 0.205 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: 4.049 ppm Count: 1 Average Difference: 4.049 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.779 ppm Count: 4 Average Difference: 2.736 +/- 0.561 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 36 Average Difference: -0.041 +/- 0.355 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.688 -0.258 RESID 3 (K): N 122.592 122.592 122.891 -0.299 RESID 3 (K): HA 4.629 4.629 4.675 -0.046 RESID 3 (K): H 8.479 8.479 8.313 0.166 RESID 4 (P): HA 4.471 4.471 4.449 0.022 RESID 5 (Q): N 119.721 119.721 118.024 1.697 RESID 5 (Q): HA 4.229 4.229 4.157 0.072 RESID 5 (Q): H 8.457 8.457 8.744 -0.287 RESID 6 (Q): N 121.276 121.276 119.476 1.800 RESID 6 (Q): HA 4.186 4.186 3.997 0.189 RESID 6 (Q): H 8.209 8.209 7.873 0.336 RESID 7 (E): N 119.814 119.814 119.077 0.737 RESID 7 (E): HA 3.993 3.993 4.238 -0.245 RESID 7 (E): H 8.481 8.481 7.813 0.668 RESID 8 (L): N 122.128 122.128 121.529 0.599 RESID 8 (L): HA 4.000 4.000 3.904 0.096 RESID 8 (L): CB 38.583 38.583 41.257 -2.674 RESID 8 (L): H 7.798 7.798 7.798 0.000 RESID 9 (E): N 119.454 119.454 117.974 1.480 RESID 9 (E): HA 4.079 4.079 3.855 0.224 RESID 9 (E): H 8.033 8.033 7.919 0.114 RESID 10 (E): N 119.338 119.338 119.477 -0.139 RESID 10 (E): HA 4.132 4.132 4.179 -0.047 RESID 10 (E): H 8.157 8.157 7.689 0.468 RESID 11 (C): N 119.277 119.277 120.671 -1.394 RESID 11 (C): HA 4.293 4.293 4.145 0.148 RESID 11 (C): H 7.940 7.940 7.918 0.022 RESID 12 (Q): N 118.168 118.168 118.474 -0.306 RESID 12 (Q): HA 3.820 3.820 3.925 -0.105 RESID 12 (Q): H 8.591 8.591 8.468 0.123 RESID 13 (N): N 118.601 118.601 118.625 -0.024 RESID 13 (N): HA 4.457 4.457 4.447 0.010 RESID 13 (N): H 8.495 8.495 7.977 0.518 RESID 14 (V): N 120.512 120.512 120.224 0.288 RESID 14 (V): HA 3.682 3.682 3.705 -0.023 RESID 14 (V): H 7.939 7.939 7.803 0.136 RESID 15 (C): N 116.357 116.357 119.487 -3.130 RESID 15 (C): HA 4.498 4.498 4.186 0.312 RESID 15 (C): H 7.624 7.624 7.943 -0.319 RESID 16 (R): N 115.085 115.085 117.211 -2.126 RESID 16 (R): HA 4.284 4.284 4.126 0.158 RESID 16 (R): H 7.631 7.631 7.865 -0.234 RESID 17 (M): N 117.779 117.779 117.002 0.777 RESID 17 (M): HA 4.498 4.498 4.334 0.164 RESID 17 (M): H 7.666 7.666 7.505 0.161 RESID 18 (K): N 119.805 119.805 119.830 -0.025 RESID 18 (K): HA 3.939 3.939 3.922 0.017 RESID 18 (K): CB 29.398 29.398 32.459 -3.061 RESID 18 (K): H 7.140 7.140 7.345 -0.205 RESID 19 (R): HA 4.333 4.333 4.365 -0.032 RESID 20 (W): N 120.626 120.626 119.612 1.014 RESID 20 (W): HA 5.134 5.134 4.913 0.221 RESID 20 (W): CA 51.215 51.215 54.346 -3.131 RESID 20 (W): H 7.631 7.631 7.452 0.179 RESID 21 (S): N 115.180 115.180 115.166 0.014 RESID 21 (S): HA 4.584 4.584 4.308 0.276 RESID 21 (S): H 8.387 8.387 8.403 -0.016 RESID 22 (T): N 116.947 116.947 116.145 0.802 RESID 22 (T): HA 3.836 3.836 3.955 -0.119 RESID 22 (T): CB 65.952 65.952 68.796 -2.844 RESID 22 (T): H 8.723 8.723 8.744 -0.021 RESID 23 (E): N 120.452 120.452 119.710 0.742 RESID 23 (E): HA 4.121 4.121 3.929 0.192 RESID 23 (E): H 8.558 8.558 8.592 -0.034 RESID 24 (M): N 119.365 119.365 118.461 0.904 RESID 24 (M): HA 4.027 4.027 4.252 -0.225 RESID 24 (M): H 7.472 7.472 7.517 -0.045 RESID 25 (V): N 122.660 122.660 120.339 2.321 RESID 25 (V): HA 3.603 3.603 3.685 -0.082 RESID 25 (V): H 8.353 8.353 7.624 0.729 RESID 26 (H): N 117.842 117.842 119.349 -1.507 RESID 26 (H): HA 4.755 4.755 4.242 0.513 RESID 26 (H): H 8.292 8.292 8.416 -0.124 RESID 27 (R): N 119.552 119.552 118.163 1.389 RESID 27 (R): HA 4.017 4.017 4.003 0.014 RESID 27 (R): H 8.040 8.040 8.345 -0.305 RESID 28 (C): N 120.884 120.884 120.581 0.303 RESID 28 (C): HA 4.338 4.338 4.124 0.214 RESID 28 (C): H 7.987 7.987 8.097 -0.110 RESID 29 (E): N 122.292 122.292 120.166 2.126 RESID 29 (E): HA 3.737 3.737 3.939 -0.202 RESID 29 (E): H 9.094 9.094 7.997 1.097 RESID 30 (K): N 120.478 120.478 118.981 1.497 RESID 30 (K): HA 4.194 4.194 4.005 0.189 RESID 30 (K): H 8.185 8.185 8.230 -0.045 RESID 31 (K): N 121.389 121.389 119.929 1.460 RESID 31 (K): HA 4.223 4.223 4.173 0.050 RESID 31 (K): H 7.985 7.985 8.302 -0.317 RESID 32 (C): N 117.506 117.506 117.328 0.178 RESID 32 (C): HA 4.487 4.487 4.347 0.140 RESID 32 (C): H 8.098 8.098 8.188 -0.090 RESID 33 (E): N 119.475 119.475 119.232 0.243 RESID 33 (E): HA 4.065 4.065 4.137 -0.072 RESID 33 (E): H 7.753 7.753 7.885 -0.132 RESID 34 (E): N 118.873 118.873 118.348 0.525 RESID 34 (E): HA 4.111 4.111 4.234 -0.123 RESID 34 (E): H 8.072 8.072 7.936 0.136 RESID 35 (K): N 118.244 118.244 120.144 -1.900 RESID 35 (K): HA 4.070 4.070 4.148 -0.078 RESID 35 (K): H 7.732 7.732 8.661 -0.929 RESID 36 (F): N 117.068 117.068 119.092 -2.024 RESID 36 (F): HA 4.659 4.659 4.368 0.291 RESID 36 (F): CB 37.362 37.362 39.167 -1.805 RESID 36 (F): H 7.710 7.710 7.664 0.046 RESID 37 (E): N 120.796 120.796 118.051 2.745 RESID 37 (E): HA 4.248 4.248 4.143 0.105 RESID 37 (E): H 8.125 8.125 7.687 0.438 RESID 38 (R): N 120.517 120.517 118.945 1.572 RESID 38 (R): HA 4.358 4.358 4.432 -0.074 RESID 38 (R): H 8.158 8.158 7.383 0.775 RESID 39 (Q): N 120.472 120.472 124.436 -3.964 RESID 39 (Q): HA 4.357 4.357 4.127 0.230 RESID 39 (Q): H 8.208 8.208 8.319 -0.111 RESID 40 (Q): N 121.629 121.629 123.812 -2.183 RESID 40 (Q): HA 4.358 4.358 4.612 -0.254 RESID 40 (Q): H 8.268 8.268 8.442 -0.174 N HA C CA CB H RESID 3 (K): -0.299 -0.046 ----- ----- ----- 0.166 RESID 4 (P): ----- 0.022 ----- ----- ----- ----- RESID 5 (Q): 1.697 0.072 ----- ----- ----- -0.287 RESID 6 (Q): 1.800 0.189 ----- ----- ----- 0.336 RESID 7 (E): 0.737 -0.245 ----- ----- ----- 0.668 RESID 8 (L): 0.599 0.096 ----- ----- -2.674 0.000 RESID 9 (E): 1.480 0.224 ----- ----- ----- 0.114 RESID 10 (E): -0.139 -0.047 ----- ----- ----- 0.468 RESID 11 (C): -1.394 0.148 ----- ----- ----- 0.022 RESID 12 (Q): -0.306 -0.105 ----- ----- ----- 0.123 RESID 13 (N): -0.024 0.010 ----- ----- ----- 0.518 RESID 14 (V): 0.288 -0.023 ----- ----- ----- 0.136 RESID 15 (C): -3.130 0.312 ----- ----- ----- -0.319 RESID 16 (R): -2.126 0.158 ----- ----- ----- -0.234 RESID 17 (M): 0.777 0.164 ----- ----- ----- 0.161 RESID 18 (K): -0.025 0.017 ----- ----- -3.061 -0.205 RESID 19 (R): ----- -0.032 ----- ----- ----- ----- RESID 20 (W): 1.014 0.221 ----- -3.131 ----- 0.179 RESID 21 (S): 0.014 0.276 ----- ----- ----- -0.016 RESID 22 (T): 0.802 -0.119 ----- ----- -2.844 -0.021 RESID 23 (E): 0.742 0.192 ----- ----- ----- -0.034 RESID 24 (M): 0.904 -0.225 ----- ----- ----- -0.045 RESID 25 (V): 2.321 -0.082 ----- ----- ----- 0.729 RESID 26 (H): -1.507 0.513 ----- ----- ----- -0.124 RESID 27 (R): 1.389 0.014 ----- ----- ----- -0.305 RESID 28 (C): 0.303 0.214 ----- ----- ----- -0.110 RESID 29 (E): 2.126 -0.202 ----- ----- ----- 1.097 RESID 30 (K): 1.497 0.189 ----- ----- ----- -0.045 RESID 31 (K): 1.460 0.050 ----- ----- ----- -0.317 RESID 32 (C): 0.178 0.140 ----- ----- ----- -0.090 RESID 33 (E): 0.243 -0.072 ----- ----- ----- -0.132 RESID 34 (E): 0.525 -0.123 ----- ----- ----- 0.136 RESID 35 (K): -1.900 -0.078 ----- ----- ----- -0.929 RESID 36 (F): -2.024 0.291 ----- ----- -1.805 0.046 RESID 37 (E): 2.745 0.105 ----- ----- ----- 0.438 RESID 38 (R): 1.572 -0.074 ----- ----- ----- 0.775 RESID 39 (Q): -3.964 0.230 ----- ----- ----- -0.111 RESID 40 (Q): -2.183 -0.254 ----- ----- ----- -0.174 DATA CS_STAT_INFO N RMS: 1.550 ppm Count: 36 Average Difference: -0.172 +/- 1.563 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 39 Average Difference: -0.048 +/- 0.179 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: 3.131 ppm Count: 1 Average Difference: 3.131 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.639 ppm Count: 4 Average Difference: 2.596 +/- 0.550 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 36 Average Difference: -0.073 +/- 0.377 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.430 -0.000 RESID 3 (K): N 122.592 122.592 120.773 1.819 RESID 3 (K): HA 4.629 4.629 4.209 0.420 RESID 3 (K): H 8.479 8.479 8.459 0.020 RESID 4 (P): HA 4.471 4.471 4.599 -0.128 RESID 5 (Q): N 119.721 119.721 122.357 -2.636 RESID 5 (Q): HA 4.229 4.229 3.976 0.253 RESID 5 (Q): H 8.457 8.457 8.488 -0.031 RESID 6 (Q): N 121.276 121.276 118.505 2.771 RESID 6 (Q): HA 4.186 4.186 3.983 0.203 RESID 6 (Q): H 8.209 8.209 8.547 -0.338 RESID 7 (E): N 119.814 119.814 119.437 0.377 RESID 7 (E): HA 3.993 3.993 4.230 -0.237 RESID 7 (E): H 8.481 8.481 7.834 0.647 RESID 8 (L): N 122.128 122.128 122.177 -0.049 RESID 8 (L): HA 4.000 4.000 3.850 0.150 RESID 8 (L): CB 38.583 38.583 41.048 -2.465 RESID 8 (L): H 7.798 7.798 7.705 0.093 RESID 9 (E): N 119.454 119.454 118.244 1.210 RESID 9 (E): HA 4.079 4.079 3.850 0.229 RESID 9 (E): H 8.033 8.033 7.694 0.339 RESID 10 (E): N 119.338 119.338 119.659 -0.321 RESID 10 (E): HA 4.132 4.132 4.129 0.003 RESID 10 (E): H 8.157 8.157 7.731 0.426 RESID 11 (C): N 119.277 119.277 120.610 -1.333 RESID 11 (C): HA 4.293 4.293 4.086 0.207 RESID 11 (C): H 7.940 7.940 7.969 -0.029 RESID 12 (Q): N 118.168 118.168 118.643 -0.475 RESID 12 (Q): HA 3.820 3.820 3.874 -0.054 RESID 12 (Q): H 8.591 8.591 8.365 0.226 RESID 13 (N): N 118.601 118.601 118.297 0.304 RESID 13 (N): HA 4.457 4.457 4.471 -0.014 RESID 13 (N): H 8.495 8.495 8.216 0.280 RESID 14 (V): N 120.512 120.512 120.920 -0.408 RESID 14 (V): HA 3.682 3.682 3.793 -0.111 RESID 14 (V): H 7.939 7.939 7.917 0.022 RESID 15 (C): N 116.357 116.357 120.031 -3.674 RESID 15 (C): HA 4.498 4.498 4.167 0.331 RESID 15 (C): H 7.624 7.624 7.920 -0.296 RESID 16 (R): N 115.085 115.085 116.936 -1.851 RESID 16 (R): HA 4.284 4.284 4.182 0.102 RESID 16 (R): H 7.631 7.631 7.936 -0.305 RESID 17 (M): N 117.779 117.779 117.105 0.674 RESID 17 (M): HA 4.498 4.498 4.488 0.010 RESID 17 (M): H 7.666 7.666 7.537 0.129 RESID 18 (K): N 119.805 119.805 119.976 -0.171 RESID 18 (K): HA 3.939 3.939 4.401 -0.462 RESID 18 (K): CB 29.398 29.398 31.904 -2.506 RESID 18 (K): H 7.140 7.140 7.499 -0.359 RESID 19 (R): HA 4.333 4.333 4.581 -0.248 RESID 20 (W): N 120.626 120.626 123.319 -2.693 RESID 20 (W): HA 5.134 5.134 4.603 0.531 RESID 20 (W): CA 51.215 51.215 58.070 -6.855 RESID 20 (W): H 7.631 7.631 8.155 -0.524 RESID 21 (S): N 115.180 115.180 109.669 5.511 RESID 21 (S): HA 4.584 4.584 4.633 -0.049 RESID 21 (S): H 8.387 8.387 7.522 0.865 RESID 22 (T): N 116.947 116.947 117.233 -0.286 RESID 22 (T): HA 3.836 3.836 3.937 -0.101 RESID 22 (T): CB 65.952 65.952 68.697 -2.745 RESID 22 (T): H 8.723 8.723 8.736 -0.013 RESID 23 (E): N 120.452 120.452 120.688 -0.236 RESID 23 (E): HA 4.121 4.121 4.025 0.096 RESID 23 (E): H 8.558 8.558 8.710 -0.152 RESID 24 (M): N 119.365 119.365 117.823 1.542 RESID 24 (M): HA 4.027 4.027 4.209 -0.182 RESID 24 (M): H 7.472 7.472 7.556 -0.084 RESID 25 (V): N 122.660 122.660 121.084 1.576 RESID 25 (V): HA 3.603 3.603 3.614 -0.011 RESID 25 (V): H 8.353 8.353 7.961 0.392 RESID 26 (H): N 117.842 117.842 118.998 -1.156 RESID 26 (H): HA 4.755 4.755 4.175 0.580 RESID 26 (H): H 8.292 8.292 8.427 -0.135 RESID 27 (R): N 119.552 119.552 119.153 0.399 RESID 27 (R): HA 4.017 4.017 3.919 0.098 RESID 27 (R): H 8.040 8.040 8.448 -0.408 RESID 28 (C): N 120.884 120.884 119.756 1.128 RESID 28 (C): HA 4.338 4.338 4.054 0.284 RESID 28 (C): H 7.987 7.987 8.340 -0.353 RESID 29 (E): N 122.292 122.292 120.115 2.177 RESID 29 (E): HA 3.737 3.737 3.850 -0.113 RESID 29 (E): H 9.094 9.094 8.134 0.960 RESID 30 (K): N 120.478 120.478 118.095 2.383 RESID 30 (K): HA 4.194 4.194 4.195 -0.001 RESID 30 (K): H 8.185 8.185 7.718 0.467 RESID 31 (K): N 121.389 121.389 119.870 1.519 RESID 31 (K): HA 4.223 4.223 4.282 -0.059 RESID 31 (K): H 7.985 7.985 7.602 0.383 RESID 32 (C): N 117.506 117.506 117.324 0.182 RESID 32 (C): HA 4.487 4.487 4.287 0.200 RESID 32 (C): H 8.098 8.098 8.305 -0.207 RESID 33 (E): N 119.475 119.475 119.270 0.205 RESID 33 (E): HA 4.065 4.065 4.006 0.059 RESID 33 (E): H 7.753 7.753 7.866 -0.113 RESID 34 (E): N 118.873 118.873 119.150 -0.277 RESID 34 (E): HA 4.111 4.111 4.074 0.037 RESID 34 (E): H 8.072 8.072 7.878 0.194 RESID 35 (K): N 118.244 118.244 117.964 0.280 RESID 35 (K): HA 4.070 4.070 4.107 -0.037 RESID 35 (K): H 7.732 7.732 8.461 -0.729 RESID 36 (F): N 117.068 117.068 118.645 -1.577 RESID 36 (F): HA 4.659 4.659 4.292 0.367 RESID 36 (F): CB 37.362 37.362 39.815 -2.453 RESID 36 (F): H 7.710 7.710 7.557 0.153 RESID 37 (E): N 120.796 120.796 116.226 4.570 RESID 37 (E): HA 4.248 4.248 4.159 0.089 RESID 37 (E): H 8.125 8.125 7.723 0.402 RESID 38 (R): N 120.517 120.517 120.558 -0.041 RESID 38 (R): HA 4.358 4.358 4.239 0.119 RESID 38 (R): H 8.158 8.158 7.360 0.798 RESID 39 (Q): N 120.472 120.472 121.114 -0.642 RESID 39 (Q): HA 4.357 4.357 4.465 -0.108 RESID 39 (Q): H 8.208 8.208 8.217 -0.009 RESID 40 (Q): N 121.629 121.629 120.154 1.475 RESID 40 (Q): HA 4.358 4.358 4.976 -0.618 RESID 40 (Q): H 8.268 8.268 8.630 -0.362 N HA C CA CB H RESID 3 (K): 1.819 0.420 ----- ----- ----- 0.020 RESID 4 (P): ----- -0.128 ----- ----- ----- ----- RESID 5 (Q): -2.636 0.253 ----- ----- ----- -0.031 RESID 6 (Q): 2.771 0.203 ----- ----- ----- -0.338 RESID 7 (E): 0.377 -0.237 ----- ----- ----- 0.647 RESID 8 (L): -0.049 0.150 ----- ----- -2.465 0.093 RESID 9 (E): 1.210 0.229 ----- ----- ----- 0.339 RESID 10 (E): -0.321 0.003 ----- ----- ----- 0.426 RESID 11 (C): -1.333 0.207 ----- ----- ----- -0.029 RESID 12 (Q): -0.475 -0.054 ----- ----- ----- 0.226 RESID 13 (N): 0.304 -0.014 ----- ----- ----- 0.280 RESID 14 (V): -0.408 -0.111 ----- ----- ----- 0.022 RESID 15 (C): -3.674 0.331 ----- ----- ----- -0.296 RESID 16 (R): -1.851 0.102 ----- ----- ----- -0.305 RESID 17 (M): 0.674 0.010 ----- ----- ----- 0.129 RESID 18 (K): -0.171 -0.462 ----- ----- -2.506 -0.359 RESID 19 (R): ----- -0.248 ----- ----- ----- ----- RESID 20 (W): -2.693 0.531 ----- -6.855 ----- -0.524 RESID 21 (S): 5.511 -0.049 ----- ----- ----- 0.865 RESID 22 (T): -0.286 -0.101 ----- ----- -2.745 -0.013 RESID 23 (E): -0.236 0.096 ----- ----- ----- -0.152 RESID 24 (M): 1.542 -0.182 ----- ----- ----- -0.084 RESID 25 (V): 1.576 -0.011 ----- ----- ----- 0.392 RESID 26 (H): -1.156 0.580 ----- ----- ----- -0.135 RESID 27 (R): 0.399 0.098 ----- ----- ----- -0.408 RESID 28 (C): 1.128 0.284 ----- ----- ----- -0.353 RESID 29 (E): 2.177 -0.113 ----- ----- ----- 0.960 RESID 30 (K): 2.383 -0.001 ----- ----- ----- 0.467 RESID 31 (K): 1.519 -0.059 ----- ----- ----- 0.383 RESID 32 (C): 0.182 0.200 ----- ----- ----- -0.207 RESID 33 (E): 0.205 0.059 ----- ----- ----- -0.113 RESID 34 (E): -0.277 0.037 ----- ----- ----- 0.194 RESID 35 (K): 0.280 -0.037 ----- ----- ----- -0.729 RESID 36 (F): -1.577 0.367 ----- ----- -2.453 0.153 RESID 37 (E): 4.570 0.089 ----- ----- ----- 0.402 RESID 38 (R): -0.041 0.119 ----- ----- ----- 0.798 RESID 39 (Q): -0.642 -0.108 ----- ----- ----- -0.009 RESID 40 (Q): 1.475 -0.618 ----- ----- ----- -0.362 DATA CS_STAT_INFO N RMS: 1.853 ppm Count: 36 Average Difference: -0.341 +/- 1.847 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 39 Average Difference: -0.047 +/- 0.239 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: 6.855 ppm Count: 1 Average Difference: 6.855 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.545 ppm Count: 4 Average Difference: 2.542 +/- 0.137 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 36 Average Difference: -0.065 +/- 0.397 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.806 -0.376 RESID 3 (K): N 122.592 122.592 120.987 1.605 RESID 3 (K): HA 4.629 4.629 4.577 0.052 RESID 3 (K): H 8.479 8.479 8.434 0.045 RESID 4 (P): HA 4.471 4.471 4.449 0.022 RESID 5 (Q): N 119.721 119.721 118.260 1.461 RESID 5 (Q): HA 4.229 4.229 4.156 0.073 RESID 5 (Q): H 8.457 8.457 8.611 -0.154 RESID 6 (Q): N 121.276 121.276 118.637 2.639 RESID 6 (Q): HA 4.186 4.186 4.042 0.144 RESID 6 (Q): H 8.209 8.209 7.737 0.472 RESID 7 (E): N 119.814 119.814 119.205 0.609 RESID 7 (E): HA 3.993 3.993 4.264 -0.271 RESID 7 (E): H 8.481 8.481 7.735 0.746 RESID 8 (L): N 122.128 122.128 122.202 -0.074 RESID 8 (L): HA 4.000 4.000 3.886 0.114 RESID 8 (L): CB 38.583 38.583 41.118 -2.535 RESID 8 (L): H 7.798 7.798 7.440 0.358 RESID 9 (E): N 119.454 119.454 117.960 1.494 RESID 9 (E): HA 4.079 4.079 3.858 0.221 RESID 9 (E): H 8.033 8.033 7.838 0.195 RESID 10 (E): N 119.338 119.338 119.705 -0.367 RESID 10 (E): HA 4.132 4.132 4.130 0.002 RESID 10 (E): H 8.157 8.157 7.569 0.588 RESID 11 (C): N 119.277 119.277 120.690 -1.413 RESID 11 (C): HA 4.293 4.293 4.078 0.215 RESID 11 (C): H 7.940 7.940 7.933 0.007 RESID 12 (Q): N 118.168 118.168 118.623 -0.455 RESID 12 (Q): HA 3.820 3.820 3.901 -0.081 RESID 12 (Q): H 8.591 8.591 8.446 0.145 RESID 13 (N): N 118.601 118.601 118.098 0.503 RESID 13 (N): HA 4.457 4.457 4.480 -0.023 RESID 13 (N): H 8.495 8.495 7.968 0.527 RESID 14 (V): N 120.512 120.512 120.154 0.358 RESID 14 (V): HA 3.682 3.682 3.848 -0.166 RESID 14 (V): H 7.939 7.939 7.733 0.206 RESID 15 (C): N 116.357 116.357 119.579 -3.222 RESID 15 (C): HA 4.498 4.498 4.179 0.319 RESID 15 (C): H 7.624 7.624 7.834 -0.210 RESID 16 (R): N 115.085 115.085 117.573 -2.488 RESID 16 (R): HA 4.284 4.284 4.153 0.131 RESID 16 (R): H 7.631 7.631 7.921 -0.290 RESID 17 (M): N 117.779 117.779 116.695 1.084 RESID 17 (M): HA 4.498 4.498 4.470 0.028 RESID 17 (M): H 7.666 7.666 7.347 0.319 RESID 18 (K): N 119.805 119.805 120.144 -0.339 RESID 18 (K): HA 3.939 3.939 4.516 -0.577 RESID 18 (K): CB 29.398 29.398 33.038 -3.640 RESID 18 (K): H 7.140 7.140 7.613 -0.473 RESID 19 (R): HA 4.333 4.333 4.485 -0.152 RESID 20 (W): N 120.626 120.626 119.409 1.217 RESID 20 (W): HA 5.134 5.134 4.721 0.413 RESID 20 (W): CA 51.215 51.215 56.274 -5.059 RESID 20 (W): H 7.631 7.631 7.940 -0.309 RESID 21 (S): N 115.180 115.180 115.558 -0.378 RESID 21 (S): HA 4.584 4.584 4.420 0.164 RESID 21 (S): H 8.387 8.387 8.409 -0.022 RESID 22 (T): N 116.947 116.947 117.331 -0.384 RESID 