For BMRB entry 26054: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 118.553 4.491 RESID 2 (K): HA 3.971 3.971 3.754 0.217 RESID 2 (K): H 8.401 8.401 8.679 -0.278 RESID 3 (K): N 118.874 118.874 118.992 -0.118 RESID 3 (K): HA 4.332 4.332 4.135 0.197 RESID 3 (K): H 8.269 8.269 8.472 -0.203 RESID 4 (K): N 124.043 124.043 114.747 9.296 RESID 4 (K): HA 4.349 4.349 4.478 -0.129 RESID 4 (K): H 8.395 8.395 8.170 0.225 RESID 5 (C): N 115.251 115.251 117.129 -1.878 RESID 5 (C): HA 5.047 5.047 4.856 0.191 RESID 5 (C): H 7.921 7.921 7.632 0.289 RESID 6 (I): N 120.706 120.706 117.572 3.134 RESID 6 (I): HA 4.763 4.763 4.392 0.371 RESID 6 (I): H 9.211 9.211 7.799 1.412 RESID 7 (A): N 136.854 136.854 121.921 14.933 RESID 7 (A): HA 3.977 3.977 4.602 -0.625 RESID 7 (A): H 8.798 8.798 8.210 0.588 RESID 8 (K): N 118.663 118.663 119.114 -0.451 RESID 8 (K): HA 4.102 4.102 4.061 0.041 RESID 8 (K): H 7.300 7.300 8.271 -0.971 RESID 9 (D): N 133.072 133.072 112.965 20.107 RESID 9 (D): HA 3.974 3.974 4.256 -0.282 RESID 9 (D): H 9.197 9.197 8.458 0.739 RESID 10 (Y): N 120.909 120.909 119.596 1.313 RESID 10 (Y): HA 4.036 4.036 4.550 -0.513 RESID 10 (Y): H 8.557 8.557 8.459 0.098 RESID 11 (G): N 104.832 104.832 107.807 -2.975 RESID 11 (G): H 7.958 7.958 8.116 -0.158 RESID 12 (R): N 122.926 122.926 124.489 -1.563 RESID 12 (R): HA 4.555 4.555 4.383 0.172 RESID 12 (R): H 8.266 8.266 8.473 -0.207 RESID 13 (C): N 119.507 119.507 119.091 0.416 RESID 13 (C): HA 5.019 5.019 5.216 -0.197 RESID 13 (C): H 7.692 7.692 8.136 -0.444 RESID 14 (K): N 119.666 119.666 122.276 -2.610 RESID 14 (K): HA 4.577 4.577 3.841 0.736 RESID 14 (K): H 9.093 9.093 8.643 0.450 RESID 15 (W): N 129.454 129.454 124.735 4.719 RESID 15 (W): HA 4.474 4.474 4.403 0.071 RESID 15 (W): H 9.088 9.088 7.568 1.520 RESID 16 (G): N 115.369 115.369 104.412 10.957 RESID 16 (G): H 8.745 8.745 8.161 0.584 RESID 17 (G): N 108.088 108.088 108.545 -0.457 RESID 17 (G): H 7.809 7.809 7.425 0.384 RESID 18 (T): N 121.094 121.094 116.492 4.602 RESID 18 (T): HA 4.330 4.330 4.166 0.164 RESID 18 (T): H 8.187 8.187 8.074 0.113 RESID 19 (P): HA 4.512 4.512 4.214 0.298 RESID 20 (C): N 119.243 119.243 116.984 2.259 RESID 20 (C): HA 4.760 4.760 4.497 0.263 RESID 20 (C): H 8.910 8.910 8.089 0.821 RESID 21 (C): N 119.815 119.815 123.342 -3.527 RESID 21 (C): HA 4.649 4.649 4.184 0.465 RESID 21 (C): H 8.559 8.559 8.540 0.019 RESID 22 (R): N 117.375 117.375 120.356 -2.981 RESID 22 (R): HA 4.344 4.344 4.286 0.058 RESID 22 (R): H 7.922 7.922 8.039 -0.117 RESID 23 (G): N 107.052 107.052 111.983 -4.931 RESID 23 (G): H 8.566 8.566 8.479 0.087 RESID 24 (R): N 118.904 118.904 119.870 -0.966 RESID 24 (R): HA 3.917 3.917 4.200 -0.283 RESID 24 (R): H 7.386 7.386 8.129 -0.743 RESID 25 (G): N 110.468 110.468 109.572 0.896 RESID 25 (G): H 9.232 9.232 8.035 1.197 RESID 26 (C): N 122.353 122.353 125.786 -3.433 RESID 26 (C): HA 4.879 4.879 5.412 -0.533 RESID 26 (C): H 8.462 8.462 9.145 -0.683 RESID 27 (I): N 130.221 130.221 127.425 2.796 RESID 27 (I): HA 4.560 4.560 5.005 -0.445 RESID 27 (I): H 8.866 8.866 8.258 0.608 RESID 28 (C): N 127.575 127.575 125.771 1.804 RESID 28 (C): HA 4.990 4.990 5.189 -0.199 RESID 28 (C): H 8.991 8.991 8.646 0.345 RESID 29 (S): N 116.957 116.957 115.622 1.335 RESID 29 (S): HA 4.604 4.604 4.482 0.122 RESID 29 (S): H 8.818 8.818 8.375 0.443 RESID 30 (I): N 120.076 120.076 121.233 -1.157 RESID 30 (I): HA 4.129 4.129 3.913 0.216 RESID 30 (I): H 8.649 8.649 8.389 0.260 RESID 31 (M): N 121.623 121.623 118.540 3.083 RESID 31 (M): HA 4.488 4.488 4.608 -0.120 RESID 31 (M): H 8.074 8.074 8.211 -0.137 RESID 32 (G): N 107.202 107.202 108.750 -1.548 RESID 32 (G): H 8.233 8.233 7.922 0.311 RESID 33 (T): N 109.666 109.666 112.001 -2.335 RESID 33 (T): HA 4.618 4.618 4.374 0.244 RESID 33 (T): H 7.514 7.514 7.867 -0.353 RESID 34 (N): N 118.499 118.499 122.795 -4.296 RESID 34 (N): HA 4.471 4.471 4.814 -0.343 RESID 34 (N): H 8.750 8.750 8.483 0.267 RESID 35 (C): N 119.713 119.713 120.426 -0.713 RESID 35 (C): HA 5.085 5.085 4.673 0.412 RESID 35 (C): H 8.374 8.374 7.822 0.552 RESID 36 (E): N 122.063 122.063 124.809 -2.746 RESID 36 (E): HA 5.088 5.088 4.656 0.432 RESID 36 (E): H 8.712 8.712 8.674 0.038 RESID 37 (C): N 120.788 120.788 122.888 -2.100 RESID 37 (C): HA 5.218 5.218 4.757 0.461 RESID 37 (C): H 8.939 8.939 8.921 0.018 RESID 38 (K): N 127.824 127.824 127.751 0.073 RESID 38 (K): HA 5.217 5.217 4.994 0.223 RESID 38 (K): H 8.089 8.089 8.899 -0.810 RESID 39 (P): HA 4.586 4.586 4.481 0.104 RESID 40 (R): N 124.448 124.448 119.069 5.379 RESID 40 (R): HA 3.902 3.902 4.312 -0.410 RESID 40 (R): H 8.052 8.052 8.128 -0.076 RESID 41 (L): N 118.966 118.966 123.211 -4.245 RESID 41 (L): HA 3.826 3.826 4.327 -0.501 RESID 41 (L): H 8.705 8.705 8.473 0.232 RESID 42 (I): N 133.826 133.826 114.869 18.957 RESID 42 (I): HA 4.338 4.338 3.908 0.430 RESID 42 (I): H 8.224 8.224 7.941 0.283 RESID 43 (M): N 117.955 117.955 120.124 -2.169 RESID 43 (M): HA 4.055 4.055 4.313 -0.258 RESID 43 (M): H 8.223 8.223 7.628 0.595 RESID 44 (E): N 116.395 116.395 121.708 -5.313 RESID 44 (E): HA 4.323 4.323 4.295 0.028 RESID 44 (E): H 8.601 8.601 8.764 -0.163 RESID 45 (G): N 110.336 110.336 107.648 2.688 RESID 45 (G): H 8.189 8.189 8.014 0.175 RESID 46 (L): N 116.745 116.745 120.148 -3.403 RESID 46 (L): HA 4.362 4.362 4.631 -0.269 RESID 46 (L): H 7.731 7.731 7.885 -0.154 RESID 47 (G): N 104.013 104.013 107.229 -3.216 RESID 47 (G): H 7.696 7.696 7.771 -0.075 RESID 48 (L): N 118.143 118.143 120.938 -2.795 RESID 48 (L): HA 4.248 4.248 4.853 -0.605 RESID 48 (L): H 8.123 8.123 8.253 -0.130 N HA C CA CB H RESID 3 (K): -0.118 0.197 ----- ----- ----- -0.203 RESID 4 (K): 9.296 -0.129 ----- ----- ----- 0.225 RESID 5 (C): -1.878 0.191 ----- ----- ----- 0.289 RESID 6 (I): 3.134 0.371 ----- ----- ----- 1.412 RESID 7 (A): 14.933 -0.625 ----- ----- ----- 0.588 RESID 8 (K): -0.451 0.041 ----- ----- ----- -0.971 RESID 9 (D): 20.107 -0.282 ----- ----- ----- 0.739 RESID 10 (Y): 1.313 -0.513 ----- ----- ----- 0.098 RESID 11 (G): -2.975 ----- ----- ----- ----- -0.158 RESID 12 (R): -1.563 0.172 ----- ----- ----- -0.207 RESID 13 (C): 0.416 -0.197 ----- ----- ----- -0.444 RESID 14 (K): -2.610 0.736 ----- ----- ----- 0.450 RESID 15 (W): 4.719 0.071 ----- ----- ----- 1.520 RESID 16 (G): 10.957 ----- ----- ----- ----- 0.584 RESID 17 (G): -0.457 ----- ----- ----- ----- 0.384 RESID 18 (T): 4.602 0.164 ----- ----- ----- 0.113 RESID 19 (P): ----- 0.298 ----- ----- ----- ----- RESID 20 (C): 2.259 0.263 ----- ----- ----- 0.821 RESID 21 (C): -3.527 0.465 ----- ----- ----- 0.019 RESID 22 (R): -2.981 0.058 ----- ----- ----- -0.117 RESID 23 (G): -4.931 ----- ----- ----- ----- 0.087 RESID 24 (R): -0.966 -0.283 ----- ----- ----- -0.743 RESID 25 (G): 0.896 ----- ----- ----- ----- 1.197 RESID 26 (C): -3.433 -0.533 ----- ----- ----- -0.683 RESID 27 (I): 2.796 -0.445 ----- ----- ----- 0.608 RESID 28 (C): 1.804 -0.199 ----- ----- ----- 0.345 RESID 29 (S): 1.335 0.122 ----- ----- ----- 0.443 RESID 30 (I): -1.157 0.216 ----- ----- ----- 0.260 RESID 31 (M): 3.083 -0.120 ----- ----- ----- -0.137 RESID 32 (G): -1.548 ----- ----- ----- ----- 0.311 RESID 33 (T): -2.335 0.244 ----- ----- ----- -0.353 RESID 34 (N): -4.296 -0.343 ----- ----- ----- 0.267 RESID 35 (C): -0.713 0.412 ----- ----- ----- 0.552 RESID 36 (E): -2.746 0.432 ----- ----- ----- 0.038 RESID 37 (C): -2.100 0.461 ----- ----- ----- 0.018 RESID 38 (K): 0.073 0.223 ----- ----- ----- -0.810 RESID 39 (P): ----- 0.104 ----- ----- ----- ----- RESID 40 (R): 5.379 -0.410 ----- ----- ----- -0.076 RESID 41 (L): -4.245 -0.501 ----- ----- ----- 0.232 RESID 42 (I): 18.957 0.430 ----- ----- ----- 0.283 RESID 43 (M): -2.169 -0.258 ----- ----- ----- 0.595 RESID 44 (E): -5.313 0.028 ----- ----- ----- -0.163 RESID 45 (G): 2.688 ----- ----- ----- ----- 0.175 RESID 46 (L): -3.403 -0.269 ----- ----- ----- -0.154 RESID 47 (G): -3.216 ----- ----- ----- ----- -0.075 RESID 48 (L): -2.795 -0.605 ----- ----- ----- -0.130 DATA CS_STAT_INFO N RMS: 5.839 ppm Count: 45 Average Difference: -1.140 +/- 5.791 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 55 Average Difference: 0.022 +/- 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: 0.540 ppm Count: 45 Average Difference: -0.154 +/- 0.524 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 119.966 3.078 RESID 2 (K): HA 3.971 3.971 3.917 0.054 RESID 2 (K): H 8.401 8.401 8.387 0.014 RESID 3 (K): N 118.874 118.874 120.686 -1.812 RESID 3 (K): HA 4.332 4.332 3.897 0.435 RESID 3 (K): H 8.269 8.269 8.892 -0.623 RESID 4 (K): N 124.043 124.043 114.635 9.408 RESID 4 (K): HA 4.349 4.349 4.633 -0.284 RESID 4 (K): H 8.395 8.395 8.032 0.363 RESID 5 (C): N 115.251 115.251 119.988 -4.737 RESID 5 (C): HA 5.047 5.047 4.256 0.791 RESID 5 (C): H 7.921 7.921 8.160 -0.239 RESID 6 (I): N 120.706 120.706 116.085 4.621 RESID 6 (I): HA 4.763 4.763 4.392 0.371 RESID 6 (I): H 9.211 9.211 8.316 0.895 RESID 7 (A): N 136.854 136.854 121.811 15.043 RESID 7 (A): HA 3.977 3.977 3.892 0.085 RESID 7 (A): H 8.798 8.798 8.373 0.425 RESID 8 (K): N 118.663 118.663 119.586 -0.923 RESID 8 (K): HA 4.102 4.102 4.308 -0.206 RESID 8 (K): H 7.300 7.300 8.157 -0.857 RESID 9 (D): N 133.072 133.072 116.361 16.711 RESID 9 (D): HA 3.974 3.974 4.630 -0.656 RESID 9 (D): H 9.197 9.197 8.176 1.021 RESID 10 (Y): N 120.909 120.909 120.535 0.374 RESID 10 (Y): HA 4.036 4.036 4.597 -0.561 RESID 10 (Y): H 8.557 8.557 8.041 0.516 RESID 11 (G): N 104.832 104.832 108.756 -3.924 RESID 11 (G): H 7.958 7.958 8.009 -0.051 RESID 12 (R): N 122.926 122.926 120.699 2.227 RESID 12 (R): HA 4.555 4.555 4.689 -0.134 RESID 12 (R): H 8.266 8.266 8.489 -0.223 RESID 13 (C): N 119.507 119.507 122.796 -3.289 RESID 13 (C): HA 5.019 5.019 4.922 0.097 RESID 13 (C): H 7.692 7.692 8.172 -0.480 RESID 14 (K): N 119.666 119.666 125.341 -5.675 RESID 14 (K): HA 4.577 4.577 4.166 0.411 RESID 14 (K): H 9.093 9.093 8.171 0.922 RESID 15 (W): N 129.454 129.454 125.865 3.589 RESID 15 (W): HA 4.474 4.474 4.438 0.036 RESID 15 (W): H 9.088 9.088 7.781 1.307 RESID 16 (G): N 115.369 115.369 106.138 9.231 RESID 16 (G): H 8.745 8.745 7.966 0.779 RESID 17 (G): N 108.088 108.088 109.351 -1.263 RESID 17 (G): H 7.809 7.809 8.085 -0.276 RESID 18 (T): N 121.094 121.094 115.406 5.688 RESID 18 (T): HA 4.330 4.330 4.587 -0.257 RESID 18 (T): H 8.187 8.187 8.006 0.181 RESID 19 (P): HA 4.512 4.512 4.365 0.147 RESID 20 (C): N 119.243 119.243 116.207 3.036 RESID 20 (C): HA 4.760 4.760 4.493 0.267 RESID 20 (C): H 8.910 8.910 8.168 0.742 RESID 21 (C): N 119.815 119.815 122.472 -2.657 RESID 21 (C): HA 4.649 4.649 4.212 0.437 RESID 21 (C): H 8.559 8.559 8.524 0.035 RESID 22 (R): N 117.375 117.375 121.922 -4.547 RESID 22 (R): HA 4.344 4.344 4.290 0.054 RESID 22 (R): H 7.922 7.922 8.574 -0.652 RESID 23 (G): N 107.052 107.052 112.147 -5.095 RESID 23 (G): H 8.566 8.566 8.266 0.300 RESID 24 (R): N 118.904 118.904 121.323 -2.419 RESID 24 (R): HA 3.917 3.917 4.348 -0.431 RESID 24 (R): H 7.386 7.386 8.357 -0.971 RESID 25 (G): N 110.468 110.468 107.918 2.550 RESID 25 (G): H 9.232 9.232 7.890 1.342 RESID 26 (C): N 122.353 122.353 126.390 -4.037 RESID 26 (C): HA 4.879 4.879 5.426 -0.547 RESID 26 (C): H 8.462 8.462 8.746 -0.284 RESID 27 (I): N 130.221 130.221 128.068 2.153 RESID 27 (I): HA 4.560 4.560 5.025 -0.465 RESID 27 (I): H 8.866 8.866 8.449 0.417 RESID 28 (C): N 127.575 127.575 121.872 5.703 RESID 28 (C): HA 4.990 4.990 5.210 -0.220 RESID 28 (C): H 8.991 8.991 8.519 0.472 RESID 29 (S): N 116.957 116.957 115.695 1.262 RESID 29 (S): HA 4.604 4.604 4.823 -0.219 RESID 29 (S): H 8.818 8.818 8.527 0.291 RESID 30 (I): N 120.076 120.076 121.909 -1.833 RESID 30 (I): HA 4.129 4.129 3.921 0.208 RESID 30 (I): H 8.649 8.649 8.509 0.140 RESID 31 (M): N 121.623 121.623 118.127 3.496 RESID 31 (M): HA 4.488 4.488 4.614 -0.126 RESID 31 (M): H 8.074 8.074 8.231 -0.157 RESID 32 (G): N 107.202 107.202 107.798 -0.596 RESID 32 (G): H 8.233 8.233 8.355 -0.122 RESID 33 (T): N 109.666 109.666 112.716 -3.050 RESID 33 (T): HA 4.618 4.618 4.322 0.296 RESID 33 (T): H 7.514 7.514 7.952 -0.438 RESID 34 (N): N 118.499 118.499 122.512 -4.013 RESID 34 (N): HA 4.471 4.471 4.697 -0.226 RESID 34 (N): H 8.750 8.750 8.536 0.214 RESID 35 (C): N 119.713 119.713 119.688 0.025 RESID 35 (C): HA 5.085 5.085 5.099 -0.014 RESID 35 (C): H 8.374 8.374 8.256 0.118 RESID 36 (E): N 122.063 122.063 124.239 -2.176 RESID 36 (E): HA 5.088 5.088 5.185 -0.097 RESID 36 (E): H 8.712 8.712 8.731 -0.019 RESID 37 (C): N 120.788 120.788 120.554 0.234 RESID 37 (C): HA 5.218 5.218 4.697 0.521 RESID 37 (C): H 8.939 8.939 9.057 -0.118 RESID 38 (K): N 127.824 127.824 123.284 4.540 RESID 38 (K): HA 5.217 5.217 4.223 0.994 RESID 38 (K): H 8.089 8.089 8.128 -0.039 RESID 39 (P): HA 4.586 4.586 4.301 0.285 RESID 40 (R): N 124.448 124.448 118.791 5.657 RESID 40 (R): HA 3.902 3.902 4.187 -0.285 RESID 40 (R): H 8.052 8.052 8.374 -0.322 RESID 41 (L): N 118.966 118.966 119.056 -0.090 RESID 41 (L): HA 3.826 3.826 4.615 -0.789 RESID 41 (L): H 8.705 8.705 8.299 0.406 RESID 42 (I): N 133.826 133.826 120.586 13.240 RESID 42 (I): HA 4.338 4.338 4.345 -0.007 RESID 42 (I): H 8.224 8.224 7.522 0.702 RESID 43 (M): N 117.955 117.955 126.166 -8.211 RESID 43 (M): HA 4.055 4.055 4.597 -0.542 RESID 43 (M): H 8.223 8.223 8.561 -0.338 RESID 44 (E): N 116.395 116.395 126.114 -9.719 RESID 44 (E): HA 4.323 4.323 4.149 0.173 RESID 44 (E): H 8.601 8.601 8.983 -0.382 RESID 45 (G): N 110.336 110.336 104.769 5.567 RESID 45 (G): H 8.189 8.189 8.190 -0.001 RESID 46 (L): N 116.745 116.745 120.900 -4.155 RESID 46 (L): HA 4.362 4.362 4.682 -0.320 RESID 46 (L): H 7.731 7.731 8.323 -0.592 RESID 47 (G): N 104.013 104.013 106.920 -2.907 RESID 47 (G): H 7.696 7.696 8.361 -0.665 RESID 48 (L): N 118.143 118.143 118.623 -0.480 RESID 48 (L): HA 4.248 4.248 4.563 -0.315 RESID 48 (L): H 8.123 8.123 7.886 0.237 N HA C CA CB H RESID 3 (K): -1.812 0.435 ----- ----- ----- -0.623 RESID 4 (K): 9.408 -0.284 ----- ----- ----- 0.363 RESID 5 (C): -4.737 0.791 ----- ----- ----- -0.239 RESID 6 (I): 4.621 0.371 ----- ----- ----- 0.895 RESID 7 (A): 15.043 0.085 ----- ----- ----- 0.425 RESID 8 (K): -0.923 -0.206 ----- ----- ----- -0.857 RESID 9 (D): 16.711 -0.656 ----- ----- ----- 1.021 RESID 10 (Y): 0.374 -0.561 ----- ----- ----- 0.516 RESID 11 (G): -3.924 ----- ----- ----- ----- -0.051 RESID 12 (R): 2.227 -0.134 ----- ----- ----- -0.223 RESID 13 (C): -3.289 0.097 ----- ----- ----- -0.480 RESID 14 (K): -5.675 0.411 ----- ----- ----- 0.922 RESID 15 (W): 3.589 0.036 ----- ----- ----- 1.307 RESID 16 (G): 9.231 ----- ----- ----- ----- 0.779 RESID 17 (G): -1.263 ----- ----- ----- ----- -0.276 RESID 18 (T): 5.688 -0.257 ----- ----- ----- 0.181 RESID 19 (P): ----- 0.147 ----- ----- ----- ----- RESID 20 (C): 3.036 0.267 ----- ----- ----- 0.742 RESID 21 (C): -2.657 0.437 ----- ----- ----- 0.035 RESID 22 (R): -4.547 0.054 ----- ----- ----- -0.652 RESID 23 (G): -5.095 ----- ----- ----- ----- 0.300 RESID 24 (R): -2.419 -0.431 ----- ----- ----- -0.971 RESID 25 (G): 2.550 ----- ----- ----- ----- 1.342 RESID 26 (C): -4.037 -0.547 ----- ----- ----- -0.284 RESID 27 (I): 2.153 -0.465 ----- ----- ----- 0.417 RESID 28 (C): 5.703 -0.220 ----- ----- ----- 0.472 RESID 29 (S): 1.262 -0.219 ----- ----- ----- 0.291 RESID 30 (I): -1.833 0.208 ----- ----- ----- 0.140 RESID 31 (M): 3.496 -0.126 ----- ----- ----- -0.157 RESID 32 (G): -0.596 ----- ----- ----- ----- -0.122 RESID 33 (T): -3.050 0.296 ----- ----- ----- -0.438 RESID 34 (N): -4.013 -0.226 ----- ----- ----- 0.214 RESID 35 (C): 0.025 -0.014 ----- ----- ----- 0.118 RESID 36 (E): -2.176 -0.097 ----- ----- ----- -0.019 RESID 37 (C): 0.234 0.521 ----- ----- ----- -0.118 RESID 38 (K): 4.540 0.994 ----- ----- ----- -0.039 RESID 39 (P): ----- 0.285 ----- ----- ----- ----- RESID 40 (R): 5.657 -0.285 ----- ----- ----- -0.322 RESID 41 (L): -0.090 -0.789 ----- ----- ----- 0.406 RESID 42 (I): 13.240 -0.007 ----- ----- ----- 0.702 RESID 43 (M): -8.211 -0.542 ----- ----- ----- -0.338 RESID 44 (E): -9.719 0.173 ----- ----- ----- -0.382 RESID 45 (G): 5.567 ----- ----- ----- ----- -0.001 RESID 46 (L): -4.155 -0.320 ----- ----- ----- -0.592 RESID 47 (G): -2.907 ----- ----- ----- ----- -0.665 RESID 48 (L): -0.480 -0.315 ----- ----- ----- 0.237 DATA CS_STAT_INFO N RMS: 5.716 ppm Count: 45 Average Difference: -0.885 +/- 5.711 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 55 Average Difference: 0.029 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 45 Average Difference: -0.089 +/- 0.551 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 122.013 1.031 RESID 2 (K): HA 3.971 3.971 4.465 -0.494 RESID 2 (K): H 8.401 8.401 7.897 0.504 RESID 3 (K): N 118.874 118.874 121.325 -2.451 RESID 3 (K): HA 4.332 4.332 4.382 -0.050 RESID 3 (K): H 8.269 8.269 8.497 -0.228 RESID 4 (K): N 124.043 124.043 118.834 5.209 RESID 4 (K): HA 4.349 4.349 4.515 -0.166 RESID 4 (K): H 8.395 8.395 8.361 0.034 RESID 5 (C): N 115.251 115.251 119.803 -4.552 RESID 5 (C): HA 5.047 5.047 4.146 0.901 RESID 5 (C): H 7.921 7.921 8.459 -0.538 RESID 6 (I): N 120.706 120.706 116.538 4.168 RESID 6 (I): HA 4.763 4.763 4.343 0.420 RESID 6 (I): H 9.211 9.211 7.478 1.733 RESID 7 (A): N 136.854 136.854 121.734 15.120 RESID 7 (A): HA 3.977 3.977 4.393 -0.416 RESID 7 (A): H 8.798 8.798 8.369 0.429 RESID 8 (K): N 118.663 118.663 118.381 0.282 RESID 8 (K): HA 4.102 4.102 4.379 -0.277 RESID 8 (K): H 7.300 7.300 7.620 -0.320 RESID 9 (D): N 133.072 133.072 115.171 17.901 RESID 9 (D): HA 3.974 3.974 4.514 -0.540 RESID 9 (D): H 9.197 9.197 8.519 0.678 RESID 10 (Y): N 120.909 120.909 118.809 2.100 RESID 10 (Y): HA 4.036 4.036 4.609 -0.573 RESID 10 (Y): H 8.557 8.557 7.607 0.950 RESID 11 (G): N 104.832 104.832 108.564 -3.732 RESID 11 (G): H 7.958 7.958 8.187 -0.229 RESID 12 (R): N 122.926 122.926 121.975 0.951 RESID 12 (R): HA 4.555 4.555 4.331 0.224 RESID 12 (R): H 8.266 8.266 8.370 -0.104 RESID 13 (C): N 119.507 119.507 121.331 -1.824 RESID 13 (C): HA 5.019 5.019 4.641 0.378 RESID 13 (C): H 7.692 7.692 8.012 -0.320 RESID 14 (K): N 119.666 119.666 123.379 -3.713 RESID 14 (K): HA 4.577 4.577 4.593 -0.017 RESID 14 (K): H 9.093 9.093 8.102 0.991 RESID 15 (W): N 129.454 129.454 125.554 3.900 RESID 15 (W): HA 4.474 4.474 4.325 0.149 RESID 15 (W): H 9.088 9.088 9.011 0.077 RESID 16 (G): N 115.369 115.369 103.920 11.449 RESID 16 (G): H 8.745 8.745 8.306 0.439 RESID 17 (G): N 108.088 108.088 109.979 -1.891 RESID 17 (G): H 7.809 7.809 7.875 -0.066 RESID 18 (T): N 121.094 121.094 115.024 6.070 RESID 18 (T): HA 4.330 4.330 4.566 -0.236 RESID 18 (T): H 8.187 8.187 7.925 0.262 RESID 19 (P): HA 4.512 4.512 4.066 0.446 RESID 20 (C): N 119.243 119.243 116.935 2.308 RESID 20 (C): HA 4.760 4.760 4.357 0.403 RESID 20 (C): H 8.910 8.910 7.887 1.023 RESID 21 (C): N 119.815 119.815 122.811 -2.996 RESID 21 (C): HA 4.649 4.649 4.161 0.488 RESID 21 (C): H 8.559 8.559 8.401 0.158 RESID 22 (R): N 117.375 117.375 121.633 -4.258 RESID 22 (R): HA 4.344 4.344 4.084 0.260 RESID 22 (R): H 7.922 7.922 8.208 -0.286 RESID 23 (G): N 107.052 107.052 111.049 -3.997 RESID 23 (G): H 8.566 8.566 7.825 0.741 RESID 24 (R): N 118.904 118.904 120.443 -1.539 RESID 24 (R): HA 3.917 3.917 4.442 -0.525 RESID 24 (R): H 7.386 7.386 8.362 -0.976 RESID 25 (G): N 110.468 110.468 110.860 -0.392 RESID 25 (G): H 9.232 9.232 8.166 1.066 RESID 26 (C): N 122.353 122.353 120.812 1.541 RESID 26 (C): HA 4.879 4.879 4.669 0.210 RESID 26 (C): H 8.462 8.462 8.095 0.367 RESID 27 (I): N 130.221 130.221 125.198 5.023 RESID 27 (I): HA 4.560 4.560 4.557 0.003 RESID 27 (I): H 8.866 8.866 8.200 0.666 RESID 28 (C): N 127.575 127.575 123.694 3.881 RESID 28 (C): HA 4.990 4.990 5.095 -0.105 RESID 28 (C): H 8.991 8.991 8.546 0.445 RESID 29 (S): N 116.957 116.957 115.756 1.201 RESID 29 (S): HA 4.604 4.604 4.707 -0.103 RESID 29 (S): H 8.818 8.818 8.432 0.386 RESID 30 (I): N 120.076 120.076 124.181 -4.105 RESID 30 (I): HA 4.129 4.129 3.863 0.266 RESID 30 (I): H 8.649 8.649 8.805 -0.156 RESID 31 (M): N 121.623 121.623 117.370 4.253 RESID 31 (M): HA 4.488 4.488 4.474 0.014 RESID 31 (M): H 8.074 8.074 7.621 0.453 RESID 32 (G): N 107.202 107.202 107.372 -0.170 RESID 32 (G): H 8.233 8.233 7.986 0.247 RESID 33 (T): N 109.666 109.666 112.256 -2.590 RESID 33 (T): HA 4.618 4.618 4.364 0.254 RESID 33 (T): H 7.514 7.514 7.833 -0.319 RESID 34 (N): N 118.499 118.499 122.909 -4.410 RESID 34 (N): HA 4.471 4.471 4.796 -0.325 RESID 34 (N): H 8.750 8.750 8.622 0.128 RESID 35 (C): N 119.713 119.713 119.933 -0.220 RESID 35 (C): HA 5.085 5.085 4.933 0.152 RESID 35 (C): H 8.374 8.374 8.193 0.181 RESID 36 (E): N 122.063 122.063 124.181 -2.118 RESID 36 (E): HA 5.088 5.088 