For BMRB entry 19493: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.287 0.001 RESID 2 (K): H 8.518 8.518 8.339 0.179 RESID 3 (A): HA 4.387 4.387 4.416 -0.029 RESID 3 (A): H 8.409 8.409 8.423 -0.014 RESID 4 (C): HA 4.859 4.859 4.916 -0.057 RESID 4 (C): H 8.191 8.191 7.416 0.775 RESID 5 (T): HA 4.447 4.447 4.357 0.090 RESID 5 (T): H 9.026 9.026 8.284 0.742 RESID 6 (P): HA 4.240 4.240 4.138 0.102 RESID 7 (L): HA 3.203 3.203 4.394 -1.191 RESID 7 (L): H 7.703 7.703 8.254 -0.551 RESID 8 (L): HA 3.822 3.822 4.061 -0.239 RESID 8 (L): H 9.450 9.450 8.973 0.477 RESID 9 (H): HA 4.719 4.719 4.818 -0.099 RESID 9 (H): H 8.125 8.125 7.865 0.260 RESID 10 (D): HA 4.851 4.851 5.211 -0.360 RESID 10 (D): H 8.368 8.368 8.566 -0.198 RESID 11 (C): HA 5.119 5.119 4.884 0.235 RESID 11 (C): H 8.035 8.035 8.347 -0.312 RESID 12 (S): HA 4.698 4.698 4.033 0.665 RESID 12 (S): H 8.785 8.785 8.449 0.336 RESID 13 (H): HA 4.622 4.622 4.362 0.260 RESID 13 (H): H 8.595 8.595 8.534 0.061 RESID 14 (D): HA 4.675 4.675 4.580 0.095 RESID 14 (D): H 7.284 7.284 7.080 0.204 RESID 15 (R): HA 4.672 4.672 4.133 0.539 RESID 15 (R): H 9.017 9.017 8.502 0.515 RESID 16 (H): HA 5.042 5.042 4.674 0.368 RESID 16 (H): H 8.529 8.529 8.183 0.346 RESID 17 (S): HA 4.472 4.472 4.563 -0.091 RESID 17 (S): H 7.481 7.481 7.977 -0.496 RESID 18 (C): HA 5.052 5.052 4.393 0.659 RESID 18 (C): H 8.713 8.713 7.704 1.009 RESID 19 (C): HA 4.477 4.477 4.650 -0.173 RESID 19 (C): H 8.935 8.935 8.373 0.562 RESID 20 (R): HA 4.162 4.162 4.511 -0.349 RESID 20 (R): H 8.186 8.186 8.454 -0.268 RESID 21 (G): H 7.686 7.686 7.807 -0.121 RESID 22 (D): HA 4.299 4.299 4.438 -0.139 RESID 22 (D): H 8.447 8.447 8.178 0.269 RESID 23 (M): HA 4.354 4.354 4.520 -0.166 RESID 23 (M): H 8.219 8.219 7.856 0.363 RESID 24 (F): HA 4.742 4.742 4.785 -0.043 RESID 24 (F): H 7.225 7.225 7.281 -0.056 RESID 25 (K): HA 4.091 4.091 4.700 -0.609 RESID 25 (K): H 8.502 8.502 8.351 0.151 RESID 26 (Y): HA 5.057 5.057 4.928 0.129 RESID 26 (Y): H 7.625 7.625 8.527 -0.902 RESID 27 (V): HA 4.457 4.457 4.589 -0.132 RESID 27 (V): H 9.082 9.082 8.718 0.364 RESID 28 (C): HA 4.693 4.693 5.418 -0.725 RESID 28 (C): H 8.824 8.824 8.864 -0.040 RESID 29 (D): HA 4.933 4.933 4.935 -0.002 RESID 29 (D): H 8.615 8.615 8.801 -0.186 RESID 30 (C): HA 5.780 5.780 5.285 0.495 RESID 30 (C): H 8.562 8.562 8.699 -0.137 RESID 31 (F): HA 4.755 4.755 4.794 -0.039 RESID 31 (F): H 9.083 9.083 8.446 0.637 RESID 32 (Y): HA 4.938 4.938 4.882 0.056 RESID 32 (Y): H 8.682 8.682 8.348 0.334 RESID 33 (P): HA 4.482 4.482 4.577 -0.095 RESID 34 (E): HA 4.300 4.300 4.103 0.198 RESID 34 (E): H 8.529 8.529 8.486 0.043 RESID 35 (G): H 8.253 8.253 8.078 0.175 RESID 36 (E): HA 4.214 4.214 4.532 -0.319 RESID 36 (E): H 8.174 8.174 7.989 0.185 RESID 37 (D): HA 4.507 4.507 4.684 -0.177 RESID 37 (D): H 8.339 8.339 8.658 -0.319 RESID 38 (K): HA 4.450 4.450 4.579 -0.129 RESID 38 (K): H 7.963 7.963 7.994 -0.031 RESID 39 (T): HA 4.311 4.311 4.513 -0.202 RESID 39 (T): H 7.944 7.944 7.537 0.407 RESID 40 (E): HA 3.887 3.887 4.516 -0.629 RESID 40 (E): H 8.409 8.409 8.424 -0.015 RESID 41 (V): HA 4.050 4.050 4.048 0.002 RESID 41 (V): H 8.380 8.380 8.563 -0.183 RESID 42 (C): HA 5.754 5.754 5.402 0.352 RESID 42 (C): H 8.718 8.718 8.905 -0.187 RESID 43 (S): HA 5.198 5.198 5.322 -0.124 RESID 43 (S): H 8.833 8.833 9.083 -0.250 RESID 44 (C): HA 5.215 5.215 5.458 -0.243 RESID 44 (C): H 7.931 7.931 8.834 -0.903 RESID 45 (Q): HA 4.655 4.655 4.827 -0.172 RESID 45 (Q): H 9.842 9.842 9.250 0.592 RESID 46 (Q): HA 4.727 4.727 4.643 0.084 RESID 46 (Q): H 8.887 8.887 8.596 0.291 RESID 47 (P): HA 4.390 4.390 4.270 0.120 RESID 48 (K): HA 4.242 4.242 4.114 0.128 RESID 48 (K): H 8.376 8.376 8.069 0.307 RESID 49 (S): HA 4.343 4.343 4.369 -0.026 RESID 49 (S): H 8.187 8.187 8.453 -0.266 RESID 50 (H): HA 4.677 4.677 4.783 -0.106 RESID 50 (H): H 8.496 8.496 7.797 0.699 RESID 51 (K): HA 4.264 4.264 4.443 -0.179 RESID 51 (K): H 8.287 8.287 8.146 0.141 RESID 52 (I): HA 4.100 4.100 3.952 0.148 RESID 52 (I): H 8.173 8.173 8.097 0.076 RESID 53 (A): HA 4.284 4.284 4.310 -0.026 RESID 53 (A): H 8.322 8.322 8.220 0.102 RESID 54 (E): HA 4.272 4.272 4.288 -0.016 RESID 54 (E): H 8.206 8.206 8.573 -0.367 RESID 55 (K): HA 4.270 4.270 4.214 0.056 RESID 55 (K): H 8.287 8.287 8.101 0.186 RESID 56 (I): HA 4.108 4.108 4.337 -0.229 RESID 56 (I): H 8.157 8.157 7.728 0.429 RESID 57 (I): HA 4.122 4.122 4.454 -0.332 RESID 57 (I): H 8.192 8.192 8.263 -0.071 RESID 58 (D): HA 4.640 4.640 4.581 0.059 RESID 58 (D): H 8.408 8.408 8.397 0.011 RESID 59 (K): HA 4.218 4.218 4.170 0.048 RESID 59 (K): H 8.254 8.254 7.741 0.513 RESID 60 (A): HA 4.262 4.262 4.381 -0.119 RESID 60 (A): H 8.183 8.183 8.211 -0.028 RESID 61 (K): HA 4.335 4.335 4.166 0.169 RESID 61 (K): H 8.175 8.175 8.368 -0.193 RESID 62 (T): HA 4.374 4.374 4.531 -0.157 RESID 62 (T): H 8.105 8.105 8.276 -0.171 RESID 63 (T): HA 4.334 4.334 4.351 -0.017 RESID 63 (T): H 8.068 8.068 8.552 -0.484 N HA C CA CB H RESID 3 (A): ----- -0.029 ----- ----- ----- -0.014 RESID 4 (C): ----- -0.057 ----- ----- ----- 0.775 RESID 5 (T): ----- 0.090 ----- ----- ----- 0.742 RESID 6 (P): ----- 0.102 ----- ----- ----- ----- RESID 7 (L): ----- -1.191 ----- ----- ----- -0.551 RESID 8 (L): ----- -0.239 ----- ----- ----- 0.477 RESID 9 (H): ----- -0.099 ----- ----- ----- 0.260 RESID 10 (D): ----- -0.360 ----- ----- ----- -0.198 RESID 11 (C): ----- 0.235 ----- ----- ----- -0.312 RESID 12 (S): ----- 0.665 ----- ----- ----- 0.336 RESID 13 (H): ----- 0.260 ----- ----- ----- 0.061 RESID 14 (D): ----- 0.095 ----- ----- ----- 0.204 RESID 15 (R): ----- 0.539 ----- ----- ----- 0.515 RESID 16 (H): ----- 0.368 ----- ----- ----- 0.346 RESID 17 (S): ----- -0.091 ----- ----- ----- -0.496 RESID 18 (C): ----- 0.659 ----- ----- ----- 1.009 RESID 19 (C): ----- -0.173 ----- ----- ----- 0.562 RESID 20 (R): ----- -0.349 ----- ----- ----- -0.268 RESID 21 (G): ----- ----- ----- ----- ----- -0.121 RESID 22 (D): ----- -0.139 ----- ----- ----- 0.269 RESID 23 (M): ----- -0.166 ----- ----- ----- 0.363 RESID 24 (F): ----- -0.043 ----- ----- ----- -0.056 RESID 25 (K): ----- -0.609 ----- ----- ----- 0.151 RESID 26 (Y): ----- 0.129 ----- ----- ----- -0.902 RESID 27 (V): ----- -0.132 ----- ----- ----- 0.364 RESID 28 (C): ----- -0.725 ----- ----- ----- -0.040 RESID 29 (D): ----- -0.002 ----- ----- ----- -0.186 RESID 30 (C): ----- 0.495 ----- ----- ----- -0.137 RESID 31 (F): ----- -0.039 ----- ----- ----- 0.637 RESID 32 (Y): ----- 0.056 ----- ----- ----- 0.334 RESID 33 (P): ----- -0.095 ----- ----- ----- ----- RESID 34 (E): ----- 0.198 ----- ----- ----- 0.043 RESID 35 (G): ----- ----- ----- ----- ----- 0.175 RESID 36 (E): ----- -0.319 ----- ----- ----- 0.185 RESID 37 (D): ----- -0.177 ----- ----- ----- -0.319 RESID 38 (K): ----- -0.129 ----- ----- ----- -0.031 RESID 39 (T): ----- -0.202 ----- ----- ----- 0.407 RESID 40 (E): ----- -0.629 ----- ----- ----- -0.015 RESID 41 (V): ----- 0.002 ----- ----- ----- -0.183 RESID 42 (C): ----- 0.352 ----- ----- ----- -0.187 RESID 43 (S): ----- -0.124 ----- ----- ----- -0.250 RESID 44 (C): ----- -0.243 ----- ----- ----- -0.903 RESID 45 (Q): ----- -0.172 ----- ----- ----- 0.592 RESID 46 (Q): ----- 0.084 ----- ----- ----- 0.291 RESID 47 (P): ----- 0.120 ----- ----- ----- ----- RESID 48 (K): ----- 0.128 ----- ----- ----- 0.307 RESID 49 (S): ----- -0.026 ----- ----- ----- -0.266 RESID 50 (H): ----- -0.106 ----- ----- ----- 0.699 RESID 51 (K): ----- -0.179 ----- ----- ----- 0.141 RESID 52 (I): ----- 0.148 ----- ----- ----- 0.076 RESID 53 (A): ----- -0.026 ----- ----- ----- 0.102 RESID 54 (E): ----- -0.016 ----- ----- ----- -0.367 RESID 55 (K): ----- 0.056 ----- ----- ----- 0.186 RESID 56 (I): ----- -0.229 ----- ----- ----- 0.429 RESID 57 (I): ----- -0.332 ----- ----- ----- -0.071 RESID 58 (D): ----- 0.059 ----- ----- ----- 0.011 RESID 59 (K): ----- 0.048 ----- ----- ----- 0.513 RESID 60 (A): ----- -0.119 ----- ----- ----- -0.028 RESID 61 (K): ----- 0.169 ----- ----- ----- -0.193 RESID 62 (T): ----- -0.157 ----- ----- ----- -0.171 RESID 63 (T): ----- -0.017 ----- ----- ----- -0.484 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 64 Average Difference: 0.040 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 59 Average Difference: -0.085 +/- 0.389 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.603 -0.315 RESID 2 (K): H 8.518 8.518 7.855 0.663 RESID 3 (A): HA 4.387 4.387 4.378 0.009 RESID 3 (A): H 8.409 8.409 8.522 -0.113 RESID 4 (C): HA 4.859 4.859 4.852 0.007 RESID 4 (C): H 8.191 8.191 7.696 0.495 RESID 5 (T): HA 4.447 4.447 4.328 0.119 RESID 5 (T): H 9.026 9.026 8.417 0.609 RESID 6 (P): HA 4.240 4.240 4.079 0.161 RESID 7 (L): HA 3.203 3.203 4.458 -1.255 RESID 7 (L): H 7.703 7.703 8.209 -0.506 RESID 8 (L): HA 3.822 3.822 3.999 -0.177 RESID 8 (L): H 9.450 9.450 8.929 0.521 RESID 9 (H): HA 4.719 4.719 4.853 -0.134 RESID 9 (H): H 8.125 8.125 7.876 0.249 RESID 10 (D): HA 4.851 4.851 5.111 -0.260 RESID 10 (D): H 8.368 8.368 8.535 -0.167 RESID 11 (C): HA 5.119 5.119 4.939 0.180 RESID 11 (C): H 8.035 8.035 8.383 -0.348 RESID 12 (S): HA 4.698 4.698 4.116 0.582 RESID 12 (S): H 8.785 8.785 8.287 0.498 RESID 13 (H): HA 4.622 4.622 4.342 0.280 RESID 13 (H): H 8.595 8.595 8.495 0.100 RESID 14 (D): HA 4.675 4.675 4.800 -0.125 RESID 14 (D): H 7.284 7.284 7.904 -0.620 RESID 15 (R): HA 4.672 4.672 4.198 0.474 RESID 15 (R): H 9.017 9.017 8.786 0.231 RESID 16 (H): HA 5.042 5.042 4.706 0.336 RESID 16 (H): H 8.529 8.529 8.125 0.404 RESID 17 (S): HA 4.472 4.472 4.459 0.013 RESID 17 (S): H 7.481 7.481 7.959 -0.478 RESID 18 (C): HA 5.052 5.052 4.406 0.646 RESID 18 (C): H 8.713 8.713 7.665 1.048 RESID 19 (C): HA 4.477 4.477 4.534 -0.057 RESID 19 (C): H 8.935 8.935 8.303 0.632 RESID 20 (R): HA 4.162 4.162 4.587 -0.425 RESID 20 (R): H 8.186 8.186 8.490 -0.304 RESID 21 (G): H 7.686 7.686 8.201 -0.515 RESID 22 (D): HA 4.299 4.299 4.568 -0.269 RESID 22 (D): H 8.447 8.447 8.471 -0.024 RESID 23 (M): HA 4.354 4.354 4.386 -0.032 RESID 23 (M): H 8.219 8.219 7.690 0.529 RESID 24 (F): HA 4.742 4.742 4.645 0.097 RESID 24 (F): H 7.225 7.225 7.665 -0.440 RESID 25 (K): HA 4.091 4.091 4.751 -0.660 RESID 25 (K): H 8.502 8.502 8.621 -0.119 RESID 26 (Y): HA 5.057 5.057 4.735 0.322 RESID 26 (Y): H 7.625 7.625 8.601 -0.976 RESID 27 (V): HA 4.457 4.457 4.565 -0.108 RESID 27 (V): H 9.082 9.082 8.803 0.279 RESID 28 (C): HA 4.693 4.693 5.467 -0.774 RESID 28 (C): H 8.824 8.824 8.880 -0.056 RESID 29 (D): HA 4.933 4.933 5.073 -0.140 RESID 29 (D): H 8.615 8.615 8.766 -0.151 RESID 30 (C): HA 5.780 5.780 5.390 0.390 RESID 30 (C): H 8.562 8.562 8.464 0.097 RESID 31 (F): HA 4.755 4.755 5.004 -0.249 RESID 31 (F): H 9.083 9.083 8.615 0.468 RESID 32 (Y): HA 4.938 4.938 4.892 0.046 RESID 32 (Y): H 8.682 8.682 8.670 0.012 RESID 33 (P): HA 4.482 4.482 4.672 -0.190 RESID 34 (E): HA 4.300 4.300 4.162 0.138 RESID 34 (E): H 8.529 8.529 8.596 -0.067 RESID 35 (G): H 8.253 8.253 8.098 0.155 RESID 36 (E): HA 4.214 4.214 4.598 -0.384 RESID 36 (E): H 8.174 8.174 8.307 -0.133 RESID 37 (D): HA 4.507 4.507 4.707 -0.200 RESID 37 (D): H 8.339 8.339 8.662 -0.323 RESID 38 (K): HA 4.450 4.450 4.430 0.020 RESID 38 (K): H 7.963 7.963 7.966 -0.003 RESID 39 (T): HA 4.311 4.311 4.567 -0.256 RESID 39 (T): H 7.944 7.944 7.724 0.220 RESID 40 (E): HA 3.887 3.887 4.188 -0.301 RESID 40 (E): H 8.409 8.409 8.412 -0.003 RESID 41 (V): HA 4.050 4.050 3.980 0.070 RESID 41 (V): H 8.380 8.380 7.790 0.590 RESID 42 (C): HA 5.754 5.754 5.457 0.297 RESID 42 (C): H 8.718 8.718 8.760 -0.042 RESID 43 (S): HA 5.198 5.198 5.353 -0.155 RESID 43 (S): H 8.833 8.833 9.197 -0.364 RESID 44 (C): HA 5.215 5.215 5.486 -0.271 RESID 44 (C): H 7.931 7.931 8.814 -0.883 RESID 45 (Q): HA 4.655 4.655 4.778 -0.123 RESID 45 (Q): H 9.842 9.842 9.266 0.576 RESID 46 (Q): HA 4.727 4.727 4.598 0.129 RESID 46 (Q): H 8.887 8.887 8.620 0.267 RESID 47 (P): HA 4.390 4.390 4.280 0.110 RESID 48 (K): HA 4.242 4.242 4.439 -0.197 RESID 48 (K): H 8.376 8.376 7.923 0.453 RESID 49 (S): HA 4.343 4.343 4.655 -0.312 RESID 49 (S): H 8.187 8.187 8.648 -0.461 RESID 50 (H): HA 4.677 4.677 4.464 0.213 RESID 50 (H): H 8.496 8.496 8.402 0.094 RESID 51 (K): HA 4.264 4.264 4.509 -0.245 RESID 51 (K): H 8.287 8.287 7.697 0.590 RESID 52 (I): HA 4.100 4.100 4.267 -0.167 RESID 52 (I): H 8.173 8.173 8.387 -0.214 RESID 53 (A): HA 4.284 4.284 4.503 -0.219 RESID 53 (A): H 8.322 8.322 8.251 0.071 RESID 54 (E): HA 4.272 4.272 4.142 0.130 RESID 54 (E): H 8.206 8.206 8.388 -0.182 RESID 55 (K): HA 4.270 4.270 4.607 -0.338 RESID 55 (K): H 8.287 8.287 8.441 -0.154 RESID 56 (I): HA 4.108 4.108 4.480 -0.372 RESID 56 (I): H 8.157 8.157 8.272 -0.115 RESID 57 (I): HA 4.122 4.122 4.105 0.017 RESID 57 (I): H 8.192 8.192 8.223 -0.031 RESID 58 (D): HA 4.640 4.640 4.543 0.097 RESID 58 (D): H 8.408 8.408 8.833 -0.425 RESID 59 (K): HA 4.218 4.218 4.249 -0.031 RESID 59 (K): H 8.254 8.254 7.930 0.324 RESID 60 (A): HA 4.262 4.262 4.654 -0.392 RESID 60 (A): H 8.183 8.183 8.288 -0.105 RESID 61 (K): HA 4.335 4.335 4.660 -0.325 RESID 61 (K): H 8.175 8.175 8.322 -0.147 RESID 62 (T): HA 4.374 4.374 4.436 -0.062 RESID 62 (T): H 8.105 8.105 8.285 -0.180 RESID 63 (T): HA 4.334 4.334 4.772 -0.438 RESID 63 (T): H 8.068 8.068 8.208 -0.140 N HA C CA CB H RESID 3 (A): ----- 0.009 ----- ----- ----- -0.113 RESID 4 (C): ----- 0.007 ----- ----- ----- 0.495 RESID 5 (T): ----- 0.119 ----- ----- ----- 0.609 RESID 6 (P): ----- 0.161 ----- ----- ----- ----- RESID 7 (L): ----- -1.255 ----- ----- ----- -0.506 RESID 8 (L): ----- -0.177 ----- ----- ----- 0.521 RESID 9 (H): ----- -0.134 ----- ----- ----- 0.249 RESID 10 (D): ----- -0.260 ----- ----- ----- -0.167 RESID 11 (C): ----- 0.180 ----- ----- ----- -0.348 RESID 12 (S): ----- 0.582 ----- ----- ----- 0.498 RESID 13 (H): ----- 0.280 ----- ----- ----- 0.100 RESID 14 (D): ----- -0.125 ----- ----- ----- -0.620 RESID 15 (R): ----- 0.474 ----- ----- ----- 0.231 RESID 16 (H): ----- 0.336 ----- ----- ----- 0.404 RESID 17 (S): ----- 0.013 ----- ----- ----- -0.478 RESID 18 (C): ----- 0.646 ----- ----- ----- 1.048 RESID 19 (C): ----- -0.057 ----- ----- ----- 0.632 RESID 20 (R): ----- -0.425 ----- ----- ----- -0.304 RESID 21 (G): ----- ----- ----- ----- ----- -0.515 RESID 22 (D): ----- -0.269 ----- ----- ----- -0.024 RESID 23 (M): ----- -0.032 ----- ----- ----- 0.529 RESID 24 (F): ----- 0.097 ----- ----- ----- -0.440 RESID 25 (K): ----- -0.660 ----- ----- ----- -0.119 RESID 26 (Y): ----- 0.322 ----- ----- ----- -0.976 RESID 27 (V): ----- -0.108 ----- ----- ----- 0.279 RESID 28 (C): ----- -0.774 ----- ----- ----- -0.056 RESID 29 (D): ----- -0.140 ----- ----- ----- -0.151 RESID 30 (C): ----- 0.390 ----- ----- ----- 0.097 RESID 31 (F): ----- -0.249 ----- ----- ----- 0.468 RESID 32 (Y): ----- 0.046 ----- ----- ----- 0.012 RESID 33 (P): ----- -0.190 ----- ----- ----- ----- RESID 34 (E): ----- 0.138 ----- ----- ----- -0.067 RESID 35 (G): ----- ----- ----- ----- ----- 0.155 RESID 36 (E): ----- -0.384 ----- ----- ----- -0.133 RESID 37 (D): ----- -0.200 ----- ----- ----- -0.323 RESID 38 (K): ----- 0.020 ----- ----- ----- -0.003 RESID 39 (T): ----- -0.256 ----- ----- ----- 0.220 RESID 40 (E): ----- -0.301 ----- ----- ----- -0.003 RESID 41 (V): ----- 0.070 ----- ----- ----- 0.590 RESID 42 (C): ----- 0.297 ----- ----- ----- -0.042 RESID 43 (S): ----- -0.155 ----- ----- ----- -0.364 RESID 44 (C): ----- -0.271 ----- ----- ----- -0.883 RESID 45 (Q): ----- -0.123 ----- ----- ----- 0.576 RESID 46 (Q): ----- 0.129 ----- ----- ----- 0.267 RESID 47 (P): ----- 0.110 ----- ----- ----- ----- RESID 48 (K): ----- -0.197 ----- ----- ----- 0.453 RESID 49 (S): ----- -0.312 ----- ----- ----- -0.461 RESID 50 (H): ----- 0.213 ----- ----- ----- 0.094 RESID 51 (K): ----- -0.245 ----- ----- ----- 0.590 RESID 52 (I): ----- -0.167 ----- ----- ----- -0.214 RESID 53 (A): ----- -0.219 ----- ----- ----- 0.071 RESID 54 (E): ----- 0.130 ----- ----- ----- -0.182 RESID 55 (K): ----- -0.338 ----- ----- ----- -0.154 RESID 56 (I): ----- -0.372 ----- ----- ----- -0.115 RESID 57 (I): ----- 0.017 ----- ----- ----- -0.031 RESID 58 (D): ----- 0.097 ----- ----- ----- -0.425 RESID 59 (K): ----- -0.031 ----- ----- ----- 0.324 RESID 60 (A): ----- -0.392 ----- ----- ----- -0.105 RESID 61 (K): ----- -0.325 ----- ----- ----- -0.147 RESID 62 (T): ----- -0.062 ----- ----- ----- -0.180 RESID 63 (T): ----- -0.438 ----- ----- ----- -0.140 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 64 Average Difference: 0.088 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 59 Average Difference: -0.023 +/- 0.407 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 3.898 0.390 RESID 2 (K): H 8.518 8.518 8.523 -0.005 RESID 3 (A): HA 4.387 4.387 4.314 0.073 RESID 3 (A): H 8.409 8.409 7.964 0.445 RESID 4 (C): HA 4.859 4.859 4.946 -0.087 RESID 4 (C): H 8.191 8.191 7.401 0.790 RESID 5 (T): HA 4.447 4.447 4.311 0.136 RESID 5 (T): H 9.026 9.026 8.329 0.697 RESID 6 (P): HA 4.240 4.240 4.053 0.187 RESID 7 (L): HA 3.203 3.203 4.448 -1.245 RESID 7 (L): H 7.703 7.703 8.101 -0.398 RESID 8 (L): HA 3.822 3.822 3.991 -0.169 RESID 8 (L): H 9.450 9.450 8.926 0.524 RESID 9 (H): HA 4.719 4.719 4.863 -0.144 RESID 9 (H): H 8.125 8.125 7.883 0.242 RESID 10 (D): HA 4.851 4.851 4.993 -0.142 RESID 10 (D): H 8.368 8.368 8.518 -0.150 RESID 11 (C): HA 5.119 5.119 4.860 0.259 RESID 11 (C): H 8.035 8.035 8.337 -0.302 RESID 12 (S): HA 4.698 4.698 4.053 0.645 RESID 12 (S): H 8.785 8.785 8.281 0.504 RESID 13 (H): HA 4.622 4.622 4.332 0.290 RESID 13 (H): H 8.595 8.595 8.592 0.003 RESID 14 (D): HA 4.675 4.675 4.736 -0.061 RESID 14 (D): H 7.284 7.284 7.855 -0.571 RESID 15 (R): HA 4.672 4.672 4.128 0.544 RESID 15 (R): H 9.017 9.017 8.487 0.530 RESID 16 (H): HA 5.042 5.042 4.745 0.297 RESID 16 (H): H 8.529 8.529 8.078 0.451 RESID 17 (S): HA 4.472 4.472 4.514 -0.042 RESID 17 (S): H 7.481 7.481 8.100 -0.619 RESID 18 (C): HA 5.052 5.052 4.432 0.620 RESID 18 (C): H 8.713 8.713 7.621 1.092 RESID 19 (C): HA 4.477 4.477 4.636 -0.159 RESID 19 (C): H 8.935 8.935 8.388 0.547 RESID 20 (R): HA 4.162 4.162 5.362 -1.200 RESID 20 (R): H 8.186 8.186 8.536 -0.350 RESID 21 (G): H 7.686 7.686 8.211 -0.525 RESID 22 (D): HA 4.299 4.299 4.574 -0.275 RESID 22 (D): H 8.447 8.447 8.494 -0.047 RESID 23 (M): HA 4.354 4.354 4.420 -0.066 RESID 23 (M): H 8.219 8.219 7.786 0.433 RESID 24 (F): HA 4.742 4.742 4.589 0.153 RESID 24 (F): H 7.225 7.225 7.711 -0.486 RESID 25 (K): HA 4.091 4.091 4.721 -0.630 RESID 25 (K): H 8.502 8.502 8.493 0.009 RESID 26 (Y): HA 5.057 5.057 4.796 0.261 RESID 26 (Y): H 7.625 7.625 8.549 -0.924 RESID 27 (V): HA 4.457 4.457 4.562 -0.105 RESID 27 (V): H 9.082 9.082 8.828 0.254 RESID 28 (C): HA 4.693 4.693 5.414 -0.721 RESID 28 (C): H 8.824 8.824 8.722 0.102 RESID 29 (D): HA 4.933 4.933 4.998 -0.065 RESID 29 (D): H 8.615 8.615 8.749 -0.134 RESID 30 (C): HA 5.780 5.780 5.270 0.510 RESID 30 (C): H 8.562 8.562 8.661 -0.099 RESID 31 (F): HA 4.755 4.755 4.872 -0.117 RESID 31 (F): H 9.083 9.083 8.442 0.641 RESID 32 (Y): HA 4.938 4.938 5.033 -0.095 RESID 32 (Y): H 8.682 8.682 8.525 0.157 RESID 33 (P): HA 4.482 4.482 4.542 -0.060 RESID 34 (E): HA 4.300 4.300 4.297 0.003 RESID 34 (E): H 8.529 8.529 8.663 -0.134 RESID 35 (G): H 8.253 8.253 7.884 0.369 RESID 36 (E): HA 4.214 4.214 4.232 -0.018 RESID 36 (E): H 8.174 8.174 8.381 -0.207 RESID 37 (D): HA 4.507 4.507 4.791 -0.284 RESID 37 (D): H 8.339 8.339 8.632 -0.293 RESID 38 (K): HA 4.450 4.450 4.469 -0.019 RESID 38 (K): H 7.963 7.963 7.720 0.243 RESID 39 (T): HA 4.311 4.311 4.448 -0.137 RESID 39 (T): H 7.944 7.944 7.957 -0.013 RESID 40 (E): HA 3.887 3.887 4.533 -0.646 RESID 40 (E): H 8.409 8.409 8.500 -0.091 RESID 41 (V): HA 4.050 4.050 4.120 -0.070 RESID 41 (V): H 8.380 8.380 8.518 -0.138 RESID 42 (C): HA 5.754 5.754 5.374 0.380 RESID 42 (C): H 8.718 8.718 8.868 -0.150 RESID 43 (S): HA 5.198 5.198 5.430 -0.232 RESID 43 (S): H 8.833 8.833 9.115 -0.282 RESID 44 (C): HA 5.215 5.215 5.520 -0.305 RESID 44 (C): H 7.931 7.931 8.759 -0.828 RESID 45 (Q): HA 4.655 4.655 4.814 -0.159 RESID 45 (Q): H 9.842 9.842 9.166 0.676 RESID 46 (Q): HA 4.727 4.727 4.589 0.138 RESID 46 (Q): H 8.887 8.887 8.661 0.226 RESID 47 (P): HA 4.390 4.390 4.279 0.111 RESID 48 (K): HA 4.242 4.242 4.457 -0.214 RESID 48 (K): H 8.376 8.376 7.956 0.420 RESID 49 (S): HA 4.343 4.343 4.661 -0.318 RESID 49 (S): H 8.187 8.187 8.564 -0.377 RESID 50 (H): HA 4.677 4.677 4.330 0.347 RESID 50 (H): H 8.496 8.496 8.712 -0.216 RESID 51 (K): HA 4.264 4.264 4.429 -0.165 RESID 51 (K): H 8.287 8.287 7.807 0.480 RESID 52 (I): HA 4.100 4.100 4.296 -0.196 RESID 52 (I): H 8.173 8.173 8.391 -0.218 RESID 53 (A): HA 4.284 4.284 4.548 -0.264 RESID 53 (A): H 8.322 8.322 8.205 0.117 RESID 54 (E): HA 4.272 4.272 4.237 0.035 RESID 54 (E): H 8.206 8.206 8.368 -0.162 RESID 55 (K): HA 4.270 4.270 4.474 -0.204 RESID 55 (K): H 8.287 8.287 8.390 -0.103 RESID 56 (I): HA 4.108 4.108 4.275 -0.167 RESID 56 (I): H 8.157 8.157 8.439 -0.282 RESID 57 (I): HA 4.122 4.122 4.457 -0.335 RESID 57 (I): H 8.192 8.192 8.121 0.071 RESID 58 (D): HA 4.640 4.640 4.528 0.112 RESID 58 (D): H 8.408 8.408 8.361 0.047 RESID 59 (K): HA 4.218 4.218 4.144 0.074 RESID 59 (K): H 8.254 8.254 8.382 -0.128 RESID 60 (A): HA 4.262 4.262 4.496 -0.234 RESID 60 (A): H 8.183 8.183 8.256 -0.073 RESID 61 (K): HA 4.335 4.335 4.357 -0.022 RESID 61 (K): H 8.175 8.175 8.446 -0.271 RESID 62 (T): HA 4.374 4.374 4.296 0.078 RESID 62 (T): H 8.105 8.105 7.832 0.273 RESID 63 (T): HA 4.334 4.334 4.116 0.218 RESID 63 (T): H 8.068 8.068 8.228 -0.160 N HA C CA CB H RESID 3 (A): ----- 0.073 ----- ----- ----- 0.445 RESID 4 (C): ----- -0.087 ----- ----- ----- 0.790 RESID 5 (T): ----- 0.136 ----- ----- ----- 0.697 RESID 6 (P): ----- 0.187 ----- ----- ----- ----- RESID 7 (L): ----- -1.245 ----- ----- ----- -0.398 RESID 8 (L): ----- -0.169 ----- ----- ----- 0.524 RESID 9 (H): ----- -0.144 ----- ----- ----- 0.242 RESID 10 (D): ----- -0.142 ----- ----- ----- -0.150 RESID 11 (C): ----- 0.259 ----- ----- ----- -0.302 RESID 12 (S): ----- 0.645 ----- ----- ----- 0.504 RESID 13 (H): ----- 0.290 ----- ----- ----- 0.003 RESID 14 (D): ----- -0.061 ----- ----- ----- -0.571 RESID 15 (R): ----- 0.544 ----- ----- ----- 0.530 RESID 16 (H): ----- 0.297 ----- ----- ----- 0.451 RESID 17 (S): ----- -0.042 ----- ----- ----- -0.619 RESID 18 (C): ----- 0.620 ----- ----- ----- 1.092 RESID 19 (C): ----- -0.159 ----- ----- ----- 0.547 RESID 20 (R): ----- -1.200 ----- ----- ----- -0.350 RESID 21 (G): ----- ----- ----- ----- ----- -0.525 RESID 22 (D): ----- -0.275 ----- ----- ----- -0.047 RESID 23 (M): ----- -0.066 ----- ----- ----- 0.433 RESID 24 (F): ----- 0.153 ----- ----- ----- -0.486 RESID 25 (K): ----- -0.630 ----- ----- ----- 0.009 RESID 26 (Y): ----- 0.261 ----- ----- ----- -0.924 RESID 27 (V): ----- -0.105 ----- ----- ----- 0.254 RESID 28 (C): ----- -0.721 ----- ----- ----- 0.102 RESID 29 (D): ----- -0.065 ----- ----- ----- -0.134 RESID 30 (C): ----- 0.510 ----- ----- ----- -0.099 RESID 31 (F): ----- -0.117 ----- ----- ----- 0.641 RESID 32 (Y): ----- -0.095 ----- ----- ----- 0.157 RESID 33 (P): ----- -0.060 ----- ----- ----- ----- RESID 34 (E): ----- 0.003 ----- ----- ----- -0.134 RESID 35 (G): ----- ----- ----- ----- ----- 0.369 RESID 36 (E): ----- -0.018 ----- ----- ----- -0.207 RESID 37 (D): ----- -0.284 ----- ----- ----- -0.293 RESID 38 (K): ----- -0.019 ----- ----- ----- 0.243 RESID 39 (T): ----- -0.137 ----- ----- ----- -0.013 RESID 40 (E): ----- -0.646 ----- ----- ----- -0.091 RESID 41 (V): ----- -0.070 ----- ----- ----- -0.138 RESID 42 (C): ----- 0.380 ----- ----- ----- -0.150 RESID 43 (S): ----- -0.232 ----- ----- ----- -0.282 RESID 44 (C): ----- -0.305 ----- ----- ----- -0.828 RESID 45 (Q): ----- -0.159 ----- ----- ----- 0.676 RESID 46 (Q): ----- 0.138 ----- ----- ----- 0.226 RESID 47 (P): ----- 0.111 ----- ----- ----- ----- RESID 48 (K): ----- -0.214 ----- ----- ----- 0.420 RESID 49 (S): ----- -0.318 ----- ----- ----- -0.377 RESID 50 (H): ----- 0.347 ----- ----- ----- -0.216 RESID 51 (K): ----- -0.165 ----- ----- ----- 0.480 RESID 52 (I): ----- -0.196 ----- ----- ----- -0.218 RESID 53 (A): ----- -0.264 ----- ----- ----- 0.117 RESID 54 (E): ----- 0.035 ----- ----- ----- -0.162 RESID 55 (K): ----- -0.204 ----- ----- ----- -0.103 RESID 56 (I): ----- -0.167 ----- ----- ----- -0.282 RESID 57 (I): ----- -0.335 ----- ----- ----- 0.071 RESID 58 (D): ----- 0.112 ----- ----- ----- 0.047 RESID 59 (K): ----- 0.074 ----- ----- ----- -0.128 RESID 60 (A): ----- -0.234 ----- ----- ----- -0.073 RESID 61 (K): ----- -0.022 ----- ----- ----- -0.271 RESID 62 (T): ----- 0.078 ----- ----- ----- 0.273 RESID 63 (T): ----- 0.218 ----- ----- ----- -0.160 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 64 Average Difference: 0.063 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 59 Average Difference: -0.027 +/- 0.408 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.178 0.110 RESID 2 (K): H 8.518 8.518 8.481 0.037 RESID 3 (A): HA 4.387 4.387 4.173 0.214 RESID 3 (A): H 8.409 8.409 8.015 0.394 RESID 4 (C): HA 4.859 4.859 4.905 -0.046 RESID 4 (C): H 8.191 8.191 7.628 0.563 RESID 5 (T): HA 4.447 4.447 4.582 -0.135 RESID 5 (T): H 9.026 9.026 8.457 0.569 RESID 6 (P): HA 4.240 4.240 4.427 -0.187 RESID 7 (L): HA 3.203 3.203 3.953 -0.750 RESID 7 (L): H 7.703 7.703 7.806 -0.103 RESID 8 (L): HA 3.822 3.822 3.998 -0.176 RESID 8 (L): H 9.450 9.450 8.722 0.728 RESID 9 (H): HA 4.719 4.719 4.773 -0.054 RESID 9 (H): H 8.125 8.125 7.801 0.324 RESID 10 (D): HA 4.851 4.851 5.241 -0.390 RESID 10 (D): H 8.368 8.368 8.605 -0.237 RESID 11 (C): HA 5.119 5.119 5.039 0.080 RESID 11 (C): H 8.035 8.035 8.426 -0.391 RESID 12 (S): HA 4.698 4.698 4.091 0.607 RESID 12 (S): H 8.785 8.785 8.303 0.482 RESID 13 (H): HA 4.622 4.622 4.356 0.266 RESID 13 (H): H 8.595 8.595 8.363 0.232 RESID 14 (D): HA 4.675 4.675 4.694 -0.019 RESID 14 (D): H 7.284 7.284 7.734 -0.450 RESID 15 (R): HA 4.672 4.672 4.140 0.532 RESID 15 (R): H 9.017 9.017 8.782 0.235 RESID 16 (H): HA 5.042 5.042 4.705 0.337 RESID 16 (H): H 8.529 8.529 8.100 0.429 RESID 17 (S): HA 4.472 4.472 4.513 -0.041 RESID 17 (S): H 7.481 7.481 7.980 -0.499 RESID 18 (C): HA 5.052 5.052 4.484 0.568 RESID 18 (C): H 8.713 8.713 7.668 1.045 RESID 19 (C): HA 4.477 4.477 4.636 -0.159 RESID 19 (C): H 8.935 8.935 8.617 0.318 RESID 20 (R): HA 4.162 4.162 4.177 -0.015 RESID 20 (R): H 8.186 8.186 8.306 -0.120 RESID 21 (G): H 7.686 7.686 8.204 -0.518 RESID 22 (D): HA 4.299 4.299 4.564 -0.265 RESID 22 (D): H 8.447 8.447 8.159 0.288 RESID 23 (M): HA 4.354 4.354 4.610 -0.256 RESID 23 (M): H 8.219 8.219 7.833 0.386 RESID 24 (F): HA 4.742 4.742 4.669 0.073 RESID 24 (F): H 7.225 7.225 8.073 -0.848 RESID 25 (K): HA 4.091 4.091 4.355 -0.264 RESID 25 (K): H 8.502 8.502 8.247 0.255 RESID 26 (Y): HA 5.057 5.057 4.647 0.410 RESID 26 (Y): H 7.625 7.625 7.999 -0.374 RESID 27 (V): HA 4.457 4.457 4.628 -0.171 RESID 27 (V): H 9.082 9.082 9.020 0.062 RESID 28 (C): HA 4.693 4.693 5.437 -0.744 RESID 28 (C): H 8.824 8.824 8.587 0.237 RESID 29 (D): HA 4.933 4.933 5.024 -0.091 RESID 29 (D): H 8.615 8.615 8.719 -0.104 RESID 30 (C): HA 5.780 5.780 5.268 0.512 RESID 30 (C): H 8.562 8.562 8.669 -0.107 RESID 31 (F): HA 4.755 4.755 4.827 -0.072 RESID 31 (F): H 9.083 9.083 8.506 0.577 RESID 32 (Y): HA 4.938 4.938 5.016 -0.078 RESID 32 (Y): H 8.682 8.682 8.386 0.296 RESID 33 (P): HA 4.482 4.482 4.582 -0.100 RESID 34 (E): HA 4.300 4.300 4.202 0.098 RESID 34 (E): H 8.529 8.529 8.749 -0.220 RESID 35 (G): H 8.253 8.253 7.827 0.426 RESID 36 (E): HA 4.214 4.214 4.171 0.043 RESID 36 (E): H 8.174 8.174 8.424 -0.250 RESID 37 (D): HA 4.507 4.507 4.660 -0.153 RESID 37 (D): H 8.339 8.339 8.497 -0.158 RESID 38 (K): HA 4.450 4.450 4.241 0.209 RESID 38 (K): H 7.963 7.963 8.067 -0.104 RESID 39 (T): HA 4.311 4.311 4.563 -0.252 RESID 39 (T): H 7.944 7.944 8.097 -0.153 RESID 40 (E): HA 3.887 3.887 4.636 -0.749 RESID 40 (E): H 8.409 8.409 8.533 -0.124 RESID 41 (V): HA 4.050 4.050 4.096 -0.046 RESID 41 (V): H 8.380 8.380 8.659 -0.279 RESID 42 (C): HA 5.754 5.754 5.337 0.417 RESID 42 (C): H 8.718 8.718 8.893 -0.175 RESID 43 (S): HA 5.198 5.198 5.362 -0.164 RESID 43 (S): H 8.833 8.833 9.141 -0.308 RESID 44 (C): HA 5.215 5.215 5.459 -0.244 RESID 44 (C): H 7.931 7.931 8.779 -0.848 RESID 45 (Q): HA 4.655 4.655 4.738 -0.083 RESID 45 (Q): H 9.842 9.842 9.113 0.729 RESID 46 (Q): HA 4.727 4.727 4.767 -0.040 RESID 46 (Q): H 8.887 8.887 8.665 0.222 RESID 47 (P): HA 4.390 4.390 4.351 0.039 RESID 48 (K): HA 4.242 4.242 4.369 -0.127 RESID 48 (K): H 8.376 8.376 8.036 0.340 RESID 49 (S): HA 4.343 4.343 4.680 -0.337 RESID 49 (S): H 8.187 8.187 8.787 -0.600 RESID 50 (H): HA 4.677 4.677 4.345 0.332 RESID 50 (H): H 8.496 8.496 8.099 0.397 RESID 51 (K): HA 4.264 4.264 4.133 0.131 RESID 51 (K): H 8.287 8.287 8.316 -0.029 RESID 52 (I): HA 4.100 4.100 4.149 -0.049 RESID 52 (I): H 8.173 8.173 7.671 0.502 RESID 53 (A): HA 4.284 4.284 4.240 0.044 RESID 53 (A): H 8.322 8.322 8.287 0.035 RESID 54 (E): HA 4.272 4.272 4.534 -0.262 RESID 54 (E): H 8.206 8.206 8.441 -0.235 RESID 55 (K): HA 4.270 4.270 4.653 -0.383 RESID 55 (K): H 8.287 8.287 8.364 -0.077 RESID 56 (I): HA 4.108 4.108 4.601 -0.493 RESID 56 (I): H 8.157 8.157 8.351 -0.194 RESID 57 (I): HA 4.122 4.122 4.414 -0.292 RESID 57 (I): H 8.192 8.192 8.207 -0.015 RESID 58 (D): HA 4.640 4.640 4.812 -0.172 RESID 58 (D): H 8.408 8.408 8.416 -0.008 RESID 59 (K): HA 4.218 4.218 4.205 0.013 RESID 59 (K): H 8.254 8.254 8.401 -0.147 RESID 60 (A): HA 4.262 4.262 4.208 0.054 RESID 60 (A): H 8.183 8.183 8.287 -0.104 RESID 61 (K): HA 4.335 4.335 4.219 0.116 RESID 61 (K): H 8.175 8.175 8.324 -0.149 RESID 62 (T): HA 4.374 4.374 4.405 -0.031 RESID 62 (T): H 8.105 8.105 8.262 -0.158 RESID 63 (T): HA 4.334 4.334 4.302 0.032 RESID 63 (T): H 8.068 8.068 7.873 0.195 N HA C CA CB H RESID 3 (A): ----- 0.214 ----- ----- ----- 0.394 RESID 4 (C): ----- -0.046 ----- ----- ----- 0.563 RESID 5 (T): ----- -0.135 ----- ----- ----- 0.569 RESID 6 (P): ----- -0.187 ----- ----- ----- ----- RESID 7 (L): ----- -0.750 ----- ----- ----- -0.103 RESID 8 (L): ----- -0.176 ----- ----- ----- 0.728 RESID 9 (H): ----- -0.054 ----- ----- ----- 0.324 RESID 10 (D): ----- -0.390 ----- ----- ----- -0.237 RESID 11 (C): ----- 0.080 ----- ----- ----- -0.391 RESID 12 (S): ----- 0.607 ----- ----- ----- 0.482 RESID 13 (H): ----- 0.266 ----- ----- ----- 0.232 RESID 14 (D): ----- -0.019 ----- ----- ----- -0.450 RESID 15 (R): ----- 0.532 ----- ----- ----- 0.235 RESID 16 (H): ----- 0.337 ----- ----- ----- 0.429 RESID 17 (S): ----- -0.041 ----- ----- ----- -0.499 RESID 18 (C): ----- 0.568 ----- ----- ----- 1.045 RESID 19 (C): ----- -0.159 ----- ----- ----- 0.318 RESID 20 (R): ----- -0.015 ----- ----- ----- -0.120 RESID 21 (G): ----- ----- ----- ----- ----- -0.518 RESID 22 (D): ----- -0.265 ----- ----- ----- 0.288 RESID 23 (M): ----- -0.256 ----- ----- ----- 0.386 RESID 24 (F): ----- 0.073 ----- ----- ----- -0.848 RESID 25 (K): ----- -0.264 ----- ----- ----- 0.255 RESID 26 (Y): ----- 0.410 ----- ----- ----- -0.374 RESID 27 (V): ----- -0.171 ----- ----- ----- 0.062 RESID 28 (C): ----- -0.744 ----- ----- ----- 0.237 RESID 29 (D): ----- -0.091 ----- ----- ----- -0.104 RESID 30 (C): ----- 0.512 ----- ----- ----- -0.107 RESID 31 (F): ----- -0.072 ----- ----- ----- 0.577 RESID 32 (Y): ----- -0.078 ----- ----- ----- 0.296 RESID 33 (P): ----- -0.100 ----- ----- ----- ----- RESID 34 (E): ----- 0.098 ----- ----- ----- -0.220 RESID 35 (G): ----- ----- ----- ----- ----- 0.426 RESID 36 (E): ----- 0.043 ----- ----- ----- -0.250 RESID 37 (D): ----- -0.153 ----- ----- ----- -0.158 RESID 38 (K): ----- 0.209 ----- ----- ----- -0.104 RESID 39 (T): ----- -0.252 ----- ----- ----- -0.153 RESID 40 (E): ----- -0.749 ----- ----- ----- -0.124 RESID 41 (V): ----- -0.046 ----- ----- ----- -0.279 RESID 42 (C): ----- 0.417 ----- ----- ----- -0.175 RESID 43 (S): ----- -0.164 ----- ----- ----- -0.308 RESID 44 (C): ----- -0.244 ----- ----- ----- -0.848 RESID 45 (Q): ----- -0.083 ----- ----- ----- 0.729 RESID 46 (Q): ----- -0.040 ----- ----- ----- 0.222 RESID 47 (P): ----- 0.039 ----- ----- ----- ----- RESID 48 (K): ----- -0.127 ----- ----- ----- 0.340 RESID 49 (S): ----- -0.337 ----- ----- ----- -0.600 RESID 50 (H): ----- 0.332 ----- ----- ----- 0.397 RESID 51 (K): ----- 0.131 ----- ----- ----- -0.029 RESID 52 (I): ----- -0.049 ----- ----- ----- 0.502 RESID 53 (A): ----- 0.044 ----- ----- ----- 0.035 RESID 54 (E): ----- -0.262 ----- ----- ----- -0.235 RESID 55 (K): ----- -0.383 ----- ----- ----- -0.077 RESID 56 (I): ----- -0.493 ----- ----- ----- -0.194 RESID 57 (I): ----- -0.292 ----- ----- ----- -0.015 RESID 58 (D): ----- -0.172 ----- ----- ----- -0.008 RESID 59 (K): ----- 0.013 ----- ----- ----- -0.147 RESID 60 (A): ----- 0.054 ----- ----- ----- -0.104 RESID 61 (K): ----- 0.116 ----- ----- ----- -0.149 RESID 62 (T): ----- -0.031 ----- ----- ----- -0.158 RESID 63 (T): ----- 0.032 ----- ----- ----- 0.195 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 64 Average Difference: 0.039 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 59 Average Difference: -0.038 +/- 0.386 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 3.901 0.387 RESID 2 (K): H 8.518 8.518 8.569 -0.051 RESID 3 (A): HA 4.387 4.387 4.274 0.113 RESID 3 (A): H 8.409 8.409 8.012 0.397 RESID 4 (C): HA 4.859 4.859 4.913 -0.054 RESID 4 (C): H 8.191 8.191 7.400 0.791 RESID 5 (T): HA 4.447 4.447 4.289 0.158 RESID 5 (T): H 9.026 9.026 8.259 0.767 RESID 6 (P): HA 4.240 4.240 4.069 0.171 RESID 7 (L): HA 3.203 3.203 4.463 -1.260 RESID 7 (L): H 7.703 7.703 8.225 -0.522 RESID 8 (L): HA 3.822 3.822 3.998 -0.176 RESID 8 (L): H 9.450 9.450 8.929 0.521 RESID 9 (H): HA 4.719 4.719 4.814 -0.095 RESID 9 (H): H 8.125 8.125 7.869 0.257 RESID 10 (D): HA 4.851 4.851 5.246 -0.395 RESID 10 (D): H 8.368 8.368 8.602 -0.234 RESID 11 (C): HA 5.119 5.119 5.021 0.098 RESID 11 (C): H 8.035 8.035 8.384 -0.349 RESID 12 (S): HA 4.698 4.698 4.042 0.656 RESID 12 (S): H 8.785 8.785 8.270 0.515 RESID 13 (H): HA 4.622 4.622 4.422 0.200 RESID 13 (H): H 8.595 8.595 8.500 0.095 RESID 14 (D): HA 4.675 4.675 4.888 -0.213 RESID 14 (D): H 7.284 7.284 7.975 -0.691 RESID 15 (R): HA 4.672 4.672 4.409 0.263 RESID 15 (R): H 9.017 9.017 8.379 0.638 RESID 16 (H): HA 5.042 5.042 4.630 0.412 RESID 16 (H): H 8.529 8.529 8.637 -0.108 RESID 17 (S): HA 4.472 4.472 4.457 0.015 RESID 17 (S): H 7.481 7.481 7.898 -0.417 RESID 18 (C): HA 5.052 5.052 4.386 0.666 RESID 18 (C): H 8.713 8.713 7.498 1.215 RESID 19 (C): HA 4.477 4.477 4.554 -0.077 RESID 19 (C): H 8.935 8.935 8.291 0.644 RESID 20 (R): HA 4.162 4.162 5.198 -1.036 RESID 20 (R): H 8.186 8.186 8.593 -0.407 RESID 21 (G): H 7.686 7.686 7.675 0.011 RESID 22 (D): HA 4.299 4.299 4.374 -0.075 RESID 22 (D): H 8.447 8.447 7.928 0.519 RESID 23 (M): HA 4.354 4.354 4.473 -0.119 RESID 23 (M): H 8.219 8.219 7.707 0.512 RESID 24 (F): HA 4.742 4.742 4.688 0.054 RESID 24 (F): H 7.225 7.225 7.148 0.077 RESID 25 (K): HA 4.091 4.091 4.670 -0.579 RESID 25 (K): H 8.502 8.502 8.311 0.191 RESID 26 (Y): HA 5.057 5.057 4.764 0.293 RESID 26 (Y): H 7.625 7.625 8.572 -0.947 RESID 27 (V): HA 4.457 4.457 4.488 -0.031 RESID 27 (V): H 9.082 9.082 8.833 0.249 RESID 28 (C): HA 4.693 4.693 5.366 -0.673 RESID 28 (C): H 8.824 8.824 8.838 -0.014 RESID 29 (D): HA 4.933 4.933 5.004 -0.071 RESID 29 (D): H 8.615 8.615 8.704 -0.089 RESID 30 (C): HA 5.780 5.780 5.211 0.569 RESID 30 (C): H 8.562 8.562 8.623 -0.061 RESID 31 (F): HA 4.755 4.755 4.888 -0.133 RESID 31 (F): H 9.083 9.083 8.446 0.637 RESID 32 (Y): HA 4.938 4.938 4.926 0.012 RESID 32 (Y): H 8.682 8.682 8.475 0.207 RESID 33 (P): HA 4.482 4.482 4.616 -0.134 RESID 34 (E): HA 4.300 4.300 4.109 0.191 RESID 34 (E): H 8.529 8.529 8.701 -0.172 RESID 35 (G): H 8.253 8.253 8.024 0.229 RESID 36 (E): HA 4.214 4.214 4.514 -0.300 RESID 36 (E): H 8.174 8.174 8.028 0.146 RESID 37 (D): HA 4.507 4.507 4.725 -0.218 RESID 37 (D): H 8.339 8.339 8.802 -0.463 RESID 38 (K): HA 4.450 4.450 4.671 -0.221 RESID 38 (K): H 7.963 7.963 8.148 -0.185 RESID 39 (T): HA 4.311 4.311 4.501 -0.190 RESID 39 (T): H 7.944 7.944 7.568 0.376 RESID 40 (E): HA 3.887 3.887 4.494 -0.607 RESID 40 (E): H 8.409 8.409 8.392 0.017 RESID 41 (V): HA 4.050 4.050 4.120 -0.070 RESID 41 (V): H 8.380 8.380 8.607 -0.227 RESID 42 (C): HA 5.754 5.754 5.345 0.409 RESID 42 (C): H 8.718 8.718 8.945 -0.227 RESID 43 (S): HA 5.198 5.198 5.370 -0.172 RESID 43 (S): H 8.833 8.833 9.009 -0.176 RESID 44 (C): HA 5.215 5.215 5.484 -0.269 RESID 44 (C): H 7.931 7.931 8.753 -0.822 RESID 45 (Q): HA 4.655 4.655 4.807 -0.152 RESID 45 (Q): H 9.842 9.842 9.236 0.606 RESID 46 (Q): HA 4.727 4.727 4.655 0.072 RESID 46 (Q): H 8.887 8.887 8.592 0.295 RESID 47 (P): HA 4.390 4.390 4.273 0.117 RESID 48 (K): HA 4.242 4.242 4.030 0.212 RESID 48 (K): H 8.376 8.376 8.039 0.337 RESID 49 (S): HA 4.343 4.343 4.542 -0.199 RESID 49 (S): H 8.187 8.187 8.638 -0.451 RESID 50 (H): HA 4.677 4.677 4.289 0.388 RESID 50 (H): H 8.496 8.496 8.099 0.397 RESID 51 (K): HA 4.264 4.264 4.372 -0.108 RESID 51 (K): H 8.287 8.287 7.994 0.293 RESID 52 (I): HA 4.100 4.100 4.105 -0.005 RESID 52 (I): H 8.173 8.173 8.424 -0.251 RESID 53 (A): HA 4.284 4.284 4.525 -0.241 RESID 53 (A): H 8.322 8.322 8.646 -0.324 RESID 54 (E): HA 4.272 4.272 4.450 -0.178 RESID 54 (E): H 8.206 8.206 8.283 -0.077 RESID 55 (K): HA 4.270 4.270 4.315 -0.045 RESID 55 (K): H 8.287 8.287 8.391 -0.104 RESID 56 (I): HA 4.108 4.108 4.276 -0.168 RESID 56 (I): H 8.157 8.157 8.261 -0.104 RESID 57 (I): HA 4.122 4.122 3.994 0.128 RESID 57 (I): H 8.192 8.192 8.323 -0.131 RESID 58 (D): HA 4.640 4.640 4.905 -0.265 RESID 58 (D): H 8.408 8.408 8.494 -0.086 RESID 59 (K): HA 4.218 4.218 4.476 -0.258 RESID 59 (K): H 8.254 8.254 8.404 -0.150 RESID 60 (A): HA 4.262 4.262 4.406 -0.144 RESID 60 (A): H 8.183 8.183 8.345 -0.162 RESID 61 (K): HA 4.335 4.335 4.513 -0.178 RESID 61 (K): H 8.175 8.175 8.438 -0.263 RESID 62 (T): HA 4.374 4.374 4.480 -0.106 RESID 62 (T): H 8.105 8.105 8.346 -0.241 RESID 63 (T): HA 4.334 4.334 4.540 -0.206 RESID 63 (T): H 8.068 8.068 8.346 -0.278 N HA C CA CB H RESID 3 (A): ----- 0.113 ----- ----- ----- 0.397 RESID 4 (C): ----- -0.054 ----- ----- ----- 0.791 RESID 5 (T): ----- 0.158 ----- ----- ----- 0.767 RESID 6 (P): ----- 0.171 ----- ----- ----- ----- RESID 7 (L): ----- -1.260 ----- ----- ----- -0.522 RESID 8 (L): ----- -0.176 ----- ----- ----- 0.521 RESID 9 (H): ----- -0.095 ----- ----- ----- 0.257 RESID 10 (D): ----- -0.395 ----- ----- ----- -0.234 RESID 11 (C): ----- 0.098 ----- ----- ----- -0.349 RESID 12 (S): ----- 0.656 ----- ----- ----- 0.515 RESID 13 (H): ----- 0.200 ----- ----- ----- 0.095 RESID 14 (D): ----- -0.213 ----- ----- ----- -0.691 RESID 15 (R): ----- 0.263 ----- ----- ----- 0.638 RESID 16 (H): ----- 0.412 ----- ----- ----- -0.108 RESID 17 (S): ----- 0.015 ----- ----- ----- -0.417 RESID 18 (C): ----- 0.666 ----- ----- ----- 1.215 RESID 19 (C): ----- -0.077 ----- ----- ----- 0.644 RESID 20 (R): ----- -1.036 ----- ----- ----- -0.407 RESID 21 (G): ----- ----- ----- ----- ----- 0.011 RESID 22 (D): ----- -0.075 ----- ----- ----- 0.519 RESID 23 (M): ----- -0.119 ----- ----- ----- 0.512 RESID 24 (F): ----- 0.054 ----- ----- ----- 0.077 RESID 25 (K): ----- -0.579 ----- ----- ----- 0.191 RESID 26 (Y): ----- 0.293 ----- ----- ----- -0.947 RESID 27 (V): ----- -0.031 ----- ----- ----- 0.249 RESID 28 (C): ----- -0.673 ----- ----- ----- -0.014 RESID 29 (D): ----- -0.071 ----- ----- ----- -0.089 RESID 30 (C): ----- 0.569 ----- ----- ----- -0.061 RESID 31 (F): ----- -0.133 ----- ----- ----- 0.637 RESID 32 (Y): ----- 0.012 ----- ----- ----- 0.207 RESID 33 (P): ----- -0.134 ----- ----- ----- ----- RESID 34 (E): ----- 0.191 ----- ----- ----- -0.172 RESID 35 (G): ----- ----- ----- ----- ----- 0.229 RESID 36 (E): ----- -0.300 ----- ----- ----- 0.146 RESID 37 (D): ----- -0.218 ----- ----- ----- -0.463 RESID 38 (K): ----- -0.221 ----- ----- ----- -0.185 RESID 39 (T): ----- -0.190 ----- ----- ----- 0.376 RESID 40 (E): ----- -0.607 ----- ----- ----- 0.017 RESID 41 (V): ----- -0.070 ----- ----- ----- -0.227 RESID 42 (C): ----- 0.409 ----- ----- ----- -0.227 RESID 43 (S): ----- -0.172 ----- ----- ----- -0.176 RESID 44 (C): ----- -0.269 ----- ----- ----- -0.822 RESID 45 (Q): ----- -0.152 ----- ----- ----- 0.606 RESID 46 (Q): ----- 0.072 ----- ----- ----- 0.295 RESID 47 (P): ----- 0.117 ----- ----- ----- ----- RESID 48 (K): ----- 0.212 ----- ----- ----- 0.337 RESID 49 (S): ----- -0.199 ----- ----- ----- -0.451 RESID 50 (H): ----- 0.388 ----- ----- ----- 0.397 RESID 51 (K): ----- -0.108 ----- ----- ----- 0.293 RESID 52 (I): ----- -0.005 ----- ----- ----- -0.251 RESID 53 (A): ----- -0.241 ----- ----- ----- -0.324 RESID 54 (E): ----- -0.178 ----- ----- ----- -0.077 RESID 55 (K): ----- -0.045 ----- ----- ----- -0.104 RESID 56 (I): ----- -0.168 ----- ----- ----- -0.104 RESID 57 (I): ----- 0.128 ----- ----- ----- -0.131 RESID 58 (D): ----- -0.265 ----- ----- ----- -0.086 RESID 59 (K): ----- -0.258 ----- ----- ----- -0.150 RESID 60 (A): ----- -0.144 ----- ----- ----- -0.162 RESID 61 (K): ----- -0.178 ----- ----- ----- -0.263 RESID 62 (T): ----- -0.106 ----- ----- ----- -0.241 RESID 63 (T): ----- -0.206 ----- ----- ----- -0.278 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 64 Average Difference: 0.059 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 59 Average