22 (T): HA 3.836 3.836 4.069 -0.233 RESID 22 (T): CB 65.952 65.952 68.743 -2.791 RESID 22 (T): H 8.723 8.723 8.789 -0.066 RESID 23 (E): N 120.452 120.452 120.793 -0.341 RESID 23 (E): HA 4.121 4.121 4.027 0.094 RESID 23 (E): H 8.558 8.558 8.679 -0.121 RESID 24 (M): N 119.365 119.365 118.517 0.848 RESID 24 (M): HA 4.027 4.027 4.196 -0.169 RESID 24 (M): H 7.472 7.472 7.795 -0.323 RESID 25 (V): N 122.660 122.660 120.434 2.226 RESID 25 (V): HA 3.603 3.603 3.601 0.002 RESID 25 (V): H 8.353 8.353 7.854 0.499 RESID 26 (H): N 117.842 117.842 119.032 -1.190 RESID 26 (H): HA 4.755 4.755 4.145 0.610 RESID 26 (H): H 8.292 8.292 8.514 -0.222 RESID 27 (R): N 119.552 119.552 118.778 0.774 RESID 27 (R): HA 4.017 4.017 3.907 0.110 RESID 27 (R): H 8.040 8.040 8.360 -0.320 RESID 28 (C): N 120.884 120.884 119.609 1.275 RESID 28 (C): HA 4.338 4.338 4.012 0.326 RESID 28 (C): H 7.987 7.987 8.430 -0.443 RESID 29 (E): N 122.292 122.292 119.647 2.645 RESID 29 (E): HA 3.737 3.737 3.929 -0.192 RESID 29 (E): H 9.094 9.094 7.970 1.124 RESID 30 (K): N 120.478 120.478 119.657 0.821 RESID 30 (K): HA 4.194 4.194 3.932 0.262 RESID 30 (K): H 8.185 8.185 7.849 0.336 RESID 31 (K): N 121.389 121.389 118.152 3.237 RESID 31 (K): HA 4.223 4.223 3.964 0.259 RESID 31 (K): H 7.985 7.985 8.071 -0.086 RESID 32 (C): N 117.506 117.506 118.663 -1.157 RESID 32 (C): HA 4.487 4.487 4.285 0.202 RESID 32 (C): H 8.098 8.098 7.967 0.131 RESID 33 (E): N 119.475 119.475 118.903 0.572 RESID 33 (E): HA 4.065 4.065 4.069 -0.004 RESID 33 (E): H 7.753 7.753 7.794 -0.041 RESID 34 (E): N 118.873 118.873 119.879 -1.006 RESID 34 (E): HA 4.111 4.111 4.014 0.097 RESID 34 (E): H 8.072 8.072 8.654 -0.582 RESID 35 (K): N 118.244 118.244 118.738 -0.494 RESID 35 (K): HA 4.070 4.070 4.123 -0.053 RESID 35 (K): H 7.732 7.732 8.582 -0.850 RESID 36 (F): N 117.068 117.068 119.002 -1.934 RESID 36 (F): HA 4.659 4.659 4.316 0.343 RESID 36 (F): CB 37.362 37.362 39.458 -2.096 RESID 36 (F): H 7.710 7.710 7.532 0.178 RESID 37 (E): N 120.796 120.796 118.179 2.617 RESID 37 (E): HA 4.248 4.248 4.142 0.106 RESID 37 (E): H 8.125 8.125 7.761 0.364 RESID 38 (R): N 120.517 120.517 118.546 1.971 RESID 38 (R): HA 4.358 4.358 4.515 -0.157 RESID 38 (R): H 8.158 8.158 7.450 0.708 RESID 39 (Q): N 120.472 120.472 121.505 -1.033 RESID 39 (Q): HA 4.357 4.357 4.456 -0.099 RESID 39 (Q): H 8.208 8.208 8.228 -0.020 RESID 40 (Q): N 121.629 121.629 120.189 1.440 RESID 40 (Q): HA 4.358 4.358 4.366 -0.008 RESID 40 (Q): H 8.268 8.268 8.534 -0.266 N HA C CA CB H RESID 3 (K): 1.605 0.052 ----- ----- ----- 0.045 RESID 4 (P): ----- 0.022 ----- ----- ----- ----- RESID 5 (Q): 1.461 0.073 ----- ----- ----- -0.154 RESID 6 (Q): 2.639 0.144 ----- ----- ----- 0.472 RESID 7 (E): 0.609 -0.271 ----- ----- ----- 0.746 RESID 8 (L): -0.074 0.114 ----- ----- -2.535 0.358 RESID 9 (E): 1.494 0.221 ----- ----- ----- 0.195 RESID 10 (E): -0.367 0.002 ----- ----- ----- 0.588 RESID 11 (C): -1.413 0.215 ----- ----- ----- 0.007 RESID 12 (Q): -0.455 -0.081 ----- ----- ----- 0.145 RESID 13 (N): 0.503 -0.023 ----- ----- ----- 0.527 RESID 14 (V): 0.358 -0.166 ----- ----- ----- 0.206 RESID 15 (C): -3.222 0.319 ----- ----- ----- -0.210 RESID 16 (R): -2.488 0.131 ----- ----- ----- -0.290 RESID 17 (M): 1.084 0.028 ----- ----- ----- 0.319 RESID 18 (K): -0.339 -0.577 ----- ----- -3.640 -0.473 RESID 19 (R): ----- -0.152 ----- ----- ----- ----- RESID 20 (W): 1.217 0.413 ----- -5.059 ----- -0.309 RESID 21 (S): -0.378 0.164 ----- ----- ----- -0.022 RESID 22 (T): -0.384 -0.233 ----- ----- -2.791 -0.066 RESID 23 (E): -0.341 0.094 ----- ----- ----- -0.121 RESID 24 (M): 0.848 -0.169 ----- ----- ----- -0.323 RESID 25 (V): 2.226 0.002 ----- ----- ----- 0.499 RESID 26 (H): -1.190 0.610 ----- ----- ----- -0.222 RESID 27 (R): 0.774 0.110 ----- ----- ----- -0.320 RESID 28 (C): 1.275 0.326 ----- ----- ----- -0.443 RESID 29 (E): 2.645 -0.192 ----- ----- ----- 1.124 RESID 30 (K): 0.821 0.262 ----- ----- ----- 0.336 RESID 31 (K): 3.237 0.259 ----- ----- ----- -0.086 RESID 32 (C): -1.157 0.202 ----- ----- ----- 0.131 RESID 33 (E): 0.572 -0.004 ----- ----- ----- -0.041 RESID 34 (E): -1.006 0.097 ----- ----- ----- -0.582 RESID 35 (K): -0.494 -0.053 ----- ----- ----- -0.850 RESID 36 (F): -1.934 0.343 ----- ----- -2.096 0.178 RESID 37 (E): 2.617 0.106 ----- ----- ----- 0.364 RESID 38 (R): 1.971 -0.157 ----- ----- ----- 0.708 RESID 39 (Q): -1.033 -0.099 ----- ----- ----- -0.020 RESID 40 (Q): 1.440 -0.008 ----- ----- ----- -0.266 DATA CS_STAT_INFO N RMS: 1.534 ppm Count: 36 Average Difference: -0.364 +/- 1.512 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 39 Average Difference: -0.045 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.059 ppm Count: 1 Average Difference: 5.059 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.822 ppm Count: 4 Average Difference: 2.766 +/- 0.650 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 36 Average Difference: -0.060 +/- 0.414 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.382 0.048 RESID 3 (K): N 122.592 122.592 120.428 2.164 RESID 3 (K): HA 4.629 4.629 4.530 0.099 RESID 3 (K): H 8.479 8.479 8.264 0.215 RESID 4 (P): HA 4.471 4.471 4.444 0.027 RESID 5 (Q): N 119.721 119.721 117.857 1.864 RESID 5 (Q): HA 4.229 4.229 3.966 0.264 RESID 5 (Q): H 8.457 8.457 8.665 -0.208 RESID 6 (Q): N 121.276 121.276 118.953 2.323 RESID 6 (Q): HA 4.186 4.186 4.007 0.179 RESID 6 (Q): H 8.209 8.209 7.687 0.522 RESID 7 (E): N 119.814 119.814 119.049 0.765 RESID 7 (E): HA 3.993 3.993 4.246 -0.253 RESID 7 (E): H 8.481 8.481 7.692 0.789 RESID 8 (L): N 122.128 122.128 121.876 0.252 RESID 8 (L): HA 4.000 4.000 3.886 0.114 RESID 8 (L): CB 38.583 38.583 41.080 -2.497 RESID 8 (L): H 7.798 7.798 7.254 0.544 RESID 9 (E): N 119.454 119.454 117.063 2.391 RESID 9 (E): HA 4.079 4.079 3.882 0.197 RESID 9 (E): H 8.033 8.033 7.773 0.260 RESID 10 (E): N 119.338 119.338 119.768 -0.430 RESID 10 (E): HA 4.132 4.132 4.159 -0.027 RESID 10 (E): H 8.157 8.157 7.812 0.345 RESID 11 (C): N 119.277 119.277 120.731 -1.454 RESID 11 (C): HA 4.293 4.293 4.113 0.180 RESID 11 (C): H 7.940 7.940 7.987 -0.047 RESID 12 (Q): N 118.168 118.168 118.538 -0.370 RESID 12 (Q): HA 3.820 3.820 3.900 -0.080 RESID 12 (Q): H 8.591 8.591 8.409 0.182 RESID 13 (N): N 118.601 118.601 118.796 -0.195 RESID 13 (N): HA 4.457 4.457 4.460 -0.003 RESID 13 (N): H 8.495 8.495 8.133 0.362 RESID 14 (V): N 120.512 120.512 120.184 0.328 RESID 14 (V): HA 3.682 3.682 3.731 -0.049 RESID 14 (V): H 7.939 7.939 7.943 -0.004 RESID 15 (C): N 116.357 116.357 119.571 -3.214 RESID 15 (C): HA 4.498 4.498 4.161 0.337 RESID 15 (C): H 7.624 7.624 7.952 -0.328 RESID 16 (R): N 115.085 115.085 116.894 -1.809 RESID 16 (R): HA 4.284 4.284 4.160 0.124 RESID 16 (R): H 7.631 7.631 7.880 -0.249 RESID 17 (M): N 117.779 117.779 117.100 0.679 RESID 17 (M): HA 4.498 4.498 4.468 0.030 RESID 17 (M): H 7.666 7.666 7.660 0.006 RESID 18 (K): N 119.805 119.805 120.656 -0.851 RESID 18 (K): HA 3.939 3.939 4.505 -0.566 RESID 18 (K): CB 29.398 29.398 33.052 -3.654 RESID 18 (K): H 7.140 7.140 7.688 -0.548 RESID 19 (R): HA 4.333 4.333 4.569 -0.236 RESID 20 (W): N 120.626 120.626 120.730 -0.104 RESID 20 (W): HA 5.134 5.134 4.880 0.254 RESID 20 (W): CA 51.215 51.215 56.059 -4.844 RESID 20 (W): H 7.631 7.631 8.026 -0.395 RESID 21 (S): N 115.180 115.180 116.113 -0.933 RESID 21 (S): HA 4.584 4.584 4.369 0.215 RESID 21 (S): H 8.387 8.387 8.480 -0.093 RESID 22 (T): N 116.947 116.947 117.346 -0.399 RESID 22 (T): HA 3.836 3.836 4.054 -0.218 RESID 22 (T): CB 65.952 65.952 68.769 -2.817 RESID 22 (T): H 8.723 8.723 8.794 -0.071 RESID 23 (E): N 120.452 120.452 119.873 0.579 RESID 23 (E): HA 4.121 4.121 4.064 0.057 RESID 23 (E): H 8.558 8.558 8.750 -0.192 RESID 24 (M): N 119.365 119.365 118.359 1.006 RESID 24 (M): HA 4.027 4.027 4.231 -0.204 RESID 24 (M): H 7.472 7.472 7.532 -0.060 RESID 25 (V): N 122.660 122.660 120.594 2.066 RESID 25 (V): HA 3.603 3.603 3.589 0.014 RESID 25 (V): H 8.353 8.353 7.981 0.372 RESID 26 (H): N 117.842 117.842 118.910 -1.068 RESID 26 (H): HA 4.755 4.755 4.162 0.593 RESID 26 (H): H 8.292 8.292 8.487 -0.195 RESID 27 (R): N 119.552 119.552 119.388 0.164 RESID 27 (R): HA 4.017 4.017 4.004 0.013 RESID 27 (R): H 8.040 8.040 8.150 -0.110 RESID 28 (C): N 120.884 120.884 119.526 1.358 RESID 28 (C): HA 4.338 4.338 4.050 0.288 RESID 28 (C): H 7.987 7.987 8.432 -0.445 RESID 29 (E): N 122.292 122.292 120.206 2.086 RESID 29 (E): HA 3.737 3.737 3.828 -0.091 RESID 29 (E): H 9.094 9.094 8.157 0.937 RESID 30 (K): N 120.478 120.478 118.862 1.616 RESID 30 (K): HA 4.194 4.194 4.140 0.054 RESID 30 (K): H 8.185 8.185 7.750 0.435 RESID 31 (K): N 121.389 121.389 119.865 1.524 RESID 31 (K): HA 4.223 4.223 3.946 0.277 RESID 31 (K): H 7.985 7.985 8.086 -0.101 RESID 32 (C): N 117.506 117.506 117.350 0.156 RESID 32 (C): HA 4.487 4.487 4.260 0.227 RESID 32 (C): H 8.098 8.098 8.135 -0.037 RESID 33 (E): N 119.475 119.475 120.031 -0.556 RESID 33 (E): HA 4.065 4.065 3.950 0.115 RESID 33 (E): H 7.753 7.753 8.003 -0.250 RESID 34 (E): N 118.873 118.873 120.052 -1.179 RESID 34 (E): HA 4.111 4.111 4.193 -0.082 RESID 34 (E): H 8.072 8.072 8.369 -0.297 RESID 35 (K): N 118.244 118.244 119.616 -1.372 RESID 35 (K): HA 4.070 4.070 4.117 -0.047 RESID 35 (K): H 7.732 7.732 8.323 -0.591 RESID 36 (F): N 117.068 117.068 119.621 -2.553 RESID 36 (F): HA 4.659 4.659 4.294 0.365 RESID 36 (F): CB 37.362 37.362 39.485 -2.123 RESID 36 (F): H 7.710 7.710 7.623 0.087 RESID 37 (E): N 120.796 120.796 116.167 4.629 RESID 37 (E): HA 4.248 4.248 4.137 0.111 RESID 37 (E): H 8.125 8.125 7.675 0.450 RESID 38 (R): N 120.517 120.517 120.642 -0.125 RESID 38 (R): HA 4.358 4.358 4.323 0.035 RESID 38 (R): H 8.158 8.158 7.255 0.903 RESID 39 (Q): N 120.472 120.472 120.078 0.394 RESID 39 (Q): HA 4.357 4.357 4.068 0.289 RESID 39 (Q): H 8.208 8.208 8.586 -0.378 RESID 40 (Q): N 121.629 121.629 117.825 3.804 RESID 40 (Q): HA 4.358 4.358 4.290 0.068 RESID 40 (Q): H 8.268 8.268 7.791 0.477 N HA C CA CB H RESID 3 (K): 2.164 0.099 ----- ----- ----- 0.215 RESID 4 (P): ----- 0.027 ----- ----- ----- ----- RESID 5 (Q): 1.864 0.264 ----- ----- ----- -0.208 RESID 6 (Q): 2.323 0.179 ----- ----- ----- 0.522 RESID 7 (E): 0.765 -0.253 ----- ----- ----- 0.789 RESID 8 (L): 0.252 0.114 ----- ----- -2.497 0.544 RESID 9 (E): 2.391 0.197 ----- ----- ----- 0.260 RESID 10 (E): -0.430 -0.027 ----- ----- ----- 0.345 RESID 11 (C): -1.454 0.180 ----- ----- ----- -0.047 RESID 12 (Q): -0.370 -0.080 ----- ----- ----- 0.182 RESID 13 (N): -0.195 -0.003 ----- ----- ----- 0.362 RESID 14 (V): 0.328 -0.049 ----- ----- ----- -0.004 RESID 15 (C): -3.214 0.337 ----- ----- ----- -0.328 RESID 16 (R): -1.809 0.124 ----- ----- ----- -0.249 RESID 17 (M): 0.679 0.030 ----- ----- ----- 0.006 RESID 18 (K): -0.851 -0.566 ----- ----- -3.654 -0.548 RESID 19 (R): ----- -0.236 ----- ----- ----- ----- RESID 20 (W): -0.104 0.254 ----- -4.844 ----- -0.395 RESID 21 (S): -0.933 0.215 ----- ----- ----- -0.093 RESID 22 (T): -0.399 -0.218 ----- ----- -2.817 -0.071 RESID 23 (E): 0.579 0.057 ----- ----- ----- -0.192 RESID 24 (M): 1.006 -0.204 ----- ----- ----- -0.060 RESID 25 (V): 2.066 0.014 ----- ----- ----- 0.372 RESID 26 (H): -1.068 0.593 ----- ----- ----- -0.195 RESID 27 (R): 0.164 0.013 ----- ----- ----- -0.110 RESID 28 (C): 1.358 0.288 ----- ----- ----- -0.445 RESID 29 (E): 2.086 -0.091 ----- ----- ----- 0.937 RESID 30 (K): 1.616 0.054 ----- ----- ----- 0.435 RESID 31 (K): 1.524 0.277 ----- ----- ----- -0.101 RESID 32 (C): 0.156 0.227 ----- ----- ----- -0.037 RESID 33 (E): -0.556 0.115 ----- ----- ----- -0.250 RESID 34 (E): -1.179 -0.082 ----- ----- ----- -0.297 RESID 35 (K): -1.372 -0.047 ----- ----- ----- -0.591 RESID 36 (F): -2.553 0.365 ----- ----- -2.123 0.087 RESID 37 (E): 4.629 0.111 ----- ----- ----- 0.450 RESID 38 (R): -0.125 0.035 ----- ----- ----- 0.903 RESID 39 (Q): 0.394 0.289 ----- ----- ----- -0.378 RESID 40 (Q): 3.804 0.068 ----- ----- ----- 0.477 DATA CS_STAT_INFO N RMS: 1.687 ppm Count: 36 Average Difference: -0.376 +/- 1.668 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 39 Average Difference: -0.070 +/- 0.207 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: 4.844 ppm Count: 1 Average Difference: 4.844 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.830 ppm Count: 4 Average Difference: 2.773 +/- 0.653 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 36 Average Difference: -0.064 +/- 0.397 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.562 -0.132 RESID 3 (K): N 122.592 122.592 118.391 4.201 RESID 3 (K): HA 4.629 4.629 4.187 0.442 RESID 3 (K): H 8.479 8.479 8.536 -0.057 RESID 4 (P): HA 4.471 4.471 4.447 0.024 RESID 5 (Q): N 119.721 119.721 116.826 2.895 RESID 5 (Q): HA 4.229 4.229 4.233 -0.004 RESID 5 (Q): H 8.457 8.457 8.545 -0.088 RESID 6 (Q): N 121.276 121.276 119.534 1.742 RESID 6 (Q): HA 4.186 4.186 4.000 0.186 RESID 6 (Q): H 8.209 8.209 7.861 0.348 RESID 7 (E): N 119.814 119.814 119.792 0.022 RESID 7 (E): HA 3.993 3.993 4.474 -0.481 RESID 7 (E): H 8.481 8.481 8.244 0.237 RESID 8 (L): N 122.128 122.128 121.983 0.145 RESID 8 (L): HA 4.000 4.000 3.949 0.051 RESID 8 (L): CB 38.583 38.583 41.136 -2.553 RESID 8 (L): H 7.798 7.798 7.289 0.509 RESID 9 (E): N 119.454 119.454 118.693 0.761 RESID 9 (E): HA 4.079 4.079 3.767 0.312 RESID 9 (E): H 8.033 8.033 7.834 0.199 RESID 10 (E): N 119.338 119.338 117.603 1.735 RESID 10 (E): HA 4.132 4.132 4.019 0.113 RESID 10 (E): H 8.157 8.157 7.739 0.418 RESID 11 (C): N 119.277 119.277 121.337 -2.060 RESID 11 (C): HA 4.293 4.293 4.025 0.268 RESID 11 (C): H 7.940 7.940 7.965 -0.025 RESID 12 (Q): N 118.168 118.168 118.675 -0.507 RESID 12 (Q): HA 3.820 3.820 3.914 -0.094 RESID 12 (Q): H 8.591 8.591 8.363 0.228 RESID 13 (N): N 118.601 118.601 118.474 0.127 RESID 13 (N): HA 4.457 4.457 4.411 0.046 RESID 13 (N): H 8.495 8.495 8.116 0.379 RESID 14 (V): N 120.512 120.512 119.614 0.898 RESID 14 (V): HA 3.682 3.682 3.727 -0.045 RESID 14 (V): H 7.939 7.939 8.168 -0.229 RESID 15 (C): N 116.357 116.357 118.856 -2.499 RESID 15 (C): HA 4.498 4.498 4.134 0.364 RESID 15 (C): H 7.624 7.624 7.793 -0.169 RESID 16 (R): N 115.085 115.085 117.684 -2.599 RESID 16 (R): HA 4.284 4.284 4.207 0.077 RESID 16 (R): H 7.631 7.631 7.987 -0.356 RESID 17 (M): N 117.779 117.779 117.128 0.651 RESID 17 (M): HA 4.498 4.498 4.516 -0.018 RESID 17 (M): H 7.666 7.666 7.410 0.256 RESID 18 (K): N 119.805 119.805 118.143 1.662 RESID 18 (K): HA 3.939 3.939 4.129 -0.190 RESID 18 (K): CB 29.398 29.398 32.434 -3.036 RESID 18 (K): H 7.140 7.140 7.383 -0.243 RESID 19 (R): HA 4.333 4.333 4.086 0.247 RESID 20 (W): N 120.626 120.626 119.332 1.294 RESID 20 (W): HA 5.134 5.134 4.566 0.568 RESID 20 (W): CA 51.215 51.215 58.654 -7.439 RESID 20 (W): H 7.631 7.631 8.411 -0.780 RESID 21 (S): N 115.180 115.180 109.285 5.895 RESID 21 (S): HA 4.584 4.584 4.631 -0.047 RESID 21 (S): H 8.387 8.387 7.562 0.825 RESID 22 (T): N 116.947 116.947 118.311 -1.364 RESID 22 (T): HA 3.836 3.836 4.011 -0.175 RESID 22 (T): CB 65.952 65.952 68.618 -2.666 RESID 22 (T): H 8.723 8.723 8.763 -0.040 RESID 23 (E): N 120.452 120.452 120.960 -0.508 RESID 23 (E): HA 4.121 4.121 4.084 0.037 RESID 23 (E): H 8.558 8.558 8.641 -0.083 RESID 24 (M): N 119.365 119.365 118.667 0.698 RESID 24 (M): HA 4.027 4.027 4.274 -0.247 RESID 24 (M): H 7.472 7.472 7.733 -0.261 RESID 25 (V): N 122.660 122.660 120.768 1.892 RESID 25 (V): HA 3.603 3.603 3.620 -0.017 RESID 25 (V): H 8.353 8.353 8.888 -0.535 RESID 26 (H): N 117.842 117.842 118.785 -0.943 RESID 26 (H): HA 4.755 4.755 4.167 0.588 RESID 26 (H): H 8.292 8.292 8.194 0.098 RESID 27 (R): N 119.552 119.552 119.445 0.107 RESID 27 (R): HA 4.017 4.017 4.018 -0.001 RESID 27 (R): H 8.040 8.040 8.153 -0.113 RESID 28 (C): N 120.884 120.884 119.629 1.255 RESID 28 (C): HA 4.338 4.338 4.043 0.295 RESID 28 (C): H 7.987 7.987 8.512 -0.525 RESID 29 (E): N 122.292 122.292 120.462 1.830 RESID 29 (E): HA 3.737 3.737 3.999 -0.262 RESID 29 (E): H 9.094 9.094 8.256 0.838 RESID 30 (K): N 120.478 120.478 118.100 2.378 RESID 30 (K): HA 4.194 4.194 4.102 0.092 RESID 30 (K): H 8.185 8.185 7.733 0.452 RESID 31 (K): N 121.389 121.389 120.148 1.241 RESID 31 (K): HA 4.223 4.223 4.090 0.133 RESID 31 (K): H 7.985 7.985 7.695 0.290 RESID 32 (C): N 117.506 117.506 118.008 -0.502 RESID 32 (C): HA 4.487 4.487 4.299 0.188 RESID 32 (C): H 8.098 8.098 8.239 -0.141 RESID 33 (E): N 119.475 119.475 118.576 0.899 RESID 33 (E): HA 4.065 4.065 4.046 0.019 RESID 33 (E): H 7.753 7.753 8.074 -0.321 RESID 34 (E): N 118.873 118.873 119.152 -0.279 RESID 34 (E): HA 4.111 4.111 4.141 -0.030 RESID 34 (E): H 8.072 8.072 8.003 0.069 RESID 35 (K): N 118.244 118.244 119.168 -0.924 RESID 35 (K): HA 4.070 4.070 4.170 -0.100 RESID 35 (K): H 7.732 7.732 8.492 -0.760 RESID 36 (F): N 117.068 117.068 118.743 -1.675 RESID 36 (F): HA 4.659 4.659 4.260 0.399 RESID 36 (F): CB 37.362 37.362 39.397 -2.035 RESID 36 (F): H 7.710 7.710 7.575 0.135 RESID 37 (E): N 120.796 120.796 117.664 3.132 RESID 37 (E): HA 4.248 4.248 4.035 0.213 RESID 37 (E): H 8.125 8.125 7.710 0.415 RESID 38 (R): N 120.517 120.517 121.383 -0.866 RESID 38 (R): HA 4.358 4.358 4.152 0.206 RESID 38 (R): H 8.158 8.158 7.436 0.722 RESID 39 (Q): N 120.472 120.472 124.819 -4.347 RESID 39 (Q): HA 4.357 4.357 4.100 0.257 RESID 39 (Q): H 8.208 8.208 8.610 -0.402 RESID 40 (Q): N 121.629 121.629 114.941 6.688 RESID 40 (Q): HA 4.358 4.358 4.555 -0.197 RESID 40 (Q): H 8.268 8.268 7.931 0.337 N HA C CA CB H RESID 3 (K): 4.201 0.442 ----- ----- ----- -0.057 RESID 4 (P): ----- 0.024 ----- ----- ----- ----- RESID 5 (Q): 2.895 -0.004 ----- ----- ----- -0.088 RESID 6 (Q): 1.742 0.186 ----- ----- ----- 0.348 RESID 7 (E): 0.022 -0.481 ----- ----- ----- 0.237 RESID 8 (L): 0.145 0.051 ----- ----- -2.553 0.509 RESID 9 (E): 0.761 0.312 ----- ----- ----- 0.199 RESID 10 (E): 1.735 0.113 ----- ----- ----- 0.418 RESID 11 (C): -2.060 0.268 ----- ----- ----- -0.025 RESID 12 (Q): -0.507 -0.094 ----- ----- ----- 0.228 RESID 13 (N): 0.127 0.046 ----- ----- ----- 0.379 RESID 14 (V): 0.898 -0.045 ----- ----- ----- -0.229 RESID 15 (C): -2.499 0.364 ----- ----- ----- -0.169 RESID 16 (R): -2.599 0.077 ----- ----- ----- -0.356 RESID 17 (M): 0.651 -0.018 ----- ----- ----- 0.256 RESID 18 (K): 1.662 -0.190 ----- ----- -3.036 -0.243 RESID 19 (R): ----- 0.247 ----- ----- ----- ----- RESID 20 (W): 1.294 0.568 ----- -7.439 ----- -0.780 RESID 21 (S): 5.895 -0.047 ----- ----- ----- 0.825 RESID 22 (T): -1.364 -0.175 ----- ----- -2.666 -0.040 RESID 23 (E): -0.508 0.037 ----- ----- ----- -0.083 RESID 24 (M): 0.698 -0.247 ----- ----- ----- -0.261 RESID 25 (V): 1.892 -0.017 ----- ----- ----- -0.535 RESID 26 (H): -0.943 0.588 ----- ----- ----- 0.098 RESID 27 (R): 0.107 -0.001 ----- ----- ----- -0.113 RESID 28 (C): 1.255 0.295 ----- ----- ----- -0.525 RESID 29 (E): 1.830 -0.262 ----- ----- ----- 0.838 RESID 30 (K): 2.378 0.092 ----- ----- ----- 0.452 RESID 31 (K): 1.241 0.133 ----- ----- ----- 0.290 RESID 32 (C): -0.502 0.188 ----- ----- ----- -0.141 RESID 33 (E): 0.899 0.019 ----- ----- ----- -0.321 RESID 34 (E): -0.279 -0.030 ----- ----- ----- 0.069 RESID 35 (K): -0.924 -0.100 ----- ----- ----- -0.760 RESID 36 (F): -1.675 0.399 ----- ----- -2.035 0.135 RESID 37 (E): 3.132 0.213 ----- ----- ----- 0.415 RESID 38 (R): -0.866 0.206 ----- ----- ----- 0.722 RESID 39 (Q): -4.347 0.257 ----- ----- ----- -0.402 RESID 40 (Q): 6.688 -0.197 ----- ----- ----- 0.337 DATA CS_STAT_INFO N RMS: 2.290 ppm Count: 36 Average Difference: -0.641 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 39 Average Difference: -0.079 +/- 0.230 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: 7.439 ppm Count: 1 Average Difference: 7.439 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.597 ppm Count: 4 Average Difference: 2.572 +/- 0.413 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 36 Average Difference: -0.045 +/- 0.405 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.782 -0.352 RESID 3 (K): N 122.592 122.592 119.606 2.986 RESID 3 (K): HA 4.629 4.629 4.638 -0.009 RESID 3 (K): H 8.479 8.479 8.279 0.200 RESID 4 (P): HA 4.471 4.471 4.426 0.045 RESID 5 (Q): N 119.721 119.721 117.644 2.077 RESID 5 (Q): HA 4.229 4.229 4.018 0.211 RESID 5 (Q): H 8.457 8.457 8.898 -0.441 RESID 6 (Q): N 121.276 121.276 118.628 2.648 RESID 6 (Q): HA 4.186 4.186 4.006 0.180 RESID 6 (Q): H 8.209 8.209 7.789 0.420 RESID 7 (E): N 119.814 119.814 119.478 0.336 RESID 7 (E): HA 3.993 3.993 4.174 -0.181 RESID 7 (E): H 8.481 8.481 7.835 0.646 RESID 8 (L): N 122.128 122.128 121.953 0.175 RESID 8 (L): HA 4.000 4.000 3.843 0.157 RESID 8 (L): CB 38.583 38.583 41.244 -2.661 RESID 8 (L): H 7.798 7.798 7.524 0.274 RESID 9 (E): N 119.454 119.454 117.641 1.813 RESID 9 (E): HA 4.079 4.079 3.847 0.232 RESID 9 (E): H 8.033 8.033 7.907 0.126 RESID 10 (E): N 119.338 119.338 119.596 -0.258 RESID 10 (E): HA 4.132 4.132 4.171 -0.039 RESID 10 (E): H 8.157 8.157 7.612 0.545 RESID 11 (C): N 119.277 119.277 120.658 -1.381 RESID 11 (C): HA 4.293 4.293 4.119 0.174 RESID 11 (C): H 7.940 7.940 7.987 -0.047 RESID 12 (Q): N 118.168 118.168 118.652 -0.484 RESID 12 (Q): HA 3.820 3.820 3.912 -0.092 RESID 12 (Q): H 8.591 8.591 8.698 -0.107 RESID 13 (N): N 118.601 118.601 118.141 0.460 RESID 13 (N): HA 4.457 4.457 4.431 0.026 RESID 13 (N): H 8.495 8.495 7.941 0.554 RESID 14 (V): N 120.512 120.512 119.449 1.063 RESID 14 (V): HA 3.682 3.682 3.812 -0.130 RESID 14 (V): H 7.939 7.939 7.756 0.183 RESID 15 (C): N 116.357 116.357 119.974 -3.617 RESID 15 (C): HA 4.498 4.498 4.148 0.350 RESID 15 (C): H 7.624 7.624 7.893 -0.269 RESID 16 (R): N 115.085 115.085 117.324 -2.239 RESID 16 (R): HA 4.284 4.284 4.129 0.155 RESID 16 (R): H 7.631 7.631 7.909 -0.278 RESID 17 (M): N 117.779 117.779 116.702 1.077 RESID 17 (M): HA 4.498 4.498 4.459 0.039 RESID 17 (M): H 7.666 7.666 7.492 0.174 RESID 18 (K): N 119.805 119.805 120.354 -0.549 RESID 18 (K): HA 3.939 3.939 4.409 -0.470 RESID 18 (K): CB 29.398 29.398 31.833 -2.435 RESID 18 (K): H 7.140 7.140 7.667 -0.527 RESID 19 (R): HA 4.333 4.333 4.480 -0.147 RESID 20 (W): N 120.626 120.626 121.730 -1.104 RESID 20 (W): HA 5.134 5.134 4.577 0.557 RESID 20 (W): CA 51.215 51.215 58.026 -6.811 RESID 20 (W): H 7.631 7.631 8.052 -0.421 RESID 21 (S): N 115.180 115.180 109.882 5.298 RESID 21 (S): HA 4.584 4.584 4.610 -0.026 RESID 21 (S): H 8.387 8.387 7.527 0.860 RESID 22 (T): N 116.947 116.947 117.355 -0.408 RESID 22 (T): HA 3.836 3.836 3.994 -0.158 RESID 22 (T): CB 65.952 65.952 68.772 -2.820 RESID 22 (T): H 8.723 8.723 8.735 -0.012 RESID 23 (E): N 120.452 120.452 119.939 0.513 RESID 23 (E): HA 4.121 4.121 4.094 0.027 RESID 23 (E): H 8.558 8.558 8.723 -0.165 RESID 24 (M): N 119.365 119.365 118.603 0.762 RESID 24 (M): HA 4.027 4.027 4.229 -0.202 RESID 24 (M): H 7.472 7.472 7.532 -0.060 RESID 25 (V): N 122.660 122.660 120.938 1.722 RESID 25 (V): HA 3.603 3.603 3.542 0.061 RESID 25 (V): H 8.353 8.353 8.104 0.249 RESID 26 (H): N 117.842 117.842 119.548 -1.706 RESID 26 (H): HA 4.755 4.755 4.184 0.571 RESID 26 (H): H 8.292 8.292 8.332 -0.040 RESID 27 (R): N 119.552 119.552 118.411 1.141 RESID 27 (R): HA 4.017 4.017 3.844 0.173 RESID 27 (R): H 8.040 8.040 8.418 -0.378 RESID 28 (C): N 120.884 120.884 119.826 1.058 RESID 28 (C): HA 4.338 4.338 4.045 0.293 RESID 28 (C): H 7.987 7.987 7.980 0.007 RESID 29 (E): N 122.292 122.292 120.356 1.936 RESID 29 (E): HA 3.737 3.737 3.845 -0.108 RESID 29 (E): H 9.094 9.094 8.036 1.058 RESID 30 (K): N 120.478 120.478 118.648 1.830 RESID 30 (K): HA 4.194 4.194 3.878 0.316 RESID 30 (K): H 8.185 8.185 8.075 0.110 RESID 31 (K): N 121.389 121.389 120.230 1.159 RESID 31 (K): HA 4.223 4.223 4.234 -0.011 RESID 31 (K): H 7.985 7.985 7.582 0.403 RESID 32 (C): N 117.506 117.506 117.036 0.470 RESID 32 (C): HA 4.487 4.487 4.285 0.203 RESID 32 (C): H 8.098 8.098 8.234 -0.136 RESID 33 (E): N 119.475 119.475 119.333 0.142 RESID 33 (E): HA 4.065 4.065 4.072 -0.007 RESID 33 (E): H 7.753 7.753 7.878 -0.125 RESID 34 (E): N 118.873 118.873 117.613 1.260 RESID 34 (E): HA 4.111 4.111 4.101 0.010 RESID 34 (E): H 8.072 8.072 7.807 0.265 RESID 35 (K): N 118.244 118.244 117.329 0.915 RESID 35 (K): HA 4.070 4.070 4.172 -0.102 RESID 35 (K): H 7.732 7.732 8.433 -0.701 RESID 36 (F): N 117.068 117.068 118.611 -1.543 RESID 36 (F): HA 4.659 4.659 4.249 0.410 RESID 36 (F): CB 37.362 37.362 40.542 -3.180 RESID 36 (F): H 7.710 7.710 7.649 0.061 RESID 37 (E): N 120.796 120.796 115.446 5.350 RESID 37 (E): HA 4.248 4.248 4.584 -0.336 RESID 37 (E): H 8.125 8.125 7.889 0.236 RESID 38 (R): N 120.517 120.517 119.962 0.555 RESID 38 (R): HA 4.358 4.358 4.669 -0.311 RESID 38 (R): H 8.158 8.158 8.432 -0.274 RESID 39 (Q): N 120.472 120.472 120.256 0.216 RESID 39 (Q): HA 4.357 4.357 4.276 0.081 RESID 39 (Q): H 8.208 8.208 8.667 -0.459 RESID 40 (Q): N 121.629 121.629 116.919 4.710 RESID 40 (Q): HA 4.358 4.358 4.605 -0.247 RESID 40 (Q): H 8.268 8.268 7.902 0.366 N HA C CA CB H RESID 3 (K): 2.986 -0.009 ----- ----- ----- 0.200 RESID 4 (P): ----- 0.045 ----- ----- ----- ----- RESID 5 (Q): 2.077 0.211 ----- ----- ----- -0.441 RESID 6 (Q): 2.648 0.180 ----- ----- ----- 0.420 RESID 7 (E): 0.336 -0.181 ----- ----- ----- 0.646 RESID 8 (L): 0.175 0.157 ----- ----- -2.661 0.274 RESID 9 (E): 1.813 0.232 ----- ----- ----- 0.126 RESID 10 (E): -0.258 -0.039 ----- ----- ----- 0.545 RESID 11 (C): -1.381 0.174 ----- ----- ----- -0.047 RESID 12 (Q): -0.484 -0.092 ----- ----- ----- -0.107 RESID 13 (N): 0.460 0.026 ----- ----- ----- 0.554 RESID 14 (V): 1.063 -0.130 ----- ----- ----- 0.183 RESID 15 (C): -3.617 0.350 ----- ----- ----- -0.269 RESID 16 (R): -2.239 0.155 ----- ----- ----- -0.278 RESID 17 (M): 1.077 0.039 ----- ----- ----- 0.174 RESID 18 (K): -0.549 -0.470 ----- ----- -2.435 -0.527 RESID 19 (R): ----- -0.147 ----- ----- ----- ----- RESID 20 (W): -1.104 0.557 ----- -6.811 ----- -0.421 RESID 21 (S): 5.298 -0.026 ----- ----- ----- 0.860 RESID 22 (T): -0.408 -0.158 ----- ----- -2.820 -0.012 RESID 23 (E): 0.513 0.027 ----- ----- ----- -0.165 RESID 24 (M): 0.762 -0.202 ----- ----- ----- -0.060 RESID 25 (V): 1.722 0.061 ----- ----- ----- 0.249 RESID 26 (H): -1.706 0.571 ----- ----- ----- -0.040 RESID 27 (R): 1.141 0.173 ----- ----- ----- -0.378 RESID 28 (C): 1.058 0.293 ----- ----- ----- 0.007 RESID 29 (E): 1.936 -0.108 ----- ----- ----- 1.058 RESID 30 (K): 1.830 0.316 ----- ----- ----- 0.110 RESID 31 (K): 1.159 -0.011 ----- ----- ----- 0.403 RESID 32 (C): 0.470 0.203 ----- ----- ----- -0.136 RESID 33 (E): 0.142 -0.007 ----- ----- ----- -0.125 RESID 34 (E): 1.260 0.010 ----- ----- ----- 0.265 RESID 35 (K): 0.915 -0.102 ----- ----- ----- -0.701 RESID 36 (F): -1.543 0.410 ----- ----- -3.180 0.061 RESID 37 (E): 5.350 -0.336 ----- ----- ----- 0.236 RESID 38 (R): 0.555 -0.311 ----- ----- ----- -0.274 RESID 39 (Q): 0.216 0.081 ----- ----- ----- -0.459 RESID 40 (Q): 4.710 -0.247 ----- ----- ----- 0.366 DATA CS_STAT_INFO N RMS: 2.041 ppm Count: 36 Average Difference: -0.788 +/- 1.910 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 39 Average Difference: -0.034 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.811 ppm Count: 1 Average Difference: 6.811 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.787 ppm Count: 4 Average Difference: 2.774 +/- 0.314 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 36 Average Difference: -0.064 +/- 0.393 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.300 0.130 RESID 3 (K): N 122.592 122.592 124.008 -1.416 RESID 3 (K): HA 4.629 4.629 4.167 0.462 RESID 3 (K): H 8.479 8.479 8.798 -0.319 RESID 4 (P): HA 4.471 4.471 4.358 0.113 RESID 5 (Q): N 119.721 119.721 117.359 2.362 RESID 5 (Q): HA 4.229 4.229 4.124 0.105 RESID 5 (Q): H 8.457 8.457 8.702 -0.245 RESID 6 (Q): N 121.276 121.276 119.113 2.163 RESID 6 (Q): HA 4.186 4.186 4.017 0.169 RESID 6 (Q): H 8.209 8.209 7.716 0.493 RESID 7 (E): N 119.814 119.814 118.697 1.117 RESID 7 (E): HA 3.993 3.993 4.425 -0.432 RESID 7 (E): H 8.481 8.481 7.739 0.742 RESID 8 (L): N 122.128 122.128 122.079 0.049 RESID 8 (L): HA 4.000 4.000 3.865 0.135 RESID 8 (L): CB 38.583 38.583 41.091 -2.508 RESID 8 (L): H 7.798 7.798 7.506 0.292 RESID 9 (E): N 119.454 119.454 116.835 2.619 RESID 9 (E): HA 4.079 4.079 3.897 0.182 RESID 9 (E): H 8.033 8.033 7.916 0.117 RESID 10 (E): N 119.338 119.338 120.144 -0.806 RESID 10 (E): HA 4.132 4.132 4.177 -0.045 RESID 10 (E): H 8.157 8.157 7.684 0.473 RESID 11 (C): N 119.277 119.277 120.667 -1.390 RESID 11 (C): HA 4.293 4.293 4.131 0.162 RESID 11 (C): H 7.940 7.940 7.969 -0.029 RESID 12 (Q): N 118.168 118.168 118.583 -0.415 RESID 12 (Q): HA 3.820 3.820 3.924 -0.104 RESID 12 (Q): H 8.591 8.591 8.705 -0.114 RESID 13 (N): N 118.601 118.601 118.371 0.230 RESID 13 (N): HA 4.457 4.457 4.462 -0.005 RESID 13 (N): H 8.495 8.495 7.921 0.574 RESID 14 (V): N 120.512 120.512 119.455 1.057 RESID 14 (V): HA 3.682 3.682 3.707 -0.025 RESID 14 (V): H 7.939 7.939 7.718 0.221 RESID 15 (C): N 116.357 116.357 119.570 -3.213 RESID 15 (C): HA 4.498 4.498 4.227 0.271 RESID 15 (C): H 7.624 7.624 7.911 -0.287 RESID 16 (R): N 115.085 115.085 117.204 -2.119 RESID 16 (R): HA 4.284 4.284 4.126 0.158 RESID 16 (R): H 7.631 7.631 7.893 -0.262 RESID 17 (M): N 117.779 117.779 117.005 0.774 RESID 17 (M): HA 4.498 4.498 4.440 0.058 RESID 17 (M): H 7.666 7.666 7.503 0.163 RESID 18 (K): N 119.805 119.805 120.205 -0.400 RESID 18 (K): HA 3.939 3.939 4.220 -0.281 RESID 18 (K): CB 29.398 29.398 32.177 -2.779 RESID 18 (K): H 7.140 7.140 7.582 -0.442 RESID 19 (R): HA 4.333 4.333 4.274 0.059 RESID 20 (W): N 120.626 120.626 121.341 -0.715 RESID 20 (W): HA 5.134 5.134 4.550 0.584 RESID 20 (W): CA 51.215 51.215 57.224 -6.009 RESID 20 (W): H 7.631 7.631 7.704 -0.073 RESID 21 (S): N 115.180 115.180 110.186 4.994 RESID 21 (S): HA 4.584 4.584 4.579 0.005 RESID 21 (S): H 8.387 8.387 7.500 0.887 RESID 22 (T): N 116.947 116.947 117.353 -0.406 RESID 22 (T): HA 3.836 3.836 3.842 -0.006 RESID 22 (T): CB 65.952 65.952 68.907 -2.955 RESID 22 (T): H 8.723 8.723 8.726 -0.003 RESID 23 (E): N 120.452 120.452 119.773 0.679 RESID 23 (E): HA 4.121 4.121 4.016 0.105 RESID 23 (E): H 8.558 8.558 8.559 -0.001 RESID 24 (M): N 119.365 119.365 118.583 0.782 RESID 24 (M): HA 4.027 4.027 4.244 -0.217 RESID 24 (M): H 7.472 7.472 7.488 -0.016 RESID 25 (V): N 122.660 122.660 120.418 2.242 RESID 25 (V): HA 3.603 3.603 3.667 -0.064 RESID 25 (V): H 8.353 8.353 8.113 0.240 RESID 26 (H): N 117.842 117.842 118.620 -0.778 RESID 26 (H): HA 4.755 4.755 4.182 0.573 RESID 26 (H): H 8.292 8.292 7.806 0.486 RESID 27 (R): N 119.552 119.552 119.311 0.241 RESID 27 (R): HA 4.017 4.017 3.954 0.063 RESID 27 (R): H 8.040 8.040 8.150 -0.110 RESID 28 (C): N 120.884 120.884 119.514 1.370 RESID 28 (C): HA 4.338 4.338 4.133 0.205 RESID 28 (C): H 7.987 7.987 8.275 -0.288 RESID 29 (E): N 122.292 122.292 120.228 2.064 RESID 29 (E): HA 3.737 3.737 3.903 -0.166 RESID 29 (E): H 9.094 9.094 8.150 0.944 RESID 30 (K): N 120.478 120.478 118.507 1.971 RESID 30 (K): HA 4.194 4.194 3.987 0.207 RESID 30 (K): H 8.185 8.185 8.090 0.095 RESID 31 (K): N 121.389 121.389 120.009 1.380 RESID 31 (K): HA 4.223 4.223 4.186 0.037 RESID 31 (K): H 7.985 7.985 7.694 0.291 RESID 32 (C): N 117.506 117.506 116.675 0.831 RESID 32 (C): HA 4.487 4.487 4.345 0.142 RESID 32 (C): H 8.098 8.098 8.291 -0.193 RESID 33 (E): N 119.475 119.475 120.360 -0.885 RESID 33 (E): HA 4.065 4.065 4.091 -0.026 RESID 33 (E): H 7.753 7.753 7.951 -0.198 RESID 34 (E): N 118.873 118.873 119.050 -0.177 RESID 34 (E): HA 4.111 4.111 4.118 -0.007 RESID 34 (E): H 8.072 8.072 7.995 0.077 RESID 35 (K): N 118.244 118.244 119.030 -0.786 RESID 35 (K): HA 4.070 4.070 4.141 -0.071 RESID 35 (K): H 7.732 7.732 8.559 -0.827 RESID 36 (F): N 117.068 117.068 116.948 0.120 RESID 36 (F): HA 4.659 4.659 4.397 0.262 RESID 36 (F): CB 37.362 37.362 39.787 -2.425 RESID 36 (F): H 7.710 7.710 7.339 0.371 RESID 37 (E): N 120.796 120.796 119.980 0.816 RESID 37 (E): HA 4.248 4.248 4.231 0.017 RESID 37 (E): H 8.125 8.125 7.643 0.482 RESID 38 (R): N 120.517 120.517 124.912 -4.395 RESID 38 (R): HA 4.358 4.358 4.329 0.029 RESID 38 (R): H 8.158 8.158 8.295 -0.137 RESID 39 (Q): N 120.472 120.472 122.627 -2.155 RESID 39 (Q): HA 4.357 4.357 4.450 -0.093 RESID 39 (Q): H 8.208 8.208 8.399 -0.191 RESID 40 (Q): N 121.629 121.629 123.038 -1.409 RESID 40 (Q): HA 4.358 4.358 4.382 -0.024 RESID 40 (Q): H 8.268 8.268 8.699 -0.431 N HA C CA CB H RESID 3 (K): -1.416 0.462 ----- ----- ----- -0.319 RESID 4 (P): ----- 0.113 ----- ----- ----- ----- RESID 5 (Q): 2.362 0.105 ----- ----- ----- -0.245 RESID 6 (Q): 2.163 0.169 ----- ----- ----- 0.493 RESID 7 (E): 1.117 -0.432 ----- ----- ----- 0.742 RESID 8 (L): 0.049 0.135 ----- ----- -2.508 0.292 RESID 9 (E): 2.619 0.182 ----- ----- ----- 0.117 RESID 10 (E): -0.806 -0.045 ----- ----- ----- 0.473 RESID 11 (C): -1.390 0.162 ----- ----- ----- -0.029 RESID 12 (Q): -0.415 -0.104 ----- ----- ----- -0.114 RESID 13 (N): 0.230 -0.005 ----- ----- ----- 0.574 RESID 14 (V): 1.057 -0.025 ----- ----- ----- 0.221 RESID 15 (C): -3.213 0.271 ----- ----- ----- -0.287 RESID 16 (R): -2.119 0.158 ----- ----- ----- -0.262 RESID 17 (M): 0.774 0.058 ----- ----- ----- 0.163 RESID 18 (K): -0.400 -0.281 ----- ----- -2.779 -0.442 RESID 19 (R): ----- 0.059 ----- ----- ----- ----- RESID 20 (W): -0.715 0.584 ----- -6.009 ----- -0.073 RESID 21 (S): 4.994 0.005 ----- ----- ----- 0.887 RESID 22 (T): -0.406 -0.006 ----- ----- -2.955 -0.003 RESID 23 (E): 0.679 0.105 ----- ----- ----- -0.001 RESID 24 (M): 0.782 -0.217 ----- ----- ----- -0.016 RESID 25 (V): 2.242 -0.064 ----- ----- ----- 0.240 RESID 26 (H): -0.778 0.573 ----- ----- ----- 0.486 RESID 27 (R): 0.241 0.063 ----- ----- ----- -0.110 RESID 28 (C): 1.370 0.205 ----- ----- ----- -0.288 RESID 29 (E): 2.064 -0.166 ----- ----- ----- 0.944 RESID 30 (K): 1.971 0.207 ----- ----- ----- 0.095 RESID 31 (K): 1.380 0.037 ----- ----- ----- 0.291 RESID 32 (C): 0.831 0.142 ----- ----- ----- -0.193 RESID 33 (E): -0.885 -0.026 ----- ----- ----- -0.198 RESID 34 (E): -0.177 -0.007 ----- ----- ----- 0.077 RESID 35 (K): -0.786 -0.071 ----- ----- ----- -0.827 RESID 36 (F): 0.120 0.262 ----- ----- -2.425 0.371 RESID 37 (E): 0.816 0.017 ----- ----- ----- 0.482 RESID 38 (R): -4.395 0.029 ----- ----- ----- -0.137 RESID 39 (Q): -2.155 -0.093 ----- ----- ----- -0.191 RESID 40 (Q): -1.409 -0.024 ----- ----- ----- -0.431 DATA CS_STAT_INFO N RMS: 1.771 ppm Count: 36 Average Difference: -0.178 +/- 1.787 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 39 Average Difference: -0.068 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.009 ppm Count: 1 Average Difference: 6.009 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.675 ppm Count: 4 Average Difference: 2.667 +/- 0.244 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 36 Average Difference: -0.077 +/- 0.392 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.301 0.129 RESID 3 (K): N 122.592 122.592 126.647 -4.055 RESID 3 (K): HA 4.629 4.629 4.498 0.131 RESID 3 (K): H 8.479 8.479 8.364 0.116 RESID 4 (P): HA 4.471 4.471 4.367 0.104 RESID 5 (Q): N 119.721 119.721 116.034 3.687 RESID 5 (Q): HA 4.229 4.229 4.514 -0.285 RESID 5 (Q): H 8.457 8.457 8.483 -0.026 RESID 6 (Q): N 121.276 121.276 119.412 1.864 RESID 6 (Q): HA 4.186 4.186 4.198 -0.012 RESID 6 (Q): H 8.209 8.209 7.636 0.573 RESID 7 (E): N 119.814 119.814 119.290 0.524 RESID 7 (E): HA 3.993 3.993 4.370 -0.377 RESID 7 (E): H 8.481 8.481 8.110 0.371 RESID 8 (L): N 122.128 122.128 121.522 0.606 RESID 8 (L): HA 4.000 4.000 3.906 0.094 RESID 8 (L): CB 38.583 38.583 41.169 -2.586 RESID 8 (L): H 7.798 