4.721 0.367 RESID 36 (E): H 8.712 8.712 8.849 -0.137 RESID 37 (C): N 120.788 120.788 121.226 -0.438 RESID 37 (C): HA 5.218 5.218 4.735 0.483 RESID 37 (C): H 8.939 8.939 8.851 0.088 RESID 38 (K): N 127.824 127.824 128.500 -0.676 RESID 38 (K): HA 5.217 5.217 5.058 0.159 RESID 38 (K): H 8.089 8.089 7.743 0.346 RESID 39 (P): HA 4.586 4.586 4.673 -0.087 RESID 40 (R): N 124.448 124.448 117.620 6.828 RESID 40 (R): HA 3.902 3.902 4.518 -0.616 RESID 40 (R): H 8.052 8.052 8.201 -0.149 RESID 41 (L): N 118.966 118.966 122.654 -3.688 RESID 41 (L): HA 3.826 3.826 4.236 -0.410 RESID 41 (L): H 8.705 8.705 8.490 0.215 RESID 42 (I): N 133.826 133.826 119.419 14.407 RESID 42 (I): HA 4.338 4.338 4.091 0.247 RESID 42 (I): H 8.224 8.224 8.104 0.120 RESID 43 (M): N 117.955 117.955 119.447 -1.492 RESID 43 (M): HA 4.055 4.055 4.623 -0.568 RESID 43 (M): H 8.223 8.223 7.630 0.593 RESID 44 (E): N 116.395 116.395 123.373 -6.978 RESID 44 (E): HA 4.323 4.323 4.234 0.089 RESID 44 (E): H 8.601 8.601 8.634 -0.033 RESID 45 (G): N 110.336 110.336 107.610 2.726 RESID 45 (G): H 8.189 8.189 8.226 -0.037 RESID 46 (L): N 116.745 116.745 120.257 -3.512 RESID 46 (L): HA 4.362 4.362 4.639 -0.277 RESID 46 (L): H 7.731 7.731 7.622 0.109 RESID 47 (G): N 104.013 104.013 108.520 -4.507 RESID 47 (G): H 7.696 7.696 8.738 -1.042 RESID 48 (L): N 118.143 118.143 120.722 -2.579 RESID 48 (L): HA 4.248 4.248 4.452 -0.204 RESID 48 (L): H 8.123 8.123 7.691 0.432 N HA C CA CB H RESID 3 (K): -2.451 -0.050 ----- ----- ----- -0.228 RESID 4 (K): 5.209 -0.166 ----- ----- ----- 0.034 RESID 5 (C): -4.552 0.901 ----- ----- ----- -0.538 RESID 6 (I): 4.168 0.420 ----- ----- ----- 1.733 RESID 7 (A): 15.120 -0.416 ----- ----- ----- 0.429 RESID 8 (K): 0.282 -0.277 ----- ----- ----- -0.320 RESID 9 (D): 17.901 -0.540 ----- ----- ----- 0.678 RESID 10 (Y): 2.100 -0.573 ----- ----- ----- 0.950 RESID 11 (G): -3.732 ----- ----- ----- ----- -0.229 RESID 12 (R): 0.951 0.224 ----- ----- ----- -0.104 RESID 13 (C): -1.824 0.378 ----- ----- ----- -0.320 RESID 14 (K): -3.713 -0.017 ----- ----- ----- 0.991 RESID 15 (W): 3.900 0.149 ----- ----- ----- 0.077 RESID 16 (G): 11.449 ----- ----- ----- ----- 0.439 RESID 17 (G): -1.891 ----- ----- ----- ----- -0.066 RESID 18 (T): 6.070 -0.236 ----- ----- ----- 0.262 RESID 19 (P): ----- 0.446 ----- ----- ----- ----- RESID 20 (C): 2.308 0.403 ----- ----- ----- 1.023 RESID 21 (C): -2.996 0.488 ----- ----- ----- 0.158 RESID 22 (R): -4.258 0.260 ----- ----- ----- -0.286 RESID 23 (G): -3.997 ----- ----- ----- ----- 0.741 RESID 24 (R): -1.539 -0.525 ----- ----- ----- -0.976 RESID 25 (G): -0.392 ----- ----- ----- ----- 1.066 RESID 26 (C): 1.541 0.210 ----- ----- ----- 0.367 RESID 27 (I): 5.023 0.003 ----- ----- ----- 0.666 RESID 28 (C): 3.881 -0.105 ----- ----- ----- 0.445 RESID 29 (S): 1.201 -0.103 ----- ----- ----- 0.386 RESID 30 (I): -4.105 0.266 ----- ----- ----- -0.156 RESID 31 (M): 4.253 0.014 ----- ----- ----- 0.453 RESID 32 (G): -0.170 ----- ----- ----- ----- 0.247 RESID 33 (T): -2.590 0.254 ----- ----- ----- -0.319 RESID 34 (N): -4.410 -0.325 ----- ----- ----- 0.128 RESID 35 (C): -0.220 0.152 ----- ----- ----- 0.181 RESID 36 (E): -2.118 0.367 ----- ----- ----- -0.137 RESID 37 (C): -0.438 0.483 ----- ----- ----- 0.088 RESID 38 (K): -0.676 0.159 ----- ----- ----- 0.346 RESID 39 (P): ----- -0.087 ----- ----- ----- ----- RESID 40 (R): 6.828 -0.616 ----- ----- ----- -0.149 RESID 41 (L): -3.688 -0.410 ----- ----- ----- 0.215 RESID 42 (I): 14.407 0.247 ----- ----- ----- 0.120 RESID 43 (M): -1.492 -0.568 ----- ----- ----- 0.593 RESID 44 (E): -6.978 0.089 ----- ----- ----- -0.033 RESID 45 (G): 2.726 ----- ----- ----- ----- -0.037 RESID 46 (L): -3.512 -0.277 ----- ----- ----- 0.109 RESID 47 (G): -4.507 ----- ----- ----- ----- -1.042 RESID 48 (L): -2.579 -0.204 ----- ----- ----- 0.432 DATA CS_STAT_INFO N RMS: 5.520 ppm Count: 45 Average Difference: -0.923 +/- 5.504 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 55 Average Difference: 0.030 +/- 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: 0.552 ppm Count: 45 Average Difference: -0.198 +/- 0.521 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 118.823 4.221 RESID 2 (K): HA 3.971 3.971 3.974 -0.003 RESID 2 (K): H 8.401 8.401 8.450 -0.049 RESID 3 (K): N 118.874 118.874 117.067 1.807 RESID 3 (K): HA 4.332 4.332 4.468 -0.136 RESID 3 (K): H 8.269 8.269 8.070 0.199 RESID 4 (K): N 124.043 124.043 119.140 4.903 RESID 4 (K): HA 4.349 4.349 4.284 0.065 RESID 4 (K): H 8.395 8.395 7.895 0.500 RESID 5 (C): N 115.251 115.251 117.488 -2.237 RESID 5 (C): HA 5.047 5.047 4.551 0.496 RESID 5 (C): H 7.921 7.921 8.188 -0.267 RESID 6 (I): N 120.706 120.706 115.776 4.930 RESID 6 (I): HA 4.763 4.763 4.479 0.284 RESID 6 (I): H 9.211 9.211 7.872 1.339 RESID 7 (A): N 136.854 136.854 121.374 15.480 RESID 7 (A): HA 3.977 3.977 4.604 -0.627 RESID 7 (A): H 8.798 8.798 8.205 0.593 RESID 8 (K): N 118.663 118.663 119.433 -0.770 RESID 8 (K): HA 4.102 4.102 4.134 -0.032 RESID 8 (K): H 7.300 7.300 8.028 -0.728 RESID 9 (D): N 133.072 133.072 117.112 15.960 RESID 9 (D): HA 3.974 3.974 4.065 -0.091 RESID 9 (D): H 9.197 9.197 7.842 1.355 RESID 10 (Y): N 120.909 120.909 118.817 2.092 RESID 10 (Y): HA 4.036 4.036 4.003 0.033 RESID 10 (Y): H 8.557 8.557 7.811 0.746 RESID 11 (G): N 104.832 104.832 106.801 -1.969 RESID 11 (G): H 7.958 7.958 8.214 -0.256 RESID 12 (R): N 122.926 122.926 122.931 -0.005 RESID 12 (R): HA 4.555 4.555 4.363 0.192 RESID 12 (R): H 8.266 8.266 8.341 -0.075 RESID 13 (C): N 119.507 119.507 120.032 -0.525 RESID 13 (C): HA 5.019 5.019 5.139 -0.120 RESID 13 (C): H 7.692 7.692 8.787 -1.095 RESID 14 (K): N 119.666 119.666 120.593 -0.927 RESID 14 (K): HA 4.577 4.577 4.699 -0.122 RESID 14 (K): H 9.093 9.093 8.611 0.482 RESID 15 (W): N 129.454 129.454 126.079 3.375 RESID 15 (W): HA 4.474 4.474 4.367 0.107 RESID 15 (W): H 9.088 9.088 9.181 -0.093 RESID 16 (G): N 115.369 115.369 103.133 12.236 RESID 16 (G): H 8.745 8.745 8.161 0.584 RESID 17 (G): N 108.088 108.088 109.128 -1.040 RESID 17 (G): H 7.809 7.809 7.951 -0.142 RESID 18 (T): N 121.094 121.094 115.328 5.766 RESID 18 (T): HA 4.330 4.330 4.247 0.083 RESID 18 (T): H 8.187 8.187 8.016 0.171 RESID 19 (P): HA 4.512 4.512 4.231 0.281 RESID 20 (C): N 119.243 119.243 116.627 2.616 RESID 20 (C): HA 4.760 4.760 4.060 0.700 RESID 20 (C): H 8.910 8.910 8.019 0.891 RESID 21 (C): N 119.815 119.815 120.858 -1.043 RESID 21 (C): HA 4.649 4.649 4.030 0.619 RESID 21 (C): H 8.559 8.559 8.571 -0.012 RESID 22 (R): N 117.375 117.375 121.470 -4.095 RESID 22 (R): HA 4.344 4.344 4.143 0.201 RESID 22 (R): H 7.922 7.922 7.859 0.063 RESID 23 (G): N 107.052 107.052 111.813 -4.761 RESID 23 (G): H 8.566 8.566 8.440 0.126 RESID 24 (R): N 118.904 118.904 119.459 -0.555 RESID 24 (R): HA 3.917 3.917 4.301 -0.384 RESID 24 (R): H 7.386 7.386 8.135 -0.749 RESID 25 (G): N 110.468 110.468 109.542 0.926 RESID 25 (G): H 9.232 9.232 7.962 1.270 RESID 26 (C): N 122.353 122.353 124.760 -2.407 RESID 26 (C): HA 4.879 4.879 4.623 0.256 RESID 26 (C): H 8.462 8.462 8.691 -0.229 RESID 27 (I): N 130.221 130.221 126.347 3.874 RESID 27 (I): HA 4.560 4.560 4.335 0.225 RESID 27 (I): H 8.866 8.866 7.981 0.885 RESID 28 (C): N 127.575 127.575 126.663 0.912 RESID 28 (C): HA 4.990 4.990 5.065 -0.075 RESID 28 (C): H 8.991 8.991 8.509 0.482 RESID 29 (S): N 116.957 116.957 115.630 1.327 RESID 29 (S): HA 4.604 4.604 4.504 0.100 RESID 29 (S): H 8.818 8.818 8.491 0.327 RESID 30 (I): N 120.076 120.076 122.557 -2.481 RESID 30 (I): HA 4.129 4.129 3.885 0.244 RESID 30 (I): H 8.649 8.649 8.579 0.070 RESID 31 (M): N 121.623 121.623 118.135 3.488 RESID 31 (M): HA 4.488 4.488 4.624 -0.136 RESID 31 (M): H 8.074 8.074 8.191 -0.117 RESID 32 (G): N 107.202 107.202 107.578 -0.376 RESID 32 (G): H 8.233 8.233 7.866 0.367 RESID 33 (T): N 109.666 109.666 111.911 -2.245 RESID 33 (T): HA 4.618 4.618 4.463 0.155 RESID 33 (T): H 7.514 7.514 7.798 -0.284 RESID 34 (N): N 118.499 118.499 121.261 -2.762 RESID 34 (N): HA 4.471 4.471 4.765 -0.294 RESID 34 (N): H 8.750 8.750 8.493 0.257 RESID 35 (C): N 119.713 119.713 121.320 -1.607 RESID 35 (C): HA 5.085 5.085 4.804 0.281 RESID 35 (C): H 8.374 8.374 7.872 0.502 RESID 36 (E): N 122.063 122.063 125.145 -3.082 RESID 36 (E): HA 5.088 5.088 5.017 0.071 RESID 36 (E): H 8.712 8.712 8.814 -0.102 RESID 37 (C): N 120.788 120.788 121.897 -1.109 RESID 37 (C): HA 5.218 5.218 4.521 0.697 RESID 37 (C): H 8.939 8.939 9.231 -0.292 RESID 38 (K): N 127.824 127.824 125.222 2.602 RESID 38 (K): HA 5.217 5.217 4.824 0.393 RESID 38 (K): H 8.089 8.089 8.644 -0.555 RESID 39 (P): HA 4.586 4.586 4.648 -0.062 RESID 40 (R): N 124.448 124.448 120.001 4.447 RESID 40 (R): HA 3.902 3.902 4.642 -0.740 RESID 40 (R): H 8.052 8.052 8.447 -0.395 RESID 41 (L): N 118.966 118.966 121.969 -3.003 RESID 41 (L): HA 3.826 3.826 4.568 -0.742 RESID 41 (L): H 8.705 8.705 8.575 0.130 RESID 42 (I): N 133.826 133.826 122.562 11.264 RESID 42 (I): HA 4.338 4.338 3.983 0.355 RESID 42 (I): H 8.224 8.224 7.816 0.408 RESID 43 (M): N 117.955 117.955 124.068 -6.113 RESID 43 (M): HA 4.055 4.055 4.277 -0.222 RESID 43 (M): H 8.223 8.223 8.267 -0.044 RESID 44 (E): N 116.395 116.395 119.583 -3.188 RESID 44 (E): HA 4.323 4.323 4.004 0.319 RESID 44 (E): H 8.601 8.601 8.740 -0.139 RESID 45 (G): N 110.336 110.336 105.766 4.570 RESID 45 (G): H 8.189 8.189 7.845 0.344 RESID 46 (L): N 116.745 116.745 122.614 -5.869 RESID 46 (L): HA 4.362 4.362 4.651 -0.289 RESID 46 (L): H 7.731 7.731 7.868 -0.137 RESID 47 (G): N 104.013 104.013 112.639 -8.626 RESID 47 (G): H 7.696 7.696 8.859 -1.163 RESID 48 (L): N 118.143 118.143 121.584 -3.441 RESID 48 (L): HA 4.248 4.248 4.659 -0.411 RESID 48 (L): H 8.123 8.123 8.382 -0.259 N HA C CA CB H RESID 3 (K): 1.807 -0.136 ----- ----- ----- 0.199 RESID 4 (K): 4.903 0.065 ----- ----- ----- 0.500 RESID 5 (C): -2.237 0.496 ----- ----- ----- -0.267 RESID 6 (I): 4.930 0.284 ----- ----- ----- 1.339 RESID 7 (A): 15.480 -0.627 ----- ----- ----- 0.593 RESID 8 (K): -0.770 -0.032 ----- ----- ----- -0.728 RESID 9 (D): 15.960 -0.091 ----- ----- ----- 1.355 RESID 10 (Y): 2.092 0.033 ----- ----- ----- 0.746 RESID 11 (G): -1.969 ----- ----- ----- ----- -0.256 RESID 12 (R): -0.005 0.192 ----- ----- ----- -0.075 RESID 13 (C): -0.525 -0.120 ----- ----- ----- -1.095 RESID 14 (K): -0.927 -0.122 ----- ----- ----- 0.482 RESID 15 (W): 3.375 0.107 ----- ----- ----- -0.093 RESID 16 (G): 12.236 ----- ----- ----- ----- 0.584 RESID 17 (G): -1.040 ----- ----- ----- ----- -0.142 RESID 18 (T): 5.766 0.083 ----- ----- ----- 0.171 RESID 19 (P): ----- 0.281 ----- ----- ----- ----- RESID 20 (C): 2.616 0.700 ----- ----- ----- 0.891 RESID 21 (C): -1.043 0.619 ----- ----- ----- -0.012 RESID 22 (R): -4.095 0.201 ----- ----- ----- 0.063 RESID 23 (G): -4.761 ----- ----- ----- ----- 0.126 RESID 24 (R): -0.555 -0.384 ----- ----- ----- -0.749 RESID 25 (G): 0.926 ----- ----- ----- ----- 1.270 RESID 26 (C): -2.407 0.256 ----- ----- ----- -0.229 RESID 27 (I): 3.874 0.225 ----- ----- ----- 0.885 RESID 28 (C): 0.912 -0.075 ----- ----- ----- 0.482 RESID 29 (S): 1.327 0.100 ----- ----- ----- 0.327 RESID 30 (I): -2.481 0.244 ----- ----- ----- 0.070 RESID 31 (M): 3.488 -0.136 ----- ----- ----- -0.117 RESID 32 (G): -0.376 ----- ----- ----- ----- 0.367 RESID 33 (T): -2.245 0.155 ----- ----- ----- -0.284 RESID 34 (N): -2.762 -0.294 ----- ----- ----- 0.257 RESID 35 (C): -1.607 0.281 ----- ----- ----- 0.502 RESID 36 (E): -3.082 0.071 ----- ----- ----- -0.102 RESID 37 (C): -1.109 0.697 ----- ----- ----- -0.292 RESID 38 (K): 2.602 0.393 ----- ----- ----- -0.555 RESID 39 (P): ----- -0.062 ----- ----- ----- ----- RESID 40 (R): 4.447 -0.740 ----- ----- ----- -0.395 RESID 41 (L): -3.003 -0.742 ----- ----- ----- 0.130 RESID 42 (I): 11.264 0.355 ----- ----- ----- 0.408 RESID 43 (M): -6.113 -0.222 ----- ----- ----- -0.044 RESID 44 (E): -3.188 0.319 ----- ----- ----- -0.139 RESID 45 (G): 4.570 ----- ----- ----- ----- 0.344 RESID 46 (L): -5.869 -0.289 ----- ----- ----- -0.137 RESID 47 (G): -8.626 ----- ----- ----- ----- -1.163 RESID 48 (L): -3.441 -0.411 ----- ----- ----- -0.259 DATA CS_STAT_INFO N RMS: 5.254 ppm Count: 45 Average Difference: -0.946 +/- 5.226 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 55 Average Difference: -0.026 +/- 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: 0.565 ppm Count: 45 Average Difference: -0.109 +/- 0.561 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 122.360 0.684 RESID 2 (K): HA 3.971 3.971 4.562 -0.591 RESID 2 (K): H 8.401 8.401 8.366 0.035 RESID 3 (K): N 118.874 118.874 119.770 -0.896 RESID 3 (K): HA 4.332 4.332 4.533 -0.201 RESID 3 (K): H 8.269 8.269 7.927 0.342 RESID 4 (K): N 124.043 124.043 120.232 3.811 RESID 4 (K): HA 4.349 4.349 4.436 -0.087 RESID 4 (K): H 8.395 8.395 8.437 -0.042 RESID 5 (C): N 115.251 115.251 116.137 -0.886 RESID 5 (C): HA 5.047 5.047 4.248 0.799 RESID 5 (C): H 7.921 7.921 7.980 -0.059 RESID 6 (I): N 120.706 120.706 116.890 3.816 RESID 6 (I): HA 4.763 4.763 4.104 0.659 RESID 6 (I): H 9.211 9.211 7.860 1.351 RESID 7 (A): N 136.854 136.854 123.154 13.700 RESID 7 (A): HA 3.977 3.977 4.635 -0.658 RESID 7 (A): H 8.798 8.798 8.559 0.239 RESID 8 (K): N 118.663 118.663 116.637 2.026 RESID 8 (K): HA 4.102 4.102 4.368 -0.266 RESID 8 (K): H 7.300 7.300 8.177 -0.877 RESID 9 (D): N 133.072 133.072 118.196 14.876 RESID 9 (D): HA 3.974 3.974 4.162 -0.188 RESID 9 (D): H 9.197 9.197 7.750 1.446 RESID 10 (Y): N 120.909 120.909 118.725 2.184 RESID 10 (Y): HA 4.036 4.036 3.865 0.171 RESID 10 (Y): H 8.557 8.557 7.775 0.782 RESID 11 (G): N 104.832 104.832 106.801 -1.969 RESID 11 (G): H 7.958 7.958 8.268 -0.309 RESID 12 (R): N 122.926 122.926 124.806 -1.880 RESID 12 (R): HA 4.555 4.555 5.068 -0.513 RESID 12 (R): H 8.266 8.266 8.331 -0.065 RESID 13 (C): N 119.507 119.507 121.774 -2.267 RESID 13 (C): HA 5.019 5.019 4.922 0.097 RESID 13 (C): H 7.692 7.692 8.299 -0.607 RESID 14 (K): N 119.666 119.666 121.786 -2.120 RESID 14 (K): HA 4.577 4.577 4.206 0.371 RESID 14 (K): H 9.093 9.093 8.245 0.848 RESID 15 (W): N 129.454 129.454 126.743 2.711 RESID 15 (W): HA 4.474 4.474 4.453 0.021 RESID 15 (W): H 9.088 9.088 7.739 1.349 RESID 16 (G): N 115.369 115.369 112.408 2.961 RESID 16 (G): H 8.745 8.745 8.703 0.042 RESID 17 (G): N 108.088 108.088 109.416 -1.328 RESID 17 (G): H 7.809 7.809 7.927 -0.118 RESID 18 (T): N 121.094 121.094 114.152 6.942 RESID 18 (T): HA 4.330 4.330 4.128 0.202 RESID 18 (T): H 8.187 8.187 8.091 0.096 RESID 19 (P): HA 4.512 4.512 4.403 0.109 RESID 20 (C): N 119.243 119.243 120.412 -1.169 RESID 20 (C): HA 4.760 4.760 4.598 0.162 RESID 20 (C): H 8.910 8.910 8.370 0.540 RESID 21 (C): N 119.815 119.815 124.196 -4.381 RESID 21 (C): HA 4.649 4.649 4.190 0.459 RESID 21 (C): H 8.559 8.559 8.681 -0.122 RESID 22 (R): N 117.375 117.375 120.891 -3.516 RESID 22 (R): HA 4.344 4.344 4.145 0.199 RESID 22 (R): H 7.922 7.922 8.023 -0.101 RESID 23 (G): N 107.052 107.052 112.048 -4.996 RESID 23 (G): H 8.566 8.566 8.396 0.170 RESID 24 (R): N 118.904 118.904 120.737 -1.833 RESID 24 (R): HA 3.917 3.917 4.309 -0.392 RESID 24 (R): H 7.386 7.386 8.320 -0.934 RESID 25 (G): N 110.468 110.468 107.461 3.007 RESID 25 (G): H 9.232 9.232 7.907 1.325 RESID 26 (C): N 122.353 122.353 123.256 -0.903 RESID 26 (C): HA 4.879 4.879 5.330 -0.451 RESID 26 (C): H 8.462 8.462 7.808 0.654 RESID 27 (I): N 130.221 130.221 126.921 3.300 RESID 27 (I): HA 4.560 4.560 4.579 -0.019 RESID 27 (I): H 8.866 8.866 8.299 0.567 RESID 28 (C): N 127.575 127.575 124.284 3.291 RESID 28 (C): HA 4.990 4.990 4.824 0.166 RESID 28 (C): H 8.991 8.991 8.443 0.548 RESID 29 (S): N 116.957 116.957 115.469 1.488 RESID 29 (S): HA 4.604 4.604 4.734 -0.130 RESID 29 (S): H 8.818 8.818 8.354 0.464 RESID 30 (I): N 120.076 120.076 122.764 -2.688 RESID 30 (I): HA 4.129 4.129 3.893 0.236 RESID 30 (I): H 8.649 8.649 8.415 0.234 RESID 31 (M): N 121.623 121.623 117.988 3.635 RESID 31 (M): HA 4.488 4.488 4.686 -0.198 RESID 31 (M): H 8.074 8.074 8.209 -0.135 RESID 32 (G): N 107.202 107.202 108.964 -1.762 RESID 32 (G): H 8.233 8.233 8.374 -0.141 RESID 33 (T): N 109.666 109.666 112.858 -3.192 RESID 33 (T): HA 4.618 4.618 4.383 0.235 RESID 33 (T): H 7.514 7.514 7.968 -0.454 RESID 34 (N): N 118.499 118.499 120.433 -1.934 RESID 34 (N): HA 4.471 4.471 4.883 -0.412 RESID 34 (N): H 8.750 8.750 8.362 0.388 RESID 35 (C): N 119.713 119.713 120.213 -0.500 RESID 35 (C): HA 5.085 5.085 4.571 0.514 RESID 35 (C): H 8.374 8.374 8.375 -0.001 RESID 36 (E): N 122.063 122.063 125.557 -3.494 RESID 36 (E): HA 5.088 5.088 4.725 0.363 RESID 36 (E): H 8.712 8.712 8.681 0.031 RESID 37 (C): N 120.788 120.788 126.201 -5.413 RESID 37 (C): HA 5.218 5.218 4.581 0.637 RESID 37 (C): H 8.939 8.939 9.110 -0.171 RESID 38 (K): N 127.824 127.824 128.571 -0.747 RESID 38 (K): HA 5.217 5.217 4.720 0.497 RESID 38 (K): H 8.089 8.089 8.799 -0.710 RESID 39 (P): HA 4.586 4.586 4.337 0.249 RESID 40 (R): N 124.448 124.448 114.342 10.106 RESID 40 (R): HA 3.902 3.902 4.424 -0.522 RESID 40 (R): H 8.052 8.052 7.812 0.240 RESID 41 (L): N 118.966 118.966 119.566 -0.600 RESID 41 (L): HA 3.826 3.826 4.462 -0.636 RESID 41 (L): H 8.705 8.705 8.216 0.489 RESID 42 (I): N 133.826 133.826 119.195 14.631 RESID 42 (I): HA 4.338 4.338 3.983 0.355 RESID 42 (I): H 8.224 8.224 8.193 0.031 RESID 43 (M): N 117.955 117.955 119.319 -1.364 RESID 43 (M): HA 4.055 4.055 4.346 -0.291 RESID 43 (M): H 8.223 8.223 7.539 0.684 RESID 44 (E): N 116.395 116.395 123.990 -7.595 RESID 44 (E): HA 4.323 4.323 4.208 0.115 RESID 44 (E): H 8.601 8.601 8.845 -0.244 RESID 45 (G): N 110.336 110.336 108.142 2.194 RESID 45 (G): H 8.189 8.189 7.850 0.339 RESID 46 (L): N 116.745 116.745 118.200 -1.455 RESID 46 (L): HA 4.362 4.362 4.061 0.301 RESID 46 (L): H 7.731 7.731 8.215 -0.484 RESID 47 (G): N 104.013 104.013 105.920 -1.907 RESID 47 (G): H 7.696 7.696 8.378 -0.682 RESID 48 (L): N 118.143 118.143 120.619 -2.476 RESID 48 (L): HA 4.248 4.248 4.899 -0.651 RESID 48 (L): H 8.123 8.123 8.076 0.047 N HA C CA CB H RESID 3 (K): -0.896 -0.201 ----- ----- ----- 0.342 RESID 4 (K): 3.811 -0.087 ----- ----- ----- -0.042 RESID 5 (C): -0.886 0.799 ----- ----- ----- -0.059 RESID 6 (I): 3.816 0.659 ----- ----- ----- 1.351 RESID 7 (A): 13.700 -0.658 ----- ----- ----- 0.239 RESID 8 (K): 2.026 -0.266 ----- ----- ----- -0.877 RESID 9 (D): 14.876 -0.188 ----- ----- ----- 1.446 RESID 10 (Y): 2.184 0.171 ----- ----- ----- 0.782 RESID 11 (G): -1.969 ----- ----- ----- ----- -0.309 RESID 12 (R): -1.880 -0.513 ----- ----- ----- -0.065 RESID 13 (C): -2.267 0.097 ----- ----- ----- -0.607 RESID 14 (K): -2.120 0.371 ----- ----- ----- 0.848 RESID 15 (W): 2.711 0.021 ----- ----- ----- 1.349 RESID 16 (G): 2.961 ----- ----- ----- ----- 0.042 RESID 17 (G): -1.328 ----- ----- ----- ----- -0.118 RESID 18 (T): 6.942 0.202 ----- ----- ----- 0.096 RESID 19 (P): ----- 0.109 ----- ----- ----- ----- RESID 20 (C): -1.169 0.162 ----- ----- ----- 0.540 RESID 21 (C): -4.381 0.459 ----- ----- ----- -0.122 RESID 22 (R): -3.516 0.199 ----- ----- ----- -0.101 RESID 23 (G): -4.996 ----- ----- ----- ----- 0.170 RESID 24 (R): -1.833 -0.392 ----- ----- ----- -0.934 RESID 25 (G): 3.007 ----- ----- ----- ----- 1.325 RESID 26 (C): -0.903 -0.451 ----- ----- ----- 0.654 RESID 27 (I): 3.300 -0.019 ----- ----- ----- 0.567 RESID 28 (C): 3.291 0.166 ----- ----- ----- 0.548 RESID 29 (S): 1.488 -0.130 ----- ----- ----- 0.464 RESID 30 (I): -2.688 0.236 ----- ----- ----- 0.234 RESID 31 (M): 3.635 -0.198 ----- ----- ----- -0.135 RESID 32 (G): -1.762 ----- ----- ----- ----- -0.141 RESID 33 (T): -3.192 0.235 ----- ----- ----- -0.454 RESID 34 (N): -1.934 -0.412 ----- ----- ----- 0.388 RESID 35 (C): -0.500 0.514 ----- ----- ----- -0.001 RESID 36 (E): -3.494 0.363 ----- ----- ----- 0.031 RESID 37 (C): -5.413 0.637 ----- ----- ----- -0.171 RESID 38 (K): -0.747 0.497 ----- ----- ----- -0.710 RESID 39 (P): ----- 0.249 ----- ----- ----- ----- RESID 40 (R): 10.106 -0.522 ----- ----- ----- 0.240 RESID 41 (L): -0.600 -0.636 ----- ----- ----- 0.489 RESID 42 (I): 14.631 0.355 ----- ----- ----- 0.031 RESID 43 (M): -1.364 -0.291 ----- ----- ----- 0.684 RESID 44 (E): -7.595 0.115 ----- ----- ----- -0.244 RESID 45 (G): 2.194 ----- ----- ----- ----- 0.339 RESID 46 (L): -1.455 0.301 ----- ----- ----- -0.484 RESID 47 (G): -1.907 ----- ----- ----- ----- -0.682 RESID 48 (L): -2.476 -0.651 ----- ----- ----- 0.047 DATA CS_STAT_INFO N RMS: 4.944 ppm Count: 45 Average Difference: -0.713 +/- 4.947 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 55 Average Difference: -0.006 +/- 0.377 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: 0.585 ppm Count: 45 Average Difference: -0.156 +/- 0.570 