For BMRB entry 19832: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 122.787 1.599 RESID 2 (K): HA 4.384 4.384 4.612 -0.228 RESID 2 (K): CB 32.959 32.959 34.105 -1.146 RESID 2 (K): H 9.052 9.052 7.990 1.062 RESID 3 (T): N 116.039 116.039 119.662 -3.623 RESID 3 (T): HA 4.216 4.216 4.143 0.073 RESID 3 (T): CB 68.928 68.928 68.759 0.169 RESID 3 (T): H 8.478 8.478 8.881 -0.403 RESID 4 (I): N 121.132 121.132 118.570 2.562 RESID 4 (I): HA 4.110 4.110 3.960 0.150 RESID 4 (I): CA 63.572 63.572 63.797 -0.225 RESID 4 (I): CB 37.954 37.954 36.826 1.128 RESID 4 (I): H 8.556 8.556 7.841 0.715 RESID 5 (L): N 119.569 119.569 121.029 -1.460 RESID 5 (L): HA 4.186 4.186 3.936 0.250 RESID 5 (L): CA 57.218 57.218 58.294 -1.077 RESID 5 (L): CB 41.080 41.080 41.072 0.008 RESID 5 (L): H 7.935 7.935 8.418 -0.483 RESID 6 (R): HA 4.127 4.127 3.956 0.171 RESID 6 (R): CA 58.711 58.711 58.950 -0.239 RESID 6 (R): CB 29.687 29.687 29.806 -0.119 RESID 6 (R): H 8.008 8.008 7.799 0.209 RESID 7 (F): N 118.637 118.637 117.180 1.457 RESID 7 (F): HA 4.478 4.478 4.394 0.084 RESID 7 (F): CB 39.113 39.113 38.820 0.293 RESID 7 (F): H 7.948 7.948 7.781 0.167 RESID 8 (V): N 116.441 116.441 121.014 -4.573 RESID 8 (V): HA 3.893 3.893 3.745 0.148 RESID 8 (V): CA 64.965 64.965 65.309 -0.344 RESID 8 (V): CB 31.865 31.865 31.768 0.097 RESID 8 (V): H 8.014 8.014 8.065 -0.051 RESID 9 (A): N 121.442 121.442 120.683 0.759 RESID 9 (A): HA 4.228 4.228 4.117 0.111 RESID 9 (A): CA 54.467 54.467 54.910 -0.443 RESID 9 (A): CB 18.479 18.479 18.189 0.290 RESID 9 (A): H 8.083 8.083 8.477 -0.394 RESID 10 (G): N 104.589 104.589 105.384 -0.795 RESID 10 (G): CA 44.663 44.663 45.904 -1.241 RESID 10 (G): H 8.134 8.134 8.019 0.115 RESID 11 (Y): N 118.591 118.591 123.314 -4.723 RESID 11 (Y): HA 4.323 4.323 4.115 0.208 RESID 11 (Y): H 8.006 8.006 7.431 0.575 RESID 12 (D): N 119.339 119.339 117.068 2.271 RESID 12 (D): HA 4.609 4.609 3.963 0.646 RESID 12 (D): CB 38.089 38.089 40.748 -2.659 RESID 12 (D): H 8.414 8.414 7.750 0.664 RESID 13 (I): N 119.097 119.097 118.292 0.805 RESID 13 (I): HA 3.994 3.994 3.965 0.029 RESID 13 (I): CA 63.147 63.147 61.173 1.974 RESID 13 (I): CB 38.484 38.484 37.270 1.214 RESID 13 (I): H 8.156 8.156 7.451 0.705 RESID 14 (A): N 123.581 123.581 123.886 -0.305 RESID 14 (A): HA 4.238 4.238 4.078 0.160 RESID 14 (A): CA 53.618 53.618 54.975 -1.357 RESID 14 (A): CB 18.817 18.817 18.161 0.656 RESID 14 (A): H 8.274 8.274 8.314 -0.040 RESID 15 (S): N 112.583 112.583 112.946 -0.363 RESID 15 (S): HA 4.299 4.299 4.148 0.151 RESID 15 (S): CA 59.441 59.441 60.819 -1.378 RESID 15 (S): CB 63.403 63.403 63.040 0.363 RESID 15 (S): H 8.061 8.061 7.897 0.164 RESID 16 (H): N 120.408 120.408 118.159 2.249 RESID 16 (H): HA 4.696 4.696 4.554 0.142 RESID 16 (H): CB 28.483 28.483 30.264 -1.781 RESID 16 (H): H 8.159 8.159 7.290 0.869 RESID 17 (K): N 120.845 120.845 119.657 1.188 RESID 17 (K): HA 4.325 4.325 4.216 0.109 RESID 17 (K): CA 56.682 56.682 58.038 -1.356 RESID 17 (K): CB 32.996 32.996 33.296 -0.300 RESID 17 (K): H 8.080 8.080 8.194 -0.114 RESID 18 (K): N 121.661 121.661 117.243 4.418 RESID 18 (K): HA 4.333 4.333 4.440 -0.107 RESID 18 (K): CA 56.579 56.579 55.795 0.784 RESID 18 (K): H 8.231 8.231 7.788 0.443 RESID 19 (K): N 122.316 122.316 123.736 -1.420 RESID 19 (K): HA 4.401 4.401 4.566 -0.165 RESID 19 (K): CA 56.600 56.600 56.505 0.095 RESID 19 (K): CB 32.973 32.973 32.561 0.412 RESID 19 (K): H 8.392 8.392 8.378 0.014 RESID 20 (T): N 113.974 113.974 117.290 -3.316 RESID 20 (T): HA 4.405 4.405 4.508 -0.103 RESID 20 (T): CA 61.680 61.680 62.230 -0.550 RESID 20 (T): CB 69.817 69.817 69.373 0.444 RESID 20 (T): H 8.085 8.085 8.237 -0.152 RESID 21 (G): N 110.706 110.706 110.787 -0.081 RESID 21 (G): CA 45.310 45.310 45.293 0.017 RESID 21 (G): H 8.360 8.360 8.329 0.031 RESID 22 (G): N 107.728 107.728 109.811 -2.083 RESID 22 (G): CA 45.175 45.175 44.957 0.218 RESID 22 (G): H 8.146 8.146 7.760 0.386 RESID 23 (Y): N 119.224 119.224 120.223 -0.999 RESID 23 (Y): HA 4.507 4.507 5.012 -0.505 RESID 23 (Y): H 7.870 7.870 7.715 0.155 RESID 24 (P): HA 4.381 4.381 4.412 -0.031 RESID 24 (P): CA 64.447 64.447 65.075 -0.628 RESID 24 (P): CB 31.516 31.516 32.145 -0.629 RESID 25 (W): HA 4.386 4.386 4.949 -0.563 RESID 25 (W): CA 57.752 57.752 57.277 0.475 RESID 25 (W): CB 28.488 28.488 29.883 -1.395 RESID 25 (W): H 6.924 6.924 7.942 -1.018 RESID 26 (E): N 119.971 119.971 122.208 -2.237 RESID 26 (E): HA 4.453 4.453 4.037 0.416 RESID 26 (E): CA 55.645 55.645 55.033 0.612 RESID 26 (E): CB 28.805 28.805 28.000 0.805 RESID 26 (E): H 7.653 7.653 7.627 0.026 RESID 27 (R): N 120.787 120.787 123.491 -2.704 RESID 27 (R): HA 4.357 4.357 4.298 0.059 RESID 27 (R): CA 56.406 56.406 56.566 -0.160 RESID 27 (R): CB 30.763 30.763 30.681 0.082 RESID 27 (R): H 8.162 8.162 7.699 0.463 RESID 28 (G): N 109.282 109.282 107.312 1.970 RESID 28 (G): H 8.483 8.483 7.559 0.924 RESID 29 (K): N 120.396 120.396 119.914 0.482 RESID 29 (K): HA 4.403 4.403 4.186 0.217 RESID 29 (K): CA 55.875 55.875 56.900 -1.025 RESID 29 (K): CB 33.293 33.293 33.136 0.157 RESID 29 (K): H 8.112 8.112 8.037 0.075 N HA C CA CB H RESID 3 (T): -3.623 0.073 ----- ----- 0.169 -0.403 RESID 4 (I): 2.562 0.150 ----- -0.225 1.128 0.715 RESID 5 (L): -1.460 0.250 ----- -1.077 0.008 -0.483 RESID 6 (R): ----- 0.171 ----- -0.239 -0.119 0.209 RESID 7 (F): 1.457 0.084 ----- ----- 0.293 0.167 RESID 8 (V): -4.573 0.148 ----- -0.344 0.097 -0.051 RESID 9 (A): 0.759 0.111 ----- -0.443 0.290 -0.394 RESID 10 (G): -0.795 ----- ----- -1.241 ----- 0.115 RESID 11 (Y): -4.723 0.208 ----- ----- ----- 0.575 RESID 12 (D): 2.271 0.646 ----- ----- -2.659 0.664 RESID 13 (I): 0.805 0.029 ----- 1.974 1.214 0.705 RESID 14 (A): -0.305 0.160 ----- -1.357 0.656 -0.040 RESID 15 (S): -0.363 0.151 ----- -1.378 0.363 0.164 RESID 16 (H): 2.249 0.142 ----- ----- -1.781 0.869 RESID 17 (K): 1.188 0.109 ----- -1.356 -0.300 -0.114 RESID 18 (K): 4.418 -0.107 ----- 0.784 ----- 0.443 RESID 19 (K): -1.420 -0.165 ----- 0.095 0.412 0.014 RESID 20 (T): -3.316 -0.103 ----- -0.550 0.444 -0.152 RESID 21 (G): -0.081 ----- ----- 0.017 ----- 0.031 RESID 22 (G): -2.083 ----- ----- 0.218 ----- 0.386 RESID 23 (Y): -0.999 -0.505 ----- ----- ----- 0.155 RESID 24 (P): ----- -0.031 ----- -0.628 -0.629 ----- RESID 25 (W): ----- -0.563 ----- 0.475 -1.395 -1.018 RESID 26 (E): -2.237 0.416 ----- 0.612 0.805 0.026 RESID 27 (R): -2.704 0.059 ----- -0.160 0.082 0.463 RESID 28 (G): 1.970 ----- ----- ----- ----- 0.924 RESID 29 (K): 0.482 0.217 ----- -1.025 0.157 0.075 DATA CS_STAT_INFO N RMS: 2.347 ppm Count: 25 Average Difference: 0.357 +/- 2.368 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 32 Average Difference: -0.065 +/- 0.234 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: 0.884 ppm Count: 20 Average Difference: 0.292 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 21 Average Difference: 0.091 +/- 0.959 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 27 Average Difference: -0.189 +/- 0.475 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 123.382 1.004 RESID 2 (K): HA 4.384 4.384 4.642 -0.258 RESID 2 (K): CB 32.959 32.959 34.088 -1.129 RESID 2 (K): H 9.052 9.052 8.285 0.767 RESID 3 (T): N 116.039 116.039 120.107 -4.068 RESID 3 (T): HA 4.216 4.216 4.115 0.101 RESID 3 (T): CB 68.928 68.928 68.839 0.089 RESID 3 (T): H 8.478 8.478 8.956 -0.478 RESID 4 (I): N 121.132 121.132 118.655 2.477 RESID 4 (I): HA 4.110 4.110 3.967 0.143 RESID 4 (I): CA 63.572 63.572 63.832 -0.260 RESID 4 (I): CB 37.954 37.954 36.834 1.120 RESID 4 (I): H 8.556 8.556 7.870 0.686 RESID 5 (L): N 119.569 119.569 121.052 -1.483 RESID 5 (L): HA 4.186 4.186 3.946 0.240 RESID 5 (L): CA 57.218 57.218 58.290 -1.072 RESID 5 (L): CB 41.080 41.080 41.079 0.001 RESID 5 (L): H 7.935 7.935 8.423 -0.488 RESID 6 (R): HA 4.127 4.127 3.954 0.173 RESID 6 (R): CA 58.711 58.711 58.944 -0.233 RESID 6 (R): CB 29.687 29.687 29.786 -0.099 RESID 6 (R): H 8.008 8.008 7.805 0.203 RESID 7 (F): N 118.637 118.637 117.559 1.078 RESID 7 (F): HA 4.478 4.478 4.379 0.099 RESID 7 (F): CB 39.113 39.113 38.908 0.205 RESID 7 (F): H 7.948 7.948 7.767 0.181 RESID 8 (V): N 116.441 116.441 120.769 -4.328 RESID 8 (V): HA 3.893 3.893 3.676 0.217 RESID 8 (V): CA 64.965 64.965 65.652 -0.687 RESID 8 (V): CB 31.865 31.865 31.836 0.029 RESID 8 (V): H 8.014 8.014 8.099 -0.085 RESID 9 (A): N 121.442 121.442 120.655 0.787 RESID 9 (A): HA 4.228 4.228 4.095 0.133 RESID 9 (A): CA 54.467 54.467 54.823 -0.356 RESID 9 (A): CB 18.479 18.479 18.232 0.247 RESID 9 (A): H 8.083 8.083 8.516 -0.433 RESID 10 (G): N 104.589 104.589 105.268 -0.679 RESID 10 (G): CA 44.663 44.663 45.777 -1.114 RESID 10 (G): H 8.134 8.134 7.918 0.216 RESID 11 (Y): N 118.591 118.591 123.442 -4.851 RESID 11 (Y): HA 4.323 4.323 4.107 0.216 RESID 11 (Y): H 8.006 8.006 7.607 0.399 RESID 12 (D): N 119.339 119.339 118.038 1.301 RESID 12 (D): HA 4.609 4.609 4.131 0.478 RESID 12 (D): CB 38.089 38.089 40.690 -2.601 RESID 12 (D): H 8.414 8.414 7.855 0.559 RESID 13 (I): N 119.097 119.097 118.216 0.881 RESID 13 (I): HA 3.994 3.994 3.946 0.048 RESID 13 (I): CA 63.147 63.147 61.835 1.312 RESID 13 (I): CB 38.484 38.484 37.535 0.950 RESID 13 (I): H 8.156 8.156 7.503 0.653 RESID 14 (A): N 123.581 123.581 123.068 0.513 RESID 14 (A): HA 4.238 4.238 4.111 0.127 RESID 14 (A): CA 53.618 53.618 54.920 -1.302 RESID 14 (A): CB 18.817 18.817 18.085 0.732 RESID 14 (A): H 8.274 8.274 8.338 -0.064 RESID 15 (S): N 112.583 112.583 112.320 0.263 RESID 15 (S): HA 4.299 4.299 4.065 0.234 RESID 15 (S): CA 59.441 59.441 60.804 -1.363 RESID 15 (S): CB 63.403 63.403 63.009 0.394 RESID 15 (S): H 8.061 8.061 7.915 0.146 RESID 16 (H): N 120.408 120.408 117.804 2.604 RESID 16 (H): HA 4.696 4.696 4.502 0.194 RESID 16 (H): CB 28.483 28.483 30.285 -1.802 RESID 16 (H): H 8.159 8.159 7.700 0.459 RESID 17 (K): N 120.845 120.845 119.931 0.914 RESID 17 (K): HA 4.325 4.325 4.246 0.079 RESID 17 (K): CA 56.682 56.682 58.138 -1.456 RESID 17 (K): CB 32.996 32.996 33.315 -0.319 RESID 17 (K): H 8.080 8.080 7.656 0.424 RESID 18 (K): N 121.661 121.661 116.618 5.043 RESID 18 (K): HA 4.333 4.333 4.462 -0.129 RESID 18 (K): CA 56.579 56.579 56.099 0.480 RESID 18 (K): H 8.231 8.231 7.849 0.382 RESID 19 (K): N 122.316 122.316 124.250 -1.934 RESID 19 (K): HA 4.401 4.401 4.598 -0.197 RESID 19 (K): CA 56.600 56.600 56.481 0.119 RESID 19 (K): CB 32.973 32.973 31.985 0.988 RESID 19 (K): H 8.392 8.392 8.468 -0.076 RESID 20 (T): N 113.974 113.974 116.650 -2.676 RESID 20 (T): HA 4.405 4.405 4.459 -0.054 RESID 20 (T): CA 61.680 61.680 62.128 -0.448 RESID 20 (T): CB 69.817 69.817 69.614 0.203 