7.798 8.237 -0.439 RESID 9 (E): N 119.454 119.454 116.884 2.570 RESID 9 (E): HA 4.079 4.079 3.856 0.223 RESID 9 (E): H 8.033 8.033 8.444 -0.411 RESID 10 (E): N 119.338 119.338 119.860 -0.522 RESID 10 (E): HA 4.132 4.132 4.153 -0.021 RESID 10 (E): H 8.157 8.157 7.842 0.315 RESID 11 (C): N 119.277 119.277 120.690 -1.413 RESID 11 (C): HA 4.293 4.293 4.099 0.194 RESID 11 (C): H 7.940 7.940 8.025 -0.085 RESID 12 (Q): N 118.168 118.168 118.599 -0.431 RESID 12 (Q): HA 3.820 3.820 3.893 -0.073 RESID 12 (Q): H 8.591 8.591 8.538 0.053 RESID 13 (N): N 118.601 118.601 118.350 0.251 RESID 13 (N): HA 4.457 4.457 4.440 0.017 RESID 13 (N): H 8.495 8.495 7.925 0.570 RESID 14 (V): N 120.512 120.512 119.490 1.022 RESID 14 (V): HA 3.682 3.682 3.756 -0.074 RESID 14 (V): H 7.939 7.939 7.789 0.150 RESID 15 (C): N 116.357 116.357 119.756 -3.399 RESID 15 (C): HA 4.498 4.498 4.162 0.336 RESID 15 (C): H 7.624 7.624 7.934 -0.310 RESID 16 (R): N 115.085 115.085 117.461 -2.376 RESID 16 (R): HA 4.284 4.284 4.132 0.152 RESID 16 (R): H 7.631 7.631 7.900 -0.269 RESID 17 (M): N 117.779 117.779 116.739 1.040 RESID 17 (M): HA 4.498 4.498 4.456 0.042 RESID 17 (M): H 7.666 7.666 7.502 0.164 RESID 18 (K): N 119.805 119.805 120.127 -0.322 RESID 18 (K): HA 3.939 3.939 4.355 -0.416 RESID 18 (K): CB 29.398 29.398 32.008 -2.610 RESID 18 (K): H 7.140 7.140 7.576 -0.436 RESID 19 (R): HA 4.333 4.333 4.474 -0.141 RESID 20 (W): N 120.626 120.626 121.731 -1.105 RESID 20 (W): HA 5.134 5.134 4.593 0.541 RESID 20 (W): CA 51.215 51.215 58.197 -6.981 RESID 20 (W): H 7.631 7.631 7.964 -0.333 RESID 21 (S): N 115.180 115.180 110.285 4.895 RESID 21 (S): HA 4.584 4.584 4.624 -0.040 RESID 21 (S): H 8.387 8.387 7.519 0.868 RESID 22 (T): N 116.947 116.947 117.390 -0.443 RESID 22 (T): HA 3.836 3.836 3.943 -0.107 RESID 22 (T): CB 65.952 65.952 68.703 -2.751 RESID 22 (T): H 8.723 8.723 8.741 -0.018 RESID 23 (E): N 120.452 120.452 120.459 -0.007 RESID 23 (E): HA 4.121 4.121 4.038 0.083 RESID 23 (E): H 8.558 8.558 8.655 -0.097 RESID 24 (M): N 119.365 119.365 118.223 1.142 RESID 24 (M): HA 4.027 4.027 4.234 -0.207 RESID 24 (M): H 7.472 7.472 7.562 -0.090 RESID 25 (V): N 122.660 122.660 120.972 1.688 RESID 25 (V): HA 3.603 3.603 3.527 0.076 RESID 25 (V): H 8.353 8.353 8.158 0.195 RESID 26 (H): N 117.842 117.842 119.640 -1.798 RESID 26 (H): HA 4.755 4.755 4.155 0.600 RESID 26 (H): H 8.292 8.292 8.082 0.210 RESID 27 (R): N 119.552 119.552 118.557 0.995 RESID 27 (R): HA 4.017 4.017 4.005 0.012 RESID 27 (R): H 8.040 8.040 8.149 -0.109 RESID 28 (C): N 120.884 120.884 119.932 0.952 RESID 28 (C): HA 4.338 4.338 4.053 0.285 RESID 28 (C): H 7.987 7.987 7.986 0.001 RESID 29 (E): N 122.292 122.292 120.153 2.139 RESID 29 (E): HA 3.737 3.737 3.834 -0.097 RESID 29 (E): H 9.094 9.094 8.057 1.037 RESID 30 (K): N 120.478 120.478 118.312 2.166 RESID 30 (K): HA 4.194 4.194 3.920 0.274 RESID 30 (K): H 8.185 8.185 8.011 0.174 RESID 31 (K): N 121.389 121.389 120.270 1.119 RESID 31 (K): HA 4.223 4.223 4.085 0.138 RESID 31 (K): H 7.985 7.985 7.616 0.369 RESID 32 (C): N 117.506 117.506 116.338 1.168 RESID 32 (C): HA 4.487 4.487 4.305 0.182 RESID 32 (C): H 8.098 8.098 8.233 -0.135 RESID 33 (E): N 119.475 119.475 120.330 -0.855 RESID 33 (E): HA 4.065 4.065 4.077 -0.012 RESID 33 (E): H 7.753 7.753 7.918 -0.165 RESID 34 (E): N 118.873 118.873 119.118 -0.245 RESID 34 (E): HA 4.111 4.111 4.103 0.008 RESID 34 (E): H 8.072 8.072 7.968 0.104 RESID 35 (K): N 118.244 118.244 119.076 -0.832 RESID 35 (K): HA 4.070 4.070 4.122 -0.052 RESID 35 (K): H 7.732 7.732 8.577 -0.845 RESID 36 (F): N 117.068 117.068 116.700 0.368 RESID 36 (F): HA 4.659 4.659 4.393 0.266 RESID 36 (F): CB 37.362 37.362 39.777 -2.415 RESID 36 (F): H 7.710 7.710 7.299 0.411 RESID 37 (E): N 120.796 120.796 119.915 0.881 RESID 37 (E): HA 4.248 4.248 4.233 0.015 RESID 37 (E): H 8.125 8.125 7.569 0.556 RESID 38 (R): N 120.517 120.517 124.832 -4.315 RESID 38 (R): HA 4.358 4.358 4.215 0.143 RESID 38 (R): H 8.158 8.158 8.482 -0.324 RESID 39 (Q): N 120.472 120.472 119.376 1.096 RESID 39 (Q): HA 4.357 4.357 4.074 0.283 RESID 39 (Q): H 8.208 8.208 8.552 -0.344 RESID 40 (Q): N 121.629 121.629 118.380 3.249 RESID 40 (Q): HA 4.358 4.358 4.279 0.079 RESID 40 (Q): H 8.268 8.268 8.231 0.037 N HA C CA CB H RESID 3 (K): -4.055 0.131 ----- ----- ----- 0.116 RESID 4 (P): ----- 0.104 ----- ----- ----- ----- RESID 5 (Q): 3.687 -0.285 ----- ----- ----- -0.026 RESID 6 (Q): 1.864 -0.012 ----- ----- ----- 0.573 RESID 7 (E): 0.524 -0.377 ----- ----- ----- 0.371 RESID 8 (L): 0.606 0.094 ----- ----- -2.586 -0.439 RESID 9 (E): 2.570 0.223 ----- ----- ----- -0.411 RESID 10 (E): -0.522 -0.021 ----- ----- ----- 0.315 RESID 11 (C): -1.413 0.194 ----- ----- ----- -0.085 RESID 12 (Q): -0.431 -0.073 ----- ----- ----- 0.053 RESID 13 (N): 0.251 0.017 ----- ----- ----- 0.570 RESID 14 (V): 1.022 -0.074 ----- ----- ----- 0.150 RESID 15 (C): -3.399 0.336 ----- ----- ----- -0.310 RESID 16 (R): -2.376 0.152 ----- ----- ----- -0.269 RESID 17 (M): 1.040 0.042 ----- ----- ----- 0.164 RESID 18 (K): -0.322 -0.416 ----- ----- -2.610 -0.436 RESID 19 (R): ----- -0.141 ----- ----- ----- ----- RESID 20 (W): -1.105 0.541 ----- -6.981 ----- -0.333 RESID 21 (S): 4.895 -0.040 ----- ----- ----- 0.868 RESID 22 (T): -0.443 -0.107 ----- ----- -2.751 -0.018 RESID 23 (E): -0.007 0.083 ----- ----- ----- -0.097 RESID 24 (M): 1.142 -0.207 ----- ----- ----- -0.090 RESID 25 (V): 1.688 0.076 ----- ----- ----- 0.195 RESID 26 (H): -1.798 0.600 ----- ----- ----- 0.210 RESID 27 (R): 0.995 0.012 ----- ----- ----- -0.109 RESID 28 (C): 0.952 0.285 ----- ----- ----- 0.001 RESID 29 (E): 2.139 -0.097 ----- ----- ----- 1.037 RESID 30 (K): 2.166 0.274 ----- ----- ----- 0.174 RESID 31 (K): 1.119 0.138 ----- ----- ----- 0.369 RESID 32 (C): 1.168 0.182 ----- ----- ----- -0.135 RESID 33 (E): -0.855 -0.012 ----- ----- ----- -0.165 RESID 34 (E): -0.245 0.008 ----- ----- ----- 0.104 RESID 35 (K): -0.832 -0.052 ----- ----- ----- -0.845 RESID 36 (F): 0.368 0.266 ----- ----- -2.415 0.411 RESID 37 (E): 0.881 0.015 ----- ----- ----- 0.556 RESID 38 (R): -4.315 0.143 ----- ----- ----- -0.324 RESID 39 (Q): 1.096 0.283 ----- ----- ----- -0.344 RESID 40 (Q): 3.249 0.079 ----- ----- ----- 0.037 DATA CS_STAT_INFO N RMS: 1.986 ppm Count: 36 Average Difference: -0.314 +/- 1.989 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 39 Average Difference: -0.064 +/- 0.209 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: 6.981 ppm Count: 1 Average Difference: 6.981 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.593 ppm Count: 4 Average Difference: 2.591 +/- 0.138 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 36 Average Difference: -0.051 +/- 0.388 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.290 0.140 RESID 3 (K): N 122.592 122.592 122.189 0.403 RESID 3 (K): HA 4.629 4.629 4.170 0.459 RESID 3 (K): H 8.479 8.479 8.370 0.109 RESID 4 (P): HA 4.471 4.471 4.547 -0.076 RESID 5 (Q): N 119.721 119.721 123.201 -3.480 RESID 5 (Q): HA 4.229 4.229 3.883 0.346 RESID 5 (Q): H 8.457 8.457 8.496 -0.039 RESID 6 (Q): N 121.276 121.276 120.426 0.850 RESID 6 (Q): HA 4.186 4.186 3.976 0.210 RESID 6 (Q): H 8.209 8.209 8.523 -0.314 RESID 7 (E): N 119.814 119.814 119.369 0.445 RESID 7 (E): HA 3.993 3.993 4.218 -0.225 RESID 7 (E): H 8.481 8.481 7.828 0.653 RESID 8 (L): N 122.128 122.128 121.870 0.258 RESID 8 (L): HA 4.000 4.000 3.806 0.194 RESID 8 (L): CB 38.583 38.583 41.118 -2.535 RESID 8 (L): H 7.798 7.798 7.404 0.394 RESID 9 (E): N 119.454 119.454 118.043 1.411 RESID 9 (E): HA 4.079 4.079 3.834 0.245 RESID 9 (E): H 8.033 8.033 7.791 0.242 RESID 10 (E): N 119.338 119.338 119.477 -0.139 RESID 10 (E): HA 4.132 4.132 4.145 -0.013 RESID 10 (E): H 8.157 8.157 7.589 0.568 RESID 11 (C): N 119.277 119.277 120.626 -1.349 RESID 11 (C): HA 4.293 4.293 4.084 0.209 RESID 11 (C): H 7.940 7.940 7.913 0.027 RESID 12 (Q): N 118.168 118.168 118.524 -0.356 RESID 12 (Q): HA 3.820 3.820 3.875 -0.055 RESID 12 (Q): H 8.591 8.591 8.317 0.274 RESID 13 (N): N 118.601 118.601 118.429 0.172 RESID 13 (N): HA 4.457 4.457 4.413 0.044 RESID 13 (N): H 8.495 8.495 8.084 0.411 RESID 14 (V): N 120.512 120.512 119.481 1.031 RESID 14 (V): HA 3.682 3.682 3.809 -0.127 RESID 14 (V): H 7.939 7.939 7.759 0.180 RESID 15 (C): N 116.357 116.357 119.560 -3.203 RESID 15 (C): HA 4.498 4.498 4.128 0.370 RESID 15 (C): H 7.624 7.624 7.797 -0.173 RESID 16 (R): N 115.085 115.085 117.621 -2.536 RESID 16 (R): HA 4.284 4.284 4.141 0.143 RESID 16 (R): H 7.631 7.631 7.919 -0.288 RESID 17 (M): N 117.779 117.779 116.862 0.917 RESID 17 (M): HA 4.498 4.498 4.468 0.030 RESID 17 (M): H 7.666 7.666 7.292 0.374 RESID 18 (K): N 119.805 119.805 120.187 -0.382 RESID 18 (K): HA 3.939 3.939 4.303 -0.364 RESID 18 (K): CB 29.398 29.398 32.108 -2.709 RESID 18 (K): H 7.140 7.140 7.506 -0.366 RESID 19 (R): HA 4.333 4.333 4.568 -0.235 RESID 20 (W): N 120.626 120.626 121.827 -1.201 RESID 20 (W): HA 5.134 5.134 4.608 0.526 RESID 20 (W): CA 51.215 51.215 58.001 -6.786 RESID 20 (W): H 7.631 7.631 7.820 -0.189 RESID 21 (S): N 115.180 115.180 110.417 4.763 RESID 21 (S): HA 4.584 4.584 4.610 -0.026 RESID 21 (S): H 8.387 8.387 7.456 0.931 RESID 22 (T): N 116.947 116.947 117.581 -0.634 RESID 22 (T): HA 3.836 3.836 4.014 -0.178 RESID 22 (T): CB 65.952 65.952 68.840 -2.888 RESID 22 (T): H 8.723 8.723 8.799 -0.076 RESID 23 (E): N 120.452 120.452 120.543 -0.091 RESID 23 (E): HA 4.121 4.121 4.087 0.034 RESID 23 (E): H 8.558 8.558 8.701 -0.143 RESID 24 (M): N 119.365 119.365 118.787 0.578 RESID 24 (M): HA 4.027 4.027 4.237 -0.210 RESID 24 (M): H 7.472 7.472 7.532 -0.060 RESID 25 (V): N 122.660 122.660 120.785 1.875 RESID 25 (V): HA 3.603 3.603 3.508 0.095 RESID 25 (V): H 8.353 8.353 7.902 0.451 RESID 26 (H): N 117.842 117.842 119.403 -1.561 RESID 26 (H): HA 4.755 4.755 4.184 0.571 RESID 26 (H): H 8.292 8.292 8.016 0.276 RESID 27 (R): N 119.552 119.552 118.563 0.989 RESID 27 (R): HA 4.017 4.017 3.976 0.041 RESID 27 (R): H 8.040 8.040 8.213 -0.173 RESID 28 (C): N 120.884 120.884 119.765 1.119 RESID 28 (C): HA 4.338 4.338 4.069 0.269 RESID 28 (C): H 7.987 7.987 8.009 -0.022 RESID 29 (E): N 122.292 122.292 119.932 2.360 RESID 29 (E): HA 3.737 3.737 3.928 -0.191 RESID 29 (E): H 9.094 9.094 7.983 1.111 RESID 30 (K): N 120.478 120.478 119.595 0.883 RESID 30 (K): HA 4.194 4.194 3.917 0.277 RESID 30 (K): H 8.185 8.185 8.031 0.154 RESID 31 (K): N 121.389 121.389 117.817 3.572 RESID 31 (K): HA 4.223 4.223 4.226 -0.003 RESID 31 (K): H 7.985 7.985 7.885 0.100 RESID 32 (C): N 117.506 117.506 116.797 0.709 RESID 32 (C): HA 4.487 4.487 4.336 0.151 RESID 32 (C): H 8.098 8.098 7.950 0.148 RESID 33 (E): N 119.475 119.475 119.046 0.429 RESID 33 (E): HA 4.065 4.065 4.200 -0.135 RESID 33 (E): H 7.753 7.753 7.800 -0.047 RESID 34 (E): N 118.873 118.873 120.201 -1.328 RESID 34 (E): HA 4.111 4.111 4.199 -0.088 RESID 34 (E): H 8.072 8.072 8.203 -0.131 RESID 35 (K): N 118.244 118.244 118.464 -0.220 RESID 35 (K): HA 4.070 4.070 4.156 -0.086 RESID 35 (K): H 7.732 7.732 8.200 -0.468 RESID 36 (F): N 117.068 117.068 118.127 -1.059 RESID 36 (F): HA 4.659 4.659 4.473 0.186 RESID 36 (F): CB 37.362 37.362 39.944 -2.582 RESID 36 (F): H 7.710 7.710 7.826 -0.116 RESID 37 (E): N 120.796 120.796 117.779 3.017 RESID 37 (E): HA 4.248 4.248 4.147 0.101 RESID 37 (E): H 8.125 8.125 7.719 0.406 RESID 38 (R): N 120.517 120.517 118.908 1.609 RESID 38 (R): HA 4.358 4.358 4.431 -0.073 RESID 38 (R): H 8.158 8.158 7.428 0.730 RESID 39 (Q): N 120.472 120.472 122.256 -1.784 RESID 39 (Q): HA 4.357 4.357 4.564 -0.207 RESID 39 (Q): H 8.208 8.208 8.317 -0.109 RESID 40 (Q): N 121.629 121.629 118.949 2.680 RESID 40 (Q): HA 4.358 4.358 4.370 -0.012 RESID 40 (Q): H 8.268 8.268 8.541 -0.273 N HA C CA CB H RESID 3 (K): 0.403 0.459 ----- ----- ----- 0.109 RESID 4 (P): ----- -0.076 ----- ----- ----- ----- RESID 5 (Q): -3.480 0.346 ----- ----- ----- -0.039 RESID 6 (Q): 0.850 0.210 ----- ----- ----- -0.314 RESID 7 (E): 0.445 -0.225 ----- ----- ----- 0.653 RESID 8 (L): 0.258 0.194 ----- ----- -2.535 0.394 RESID 9 (E): 1.411 0.245 ----- ----- ----- 0.242 RESID 10 (E): -0.139 -0.013 ----- ----- ----- 0.568 RESID 11 (C): -1.349 0.209 ----- ----- ----- 0.027 RESID 12 (Q): -0.356 -0.055 ----- ----- ----- 0.274 RESID 13 (N): 0.172 0.044 ----- ----- ----- 0.411 RESID 14 (V): 1.031 -0.127 ----- ----- ----- 0.180 RESID 15 (C): -3.203 0.370 ----- ----- ----- -0.173 RESID 16 (R): -2.536 0.143 ----- ----- ----- -0.288 RESID 17 (M): 0.917 0.030 ----- ----- ----- 0.374 RESID 18 (K): -0.382 -0.364 ----- ----- -2.709 -0.366 RESID 19 (R): ----- -0.235 ----- ----- ----- ----- RESID 20 (W): -1.201 0.526 ----- -6.786 ----- -0.189 RESID 21 (S): 4.763 -0.026 ----- ----- ----- 0.931 RESID 22 (T): -0.634 -0.178 ----- ----- -2.888 -0.076 RESID 23 (E): -0.091 0.034 ----- ----- ----- -0.143 RESID 24 (M): 0.578 -0.210 ----- ----- ----- -0.060 RESID 25 (V): 1.875 0.095 ----- ----- ----- 0.451 RESID 26 (H): -1.561 0.571 ----- ----- ----- 0.276 RESID 27 (R): 0.989 0.041 ----- ----- ----- -0.173 RESID 28 (C): 1.119 0.269 ----- ----- ----- -0.022 RESID 29 (E): 2.360 -0.191 ----- ----- ----- 1.111 RESID 30 (K): 0.883 0.277 ----- ----- ----- 0.154 RESID 31 (K): 3.572 -0.003 ----- ----- ----- 0.100 RESID 32 (C): 0.709 0.151 ----- ----- ----- 0.148 RESID 33 (E): 0.429 -0.135 ----- ----- ----- -0.047 RESID 34 (E): -1.328 -0.088 ----- ----- ----- -0.131 RESID 35 (K): -0.220 -0.086 ----- ----- ----- -0.468 RESID 36 (F): -1.059 0.186 ----- ----- -2.582 -0.116 RESID 37 (E): 3.017 0.101 ----- ----- ----- 0.406 RESID 38 (R): 1.609 -0.073 ----- ----- ----- 0.730 RESID 39 (Q): -1.784 -0.207 ----- ----- ----- -0.109 RESID 40 (Q): 2.680 -0.012 ----- ----- ----- -0.273 DATA CS_STAT_INFO N RMS: 1.778 ppm Count: 36 Average Difference: -0.299 +/- 1.778 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 39 Average Difference: -0.060 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.786 ppm Count: 1 Average Difference: 6.786 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.682 ppm Count: 4 Average Difference: 2.679 +/- 0.158 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 36 Average Difference: -0.126 +/- 0.368 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.489 -0.059 RESID 3 (K): N 122.592 122.592 123.441 -0.849 RESID 3 (K): HA 4.629 4.629 4.174 0.455 RESID 3 (K): H 8.479 8.479 8.796 -0.317 RESID 4 (P): HA 4.471 4.471 4.381 0.090 RESID 5 (Q): N 119.721 119.721 117.055 2.666 RESID 5 (Q): HA 4.229 4.229 4.354 -0.125 RESID 5 (Q): H 8.457 8.457 8.408 0.049 RESID 6 (Q): N 121.276 121.276 118.706 2.570 RESID 6 (Q): HA 4.186 4.186 4.219 -0.033 RESID 6 (Q): H 8.209 8.209 7.760 0.449 RESID 7 (E): N 119.814 119.814 120.152 -0.338 RESID 7 (E): HA 3.993 3.993 4.137 -0.144 RESID 7 (E): H 8.481 8.481 8.106 0.375 RESID 8 (L): N 122.128 122.128 120.346 1.782 RESID 8 (L): HA 4.000 4.000 3.871 0.129 RESID 8 (L): CB 38.583 38.583 41.197 -2.614 RESID 8 (L): H 7.798 7.798 7.912 -0.114 RESID 9 (E): N 119.454 119.454 116.829 2.625 RESID 9 (E): HA 4.079 4.079 3.853 0.226 RESID 9 (E): H 8.033 8.033 8.267 -0.234 RESID 10 (E): N 119.338 119.338 119.633 -0.295 RESID 10 (E): HA 4.132 4.132 4.149 -0.017 RESID 10 (E): H 8.157 8.157 7.745 0.412 RESID 11 (C): N 119.277 119.277 120.784 -1.507 RESID 11 (C): HA 4.293 4.293 4.100 0.193 RESID 11 (C): H 7.940 7.940 8.142 -0.202 RESID 12 (Q): N 118.168 118.168 118.599 -0.431 RESID 12 (Q): HA 3.820 3.820 3.909 -0.089 RESID 12 (Q): H 8.591 8.591 8.316 0.275 RESID 13 (N): N 118.601 118.601 118.566 0.035 RESID 13 (N): HA 4.457 4.457 4.437 0.020 RESID 13 (N): H 8.495 8.495 7.941 0.554 RESID 14 (V): N 120.512 120.512 120.098 0.414 RESID 14 (V): HA 3.682 3.682 3.714 -0.032 RESID 14 (V): H 7.939 7.939 8.068 -0.129 RESID 15 (C): N 116.357 116.357 118.991 -2.634 RESID 15 (C): HA 4.498 4.498 4.231 0.267 RESID 15 (C): H 7.624 7.624 7.868 -0.244 RESID 16 (R): N 115.085 115.085 117.023 -1.938 RESID 16 (R): HA 4.284 4.284 4.203 0.081 RESID 16 (R): H 7.631 7.631 7.833 -0.202 RESID 17 (M): N 117.779 117.779 117.323 0.456 RESID 17 (M): HA 4.498 4.498 4.404 0.094 RESID 17 (M): H 7.666 7.666 7.322 0.344 RESID 18 (K): N 119.805 119.805 119.545 0.260 RESID 18 (K): HA 3.939 3.939 4.004 -0.065 RESID 18 (K): CB 29.398 29.398 32.343 -2.945 RESID 18 (K): H 7.140 7.140 7.171 -0.031 RESID 19 (R): HA 4.333 4.333 4.489 -0.156 RESID 20 (W): N 120.626 120.626 120.374 0.252 RESID 20 (W): HA 5.134 5.134 5.016 0.118 RESID 20 (W): CA 51.215 51.215 53.111 -1.896 RESID 20 (W): H 7.631 7.631 7.464 0.167 RESID 21 (S): N 115.180 115.180 115.381 -0.201 RESID 21 (S): HA 4.584 4.584 4.384 0.200 RESID 21 (S): H 8.387 8.387 8.350 0.037 RESID 22 (T): N 116.947 116.947 117.979 -1.032 RESID 22 (T): HA 3.836 3.836 4.064 -0.228 RESID 22 (T): CB 65.952 65.952 69.010 -3.058 RESID 22 (T): H 8.723 8.723 8.798 -0.075 RESID 23 (E): N 120.452 120.452 119.724 0.728 RESID 23 (E): HA 4.121 4.121 3.988 0.133 RESID 23 (E): H 8.558 8.558 8.729 -0.171 RESID 24 (M): N 119.365 119.365 117.264 2.101 RESID 24 (M): HA 4.027 4.027 3.852 0.175 RESID 24 (M): H 7.472 7.472 7.535 -0.063 RESID 25 (V): N 122.660 122.660 121.395 1.265 RESID 25 (V): HA 3.603 3.603 3.904 -0.301 RESID 25 (V): H 8.353 8.353 7.311 1.042 RESID 26 (H): N 117.842 117.842 118.592 -0.750 RESID 26 (H): HA 4.755 4.755 4.303 0.452 RESID 26 (H): H 8.292 8.292 7.863 0.429 RESID 27 (R): N 119.552 119.552 119.110 0.442 RESID 27 (R): HA 4.017 4.017 4.008 0.009 RESID 27 (R): H 8.040 8.040 8.212 -0.172 RESID 28 (C): N 120.884 120.884 119.823 1.061 RESID 28 (C): HA 4.338 4.338 4.129 0.209 RESID 28 (C): H 7.987 7.987 8.400 -0.413 RESID 29 (E): N 122.292 122.292 120.479 1.813 RESID 29 (E): HA 3.737 3.737 3.915 -0.178 RESID 29 (E): H 9.094 9.094 7.996 1.098 RESID 30 (K): N 120.478 120.478 118.959 1.519 RESID 30 (K): HA 4.194 4.194 4.175 0.019 RESID 30 (K): H 8.185 8.185 7.966 0.219 RESID 31 (K): N 121.389 121.389 119.534 1.855 RESID 31 (K): HA 4.223 4.223 3.948 0.275 RESID 31 (K): H 7.985 7.985 8.385 -0.400 RESID 32 (C): N 117.506 117.506 117.504 0.002 RESID 32 (C): HA 4.487 4.487 4.290 0.197 RESID 32 (C): H 8.098 8.098 8.125 -0.027 RESID 33 (E): N 119.475 119.475 120.292 -0.817 RESID 33 (E): HA 4.065 4.065 3.991 0.074 RESID 33 (E): H 7.753 7.753 8.018 -0.265 RESID 34 (E): N 118.873 118.873 119.843 -0.970 RESID 34 (E): HA 4.111 4.111 4.217 -0.106 RESID 34 (E): H 8.072 8.072 8.317 -0.245 RESID 35 (K): N 118.244 118.244 119.244 -1.000 RESID 35 (K): HA 4.070 4.070 4.132 -0.062 RESID 35 (K): H 7.732 7.732 8.311 -0.579 RESID 36 (F): N 117.068 117.068 117.516 -0.448 RESID 36 (F): HA 4.659 4.659 4.344 0.315 RESID 36 (F): CB 37.362 37.362 39.968 -2.606 RESID 36 (F): H 7.710 7.710 7.542 0.168 RESID 37 (E): N 120.796 120.796 119.949 0.847 RESID 37 (E): HA 4.248 4.248 4.228 0.020 RESID 37 (E): H 8.125 8.125 7.682 0.443 RESID 38 (R): N 120.517 120.517 121.612 -1.095 RESID 38 (R): HA 4.358 4.358 4.128 0.230 RESID 38 (R): H 8.158 8.158 8.724 -0.566 RESID 39 (Q): N 120.472 120.472 118.124 2.348 RESID 39 (Q): HA 4.357 4.357 4.316 0.041 RESID 39 (Q): H 8.208 8.208 7.944 0.264 RESID 40 (Q): N 121.629 121.629 118.798 2.831 RESID 40 (Q): HA 4.358 4.358 4.345 0.013 RESID 40 (Q): H 8.268 8.268 8.436 -0.168 N HA C CA CB H RESID 3 (K): -0.849 0.455 ----- ----- ----- -0.317 RESID 4 (P): ----- 0.090 ----- ----- ----- ----- RESID 5 (Q): 2.666 -0.125 ----- ----- ----- 0.049 RESID 6 (Q): 2.570 -0.033 ----- ----- ----- 0.449 RESID 7 (E): -0.338 -0.144 ----- ----- ----- 0.375 RESID 8 (L): 1.782 0.129 ----- ----- -2.614 -0.114 RESID 9 (E): 2.625 0.226 ----- ----- ----- -0.234 RESID 10 (E): -0.295 -0.017 ----- ----- ----- 0.412 RESID 11 (C): -1.507 0.193 ----- ----- ----- -0.202 RESID 12 (Q): -0.431 -0.089 ----- ----- ----- 0.275 RESID 13 (N): 0.035 0.020 ----- ----- ----- 0.554 RESID 14 (V): 0.414 -0.032 ----- ----- ----- -0.129 RESID 15 (C): -2.634 0.267 ----- ----- ----- -0.244 RESID 16 (R): -1.938 0.081 ----- ----- ----- -0.202 RESID 17 (M): 0.456 0.094 ----- ----- ----- 0.344 RESID 18 (K): 0.260 -0.065 ----- ----- -2.945 -0.031 RESID 19 (R): ----- -0.156 ----- ----- ----- ----- RESID 20 (W): 0.252 0.118 ----- -1.896 ----- 0.167 RESID 21 (S): -0.201 0.200 ----- ----- ----- 0.037 RESID 22 (T): -1.032 -0.228 ----- ----- -3.058 -0.075 RESID 23 (E): 0.728 0.133 ----- ----- ----- -0.171 RESID 24 (M): 2.101 0.175 ----- ----- ----- -0.063 RESID 25 (V): 1.265 -0.301 ----- ----- ----- 1.042 RESID 26 (H): -0.750 0.452 ----- ----- ----- 0.429 RESID 27 (R): 0.442 0.009 ----- ----- ----- -0.172 RESID 28 (C): 1.061 0.209 ----- ----- ----- -0.413 RESID 29 (E): 1.813 -0.178 ----- ----- ----- 1.098 RESID 30 (K): 1.519 0.019 ----- ----- ----- 0.219 RESID 31 (K): 1.855 0.275 ----- ----- ----- -0.400 RESID 32 (C): 0.002 0.197 ----- ----- ----- -0.027 RESID 33 (E): -0.817 0.074 ----- ----- ----- -0.265 RESID 34 (E): -0.970 -0.106 ----- ----- ----- -0.245 RESID 35 (K): -1.000 -0.062 ----- ----- ----- -0.579 RESID 36 (F): -0.448 0.315 ----- ----- -2.606 0.168 RESID 37 (E): 0.847 0.020 ----- ----- ----- 0.443 RESID 38 (R): -1.095 0.230 ----- ----- ----- -0.566 RESID 39 (Q): 2.348 0.041 ----- ----- ----- 0.264 RESID 40 (Q): 2.831 0.013 ----- ----- ----- -0.168 DATA CS_STAT_INFO N RMS: 1.445 ppm Count: 36 Average Difference: -0.377 +/- 1.415 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 39 Average Difference: -0.063 +/- 0.174 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: 1.896 ppm Count: 1 Average Difference: 1.896 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.813 ppm Count: 4 Average Difference: 2.805 +/- 0.231 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 36 Average Difference: -0.048 +/- 0.390 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.377 0.053 RESID 3 (K): N 122.592 122.592 119.218 3.374 RESID 3 (K): HA 4.629 4.629 4.219 0.410 RESID 3 (K): H 8.479 8.479 8.249 0.230 RESID 4 (P): HA 4.471 4.471 4.348 0.123 RESID 5 (Q): N 119.721 119.721 118.309 1.412 RESID 5 (Q): HA 4.229 4.229 4.031 0.198 RESID 5 (Q): H 8.457 8.457 8.711 -0.254 RESID 6 (Q): N 121.276 121.276 118.832 2.444 RESID 6 (Q): HA 4.186 4.186 4.292 -0.106 RESID 6 (Q): H 8.209 8.209 7.667 0.542 RESID 7 (E): N 119.814 119.814 118.958 0.856 RESID 7 (E): HA 3.993 3.993 4.535 -0.542 RESID 7 (E): H 8.481 8.481 7.829 0.652 RESID 8 (L): N 122.128 122.128 121.397 0.731 RESID 8 (L): HA 4.000 4.000 4.126 -0.126 RESID 8 (L): CB 38.583 38.583 41.260 -2.677 RESID 8 (L): H 7.798 7.798 7.854 -0.056 RESID 9 (E): N 119.454 119.454 118.661 0.793 RESID 9 (E): HA 4.079 4.079 3.860 0.219 RESID 9 (E): H 8.033 8.033 8.153 -0.120 RESID 10 (E): N 119.338 119.338 118.298 1.040 RESID 10 (E): HA 4.132 4.132 4.097 0.035 RESID 10 (E): H 8.157 8.157 7.843 0.314 RESID 11 (C): N 119.277 119.277 121.364 -2.087 RESID 11 (C): HA 4.293 4.293 4.066 0.227 RESID 11 (C): H 7.940 7.940 7.876 0.064 RESID 12 (Q): N 118.168 118.168 118.597 -0.429 RESID 12 (Q): HA 3.820 3.820 3.887 -0.067 RESID 12 (Q): H 8.591 8.591 8.304 0.287 RESID 13 (N): N 118.601 118.601 118.491 0.110 RESID 13 (N): HA 4.457 4.457 4.407 0.050 RESID 13 (N): H 8.495 8.495 7.998 0.497 RESID 14 (V): N 120.512 120.512 119.534 0.978 RESID 14 (V): HA 3.682 3.682 3.728 -0.046 RESID 14 (V): H 7.939 7.939 7.885 0.054 RESID 15 (C): N 116.357 116.357 119.704 -3.347 RESID 15 (C): HA 4.498 4.498 4.089 0.409 RESID 15 (C): H 7.624 7.624 7.849 -0.225 RESID 16 (R): N 115.085 115.085 117.142 -2.057 RESID 16 (R): HA 4.284 4.284 4.100 0.184 RESID 16 (R): H 7.631 7.631 7.856 -0.225 RESID 17 (M): N 117.779 117.779 116.696 1.083 RESID 17 (M): HA 4.498 4.498 4.450 0.048 RESID 17 (M): H 7.666 7.666 7.529 0.137 RESID 18 (K): N 119.805 119.805 120.294 -0.489 RESID 18 (K): HA 3.939 3.939 4.229 -0.290 RESID 18 (K): CB 29.398 29.398 31.863 -2.465 RESID 18 (K): H 7.140 7.140 7.595 -0.455 RESID 19 (R): HA 4.333 4.333 4.624 -0.291 RESID 20 (W): N 120.626 120.626 123.317 -2.691 RESID 20 (W): HA 5.134 5.134 4.636 0.498 RESID 20 (W): CA 51.215 51.215 57.845 -6.630 RESID 20 (W): H 7.631 7.631 7.953 -0.322 RESID 21 (S): N 115.180 115.180 110.938 4.242 RESID 21 (S): HA 4.584 4.584 4.625 -0.041 RESID 21 (S): H 8.387 8.387 7.482 0.905 RESID 22 (T): N 116.947 116.947 118.080 -1.133 RESID 22 (T): HA 3.836 3.836 4.059 -0.223 RESID 22 (T): CB 65.952 65.952 68.903 -2.951 RESID 22 (T): H 8.723 8.723 8.819 -0.096 RESID 23 (E): N 120.452 120.452 119.994 0.458 RESID 23 (E): HA 4.121 4.121 4.005 0.116 RESID 23 (E): H 8.558 8.558 8.575 -0.017 RESID 24 (M): N 119.365 119.365 118.512 0.853 RESID 24 (M): HA 4.027 4.027 4.268 -0.241 RESID 24 (M): H 7.472 7.472 7.555 -0.083 RESID 25 (V): N 122.660 122.660 120.938 1.722 RESID 25 (V): HA 3.603 3.603 3.582 0.021 RESID 25 (V): H 8.353 8.353 8.183 0.170 RESID 26 (H): N 117.842 117.842 118.411 -0.569 RESID 26 (H): HA 4.755 4.755 4.180 0.575 RESID 26 (H): H 8.292 8.292 8.104 0.188 RESID 27 (R): N 119.552 119.552 119.522 0.030 RESID 27 (R): HA 4.017 4.017 4.091 -0.074 RESID 27 (R): H 8.040 8.040 8.023 0.017 RESID 28 (C): N 120.884 120.884 119.638 1.246 RESID 28 (C): HA 4.338 4.338 4.073 0.265 RESID 28 (C): H 7.987 7.987 8.278 -0.291 RESID 29 (E): N 122.292 122.292 120.265 2.027 RESID 29 (E): HA 3.737 3.737 3.812 -0.075 RESID 29 (E): H 9.094 9.094 8.357 0.737 RESID 30 (K): N 120.478 120.478 118.371 2.107 RESID 30 (K): HA 4.194 4.194 4.148 0.046 RESID 30 (K): H 8.185 8.185 7.870 0.315 RESID 31 (K): N 121.389 121.389 119.870 1.519 RESID 31 (K): HA 4.223 4.223 4.105 0.118 RESID 31 (K): H 7.985 7.985 7.940 0.045 RESID 32 (C): N 117.506 117.506 117.344 0.162 RESID 32 (C): HA 4.487 4.487 4.302 0.185 RESID 32 (C): H 8.098 8.098 8.262 -0.164 RESID 33 (E): N 119.475 119.475 120.088 -0.613 RESID 33 (E): HA 4.065 4.065 4.046 0.019 RESID 33 (E): H 7.753 7.753 7.986 -0.233 RESID 34 (E): N 118.873 118.873 119.799 -0.926 RESID 34 (E): HA 4.111 4.111 4.218 -0.107 RESID 34 (E): H 8.072 8.072 8.225 -0.153 RESID 35 (K): N 118.244 118.244 119.835 -1.591 RESID 35 (K): HA 4.070 4.070 4.147 -0.077 RESID 35 (K): H 7.732 7.732 8.463 -0.731 RESID 36 (F): N 117.068 117.068 118.560 -1.492 RESID 36 (F): HA 4.659 4.659 4.391 0.268 RESID 36 (F): CB 37.362 37.362 39.487 -2.125 RESID 36 (F): H 7.710 7.710 7.629 0.081 RESID 37 (E): N 120.796 120.796 118.563 2.233 RESID 37 (E): HA 4.248 4.248 4.232 0.016 RESID 37 (E): H 8.125 8.125 7.735 0.390 RESID 38 (R): N 120.517 120.517 119.909 0.608 RESID 38 (R): HA 4.358 4.358 4.610 -0.252 RESID 38 (R): H 8.158 8.158 7.427 0.731 RESID 39 (Q): N 120.472 120.472 120.712 -0.240 RESID 39 (Q): HA 4.357 4.357 4.459 -0.102 RESID 39 (Q): H 8.208 8.208 8.310 -0.102 RESID 40 (Q): N 121.629 121.629 121.455 0.174 RESID 40 (Q): HA 4.358 4.358 4.518 -0.160 RESID 40 (Q): H 8.268 8.268 8.321 -0.053 N HA C CA CB H RESID 3 (K): 3.374 0.410 ----- ----- ----- 0.230 RESID 4 (P): ----- 0.123 ----- ----- ----- ----- RESID 5 (Q): 1.412 0.198 ----- ----- ----- -0.254 RESID 6 (Q): 2.444 -0.106 ----- ----- ----- 0.542 RESID 7 (E): 0.856 -0.542 ----- ----- ----- 0.652 RESID 8 (L): 0.731 -0.126 ----- ----- -2.677 -0.056 RESID 9 (E): 0.793 0.219 ----- ----- ----- -0.120 RESID 10 (E): 1.040 0.035 ----- ----- ----- 0.314 RESID 11 (C): -2.087 0.227 ----- ----- ----- 0.064 RESID 12 (Q): -0.429 -0.067 ----- ----- ----- 0.287 RESID 13 (N): 0.110 0.050 ----- ----- ----- 0.497 RESID 14 (V): 0.978 -0.046 ----- ----- ----- 0.054 RESID 15 (C): -3.347 0.409 ----- ----- ----- -0.225 RESID 16 (R): -2.057 0.184 ----- ----- ----- -0.225 RESID 17 (M): 1.083 0.048 ----- ----- ----- 0.137 RESID 18 (K): -0.489 -0.290 ----- ----- -2.465 -0.455 RESID 19 (R): ----- -0.291 ----- ----- ----- ----- RESID 20 (W): -2.691 0.498 ----- -6.630 ----- -0.322 RESID 21 (S): 4.242 -0.041 ----- ----- ----- 0.905 RESID 22 (T): -1.133 -0.223 ----- ----- -2.951 -0.096 RESID 23 (E): 0.458 0.116 ----- ----- ----- -0.017 RESID 24 (M): 0.853 -0.241 ----- ----- ----- -0.083 RESID 25 (V): 1.722 0.021 ----- ----- ----- 0.170 RESID 26 (H): -0.569 0.575 ----- ----- ----- 0.188 RESID 27 (R): 0.030 -0.074 ----- ----- ----- 0.017 RESID 28 (C): 1.246 0.265 ----- ----- ----- -0.291 RESID 29 (E): 2.027 -0.075 ----- ----- ----- 0.737 RESID 30 (K): 2.107 0.046 ----- ----- ----- 0.315 RESID 31 (K): 1.519 0.118 ----- ----- ----- 0.045 RESID 32 (C): 0.162 0.185 ----- ----- ----- -0.164 RESID 33 (E): -0.613 0.019 ----- ----- ----- -0.233 RESID 34 (E): -0.926 -0.107 ----- ----- ----- -0.153 RESID 35 (K): -1.591 -0.077 ----- ----- ----- -0.731 RESID 36 (F): -1.492 0.268 ----- ----- -2.125 0.081 RESID 37 (E): 2.233 0.016 ----- ----- ----- 0.390 RESID 38 (R): 0.608 -0.252 ----- ----- ----- 0.731 RESID 39 (Q): -0.240 -0.102 ----- ----- ----- -0.102 RESID 40 (Q): 0.174 -0.160 ----- ----- ----- -0.053 DATA CS_STAT_INFO N RMS: 1.661 ppm Count: 36 Average Difference: -0.348 +/- 1.647 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 39 Average Difference: -0.032 +/- 0.230 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: 6.630 ppm Count: 1 Average Difference: 6.630 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.572 ppm Count: 4 Average Difference: 2.554 +/- 0.349 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 36 Average Difference: -0.077 +/- 0.358 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.584 -0.154 RESID 3 (K): N 122.592 122.592 120.303 2.289 RESID 3 (K): HA 4.629 4.629 4.559 0.070 RESID 3 (K): H 8.479 8.479 7.896 0.583 RESID 4 (P): HA 4.471 4.471 4.348 0.123 RESID 5 (Q): N 119.721 119.721 115.155 4.566 RESID 5 (Q): HA 4.229 4.229 4.442 -0.213 RESID 5 (Q): H 8.457 8.457 8.545 -0.088 RESID 6 (Q): N 121.276 121.276 121.163 0.113 RESID 6 (Q): HA 4.186 4.186 4.264 -0.078 RESID 6 (Q): H 8.209 8.209 7.677 0.532 RESID 7 (E): N 119.814 119.814 119.896 -0.082 RESID 7 (E): HA 3.993 3.993 4.152 -0.159 RESID 7 (E): H 8.481 8.481 8.088 0.393 RESID 8 (L): N 122.128 122.128 120.305 1.823 RESID 8 (L): HA 4.000 4.000 3.785 0.215 RESID 8 (L): CB 38.583 38.583 41.173 -2.590 RESID 8 (L): H 7.798 7.798 7.942 -0.144 RESID 9 (E): N 119.454 119.454 117.567 1.887 RESID 9 (E): HA 4.079 4.079 3.837 0.242 RESID 9 (E): H 8.033 8.033 8.383 -0.350 RESID 10 (E): N 119.338 119.338 119.839 -0.501 RESID 10 (E): HA 4.132 4.132 4.113 0.019 RESID 10 (E): H 8.157 8.157 7.622 0.535 RESID 11 (C): N 119.277 119.277 120.622 -1.345 RESID 11 (C): HA 4.293 4.293 4.094 0.199 RESID 11 (C): H 7.940 7.940 7.946 -0.006 RESID 12 (Q): N 118.168 118.168 118.588 -0.420 RESID 12 (Q): HA 3.820 3.820 3.888 -0.068 RESID 12 (Q): H 8.591 8.591 8.500 0.091 RESID 13 (N): N 118.601 118.601 118.298 0.303 RESID 13 (N): HA 4.457 4.457 4.441 0.016 RESID 13 (N): H 8.495 8.495 7.987 0.508 RESID 14 (V): N 120.512 120.512 118.979 1.533 RESID 14 (V): HA 3.682 3.682 3.816 -0.134 RESID 14 (V): H 7.939 7.939 7.698 0.241 RESID 15 (C): N 116.357 116.357 119.907 -3.550 RESID 15 (C): HA 4.498 4.498 4.156 0.342 RESID 15 (C): H 7.624 7.624 7.889 -0.265 RESID 16 (R): N 115.085 115.085 116.936 -1.851 RESID 16 (R): HA 4.284 4.284 4.156 0.128 RESID 16 (R): H 7.631 7.631 7.848 -0.217 RESID 17 (M): N 117.779 117.779 116.954 0.825 RESID 17 (M): HA 4.498 4.498 4.512 -0.014 RESID 17 (M): H 7.666 7.666 7.565 0.101 RESID 18 (K): N 119.805 119.805 120.936 -1.131 RESID 18 (K): HA 3.939 3.939 4.441 -0.502 RESID 18 (K): CB 29.398 29.398 32.025 -2.627 RESID 18 (K): H 7.140 7.140 7.753 -0.613 RESID 19 (R): HA 4.333 4.333 4.551 -0.218 RESID 20 (W): N 120.626 120.626 120.992 -0.366 RESID 20 (W): HA 5.134 5.134 4.622 0.512 RESID 20 (W): CA 51.215 51.215 57.874 -6.660 RESID 20 (W): H 7.631 7.631 7.877 -0.246 RESID 21 (S): N 115.180 115.180 109.832 5.348 RESID 21 (S): HA 4.584 4.584 4.629 -0.045 RESID 21 (S): H 8.387 8.387 7.569 0.818 RESID 22 (T): N 116.947 116.947 117.041 -0.094 RESID 22 (T): HA 3.836 3.836 3.956 -0.120 RESID 22 (T): CB 65.952 65.952 68.734 -2.782 RESID 22 (T): H 8.723 8.723 8.787 -0.064 RESID 23 (E): N 120.452 120.452 120.090 0.362 RESID 23 (E): HA 4.121 4.121 4.011 0.110 RESID 23 (E): H 8.558 8.558 8.670 -0.112 RESID 24 (M): N 119.365 119.365 118.554 0.811 RESID 24 (M): HA 4.027 4.027 4.152 -0.125 RESID 24 (M): H 7.472 7.472 7.505 -0.033 RESID 25 (V): N 122.660 122.660 121.051 1.609 RESID 25 (V): HA 3.603 3.603 3.655 -0.052 RESID 25 (V): H 8.353 8.353 7.973 0.380 RESID 26 (H): N 117.842 117.842 119.148 -1.306 RESID 26 (H): HA 4.755 4.755 4.173 0.582 RESID 26 (H): H 8.292 8.292 8.478 -0.186 RESID 27 (R): N 119.552 119.552 119.204 0.348 RESID 27 (R): HA 4.017 4.017 4.009 0.008 RESID 27 (R): H 8.040 8.040 8.377 -0.337 RESID 28 (C): N 120.884 120.884 119.404 1.480 RESID 28 (C): HA 4.338 4.338 4.051 0.287 RESID 28 (C): H 7.987 7.987 8.347 -0.360 RESID 29 (E): N 122.292 122.292 120.254 2.038 RESID 29 (E): HA 3.737 3.737 3.836 -0.099 RESID 29 (E): H 9.094 9.094 8.245 0.849 RESID 30 (K): N 120.478 120.478 119.064 1.414 RESID 30 (K): HA 4.194 4.194 3.895 0.299 RESID 30 (K): H 8.185 8.185 7.689 0.496 RESID 31 (K): N 121.389 121.389 118.881 2.508 RESID 31 (K): HA 4.223 4.223 3.998 0.225 RESID 31 (K): H 7.985 7.985 8.262 -0.277 RESID 32 (C): N 117.506 117.506 117.105 0.401 RESID 32 (C): HA 4.487 4.487 4.282 0.205 RESID 32 (C): H 8.098 8.098 8.127 -0.029 RESID 33 (E): N 119.475 119.475 119.849 -0.374 RESID 33 (E): HA 4.065 4.065 4.002 0.063 RESID 33 (E): H 7.753 7.753 8.051 -0.298 RESID 34 (E): N 118.873 118.873 119.868 -0.995 RESID 34 (E): HA 4.111 4.111 4.135 -0.024 RESID 34 (E): H 8.072 8.072 8.182 -0.110 RESID 35 (K): N 118.244 118.244 117.496 0.748 RESID 35 (K): HA 4.070 4.070 4.136 -0.066 RESID 35 (K): H 7.732 7.732 7.950 -0.218 RESID 36 (F): N 117.068 117.068 118.689 -1.621 RESID 36 (F): HA 4.659 4.659 4.325 0.334 RESID 36 (F): CB 37.362 37.362 40.310 -2.948 RESID 36 (F): H 7.710 7.710 7.551 0.159 RESID 37 (E): N 120.796 120.796 115.030 5.766 RESID 37 (E): HA 4.248 4.248 4.716 -0.468 RESID 37 (E): H 8.125 8.125 7.864 0.261 RESID 38 (R): N 120.517 120.517 120.897 -0.380 RESID 38 (R): HA 4.358 4.358 4.269 0.089 RESID 38 (R): H 8.158 8.158 8.606 -0.448 RESID 39 (Q): N 120.472 120.472 123.785 -3.313 RESID 39 (Q): HA 4.357 4.357 4.253 0.104 RESID 39 (Q): H 8.208 8.208 8.542 -0.334 RESID 40 (Q): N 121.629 121.629 119.623 2.006 RESID 40 (Q): HA 4.358 4.358 4.298 0.060 RESID 40 (Q): H 8.268 8.268 8.320 -0.052 N HA C CA CB H RESID 3 (K): 2.289 0.070 ----- ----- ----- 0.583 RESID 4 (P): ----- 0.123 ----- ----- ----- ----- RESID 5 (Q): 4.566 -0.213 ----- ----- ----- -0.088 RESID 6 (Q): 0.113 -0.078 ----- ----- ----- 0.532 RESID 7 (E): -0.082 -0.159 ----- ----- ----- 0.393 RESID 8 (L): 1.823 0.215 ----- ----- -2.590 -0.144 RESID 9 (E): 1.887 0.242 ----- ----- ----- -0.350 RESID 10 (E): -0.501 0.019 ----- ----- ----- 0.535 RESID 11 (C): -1.345 0.199 ----- ----- ----- -0.006 RESID 12 (Q): -0.420 -0.068 ----- ----- ----- 0.091 RESID 13 (N): 0.303 0.016 ----- ----- ----- 0.508 RESID 14 (V): 1.533 -0.134 ----- ----- ----- 0.241 RESID 15 (C): -3.550 0.342 ----- ----- ----- -0.265 RESID 16 (R): -1.851 0.128 ----- ----- ----- -0.217 RESID 17 (M): 0.825 -0.014 ----- ----- ----- 0.101 RESID 18 (K): -1.131 -0.502 ----- ----- -2.627 -0.613 RESID 19 (R): ----- -0.218 ----- ----- ----- ----- RESID 20 (W): -0.366 0.512 ----- -6.660 ----- -0.246 RESID 21 (S): 5.348 -0.045 ----- ----- ----- 0.818 RESID 22 (T): -0.094 -0.120 ----- ----- -2.782 -0.064 RESID 23 (E): 0.362 0.110 ----- ----- ----- -0.112 RESID 24 (M): 0.811 -0.125 ----- ----- ----- -0.033 RESID 25 (V): 1.609 -0.052 ----- ----- ----- 0.380 RESID 26 (H): -1.306 0.582 ----- ----- ----- -0.186 RESID 27 (R): 0.348 0.008 ----- ----- ----- -0.337 RESID 28 (C): 1.480 0.287 ----- ----- ----- -0.360 RESID 29 (E): 2.038 -0.099 ----- ----- ----- 0.849 RESID 