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 120.509 2.535 RESID 2 (K): HA 3.971 3.971 3.961 0.010 RESID 2 (K): H 8.401 8.401 8.100 0.301 RESID 3 (K): N 118.874 118.874 120.421 -1.547 RESID 3 (K): HA 4.332 4.332 4.068 0.264 RESID 3 (K): H 8.269 8.269 8.273 -0.004 RESID 4 (K): N 124.043 124.043 121.262 2.781 RESID 4 (K): HA 4.349 4.349 4.178 0.171 RESID 4 (K): H 8.395 8.395 8.486 -0.091 RESID 5 (C): N 115.251 115.251 117.058 -1.807 RESID 5 (C): HA 5.047 5.047 4.213 0.834 RESID 5 (C): H 7.921 7.921 8.086 -0.165 RESID 6 (I): N 120.706 120.706 117.983 2.723 RESID 6 (I): HA 4.763 4.763 4.501 0.262 RESID 6 (I): H 9.211 9.211 7.891 1.320 RESID 7 (A): N 136.854 136.854 121.541 15.313 RESID 7 (A): HA 3.977 3.977 4.580 -0.603 RESID 7 (A): H 8.798 8.798 8.333 0.465 RESID 8 (K): N 118.663 118.663 120.318 -1.655 RESID 8 (K): HA 4.102 4.102 4.374 -0.272 RESID 8 (K): H 7.300 7.300 8.017 -0.717 RESID 9 (D): N 133.072 133.072 121.632 11.440 RESID 9 (D): HA 3.974 3.974 4.305 -0.331 RESID 9 (D): H 9.197 9.197 7.701 1.496 RESID 10 (Y): N 120.909 120.909 119.839 1.070 RESID 10 (Y): HA 4.036 4.036 3.869 0.167 RESID 10 (Y): H 8.557 8.557 7.764 0.793 RESID 11 (G): N 104.832 104.832 107.016 -2.184 RESID 11 (G): H 7.958 7.958 8.334 -0.376 RESID 12 (R): N 122.926 122.926 124.410 -1.484 RESID 12 (R): HA 4.555 4.555 4.781 -0.226 RESID 12 (R): H 8.266 8.266 8.336 -0.070 RESID 13 (C): N 119.507 119.507 123.865 -4.358 RESID 13 (C): HA 5.019 5.019 4.664 0.355 RESID 13 (C): H 7.692 7.692 8.310 -0.618 RESID 14 (K): N 119.666 119.666 125.810 -6.144 RESID 14 (K): HA 4.577 4.577 4.165 0.412 RESID 14 (K): H 9.093 9.093 8.247 0.846 RESID 15 (W): N 129.454 129.454 125.501 3.953 RESID 15 (W): HA 4.474 4.474 4.535 -0.061 RESID 15 (W): H 9.088 9.088 7.528 1.560 RESID 16 (G): N 115.369 115.369 104.901 10.468 RESID 16 (G): H 8.745 8.745 7.830 0.915 RESID 17 (G): N 108.088 108.088 109.009 -0.921 RESID 17 (G): H 7.809 7.809 7.770 0.039 RESID 18 (T): N 121.094 121.094 115.373 5.721 RESID 18 (T): HA 4.330 4.330 4.702 -0.372 RESID 18 (T): H 8.187 8.187 8.008 0.179 RESID 19 (P): HA 4.512 4.512 4.463 0.049 RESID 20 (C): N 119.243 119.243 117.452 1.791 RESID 20 (C): HA 4.760 4.760 4.647 0.113 RESID 20 (C): H 8.910 8.910 8.267 0.643 RESID 21 (C): N 119.815 119.815 122.410 -2.595 RESID 21 (C): HA 4.649 4.649 4.113 0.536 RESID 21 (C): H 8.559 8.559 8.640 -0.081 RESID 22 (R): N 117.375 117.375 120.766 -3.391 RESID 22 (R): HA 4.344 4.344 4.221 0.123 RESID 22 (R): H 7.922 7.922 8.234 -0.312 RESID 23 (G): N 107.052 107.052 110.203 -3.151 RESID 23 (G): H 8.566 8.566 7.796 0.770 RESID 24 (R): N 118.904 118.904 120.015 -1.111 RESID 24 (R): HA 3.917 3.917 4.376 -0.459 RESID 24 (R): H 7.386 7.386 8.181 -0.795 RESID 25 (G): N 110.468 110.468 110.952 -0.484 RESID 25 (G): H 9.232 9.232 7.971 1.261 RESID 26 (C): N 122.353 122.353 121.540 0.813 RESID 26 (C): HA 4.879 4.879 4.952 -0.073 RESID 26 (C): H 8.462 8.462 7.896 0.566 RESID 27 (I): N 130.221 130.221 125.371 4.850 RESID 27 (I): HA 4.560 4.560 4.723 -0.163 RESID 27 (I): H 8.866 8.866 8.144 0.722 RESID 28 (C): N 127.575 127.575 124.923 2.652 RESID 28 (C): HA 4.990 4.990 4.893 0.097 RESID 28 (C): H 8.991 8.991 8.662 0.329 RESID 29 (S): N 116.957 116.957 115.666 1.291 RESID 29 (S): HA 4.604 4.604 4.801 -0.197 RESID 29 (S): H 8.818 8.818 8.414 0.404 RESID 30 (I): N 120.076 120.076 123.514 -3.438 RESID 30 (I): HA 4.129 4.129 3.947 0.182 RESID 30 (I): H 8.649 8.649 8.665 -0.016 RESID 31 (M): N 121.623 121.623 115.385 6.238 RESID 31 (M): HA 4.488 4.488 4.539 -0.051 RESID 31 (M): H 8.074 8.074 7.965 0.109 RESID 32 (G): N 107.202 107.202 108.680 -1.478 RESID 32 (G): H 8.233 8.233 8.184 0.049 RESID 33 (T): N 109.666 109.666 112.233 -2.567 RESID 33 (T): HA 4.618 4.618 4.250 0.368 RESID 33 (T): H 7.514 7.514 7.894 -0.380 RESID 34 (N): N 118.499 118.499 121.931 -3.432 RESID 34 (N): HA 4.471 4.471 4.827 -0.356 RESID 34 (N): H 8.750 8.750 8.411 0.339 RESID 35 (C): N 119.713 119.713 119.896 -0.183 RESID 35 (C): HA 5.085 5.085 4.630 0.455 RESID 35 (C): H 8.374 8.374 7.565 0.809 RESID 36 (E): N 122.063 122.063 124.708 -2.645 RESID 36 (E): HA 5.088 5.088 4.904 0.184 RESID 36 (E): H 8.712 8.712 8.793 -0.081 RESID 37 (C): N 120.788 120.788 122.616 -1.828 RESID 37 (C): HA 5.218 5.218 4.598 0.620 RESID 37 (C): H 8.939 8.939 8.926 0.013 RESID 38 (K): N 127.824 127.824 127.955 -0.131 RESID 38 (K): HA 5.217 5.217 5.004 0.213 RESID 38 (K): H 8.089 8.089 7.668 0.421 RESID 39 (P): HA 4.586 4.586 4.529 0.057 RESID 40 (R): N 124.448 124.448 117.271 7.177 RESID 40 (R): HA 3.902 3.902 4.393 -0.491 RESID 40 (R): H 8.052 8.052 8.333 -0.281 RESID 41 (L): N 118.966 118.966 121.114 -2.148 RESID 41 (L): HA 3.826 3.826 4.128 -0.302 RESID 41 (L): H 8.705 8.705 8.272 0.433 RESID 42 (I): N 133.826 133.826 114.507 19.319 RESID 42 (I): HA 4.338 4.338 4.138 0.200 RESID 42 (I): H 8.224 8.224 7.565 0.659 RESID 43 (M): N 117.955 117.955 122.811 -4.856 RESID 43 (M): HA 4.055 4.055 4.489 -0.434 RESID 43 (M): H 8.223 8.223 8.208 0.015 RESID 44 (E): N 116.395 116.395 123.380 -6.985 RESID 44 (E): HA 4.323 4.323 4.131 0.192 RESID 44 (E): H 8.601 8.601 8.886 -0.285 RESID 45 (G): N 110.336 110.336 106.991 3.345 RESID 45 (G): H 8.189 8.189 7.964 0.225 RESID 46 (L): N 116.745 116.745 121.593 -4.848 RESID 46 (L): HA 4.362 4.362 4.598 -0.236 RESID 46 (L): H 7.731 7.731 7.666 0.065 RESID 47 (G): N 104.013 104.013 109.993 -5.980 RESID 47 (G): H 7.696 7.696 8.647 -0.951 RESID 48 (L): N 118.143 118.143 120.858 -2.715 RESID 48 (L): HA 4.248 4.248 4.439 -0.191 RESID 48 (L): H 8.123 8.123 7.985 0.138 N HA C CA CB H RESID 3 (K): -1.547 0.264 ----- ----- ----- -0.004 RESID 4 (K): 2.781 0.171 ----- ----- ----- -0.091 RESID 5 (C): -1.807 0.834 ----- ----- ----- -0.165 RESID 6 (I): 2.723 0.262 ----- ----- ----- 1.320 RESID 7 (A): 15.313 -0.603 ----- ----- ----- 0.465 RESID 8 (K): -1.655 -0.272 ----- ----- ----- -0.717 RESID 9 (D): 11.440 -0.331 ----- ----- ----- 1.496 RESID 10 (Y): 1.070 0.167 ----- ----- ----- 0.793 RESID 11 (G): -2.184 ----- ----- ----- ----- -0.376 RESID 12 (R): -1.484 -0.226 ----- ----- ----- -0.070 RESID 13 (C): -4.358 0.355 ----- ----- ----- -0.618 RESID 14 (K): -6.144 0.412 ----- ----- ----- 0.846 RESID 15 (W): 3.953 -0.061 ----- ----- ----- 1.560 RESID 16 (G): 10.468 ----- ----- ----- ----- 0.915 RESID 17 (G): -0.921 ----- ----- ----- ----- 0.039 RESID 18 (T): 5.721 -0.372 ----- ----- ----- 0.179 RESID 19 (P): ----- 0.049 ----- ----- ----- ----- RESID 20 (C): 1.791 0.113 ----- ----- ----- 0.643 RESID 21 (C): -2.595 0.536 ----- ----- ----- -0.081 RESID 22 (R): -3.391 0.123 ----- ----- ----- -0.312 RESID 23 (G): -3.151 ----- ----- ----- ----- 0.770 RESID 24 (R): -1.111 -0.459 ----- ----- ----- -0.795 RESID 25 (G): -0.484 ----- ----- ----- ----- 1.261 RESID 26 (C): 0.813 -0.073 ----- ----- ----- 0.566 RESID 27 (I): 4.850 -0.163 ----- ----- ----- 0.722 RESID 28 (C): 2.652 0.097 ----- ----- ----- 0.329 RESID 29 (S): 1.291 -0.197 ----- ----- ----- 0.404 RESID 30 (I): -3.438 0.182 ----- ----- ----- -0.016 RESID 31 (M): 6.238 -0.051 ----- ----- ----- 0.109 RESID 32 (G): -1.478 ----- ----- ----- ----- 0.049 RESID 33 (T): -2.567 0.368 ----- ----- ----- -0.380 RESID 34 (N): -3.432 -0.356 ----- ----- ----- 0.339 RESID 35 (C): -0.183 0.455 ----- ----- ----- 0.809 RESID 36 (E): -2.645 0.184 ----- ----- ----- -0.081 RESID 37 (C): -1.828 0.620 ----- ----- ----- 0.013 RESID 38 (K): -0.131 0.213 ----- ----- ----- 0.421 RESID 39 (P): ----- 0.057 ----- ----- ----- ----- RESID 40 (R): 7.177 -0.491 ----- ----- ----- -0.281 RESID 41 (L): -2.148 -0.302 ----- ----- ----- 0.433 RESID 42 (I): 19.319 0.200 ----- ----- ----- 0.659 RESID 43 (M): -4.856 -0.434 ----- ----- ----- 0.015 RESID 44 (E): -6.985 0.192 ----- ----- ----- -0.285 RESID 45 (G): 3.345 ----- ----- ----- ----- 0.225 RESID 46 (L): -4.848 -0.236 ----- ----- ----- 0.065 RESID 47 (G): -5.980 ----- ----- ----- ----- -0.951 RESID 48 (L): -2.715 -0.191 ----- ----- ----- 0.138 DATA CS_STAT_INFO N RMS: 5.469 ppm Count: 45 Average Difference: -0.654 +/- 5.491 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 55 Average Difference: 0.007 +/- 0.336 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: 0.621 ppm Count: 45 Average Difference: -0.237 +/- 0.580 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 119.713 3.331 RESID 2 (K): HA 3.971 3.971 4.019 -0.048 RESID 2 (K): H 8.401 8.401 8.375 0.026 RESID 3 (K): N 118.874 118.874 119.095 -0.221 RESID 3 (K): HA 4.332 4.332 4.271 0.061 RESID 3 (K): H 8.269 8.269 8.399 -0.130 RESID 4 (K): N 124.043 124.043 118.953 5.090 RESID 4 (K): HA 4.349 4.349 4.472 -0.123 RESID 4 (K): H 8.395 8.395 7.498 0.897 RESID 5 (C): N 115.251 115.251 116.758 -1.507 RESID 5 (C): HA 5.047 5.047 4.077 0.970 RESID 5 (C): H 7.921 7.921 8.444 -0.523 RESID 6 (I): N 120.706 120.706 119.962 0.744 RESID 6 (I): HA 4.763 4.763 4.334 0.429 RESID 6 (I): H 9.211 9.211 8.182 1.029 RESID 7 (A): N 136.854 136.854 121.765 15.089 RESID 7 (A): HA 3.977 3.977 4.064 -0.087 RESID 7 (A): H 8.798 8.798 8.042 0.756 RESID 8 (K): N 118.663 118.663 121.976 -3.313 RESID 8 (K): HA 4.102 4.102 4.214 -0.112 RESID 8 (K): H 7.300 7.300 8.058 -0.758 RESID 9 (D): N 133.072 133.072 119.011 14.061 RESID 9 (D): HA 3.974 3.974 4.647 -0.673 RESID 9 (D): H 9.197 9.197 8.184 1.013 RESID 10 (Y): N 120.909 120.909 118.989 1.920 RESID 10 (Y): HA 4.036 4.036 3.962 0.074 RESID 10 (Y): H 8.557 8.557 7.905 0.652 RESID 11 (G): N 104.832 104.832 106.360 -1.528 RESID 11 (G): H 7.958 7.958 8.160 -0.202 RESID 12 (R): N 122.926 122.926 124.011 -1.085 RESID 12 (R): HA 4.555 4.555 4.708 -0.153 RESID 12 (R): H 8.266 8.266 8.307 -0.041 RESID 13 (C): N 119.507 119.507 119.399 0.108 RESID 13 (C): HA 5.019 5.019 5.071 -0.052 RESID 13 (C): H 7.692 7.692 8.384 -0.692 RESID 14 (K): N 119.666 119.666 121.436 -1.770 RESID 14 (K): HA 4.577 4.577 4.683 -0.106 RESID 14 (K): H 9.093 9.093 8.482 0.611 RESID 15 (W): N 129.454 129.454 125.844 3.610 RESID 15 (W): HA 4.474 4.474 4.348 0.126 RESID 15 (W): H 9.088 9.088 9.009 0.079 RESID 16 (G): N 115.369 115.369 104.977 10.392 RESID 16 (G): H 8.745 8.745 8.019 0.726 RESID 17 (G): N 108.088 108.088 108.463 -0.375 RESID 17 (G): H 7.809 7.809 7.968 -0.159 RESID 18 (T): N 121.094 121.094 117.619 3.475 RESID 18 (T): HA 4.330 4.330 4.201 0.129 RESID 18 (T): H 8.187 8.187 8.084 0.103 RESID 19 (P): HA 4.512 4.512 4.122 0.390 RESID 20 (C): N 119.243 119.243 115.307 3.936 RESID 20 (C): HA 4.760 4.760 4.432 0.328 RESID 20 (C): H 8.910 8.910 8.013 0.897 RESID 21 (C): N 119.815 119.815 123.921 -4.106 RESID 21 (C): HA 4.649 4.649 4.129 0.520 RESID 21 (C): H 8.559 8.559 8.630 -0.071 RESID 22 (R): N 117.375 117.375 120.016 -2.641 RESID 22 (R): HA 4.344 4.344 4.126 0.218 RESID 22 (R): H 7.922 7.922 8.106 -0.184 RESID 23 (G): N 107.052 107.052 113.067 -6.015 RESID 23 (G): H 8.566 8.566 8.444 0.122 RESID 24 (R): N 118.904 118.904 119.663 -0.759 RESID 24 (R): HA 3.917 3.917 4.134 -0.217 RESID 24 (R): H 7.386 7.386 8.122 -0.736 RESID 25 (G): N 110.468 110.468 110.841 -0.373 RESID 25 (G): H 9.232 9.232 7.996 1.236 RESID 26 (C): N 122.353 122.353 123.448 -1.095 RESID 26 (C): HA 4.879 4.879 5.130 -0.251 RESID 26 (C): H 8.462 8.462 7.967 0.495 RESID 27 (I): N 130.221 130.221 128.451 1.770 RESID 27 (I): HA 4.560 4.560 4.661 -0.101 RESID 27 (I): H 8.866 8.866 8.304 0.562 RESID 28 (C): N 127.575 127.575 126.078 1.497 RESID 28 (C): HA 4.990 4.990 5.113 -0.123 RESID 28 (C): H 8.991 8.991 8.616 0.375 RESID 29 (S): N 116.957 116.957 115.946 1.011 RESID 29 (S): HA 4.604 4.604 4.428 0.176 RESID 29 (S): H 8.818 8.818 8.350 0.468 RESID 30 (I): N 120.076 120.076 121.916 -1.840 RESID 30 (I): HA 4.129 4.129 3.844 0.285 RESID 30 (I): H 8.649 8.649 8.562 0.087 RESID 31 (M): N 121.623 121.623 118.285 3.338 RESID 31 (M): HA 4.488 4.488 4.592 -0.104 RESID 31 (M): H 8.074 8.074 8.157 -0.083 RESID 32 (G): N 107.202 107.202 107.858 -0.656 RESID 32 (G): H 8.233 8.233 7.864 0.369 RESID 33 (T): N 109.666 109.666 112.322 -2.656 RESID 33 (T): HA 4.618 4.618 4.482 0.136 RESID 33 (T): H 7.514 7.514 7.878 -0.364 RESID 34 (N): N 118.499 118.499 121.151 -2.652 RESID 34 (N): HA 4.471 4.471 4.837 -0.366 RESID 34 (N): H 8.750 8.750 8.311 0.439 RESID 35 (C): N 119.713 119.713 120.966 -1.253 RESID 35 (C): HA 5.085 5.085 4.793 0.292 RESID 35 (C): H 8.374 8.374 7.859 0.515 RESID 36 (E): N 122.063 122.063 124.652 -2.589 RESID 36 (E): HA 5.088 5.088 4.643 0.445 RESID 36 (E): H 8.712 8.712 8.695 0.017 RESID 37 (C): N 120.788 120.788 123.708 -2.920 RESID 37 (C): HA 5.218 5.218 4.602 0.616 RESID 37 (C): H 8.939 8.939 9.064 -0.125 RESID 38 (K): N 127.824 127.824 127.031 0.793 RESID 38 (K): HA 5.217 5.217 5.127 0.090 RESID 38 (K): H 8.089 8.089 7.846 0.243 RESID 39 (P): HA 4.586 4.586 4.666 -0.080 RESID 40 (R): N 124.448 124.448 119.998 4.450 RESID 40 (R): HA 3.902 3.902 4.491 -0.589 RESID 40 (R): H 8.052 8.052 8.484 -0.432 RESID 41 (L): N 118.966 118.966 118.204 0.762 RESID 41 (L): HA 3.826 3.826 4.706 -0.880 RESID 41 (L): H 8.705 8.705 8.252 0.453 RESID 42 (I): N 133.826 133.826 116.886 16.940 RESID 42 (I): HA 4.338 4.338 3.932 0.406 RESID 42 (I): H 8.224 8.224 8.033 0.191 RESID 43 (M): N 117.955 117.955 119.532 -1.577 RESID 43 (M): HA 4.055 4.055 4.248 -0.193 RESID 43 (M): H 8.223 8.223 7.625 0.598 RESID 44 (E): N 116.395 116.395 121.033 -4.638 RESID 44 (E): HA 4.323 4.323 4.296 0.027 RESID 44 (E): H 8.601 8.601 8.827 -0.226 RESID 45 (G): N 110.336 110.336 105.996 4.340 RESID 45 (G): H 8.189 8.189 8.093 0.096 RESID 46 (L): N 116.745 116.745 121.822 -5.077 RESID 46 (L): HA 4.362 4.362 4.844 -0.482 RESID 46 (L): H 7.731 7.731 7.882 -0.151 RESID 47 (G): N 104.013 104.013 108.722 -4.709 RESID 47 (G): H 7.696 7.696 8.813 -1.117 RESID 48 (L): N 118.143 118.143 120.733 -2.590 RESID 48 (L): HA 4.248 4.248 4.665 -0.417 RESID 48 (L): H 8.123 8.123 7.690 0.433 N HA C CA CB H RESID 3 (K): -0.221 0.061 ----- ----- ----- -0.130 RESID 4 (K): 5.090 -0.123 ----- ----- ----- 0.897 RESID 5 (C): -1.507 0.970 ----- ----- ----- -0.523 RESID 6 (I): 0.744 0.429 ----- ----- ----- 1.029 RESID 7 (A): 15.089 -0.087 ----- ----- ----- 0.756 RESID 8 (K): -3.313 -0.112 ----- ----- ----- -0.758 RESID 9 (D): 14.061 -0.673 ----- ----- ----- 1.013 RESID 10 (Y): 1.920 0.074 ----- ----- ----- 0.652 RESID 11 (G): -1.528 ----- ----- ----- ----- -0.202 RESID 12 (R): -1.085 -0.153 ----- ----- ----- -0.041 RESID 13 (C): 0.108 -0.052 ----- ----- ----- -0.692 RESID 14 (K): -1.770 -0.106 ----- ----- ----- 0.611 RESID 15 (W): 3.610 0.126 ----- ----- ----- 0.079 RESID 16 (G): 10.392 ----- ----- ----- ----- 0.726 RESID 17 (G): -0.375 ----- ----- ----- ----- -0.159 RESID 18 (T): 3.475 0.129 ----- ----- ----- 0.103 RESID 19 (P): ----- 0.390 ----- ----- ----- ----- RESID 20 (C): 3.936 0.328 ----- ----- ----- 0.897 RESID 21 (C): -4.106 0.520 ----- ----- ----- -0.071 RESID 22 (R): -2.641 0.218 ----- ----- ----- -0.184 RESID 23 (G): -6.015 ----- ----- ----- ----- 0.122 RESID 24 (R): -0.759 -0.217 ----- ----- ----- -0.736 RESID 25 (G): -0.373 ----- ----- ----- ----- 1.236 RESID 26 (C): -1.095 -0.251 ----- ----- ----- 0.495 RESID 27 (I): 1.770 -0.101 ----- ----- ----- 0.562 RESID 28 (C): 1.497 -0.123 ----- ----- ----- 0.375 RESID 29 (S): 1.011 0.176 ----- ----- ----- 0.468 RESID 30 (I): -1.840 0.285 ----- ----- ----- 0.087 RESID 31 (M): 3.338 -0.104 ----- ----- ----- -0.083 RESID 32 (G): -0.656 ----- ----- ----- ----- 0.369 RESID 33 (T): -2.656 0.136 ----- ----- ----- -0.364 RESID 34 (N): -2.652 -0.366 ----- ----- ----- 0.439 RESID 35 (C): -1.253 0.292 ----- ----- ----- 0.515 RESID 36 (E): -2.589 0.445 ----- ----- ----- 0.017 RESID 37 (C): -2.920 0.616 ----- ----- ----- -0.125 RESID 38 (K): 0.793 0.090 ----- ----- ----- 0.243 RESID 39 (P): ----- -0.080 ----- ----- ----- ----- RESID 40 (R): 4.450 -0.589 ----- ----- ----- -0.432 RESID 41 (L): 0.762 -0.880 ----- ----- ----- 0.453 RESID 42 (I): 16.940 0.406 ----- ----- ----- 0.191 RESID 43 (M): -1.577 -0.193 ----- ----- ----- 0.598 RESID 44 (E): -4.638 0.027 ----- ----- ----- -0.226 RESID 45 (G): 4.340 ----- ----- ----- ----- 0.096 RESID 46 (L): -5.077 -0.482 ----- ----- ----- -0.151 RESID 47 (G): -4.709 ----- ----- ----- ----- -1.117 RESID 48 (L): -2.590 -0.417 ----- ----- ----- 0.433 DATA CS_STAT_INFO N RMS: 5.066 ppm Count: 45 Average Difference: -0.860 +/- 5.049 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 55 Average Difference: 0.015 +/- 0.356 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: 0.541 ppm Count: 45 Average Difference: -0.167 +/- 0.521 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 121.257 1.787 RESID 2 (K): HA 3.971 3.971 4.129 -0.158 RESID 2 (K): H 8.401 8.401 8.073 0.328 RESID 3 (K): N 118.874 118.874 120.616 -1.742 RESID 3 (K): HA 4.332 4.332 4.277 0.055 RESID 3 (K): H 8.269 8.269 8.453 -0.184 RESID 4 (K): N 124.043 124.043 119.190 4.853 RESID 4 (K): HA 4.349 4.349 4.598 -0.249 RESID 4 (K): H 8.395 8.395 7.724 0.671 RESID 5 (C): N 115.251 115.251 117.043 -1.792 RESID 5 (C): HA 5.047 5.047 4.142 0.905 RESID 5 (C): H 7.921 7.921 8.595 -0.674 RESID 6 (I): N 120.706 120.706 121.092 -0.386 RESID 6 (I): HA 4.763 4.763 4.380 0.383 RESID 6 (I): H 9.211 9.211 7.917 1.294 RESID 7 (A): N 136.854 136.854 122.863 13.991 RESID 7 (A): HA 3.977 3.977 3.889 0.088 RESID 7 (A): H 8.798 8.798 7.565 1.233 RESID 8 (K): N 118.663 118.663 119.426 -0.763 RESID 8 (K): HA 4.102 4.102 4.068 0.034 RESID 8 (K): H 7.300 7.300 8.221 -0.921 RESID 9 (D): N 133.072 133.072 117.634 15.438 RESID 9 (D): HA 3.974 3.974 4.128 -0.154 RESID 9 (D): H 9.197 9.197 8.532 0.665 RESID 10 (Y): N 120.909 120.909 120.417 0.492 RESID 10 (Y): HA 4.036 4.036 4.461 -0.425 RESID 10 (Y): H 8.557 8.557 8.272 0.285 RESID 11 (G): N 104.832 104.832 107.894 -3.062 RESID 11 (G): H 7.958 7.958 8.143 -0.185 RESID 12 (R): N 122.926 122.926 120.715 2.211 RESID 12 (R): HA 4.555 4.555 4.596 -0.041 RESID 12 (R): H 8.266 8.266 8.409 -0.143 RESID 13 (C): N 119.507 119.507 121.519 -2.012 RESID 13 (C): HA 5.019 5.019 4.847 0.172 RESID 13 (C): H 7.692 7.692 8.185 -0.493 RESID 14 (K): N 119.666 119.666 122.511 -2.845 RESID 14 (K): HA 4.577 4.577 4.778 -0.201 RESID 14 (K): H 9.093 9.093 8.657 0.436 RESID 15 (W): N 129.454 129.454 128.321 1.133 RESID 15 (W): HA 4.474 4.474 4.381 0.093 RESID 15 (W): H 9.088 9.088 9.161 -0.073 RESID 16 (G): N 115.369 115.369 112.804 2.565 RESID 16 (G): H 8.745 8.745 8.390 0.355 RESID 17 (G): N 108.088 108.088 110.792 -2.704 RESID 17 (G): H 7.809 7.809 8.453 -0.644 RESID 18 (T): N 121.094 121.094 114.696 6.398 RESID 18 (T): HA 4.330 4.330 4.759 -0.429 RESID 18 (T): H 8.187 8.187 7.774 0.413 RESID 19 (P): HA 4.512 4.512 4.301 0.211 RESID 20 (C): N 119.243 119.243 118.248 0.995 RESID 20 (C): HA 4.760 4.760 4.110 0.650 RESID 20 (C): H 8.910 8.910 8.002 0.908 RESID 21 (C): N 119.815 119.815 123.481 -3.666 RESID 21 (C): HA 4.649 4.649 4.027 0.622 RESID 21 (C): H 8.559 8.559 8.614 -0.055 RESID 22 (R): N 117.375 117.375 121.978 -4.603 RESID 22 (R): HA 4.344 4.344 4.242 0.102 RESID 22 (R): H 7.922 7.922 7.859 0.063 RESID 23 (G): N 107.052 107.052 112.592 -5.540 RESID 23 (G): H 8.566 8.566 8.294 0.272 RESID 24 (R): N 118.904 118.904 119.992 -1.088 RESID 24 (R): HA 3.917 3.917 4.365 -0.448 RESID 24 (R): H 7.386 7.386 8.286 -0.900 RESID 25 (G): N 110.468 110.468 110.492 -0.024 RESID 25 (G): H 9.232 9.232 7.917 1.315 RESID 26 (C): N 122.353 122.353 123.099 -0.746 RESID 26 (C): HA 4.879 4.879 4.975 -0.096 RESID 26 (C): H 8.462 8.462 7.882 0.580 RESID 27 (I): N 130.221 130.221 129.229 0.992 RESID 27 (I): HA 4.560 4.560 4.447 0.113 RESID 27 (I): H 8.866 8.866 7.963 0.903 RESID 28 (C): N 127.575 127.575 125.934 1.641 RESID 28 (C): HA 4.990 4.990 5.069 -0.079 RESID 28 (C): H 8.991 8.991 8.476 0.515 RESID 29 (S): N 116.957 116.957 115.299 1.658 RESID 29 (S): HA 4.604 4.604 4.467 0.137 RESID 29 (S): H 8.818 8.818 8.418 0.400 RESID 30 (I): N 120.076 120.076 121.634 -1.558 RESID 30 (I): HA 4.129 4.129 3.861 0.268 RESID 30 (I): H 8.649 8.649 8.514 0.136 RESID 31 (M): N 121.623 121.623 118.394 3.229 RESID 31 (M): HA 4.488 4.488 4.614 -0.126 RESID 31 (M): H 8.074 8.074 8.154 -0.080 RESID 32 (G): N 107.202 107.202 108.396 -1.194 RESID 32 (G): H 8.233 8.233 8.300 -0.067 RESID 33 (T): N 109.666 109.666 112.580 -2.914 RESID 33 (T): HA 4.618 4.618 4.384 0.234 RESID 33 (T): H 7.514 7.514 7.746 -0.232 RESID 34 (N): N 118.499 118.499 122.927 -4.428 RESID 34 (N): HA 4.471 4.471 4.792 -0.321 RESID 34 (N): H 8.750 8.750 8.544 0.206 RESID 35 (C): N 119.713 119.713 120.604 -0.891 RESID 35 (C): HA 5.085 5.085 4.707 0.378 RESID 35 (C): H 8.374 8.374 8.110 0.264 RESID 36 (E): N 122.063 122.063 125.385 -3.322 RESID 36 (E): HA 