RESID 20 (T): H 8.085 8.085 8.366 -0.281 RESID 21 (G): N 110.706 110.706 110.777 -0.071 RESID 21 (G): CA 45.310 45.310 44.499 0.811 RESID 21 (G): H 8.360 8.360 8.247 0.113 RESID 22 (G): N 107.728 107.728 111.181 -3.453 RESID 22 (G): CA 45.175 45.175 44.970 0.205 RESID 22 (G): H 8.146 8.146 8.072 0.074 RESID 23 (Y): N 119.224 119.224 120.665 -1.441 RESID 23 (Y): HA 4.507 4.507 4.878 -0.371 RESID 23 (Y): H 7.870 7.870 7.694 0.176 RESID 24 (P): HA 4.381 4.381 4.405 -0.024 RESID 24 (P): CA 64.447 64.447 65.100 -0.653 RESID 24 (P): CB 31.516 31.516 32.167 -0.651 RESID 25 (W): HA 4.386 4.386 4.943 -0.557 RESID 25 (W): CA 57.752 57.752 57.286 0.466 RESID 25 (W): CB 28.488 28.488 29.901 -1.413 RESID 25 (W): H 6.924 6.924 7.985 -1.061 RESID 26 (E): N 119.971 119.971 122.417 -2.446 RESID 26 (E): HA 4.453 4.453 4.042 0.411 RESID 26 (E): CA 55.645 55.645 55.080 0.565 RESID 26 (E): CB 28.805 28.805 27.944 0.861 RESID 26 (E): H 7.653 7.653 7.632 0.021 RESID 27 (R): N 120.787 120.787 122.793 -2.006 RESID 27 (R): HA 4.357 4.357 4.214 0.143 RESID 27 (R): CA 56.406 56.406 56.645 -0.240 RESID 27 (R): CB 30.763 30.763 30.919 -0.156 RESID 27 (R): H 8.162 8.162 7.684 0.478 RESID 28 (G): N 109.282 109.282 106.230 3.052 RESID 28 (G): H 8.483 8.483 7.483 1.000 RESID 29 (K): N 120.396 120.396 117.898 2.498 RESID 29 (K): HA 4.403 4.403 4.487 -0.084 RESID 29 (K): CA 55.875 55.875 56.312 -0.437 RESID 29 (K): CB 33.293 33.293 33.122 0.171 RESID 29 (K): H 8.112 8.112 8.509 -0.397 N HA C CA CB H RESID 3 (T): -4.068 0.101 ----- ----- 0.089 -0.478 RESID 4 (I): 2.477 0.143 ----- -0.260 1.120 0.686 RESID 5 (L): -1.483 0.240 ----- -1.072 0.001 -0.488 RESID 6 (R): ----- 0.173 ----- -0.233 -0.099 0.203 RESID 7 (F): 1.078 0.099 ----- ----- 0.205 0.181 RESID 8 (V): -4.328 0.217 ----- -0.687 0.029 -0.085 RESID 9 (A): 0.787 0.133 ----- -0.356 0.247 -0.433 RESID 10 (G): -0.679 ----- ----- -1.114 ----- 0.216 RESID 11 (Y): -4.851 0.216 ----- ----- ----- 0.399 RESID 12 (D): 1.301 0.478 ----- ----- -2.601 0.559 RESID 13 (I): 0.881 0.048 ----- 1.312 0.950 0.653 RESID 14 (A): 0.513 0.127 ----- -1.302 0.732 -0.064 RESID 15 (S): 0.263 0.234 ----- -1.363 0.394 0.146 RESID 16 (H): 2.604 0.194 ----- ----- -1.802 0.459 RESID 17 (K): 0.914 0.079 ----- -1.456 -0.319 0.424 RESID 18 (K): 5.043 -0.129 ----- 0.480 ----- 0.382 RESID 19 (K): -1.934 -0.197 ----- 0.119 0.988 -0.076 RESID 20 (T): -2.676 -0.054 ----- -0.448 0.203 -0.281 RESID 21 (G): -0.071 ----- ----- 0.811 ----- 0.113 RESID 22 (G): -3.453 ----- ----- 0.205 ----- 0.074 RESID 23 (Y): -1.441 -0.371 ----- ----- ----- 0.176 RESID 24 (P): ----- -0.024 ----- -0.653 -0.651 ----- RESID 25 (W): ----- -0.557 ----- 0.466 -1.413 -1.061 RESID 26 (E): -2.446 0.411 ----- 0.565 0.861 0.021 RESID 27 (R): -2.006 0.143 ----- -0.240 -0.156 0.478 RESID 28 (G): 3.052 ----- ----- ----- ----- 1.000 RESID 29 (K): 2.498 -0.084 ----- -0.437 0.171 -0.397 DATA CS_STAT_INFO N RMS: 2.504 ppm Count: 25 Average Difference: 0.281 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 32 Average Difference: -0.033 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.802 ppm Count: 20 Average Difference: 0.283 +/- 0.770 ppm DATA CS_STAT_INFO CB RMS: 0.941 ppm Count: 21 Average Difference: 0.104 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 27 Average Difference: -0.132 +/- 0.459 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 123.344 1.042 RESID 2 (K): HA 4.384 4.384 4.214 0.170 RESID 2 (K): CB 32.959 32.959 32.661 0.298 RESID 2 (K): H 9.052 9.052 8.639 0.413 RESID 3 (T): N 116.039 116.039 119.762 -3.723 RESID 3 (T): HA 4.216 4.216 4.028 0.188 RESID 3 (T): CB 68.928 68.928 68.778 0.150 RESID 3 (T): H 8.478 8.478 8.712 -0.234 RESID 4 (I): N 121.132 121.132 117.840 3.292 RESID 4 (I): HA 4.110 4.110 3.929 0.181 RESID 4 (I): CA 63.572 63.572 63.880 -0.308 RESID 4 (I): CB 37.954 37.954 36.982 0.972 RESID 4 (I): H 8.556 8.556 7.841 0.715 RESID 5 (L): N 119.569 119.569 121.003 -1.434 RESID 5 (L): HA 4.186 4.186 3.939 0.247 RESID 5 (L): CA 57.218 57.218 58.290 -1.072 RESID 5 (L): CB 41.080 41.080 41.081 -0.001 RESID 5 (L): H 7.935 7.935 8.428 -0.493 RESID 6 (R): HA 4.127 4.127 3.949 0.178 RESID 6 (R): CA 58.711 58.711 58.865 -0.154 RESID 6 (R): CB 29.687 29.687 29.735 -0.048 RESID 6 (R): H 8.008 8.008 7.811 0.197 RESID 7 (F): N 118.637 118.637 117.140 1.497 RESID 7 (F): HA 4.478 4.478 4.383 0.095 RESID 7 (F): CB 39.113 39.113 38.787 0.326 RESID 7 (F): H 7.948 7.948 7.772 0.176 RESID 8 (V): N 116.441 116.441 120.992 -4.551 RESID 8 (V): HA 3.893 3.893 3.724 0.169 RESID 8 (V): CA 64.965 64.965 65.281 -0.316 RESID 8 (V): CB 31.865 31.865 31.767 0.098 RESID 8 (V): H 8.014 8.014 8.058 -0.044 RESID 9 (A): N 121.442 121.442 120.641 0.801 RESID 9 (A): HA 4.228 4.228 4.117 0.111 RESID 9 (A): CA 54.467 54.467 54.891 -0.424 RESID 9 (A): CB 18.479 18.479 18.190 0.289 RESID 9 (A): H 8.083 8.083 8.464 -0.381 RESID 10 (G): N 104.589 104.589 105.123 -0.534 RESID 10 (G): CA 44.663 44.663 45.876 -1.213 RESID 10 (G): H 8.134 8.134 8.031 0.103 RESID 11 (Y): N 118.591 118.591 123.679 -5.088 RESID 11 (Y): HA 4.323 4.323 4.160 0.163 RESID 11 (Y): H 8.006 8.006 7.485 0.521 RESID 12 (D): N 119.339 119.339 118.222 1.117 RESID 12 (D): HA 4.609 4.609 4.047 0.562 RESID 12 (D): CB 38.089 38.089 40.483 -2.394 RESID 12 (D): H 8.414 8.414 7.842 0.572 RESID 13 (I): N 119.097 119.097 117.857 1.240 RESID 13 (I): HA 3.994 3.994 3.949 0.045 RESID 13 (I): CA 63.147 63.147 61.319 1.828 RESID 13 (I): CB 38.484 38.484 37.260 1.224 RESID 13 (I): H 8.156 8.156 7.444 0.712 RESID 14 (A): N 123.581 123.581 122.659 0.922 RESID 14 (A): HA 4.238 4.238 4.205 0.033 RESID 14 (A): CA 53.618 53.618 54.743 -1.125 RESID 14 (A): CB 18.817 18.817 18.658 0.159 RESID 14 (A): H 8.274 8.274 8.101 0.173 RESID 15 (S): N 112.583 112.583 115.284 -2.701 RESID 15 (S): HA 4.299 4.299 4.151 0.148 RESID 15 (S): CA 59.441 59.441 61.018 -1.577 RESID 15 (S): CB 63.403 63.403 62.942 0.461 RESID 15 (S): H 8.061 8.061 7.897 0.164 RESID 16 (H): N 120.408 120.408 118.098 2.310 RESID 16 (H): HA 4.696 4.696 4.755 -0.059 RESID 16 (H): CB 28.483 28.483 29.735 -1.252 RESID 16 (H): H 8.159 8.159 7.703 0.456 RESID 17 (K): N 120.845 120.845 120.356 0.489 RESID 17 (K): HA 4.325 4.325 4.239 0.086 RESID 17 (K): CA 56.682 56.682 58.436 -1.754 RESID 17 (K): CB 32.996 32.996 33.380 -0.384 RESID 17 (K): H 8.080 8.080 7.897 0.183 RESID 18 (K): N 121.661 121.661 116.130 5.531 RESID 18 (K): HA 4.333 4.333 4.632 -0.299 RESID 18 (K): CA 56.579 56.579 55.549 1.030 RESID 18 (K): H 8.231 8.231 8.240 -0.009 RESID 19 (K): N 122.316 122.316 120.112 2.204 RESID 19 (K): HA 4.401 4.401 4.381 0.020 RESID 19 (K): CA 56.600 56.600 56.512 0.088 RESID 19 (K): CB 32.973 32.973 34.547 -1.574 RESID 19 (K): H 8.392 8.392 8.414 -0.022 RESID 20 (T): N 113.974 113.974 117.470 -3.496 RESID 20 (T): HA 4.405 4.405 4.405 0.000 RESID 20 (T): CA 61.680 61.680 61.469 0.211 RESID 20 (T): CB 69.817 69.817 67.360 2.457 RESID 20 (T): H 8.085 8.085 8.418 -0.333 RESID 21 (G): N 110.706 110.706 113.930 -3.224 RESID 21 (G): CA 45.310 45.310 45.292 0.018 RESID 21 (G): H 8.360 8.360 8.540 -0.180 RESID 22 (G): N 107.728 107.728 111.782 -4.054 RESID 22 (G): CA 45.175 45.175 44.624 0.551 RESID 22 (G): H 8.146 8.146 7.849 0.297 RESID 23 (Y): N 119.224 119.224 119.611 -0.387 RESID 23 (Y): HA 4.507 4.507 4.847 -0.340 RESID 23 (Y): H 7.870 7.870 7.574 0.296 RESID 24 (P): HA 4.381 4.381 4.489 -0.108 RESID 24 (P): CA 64.447 64.447 64.640 -0.193 RESID 24 (P): CB 31.516 31.516 32.380 -0.864 RESID 25 (W): HA 4.386 4.386 4.892 -0.506 RESID 25 (W): CA 57.752 57.752 56.804 0.948 RESID 25 (W): CB 28.488 28.488 29.807 -1.319 RESID 25 (W): H 6.924 6.924 7.893 -0.969 RESID 26 (E): N 119.971 119.971 122.831 -2.860 RESID 26 (E): HA 4.453 4.453 4.020 0.433 RESID 26 (E): CA 55.645 55.645 56.006 -0.361 RESID 26 (E): CB 28.805 28.805 27.725 1.080 RESID 26 (E): H 7.653 7.653 7.540 0.113 RESID 27 (R): N 120.787 120.787 123.384 -2.597 RESID 27 (R): HA 4.357 4.357 4.404 -0.047 RESID 27 (R): CA 56.406 56.406 56.367 0.039 RESID 27 (R): CB 30.763 30.763 31.474 -0.711 RESID 27 (R): H 8.162 8.162 7.675 0.487 RESID 28 (G): N 109.282 109.282 109.592 -0.310 RESID 28 (G): H 8.483 8.483 8.112 0.371 RESID 29 (K): N 120.396 120.396 119.472 0.924 RESID 29 (K): HA 4.403 4.403 4.172 0.231 RESID 29 (K): CA 55.875 55.875 56.801 -0.926 RESID 29 (K): CB 33.293 33.293 32.231 1.062 RESID 29 (K): H 8.112 8.112 8.231 -0.119 N HA C CA CB H RESID 3 (T): -3.723 0.188 ----- ----- 0.150 -0.234 RESID 4 (I): 3.292 0.181 ----- -0.308 0.972 0.715 RESID 5 (L): -1.434 0.247 ----- -1.072 -0.001 -0.493 RESID 6 (R): ----- 0.178 ----- -0.154 -0.048 0.197 RESID 7 (F): 1.497 0.095 ----- ----- 0.326 0.176 RESID 8 (V): -4.551 0.169 ----- -0.316 0.098 -0.044 RESID 9 (A): 0.801 0.111 ----- -0.424 0.289 -0.381 RESID 10 (G): -0.534 ----- ----- -1.213 ----- 0.103 RESID 11 (Y): -5.088 0.163 ----- ----- ----- 0.521 RESID 12 (D): 1.117 0.562 ----- ----- -2.394 0.572 RESID 13 (I): 1.240 0.045 ----- 1.828 1.224 0.712 RESID 14 (A): 0.922 0.033 ----- -1.125 0.159 0.173 RESID 15 (S): -2.701 0.148 ----- -1.577 0.461 0.164 RESID 16 (H): 2.310 -0.059 ----- ----- -1.252 0.456 RESID 17 (K): 0.489 0.086 ----- -1.754 -0.384 0.183 RESID 18 (K): 5.531 -0.299 ----- 1.030 ----- -0.009 RESID 19 (K): 2.204 0.020 ----- 0.088 -1.574 -0.022 RESID 20 (T): -3.496 0.000 ----- 0.211 2.457 -0.333 RESID 21 (G): -3.224 ----- ----- 0.018 ----- -0.180 RESID 22 (G): -4.054 ----- ----- 0.551 ----- 0.297 RESID 23 (Y): -0.387 -0.340 ----- ----- ----- 0.296 RESID 24 (P): ----- -0.108 ----- -0.193 -0.864 ----- RESID 25 (W): ----- -0.506 ----- 0.948 -1.319 -0.969 RESID 26 (E): -2.860 0.433 ----- -0.361 1.080 0.113 RESID 27 (R): -2.597 -0.047 ----- 0.039 -0.711 0.487 RESID 28 (G): -0.310 ----- ----- ----- ----- 0.371 RESID 29 (K): 0.924 0.231 ----- -0.926 1.062 -0.119 DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 25 Average Difference: 0.544 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 32 Average Difference: -0.072 +/- 0.235 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: 0.909 ppm Count: 20 Average Difference: 0.235 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 21 Average Difference: -0.001 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 27 Average Difference: -0.117 +/- 0.387 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 122.498 1.888 RESID 2 (K): HA 4.384 4.384 4.682 -0.298 RESID 2 (K): CB 32.959 32.959 34.059 -1.100 RESID 2 (K): H 9.052 9.052 8.122 0.930 RESID 3 (T): N 116.039 116.039 119.426 -3.387 RESID 3 (T): HA 4.216 4.216 4.070 0.146 RESID 3 (T): CB 68.928 68.928 68.711 0.217 RESID 3 (T): H 8.478 8.478 8.906 -0.428 RESID 4 (I): N 121.132 121.132 117.885 3.247 RESID 4 (I): HA 4.110 4.110 3.940 0.170 RESID 4 (I): CA 63.572 63.572 63.842 -0.270 RESID 4 (I): CB 37.954 37.954 37.015 0.939 RESID 4 (I): H 8.556 8.556 7.833 0.723 RESID 5 (L): N 119.569 119.569 121.019 -1.450 RESID 5 (L): HA 4.186 4.186 3.945 0.241 RESID 5 (L): CA 57.218 57.218 58.300 -1.082 RESID 5 (L): CB 41.080 41.080 41.085 -0.005 RESID 5 (L): H 7.935 7.935 8.432 -0.497 RESID 6 (R): HA 4.127 4.127 3.955 0.172 RESID 6 (R): CA 58.711 58.711 58.893 -0.182 RESID 6 (R): CB 29.687 29.687 29.764 -0.077 RESID 6 (R): H 8.008 8.008 7.810 0.198 RESID 7 (F): N 118.637 118.637 117.468 1.169 RESID 7 (F): HA 4.478 4.478 4.377 0.101 RESID 7 (F): CB 39.113 39.113 38.924 0.189 RESID 7 (F): H 7.948 7.948 7.772 0.176 RESID 8 (V): N 116.441 116.441 120.776 -4.335 RESID 8 (V): HA 3.893 3.893 3.677 0.216 RESID 8 (V): CA 64.965 64.965 65.654 -0.689 RESID 8 (V): CB 31.865 31.865 31.844 0.021 RESID 8 (V): H 8.014 8.014 8.103 -0.089 RESID 9 (A): N 121.442 121.442 120.647 0.795 RESID 9 (A): HA 4.228 4.228 4.107 0.121 RESID 9 (A): CA 54.467 54.467 54.818 -0.351 RESID 9 (A): CB 18.479 18.479 18.247 0.232 RESID 9 (A): H 8.083 8.083 8.518 -0.435 RESID 10 (G): N 104.589 104.589 105.334 -0.745 RESID 10 (G): CA 44.663 44.663 45.859 -1.196 RESID 10 (G): H 8.134 8.134 8.021 0.113 RESID 11 (Y): N 118.591 118.591 123.646 -5.055 RESID 11 (Y): HA 4.323 4.323 4.184 0.139 RESID 11 (Y): H 8.006 8.006 7.460 0.546 RESID 12 (D): N 119.339 119.339 117.321 2.018 RESID 12 (D): HA 4.609 4.609 4.078 0.531 RESID 12 (D): CB 38.089 38.089 40.725 -2.636 RESID 12 (D): H 8.414 8.414 7.822 0.592 RESID 13 (I): N 119.097 119.097 118.780 0.317 RESID 13 (I): HA 3.994 3.994 3.955 0.039 RESID 13 (I): CA 63.147 63.147 62.268 0.879 RESID 13 (I): CB 38.484 38.484 37.387 1.097 RESID 13 (I): H 8.156 8.156 7.544 0.612 RESID 14 (A): N 123.581 123.581 123.330 0.251 RESID 14 (A): HA 4.238 4.238 4.147 0.091 RESID 14 (A): CA 53.618 53.618 55.145 -1.527 RESID 14 (A): CB 18.817 18.817 17.988 0.829 RESID 14 (A): H 8.274 8.274 8.499 -0.225 RESID 15 (S): N 112.583 112.583 113.727 -1.144 RESID 15 (S): HA 4.299 4.299 4.146 0.153 RESID 15 (S): CA 59.441 59.441 60.885 -1.444 RESID 15 (S): CB 63.403 63.403 63.047 0.356 RESID 15 (S): H 8.061 8.061 8.147 -0.086 RESID 16 (H): N 120.408 120.408 117.527 2.881 RESID 16 (H): HA 4.696 4.696 4.573 0.123 RESID 16 (H): CB 28.483 28.483 30.756 -2.273 RESID 16 (H): H 8.159 8.159 7.786 0.373 RESID 17 (K): N 120.845 120.845 120.437 0.408 RESID 17 (K): HA 4.325 4.325 4.183 0.142 RESID 17 (K): CA 56.682 56.682 57.824 -1.142 RESID 17 (K): CB 32.996 32.996 33.388 -0.392 RESID 17 (K): H 8.080 8.080 7.758 0.322 RESID 18 (K): N 121.661 121.661 118.320 3.341 RESID 18 (K): HA 4.333 4.333 4.429 -0.096 RESID 18 (K): CA 56.579 56.579 56.178 0.401 RESID 18 (K): H 8.231 8.231 8.030 0.201 RESID 19 (K): N 122.316 122.316 123.902 -1.586 RESID 19 (K): HA 4.401 4.401 4.464 -0.063 RESID 19 (K): CA 56.600 56.600 57.077 -0.477 RESID 19 (K): CB 32.973 32.973 33.237 -0.264 RESID 19 (K): H 8.392 8.392 8.614 -0.222 RESID 20 (T): N 113.974 113.974 112.868 1.106 RESID 20 (T): HA 4.405 4.405 4.381 0.024 RESID 20 (T): CA 61.680 61.680 62.051 -0.371 RESID 20 (T): CB 69.817 69.817 69.911 -0.094 RESID 20 (T): H 8.085 8.085 7.668 0.417 RESID 21 (G): N 110.706 110.706 113.294 -2.588 RESID 21 (G): CA 45.310 45.310 45.269 0.042 RESID 21 (G): H 8.360 8.360 8.345 0.015 RESID 22 (G): N 107.728 107.728 108.022 -0.294 RESID 22 (G): CA 45.175 45.175 45.474 -0.299 RESID 22 (G): H 8.146 8.146 8.093 0.053 RESID 23 (Y): N 119.224 119.224 119.967 -0.743 RESID 23 (Y): HA 4.507 4.507 4.897 -0.390 RESID 23 (Y): H 7.870 7.870 8.077 -0.207 RESID 24 (P): HA 4.381 4.381 4.407 -0.026 RESID 24 (P): CA 64.447 64.447 65.153 -0.706 RESID 24 (P): CB 31.516 31.516 32.227 -0.711 RESID 25 (W): HA 4.386 4.386 4.985 -0.599 RESID 25 (W): CA 57.752 57.752 57.686 0.066 RESID 25 (W): CB 28.488 28.488 29.541 -1.053 RESID 25 (W): H 6.924 6.924 8.018 -1.095 RESID 26 (E): N 119.971 119.971 120.591 -0.620 RESID 26 (E): HA 4.453 4.453 3.879 0.574 RESID 26 (E): CA 55.645 55.645 55.447 0.199 RESID 26 (E): CB 28.805 28.805 27.784 1.021 RESID 26 (E): H 7.653 7.653 7.565 0.088 RESID 27 (R): N 120.787 120.787 119.470 1.317 RESID 27 (R): HA 4.357 4.357 4.107 0.250 RESID 27 (R): CA 56.406 56.406 57.614 -1.208 RESID 27 (R): CB 30.763 30.763 30.525 0.238 RESID 27 (R): H 8.162 8.162 7.598 0.564 RESID 28 (G): N 109.282 109.282 106.774 2.508 RESID 28 (G): H 8.483 8.483 7.988 0.495 RESID 29 (K): N 120.396 120.396 119.867 0.529 RESID 29 (K): HA 4.403 4.403 4.167 0.236 RESID 29 (K): CA 55.875 55.875 57.403 -1.528 RESID 29 (K): CB 33.293 33.293 32.575 0.718 RESID 29 (K): H 8.112 8.112 8.474 -0.362 N HA C CA CB H RESID 3 (T): -3.387 0.146 ----- ----- 0.217 -0.428 RESID 4 (I): 3.247 0.170 ----- -0.270 0.939 0.723 RESID 5 (L): -1.450 0.241 ----- -1.082 -0.005 -0.497 RESID 6 (R): ----- 0.172 ----- -0.182 -0.077 0.198 RESID 7 (F): 1.169 0.101 ----- ----- 0.189 0.176 RESID 8 (V): -4.335 0.216 ----- -0.689 0.021 -0.089 RESID 9 (A): 0.795 0.121 ----- -0.351 0.232 -0.435 RESID 10 (G): -0.745 ----- ----- -1.196 ----- 0.113 RESID 11 (Y): -5.055 0.139 ----- ----- ----- 0.546 RESID 12 (D): 2.018 0.531 ----- ----- -2.636 0.592 RESID 13 (I): 0.317 0.039 ----- 0.879 1.097 0.612 RESID 14 (A): 0.251 0.091 ----- -1.527 0.829 -0.225 RESID 15 (S): -1.144 0.153 ----- -1.444 0.356 -0.086 RESID 16 (H): 2.881 0.123 ----- ----- -2.273 0.373 RESID 17 (K): 0.408 0.142 ----- -1.142 -0.392 0.322 RESID 18 (K): 3.341 -0.096 ----- 0.401 ----- 0.201 RESID 19 (K): -1.586 -0.063 ----- -0.477 -0.264 -0.222 RESID 20 (T): 1.106 0.024 ----- -0.371 -0.094 0.417 RESID 21 (G): -2.588 ----- ----- 0.042 ----- 0.015 RESID 22 (G): -0.294 ----- ----- -0.299 ----- 0.053 RESID 23 (Y): -0.743 -0.390 ----- ----- ----- -0.207 RESID 24 (P): ----- -0.026 ----- -0.706 -0.711 ----- RESID 25 (W): ----- -0.599 ----- 0.066 -1.053 -1.095 RESID 26 (E): -0.620 0.574 ----- 0.199 1.021 0.088 RESID 27 (R): 1.317 0.250 ----- -1.208 0.238 0.564 RESID 28 (G): 2.508 ----- ----- ----- ----- 0.495 RESID 29 (K): 0.529 0.236 ----- -1.528 0.718 -0.362 DATA CS_STAT_INFO N RMS: 2.186 ppm Count: 25 Average Difference: 0.007 +/- 2.232 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 32 Average Difference: -0.079 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 20 Average Difference: 0.544 +/- 0.682 ppm DATA CS_STAT_INFO CB RMS: 0.972 ppm Count: 21 Average Difference: 0.131 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 27 Average Difference: -0.103 +/- 0.454 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 122.738 1.648 RESID 2 (K): HA 4.384 4.384 4.654 -0.270 RESID 2 (K): CB 32.959 32.959 33.394 -0.435 RESID 2 (K): H 9.052 9.052 8.557 0.495 RESID 3 (T): N 116.039 116.039 120.731 -4.692 RESID 3 (T): HA 4.216 4.216 4.092 0.124 RESID 3 (T): CB 68.928 68.928 68.705 0.223 RESID 3 (T): H 8.478 8.478 9.007 -0.529 RESID 4 (I): N 121.132 121.132 118.428 2.704 RESID 4 (I): HA 4.110 4.110 3.968 0.142 RESID 4 (I): CA 63.572 63.572 63.819 -0.247 RESID 4 (I): CB 37.954 37.954 36.855 1.099 RESID 4 (I): H 8.556 8.556 7.842 0.714 RESID 5 (L): N 119.569 119.569 121.050 -1.481 RESID 5 (L): HA 4.186 4.186 3.939 0.247 RESID 5 (L): CA 57.218 57.218 58.307 -1.089 RESID 5 (L): CB 41.080 41.080 41.075 0.005 RESID 5 (L): H 7.935 7.935 8.429 -0.494 RESID 6 (R): HA 4.127 4.127 3.959 0.168 RESID 6 (R): CA 58.711 58.711 59.027 -0.316 RESID 6 (R): CB 29.687 29.687 29.832 -0.145 RESID 6 (R): H 8.008 8.008 7.800 0.208 RESID 7 (F): N 118.637 118.637 117.413 1.224 RESID 7 (F): HA 4.478 4.478 4.354 0.124 RESID 7 (F): CB 39.113 39.113 38.831 0.282 RESID 7 (F): H 7.948 7.948 7.804 0.144 RESID 8 (V): N 116.441 116.441 121.065 -4.624 RESID 8 (V): HA 3.893 3.893 3.751 0.142 RESID 8 (V): CA 64.965 64.965 65.257 -0.292 RESID 8 (V): CB 31.865 31.865 31.391 0.474 RESID 8 (V): H 8.014 8.014 8.096 -0.082 RESID 9 (A): N 121.442 121.442 120.612 0.830 RESID 9 (A): HA 4.228 4.228 4.139 0.089 RESID 9 (A): CA 54.467 54.467 54.895 -0.428 RESID 9 (A): CB 18.479 18.479 18.407 0.072 RESID 9 (A): H 8.083 8.083 8.548 -0.465 RESID 10 (G): N 104.589 104.589 105.392 -0.803 RESID 10 (G): CA 44.663 44.663 45.814 -1.151 RESID 10 (G): H 8.134 8.134 7.928 0.206 RESID 11 (Y): N 118.591 118.591 123.284 -4.693 RESID 11 (Y): HA 4.323 4.323 4.093 0.230 RESID 11 (Y): H 8.006 8.006 7.613 0.393 RESID 12 (D): N 119.339 119.339 118.275 1.064 RESID 12 (D): HA 4.609 4.609 4.098 0.511 RESID 12 (D): CB 38.089 38.089 40.862 -2.773 RESID 12 (D): H 8.414 8.414 7.853 0.561 RESID 13 (I): N 119.097 119.097 118.773 0.324 RESID 13 (I): HA 3.994 3.994 4.189 -0.195 RESID 13 (I): CA 63.147 63.147 61.391 1.756 RESID 13 (I): CB 38.484 38.484 37.204 1.280 RESID 13 (I): H 8.156 8.156 7.573 0.583 RESID 14 (A): N 123.581 123.581 123.363 0.218 RESID 14 (A): HA 4.238 4.238 3.948 0.290 RESID 14 (A): CA 53.618 53.618 55.001 -1.383 RESID 14 (A): CB 18.817 18.817 17.898 0.919 RESID 14 (A): H 8.274 8.274 8.318 -0.044 RESID 15 (S): N 112.583 112.583 114.060 -1.477 RESID 15 (S): HA 4.299 4.299 4.056 0.243 RESID 15 (S): CA 59.441 59.441 61.435 -1.994 RESID 15 (S): CB 63.403 63.403 62.985 0.418 RESID 15 (S): H 8.061 8.061 7.907 0.154 RESID 16 (H): N 120.408 120.408 115.268 5.140 RESID 16 (H): HA 4.696 4.696 4.687 0.009 RESID 16 (H): CB 28.483 28.483 29.671 -1.188 RESID 16 (H): H 8.159 8.159 7.604 0.555 RESID 17 (K): N 120.845 120.845 120.516 0.329 RESID 17 (K): HA 4.325 4.325 4.031 0.294 RESID 17 (K): CA 56.682 56.682 58.489 -1.806 RESID 17 (K): CB 32.996 32.996 32.809 0.187 RESID 17 (K): H 8.080 8.080 7.067 1.013 RESID 18 (K): N 121.661 121.661 118.127 3.534 RESID 18 (K): HA 4.333 4.333 4.444 -0.111 RESID 18 (K): CA 56.579 56.579 55.699 0.880 RESID 18 (K): H 8.231 8.231 8.093 0.138 RESID 19 (K): N 122.316 122.316 123.837 -1.521 RESID 19 (K): HA 4.401 4.401 4.339 0.062 RESID 19 (K): CA 56.600 56.600 56.446 0.154 RESID 19 (K): CB 32.973 32.973 34.227 -1.254 RESID 19 (K): H 8.392 8.392 8.529 -0.137 RESID 20 (T): N 113.974 113.974 114.796 -0.822 RESID 20 (T): HA 4.405 4.405 4.118 0.287 RESID 20 (T): CA 61.680 61.680 62.804 -1.124 RESID 20 (T): CB 69.817 69.817 68.045 1.772 RESID 20 (T): H 8.085 8.085 8.179 -0.094 RESID 21 (G): N 110.706 110.706 108.462 2.244 RESID 21 (G): CA 45.310 45.310 45.940 -0.630 RESID 21 (G): H 8.360 8.360 8.839 -0.479 RESID 22 (G): N 107.728 107.728 107.347 0.381 RESID 22 (G): CA 45.175 45.175 44.632 0.543 RESID 22 (G): H 8.146 8.146 7.744 0.402 RESID 23 (Y): N 119.224 119.224 