30 (K): 1.414 0.299 ----- ----- ----- 0.496 RESID 31 (K): 2.508 0.225 ----- ----- ----- -0.277 RESID 32 (C): 0.401 0.205 ----- ----- ----- -0.029 RESID 33 (E): -0.374 0.063 ----- ----- ----- -0.298 RESID 34 (E): -0.995 -0.024 ----- ----- ----- -0.110 RESID 35 (K): 0.748 -0.066 ----- ----- ----- -0.218 RESID 36 (F): -1.621 0.334 ----- ----- -2.948 0.159 RESID 37 (E): 5.766 -0.468 ----- ----- ----- 0.261 RESID 38 (R): -0.380 0.089 ----- ----- ----- -0.448 RESID 39 (Q): -3.313 0.104 ----- ----- ----- -0.334 RESID 40 (Q): 2.006 0.060 ----- ----- ----- -0.052 DATA CS_STAT_INFO N RMS: 2.089 ppm Count: 36 Average Difference: -0.579 +/- 2.036 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 39 Average Difference: -0.043 +/- 0.225 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: 6.660 ppm Count: 1 Average Difference: 6.660 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.740 ppm Count: 4 Average Difference: 2.737 +/- 0.164 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 36 Average Difference: -0.032 +/- 0.369 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.761 -0.331 RESID 3 (K): N 122.592 122.592 121.394 1.198 RESID 3 (K): HA 4.629 4.629 4.650 -0.021 RESID 3 (K): H 8.479 8.479 8.212 0.267 RESID 4 (P): HA 4.471 4.471 4.439 0.032 RESID 5 (Q): N 119.721 119.721 116.756 2.965 RESID 5 (Q): HA 4.229 4.229 4.525 -0.296 RESID 5 (Q): H 8.457 8.457 8.624 -0.167 RESID 6 (Q): N 121.276 121.276 119.264 2.012 RESID 6 (Q): HA 4.186 4.186 4.133 0.053 RESID 6 (Q): H 8.209 8.209 7.708 0.501 RESID 7 (E): N 119.814 119.814 120.713 -0.899 RESID 7 (E): HA 3.993 3.993 4.133 -0.140 RESID 7 (E): H 8.481 8.481 8.324 0.157 RESID 8 (L): N 122.128 122.128 120.133 1.995 RESID 8 (L): HA 4.000 4.000 3.872 0.128 RESID 8 (L): CB 38.583 38.583 41.221 -2.638 RESID 8 (L): H 7.798 7.798 8.339 -0.541 RESID 9 (E): N 119.454 119.454 116.281 3.173 RESID 9 (E): HA 4.079 4.079 3.848 0.231 RESID 9 (E): H 8.033 8.033 8.436 -0.403 RESID 10 (E): N 119.338 119.338 119.456 -0.118 RESID 10 (E): HA 4.132 4.132 4.183 -0.051 RESID 10 (E): H 8.157 8.157 7.805 0.352 RESID 11 (C): N 119.277 119.277 120.836 -1.559 RESID 11 (C): HA 4.293 4.293 4.105 0.188 RESID 11 (C): H 7.940 7.940 7.952 -0.012 RESID 12 (Q): N 118.168 118.168 118.602 -0.434 RESID 12 (Q): HA 3.820 3.820 3.903 -0.083 RESID 12 (Q): H 8.591 8.591 8.415 0.176 RESID 13 (N): N 118.601 118.601 118.146 0.455 RESID 13 (N): HA 4.457 4.457 4.437 0.020 RESID 13 (N): H 8.495 8.495 7.882 0.613 RESID 14 (V): N 120.512 120.512 119.204 1.308 RESID 14 (V): HA 3.682 3.682 3.749 -0.067 RESID 14 (V): H 7.939 7.939 7.715 0.224 RESID 15 (C): N 116.357 116.357 119.929 -3.572 RESID 15 (C): HA 4.498 4.498 4.102 0.396 RESID 15 (C): H 7.624 7.624 7.875 -0.251 RESID 16 (R): N 115.085 115.085 117.369 -2.284 RESID 16 (R): HA 4.284 4.284 4.134 0.150 RESID 16 (R): H 7.631 7.631 8.010 -0.379 RESID 17 (M): N 117.779 117.779 117.164 0.615 RESID 17 (M): HA 4.498 4.498 4.448 0.050 RESID 17 (M): H 7.666 7.666 7.611 0.055 RESID 18 (K): N 119.805 119.805 119.308 0.497 RESID 18 (K): HA 3.939 3.939 3.631 0.308 RESID 18 (K): CB 29.398 29.398 32.035 -2.637 RESID 18 (K): H 7.140 7.140 7.405 -0.265 RESID 19 (R): HA 4.333 4.333 3.984 0.349 RESID 20 (W): N 120.626 120.626 119.075 1.551 RESID 20 (W): HA 5.134 5.134 4.529 0.605 RESID 20 (W): CA 51.215 51.215 58.285 -7.070 RESID 20 (W): H 7.631 7.631 8.233 -0.602 RESID 21 (S): N 115.180 115.180 108.701 6.479 RESID 21 (S): HA 4.584 4.584 4.627 -0.043 RESID 21 (S): H 8.387 8.387 7.485 0.902 RESID 22 (T): N 116.947 116.947 117.322 -0.375 RESID 22 (T): HA 3.836 3.836 3.761 0.075 RESID 22 (T): CB 65.952 65.952 68.549 -2.598 RESID 22 (T): H 8.723 8.723 8.709 0.014 RESID 23 (E): N 120.452 120.452 120.701 -0.249 RESID 23 (E): HA 4.121 4.121 4.027 0.094 RESID 23 (E): H 8.558 8.558 8.633 -0.075 RESID 24 (M): N 119.365 119.365 118.744 0.621 RESID 24 (M): HA 4.027 4.027 4.330 -0.303 RESID 24 (M): H 7.472 7.472 7.480 -0.008 RESID 25 (V): N 122.660 122.660 120.241 2.419 RESID 25 (V): HA 3.603 3.603 3.534 0.069 RESID 25 (V): H 8.353 8.353 8.889 -0.536 RESID 26 (H): N 117.842 117.842 117.985 -0.143 RESID 26 (H): HA 4.755 4.755 4.182 0.573 RESID 26 (H): H 8.292 8.292 8.241 0.051 RESID 27 (R): N 119.552 119.552 119.229 0.323 RESID 27 (R): HA 4.017 4.017 3.987 0.030 RESID 27 (R): H 8.040 8.040 8.013 0.027 RESID 28 (C): N 120.884 120.884 119.547 1.337 RESID 28 (C): HA 4.338 4.338 4.139 0.199 RESID 28 (C): H 7.987 7.987 8.363 -0.376 RESID 29 (E): N 122.292 122.292 119.510 2.782 RESID 29 (E): HA 3.737 3.737 3.903 -0.166 RESID 29 (E): H 9.094 9.094 8.213 0.881 RESID 30 (K): N 120.478 120.478 119.513 0.965 RESID 30 (K): HA 4.194 4.194 4.041 0.153 RESID 30 (K): H 8.185 8.185 7.880 0.306 RESID 31 (K): N 121.389 121.389 119.031 2.358 RESID 31 (K): HA 4.223 4.223 4.104 0.119 RESID 31 (K): H 7.985 7.985 7.923 0.062 RESID 32 (C): N 117.506 117.506 118.770 -1.264 RESID 32 (C): HA 4.487 4.487 4.343 0.144 RESID 32 (C): H 8.098 8.098 8.174 -0.076 RESID 33 (E): N 119.475 119.475 119.114 0.361 RESID 33 (E): HA 4.065 4.065 4.049 0.016 RESID 33 (E): H 7.753 7.753 7.942 -0.189 RESID 34 (E): N 118.873 118.873 120.255 -1.382 RESID 34 (E): HA 4.111 4.111 4.172 -0.061 RESID 34 (E): H 8.072 8.072 8.395 -0.323 RESID 35 (K): N 118.244 118.244 118.895 -0.651 RESID 35 (K): HA 4.070 4.070 4.157 -0.087 RESID 35 (K): H 7.732 7.732 8.254 -0.522 RESID 36 (F): N 117.068 117.068 118.381 -1.313 RESID 36 (F): HA 4.659 4.659 4.238 0.421 RESID 36 (F): CB 37.362 37.362 39.333 -1.971 RESID 36 (F): H 7.710 7.710 7.562 0.148 RESID 37 (E): N 120.796 120.796 117.538 3.258 RESID 37 (E): HA 4.248 4.248 4.201 0.047 RESID 37 (E): H 8.125 8.125 7.926 0.199 RESID 38 (R): N 120.517 120.517 118.890 1.627 RESID 38 (R): HA 4.358 4.358 4.536 -0.178 RESID 38 (R): H 8.158 8.158 7.376 0.782 RESID 39 (Q): N 120.472 120.472 123.258 -2.786 RESID 39 (Q): HA 4.357 4.357 3.981 0.376 RESID 39 (Q): H 8.208 8.208 8.633 -0.425 RESID 40 (Q): N 121.629 121.629 118.161 3.468 RESID 40 (Q): HA 4.358 4.358 4.438 -0.080 RESID 40 (Q): H 8.268 8.268 7.800 0.468 N HA C CA CB H RESID 3 (K): 1.198 -0.021 ----- ----- ----- 0.267 RESID 4 (P): ----- 0.032 ----- ----- ----- ----- RESID 5 (Q): 2.965 -0.296 ----- ----- ----- -0.167 RESID 6 (Q): 2.012 0.053 ----- ----- ----- 0.501 RESID 7 (E): -0.899 -0.140 ----- ----- ----- 0.157 RESID 8 (L): 1.995 0.128 ----- ----- -2.638 -0.541 RESID 9 (E): 3.173 0.231 ----- ----- ----- -0.403 RESID 10 (E): -0.118 -0.051 ----- ----- ----- 0.352 RESID 11 (C): -1.559 0.188 ----- ----- ----- -0.012 RESID 12 (Q): -0.434 -0.083 ----- ----- ----- 0.176 RESID 13 (N): 0.455 0.020 ----- ----- ----- 0.613 RESID 14 (V): 1.308 -0.067 ----- ----- ----- 0.224 RESID 15 (C): -3.572 0.396 ----- ----- ----- -0.251 RESID 16 (R): -2.284 0.150 ----- ----- ----- -0.379 RESID 17 (M): 0.615 0.050 ----- ----- ----- 0.055 RESID 18 (K): 0.497 0.308 ----- ----- -2.637 -0.265 RESID 19 (R): ----- 0.349 ----- ----- ----- ----- RESID 20 (W): 1.551 0.605 ----- -7.070 ----- -0.602 RESID 21 (S): 6.479 -0.043 ----- ----- ----- 0.902 RESID 22 (T): -0.375 0.075 ----- ----- -2.598 0.014 RESID 23 (E): -0.249 0.094 ----- ----- ----- -0.075 RESID 24 (M): 0.621 -0.303 ----- ----- ----- -0.008 RESID 25 (V): 2.419 0.069 ----- ----- ----- -0.536 RESID 26 (H): -0.143 0.573 ----- ----- ----- 0.051 RESID 27 (R): 0.323 0.030 ----- ----- ----- 0.027 RESID 28 (C): 1.337 0.199 ----- ----- ----- -0.376 RESID 29 (E): 2.782 -0.166 ----- ----- ----- 0.881 RESID 30 (K): 0.965 0.153 ----- ----- ----- 0.306 RESID 31 (K): 2.358 0.119 ----- ----- ----- 0.062 RESID 32 (C): -1.264 0.144 ----- ----- ----- -0.076 RESID 33 (E): 0.361 0.016 ----- ----- ----- -0.189 RESID 34 (E): -1.382 -0.061 ----- ----- ----- -0.323 RESID 35 (K): -0.651 -0.087 ----- ----- ----- -0.522 RESID 36 (F): -1.313 0.421 ----- ----- -1.971 0.148 RESID 37 (E): 3.258 0.047 ----- ----- ----- 0.199 RESID 38 (R): 1.627 -0.178 ----- ----- ----- 0.782 RESID 39 (Q): -2.786 0.376 ----- ----- ----- -0.425 RESID 40 (Q): 3.468 -0.080 ----- ----- ----- 0.468 DATA CS_STAT_INFO N RMS: 2.096 ppm Count: 36 Average Difference: -0.687 +/- 2.008 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 39 Average Difference: -0.075 +/- 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: 7.070 ppm Count: 1 Average Difference: 7.070 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.477 ppm Count: 4 Average Difference: 2.461 +/- 0.327 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 36 Average Difference: -0.029 +/- 0.401 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.734 -0.304 RESID 3 (K): N 122.592 122.592 121.757 0.835 RESID 3 (K): HA 4.629 4.629 4.578 0.051 RESID 3 (K): H 8.479 8.479 8.371 0.108 RESID 4 (P): HA 4.471 4.471 4.377 0.094 RESID 5 (Q): N 119.721 119.721 116.498 3.223 RESID 5 (Q): HA 4.229 4.229 4.537 -0.308 RESID 5 (Q): H 8.457 8.457 8.496 -0.039 RESID 6 (Q): N 121.276 121.276 119.616 1.660 RESID 6 (Q): HA 4.186 4.186 4.208 -0.022 RESID 6 (Q): H 8.209 8.209 7.709 0.500 RESID 7 (E): N 119.814 119.814 120.390 -0.576 RESID 7 (E): HA 3.993 3.993 4.191 -0.198 RESID 7 (E): H 8.481 8.481 8.226 0.255 RESID 8 (L): N 122.128 122.128 120.347 1.781 RESID 8 (L): HA 4.000 4.000 3.874 0.126 RESID 8 (L): CB 38.583 38.583 41.102 -2.519 RESID 8 (L): H 7.798 7.798 8.128 -0.330 RESID 9 (E): N 119.454 119.454 116.753 2.701 RESID 9 (E): HA 4.079 4.079 3.894 0.185 RESID 9 (E): H 8.033 8.033 8.251 -0.218 RESID 10 (E): N 119.338 119.338 119.784 -0.446 RESID 10 (E): HA 4.132 4.132 4.198 -0.066 RESID 10 (E): H 8.157 8.157 7.666 0.491 RESID 11 (C): N 119.277 119.277 120.801 -1.524 RESID 11 (C): HA 4.293 4.293 4.137 0.156 RESID 11 (C): H 7.940 7.940 7.973 -0.033 RESID 12 (Q): N 118.168 118.168 118.539 -0.371 RESID 12 (Q): HA 3.820 3.820 3.926 -0.106 RESID 12 (Q): H 8.591 8.591 8.488 0.103 RESID 13 (N): N 118.601 118.601 118.051 0.550 RESID 13 (N): HA 4.457 4.457 4.487 -0.030 RESID 13 (N): H 8.495 8.495 8.012 0.483 RESID 14 (V): N 120.512 120.512 119.682 0.830 RESID 14 (V): HA 3.682 3.682 3.761 -0.079 RESID 14 (V): H 7.939 7.939 7.736 0.203 RESID 15 (C): N 116.357 116.357 119.663 -3.306 RESID 15 (C): HA 4.498 4.498 4.241 0.257 RESID 15 (C): H 7.624 7.624 7.917 -0.293 RESID 16 (R): N 115.085 115.085 116.954 -1.869 RESID 16 (R): HA 4.284 4.284 4.144 0.140 RESID 16 (R): H 7.631 7.631 7.936 -0.305 RESID 17 (M): N 117.779 117.779 116.958 0.821 RESID 17 (M): HA 4.498 4.498 4.585 -0.087 RESID 17 (M): H 7.666 7.666 7.562 0.104 RESID 18 (K): N 119.805 119.805 119.798 0.007 RESID 18 (K): HA 3.939 3.939 4.255 -0.316 RESID 18 (K): CB 29.398 29.398 32.995 -3.597 RESID 18 (K): H 7.140 7.140 7.598 -0.458 RESID 19 (R): HA 4.333 4.333 4.018 0.315 RESID 20 (W): N 120.626 120.626 119.760 0.866 RESID 20 (W): HA 5.134 5.134 4.508 0.626 RESID 20 (W): CA 51.215 51.215 57.932 -6.717 RESID 20 (W): H 7.631 7.631 8.355 -0.724 RESID 21 (S): N 115.180 115.180 109.929 5.251 RESID 21 (S): HA 4.584 4.584 4.588 -0.004 RESID 21 (S): H 8.387 8.387 7.647 0.740 RESID 22 (T): N 116.947 116.947 117.545 -0.598 RESID 22 (T): HA 3.836 3.836 3.830 0.006 RESID 22 (T): CB 65.952 65.952 68.585 -2.633 RESID 22 (T): H 8.723 8.723 8.773 -0.050 RESID 23 (E): N 120.452 120.452 119.697 0.755 RESID 23 (E): HA 4.121 4.121 3.942 0.179 RESID 23 (E): H 8.558 8.558 8.512 0.046 RESID 24 (M): N 119.365 119.365 118.719 0.646 RESID 24 (M): HA 4.027 4.027 4.242 -0.215 RESID 24 (M): H 7.472 7.472 7.458 0.014 RESID 25 (V): N 122.660 122.660 120.615 2.045 RESID 25 (V): HA 3.603 3.603 3.545 0.058 RESID 25 (V): H 8.353 8.353 8.865 -0.512 RESID 26 (H): N 117.842 117.842 117.851 -0.009 RESID 26 (H): HA 4.755 4.755 4.171 0.584 RESID 26 (H): H 8.292 8.292 8.194 0.098 RESID 27 (R): N 119.552 119.552 119.580 -0.028 RESID 27 (R): HA 4.017 4.017 4.023 -0.006 RESID 27 (R): H 8.040 8.040 7.960 0.080 RESID 28 (C): N 120.884 120.884 119.025 1.859 RESID 28 (C): HA 4.338 4.338 4.105 0.233 RESID 28 (C): H 7.987 7.987 8.561 -0.574 RESID 29 (E): N 122.292 122.292 119.350 2.942 RESID 29 (E): HA 3.737 3.737 3.979 -0.242 RESID 29 (E): H 9.094 9.094 8.108 0.986 RESID 30 (K): N 120.478 120.478 119.963 0.515 RESID 30 (K): HA 4.194 4.194 4.000 0.194 RESID 30 (K): H 8.185 8.185 7.916 0.269 RESID 31 (K): N 121.389 121.389 118.491 2.898 RESID 31 (K): HA 4.223 4.223 3.990 0.233 RESID 31 (K): H 7.985 7.985 8.237 -0.252 RESID 32 (C): N 117.506 117.506 118.029 -0.523 RESID 32 (C): HA 4.487 4.487 4.332 0.155 RESID 32 (C): H 8.098 8.098 8.107 -0.009 RESID 33 (E): N 119.475 119.475 119.669 -0.194 RESID 33 (E): HA 4.065 4.065 4.121 -0.056 RESID 33 (E): H 7.753 7.753 7.808 -0.055 RESID 34 (E): N 118.873 118.873 119.484 -0.611 RESID 34 (E): HA 4.111 4.111 4.097 0.014 RESID 34 (E): H 8.072 8.072 8.553 -0.481 RESID 35 (K): N 118.244 118.244 118.892 -0.648 RESID 35 (K): HA 4.070 4.070 4.103 -0.033 RESID 35 (K): H 7.732 7.732 8.384 -0.652 RESID 36 (F): N 117.068 117.068 116.917 0.151 RESID 36 (F): HA 4.659 4.659 4.385 0.274 RESID 36 (F): CB 37.362 37.362 39.662 -2.300 RESID 36 (F): H 7.710 7.710 7.414 0.296 RESID 37 (E): N 120.796 120.796 119.134 1.662 RESID 37 (E): HA 4.248 4.248 4.299 -0.051 RESID 37 (E): H 8.125 8.125 7.865 0.260 RESID 38 (R): N 120.517 120.517 122.957 -2.440 RESID 38 (R): HA 4.358 4.358 4.216 0.142 RESID 38 (R): H 8.158 8.158 8.487 -0.329 RESID 39 (Q): N 120.472 120.472 120.371 0.101 RESID 39 (Q): HA 4.357 4.357 4.369 -0.012 RESID 39 (Q): H 8.208 8.208 8.524 -0.316 RESID 40 (Q): N 121.629 121.629 121.415 0.214 RESID 40 (Q): HA 4.358 4.358 4.296 0.062 RESID 40 (Q): H 8.268 8.268 8.638 -0.370 N HA C CA CB H RESID 3 (K): 0.835 0.051 ----- ----- ----- 0.108 RESID 4 (P): ----- 0.094 ----- ----- ----- ----- RESID 5 (Q): 3.223 -0.308 ----- ----- ----- -0.039 RESID 6 (Q): 1.660 -0.022 ----- ----- ----- 0.500 RESID 7 (E): -0.576 -0.198 ----- ----- ----- 0.255 RESID 8 (L): 1.781 0.126 ----- ----- -2.519 -0.330 RESID 9 (E): 2.701 0.185 ----- ----- ----- -0.218 RESID 10 (E): -0.446 -0.066 ----- ----- ----- 0.491 RESID 11 (C): -1.524 0.156 ----- ----- ----- -0.033 RESID 12 (Q): -0.371 -0.106 ----- ----- ----- 0.103 RESID 13 (N): 0.550 -0.030 ----- ----- ----- 0.483 RESID 14 (V): 0.830 -0.079 ----- ----- ----- 0.203 RESID 15 (C): -3.306 0.257 ----- ----- ----- -0.293 RESID 16 (R): -1.869 0.140 ----- ----- ----- -0.305 RESID 17 (M): 0.821 -0.087 ----- ----- ----- 0.104 RESID 18 (K): 0.007 -0.316 ----- ----- -3.597 -0.458 RESID 19 (R): ----- 0.315 ----- ----- ----- ----- RESID 20 (W): 0.866 0.626 ----- -6.717 ----- -0.724 RESID 21 (S): 5.251 -0.004 ----- ----- ----- 0.740 RESID 22 (T): -0.598 0.006 ----- ----- -2.633 -0.050 RESID 23 (E): 0.755 0.179 ----- ----- ----- 0.046 RESID 24 (M): 0.646 -0.215 ----- ----- ----- 0.014 RESID 25 (V): 2.045 0.058 ----- ----- ----- -0.512 RESID 26 (H): -0.009 0.584 ----- ----- ----- 0.098 RESID 27 (R): -0.028 -0.006 ----- ----- ----- 0.080 RESID 28 (C): 1.859 0.233 ----- ----- ----- -0.574 RESID 29 (E): 2.942 -0.242 ----- ----- ----- 0.986 RESID 30 (K): 0.515 0.194 ----- ----- ----- 0.269 RESID 31 (K): 2.898 0.233 ----- ----- ----- -0.252 RESID 32 (C): -0.523 0.155 ----- ----- ----- -0.009 RESID 33 (E): -0.194 -0.056 ----- ----- ----- -0.055 RESID 34 (E): -0.611 0.014 ----- ----- ----- -0.481 RESID 35 (K): -0.648 -0.033 ----- ----- ----- -0.652 RESID 36 (F): 0.151 0.274 ----- ----- -2.300 0.296 RESID 37 (E): 1.662 -0.051 ----- ----- ----- 0.260 RESID 38 (R): -2.440 0.142 ----- ----- ----- -0.329 RESID 39 (Q): 0.101 -0.012 ----- ----- ----- -0.316 RESID 40 (Q): 0.214 0.062 ----- ----- ----- -0.370 DATA CS_STAT_INFO N RMS: 1.731 ppm Count: 36 Average Difference: -0.533 +/- 1.671 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 39 Average Difference: -0.050 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.717 ppm Count: 1 Average Difference: 6.717 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.807 ppm Count: 4 Average Difference: 2.762 +/- 0.573 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 36 Average Difference: 0.027 +/- 0.391 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.790 -0.360 RESID 3 (K): N 122.592 122.592 122.042 0.550 RESID 3 (K): HA 4.629 4.629 4.669 -0.040 RESID 3 (K): H 8.479 8.479 8.154 0.325 RESID 4 (P): HA 4.471 4.471 4.507 -0.036 RESID 5 (Q): N 119.721 119.721 117.690 2.031 RESID 5 (Q): HA 4.229 4.229 4.126 0.103 RESID 5 (Q): H 8.457 8.457 8.682 -0.225 RESID 6 (Q): N 121.276 121.276 118.832 2.444 RESID 6 (Q): HA 4.186 4.186 4.032 0.154 RESID 6 (Q): H 8.209 8.209 7.782 0.427 RESID 7 (E): N 119.814 119.814 119.900 -0.086 RESID 7 (E): HA 3.993 3.993 4.145 -0.152 RESID 7 (E): H 8.481 8.481 7.863 0.618 RESID 8 (L): N 122.128 122.128 121.648 0.480 RESID 8 (L): HA 4.000 4.000 3.831 0.169 RESID 8 (L): CB 38.583 38.583 41.148 -2.565 RESID 8 (L): H 7.798 7.798 7.648 0.150 RESID 9 (E): N 119.454 119.454 117.106 2.348 RESID 9 (E): HA 4.079 4.079 3.841 0.238 RESID 9 (E): H 8.033 8.033 7.875 0.158 RESID 10 (E): N 119.338 119.338 119.625 -0.287 RESID 10 (E): HA 4.132 4.132 4.183 -0.051 RESID 10 (E): H 8.157 8.157 7.714 0.443 RESID 11 (C): N 119.277 119.277 120.675 -1.398 RESID 11 (C): HA 4.293 4.293 4.129 0.164 RESID 11 (C): H 7.940 7.940 7.969 -0.029 RESID 12 (Q): N 118.168 118.168 118.610 -0.442 RESID 12 (Q): HA 3.820 3.820 3.874 -0.054 RESID 12 (Q): H 8.591 8.591 8.630 -0.039 RESID 13 (N): N 118.601 118.601 118.364 0.237 RESID 13 (N): HA 4.457 4.457 4.428 0.029 RESID 13 (N): H 8.495 8.495 7.943 0.552 RESID 14 (V): N 120.512 120.512 119.517 0.995 RESID 14 (V): HA 3.682 3.682 3.807 -0.125 RESID 14 (V): H 7.939 7.939 7.823 0.116 RESID 15 (C): N 116.357 116.357 119.842 -3.485 RESID 15 (C): HA 4.498 4.498 4.175 0.323 RESID 15 (C): H 7.624 7.624 7.890 -0.266 RESID 16 (R): N 115.085 115.085 117.089 -2.004 RESID 16 (R): HA 4.284 4.284 4.145 0.139 RESID 16 (R): H 7.631 7.631 7.910 -0.279 RESID 17 (M): N 117.779 117.779 116.918 0.861 RESID 17 (M): HA 4.498 4.498 4.493 0.005 RESID 17 (M): H 7.666 7.666 7.546 0.120 RESID 18 (K): N 119.805 119.805 120.223 -0.418 RESID 18 (K): HA 3.939 3.939 4.418 -0.479 RESID 18 (K): CB 29.398 29.398 31.998 -2.600 RESID 18 (K): H 7.140 7.140 7.642 -0.502 RESID 19 (R): HA 4.333 4.333 4.458 -0.125 RESID 20 (W): N 120.626 120.626 121.418 -0.792 RESID 20 (W): HA 5.134 5.134 4.564 0.570 RESID 20 (W): CA 51.215 51.215 57.985 -6.770 RESID 20 (W): H 7.631 7.631 7.842 -0.211 RESID 21 (S): N 115.180 115.180 110.075 5.105 RESID 21 (S): HA 4.584 4.584 4.610 -0.026 RESID 21 (S): H 8.387 8.387 7.550 0.838 RESID 22 (T): N 116.947 116.947 118.057 -1.110 RESID 22 (T): HA 3.836 3.836 4.062 -0.226 RESID 22 (T): CB 65.952 65.952 68.848 -2.896 RESID 22 (T): H 8.723 8.723 8.771 -0.048 RESID 23 (E): N 120.452 120.452 121.062 -0.610 RESID 23 (E): HA 4.121 4.121 4.069 0.052 RESID 23 (E): H 8.558 8.558 8.732 -0.174 RESID 24 (M): N 119.365 119.365 118.000 1.365 RESID 24 (M): HA 4.027 4.027 4.233 -0.206 RESID 24 (M): H 7.472 7.472 7.579 -0.107 RESID 25 (V): N 122.660 122.660 121.560 1.100 RESID 25 (V): HA 3.603 3.603 3.621 -0.018 RESID 25 (V): H 8.353 8.353 8.058 0.295 RESID 26 (H): N 117.842 117.842 118.366 -0.524 RESID 26 (H): HA 4.755 4.755 4.157 0.598 RESID 26 (H): H 8.292 8.292 8.048 0.244 RESID 27 (R): N 119.552 119.552 119.466 0.086 RESID 27 (R): HA 4.017 4.017 4.056 -0.039 RESID 27 (R): H 8.040 8.040 8.005 0.035 RESID 28 (C): N 120.884 120.884 119.509 1.375 RESID 28 (C): HA 4.338 4.338 4.053 0.285 RESID 28 (C): H 7.987 7.987 8.332 -0.345 RESID 29 (E): N 122.292 122.292 120.056 2.236 RESID 29 (E): HA 3.737 3.737 3.822 -0.085 RESID 29 (E): H 9.094 9.094 8.234 0.860 RESID 30 (K): N 120.478 120.478 117.549 2.929 RESID 30 (K): HA 4.194 4.194 4.249 -0.055 RESID 30 (K): H 8.185 8.185 7.872 0.313 RESID 31 (K): N 121.389 121.389 120.450 0.939 RESID 31 (K): HA 4.223 4.223 4.127 0.096 RESID 31 (K): H 7.985 7.985 7.843 0.142 RESID 32 (C): N 117.506 117.506 116.725 0.781 RESID 32 (C): HA 4.487 4.487 4.313 0.174 RESID 32 (C): H 8.098 8.098 8.221 -0.123 RESID 33 (E): N 119.475 119.475 120.853 -1.378 RESID 33 (E): HA 4.065 4.065 3.999 0.066 RESID 33 (E): H 7.753 7.753 8.141 -0.388 RESID 34 (E): N 118.873 118.873 118.179 0.694 RESID 34 (E): HA 4.111 4.111 4.191 -0.080 RESID 34 (E): H 8.072 8.072 7.879 0.193 RESID 35 (K): N 118.244 118.244 117.886 0.358 RESID 35 (K): HA 4.070 4.070 4.233 -0.163 RESID 35 (K): H 7.732 7.732 8.113 -0.381 RESID 36 (F): N 117.068 117.068 118.712 -1.644 RESID 36 (F): HA 4.659 4.659 4.365 0.294 RESID 36 (F): CB 37.362 37.362 39.978 -2.616 RESID 36 (F): H 7.710 7.710 7.421 0.289 RESID 37 (E): N 120.796 120.796 118.401 2.395 RESID 37 (E): HA 4.248 4.248 4.428 -0.180 RESID 37 (E): H 8.125 8.125 7.768 0.357 RESID 38 (R): N 120.517 120.517 125.075 -4.558 RESID 38 (R): HA 4.358 4.358 4.142 0.216 RESID 38 (R): H 8.158 8.158 8.627 -0.469 RESID 39 (Q): N 120.472 120.472 119.293 1.179 RESID 39 (Q): HA 4.357 4.357 4.398 -0.041 RESID 39 (Q): H 8.208 8.208 7.842 0.366 RESID 40 (Q): N 121.629 121.629 120.175 1.454 RESID 40 (Q): HA 4.358 4.358 4.269 0.089 RESID 40 (Q): H 8.268 8.268 8.344 -0.076 N HA C CA CB H RESID 3 (K): 0.550 -0.040 ----- ----- ----- 0.325 RESID 4 (P): ----- -0.036 ----- ----- ----- ----- RESID 5 (Q): 2.031 0.103 ----- ----- ----- -0.225 RESID 6 (Q): 2.444 0.154 ----- ----- ----- 0.427 RESID 7 (E): -0.086 -0.152 ----- ----- ----- 0.618 RESID 8 (L): 0.480 0.169 ----- ----- -2.565 0.150 RESID 9 (E): 2.348 0.238 ----- ----- ----- 0.158 RESID 10 (E): -0.287 -0.051 ----- ----- ----- 0.443 RESID 11 (C): -1.398 0.164 ----- ----- ----- -0.029 RESID 12 (Q): -0.442 -0.054 ----- ----- ----- -0.039 RESID 13 (N): 0.237 0.029 ----- ----- ----- 0.552 RESID 14 (V): 0.995 -0.125 ----- ----- ----- 0.116 RESID 15 (C): -3.485 0.323 ----- ----- ----- -0.266 RESID 16 (R): -2.004 0.139 ----- ----- ----- -0.279 RESID 17 (M): 0.861 0.005 ----- ----- ----- 0.120 RESID 18 (K): -0.418 -0.479 ----- ----- -2.600 -0.502 RESID 19 (R): ----- -0.125 ----- ----- ----- ----- RESID 20 (W): -0.792 0.570 ----- -6.770 ----- -0.211 RESID 21 (S): 5.105 -0.026 ----- ----- ----- 0.838 RESID 22 (T): -1.110 -0.226 ----- ----- -2.896 -0.048 RESID 23 (E): -0.610 0.052 ----- ----- ----- -0.174 RESID 24 (M): 1.365 -0.206 ----- ----- ----- -0.107 RESID 25 (V): 1.100 -0.018 ----- ----- ----- 0.295 RESID 26 (H): -0.524 0.598 ----- ----- ----- 0.244 RESID 27 (R): 0.086 -0.039 ----- ----- ----- 0.035 RESID 28 (C): 1.375 0.285 ----- ----- ----- -0.345 RESID 29 (E): 2.236 -0.085 ----- ----- ----- 0.860 RESID 30 (K): 2.929 -0.055 ----- ----- ----- 0.313 RESID 31 (K): 0.939 0.096 ----- ----- ----- 0.142 RESID 32 (C): 0.781 0.174 ----- ----- ----- -0.123 RESID 33 (E): -1.378 0.066 ----- ----- ----- -0.388 RESID 34 (E): 0.694 -0.080 ----- ----- ----- 0.193 RESID 35 (K): 0.358 -0.163 ----- ----- ----- -0.381 RESID 36 (F): -1.644 0.294 ----- ----- -2.616 0.289 RESID 37 (E): 2.395 -0.180 ----- ----- ----- 0.357 RESID 38 (R): -4.558 0.216 ----- ----- ----- -0.469 RESID 39 (Q): 1.179 -0.041 ----- ----- ----- 0.366 RESID 40 (Q): 1.454 0.089 ----- ----- ----- -0.076 DATA CS_STAT_INFO N RMS: 1.828 ppm Count: 36 Average Difference: -0.367 +/- 1.817 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 39 Average Difference: -0.031 +/- 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: 6.770 ppm Count: 1 Average Difference: 6.770 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.673 ppm Count: 4 Average Difference: 2.669 +/- 0.153 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 36 Average Difference: -0.088 +/- 0.349 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.495 -0.065 RESID 3 (K): N 122.592 122.592 124.224 -1.632 RESID 3 (K): HA 4.629 4.629 4.213 0.416 RESID 3 (K): H 8.479 8.479 8.689 -0.210 RESID 4 (P): HA 4.471 4.471 4.559 -0.088 RESID 5 (Q): N 119.721 119.721 122.743 -3.022 RESID 5 (Q): HA 4.229 4.229 3.826 0.403 RESID 5 (Q): H 8.457 8.457 8.266 0.191 RESID 6 (Q): N 121.276 121.276 119.161 2.115 RESID 6 (Q): HA 4.186 4.186 3.989 0.197 RESID 6 (Q): H 8.209 8.209 8.546 -0.337 RESID 7 (E): N 119.814 119.814 119.564 0.250 RESID 7 (E): HA 3.993 3.993 4.193 -0.200 RESID 7 (E): H 8.481 8.481 7.777 0.704 RESID 8 (L): N 122.128 122.128 121.912 0.216 RESID 8 (L): HA 4.000 4.000 3.865 0.135 RESID 8 (L): CB 38.583 38.583 41.187 -2.604 RESID 8 (L): H 7.798 7.798 7.444 0.354 RESID 9 (E): N 119.454 119.454 117.204 2.250 RESID 9 (E): HA 4.079 4.079 3.768 0.311 RESID 9 (E): H 8.033 8.033 7.930 0.103 RESID 10 (E): N 119.338 119.338 120.001 -0.663 RESID 10 (E): HA 4.132 4.132 4.130 0.002 RESID 10 (E): H 8.157 8.157 7.739 0.418 RESID 11 (C): N 119.277 119.277 120.425 -1.148 RESID 11 (C): HA 4.293 4.293 4.088 0.205 RESID 11 (C): H 7.940 7.940 7.982 -0.042 RESID 12 (Q): N 118.168 118.168 118.502 -0.334 RESID 12 (Q): HA 3.820 3.820 3.914 -0.094 RESID 12 (Q): H 8.591 8.591 8.552 0.039 RESID 13 (N): N 118.601 118.601 118.067 0.534 RESID 13 (N): HA 4.457 4.457 4.450 0.007 RESID 13 (N): H 8.495 8.495 7.911 0.584 RESID 14 (V): N 120.512 120.512 119.604 0.908 RESID 14 (V): HA 3.682 3.682 3.737 -0.055 RESID 14 (V): H 7.939 7.939 7.726 0.213 RESID 15 (C): N 116.357 116.357 119.818 -3.461 RESID 15 (C): HA 4.498 4.498 4.149 0.349 RESID 15 (C): H 7.624 7.624 7.924 -0.300 RESID 16 (R): N 115.085 115.085 117.444 -2.359 RESID 16 (R): HA 4.284 4.284 4.130 0.154 RESID 16 (R): H 7.631 7.631 7.950 -0.319 RESID 17 (M): N 117.779 117.779 116.506 1.273 RESID 17 (M): HA 4.498 4.498 4.440 0.058 RESID 17 (M): H 7.666 7.666 7.451 0.215 RESID 18 (K): N 119.805 119.805 120.225 -0.420 RESID 18 (K): HA 3.939 3.939 4.324 -0.385 RESID 18 (K): CB 29.398 29.398 31.580 -2.182 RESID 18 (K): H 7.140 7.140 7.645 -0.505 RESID 19 (R): HA 4.333 4.333 4.469 -0.136 RESID 20 (W): N 120.626 120.626 121.938 -1.312 RESID 20 (W): HA 5.134 5.134 4.619 0.515 RESID 20 (W): CA 51.215 51.215 58.201 -6.986 RESID 20 (W): H 7.631 7.631 8.075 -0.444 RESID 21 (S): N 115.180 115.180 110.277 4.903 RESID 21 (S): HA 4.584 4.584 4.640 -0.056 RESID 21 (S): H 8.387 8.387 7.563 0.824 RESID 22 (T): N 116.947 116.947 117.074 -0.127 RESID 22 (T): HA 3.836 3.836 3.949 -0.113 RESID 22 (T): CB 65.952 65.952 68.734 -2.782 RESID 22 (T): H 8.723 8.723 8.791 -0.068 RESID 23 (E): N 120.452 120.452 120.217 0.235 RESID 23 (E): HA 4.121 4.121 4.030 0.091 RESID 23 (E): H 8.558 8.558 8.635 -0.077 RESID 24 (M): N 119.365 119.365 118.768 0.597 RESID 24 (M): HA 4.027 4.027 4.233 -0.206 RESID 24 (M): H 7.472 7.472 7.537 -0.065 RESID 25 (V): N 122.660 122.660 120.549 2.111 RESID 25 (V): HA 3.603 3.603 3.647 -0.044 RESID 25 (V): H 8.353 8.353 8.414 -0.061 RESID 26 (H): N 117.842 117.842 119.897 -2.055 RESID 26 (H): HA 4.755 4.755 4.203 0.552 RESID 26 (H): H 8.292 8.292 8.620 -0.328 RESID 27 (R): N 119.552 119.552 119.222 0.330 RESID 27 (R): HA 4.017 4.017 3.967 0.050 RESID 27 (R): H 8.040 8.040 8.399 -0.359 RESID 28 (C): N 120.884 120.884 119.215 1.669 RESID 28 (C): HA 4.338 4.338 4.061 0.277 RESID 28 (C): H 7.987 7.987 8.224 -0.237 RESID 29 (E): N 122.292 122.292 120.551 1.741 RESID 29 (E): HA 3.737 3.737 3.837 -0.100 RESID 29 (E): H 9.094 9.094 8.169 0.925 RESID 30 (K): N 120.478 120.478 118.480 1.998 RESID 30 (K): HA 4.194 4.194 3.909 0.285 RESID 30 (K): H 8.185 8.185 7.859 0.326 RESID 31 (K): N 121.389 121.389 120.094 1.295 RESID 31 (K): HA 4.223 4.223 4.042 0.181 RESID 31 (K): H 7.985 7.985 7.734 0.251 RESID 32 (C): N 117.506 117.506 116.364 1.142 RESID 32 (C): HA 4.487 4.487 4.335 0.152 RESID 32 (C): H 8.098 8.098 8.269 -0.171 RESID 33 (E): N 119.475 119.475 119.813 -0.338 RESID 33 (E): HA 4.065 4.065 4.102 -0.037 RESID 33 (E): H 7.753 7.753 7.884 -0.131 RESID 34 (E): N 118.873 118.873 119.720 -0.847 RESID 34 (E): HA 4.111 4.111 4.056 0.055 RESID 34 (E): H 8.072 8.072 8.407 -0.335 RESID 35 (K): N 118.244 118.244 118.051 0.193 RESID 35 (K): HA 4.070 4.070 4.111 -0.041 RESID 35 (K): H 7.732 7.732 8.324 -0.592 RESID 36 (F): N 117.068 117.068 117.034 0.034 RESID 36 (F): HA 4.659 4.659 4.334 0.325 RESID 36 (F): CB 37.362 37.362 39.801 -2.439 RESID 36 (F): H 7.710 7.710 7.293 0.417 RESID 37 (E): N 120.796 120.796 118.560 2.236 RESID 37 (E): HA 4.248 4.248 4.145 0.103 RESID 37 (E): H 8.125 8.125 7.587 0.538 RESID 38 (R): N 120.517 120.517 116.895 3.622 RESID 38 (R): HA 4.358 4.358 4.016 0.342 RESID 38 (R): H 8.158 8.158 8.844 -0.686 RESID 39 (Q): N 120.472 120.472 117.336 3.136 RESID 39 (Q): HA 4.357 4.357 4.063 0.294 RESID 39 (Q): H 8.208 8.208 8.466 -0.258 RESID 40 (Q): N 121.629 121.629 118.997 2.632 RESID 40 (Q): HA 4.358 4.358 4.272 0.086 RESID 40 (Q): H 8.268 8.268 8.210 0.058 N HA C CA CB H RESID 3 (K): -1.632 0.416 ----- ----- ----- -0.210 RESID 4 (P): ----- -0.088 ----- ----- ----- ----- RESID 5 (Q): -3.022 0.403 ----- ----- ----- 0.191 RESID 6 (Q): 2.115 0.197 ----- ----- ----- -0.337 RESID 7 (E): 0.250 -0.200 ----- ----- ----- 0.704 RESID 8 (L): 0.216 0.135 ----- ----- -2.604 0.354 RESID 9 (E): 2.250 0.311 ----- ----- ----- 0.103 RESID 10 (E): -0.663 0.002 ----- ----- ----- 0.418 RESID 11 (C): -1.148 0.205 ----- ----- ----- -0.042 RESID 12 (Q): -0.334 -0.094 ----- ----- ----- 0.039 RESID 13 (N): 0.534 0.007 ----- ----- ----- 0.584 RESID 14 (V): 0.908 -0.055 ----- ----- ----- 0.213 RESID 15 (C): -3.461 0.349 ----- ----- ----- -0.300 RESID 16 (R): -2.359 0.154 ----- ----- ----- -0.319 RESID 17 (M): 1.273 0.058 ----- ----- ----- 0.215 RESID 18 (K): -0.420 -0.385 ----- ----- -2.182 -0.505 RESID 19 (R): ----- -0.136 ----- ----- ----- ----- RESID 20 (W): -1.312 0.515 ----- -6.986 ----- -0.444 RESID 21 (S): 4.903 -0.056 ----- ----- ----- 0.824 RESID 22 (T): -0.127 -0.113 ----- ----- -2.782 -0.068 RESID 23 (E): 0.235 0.091 ----- ----- ----- -0.077 RESID 24 (M): 0.597 -0.206 ----- ----- ----- -0.065 RESID 25 (V): 2.111 -0.044 ----- ----- ----- -0.061 RESID 26 (H): -2.055 0.552 ----- ----- ----- -0.328 RESID 27 (R): 0.330 0.050 ----- ----- ----- -0.359 RESID 28 (C): 1.669 0.277 ----- ----- ----- -0.237 RESID 29 (E): 1.741 -0.100 ----- ----- ----- 0.925 RESID 30 (K): 1.998 0.285 ----- ----- ----- 0.326 RESID 31 (K): 1.295 0.181 ----- ----- ----- 0.251 RESID 32 (C): 1.142 0.152 ----- ----- ----- -0.171 RESID 33 (E): -0.338 -0.037 ----- ----- ----- -0.131 RESID 34 (E): -0.847 0.055 ----- ----- ----- -0.335 RESID 35 (K): 0.193 -0.041 ----- ----- ----- -0.592 RESID 36 (F): 0.034 0.325 ----- ----- -2.439 0.417 RESID 37 (E): 2.236 0.103 ----- ----- ----- 0.538 RESID 38 (R): 3.622 0.342 ----- ----- ----- -0.686 RESID 39 (Q): 3.136 0.294 ----- ----- ----- -0.258 RESID 40 (Q): 2.632 0.086 ----- ----- ----- 0.058 DATA CS_STAT_INFO N RMS: 1.880 ppm Count: 36 Average Difference: -0.492 +/- 1.841 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 39 Average Difference: -0.101 +/- 0.212 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: 6.986 ppm Count: 1 Average Difference: 6.986 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.512 ppm Count: 4 Average Difference: 2.502 +/- 0.255 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 36 Average Difference: -0.018 +/- 0.400 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.333 0.097 RESID 3 (K): N 122.592 122.592 116.880 5.712 RESID 3 (K): HA 4.629 4.629 4.619 0.010 RESID 3 (K): H 8.479 8.479 7.891 0.588 RESID 4 (P): HA 4.471 4.471 4.411 0.060 RESID 5 (Q): N 119.721 119.721 117.228 2.493 RESID 5 (Q): HA 4.229 4.229 4.537 -0.308 RESID 5 (Q): H 8.457 8.457 8.544 -0.087 RESID 6 (Q): N 121.276 121.276 119.646 1.630 RESID 6 (Q): HA 4.186 4.186 4.418 -0.232 RESID 6 (Q): H 8.209 8.209 7.747 0.462 RESID 7 (E): N 119.814 119.814 119.900 -0.086 RESID 7 (E): HA 3.993 3.993 4.160 -0.167 RESID 7 (E): H 8.481 8.481 8.374 0.107 RESID 8 (L): N 122.128 122.128 120.153 1.975 RESID 8 (L): HA 4.000 4.000 3.967 0.033 RESID 8 (L): CB 38.583 38.583 41.218 -2.635 RESID 8 (L): H 7.798 7.798 8.074 -0.276 RESID 9 (E): N 119.454 119.454 119.115 0.339 RESID 9 (E): HA 4.079 4.079 3.825 0.254 RESID 9 (E): H 8.033 8.033 7.862 0.171 RESID 10 (E): N 119.338 119.338 117.991 1.347 RESID 10 (E): HA 4.132 4.132 4.028 0.104 RESID 10 (E): H 8.157 8.157 7.836 0.321 RESID 11 (C): N 119.277 119.277 120.823 -1.546 RESID 11 (C): HA 4.293 4.293 4.070 0.223 RESID 11 (C): H 7.940 7.940 7.910 0.030 RESID 12 (Q): N 118.168 118.168 118.628 -0.460 RESID 12 (Q): HA 3.820 3.820 3.941 -0.121 RESID 12 (Q): H 8.591 8.591 8.486 0.105 RESID 13 (N): N 118.601 118.601 118.240 0.361 RESID 13 (N): HA 4.457 4.457 4.465 -0.008 RESID 13 (N): H 8.495 8.495 8.625 -0.130 RESID 14 (V): N 120.512 120.512 119.807 0.705 RESID 14 (V): HA 3.682 3.682 3.835 -0.153 RESID 14 (V): H 7.939 7.939 8.050 -0.111 RESID 15 (C): N 116.357 116.357 119.767 -3.410 RESID 15 (C): HA 4.498 4.498 4.223 0.275 RESID 15 (C): H 7.624 7.624 7.931 -0.307 RESID 16 (R): N 115.085 115.085 116.922 -1.837 RESID 16 (R): HA 4.284 4.284 4.205 0.079 RESID 16 (R): H 7.631 7.631 8.035 -0.404 RESID 17 (M): N 117.779 117.779 117.296 0.483 RESID 17 (M): HA 4.498 4.498 4.510 -0.012 RESID 17 (M): H 7.666 7.666 7.527 0.139 RESID 18 (K): N 119.805 119.805 120.379 -0.574 RESID 18 (K): HA 3.939 3.939 4.395 -0.456 RESID 18 (K): CB 29.398 29.398 32.106 -2.708 RESID 18 (K): H 7.140 7.140 7.385 -0.245 RESID 19 (R): HA 4.333 4.333 4.465 -0.132 RESID 20 (W): N 120.626 120.626 121.800 -1.174 RESID 20 (W): HA 5.134 5.134 4.578 0.556 RESID 20 (W): CA 51.215 51.215 58.087 -6.872 RESID 20 (W): H 7.631 7.631 7.817 -0.186 RESID 21 (S): N 115.180 115.180 110.461 4.719 RESID 21 (S): HA 4.584 4.584 4.603 -0.019 RESID 21 (S): H 8.387 8.387 7.526 0.861 RESID 22 (T): N 116.947 116.947 116.731 0.216 RESID 22 (T): HA 3.836 3.836 3.951 -0.115 RESID 22 (T): CB 65.952 65.952 68.811 -2.858 RESID 22 (T): H 8.723 8.723 8.797 -0.074 RESID 23 (E): N 120.452 120.452 119.801 0.651 RESID 23 (E): HA 4.121 4.121 4.090 0.031 RESID 23 (E): H 8.558 8.558 8.696 -0.138 RESID 24 (M): N 119.365 119.365 118.764 0.601 RESID 24 (M): HA 4.027 4.027 4.234 -0.207 RESID 24 (M): H 7.472 7.472 7.515 -0.043 RESID 25 (V): N 122.660 122.660 121.375 1.285 RESID 25 (V): HA 3.603 3.603 3.554 0.049 RESID 25 (V): H 8.353 8.353 8.089 0.264 RESID 26 (H): N 117.842 117.842 119.227 -1.385 RESID 26 (H): HA 4.755 4.755 4.179 0.576 RESID 26 (H): H 8.292 8.292 8.106 0.186 RESID 27 (R): N 119.552 119.552 118.591 0.961 RESID 27 (R): HA 4.017 4.017 3.997 0.020 RESID 27 (R): H 8.040 8.040 8.006 0.034 RESID 28 (C): N 120.884 120.884 120.223 0.661 RESID 28 (C): HA 4.338 4.338 4.056 0.282 RESID 28 (C): H 7.987 7.987 8.507 -0.520 RESID 29 (E): N 122.292 122.292 120.297 1.995 RESID 29 (E): HA 3.737 3.737 4.078 -0.341 RESID 29 (E): H 9.094 9.094 8.341 0.753 RESID 30 (K): N 120.478 120.478 118.555 1.923 RESID 30 (K): HA 4.194 4.194 3.935 0.259 RESID 30 (K): H 8.185 8.185 7.798 0.387 RESID 31 (K): N 121.389 121.389 120.455 0.934 RESID 31 (K): HA 4.223 4.223 4.086 0.137 RESID 31 (K): H 7.985 7.985 7.703 0.282 RESID 32 (C): N 117.506 117.506 116.952 0.554 RESID 32 (C): HA 4.487 4.487 4.330 0.157 RESID 32 (C): H 8.098 8.098 8.189 -0.091 RESID 33 (E): N 119.475 119.475 119.256 0.219 RESID 33 (E): HA 4.065 4.065 4.109 -0.044 RESID 33 (E): H 7.753 7.753 8.013 -0.260 RESID 34 (E): N 118.873 118.873 119.706 -0.833 RESID 34 (E): HA 4.111 4.111 4.047 0.064 RESID 34 (E): H 8.072 8.072 8.320 -0.248 RESID 35 (K): N 118.244 118.244 117.608 0.636 RESID 35 (K): HA 4.070 4.070 4.129 -0.059 RESID 35 (K): H 7.732 7.732 8.333 -0.601 RESID 36 (F): N 117.068 117.068 118.021 -0.953 RESID 36 (F): HA 4.659 4.659 4.269 0.390 RESID 36 (F): CB 37.362 37.362 39.977 -2.615 RESID 36 (F): H 7.710 7.710 7.362 0.348 RESID 37 (E): N 120.796 120.796 118.761 2.035 RESID 37 (E): HA 4.248 4.248 4.259 -0.011 RESID 37 (E): H 8.125 8.125 7.656 0.469 RESID 38 (R): N 