5.088 5.088 4.790 0.298 RESID 36 (E): H 8.712 8.712 8.723 -0.011 RESID 37 (C): N 120.788 120.788 125.950 -5.162 RESID 37 (C): HA 5.218 5.218 4.393 0.825 RESID 37 (C): H 8.939 8.939 9.226 -0.287 RESID 38 (K): N 127.824 127.824 128.294 -0.470 RESID 38 (K): HA 5.217 5.217 5.023 0.194 RESID 38 (K): H 8.089 8.089 7.834 0.255 RESID 39 (P): HA 4.586 4.586 4.642 -0.056 RESID 40 (R): N 124.448 124.448 118.426 6.022 RESID 40 (R): HA 3.902 3.902 4.103 -0.201 RESID 40 (R): H 8.052 8.052 8.455 -0.403 RESID 41 (L): N 118.966 118.966 120.720 -1.754 RESID 41 (L): HA 3.826 3.826 4.255 -0.429 RESID 41 (L): H 8.705 8.705 8.481 0.224 RESID 42 (I): N 133.826 133.826 119.373 14.453 RESID 42 (I): HA 4.338 4.338 3.952 0.386 RESID 42 (I): H 8.224 8.224 7.438 0.786 RESID 43 (M): N 117.955 117.955 126.307 -8.352 RESID 43 (M): HA 4.055 4.055 4.531 -0.476 RESID 43 (M): H 8.223 8.223 8.086 0.137 RESID 44 (E): N 116.395 116.395 122.309 -5.914 RESID 44 (E): HA 4.323 4.323 4.029 0.294 RESID 44 (E): H 8.601 8.601 8.877 -0.276 RESID 45 (G): N 110.336 110.336 105.314 5.022 RESID 45 (G): H 8.189 8.189 7.786 0.403 RESID 46 (L): N 116.745 116.745 119.169 -2.424 RESID 46 (L): HA 4.362 4.362 4.641 -0.279 RESID 46 (L): H 7.731 7.731 7.829 -0.098 RESID 47 (G): N 104.013 104.013 105.992 -1.979 RESID 47 (G): H 7.696 7.696 8.160 -0.464 RESID 48 (L): N 118.143 118.143 120.435 -2.292 RESID 48 (L): HA 4.248 4.248 4.837 -0.589 RESID 48 (L): H 8.123 8.123 8.191 -0.068 N HA C CA CB H RESID 3 (K): -1.742 0.055 ----- ----- ----- -0.184 RESID 4 (K): 4.853 -0.249 ----- ----- ----- 0.671 RESID 5 (C): -1.792 0.905 ----- ----- ----- -0.674 RESID 6 (I): -0.386 0.383 ----- ----- ----- 1.294 RESID 7 (A): 13.991 0.088 ----- ----- ----- 1.233 RESID 8 (K): -0.763 0.034 ----- ----- ----- -0.921 RESID 9 (D): 15.438 -0.154 ----- ----- ----- 0.665 RESID 10 (Y): 0.492 -0.425 ----- ----- ----- 0.285 RESID 11 (G): -3.062 ----- ----- ----- ----- -0.185 RESID 12 (R): 2.211 -0.041 ----- ----- ----- -0.143 RESID 13 (C): -2.012 0.172 ----- ----- ----- -0.493 RESID 14 (K): -2.845 -0.201 ----- ----- ----- 0.436 RESID 15 (W): 1.133 0.093 ----- ----- ----- -0.073 RESID 16 (G): 2.565 ----- ----- ----- ----- 0.355 RESID 17 (G): -2.704 ----- ----- ----- ----- -0.644 RESID 18 (T): 6.398 -0.429 ----- ----- ----- 0.413 RESID 19 (P): ----- 0.211 ----- ----- ----- ----- RESID 20 (C): 0.995 0.650 ----- ----- ----- 0.908 RESID 21 (C): -3.666 0.622 ----- ----- ----- -0.055 RESID 22 (R): -4.603 0.102 ----- ----- ----- 0.063 RESID 23 (G): -5.540 ----- ----- ----- ----- 0.272 RESID 24 (R): -1.088 -0.448 ----- ----- ----- -0.900 RESID 25 (G): -0.024 ----- ----- ----- ----- 1.315 RESID 26 (C): -0.746 -0.096 ----- ----- ----- 0.580 RESID 27 (I): 0.992 0.113 ----- ----- ----- 0.903 RESID 28 (C): 1.641 -0.079 ----- ----- ----- 0.515 RESID 29 (S): 1.658 0.137 ----- ----- ----- 0.400 RESID 30 (I): -1.558 0.268 ----- ----- ----- 0.136 RESID 31 (M): 3.229 -0.126 ----- ----- ----- -0.080 RESID 32 (G): -1.194 ----- ----- ----- ----- -0.067 RESID 33 (T): -2.914 0.234 ----- ----- ----- -0.232 RESID 34 (N): -4.428 -0.321 ----- ----- ----- 0.206 RESID 35 (C): -0.891 0.378 ----- ----- ----- 0.264 RESID 36 (E): -3.322 0.298 ----- ----- ----- -0.011 RESID 37 (C): -5.162 0.825 ----- ----- ----- -0.287 RESID 38 (K): -0.470 0.194 ----- ----- ----- 0.255 RESID 39 (P): ----- -0.056 ----- ----- ----- ----- RESID 40 (R): 6.022 -0.201 ----- ----- ----- -0.403 RESID 41 (L): -1.754 -0.429 ----- ----- ----- 0.224 RESID 42 (I): 14.453 0.386 ----- ----- ----- 0.786 RESID 43 (M): -8.352 -0.476 ----- ----- ----- 0.137 RESID 44 (E): -5.914 0.294 ----- ----- ----- -0.276 RESID 45 (G): 5.022 ----- ----- ----- ----- 0.403 RESID 46 (L): -2.424 -0.279 ----- ----- ----- -0.098 RESID 47 (G): -1.979 ----- ----- ----- ----- -0.464 RESID 48 (L): -2.292 -0.589 ----- ----- ----- -0.068 DATA CS_STAT_INFO N RMS: 4.943 ppm Count: 45 Average Difference: -0.206 +/- 4.994 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 55 Average Difference: -0.020 +/- 0.354 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: 0.548 ppm Count: 45 Average Difference: -0.151 +/- 0.532 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 122.525 0.519 RESID 2 (K): HA 3.971 3.971 4.336 -0.365 RESID 2 (K): H 8.401 8.401 8.180 0.221 RESID 3 (K): N 118.874 118.874 122.149 -3.275 RESID 3 (K): HA 4.332 4.332 4.425 -0.093 RESID 3 (K): H 8.269 8.269 8.408 -0.139 RESID 4 (K): N 124.043 124.043 125.582 -1.539 RESID 4 (K): HA 4.349 4.349 4.254 0.095 RESID 4 (K): H 8.395 8.395 8.404 -0.009 RESID 5 (C): N 115.251 115.251 116.009 -0.758 RESID 5 (C): HA 5.047 5.047 4.210 0.837 RESID 5 (C): H 7.921 7.921 7.963 -0.042 RESID 6 (I): N 120.706 120.706 116.932 3.774 RESID 6 (I): HA 4.763 4.763 4.994 -0.231 RESID 6 (I): H 9.211 9.211 8.568 0.643 RESID 7 (A): N 136.854 136.854 122.235 14.619 RESID 7 (A): HA 3.977 3.977 4.481 -0.504 RESID 7 (A): H 8.798 8.798 8.266 0.532 RESID 8 (K): N 118.663 118.663 119.441 -0.778 RESID 8 (K): HA 4.102 4.102 4.070 0.032 RESID 8 (K): H 7.300 7.300 8.017 -0.717 RESID 9 (D): N 133.072 133.072 116.659 16.413 RESID 9 (D): HA 3.974 3.974 4.169 -0.195 RESID 9 (D): H 9.197 9.197 7.847 1.350 RESID 10 (Y): N 120.909 120.909 119.725 1.184 RESID 10 (Y): HA 4.036 4.036 4.026 0.010 RESID 10 (Y): H 8.557 8.557 7.646 0.911 RESID 11 (G): N 104.832 104.832 106.706 -1.874 RESID 11 (G): H 7.958 7.958 8.166 -0.208 RESID 12 (R): N 122.926 122.926 124.253 -1.327 RESID 12 (R): HA 4.555 4.555 4.522 0.033 RESID 12 (R): H 8.266 8.266 8.390 -0.124 RESID 13 (C): N 119.507 119.507 123.189 -3.682 RESID 13 (C): HA 5.019 5.019 4.927 0.092 RESID 13 (C): H 7.692 7.692 8.396 -0.704 RESID 14 (K): N 119.666 119.666 122.155 -2.489 RESID 14 (K): HA 4.577 4.577 4.150 0.427 RESID 14 (K): H 9.093 9.093 8.049 1.044 RESID 15 (W): N 129.454 129.454 124.159 5.295 RESID 15 (W): HA 4.474 4.474 4.428 0.046 RESID 15 (W): H 9.088 9.088 8.101 0.987 RESID 16 (G): N 115.369 115.369 103.633 11.736 RESID 16 (G): H 8.745 8.745 7.686 1.059 RESID 17 (G): N 108.088 108.088 109.893 -1.805 RESID 17 (G): H 7.809 7.809 8.087 -0.278 RESID 18 (T): N 121.094 121.094 114.639 6.455 RESID 18 (T): HA 4.330 4.330 4.554 -0.224 RESID 18 (T): H 8.187 8.187 7.901 0.286 RESID 19 (P): HA 4.512 4.512 4.416 0.096 RESID 20 (C): N 119.243 119.243 113.830 5.413 RESID 20 (C): HA 4.760 4.760 4.139 0.621 RESID 20 (C): H 8.910 8.910 8.254 0.656 RESID 21 (C): N 119.815 119.815 118.717 1.098 RESID 21 (C): HA 4.649 4.649 4.010 0.639 RESID 21 (C): H 8.559 8.559 8.373 0.186 RESID 22 (R): N 117.375 117.375 122.590 -5.215 RESID 22 (R): HA 4.344 4.344 4.238 0.106 RESID 22 (R): H 7.922 7.922 7.960 -0.038 RESID 23 (G): N 107.052 107.052 112.130 -5.078 RESID 23 (G): H 8.566 8.566 8.488 0.078 RESID 24 (R): N 118.904 118.904 119.793 -0.889 RESID 24 (R): HA 3.917 3.917 4.255 -0.338 RESID 24 (R): H 7.386 7.386 8.355 -0.969 RESID 25 (G): N 110.468 110.468 110.338 0.130 RESID 25 (G): H 9.232 9.232 8.110 1.122 RESID 26 (C): N 122.353 122.353 121.452 0.901 RESID 26 (C): HA 4.879 4.879 4.630 0.249 RESID 26 (C): H 8.462 8.462 8.161 0.301 RESID 27 (I): N 130.221 130.221 122.758 7.463 RESID 27 (I): HA 4.560 4.560 4.818 -0.258 RESID 27 (I): H 8.866 8.866 8.469 0.397 RESID 28 (C): N 127.575 127.575 123.791 3.784 RESID 28 (C): HA 4.990 4.990 5.125 -0.135 RESID 28 (C): H 8.991 8.991 8.680 0.311 RESID 29 (S): N 116.957 116.957 115.316 1.641 RESID 29 (S): HA 4.604 4.604 4.518 0.086 RESID 29 (S): H 8.818 8.818 8.418 0.400 RESID 30 (I): N 120.076 120.076 121.534 -1.458 RESID 30 (I): HA 4.129 4.129 3.912 0.217 RESID 30 (I): H 8.649 8.649 8.473 0.176 RESID 31 (M): N 121.623 121.623 117.656 3.967 RESID 31 (M): HA 4.488 4.488 4.501 -0.013 RESID 31 (M): H 8.074 8.074 8.142 -0.068 RESID 32 (G): N 107.202 107.202 107.928 -0.726 RESID 32 (G): H 8.233 8.233 7.714 0.519 RESID 33 (T): N 109.666 109.666 111.564 -1.898 RESID 33 (T): HA 4.618 4.618 4.369 0.249 RESID 33 (T): H 7.514 7.514 7.841 -0.327 RESID 34 (N): N 118.499 118.499 122.777 -4.278 RESID 34 (N): HA 4.471 4.471 4.705 -0.234 RESID 34 (N): H 8.750 8.750 8.455 0.295 RESID 35 (C): N 119.713 119.713 121.245 -1.532 RESID 35 (C): HA 5.085 5.085 4.566 0.519 RESID 35 (C): H 8.374 8.374 7.989 0.385 RESID 36 (E): N 122.063 122.063 125.061 -2.998 RESID 36 (E): HA 5.088 5.088 5.080 0.008 RESID 36 (E): H 8.712 8.712 8.724 -0.012 RESID 37 (C): N 120.788 120.788 121.125 -0.337 RESID 37 (C): HA 5.218 5.218 4.763 0.455 RESID 37 (C): H 8.939 8.939 9.067 -0.128 RESID 38 (K): N 127.824 127.824 126.021 1.803 RESID 38 (K): HA 5.217 5.217 4.792 0.425 RESID 38 (K): H 8.089 8.089 8.061 0.028 RESID 39 (P): HA 4.586 4.586 4.490 0.096 RESID 40 (R): N 124.448 124.448 118.802 5.646 RESID 40 (R): HA 3.902 3.902 4.115 -0.213 RESID 40 (R): H 8.052 8.052 8.406 -0.354 RESID 41 (L): N 118.966 118.966 121.280 -2.314 RESID 41 (L): HA 3.826 3.826 4.742 -0.916 RESID 41 (L): H 8.705 8.705 8.017 0.688 RESID 42 (I): N 133.826 133.826 123.222 10.604 RESID 42 (I): HA 4.338 4.338 3.973 0.365 RESID 42 (I): H 8.224 8.224 8.257 -0.033 RESID 43 (M): N 117.955 117.955 125.439 -7.484 RESID 43 (M): HA 4.055 4.055 4.620 -0.565 RESID 43 (M): H 8.223 8.223 8.214 0.009 RESID 44 (E): N 116.395 116.395 123.385 -6.990 RESID 44 (E): HA 4.323 4.323 4.407 -0.084 RESID 44 (E): H 8.601 8.601 9.084 -0.483 RESID 45 (G): N 110.336 110.336 106.887 3.449 RESID 45 (G): H 8.189 8.189 8.118 0.071 RESID 46 (L): N 116.745 116.745 120.888 -4.143 RESID 46 (L): HA 4.362 4.362 4.712 -0.350 RESID 46 (L): H 7.731 7.731 8.218 -0.487 RESID 47 (G): N 104.013 104.013 109.071 -5.058 RESID 47 (G): H 7.696 7.696 8.187 -0.491 RESID 48 (L): N 118.143 118.143 119.162 -1.019 RESID 48 (L): HA 4.248 4.248 4.876 -0.628 RESID 48 (L): H 8.123 8.123 8.195 -0.072 N HA C CA CB H RESID 3 (K): -3.275 -0.093 ----- ----- ----- -0.139 RESID 4 (K): -1.539 0.095 ----- ----- ----- -0.009 RESID 5 (C): -0.758 0.837 ----- ----- ----- -0.042 RESID 6 (I): 3.774 -0.231 ----- ----- ----- 0.643 RESID 7 (A): 14.619 -0.504 ----- ----- ----- 0.532 RESID 8 (K): -0.778 0.032 ----- ----- ----- -0.717 RESID 9 (D): 16.413 -0.195 ----- ----- ----- 1.350 RESID 10 (Y): 1.184 0.010 ----- ----- ----- 0.911 RESID 11 (G): -1.874 ----- ----- ----- ----- -0.208 RESID 12 (R): -1.327 0.033 ----- ----- ----- -0.124 RESID 13 (C): -3.682 0.092 ----- ----- ----- -0.704 RESID 14 (K): -2.489 0.427 ----- ----- ----- 1.044 RESID 15 (W): 5.295 0.046 ----- ----- ----- 0.987 RESID 16 (G): 11.736 ----- ----- ----- ----- 1.059 RESID 17 (G): -1.805 ----- ----- ----- ----- -0.278 RESID 18 (T): 6.455 -0.224 ----- ----- ----- 0.286 RESID 19 (P): ----- 0.096 ----- ----- ----- ----- RESID 20 (C): 5.413 0.621 ----- ----- ----- 0.656 RESID 21 (C): 1.098 0.639 ----- ----- ----- 0.186 RESID 22 (R): -5.215 0.106 ----- ----- ----- -0.038 RESID 23 (G): -5.078 ----- ----- ----- ----- 0.078 RESID 24 (R): -0.889 -0.338 ----- ----- ----- -0.969 RESID 25 (G): 0.130 ----- ----- ----- ----- 1.122 RESID 26 (C): 0.901 0.249 ----- ----- ----- 0.301 RESID 27 (I): 7.463 -0.258 ----- ----- ----- 0.397 RESID 28 (C): 3.784 -0.135 ----- ----- ----- 0.311 RESID 29 (S): 1.641 0.086 ----- ----- ----- 0.400 RESID 30 (I): -1.458 0.217 ----- ----- ----- 0.176 RESID 31 (M): 3.967 -0.013 ----- ----- ----- -0.068 RESID 32 (G): -0.726 ----- ----- ----- ----- 0.519 RESID 33 (T): -1.898 0.249 ----- ----- ----- -0.327 RESID 34 (N): -4.278 -0.234 ----- ----- ----- 0.295 RESID 35 (C): -1.532 0.519 ----- ----- ----- 0.385 RESID 36 (E): -2.998 0.008 ----- ----- ----- -0.012 RESID 37 (C): -0.337 0.455 ----- ----- ----- -0.128 RESID 38 (K): 1.803 0.425 ----- ----- ----- 0.028 RESID 39 (P): ----- 0.096 ----- ----- ----- ----- RESID 40 (R): 5.646 -0.213 ----- ----- ----- -0.354 RESID 41 (L): -2.314 -0.916 ----- ----- ----- 0.688 RESID 42 (I): 10.604 0.365 ----- ----- ----- -0.033 RESID 43 (M): -7.484 -0.565 ----- ----- ----- 0.009 RESID 44 (E): -6.990 -0.084 ----- ----- ----- -0.483 RESID 45 (G): 3.449 ----- ----- ----- ----- 0.071 RESID 46 (L): -4.143 -0.350 ----- ----- ----- -0.487 RESID 47 (G): -5.058 ----- ----- ----- ----- -0.491 RESID 48 (L): -1.019 -0.628 ----- ----- ----- -0.072 DATA CS_STAT_INFO N RMS: 5.317 ppm Count: 45 Average Difference: -0.821 +/- 5.312 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 55 Average Difference: 0.005 +/- 0.354 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: 0.537 ppm Count: 45 Average Difference: -0.155 +/- 0.520 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 121.735 1.309 RESID 2 (K): HA 3.971 3.971 4.490 -0.519 RESID 2 (K): H 8.401 8.401 7.911 0.490 RESID 3 (K): N 118.874 118.874 121.259 -2.385 RESID 3 (K): HA 4.332 4.332 4.208 0.124 RESID 3 (K): H 8.269 8.269 8.325 -0.056 RESID 4 (K): N 124.043 124.043 122.324 1.719 RESID 4 (K): HA 4.349 4.349 4.122 0.227 RESID 4 (K): H 8.395 8.395 8.483 -0.088 RESID 5 (C): N 115.251 115.251 113.949 1.302 RESID 5 (C): HA 5.047 5.047 4.071 0.976 RESID 5 (C): H 7.921 7.921 8.077 -0.156 RESID 6 (I): N 120.706 120.706 116.235 4.471 RESID 6 (I): HA 4.763 4.763 4.421 0.342 RESID 6 (I): H 9.211 9.211 7.659 1.552 RESID 7 (A): N 136.854 136.854 122.181 14.673 RESID 7 (A): HA 3.977 3.977 3.801 0.176 RESID 7 (A): H 8.798 8.798 8.608 0.190 RESID 8 (K): N 118.663 118.663 120.862 -2.199 RESID 8 (K): HA 4.102 4.102 4.121 -0.019 RESID 8 (K): H 7.300 7.300 8.009 -0.709 RESID 9 (D): N 133.072 133.072 116.748 16.324 RESID 9 (D): HA 3.974 3.974 4.563 -0.589 RESID 9 (D): H 9.197 9.197 8.022 1.175 RESID 10 (Y): N 120.909 120.909 119.091 1.818 RESID 10 (Y): HA 4.036 4.036 4.046 -0.010 RESID 10 (Y): H 8.557 8.557 8.142 0.415 RESID 11 (G): N 104.832 104.832 107.799 -2.967 RESID 11 (G): H 7.958 7.958 8.150 -0.192 RESID 12 (R): N 122.926 122.926 123.516 -0.590 RESID 12 (R): HA 4.555 4.555 4.729 -0.174 RESID 12 (R): H 8.266 8.266 8.387 -0.121 RESID 13 (C): N 119.507 119.507 124.099 -4.592 RESID 13 (C): HA 5.019 5.019 5.351 -0.332 RESID 13 (C): H 7.692 7.692 8.369 -0.677 RESID 14 (K): N 119.666 119.666 119.588 0.078 RESID 14 (K): HA 4.577 4.577 4.651 -0.074 RESID 14 (K): H 9.093 9.093 8.232 0.861 RESID 15 (W): N 129.454 129.454 125.735 3.719 RESID 15 (W): HA 4.474 4.474 4.425 0.049 RESID 15 (W): H 9.088 9.088 9.083 0.005 RESID 16 (G): N 115.369 115.369 103.968 11.401 RESID 16 (G): H 8.745 8.745 7.798 0.947 RESID 17 (G): N 108.088 108.088 109.119 -1.031 RESID 17 (G): H 7.809 7.809 7.862 -0.053 RESID 18 (T): N 121.094 121.094 115.914 5.180 RESID 18 (T): HA 4.330 4.330 4.192 0.138 RESID 18 (T): H 8.187 8.187 8.166 0.021 RESID 19 (P): HA 4.512 4.512 4.316 0.196 RESID 20 (C): N 119.243 119.243 117.344 1.899 RESID 20 (C): HA 4.760 4.760 4.514 0.246 RESID 20 (C): H 8.910 8.910 8.111 0.799 RESID 21 (C): N 119.815 119.815 123.434 -3.619 RESID 21 (C): HA 4.649 4.649 4.103 0.546 RESID 21 (C): H 8.559 8.559 8.565 -0.006 RESID 22 (R): N 117.375 117.375 122.169 -4.794 RESID 22 (R): HA 4.344 4.344 4.036 0.308 RESID 22 (R): H 7.922 7.922 8.024 -0.102 RESID 23 (G): N 107.052 107.052 111.540 -4.488 RESID 23 (G): H 8.566 8.566 8.352 0.214 RESID 24 (R): N 118.904 118.904 119.800 -0.896 RESID 24 (R): HA 3.917 3.917 4.211 -0.294 RESID 24 (R): H 7.386 7.386 8.183 -0.797 RESID 25 (G): N 110.468 110.468 110.572 -0.104 RESID 25 (G): H 9.232 9.232 7.907 1.325 RESID 26 (C): N 122.353 122.353 124.089 -1.736 RESID 26 (C): HA 4.879 4.879 4.612 0.267 RESID 26 (C): H 8.462 8.462 8.385 0.077 RESID 27 (I): N 130.221 130.221 125.362 4.859 RESID 27 (I): HA 4.560 4.560 4.385 0.175 RESID 27 (I): H 8.866 8.866 8.064 0.802 RESID 28 (C): N 127.575 127.575 126.420 1.155 RESID 28 (C): HA 4.990 4.990 4.993 -0.003 RESID 28 (C): H 8.991 8.991 8.555 0.436 RESID 29 (S): N 116.957 116.957 115.733 1.224 RESID 29 (S): HA 4.604 4.604 4.667 -0.063 RESID 29 (S): H 8.818 8.818 8.421 0.397 RESID 30 (I): N 120.076 120.076 122.418 -2.342 RESID 30 (I): HA 4.129 4.129 3.901 0.228 RESID 30 (I): H 8.649 8.649 8.528 0.121 RESID 31 (M): N 121.623 121.623 117.912 3.711 RESID 31 (M): HA 4.488 4.488 4.666 -0.178 RESID 31 (M): H 8.074 8.074 8.183 -0.109 RESID 32 (G): N 107.202 107.202 108.111 -0.909 RESID 32 (G): H 8.233 8.233 8.156 0.077 RESID 33 (T): N 109.666 109.666 112.985 -3.319 RESID 33 (T): HA 4.618 4.618 4.414 0.204 RESID 33 (T): H 7.514 7.514 8.085 -0.571 RESID 34 (N): N 118.499 118.499 122.236 -3.737 RESID 34 (N): HA 4.471 4.471 4.770 -0.299 RESID 34 (N): H 8.750 8.750 8.542 0.208 RESID 35 (C): N 119.713 119.713 121.136 -1.423 RESID 35 (C): HA 5.085 5.085 4.727 0.358 RESID 35 (C): H 8.374 8.374 7.754 0.620 RESID 36 (E): N 122.063 122.063 125.987 -3.924 RESID 36 (E): HA 5.088 5.088 5.139 -0.051 RESID 36 (E): H 8.712 8.712 8.981 -0.269 RESID 37 (C): N 120.788 120.788 122.098 -1.310 RESID 37 (C): HA 5.218 5.218 4.758 0.460 RESID 37 (C): H 8.939 8.939 8.970 -0.031 RESID 38 (K): N 127.824 127.824 123.270 4.554 RESID 38 (K): HA 5.217 5.217 4.903 0.314 RESID 38 (K): H 8.089 8.089 7.776 0.313 RESID 39 (P): HA 4.586 4.586 4.525 0.061 RESID 40 (R): N 124.448 124.448 116.975 7.473 RESID 40 (R): HA 3.902 3.902 4.528 -0.626 RESID 40 (R): H 8.052 8.052 8.242 -0.190 RESID 41 (L): N 118.966 118.966 126.974 -8.008 RESID 41 (L): HA 3.826 3.826 4.827 -1.001 RESID 41 (L): H 8.705 8.705 8.549 0.156 RESID 42 (I): N 133.826 133.826 122.221 11.605 RESID 42 (I): HA 4.338 4.338 4.582 -0.244 RESID 42 (I): H 8.224 8.224 8.270 -0.046 RESID 43 (M): N 117.955 117.955 119.807 -1.852 RESID 43 (M): HA 4.055 4.055 4.762 -0.707 RESID 43 (M): H 8.223 8.223 8.142 0.081 RESID 44 (E): N 116.395 116.395 121.546 -5.151 RESID 44 (E): HA 4.323 4.323 4.202 0.121 RESID 44 (E): H 8.601 8.601 8.875 -0.274 RESID 45 (G): N 110.336 110.336 106.166 4.170 RESID 45 (G): H 8.189 8.189 8.066 0.123 RESID 46 (L): N 116.745 116.745 121.776 -5.031 RESID 46 (L): HA 4.362 4.362 4.591 -0.229 RESID 46 (L): H 7.731 7.731 8.357 -0.626 RESID 47 (G): N 104.013 104.013 103.304 0.709 RESID 47 (G): H 7.696 7.696 8.439 -0.743 RESID 48 (L): N 118.143 118.143 118.819 -0.676 RESID 48 (L): HA 4.248 4.248 4.960 -0.712 RESID 48 (L): H 8.123 8.123 8.118 0.005 N HA C CA CB H RESID 3 (K): -2.385 0.124 ----- ----- ----- -0.056 RESID 4 (K): 1.719 0.227 ----- ----- ----- -0.088 RESID 5 (C): 1.302 0.976 ----- ----- ----- -0.156 RESID 6 (I): 4.471 0.342 ----- ----- ----- 1.552 RESID 7 (A): 14.673 0.176 ----- ----- ----- 0.190 RESID 8 (K): -2.199 -0.019 ----- ----- ----- -0.709 RESID 9 (D): 16.324 -0.589 ----- ----- ----- 1.175 RESID 10 (Y): 1.818 -0.010 ----- ----- ----- 0.415 RESID 11 (G): -2.967 ----- ----- ----- ----- -0.192 RESID 12 (R): -0.590 -0.174 ----- ----- ----- -0.121 RESID 13 (C): -4.592 -0.332 ----- ----- ----- -0.677 RESID 14 (K): 0.078 -0.074 ----- ----- ----- 0.861 RESID 15 (W): 3.719 0.049 ----- ----- ----- 0.005 RESID 16 (G): 11.401 ----- ----- ----- ----- 0.947 RESID 17 (G): -1.031 ----- ----- ----- ----- -0.053 RESID 18 (T): 5.180 0.138 ----- ----- ----- 0.021 RESID 19 (P): ----- 0.196 ----- ----- ----- ----- RESID 20 (C): 1.899 0.246 ----- ----- ----- 0.799 RESID 21 (C): -3.619 0.546 ----- ----- ----- -0.006 RESID 22 (R): -4.794 0.308 ----- ----- ----- -0.102 RESID 23 (G): -4.488 ----- ----- ----- ----- 0.214 RESID 24 (R): -0.896 -0.294 ----- ----- ----- -0.797 RESID 25 (G): -0.104 ----- ----- ----- ----- 1.325 RESID 26 (C): -1.736 0.267 ----- ----- ----- 0.077 RESID 27 (I): 4.859 0.175 ----- ----- ----- 0.802 RESID 28 (C): 1.155 -0.003 ----- ----- ----- 0.436 RESID 29 (S): 1.224 -0.063 ----- ----- ----- 0.397 RESID 30 (I): -2.342 0.228 ----- ----- ----- 0.121 RESID 31 (M): 3.711 -0.178 ----- ----- ----- -0.109 RESID 32 (G): -0.909 ----- ----- ----- ----- 0.077 RESID 33 (T): -3.319 0.204 ----- ----- ----- -0.571 RESID 34 (N): -3.737 -0.299 ----- ----- ----- 0.208 RESID 35 (C): -1.423 0.358 ----- ----- ----- 0.620 RESID 36 (E): -3.924 -0.051 ----- ----- ----- -0.269 RESID 37 (C): -1.310 0.460 ----- ----- ----- -0.031 RESID 38 (K): 4.554 0.314 ----- ----- ----- 0.313 RESID 39 (P): ----- 0.061 ----- ----- ----- ----- RESID 40 (R): 7.473 -0.626 ----- ----- ----- -0.190 RESID 41 (L): -8.008 -1.001 ----- ----- ----- 0.156 RESID 42 (I): 11.605 -0.244 ----- ----- ----- -0.046 RESID 43 (M): -1.852 -0.707 ----- ----- ----- 0.081 RESID 44 (E): -5.151 0.121 ----- ----- ----- -0.274 RESID 45 (G): 4.170 ----- ----- ----- ----- 0.123 RESID 46 (L): -5.031 -0.229 ----- ----- ----- -0.626 RESID 47 (G): 0.709 ----- ----- ----- ----- -0.743 RESID 48 (L): -0.676 -0.712 ----- ----- ----- 0.005 DATA CS_STAT_INFO N RMS: 5.222 ppm Count: 45 Average Difference: -0.806 +/- 5.218 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 55 Average Difference: 0.042 +/- 0.377 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: 0.539 ppm Count: 45 Average Difference: -0.124 +/- 0.530 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 119.983 3.061 RESID 2 (K): HA 3.971 3.971 4.037 -0.066 RESID 2 (K): H 8.401 8.401 8.173 0.228 RESID 3 (K): N 118.874 118.874 117.213 1.661 RESID 3 (K): HA 4.332 4.332 4.280 0.052 RESID 3 (K): H 8.269 8.269 8.241 0.028 RESID 4 (K): N 124.043 124.043 119.819 4.224 RESID 4 (K): HA 4.349 4.349 4.318 0.031 RESID 4 (K): H 8.395 8.395 7.777 0.618 RESID 5 (C): N 115.251 115.251 116.080 -0.829 RESID 5 (C): HA 5.047 5.047 4.339 0.708 RESID 5 (C): H 7.921 7.921 7.440 0.481 RESID 6 (I): N 120.706 120.706 118.859 1.847 RESID 6 (I): HA 4.763 4.763 3.940 0.823 RESID 6 (I): H 9.211 9.211 7.853 1.358 RESID 7 (A): N 136.854 136.854 124.518 12.336 RESID 7 (A): HA 3.977 3.977 3.945 0.032 RESID 7 (A): H 8.798 8.798 8.532 0.266 RESID 8 (K): N 118.663 118.663 114.839 3.824 RESID 8 (K): HA 4.102 4.102 4.300 -0.198 RESID 8 (K): H 7.300 7.300 8.124 -0.824 RESID 9 (D): N 133.072 133.072 118.832 14.240 RESID 9 (D): HA 3.974 3.974 4.468 -0.494 RESID 9 (D): H 9.197 9.197 8.099 1.098 RESID 10 (Y): N 120.909 120.909 118.757 2.152 RESID 10 (Y): HA 4.036 4.036 4.507 -0.471 RESID 10 (Y): H 8.557 8.557 8.143 0.414 RESID 11 (G): N 104.832 104.832 108.033 -3.201 RESID 11 (G): H 7.958 7.958 8.209 -0.251 RESID 12 (R): N 122.926 122.926 121.901 1.025 RESID 12 (R): HA 4.555 4.555 4.659 -0.104 RESID 12 (R): H 8.266 8.266 8.303 -0.037 RESID 13 (C): N 119.507 119.507 120.068 -0.561 RESID 13 (C): HA 5.019 5.019 4.710 0.309 RESID 13 (C): H 7.692 7.692 8.093 -0.401 RESID 14 (K): N 119.666 119.666 121.537 -1.871 RESID 14 (K): HA 4.577 4.577 4.669 -0.092 RESID 14 (K): H 9.093 9.093 8.555 0.538 RESID 15 (W): N 129.454 129.454 126.187 3.267 RESID 15 (W): HA 4.474 4.474 4.362 0.112 RESID 15 (W): H 9.088 9.088 8.503 0.585 RESID 16 (G): N 115.369 115.369 104.419 10.950 RESID 16 (G): H 8.745 8.745 8.585 0.160 RESID 17 (G): N 108.088 108.088 109.003 -0.915 RESID 17 (G): H 7.809 7.809 7.878 -0.069 RESID 18 (T): N 121.094 121.094 114.114 6.980 RESID 18 (T): HA 4.330 4.330 4.565 -0.235 RESID 18 (T): H 8.187 8.187 8.063 0.124 RESID 19 (P): HA 4.512 4.512 4.464 0.048 RESID 20 (C): N 119.243 119.243 117.435 1.808 RESID 20 (C): HA 4.760 4.760 4.623 0.137 RESID 20 (C): H 8.910 8.910 8.428 0.482 RESID 21 (C): N 119.815 119.815 124.627 -4.812 RESID 21 (C): HA 4.649 4.649 4.170 0.479 RESID 21 (C): H 8.559 8.559 8.681 -0.122 RESID 22 (R): N 117.375 117.375 119.589 -2.214 RESID 22 (R): HA 4.344 4.344 4.287 0.057 RESID 22 (R): H 7.922 7.922 8.222 -0.300 RESID 23 (G): N 107.052 107.052 105.007 2.045 RESID 23 (G): H 8.566 8.566 6.959 1.607 RESID 24 (R): N 118.904 118.904 117.742 1.162 RESID 24 (R): HA 3.917 3.917 4.542 -0.625 RESID 24 (R): H 7.386 7.386 8.247 -0.861 RESID 25 (G): N 110.468 110.468 112.056 -1.588 RESID 25 (G): H 9.232 9.232 8.247 0.985 RESID 26 (C): N 122.353 122.353 122.311 0.042 RESID 26 (C): HA 4.879 4.879 5.016 -0.137 RESID 26 (C): H 8.462 8.462 8.108 0.354 RESID 27 (I): N 130.221 130.221 125.275 4.946 RESID 27 (I): HA 4.560 4.560 4.584 -0.024 RESID 27 (I): H 8.866 8.866 8.354 0.512 RESID 28 (C): N 127.575 127.575 123.693 3.882 RESID 28 (C): HA 4.990 4.990 5.108 -0.118 RESID 28 (C): H 8.991 8.991 8.245 0.746 RESID 29 (S): N 116.957 116.957 115.577 1.380 RESID 29 (S): HA 4.604 4.604 4.449 0.155 RESID 29 (S): H 8.818 8.818 8.140 0.678 RESID 30 (I): N 120.076 120.076 121.131 -1.055 RESID 30 (I): HA 4.129 4.129 3.822 0.307 RESID 30 (I): H 8.649 8.649 8.538 0.111 RESID 31 (M): N 121.623 121.623 117.061 4.562 RESID 31 (M): HA 4.488 4.488 4.463 0.025 RESID 31 (M): H 8.074 8.074 8.200 -0.126 RESID 32 (G): N 107.202 107.202 107.823 -0.621 RESID 32 (G): H 8.233 8.233 7.738 0.495 RESID 33 (T): N 109.666 109.666 112.723 -3.057 RESID 33 (T): HA 4.618 4.618 4.338 0.280 RESID 33 (T): H 7.514 7.514 7.900 -0.386 RESID 34 (N): N 118.499 118.499 122.452 -3.953 RESID 34 (N): HA 4.471 4.471 4.843 -0.372 RESID 34 (N): H 8.750 8.750 8.317 0.433 RESID 35 (C): N 119.713 119.713 120.470 -0.757 RESID 35 (C): HA 5.085 5.085 4.637 0.448 RESID 35 (C): H 8.374 8.374 7.810 0.564 RESID 36 (E): N 122.063 122.063 125.441 -3.378 RESID 36 (E): HA 5.088 5.088 4.605 0.483 RESID 36 (E): H 8.712 8.712 9.256 -0.544 RESID 37 (C): N 120.788 120.788 127.037 -6.249 RESID 37 (C): HA 5.218 5.218 4.550 0.668 RESID 37 (C): H 8.939 8.939 9.159 -0.220 RESID 38 (K): N 127.824 127.824 128.485 -0.661 RESID 38 (K): HA 5.217 5.217 5.021 0.196 RESID 38 (K): H 8.089 8.089 7.714 0.375 RESID 39 (P): HA 4.586 4.586 4.659 -0.073 RESID 40 (R): N 124.448 124.448 119.027 5.421 RESID 40 (R): HA 3.902 3.902 4.175 -0.273 RESID 40 (R): H 8.052 8.052 8.385 -0.333 RESID 41 (L): N 118.966 118.966 122.234 -3.268 RESID 41 (L): HA 3.826 3.826 4.461 -0.635 RESID 41 (L): H 8.705 8.705 8.340 0.365 RESID 42 (I): N 133.826 133.826 121.055 12.771 RESID 42 (I): HA 4.338 4.338 4.133 0.205 RESID 42 (I): H 8.224 8.224 8.232 -0.008 RESID 43 (M): N 117.955 117.955 126.662 -8.707 RESID 43 (M): HA 4.055 4.055 4.455 -0.400 RESID 43 (M): H 8.223 8.223 8.416 -0.193 RESID 44 (E): N 116.395 116.395 123.882 -7.487 RESID 44 (E): HA 4.323 4.323 4.355 -0.032 RESID 44 (E): H 8.601 8.601 8.651 -0.050 RESID 45 (G): N 110.336 110.336 110.166 0.170 RESID 45 (G): H 8.189 8.189 8.397 -0.208 RESID 46 (L): N 116.745 116.745 120.176 -3.431 RESID 46 (L): HA 4.362 4.362 4.533 -0.171 RESID 46 (L): H 7.731 7.731 7.901 -0.170 RESID 47 (G): N 104.013 104.013 105.895 -1.882 RESID 47 (G): H 7.696 7.696 8.153 -0.457 RESID 48 (L): N 118.143 118.143 119.979 -1.836 RESID 48 (L): HA 4.248 4.248 4.893 -0.645 RESID 48 (L): H 8.123 8.123 8.183 -0.060 N HA C CA CB H RESID 3 (K): 1.661 0.052 ----- ----- ----- 0.028 RESID 4 (K): 4.224 0.031 ----- ----- ----- 0.618 RESID 5 (C): -0.829 0.708 ----- ----- ----- 0.481 RESID 6 (I): 1.847 0.823 ----- ----- ----- 1.358 RESID 7 (A): 12.336 0.032 ----- ----- ----- 0.266 RESID 8 (K): 3.824 -0.198 ----- ----- ----- -0.824 RESID 9 (D): 14.240 -0.494 ----- ----- ----- 1.098 RESID 10 (Y): 2.152 -0.471 ----- ----- ----- 0.414 RESID 11 (G): -3.201 ----- ----- ----- ----- -0.251 RESID 12 (R): 1.025 -0.104 ----- ----- ----- -0.037 RESID 13 (C): -0.561 0.309 ----- ----- ----- -0.401 RESID 14 (K): -1.871 -0.092 ----- ----- ----- 0.538 RESID 15 (W): 3.267 0.112 ----- ----- ----- 0.585 RESID 16 (G): 10.950 ----- ----- ----- ----- 0.160 RESID 17 (G): -0.915 ----- ----- ----- ----- -0.069 RESID 18 (T): 6.980 -0.235 ----- ----- ----- 0.124 RESID 19 (P): ----- 0.048 ----- ----- ----- ----- RESID 20 (C): 1.808 0.137 ----- ----- ----- 0.482 RESID 21 (C): -4.812 0.479 ----- ----- ----- -0.122 RESID 22 (R): -2.214 0.057 ----- ----- ----- -0.300 RESID 23 (G): 2.045 ----- ----- ----- ----- 1.607 RESID 24 (R): 1.162 -0.625 ----- ----- ----- -0.861 RESID 25 (G): -1.588 ----- ----- ----- ----- 0.985 RESID 26 (C): 0.042 -0.137 ----- ----- ----- 0.354 RESID 27 (I): 4.946 -0.024 ----- ----- ----- 0.512 RESID 28 (C): 3.882 -0.118 ----- ----- ----- 0.746 RESID 29 (S): 1.380 0.155 ----- ----- ----- 0.678 RESID 30 (I): -1.055 0.307 ----- ----- ----- 0.111 RESID 31 (M): 4.562 0.025 ----- ----- ----- -0.126 RESID 32 (G): -0.621 ----- ----- ----- ----- 0.495 RESID 33 (T): -3.057 0.280 ----- ----- ----- -0.386 RESID 34 (N): -3.953 -0.372 ----- ----- ----- 0.433 RESID 35 (C): -0.757 0.448 ----- ----- ----- 0.564 RESID 36 (E): -3.378 0.483 ----- ----- ----- -0.544 RESID 37 (C): -6.249 0.668 ----- ----- ----- -0.220 RESID 38 (K): -0.661 0.196 ----- ----- ----- 0.375 RESID 39 (P): ----- -0.073 ----- ----- ----- ----- RESID 40 (R): 5.421 -0.273 ----- ----- ----- -0.333 RESID 41 (L): -3.268 -0.635 ----- ----- ----- 0.365 RESID 42 (I): 12.771 0.205 ----- ----- ----- -0.008 RESID 43 (M): -8.707 -0.400 ----- ----- ----- -0.193 RESID 44 (E): -7.487 -0.032 ----- ----- ----- -0.050 RESID 45 (G): 0.170 ----- ----- ----- ----- -0.208 RESID 46 (L): -3.431 -0.171 ----- ----- ----- -0.170 RESID 47 (G): -1.882 ----- ----- ----- ----- -0.457 RESID 48 (L): -1.836 -0.645 ----- ----- ----- -0.060 DATA CS_STAT_INFO N RMS: 5.026 ppm Count: 45 Average Difference: -0.921 +/- 4.997 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 55 Average Difference: 0.036 +/- 0.369 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: 0.549 ppm Count: 45 Average Difference: -0.178 +/- 0.525 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 117.507 5.537 RESID 2 (K): HA 3.971 3.971 3.936 0.035 RESID 2 (K): H 8.401 8.401 8.297 0.104 RESID 3 (K): N 118.874 118.874 117.027 1.847 RESID 3 (K): HA 4.332 4.332 4.269 0.063 RESID 3 (K): H 8.269 8.269 8.111 0.158 RESID 4 (K): N 124.043 124.043 118.683 5.360 RESID 4 (K): HA 4.349 4.349 4.267 0.082 RESID 4 (K): H 8.395 8.395 8.085 0.310 RESID 5 (C): N 115.251 115.251 115.467 -0.216 RESID 5 (C): HA 5.047 5.047 4.276 0.771 RESID 5 (C): H 7.921 7.921 8.127 -0.206 RESID 6 (I): N 120.706 120.706 118.110 2.596 RESID 6 (I): HA 4.763 4.763 3.897 0.866 RESID 6 (I): H 9.211 9.211 8.005 1.206 RESID 7 (A): N 136.854 136.854 119.034 17.820 RESID 7 (A): HA 3.977 3.977 3.888 0.089 RESID 7 (A): H 8.798 8.798 8.334 0.464 RESID 8 (K): N 118.663 118.663 120.707 -2.044 RESID 8 (K): HA 4.102 4.102 4.179 -0.077 RESID 8 (K): H 7.300 7.300 8.161 -0.861 RESID 9 (D): N 133.072 133.072 115.836 17.236 RESID 9 (D): HA 3.974 3.974 4.290 -0.316 RESID 9 (D): H 9.197 9.197 8.200 0.997 RESID 10 (Y): N 120.909 120.909 123.255 -2.346 RESID 10 (Y): HA 4.036 4.036 4.519 -0.483 RESID 10 (Y): H 8.557 8.557 8.099 0.458 RESID 11 (G): N 104.832 104.832 112.125 -7.293 RESID 11 (G): H 7.958 7.958 7.982 -0.024 RESID 12 (R): N 122.926 122.926 123.079 -0.153 RESID 12 (R): HA 4.555 4.555 4.938 -0.383 RESID 12 (R): H 8.266 8.266 8.358 -0.092 RESID 13 (C): N 119.507 119.507 123.092 -3.585 RESID 13 (C): HA 5.019 5.019 4.625 0.394 RESID 13 (C): H 7.692 7.692 8.291 -0.599 RESID 14 (K): N 119.666 119.666 125.342 -5.676 RESID 14 (K): HA 4.577 4.577 4.018 0.559 RESID 14 (K): H 9.093 9.093 8.202 0.891 RESID 15 (W): N 129.454 129.454 124.139 5.315 RESID 15 (W): HA 4.474 4.474 4.576 -0.102 RESID 15 (W): H 9.088 9.088 7.404 1.684 RESID 16 (G): N 115.369 115.369 105.398 9.971 RESID 16 (G): H 8.745 8.745 8.070 0.675 RESID 17 (G): N 108.088 108.088 109.444 -1.356 RESID 17 (G): H 7.809 7.809 7.862 -0.053 RESID 18 (T): N 121.094 121.094 114.760 6.334 RESID 18 (T): HA 4.330 4.330 4.631 -0.301 RESID 18 (T): H 8.187 8.187 7.943 0.244 RESID 19 (P): HA 4.512 4.512 4.544 -0.032 RESID 20 (C): N 119.243 119.243 119.084 0.159 RESID 20 (C): HA 4.760 4.760 4.681 0.079 RESID 20 (C): H 8.910 8.910 8.499 0.411 RESID 21 (C): N 119.815 119.815 124.878 -5.063 RESID 21 (C): HA 4.649 4.649 4.230 0.419 RESID 21 (C): H 8.559 8.559 8.761 -0.202 RESID 22 (R): N 117.375 117.375 120.706 -3.331 RESID 22 (R): HA 4.344 4.344 4.359 -0.015 RESID 22 (R): H 7.922 7.922 8.339 -0.417 RESID 23 (G): N 107.052 107.052 111.010 -3.958 RESID 23 (G): H 8.566 8.566 8.506 0.060 RESID 24 (R): N 118.904 118.904 119.869 -0.965 RESID 24 (R): HA 3.917 3.917 4.429 -0.512 RESID 24 (R): H 7.386 7.386 8.377 -0.991 RESID 25 (G): N 110.468 110.468 111.137 -0.669 RESID 25 (G): H 9.232 9.232 7.985 1.247 RESID 26 (C): N 122.353 122.353 122.479 -0.126 RESID 26 (C): HA 4.879 4.879 5.042 -0.163 RESID 26 (C): H 8.462 8.462 8.162 0.300 RESID 27 (I): N 130.221 130.221 126.312 3.909 RESID 27 (I): HA 4.560 4.560 4.723 -0.163 RESID 27 (I): H 8.866 8.866 8.684 0.182 RESID 28 (C): N 127.575 127.575 125.882 1.693 RESID 28 (C): HA 4.990 4.990 5.118 -0.128 RESID 28 (C): H 8.991 8.991 8.642 0.349 RESID 29 (S): N 116.957 116.957 116.122 0.835 RESID 29 (S): HA 4.604 4.604 4.614 -0.010 RESID 29 (S): H 8.818 8.818 8.347 0.471 RESID 30 (I): N 120.076 120.076 122.249 -2.173 RESID 30 (I): HA 4.129 4.129 3.830 0.299 RESID 30 (I): H 8.649 8.649 8.479 0.170 RESID 31 (M): N 121.623 121.623 118.160 3.463 RESID 31 (M): HA 4.488 4.488 4.632 -0.144 RESID 31 (M): H 8.074 8.074 8.103 -0.029 RESID 32 (G): N 107.202 107.202 108.019 -0.817 RESID 32 (G): H 8.233 8.233 8.261 -0.028 RESID 33 (T): N 109.666 109.666 113.012 -3.346 RESID 33 (T): HA 4.618 4.618 4.353 0.265 RESID 33 (T): H 7.514 7.514 7.946 -0.432 RESID 34 (N): N 118.499 118.499 121.131 -2.632 RESID 34 (N): HA 4.471 4.471 4.841 -0.370 RESID 34 (N): H 8.750 8.750 8.276 0.474 RESID 35 (C): N 119.713 119.713 120.229 -0.516 RESID 35 (C): HA 5.085 5.085 4.744 0.341 RESID 35 (C): H 8.374 8.374 8.019 0.355 RESID 36 (E): N 122.063 122.063 123.005 -0.942 RESID 36 (E): HA 5.088 5.088 4.980 0.108 RESID 36 (E): H 8.712 8.712 8.426 0.286 RESID 37 (C): N 120.788 120.788 121.848 -1.060 RESID 37 (C): HA 5.218 5.218 4.803 0.415 RESID 37 (C): H 8.939 8.939 8.483 0.456 RESID 38 (K): N 127.824 127.824 126.736 1.088 RESID 38 (K): HA 5.217 5.217 4.605 0.612 RESID 38 (K): H 8.089 8.089 7.699 0.390 RESID 39 (P): HA 4.586 4.586 4.024 0.562 RESID 40 (R): N 124.448 124.448 116.997 7.451 RESID 40 (R): HA 3.902 3.902 4.663 -0.761 RESID 40 (R): H 8.052 8.052 8.161 -0.109 RESID 41 (L): N 118.966 118.966 121.460 -2.494 RESID 41 (L): HA 3.826 3.826 4.356 -0.530 RESID 41 (L): H 8.705 8.705 8.075 0.630 RESID 42 (I): N 133.826 133.826 119.203 14.623 RESID 42 (I): HA 4.338 4.338 3.961 0.377 RESID 42 (I): H 8.224 8.224 8.132 0.092 RESID 43 (M): N 117.955 117.955 113.882 4.073 RESID 43 (M): HA 4.055 4.055 4.784 -0.729 RESID 43 (M): H 8.223 8.223 8.096 0.127 RESID 44 (E): N 116.395 116.395 121.912 -5.517 RESID 44 (E): HA 4.323 4.323 4.264 0.059 RESID 44 (E): H 8.601 8.601 8.794 -0.193 RESID 45 (G): N 110.336 110.336 106.931 3.405 RESID 45 (G): H 8.189 8.189 7.591 0.598 RESID 46 (L): N 116.745 116.745 121.374 -4.629 RESID 46 (L): HA 4.362 4.362 4.110 0.252 RESID 46 (L): H 7.731 7.731 7.811 -0.080 RESID 47 (G): N 104.013 104.013 105.429 -1.416 RESID 47 (G): H 7.696 7.696 7.853 -0.157 RESID 48 (L): N 118.143 118.143 120.188 -2.045 RESID 48 (L): HA 4.248 4.248 4.497 -0.249 RESID 48 (L): H 8.123 8.123 7.873 0.250 N HA C CA CB H RESID 3 (K): 1.847 0.063 ----- ----- ----- 0.158 RESID 4 (K): 5.360 0.082 ----- ----- ----- 0.310 RESID 5 (C): -0.216 0.771 ----- ----- ----- -0.206 RESID 6 (I): 2.596 0.866 ----- ----- ----- 1.206 RESID 7 (A): 17.820 0.089 ----- ----- ----- 0.464 RESID 8 (K): -2.044 -0.077 ----- ----- ----- -0.861 RESID 9 (D): 17.236 -0.316 ----- ----- ----- 0.997 RESID 10 (Y): -2.346 -0.483 ----- ----- ----- 0.458 RESID 11 (G): -7.293 ----- ----- ----- ----- -0.024 RESID 12 (R): -0.153 -0.383 ----- ----- ----- -0.092 RESID 13 (C): -3.585 0.394 ----- ----- ----- -0.599 RESID 14 (K): -5.676 0.559 ----- ----- ----- 0.891 RESID 15 (W): 5.315 -0.102 ----- ----- ----- 1.684 RESID 16 (G): 9.971 ----- ----- ----- ----- 0.675 RESID 17 (G): -1.356 ----- ----- ----- ----- -0.053 RESID 18 (T): 6.334 -0.301 ----- ----- ----- 0.244 RESID 19 (P): ----- -0.032 ----- ----- ----- ----- RESID 20 (C): 0.159 0.079 ----- ----- ----- 0.411 RESID 21 (C): -5.063 0.419 ----- ----- ----- -0.202 RESID 22 (R): -3.331 -0.015 ----- ----- ----- -0.417 RESID 23 (G): -3.958 ----- ----- ----- ----- 0.060 RESID 24 (R): -0.965 -0.512 ----- ----- ----- -0.991 RESID 25 (G): -0.669 ----- ----- ----- ----- 1.247 RESID 26 (C): -0.126 -0.163 ----- ----- ----- 0.300 RESID 27 (I): 3.909 -0.163 ----- ----- ----- 0.182 RESID 28 (C): 1.693 -0.128 ----- ----- ----- 0.349 RESID 29 (S): 0.835 -0.010 ----- ----- ----- 0.471 RESID 30 (I): -2.173 0.299 ----- ----- ----- 0.170 RESID 31 (M): 3.463 -0.144 ----- ----- ----- -0.029 RESID 32 (G): -0.817 ----- ----- ----- ----- -0.028 RESID 33 (T): -3.346 0.265 ----- ----- ----- -0.432 RESID 34 (N): -2.632 -0.370 ----- ----- ----- 0.474 RESID 35 (C): -0.516 0.341 ----- ----- ----- 0.355 RESID 36 (E): -0.942 0.108 ----- ----- ----- 0.286 RESID 37 (C): -1.060 0.415 ----- ----- ----- 0.456 RESID 38 (K): 1.088 0.612 ----- ----- ----- 0.390 RESID 39 (P): ----- 0.562 ----- ----- ----- ----- RESID 40 (R): 7.451 -0.761 ----- ----- ----- -0.109 RESID 41 (L): -2.494 -0.530 ----- ----- ----- 0.630 RESID 42 (I): 14.623 0.377 ----- ----- ----- 0.092 RESID 43 (M): 4.073 -0.729 ----- ----- ----- 0.127 RESID 44 (E): -5.517 0.059 ----- ----- ----- -0.193 RESID 45 (G): 3.405 ----- ----- ----- ----- 0.598 RESID 46 (L): -4.629 0.252 ----- ----- ----- -0.080 RESID 47 (G): -1.416 ----- ----- ----- ----- -0.157 RESID 48 (L): -2.045 -0.249 ----- ----- ----- 0.250 DATA CS_STAT_INFO N RMS: 5.647 ppm Count: 45 Average Difference: -1.074 +/- 5.607 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 55 Average Difference: -0.006 +/- 0.383 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: 0.550 ppm Count: 45 Average Difference: -0.213 +/- 0.513 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 120.746 2.298 RESID 2 (K): HA 3.971 3.971 4.594 -0.623 RESID 2 (K): H 8.401 8.401 8.854 -0.453 RESID 3 (K): N 118.874 118.874 121.604 -2.730 RESID 3 (K): HA 4.332 4.332 3.904 0.428 RESID 3 (K): H 8.269 8.269 8.392 -0.123 RESID 4 (K): N 124.043 124.043 119.917 4.126 RESID 4 (K): HA 4.349 4.349 4.448 -0.099 RESID 4 (K): H 8.395 8.395 8.590 -0.195 RESID 5 (C): N 115.251 115.251 119.088 -3.837 RESID 5 (C): HA 5.047 5.047 4.222 0.825 RESID 5 (C): H 7.921 7.921 8.425 -0.504 RESID 6 (I): N 120.706 120.706 113.117 7.589 RESID 6 (I): HA 4.763 4.763 4.383 0.380 RESID 6 (I): H 9.211 9.211 7.645 1.566 RESID 7 (A): N 136.854 136.854 120.245 16.609 RESID 7 (A): HA 3.977 3.977 4.619 -0.642 RESID 7 (A): H 8.798 8.798 8.273 0.525 RESID 8 (K): N 118.663 118.663 118.471 0.192 RESID 8 (K): HA 4.102 4.102 4.140 -0.038 RESID 8 (K): H 7.300 7.300 8.022 -0.722 RESID 9 (D): N 133.072 133.072 117.944 15.128 RESID 9 (D): HA 3.974 3.974 4.101 -0.127 RESID 9 (D): H 9.197 9.197 8.066 1.131 RESID 10 (Y): N 120.909 120.909 119.217 1.692 RESID 10 (Y): HA 4.036 4.036 3.860 0.176 RESID 10 (Y): H 8.557 8.557 7.981 0.576 RESID 11 (G): N 104.832 104.832 107.130 -2.298 RESID 11 (G): H 7.958 7.958 8.129 -0.171 RESID 12 (R): N 122.926 122.926 122.996 -0.070 RESID 12 (R): HA 4.555 4.555 4.355 0.200 RESID 12 (R): H 8.266 8.266 8.274 -0.008 RESID 13 (C): N 119.507 119.507 123.647 -4.140 RESID 13 (C): HA 5.019 5.019 5.005 0.014 RESID 13 (C): H 7.692 7.692 7.977 -0.285 RESID 14 (K): N 119.666 119.666 125.302 -5.636 RESID 14 (K): HA 4.577 4.577 4.647 -0.070 RESID 14 (K): H 9.093 9.093 8.497 0.596 RESID 15 (W): N 129.454 129.454 126.507 2.947 RESID 15 (W): HA 4.474 4.474 4.269 0.205 RESID 15 (W): H 9.088 9.088 8.667 0.421 RESID 16 (G): N 115.369 115.369 111.725 3.644 RESID 16 (G): H 8.745 8.745 8.921 -0.176 RESID 17 (G): N 108.088 108.088 111.881 -3.793 RESID 17 (G): H 7.809 7.809 8.550 -0.741 RESID 18 (T): N 121.094 121.094 116.909 4.185 RESID 18 (T): HA 4.330 4.330 4.644 -0.314 RESID 18 (T): H 8.187 8.187 7.619 0.568 RESID 19 (P): HA 4.512 4.512 3.985 0.527 RESID 20 (C): N 119.243 119.243 116.067 3.176 RESID 20 (C): HA 4.760 4.760 4.363 0.397 RESID 20 (C): H 8.910 8.910 8.107 0.803 RESID 21 (C): N 119.815 119.815 119.777 0.038 RESID 21 (C): HA 4.649 4.649 4.084 0.565 RESID 21 (C): H 8.559 8.559 8.462 0.097 RESID 22 (R): N 117.375 117.375 119.967 -2.592 RESID 22 (R): HA 4.344 4.344 4.139 0.205 RESID 22 (R): H 7.922 7.922 7.751 0.171 RESID 23 (G): N 107.052 107.052 111.591 -4.539 RESID 23 (G): H 8.566 8.566 8.327 0.239 RESID 24 (R): N 118.904 118.904 119.340 -0.436 RESID 24 (R): HA 3.917 3.917 4.305 -0.388 RESID 24 (R): H 7.386 7.386 8.079 -0.693 RESID 25 (G): N 110.468 110.468 109.897 0.571 RESID 25 (G): H 9.232 9.232 8.201 1.031 RESID 26 (C): N 122.353 122.353 122.025 0.328 RESID 26 (C): HA 4.879 4.879 5.114 -0.235 RESID 26 (C): H 8.462 8.462 7.930 0.532 RESID 27 (I): N 130.221 130.221 128.800 1.421 RESID 27 (I): HA 4.560 4.560 4.658 -0.098 RESID 27 (I): H 8.866 8.866 8.528 0.338 RESID 28 (C): N 127.575 127.575 124.036 3.539 RESID 28 (C): HA 4.990 4.990 5.261 -0.271 RESID 28 (C): H 8.991 8.991 8.328 0.663 RESID 29 (S): N 116.957 116.957 116.022 0.935 RESID 29 (S): HA 4.604 4.604 4.611 -0.007 RESID 29 (S): H 8.818 8.818 8.497 0.321 RESID 30 (I): N 120.076 120.076 123.894 -3.818 RESID 30 (I): HA 4.129 4.129 3.872 0.257 RESID 30 (I): H 8.649 8.649 8.724 -0.075 RESID 31 (M): N 121.623 121.623 115.261 6.362 RESID 31 (M): HA 4.488 4.488 4.519 -0.031 RESID 31 (M): H 8.074 8.074 8.011 0.063 RESID 32 (G): N 107.202 107.202 107.874 -0.672 RESID 32 (G): H 8.233 8.233 8.076 0.157 RESID 33 (T): N 109.666 109.666 113.400 -3.734 RESID 33 (T): HA 4.618 4.618 4.326 0.292 RESID 33 (T): H 7.514 7.514 7.807 -0.293 RESID 34 (N): N 118.499 118.499 122.753 -4.254 RESID 34 (N): HA 4.471 4.471 4.850 -0.379 RESID 34 (N): H 8.750 8.750 8.508 0.242 RESID 35 (C): N 119.713 119.713 120.789 -1.076 RESID 35 (C): HA 5.085 5.085 5.125 -0.040 RESID 35 (C): H 8.374 8.374 7.868 0.506 RESID 36 (E): N 122.063 122.063 123.705 -1.642 RESID 36 (E): HA 5.088 5.088 4.886 0.202 RESID 36 (E): H 8.712 8.712 8.506 0.206 RESID 37 (C): N 120.788 120.788 121.330 -0.542 RESID 37 (C): HA 5.218 5.218 4.663 0.555 RESID 37 (C): H 8.939 8.939 9.071 -0.132 RESID 38 (K): N 127.824 127.824 128.608 -0.784 RESID 38 (K): HA 5.217 5.217 4.881 0.336 RESID 38 (K): H 8.089 8.089 8.022 0.067 RESID 39 (P): HA 4.586 4.586 4.538 0.048 RESID 40 (R): N 124.448 124.448 118.638 5.810 RESID 40 (R): HA 3.902 3.902 4.264 -0.362 RESID 40 (R): H 8.052 8.052 8.360 -0.308 RESID 41 (L): N 118.966 118.966 119.847 -0.881 RESID 41 (L): HA 3.826 3.826 4.291 -0.465 RESID 41 (L): H 8.705 8.705 8.193 0.512 RESID 42 (I): N 133.826 133.826 113.566 20.260 RESID 42 (I): HA 4.338 4.338 4.376 -0.038 RESID 42 (I): H 8.224 8.224 7.423 0.801 RESID 43 (M): N 117.955 117.955 120.750 -2.795 RESID 43 (M): HA 4.055 4.055 4.569 -0.514 RESID 43 (M): H 8.223 8.223 8.347 -0.124 RESID 44 (E): N 116.395 116.395 123.337 -6.942 RESID 44 (E): HA 4.323 4.323 4.370 -0.047 RESID 44 (E): H 8.601 8.601 8.853 -0.252 RESID 45 (G): N 110.336 110.336 114.065 -3.729 RESID 45 (G): H 8.189 8.189 8.886 -0.697 RESID 46 (L): N 116.745 116.745 119.911 -3.166 RESID 46 (L): HA 4.362 4.362 4.031 0.331 RESID 46 (L): H 7.731 7.731 7.542 0.189 RESID 47 (G): N 104.013 104.013 111.246 -7.233 RESID 47 (G): H 7.696 7.696 8.405 -0.709 RESID 48 (L): N 118.143 118.143 116.843 1.300 RESID 48 (L): HA 4.248 4.248 4.667 -0.419 RESID 48 (L): H 8.123 8.123 7.600 0.523 N HA C CA CB H RESID 3 (K): -2.730 0.428 ----- ----- ----- -0.123 RESID 4 (K): 4.126 -0.099 ----- ----- ----- -0.195 RESID 5 (C): -3.837 0.825 ----- ----- ----- -0.504 RESID 6 (I): 7.589 0.380 ----- ----- ----- 1.566 RESID 7 (A): 16.609 -0.642 ----- ----- ----- 0.525 RESID 8 (K): 0.192 -0.038 ----- ----- ----- -0.722 RESID 9 (D): 15.128 -0.127 ----- ----- ----- 1.131 RESID 10 (Y): 1.692 0.176 ----- ----- ----- 0.576 RESID 11 (G): -2.298 ----- ----- ----- ----- -0.171 RESID 12 (R): -0.070 0.200 ----- ----- ----- -0.008 RESID 13 (C): -4.140 0.014 ----- ----- ----- -0.285 RESID 14 (K): -5.636 -0.070 ----- ----- ----- 0.596 RESID 15 (W): 2.947 0.205 ----- ----- ----- 0.421 RESID 16 (G): 3.644 ----- ----- ----- ----- -0.176 RESID 17 (G): -3.793 ----- ----- ----- ----- -0.741 RESID 18 (T): 4.185 -0.314 ----- ----- ----- 0.568 RESID 19 (P): ----- 0.527 ----- ----- ----- ----- RESID 20 (C): 3.176 0.397 ----- ----- ----- 0.803 RESID 21 (C): 0.038 0.565 ----- ----- ----- 0.097 RESID 22 (R): -2.592 0.205 ----- ----- ----- 0.171 RESID 23 (G): -4.539 ----- ----- ----- ----- 0.239 RESID 24 (R): -0.436 -0.388 ----- ----- ----- -0.693 RESID 25 (G): 0.571 ----- ----- ----- ----- 1.031 RESID 26 (C): 0.328 -0.235 ----- ----- ----- 0.532 RESID 27 (I): 1.421 -0.098 ----- ----- ----- 0.338 RESID 28 (C): 3.539 -0.271 ----- ----- ----- 0.663 RESID 29 (S): 0.935 -0.007 ----- ----- ----- 0.321 RESID 30 (I): -3.818 0.257 ----- ----- ----- -0.075 RESID 31 (M): 6.362 -0.031 ----- ----- ----- 0.063 RESID 32 (G): -0.672 ----- ----- ----- ----- 0.157 RESID 33 (T): -3.734 0.292 ----- ----- ----- -0.293 RESID 34 (N): -4.254 -0.379 ----- ----- ----- 0.242 RESID 35 (C): -1.076 -0.040 ----- ----- ----- 0.506 RESID 36 (E): -1.642 0.202 ----- ----- ----- 0.206 RESID 37 (C): -0.542 0.555 ----- ----- ----- -0.132 RESID 38 (K): -0.784 0.336 ----- ----- ----- 0.067 RESID 39 (P): ----- 0.048 ----- ----- ----- ----- RESID 40 (R): 5.810 -0.362 ----- ----- ----- -0.308 RESID 41 (L): -0.881 -0.465 ----- ----- ----- 0.512 RESID 42 (I): 20.260 -0.038 ----- ----- ----- 0.801 RESID 43 (M): -2.795 -0.514 ----- ----- ----- -0.124 RESID 44 (E): -6.942 -0.047 ----- ----- ----- -0.252 RESID 45 (G): -3.729 ----- ----- ----- ----- -0.697 RESID 46 (L): -3.166 0.331 ----- ----- ----- 0.189 RESID 47 (G): -7.233 ----- ----- ----- ----- -0.709 RESID 48 (L): 1.300 -0.419 ----- ----- ----- 0.523 DATA CS_STAT_INFO N RMS: 5.662 ppm Count: 45 Average Difference: -0.685 +/- 5.684 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 55 Average Difference: -0.032 +/- 0.348 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: 0.538 ppm Count: 45 Average Difference: -0.137 +/- 0.526 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 119.971 3.073 RESID 2 (K): HA 3.971 3.971 4.771 -0.800 RESID 2 (K): H 8.401 8.401 7.600 0.801 RESID 3 (K): N 118.874 118.874 118.126 0.748 RESID 3 (K): HA 4.332 4.332 3.883 0.449 RESID 3 (K): H 8.269 8.269 8.652 -0.383 RESID 4 (K): N 124.043 124.043 119.503 4.540 RESID 4 (K): HA 4.349 4.349 4.346 0.003 RESID 4 (K): H 8.395 8.395 8.555 -0.160 RESID 5 (C): N 115.251 115.251 116.848 -1.597 RESID 5 (C): HA 5.047 5.047 4.116 0.931 RESID 5 (C): H 7.921 7.921 8.537 -0.616 RESID 6 (I): N 120.706 120.706 120.158 0.548 RESID 6 (I): HA 4.763 4.763 4.382 0.381 RESID 6 (I): H 9.211 9.211 8.066 1.145 RESID 7 (A): N 136.854 136.854 123.432 13.422 RESID 7 (A): HA 3.977 3.977 4.042 -0.065 RESID 7 (A): H 8.798 8.798 8.355 0.443 RESID 8 (K): N 118.663 118.663 119.747 -1.084 RESID 8 (K): HA 4.102 4.102 4.011 0.091 RESID 8 (K): H 7.300 7.300 8.349 -1.049 RESID 9 (D): N 133.072 133.072 115.202 17.870 RESID 9 (D): HA 3.974 3.974 4.120 -0.146 RESID 9 (D): H 9.197 9.197 8.525 0.672 RESID 10 (Y): N 120.909 120.909 121.139 -0.230 RESID 10 (Y): HA 4.036 4.036 4.368 -0.332 RESID 10 (Y): H 8.557 8.557 8.471 0.086 RESID 11 (G): N 104.832 104.832 108.647 -3.815 RESID 11 (G): H 7.958 7.958 8.128 -0.170 RESID 12 (R): N 122.926 122.926 123.564 -0.638 RESID 12 (R): HA 4.555 4.555 4.471 0.084 RESID 12 (R): H 8.266 8.266 8.455 -0.189 RESID 13 (C): N 119.507 119.507 121.241 -1.734 RESID 13 (C): HA 5.019 5.019 4.966 0.053 RESID 13 (C): H 7.692 7.692 8.032 -0.340 RESID 14 (K): N 119.666 119.666 119.262 0.404 RESID 14 (K): HA 4.577 4.577 4.581 -0.004 RESID 14 (K): H 9.093 9.093 8.213 0.880 RESID 15 (W): N 129.454 129.454 127.041 2.413 RESID 15 (W): HA 4.474 4.474 4.391 0.083 RESID 15 (W): H 9.088 9.088 9.144 -0.056 RESID 16 (G): N 115.369 115.369 103.108 12.261 RESID 16 (G): H 8.745 8.745 8.333 0.412 RESID 17 (G): N 108.088 108.088 109.072 -0.984 RESID 17 (G): H 7.809 7.809 7.950 -0.141 RESID 18 (T): N 121.094 121.094 115.431 5.663 RESID 18 (T): HA 4.330 4.330 4.797 -0.467 RESID 18 (T): H 8.187 8.187 7.621 0.566 RESID 19 (P): HA 4.512 4.512 4.201 0.311 RESID 20 (C): N 119.243 119.243 117.086 2.157 RESID 20 (C): HA 4.760 4.760 4.035 0.725 RESID 20 (C): H 8.910 8.910 8.038 0.872 RESID 21 (C): N 119.815 119.815 123.417 -3.602 RESID 21 (C): HA 4.649 4.649 4.040 0.609 RESID 21 (C): H 8.559 8.559 8.528 0.031 RESID 22 (R): N 117.375 117.375 119.157 -1.782 RESID 22 (R): HA 4.344 4.344 4.172 0.172 RESID 22 (R): H 7.922 7.922 7.794 0.128 RESID 23 (G): N 107.052 107.052 108.634 -1.582 RESID 23 (G): H 8.566 8.566 8.362 0.204 RESID 24 (R): N 118.904 118.904 118.434 0.470 RESID 24 (R): HA 3.917 3.917 3.909 0.008 RESID 24 (R): H 7.386 7.386 8.019 -0.633 RESID 25 (G): N 110.468 110.468 110.164 0.304 RESID 25 (G): H 9.232 9.232 7.873 1.359 RESID 26 (C): N 122.353 122.353 121.974 0.379 RESID 26 (C): HA 4.879 4.879 4.579 0.300 RESID 26 (C): H 8.462 8.462 7.721 0.741 RESID 27 (I): N 130.221 130.221 128.352 1.869 RESID 27 (I): HA 4.560 4.560 4.634 -0.074 RESID 27 (I): H 8.866 8.866 7.994 0.872 RESID 28 (C): N 127.575 127.575 125.917 1.658 RESID 28 (C): HA 4.990 4.990 5.198 -0.208 RESID 28 (C): H 8.991 8.991 8.568 0.423 RESID 29 (S): N 116.957 116.957 115.632 1.325 RESID 29 (S): HA 4.604 4.604 4.552 0.052 RESID 29 (S): H 8.818 8.818 8.370 0.448 RESID 30 (I): N 120.076 120.076 123.061 -2.985 RESID 30 (I): HA 4.129 4.129 3.850 0.279 RESID 30 (I): H 8.649 8.649 8.697 -0.048 RESID 31 (M): N 121.623 121.623 116.999 4.624 RESID 31 (M): HA 4.488 4.488 4.505 -0.017 RESID 31 (M): H 8.074 8.074 8.147 -0.073 RESID 32 (G): N 107.202 107.202 108.708 -1.506 RESID 32 (G): H 8.233 8.233 7.958 0.275 RESID 33 (T): N 109.666 109.666 111.579 -1.913 RESID 33 (T): HA 4.618 4.618 4.362 0.256 RESID 33 (T): H 7.514 7.514 7.787 -0.273 RESID 34 (N): N 118.499 118.499 123.108 -4.609 RESID 34 (N): HA 4.471 4.471 4.855 -0.384 RESID 34 (N): H 8.750 8.750 8.472 0.278 RESID 35 (C): N 119.713 119.713 120.804 -1.091 RESID 35 (C): HA 5.085 5.085 4.873 0.212 RESID 35 (C): H 8.374 8.374 7.755 0.619 RESID 36 (E): N 122.063 122.063 124.994 -2.931 RESID 36 (E): HA 5.088 5.088 4.746 0.342 RESID 36 (E): H 8.712 8.712 8.805 -0.093 RESID 37 (C): N 120.788 120.788 123.614 -2.826 RESID 37 (C): HA 5.218 5.218 4.417 0.801 RESID 37 (C): H 8.939 8.939 9.122 -0.183 RESID 38 (K): N 127.824 127.824 127.075 0.749 RESID 38 (K): HA 5.217 5.217 5.104 0.113 RESID 38 (K): H 8.089 8.089 7.592 0.497 RESID 39 (P): HA 4.586 4.586 4.468 0.118 RESID 40 (R): N 124.448 124.448 116.451 7.997 RESID 40 (R): HA 3.902 3.902 4.577 -0.675 RESID 40 (R): H 8.052 8.052 7.919 0.133 RESID 41 (L): N 118.966 118.966 122.479 -3.513 RESID 41 (L): HA 3.826 3.826 4.461 -0.635 RESID 41 (L): H 8.705 8.705 8.307 0.398 RESID 42 (I): N 133.826 133.826 119.200 14.626 RESID 42 (I): HA 4.338 4.338 4.123 0.215 RESID 42 (I): H 8.224 8.224 8.332 -0.108 RESID 43 (M): N 117.955 117.955 120.105 -2.150 RESID 43 (M): HA 4.055 4.055 4.212 -0.157 RESID 43 (M): H 8.223 8.223 7.679 0.544 RESID 44 (E): N 116.395 116.395 123.719 -7.324 RESID 44 (E): HA 4.323 4.323 4.249 0.074 RESID 44 (E): H 8.601 8.601 8.467 0.134 RESID 45 (G): N 110.336 110.336 109.366 0.970 RESID 45 (G): H 8.189 8.189 8.229 -0.040 RESID 46 (L): N 116.745 116.745 119.869 -3.124 RESID 46 (L): HA 4.362 4.362 4.546 -0.184 RESID 46 (L): H 7.731 7.731 7.962 -0.231 RESID 47 (G): N 104.013 104.013 105.411 -1.398 RESID 47 (G): H 7.696 7.696 8.119 -0.423 RESID 48 (L): N 118.143 118.143 120.161 -2.018 RESID 48 (L): HA 4.248 4.248 4.910 -0.662 RESID 48 (L): H 8.123 8.123 8.093 0.030 N HA C CA CB H RESID 3 (K): 0.748 0.449 ----- ----- ----- -0.383 RESID 4 (K): 4.540 0.003 ----- ----- ----- -0.160 RESID 5 (C): -1.597 0.931 ----- ----- ----- -0.616 RESID 6 (I): 0.548 0.381 ----- ----- ----- 1.145 RESID 7 (A): 13.422 -0.065 ----- ----- ----- 0.443 RESID 8 (K): -1.084 0.091 ----- ----- ----- -1.049 RESID 9 (D): 17.870 -0.146 ----- ----- ----- 0.672 RESID 10 (Y): -0.230 -0.332 ----- ----- ----- 0.086 RESID 11 (G): -3.815 ----- ----- ----- ----- -0.170 RESID 12 (R): -0.638 0.084 ----- ----- ----- -0.189 RESID 13 (C): -1.734 0.053 ----- ----- ----- -0.340 RESID 14 (K): 0.404 -0.004 ----- ----- ----- 0.880 RESID 15 (W): 2.413 0.083 ----- ----- ----- -0.056 RESID 16 (G): 12.261 ----- ----- ----- ----- 0.412 RESID 17 (G): -0.984 ----- ----- ----- ----- -0.141 RESID 18 (T): 5.663 -0.467 ----- ----- ----- 0.566 RESID 19 (P): ----- 0.311 ----- ----- ----- ----- RESID 20 (C): 2.157 0.725 ----- ----- ----- 0.872 RESID 21 (C): -3.602 0.609 ----- ----- ----- 0.031 RESID 22 (R): -1.782 0.172 ----- ----- ----- 0.128 RESID 23 (G): -1.582 ----- ----- ----- ----- 0.204 RESID 24 (R): 0.470 0.008 ----- ----- ----- -0.633 RESID 25 (G): 0.304 ----- ----- ----- ----- 1.359 RESID 26 (C): 0.379 0.300 ----- ----- ----- 0.741 RESID 27 (I): 1.869 -0.074 ----- ----- ----- 0.872 RESID 28 (C): 1.658 -0.208 ----- ----- ----- 0.423 RESID 29 (S): 1.325 0.052 ----- ----- ----- 0.448 RESID 30 (I): -2.985 0.279 ----- ----- ----- -0.048 RESID 31 (M): 4.624 -0.017 ----- ----- ----- -0.073 RESID 32 (G): -1.506 ----- ----- ----- ----- 0.275 RESID 33 (T): -1.913 0.256 ----- ----- ----- -0.273 RESID 34 (N): -4.609 -0.384 ----- ----- ----- 0.278 RESID 35 (C): -1.091 0.212 ----- ----- ----- 0.619 RESID 36 (E): -2.931 0.342 ----- ----- ----- -0.093 RESID 37 (C): -2.826 0.801 ----- ----- ----- -0.183 RESID 38 (K): 0.749 0.113 ----- ----- ----- 0.497 RESID 39 (P): ----- 0.118 ----- ----- ----- ----- RESID 40 (R): 7.997 -0.675 ----- ----- ----- 0.133 RESID 41 (L): -3.513 -0.635 ----- ----- ----- 0.398 RESID 42 (I): 14.626 0.215 ----- ----- ----- -0.108 RESID 43 (M): -2.150 -0.157 ----- ----- ----- 0.544 RESID 44 (E): -7.324 0.074 ----- ----- ----- 0.134 RESID 45 (G): 0.970 ----- ----- ----- ----- -0.040 RESID 46 (L): -3.124 -0.184 ----- ----- ----- -0.231 RESID 47 (G): -1.398 ----- ----- ----- ----- -0.423 RESID 48 (L): -2.018 -0.662 ----- ----- ----- 0.030 DATA CS_STAT_INFO N RMS: 5.195 ppm Count: 45 Average Difference: -0.970 +/- 5.161 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 55 Average Difference: -0.009 +/- 0.378 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: 0.519 ppm Count: 45 Average Difference: -0.173 +/- 0.495 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 120.466 2.578 RESID 2 (K): HA 3.971 3.971 4.526 -0.555 RESID 2 (K): H 8.401 8.401 7.891 0.510 RESID 3 (K): N 118.874 118.874 121.230 -2.356 RESID 3 (K): HA 4.332 4.332 4.303 0.029 RESID 3 (K): H 8.269 8.269 7.960 0.309 RESID 4 (K): N 124.043 124.043 118.191 5.852 RESID 4 (K): HA 4.349 4.349 4.489 -0.140 RESID 4 (K): H 8.395 8.395 8.664 -0.269 RESID 5 (C): N 115.251 115.251 118.317 -3.066 RESID 5 (C): HA 5.047 5.047 4.459 0.588 RESID 5 (C): H 7.921 7.921 8.351 -0.430 RESID 6 (I): N 120.706 120.706 117.252 3.454 RESID 6 (I): HA 4.763 4.763 4.392 0.371 RESID 6 (I): H 9.211 9.211 8.078 1.133 RESID 7 (A): N 136.854 136.854 122.286 14.568 RESID 7 (A): HA 3.977 3.977 3.764 0.213 RESID 7 (A): H 8.798 8.798 7.672 1.126 RESID 8 (K): N 118.663 118.663 121.622 -2.959 RESID 8 (K): HA 4.102 4.102 4.139 -0.037 RESID 8 (K): H 7.300 7.300 8.482 -1.182 RESID 9 (D): N 133.072 133.072 118.130 14.942 RESID 9 (D): HA 3.974 3.974 4.576 -0.602 RESID 9 (D): H 9.197 9.197 8.323 0.874 RESID 10 (Y): N 120.909 120.909 120.949 -0.040 RESID 10 (Y): HA 4.036 4.036 3.995 0.041 RESID 10 (Y): H 8.557 8.557 7.890 0.667 RESID 11 (G): N 104.832 104.832 107.353 -2.521 RESID 11 (G): H 7.958 7.958 8.382 -0.424 RESID 12 (R): N 122.926 122.926 123.186 -0.260 RESID 12 (R): HA 4.555 4.555 5.236 -0.681 RESID 12 (R): H 8.266 8.266 8.282 -0.016 RESID 13 (C): N 119.507 119.507 116.937 2.570 RESID 13 (C): HA 5.019 5.019 5.116 -0.097 RESID 13 (C): H 7.692 7.692 8.321 -0.629 RESID 14 (K): N 119.666 119.666 121.370 -1.704 RESID 14 (K): HA 4.577 4.577 4.149 0.428 RESID 14 (K): H 9.093 9.093 8.008 1.085 RESID 15 (W): N 129.454 129.454 126.136 3.318 RESID 15 (W): HA 4.474 4.474 4.390 0.084 RESID 15 (W): H 9.088 9.088 7.862 1.226 RESID 16 (G): N 115.369 115.369 108.014 7.355 RESID 16 (G): H 8.745 8.745 8.464 0.281 RESID 17 (G): N 108.088 108.088 108.840 -0.752 RESID 17 (G): H 7.809 7.809 7.871 -0.062 RESID 18 (T): N 121.094 121.094 115.494 5.600 RESID 18 (T): HA 4.330 4.330 4.776 -0.446 RESID 18 (T): H 8.187 8.187 7.482 0.705 RESID 19 (P): HA 4.512 4.512 4.449 0.063 RESID 20 (C): N 119.243 119.243 115.511 3.732 RESID 20 (C): HA 4.760 4.760 4.104 0.656 RESID 20 (C): H 8.910 8.910 8.202 0.708 RESID 21 (C): N 119.815 119.815 123.586 -3.771 RESID 21 (C): HA 4.649 4.649 4.218 0.431 RESID 21 (C): H 8.559 8.559 8.629 -0.070 RESID 22 (R): N 117.375 117.375 120.378 -3.003 RESID 22 (R): HA 4.344 4.344 4.127 0.217 RESID 22 (R): H 7.922 7.922 8.428 -0.506 RESID 23 (G): N 107.052 107.052 112.227 -5.175 RESID 23 (G): H 8.566 8.566 8.143 0.423 RESID 24 (R): N 118.904 118.904 122.120 -3.216 RESID 24 (R): HA 3.917 3.917 4.266 -0.349 RESID 24 (R): H 7.386 7.386 8.257 -0.871 RESID 25 (G): N 110.468 110.468 108.096 2.372 RESID 25 (G): H 9.232 9.232 8.068 1.164 RESID 26 (C): N 122.353 122.353 123.862 -1.509 RESID 26 (C): HA 4.879 4.879 5.469 -0.590 RESID 26 (C): H 8.462 8.462 8.817 -0.355 RESID 27 (I): N 130.221 130.221 128.994 1.227 RESID 27 (I): HA 4.560 4.560 5.022 -0.462 RESID 27 (I): H 8.866 8.866 8.625 0.241 RESID 28 (C): N 127.575 127.575 123.267 4.308 RESID 28 (C): HA 4.990 4.990 5.214 -0.224 RESID 28 (C): H 8.991 8.991 8.617 0.374 RESID 29 (S): N 116.957 116.957 116.244 0.713 RESID 29 (S): HA 4.604 4.604 4.620 -0.016 RESID 29 (S): H 8.818 8.818 8.433 0.385 RESID 30 (I): N 120.076 120.076 123.766 -3.690 RESID 30 (I): HA 4.129 4.129 3.930 0.199 RESID 30 (I): H 8.649 8.649 8.753 -0.104 RESID 31 (M): N 121.623 121.623 118.283 3.340 RESID 31 (M): HA 4.488 4.488 4.434 0.054 RESID 31 (M): H 8.074 8.074 7.598 0.476 RESID 32 (G): N 107.202 107.202 107.608 -0.406 RESID 32 (G): H 8.233 8.233 7.777 0.456 RESID 33 (T): N 109.666 109.666 112.289 -2.623 RESID 33 (T): HA 4.618 4.618 4.286 0.332 RESID 33 (T): H 7.514 7.514 7.772 -0.258 RESID 34 (N): N 118.499 118.499 122.148 -3.649 RESID 34 (N): HA 4.471 4.471 4.760 -0.289 RESID 34 (N): H 8.750 8.750 8.433 0.317 RESID 35 (C): N 119.713 119.713 120.252 -0.539 RESID 35 (C): HA 5.085 5.085 4.722 0.363 RESID 35 (C): H 8.374 8.374 7.703 0.671 RESID 36 (E): N 122.063 122.063 124.531 -2.468 RESID 36 (E): HA 5.088 5.088 4.917 0.171 RESID 36 (E): H 8.712 8.712 8.588 0.124 RESID 37 (C): N 120.788 120.788 124.413 -3.625 RESID 37 (C): HA 5.218 5.218 4.739 0.479 RESID 37 (C): H 8.939 8.939 9.077 -0.138 RESID 38 (K): N 127.824 127.824 128.530 -0.706 RESID 38 (K): HA 5.217 5.217 5.073 0.144 RESID 38 (K): H 8.089 8.089 7.856 0.233 RESID 39 (P): HA 4.586 4.586 4.629 -0.043 RESID 40 (R): N 124.448 124.448 117.009 7.439 RESID 40 (R): HA 3.902 3.902 4.422 -0.520 RESID 40 (R): H 8.052 8.052 8.159 -0.107 RESID 41 (L): N 118.966 118.966 119.054 -0.088 RESID 41 (L): HA 3.826 3.826 4.027 -0.201 RESID 41 (L): H 8.705 8.705 7.924 0.781 RESID 42 (I): N 133.826 133.826 119.705 14.121 RESID 42 (I): HA 4.338 4.338 4.205 0.133 RESID 42 (I): H 8.224 8.224 7.988 0.236 RESID 43 (M): N 117.955 117.955 118.514 -0.559 RESID 43 (M): HA 4.055 4.055 4.038 0.017 RESID 43 (M): H 8.223 8.223 8.380 -0.157 RESID 44 (E): N 116.395 116.395 119.944 -3.549 RESID 44 (E): HA 4.323 4.323 4.007 0.316 RESID 44 (E): H 8.601 8.601 8.286 0.315 RESID 45 (G): N 110.336 110.336 105.674 4.662 RESID 45 (G): H 8.189 8.189 8.909 -0.720 RESID 46 (L): N 116.745 116.745 120.794 -4.049 RESID 46 (L): HA 4.362 4.362 4.613 -0.251 RESID 46 (L): H 7.731 7.731 7.440 0.291 RESID 47 (G): N 104.013 104.013 107.557 -3.544 RESID 47 (G): H 7.696 7.696 8.540 -0.844 RESID 48 (L): N 118.143 118.143 121.503 -3.360 RESID 48 (L): HA 4.248 4.248 4.578 -0.330 RESID 48 (L): H 8.123 8.123 8.333 -0.210 N HA C CA CB H RESID 3 (K): -2.356 0.029 ----- ----- ----- 0.309 RESID 4 (K): 5.852 -0.140 ----- ----- ----- -0.269 RESID 5 (C): -3.066 0.588 ----- ----- ----- -0.430 RESID 6 (I): 3.454 0.371 ----- ----- ----- 1.133 RESID 7 (A): 14.568 0.213 ----- ----- ----- 1.126 RESID 8 (K): -2.959 -0.037 ----- ----- ----- -1.182 RESID 9 (D): 14.942 -0.602 ----- ----- ----- 0.874 RESID 10 (Y): -0.040 0.041 ----- ----- ----- 0.667 RESID 11 (G): -2.521 ----- ----- ----- ----- -0.424 RESID 12 (R): -0.260 -0.681 ----- ----- ----- -0.016 RESID 13 (C): 2.570 -0.097 ----- ----- ----- -0.629 RESID 14 (K): -1.704 0.428 ----- ----- ----- 1.085 RESID 15 (W): 3.318 0.084 ----- ----- ----- 1.226 RESID 16 (G): 7.355 ----- ----- ----- ----- 0.281 RESID 17 (G): -0.752 ----- ----- ----- ----- -0.062 RESID 18 (T): 5.600 -0.446 ----- ----- ----- 0.705 RESID 19 (P): ----- 0.063 ----- ----- ----- ----- RESID 20 (C): 3.732 0.656 ----- ----- ----- 0.708 RESID 21 (C): -3.771 0.431 ----- ----- ----- -0.070 RESID 22 (R): -3.003 0.217 ----- ----- ----- -0.506 RESID 23 (G): -5.175 ----- ----- ----- ----- 0.423 RESID 24 (R): -3.216 -0.349 ----- ----- ----- -0.871 RESID 25 (G): 2.372 ----- ----- ----- ----- 1.164 RESID 26 (C): -1.509 -0.590 ----- ----- ----- -0.355 RESID 27 (I): 1.227 -0.462 ----- ----- ----- 0.241 RESID 28 (C): 4.308 -0.224 ----- ----- ----- 0.374 RESID 29 (S): 0.713 -0.016 ----- ----- ----- 0.385 RESID 30 (I): -3.690 0.199 ----- ----- ----- -0.104 RESID 31 (M): 3.340 0.054 ----- ----- ----- 0.476 RESID 32 (G): -0.406 ----- ----- ----- ----- 0.456 RESID 33 (T): -2.623 0.332 ----- ----- ----- -0.258 RESID 34 (N): -3.649 -0.289 ----- ----- ----- 0.317 RESID 35 (C): -0.539 0.363 ----- ----- ----- 0.671 RESID 36 (E): -2.468 0.171 ----- ----- ----- 0.124 RESID 37 (C): -3.625 0.479 ----- ----- ----- -0.138 RESID 38 (K): -0.706 0.144 ----- ----- ----- 0.233 RESID 39 (P): ----- -0.043 ----- ----- ----- ----- RESID 40 (R): 7.439 -0.520 ----- ----- ----- -0.107 RESID 41 (L): -0.088 -0.201 ----- ----- ----- 0.781 RESID 42 (I): 14.121 0.133 ----- ----- ----- 0.236 RESID 43 (M): -0.559 0.017 ----- ----- ----- -0.157 RESID 44 (E): -3.549 0.316 ----- ----- ----- 0.315 RESID 45 (G): 4.662 ----- ----- ----- ----- -0.720 RESID 46 (L): -4.049 -0.251 ----- ----- ----- 0.291 RESID 47 (G): -3.544 ----- ----- ----- ----- -0.844 RESID 48 (L): -3.360 -0.330 ----- ----- ----- -0.210 DATA CS_STAT_INFO N RMS: 4.995 ppm Count: 45 Average Difference: -0.866 +/- 4.974 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 55 Average Difference: 0.009 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 45 Average Difference: -0.172 +/- 0.586 