Difference: -0.037 +/- 0.421 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.167 0.121 RESID 2 (K): H 8.518 8.518 8.424 0.094 RESID 3 (A): HA 4.387 4.387 4.178 0.209 RESID 3 (A): H 8.409 8.409 7.997 0.412 RESID 4 (C): HA 4.859 4.859 5.059 -0.200 RESID 4 (C): H 8.191 8.191 7.485 0.706 RESID 5 (T): HA 4.447 4.447 4.298 0.149 RESID 5 (T): H 9.026 9.026 8.267 0.759 RESID 6 (P): HA 4.240 4.240 4.085 0.155 RESID 7 (L): HA 3.203 3.203 4.368 -1.165 RESID 7 (L): H 7.703 7.703 8.179 -0.476 RESID 8 (L): HA 3.822 3.822 4.054 -0.232 RESID 8 (L): H 9.450 9.450 8.909 0.541 RESID 9 (H): HA 4.719 4.719 4.784 -0.065 RESID 9 (H): H 8.125 8.125 7.827 0.298 RESID 10 (D): HA 4.851 4.851 5.165 -0.314 RESID 10 (D): H 8.368 8.368 8.533 -0.165 RESID 11 (C): HA 5.119 5.119 4.913 0.206 RESID 11 (C): H 8.035 8.035 8.394 -0.359 RESID 12 (S): HA 4.698 4.698 4.063 0.635 RESID 12 (S): H 8.785 8.785 8.297 0.488 RESID 13 (H): HA 4.622 4.622 4.348 0.274 RESID 13 (H): H 8.595 8.595 8.267 0.328 RESID 14 (D): HA 4.675 4.675 4.761 -0.086 RESID 14 (D): H 7.284 7.284 7.751 -0.467 RESID 15 (R): HA 4.672 4.672 4.159 0.513 RESID 15 (R): H 9.017 9.017 8.561 0.456 RESID 16 (H): HA 5.042 5.042 4.745 0.297 RESID 16 (H): H 8.529 8.529 8.198 0.331 RESID 17 (S): HA 4.472 4.472 4.384 0.088 RESID 17 (S): H 7.481 7.481 7.747 -0.266 RESID 18 (C): HA 5.052 5.052 4.422 0.630 RESID 18 (C): H 8.713 8.713 7.542 1.171 RESID 19 (C): HA 4.477 4.477 4.628 -0.151 RESID 19 (C): H 8.935 8.935 8.342 0.593 RESID 20 (R): HA 4.162 4.162 4.592 -0.430 RESID 20 (R): H 8.186 8.186 8.447 -0.261 RESID 21 (G): H 7.686 7.686 8.180 -0.494 RESID 22 (D): HA 4.299 4.299 4.588 -0.289 RESID 22 (D): H 8.447 8.447 8.348 0.099 RESID 23 (M): HA 4.354 4.354 4.375 -0.021 RESID 23 (M): H 8.219 8.219 7.842 0.377 RESID 24 (F): HA 4.742 4.742 4.605 0.137 RESID 24 (F): H 7.225 7.225 7.640 -0.415 RESID 25 (K): HA 4.091 4.091 4.724 -0.633 RESID 25 (K): H 8.502 8.502 8.532 -0.030 RESID 26 (Y): HA 5.057 5.057 4.763 0.294 RESID 26 (Y): H 7.625 7.625 8.591 -0.966 RESID 27 (V): HA 4.457 4.457 4.561 -0.104 RESID 27 (V): H 9.082 9.082 8.928 0.154 RESID 28 (C): HA 4.693 4.693 5.416 -0.723 RESID 28 (C): H 8.824 8.824 8.873 -0.049 RESID 29 (D): HA 4.933 4.933 5.018 -0.085 RESID 29 (D): H 8.615 8.615 8.693 -0.078 RESID 30 (C): HA 5.780 5.780 5.230 0.550 RESID 30 (C): H 8.562 8.562 8.518 0.044 RESID 31 (F): HA 4.755 4.755 4.893 -0.138 RESID 31 (F): H 9.083 9.083 8.420 0.663 RESID 32 (Y): HA 4.938 4.938 4.893 0.045 RESID 32 (Y): H 8.682 8.682 8.432 0.250 RESID 33 (P): HA 4.482 4.482 4.514 -0.032 RESID 34 (E): HA 4.300 4.300 4.110 0.190 RESID 34 (E): H 8.529 8.529 8.623 -0.094 RESID 35 (G): H 8.253 8.253 8.018 0.235 RESID 36 (E): HA 4.214 4.214 4.529 -0.315 RESID 36 (E): H 8.174 8.174 7.978 0.196 RESID 37 (D): HA 4.507 4.507 4.762 -0.255 RESID 37 (D): H 8.339 8.339 8.688 -0.349 RESID 38 (K): HA 4.450 4.450 4.510 -0.060 RESID 38 (K): H 7.963 7.963 7.926 0.037 RESID 39 (T): HA 4.311 4.311 4.552 -0.241 RESID 39 (T): H 7.944 7.944 7.684 0.260 RESID 40 (E): HA 3.887 3.887 4.533 -0.646 RESID 40 (E): H 8.409 8.409 8.424 -0.015 RESID 41 (V): HA 4.050 4.050 4.002 0.048 RESID 41 (V): H 8.380 8.380 8.532 -0.152 RESID 42 (C): HA 5.754 5.754 5.404 0.350 RESID 42 (C): H 8.718 8.718 8.879 -0.161 RESID 43 (S): HA 5.198 5.198 5.380 -0.182 RESID 43 (S): H 8.833 8.833 9.069 -0.236 RESID 44 (C): HA 5.215 5.215 5.472 -0.257 RESID 44 (C): H 7.931 7.931 8.762 -0.831 RESID 45 (Q): HA 4.655 4.655 4.826 -0.171 RESID 45 (Q): H 9.842 9.842 9.278 0.564 RESID 46 (Q): HA 4.727 4.727 4.632 0.095 RESID 46 (Q): H 8.887 8.887 8.621 0.266 RESID 47 (P): HA 4.390 4.390 4.377 0.013 RESID 48 (K): HA 4.242 4.242 4.470 -0.228 RESID 48 (K): H 8.376 8.376 7.831 0.545 RESID 49 (S): HA 4.343 4.343 4.427 -0.084 RESID 49 (S): H 8.187 8.187 8.673 -0.486 RESID 50 (H): HA 4.677 4.677 4.361 0.316 RESID 50 (H): H 8.496 8.496 8.739 -0.243 RESID 51 (K): HA 4.264 4.264 4.173 0.091 RESID 51 (K): H 8.287 8.287 7.870 0.417 RESID 52 (I): HA 4.100 4.100 4.020 0.080 RESID 52 (I): H 8.173 8.173 8.272 -0.099 RESID 53 (A): HA 4.284 4.284 4.502 -0.218 RESID 53 (A): H 8.322 8.322 8.097 0.225 RESID 54 (E): HA 4.272 4.272 4.171 0.101 RESID 54 (E): H 8.206 8.206 8.422 -0.216 RESID 55 (K): HA 4.270 4.270 4.543 -0.273 RESID 55 (K): H 8.287 8.287 8.375 -0.088 RESID 56 (I): HA 4.108 4.108 4.240 -0.132 RESID 56 (I): H 8.157 8.157 8.457 -0.300 RESID 57 (I): HA 4.122 4.122 3.929 0.193 RESID 57 (I): H 8.192 8.192 8.433 -0.241 RESID 58 (D): HA 4.640 4.640 4.824 -0.184 RESID 58 (D): H 8.408 8.408 8.357 0.051 RESID 59 (K): HA 4.218 4.218 4.262 -0.044 RESID 59 (K): H 8.254 8.254 8.338 -0.084 RESID 60 (A): HA 4.262 4.262 4.474 -0.212 RESID 60 (A): H 8.183 8.183 8.240 -0.057 RESID 61 (K): HA 4.335 4.335 4.561 -0.226 RESID 61 (K): H 8.175 8.175 8.256 -0.081 RESID 62 (T): HA 4.374 4.374 4.290 0.084 RESID 62 (T): H 8.105 8.105 8.347 -0.242 RESID 63 (T): HA 4.334 4.334 4.551 -0.217 RESID 63 (T): H 8.068 8.068 8.203 -0.135 N HA C CA CB H RESID 3 (A): ----- 0.209 ----- ----- ----- 0.412 RESID 4 (C): ----- -0.200 ----- ----- ----- 0.706 RESID 5 (T): ----- 0.149 ----- ----- ----- 0.759 RESID 6 (P): ----- 0.155 ----- ----- ----- ----- RESID 7 (L): ----- -1.165 ----- ----- ----- -0.476 RESID 8 (L): ----- -0.232 ----- ----- ----- 0.541 RESID 9 (H): ----- -0.065 ----- ----- ----- 0.298 RESID 10 (D): ----- -0.314 ----- ----- ----- -0.165 RESID 11 (C): ----- 0.206 ----- ----- ----- -0.359 RESID 12 (S): ----- 0.635 ----- ----- ----- 0.488 RESID 13 (H): ----- 0.274 ----- ----- ----- 0.328 RESID 14 (D): ----- -0.086 ----- ----- ----- -0.467 RESID 15 (R): ----- 0.513 ----- ----- ----- 0.456 RESID 16 (H): ----- 0.297 ----- ----- ----- 0.331 RESID 17 (S): ----- 0.088 ----- ----- ----- -0.266 RESID 18 (C): ----- 0.630 ----- ----- ----- 1.171 RESID 19 (C): ----- -0.151 ----- ----- ----- 0.593 RESID 20 (R): ----- -0.430 ----- ----- ----- -0.261 RESID 21 (G): ----- ----- ----- ----- ----- -0.494 RESID 22 (D): ----- -0.289 ----- ----- ----- 0.099 RESID 23 (M): ----- -0.021 ----- ----- ----- 0.377 RESID 24 (F): ----- 0.137 ----- ----- ----- -0.415 RESID 25 (K): ----- -0.633 ----- ----- ----- -0.030 RESID 26 (Y): ----- 0.294 ----- ----- ----- -0.966 RESID 27 (V): ----- -0.104 ----- ----- ----- 0.154 RESID 28 (C): ----- -0.723 ----- ----- ----- -0.049 RESID 29 (D): ----- -0.085 ----- ----- ----- -0.078 RESID 30 (C): ----- 0.550 ----- ----- ----- 0.044 RESID 31 (F): ----- -0.138 ----- ----- ----- 0.663 RESID 32 (Y): ----- 0.045 ----- ----- ----- 0.250 RESID 33 (P): ----- -0.032 ----- ----- ----- ----- RESID 34 (E): ----- 0.190 ----- ----- ----- -0.094 RESID 35 (G): ----- ----- ----- ----- ----- 0.235 RESID 36 (E): ----- -0.315 ----- ----- ----- 0.196 RESID 37 (D): ----- -0.255 ----- ----- ----- -0.349 RESID 38 (K): ----- -0.060 ----- ----- ----- 0.037 RESID 39 (T): ----- -0.241 ----- ----- ----- 0.260 RESID 40 (E): ----- -0.646 ----- ----- ----- -0.015 RESID 41 (V): ----- 0.048 ----- ----- ----- -0.152 RESID 42 (C): ----- 0.350 ----- ----- ----- -0.161 RESID 43 (S): ----- -0.182 ----- ----- ----- -0.236 RESID 44 (C): ----- -0.257 ----- ----- ----- -0.831 RESID 45 (Q): ----- -0.171 ----- ----- ----- 0.564 RESID 46 (Q): ----- 0.095 ----- ----- ----- 0.266 RESID 47 (P): ----- 0.013 ----- ----- ----- ----- RESID 48 (K): ----- -0.228 ----- ----- ----- 0.545 RESID 49 (S): ----- -0.084 ----- ----- ----- -0.486 RESID 50 (H): ----- 0.316 ----- ----- ----- -0.243 RESID 51 (K): ----- 0.091 ----- ----- ----- 0.417 RESID 52 (I): ----- 0.080 ----- ----- ----- -0.099 RESID 53 (A): ----- -0.218 ----- ----- ----- 0.225 RESID 54 (E): ----- 0.101 ----- ----- ----- -0.216 RESID 55 (K): ----- -0.273 ----- ----- ----- -0.088 RESID 56 (I): ----- -0.132 ----- ----- ----- -0.300 RESID 57 (I): ----- 0.193 ----- ----- ----- -0.241 RESID 58 (D): ----- -0.184 ----- ----- ----- 0.051 RESID 59 (K): ----- -0.044 ----- ----- ----- -0.084 RESID 60 (A): ----- -0.212 ----- ----- ----- -0.057 RESID 61 (K): ----- -0.226 ----- ----- ----- -0.081 RESID 62 (T): ----- 0.084 ----- ----- ----- -0.242 RESID 63 (T): ----- -0.217 ----- ----- ----- -0.135 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 64 Average Difference: 0.056 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 59 Average Difference: -0.041 +/- 0.400 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.558 -0.270 RESID 2 (K): H 8.518 8.518 8.482 0.036 RESID 3 (A): HA 4.387 4.387 4.194 0.193 RESID 3 (A): H 8.409 8.409 8.464 -0.055 RESID 4 (C): HA 4.859 4.859 5.049 -0.190 RESID 4 (C): H 8.191 8.191 7.692 0.499 RESID 5 (T): HA 4.447 4.447 4.337 0.110 RESID 5 (T): H 9.026 9.026 8.212 0.814 RESID 6 (P): HA 4.240 4.240 4.058 0.182 RESID 7 (L): HA 3.203 3.203 4.462 -1.259 RESID 7 (L): H 7.703 7.703 8.245 -0.542 RESID 8 (L): HA 3.822 3.822 4.046 -0.224 RESID 8 (L): H 9.450 9.450 9.108 0.342 RESID 9 (H): HA 4.719 4.719 4.799 -0.080 RESID 9 (H): H 8.125 8.125 7.842 0.283 RESID 10 (D): HA 4.851 4.851 5.080 -0.229 RESID 10 (D): H 8.368 8.368 8.537 -0.169 RESID 11 (C): HA 5.119 5.119 5.022 0.097 RESID 11 (C): H 8.035 8.035 8.259 -0.224 RESID 12 (S): HA 4.698 4.698 3.976 0.722 RESID 12 (S): H 8.785 8.785 8.130 0.655 RESID 13 (H): HA 4.622 4.622 4.417 0.205 RESID 13 (H): H 8.595 8.595 8.486 0.109 RESID 14 (D): HA 4.675 4.675 4.760 -0.085 RESID 14 (D): H 7.284 7.284 7.682 -0.398 RESID 15 (R): HA 4.672 4.672 4.152 0.520 RESID 15 (R): H 9.017 9.017 8.508 0.509 RESID 16 (H): HA 5.042 5.042 4.843 0.199 RESID 16 (H): H 8.529 8.529 8.208 0.321 RESID 17 (S): HA 4.472 4.472 4.554 -0.082 RESID 17 (S): H 7.481 7.481 7.671 -0.190 RESID 18 (C): HA 5.052 5.052 4.465 0.587 RESID 18 (C): H 8.713 8.713 7.686 1.027 RESID 19 (C): HA 4.477 4.477 4.635 -0.158 RESID 19 (C): H 8.935 8.935 8.248 0.687 RESID 20 (R): HA 4.162 4.162 4.610 -0.448 RESID 20 (R): H 8.186 8.186 8.591 -0.405 RESID 21 (G): H 7.686 7.686 8.124 -0.438 RESID 22 (D): HA 4.299 4.299 4.562 -0.263 RESID 22 (D): H 8.447 8.447 8.296 0.151 RESID 23 (M): HA 4.354 4.354 4.617 -0.263 RESID 23 (M): H 8.219 8.219 7.873 0.346 RESID 24 (F): HA 4.742 4.742 4.547 0.195 RESID 24 (F): H 7.225 7.225 7.883 -0.658 RESID 25 (K): HA 4.091 4.091 4.718 -0.627 RESID 25 (K): H 8.502 8.502 8.206 0.296 RESID 26 (Y): HA 5.057 5.057 4.763 0.294 RESID 26 (Y): H 7.625 7.625 8.568 -0.943 RESID 27 (V): HA 4.457 4.457 4.543 -0.086 RESID 27 (V): H 9.082 9.082 8.708 0.374 RESID 28 (C): HA 4.693 4.693 5.334 -0.641 RESID 28 (C): H 8.824 8.824 8.769 0.055 RESID 29 (D): HA 4.933 4.933 4.895 0.038 RESID 29 (D): H 8.615 8.615 8.887 -0.272 RESID 30 (C): HA 5.780 5.780 5.188 0.592 RESID 30 (C): H 8.562 8.562 8.645 -0.083 RESID 31 (F): HA 4.755 4.755 4.850 -0.095 RESID 31 (F): H 9.083 9.083 8.379 0.704 RESID 32 (Y): HA 4.938 4.938 5.012 -0.074 RESID 32 (Y): H 8.682 8.682 8.491 0.191 RESID 33 (P): HA 4.482 4.482 4.610 -0.128 RESID 34 (E): HA 4.300 4.300 4.108 0.192 RESID 34 (E): H 8.529 8.529 8.662 -0.133 RESID 35 (G): H 8.253 8.253 7.890 0.363 RESID 36 (E): HA 4.214 4.214 4.317 -0.103 RESID 36 (E): H 8.174 8.174 8.257 -0.083 RESID 37 (D): HA 4.507 4.507 4.690 -0.183 RESID 37 (D): H 8.339 8.339 8.509 -0.170 RESID 38 (K): HA 4.450 4.450 4.456 -0.006 RESID 38 (K): H 7.963 7.963 7.800 0.163 RESID 39 (T): HA 4.311 4.311 4.294 0.017 RESID 39 (T): H 7.944 7.944 7.912 0.032 RESID 40 (E): HA 3.887 3.887 4.356 -0.469 RESID 40 (E): H 8.409 8.409 8.278 0.131 RESID 41 (V): HA 4.050 4.050 4.075 -0.025 RESID 41 (V): H 8.380 8.380 8.670 -0.290 RESID 42 (C): HA 5.754 5.754 5.281 0.473 RESID 42 (C): H 8.718 8.718 8.769 -0.051 RESID 43 (S): HA 5.198 5.198 5.309 -0.111 RESID 43 (S): H 8.833 8.833 9.033 -0.200 RESID 44 (C): HA 5.215 5.215 5.480 -0.265 RESID 44 (C): H 7.931 7.931 8.896 -0.965 RESID 45 (Q): HA 4.655 4.655 4.846 -0.191 RESID 45 (Q): H 9.842 9.842 9.290 0.552 RESID 46 (Q): HA 4.727 4.727 4.782 -0.055 RESID 46 (Q): H 8.887 8.887 8.789 0.098 RESID 47 (P): HA 4.390 4.390 4.289 0.101 RESID 48 (K): HA 4.242 4.242 4.518 -0.276 RESID 48 (K): H 8.376 8.376 7.914 0.462 RESID 49 (S): HA 4.343 4.343 4.777 -0.434 RESID 49 (S): H 8.187 8.187 8.309 -0.122 RESID 50 (H): HA 4.677 4.677 4.353 0.324 RESID 50 (H): H 8.496 8.496 8.254 0.242 RESID 51 (K): HA 4.264 4.264 3.817 0.447 RESID 51 (K): H 8.287 8.287 7.504 0.783 RESID 52 (I): HA 4.100 4.100 4.087 0.013 RESID 52 (I): H 8.173 8.173 7.654 0.519 RESID 53 (A): HA 4.284 4.284 4.374 -0.090 RESID 53 (A): H 8.322 8.322 8.268 0.054 RESID 54 (E): HA 4.272 4.272 4.478 -0.206 RESID 54 (E): H 8.206 8.206 8.371 -0.165 RESID 55 (K): HA 4.270 4.270 4.188 0.082 RESID 55 (K): H 8.287 8.287 8.252 0.035 RESID 56 (I): HA 4.108 4.108 4.187 -0.079 RESID 56 (I): H 8.157 8.157 8.198 -0.041 RESID 57 (I): HA 4.122 4.122 4.051 0.071 RESID 57 (I): H 8.192 8.192 8.400 -0.208 RESID 58 (D): HA 4.640 4.640 4.451 0.189 RESID 58 (D): H 8.408 8.408 8.698 -0.290 RESID 59 (K): HA 4.218 4.218 4.119 0.099 RESID 59 (K): H 8.254 8.254 7.871 0.383 RESID 60 (A): HA 4.262 4.262 4.264 -0.002 RESID 60 (A): H 8.183 8.183 8.746 -0.563 RESID 61 (K): HA 4.335 4.335 4.487 -0.152 RESID 61 (K): H 8.175 8.175 7.888 0.287 RESID 62 (T): HA 4.374 4.374 4.346 0.028 RESID 62 (T): H 8.105 8.105 8.245 -0.140 RESID 63 (T): HA 4.334 4.334 4.197 0.137 RESID 63 (T): H 8.068 8.068 8.328 -0.260 N HA C CA CB H RESID 3 (A): ----- 0.193 ----- ----- ----- -0.055 RESID 4 (C): ----- -0.190 ----- ----- ----- 0.499 RESID 5 (T): ----- 0.110 ----- ----- ----- 0.814 RESID 6 (P): ----- 0.182 ----- ----- ----- ----- RESID 7 (L): ----- -1.259 ----- ----- ----- -0.542 RESID 8 (L): ----- -0.224 ----- ----- ----- 0.342 RESID 9 (H): ----- -0.080 ----- ----- ----- 0.283 RESID 10 (D): ----- -0.229 ----- ----- ----- -0.169 RESID 11 (C): ----- 0.097 ----- ----- ----- -0.224 RESID 12 (S): ----- 0.722 ----- ----- ----- 0.655 RESID 13 (H): ----- 0.205 ----- ----- ----- 0.109 RESID 14 (D): ----- -0.085 ----- ----- ----- -0.398 RESID 15 (R): ----- 0.520 ----- ----- ----- 0.509 RESID 16 (H): ----- 0.199 ----- ----- ----- 0.321 RESID 17 (S): ----- -0.082 ----- ----- ----- -0.190 RESID 18 (C): ----- 0.587 ----- ----- ----- 1.027 RESID 19 (C): ----- -0.158 ----- ----- ----- 0.687 RESID 20 (R): ----- -0.448 ----- ----- ----- -0.405 RESID 21 (G): ----- ----- ----- ----- ----- -0.438 RESID 22 (D): ----- -0.263 ----- ----- ----- 0.151 RESID 23 (M): ----- -0.263 ----- ----- ----- 0.346 RESID 24 (F): ----- 0.195 ----- ----- ----- -0.658 RESID 25 (K): ----- -0.627 ----- ----- ----- 0.296 RESID 26 (Y): ----- 0.294 ----- ----- ----- -0.943 RESID 27 (V): ----- -0.086 ----- ----- ----- 0.374 RESID 28 (C): ----- -0.641 ----- ----- ----- 0.055 RESID 29 (D): ----- 0.038 ----- ----- ----- -0.272 RESID 30 (C): ----- 0.592 ----- ----- ----- -0.083 RESID 31 (F): ----- -0.095 ----- ----- ----- 0.704 RESID 32 (Y): ----- -0.074 ----- ----- ----- 0.191 RESID 33 (P): ----- -0.128 ----- ----- ----- ----- RESID 34 (E): ----- 0.192 ----- ----- ----- -0.133 RESID 35 (G): ----- ----- ----- ----- ----- 0.363 RESID 36 (E): ----- -0.103 ----- ----- ----- -0.083 RESID 37 (D): ----- -0.183 ----- ----- ----- -0.170 RESID 38 (K): ----- -0.006 ----- ----- ----- 0.163 RESID 39 (T): ----- 0.017 ----- ----- ----- 0.032 RESID 40 (E): ----- -0.469 ----- ----- ----- 0.131 RESID 41 (V): ----- -0.025 ----- ----- ----- -0.290 RESID 42 (C): ----- 0.473 ----- ----- ----- -0.051 RESID 43 (S): ----- -0.111 ----- ----- ----- -0.200 RESID 44 (C): ----- -0.265 ----- ----- ----- -0.965 RESID 45 (Q): ----- -0.191 ----- ----- ----- 0.552 RESID 46 (Q): ----- -0.055 ----- ----- ----- 0.098 RESID 47 (P): ----- 0.101 ----- ----- ----- ----- RESID 48 (K): ----- -0.276 ----- ----- ----- 0.462 RESID 49 (S): ----- -0.434 ----- ----- ----- -0.122 RESID 50 (H): ----- 0.324 ----- ----- ----- 0.242 RESID 51 (K): ----- 0.447 ----- ----- ----- 0.783 RESID 52 (I): ----- 0.013 ----- ----- ----- 0.519 RESID 53 (A): ----- -0.090 ----- ----- ----- 0.054 RESID 54 (E): ----- -0.206 ----- ----- ----- -0.165 RESID 55 (K): ----- 0.082 ----- ----- ----- 0.035 RESID 56 (I): ----- -0.079 ----- ----- ----- -0.041 RESID 57 (I): ----- 0.071 ----- ----- ----- -0.208 RESID 58 (D): ----- 0.189 ----- ----- ----- -0.290 RESID 59 (K): ----- 0.099 ----- ----- ----- 0.383 RESID 60 (A): ----- -0.002 ----- ----- ----- -0.563 RESID 61 (K): ----- -0.152 ----- ----- ----- 0.287 RESID 62 (T): ----- 0.028 ----- ----- ----- -0.140 RESID 63 (T): ----- 0.137 ----- ----- ----- -0.260 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 64 Average Difference: 0.040 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 59 Average Difference: -0.058 +/- 0.416 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.357 -0.069 RESID 2 (K): H 8.518 8.518 8.052 0.466 RESID 3 (A): HA 4.387 4.387 4.507 -0.120 RESID 3 (A): H 8.409 8.409 8.434 -0.025 RESID 4 (C): HA 4.859 4.859 4.976 -0.117 RESID 4 (C): H 8.191 8.191 7.855 0.336 RESID 5 (T): HA 4.447 4.447 4.343 0.104 RESID 5 (T): H 9.026 9.026 8.252 0.774 RESID 6 (P): HA 4.240 4.240 4.056 0.184 RESID 7 (L): HA 3.203 3.203 4.416 -1.213 RESID 7 (L): H 7.703 7.703 8.232 -0.529 RESID 8 (L): HA 3.822 3.822 4.045 -0.223 RESID 8 (L): H 9.450 9.450 8.930 0.520 RESID 9 (H): HA 4.719 4.719 4.847 -0.128 RESID 9 (H): H 8.125 8.125 7.866 0.259 RESID 10 (D): HA 4.851 4.851 4.981 -0.130 RESID 10 (D): H 8.368 8.368 8.474 -0.106 RESID 11 (C): HA 5.119 5.119 4.849 0.270 RESID 11 (C): H 8.035 8.035 8.268 -0.233 RESID 12 (S): HA 4.698 4.698 4.071 0.627 RESID 12 (S): H 8.785 8.785 8.164 0.621 RESID 13 (H): HA 4.622 4.622 4.318 0.304 RESID 13 (H): H 8.595 8.595 8.293 0.302 RESID 14 (D): HA 4.675 4.675 4.766 -0.091 RESID 14 (D): H 7.284 7.284 7.664 -0.380 RESID 15 (R): HA 4.672 4.672 4.234 0.438 RESID 15 (R): H 9.017 9.017 8.667 0.350 RESID 16 (H): HA 5.042 5.042 4.750 0.292 RESID 16 (H): H 8.529 8.529 8.242 0.287 RESID 17 (S): HA 4.472 4.472 4.432 0.040 RESID 17 (S): H 7.481 7.481 7.518 -0.037 RESID 18 (C): HA 5.052 5.052 4.375 0.677 RESID 18 (C): H 8.713 8.713 7.632 1.081 RESID 19 (C): HA 4.477 4.477 4.598 -0.121 RESID 19 (C): H 8.935 8.935 8.290 0.645 RESID 20 (R): HA 4.162 4.162 4.578 -0.416 RESID 20 (R): H 8.186 8.186 8.567 -0.381 RESID 21 (G): H 7.686 7.686 8.086 -0.400 RESID 22 (D): HA 4.299 4.299 4.494 -0.195 RESID 22 (D): H 8.447 8.447 8.625 -0.178 RESID 23 (M): HA 4.354 4.354 4.449 -0.095 RESID 23 (M): H 8.219 8.219 7.863 0.356 RESID 24 (F): HA 4.742 4.742 4.540 0.202 RESID 24 (F): H 7.225 7.225 7.774 -0.549 RESID 25 (K): HA 4.091 4.091 4.759 -0.668 RESID 25 (K): H 8.502 8.502 8.429 0.073 RESID 26 (Y): HA 5.057 5.057 4.794 0.263 RESID 26 (Y): H 7.625 7.625 8.621 -0.996 RESID 27 (V): HA 4.457 4.457 4.538 -0.081 RESID 27 (V): H 9.082 9.082 8.900 0.182 RESID 28 (C): HA 4.693 4.693 5.410 -0.717 RESID 28 (C): H 8.824 8.824 8.889 -0.065 RESID 29 (D): HA 4.933 4.933 5.030 -0.097 RESID 29 (D): H 8.615 8.615 8.713 -0.098 RESID 30 (C): HA 5.780 5.780 5.337 0.443 RESID 30 (C): H 8.562 8.562 8.701 -0.140 RESID 31 (F): HA 4.755 4.755 4.794 -0.039 RESID 31 (F): H 9.083 9.083 8.489 0.594 RESID 32 (Y): HA 4.938 4.938 4.893 0.045 RESID 32 (Y): H 8.682 8.682 8.348 0.334 RESID 33 (P): HA 4.482 4.482 4.577 -0.095 RESID 34 (E): HA 4.300 4.300 4.115 0.185 RESID 34 (E): H 8.529 8.529 8.614 -0.085 RESID 35 (G): H 8.253 8.253 8.088 0.165 RESID 36 (E): HA 4.214 4.214 4.506 -0.292 RESID 36 (E): H 8.174 8.174 7.879 0.295 RESID 37 (D): HA 4.507 4.507 4.639 -0.132 RESID 37 (D): H 8.339 8.339 8.780 -0.441 RESID 38 (K): HA 4.450 4.450 4.577 -0.127 RESID 38 (K): H 7.963 7.963 7.909 0.054 RESID 39 (T): HA 4.311 4.311 4.490 -0.179 RESID 39 (T): H 7.944 7.944 7.565 0.379 RESID 40 (E): HA 3.887 3.887 4.559 -0.672 RESID 40 (E): H 8.409 8.409 8.507 -0.098 RESID 41 (V): HA 4.050 4.050 3.995 0.055 RESID 41 (V): H 8.380 8.380 8.547 -0.167 RESID 42 (C): HA 5.754 5.754 5.409 0.345 RESID 42 (C): H 8.718 8.718 8.882 -0.164 RESID 43 (S): HA 5.198 5.198 5.385 -0.187 RESID 43 (S): H 8.833 8.833 9.149 -0.316 RESID 44 (C): HA 5.215 5.215 5.483 -0.268 RESID 44 (C): H 7.931 7.931 8.790 -0.859 RESID 45 (Q): HA 4.655 4.655 4.797 -0.142 RESID 45 (Q): H 9.842 9.842 9.272 0.570 RESID 46 (Q): HA 4.727 4.727 4.653 0.074 RESID 46 (Q): H 8.887 8.887 8.599 0.288 RESID 47 (P): HA 4.390 4.390 4.272 0.118 RESID 48 (K): HA 4.242 4.242 4.011 0.231 RESID 48 (K): H 8.376 8.376 8.034 0.342 RESID 49 (S): HA 4.343 4.343 4.446 -0.103 RESID 49 (S): H 8.187 8.187 8.090 0.097 RESID 50 (H): HA 4.677 4.677 4.803 -0.126 RESID 50 (H): H 8.496 8.496 8.566 -0.070 RESID 51 (K): HA 4.264 4.264 4.601 -0.337 RESID 51 (K): H 8.287 8.287 8.210 0.077 RESID 52 (I): HA 4.100 4.100 4.177 -0.077 RESID 52 (I): H 8.173 8.173 8.293 -0.120 RESID 53 (A): HA 4.284 4.284 4.308 -0.024 RESID 53 (A): H 8.322 8.322 8.519 -0.197 RESID 54 (E): HA 