120.517 120.517 126.311 -5.794 RESID 38 (R): HA 4.358 4.358 4.132 0.226 RESID 38 (R): H 8.158 8.158 8.518 -0.360 RESID 39 (Q): N 120.472 120.472 120.190 0.282 RESID 39 (Q): HA 4.357 4.357 4.150 0.207 RESID 39 (Q): H 8.208 8.208 8.099 0.109 RESID 40 (Q): N 121.629 121.629 121.792 -0.163 RESID 40 (Q): HA 4.358 4.358 4.343 0.015 RESID 40 (Q): H 8.268 8.268 8.265 0.003 N HA C CA CB H RESID 3 (K): 5.712 0.010 ----- ----- ----- 0.588 RESID 4 (P): ----- 0.060 ----- ----- ----- ----- RESID 5 (Q): 2.493 -0.308 ----- ----- ----- -0.087 RESID 6 (Q): 1.630 -0.232 ----- ----- ----- 0.462 RESID 7 (E): -0.086 -0.167 ----- ----- ----- 0.107 RESID 8 (L): 1.975 0.033 ----- ----- -2.635 -0.276 RESID 9 (E): 0.339 0.254 ----- ----- ----- 0.171 RESID 10 (E): 1.347 0.104 ----- ----- ----- 0.321 RESID 11 (C): -1.546 0.223 ----- ----- ----- 0.030 RESID 12 (Q): -0.460 -0.121 ----- ----- ----- 0.105 RESID 13 (N): 0.361 -0.008 ----- ----- ----- -0.130 RESID 14 (V): 0.705 -0.153 ----- ----- ----- -0.111 RESID 15 (C): -3.410 0.275 ----- ----- ----- -0.307 RESID 16 (R): -1.837 0.079 ----- ----- ----- -0.404 RESID 17 (M): 0.483 -0.012 ----- ----- ----- 0.139 RESID 18 (K): -0.574 -0.456 ----- ----- -2.708 -0.245 RESID 19 (R): ----- -0.132 ----- ----- ----- ----- RESID 20 (W): -1.174 0.556 ----- -6.872 ----- -0.186 RESID 21 (S): 4.719 -0.019 ----- ----- ----- 0.861 RESID 22 (T): 0.216 -0.115 ----- ----- -2.858 -0.074 RESID 23 (E): 0.651 0.031 ----- ----- ----- -0.138 RESID 24 (M): 0.601 -0.207 ----- ----- ----- -0.043 RESID 25 (V): 1.285 0.049 ----- ----- ----- 0.264 RESID 26 (H): -1.385 0.576 ----- ----- ----- 0.186 RESID 27 (R): 0.961 0.020 ----- ----- ----- 0.034 RESID 28 (C): 0.661 0.282 ----- ----- ----- -0.520 RESID 29 (E): 1.995 -0.341 ----- ----- ----- 0.753 RESID 30 (K): 1.923 0.259 ----- ----- ----- 0.387 RESID 31 (K): 0.934 0.137 ----- ----- ----- 0.282 RESID 32 (C): 0.554 0.157 ----- ----- ----- -0.091 RESID 33 (E): 0.219 -0.044 ----- ----- ----- -0.260 RESID 34 (E): -0.833 0.064 ----- ----- ----- -0.248 RESID 35 (K): 0.636 -0.059 ----- ----- ----- -0.601 RESID 36 (F): -0.953 0.390 ----- ----- -2.615 0.348 RESID 37 (E): 2.035 -0.011 ----- ----- ----- 0.469 RESID 38 (R): -5.794 0.226 ----- ----- ----- -0.360 RESID 39 (Q): 0.282 0.207 ----- ----- ----- 0.109 RESID 40 (Q): -0.163 0.015 ----- ----- ----- 0.003 DATA CS_STAT_INFO N RMS: 2.002 ppm Count: 36 Average Difference: -0.403 +/- 1.989 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 39 Average Difference: -0.044 +/- 0.221 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: 6.873 ppm Count: 1 Average Difference: 6.873 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.706 ppm Count: 4 Average Difference: 2.704 +/- 0.110 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 36 Average Difference: -0.043 +/- 0.340 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.235 0.195 RESID 3 (K): N 122.592 122.592 116.852 5.740 RESID 3 (K): HA 4.629 4.629 4.707 -0.078 RESID 3 (K): H 8.479 8.479 8.056 0.423 RESID 4 (P): HA 4.471 4.471 4.454 0.017 RESID 5 (Q): N 119.721 119.721 117.382 2.339 RESID 5 (Q): HA 4.229 4.229 4.390 -0.161 RESID 5 (Q): H 8.457 8.457 8.570 -0.113 RESID 6 (Q): N 121.276 121.276 120.623 0.653 RESID 6 (Q): HA 4.186 4.186 4.332 -0.146 RESID 6 (Q): H 8.209 8.209 7.739 0.470 RESID 7 (E): N 119.814 119.814 119.684 0.130 RESID 7 (E): HA 3.993 3.993 4.202 -0.209 RESID 7 (E): H 8.481 8.481 8.109 0.372 RESID 8 (L): N 122.128 122.128 120.578 1.550 RESID 8 (L): HA 4.000 4.000 3.822 0.178 RESID 8 (L): CB 38.583 38.583 41.078 -2.495 RESID 8 (L): H 7.798 7.798 7.850 -0.052 RESID 9 (E): N 119.454 119.454 118.041 1.413 RESID 9 (E): HA 4.079 4.079 3.803 0.276 RESID 9 (E): H 8.033 8.033 7.808 0.225 RESID 10 (E): N 119.338 119.338 119.533 -0.195 RESID 10 (E): HA 4.132 4.132 4.165 -0.033 RESID 10 (E): H 8.157 8.157 7.757 0.400 RESID 11 (C): N 119.277 119.277 120.688 -1.411 RESID 11 (C): HA 4.293 4.293 4.118 0.175 RESID 11 (C): H 7.940 7.940 7.907 0.033 RESID 12 (Q): N 118.168 118.168 118.563 -0.395 RESID 12 (Q): HA 3.820 3.820 3.944 -0.124 RESID 12 (Q): H 8.591 8.591 8.426 0.165 RESID 13 (N): N 118.601 118.601 118.384 0.217 RESID 13 (N): HA 4.457 4.457 4.439 0.018 RESID 13 (N): H 8.495 8.495 7.845 0.650 RESID 14 (V): N 120.512 120.512 119.339 1.173 RESID 14 (V): HA 3.682 3.682 3.732 -0.050 RESID 14 (V): H 7.939 7.939 8.124 -0.185 RESID 15 (C): N 116.357 116.357 118.885 -2.528 RESID 15 (C): HA 4.498 4.498 4.263 0.235 RESID 15 (C): H 7.624 7.624 7.846 -0.222 RESID 16 (R): N 115.085 115.085 117.651 -2.566 RESID 16 (R): HA 4.284 4.284 4.186 0.098 RESID 16 (R): H 7.631 7.631 7.918 -0.287 RESID 17 (M): N 117.779 117.779 116.842 0.937 RESID 17 (M): HA 4.498 4.498 4.472 0.026 RESID 17 (M): H 7.666 7.666 7.304 0.362 RESID 18 (K): N 119.805 119.805 120.218 -0.413 RESID 18 (K): HA 3.939 3.939 4.388 -0.449 RESID 18 (K): CB 29.398 29.398 33.007 -3.609 RESID 18 (K): H 7.140 7.140 7.575 -0.435 RESID 19 (R): HA 4.333 4.333 4.442 -0.109 RESID 20 (W): N 120.626 120.626 120.151 0.475 RESID 20 (W): HA 5.134 5.134 4.855 0.279 RESID 20 (W): CA 51.215 51.215 55.693 -4.478 RESID 20 (W): H 7.631 7.631 7.608 0.023 RESID 21 (S): N 115.180 115.180 115.899 -0.719 RESID 21 (S): HA 4.584 4.584 4.431 0.153 RESID 21 (S): H 8.387 8.387 8.519 -0.132 RESID 22 (T): N 116.947 116.947 116.417 0.530 RESID 22 (T): HA 3.836 3.836 3.928 -0.092 RESID 22 (T): CB 65.952 65.952 68.612 -2.660 RESID 22 (T): H 8.723 8.723 8.771 -0.048 RESID 23 (E): N 120.452 120.452 119.949 0.503 RESID 23 (E): HA 4.121 4.121 4.027 0.094 RESID 23 (E): H 8.558 8.558 8.592 -0.034 RESID 24 (M): N 119.365 119.365 118.697 0.668 RESID 24 (M): HA 4.027 4.027 4.178 -0.151 RESID 24 (M): H 7.472 7.472 7.484 -0.012 RESID 25 (V): N 122.660 122.660 120.689 1.971 RESID 25 (V): HA 3.603 3.603 3.669 -0.066 RESID 25 (V): H 8.353 8.353 7.968 0.385 RESID 26 (H): N 117.842 117.842 118.057 -0.215 RESID 26 (H): HA 4.755 4.755 4.200 0.555 RESID 26 (H): H 8.292 8.292 8.272 0.020 RESID 27 (R): N 119.552 119.552 118.954 0.598 RESID 27 (R): HA 4.017 4.017 3.951 0.066 RESID 27 (R): H 8.040 8.040 8.205 -0.165 RESID 28 (C): N 120.884 120.884 120.104 0.780 RESID 28 (C): HA 4.338 4.338 4.052 0.286 RESID 28 (C): H 7.987 7.987 8.541 -0.554 RESID 29 (E): N 122.292 122.292 119.856 2.436 RESID 29 (E): HA 3.737 3.737 4.179 -0.442 RESID 29 (E): H 9.094 9.094 8.172 0.922 RESID 30 (K): N 120.478 120.478 119.645 0.833 RESID 30 (K): HA 4.194 4.194 3.916 0.278 RESID 30 (K): H 8.185 8.185 7.789 0.396 RESID 31 (K): N 121.389 121.389 118.007 3.382 RESID 31 (K): HA 4.223 4.223 4.148 0.075 RESID 31 (K): H 7.985 7.985 7.994 -0.009 RESID 32 (C): N 117.506 117.506 117.089 0.417 RESID 32 (C): HA 4.487 4.487 4.309 0.178 RESID 32 (C): H 8.098 8.098 7.970 0.128 RESID 33 (E): N 119.475 119.475 118.926 0.549 RESID 33 (E): HA 4.065 4.065 4.160 -0.095 RESID 33 (E): H 7.753 7.753 7.834 -0.081 RESID 34 (E): N 118.873 118.873 120.411 -1.538 RESID 34 (E): HA 4.111 4.111 4.080 0.031 RESID 34 (E): H 8.072 8.072 8.222 -0.150 RESID 35 (K): N 118.244 118.244 118.523 -0.279 RESID 35 (K): HA 4.070 4.070 4.161 -0.091 RESID 35 (K): H 7.732 7.732 8.466 -0.734 RESID 36 (F): N 117.068 117.068 118.058 -0.990 RESID 36 (F): HA 4.659 4.659 4.529 0.130 RESID 36 (F): CB 37.362 37.362 40.867 -3.505 RESID 36 (F): H 7.710 7.710 7.968 -0.258 RESID 37 (E): N 120.796 120.796 120.178 0.618 RESID 37 (E): HA 4.248 4.248 4.184 0.064 RESID 37 (E): H 8.125 8.125 7.633 0.492 RESID 38 (R): N 120.517 120.517 122.811 -2.294 RESID 38 (R): HA 4.358 4.358 4.046 0.312 RESID 38 (R): H 8.158 8.158 8.596 -0.438 RESID 39 (Q): N 120.472 120.472 118.502 1.970 RESID 39 (Q): HA 4.357 4.357 4.539 -0.182 RESID 39 (Q): H 8.208 8.208 7.984 0.224 RESID 40 (Q): N 121.629 121.629 118.492 3.137 RESID 40 (Q): HA 4.358 4.358 4.352 0.006 RESID 40 (Q): H 8.268 8.268 8.237 0.031 N HA C CA CB H RESID 3 (K): 5.740 -0.078 ----- ----- ----- 0.423 RESID 4 (P): ----- 0.017 ----- ----- ----- ----- RESID 5 (Q): 2.339 -0.161 ----- ----- ----- -0.113 RESID 6 (Q): 0.653 -0.146 ----- ----- ----- 0.470 RESID 7 (E): 0.130 -0.209 ----- ----- ----- 0.372 RESID 8 (L): 1.550 0.178 ----- ----- -2.495 -0.052 RESID 9 (E): 1.413 0.276 ----- ----- ----- 0.225 RESID 10 (E): -0.195 -0.033 ----- ----- ----- 0.400 RESID 11 (C): -1.411 0.175 ----- ----- ----- 0.033 RESID 12 (Q): -0.395 -0.124 ----- ----- ----- 0.165 RESID 13 (N): 0.217 0.018 ----- ----- ----- 0.650 RESID 14 (V): 1.173 -0.050 ----- ----- ----- -0.185 RESID 15 (C): -2.528 0.235 ----- ----- ----- -0.222 RESID 16 (R): -2.566 0.098 ----- ----- ----- -0.287 RESID 17 (M): 0.937 0.026 ----- ----- ----- 0.362 RESID 18 (K): -0.413 -0.449 ----- ----- -3.609 -0.435 RESID 19 (R): ----- -0.109 ----- ----- ----- ----- RESID 20 (W): 0.475 0.279 ----- -4.478 ----- 0.023 RESID 21 (S): -0.719 0.153 ----- ----- ----- -0.132 RESID 22 (T): 0.530 -0.092 ----- ----- -2.660 -0.048 RESID 23 (E): 0.503 0.094 ----- ----- ----- -0.034 RESID 24 (M): 0.668 -0.151 ----- ----- ----- -0.012 RESID 25 (V): 1.971 -0.066 ----- ----- ----- 0.385 RESID 26 (H): -0.215 0.555 ----- ----- ----- 0.020 RESID 27 (R): 0.598 0.066 ----- ----- ----- -0.165 RESID 28 (C): 0.780 0.286 ----- ----- ----- -0.554 RESID 29 (E): 2.436 -0.442 ----- ----- ----- 0.922 RESID 30 (K): 0.833 0.278 ----- ----- ----- 0.396 RESID 31 (K): 3.382 0.075 ----- ----- ----- -0.009 RESID 32 (C): 0.417 0.178 ----- ----- ----- 0.128 RESID 33 (E): 0.549 -0.095 ----- ----- ----- -0.081 RESID 34 (E): -1.538 0.031 ----- ----- ----- -0.150 RESID 35 (K): -0.279 -0.091 ----- ----- ----- -0.734 RESID 36 (F): -0.990 0.130 ----- ----- -3.505 -0.258 RESID 37 (E): 0.618 0.064 ----- ----- ----- 0.492 RESID 38 (R): -2.294 0.312 ----- ----- ----- -0.438 RESID 39 (Q): 1.970 -0.182 ----- ----- ----- 0.224 RESID 40 (Q): 3.137 0.006 ----- ----- ----- 0.031 DATA CS_STAT_INFO N RMS: 1.739 ppm Count: 36 Average Difference: -0.541 +/- 1.676 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 39 Average Difference: -0.032 +/- 0.202 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: 4.478 ppm Count: 1 Average Difference: 4.478 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 3.107 ppm Count: 4 Average Difference: 3.067 +/- 0.571 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 36 Average Difference: -0.050 +/- 0.349 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.430 4.430 4.160 0.270 RESID 3 (K): N 122.592 122.592 118.348 4.244 RESID 3 (K): HA 4.629 4.629 4.230 0.399 RESID 3 (K): H 8.479 8.479 8.151 0.328 RESID 4 (P): HA 4.471 4.471 4.340 0.131 RESID 5 (Q): N 119.721 119.721 116.666 3.055 RESID 5 (Q): HA 4.229 4.229 4.432 -0.203 RESID 5 (Q): H 8.457 8.457 8.528 -0.071 RESID 6 (Q): N 121.276 121.276 121.309 -0.033 RESID 6 (Q): HA 4.186 4.186 4.180 0.006 RESID 6 (Q): H 8.209 8.209 7.679 0.530 RESID 7 (E): N 119.814 119.814 120.526 -0.712 RESID 7 (E): HA 3.993 3.993 4.291 -0.298 RESID 7 (E): H 8.481 8.481 8.353 0.128 RESID 8 (L): N 122.128 122.128 119.944 2.184 RESID 8 (L): HA 4.000 4.000 3.892 0.108 RESID 8 (L): CB 38.583 38.583 41.228 -2.645 RESID 8 (L): H 7.798 7.798 8.191 -0.393 RESID 9 (E): N 119.454 119.454 116.678 2.776 RESID 9 (E): HA 4.079 4.079 3.864 0.215 RESID 9 (E): H 8.033 8.033 8.413 -0.380 RESID 10 (E): N 119.338 119.338 119.927 -0.589 RESID 10 (E): HA 4.132 4.132 4.137 -0.005 RESID 10 (E): H 8.157 8.157 7.753 0.404 RESID 11 (C): N 119.277 119.277 120.684 -1.407 RESID 11 (C): HA 4.293 4.293 4.100 0.193 RESID 11 (C): H 7.940 7.940 7.986 -0.046 RESID 12 (Q): N 118.168 118.168 118.790 -0.622 RESID 12 (Q): HA 3.820 3.820 3.898 -0.078 RESID 12 (Q): H 8.591 8.591 8.561 0.030 RESID 13 (N): N 118.601 118.601 118.005 0.596 RESID 13 (N): HA 4.457 4.457 4.433 0.024 RESID 13 (N): H 8.495 8.495 8.043 0.452 RESID 14 (V): N 120.512 120.512 119.487 1.025 RESID 14 (V): HA 3.682 3.682 3.776 -0.095 RESID 14 (V): H 7.939 7.939 7.717 0.222 RESID 15 (C): N 116.357 116.357 119.898 -3.541 RESID 15 (C): HA 4.498 4.498 4.188 0.310 RESID 15 (C): H 7.624 7.624 7.952 -0.328 RESID 16 (R): N 115.085 115.085 117.300 -2.215 RESID 16 (R): HA 4.284 4.284 4.110 0.174 RESID 16 (R): H 7.631 7.631 7.920 -0.289 RESID 17 (M): N 117.779 117.779 116.714 1.065 RESID 17 (M): HA 4.498 4.498 4.501 -0.003 RESID 17 (M): H 7.666 7.666 7.449 0.217 RESID 18 (K): N 119.805 119.805 120.201 -0.396 RESID 18 (K): HA 3.939 3.939 4.476 -0.537 RESID 18 (K): CB 29.398 29.398 32.443 -3.045 RESID 18 (K): H 7.140 7.140 7.552 -0.412 RESID 19 (R): HA 4.333 4.333 4.506 -0.173 RESID 20 (W): N 120.626 120.626 121.146 -0.520 RESID 20 (W): HA 5.134 5.134 4.629 0.505 RESID 20 (W): CA 51.215 51.215 58.053 -6.838 RESID 20 (W): H 7.631 7.631 7.749 -0.118 RESID 21 (S): N 115.180 115.180 111.083 4.097 RESID 21 (S): HA 4.584 4.584 4.552 0.032 RESID 21 (S): H 8.387 8.387 7.471 0.916 RESID 22 (T): N 116.947 116.947 117.887 -0.940 RESID 22 (T): HA 3.836 3.836 3.898 -0.062 RESID 22 (T): CB 65.952 65.952 68.790 -2.838 RESID 22 (T): H 8.723 8.723 8.785 -0.062 RESID 23 (E): N 120.452 120.452 120.286 0.166 RESID 23 (E): HA 4.121 4.121 4.088 0.033 RESID 23 (E): H 8.558 8.558 8.545 0.013 RESID 24 (M): N 119.365 119.365 118.389 0.976 RESID 24 (M): HA 4.027 4.027 4.207 -0.180 RESID 24 (M): H 7.472 7.472 7.475 -0.003 RESID 25 (V): N 122.660 122.660 120.647 2.013 RESID 25 (V): HA 3.603 3.603 3.582 0.021 RESID 25 (V): H 8.353 8.353 8.001 0.352 RESID 26 (H): N 117.842 117.842 118.750 -0.908 RESID 26 (H): HA 4.755 4.755 4.171 0.584 RESID 26 (H): H 8.292 8.292 7.768 0.524 RESID 27 (R): N 119.552 119.552 119.141 0.411 RESID 27 (R): HA 4.017 4.017 4.032 -0.015 RESID 27 (R): H 8.040 8.040 8.000 0.040 RESID 28 (C): N 120.884 120.884 120.455 0.429 RESID 28 (C): HA 4.338 4.338 4.039 0.299 RESID 28 (C): H 7.987 7.987 8.482 -0.495 RESID 29 (E): N 122.292 122.292 120.328 1.964 RESID 29 (E): HA 3.737 3.737 3.898 -0.161 RESID 29 (E): H 9.094 9.094 8.397 0.697 RESID 30 (K): N 120.478 120.478 118.161 2.317 RESID 30 (K): HA 4.194 4.194 3.998 0.196 RESID 30 (K): H 8.185 8.185 7.926 0.259 RESID 31 (K): N 121.389 121.389 120.776 0.613 RESID 31 (K): HA 4.223 4.223 4.224 -0.001 RESID 31 (K): H 7.985 7.985 7.707 0.278 RESID 32 (C): N 117.506 117.506 117.894 -0.388 RESID 32 (C): HA 4.487 4.487 4.359 0.128 RESID 32 (C): H 8.098 8.098 8.330 -0.232 RESID 33 (E): N 119.475 119.475 119.610 -0.135 RESID 33 (E): HA 4.065 4.065 4.128 -0.063 RESID 33 (E): H 7.753 7.753 8.090 -0.337 RESID 34 (E): N 118.873 118.873 119.738 -0.865 RESID 34 (E): HA 4.111 4.111 4.047 0.064 RESID 34 (E): H 8.072 8.072 7.981 0.091 RESID 35 (K): N 118.244 118.244 117.823 0.421 RESID 35 (K): HA 4.070 4.070 4.126 -0.056 RESID 35 (K): H 7.732 7.732 8.330 -0.598 RESID 36 (F): N 117.068 117.068 119.533 -2.465 RESID 36 (F): HA 4.659 4.659 4.289 0.370 RESID 36 (F): CB 37.362 37.362 39.470 -2.108 RESID 36 (F): H 7.710 7.710 7.445 0.265 RESID 37 (E): N 120.796 120.796 119.069 1.727 RESID 37 (E): HA 4.248 4.248 4.112 0.136 RESID 37 (E): H 8.125 8.125 8.097 0.028 RESID 38 (R): N 120.517 120.517 119.265 1.252 RESID 38 (R): HA 4.358 4.358 4.147 0.211 RESID 38 (R): H 8.158 8.158 7.596 0.562 RESID 39 (Q): N 120.472 120.472 116.920 3.552 RESID 39 (Q): HA 4.357 4.357 4.376 -0.019 RESID 39 (Q): H 8.208 8.208 7.770 0.438 RESID 40 (Q): N 121.629 121.629 119.551 2.078 RESID 40 (Q): HA 4.358 4.358 4.450 -0.092 RESID 40 (Q): H 8.268 8.268 8.292 -0.024 N HA C CA CB H RESID 3 (K): 4.244 0.399 ----- ----- ----- 0.328 RESID 4 (P): ----- 0.131 ----- ----- ----- ----- RESID 5 (Q): 3.055 -0.203 ----- ----- ----- -0.071 RESID 6 (Q): -0.033 0.006 ----- ----- ----- 0.530 RESID 7 (E): -0.712 -0.298 ----- ----- ----- 0.128 RESID 8 (L): 2.184 0.108 ----- ----- -2.645 -0.393 RESID 9 (E): 2.776 0.215 ----- ----- ----- -0.380 RESID 10 (E): -0.589 -0.005 ----- ----- ----- 0.404 RESID 11 (C): -1.407 0.193 ----- ----- ----- -0.046 RESID 12 (Q): -0.622 -0.078 ----- ----- ----- 0.030 RESID 13 (N): 0.596 0.024 ----- ----- ----- 0.452 RESID 14 (V): 1.025 -0.095 ----- ----- ----- 0.222 RESID 15 (C): -3.541 0.310 ----- ----- ----- -0.328 RESID 16 (R): -2.215 0.174 ----- ----- ----- -0.289 RESID 17 (M): 1.065 -0.003 ----- ----- ----- 0.217 RESID 18 (K): -0.396 -0.537 ----- ----- -3.045 -0.412 RESID 19 (R): ----- -0.173 ----- ----- ----- ----- RESID 20 (W): -0.520 0.505 ----- -6.838 ----- -0.118 RESID 21 (S): 4.097 0.032 ----- ----- ----- 0.916 RESID 22 (T): -0.940 -0.062 ----- ----- -2.838 -0.062 RESID 23 (E): 0.166 0.033 ----- ----- ----- 0.013 RESID 24 (M): 0.976 -0.180 ----- ----- ----- -0.003 RESID 25 (V): 2.013 0.021 ----- ----- ----- 0.352 RESID 26 (H): -0.908 0.584 ----- ----- ----- 0.524 RESID 27 (R): 0.411 -0.015 ----- ----- ----- 0.040 RESID 28 (C): 0.429 0.299 ----- ----- ----- -0.495 RESID 29 (E): 1.964 -0.161 ----- ----- ----- 0.697 RESID 30 (K): 2.317 0.196 ----- ----- ----- 0.259 RESID 31 (K): 0.613 -0.001 ----- ----- ----- 0.278 RESID 32 (C): -0.388 0.128 ----- ----- ----- -0.232 RESID 33 (E): -0.135 -0.063 ----- ----- ----- -0.337 RESID 34 (E): -0.865 0.064 ----- ----- ----- 0.091 RESID 35 (K): 0.421 -0.056 ----- ----- ----- -0.598 RESID 36 (F): -2.465 0.370 ----- ----- -2.108 0.265 RESID 37 (E): 1.727 0.136 ----- ----- ----- 0.028 RESID 38 (R): 1.252 0.211 ----- ----- ----- 0.562 RESID 39 (Q): 3.552 -0.019 ----- ----- ----- 0.438 RESID 40 (Q): 2.078 -0.092 ----- ----- ----- -0.024 DATA CS_STAT_INFO N RMS: 1.868 ppm Count: 36 Average Difference: -0.590 +/- 1.797 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 39 Average Difference: -0.061 +/- 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: 6.838 ppm Count: 1 Average Difference: 6.838 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 2.682 ppm Count: 4 Average Difference: 2.659 +/- 0.402 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 36 Average Difference: -0.083 +/- 0.360 ppm