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 124.874 -1.830 RESID 2 (K): HA 3.971 3.971 4.148 -0.177 RESID 2 (K): H 8.401 8.401 8.203 0.198 RESID 3 (K): N 118.874 118.874 122.734 -3.860 RESID 3 (K): HA 4.332 4.332 3.932 0.400 RESID 3 (K): H 8.269 8.269 8.298 -0.029 RESID 4 (K): N 124.043 124.043 117.726 6.317 RESID 4 (K): HA 4.349 4.349 4.408 -0.059 RESID 4 (K): H 8.395 8.395 8.488 -0.093 RESID 5 (C): N 115.251 115.251 117.441 -2.190 RESID 5 (C): HA 5.047 5.047 4.042 1.005 RESID 5 (C): H 7.921 7.921 7.950 -0.029 RESID 6 (I): N 120.706 120.706 115.643 5.063 RESID 6 (I): HA 4.763 4.763 4.390 0.373 RESID 6 (I): H 9.211 9.211 7.769 1.442 RESID 7 (A): N 136.854 136.854 122.875 13.979 RESID 7 (A): HA 3.977 3.977 3.782 0.195 RESID 7 (A): H 8.798 8.798 8.157 0.641 RESID 8 (K): N 118.663 118.663 120.531 -1.868 RESID 8 (K): HA 4.102 4.102 4.091 0.011 RESID 8 (K): H 7.300 7.300 8.053 -0.753 RESID 9 (D): N 133.072 133.072 117.820 15.252 RESID 9 (D): HA 3.974 3.974 4.463 -0.489 RESID 9 (D): H 9.197 9.197 8.088 1.109 RESID 10 (Y): N 120.909 120.909 117.894 3.015 RESID 10 (Y): HA 4.036 4.036 4.112 -0.076 RESID 10 (Y): H 8.557 8.557 8.159 0.398 RESID 11 (G): N 104.832 104.832 109.418 -4.586 RESID 11 (G): H 7.958 7.958 8.280 -0.322 RESID 12 (R): N 122.926 122.926 124.251 -1.325 RESID 12 (R): HA 4.555 4.555 5.124 -0.569 RESID 12 (R): H 8.266 8.266 8.202 0.064 RESID 13 (C): N 119.507 119.507 122.660 -3.153 RESID 13 (C): HA 5.019 5.019 5.237 -0.218 RESID 13 (C): H 7.692 7.692 8.290 -0.598 RESID 14 (K): N 119.666 119.666 121.478 -1.812 RESID 14 (K): HA 4.577 4.577 4.705 -0.128 RESID 14 (K): H 9.093 9.093 8.441 0.652 RESID 15 (W): N 129.454 129.454 125.304 4.150 RESID 15 (W): HA 4.474 4.474 4.332 0.142 RESID 15 (W): H 9.088 9.088 8.589 0.499 RESID 16 (G): N 115.369 115.369 113.823 1.546 RESID 16 (G): H 8.745 8.745 8.814 -0.069 RESID 17 (G): N 108.088 108.088 112.090 -4.002 RESID 17 (G): H 7.809 7.809 8.449 -0.640 RESID 18 (T): N 121.094 121.094 117.787 3.307 RESID 18 (T): HA 4.330 4.330 4.722 -0.392 RESID 18 (T): H 8.187 8.187 7.675 0.512 RESID 19 (P): HA 4.512 4.512 4.053 0.459 RESID 20 (C): N 119.243 119.243 116.002 3.241 RESID 20 (C): HA 4.760 4.760 4.459 0.301 RESID 20 (C): H 8.910 8.910 8.130 0.780 RESID 21 (C): N 119.815 119.815 123.022 -3.207 RESID 21 (C): HA 4.649 4.649 4.067 0.582 RESID 21 (C): H 8.559 8.559 8.720 -0.161 RESID 22 (R): N 117.375 117.375 122.064 -4.689 RESID 22 (R): HA 4.344 4.344 4.091 0.253 RESID 22 (R): H 7.922 7.922 8.046 -0.124 RESID 23 (G): N 107.052 107.052 112.299 -5.247 RESID 23 (G): H 8.566 8.566 8.271 0.295 RESID 24 (R): N 118.904 118.904 119.762 -0.858 RESID 24 (R): HA 3.917 3.917 4.043 -0.126 RESID 24 (R): H 7.386 7.386 8.137 -0.751 RESID 25 (G): N 110.468 110.468 109.741 0.727 RESID 25 (G): H 9.232 9.232 7.794 1.438 RESID 26 (C): N 122.353 122.353 127.245 -4.892 RESID 26 (C): HA 4.879 4.879 5.554 -0.675 RESID 26 (C): H 8.462 8.462 8.692 -0.230 RESID 27 (I): N 130.221 130.221 126.157 4.064 RESID 27 (I): HA 4.560 4.560 4.847 -0.287 RESID 27 (I): H 8.866 8.866 8.287 0.579 RESID 28 (C): N 127.575 127.575 122.359 5.216 RESID 28 (C): HA 4.990 4.990 4.912 0.078 RESID 28 (C): H 8.991 8.991 8.410 0.581 RESID 29 (S): N 116.957 116.957 115.730 1.227 RESID 29 (S): HA 4.604 4.604 4.606 -0.002 RESID 29 (S): H 8.818 8.818 8.145 0.673 RESID 30 (I): N 120.076 120.076 124.904 -4.828 RESID 30 (I): HA 4.129 4.129 3.876 0.253 RESID 30 (I): H 8.649 8.649 8.768 -0.119 RESID 31 (M): N 121.623 121.623 117.410 4.213 RESID 31 (M): HA 4.488 4.488 4.463 0.025 RESID 31 (M): H 8.074 8.074 7.480 0.594 RESID 32 (G): N 107.202 107.202 108.537 -1.335 RESID 32 (G): H 8.233 8.233 8.186 0.047 RESID 33 (T): N 109.666 109.666 112.586 -2.920 RESID 33 (T): HA 4.618 4.618 4.454 0.164 RESID 33 (T): H 7.514 7.514 7.904 -0.390 RESID 34 (N): N 118.499 118.499 119.560 -1.061 RESID 34 (N): HA 4.471 4.471 4.852 -0.381 RESID 34 (N): H 8.750 8.750 8.123 0.627 RESID 35 (C): N 119.713 119.713 120.037 -0.324 RESID 35 (C): HA 5.085 5.085 4.489 0.596 RESID 35 (C): H 8.374 8.374 8.258 0.116 RESID 36 (E): N 122.063 122.063 125.450 -3.387 RESID 36 (E): HA 5.088 5.088 4.883 0.205 RESID 36 (E): H 8.712 8.712 8.900 -0.188 RESID 37 (C): N 120.788 120.788 123.829 -3.041 RESID 37 (C): HA 5.218 5.218 4.977 0.241 RESID 37 (C): H 8.939 8.939 8.770 0.169 RESID 38 (K): N 127.824 127.824 127.223 0.601 RESID 38 (K): HA 5.217 5.217 5.014 0.203 RESID 38 (K): H 8.089 8.089 9.261 -1.172 RESID 39 (P): HA 4.586 4.586 4.663 -0.077 RESID 40 (R): N 124.448 124.448 118.953 5.495 RESID 40 (R): HA 3.902 3.902 4.252 -0.350 RESID 40 (R): H 8.052 8.052 8.403 -0.351 RESID 41 (L): N 118.966 118.966 121.479 -2.513 RESID 41 (L): HA 3.826 3.826 4.465 -0.639 RESID 41 (L): H 8.705 8.705 8.146 0.559 RESID 42 (I): N 133.826 133.826 120.610 13.216 RESID 42 (I): HA 4.338 4.338 3.903 0.435 RESID 42 (I): H 8.224 8.224 8.240 -0.016 RESID 43 (M): N 117.955 117.955 123.571 -5.616 RESID 43 (M): HA 4.055 4.055 4.456 -0.401 RESID 43 (M): H 8.223 8.223 8.155 0.068 RESID 44 (E): N 116.395 116.395 120.817 -4.422 RESID 44 (E): HA 4.323 4.323 4.194 0.129 RESID 44 (E): H 8.601 8.601 8.661 -0.060 RESID 45 (G): N 110.336 110.336 106.275 4.061 RESID 45 (G): H 8.189 8.189 7.967 0.222 RESID 46 (L): N 116.745 116.745 122.332 -5.587 RESID 46 (L): HA 4.362 4.362 4.115 0.247 RESID 46 (L): H 7.731 7.731 8.052 -0.321 RESID 47 (G): N 104.013 104.013 104.595 -0.582 RESID 47 (G): H 7.696 7.696 8.398 -0.702 RESID 48 (L): N 118.143 118.143 117.747 0.396 RESID 48 (L): HA 4.248 4.248 4.970 -0.722 RESID 48 (L): H 8.123 8.123 8.109 0.014 N HA C CA CB H RESID 3 (K): -3.860 0.400 ----- ----- ----- -0.029 RESID 4 (K): 6.317 -0.059 ----- ----- ----- -0.093 RESID 5 (C): -2.190 1.005 ----- ----- ----- -0.029 RESID 6 (I): 5.063 0.373 ----- ----- ----- 1.442 RESID 7 (A): 13.979 0.195 ----- ----- ----- 0.641 RESID 8 (K): -1.868 0.011 ----- ----- ----- -0.753 RESID 9 (D): 15.252 -0.489 ----- ----- ----- 1.109 RESID 10 (Y): 3.015 -0.076 ----- ----- ----- 0.398 RESID 11 (G): -4.586 ----- ----- ----- ----- -0.322 RESID 12 (R): -1.325 -0.569 ----- ----- ----- 0.064 RESID 13 (C): -3.153 -0.218 ----- ----- ----- -0.598 RESID 14 (K): -1.812 -0.128 ----- ----- ----- 0.652 RESID 15 (W): 4.150 0.142 ----- ----- ----- 0.499 RESID 16 (G): 1.546 ----- ----- ----- ----- -0.069 RESID 17 (G): -4.002 ----- ----- ----- ----- -0.640 RESID 18 (T): 3.307 -0.392 ----- ----- ----- 0.512 RESID 19 (P): ----- 0.459 ----- ----- ----- ----- RESID 20 (C): 3.241 0.301 ----- ----- ----- 0.780 RESID 21 (C): -3.207 0.582 ----- ----- ----- -0.161 RESID 22 (R): -4.689 0.253 ----- ----- ----- -0.124 RESID 23 (G): -5.247 ----- ----- ----- ----- 0.295 RESID 24 (R): -0.858 -0.126 ----- ----- ----- -0.751 RESID 25 (G): 0.727 ----- ----- ----- ----- 1.438 RESID 26 (C): -4.892 -0.675 ----- ----- ----- -0.230 RESID 27 (I): 4.064 -0.287 ----- ----- ----- 0.579 RESID 28 (C): 5.216 0.078 ----- ----- ----- 0.581 RESID 29 (S): 1.227 -0.002 ----- ----- ----- 0.673 RESID 30 (I): -4.828 0.253 ----- ----- ----- -0.119 RESID 31 (M): 4.213 0.025 ----- ----- ----- 0.594 RESID 32 (G): -1.335 ----- ----- ----- ----- 0.047 RESID 33 (T): -2.920 0.164 ----- ----- ----- -0.390 RESID 34 (N): -1.061 -0.381 ----- ----- ----- 0.627 RESID 35 (C): -0.324 0.596 ----- ----- ----- 0.116 RESID 36 (E): -3.387 0.205 ----- ----- ----- -0.188 RESID 37 (C): -3.041 0.241 ----- ----- ----- 0.169 RESID 38 (K): 0.601 0.203 ----- ----- ----- -1.172 RESID 39 (P): ----- -0.077 ----- ----- ----- ----- RESID 40 (R): 5.495 -0.350 ----- ----- ----- -0.351 RESID 41 (L): -2.513 -0.639 ----- ----- ----- 0.559 RESID 42 (I): 13.216 0.435 ----- ----- ----- -0.016 RESID 43 (M): -5.616 -0.401 ----- ----- ----- 0.068 RESID 44 (E): -4.422 0.129 ----- ----- ----- -0.060 RESID 45 (G): 4.061 ----- ----- ----- ----- 0.222 RESID 46 (L): -5.587 0.247 ----- ----- ----- -0.321 RESID 47 (G): -0.582 ----- ----- ----- ----- -0.702 RESID 48 (L): 0.396 -0.722 ----- ----- ----- 0.014 DATA CS_STAT_INFO N RMS: 5.026 ppm Count: 45 Average Difference: -0.354 +/- 5.070 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 55 Average Difference: -0.019 +/- 0.377 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: 0.564 ppm Count: 45 Average Difference: -0.115 +/- 0.559 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 122.460 0.584 RESID 2 (K): HA 3.971 3.971 4.318 -0.347 RESID 2 (K): H 8.401 8.401 8.092 0.309 RESID 3 (K): N 118.874 118.874 122.808 -3.934 RESID 3 (K): HA 4.332 4.332 4.521 -0.189 RESID 3 (K): H 8.269 8.269 8.427 -0.158 RESID 4 (K): N 124.043 124.043 121.527 2.516 RESID 4 (K): HA 4.349 4.349 4.472 -0.123 RESID 4 (K): H 8.395 8.395 8.358 0.037 RESID 5 (C): N 115.251 115.251 119.255 -4.004 RESID 5 (C): HA 5.047 5.047 4.310 0.737 RESID 5 (C): H 7.921 7.921 7.695 0.226 RESID 6 (I): N 120.706 120.706 119.675 1.031 RESID 6 (I): HA 4.763 4.763 3.709 1.054 RESID 6 (I): H 9.211 9.211 7.991 1.220 RESID 7 (A): N 136.854 136.854 119.582 17.272 RESID 7 (A): HA 3.977 3.977 3.761 0.216 RESID 7 (A): H 8.798 8.798 8.163 0.635 RESID 8 (K): N 118.663 118.663 119.953 -1.290 RESID 8 (K): HA 4.102 4.102 4.054 0.048 RESID 8 (K): H 7.300 7.300 8.359 -1.059 RESID 9 (D): N 133.072 133.072 115.371 17.701 RESID 9 (D): HA 3.974 3.974 4.211 -0.237 RESID 9 (D): H 9.197 9.197 7.935 1.262 RESID 10 (Y): N 120.909 120.909 119.131 1.778 RESID 10 (Y): HA 4.036 4.036 3.906 0.130 RESID 10 (Y): H 8.557 8.557 7.918 0.639 RESID 11 (G): N 104.832 104.832 106.220 -1.388 RESID 11 (G): H 7.958 7.958 8.299 -0.341 RESID 12 (R): N 122.926 122.926 123.158 -0.232 RESID 12 (R): HA 4.555 4.555 5.241 -0.686 RESID 12 (R): H 8.266 8.266 8.237 0.029 RESID 13 (C): N 119.507 119.507 116.886 2.621 RESID 13 (C): HA 5.019 5.019 4.743 0.276 RESID 13 (C): H 7.692 7.692 8.307 -0.615 RESID 14 (K): N 119.666 119.666 121.838 -2.172 RESID 14 (K): HA 4.577 4.577 4.219 0.358 RESID 14 (K): H 9.093 9.093 8.920 0.173 RESID 15 (W): N 129.454 129.454 124.963 4.491 RESID 15 (W): HA 4.474 4.474 4.431 0.043 RESID 15 (W): H 9.088 9.088 7.472 1.616 RESID 16 (G): N 115.369 115.369 106.264 9.105 RESID 16 (G): H 8.745 8.745 7.512 1.233 RESID 17 (G): N 108.088 108.088 108.610 -0.522 RESID 17 (G): H 7.809 7.809 7.601 0.208 RESID 18 (T): N 121.094 121.094 117.776 3.318 RESID 18 (T): HA 4.330 4.330 4.192 0.138 RESID 18 (T): H 8.187 8.187 7.943 0.244 RESID 19 (P): HA 4.512 4.512 4.504 0.008 RESID 20 (C): N 119.243 119.243 119.148 0.095 RESID 20 (C): HA 4.760 4.760 4.620 0.140 RESID 20 (C): H 8.910 8.910 8.316 0.594 RESID 21 (C): N 119.815 119.815 122.325 -2.510 RESID 21 (C): HA 4.649 4.649 4.513 0.136 RESID 21 (C): H 8.559 8.559 8.586 -0.027 RESID 22 (R): N 117.375 117.375 122.367 -4.992 RESID 22 (R): HA 4.344 4.344 4.063 0.281 RESID 22 (R): H 7.922 7.922 8.177 -0.255 RESID 23 (G): N 107.052 107.052 112.388 -5.336 RESID 23 (G): H 8.566 8.566 8.055 0.511 RESID 24 (R): N 118.904 118.904 120.217 -1.313 RESID 24 (R): HA 3.917 3.917 4.255 -0.338 RESID 24 (R): H 7.386 7.386 8.104 -0.718 RESID 25 (G): N 110.468 110.468 110.605 -0.137 RESID 25 (G): H 9.232 9.232 7.999 1.233 RESID 26 (C): N 122.353 122.353 123.327 -0.974 RESID 26 (C): HA 4.879 4.879 5.142 -0.263 RESID 26 (C): H 8.462 8.462 7.767 0.695 RESID 27 (I): N 130.221 130.221 129.375 0.846 RESID 27 (I): HA 4.560 4.560 4.725 -0.165 RESID 27 (I): H 8.866 8.866 8.490 0.376 RESID 28 (C): N 127.575 127.575 124.049 3.526 RESID 28 (C): HA 4.990 4.990 5.191 -0.201 RESID 28 (C): H 8.991 8.991 8.540 0.451 RESID 29 (S): N 116.957 116.957 115.789 1.168 RESID 29 (S): HA 4.604 4.604 4.694 -0.090 RESID 29 (S): H 8.818 8.818 8.324 0.494 RESID 30 (I): N 120.076 120.076 122.729 -2.653 RESID 30 (I): HA 4.129 4.129 3.855 0.274 RESID 30 (I): H 8.649 8.649 8.686 -0.037 RESID 31 (M): N 121.623 121.623 117.172 4.451 RESID 31 (M): HA 4.488 4.488 4.563 -0.075 RESID 31 (M): H 8.074 8.074 8.088 -0.014 RESID 32 (G): N 107.202 107.202 109.395 -2.193 RESID 32 (G): H 8.233 8.233 8.040 0.193 RESID 33 (T): N 109.666 109.666 112.035 -2.369 RESID 33 (T): HA 4.618 4.618 4.356 0.263 RESID 33 (T): H 7.514 7.514 7.836 -0.322 RESID 34 (N): N 118.499 118.499 122.528 -4.029 RESID 34 (N): HA 4.471 4.471 4.850 -0.379 RESID 34 (N): H 8.750 8.750 8.515 0.235 RESID 35 (C): N 119.713 119.713 120.886 -1.173 RESID 35 (C): HA 5.085 5.085 4.727 0.358 RESID 35 (C): H 8.374 8.374 7.878 0.496 RESID 36 (E): N 122.063 122.063 124.632 -2.569 RESID 36 (E): HA 5.088 5.088 4.902 0.186 RESID 36 (E): H 8.712 8.712 8.890 -0.178 RESID 37 (C): N 120.788 120.788 124.611 -3.823 RESID 37 (C): HA 5.218 5.218 4.673 0.545 RESID 37 (C): H 8.939 8.939 9.075 -0.136 RESID 38 (K): N 127.824 127.824 129.170 -1.346 RESID 38 (K): HA 5.217 5.217 5.017 0.200 RESID 38 (K): H 8.089 8.089 7.853 0.236 RESID 39 (P): HA 4.586 4.586 4.603 -0.017 RESID 40 (R): N 124.448 124.448 119.133 5.315 RESID 40 (R): HA 3.902 3.902 4.372 -0.470 RESID 40 (R): H 8.052 8.052 8.335 -0.283 RESID 41 (L): N 118.966 118.966 121.182 -2.216 RESID 41 (L): HA 3.826 3.826 4.471 -0.645 RESID 41 (L): H 8.705 8.705 8.493 0.212 RESID 42 (I): N 133.826 133.826 122.434 11.392 RESID 42 (I): HA 4.338 4.338 4.019 0.319 RESID 42 (I): H 8.224 8.224 7.823 0.401 RESID 43 (M): N 117.955 117.955 111.610 6.345 RESID 43 (M): HA 4.055 4.055 5.007 -0.952 RESID 43 (M): H 8.223 8.223 7.689 0.534 RESID 44 (E): N 116.395 116.395 122.454 -6.059 RESID 44 (E): HA 4.323 4.323 4.038 0.285 RESID 44 (E): H 8.601 8.601 8.409 0.192 RESID 45 (G): N 110.336 110.336 108.845 1.491 RESID 45 (G): H 8.189 8.189 8.675 -0.486 RESID 46 (L): N 116.745 116.745 122.104 -5.359 RESID 46 (L): HA 4.362 4.362 4.796 -0.434 RESID 46 (L): H 7.731 7.731 7.907 -0.176 RESID 47 (G): N 104.013 104.013 112.499 -8.486 RESID 47 (G): H 7.696 7.696 8.460 -0.764 RESID 48 (L): N 118.143 118.143 121.694 -3.551 RESID 48 (L): HA 4.248 4.248 4.722 -0.474 RESID 48 (L): H 8.123 8.123 7.731 0.392 N HA C CA CB H RESID 3 (K): -3.934 -0.189 ----- ----- ----- -0.158 RESID 4 (K): 2.516 -0.123 ----- ----- ----- 0.037 RESID 5 (C): -4.004 0.737 ----- ----- ----- 0.226 RESID 6 (I): 1.031 1.054 ----- ----- ----- 1.220 RESID 7 (A): 17.272 0.216 ----- ----- ----- 0.635 RESID 8 (K): -1.290 0.048 ----- ----- ----- -1.059 RESID 9 (D): 17.701 -0.237 ----- ----- ----- 1.262 RESID 10 (Y): 1.778 0.130 ----- ----- ----- 0.639 RESID 11 (G): -1.388 ----- ----- ----- ----- -0.341 RESID 12 (R): -0.232 -0.686 ----- ----- ----- 0.029 RESID 13 (C): 2.621 0.276 ----- ----- ----- -0.615 RESID 14 (K): -2.172 0.358 ----- ----- ----- 0.173 RESID 15 (W): 4.491 0.043 ----- ----- ----- 1.616 RESID 16 (G): 9.105 ----- ----- ----- ----- 1.233 RESID 17 (G): -0.522 ----- ----- ----- ----- 0.208 RESID 18 (T): 3.318 0.138 ----- ----- ----- 0.244 RESID 19 (P): ----- 0.008 ----- ----- ----- ----- RESID 20 (C): 0.095 0.140 ----- ----- ----- 0.594 RESID 21 (C): -2.510 0.136 ----- ----- ----- -0.027 RESID 22 (R): -4.992 0.281 ----- ----- ----- -0.255 RESID 23 (G): -5.336 ----- ----- ----- ----- 0.511 RESID 24 (R): -1.313 -0.338 ----- ----- ----- -0.718 RESID 25 (G): -0.137 ----- ----- ----- ----- 1.233 RESID 26 (C): -0.974 -0.263 ----- ----- ----- 0.695 RESID 27 (I): 0.846 -0.165 ----- ----- ----- 0.376 RESID 28 (C): 3.526 -0.201 ----- ----- ----- 0.451 RESID 29 (S): 1.168 -0.090 ----- ----- ----- 0.494 RESID 30 (I): -2.653 0.274 ----- ----- ----- -0.037 RESID 31 (M): 4.451 -0.075 ----- ----- ----- -0.014 RESID 32 (G): -2.193 ----- ----- ----- ----- 0.193 RESID 33 (T): -2.369 0.263 ----- ----- ----- -0.322 RESID 34 (N): -4.029 -0.379 ----- ----- ----- 0.235 RESID 35 (C): -1.173 0.358 ----- ----- ----- 0.496 RESID 36 (E): -2.569 0.186 ----- ----- ----- -0.178 RESID 37 (C): -3.823 0.545 ----- ----- ----- -0.136 RESID 38 (K): -1.346 0.200 ----- ----- ----- 0.236 RESID 39 (P): ----- -0.017 ----- ----- ----- ----- RESID 40 (R): 5.315 -0.470 ----- ----- ----- -0.283 RESID 41 (L): -2.216 -0.645 ----- ----- ----- 0.212 RESID 42 (I): 11.392 0.319 ----- ----- ----- 0.401 RESID 43 (M): 6.345 -0.952 ----- ----- ----- 0.534 RESID 44 (E): -6.059 0.285 ----- ----- ----- 0.192 RESID 45 (G): 1.491 ----- ----- ----- ----- -0.486 RESID 46 (L): -5.359 -0.434 ----- ----- ----- -0.176 RESID 47 (G): -8.486 ----- ----- ----- ----- -0.764 RESID 48 (L): -3.551 -0.474 ----- ----- ----- 0.392 DATA CS_STAT_INFO N RMS: 5.362 ppm Count: 45 Average Difference: -0.454 +/- 5.403 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 55 Average Difference: 0.008 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 45 Average Difference: -0.211 +/- 0.562 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 121.916 1.128 RESID 2 (K): HA 3.971 3.971 4.396 -0.425 RESID 2 (K): H 8.401 8.401 7.761 0.640 RESID 3 (K): N 118.874 118.874 122.798 -3.924 RESID 3 (K): HA 4.332 4.332 4.063 0.269 RESID 3 (K): H 8.269 8.269 8.516 -0.247 RESID 4 (K): N 124.043 124.043 120.269 3.774 RESID 4 (K): HA 4.349 4.349 4.383 -0.034 RESID 4 (K): H 8.395 8.395 7.767 0.628 RESID 5 (C): N 115.251 115.251 120.343 -5.092 RESID 5 (C): HA 5.047 5.047 4.603 0.444 RESID 5 (C): H 7.921 7.921 8.477 -0.556 RESID 6 (I): N 120.706 120.706 118.481 2.225 RESID 6 (I): HA 4.763 4.763 4.621 0.142 RESID 6 (I): H 9.211 9.211 7.924 1.287 RESID 7 (A): N 136.854 136.854 122.510 14.344 RESID 7 (A): HA 3.977 3.977 4.569 -0.592 RESID 7 (A): H 8.798 8.798 8.391 0.407 RESID 8 (K): N 118.663 118.663 118.060 0.603 RESID 8 (K): HA 4.102 4.102 4.258 -0.156 RESID 8 (K): H 7.300 7.300 7.985 -0.685 RESID 9 (D): N 133.072 133.072 117.753 15.319 RESID 9 (D): HA 3.974 3.974 4.173 -0.199 RESID 9 (D): H 9.197 9.197 7.885 1.312 RESID 10 (Y): N 120.909 120.909 118.473 2.436 RESID 10 (Y): HA 4.036 4.036 3.927 0.109 RESID 10 (Y): H 8.557 8.557 7.936 0.621 RESID 11 (G): N 104.832 104.832 104.552 0.280 RESID 11 (G): H 7.958 7.958 8.085 -0.127 RESID 12 (R): N 122.926 122.926 122.505 0.421 RESID 12 (R): HA 4.555 4.555 4.844 -0.289 RESID 12 (R): H 8.266 8.266 8.308 -0.042 RESID 13 (C): N 119.507 119.507 118.859 0.648 RESID 13 (C): HA 5.019 5.019 5.025 -0.006 RESID 13 (C): H 7.692 7.692 8.384 -0.692 RESID 14 (K): N 119.666 119.666 120.372 -0.706 RESID 14 (K): HA 4.577 4.577 4.749 -0.172 RESID 14 (K): H 9.093 9.093 8.374 0.719 RESID 15 (W): N 129.454 129.454 126.643 2.811 RESID 15 (W): HA 4.474 4.474 4.403 0.071 RESID 15 (W): H 9.088 9.088 8.657 0.431 RESID 16 (G): N 115.369 115.369 103.953 11.416 RESID 16 (G): H 8.745 8.745 7.768 0.977 RESID 17 (G): N 108.088 108.088 109.171 -1.083 RESID 17 (G): H 7.809 7.809 7.772 0.037 RESID 18 (T): N 121.094 121.094 115.114 5.980 RESID 18 (T): HA 4.330 4.330 4.181 0.148 RESID 18 (T): H 8.187 8.187 8.121 0.066 RESID 19 (P): HA 4.512 4.512 4.434 0.078 RESID 20 (C): N 119.243 119.243 113.299 5.944 RESID 20 (C): HA 4.760 4.760 4.752 0.008 RESID 20 (C): H 8.910 8.910 7.998 0.912 RESID 21 (C): N 119.815 119.815 122.267 -2.452 RESID 21 (C): HA 4.649 4.649 4.088 0.561 RESID 21 (C): H 8.559 8.559 8.599 -0.040 RESID 22 (R): N 117.375 117.375 120.522 -3.147 RESID 22 (R): HA 4.344 4.344 4.030 0.314 RESID 22 (R): H 7.922 7.922 8.170 -0.248 RESID 23 (G): N 107.052 107.052 111.726 -4.674 RESID 23 (G): H 8.566 8.566 8.287 0.279 RESID 24 (R): N 118.904 118.904 120.453 -1.549 RESID 24 (R): HA 3.917 3.917 4.254 -0.337 RESID 24 (R): H 7.386 7.386 8.097 -0.711 RESID 25 (G): N 110.468 110.468 107.328 3.140 RESID 25 (G): H 9.232 9.232 7.712 1.520 RESID 26 (C): N 122.353 122.353 125.887 -3.534 RESID 26 (C): HA 4.879 4.879 4.936 -0.057 RESID 26 (C): H 8.462 8.462 8.407 0.055 RESID 27 (I): N 130.221 130.221 128.397 1.824 RESID 27 (I): HA 4.560 4.560 4.569 -0.009 RESID 27 (I): H 8.866 8.866 8.169 0.697 RESID 28 (C): N 127.575 127.575 128.335 -0.760 RESID 28 (C): HA 4.990 4.990 4.646 0.344 RESID 28 (C): H 8.991 8.991 8.818 0.173 RESID 29 (S): N 116.957 116.957 116.756 0.201 RESID 29 (S): HA 4.604 4.604 4.610 -0.006 RESID 29 (S): H 8.818 8.818 8.344 0.474 RESID 30 (I): N 120.076 120.076 122.140 -2.064 RESID 30 (I): HA 4.129 4.129 3.837 0.292 RESID 30 (I): H 8.649 8.649 8.579 0.070 RESID 31 (M): N 121.623 121.623 116.389 5.234 RESID 31 (M): HA 4.488 4.488 4.468 0.020 RESID 31 (M): H 8.074 8.074 8.019 0.055 RESID 32 (G): N 107.202 107.202 107.387 -0.185 RESID 32 (G): H 8.233 8.233 7.577 0.656 RESID 33 (T): N 109.666 109.666 111.845 -2.179 RESID 33 (T): HA 4.618 4.618 4.390 0.228 RESID 33 (T): H 7.514 7.514 7.841 -0.327 RESID 34 (N): N 118.499 118.499 120.149 -1.650 RESID 34 (N): HA 4.471 4.471 4.885 -0.414 RESID 34 (N): H 8.750 8.750 8.253 0.497 RESID 35 (C): N 119.713 119.713 120.582 -0.869 RESID 35 (C): HA 5.085 5.085 4.395 0.690 RESID 35 (C): H 8.374 8.374 8.145 0.229 RESID 36 (E): N 122.063 122.063 126.879 -4.816 RESID 36 (E): HA 5.088 5.088 4.584 0.504 RESID 