4.272 4.272 4.488 -0.216 RESID 54 (E): H 8.206 8.206 8.168 0.039 RESID 55 (K): HA 4.270 4.270 4.262 0.008 RESID 55 (K): H 8.287 8.287 8.367 -0.080 RESID 56 (I): HA 4.108 4.108 4.164 -0.056 RESID 56 (I): H 8.157 8.157 8.230 -0.073 RESID 57 (I): HA 4.122 4.122 4.141 -0.019 RESID 57 (I): H 8.192 8.192 8.311 -0.119 RESID 58 (D): HA 4.640 4.640 4.494 0.146 RESID 58 (D): H 8.408 8.408 8.458 -0.050 RESID 59 (K): HA 4.218 4.218 4.115 0.103 RESID 59 (K): H 8.254 8.254 8.108 0.146 RESID 60 (A): HA 4.262 4.262 4.554 -0.292 RESID 60 (A): H 8.183 8.183 8.293 -0.110 RESID 61 (K): HA 4.335 4.335 4.251 0.084 RESID 61 (K): H 8.175 8.175 8.426 -0.251 RESID 62 (T): HA 4.374 4.374 4.330 0.044 RESID 62 (T): H 8.105 8.105 8.452 -0.347 RESID 63 (T): HA 4.334 4.334 4.249 0.085 RESID 63 (T): H 8.068 8.068 7.784 0.284 N HA C CA CB H RESID 3 (A): ----- -0.120 ----- ----- ----- -0.025 RESID 4 (C): ----- -0.117 ----- ----- ----- 0.336 RESID 5 (T): ----- 0.104 ----- ----- ----- 0.774 RESID 6 (P): ----- 0.184 ----- ----- ----- ----- RESID 7 (L): ----- -1.213 ----- ----- ----- -0.529 RESID 8 (L): ----- -0.223 ----- ----- ----- 0.520 RESID 9 (H): ----- -0.128 ----- ----- ----- 0.259 RESID 10 (D): ----- -0.130 ----- ----- ----- -0.106 RESID 11 (C): ----- 0.270 ----- ----- ----- -0.233 RESID 12 (S): ----- 0.627 ----- ----- ----- 0.621 RESID 13 (H): ----- 0.304 ----- ----- ----- 0.302 RESID 14 (D): ----- -0.091 ----- ----- ----- -0.380 RESID 15 (R): ----- 0.438 ----- ----- ----- 0.350 RESID 16 (H): ----- 0.292 ----- ----- ----- 0.287 RESID 17 (S): ----- 0.040 ----- ----- ----- -0.037 RESID 18 (C): ----- 0.677 ----- ----- ----- 1.081 RESID 19 (C): ----- -0.121 ----- ----- ----- 0.645 RESID 20 (R): ----- -0.416 ----- ----- ----- -0.381 RESID 21 (G): ----- ----- ----- ----- ----- -0.400 RESID 22 (D): ----- -0.195 ----- ----- ----- -0.178 RESID 23 (M): ----- -0.095 ----- ----- ----- 0.356 RESID 24 (F): ----- 0.202 ----- ----- ----- -0.549 RESID 25 (K): ----- -0.668 ----- ----- ----- 0.073 RESID 26 (Y): ----- 0.263 ----- ----- ----- -0.996 RESID 27 (V): ----- -0.081 ----- ----- ----- 0.182 RESID 28 (C): ----- -0.717 ----- ----- ----- -0.065 RESID 29 (D): ----- -0.097 ----- ----- ----- -0.098 RESID 30 (C): ----- 0.443 ----- ----- ----- -0.140 RESID 31 (F): ----- -0.039 ----- ----- ----- 0.594 RESID 32 (Y): ----- 0.045 ----- ----- ----- 0.334 RESID 33 (P): ----- -0.095 ----- ----- ----- ----- RESID 34 (E): ----- 0.185 ----- ----- ----- -0.085 RESID 35 (G): ----- ----- ----- ----- ----- 0.165 RESID 36 (E): ----- -0.292 ----- ----- ----- 0.295 RESID 37 (D): ----- -0.132 ----- ----- ----- -0.441 RESID 38 (K): ----- -0.127 ----- ----- ----- 0.054 RESID 39 (T): ----- -0.179 ----- ----- ----- 0.379 RESID 40 (E): ----- -0.672 ----- ----- ----- -0.098 RESID 41 (V): ----- 0.055 ----- ----- ----- -0.167 RESID 42 (C): ----- 0.345 ----- ----- ----- -0.164 RESID 43 (S): ----- -0.187 ----- ----- ----- -0.316 RESID 44 (C): ----- -0.268 ----- ----- ----- -0.859 RESID 45 (Q): ----- -0.142 ----- ----- ----- 0.570 RESID 46 (Q): ----- 0.074 ----- ----- ----- 0.288 RESID 47 (P): ----- 0.118 ----- ----- ----- ----- RESID 48 (K): ----- 0.231 ----- ----- ----- 0.342 RESID 49 (S): ----- -0.103 ----- ----- ----- 0.097 RESID 50 (H): ----- -0.126 ----- ----- ----- -0.070 RESID 51 (K): ----- -0.337 ----- ----- ----- 0.077 RESID 52 (I): ----- -0.077 ----- ----- ----- -0.120 RESID 53 (A): ----- -0.024 ----- ----- ----- -0.197 RESID 54 (E): ----- -0.216 ----- ----- ----- 0.039 RESID 55 (K): ----- 0.008 ----- ----- ----- -0.080 RESID 56 (I): ----- -0.056 ----- ----- ----- -0.073 RESID 57 (I): ----- -0.019 ----- ----- ----- -0.119 RESID 58 (D): ----- 0.146 ----- ----- ----- -0.050 RESID 59 (K): ----- 0.103 ----- ----- ----- 0.146 RESID 60 (A): ----- -0.292 ----- ----- ----- -0.110 RESID 61 (K): ----- 0.084 ----- ----- ----- -0.251 RESID 62 (T): ----- 0.044 ----- ----- ----- -0.347 RESID 63 (T): ----- 0.085 ----- ----- ----- 0.284 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 64 Average Difference: 0.060 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 59 Average Difference: -0.038 +/- 0.383 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.332 -0.044 RESID 2 (K): H 8.518 8.518 8.338 0.180 RESID 3 (A): HA 4.387 4.387 4.207 0.180 RESID 3 (A): H 8.409 8.409 8.428 -0.019 RESID 4 (C): HA 4.859 4.859 5.111 -0.252 RESID 4 (C): H 8.191 8.191 7.585 0.606 RESID 5 (T): HA 4.447 4.447 4.428 0.019 RESID 5 (T): H 9.026 9.026 8.450 0.576 RESID 6 (P): HA 4.240 4.240 4.083 0.157 RESID 7 (L): HA 3.203 3.203 4.326 -1.123 RESID 7 (L): H 7.703 7.703 8.132 -0.429 RESID 8 (L): HA 3.822 3.822 4.215 -0.393 RESID 8 (L): H 9.450 9.450 8.887 0.563 RESID 9 (H): HA 4.719 4.719 4.820 -0.101 RESID 9 (H): H 8.125 8.125 7.817 0.308 RESID 10 (D): HA 4.851 4.851 5.203 -0.352 RESID 10 (D): H 8.368 8.368 8.519 -0.151 RESID 11 (C): HA 5.119 5.119 4.516 0.603 RESID 11 (C): H 8.035 8.035 8.260 -0.225 RESID 12 (S): HA 4.698 4.698 3.964 0.734 RESID 12 (S): H 8.785 8.785 8.180 0.605 RESID 13 (H): HA 4.622 4.622 4.404 0.218 RESID 13 (H): H 8.595 8.595 7.942 0.653 RESID 14 (D): HA 4.675 4.675 4.720 -0.045 RESID 14 (D): H 7.284 7.284 6.914 0.370 RESID 15 (R): HA 4.672 4.672 4.126 0.546 RESID 15 (R): H 9.017 9.017 8.819 0.198 RESID 16 (H): HA 5.042 5.042 4.613 0.429 RESID 16 (H): H 8.529 8.529 8.163 0.366 RESID 17 (S): HA 4.472 4.472 4.480 -0.008 RESID 17 (S): H 7.481 7.481 7.894 -0.413 RESID 18 (C): HA 5.052 5.052 4.436 0.616 RESID 18 (C): H 8.713 8.713 7.480 1.233 RESID 19 (C): HA 4.477 4.477 4.558 -0.081 RESID 19 (C): H 8.935 8.935 8.342 0.593 RESID 20 (R): HA 4.162 4.162 5.229 -1.067 RESID 20 (R): H 8.186 8.186 8.564 -0.378 RESID 21 (G): H 7.686 7.686 8.145 -0.459 RESID 22 (D): HA 4.299 4.299 4.527 -0.228 RESID 22 (D): H 8.447 8.447 8.467 -0.020 RESID 23 (M): HA 4.354 4.354 4.367 -0.013 RESID 23 (M): H 8.219 8.219 7.804 0.415 RESID 24 (F): HA 4.742 4.742 4.566 0.176 RESID 24 (F): H 7.225 7.225 7.686 -0.461 RESID 25 (K): HA 4.091 4.091 4.716 -0.625 RESID 25 (K): H 8.502 8.502 8.452 0.050 RESID 26 (Y): HA 5.057 5.057 4.769 0.288 RESID 26 (Y): H 7.625 7.625 8.548 -0.923 RESID 27 (V): HA 4.457 4.457 4.607 -0.150 RESID 27 (V): H 9.082 9.082 8.821 0.261 RESID 28 (C): HA 4.693 4.693 5.396 -0.703 RESID 28 (C): H 8.824 8.824 9.007 -0.183 RESID 29 (D): HA 4.933 4.933 4.973 -0.040 RESID 29 (D): H 8.615 8.615 8.694 -0.079 RESID 30 (C): HA 5.780 5.780 5.196 0.584 RESID 30 (C): H 8.562 8.562 8.475 0.087 RESID 31 (F): HA 4.755 4.755 4.996 -0.241 RESID 31 (F): H 9.083 9.083 8.384 0.699 RESID 32 (Y): HA 4.938 4.938 5.168 -0.230 RESID 32 (Y): H 8.682 8.682 8.594 0.088 RESID 33 (P): HA 4.482 4.482 4.628 -0.146 RESID 34 (E): HA 4.300 4.300 4.139 0.161 RESID 34 (E): H 8.529 8.529 8.640 -0.112 RESID 35 (G): H 8.253 8.253 7.769 0.484 RESID 36 (E): HA 4.214 4.214 4.312 -0.098 RESID 36 (E): H 8.174 8.174 8.325 -0.151 RESID 37 (D): HA 4.507 4.507 4.846 -0.339 RESID 37 (D): H 8.339 8.339 8.753 -0.414 RESID 38 (K): HA 4.450 4.450 4.434 0.016 RESID 38 (K): H 7.963 7.963 7.755 0.208 RESID 39 (T): HA 4.311 4.311 4.376 -0.065 RESID 39 (T): H 7.944 7.944 8.078 -0.134 RESID 40 (E): HA 3.887 3.887 4.493 -0.606 RESID 40 (E): H 8.409 8.409 8.371 0.038 RESID 41 (V): HA 4.050 4.050 4.035 0.015 RESID 41 (V): H 8.380 8.380 8.715 -0.335 RESID 42 (C): HA 5.754 5.754 5.376 0.378 RESID 42 (C): H 8.718 8.718 8.790 -0.072 RESID 43 (S): HA 5.198 5.198 5.282 -0.084 RESID 43 (S): H 8.833 8.833 8.927 -0.094 RESID 44 (C): HA 5.215 5.215 5.480 -0.265 RESID 44 (C): H 7.931 7.931 8.681 -0.750 RESID 45 (Q): HA 4.655 4.655 4.854 -0.199 RESID 45 (Q): H 9.842 9.842 9.176 0.666 RESID 46 (Q): HA 4.727 4.727 4.576 0.151 RESID 46 (Q): H 8.887 8.887 8.660 0.227 RESID 47 (P): HA 4.390 4.390 4.315 0.075 RESID 48 (K): HA 4.242 4.242 4.130 0.112 RESID 48 (K): H 8.376 8.376 8.041 0.335 RESID 49 (S): HA 4.343 4.343 4.851 -0.508 RESID 49 (S): H 8.187 8.187 7.921 0.266 RESID 50 (H): HA 4.677 4.677 4.462 0.215 RESID 50 (H): H 8.496 8.496 8.594 -0.098 RESID 51 (K): HA 4.264 4.264 4.519 -0.255 RESID 51 (K): H 8.287 8.287 8.080 0.207 RESID 52 (I): HA 4.100 4.100 4.424 -0.324 RESID 52 (I): H 8.173 8.173 8.629 -0.456 RESID 53 (A): HA 4.284 4.284 4.370 -0.086 RESID 53 (A): H 8.322 8.322 8.301 0.021 RESID 54 (E): HA 4.272 4.272 4.368 -0.096 RESID 54 (E): H 8.206 8.206 8.542 -0.336 RESID 55 (K): HA 4.270 4.270 4.577 -0.307 RESID 55 (K): H 8.287 8.287 8.244 0.043 RESID 56 (I): HA 4.108 4.108 4.425 -0.317 RESID 56 (I): H 8.157 8.157 8.232 -0.075 RESID 57 (I): HA 4.122 4.122 4.214 -0.092 RESID 57 (I): H 8.192 8.192 8.495 -0.303 RESID 58 (D): HA 4.640 4.640 4.700 -0.060 RESID 58 (D): H 8.408 8.408 8.106 0.302 RESID 59 (K): HA 4.218 4.218 4.617 -0.399 RESID 59 (K): H 8.254 8.254 8.622 -0.368 RESID 60 (A): HA 4.262 4.262 4.386 -0.124 RESID 60 (A): H 8.183 8.183 8.686 -0.503 RESID 61 (K): HA 4.335 4.335 4.224 0.111 RESID 61 (K): H 8.175 8.175 8.037 0.138 RESID 62 (T): HA 4.374 4.374 4.510 -0.136 RESID 62 (T): H 8.105 8.105 8.270 -0.165 RESID 63 (T): HA 4.334 4.334 4.591 -0.257 RESID 63 (T): H 8.068 8.068 8.204 -0.136 N HA C CA CB H RESID 3 (A): ----- 0.180 ----- ----- ----- -0.019 RESID 4 (C): ----- -0.252 ----- ----- ----- 0.606 RESID 5 (T): ----- 0.019 ----- ----- ----- 0.576 RESID 6 (P): ----- 0.157 ----- ----- ----- ----- RESID 7 (L): ----- -1.123 ----- ----- ----- -0.429 RESID 8 (L): ----- -0.393 ----- ----- ----- 0.563 RESID 9 (H): ----- -0.101 ----- ----- ----- 0.308 RESID 10 (D): ----- -0.352 ----- ----- ----- -0.151 RESID 11 (C): ----- 0.603 ----- ----- ----- -0.225 RESID 12 (S): ----- 0.734 ----- ----- ----- 0.605 RESID 13 (H): ----- 0.218 ----- ----- ----- 0.653 RESID 14 (D): ----- -0.045 ----- ----- ----- 0.370 RESID 15 (R): ----- 0.546 ----- ----- ----- 0.198 RESID 16 (H): ----- 0.429 ----- ----- ----- 0.366 RESID 17 (S): ----- -0.008 ----- ----- ----- -0.413 RESID 18 (C): ----- 0.616 ----- ----- ----- 1.233 RESID 19 (C): ----- -0.081 ----- ----- ----- 0.593 RESID 20 (R): ----- -1.067 ----- ----- ----- -0.378 RESID 21 (G): ----- ----- ----- ----- ----- -0.459 RESID 22 (D): ----- -0.228 ----- ----- ----- -0.020 RESID 23 (M): ----- -0.013 ----- ----- ----- 0.415 RESID 24 (F): ----- 0.176 ----- ----- ----- -0.461 RESID 25 (K): ----- -0.625 ----- ----- ----- 0.050 RESID 26 (Y): ----- 0.288 ----- ----- ----- -0.923 RESID 27 (V): ----- -0.150 ----- ----- ----- 0.261 RESID 28 (C): ----- -0.703 ----- ----- ----- -0.183 RESID 29 (D): ----- -0.040 ----- ----- ----- -0.079 RESID 30 (C): ----- 0.584 ----- ----- ----- 0.087 RESID 31 (F): ----- -0.241 ----- ----- ----- 0.699 RESID 32 (Y): ----- -0.230 ----- ----- ----- 0.088 RESID 33 (P): ----- -0.146 ----- ----- ----- ----- RESID 34 (E): ----- 0.161 ----- ----- ----- -0.112 RESID 35 (G): ----- ----- ----- ----- ----- 0.484 RESID 36 (E): ----- -0.098 ----- ----- ----- -0.151 RESID 37 (D): ----- -0.339 ----- ----- ----- -0.414 RESID 38 (K): ----- 0.016 ----- ----- ----- 0.208 RESID 39 (T): ----- -0.065 ----- ----- ----- -0.134 RESID 40 (E): ----- -0.606 ----- ----- ----- 0.038 RESID 41 (V): ----- 0.015 ----- ----- ----- -0.335 RESID 42 (C): ----- 0.378 ----- ----- ----- -0.072 RESID 43 (S): ----- -0.084 ----- ----- ----- -0.094 RESID 44 (C): ----- -0.265 ----- ----- ----- -0.750 RESID 45 (Q): ----- -0.199 ----- ----- ----- 0.666 RESID 46 (Q): ----- 0.151 ----- ----- ----- 0.227 RESID 47 (P): ----- 0.075 ----- ----- ----- ----- RESID 48 (K): ----- 0.112 ----- ----- ----- 0.335 RESID 49 (S): ----- -0.508 ----- ----- ----- 0.266 RESID 50 (H): ----- 0.215 ----- ----- ----- -0.098 RESID 51 (K): ----- -0.255 ----- ----- ----- 0.207 RESID 52 (I): ----- -0.324 ----- ----- ----- -0.456 RESID 53 (A): ----- -0.086 ----- ----- ----- 0.021 RESID 54 (E): ----- -0.096 ----- ----- ----- -0.336 RESID 55 (K): ----- -0.307 ----- ----- ----- 0.043 RESID 56 (I): ----- -0.317 ----- ----- ----- -0.075 RESID 57 (I): ----- -0.092 ----- ----- ----- -0.303 RESID 58 (D): ----- -0.060 ----- ----- ----- 0.302 RESID 59 (K): ----- -0.399 ----- ----- ----- -0.368 RESID 60 (A): ----- -0.124 ----- ----- ----- -0.503 RESID 61 (K): ----- 0.111 ----- ----- ----- 0.138 RESID 62 (T): ----- -0.136 ----- ----- ----- -0.165 RESID 63 (T): ----- -0.257 ----- ----- ----- -0.136 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 64 Average Difference: 0.079 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 59 Average Difference: -0.043 +/- 0.405 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.365 -0.077 RESID 2 (K): H 8.518 8.518 8.063 0.455 RESID 3 (A): HA 4.387 4.387 4.560 -0.173 RESID 3 (A): H 8.409 8.409 8.513 -0.104 RESID 4 (C): HA 4.859 4.859 4.952 -0.093 RESID 4 (C): H 8.191 8.191 7.965 0.226 RESID 5 (T): HA 4.447 4.447 4.338 0.109 RESID 5 (T): H 9.026 9.026 8.296 0.730 RESID 6 (P): HA 4.240 4.240 4.050 0.190 RESID 7 (L): HA 3.203 3.203 4.406 -1.203 RESID 7 (L): H 7.703 7.703 8.219 -0.516 RESID 8 (L): HA 3.822 3.822 4.207 -0.385 RESID 8 (L): H 9.450 9.450 8.896 0.554 RESID 9 (H): HA 4.719 4.719 4.846 -0.127 RESID 9 (H): H 8.125 8.125 7.847 0.278 RESID 10 (D): HA 4.851 4.851 5.033 -0.182 RESID 10 (D): H 8.368 8.368 8.537 -0.169 RESID 11 (C): HA 5.119 5.119 4.895 0.224 RESID 11 (C): H 8.035 8.035 8.335 -0.299 RESID 12 (S): HA 4.698 4.698 4.063 0.635 RESID 12 (S): H 8.785 8.785 8.170 0.615 RESID 13 (H): HA 4.622 4.622 4.317 0.305 RESID 13 (H): H 8.595 8.595 8.396 0.199 RESID 14 (D): HA 4.675 4.675 4.849 -0.174 RESID 14 (D): H 7.284 7.284 7.773 -0.489 RESID 15 (R): HA 4.672 4.672 4.262 0.410 RESID 15 (R): H 9.017 9.017 8.700 0.317 RESID 16 (H): HA 5.042 5.042 4.734 0.308 RESID 16 (H): H 8.529 8.529 8.481 0.048 RESID 17 (S): HA 4.472 4.472 4.630 -0.158 RESID 17 (S): H 7.481 7.481 7.716 -0.235 RESID 18 (C): HA 5.052 5.052 4.351 0.701 RESID 18 (C): H 8.713 8.713 7.575 1.138 RESID 19 (C): HA 4.477 4.477 4.617 -0.140 RESID 19 (C): H 8.935 8.935 8.250 0.685 RESID 20 (R): HA 4.162 4.162 4.611 -0.449 RESID 20 (R): H 8.186 8.186 8.461 -0.275 RESID 21 (G): H 7.686 7.686 7.894 -0.208 RESID 22 (D): HA 4.299 4.299 4.529 -0.230 RESID 22 (D): H 8.447 8.447 8.544 -0.097 RESID 23 (M): HA 4.354 4.354 4.402 -0.048 RESID 23 (M): H 8.219 8.219 7.793 0.426 RESID 24 (F): HA 4.742 4.742 4.543 0.199 RESID 24 (F): H 7.225 7.225 7.720 -0.495 RESID 25 (K): HA 4.091 4.091 4.766 -0.675 RESID 25 (K): H 8.502 8.502 8.709 -0.207 RESID 26 (Y): HA 5.057 5.057 4.790 0.267 RESID 26 (Y): H 7.625 7.625 8.657 -1.032 RESID 27 (V): HA 4.457 4.457 4.499 -0.042 RESID 27 (V): H 9.082 9.082 8.771 0.311 RESID 28 (C): HA 4.693 4.693 5.367 -0.674 RESID 28 (C): H 8.824 8.824 8.802 0.022 RESID 29 (D): HA 4.933 4.933 4.992 -0.059 RESID 29 (D): H 8.615 8.615 8.682 -0.067 RESID 30 (C): HA 5.780 5.780 5.177 0.603 RESID 30 (C): H 8.562 8.562 8.638 -0.076 RESID 31 (F): HA 4.755 4.755 4.919 -0.164 RESID 31 (F): H 9.083 9.083 8.515 0.568 RESID 32 (Y): HA 4.938 4.938 5.038 -0.100 RESID 32 (Y): H 8.682 8.682 8.610 0.072 RESID 33 (P): HA 4.482 4.482 4.585 -0.103 RESID 34 (E): HA 4.300 4.300 3.944 0.356 RESID 34 (E): H 8.529 8.529 8.803 -0.274 RESID 35 (G): H 8.253 8.253 7.953 0.300 RESID 36 (E): HA 4.214 4.214 4.392 -0.178 RESID 36 (E): H 8.174 8.174 8.186 -0.012 RESID 37 (D): HA 4.507 4.507 4.711 -0.204 RESID 37 (D): H 8.339 8.339 8.738 -0.399 RESID 38 (K): HA 4.450 4.450 4.562 -0.112 RESID 38 (K): H 7.963 7.963 8.139 -0.176 RESID 39 (T): HA 4.311 4.311 4.378 -0.067 RESID 39 (T): H 7.944 7.944 7.919 0.025 RESID 40 (E): HA 3.887 3.887 4.435 -0.548 RESID 40 (E): H 8.409 8.409 8.414 -0.005 RESID 41 (V): HA 4.050 4.050 4.116 -0.066 RESID 41 (V): H 8.380 8.380 8.718 -0.338 RESID 42 (C): HA 5.754 5.754 5.310 0.444 RESID 42 (C): H 8.718 8.718 8.858 -0.140 RESID 43 (S): HA 5.198 5.198 5.353 -0.155 RESID 43 (S): H 8.833 8.833 8.973 -0.140 RESID 44 (C): HA 5.215 5.215 5.485 -0.270 RESID 44 (C): H 7.931 7.931 8.739 -0.808 RESID 45 (Q): HA 4.655 4.655 4.819 -0.164 RESID 45 (Q): H 9.842 9.842 9.292 0.550 RESID 46 (Q): HA 4.727 4.727 4.693 0.034 RESID 46 (Q): H 8.887 8.887 8.672 0.215 RESID 47 (P): HA 4.390 4.390 4.317 0.073 RESID 48 (K): HA 4.242 4.242 4.557 -0.315 RESID 48 (K): H 8.376 8.376 8.173 0.203 RESID 49 (S): HA 4.343 4.343 4.674 -0.331 RESID 49 (S): H 8.187 8.187 8.658 -0.471 RESID 50 (H): HA 4.677 4.677 4.417 0.260 RESID 50 (H): H 8.496 8.496 8.628 -0.132 RESID 51 (K): HA 4.264 4.264 4.232 0.032 RESID 51 (K): H 8.287 8.287 7.720 0.567 RESID 52 (I): HA 4.100 4.100 3.968 0.132 RESID 52 (I): H 8.173 8.173 8.352 -0.179 RESID 53 (A): HA 4.284 4.284 4.598 -0.314 RESID 53 (A): H 8.322 8.322 8.452 -0.130 RESID 54 (E): HA 4.272 4.272 4.468 -0.196 RESID 54 (E): H 8.206 8.206 8.663 -0.457 RESID 55 (K): HA 4.270 4.270 4.487 -0.217 RESID 55 (K): H 8.287 8.287 8.434 -0.147 RESID 56 (I): HA 4.108 4.108 4.308 -0.200 RESID 56 (I): H 8.157 8.157 8.395 -0.238 RESID 57 (I): HA 4.122 4.122 4.490 -0.368 RESID 57 (I): H 8.192 8.192 8.208 -0.016 RESID 58 (D): HA 4.640 4.640 4.665 -0.025 RESID 58 (D): H 8.408 8.408 8.219 0.189 RESID 59 (K): HA 4.218 4.218 4.294 -0.076 RESID 59 (K): H 8.254 8.254 8.392 -0.138 RESID 60 (A): HA 4.262 4.262 3.950 0.312 RESID 60 (A): H 8.183 8.183 8.344 -0.161 RESID 61 (K): HA 4.335 4.335 4.134 0.201 RESID 61 (K): H 8.175 8.175 8.218 -0.043 RESID 62 (T): HA 4.374 4.374 4.329 0.045 RESID 62 (T): H 8.105 8.105 8.286 -0.181 RESID 63 (T): HA 4.334 4.334 4.266 0.068 RESID 63 (T): H 8.068 8.068 8.296 -0.228 N HA C CA CB H RESID 3 (A): ----- -0.173 ----- ----- ----- -0.104 RESID 4 (C): ----- -0.093 ----- ----- ----- 0.226 RESID 5 (T): ----- 0.109 ----- ----- ----- 0.730 RESID 6 (P): ----- 0.190 ----- ----- ----- ----- RESID 7 (L): ----- -1.203 ----- ----- ----- -0.516 RESID 8 (L): ----- -0.385 ----- ----- ----- 0.554 RESID 9 (H): ----- -0.127 ----- ----- ----- 0.278 RESID 10 (D): ----- -0.182 ----- ----- ----- -0.169 RESID 11 (C): ----- 0.224 ----- ----- ----- -0.299 RESID 12 (S): ----- 0.635 ----- ----- ----- 0.615 RESID 13 (H): ----- 0.305 ----- ----- ----- 0.199 RESID 14 (D): ----- -0.174 ----- ----- ----- -0.489 RESID 15 (R): ----- 0.410 ----- ----- ----- 0.317 RESID 16 (H): ----- 0.308 ----- ----- ----- 0.048 RESID 17 (S): ----- -0.158 ----- ----- ----- -0.235 RESID 18 (C): ----- 0.701 ----- ----- ----- 1.138 RESID 19 (C): ----- -0.140 ----- ----- ----- 0.685 RESID 20 (R): ----- -0.449 ----- ----- ----- -0.275 RESID 21 (G): ----- ----- ----- ----- ----- -0.208 RESID 22 (D): ----- -0.230 ----- ----- ----- -0.097 RESID 23 (M): ----- -0.048 ----- ----- ----- 0.426 RESID 24 (F): ----- 0.199 ----- ----- ----- -0.495 RESID 25 (K): ----- -0.675 ----- ----- ----- -0.207 RESID 26 (Y): ----- 0.267 ----- ----- ----- -1.032 RESID 27 (V): ----- -0.042 ----- ----- ----- 0.311 RESID 28 (C): ----- -0.674 ----- ----- ----- 0.022 RESID 29 (D): ----- -0.059 ----- ----- ----- -0.067 RESID 30 (C): ----- 0.603 ----- ----- ----- -0.076 RESID 31 (F): ----- -0.164 ----- ----- ----- 0.568 RESID 32 (Y): ----- -0.100 ----- ----- ----- 0.072 RESID 33 (P): ----- -0.103 ----- ----- ----- ----- RESID 34 (E): ----- 0.356 ----- ----- ----- -0.274 RESID 35 (G): ----- ----- ----- ----- ----- 0.300 RESID 36 (E): ----- -0.178 ----- ----- ----- -0.012 RESID 37 (D): ----- -0.204 ----- ----- ----- -0.399 RESID 38 (K): ----- -0.112 ----- ----- ----- -0.176 RESID 39 (T): ----- -0.067 ----- ----- ----- 0.025 RESID 40 (E): ----- -0.548 ----- ----- ----- -0.005 RESID 41 (V): ----- -0.066 ----- ----- ----- -0.338 RESID 42 (C): ----- 0.444 ----- ----- ----- -0.140 RESID 43 (S): ----- -0.155 ----- ----- ----- -0.140 RESID 44 (C): ----- -0.270 ----- ----- ----- -0.808 RESID 45 (Q): ----- -0.164 ----- ----- ----- 0.550 RESID 46 (Q): ----- 0.034 ----- ----- ----- 0.215 RESID 47 (P): ----- 0.073 ----- ----- ----- ----- RESID 48 (K): ----- -0.315 ----- ----- ----- 0.203 RESID 49 (S): ----- -0.331 ----- ----- ----- -0.471 RESID 50 (H): ----- 0.260 ----- ----- ----- -0.132 RESID 51 (K): ----- 0.032 ----- ----- ----- 0.567 RESID 52 (I): ----- 0.132 ----- ----- ----- -0.179 RESID 53 (A): ----- -0.314 ----- ----- ----- -0.130 RESID 54 (E): ----- -0.196 ----- ----- ----- -0.457 RESID 55 (K): ----- -0.217 ----- ----- ----- -0.147 RESID 56 (I): ----- -0.200 ----- ----- ----- -0.238 RESID 57 (I): ----- -0.368 ----- ----- ----- -0.016 RESID 58 (D): ----- -0.025 ----- ----- ----- 0.189 RESID 59 (K): ----- -0.076 ----- ----- ----- -0.138 RESID 60 (A): ----- 0.312 ----- ----- ----- -0.161 RESID 61 (K): ----- 0.201 ----- ----- ----- -0.043 RESID 62 (T): ----- 0.045 ----- ----- ----- -0.181 RESID 63 (T): ----- 0.068 ----- ----- ----- -0.228 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 64 Average Difference: 0.055 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 59 Average Difference: 