119.197 0.027 RESID 23 (Y): HA 4.507 4.507 4.980 -0.473 RESID 23 (Y): H 7.870 7.870 7.992 -0.122 RESID 24 (P): HA 4.381 4.381 4.428 -0.047 RESID 24 (P): CA 64.447 64.447 65.131 -0.684 RESID 24 (P): CB 31.516 31.516 32.245 -0.729 RESID 25 (W): HA 4.386 4.386 4.949 -0.563 RESID 25 (W): CA 57.752 57.752 57.291 0.461 RESID 25 (W): CB 28.488 28.488 29.902 -1.414 RESID 25 (W): H 6.924 6.924 7.991 -1.067 RESID 26 (E): N 119.971 119.971 122.550 -2.579 RESID 26 (E): HA 4.453 4.453 4.031 0.422 RESID 26 (E): CA 55.645 55.645 54.981 0.664 RESID 26 (E): CB 28.805 28.805 27.931 0.874 RESID 26 (E): H 7.653 7.653 7.584 0.069 RESID 27 (R): N 120.787 120.787 123.329 -2.542 RESID 27 (R): HA 4.357 4.357 4.139 0.218 RESID 27 (R): CA 56.406 56.406 56.870 -0.464 RESID 27 (R): CB 30.763 30.763 30.606 0.157 RESID 27 (R): H 8.162 8.162 7.848 0.314 RESID 28 (G): N 109.282 109.282 106.487 2.795 RESID 28 (G): H 8.483 8.483 7.479 1.004 RESID 29 (K): N 120.396 120.396 119.227 1.169 RESID 29 (K): HA 4.403 4.403 4.335 0.068 RESID 29 (K): CA 55.875 55.875 56.958 -1.083 RESID 29 (K): CB 33.293 33.293 33.172 0.121 RESID 29 (K): H 8.112 8.112 8.310 -0.198 N HA C CA CB H RESID 3 (T): -4.692 0.124 ----- ----- 0.223 -0.529 RESID 4 (I): 2.704 0.142 ----- -0.247 1.099 0.714 RESID 5 (L): -1.481 0.247 ----- -1.089 0.005 -0.494 RESID 6 (R): ----- 0.168 ----- -0.316 -0.145 0.208 RESID 7 (F): 1.224 0.124 ----- ----- 0.282 0.144 RESID 8 (V): -4.624 0.142 ----- -0.292 0.474 -0.082 RESID 9 (A): 0.830 0.089 ----- -0.428 0.072 -0.465 RESID 10 (G): -0.803 ----- ----- -1.151 ----- 0.206 RESID 11 (Y): -4.693 0.230 ----- ----- ----- 0.393 RESID 12 (D): 1.064 0.511 ----- ----- -2.773 0.561 RESID 13 (I): 0.324 -0.195 ----- 1.756 1.280 0.583 RESID 14 (A): 0.218 0.290 ----- -1.383 0.919 -0.044 RESID 15 (S): -1.477 0.243 ----- -1.994 0.418 0.154 RESID 16 (H): 5.140 0.009 ----- ----- -1.188 0.555 RESID 17 (K): 0.329 0.294 ----- -1.806 0.187 1.013 RESID 18 (K): 3.534 -0.111 ----- 0.880 ----- 0.138 RESID 19 (K): -1.521 0.062 ----- 0.154 -1.254 -0.137 RESID 20 (T): -0.822 0.287 ----- -1.124 1.772 -0.094 RESID 21 (G): 2.244 ----- ----- -0.630 ----- -0.479 RESID 22 (G): 0.381 ----- ----- 0.543 ----- 0.402 RESID 23 (Y): 0.027 -0.473 ----- ----- ----- -0.122 RESID 24 (P): ----- -0.047 ----- -0.684 -0.729 ----- RESID 25 (W): ----- -0.563 ----- 0.461 -1.414 -1.067 RESID 26 (E): -2.579 0.422 ----- 0.664 0.874 0.069 RESID 27 (R): -2.542 0.218 ----- -0.464 0.157 0.314 RESID 28 (G): 2.795 ----- ----- ----- ----- 1.004 RESID 29 (K): 1.169 0.068 ----- -1.083 0.121 -0.198 DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 25 Average Difference: 0.064 +/- 2.527 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 32 Average Difference: -0.040 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 20 Average Difference: 0.412 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 21 Average Difference: 0.003 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 27 Average Difference: -0.120 +/- 0.486 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 125.759 -1.373 RESID 2 (K): HA 4.384 4.384 4.272 0.112 RESID 2 (K): CB 32.959 32.959 32.550 0.409 RESID 2 (K): H 9.052 9.052 8.676 0.376 RESID 3 (T): N 116.039 116.039 119.588 -3.549 RESID 3 (T): HA 4.216 4.216 4.064 0.152 RESID 3 (T): CB 68.928 68.928 68.820 0.108 RESID 3 (T): H 8.478 8.478 8.665 -0.187 RESID 4 (I): N 121.132 121.132 118.688 2.444 RESID 4 (I): HA 4.110 4.110 3.972 0.138 RESID 4 (I): CA 63.572 63.572 63.883 -0.311 RESID 4 (I): CB 37.954 37.954 36.875 1.079 RESID 4 (I): H 8.556 8.556 7.907 0.649 RESID 5 (L): N 119.569 119.569 121.052 -1.483 RESID 5 (L): HA 4.186 4.186 3.951 0.235 RESID 5 (L): CA 57.218 57.218 58.316 -1.098 RESID 5 (L): CB 41.080 41.080 41.080 -0.000 RESID 5 (L): H 7.935 7.935 8.431 -0.496 RESID 6 (R): HA 4.127 4.127 3.964 0.163 RESID 6 (R): CA 58.711 58.711 58.978 -0.267 RESID 6 (R): CB 29.687 29.687 29.826 -0.139 RESID 6 (R): H 8.008 8.008 7.806 0.202 RESID 7 (F): N 118.637 118.637 117.463 1.174 RESID 7 (F): HA 4.478 4.478 4.380 0.098 RESID 7 (F): CB 39.113 39.113 38.847 0.266 RESID 7 (F): H 7.948 7.948 7.808 0.140 RESID 8 (V): N 116.441 116.441 121.086 -4.645 RESID 8 (V): HA 3.893 3.893 3.777 0.116 RESID 8 (V): CA 64.965 64.965 65.278 -0.312 RESID 8 (V): CB 31.865 31.865 31.399 0.466 RESID 8 (V): H 8.014 8.014 8.114 -0.100 RESID 9 (A): N 121.442 121.442 120.656 0.786 RESID 9 (A): HA 4.228 4.228 4.143 0.085 RESID 9 (A): CA 54.467 54.467 54.897 -0.430 RESID 9 (A): CB 18.479 18.479 18.412 0.067 RESID 9 (A): H 8.083 8.083 8.559 -0.476 RESID 10 (G): N 104.589 104.589 105.414 -0.825 RESID 10 (G): CA 44.663 44.663 45.834 -1.171 RESID 10 (G): H 8.134 8.134 7.924 0.210 RESID 11 (Y): N 118.591 118.591 123.689 -5.098 RESID 11 (Y): HA 4.323 4.323 4.129 0.194 RESID 11 (Y): H 8.006 8.006 7.637 0.369 RESID 12 (D): N 119.339 119.339 118.028 1.311 RESID 12 (D): HA 4.609 4.609 4.083 0.526 RESID 12 (D): CB 38.089 38.089 40.683 -2.594 RESID 12 (D): H 8.414 8.414 7.913 0.501 RESID 13 (I): N 119.097 119.097 118.177 0.920 RESID 13 (I): HA 3.994 3.994 4.072 -0.078 RESID 13 (I): CA 63.147 63.147 61.385 1.762 RESID 13 (I): CB 38.484 38.484 37.597 0.887 RESID 13 (I): H 8.156 8.156 7.560 0.596 RESID 14 (A): N 123.581 123.581 123.067 0.514 RESID 14 (A): HA 4.238 4.238 4.085 0.153 RESID 14 (A): CA 53.618 53.618 54.918 -1.300 RESID 14 (A): CB 18.817 18.817 18.036 0.781 RESID 14 (A): H 8.274 8.274 8.314 -0.040 RESID 15 (S): N 112.583 112.583 112.662 -0.079 RESID 15 (S): HA 4.299 4.299 4.005 0.294 RESID 15 (S): CA 59.441 59.441 60.865 -1.424 RESID 15 (S): CB 63.403 63.403 62.803 0.600 RESID 15 (S): H 8.061 8.061 7.878 0.183 RESID 16 (H): N 120.408 120.408 117.294 3.114 RESID 16 (H): HA 4.696 4.696 4.576 0.120 RESID 16 (H): CB 28.483 28.483 30.159 -1.676 RESID 16 (H): H 8.159 8.159 7.565 0.594 RESID 17 (K): N 120.845 120.845 120.647 0.198 RESID 17 (K): HA 4.325 4.325 4.139 0.186 RESID 17 (K): CA 56.682 56.682 58.551 -1.869 RESID 17 (K): CB 32.996 32.996 33.295 -0.299 RESID 17 (K): H 8.080 8.080 7.559 0.521 RESID 18 (K): N 121.661 121.661 115.568 6.093 RESID 18 (K): HA 4.333 4.333 4.390 -0.057 RESID 18 (K): CA 56.579 56.579 56.155 0.424 RESID 18 (K): H 8.231 8.231 7.695 0.536 RESID 19 (K): N 122.316 122.316 123.032 -0.716 RESID 19 (K): HA 4.401 4.401 4.223 0.178 RESID 19 (K): CA 56.600 56.600 57.950 -1.350 RESID 19 (K): CB 32.973 32.973 32.763 0.210 RESID 19 (K): H 8.392 8.392 8.605 -0.213 RESID 20 (T): N 113.974 113.974 110.946 3.028 RESID 20 (T): HA 4.405 4.405 4.517 -0.112 RESID 20 (T): CA 61.680 61.680 61.498 0.182 RESID 20 (T): CB 69.817 69.817 69.034 0.783 RESID 20 (T): H 8.085 8.085 7.504 0.581 RESID 21 (G): N 110.706 110.706 110.432 0.274 RESID 21 (G): CA 45.310 45.310 45.215 0.095 RESID 21 (G): H 8.360 8.360 7.875 0.485 RESID 22 (G): N 107.728 107.728 108.415 -0.687 RESID 22 (G): CA 45.175 45.175 44.529 0.646 RESID 22 (G): H 8.146 8.146 7.684 0.462 RESID 23 (Y): N 119.224 119.224 122.287 -3.063 RESID 23 (Y): HA 4.507 4.507 4.896 -0.390 RESID 23 (Y): H 7.870 7.870 7.683 0.187 RESID 24 (P): HA 4.381 4.381 4.365 0.016 RESID 24 (P): CA 64.447 64.447 65.152 -0.705 RESID 24 (P): CB 31.516 31.516 32.054 -0.538 RESID 25 (W): HA 4.386 4.386 4.756 -0.370 RESID 25 (W): CA 57.752 57.752 57.253 0.499 RESID 25 (W): CB 28.488 28.488 29.910 -1.422 RESID 25 (W): H 6.924 6.924 7.777 -0.853 RESID 26 (E): N 119.971 119.971 122.199 -2.228 RESID 26 (E): HA 4.453 4.453 3.938 0.515 RESID 26 (E): CA 55.645 55.645 55.540 0.105 RESID 26 (E): CB 28.805 28.805 28.049 0.756 RESID 26 (E): H 7.653 7.653 7.444 0.209 RESID 27 (R): N 120.787 120.787 124.911 -4.124 RESID 27 (R): HA 4.357 4.357 4.452 -0.095 RESID 27 (R): CA 56.406 56.406 55.779 0.626 RESID 27 (R): CB 30.763 30.763 31.140 -0.377 RESID 27 (R): H 8.162 8.162 7.797 0.365 RESID 28 (G): N 109.282 109.282 113.826 -4.544 RESID 28 (G): H 8.483 8.483 8.255 0.228 RESID 29 (K): N 120.396 120.396 119.066 1.330 RESID 29 (K): HA 4.403 4.403 4.194 0.209 RESID 29 (K): CA 55.875 55.875 56.415 -0.540 RESID 29 (K): CB 33.293 33.293 32.847 0.445 RESID 29 (K): H 8.112 8.112 8.173 -0.061 N HA C CA CB H RESID 3 (T): -3.549 0.152 ----- ----- 0.108 -0.187 RESID 4 (I): 2.444 0.138 ----- -0.311 1.079 0.649 RESID 5 (L): -1.483 0.235 ----- -1.098 -0.000 -0.496 RESID 6 (R): ----- 0.163 ----- -0.267 -0.139 0.202 RESID 7 (F): 1.174 0.098 ----- ----- 0.266 0.140 RESID 8 (V): -4.645 0.116 ----- -0.312 0.466 -0.100 RESID 9 (A): 0.786 0.085 ----- -0.430 0.067 -0.476 RESID 10 (G): -0.825 ----- ----- -1.171 ----- 0.210 RESID 11 (Y): -5.098 0.194 ----- ----- ----- 0.369 RESID 12 (D): 1.311 0.526 ----- ----- -2.594 0.501 RESID 13 (I): 0.920 -0.078 ----- 1.762 0.887 0.596 RESID 14 (A): 0.514 0.153 ----- -1.300 0.781 -0.040 RESID 15 (S): -0.079 0.294 ----- -1.424 0.600 0.183 RESID 16 (H): 3.114 0.120 ----- ----- -1.676 0.594 RESID 17 (K): 0.198 0.186 ----- -1.869 -0.299 0.521 RESID 18 (K): 6.093 -0.057 ----- 0.424 ----- 0.536 RESID 19 (K): -0.716 0.178 ----- -1.350 0.210 -0.213 RESID 20 (T): 3.028 -0.112 ----- 0.182 0.783 0.581 RESID 21 (G): 0.274 ----- ----- 0.095 ----- 0.485 RESID 22 (G): -0.687 ----- ----- 0.646 ----- 0.462 RESID 23 (Y): -3.063 -0.390 ----- ----- ----- 0.187 RESID 24 (P): ----- 0.016 ----- -0.705 -0.538 ----- RESID 25 (W): ----- -0.370 ----- 0.499 -1.422 -0.853 RESID 26 (E): -2.228 0.515 ----- 0.105 0.756 0.209 RESID 27 (R): -4.124 -0.095 ----- 0.626 -0.377 0.365 RESID 28 (G): -4.544 ----- ----- ----- ----- 0.228 RESID 29 (K): 1.330 0.209 ----- -0.540 0.445 -0.061 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 25 Average Difference: 0.449 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 32 Average Difference: -0.112 +/- 0.204 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: 0.928 ppm Count: 20 Average Difference: 0.322 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 0.898 ppm Count: 21 Average Difference: 0.009 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 27 Average Difference: -0.184 +/- 0.382 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 125.665 -1.279 RESID 2 (K): HA 4.384 4.384 4.302 0.082 RESID 2 (K): CB 32.959 32.959 33.157 -0.198 RESID 2 (K): H 9.052 9.052 8.618 0.434 RESID 3 (T): N 116.039 116.039 120.124 -4.085 RESID 3 (T): HA 4.216 4.216 4.054 0.162 RESID 3 (T): CB 68.928 68.928 68.529 0.399 RESID 3 (T): H 8.478 8.478 8.787 -0.309 RESID 4 (I): N 121.132 121.132 117.892 3.240 RESID 4 (I): HA 4.110 4.110 3.955 0.155 RESID 4 (I): CA 63.572 63.572 63.860 -0.288 RESID 4 (I): CB 37.954 37.954 36.991 0.963 RESID 4 (I): H 8.556 8.556 7.824 0.732 RESID 5 (L): N 119.569 119.569 121.076 -1.507 RESID 5 (L): HA 4.186 4.186 3.960 0.226 RESID 5 (L): CA 57.218 57.218 58.297 -1.079 RESID 5 (L): CB 41.080 41.080 41.086 -0.006 RESID 5 (L): H 7.935 7.935 8.431 -0.496 RESID 6 (R): HA 4.127 4.127 3.967 0.160 RESID 6 (R): CA 58.711 58.711 58.977 -0.266 RESID 6 (R): CB 29.687 29.687 29.783 -0.096 RESID 6 (R): H 8.008 8.008 7.818 0.190 RESID 7 (F): N 118.637 118.637 117.544 1.093 RESID 7 (F): HA 4.478 4.478 4.385 0.093 RESID 7 (F): CB 39.113 39.113 38.821 0.292 RESID 7 (F): H 7.948 7.948 7.800 0.148 RESID 8 (V): N 116.441 116.441 121.074 -4.633 RESID 8 (V): HA 3.893 3.893 3.760 0.133 RESID 8 (V): CA 64.965 64.965 65.269 -0.304 RESID 8 (V): CB 31.865 31.865 31.401 0.465 RESID 8 (V): H 8.014 8.014 8.103 -0.089 RESID 9 (A): N 121.442 121.442 120.614 0.828 RESID 9 (A): HA 4.228 4.228 4.147 0.081 RESID 9 (A): CA 54.467 54.467 54.894 -0.427 RESID 9 (A): CB 18.479 18.479 18.416 0.063 RESID 9 (A): H 8.083 8.083 8.552 -0.469 RESID 10 (G): N 104.589 104.589 105.317 -0.728 RESID 10 (G): CA 44.663 44.663 45.764 -1.101 RESID 10 (G): H 8.134 8.134 7.930 0.204 RESID 11 (Y): N 118.591 118.591 123.290 -4.699 RESID 11 (Y): HA 4.323 4.323 4.094 0.229 RESID 11 (Y): H 8.006 8.006 7.618 0.388 RESID 12 (D): N 119.339 119.339 118.246 1.093 RESID 12 (D): HA 4.609 4.609 4.107 0.502 RESID 12 (D): CB 38.089 38.089 40.863 -2.774 RESID 12 (D): H 8.414 8.414 7.859 0.555 RESID 13 (I): N 119.097 119.097 118.786 0.311 RESID 13 (I): HA 3.994 3.994 4.170 -0.176 RESID 13 (I): CA 63.147 63.147 61.465 1.682 RESID 13 (I): CB 38.484 38.484 37.194 1.290 RESID 13 (I): H 8.156 8.156 7.540 0.616 RESID 14 (A): N 123.581 123.581 122.911 0.670 RESID 14 (A): HA 4.238 4.238 3.897 0.341 RESID 14 (A): CA 53.618 53.618 54.877 -1.259 RESID 14 (A): CB 18.817 18.817 17.833 0.984 RESID 14 (A): H 8.274 8.274 8.169 0.105 RESID 15 (S): N 112.583 112.583 114.448 -1.865 RESID 15 (S): HA 4.299 4.299 3.914 0.385 RESID 15 (S): CA 59.441 59.441 61.839 -2.398 RESID 15 (S): CB 63.403 63.403 63.030 0.373 RESID 15 (S): H 8.061 8.061 7.855 0.206 RESID 16 (H): N 120.408 120.408 116.666 3.742 RESID 16 (H): HA 4.696 4.696 4.557 0.139 RESID 16 (H): CB 28.483 28.483 29.373 -0.890 RESID 16 (H): H 8.159 8.159 7.754 0.405 RESID 17 (K): N 120.845 120.845 120.782 0.063 RESID 17 (K): HA 4.325 4.325 4.018 0.307 RESID 17 (K): CA 56.682 56.682 58.537 -1.855 RESID 17 (K): CB 32.996 32.996 32.880 0.116 RESID 17 (K): H 8.080 8.080 7.135 0.945 RESID 18 (K): N 121.661 121.661 117.384 4.277 RESID 18 (K): HA 4.333 4.333 4.403 -0.070 RESID 18 (K): CA 56.579 56.579 55.807 0.771 RESID 18 (K): H 8.231 8.231 7.970 0.261 RESID 19 (K): N 122.316 122.316 124.532 -2.216 RESID 19 (K): HA 4.401 4.401 4.134 0.267 RESID 19 (K): CA 56.600 56.600 57.346 -0.746 RESID 19 (K): CB 32.973 32.973 32.973 0.000 RESID 19 (K): H 8.392 8.392 8.531 -0.139 RESID 20 (T): N 113.974 113.974 114.472 -0.498 RESID 20 (T): HA 4.405 4.405 4.370 0.035 RESID 20 (T): CA 61.680 61.680 61.712 -0.032 RESID 20 (T): CB 69.817 69.817 69.338 0.479 RESID 20 (T): H 8.085 8.085 7.574 0.511 RESID 21 (G): N 110.706 110.706 114.384 -3.678 RESID 21 (G): CA 45.310 45.310 45.120 0.191 RESID 21 (G): H 8.360 8.360 8.309 0.051 RESID 22 (G): N 107.728 107.728 108.202 -0.474 RESID 22 (G): CA 45.175 45.175 44.753 0.422 RESID 22 (G): H 8.146 8.146 7.417 0.729 RESID 23 (Y): N 119.224 119.224 119.954 -0.730 RESID 23 (Y): HA 4.507 4.507 4.962 -0.455 RESID 23 (Y): H 7.870 7.870 7.874 -0.004 RESID 24 (P): HA 4.381 4.381 4.153 0.228 RESID 24 (P): CA 64.447 64.447 64.815 -0.368 RESID 24 (P): CB 31.516 31.516 32.178 -0.662 RESID 25 (W): HA 4.386 4.386 4.887 -0.501 RESID 25 (W): CA 57.752 57.752 57.237 0.515 RESID 25 (W): CB 28.488 28.488 29.902 -1.414 RESID 25 (W): H 6.924 6.924 7.933 -1.009 RESID 26 (E): N 119.971 119.971 122.119 -2.148 RESID 26 (E): HA 4.453 4.453 3.965 0.488 RESID 26 (E): CA 55.645 55.645 55.411 0.234 RESID 26 (E): CB 28.805 28.805 28.005 0.801 RESID 26 (E): H 7.653 7.653 7.554 0.099 RESID 27 (R): N 120.787 120.787 125.013 -4.226 RESID 27 (R): HA 4.357 4.357 4.340 0.017 RESID 27 (R): CA 56.406 56.406 56.940 -0.534 RESID 27 (R): CB 30.763 30.763 31.286 -0.523 RESID 27 (R): H 8.162 8.162 8.170 -0.008 RESID 28 (G): N 109.282 109.282 108.139 1.143 RESID 28 (G): H 8.483 8.483 8.140 0.343 RESID 29 (K): N 120.396 120.396 121.007 -0.611 RESID 29 (K): HA 4.403 4.403 4.125 0.278 RESID 29 (K): CA 55.875 55.875 56.878 -1.003 RESID 29 (K): CB 33.293 33.293 32.219 1.074 RESID 29 (K): H 8.112 8.112 8.295 -0.183 N HA C CA CB H RESID 3 (T): -4.085 0.162 ----- ----- 0.399 -0.309 RESID 4 (I): 3.240 0.155 ----- -0.288 0.963 0.732 RESID 5 (L): -1.507 0.226 ----- -1.079 -0.006 -0.496 RESID 6 (R): ----- 0.160 ----- -0.266 -0.096 0.190 RESID 7 (F): 1.093 0.093 ----- ----- 0.292 0.148 RESID 8 (V): -4.633 0.133 ----- -0.304 0.465 -0.089 RESID 9 (A): 0.828 0.081 ----- -0.427 0.063 -0.469 RESID 10 (G): -0.728 ----- ----- -1.101 ----- 0.204 RESID 11 (Y): -4.699 0.229 ----- ----- ----- 0.388 RESID 12 (D): 1.093 0.502 ----- ----- -2.774 0.555 RESID 13 (I): 0.311 -0.176 ----- 1.682 1.290 0.616 RESID 14 (A): 0.670 0.341 ----- -1.259 0.984 0.105 RESID 15 (S): -1.865 0.385 ----- -2.398 0.373 0.206 RESID 16 (H): 3.742 0.139 ----- ----- -0.890 0.405 RESID 17 (K): 0.063 0.307 ----- -1.855 0.116 0.945 RESID 18 (K): 4.277 -0.070 ----- 0.771 ----- 0.261 RESID 19 (K): -2.216 0.267 ----- -0.746 0.000 -0.139 RESID 20 (T): -0.498 0.035 ----- -0.032 0.479 0.511 RESID 21 (G): -3.678 ----- ----- 0.191 ----- 0.051 RESID 22 (G): -0.474 ----- ----- 0.422 ----- 0.729 RESID 23 (Y): -0.730 -0.455 ----- ----- ----- -0.004 RESID 24 (P): ----- 0.228 ----- -0.368 -0.662 ----- RESID 25 (W): ----- -0.501 ----- 0.515 -1.414 -1.009 RESID 26 (E): -2.148 0.488 ----- 0.234 0.801 0.099 RESID 27 (R): -4.226 0.017 ----- -0.534 -0.523 -0.008 RESID 28 (G): 1.143 ----- ----- ----- ----- 0.343 RESID 29 (K): -0.611 0.278 ----- -1.003 1.074 -0.183 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 25 Average Difference: 0.677 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 32 Average Difference: -0.141 +/- 0.226 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: 0.988 ppm Count: 20 Average Difference: 0.392 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 21 Average Difference: -0.035 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 27 Average Difference: -0.156 +/- 0.427 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 122.782 1.604 RESID 2 (K): HA 4.384 4.384 4.672 -0.288 RESID 2 (K): CB 32.959 32.959 33.296 -0.337 RESID 2 (K): H 9.052 9.052 8.369 0.683 RESID 3 (T): N 116.039 116.039 119.660 -3.621 RESID 3 (T): HA 4.216 4.216 4.050 0.166 RESID 3 (T): CB 68.928 68.928 68.835 0.093 RESID 3 (T): H 8.478 8.478 8.933 -0.455 RESID 4 (I): N 121.132 121.132 118.585 2.547 RESID 4 (I): HA 4.110 4.110 3.947 0.163 RESID 4 (I): CA 63.572 63.572 63.873 -0.301 RESID 4 (I): CB 37.954 37.954 36.911 1.043 RESID 4 (I): H 8.556 8.556 7.902 0.654 RESID 5 (L): N 119.569 119.569 121.100 -1.531 RESID 5 (L): HA 4.186 4.186 3.949 0.237 RESID 5 (L): CA 57.218 57.218 58.287 -1.069 RESID 5 (L): CB 41.080 41.080 41.071 0.009 RESID 5 (L): H 7.935 7.935 8.415 -0.480 RESID 6 (R): HA 4.127 4.127 3.965 0.162 RESID 6 (R): CA 58.711 58.711 59.062 -0.351 RESID 6 (R): CB 29.687 29.687 29.837 -0.150 RESID 6 (R): H 8.008 8.008 7.801 0.207 RESID 7 (F): N 118.637 118.637 117.307 1.330 RESID 7 (F): HA 4.478 4.478 4.395 0.083 RESID 7 (F): CB 39.113 39.113 38.783 0.330 RESID 7 (F): H 7.948 7.948 7.782 0.166 RESID 8 (V): N 116.441 116.441 121.018 -4.577 RESID 8 (V): HA 3.893 3.893 3.732 0.161 RESID 8 (V): CA 64.965 64.965 65.300 -0.335 RESID 8 (V): CB 31.865 31.865 31.768 0.097 RESID 8 (V): H 8.014 8.014 8.068 -0.054 RESID 9 (A): N 121.442 121.442 120.674 0.768 RESID 9 (A): HA 4.228 4.228 4.119 0.109 RESID 9 (A): CA 54.467 54.467 54.937 -0.470 RESID 9 (A): CB 18.479 18.479 18.174 0.305 RESID 9 (A): H 8.083 8.083 8.490 -0.407 RESID 10 (G): N 104.589 104.589 105.057 -0.468 RESID 10 (G): CA 44.663 44.663 45.939 -1.276 RESID 10 (G): H 8.134 8.134 8.064 0.070 RESID 11 (Y): N 118.591 118.591 123.627 -5.036 RESID 11 (Y): HA 4.323 4.323 4.182 0.141 RESID 11 (Y): H 8.006 8.006 7.536 0.470 RESID 12 (D): N 119.339 119.339 117.610 1.729 RESID 12 (D): HA 4.609 4.609 4.053 0.556 RESID 12 (D): CB 38.089 38.089 40.624 -2.535 RESID 12 (D): H 8.414 8.414 7.800 0.615 RESID 13 (I): N 119.097 119.097 117.722 1.375 RESID 13 (I): HA 3.994 3.994 3.858 0.136 RESID 13 (I): CA 63.147 63.147 61.736 1.411 RESID 13 (I): CB 38.484 38.484 37.357 1.127 RESID 13 (I): H 8.156 8.156 7.094 1.062 RESID 14 (A): N 123.581 123.581 123.270 0.311 RESID 14 (A): HA 4.238 4.238 4.135 0.103 RESID 14 (A): CA 53.618 53.618 54.917 -1.299 RESID 14 (A): CB 18.817 18.817 18.180 0.636 RESID 14 (A): H 8.274 8.274 8.178 0.096 RESID 15 (S): N 112.583 112.583 112.839 -0.256 RESID 15 (S): HA 4.299 4.299 4.017 0.282 RESID 15 (S): CA 59.441 59.441 61.676 -2.236 RESID 15 (S): CB 63.403 63.403 63.101 0.302 RESID 15 (S): H 8.061 8.061 7.989 0.072 RESID 16 (H): N 120.408 120.408 118.042 2.366 RESID 16 (H): HA 4.696 4.696 4.552 0.144 RESID 16 (H): CB 28.483 28.483 30.629 -2.146 RESID 16 (H): H 8.159 8.159 7.454 0.705 RESID 17 (K): N 120.845 120.845 120.820 0.025 RESID 17 (K): HA 4.325 4.325 4.113 0.212 RESID 17 (K): CA 56.682 56.682 57.874 -1.192 RESID 17 (K): CB 32.996 32.996 33.026 -0.030 RESID 17 (K): H 8.080 8.080 7.943 0.137 RESID 18 (K): N 121.661 121.661 118.536 3.125 RESID 18 (K): HA 4.333 4.333 4.154 0.179 RESID 18 (K): CA 56.579 56.579 56.443 0.136 RESID 18 (K): H 8.231 8.231 7.744 0.487 RESID 19 (K): N 122.316 122.316 121.162 1.154 RESID 19 (K): HA 4.401 4.401 4.180 0.221 RESID 19 (K): CA 56.600 56.600 57.705 -1.105 RESID 19 (K): CB 32.973 32.973 32.498 0.475 RESID 19 (K): H 8.392 8.392 8.627 -0.235 RESID 20 (T): N 113.974 113.974 110.496 3.478 RESID 20 (T): HA 4.405 4.405 4.309 0.096 RESID 20 (T): CA 61.680 61.680 60.734 0.946 RESID 20 (T): CB 69.817 69.817 68.863 0.954 RESID 20 (T): H 8.085 8.085 7.383 0.702 RESID 21 (G): N 110.706 110.706 109.980 0.726 RESID 21 (G): CA 45.310 45.310 45.572 -0.262 RESID 21 (G): H 8.360 8.360 8.515 -0.155 RESID 22 (G): N 107.728 107.728 107.054 0.674 RESID 22 (G): CA 45.175 45.175 44.708 0.467 RESID 22 (G): H 8.146 8.146 7.437 0.709 RESID 23 (Y): N 119.224 119.224 125.584 -6.360 RESID 23 (Y): HA 4.507 4.507 4.605 -0.098 RESID 23 (Y): H 7.870 7.870 7.775 0.095 RESID 24 (P): HA 4.381 4.381 4.427 -0.046 RESID 24 (P): CA 64.447 64.447 65.026 -0.579 RESID 24 (P): CB 31.516 31.516 32.187 -0.671 RESID 25 (W): HA 4.386 4.386 4.953 -0.567 RESID 25 (W): CA 57.752 57.752 57.300 