36 (E): H 8.712 8.712 8.181 0.531 RESID 37 (C): N 120.788 120.788 127.156 -6.368 RESID 37 (C): HA 5.218 5.218 4.441 0.777 RESID 37 (C): H 8.939 8.939 9.011 -0.072 RESID 38 (K): N 127.824 127.824 126.771 1.053 RESID 38 (K): HA 5.217 5.217 5.032 0.185 RESID 38 (K): H 8.089 8.089 8.580 -0.491 RESID 39 (P): HA 4.586 4.586 4.409 0.177 RESID 40 (R): N 124.448 124.448 115.431 9.017 RESID 40 (R): HA 3.902 3.902 4.123 -0.221 RESID 40 (R): H 8.052 8.052 8.130 -0.078 RESID 41 (L): N 118.966 118.966 121.876 -2.910 RESID 41 (L): HA 3.826 3.826 4.516 -0.690 RESID 41 (L): H 8.705 8.705 8.377 0.328 RESID 42 (I): N 133.826 133.826 122.428 11.398 RESID 42 (I): HA 4.338 4.338 4.542 -0.204 RESID 42 (I): H 8.224 8.224 7.874 0.350 RESID 43 (M): N 117.955 117.955 124.313 -6.358 RESID 43 (M): HA 4.055 4.055 4.756 -0.701 RESID 43 (M): H 8.223 8.223 8.377 -0.154 RESID 44 (E): N 116.395 116.395 123.129 -6.734 RESID 44 (E): HA 4.323 4.323 4.333 -0.010 RESID 44 (E): H 8.601 8.601 8.669 -0.068 RESID 45 (G): N 110.336 110.336 106.151 4.185 RESID 45 (G): H 8.189 8.189 7.909 0.280 RESID 46 (L): N 116.745 116.745 121.192 -4.447 RESID 46 (L): HA 4.362 4.362 4.711 -0.349 RESID 46 (L): H 7.731 7.731 7.737 -0.006 RESID 47 (G): N 104.013 104.013 107.955 -3.942 RESID 47 (G): H 7.696 7.696 7.844 -0.148 RESID 48 (L): N 118.143 118.143 119.361 -1.218 RESID 48 (L): HA 4.248 4.248 4.494 -0.246 RESID 48 (L): H 8.123 8.123 7.661 0.462 N HA C CA CB H RESID 3 (K): -3.924 0.269 ----- ----- ----- -0.247 RESID 4 (K): 3.774 -0.034 ----- ----- ----- 0.628 RESID 5 (C): -5.092 0.444 ----- ----- ----- -0.556 RESID 6 (I): 2.225 0.142 ----- ----- ----- 1.287 RESID 7 (A): 14.344 -0.592 ----- ----- ----- 0.407 RESID 8 (K): 0.603 -0.156 ----- ----- ----- -0.685 RESID 9 (D): 15.319 -0.199 ----- ----- ----- 1.312 RESID 10 (Y): 2.436 0.109 ----- ----- ----- 0.621 RESID 11 (G): 0.280 ----- ----- ----- ----- -0.127 RESID 12 (R): 0.421 -0.289 ----- ----- ----- -0.042 RESID 13 (C): 0.648 -0.006 ----- ----- ----- -0.692 RESID 14 (K): -0.706 -0.172 ----- ----- ----- 0.719 RESID 15 (W): 2.811 0.071 ----- ----- ----- 0.431 RESID 16 (G): 11.416 ----- ----- ----- ----- 0.977 RESID 17 (G): -1.083 ----- ----- ----- ----- 0.037 RESID 18 (T): 5.980 0.148 ----- ----- ----- 0.066 RESID 19 (P): ----- 0.078 ----- ----- ----- ----- RESID 20 (C): 5.944 0.008 ----- ----- ----- 0.912 RESID 21 (C): -2.452 0.561 ----- ----- ----- -0.040 RESID 22 (R): -3.147 0.314 ----- ----- ----- -0.248 RESID 23 (G): -4.674 ----- ----- ----- ----- 0.279 RESID 24 (R): -1.549 -0.337 ----- ----- ----- -0.711 RESID 25 (G): 3.140 ----- ----- ----- ----- 1.520 RESID 26 (C): -3.534 -0.057 ----- ----- ----- 0.055 RESID 27 (I): 1.824 -0.009 ----- ----- ----- 0.697 RESID 28 (C): -0.760 0.344 ----- ----- ----- 0.173 RESID 29 (S): 0.201 -0.006 ----- ----- ----- 0.474 RESID 30 (I): -2.064 0.292 ----- ----- ----- 0.070 RESID 31 (M): 5.234 0.020 ----- ----- ----- 0.055 RESID 32 (G): -0.185 ----- ----- ----- ----- 0.656 RESID 33 (T): -2.179 0.228 ----- ----- ----- -0.327 RESID 34 (N): -1.650 -0.414 ----- ----- ----- 0.497 RESID 35 (C): -0.869 0.690 ----- ----- ----- 0.229 RESID 36 (E): -4.816 0.504 ----- ----- ----- 0.531 RESID 37 (C): -6.368 0.777 ----- ----- ----- -0.072 RESID 38 (K): 1.053 0.185 ----- ----- ----- -0.491 RESID 39 (P): ----- 0.177 ----- ----- ----- ----- RESID 40 (R): 9.017 -0.221 ----- ----- ----- -0.078 RESID 41 (L): -2.910 -0.690 ----- ----- ----- 0.328 RESID 42 (I): 11.398 -0.204 ----- ----- ----- 0.350 RESID 43 (M): -6.358 -0.701 ----- ----- ----- -0.154 RESID 44 (E): -6.734 -0.010 ----- ----- ----- -0.068 RESID 45 (G): 4.185 ----- ----- ----- ----- 0.280 RESID 46 (L): -4.447 -0.349 ----- ----- ----- -0.006 RESID 47 (G): -3.942 ----- ----- ----- ----- -0.148 RESID 48 (L): -1.218 -0.246 ----- ----- ----- 0.462 DATA CS_STAT_INFO N RMS: 5.273 ppm Count: 45 Average Difference: -0.727 +/- 5.282 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 55 Average Difference: 0.013 +/- 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: 0.562 ppm Count: 45 Average Difference: -0.222 +/- 0.522 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 123.207 -0.163 RESID 2 (K): HA 3.971 3.971 4.242 -0.271 RESID 2 (K): H 8.401 8.401 8.363 0.038 RESID 3 (K): N 118.874 118.874 120.490 -1.616 RESID 3 (K): HA 4.332 4.332 4.553 -0.221 RESID 3 (K): H 8.269 8.269 8.380 -0.111 RESID 4 (K): N 124.043 124.043 119.789 4.254 RESID 4 (K): HA 4.349 4.349 4.706 -0.357 RESID 4 (K): H 8.395 8.395 7.658 0.737 RESID 5 (C): N 115.251 115.251 115.363 -0.112 RESID 5 (C): HA 5.047 5.047 4.096 0.951 RESID 5 (C): H 7.921 7.921 8.559 -0.638 RESID 6 (I): N 120.706 120.706 117.325 3.381 RESID 6 (I): HA 4.763 4.763 4.328 0.435 RESID 6 (I): H 9.211 9.211 8.338 0.873 RESID 7 (A): N 136.854 136.854 122.013 14.841 RESID 7 (A): HA 3.977 3.977 3.779 0.198 RESID 7 (A): H 8.798 8.798 8.584 0.214 RESID 8 (K): N 118.663 118.663 119.541 -0.878 RESID 8 (K): HA 4.102 4.102 4.080 0.022 RESID 8 (K): H 7.300 7.300 8.137 -0.837 RESID 9 (D): N 133.072 133.072 116.165 16.907 RESID 9 (D): HA 3.974 3.974 4.191 -0.217 RESID 9 (D): H 9.197 9.197 8.139 1.058 RESID 10 (Y): N 120.909 120.909 117.180 3.729 RESID 10 (Y): HA 4.036 4.036 4.086 -0.050 RESID 10 (Y): H 8.557 8.557 8.336 0.221 RESID 11 (G): N 104.832 104.832 110.408 -5.576 RESID 11 (G): H 7.958 7.958 8.128 -0.170 RESID 12 (R): N 122.926 122.926 120.505 2.421 RESID 12 (R): HA 4.555 4.555 4.668 -0.113 RESID 12 (R): H 8.266 8.266 8.500 -0.234 RESID 13 (C): N 119.507 119.507 117.708 1.799 RESID 13 (C): HA 5.019 5.019 4.880 0.139 RESID 13 (C): H 7.692 7.692 8.411 -0.719 RESID 14 (K): N 119.666 119.666 119.941 -0.275 RESID 14 (K): HA 4.577 4.577 4.767 -0.190 RESID 14 (K): H 9.093 9.093 8.110 0.983 RESID 15 (W): N 129.454 129.454 127.112 2.342 RESID 15 (W): HA 4.474 4.474 4.462 0.012 RESID 15 (W): H 9.088 9.088 9.360 -0.272 RESID 16 (G): N 115.369 115.369 103.577 11.792 RESID 16 (G): H 8.745 8.745 7.999 0.746 RESID 17 (G): N 108.088 108.088 109.877 -1.789 RESID 17 (G): H 7.809 7.809 7.991 -0.182 RESID 18 (T): N 121.094 121.094 116.433 4.661 RESID 18 (T): HA 4.330 4.330 4.606 -0.276 RESID 18 (T): H 8.187 8.187 7.964 0.223 RESID 19 (P): HA 4.512 4.512 4.192 0.320 RESID 20 (C): N 119.243 119.243 117.259 1.984 RESID 20 (C): HA 4.760 4.760 4.504 0.256 RESID 20 (C): H 8.910 8.910 8.113 0.797 RESID 21 (C): N 119.815 119.815 123.513 -3.698 RESID 21 (C): HA 4.649 4.649 4.268 0.381 RESID 21 (C): H 8.559 8.559 8.850 -0.291 RESID 22 (R): N 117.375 117.375 121.870 -4.495 RESID 22 (R): HA 4.344 4.344 4.296 0.048 RESID 22 (R): H 7.922 7.922 8.549 -0.627 RESID 23 (G): N 107.052 107.052 112.624 -5.572 RESID 23 (G): H 8.566 8.566 8.728 -0.162 RESID 24 (R): N 118.904 118.904 120.123 -1.219 RESID 24 (R): HA 3.917 3.917 4.249 -0.332 RESID 24 (R): H 7.386 7.386 8.105 -0.719 RESID 25 (G): N 110.468 110.468 107.640 2.828 RESID 25 (G): H 9.232 9.232 7.807 1.425 RESID 26 (C): N 122.353 122.353 124.688 -2.335 RESID 26 (C): HA 4.879 4.879 4.611 0.268 RESID 26 (C): H 8.462 8.462 8.186 0.276 RESID 27 (I): N 130.221 130.221 126.452 3.769 RESID 27 (I): HA 4.560 4.560 4.263 0.297 RESID 27 (I): H 8.866 8.866 8.258 0.608 RESID 28 (C): N 127.575 127.575 128.575 -1.000 RESID 28 (C): HA 4.990 4.990 4.777 0.213 RESID 28 (C): H 8.991 8.991 8.214 0.777 RESID 29 (S): N 116.957 116.957 116.608 0.349 RESID 29 (S): HA 4.604 4.604 4.676 -0.072 RESID 29 (S): H 8.818 8.818 8.488 0.330 RESID 30 (I): N 120.076 120.076 122.016 -1.940 RESID 30 (I): HA 4.129 4.129 3.883 0.246 RESID 30 (I): H 8.649 8.649 8.484 0.165 RESID 31 (M): N 121.623 121.623 117.789 3.834 RESID 31 (M): HA 4.488 4.488 4.720 -0.232 RESID 31 (M): H 8.074 8.074 7.996 0.078 RESID 32 (G): N 107.202 107.202 108.919 -1.717 RESID 32 (G): H 8.233 8.233 7.970 0.263 RESID 33 (T): N 109.666 109.666 112.004 -2.338 RESID 33 (T): HA 4.618 4.618 4.507 0.111 RESID 33 (T): H 7.514 7.514 7.946 -0.432 RESID 34 (N): N 118.499 118.499 118.466 0.033 RESID 34 (N): HA 4.471 4.471 4.755 -0.284 RESID 34 (N): H 8.750 8.750 8.115 0.635 RESID 35 (C): N 119.713 119.713 119.854 -0.141 RESID 35 (C): HA 5.085 5.085 4.282 0.803 RESID 35 (C): H 8.374 8.374 8.387 -0.013 RESID 36 (E): N 122.063 122.063 123.461 -1.398 RESID 36 (E): HA 5.088 5.088 4.532 0.556 RESID 36 (E): H 8.712 8.712 8.418 0.294 RESID 37 (C): N 120.788 120.788 127.306 -6.518 RESID 37 (C): HA 5.218 5.218 4.426 0.792 RESID 37 (C): H 8.939 8.939 9.130 -0.191 RESID 38 (K): N 127.824 127.824 128.923 -1.099 RESID 38 (K): HA 5.217 5.217 4.701 0.516 RESID 38 (K): H 8.089 8.089 8.749 -0.660 RESID 39 (P): HA 4.586 4.586 4.101 0.485 RESID 40 (R): N 124.448 124.448 116.384 8.064 RESID 40 (R): HA 3.902 3.902 4.645 -0.743 RESID 40 (R): H 8.052 8.052 8.103 -0.051 RESID 41 (L): N 118.966 118.966 119.483 -0.517 RESID 41 (L): HA 3.826 3.826 5.017 -1.191 RESID 41 (L): H 8.705 8.705 8.345 0.360 RESID 42 (I): N 133.826 133.826 114.719 19.107 RESID 42 (I): HA 4.338 4.338 4.335 0.003 RESID 42 (I): H 8.224 8.224 8.167 0.057 RESID 43 (M): N 117.955 117.955 121.424 -3.469 RESID 43 (M): HA 4.055 4.055 4.565 -0.510 RESID 43 (M): H 8.223 8.223 7.670 0.553 RESID 44 (E): N 116.395 116.395 123.022 -6.627 RESID 44 (E): HA 4.323 4.323 4.012 0.311 RESID 44 (E): H 8.601 8.601 8.914 -0.313 RESID 45 (G): N 110.336 110.336 105.392 4.944 RESID 45 (G): H 8.189 8.189 8.124 0.065 RESID 46 (L): N 116.745 116.745 121.560 -4.815 RESID 46 (L): HA 4.362 4.362 4.658 -0.296 RESID 46 (L): H 7.731 7.731 8.437 -0.706 RESID 47 (G): N 104.013 104.013 104.188 -0.175 RESID 47 (G): H 7.696 7.696 8.239 -0.543 RESID 48 (L): N 118.143 118.143 120.162 -2.019 RESID 48 (L): HA 4.248 4.248 4.988 -0.740 RESID 48 (L): H 8.123 8.123 8.138 -0.015 N HA C CA CB H RESID 3 (K): -1.616 -0.221 ----- ----- ----- -0.111 RESID 4 (K): 4.254 -0.357 ----- ----- ----- 0.737 RESID 5 (C): -0.112 0.951 ----- ----- ----- -0.638 RESID 6 (I): 3.381 0.435 ----- ----- ----- 0.873 RESID 7 (A): 14.841 0.198 ----- ----- ----- 0.214 RESID 8 (K): -0.878 0.022 ----- ----- ----- -0.837 RESID 9 (D): 16.907 -0.217 ----- ----- ----- 1.058 RESID 10 (Y): 3.729 -0.050 ----- ----- ----- 0.221 RESID 11 (G): -5.576 ----- ----- ----- ----- -0.170 RESID 12 (R): 2.421 -0.113 ----- ----- ----- -0.234 RESID 13 (C): 1.799 0.139 ----- ----- ----- -0.719 RESID 14 (K): -0.275 -0.190 ----- ----- ----- 0.983 RESID 15 (W): 2.342 0.012 ----- ----- ----- -0.272 RESID 16 (G): 11.792 ----- ----- ----- ----- 0.746 RESID 17 (G): -1.789 ----- ----- ----- ----- -0.182 RESID 18 (T): 4.661 -0.276 ----- ----- ----- 0.223 RESID 19 (P): ----- 0.320 ----- ----- ----- ----- RESID 20 (C): 1.984 0.256 ----- ----- ----- 0.797 RESID 21 (C): -3.698 0.381 ----- ----- ----- -0.291 RESID 22 (R): -4.495 0.048 ----- ----- ----- -0.627 RESID 23 (G): -5.572 ----- ----- ----- ----- -0.162 RESID 24 (R): -1.219 -0.332 ----- ----- ----- -0.719 RESID 25 (G): 2.828 ----- ----- ----- ----- 1.425 RESID 26 (C): -2.335 0.268 ----- ----- ----- 0.276 RESID 27 (I): 3.769 0.297 ----- ----- ----- 0.608 RESID 28 (C): -1.000 0.213 ----- ----- ----- 0.777 RESID 29 (S): 0.349 -0.072 ----- ----- ----- 0.330 RESID 30 (I): -1.940 0.246 ----- ----- ----- 0.165 RESID 31 (M): 3.834 -0.232 ----- ----- ----- 0.078 RESID 32 (G): -1.717 ----- ----- ----- ----- 0.263 RESID 33 (T): -2.338 0.111 ----- ----- ----- -0.432 RESID 34 (N): 0.033 -0.284 ----- ----- ----- 0.635 RESID 35 (C): -0.141 0.803 ----- ----- ----- -0.013 RESID 36 (E): -1.398 0.556 ----- ----- ----- 0.294 RESID 37 (C): -6.518 0.792 ----- ----- ----- -0.191 RESID 38 (K): -1.099 0.516 ----- ----- ----- -0.660 RESID 39 (P): ----- 0.485 ----- ----- ----- ----- RESID 40 (R): 8.064 -0.743 ----- ----- ----- -0.051 RESID 41 (L): -0.517 -1.191 ----- ----- ----- 0.360 RESID 42 (I): 19.107 0.003 ----- ----- ----- 0.057 RESID 43 (M): -3.469 -0.510 ----- ----- ----- 0.553 RESID 44 (E): -6.627 0.311 ----- ----- ----- -0.313 RESID 45 (G): 4.944 ----- ----- ----- ----- 0.065 RESID 46 (L): -4.815 -0.296 ----- ----- ----- -0.706 RESID 47 (G): -0.175 ----- ----- ----- ----- -0.543 RESID 48 (L): -2.019 -0.740 ----- ----- ----- -0.015 DATA CS_STAT_INFO N RMS: 5.720 ppm Count: 45 Average Difference: -1.101 +/- 5.677 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 55 Average Difference: 0.002 +/- 0.423 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: 0.545 ppm Count: 45 Average Difference: -0.086 +/- 0.544 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.044 123.044 120.228 2.816 RESID 2 (K): HA 3.971 3.971 4.417 -0.446 RESID 2 (K): H 8.401 8.401 8.373 0.028 RESID 3 (K): N 118.874 118.874 118.761 0.113 RESID 3 (K): HA 4.332 4.332 3.935 0.397 RESID 3 (K): H 8.269 8.269 8.244 0.025 RESID 4 (K): N 124.043 124.043 118.146 5.897 RESID 4 (K): HA 4.349 4.349 4.562 -0.213 RESID 4 (K): H 8.395 8.395 8.514 -0.119 RESID 5 (C): N 115.251 115.251 116.649 -1.398 RESID 5 (C): HA 5.047 5.047 5.165 -0.118 RESID 5 (C): H 7.921 7.921 8.027 -0.106 RESID 6 (I): N 120.706 120.706 118.764 1.942 RESID 6 (I): HA 4.763 4.763 4.522 0.241 RESID 6 (I): H 9.211 9.211 8.284 0.927 RESID 7 (A): N 136.854 136.854 123.148 13.706 RESID 7 (A): HA 3.977 3.977 4.672 -0.695 RESID 7 (A): H 8.798 8.798 8.447 0.351 RESID 8 (K): N 118.663 118.663 118.839 -0.176 RESID 8 (K): HA 4.102 4.102 4.237 -0.135 RESID 8 (K): H 7.300 7.300 8.258 -0.958 RESID 9 (D): N 133.072 133.072 117.065 16.007 RESID 9 (D): HA 3.974 3.974 4.018 -0.044 RESID 9 (D): H 9.197 9.197 8.383 0.814 RESID 10 (Y): N 120.909 120.909 122.569 -1.660 RESID 10 (Y): HA 4.036 4.036 4.198 -0.162 RESID 10 (Y): H 8.557 8.557 8.383 0.174 RESID 11 (G): N 104.832 104.832 107.027 -2.195 RESID 11 (G): H 7.958 7.958 8.154 -0.196 RESID 12 (R): N 122.926 122.926 125.096 -2.170 RESID 12 (R): HA 4.555 4.555 4.433 0.122 RESID 12 (R): H 8.266 8.266 8.451 -0.185 RESID 13 (C): N 119.507 119.507 120.829 -1.322 RESID 13 (C): HA 5.019 5.019 4.681 0.338 RESID 13 (C): H 7.692 7.692 8.074 -0.382 RESID 14 (K): N 119.666 119.666 119.688 -0.022 RESID 14 (K): HA 4.577 4.577 3.971 0.606 RESID 14 (K): H 9.093 9.093 7.929 1.164 RESID 15 (W): N 129.454 129.454 122.961 6.493 RESID 15 (W): HA 4.474 4.474 4.639 -0.165 RESID 15 (W): H 9.088 9.088 8.053 1.035 RESID 16 (G): N 115.369 115.369 107.316 8.053 RESID 16 (G): H 8.745 8.745 8.229 0.516 RESID 17 (G): N 108.088 108.088 109.009 -0.921 RESID 17 (G): H 7.809 7.809 7.776 0.033 RESID 18 (T): N 121.094 121.094 114.684 6.410 RESID 18 (T): HA 4.330 4.330 4.514 -0.184 RESID 18 (T): H 8.187 8.187 7.835 0.352 RESID 19 (P): HA 4.512 4.512 4.414 0.098 RESID 20 (C): N 119.243 119.243 118.045 1.198 RESID 20 (C): HA 4.760 4.760 4.681 0.079 RESID 20 (C): H 8.910 8.910 8.384 0.526 RESID 21 (C): N 119.815 119.815 124.844 -5.029 RESID 21 (C): HA 4.649 4.649 4.170 0.479 RESID 21 (C): H 8.559 8.559 8.844 -0.285 RESID 22 (R): N 117.375 117.375 121.605 -4.230 RESID 22 (R): HA 4.344 4.344 4.207 0.137 RESID 22 (R): H 7.922 7.922 8.164 -0.242 RESID 23 (G): N 107.052 107.052 106.329 0.723 RESID 23 (G): H 8.566 8.566 7.580 0.986 RESID 24 (R): N 118.904 118.904 119.131 -0.227 RESID 24 (R): HA 3.917 3.917 4.544 -0.627 RESID 24 (R): H 7.386 7.386 7.952 -0.566 RESID 25 (G): N 110.468 110.468 111.593 -1.125 RESID 25 (G): H 9.232 9.232 8.022 1.210 RESID 26 (C): N 122.353 122.353 124.753 -2.400 RESID 26 (C): HA 4.879 4.879 4.913 -0.034 RESID 26 (C): H 8.462 8.462 8.339 0.123 RESID 27 (I): N 130.221 130.221 126.522 3.699 RESID 27 (I): HA 4.560 4.560 4.811 -0.251 RESID 27 (I): H 8.866 8.866 7.981 0.885 RESID 28 (C): N 127.575 127.575 124.327 3.248 RESID 28 (C): HA 4.990 4.990 5.132 -0.142 RESID 28 (C): H 8.991 8.991 8.603 0.388 RESID 29 (S): N 116.957 116.957 115.596 1.361 RESID 29 (S): HA 4.604 4.604 4.649 -0.045 RESID 29 (S): H 8.818 8.818 8.375 0.443 RESID 30 (I): N 120.076 120.076 122.214 -2.138 RESID 30 (I): HA 4.129 4.129 3.885 0.244 RESID 30 (I): H 8.649 8.649 8.567 0.082 RESID 31 (M): N 121.623 121.623 118.475 3.148 RESID 31 (M): HA 4.488 4.488 4.623 -0.135 RESID 31 (M): H 8.074 8.074 8.169 -0.095 RESID 32 (G): N 107.202 107.202 108.238 -1.036 RESID 32 (G): H 8.233 8.233 8.030 0.203 RESID 33 (T): N 109.666 109.666 111.974 -2.308 RESID 33 (T): HA 4.618 4.618 4.361 0.257 RESID 33 (T): H 7.514 7.514 7.757 -0.243 RESID 34 (N): N 118.499 118.499 121.620 -3.121 RESID 34 (N): HA 4.471 4.471 4.890 -0.419 RESID 34 (N): H 8.750 8.750 8.379 0.371 RESID 35 (C): N 119.713 119.713 120.051 -0.338 RESID 35 (C): HA 5.085 5.085 4.626 0.459 RESID 35 (C): H 8.374 8.374 7.666 0.708 RESID 36 (E): N 122.063 122.063 125.168 -3.105 RESID 36 (E): HA 5.088 5.088 4.727 0.361 RESID 36 (E): H 8.712 8.712 9.101 -0.389 RESID 37 (C): N 120.788 120.788 122.357 -1.569 RESID 37 (C): HA 5.218 5.218 4.516 0.702 RESID 37 (C): H 8.939 8.939 9.088 -0.149 RESID 38 (K): N 127.824 127.824 126.805 1.019 RESID 38 (K): HA 5.217 5.217 5.191 0.026 RESID 38 (K): H 8.089 8.089 7.975 0.114 RESID 39 (P): HA 4.586 4.586 4.616 -0.030 RESID 40 (R): N 124.448 124.448 120.112 4.336 RESID 40 (R): HA 3.902 3.902 4.216 -0.314 RESID 40 (R): H 8.052 8.052 8.346 -0.294 RESID 41 (L): N 118.966 118.966 121.505 -2.539 RESID 41 (L): HA 3.826 3.826 4.161 -0.335 RESID 41 (L): H 8.705 8.705 8.630 0.075 RESID 42 (I): N 133.826 133.826 122.499 11.327 RESID 42 (I): HA 4.338 4.338 3.914 0.424 RESID 42 (I): H 8.224 8.224 8.310 -0.086 RESID 43 (M): N 117.955 117.955 118.412 -0.457 RESID 43 (M): HA 4.055 4.055 4.268 -0.213 RESID 43 (M): H 8.223 8.223 7.628 0.595 RESID 44 (E): N 116.395 116.395 121.436 -5.041 RESID 44 (E): HA 4.323 4.323 4.384 -0.061 RESID 44 (E): H 8.601 8.601 8.733 -0.132 RESID 45 (G): N 110.336 110.336 106.410 3.926 RESID 45 (G): H 8.189 8.189 8.129 0.060 RESID 46 (L): N 116.745 116.745 118.630 -1.885 RESID 46 (L): HA 4.362 4.362 3.967 0.395 RESID 46 (L): H 7.731 7.731 7.733 -0.002 RESID 47 (G): N 104.013 104.013 103.976 0.037 RESID 47 (G): H 7.696 7.696 7.971 -0.275 RESID 48 (L): N 118.143 118.143 119.707 -1.564 RESID 48 (L): HA 4.248 4.248 4.737 -0.489 RESID 48 (L): H 8.123 8.123 8.078 0.045 N HA C CA CB H RESID 3 (K): 0.113 0.397 ----- ----- ----- 0.025 RESID 4 (K): 5.897 -0.213 ----- ----- ----- -0.119 RESID 5 (C): -1.398 -0.118 ----- ----- ----- -0.106 RESID 6 (I): 1.942 0.241 ----- ----- ----- 0.927 RESID 7 (A): 13.706 -0.695 ----- ----- ----- 0.351 RESID 8 (K): -0.176 -0.135 ----- ----- ----- -0.958 RESID 9 (D): 16.007 -0.044 ----- ----- ----- 0.814 RESID 10 (Y): -1.660 -0.162 ----- ----- ----- 0.174 RESID 11 (G): -2.195 ----- ----- ----- ----- -0.196 RESID 12 (R): -2.170 0.122 ----- ----- ----- -0.185 RESID 13 (C): -1.322 0.338 ----- ----- ----- -0.382 RESID 14 (K): -0.022 0.606 ----- ----- ----- 1.164 RESID 15 (W): 6.493 -0.165 ----- ----- ----- 1.035 RESID 16 (G): 8.053 ----- ----- ----- ----- 0.516 RESID 17 (G): -0.921 ----- ----- ----- ----- 0.033 RESID 18 (T): 6.410 -0.184 ----- ----- ----- 0.352 RESID 19 (P): ----- 0.098 ----- ----- ----- ----- RESID 20 (C): 1.198 0.079 ----- ----- ----- 0.526 RESID 21 (C): -5.029 0.479 ----- ----- ----- -0.285 RESID 22 (R): -4.230 0.137 ----- ----- ----- -0.242 RESID 23 (G): 0.723 ----- ----- ----- ----- 0.986 RESID 24 (R): -0.227 -0.627 ----- ----- ----- -0.566 RESID 25 (G): -1.125 ----- ----- ----- ----- 1.210 RESID 26 (C): -2.400 -0.034 ----- ----- ----- 0.123 RESID 27 (I): 3.699 -0.251 ----- ----- ----- 0.885 RESID 28 (C): 3.248 -0.142 ----- ----- ----- 0.388 RESID 29 (S): 1.361 -0.045 ----- ----- ----- 0.443 RESID 30 (I): -2.138 0.244 ----- ----- ----- 0.082 RESID 31 (M): 3.148 -0.135 ----- ----- ----- -0.095 RESID 32 (G): -1.036 ----- ----- ----- ----- 0.203 RESID 33 (T): -2.308 0.257 ----- ----- ----- -0.243 RESID 34 (N): -3.121 -0.419 ----- ----- ----- 0.371 RESID 35 (C): -0.338 0.459 ----- ----- ----- 0.708 RESID 36 (E): -3.105 0.361 ----- ----- ----- -0.389 RESID 37 (C): -1.569 0.702 ----- ----- ----- -0.149 RESID 38 (K): 1.019 0.026 ----- ----- ----- 0.114 RESID 39 (P): ----- -0.030 ----- ----- ----- ----- RESID 40 (R): 4.336 -0.314 ----- ----- ----- -0.294 RESID 41 (L): -2.539 -0.335 ----- ----- ----- 0.075 RESID 42 (I): 11.327 0.424 ----- ----- ----- -0.086 RESID 43 (M): -0.457 -0.213 ----- ----- ----- 0.595 RESID 44 (E): -5.041 -0.061 ----- ----- ----- -0.132 RESID 45 (G): 3.926 ----- ----- ----- ----- 0.060 RESID 46 (L): -1.885 0.395 ----- ----- ----- -0.002 RESID 47 (G): 0.037 ----- ----- ----- ----- -0.275 RESID 48 (L): -1.564 -0.489 ----- ----- ----- 0.045 DATA CS_STAT_INFO N RMS: 4.663 ppm Count: 45 Average Difference: -1.055 +/- 4.593 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 55 Average Difference: 0.036 +/- 0.345 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: 0.505 ppm Count: 45 Average Difference: -0.167 +/- 0.482 ppm