0.007 +/- 0.391 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.539 -0.251 RESID 2 (K): H 8.518 8.518 8.378 0.140 RESID 3 (A): HA 4.387 4.387 4.281 0.106 RESID 3 (A): H 8.409 8.409 8.750 -0.341 RESID 4 (C): HA 4.859 4.859 5.101 -0.242 RESID 4 (C): H 8.191 8.191 7.505 0.686 RESID 5 (T): HA 4.447 4.447 4.384 0.063 RESID 5 (T): H 9.026 9.026 8.323 0.703 RESID 6 (P): HA 4.240 4.240 4.062 0.178 RESID 7 (L): HA 3.203 3.203 4.412 -1.209 RESID 7 (L): H 7.703 7.703 8.229 -0.526 RESID 8 (L): HA 3.822 3.822 4.045 -0.223 RESID 8 (L): H 9.450 9.450 8.942 0.508 RESID 9 (H): HA 4.719 4.719 4.782 -0.063 RESID 9 (H): H 8.125 8.125 7.808 0.317 RESID 10 (D): HA 4.851 4.851 5.106 -0.255 RESID 10 (D): H 8.368 8.368 8.550 -0.182 RESID 11 (C): HA 5.119 5.119 4.863 0.256 RESID 11 (C): H 8.035 8.035 8.406 -0.371 RESID 12 (S): HA 4.698 4.698 4.063 0.635 RESID 12 (S): H 8.785 8.785 8.186 0.599 RESID 13 (H): HA 4.622 4.622 4.358 0.264 RESID 13 (H): H 8.595 8.595 8.239 0.356 RESID 14 (D): HA 4.675 4.675 4.856 -0.181 RESID 14 (D): H 7.284 7.284 7.813 -0.529 RESID 15 (R): HA 4.672 4.672 4.268 0.404 RESID 15 (R): H 9.017 9.017 8.638 0.379 RESID 16 (H): HA 5.042 5.042 4.637 0.405 RESID 16 (H): H 8.529 8.529 8.480 0.049 RESID 17 (S): HA 4.472 4.472 4.470 0.002 RESID 17 (S): H 7.481 7.481 7.849 -0.368 RESID 18 (C): HA 5.052 5.052 4.445 0.607 RESID 18 (C): H 8.713 8.713 7.620 1.093 RESID 19 (C): HA 4.477 4.477 4.549 -0.072 RESID 19 (C): H 8.935 8.935 8.362 0.573 RESID 20 (R): HA 4.162 4.162 4.593 -0.431 RESID 20 (R): H 8.186 8.186 8.549 -0.363 RESID 21 (G): H 7.686 7.686 8.181 -0.495 RESID 22 (D): HA 4.299 4.299 4.595 -0.296 RESID 22 (D): H 8.447 8.447 8.386 0.061 RESID 23 (M): HA 4.354 4.354 4.377 -0.023 RESID 23 (M): H 8.219 8.219 7.729 0.490 RESID 24 (F): HA 4.742 4.742 4.597 0.145 RESID 24 (F): H 7.225 7.225 7.763 -0.538 RESID 25 (K): HA 4.091 4.091 4.812 -0.721 RESID 25 (K): H 8.502 8.502 8.698 -0.196 RESID 26 (Y): HA 5.057 5.057 4.765 0.292 RESID 26 (Y): H 7.625 7.625 8.673 -1.048 RESID 27 (V): HA 4.457 4.457 4.565 -0.108 RESID 27 (V): H 9.082 9.082 8.861 0.221 RESID 28 (C): HA 4.693 4.693 5.409 -0.716 RESID 28 (C): H 8.824 8.824 8.960 -0.136 RESID 29 (D): HA 4.933 4.933 5.009 -0.076 RESID 29 (D): H 8.615 8.615 8.549 0.066 RESID 30 (C): HA 5.780 5.780 5.156 0.624 RESID 30 (C): H 8.562 8.562 8.425 0.137 RESID 31 (F): HA 4.755 4.755 4.963 -0.208 RESID 31 (F): H 9.083 9.083 8.413 0.670 RESID 32 (Y): HA 4.938 4.938 4.957 -0.019 RESID 32 (Y): H 8.682 8.682 8.555 0.127 RESID 33 (P): HA 4.482 4.482 4.556 -0.074 RESID 34 (E): HA 4.300 4.300 4.190 0.110 RESID 34 (E): H 8.529 8.529 8.740 -0.211 RESID 35 (G): H 8.253 8.253 8.006 0.247 RESID 36 (E): HA 4.214 4.214 4.475 -0.261 RESID 36 (E): H 8.174 8.174 8.335 -0.161 RESID 37 (D): HA 4.507 4.507 4.721 -0.214 RESID 37 (D): H 8.339 8.339 8.564 -0.225 RESID 38 (K): HA 4.450 4.450 4.356 0.094 RESID 38 (K): H 7.963 7.963 7.922 0.041 RESID 39 (T): HA 4.311 4.311 4.429 -0.118 RESID 39 (T): H 7.944 7.944 7.827 0.117 RESID 40 (E): HA 3.887 3.887 4.557 -0.670 RESID 40 (E): H 8.409 8.409 8.382 0.027 RESID 41 (V): HA 4.050 4.050 4.148 -0.098 RESID 41 (V): H 8.380 8.380 8.769 -0.389 RESID 42 (C): HA 5.754 5.754 5.304 0.450 RESID 42 (C): H 8.718 8.718 8.787 -0.069 RESID 43 (S): HA 5.198 5.198 5.330 -0.132 RESID 43 (S): H 8.833 8.833 8.942 -0.109 RESID 44 (C): HA 5.215 5.215 5.444 -0.229 RESID 44 (C): H 7.931 7.931 8.775 -0.844 RESID 45 (Q): HA 4.655 4.655 4.790 -0.135 RESID 45 (Q): H 9.842 9.842 9.263 0.579 RESID 46 (Q): HA 4.727 4.727 4.658 0.069 RESID 46 (Q): H 8.887 8.887 8.628 0.259 RESID 47 (P): HA 4.390 4.390 4.343 0.047 RESID 48 (K): HA 4.242 4.242 4.442 -0.200 RESID 48 (K): H 8.376 8.376 7.721 0.655 RESID 49 (S): HA 4.343 4.343 4.199 0.144 RESID 49 (S): H 8.187 8.187 8.646 -0.459 RESID 50 (H): HA 4.677 4.677 4.640 0.037 RESID 50 (H): H 8.496 8.496 7.326 1.170 RESID 51 (K): HA 4.264 4.264 4.209 0.055 RESID 51 (K): H 8.287 8.287 8.461 -0.174 RESID 52 (I): HA 4.100 4.100 4.052 0.048 RESID 52 (I): H 8.173 8.173 8.183 -0.010 RESID 53 (A): HA 4.284 4.284 4.246 0.038 RESID 53 (A): H 8.322 8.322 8.133 0.189 RESID 54 (E): HA 4.272 4.272 4.521 -0.249 RESID 54 (E): H 8.206 8.206 8.345 -0.139 RESID 55 (K): HA 4.270 4.270 4.268 0.002 RESID 55 (K): H 8.287 8.287 8.559 -0.272 RESID 56 (I): HA 4.108 4.108 4.021 0.087 RESID 56 (I): H 8.157 8.157 8.200 -0.043 RESID 57 (I): HA 4.122 4.122 4.245 -0.123 RESID 57 (I): H 8.192 8.192 8.378 -0.186 RESID 58 (D): HA 4.640 4.640 4.739 -0.099 RESID 58 (D): H 8.408 8.408 8.446 -0.038 RESID 59 (K): HA 4.218 4.218 4.548 -0.330 RESID 59 (K): H 8.254 8.254 8.354 -0.100 RESID 60 (A): HA 4.262 4.262 4.321 -0.059 RESID 60 (A): H 8.183 8.183 8.364 -0.181 RESID 61 (K): HA 4.335 4.335 4.538 -0.203 RESID 61 (K): H 8.175 8.175 8.172 0.003 RESID 62 (T): HA 4.374 4.374 4.515 -0.141 RESID 62 (T): H 8.105 8.105 8.270 -0.165 RESID 63 (T): HA 4.334 4.334 4.275 0.059 RESID 63 (T): H 8.068 8.068 8.351 -0.283 N HA C CA CB H RESID 3 (A): ----- 0.106 ----- ----- ----- -0.341 RESID 4 (C): ----- -0.242 ----- ----- ----- 0.686 RESID 5 (T): ----- 0.063 ----- ----- ----- 0.703 RESID 6 (P): ----- 0.178 ----- ----- ----- ----- RESID 7 (L): ----- -1.209 ----- ----- ----- -0.526 RESID 8 (L): ----- -0.223 ----- ----- ----- 0.508 RESID 9 (H): ----- -0.063 ----- ----- ----- 0.317 RESID 10 (D): ----- -0.255 ----- ----- ----- -0.182 RESID 11 (C): ----- 0.256 ----- ----- ----- -0.371 RESID 12 (S): ----- 0.635 ----- ----- ----- 0.599 RESID 13 (H): ----- 0.264 ----- ----- ----- 0.356 RESID 14 (D): ----- -0.181 ----- ----- ----- -0.529 RESID 15 (R): ----- 0.404 ----- ----- ----- 0.379 RESID 16 (H): ----- 0.405 ----- ----- ----- 0.049 RESID 17 (S): ----- 0.002 ----- ----- ----- -0.368 RESID 18 (C): ----- 0.607 ----- ----- ----- 1.093 RESID 19 (C): ----- -0.072 ----- ----- ----- 0.573 RESID 20 (R): ----- -0.431 ----- ----- ----- -0.363 RESID 21 (G): ----- ----- ----- ----- ----- -0.495 RESID 22 (D): ----- -0.296 ----- ----- ----- 0.061 RESID 23 (M): ----- -0.023 ----- ----- ----- 0.490 RESID 24 (F): ----- 0.145 ----- ----- ----- -0.538 RESID 25 (K): ----- -0.721 ----- ----- ----- -0.196 RESID 26 (Y): ----- 0.292 ----- ----- ----- -1.048 RESID 27 (V): ----- -0.108 ----- ----- ----- 0.221 RESID 28 (C): ----- -0.716 ----- ----- ----- -0.136 RESID 29 (D): ----- -0.076 ----- ----- ----- 0.066 RESID 30 (C): ----- 0.624 ----- ----- ----- 0.137 RESID 31 (F): ----- -0.208 ----- ----- ----- 0.670 RESID 32 (Y): ----- -0.019 ----- ----- ----- 0.127 RESID 33 (P): ----- -0.074 ----- ----- ----- ----- RESID 34 (E): ----- 0.110 ----- ----- ----- -0.211 RESID 35 (G): ----- ----- ----- ----- ----- 0.247 RESID 36 (E): ----- -0.261 ----- ----- ----- -0.161 RESID 37 (D): ----- -0.214 ----- ----- ----- -0.225 RESID 38 (K): ----- 0.094 ----- ----- ----- 0.041 RESID 39 (T): ----- -0.118 ----- ----- ----- 0.117 RESID 40 (E): ----- -0.670 ----- ----- ----- 0.027 RESID 41 (V): ----- -0.098 ----- ----- ----- -0.389 RESID 42 (C): ----- 0.450 ----- ----- ----- -0.069 RESID 43 (S): ----- -0.132 ----- ----- ----- -0.109 RESID 44 (C): ----- -0.229 ----- ----- ----- -0.844 RESID 45 (Q): ----- -0.135 ----- ----- ----- 0.579 RESID 46 (Q): ----- 0.069 ----- ----- ----- 0.259 RESID 47 (P): ----- 0.047 ----- ----- ----- ----- RESID 48 (K): ----- -0.200 ----- ----- ----- 0.655 RESID 49 (S): ----- 0.144 ----- ----- ----- -0.459 RESID 50 (H): ----- 0.037 ----- ----- ----- 1.170 RESID 51 (K): ----- 0.055 ----- ----- ----- -0.174 RESID 52 (I): ----- 0.048 ----- ----- ----- -0.010 RESID 53 (A): ----- 0.038 ----- ----- ----- 0.189 RESID 54 (E): ----- -0.249 ----- ----- ----- -0.139 RESID 55 (K): ----- 0.002 ----- ----- ----- -0.272 RESID 56 (I): ----- 0.087 ----- ----- ----- -0.043 RESID 57 (I): ----- -0.123 ----- ----- ----- -0.186 RESID 58 (D): ----- -0.099 ----- ----- ----- -0.038 RESID 59 (K): ----- -0.330 ----- ----- ----- -0.100 RESID 60 (A): ----- -0.059 ----- ----- ----- -0.181 RESID 61 (K): ----- -0.203 ----- ----- ----- 0.003 RESID 62 (T): ----- -0.141 ----- ----- ----- -0.165 RESID 63 (T): ----- 0.059 ----- ----- ----- -0.283 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 64 Average Difference: 0.061 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 59 Average Difference: -0.022 +/- 0.433 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.162 0.126 RESID 2 (K): H 8.518 8.518 8.165 0.353 RESID 3 (A): HA 4.387 4.387 4.203 0.184 RESID 3 (A): H 8.409 8.409 8.063 0.346 RESID 4 (C): HA 4.859 4.859 5.140 -0.281 RESID 4 (C): H 8.191 8.191 7.489 0.702 RESID 5 (T): HA 4.447 4.447 4.339 0.108 RESID 5 (T): H 9.026 9.026 8.252 0.774 RESID 6 (P): HA 4.240 4.240 4.094 0.146 RESID 7 (L): HA 3.203 3.203 4.433 -1.230 RESID 7 (L): H 7.703 7.703 8.242 -0.539 RESID 8 (L): HA 3.822 3.822 4.052 -0.230 RESID 8 (L): H 9.450 9.450 8.942 0.508 RESID 9 (H): HA 4.719 4.719 4.860 -0.141 RESID 9 (H): H 8.125 8.125 7.876 0.249 RESID 10 (D): HA 4.851 4.851 5.034 -0.183 RESID 10 (D): H 8.368 8.368 8.553 -0.185 RESID 11 (C): HA 5.119 5.119 4.912 0.207 RESID 11 (C): H 8.035 8.035 8.390 -0.355 RESID 12 (S): HA 4.698 4.698 4.050 0.648 RESID 12 (S): H 8.785 8.785 8.186 0.599 RESID 13 (H): HA 4.622 4.622 4.306 0.316 RESID 13 (H): H 8.595 8.595 8.510 0.085 RESID 14 (D): HA 4.675 4.675 4.485 0.190 RESID 14 (D): H 7.284 7.284 7.805 -0.521 RESID 15 (R): HA 4.672 4.672 4.109 0.563 RESID 15 (R): H 9.017 9.017 8.421 0.596 RESID 16 (H): HA 5.042 5.042 4.737 0.305 RESID 16 (H): H 8.529 8.529 7.777 0.752 RESID 17 (S): HA 4.472 4.472 4.542 -0.070 RESID 17 (S): H 7.481 7.481 7.823 -0.342 RESID 18 (C): HA 5.052 5.052 4.447 0.605 RESID 18 (C): H 8.713 8.713 7.592 1.121 RESID 19 (C): HA 4.477 4.477 4.650 -0.173 RESID 19 (C): H 8.935 8.935 8.359 0.576 RESID 20 (R): HA 4.162 4.162 4.565 -0.403 RESID 20 (R): H 8.186 8.186 8.443 -0.257 RESID 21 (G): H 7.686 7.686 7.809 -0.123 RESID 22 (D): HA 4.299 4.299 4.415 -0.116 RESID 22 (D): H 8.447 8.447 7.997 0.450 RESID 23 (M): HA 4.354 4.354 4.584 -0.230 RESID 23 (M): H 8.219 8.219 7.588 0.631 RESID 24 (F): HA 4.742 4.742 4.930 -0.188 RESID 24 (F): H 7.225 7.225 7.112 0.113 RESID 25 (K): HA 4.091 4.091 4.706 -0.615 RESID 25 (K): H 8.502 8.502 8.399 0.103 RESID 26 (Y): HA 5.057 5.057 4.795 0.262 RESID 26 (Y): H 7.625 7.625 8.601 -0.976 RESID 27 (V): HA 4.457 4.457 4.541 -0.084 RESID 27 (V): H 9.082 9.082 8.789 0.293 RESID 28 (C): HA 4.693 4.693 5.455 -0.762 RESID 28 (C): H 8.824 8.824 9.034 -0.210 RESID 29 (D): HA 4.933 4.933 4.988 -0.055 RESID 29 (D): H 8.615 8.615 8.773 -0.158 RESID 30 (C): HA 5.780 5.780 5.240 0.540 RESID 30 (C): H 8.562 8.562 8.715 -0.153 RESID 31 (F): HA 4.755 4.755 4.852 -0.097 RESID 31 (F): H 9.083 9.083 8.443 0.640 RESID 32 (Y): HA 4.938 4.938 4.875 0.063 RESID 32 (Y): H 8.682 8.682 8.429 0.253 RESID 33 (P): HA 4.482 4.482 4.621 -0.139 RESID 34 (E): HA 4.300 4.300 4.092 0.208 RESID 34 (E): H 8.529 8.529 8.611 -0.082 RESID 35 (G): H 8.253 8.253 8.083 0.170 RESID 36 (E): HA 4.214 4.214 4.523 -0.309 RESID 36 (E): H 8.174 8.174 8.014 0.160 RESID 37 (D): HA 4.507 4.507 4.753 -0.246 RESID 37 (D): H 8.339 8.339 8.780 -0.441 RESID 38 (K): HA 4.450 4.450 4.564 -0.114 RESID 38 (K): H 7.963 7.963 8.043 -0.080 RESID 39 (T): HA 4.311 4.311 4.544 -0.233 RESID 39 (T): H 7.944 7.944 7.472 0.472 RESID 40 (E): HA 3.887 3.887 4.549 -0.662 RESID 40 (E): H 8.409 8.409 8.534 -0.125 RESID 41 (V): HA 4.050 4.050 4.007 0.043 RESID 41 (V): H 8.380 8.380 8.630 -0.250 RESID 42 (C): HA 5.754 5.754 5.354 0.400 RESID 42 (C): H 8.718 8.718 8.907 -0.189 RESID 43 (S): HA 5.198 5.198 5.349 -0.151 RESID 43 (S): H 8.833 8.833 8.968 -0.135 RESID 44 (C): HA 5.215 5.215 5.431 -0.216 RESID 44 (C): H 7.931 7.931 8.745 -0.814 RESID 45 (Q): HA 4.655 4.655 4.828 -0.173 RESID 45 (Q): H 9.842 9.842 9.319 0.523 RESID 46 (Q): HA 4.727 4.727 4.636 0.091 RESID 46 (Q): H 8.887 8.887 8.742 0.145 RESID 47 (P): HA 4.390 4.390 4.287 0.103 RESID 48 (K): HA 4.242 4.242 4.556 -0.314 RESID 48 (K): H 8.376 8.376 8.085 0.291 RESID 49 (S): HA 4.343 4.343 4.846 -0.503 RESID 49 (S): H 8.187 8.187 8.723 -0.536 RESID 50 (H): HA 4.677 4.677 4.527 0.150 RESID 50 (H): H 8.496 8.496 8.279 0.217 RESID 51 (K): HA 4.264 4.264 4.407 -0.143 RESID 51 (K): H 8.287 8.287 8.251 0.036 RESID 52 (I): HA 4.100 4.100 4.155 -0.056 RESID 52 (I): H 8.173 8.173 8.510 -0.337 RESID 53 (A): HA 4.284 4.284 4.244 0.040 RESID 53 (A): H 8.322 8.322 8.641 -0.319 RESID 54 (E): HA 4.272 4.272 4.498 -0.226 RESID 54 (E): H 8.206 8.206 8.283 -0.077 RESID 55 (K): HA 4.270 4.270 4.462 -0.192 RESID 55 (K): H 8.287 8.287 8.409 -0.122 RESID 56 (I): HA 4.108 4.108 4.183 -0.075 RESID 56 (I): H 8.157 8.157 8.365 -0.208 RESID 57 (I): HA 4.122 4.122 4.217 -0.095 RESID 57 (I): H 8.192 8.192 8.091 0.101 RESID 58 (D): HA 4.640 4.640 4.513 0.127 RESID 58 (D): H 8.408 8.408 8.339 0.069 RESID 59 (K): HA 4.218 4.218 4.133 0.085 RESID 59 (K): H 8.254 8.254 8.422 -0.168 RESID 60 (A): HA 4.262 4.262 4.391 -0.129 RESID 60 (A): H 8.183 8.183 8.401 -0.218 RESID 61 (K): HA 4.335 4.335 4.328 0.007 RESID 61 (K): H 8.175 8.175 7.756 0.419 RESID 62 (T): HA 4.374 4.374 4.731 -0.357 RESID 62 (T): H 8.105 8.105 8.278 -0.173 RESID 63 (T): HA 4.334 4.334 4.005 0.329 RESID 63 (T): H 8.068 8.068 8.638 -0.570 N HA C CA CB H RESID 3 (A): ----- 0.184 ----- ----- ----- 0.346 RESID 4 (C): ----- -0.281 ----- ----- ----- 0.702 RESID 5 (T): ----- 0.108 ----- ----- ----- 0.774 RESID 6 (P): ----- 0.146 ----- ----- ----- ----- RESID 7 (L): ----- -1.230 ----- ----- ----- -0.539 RESID 8 (L): ----- -0.230 ----- ----- ----- 0.508 RESID 9 (H): ----- -0.141 ----- ----- ----- 0.249 RESID 10 (D): ----- -0.183 ----- ----- ----- -0.185 RESID 11 (C): ----- 0.207 ----- ----- ----- -0.355 RESID 12 (S): ----- 0.648 ----- ----- ----- 0.599 RESID 13 (H): ----- 0.316 ----- ----- ----- 0.085 RESID 14 (D): ----- 0.190 ----- ----- ----- -0.521 RESID 15 (R): ----- 0.563 ----- ----- ----- 0.596 RESID 16 (H): ----- 0.305 ----- ----- ----- 0.752 RESID 17 (S): ----- -0.070 ----- ----- ----- -0.342 RESID 18 (C): ----- 0.605 ----- ----- ----- 1.121 RESID 19 (C): ----- -0.173 ----- ----- ----- 0.576 RESID 20 (R): ----- -0.403 ----- ----- ----- -0.257 RESID 21 (G): ----- ----- ----- ----- ----- -0.123 RESID 22 (D): ----- -0.116 ----- ----- ----- 0.450 RESID 23 (M): ----- -0.230 ----- ----- ----- 0.631 RESID 24 (F): ----- -0.188 ----- ----- ----- 0.113 RESID 25 (K): ----- -0.615 ----- ----- ----- 0.103 RESID 26 (Y): ----- 0.262 ----- ----- ----- -0.976 RESID 27 (V): ----- -0.084 ----- ----- ----- 0.293 RESID 28 (C): ----- -0.762 ----- ----- ----- -0.210 RESID 29 (D): ----- -0.055 ----- ----- ----- -0.158 RESID 30 (C): ----- 0.540 ----- ----- ----- -0.153 RESID 31 (F): ----- -0.097 ----- ----- ----- 0.640 RESID 32 (Y): ----- 0.063 ----- ----- ----- 0.253 RESID 33 (P): ----- -0.139 ----- ----- ----- ----- RESID 34 (E): ----- 0.208 ----- ----- ----- -0.082 RESID 35 (G): ----- ----- ----- ----- ----- 0.170 RESID 36 (E): ----- -0.309 ----- ----- ----- 0.160 RESID 37 (D): ----- -0.246 ----- ----- ----- -0.441 RESID 38 (K): ----- -0.114 ----- ----- ----- -0.080 RESID 39 (T): ----- -0.233 ----- ----- ----- 0.472 RESID 40 (E): ----- -0.662 ----- ----- ----- -0.125 RESID 41 (V): ----- 0.043 ----- ----- ----- -0.250 RESID 42 (C): ----- 0.400 ----- ----- ----- -0.189 RESID 43 (S): ----- -0.151 ----- ----- ----- -0.135 RESID 44 (C): ----- -0.216 ----- ----- ----- -0.814 RESID 45 (Q): ----- -0.173 ----- ----- ----- 0.523 RESID 46 (Q): ----- 0.091 ----- ----- ----- 0.145 RESID 47 (P): ----- 0.103 ----- ----- ----- ----- RESID 48 (K): ----- -0.314 ----- ----- ----- 0.291 RESID 49 (S): ----- -0.503 ----- ----- ----- -0.536 RESID 50 (H): ----- 0.150 ----- ----- ----- 0.217 RESID 51 (K): ----- -0.143 ----- ----- ----- 0.036 RESID 52 (I): ----- -0.056 ----- ----- ----- -0.337 RESID 53 (A): ----- 0.040 ----- ----- ----- -0.319 RESID 54 (E): ----- -0.226 ----- ----- ----- -0.077 RESID 55 (K): ----- -0.192 ----- ----- ----- -0.122 RESID 56 (I): ----- -0.075 ----- ----- ----- -0.208 RESID 57 (I): ----- -0.095 ----- ----- ----- 0.101 RESID 58 (D): ----- 0.127 ----- ----- ----- 0.069 RESID 59 (K): ----- 0.085 ----- ----- ----- -0.168 RESID 60 (A): ----- -0.129 ----- ----- ----- -0.218 RESID 61 (K): ----- 0.007 ----- ----- ----- 0.419 RESID 62 (T): ----- -0.357 ----- ----- ----- -0.173 RESID 63 (T): ----- 0.329 ----- ----- ----- -0.570 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 64 Average Difference: 0.051 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 59 Average Difference: -0.052 +/- 0.424 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.484 -0.196 RESID 2 (K): H 8.518 8.518 8.459 0.059 RESID 3 (A): HA 4.387 4.387 4.695 -0.308 RESID 3 (A): H 8.409 8.409 8.433 -0.024 RESID 4 (C): HA 4.859 4.859 4.989 -0.130 RESID 4 (C): H 8.191 8.191 7.967 0.224 RESID 5 (T): HA 4.447 4.447 4.342 0.105 RESID 5 (T): H 9.026 9.026 8.345 0.681 RESID 6 (P): HA 4.240 4.240 4.077 0.163 RESID 7 (L): HA 3.203 3.203 4.360 -1.157 RESID 7 (L): H 7.703 7.703 8.232 -0.529 RESID 8 (L): HA 3.822 3.822 4.213 -0.391 RESID 8 (L): H 9.450 9.450 8.878 0.572 RESID 9 (H): HA 4.719 4.719 4.870 -0.151 RESID 9 (H): H 8.125 8.125 7.847 0.278 RESID 10 (D): HA 4.851 4.851 5.152 -0.301 RESID 10 (D): H 8.368 8.368 8.503 -0.135 RESID 11 (C): HA 5.119 5.119 4.913 0.206 RESID 11 (C): H 8.035 8.035 8.331 -0.296 RESID 12 (S): HA 4.698 4.698 4.030 0.668 RESID 12 (S): H 8.785 8.785 8.248 0.537 RESID 13 (H): HA 4.622 4.622 4.452 0.170 RESID 13 (H): H 8.595 8.595 8.209 0.386 RESID 14 (D): HA 4.675 4.675 4.809 -0.134 RESID 14 (D): H 7.284 7.284 7.729 -0.445 RESID 15 (R): HA 4.672 4.672 4.212 0.460 RESID 15 (R): H 9.017 9.017 8.757 0.260 RESID 16 (H): HA 5.042 5.042 4.636 0.406 RESID 16 (H): H 8.529 8.529 8.508 0.021 RESID 17 (S): HA 4.472 4.472 4.466 0.006 RESID 17 (S): H 7.481 7.481 7.910 -0.429 RESID 18 (C): HA 5.052 5.052 4.368 0.684 RESID 18 (C): H 8.713 8.713 7.484 1.229 RESID 19 (C): HA 4.477 4.477 4.547 -0.070 RESID 19 (C): H 8.935 8.935 8.261 0.674 RESID 20 (R): HA 4.162 4.162 4.590 -0.428 RESID 20 (R): H 8.186 8.186 8.422 -0.236 RESID 21 (G): H 7.686 7.686 7.966 -0.280 RESID 22 (D): HA 4.299 4.299 4.595 -0.296 RESID 22 (D): H 8.447 8.447 8.518 -0.071 RESID 23 (M): HA 4.354 4.354 4.334 0.020 RESID 23 (M): H 8.219 8.219 7.724 0.495 RESID 24 (F): HA 4.742 4.742 4.613 0.129 RESID 24 (F): H 7.225 7.225 7.763 -0.538 RESID 25 (K): HA 4.091 4.091 4.644 -0.553 RESID 25 (K): H 8.502 8.502 8.289 0.213 RESID 26 (Y): HA 5.057 5.057 4.553 0.504 RESID 26 (Y): H 7.625 7.625 8.691 -1.066 RESID 27 (V): HA 4.457 4.457 4.589 -0.132 RESID 27 (V): H 9.082 9.082 8.764 0.318 RESID 28 (C): HA 4.693 4.693 5.442 -0.749 RESID 28 (C): H 8.824 8.824 8.964 -0.140 RESID 29 (D): HA 4.933 4.933 4.944 -0.011 RESID 29 (D): H 8.615 8.615 8.941 -0.326 RESID 30 (C): HA 5.780 5.780 5.324 0.456 RESID 30 (C): H 8.562 8.562 8.744 -0.182 RESID 31 (F): HA 4.755 4.755 4.999 -0.244 RESID 31 (F): H 9.083 9.083 8.491 0.592 RESID 32 (Y): HA 4.938 4.938 5.205 -0.267 RESID 32 (Y): H 8.682 8.682 8.583 0.099 RESID 33 (P): HA 4.482 4.482 4.546 -0.064 RESID 34 (E): HA 4.300 4.300 4.334 -0.034 RESID 34 (E): H 8.529 8.529 8.646 -0.117 RESID 35 (G): H 8.253 8.253 7.910 0.343 RESID 36 (E): HA 4.214 4.214 4.250 -0.036 RESID 36 (E): H 8.174 8.174 8.355 -0.181 RESID 37 (D): HA 4.507 4.507 4.681 -0.174 RESID 37 (D): H 8.339 8.339 8.579 -0.240 RESID 38 (K): HA 4.450 4.450 4.595 -0.145 RESID 38 (K): H 7.963 7.963 8.008 -0.045 RESID 39 (T): HA 4.311 4.311 4.495 -0.184 RESID 39 (T): H 7.944 7.944 7.641 0.303 RESID 40 (E): HA 3.887 3.887 4.415 -0.528 RESID 40 (E): H 8.409 8.409 8.338 0.071 RESID 41 (V): HA 4.050 4.050 4.025 0.025 RESID 41 (V): H 8.380 8.380 8.543 -0.163 RESID 42 (C): HA 5.754 5.754 5.425 0.329 RESID 42 (C): H 8.718 8.718 8.814 -0.096 RESID 43 (S): HA 5.198 5.198 5.324 -0.126 RESID 43 (S): H 8.833 8.833 9.004 -0.171 RESID 44 (C): HA 5.215 5.215 5.424 -0.209 RESID 44 (C): H 7.931 7.931 8.733 -0.802 RESID 45 (Q): HA 4.655 4.655 4.821 -0.166 RESID 45 (Q): H 9.842 9.842 9.173 0.669 RESID 46 (Q): HA 4.727 4.727 4.560 0.167 RESID 46 (Q): H 8.887 8.887 8.573 0.314 RESID 47 (P): HA 4.390 4.390 4.304 0.086 RESID 48 (K): HA 4.242 4.242 4.130 0.112 RESID 48 (K): H 8.376 8.376 7.918 0.458 RESID 49 (S): HA 4.343 4.343 4.644 -0.301 RESID 49 (S): H 8.187 8.187 8.282 -0.095 RESID 50 (H): HA 4.677 4.677 4.727 -0.050 RESID 50 (H): H 8.496 8.496 8.631 -0.135 RESID 51 (K): HA 4.264 4.264 4.538 -0.274 RESID 51 (K): H 8.287 8.287 8.371 -0.084 RESID 52 (I): HA 4.100 4.100 4.052 0.048 RESID 52 (I): H 8.173 8.173 8.282 -0.109 RESID 53 (A): HA 4.284 4.284 4.269 0.015 RESID 53 (A): H 8.322 8.322 8.519 -0.197 RESID 54 (E): HA 