0.452 RESID 25 (W): CB 28.488 28.488 29.905 -1.417 RESID 25 (W): H 6.924 6.924 7.995 -1.071 RESID 26 (E): N 119.971 119.971 121.994 -2.023 RESID 26 (E): HA 4.453 4.453 4.055 0.398 RESID 26 (E): CA 55.645 55.645 55.317 0.328 RESID 26 (E): CB 28.805 28.805 28.086 0.719 RESID 26 (E): H 7.653 7.653 7.697 -0.044 RESID 27 (R): N 120.787 120.787 123.192 -2.405 RESID 27 (R): HA 4.357 4.357 4.412 -0.055 RESID 27 (R): CA 56.406 56.406 56.513 -0.107 RESID 27 (R): CB 30.763 30.763 30.453 0.310 RESID 27 (R): H 8.162 8.162 7.557 0.605 RESID 28 (G): N 109.282 109.282 108.616 0.666 RESID 28 (G): H 8.483 8.483 8.160 0.323 RESID 29 (K): N 120.396 120.396 123.483 -3.087 RESID 29 (K): HA 4.403 4.403 4.012 0.391 RESID 29 (K): CA 55.875 55.875 57.587 -1.712 RESID 29 (K): CB 33.293 33.293 32.615 0.678 RESID 29 (K): H 8.112 8.112 8.175 -0.063 N HA C CA CB H RESID 3 (T): -3.621 0.166 ----- ----- 0.093 -0.455 RESID 4 (I): 2.547 0.163 ----- -0.301 1.043 0.654 RESID 5 (L): -1.531 0.237 ----- -1.069 0.009 -0.480 RESID 6 (R): ----- 0.162 ----- -0.351 -0.150 0.207 RESID 7 (F): 1.330 0.083 ----- ----- 0.330 0.166 RESID 8 (V): -4.577 0.161 ----- -0.335 0.097 -0.054 RESID 9 (A): 0.768 0.109 ----- -0.470 0.305 -0.407 RESID 10 (G): -0.468 ----- ----- -1.276 ----- 0.070 RESID 11 (Y): -5.036 0.141 ----- ----- ----- 0.470 RESID 12 (D): 1.729 0.556 ----- ----- -2.535 0.615 RESID 13 (I): 1.375 0.136 ----- 1.411 1.127 1.062 RESID 14 (A): 0.311 0.103 ----- -1.299 0.636 0.096 RESID 15 (S): -0.256 0.282 ----- -2.236 0.302 0.072 RESID 16 (H): 2.366 0.144 ----- ----- -2.146 0.705 RESID 17 (K): 0.025 0.212 ----- -1.192 -0.030 0.137 RESID 18 (K): 3.125 0.179 ----- 0.136 ----- 0.487 RESID 19 (K): 1.154 0.221 ----- -1.105 0.475 -0.235 RESID 20 (T): 3.478 0.096 ----- 0.946 0.954 0.702 RESID 21 (G): 0.726 ----- ----- -0.262 ----- -0.155 RESID 22 (G): 0.674 ----- ----- 0.467 ----- 0.709 RESID 23 (Y): -6.360 -0.098 ----- ----- ----- 0.095 RESID 24 (P): ----- -0.046 ----- -0.579 -0.671 ----- RESID 25 (W): ----- -0.567 ----- 0.452 -1.417 -1.071 RESID 26 (E): -2.023 0.398 ----- 0.328 0.719 -0.044 RESID 27 (R): -2.405 -0.055 ----- -0.107 0.310 0.605 RESID 28 (G): 0.666 ----- ----- ----- ----- 0.323 RESID 29 (K): -3.087 0.391 ----- -1.712 0.678 -0.063 DATA CS_STAT_INFO N RMS: 2.596 ppm Count: 25 Average Difference: 0.299 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 32 Average Difference: -0.094 +/- 0.214 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: 0.986 ppm Count: 20 Average Difference: 0.428 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 21 Average Difference: 0.010 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 27 Average Difference: -0.181 +/- 0.476 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 122.785 1.601 RESID 2 (K): HA 4.384 4.384 4.645 -0.261 RESID 2 (K): CB 32.959 32.959 33.883 -0.924 RESID 2 (K): H 9.052 9.052 8.157 0.895 RESID 3 (T): N 116.039 116.039 119.920 -3.881 RESID 3 (T): HA 4.216 4.216 4.110 0.106 RESID 3 (T): CB 68.928 68.928 68.836 0.092 RESID 3 (T): H 8.478 8.478 8.931 -0.453 RESID 4 (I): N 121.132 121.132 118.694 2.438 RESID 4 (I): HA 4.110 4.110 3.964 0.146 RESID 4 (I): CA 63.572 63.572 63.803 -0.231 RESID 4 (I): CB 37.954 37.954 36.843 1.111 RESID 4 (I): H 8.556 8.556 7.863 0.693 RESID 5 (L): N 119.569 119.569 121.050 -1.481 RESID 5 (L): HA 4.186 4.186 3.933 0.253 RESID 5 (L): CA 57.218 57.218 58.299 -1.081 RESID 5 (L): CB 41.080 41.080 41.065 0.015 RESID 5 (L): H 7.935 7.935 8.415 -0.480 RESID 6 (R): HA 4.127 4.127 3.949 0.178 RESID 6 (R): CA 58.711 58.711 59.010 -0.299 RESID 6 (R): CB 29.687 29.687 29.845 -0.158 RESID 6 (R): H 8.008 8.008 7.787 0.221 RESID 7 (F): N 118.637 118.637 117.165 1.472 RESID 7 (F): HA 4.478 4.478 4.367 0.111 RESID 7 (F): CB 39.113 39.113 38.816 0.297 RESID 7 (F): H 7.948 7.948 7.778 0.170 RESID 8 (V): N 116.441 116.441 121.010 -4.569 RESID 8 (V): HA 3.893 3.893 3.728 0.165 RESID 8 (V): CA 64.965 64.965 65.305 -0.340 RESID 8 (V): CB 31.865 31.865 31.761 0.104 RESID 8 (V): H 8.014 8.014 8.064 -0.050 RESID 9 (A): N 121.442 121.442 120.657 0.785 RESID 9 (A): HA 4.228 4.228 4.106 0.122 RESID 9 (A): CA 54.467 54.467 54.921 -0.454 RESID 9 (A): CB 18.479 18.479 18.173 0.306 RESID 9 (A): H 8.083 8.083 8.476 -0.393 RESID 10 (G): N 104.589 104.589 105.363 -0.774 RESID 10 (G): CA 44.663 44.663 45.820 -1.157 RESID 10 (G): H 8.134 8.134 7.918 0.216 RESID 11 (Y): N 118.591 118.591 123.331 -4.740 RESID 11 (Y): HA 4.323 4.323 4.107 0.216 RESID 11 (Y): H 8.006 8.006 7.624 0.382 RESID 12 (D): N 119.339 119.339 118.046 1.293 RESID 12 (D): HA 4.609 4.609 4.016 0.593 RESID 12 (D): CB 38.089 38.089 40.715 -2.626 RESID 12 (D): H 8.414 8.414 7.840 0.574 RESID 13 (I): N 119.097 119.097 118.585 0.512 RESID 13 (I): HA 3.994 3.994 3.897 0.097 RESID 13 (I): CA 63.147 63.147 61.183 1.964 RESID 13 (I): CB 38.484 38.484 37.170 1.314 RESID 13 (I): H 8.156 8.156 7.469 0.687 RESID 14 (A): N 123.581 123.581 123.825 -0.244 RESID 14 (A): HA 4.238 4.238 4.087 0.151 RESID 14 (A): CA 53.618 53.618 55.291 -1.673 RESID 14 (A): CB 18.817 18.817 18.074 0.743 RESID 14 (A): H 8.274 8.274 8.436 -0.162 RESID 15 (S): N 112.583 112.583 113.989 -1.406 RESID 15 (S): HA 4.299 4.299 4.015 0.284 RESID 15 (S): CA 59.441 59.441 62.461 -3.019 RESID 15 (S): CB 63.403 63.403 62.925 0.478 RESID 15 (S): H 8.061 8.061 8.016 0.045 RESID 16 (H): N 120.408 120.408 117.837 2.571 RESID 16 (H): HA 4.696 4.696 4.514 0.182 RESID 16 (H): CB 28.483 28.483 30.168 -1.685 RESID 16 (H): H 8.159 8.159 7.499 0.660 RESID 17 (K): N 120.845 120.845 120.330 0.515 RESID 17 (K): HA 4.325 4.325 4.100 0.225 RESID 17 (K): CA 56.682 56.682 58.666 -1.984 RESID 17 (K): CB 32.996 32.996 33.153 -0.157 RESID 17 (K): H 8.080 8.080 7.739 0.341 RESID 18 (K): N 121.661 121.661 119.943 1.718 RESID 18 (K): HA 4.333 4.333 4.411 -0.078 RESID 18 (K): CA 56.579 56.579 55.756 0.823 RESID 18 (K): H 8.231 8.231 7.962 0.269 RESID 19 (K): N 122.316 122.316 123.220 -0.904 RESID 19 (K): HA 4.401 4.401 4.244 0.157 RESID 19 (K): CA 56.600 56.600 56.956 -0.356 RESID 19 (K): CB 32.973 32.973 33.252 -0.279 RESID 19 (K): H 8.392 8.392 8.656 -0.264 RESID 20 (T): N 113.974 113.974 114.076 -0.102 RESID 20 (T): HA 4.405 4.405 4.451 -0.046 RESID 20 (T): CA 61.680 61.680 62.213 -0.533 RESID 20 (T): CB 69.817 69.817 69.807 0.010 RESID 20 (T): H 8.085 8.085 7.532 0.553 RESID 21 (G): N 110.706 110.706 113.513 -2.807 RESID 21 (G): CA 45.310 45.310 45.475 -0.165 RESID 21 (G): H 8.360 8.360 8.342 0.018 RESID 22 (G): N 107.728 107.728 111.178 -3.450 RESID 22 (G): CA 45.175 45.175 45.345 -0.170 RESID 22 (G): H 8.146 8.146 7.690 0.456 RESID 23 (Y): N 119.224 119.224 122.929 -3.705 RESID 23 (Y): HA 4.507 4.507 4.944 -0.437 RESID 23 (Y): H 7.870 7.870 7.886 -0.016 RESID 24 (P): HA 4.381 4.381 4.396 -0.015 RESID 24 (P): CA 64.447 64.447 65.146 -0.699 RESID 24 (P): CB 31.516 31.516 32.268 -0.752 RESID 25 (W): HA 4.386 4.386 4.797 -0.411 RESID 25 (W): CA 57.752 57.752 57.310 0.442 RESID 25 (W): CB 28.488 28.488 29.964 -1.476 RESID 25 (W): H 6.924 6.924 7.862 -0.938 RESID 26 (E): N 119.971 119.971 122.413 -2.442 RESID 26 (E): HA 4.453 4.453 3.920 0.533 RESID 26 (E): CA 55.645 55.645 55.455 0.190 RESID 26 (E): CB 28.805 28.805 27.972 0.833 RESID 26 (E): H 7.653 7.653 7.458 0.195 RESID 27 (R): N 120.787 120.787 124.893 -4.106 RESID 27 (R): HA 4.357 4.357 4.472 -0.115 RESID 27 (R): CA 56.406 56.406 56.028 0.378 RESID 27 (R): CB 30.763 30.763 31.207 -0.444 RESID 27 (R): H 8.162 8.162 7.717 0.445 RESID 28 (G): N 109.282 109.282 111.940 -2.658 RESID 28 (G): H 8.483 8.483 7.961 0.522 RESID 29 (K): N 120.396 120.396 119.982 0.414 RESID 29 (K): HA 4.403 4.403 4.698 -0.295 RESID 29 (K): CA 55.875 55.875 58.058 -2.183 RESID 29 (K): CB 33.293 33.293 33.008 0.285 RESID 29 (K): H 8.112 8.112 9.068 -0.956 N HA C CA CB H RESID 3 (T): -3.881 0.106 ----- ----- 0.092 -0.453 RESID 4 (I): 2.438 0.146 ----- -0.231 1.111 0.693 RESID 5 (L): -1.481 0.253 ----- -1.081 0.015 -0.480 RESID 6 (R): ----- 0.178 ----- -0.299 -0.158 0.221 RESID 7 (F): 1.472 0.111 ----- ----- 0.297 0.170 RESID 8 (V): -4.569 0.165 ----- -0.340 0.104 -0.050 RESID 9 (A): 0.785 0.122 ----- -0.454 0.306 -0.393 RESID 10 (G): -0.774 ----- ----- -1.157 ----- 0.216 RESID 11 (Y): -4.740 0.216 ----- ----- ----- 0.382 RESID 12 (D): 1.293 0.593 ----- ----- -2.626 0.574 RESID 13 (I): 0.512 0.097 ----- 1.964 1.314 0.687 RESID 14 (A): -0.244 0.151 ----- -1.673 0.743 -0.162 RESID 15 (S): -1.406 0.284 ----- -3.019 0.478 0.045 RESID 16 (H): 2.571 0.182 ----- ----- -1.685 0.660 RESID 17 (K): 0.515 0.225 ----- -1.984 -0.157 0.341 RESID 18 (K): 1.718 -0.078 ----- 0.823 ----- 0.269 RESID 19 (K): -0.904 0.157 ----- -0.356 -0.279 -0.264 RESID 20 (T): -0.102 -0.046 ----- -0.533 0.010 0.553 RESID 21 (G): -2.807 ----- ----- -0.165 ----- 0.018 RESID 22 (G): -3.450 ----- ----- -0.170 ----- 0.456 RESID 23 (Y): -3.705 -0.437 ----- ----- ----- -0.016 RESID 24 (P): ----- -0.015 ----- -0.699 -0.752 ----- RESID 25 (W): ----- -0.411 ----- 0.442 -1.476 -0.938 RESID 26 (E): -2.442 0.533 ----- 0.190 0.833 0.195 RESID 27 (R): -4.106 -0.115 ----- 0.378 -0.444 0.445 RESID 28 (G): -2.658 ----- ----- ----- ----- 0.522 RESID 29 (K): 0.414 -0.295 ----- -2.183 0.285 -0.956 DATA CS_STAT_INFO N RMS: 2.455 ppm Count: 25 Average Difference: 0.958 +/- 2.307 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 32 Average Difference: -0.046 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 20 Average Difference: 0.527 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 21 Average Difference: 0.139 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 27 Average Difference: -0.134 +/- 0.480 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 122.428 1.958 RESID 2 (K): HA 4.384 4.384 4.647 -0.263 RESID 2 (K): CB 32.959 32.959 34.032 -1.073 RESID 2 (K): H 9.052 9.052 8.275 0.777 RESID 3 (T): N 116.039 116.039 119.816 -3.777 RESID 3 (T): HA 4.216 4.216 4.070 0.146 RESID 3 (T): CB 68.928 68.928 68.833 0.095 RESID 3 (T): H 8.478 8.478 8.837 -0.359 RESID 4 (I): N 121.132 121.132 118.624 2.508 RESID 4 (I): HA 4.110 4.110 3.948 0.162 RESID 4 (I): CA 63.572 63.572 63.870 -0.298 RESID 4 (I): CB 37.954 37.954 36.900 1.054 RESID 4 (I): H 8.556 8.556 7.902 0.654 RESID 5 (L): N 119.569 119.569 121.062 -1.493 RESID 5 (L): HA 4.186 4.186 3.935 0.251 RESID 5 (L): CA 57.218 57.218 58.295 -1.077 RESID 5 (L): CB 41.080 41.080 41.081 -0.001 RESID 5 (L): H 7.935 7.935 8.435 -0.500 RESID 6 (R): HA 4.127 4.127 3.959 0.168 RESID 6 (R): CA 58.711 58.711 59.059 -0.348 RESID 6 (R): CB 29.687 29.687 29.779 -0.092 RESID 6 (R): H 8.008 8.008 7.807 