4.272 4.272 4.409 -0.137 RESID 54 (E): H 8.206 8.206 8.325 -0.119 RESID 55 (K): HA 4.270 4.270 4.216 0.054 RESID 55 (K): H 8.287 8.287 8.264 0.023 RESID 56 (I): HA 4.108 4.108 4.270 -0.162 RESID 56 (I): H 8.157 8.157 8.168 -0.011 RESID 57 (I): HA 4.122 4.122 4.308 -0.186 RESID 57 (I): H 8.192 8.192 8.171 0.021 RESID 58 (D): HA 4.640 4.640 4.703 -0.063 RESID 58 (D): H 8.408 8.408 8.232 0.176 RESID 59 (K): HA 4.218 4.218 5.006 -0.788 RESID 59 (K): H 8.254 8.254 8.306 -0.052 RESID 60 (A): HA 4.262 4.262 4.373 -0.111 RESID 60 (A): H 8.183 8.183 8.325 -0.142 RESID 61 (K): HA 4.335 4.335 4.485 -0.150 RESID 61 (K): H 8.175 8.175 7.818 0.357 RESID 62 (T): HA 4.374 4.374 4.477 -0.103 RESID 62 (T): H 8.105 8.105 8.264 -0.159 RESID 63 (T): HA 4.334 4.334 4.433 -0.099 RESID 63 (T): H 8.068 8.068 8.130 -0.062 N HA C CA CB H RESID 3 (A): ----- -0.308 ----- ----- ----- -0.024 RESID 4 (C): ----- -0.130 ----- ----- ----- 0.224 RESID 5 (T): ----- 0.105 ----- ----- ----- 0.681 RESID 6 (P): ----- 0.163 ----- ----- ----- ----- RESID 7 (L): ----- -1.157 ----- ----- ----- -0.529 RESID 8 (L): ----- -0.391 ----- ----- ----- 0.572 RESID 9 (H): ----- -0.151 ----- ----- ----- 0.278 RESID 10 (D): ----- -0.301 ----- ----- ----- -0.135 RESID 11 (C): ----- 0.206 ----- ----- ----- -0.296 RESID 12 (S): ----- 0.668 ----- ----- ----- 0.537 RESID 13 (H): ----- 0.170 ----- ----- ----- 0.386 RESID 14 (D): ----- -0.134 ----- ----- ----- -0.445 RESID 15 (R): ----- 0.460 ----- ----- ----- 0.260 RESID 16 (H): ----- 0.406 ----- ----- ----- 0.021 RESID 17 (S): ----- 0.006 ----- ----- ----- -0.429 RESID 18 (C): ----- 0.684 ----- ----- ----- 1.229 RESID 19 (C): ----- -0.070 ----- ----- ----- 0.674 RESID 20 (R): ----- -0.428 ----- ----- ----- -0.236 RESID 21 (G): ----- ----- ----- ----- ----- -0.280 RESID 22 (D): ----- -0.296 ----- ----- ----- -0.071 RESID 23 (M): ----- 0.020 ----- ----- ----- 0.495 RESID 24 (F): ----- 0.129 ----- ----- ----- -0.538 RESID 25 (K): ----- -0.553 ----- ----- ----- 0.213 RESID 26 (Y): ----- 0.504 ----- ----- ----- -1.066 RESID 27 (V): ----- -0.132 ----- ----- ----- 0.318 RESID 28 (C): ----- -0.749 ----- ----- ----- -0.140 RESID 29 (D): ----- -0.011 ----- ----- ----- -0.326 RESID 30 (C): ----- 0.456 ----- ----- ----- -0.182 RESID 31 (F): ----- -0.244 ----- ----- ----- 0.592 RESID 32 (Y): ----- -0.267 ----- ----- ----- 0.099 RESID 33 (P): ----- -0.064 ----- ----- ----- ----- RESID 34 (E): ----- -0.034 ----- ----- ----- -0.117 RESID 35 (G): ----- ----- ----- ----- ----- 0.343 RESID 36 (E): ----- -0.036 ----- ----- ----- -0.181 RESID 37 (D): ----- -0.174 ----- ----- ----- -0.240 RESID 38 (K): ----- -0.145 ----- ----- ----- -0.045 RESID 39 (T): ----- -0.184 ----- ----- ----- 0.303 RESID 40 (E): ----- -0.528 ----- ----- ----- 0.071 RESID 41 (V): ----- 0.025 ----- ----- ----- -0.163 RESID 42 (C): ----- 0.329 ----- ----- ----- -0.096 RESID 43 (S): ----- -0.126 ----- ----- ----- -0.171 RESID 44 (C): ----- -0.209 ----- ----- ----- -0.802 RESID 45 (Q): ----- -0.166 ----- ----- ----- 0.669 RESID 46 (Q): ----- 0.167 ----- ----- ----- 0.314 RESID 47 (P): ----- 0.086 ----- ----- ----- ----- RESID 48 (K): ----- 0.112 ----- ----- ----- 0.458 RESID 49 (S): ----- -0.301 ----- ----- ----- -0.095 RESID 50 (H): ----- -0.050 ----- ----- ----- -0.135 RESID 51 (K): ----- -0.274 ----- ----- ----- -0.084 RESID 52 (I): ----- 0.048 ----- ----- ----- -0.109 RESID 53 (A): ----- 0.015 ----- ----- ----- -0.197 RESID 54 (E): ----- -0.137 ----- ----- ----- -0.119 RESID 55 (K): ----- 0.054 ----- ----- ----- 0.023 RESID 56 (I): ----- -0.162 ----- ----- ----- -0.011 RESID 57 (I): ----- -0.186 ----- ----- ----- 0.021 RESID 58 (D): ----- -0.063 ----- ----- ----- 0.176 RESID 59 (K): ----- -0.788 ----- ----- ----- -0.052 RESID 60 (A): ----- -0.111 ----- ----- ----- -0.142 RESID 61 (K): ----- -0.150 ----- ----- ----- 0.357 RESID 62 (T): ----- -0.103 ----- ----- ----- -0.159 RESID 63 (T): ----- -0.099 ----- ----- ----- -0.062 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 64 Average Difference: 0.080 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 59 Average Difference: -0.029 +/- 0.387 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.360 -0.072 RESID 2 (K): H 8.518 8.518 8.086 0.432 RESID 3 (A): HA 4.387 4.387 4.643 -0.256 RESID 3 (A): H 8.409 8.409 8.058 0.351 RESID 4 (C): HA 4.859 4.859 5.144 -0.285 RESID 4 (C): H 8.191 8.191 8.043 0.148 RESID 5 (T): HA 4.447 4.447 4.612 -0.165 RESID 5 (T): H 9.026 9.026 8.520 0.506 RESID 6 (P): HA 4.240 4.240 4.438 -0.198 RESID 7 (L): HA 3.203 3.203 4.061 -0.858 RESID 7 (L): H 7.703 7.703 7.846 -0.143 RESID 8 (L): HA 3.822 3.822 4.116 -0.294 RESID 8 (L): H 9.450 9.450 8.890 0.560 RESID 9 (H): HA 4.719 4.719 4.855 -0.136 RESID 9 (H): H 8.125 8.125 7.937 0.188 RESID 10 (D): HA 4.851 4.851 5.104 -0.253 RESID 10 (D): H 8.368 8.368 8.544 -0.176 RESID 11 (C): HA 5.119 5.119 4.978 0.141 RESID 11 (C): H 8.035 8.035 8.253 -0.218 RESID 12 (S): HA 4.698 4.698 4.034 0.664 RESID 12 (S): H 8.785 8.785 8.282 0.503 RESID 13 (H): HA 4.622 4.622 4.335 0.287 RESID 13 (H): H 8.595 8.595 8.032 0.563 RESID 14 (D): HA 4.675 4.675 4.947 -0.272 RESID 14 (D): H 7.284 7.284 8.310 -1.026 RESID 15 (R): HA 4.672 4.672 4.191 0.481 RESID 15 (R): H 9.017 9.017 8.599 0.418 RESID 16 (H): HA 5.042 5.042 4.652 0.390 RESID 16 (H): H 8.529 8.529 8.075 0.454 RESID 17 (S): HA 4.472 4.472 4.592 -0.120 RESID 17 (S): H 7.481 7.481 8.084 -0.603 RESID 18 (C): HA 5.052 5.052 4.507 0.545 RESID 18 (C): H 8.713 8.713 7.748 0.965 RESID 19 (C): HA 4.477 4.477 4.688 -0.211 RESID 19 (C): H 8.935 8.935 8.660 0.275 RESID 20 (R): HA 4.162 4.162 4.776 -0.614 RESID 20 (R): H 8.186 8.186 8.443 -0.257 RESID 21 (G): H 7.686 7.686 8.002 -0.316 RESID 22 (D): HA 4.299 4.299 4.520 -0.221 RESID 22 (D): H 8.447 8.447 8.049 0.398 RESID 23 (M): HA 4.354 4.354 4.449 -0.095 RESID 23 (M): H 8.219 8.219 7.732 0.487 RESID 24 (F): HA 4.742 4.742 4.770 -0.028 RESID 24 (F): H 7.225 7.225 7.425 -0.200 RESID 25 (K): HA 4.091 4.091 4.141 -0.050 RESID 25 (K): H 8.502 8.502 8.122 0.380 RESID 26 (Y): HA 5.057 5.057 4.997 0.060 RESID 26 (Y): H 7.625 7.625 7.955 -0.330 RESID 27 (V): HA 4.457 4.457 4.558 -0.101 RESID 27 (V): H 9.082 9.082 8.818 0.264 RESID 28 (C): HA 4.693 4.693 5.403 -0.710 RESID 28 (C): H 8.824 8.824 8.736 0.088 RESID 29 (D): HA 4.933 4.933 4.943 -0.010 RESID 29 (D): H 8.615 8.615 8.951 -0.336 RESID 30 (C): HA 5.780 5.780 5.259 0.521 RESID 30 (C): H 8.562 8.562 8.769 -0.207 RESID 31 (F): HA 4.755 4.755 4.930 -0.175 RESID 31 (F): H 9.083 9.083 8.508 0.575 RESID 32 (Y): HA 4.938 4.938 5.050 -0.112 RESID 32 (Y): H 8.682 8.682 8.491 0.191 RESID 33 (P): HA 4.482 4.482 4.589 -0.107 RESID 34 (E): HA 4.300 4.300 4.490 -0.190 RESID 34 (E): H 8.529 8.529 8.760 -0.231 RESID 35 (G): H 8.253 8.253 7.986 0.267 RESID 36 (E): HA 4.214 4.214 4.487 -0.273 RESID 36 (E): H 8.174 8.174 8.330 -0.156 RESID 37 (D): HA 4.507 4.507 4.710 -0.203 RESID 37 (D): H 8.339 8.339 8.624 -0.285 RESID 38 (K): HA 4.450 4.450 4.530 -0.080 RESID 38 (K): H 7.963 7.963 7.788 0.175 RESID 39 (T): HA 4.311 4.311 4.484 -0.173 RESID 39 (T): H 7.944 7.944 7.867 0.077 RESID 40 (E): HA 3.887 3.887 4.441 -0.554 RESID 40 (E): H 8.409 8.409 8.432 -0.023 RESID 41 (V): HA 4.050 4.050 4.060 -0.010 RESID 41 (V): H 8.380 8.380 8.578 -0.198 RESID 42 (C): HA 5.754 5.754 5.383 0.371 RESID 42 (C): H 8.718 8.718 8.810 -0.092 RESID 43 (S): HA 5.198 5.198 5.407 -0.209 RESID 43 (S): H 8.833 8.833 9.058 -0.225 RESID 44 (C): HA 5.215 5.215 5.435 -0.220 RESID 44 (C): H 7.931 7.931 8.655 -0.724 RESID 45 (Q): HA 4.655 4.655 4.704 -0.049 RESID 45 (Q): H 9.842 9.842 9.327 0.515 RESID 46 (Q): HA 4.727 4.727 4.904 -0.177 RESID 46 (Q): H 8.887 8.887 8.653 0.234 RESID 47 (P): HA 4.390 4.390 4.340 0.050 RESID 48 (K): HA 4.242 4.242 4.391 -0.149 RESID 48 (K): H 8.376 8.376 7.992 0.384 RESID 49 (S): HA 4.343 4.343 4.836 -0.493 RESID 49 (S): H 8.187 8.187 8.324 -0.137 RESID 50 (H): HA 4.677 4.677 4.727 -0.050 RESID 50 (H): H 8.496 8.496 8.506 -0.010 RESID 51 (K): HA 4.264 4.264 4.103 0.161 RESID 51 (K): H 8.287 8.287 7.975 0.312 RESID 52 (I): HA 4.100 4.100 3.877 0.223 RESID 52 (I): H 8.173 8.173 7.456 0.717 RESID 53 (A): HA 4.284 4.284 4.422 -0.138 RESID 53 (A): H 8.322 8.322 8.036 0.286 RESID 54 (E): HA 4.272 4.272 4.424 -0.152 RESID 54 (E): H 8.206 8.206 8.404 -0.198 RESID 55 (K): HA 4.270 4.270 4.014 0.256 RESID 55 (K): H 8.287 8.287 8.579 -0.292 RESID 56 (I): HA 4.108 4.108 4.014 0.094 RESID 56 (I): H 8.157 8.157 7.994 0.163 RESID 57 (I): HA 4.122 4.122 4.402 -0.280 RESID 57 (I): H 8.192 8.192 8.261 -0.069 RESID 58 (D): HA 4.640 4.640 4.606 0.034 RESID 58 (D): H 8.408 8.408 8.508 -0.100 RESID 59 (K): HA 4.218 4.218 4.411 -0.193 RESID 59 (K): H 8.254 8.254 8.598 -0.344 RESID 60 (A): HA 4.262 4.262 4.216 0.046 RESID 60 (A): H 8.183 8.183 7.807 0.376 RESID 61 (K): HA 4.335 4.335 4.431 -0.096 RESID 61 (K): H 8.175 8.175 8.233 -0.058 RESID 62 (T): HA 4.374 4.374 4.459 -0.085 RESID 62 (T): H 8.105 8.105 8.405 -0.300 RESID 63 (T): HA 4.334 4.334 4.228 0.106 RESID 63 (T): H 8.068 8.068 8.386 -0.318 N HA C CA CB H RESID 3 (A): ----- -0.256 ----- ----- ----- 0.351 RESID 4 (C): ----- -0.285 ----- ----- ----- 0.148 RESID 5 (T): ----- -0.165 ----- ----- ----- 0.506 RESID 6 (P): ----- -0.198 ----- ----- ----- ----- RESID 7 (L): ----- -0.858 ----- ----- ----- -0.143 RESID 8 (L): ----- -0.294 ----- ----- ----- 0.560 RESID 9 (H): ----- -0.136 ----- ----- ----- 0.188 RESID 10 (D): ----- -0.253 ----- ----- ----- -0.176 RESID 11 (C): ----- 0.141 ----- ----- ----- -0.218 RESID 12 (S): ----- 0.664 ----- ----- ----- 0.503 RESID 13 (H): ----- 0.287 ----- ----- ----- 0.563 RESID 14 (D): ----- -0.272 ----- ----- ----- -1.026 RESID 15 (R): ----- 0.481 ----- ----- ----- 0.418 RESID 16 (H): ----- 0.390 ----- ----- ----- 0.454 RESID 17 (S): ----- -0.120 ----- ----- ----- -0.603 RESID 18 (C): ----- 0.545 ----- ----- ----- 0.965 RESID 19 (C): ----- -0.211 ----- ----- ----- 0.275 RESID 20 (R): ----- -0.614 ----- ----- ----- -0.257 RESID 21 (G): ----- ----- ----- ----- ----- -0.316 RESID 22 (D): ----- -0.221 ----- ----- ----- 0.398 RESID 23 (M): ----- -0.095 ----- ----- ----- 0.487 RESID 24 (F): ----- -0.028 ----- ----- ----- -0.200 RESID 25 (K): ----- -0.050 ----- ----- ----- 0.380 RESID 26 (Y): ----- 0.060 ----- ----- ----- -0.330 RESID 27 (V): ----- -0.101 ----- ----- ----- 0.264 RESID 28 (C): ----- -0.710 ----- ----- ----- 0.088 RESID 29 (D): ----- -0.010 ----- ----- ----- -0.336 RESID 30 (C): ----- 0.521 ----- ----- ----- -0.207 RESID 31 (F): ----- -0.175 ----- ----- ----- 0.575 RESID 32 (Y): ----- -0.112 ----- ----- ----- 0.191 RESID 33 (P): ----- -0.107 ----- ----- ----- ----- RESID 34 (E): ----- -0.190 ----- ----- ----- -0.231 RESID 35 (G): ----- ----- ----- ----- ----- 0.267 RESID 36 (E): ----- -0.273 ----- ----- ----- -0.156 RESID 37 (D): ----- -0.203 ----- ----- ----- -0.285 RESID 38 (K): ----- -0.080 ----- ----- ----- 0.175 RESID 39 (T): ----- -0.173 ----- ----- ----- 0.077 RESID 40 (E): ----- -0.554 ----- ----- ----- -0.023 RESID 41 (V): ----- -0.010 ----- ----- ----- -0.198 RESID 42 (C): ----- 0.371 ----- ----- ----- -0.092 RESID 43 (S): ----- -0.209 ----- ----- ----- -0.225 RESID 44 (C): ----- -0.220 ----- ----- ----- -0.724 RESID 45 (Q): ----- -0.049 ----- ----- ----- 0.515 RESID 46 (Q): ----- -0.177 ----- ----- ----- 0.234 RESID 47 (P): ----- 0.050 ----- ----- ----- ----- RESID 48 (K): ----- -0.149 ----- ----- ----- 0.384 RESID 49 (S): ----- -0.493 ----- ----- ----- -0.137 RESID 50 (H): ----- -0.050 ----- ----- ----- -0.010 RESID 51 (K): ----- 0.161 ----- ----- ----- 0.312 RESID 52 (I): ----- 0.223 ----- ----- ----- 0.717 RESID 53 (A): ----- -0.138 ----- ----- ----- 0.286 RESID 54 (E): ----- -0.152 ----- ----- ----- -0.198 RESID 55 (K): ----- 0.256 ----- ----- ----- -0.292 RESID 56 (I): ----- 0.094 ----- ----- ----- 0.163 RESID 57 (I): ----- -0.280 ----- ----- ----- -0.069 RESID 58 (D): ----- 0.034 ----- ----- ----- -0.100 RESID 59 (K): ----- -0.193 ----- ----- ----- -0.344 RESID 60 (A): ----- 0.046 ----- ----- ----- 0.376 RESID 61 (K): ----- -0.096 ----- ----- ----- -0.058 RESID 62 (T): ----- -0.085 ----- ----- ----- -0.300 RESID 63 (T): ----- 0.106 ----- ----- ----- -0.318 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 64 Average Difference: 0.075 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 59 Average Difference: -0.062 +/- 0.379 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.332 -0.044 RESID 2 (K): H 8.518 8.518 8.184 0.334 RESID 3 (A): HA 4.387 4.387 4.298 0.089 RESID 3 (A): H 8.409 8.409 8.840 -0.431 RESID 4 (C): HA 4.859 4.859 5.003 -0.144 RESID 4 (C): H 8.191 8.191 7.561 0.630 RESID 5 (T): HA 4.447 4.447 4.331 0.116 RESID 5 (T): H 9.026 9.026 8.409 0.617 RESID 6 (P): HA 4.240 4.240 4.093 0.147 RESID 7 (L): HA 3.203 3.203 4.341 -1.138 RESID 7 (L): H 7.703 7.703 7.920 -0.217 RESID 8 (L): HA 3.822 3.822 4.157 -0.335 RESID 8 (L): H 9.450 9.450 8.424 1.026 RESID 9 (H): HA 4.719 4.719 4.767 -0.048 RESID 9 (H): H 8.125 8.125 7.877 0.248 RESID 10 (D): HA 4.851 4.851 5.257 -0.406 RESID 10 (D): H 8.368 8.368 8.596 -0.228 RESID 11 (C): HA 5.119 5.119 4.908 0.211 RESID 11 (C): H 8.035 8.035 8.407 -0.372 RESID 12 (S): HA 4.698 4.698 4.056 0.642 RESID 12 (S): H 8.785 8.785 8.389 0.396 RESID 13 (H): HA 4.622 4.622 4.402 0.220 RESID 13 (H): H 8.595 8.595 8.415 0.180 RESID 14 (D): HA 4.675 4.675 4.760 -0.085 RESID 14 (D): H 7.284 7.284 7.839 -0.555 RESID 15 (R): HA 4.672 4.672 4.360 0.312 RESID 15 (R): H 9.017 9.017 8.703 0.314 RESID 16 (H): HA 5.042 5.042 4.686 0.356 RESID 16 (H): H 8.529 8.529 8.143 0.386 RESID 17 (S): HA 4.472 4.472 4.586 -0.114 RESID 17 (S): H 7.481 7.481 7.806 -0.325 RESID 18 (C): HA 5.052 5.052 4.428 0.624 RESID 18 (C): H 8.713 8.713 7.489 1.224 RESID 19 (C): HA 4.477 4.477 4.670 -0.193 RESID 19 (C): H 8.935 8.935 8.498 0.437 RESID 20 (R): HA 4.162 4.162 5.331 -1.169 RESID 20 (R): H 8.186 8.186 8.519 -0.333 RESID 21 (G): H 7.686 7.686 8.082 -0.396 RESID 22 (D): HA 4.299 4.299 4.597 -0.298 RESID 22 (D): H 8.447 8.447 8.451 -0.004 RESID 23 (M): HA 4.354 4.354 4.517 -0.163 RESID 23 (M): H 8.219 8.219 7.920 0.299 RESID 24 (F): HA 4.742 4.742 4.536 0.206 RESID 24 (F): H 7.225 7.225 7.931 -0.706 RESID 25 (K): HA 4.091 4.091 4.655 -0.564 RESID 25 (K): H 8.502 8.502 8.460 0.042 RESID 26 (Y): HA 5.057 5.057 4.695 0.362 RESID 26 (Y): H 7.625 7.625 8.470 -0.845 RESID 27 (V): HA 4.457 4.457 4.519 -0.062 RESID 27 (V): H 9.082 9.082 8.726 0.356 RESID 28 (C): HA 4.693 4.693 5.523 -0.830 RESID 28 (C): H 8.824 8.824 8.701 0.123 RESID 29 (D): HA 4.933 4.933 5.010 -0.077 RESID 29 (D): H 8.615 8.615 8.710 -0.095 RESID 30 (C): HA 5.780 5.780 5.362 0.418 RESID 30 (C): H 8.562 8.562 8.712 -0.150 RESID 31 (F): HA 4.755 4.755 4.878 -0.123 RESID 31 (F): H 9.083 9.083 8.515 0.568 RESID 32 (Y): HA 4.938 4.938 4.924 0.014 RESID 32 (Y): H 8.682 8.682 8.465 0.217 RESID 33 (P): HA 4.482 4.482 4.580 -0.098 RESID 34 (E): HA 4.300 4.300 4.098 0.202 RESID 34 (E): H 8.529 8.529 8.536 -0.007 RESID 35 (G): H 8.253 8.253 8.018 0.235 RESID 36 (E): HA 4.214 4.214 4.226 -0.012 RESID 36 (E): H 8.174 8.174 8.311 -0.137 RESID 37 (D): HA 4.507 4.507 4.860 -0.353 RESID 37 (D): H 8.339 8.339 8.339 -0.000 RESID 38 (K): HA 4.450 4.450 4.277 0.173 RESID 38 (K): H 7.963 7.963 7.890 0.073 RESID 39 (T): HA 4.311 4.311 4.433 -0.122 RESID 39 (T): H 7.944 7.944 7.355 0.589 RESID 40 (E): HA 3.887 3.887 4.282 -0.395 RESID 40 (E): H 8.409 8.409 8.394 0.015 RESID 41 (V): HA 4.050 4.050 4.018 0.032 RESID 41 (V): H 8.380 8.380 8.228 0.152 RESID 42 (C): HA 5.754 5.754 5.445 0.309 RESID 42 (C): H 8.718 8.718 8.904 -0.186 RESID 43 (S): HA 5.198 5.198 5.468 -0.270 RESID 43 (S): H 8.833 8.833 9.178 -0.345 RESID 44 (C): HA 5.215 5.215 5.537 -0.322 RESID 44 (C): H 7.931 7.931 8.676 -0.745 RESID 45 (Q): HA 4.655 4.655 4.789 -0.134 RESID 45 (Q): H 9.842 9.842 9.218 0.624 RESID 46 (Q): HA 4.727 4.727 4.615 0.112 RESID 46 (Q): H 8.887 8.887 8.607 0.280 RESID 47 (P): HA 4.390 4.390 4.312 0.078 RESID 48 (K): HA 4.242 4.242 4.557 -0.315 RESID 48 (K): H 8.376 8.376 7.966 0.410 RESID 49 (S): HA 4.343 4.343 4.589 -0.246 RESID 49 (S): H 8.187 8.187 8.416 -0.229 RESID 50 (H): HA 4.677 4.677 4.361 0.316 RESID 50 (H): H 8.496 8.496 8.573 -0.077 RESID 51 (K): HA 4.264 4.264 3.980 0.284 RESID 51 (K): H 8.287 8.287 8.252 0.035 RESID 52 (I): HA 4.100 4.100 4.028 0.072 RESID 52 (I): H 8.173 8.173 7.436 0.737 RESID 53 (A): HA 4.284 4.284 4.222 0.062 RESID 53 (A): H 8.322 8.322 8.532 -0.210 RESID 54 (E): HA 4.272 4.272 4.412 -0.140 RESID 54 (E): H 8.206 8.206 8.149 0.057 RESID 55 (K): HA 4.270 4.270 4.398 -0.128 RESID 55 (K): H 8.287 8.287 8.404 -0.117 RESID 56 (I): HA 4.108 4.108 4.294 -0.186 RESID 56 (I): H 8.157 8.157 8.256 -0.099 RESID 57 (I): HA 4.122 4.122 4.448 -0.326 RESID 57 (I): H 8.192 8.192 8.414 -0.222 RESID 58 (D): HA 4.640 4.640 4.770 -0.130 RESID 58 (D): H 8.408 8.408 8.340 0.068 RESID 59 (K): HA 4.218 4.218 5.181 -0.963 RESID 59 (K): H 8.254 8.254 8.507 -0.253 RESID 60 (A): HA 4.262 4.262 4.448 -0.186 RESID 60 (A): H 8.183 8.183 8.424 -0.241 RESID 61 (K): HA 4.335 4.335 4.546 -0.211 RESID 61 (K): H 8.175 8.175 8.626 -0.451 RESID 62 (T): HA 4.374 4.374 4.113 0.261 RESID 62 (T): H 8.105 8.105 8.591 -0.486 RESID 63 (T): HA 4.334 4.334 4.191 0.143 RESID 63 (T): H 8.068 8.068 8.171 -0.103 N HA C CA CB H RESID 3 (A): ----- 0.089 ----- ----- ----- -0.431 RESID 4 (C): ----- -0.144 ----- ----- ----- 0.630 RESID 5 (T): ----- 0.116 ----- ----- ----- 0.617 RESID 6 (P): ----- 0.147 ----- ----- ----- ----- RESID 7 (L): ----- -1.138 ----- ----- ----- -0.217 RESID 8 (L): ----- -0.335 ----- ----- ----- 1.026 RESID 9 (H): ----- -0.048 ----- ----- ----- 0.248 RESID 10 (D): ----- -0.406 ----- ----- ----- -0.228 RESID 11 (C): ----- 0.211 ----- ----- ----- -0.372 RESID 12 (S): ----- 0.642 ----- ----- ----- 0.396 RESID 13 (H): ----- 0.220 ----- ----- ----- 0.180 RESID 14 (D): ----- -0.085 ----- ----- ----- -0.555 RESID 15 (R): ----- 0.312 ----- ----- ----- 0.314 RESID 16 (H): ----- 0.356 ----- ----- ----- 0.386 RESID 17 (S): ----- -0.114 ----- ----- ----- -0.325 RESID 18 (C): ----- 0.624 ----- ----- ----- 1.224 RESID 19 (C): ----- -0.193 ----- ----- ----- 0.437 RESID 20 (R): ----- -1.169 ----- ----- ----- -0.333 RESID 21 (G): ----- ----- ----- ----- ----- -0.396 RESID 22 (D): ----- -0.298 ----- ----- ----- -0.004 RESID 23 (M): ----- -0.163 ----- ----- ----- 0.299 RESID 24 (F): ----- 0.206 ----- ----- ----- -0.706 RESID 25 (K): ----- -0.564 ----- ----- ----- 0.042 RESID 26 (Y): ----- 0.362 ----- ----- ----- -0.845 RESID 27 (V): ----- -0.062 ----- ----- ----- 0.356 RESID 28 (C): ----- -0.830 ----- ----- ----- 0.123 RESID 29 (D): ----- -0.077 ----- ----- ----- -0.095 RESID 30 (C): ----- 0.418 ----- ----- ----- -0.150 RESID 31 (F): ----- -0.123 ----- ----- ----- 0.568 RESID 32 (Y): ----- 0.014 ----- ----- ----- 0.217 RESID 33 (P): ----- -0.098 ----- ----- ----- ----- RESID 34 (E): ----- 0.202 ----- ----- ----- -0.007 RESID 35 (G): ----- ----- ----- ----- ----- 0.235 RESID 36 (E): ----- -0.012 ----- ----- ----- -0.137 RESID 37 (D): ----- -0.353 ----- ----- ----- -0.000 RESID 38 (K): ----- 0.173 ----- ----- ----- 0.073 RESID 39 (T): ----- -0.122 ----- ----- ----- 0.589 RESID 40 (E): ----- -0.395 ----- ----- ----- 0.015 RESID 41 (V): ----- 0.032 ----- ----- ----- 0.152 RESID 42 (C): ----- 0.309 ----- ----- ----- -0.186 RESID 43 (S): ----- -0.270 ----- ----- ----- -0.345 RESID 44 (C): ----- -0.322 ----- ----- ----- -0.745 RESID 45 (Q): ----- -0.134 ----- ----- ----- 0.624 RESID 46 (Q): ----- 0.112 ----- ----- ----- 0.280 RESID 47 (P): ----- 0.078 ----- ----- ----- ----- RESID 48 (K): ----- -0.315 ----- ----- ----- 0.410 RESID 49 (S): ----- -0.246 ----- ----- ----- -0.229 RESID 50 (H): ----- 0.316 ----- ----- ----- -0.077 RESID 51 (K): ----- 0.284 ----- ----- ----- 0.035 RESID 52 (I): ----- 0.072 ----- ----- ----- 0.737 RESID 53 (A): ----- 0.062 ----- ----- ----- -0.210 RESID 54 (E): ----- -0.140 ----- ----- ----- 0.057 RESID 55 (K): ----- -0.128 ----- ----- ----- -0.117 RESID 56 (I): ----- -0.186 ----- ----- ----- -0.099 RESID 57 (I): ----- -0.326 ----- ----- ----- -0.222 RESID 58 (D): ----- -0.130 ----- ----- ----- 0.068 RESID 59 (K): ----- -0.963 ----- ----- ----- -0.253 RESID 60 (A): ----- -0.186 ----- ----- ----- -0.241 RESID 61 (K): ----- -0.211 ----- ----- ----- -0.451 RESID 62 (T): ----- 0.261 ----- ----- ----- -0.486 RESID 63 (T): ----- 0.143 ----- ----- ----- -0.103 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 64 Average Difference: 0.085 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 59 Average Difference: -0.036 +/- 0.417 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.581 -0.293 RESID 2 (K): H 8.518 8.518 8.367 0.151 RESID 3 (A): HA 4.387 4.387 4.592 -0.205 RESID 3 (A): H 8.409 8.409 8.494 -0.085 RESID 4 (C): HA 4.859 4.859 4.948 -0.089 RESID 4 (C): H 8.191 8.191 7.768 0.423 RESID 5 (T): HA 4.447 4.447 4.310 0.137 RESID 5 (T): H 9.026 9.026 8.241 0.785 RESID 6 (P): HA 4.240 4.240 4.056 0.184 RESID 7 (L): HA 3.203 3.203 4.460 -1.257 RESID 7 (L): H 7.703 7.703 8.173 -0.470 RESID 8 (L): HA 3.822 3.822 4.008 -0.186 RESID 8 (L): H 9.450 9.450 8.945 0.505 RESID 9 (H): HA 4.719 4.719 4.872 -0.153 RESID 9 (H): H 8.125 8.125 7.890 0.235 RESID 10 (D): HA 4.851 4.851 5.084 -0.233 RESID 10 (D): H 8.368 8.368 8.521 -0.153 RESID 11 (C): HA 5.119 5.119 4.847 0.272 RESID 11 (C): H 8.035 8.035 8.392 -0.357 RESID 12 (S): HA 4.698 4.698 4.144 0.554 RESID 12 (S): H 8.785 8.785 8.183 0.602 RESID 13 (H): HA 4.622 4.622 4.324 0.298 RESID 13 (H): H 8.595 8.595 8.525 0.070 RESID 14 (D): HA 4.675 4.675 4.515 0.160 RESID 14 (D): H 7.284 7.284 7.779 -0.495 RESID 15 (R): HA 4.672 4.672 4.162 0.510 RESID 15 (R): H 9.017 9.017 8.702 0.315 RESID 16 (H): HA 5.042 5.042 4.774 0.268 RESID 16 (H): H 8.529 8.529 7.902 0.627 RESID 17 (S): HA 4.472 4.472 4.596 -0.124 RESID 17 (S): H 7.481 7.481 7.804 -0.323 RESID 18 (C): HA 5.052 5.052 4.399 0.653 RESID 18 (C): H 8.713 8.713 7.739 0.974 RESID 19 (C): HA 4.477 4.477 4.658 -0.181 RESID 19 (C): H 8.935 8.935 8.382 0.553 RESID 20 (R): HA 4.162 4.162 4.565 -0.403 RESID 20 (R): H 8.186 8.186 8.452 -0.266 RESID 21 (G): H 7.686 7.686 8.229 -0.543 RESID 22 (D): HA 4.299 4.299 4.568 -0.269 RESID 22 (D): H 8.447 8.447 8.563 -0.116 RESID 23 (M): HA 4.354 4.354 4.361 -0.007 RESID 23 (M): H 8.219 8.219 7.835 0.384 RESID 24 (F): HA 4.742 4.742 4.581 0.161 RESID 24 (F): H 7.225 7.225 7.883 -0.658 RESID 25 (K): HA 4.091 4.091 4.808 -0.717 RESID 25 (K): H 8.502 8.502 8.646 -0.144 RESID 26 (Y): HA 5.057 5.057 4.798 0.259 RESID 26 (Y): H 7.625 7.625 8.622 -0.997 RESID 27 (V): HA 4.457 4.457 4.573 -0.116 RESID 27 (V): H 9.082 9.082 8.935 0.147 RESID 28 (C): HA 4.693 4.693 5.402 -0.709 RESID 28 (C): H 8.824 8.824 8.885 -0.061 RESID 29 (D): HA 4.933 4.933 5.074 -0.141 RESID 29 (D): H 8.615 8.615 8.857 -0.242 RESID 30 (C): HA 5.780 5.780 5.472 0.308 RESID 30 (C): H 8.562 8.562 8.714 -0.152 RESID 31 (F): HA 4.755 4.755 5.090 -0.335 RESID 31 (F): H 9.083 9.083 8.649 0.434 RESID 32 (Y): HA 4.938 4.938 5.017 -0.079 RESID 32 (Y): H 8.682 8.682 8.599 0.083 RESID 33 (P): HA 4.482 4.482 4.385 0.097 RESID 34 (E): HA 4.300 4.300 3.898 0.402 RESID 34 (E): H 8.529 8.529 8.507 0.022 RESID 35 (G): H 8.253 8.253 7.665 0.588 RESID 36 (E): HA 4.214 4.214 4.315 -0.101 RESID 36 (E): H 8.174 8.174 8.351 -0.177 RESID 37 (D): HA 4.507 4.507 4.934 -0.427 RESID 37 (D): H 8.339 8.339 8.641 -0.302 RESID 38 (K): HA 4.450 4.450 4.570 -0.120 RESID 38 (K): H 7.963 7.963 7.885 0.078 RESID 39 (T): HA 4.311 4.311 4.516 -0.205 RESID 39 (T): H 7.944 7.944 7.584 0.360 RESID 40 (E): HA 3.887 3.887 4.784 -0.897 RESID 40 (E): H 8.409 8.409 8.534 -0.125 RESID 41 (V): HA 4.050 4.050 3.972 0.078 RESID 41 (V): H 8.380 8.380 8.376 0.004 RESID 42 (C): HA 5.754 5.754 5.470 0.284 RESID 42 (C): H 8.718 8.718 8.939 -0.221 RESID 43 (S): HA 5.198 5.198 5.380 -0.182 RESID 43 (S): H 8.833 8.833 9.242 -0.409 RESID 44 (C): HA 5.215 5.215 5.537 -0.322 RESID 44 (C): H 7.931 7.931 8.722 -0.791 RESID 45 (Q): HA 4.655 4.655 4.817 -0.162 RESID 45 (Q): H 9.842 9.842 9.248 0.594 RESID 46 (Q): HA 4.727 4.727 4.668 0.059 RESID 46 (Q): H 8.887 8.887 8.644 0.243 RESID 47 (P): HA 4.390 4.390 4.280 0.110 RESID 48 (K): HA 4.242 4.242 4.113 0.129 RESID 48 (K): H 8.376 8.376 8.105 0.271 RESID 49 (S): HA 4.343 4.343 4.289 0.054 RESID 49 (S): H 8.187 8.187 8.422 -0.235 RESID 50 (H): HA 4.677 4.677 4.624 0.053 RESID 50 (H): H 8.496 8.496 7.840 0.655 RESID 51 (K): HA 4.264 4.264 4.573 -0.309 RESID 51 (K): H 8.287 8.287 8.330 -0.043 RESID 52 (I): HA 4.100 4.100 4.133 -0.033 RESID 52 (I): H 8.173 8.173 8.181 -0.008 RESID 53 (A): HA 4.284 4.284 4.237 0.047 RESID 53 (A): H 8.322 8.322 8.174 0.148 RESID 54 (E): HA 4.272 4.272 4.420 -0.148 RESID 54 (E): H 8.206 8.206 8.649 -0.443 RESID 55 (K): HA 4.270 4.270 4.173 0.097 RESID 55 (K): H 8.287 8.287 7.967 0.320 RESID 56 (I): HA 4.108 4.108 4.175 -0.067 RESID 56 (I): H 8.157 8.157 7.526 0.631 RESID 57 (I): HA 4.122 4.122 4.003 0.119 RESID 57 (I): H 8.192 8.192 8.431 -0.239 RESID 58 (D): HA 4.640 4.640 4.743 -0.103 RESID 58 (D): H 8.408 8.408 8.401 0.007 RESID 59 (K): HA 4.218 4.218 4.142 0.076 RESID 59 (K): H 8.254 8.254 8.284 -0.030 RESID 60 (A): HA 4.262 4.262 4.100 0.162 RESID 60 (A): H 8.183 8.183 8.097 0.086 RESID 61 (K): HA 4.335 4.335 4.339 -0.004 RESID 61 (K): H 8.175 8.175 7.722 0.453 RESID 62 (T): HA 4.374 4.374 4.457 -0.083 RESID 62 (T): H 8.105 8.105 7.999 0.106 RESID 63 (T): HA 4.334 4.334 4.893 -0.559 RESID 63 (T): H 8.068 8.068 8.202 -0.134 N HA C CA CB H RESID 3 (A): ----- -0.205 ----- ----- ----- -0.085 RESID 4 (C): ----- -0.089 ----- ----- ----- 0.423 RESID 5 (T): ----- 0.137 ----- ----- ----- 0.785 RESID 6 (P): ----- 0.184 ----- ----- ----- ----- RESID 7 (L): ----- -1.257 ----- ----- ----- -0.470 RESID 8 (L): ----- -0.186 ----- ----- ----- 0.505 RESID 9 (H): ----- -0.153 ----- ----- ----- 0.235 RESID 10 (D): ----- -0.233 ----- ----- ----- -0.153 RESID 11 (C): ----- 0.272 ----- ----- ----- -0.357 RESID 12 (S): ----- 0.554 ----- ----- ----- 0.602 RESID 13 (H): ----- 0.298 ----- ----- ----- 0.070 RESID 14 (D): ----- 0.160 ----- ----- ----- -0.495 RESID 15 (R): ----- 0.510 ----- ----- ----- 0.315 RESID 16 (H): ----- 0.268 ----- ----- ----- 0.627 RESID 17 (S): ----- -0.124 ----- ----- ----- -0.323 RESID 18 (C): ----- 0.653 ----- ----- ----- 0.974 RESID 19 (C): ----- -0.181 ----- ----- ----- 0.553 RESID 20 (R): ----- -0.403 ----- ----- ----- -0.266 RESID 21 (G): ----- ----- ----- ----- ----- -0.543 RESID 22 (D): ----- -0.269 ----- ----- ----- -0.116 RESID 23 (M): ----- -0.007 ----- ----- ----- 0.384 RESID 24 (F): ----- 0.161 ----- ----- ----- -0.658 RESID 25 (K): ----- -0.717 ----- ----- ----- -0.144 RESID 26 (Y): ----- 0.259 ----- ----- ----- -0.997 RESID 27 (V): ----- -0.116 ----- ----- ----- 0.147 RESID 28 (C): ----- -0.709 ----- ----- ----- -0.061 RESID 29 (D): ----- -0.141 ----- ----- ----- -0.242 RESID 30 (C): ----- 0.308 ----- ----- ----- -0.152 RESID 31 (F): ----- -0.335 ----- ----- ----- 0.434 RESID 32 (Y): ----- -0.079 ----- ----- ----- 0.083 RESID 33 (P): ----- 0.097 ----- ----- ----- ----- RESID 34 (E): ----- 0.402 ----- ----- ----- 0.022 RESID 35 (G): ----- ----- ----- ----- ----- 0.588 RESID 36 (E): ----- -0.101 ----- ----- ----- -0.177 RESID 37 (D): ----- -0.427 ----- ----- ----- -0.302 RESID 38 (K): ----- -0.120 ----- ----- ----- 0.078 RESID 39 (T): ----- -0.205 ----- ----- ----- 0.360 RESID 40 (E): ----- -0.897 ----- ----- ----- -0.125 RESID 41 (V): ----- 0.078 ----- ----- ----- 0.004 RESID 42 (C): ----- 0.284 ----- ----- ----- -0.221 RESID 43 (S): ----- -0.182 ----- ----- ----- -0.409 RESID 44 (C): ----- -0.322 ----- ----- ----- -0.791 RESID 45 (Q): ----- -0.162 ----- ----- ----- 0.594 RESID 46 (Q): ----- 0.059 ----- ----- ----- 0.243 RESID 47 (P): ----- 0.110 ----- ----- ----- ----- RESID 48 (K): ----- 0.129 ----- ----- ----- 0.271 RESID 49 (S): ----- 0.054 ----- ----- ----- -0.235 RESID 50 (H): ----- 0.053 ----- ----- ----- 0.655 RESID 51 (K): ----- -0.309 ----- ----- ----- -0.043 RESID 52 (I): ----- -0.033 ----- ----- ----- -0.008 RESID 53 (A): ----- 0.047 ----- ----- ----- 0.148 RESID 54 (E): ----- -0.148 ----- ----- ----- -0.443 RESID 55 (K): ----- 0.097 ----- ----- ----- 0.320 RESID 56 (I): ----- -0.067 ----- ----- ----- 0.631 RESID 57 (I): ----- 0.119 ----- ----- ----- -0.239 RESID 58 (D): ----- -0.103 ----- ----- ----- 0.007 RESID 59 (K): ----- 0.076 ----- ----- ----- -0.030 RESID 60 (A): ----- 0.162 ----- ----- ----- 0.086 RESID 61 (K): ----- -0.004 ----- ----- ----- 0.453 RESID 62 (T): ----- -0.083 ----- ----- ----- 0.106 RESID 63 (T): ----- -0.559 ----- ----- ----- -0.134 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 64 Average Difference: 0.065 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 59 Average Difference: -0.045 +/- 0.406 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.227 0.061 RESID 2 (K): H 8.518 8.518 8.282 0.236 RESID 3 (A): HA 4.387 4.387 4.549 -0.162 RESID 3 (A): H 8.409 8.409 8.343 0.066 RESID 4 (C): HA 4.859 4.859 5.161 -0.302 RESID 4 (C): H 8.191 8.191 7.982 0.209 RESID 5 (T): HA 4.447 4.447 4.375 0.072 RESID 5 (T): H 9.026 9.026 8.395 0.631 RESID 6 (P): HA 4.240 4.240 4.087 0.153 RESID 7 (L): HA 3.203 3.203 4.423 -1.220 RESID 7 (L): H 7.703 7.703 8.212 -0.509 RESID 8 (L): HA 3.822 3.822 3.998 -0.176 RESID 8 (L): H 9.450 9.450 8.921 0.529 RESID 9 (H): HA 4.719 4.719 4.819 -0.100 RESID 9 (H): H 8.125 8.125 7.837 0.288 RESID 10 (D): HA 4.851 4.851 5.245 -0.394 RESID 10 (D): H 8.368 8.368 8.612 -0.244 RESID 11 (C): HA 5.119 5.119 4.960 0.159 RESID 11 (C): H 8.035 8.035 8.517 -0.482 RESID 12 (S): HA 4.698 4.698 4.062 0.636 RESID 12 (S): H 8.785 8.785 8.186 0.599 RESID 13 (H): HA 4.622 4.622 4.351 0.271 RESID 13 (H): H 8.595 8.595 8.361 0.234 RESID 14 (D): HA 4.675 4.675 4.560 0.115 RESID 14 (D): H 7.284 7.284 7.644 -0.360 RESID 15 (R): HA 4.672 4.672 4.156 0.516 RESID 15 (R): H 9.017 9.017 8.697 0.320 RESID 16 (H): HA 5.042 5.042 4.758 0.284 RESID 16 (H): H 8.529 8.529 8.136 0.393 RESID 17 (S): HA 4.472 4.472 4.439 0.033 RESID 17 (S): H 7.481 7.481 7.909 -0.428 RESID 18 (C): HA 5.052 5.052 4.399 0.653 RESID 18 (C): H 8.713 8.713 7.571 1.142 RESID 19 (C): HA 4.477 4.477 4.575 -0.098 RESID 19 (C): H 8.935 8.935 8.285 0.650 RESID 20 (R): HA 4.162 4.162 4.560 -0.398 RESID 20 (R): H 8.186 8.186 8.433 -0.247 RESID 21 (G): H 7.686 7.686 8.088 -0.402 RESID 22 (D): HA 4.299 4.299 4.555 -0.256 RESID 22 (D): H 8.447 8.447 8.610 -0.163 RESID 23 (M): HA 4.354 4.354 4.383 -0.029 RESID 23 (M): H 8.219 8.219 7.863 0.356 RESID 24 (F): HA 4.742 4.742 4.654 0.088 RESID 24 (F): H 7.225 7.225 7.655 -0.430 RESID 25 (K): HA 4.091 4.091 4.685 -0.594 RESID 25 (K): H 8.502 8.502 8.538 -0.036 RESID 26 (Y): HA 5.057 5.057 4.795 0.262 RESID 26 (Y): H 7.625 7.625 8.530 -0.905 RESID 27 (V): HA 4.457 4.457 4.530 -0.073 RESID 27 (V): H 9.082 9.082 8.857 0.225 RESID 28 (C): HA 4.693 4.693 5.383 -0.690 RESID 28 (C): H 8.824 8.824 8.868 -0.044 RESID 29 (D): HA 4.933 4.933 4.991 -0.058 RESID 29 (D): H 8.615 8.615 8.690 -0.075 RESID 30 (C): HA 5.780 5.780 5.164 0.616 RESID 30 (C): H 8.562 8.562 8.574 -0.012 RESID 31 (F): HA 4.755 4.755 4.870 -0.115 RESID 31 (F): H 9.083 9.083 8.403 0.680 RESID 32 (Y): HA 4.938 4.938 4.898 0.040 RESID 32 (Y): H 8.682 8.682 8.583 0.099 RESID 33 (P): HA 4.482 4.482 4.510 -0.028 RESID 34 (E): HA 4.300 4.300 4.000 0.300 RESID 34 (E): H 8.529 8.529 8.839 -0.310 RESID 35 (G): H 8.253 8.253 8.185 0.068 RESID 36 (E): HA 4.214 4.214 4.567 -0.353 RESID 36 (E): H 8.174 8.174 7.615 0.559 RESID 37 (D): HA 4.507 4.507 4.712 -0.205 RESID 37 (D): H 8.339 8.339 8.741 -0.402 RESID 38 (K): HA 4.450 4.450 4.494 -0.044 RESID 38 (K): H 7.963 7.963 8.167 -0.204 RESID 39 (T): HA 4.311 4.311 4.526 -0.215 RESID 39 (T): H 7.944 7.944 7.587 0.357 RESID 40 (E): HA 3.887 3.887 4.347 -0.460 RESID 40 (E): H 8.409 8.409 8.394 0.015 RESID 41 (V): HA 4.050 4.050 4.167 -0.117 RESID 41 (V): H 8.380 8.380 8.369 0.011 RESID 42 (C): HA 5.754 5.754 5.348 0.406 RESID 42 (C): H 8.718 8.718 8.715 0.003 RESID 43 (S): HA 5.198 5.198 5.300 -0.102 RESID 43 (S): H 8.833 8.833 8.992 -0.159 RESID 44 (C): HA 5.215 5.215 5.461 -0.246 RESID 44 (C): H 7.931 7.931 8.779 -0.848 RESID 45 (Q): HA 4.655 4.655 4.813 -0.158 RESID 45 (Q): H 9.842 9.842 9.158 0.684 RESID 46 (Q): HA 4.727 4.727 4.676 0.051 RESID 46 (Q): H 8.887 8.887 8.626 0.261 RESID 47 (P): HA 4.390 4.390 4.349 0.041 RESID 48 (K): HA 4.242 4.242 4.282 -0.040 RESID 48 (K): H 8.376 8.376 7.645 0.731 RESID 49 (S): HA 4.343 4.343 4.213 0.130 RESID 49 (S): H 8.187 8.187 8.592 -0.405 RESID 50 (H): HA 4.677 4.677 4.349 0.328 RESID 50 (H): H 8.496 8.496 8.671 -0.175 RESID 51 (K): HA 4.264 4.264 4.173 0.091 RESID 51 (K): H 8.287 8.287 7.849 0.438 RESID 52 (I): HA 4.100 4.100 3.955 0.145 RESID 52 (I): H 8.173 8.173 8.082 0.091 RESID 53 (A): HA 4.284 4.284 4.361 -0.077 RESID 53 (A): H 8.322 8.322 8.142 0.180 RESID 54 (E): HA 4.272 4.272 4.182 0.090 RESID 54 (E): H 8.206 8.206 8.272 -0.066 RESID 55 (K): HA 4.270 4.270 4.106 0.164 RESID 55 (K): H 8.287 8.287 8.401 -0.114 RESID 56 (I): HA 4.108 4.108 4.290 -0.182 RESID 56 (I): H 8.157 8.157 8.290 -0.133 RESID 57 (I): HA 4.122 4.122 4.065 0.057 RESID 57 (I): H 8.192 8.192 8.416 -0.224 RESID 58 (D): HA 4.640 4.640 4.789 -0.149 RESID 58 (D): H 8.408 8.408 8.320 0.088 RESID 59 (K): HA 4.218 4.218 4.350 -0.132 RESID 59 (K): H 8.254 8.254 8.619 -0.365 RESID 60 (A): HA 4.262 4.262 4.564 -0.302 RESID 60 (A): H 8.183 8.183 8.179 0.004 RESID 61 (K): HA 4.335 4.335 4.218 0.117 RESID 61 (K): H 8.175 8.175 8.192 -0.017 RESID 62 (T): HA 4.374 4.374 4.343 0.031 RESID 62 (T): H 8.105 8.105 8.402 -0.297 RESID 63 (T): HA 4.334 4.334 4.362 -0.028 RESID 63 (T): H 8.068 8.068 7.644 0.424 N HA C CA CB H RESID 3 (A): ----- -0.162 ----- ----- ----- 0.066 RESID 4 (C): ----- -0.302 ----- ----- ----- 0.209 RESID 5 (T): ----- 0.072 ----- ----- ----- 0.631 RESID 6 (P): ----- 0.153 ----- ----- ----- ----- RESID 7 (L): ----- -1.220 ----- ----- ----- -0.509 RESID 8 (L): ----- -0.176 ----- ----- ----- 0.529 RESID 9 (H): ----- -0.100 ----- ----- ----- 0.288 RESID 10 (D): ----- -0.394 ----- ----- ----- -0.244 RESID 11 (C): ----- 0.159 ----- ----- ----- -0.482 RESID 12 (S): ----- 0.636 ----- ----- ----- 0.599 RESID 13 (H): ----- 0.271 ----- ----- ----- 0.234 RESID 14 (D): ----- 0.115 ----- ----- ----- -0.360 RESID 15 (R): ----- 0.516 ----- ----- ----- 0.320 RESID 16 (H): ----- 0.284 ----- ----- ----- 0.393 RESID 17 (S): ----- 0.033 ----- ----- ----- -0.428 RESID 18 (C): ----- 0.653 ----- ----- ----- 1.142 RESID 19 (C): ----- -0.098 ----- ----- ----- 0.650 RESID 20 (R): ----- -0.398 ----- ----- ----- -0.247 RESID 21 (G): ----- ----- ----- ----- ----- -0.402 RESID 22 (D): ----- -0.256 ----- ----- ----- -0.163 RESID 23 (M): ----- -0.029 ----- ----- ----- 0.356 RESID 24 (F): ----- 0.088 ----- ----- ----- -0.430 RESID 25 (K): ----- -0.594 ----- ----- ----- -0.036 RESID 26 (Y): ----- 0.262 ----- ----- ----- -0.905 RESID 27 (V): ----- -0.073 ----- ----- ----- 0.225 RESID 28 (C): ----- -0.690 ----- ----- ----- -0.044 RESID 29 (D): ----- -0.058 ----- ----- ----- -0.075 RESID 30 (C): ----- 0.616 ----- ----- ----- -0.012 RESID 31 (F): ----- -0.115 ----- ----- ----- 0.680 RESID 32 (Y): ----- 0.040 ----- ----- ----- 0.099 RESID 33 (P): ----- -0.028 ----- ----- ----- ----- RESID 34 (E): ----- 0.300 ----- ----- ----- -0.310 RESID 35 (G): ----- ----- ----- ----- ----- 0.068 RESID 36 (E): ----- -0.353 ----- ----- ----- 0.559 RESID 37 (D): ----- -0.205 ----- ----- ----- -0.402 RESID 38 (K): ----- -0.044 ----- ----- ----- -0.204 RESID 39 (T): ----- -0.215 ----- ----- ----- 0.357 RESID 40 (E): ----- -0.460 ----- ----- ----- 0.015 RESID 41 (V): ----- -0.117 ----- ----- ----- 0.011 RESID 42 (C): ----- 0.406 ----- ----- ----- 0.003 RESID 43 (S): ----- -0.102 ----- ----- ----- -0.159 RESID 44 (C): ----- -0.246 ----- ----- ----- -0.848 RESID 45 (Q): ----- -0.158 ----- ----- ----- 0.684 RESID 46 (Q): ----- 0.051 ----- ----- ----- 0.261 RESID 47 (P): ----- 0.041 ----- ----- ----- ----- RESID 48 (K): ----- -0.040 ----- ----- ----- 0.731 RESID 49 (S): ----- 0.130 ----- ----- ----- -0.405 RESID 50 (H): ----- 0.328 ----- ----- ----- -0.175 RESID 51 (K): ----- 0.091 ----- ----- ----- 0.438 RESID 52 (I): ----- 0.145 ----- ----- ----- 0.091 RESID 53 (A): ----- -0.077 ----- ----- ----- 0.180 RESID 54 (E): ----- 0.090 ----- ----- ----- -0.066 RESID 55 (K): ----- 0.164 ----- ----- ----- -0.114 RESID 56 (I): ----- -0.182 ----- ----- ----- -0.133 RESID 57 (I): ----- 0.057 ----- ----- ----- -0.224 RESID 58 (D): ----- -0.149 ----- ----- ----- 0.088 RESID 59 (K): ----- -0.132 ----- ----- ----- -0.365 RESID 60 (A): ----- -0.302 ----- ----- ----- 0.004 RESID 61 (K): ----- 0.117 ----- ----- ----- -0.017 RESID 62 (T): ----- 0.031 ----- ----- ----- -0.297 RESID 63 (T): ----- -0.028 ----- ----- ----- 0.424 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 64 Average Difference: 0.035 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 59 Average Difference: -0.043 +/- 0.403 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.521 -0.233 RESID 2 (K): H 8.518 8.518 7.873 0.645 RESID 3 (A): HA 4.387 4.387 4.350 0.037 RESID 3 (A): H 8.409 8.409 8.635 -0.226 RESID 4 (C): HA 4.859 4.859 4.918 -0.059 RESID 4 (C): H 8.191 8.191 7.619 0.572 RESID 5 (T): HA 4.447 4.447 4.321 0.126 RESID 5 (T): H 9.026 9.026 8.179 0.847 RESID 6 (P): HA 4.240 4.240 4.053 0.187 RESID 7 (L): HA 3.203 3.203 4.428 -1.225 RESID 7 (L): H 7.703 7.703 8.248 -0.545 RESID 8 (L): HA 3.822 3.822 4.057 -0.235 RESID 8 (L): H 9.450 9.450 8.947 0.503 RESID 9 (H): HA 4.719 4.719 4.813 -0.094 RESID 9 (H): H 8.125 8.125 7.851 0.274 RESID 10 (D): HA 4.851 4.851 5.237 -0.386 RESID 10 (D): H 8.368 8.368 8.603 -0.235 RESID 11 (C): HA 5.119 5.119 4.986 0.133 RESID 11 (C): H 8.035 8.035 8.484 -0.449 RESID 12 (S): HA 4.698 4.698 4.104 0.594 RESID 12 (S): H 8.785 8.785 8.345 0.440 RESID 13 (H): HA 4.622 4.622 4.401 0.221 RESID 13 (H): H 8.595 8.595 8.439 0.156 RESID 14 (D): HA 4.675 4.675 4.791 -0.116 RESID 14 (D): H 7.284 7.284 7.791 -0.507 RESID 15 (R): HA 4.672 4.672 4.349 0.323 RESID 15 (R): H 9.017 9.017 8.509 0.508 RESID 16 (H): HA 5.042 5.042 4.668 0.374 RESID 16 (H): H 8.529 8.529 8.367 0.162 RESID 17 (S): HA 4.472 4.472 4.423 0.049 RESID 17 (S): H 7.481 7.481 7.906 -0.425 RESID 18 (C): HA 5.052 5.052 4.414 0.638 RESID 18 (C): H 8.713 8.713 7.525 1.188 RESID 19 (C): HA 4.477 4.477 4.593 -0.116 RESID 19 (C): H 8.935 8.935 8.326 0.609 RESID 20 (R): HA 4.162 4.162 5.263 -1.101 RESID 20 (R): H 8.186 8.186 8.592 -0.406 RESID 21 (G): H 7.686 7.686 8.146 -0.460 RESID 22 (D): HA 4.299 4.299 4.523 -0.224 RESID 22 (D): H 8.447 8.447 8.635 -0.188 RESID 23 (M): HA 4.354 4.354 4.486 -0.132 RESID 23 (M): H 8.219 8.219 7.899 0.320 RESID 24 (F): HA 4.742 4.742 4.569 0.173 RESID 24 (F): H 7.225 7.225 7.826 -0.601 RESID 25 (K): HA 4.091 4.091 4.764 -0.673 RESID 25 (K): H 8.502 8.502 8.365 0.137 RESID 26 (Y): HA 5.057 5.057 4.828 0.229 RESID 26 (Y): H 7.625 7.625 8.573 -0.948 RESID 27 (V): HA 4.457 4.457 4.551 -0.094 RESID 27 (V): H 9.082 9.082 8.806 0.276 RESID 28 (C): HA 4.693 4.693 5.416 -0.723 RESID 28 (C): H 8.824 8.824 8.840 -0.016 RESID 29 (D): HA 4.933 4.933 5.062 -0.129 RESID 29 (D): H 8.615 8.615 8.798 -0.183 RESID 30 (C): HA 5.780 5.780 5.459 0.321 RESID 30 (C): H 8.562 8.562 8.690 -0.128 RESID 31 (F): HA 4.755 4.755 5.075 -0.320 RESID 31 (F): H 9.083 9.083 8.598 0.485 RESID 32 (Y): HA 4.938 4.938 5.011 -0.073 RESID 32 (Y): H 8.682 8.682 8.598 0.084 RESID 33 (P): HA 4.482 4.482 4.355 0.127 RESID 34 (E): HA 4.300 4.300 3.960 0.340 RESID 34 (E): H 8.529 8.529 8.559 -0.030 RESID 35 (G): H 8.253 8.253 7.623 0.630 RESID 36 (E): HA 4.214 4.214 4.213 0.001 RESID 36 (E): H 8.174 8.174 8.340 -0.166 RESID 37 (D): HA 4.507 4.507 5.027 -0.520 RESID 37 (D): H 8.339 8.339 8.910 -0.571 RESID 38 (K): HA 4.450 4.450 4.456 -0.006 RESID 38 (K): H 7.963 7.963 7.990 -0.027 RESID 39 (T): HA 4.311 4.311 4.489 -0.178 RESID 39 (T): H 7.944 7.944 7.717 0.227 RESID 40 (E): HA 3.887 3.887 4.654 -0.767 RESID 40 (E): H 8.409 8.409 8.608 -0.199 RESID 41 (V): HA 4.050 4.050 3.988 0.062 RESID 41 (V): H 8.380 8.380 8.434 -0.054 RESID 42 (C): HA 5.754 5.754 5.465 0.289 RESID 42 (C): H 8.718 8.718 8.952 -0.234 RESID 43 (S): HA 5.198 5.198 5.419 -0.221 RESID 43 (S): H 8.833 8.833 9.221 -0.388 RESID 44 (C): HA 5.215 5.215 5.530 -0.315 RESID 44 (C): H 7.931 7.931 8.817 -0.886 RESID 45 (Q): HA 4.655 4.655 4.818 -0.163 RESID 45 (Q): H 9.842 9.842 9.260 0.582 RESID 46 (Q): HA 4.727 4.727 4.688 0.039 RESID 46 (Q): H 8.887 8.887 8.643 0.244 RESID 47 (P): HA 4.390 4.390 4.322 0.068 RESID 48 (K): HA 4.242 4.242 4.140 0.102 RESID 48 (K): H 8.376 8.376 7.986 0.390 RESID 49 (S): HA 4.343 4.343 4.611 -0.268 RESID 49 (S): H 8.187 8.187 8.184 0.003 RESID 50 (H): HA 4.677 4.677 4.993 -0.316 RESID 50 (H): H 8.496 8.496 8.003 0.493 RESID 51 (K): HA 4.264 4.264 4.582 -0.318 RESID 51 (K): H 8.287 8.287 8.264 0.023 RESID 52 (I): HA 4.100 4.100 4.052 0.048 RESID 52 (I): H 8.173 8.173 8.321 -0.148 RESID 53 (A): HA 4.284 4.284 4.351 -0.067 RESID 53 (A): H 8.322 8.322 8.390 -0.068 RESID 54 (E): HA 4.272 4.272 4.470 -0.198 RESID 54 (E): H 8.206 8.206 8.617 -0.411 RESID 55 (K): HA 4.270 4.270 4.225 0.045 RESID 55 (K): H 8.287 8.287 8.135 0.152 RESID 56 (I): HA 4.108 4.108 4.300 -0.192 RESID 56 (I): H 8.157 8.157 8.122 0.035 RESID 57 (I): HA 4.122 4.122 4.524 -0.402 RESID 57 (I): H 8.192 8.192 8.164 0.028 RESID 58 (D): HA 4.640 4.640 4.504 0.136 RESID 58 (D): H 8.408 8.408 8.521 -0.113 RESID 59 (K): HA 4.218 4.218 4.390 -0.172 RESID 59 (K): H 8.254 8.254 8.500 -0.246 RESID 60 (A): HA 4.262 4.262 4.454 -0.192 RESID 60 (A): H 8.183 8.183 7.790 0.393 RESID 61 (K): HA 4.335 4.335 4.305 0.030 RESID 61 (K): H 8.175 8.175 8.512 -0.337 RESID 62 (T): HA 4.374 4.374 4.288 0.086 RESID 62 (T): H 8.105 8.105 8.029 0.076 RESID 63 (T): HA 4.334 4.334 4.383 -0.049 RESID 63 (T): H 8.068 8.068 8.317 -0.249 N HA C CA CB H RESID 3 (A): ----- 0.037 ----- ----- ----- -0.226 RESID 4 (C): ----- -0.059 ----- ----- ----- 0.572 RESID 5 (T): ----- 0.126 ----- ----- ----- 0.847 RESID 6 (P): ----- 0.187 ----- ----- ----- ----- RESID 7 (L): ----- -1.225 ----- ----- ----- -0.545 RESID 8 (L): ----- -0.235 ----- ----- ----- 0.503 RESID 9 (H): ----- -0.094 ----- ----- ----- 0.274 RESID 10 (D): ----- -0.386 ----- ----- ----- -0.235 RESID 11 (C): ----- 0.133 ----- ----- ----- -0.449 RESID 12 (S): ----- 0.594 ----- ----- ----- 0.440 RESID 13 (H): ----- 0.221 ----- ----- ----- 0.156 RESID 14 (D): ----- -0.116 ----- ----- ----- -0.507 RESID 15 (R): ----- 0.323 ----- ----- ----- 0.508 RESID 16 (H): ----- 0.374 ----- ----- ----- 0.162 RESID 17 (S): ----- 0.049 ----- ----- ----- -0.425 RESID 18 (C): ----- 0.638 ----- ----- ----- 1.188 RESID 19 (C): ----- -0.116 ----- ----- ----- 0.609 RESID 20 (R): ----- -1.101 ----- ----- ----- -0.406 RESID 21 (G): ----- ----- ----- ----- ----- -0.460 RESID 22 (D): ----- -0.224 ----- ----- ----- -0.188 RESID 23 (M): ----- -0.132 ----- ----- ----- 0.320 RESID 24 (F): ----- 0.173 ----- ----- ----- -0.601 RESID 25 (K): ----- -0.673 ----- ----- ----- 0.137 RESID 26 (Y): ----- 0.229 ----- ----- ----- -0.948 RESID 27 (V): ----- -0.094 ----- ----- ----- 0.276 RESID 28 (C): ----- -0.723 ----- ----- ----- -0.016 RESID 29 (D): ----- -0.129 ----- ----- ----- -0.183 RESID 30 (C): ----- 0.321 ----- ----- ----- -0.128 RESID 31 (F): ----- -0.320 ----- ----- ----- 0.485 RESID 32 (Y): ----- -0.073 ----- ----- ----- 0.084 RESID 33 (P): ----- 0.127 ----- ----- ----- ----- RESID 34 (E): ----- 0.340 ----- ----- ----- -0.030 RESID 35 (G): ----- ----- ----- ----- ----- 0.630 RESID 36 (E): ----- 0.001 ----- ----- ----- -0.166 RESID 37 (D): ----- -0.520 ----- ----- ----- -0.571 RESID 38 (K): ----- -0.006 ----- ----- ----- -0.027 RESID 39 (T): ----- -0.178 ----- ----- ----- 0.227 RESID 40 (E): ----- -0.767 ----- ----- ----- -0.199 RESID 41 (V): ----- 0.062 ----- ----- ----- -0.054 RESID 42 (C): ----- 0.289 ----- ----- ----- -0.234 RESID 43 (S): ----- -0.221 ----- ----- ----- -0.388 RESID 44 (C): ----- -0.315 ----- ----- ----- -0.886 RESID 45 (Q): ----- -0.163 ----- ----- ----- 0.582 RESID 46 (Q): ----- 0.039 ----- ----- ----- 0.244 RESID 47 (P): ----- 0.068 ----- ----- ----- ----- RESID 48 (K): ----- 0.102 ----- ----- ----- 0.390 RESID 49 (S): ----- -0.268 ----- ----- ----- 0.003 RESID 50 (H): ----- -0.316 ----- ----- ----- 0.493 RESID 51 (K): ----- -0.318 ----- ----- ----- 0.023 RESID 52 (I): ----- 0.048 ----- ----- ----- -0.148 RESID 53 (A): ----- -0.067 ----- ----- ----- -0.068 RESID 54 (E): ----- -0.198 ----- ----- ----- -0.411 RESID 55 (K): ----- 0.045 ----- ----- ----- 0.152 RESID 56 (I): ----- -0.192 ----- ----- ----- 0.035 RESID 57 (I): ----- -0.402 ----- ----- ----- 0.028 RESID 58 (D): ----- 0.136 ----- ----- ----- -0.113 RESID 59 (K): ----- -0.172 ----- ----- ----- -0.246 RESID 60 (A): ----- -0.192 ----- ----- ----- 0.393 RESID 61 (K): ----- 0.030 ----- ----- ----- -0.337 RESID 62 (T): ----- 0.086 ----- ----- ----- 0.076 RESID 63 (T): ----- -0.049 ----- ----- ----- -0.249 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 64 Average Difference: 0.091 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 59 Average Difference: -0.018 +/- 0.426 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.419 -0.131 RESID 2 (K): H 8.518 8.518 8.059 0.459 RESID 3 (A): HA 4.387 4.387 4.558 -0.171 RESID 3 (A): H 8.409 8.409 8.457 -0.048 RESID 4 (C): HA 4.859 4.859 5.197 -0.338 RESID 4 (C): H 8.191 8.191 7.915 0.276 RESID 5 (T): HA 4.447 4.447 4.401 0.046 RESID 5 (T): H 9.026 9.026 8.335 0.691 RESID 6 (P): HA 4.240 4.240 4.094 0.146 RESID 7 (L): HA 3.203 3.203 4.435 -1.232 RESID 7 (L): H 7.703 7.703 8.249 -0.546 RESID 8 (L): HA 3.822 3.822 4.092 -0.270 RESID 8 (L): H 9.450 9.450 8.633 0.817 RESID 9 (H): HA 4.719 4.719 4.872 -0.153 RESID 9 (H): H 8.125 8.125 7.621 0.504 RESID 10 (D): HA 4.851 4.851 5.041 -0.190 RESID 10 (D): H 8.368 8.368 8.387 -0.019 RESID 11 (C): HA 5.119 5.119 5.011 0.108 RESID 11 (C): H 8.035 8.035 8.396 -0.361 RESID 12 (S): HA 4.698 4.698 4.076 0.622 RESID 12 (S): H 8.785 8.785 8.304 0.481 RESID 13 (H): HA 4.622 4.622 4.337 0.285 RESID 13 (H): H 8.595 8.595 8.515 0.080 RESID 14 (D): HA 4.675 4.675 4.876 -0.201 RESID 14 (D): H 7.284 7.284 7.867 -0.583 RESID 15 (R): HA 4.672 4.672 4.125 0.547 RESID 15 (R): H 9.017 9.017 8.473 0.544 RESID 16 (H): HA 5.042 5.042 4.769 0.273 RESID 16 (H): H 8.529 8.529 8.164 0.365 RESID 17 (S): HA 4.472 4.472 4.588 -0.116 RESID 17 (S): H 7.481 7.481 7.855 -0.374 RESID 18 (C): HA 5.052 5.052 4.440 0.612 RESID 18 (C): H 8.713 8.713 7.558 1.155 RESID 19 (C): HA 4.477 4.477 4.643 -0.166 RESID 19 (C): H 8.935 8.935 8.281 0.654 RESID 20 (R): HA 4.162 4.162 5.355 -1.193 RESID 20 (R): H 8.186 8.186 8.500 -0.314 RESID 21 (G): H 7.686 7.686 8.100 -0.414 RESID 22 (D): HA 4.299 4.299 4.596 -0.297 RESID 22 (D): H 8.447 8.447 8.504 -0.057 RESID 23 (M): HA 4.354 4.354 4.512 -0.158 RESID 23 (M): H 8.219 8.219 7.930 0.289 RESID 24 (F): HA 4.742 4.742 4.665 0.077 RESID 24 (F): H 7.225 7.225 7.890 -0.665 RESID 25 (K): HA 4.091 4.091 4.691 -0.600 RESID 25 (K): H 8.502 8.502 8.462 0.040 RESID 26 (Y): HA 5.057 5.057 4.795 0.262 RESID 26 (Y): H 7.625 7.625 8.513 -0.888 RESID 27 (V): HA 4.457 4.457 4.569 -0.112 RESID 27 (V): H 9.082 9.082 8.891 0.191 RESID 28 (C): HA 4.693 4.693 5.444 -0.751 RESID 28 (C): H 8.824 8.824 8.920 -0.096 RESID 29 (D): HA 4.933 4.933 5.058 -0.125 RESID 29 (D): H 8.615 8.615 8.734 -0.119 RESID 30 (C): HA 5.780 5.780 5.467 0.313 RESID 30 (C): H 8.562 8.562 8.724 -0.162 RESID 31 (F): HA 4.755 4.755 4.925 -0.170 RESID 31 (F): H 9.083 9.083 8.602 0.481 RESID 32 (Y): HA 4.938 4.938 4.897 0.041 RESID 32 (Y): H 8.682 8.682 8.585 0.097 RESID 33 (P): HA 4.482 4.482 4.327 0.155 RESID 34 (E): HA 4.300 4.300 4.100 0.200 RESID 34 (E): H 8.529 8.529 8.400 0.129 RESID 35 (G): H 8.253 8.253 7.988 0.265 RESID 36 (E): HA 4.214 4.214 4.619 -0.405 RESID 36 (E): H 8.174 8.174 8.132 0.042 RESID 37 (D): HA 4.507 4.507 5.015 -0.508 RESID 37 (D): H 8.339 8.339 8.811 -0.472 RESID 38 (K): HA 4.450 4.450 4.479 -0.029 RESID 38 (K): H 7.963 7.963 8.050 -0.087 RESID 39 (T): HA 4.311 4.311 4.456 -0.145 RESID 39 (T): H 7.944 7.944 7.497 0.447 RESID 40 (E): HA 3.887 3.887 4.625 -0.738 RESID 40 (E): H 8.409 8.409 8.239 0.170 RESID 41 (V): HA 4.050 4.050 3.985 0.065 RESID 41 (V): H 8.380 8.380 8.009 0.371 RESID 42 (C): HA 5.754 5.754 5.472 0.282 RESID 42 (C): H 8.718 8.718 8.863 -0.145 RESID 43 (S): HA 5.198 5.198 5.408 -0.210 RESID 43 (S): H 8.833 8.833 9.218 -0.385 RESID 44 (C): HA 5.215 5.215 5.491 -0.276 RESID 44 (C): H 7.931 7.931 8.855 -0.924 RESID 45 (Q): HA 4.655 4.655 4.808 -0.153 RESID 45 (Q): H 9.842 9.842 9.248 0.594 RESID 46 (Q): HA 4.727 4.727 4.618 0.109 RESID 46 (Q): H 8.887 8.887 8.655 0.232 RESID 47 (P): HA 4.390 4.390 4.293 0.097 RESID 48 (K): HA 4.242 4.242 4.457 -0.215 RESID 48 (K): H 8.376 8.376 7.985 0.391 RESID 49 (S): HA 4.343 4.343 4.304 0.039 RESID 49 (S): H 8.187 8.187 8.863 -0.676 RESID 50 (H): HA 4.677 4.677 4.778 -0.101 RESID 50 (H): H 8.496 8.496 7.854 0.642 RESID 51 (K): HA 4.264 4.264 4.530 -0.266 RESID 51 (K): H 8.287 8.287 8.409 -0.122 RESID 52 (I): HA 4.100 4.100 4.119 -0.019 RESID 52 (I): H 8.173 8.173 8.152 0.021 RESID 53 (A): HA 4.284 4.284 4.358 -0.074 RESID 53 (A): H 8.322 8.322 8.342 -0.020 RESID 54 (E): HA 4.272 4.272 4.466 -0.194 RESID 54 (E): H 8.206 8.206 8.510 -0.304 RESID 55 (K): HA 4.270 4.270 4.463 -0.193 RESID 55 (K): H 8.287 8.287 8.383 -0.096 RESID 56 (I): HA 4.108 4.108 4.097 0.011 RESID 56 (I): H 8.157 8.157 8.441 -0.284 RESID 57 (I): HA 4.122 4.122 4.129 -0.007 RESID 57 (I): H 8.192 8.192 8.264 -0.072 RESID 58 (D): HA 4.640 4.640 4.514 0.126 RESID 58 (D): H 8.408 8.408 8.360 0.048 RESID 59 (K): HA 4.218 4.218 4.459 -0.241 RESID 59 (K): H 8.254 8.254 8.343 -0.089 RESID 60 (A): HA 4.262 4.262 4.519 -0.257 RESID 60 (A): H 8.183 8.183 8.083 0.100 RESID 61 (K): HA 4.335 4.335 4.028 0.307 RESID 61 (K): H 8.175 8.175 8.498 -0.323 RESID 62 (T): HA 4.374 4.374 4.107 0.267 RESID 62 (T): H 8.105 8.105 8.127 -0.022 RESID 63 (T): HA 4.334 4.334 4.410 -0.076 RESID 63 (T): H 8.068 8.068 7.584 0.484 N HA C CA CB H RESID 3 (A): ----- -0.171 ----- ----- ----- -0.048 RESID 4 (C): ----- -0.338 ----- ----- ----- 0.276 RESID 5 (T): ----- 0.046 ----- ----- ----- 0.691 RESID 6 (P): ----- 0.146 ----- ----- ----- ----- RESID 7 (L): ----- -1.232 ----- ----- ----- -0.546 RESID 8 (L): ----- -0.270 ----- ----- ----- 0.817 RESID 9 (H): ----- -0.153 ----- ----- ----- 0.504 RESID 10 (D): ----- -0.190 ----- ----- ----- -0.019 RESID 11 (C): ----- 0.108 ----- ----- ----- -0.361 RESID 12 (S): ----- 0.622 ----- ----- ----- 0.481 RESID 13 (H): ----- 0.285 ----- ----- ----- 0.080 RESID 14 (D): ----- -0.201 ----- ----- ----- -0.583 RESID 15 (R): ----- 0.547 ----- ----- ----- 0.544 RESID 16 (H): ----- 0.273 ----- ----- ----- 0.365 RESID 17 (S): ----- -0.116 ----- ----- ----- -0.374 RESID 18 (C): ----- 0.612 ----- ----- ----- 1.155 RESID 19 (C): ----- -0.166 ----- ----- ----- 0.654 RESID 20 (R): ----- -1.193 ----- ----- ----- -0.314 RESID 21 (G): ----- ----- ----- ----- ----- -0.414 RESID 22 (D): ----- -0.297 ----- ----- ----- -0.057 RESID 23 (M): ----- -0.158 ----- ----- ----- 0.289 RESID 24 (F): ----- 0.077 ----- ----- ----- -0.665 RESID 25 (K): ----- -0.600 ----- ----- ----- 0.040 RESID 26 (Y): ----- 0.262 ----- ----- ----- -0.888 RESID 27 (V): ----- -0.112 ----- ----- ----- 0.191 RESID 28 (C): ----- -0.751 ----- ----- ----- -0.096 RESID 29 (D): ----- -0.125 ----- ----- ----- -0.119 RESID 30 (C): ----- 0.313 ----- ----- ----- -0.162 RESID 31 (F): ----- -0.170 ----- ----- ----- 0.481 RESID 32 (Y): ----- 0.041 ----- ----- ----- 0.097 RESID 33 (P): ----- 0.155 ----- ----- ----- ----- RESID 34 (E): ----- 0.200 ----- ----- ----- 0.129 RESID 35 (G): ----- ----- ----- ----- ----- 0.265 RESID 36 (E): ----- -0.405 ----- ----- ----- 0.042 RESID 37 (D): ----- -0.508 ----- ----- ----- -0.472 RESID 38 (K): ----- -0.029 ----- ----- ----- -0.087 RESID 39 (T): ----- -0.145 ----- ----- ----- 0.447 RESID 40 (E): ----- -0.738 ----- ----- ----- 0.170 RESID 41 (V): ----- 0.065 ----- ----- ----- 0.371 RESID 42 (C): ----- 0.282 ----- ----- ----- -0.145 RESID 43 (S): ----- -0.210 ----- ----- ----- -0.385 RESID 44 (C): ----- -0.276 ----- ----- ----- -0.924 RESID 45 (Q): ----- -0.153 ----- ----- ----- 0.594 RESID 46 (Q): ----- 0.109 ----- ----- ----- 0.232 RESID 47 (P): ----- 0.097 ----- ----- ----- ----- RESID 48 (K): ----- -0.215 ----- ----- ----- 0.391 RESID 49 (S): ----- 0.039 ----- ----- ----- -0.676 RESID 50 (H): ----- -0.101 ----- ----- ----- 0.642 RESID 51 (K): ----- -0.266 ----- ----- ----- -0.122 RESID 52 (I): ----- -0.019 ----- ----- ----- 0.021 RESID 53 (A): ----- -0.074 ----- ----- ----- -0.020 RESID 54 (E): ----- -0.194 ----- ----- ----- -0.304 RESID 55 (K): ----- -0.193 ----- ----- ----- -0.096 RESID 56 (I): ----- 0.011 ----- ----- ----- -0.284 RESID 57 (I): ----- -0.007 ----- ----- ----- -0.072 RESID 58 (D): ----- 0.126 ----- ----- ----- 0.048 RESID 59 (K): ----- -0.241 ----- ----- ----- -0.089 RESID 60 (A): ----- -0.257 ----- ----- ----- 0.100 RESID 61 (K): ----- 0.307 ----- ----- ----- -0.323 RESID 62 (T): ----- 0.267 ----- ----- ----- -0.022 RESID 63 (T): ----- -0.076 ----- ----- ----- 0.484 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 64 Average Difference: 0.088 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 59 Average Difference: -0.041 +/- 0.426 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.288 4.288 4.454 -0.166 RESID 2 (K): H 8.518 8.518 8.503 0.015 RESID 3 (A): HA 4.387 4.387 4.610 -0.223 RESID 3 (A): H 8.409 8.409 8.575 -0.166 RESID 4 (C): HA 4.859 4.859 5.214 -0.355 RESID 4 (C): H 8.191 8.191 7.746 0.445 RESID 5 (T): HA 4.447 4.447 4.398 0.049 RESID 5 (T): H 9.026 9.026 8.322 0.704 RESID 6 (P): HA 4.240 4.240 4.352 -0.112 RESID 7 (L): HA 3.203 3.203 3.798 -0.595 RESID 7 (L): H 7.703 7.703 7.366 0.337 RESID 8 (L): HA 3.822 3.822 3.991 -0.169 RESID 8 (L): H 9.450 9.450 8.711 0.739 RESID 9 (H): HA 4.719 4.719 4.757 -0.038 RESID 9 (H): H 8.125 8.125 7.755 0.370 RESID 10 (D): HA 4.851 4.851 4.963 -0.112 RESID 10 (D): H 8.368 8.368 8.516 -0.148 RESID 11 (C): HA 5.119 5.119 4.949 0.170 RESID 11 (C): H 8.035 8.035 8.373 -0.338 RESID 12 (S): HA 4.698 4.698 4.156 0.542 RESID 12 (S): H 8.785 8.785 8.276 0.509 RESID 13 (H): HA 4.622 4.622 4.388 0.234 RESID 13 (H): H 8.595 8.595 8.503 0.092 RESID 14 (D): HA 4.675 4.675 4.887 -0.212 RESID 14 (D): H 7.284 7.284 8.007 -0.723 RESID 15 (R): HA 4.672 4.672 4.345 0.327 RESID 15 (R): H 9.017 9.017 8.664 0.353 RESID 16 (H): HA 5.042 5.042 4.699 0.343 RESID 16 (H): H 8.529 8.529 8.296 0.233 RESID 17 (S): HA 4.472 4.472 4.487 -0.015 RESID 17 (S): H 7.481 7.481 7.906 -0.425 RESID 18 (C): HA 5.052 5.052 4.642 0.410 RESID 18 (C): H 8.713 8.713 7.667 1.046 RESID 19 (C): HA 4.477 4.477 4.618 -0.141 RESID 19 (C): H 8.935 8.935 8.675 0.260 RESID 20 (R): HA 4.162 4.162 4.642 -0.480 RESID 20 (R): H 8.186 8.186 8.531 -0.345 RESID 21 (G): H 7.686 7.686 8.355 -0.669 RESID 22 (D): HA 4.299 4.299 4.558 -0.259 RESID 22 (D): H 8.447 8.447 8.345 0.102 RESID 23 (M): HA 4.354 4.354 4.421 -0.067 RESID 23 (M): H 8.219 8.219 7.916 0.303 RESID 24 (F): HA 4.742 4.742 4.588 0.154 RESID 24 (F): H 7.225 7.225 8.070 -0.845 RESID 25 (K): HA 4.091 4.091 4.477 -0.386 RESID 25 (K): H 8.502 8.502 8.309 0.193 RESID 26 (Y): HA 5.057 5.057 4.889 0.168 RESID 26 (Y): H 7.625 7.625 7.893 -0.268 RESID 27 (V): HA 4.457 4.457 4.587 -0.130 RESID 27 (V): H 9.082 9.082 8.833 0.249 RESID 28 (C): HA 4.693 4.693 5.281 -0.588 RESID 28 (C): H 8.824 8.824 8.972 -0.148 RESID 29 (D): HA 4.933 4.933 4.887 0.046 RESID 29 (D): H 8.615 8.615 8.916 -0.301 RESID 30 (C): HA 5.780 5.780 5.283 0.497 RESID 30 (C): H 8.562 8.562 8.549 0.013 RESID 31 (F): HA 4.755 4.755 4.949 -0.194 RESID 31 (F): H 9.083 9.083 8.383 0.700 RESID 32 (Y): HA 4.938 4.938 5.111 -0.173 RESID 32 (Y): H 8.682 8.682 8.711 -0.029 RESID 33 (P): HA 4.482 4.482 4.589 -0.107 RESID 34 (E): HA 4.300 4.300 4.238 0.062 RESID 34 (E): H 8.529 8.529 8.749 -0.220 RESID 35 (G): H 8.253 8.253 7.807 0.446 RESID 36 (E): HA 4.214 4.214 4.214 -0.000 RESID 36 (E): H 8.174 8.174 8.287 -0.113 RESID 37 (D): HA 4.507 4.507 4.739 -0.232 RESID 37 (D): H 8.339 8.339 8.669 -0.330 RESID 38 (K): HA 4.450 4.450 4.399 0.051 RESID 38 (K): H 7.963 7.963 7.959 0.004 RESID 39 (T): HA 4.311 4.311 4.395 -0.084 RESID 39 (T): H 7.944 7.944 8.078 -0.134 RESID 40 (E): HA 3.887 3.887 4.467 -0.580 RESID 40 (E): H 8.409 8.409 8.484 -0.075 RESID 41 (V): HA 4.050 4.050 4.062 -0.012 RESID 41 (V): H 8.380 8.380 8.707 -0.327 RESID 42 (C): HA 5.754 5.754 5.334 0.420 RESID 42 (C): H 8.718 8.718 8.851 -0.133 RESID 43 (S): HA 5.198 5.198 5.287 -0.089 RESID 43 (S): H 8.833 8.833 9.208 -0.375 RESID 44 (C): HA 5.215 5.215 5.576 -0.361 RESID 44 (C): H 7.931 7.931 8.893 -0.962 RESID 45 (Q): HA 4.655 4.655 4.798 -0.143 RESID 45 (Q): H 9.842 9.842 9.134 0.708 RESID 46 (Q): HA 4.727 4.727 4.777 -0.050 RESID 46 (Q): H 8.887 8.887 8.677 0.210 RESID 47 (P): HA 4.390 4.390 4.403 -0.013 RESID 48 (K): HA 4.242 4.242 4.161 0.081 RESID 48 (K): H 8.376 8.376 8.248 0.128 RESID 49 (S): HA 4.343 4.343 4.355 -0.012 RESID 49 (S): H 8.187 8.187 8.348 -0.161 RESID 50 (H): HA 4.677 4.677 4.775 -0.098 RESID 50 (H): H 8.496 8.496 8.611 -0.115 RESID 51 (K): HA 4.264 4.264 4.737 -0.473 RESID 51 (K): H 8.287 8.287 8.351 -0.064 RESID 52 (I): HA 4.100 4.100 4.034 0.066 RESID 52 (I): H 8.173 8.173 8.308 -0.135 RESID 53 (A): HA 4.284 4.284 4.446 -0.162 RESID 53 (A): H 8.322 8.322 8.264 0.058 RESID 54 (E): HA 4.272 4.272 4.400 -0.128 RESID 54 (E): H 8.206 8.206 8.396 -0.190 RESID 55 (K): HA 4.270 4.270 4.167 0.103 RESID 55 (K): H 8.287 8.287 8.293 -0.006 RESID 56 (I): HA 4.108 4.108 4.086 0.022 RESID 56 (I): H 8.157 8.157 8.177 -0.020 RESID 57 (I): HA 4.122 4.122 4.273 -0.151 RESID 57 (I): H 8.192 8.192 8.036 0.156 RESID 58 (D): HA 4.640 4.640 4.528 0.112 RESID 58 (D): H 8.408 8.408 8.453 -0.045 RESID 59 (K): HA 4.218 4.218 4.357 -0.139 RESID 59 (K): H 8.254 8.254 8.409 -0.155 RESID 60 (A): HA 4.262 4.262 4.123 0.139 RESID 60 (A): H 8.183 8.183 8.398 -0.215 RESID 61 (K): HA 4.335 4.335 4.396 -0.061 RESID 61 (K): H 8.175 8.175 7.880 0.295 RESID 62 (T): HA 4.374 4.374 4.466 -0.092 RESID 62 (T): H 8.105 8.105 8.421 -0.316 RESID 63 (T): HA 4.334 4.334 4.305 0.029 RESID 63 (T): H 8.068 8.068 7.676 0.392 N HA C CA CB H RESID 3 (A): ----- -0.223 ----- ----- ----- -0.166 RESID 4 (C): ----- -0.355 ----- ----- ----- 0.445 RESID 5 (T): ----- 0.049 ----- ----- ----- 0.704 RESID 6 (P): ----- -0.112 ----- ----- ----- ----- RESID 7 (L): ----- -0.595 ----- ----- ----- 0.337 RESID 8 (L): ----- -0.169 ----- ----- ----- 0.739 RESID 9 (H): ----- -0.038 ----- ----- ----- 0.370 RESID 10 (D): ----- -0.112 ----- ----- ----- -0.148 RESID 11 (C): ----- 0.170 ----- ----- ----- -0.338 RESID 12 (S): ----- 0.542 ----- ----- ----- 0.509 RESID 13 (H): ----- 0.234 ----- ----- ----- 0.092 RESID 14 (D): ----- -0.212 ----- ----- ----- -0.723 RESID 15 (R): ----- 0.327 ----- ----- ----- 0.353 RESID 16 (H): ----- 0.343 ----- ----- ----- 0.233 RESID 17 (S): ----- -0.015 ----- ----- ----- -0.425 RESID 18 (C): ----- 0.410 ----- ----- ----- 1.046 RESID 19 (C): ----- -0.141 ----- ----- ----- 0.260 RESID 20 (R): ----- -0.480 ----- ----- ----- -0.345 RESID 21 (G): ----- ----- ----- ----- ----- -0.669 RESID 22 (D): ----- -0.259 ----- ----- ----- 0.102 RESID 23 (M): ----- -0.067 ----- ----- ----- 0.303 RESID 24 (F): ----- 0.154 ----- ----- ----- -0.845 RESID 25 (K): ----- -0.386 ----- ----- ----- 0.193 RESID 26 (Y): ----- 0.168 ----- ----- ----- -0.268 RESID 27 (V): ----- -0.130 ----- ----- ----- 0.249 RESID 28 (C): ----- -0.588 ----- ----- ----- -0.148 RESID 29 (D): ----- 0.046 ----- ----- ----- -0.301 RESID 30 (C): ----- 0.497 ----- ----- ----- 0.013 RESID 31 (F): ----- -0.194 ----- ----- ----- 0.700 RESID 32 (Y): ----- -0.173 ----- ----- ----- -0.029 RESID 33 (P): ----- -0.107 ----- ----- ----- ----- RESID 34 (E): ----- 0.062 ----- ----- ----- -0.220 RESID 35 (G): ----- ----- ----- ----- ----- 0.446 RESID 36 (E): ----- -0.000 ----- ----- ----- -0.113 RESID 37 (D): ----- -0.232 ----- ----- ----- -0.330 RESID 38 (K): ----- 0.051 ----- ----- ----- 0.004 RESID 39 (T): ----- -0.084 ----- ----- ----- -0.134 RESID 40 (E): ----- -0.580 ----- ----- ----- -0.075 RESID 41 (V): ----- -0.012 ----- ----- ----- -0.327 RESID 42 (C): ----- 0.420 ----- ----- ----- -0.133 RESID 43 (S): ----- -0.089 ----- ----- ----- -0.375 RESID 44 (C): ----- -0.361 ----- ----- ----- -0.962 RESID 45 (Q): ----- -0.143 ----- ----- ----- 0.708 RESID 46 (Q): ----- -0.050 ----- ----- ----- 0.210 RESID 47 (P): ----- -0.013 ----- ----- ----- ----- RESID 48 (K): ----- 0.081 ----- ----- ----- 0.128 RESID 49 (S): ----- -0.012 ----- ----- ----- -0.161 RESID 50 (H): ----- -0.098 ----- ----- ----- -0.115 RESID 51 (K): ----- -0.473 ----- ----- ----- -0.064 RESID 52 (I): ----- 0.066 ----- ----- ----- -0.135 RESID 53 (A): ----- -0.162 ----- ----- ----- 0.058 RESID 54 (E): ----- -0.128 ----- ----- ----- -0.190 RESID 55 (K): ----- 0.103 ----- ----- ----- -0.006 RESID 56 (I): ----- 0.022 ----- ----- ----- -0.020 RESID 57 (I): ----- -0.151 ----- ----- ----- 0.156 RESID 58 (D): ----- 0.112 ----- ----- ----- -0.045 RESID 59 (K): ----- -0.139 ----- ----- ----- -0.155 RESID 60 (A): ----- 0.139 ----- ----- ----- -0.215 RESID 61 (K): ----- -0.061 ----- ----- ----- 0.295 RESID 62 (T): ----- -0.092 ----- ----- ----- -0.316 RESID 63 (T): ----- 0.029 ----- ----- ----- 0.392 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 64 Average Difference: 0.057 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 59 Average Difference: -0.010 +/- 0.390 ppm