0.201 RESID 7 (F): N 118.637 118.637 117.401 1.236 RESID 7 (F): HA 4.478 4.478 4.346 0.132 RESID 7 (F): CB 39.113 39.113 38.956 0.157 RESID 7 (F): H 7.948 7.948 7.778 0.170 RESID 8 (V): N 116.441 116.441 120.772 -4.331 RESID 8 (V): HA 3.893 3.893 3.667 0.226 RESID 8 (V): CA 64.965 64.965 65.639 -0.674 RESID 8 (V): CB 31.865 31.865 31.843 0.022 RESID 8 (V): H 8.014 8.014 8.101 -0.087 RESID 9 (A): N 121.442 121.442 120.626 0.816 RESID 9 (A): HA 4.228 4.228 4.110 0.118 RESID 9 (A): CA 54.467 54.467 54.837 -0.370 RESID 9 (A): CB 18.479 18.479 18.233 0.246 RESID 9 (A): H 8.083 8.083 8.519 -0.436 RESID 10 (G): N 104.589 104.589 105.044 -0.455 RESID 10 (G): CA 44.663 44.663 45.929 -1.266 RESID 10 (G): H 8.134 8.134 8.052 0.082 RESID 11 (Y): N 118.591 118.591 123.747 -5.156 RESID 11 (Y): HA 4.323 4.323 4.122 0.201 RESID 11 (Y): H 8.006 8.006 7.537 0.469 RESID 12 (D): N 119.339 119.339 118.076 1.263 RESID 12 (D): HA 4.609 4.609 4.124 0.485 RESID 12 (D): CB 38.089 38.089 40.541 -2.452 RESID 12 (D): H 8.414 8.414 7.866 0.548 RESID 13 (I): N 119.097 119.097 118.547 0.550 RESID 13 (I): HA 3.994 3.994 4.264 -0.270 RESID 13 (I): CA 63.147 63.147 61.468 1.679 RESID 13 (I): CB 38.484 38.484 37.365 1.119 RESID 13 (I): H 8.156 8.156 7.384 0.772 RESID 14 (A): N 123.581 123.581 122.811 0.770 RESID 14 (A): HA 4.238 4.238 3.958 0.280 RESID 14 (A): CA 53.618 53.618 54.740 -1.122 RESID 14 (A): CB 18.817 18.817 18.022 0.795 RESID 14 (A): H 8.274 8.274 8.112 0.162 RESID 15 (S): N 112.583 112.583 113.553 -0.970 RESID 15 (S): HA 4.299 4.299 4.094 0.205 RESID 15 (S): CA 59.441 59.441 61.104 -1.663 RESID 15 (S): CB 63.403 63.403 63.292 0.111 RESID 15 (S): H 8.061 8.061 7.890 0.171 RESID 16 (H): N 120.408 120.408 116.320 4.088 RESID 16 (H): HA 4.696 4.696 4.667 0.029 RESID 16 (H): CB 28.483 28.483 29.791 -1.308 RESID 16 (H): H 8.159 8.159 7.415 0.744 RESID 17 (K): N 120.845 120.845 120.698 0.147 RESID 17 (K): HA 4.325 4.325 4.008 0.317 RESID 17 (K): CA 56.682 56.682 58.359 -1.677 RESID 17 (K): CB 32.996 32.996 32.844 0.152 RESID 17 (K): H 8.080 8.080 7.396 0.684 RESID 18 (K): N 121.661 121.661 117.473 4.188 RESID 18 (K): HA 4.333 4.333 4.364 -0.031 RESID 18 (K): CA 56.579 56.579 56.001 0.578 RESID 18 (K): H 8.231 8.231 7.358 0.873 RESID 19 (K): N 122.316 122.316 123.112 -0.796 RESID 19 (K): HA 4.401 4.401 4.428 -0.027 RESID 19 (K): CA 56.600 56.600 57.304 -0.704 RESID 19 (K): CB 32.973 32.973 32.934 0.039 RESID 19 (K): H 8.392 8.392 8.639 -0.247 RESID 20 (T): N 113.974 113.974 112.396 1.578 RESID 20 (T): HA 4.405 4.405 4.521 -0.116 RESID 20 (T): CA 61.680 61.680 60.781 0.899 RESID 20 (T): CB 69.817 69.817 68.170 1.647 RESID 20 (T): H 8.085 8.085 7.850 0.235 RESID 21 (G): N 110.706 110.706 111.197 -0.491 RESID 21 (G): CA 45.310 45.310 44.585 0.725 RESID 21 (G): H 8.360 8.360 7.542 0.818 RESID 22 (G): N 107.728 107.728 111.365 -3.637 RESID 22 (G): CA 45.175 45.175 44.605 0.570 RESID 22 (G): H 8.146 8.146 7.618 0.528 RESID 23 (Y): N 119.224 119.224 124.696 -5.472 RESID 23 (Y): HA 4.507 4.507 4.783 -0.276 RESID 23 (Y): H 7.870 7.870 7.838 0.032 RESID 24 (P): HA 4.381 4.381 4.460 -0.079 RESID 24 (P): CA 64.447 64.447 65.016 -0.569 RESID 24 (P): CB 31.516 31.516 32.291 -0.775 RESID 25 (W): HA 4.386 4.386 4.949 -0.563 RESID 25 (W): CA 57.752 57.752 57.299 0.453 RESID 25 (W): CB 28.488 28.488 29.889 -1.401 RESID 25 (W): H 6.924 6.924 7.990 -1.066 RESID 26 (E): N 119.971 119.971 122.304 -2.333 RESID 26 (E): HA 4.453 4.453 3.938 0.515 RESID 26 (E): CA 55.645 55.645 55.452 0.194 RESID 26 (E): CB 28.805 28.805 28.035 0.770 RESID 26 (E): H 7.653 7.653 7.478 0.175 RESID 27 (R): N 120.787 120.787 123.530 -2.743 RESID 27 (R): HA 4.357 4.357 4.543 -0.186 RESID 27 (R): CA 56.406 56.406 55.199 1.207 RESID 27 (R): CB 30.763 30.763 30.402 0.360 RESID 27 (R): H 8.162 8.162 8.054 0.108 RESID 28 (G): N 109.282 109.282 113.629 -4.347 RESID 28 (G): H 8.483 8.483 8.230 0.253 RESID 29 (K): N 120.396 120.396 120.415 -0.019 RESID 29 (K): HA 4.403 4.403 4.204 0.199 RESID 29 (K): CA 55.875 55.875 56.971 -1.096 RESID 29 (K): CB 33.293 33.293 32.895 0.398 RESID 29 (K): H 8.112 8.112 8.124 -0.012 N HA C CA CB H RESID 3 (T): -3.777 0.146 ----- ----- 0.095 -0.359 RESID 4 (I): 2.508 0.162 ----- -0.298 1.054 0.654 RESID 5 (L): -1.493 0.251 ----- -1.077 -0.001 -0.500 RESID 6 (R): ----- 0.168 ----- -0.348 -0.092 0.201 RESID 7 (F): 1.236 0.132 ----- ----- 0.157 0.170 RESID 8 (V): -4.331 0.226 ----- -0.674 0.022 -0.087 RESID 9 (A): 0.816 0.118 ----- -0.370 0.246 -0.436 RESID 10 (G): -0.455 ----- ----- -1.266 ----- 0.082 RESID 11 (Y): -5.156 0.201 ----- ----- ----- 0.469 RESID 12 (D): 1.263 0.485 ----- ----- -2.452 0.548 RESID 13 (I): 0.550 -0.270 ----- 1.679 1.119 0.772 RESID 14 (A): 0.770 0.280 ----- -1.122 0.795 0.162 RESID 15 (S): -0.970 0.205 ----- -1.663 0.111 0.171 RESID 16 (H): 4.088 0.029 ----- ----- -1.308 0.744 RESID 17 (K): 0.147 0.317 ----- -1.677 0.152 0.684 RESID 18 (K): 4.188 -0.031 ----- 0.578 ----- 0.873 RESID 19 (K): -0.796 -0.027 ----- -0.704 0.039 -0.247 RESID 20 (T): 1.578 -0.116 ----- 0.899 1.647 0.235 RESID 21 (G): -0.491 ----- ----- 0.725 ----- 0.818 RESID 22 (G): -3.637 ----- ----- 0.570 ----- 0.528 RESID 23 (Y): -5.472 -0.276 ----- ----- ----- 0.032 RESID 24 (P): ----- -0.079 ----- -0.569 -0.775 ----- RESID 25 (W): ----- -0.563 ----- 0.453 -1.401 -1.066 RESID 26 (E): -2.333 0.515 ----- 0.194 0.770 0.175 RESID 27 (R): -2.743 -0.186 ----- 1.207 0.360 0.108 RESID 28 (G): -4.347 ----- ----- ----- ----- 0.253 RESID 29 (K): -0.019 0.199 ----- -1.096 0.398 -0.012 DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 25 Average Difference: 0.677 +/- 2.731 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 32 Average Difference: -0.091 +/- 0.249 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: 0.973 ppm Count: 20 Average Difference: 0.228 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 21 Average Difference: 0.007 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 27 Average Difference: -0.213 +/- 0.469 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 125.998 -1.612 RESID 2 (K): HA 4.384 4.384 4.301 0.083 RESID 2 (K): CB 32.959 32.959 32.594 0.365 RESID 2 (K): H 9.052 9.052 8.601 0.451 RESID 3 (T): N 116.039 116.039 119.795 -3.756 RESID 3 (T): HA 4.216 4.216 4.096 0.120 RESID 3 (T): CB 68.928 68.928 68.658 0.270 RESID 3 (T): H 8.478 8.478 8.697 -0.219 RESID 4 (I): N 121.132 121.132 118.409 2.723 RESID 4 (I): HA 4.110 4.110 3.969 0.141 RESID 4 (I): CA 63.572 63.572 63.830 -0.258 RESID 4 (I): CB 37.954 37.954 36.849 1.105 RESID 4 (I): H 8.556 8.556 7.840 0.716 RESID 5 (L): N 119.569 119.569 121.053 -1.484 RESID 5 (L): HA 4.186 4.186 3.942 0.243 RESID 5 (L): CA 57.218 57.218 58.309 -1.091 RESID 5 (L): CB 41.080 41.080 41.066 0.014 RESID 5 (L): H 7.935 7.935 8.422 -0.487 RESID 6 (R): HA 4.127 4.127 3.958 0.169 RESID 6 (R): CA 58.711 58.711 59.027 -0.316 RESID 6 (R): CB 29.687 29.687 29.857 -0.170 RESID 6 (R): H 8.008 8.008 7.793 0.215 RESID 7 (F): N 118.637 118.637 117.567 1.070 RESID 7 (F): HA 4.478 4.478 4.370 0.108 RESID 7 (F): CB 39.113 39.113 38.937 0.176 RESID 7 (F): H 7.948 7.948 7.776 0.172 RESID 8 (V): N 116.441 116.441 120.780 -4.339 RESID 8 (V): HA 3.893 3.893 3.680 0.213 RESID 8 (V): CA 64.965 64.965 65.651 -0.686 RESID 8 (V): CB 31.865 31.865 31.843 0.022 RESID 8 (V): H 8.014 8.014 8.107 -0.093 RESID 9 (A): N 121.442 121.442 120.656 0.786 RESID 9 (A): HA 4.228 4.228 4.102 0.126 RESID 9 (A): CA 54.467 54.467 54.861 -0.394 RESID 9 (A): CB 18.479 18.479 18.217 0.262 RESID 9 (A): H 8.083 8.083 8.530 -0.447 RESID 10 (G): N 104.589 104.589 105.589 -1.000 RESID 10 (G): CA 44.663 44.663 45.993 -1.330 RESID 10 (G): H 8.134 8.134 8.024 0.110 RESID 11 (Y): N 118.591 118.591 123.720 -5.129 RESID 11 (Y): HA 4.323 4.323 4.185 0.138 RESID 11 (Y): H 8.006 8.006 7.416 0.590 RESID 12 (D): N 119.339 119.339 118.346 0.993 RESID 12 (D): HA 4.609 4.609 4.126 0.483 RESID 12 (D): CB 38.089 38.089 40.664 -2.575 RESID 12 (D): H 8.414 8.414 7.836 0.578 RESID 13 (I): N 119.097 119.097 118.467 0.630 RESID 13 (I): HA 3.994 3.994 4.012 -0.018 RESID 13 (I): CA 63.147 63.147 61.176 1.971 RESID 13 (I): CB 38.484 38.484 37.318 1.166 RESID 13 (I): H 8.156 8.156 7.541 0.615 RESID 14 (A): N 123.581 123.581 123.644 -0.063 RESID 14 (A): HA 4.238 4.238 4.138 0.100 RESID 14 (A): CA 53.618 53.618 55.166 -1.548 RESID 14 (A): CB 18.817 18.817 18.001 0.816 RESID 14 (A): H 8.274 8.274 8.381 -0.107 RESID 15 (S): N 112.583 112.583 112.884 -0.301 RESID 15 (S): HA 4.299 4.299 4.091 0.208 RESID 15 (S): CA 59.441 59.441 61.672 -2.231 RESID 15 (S): CB 63.403 63.403 62.871 0.532 RESID 15 (S): H 8.061 8.061 7.826 0.235 RESID 16 (H): N 120.408 120.408 117.400 3.008 RESID 16 (H): HA 4.696 4.696 4.595 0.101 RESID 16 (H): CB 28.483 28.483 30.731 -2.248 RESID 16 (H): H 8.159 8.159 7.601 0.557 RESID 17 (K): N 120.845 120.845 120.521 0.324 RESID 17 (K): HA 4.325 4.325 4.135 0.190 RESID 17 (K): CA 56.682 56.682 57.811 -1.129 RESID 17 (K): CB 32.996 32.996 33.112 -0.117 RESID 17 (K): H 8.080 8.080 7.628 0.452 RESID 18 (K): N 121.661 121.661 116.158 5.503 RESID 18 (K): HA 4.333 4.333 4.474 -0.141 RESID 18 (K): CA 56.579 56.579 56.152 0.427 RESID 18 (K): H 8.231 8.231 7.859 0.372 RESID 19 (K): N 122.316 122.316 123.973 -1.657 RESID 19 (K): HA 4.401 4.401 4.365 0.036 RESID 19 (K): CA 56.600 56.600 56.982 -0.382 RESID 19 (K): CB 32.973 32.973 33.083 -0.110 RESID 19 (K): H 8.392 8.392 8.649 -0.257 RESID 20 (T): N 113.974 113.974 112.242 1.732 RESID 20 (T): HA 4.405 4.405 4.576 -0.171 RESID 20 (T): CA 61.680 61.680 60.978 0.702 RESID 20 (T): CB 69.817 69.817 68.604 1.213 RESID 20 (T): H 8.085 8.085 7.642 0.443 RESID 21 (G): N 110.706 110.706 110.581 0.125 RESID 21 (G): CA 45.310 45.310 44.323 0.987 RESID 21 (G): H 8.360 8.360 8.747 -0.387 RESID 22 (G): N 107.728 107.728 107.876 -0.148 RESID 22 (G): CA 45.175 45.175 45.282 -0.107 RESID 22 (G): H 8.146 8.146 7.700 0.446 RESID 23 (Y): N 119.224 119.224 120.523 -1.299 RESID 23 (Y): HA 4.507 4.507 5.035 -0.528 RESID 23 (Y): H 7.870 7.870 7.780 0.090 RESID 24 (P): HA 4.381 4.381 4.510 -0.129 RESID 24 (P): CA 64.447 64.447 64.946 -0.499 RESID 24 (P): CB 31.516 31.516 32.384 -0.868 RESID 25 (W): HA 4.386 4.386 4.952 -0.566 RESID 25 (W): CA 57.752 57.752 57.298 0.454 RESID 25 (W): CB 28.488 28.488 29.893 -1.405 RESID 25 (W): H 6.924 6.924 7.993 -1.069 RESID 26 (E): N 119.971 119.971 122.029 -2.058 RESID 26 (E): HA 4.453 4.453 3.984 0.469 RESID 26 (E): CA 55.645 55.645 54.951 0.694 RESID 26 (E): CB 28.805 28.805 27.986 0.819 RESID 26 (E): H 7.653 7.653 7.550 0.103 RESID 27 (R): N 120.787 120.787 124.549 -3.762 RESID 27 (R): HA 4.357 4.357 4.154 0.203 RESID 27 (R): CA 56.406 56.406 56.795 -0.389 RESID 27 (R): CB 30.763 30.763 30.870 -0.107 RESID 27 (R): H 8.162 8.162 7.966 0.196 RESID 28 (G): N 109.282 109.282 106.242 3.040 RESID 28 (G): H 8.483 8.483 7.757 0.726 RESID 29 (K): N 120.396 120.396 120.772 -0.376 RESID 29 (K): HA 4.403 4.403 4.539 -0.136 RESID 29 (K): CA 55.875 55.875 56.364 -0.489 RESID 29 (K): CB 33.293 33.293 33.207 0.086 RESID 29 (K): H 8.112 8.112 8.500 -0.388 N HA C CA CB H RESID 3 (T): -3.756 0.120 ----- ----- 0.270 -0.219 RESID 4 (I): 2.723 0.141 ----- -0.258 1.105 0.716 RESID 5 (L): -1.484 0.243 ----- -1.091 0.014 -0.487 RESID 6 (R): ----- 0.169 ----- -0.316 -0.170 0.215 RESID 7 (F): 1.070 0.108 ----- ----- 0.176 0.172 RESID 8 (V): -4.339 0.213 ----- -0.686 0.022 -0.093 RESID 9 (A): 0.786 0.126 ----- -0.394 0.262 -0.447 RESID 10 (G): -1.000 ----- ----- -1.330 ----- 0.110 RESID 11 (Y): -5.129 0.138 ----- ----- ----- 0.590 RESID 12 (D): 0.993 0.483 ----- ----- -2.575 0.578 RESID 13 (I): 0.630 -0.018 ----- 1.971 1.166 0.615 RESID 14 (A): -0.063 0.100 ----- -1.548 0.816 -0.107 RESID 15 (S): -0.301 0.208 ----- -2.231 0.532 0.235 RESID 16 (H): 3.008 0.101 ----- ----- -2.248 0.557 RESID 17 (K): 0.324 0.190 ----- -1.129 -0.117 0.452 RESID 18 (K): 5.503 -0.141 ----- 0.427 ----- 0.372 RESID 19 (K): -1.657 0.036 ----- -0.382 -0.110 -0.257 RESID 20 (T): 1.732 -0.171 ----- 0.702 1.213 0.443 RESID 21 (G): 0.125 ----- ----- 0.987 ----- -0.387 RESID 22 (G): -0.148 ----- ----- -0.107 ----- 0.446 RESID 23 (Y): -1.299 -0.528 ----- ----- ----- 0.090 RESID 24 (P): ----- -0.129 ----- -0.499 -0.868 ----- RESID 25 (W): ----- -0.566 ----- 0.454 -1.405 -1.069 RESID 26 (E): -2.058 0.469 ----- 0.694 0.819 0.103 RESID 27 (R): -3.762 0.203 ----- -0.389 -0.107 0.196 RESID 28 (G): 3.040 ----- ----- ----- ----- 0.726 RESID 29 (K): -0.376 -0.136 ----- -0.489 0.086 -0.388 DATA CS_STAT_INFO N RMS: 2.453 ppm Count: 25 Average Difference: 0.282 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 32 Average Difference: -0.051 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 20 Average Difference: 0.281 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 0.987 ppm Count: 21 Average Difference: 0.036 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 27 Average Difference: -0.134 +/- 0.442 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 123.601 0.785 RESID 2 (K): HA 4.384 4.384 4.701 -0.317 RESID 2 (K): CB 32.959 32.959 33.382 -0.423 RESID 2 (K): H 9.052 9.052 8.627 0.425 RESID 3 (T): N 116.039 116.039 119.478 -3.439 RESID 3 (T): HA 4.216 4.216 4.034 0.182 RESID 3 (T): CB 68.928 68.928 68.844 0.084 RESID 3 (T): H 8.478 8.478 8.908 -0.430 RESID 4 (I): N 121.132 121.132 118.421 2.711 RESID 4 (I): HA 4.110 4.110 3.943 0.167 RESID 4 (I): CA 63.572 63.572 63.861 -0.289 RESID 4 (I): CB 37.954 37.954 36.938 1.016 RESID 4 (I): H 8.556 8.556 7.893 0.663 RESID 5 (L): N 119.569 119.569 121.076 -1.507 RESID 5 (L): HA 4.186 4.186 3.945 0.241 RESID 5 (L): CA 57.218 57.218 58.299 -1.081 RESID 5 (L): CB 41.080 41.080 41.068 0.012 RESID 5 (L): H 7.935 7.935 8.416 -0.481 RESID 6 (R): HA 4.127 4.127 3.957 0.170 RESID 6 (R): CA 58.711 58.711 59.054 -0.343 RESID 6 (R): CB 29.687 29.687 29.857 -0.170 RESID 6 (R): H 8.008 8.008 7.791 0.217 RESID 7 (F): N 118.637 118.637 117.637 1.000 RESID 7 (F): HA 4.478 4.478 4.377 0.101 RESID 7 (F): CB 39.113 39.113 38.922 0.191 RESID 7 (F): H 7.948 7.948 7.769 0.179 RESID 8 (V): N 116.441 116.441 120.768 -4.327 RESID 8 (V): HA 3.893 3.893 3.674 0.219 RESID 8 (V): CA 64.965 64.965 65.638 -0.673 RESID 8 (V): CB 31.865 31.865 31.842 0.023 RESID 8 (V): H 8.014 8.014 8.098 -0.084 RESID 9 (A): N 121.442 121.442 120.640 0.802 RESID 9 (A): HA 4.228 4.228 4.098 0.130 RESID 9 (A): CA 54.467 54.467 54.824 -0.357 RESID 9 (A): CB 18.479 18.479 18.229 0.250 RESID 9 (A): H 8.083 8.083 8.512 -0.429 RESID 10 (G): N 104.589 104.589 105.344 -0.755 RESID 10 (G): CA 44.663 44.663 45.930 -1.267 RESID 10 (G): H 8.134 8.134 8.023 0.111 RESID 11 (Y): N 118.591 118.591 123.716 -5.125 RESID 11 (Y): HA 4.323 4.323 4.178 0.145 RESID 11 (Y): H 8.006 8.006 7.462 0.544 RESID 12 (D): N 119.339 119.339 117.117 2.222 RESID 12 (D): HA 4.609 4.609 4.119 0.490 RESID 12 (D): CB 38.089 38.089 40.708 -2.619 RESID 12 (D): H 8.414 8.414 7.799 0.615 RESID 13 (I): N 119.097 119.097 118.120 0.977 RESID 13 (I): HA 3.994 3.994 3.988 0.006 RESID 13 (I): CA 63.147 63.147 61.793 1.354 RESID 13 (I): CB 38.484 38.484 37.469 1.015 RESID 13 (I): H 8.156 8.156 7.489 0.667 RESID 14 (A): N 123.581 123.581 123.704 -0.123 RESID 14 (A): HA 4.238 4.238 4.148 0.090 RESID 14 (A): CA 53.618 53.618 55.099 -1.481 RESID 14 (A): CB 18.817 18.817 18.121 0.696 RESID 14 (A): H 8.274 8.274 8.325 -0.051 RESID 15 (S): N 112.583 112.583 112.777 -0.194 RESID 15 (S): HA 4.299 4.299 4.130 0.169 RESID 15 (S): CA 59.441 59.441 61.532 -2.091 RESID 15 (S): CB 63.403 63.403 63.100 0.303 RESID 15 (S): H 8.061 8.061 7.831 0.230 RESID 16 (H): N 120.408 120.408 117.148 3.260 RESID 16 (H): HA 4.696 4.696 4.624 0.072 RESID 16 (H): CB 28.483 28.483 30.884 -2.401 RESID 16 (H): H 8.159 8.159 7.644 0.515 RESID 17 (K): N 120.845 120.845 119.948 0.897 RESID 17 (K): HA 4.325 4.325 4.169 0.156 RESID 17 (K): CA 56.682 56.682 58.024 -1.342 RESID 17 (K): CB 32.996 32.996 32.967 0.029 RESID 17 (K): H 8.080 8.080 7.983 0.097 RESID 18 (K): N 121.661 121.661 119.675 1.986 RESID 18 (K): HA 4.333 4.333 4.354 -0.021 RESID 18 (K): CA 56.579 56.579 55.908 0.671 RESID 18 (K): H 8.231 8.231 7.791 0.440 RESID 19 (K): N 122.316 122.316 123.575 -1.259 RESID 19 (K): HA 4.401 4.401 4.385 0.016 RESID 19 (K): CA 56.600 56.600 56.631 -0.031 RESID 19 (K): CB 32.973 32.973 33.417 -0.444 RESID 19 (K): H 8.392 8.392 8.633 -0.241 RESID 20 (T): N 113.974 113.974 112.054 1.920 RESID 20 (T): HA 4.405 4.405 4.444 -0.039 RESID 20 (T): CA 61.680 61.680 61.823 -0.143 RESID 20 (T): CB 69.817 69.817 69.853 -0.036 RESID 20 (T): H 8.085 8.085 7.584 0.501 RESID 21 (G): N 110.706 110.706 112.861 -2.155 RESID 21 (G): CA 45.310 45.310 45.492 -0.182 RESID 21 (G): H 8.360 8.360 8.345 0.015 RESID 22 (G): N 107.728 107.728 110.245 -2.517 RESID 22 (G): CA 45.175 45.175 45.444 -0.270 RESID 22 (G): H 8.146 8.146 7.995 0.151 RESID 23 (Y): N 119.224 119.224 124.581 -5.357 RESID 23 (Y): HA 4.507 4.507 4.726 -0.219 RESID 23 (Y): H 7.870 7.870 7.756 0.114 RESID 24 (P): HA 4.381 4.381 4.476 -0.095 RESID 24 (P): CA 64.447 64.447 64.911 -0.464 RESID 24 (P): CB 31.516 31.516 32.333 -0.817 RESID 25 (W): HA 4.386 4.386 4.799 -0.413 RESID 25 (W): CA 57.752 57.752 57.302 0.450 RESID 25 (W): CB 28.488 28.488 29.961 -1.473 RESID 25 (W): H 6.924 6.924 7.860 -0.936 RESID 26 (E): N 119.971 119.971 122.382 -2.411 RESID 26 (E): HA 4.453 4.453 3.963 0.490 RESID 26 (E): CA 55.645 55.645 55.501 0.145 RESID 26 (E): CB 28.805 28.805 27.997 0.808 RESID 26 (E): H 7.653 7.653 7.511 0.142 RESID 27 (R): N 120.787 120.787 123.664 -2.877 RESID 27 (R): HA 4.357 4.357 4.596 -0.239 RESID 27 (R): CA 56.406 56.406 55.475 0.930 RESID 27 (R): CB 30.763 30.763 31.643 -0.880 RESID 27 (R): H 8.162 8.162 7.729 0.433 RESID 28 (G): N 109.282 109.282 111.542 -2.260 RESID 28 (G): H 8.483 8.483 8.174 0.309 RESID 29 (K): N 120.396 120.396 121.134 -0.738 RESID 29 (K): HA 4.403 4.403 4.559 -0.156 RESID 29 (K): CA 55.875 55.875 57.835 -1.960 RESID 29 (K): CB 33.293 33.293 32.800 0.493 RESID 29 (K): H 8.112 8.112 8.762 -0.650 N HA C CA CB H RESID 3 (T): -3.439 0.182 ----- ----- 0.084 -0.430 RESID 4 (I): 2.711 0.167 ----- -0.289 1.016 0.663 RESID 5 (L): -1.507 0.241 ----- -1.081 0.012 -0.481 RESID 6 (R): ----- 0.170 ----- -0.343 -0.170 0.217 RESID 7 (F): 1.000 0.101 ----- ----- 0.191 0.179 RESID 8 (V): -4.327 0.219 ----- -0.673 0.023 -0.084 RESID 9 (A): 0.802 0.130 ----- -0.357 0.250 -0.429 RESID 10 (G): -0.755 ----- ----- -1.267 ----- 0.111 RESID 11 (Y): -5.125 0.145 ----- ----- ----- 0.544 RESID 12 (D): 2.222 0.490 ----- ----- -2.619 0.615 RESID 13 (I): 0.977 0.006 ----- 1.354 1.015 0.667 RESID 14 (A): -0.123 0.090 ----- -1.481 0.696 -0.051 RESID 15 (S): -0.194 0.169 ----- -2.091 0.303 0.230 RESID 16 (H): 3.260 0.072 ----- ----- -2.401 0.515 RESID 17 (K): 0.897 0.156 ----- -1.342 0.029 0.097 RESID 18 (K): 1.986 -0.021 ----- 0.671 ----- 0.440 RESID 19 (K): -1.259 0.016 ----- -0.031 -0.444 -0.241 RESID 20 (T): 1.920 -0.039 ----- -0.143 -0.036 0.501 RESID 21 (G): -2.155 ----- ----- -0.182 ----- 0.015 RESID 22 (G): -2.517 ----- ----- -0.270 ----- 0.151 RESID 23 (Y): -5.357 -0.219 ----- ----- ----- 0.114 RESID 24 (P): ----- -0.095 ----- -0.464 -0.817 ----- RESID 25 (W): ----- -0.413 ----- 0.450 -1.473 -0.936 RESID 26 (E): -2.411 0.490 ----- 0.145 0.808 0.142 RESID 27 (R): -2.877 -0.239 ----- 0.930 -0.880 0.433 RESID 28 (G): -2.260 ----- ----- ----- ----- 0.309 RESID 29 (K): -0.738 -0.156 ----- -1.960 0.493 -0.650 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 25 Average Difference: 0.739 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 32 Average Difference: -0.026 +/- 0.208 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: 0.987 ppm Count: 20 Average Difference: 0.421 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 21 Average Difference: 0.207 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 27 Average Difference: -0.114 +/- 0.419 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 122.282 2.104 RESID 2 (K): HA 4.384 4.384 4.446 -0.062 RESID 2 (K): CB 32.959 32.959 32.602 0.357 RESID 2 (K): H 9.052 9.052 8.574 0.478 RESID 3 (T): N 116.039 116.039 120.212 -4.173 RESID 3 (T): HA 4.216 4.216 3.992 0.224 RESID 3 (T): CB 68.928 68.928 68.840 0.088 RESID 3 (T): H 8.478 8.478 8.710 -0.232 RESID 4 (I): N 121.132 121.132 118.369 2.763 RESID 4 (I): HA 4.110 4.110 3.939 0.171 RESID 4 (I): CA 63.572 63.572 63.856 -0.284 RESID 4 (I): CB 37.954 37.954 36.947 1.006 RESID 4 (I): H 8.556 8.556 7.888 0.668 RESID 5 (L): N 119.569 119.569 121.081 -1.512 RESID 5 (L): HA 4.186 4.186 3.939 0.247 RESID 5 (L): CA 57.218 57.218 58.298 -1.080 RESID 5 (L): CB 41.080 41.080 41.060 0.020 RESID 5 (L): H 7.935 7.935 8.411 -0.476 RESID 6 (R): HA 4.127 4.127 3.957 0.170 RESID 6 (R): CA 58.711 58.711 59.097 -0.386 RESID 6 (R): CB 29.687 29.687 29.886 -0.199 RESID 6 (R): H 8.008 8.008 7.786 0.222 RESID 7 (F): N 118.637 118.637 117.644 0.993 RESID 7 (F): HA 4.478 4.478 4.374 0.104 RESID 7 (F): CB 39.113 39.113 38.928 0.185 RESID 7 (F): H 7.948 7.948 7.771 0.177 RESID 8 (V): N 116.441 116.441 120.763 -4.322 RESID 8 (V): HA 3.893 3.893 3.667 0.226 RESID 8 (V): CA 64.965 64.965 65.626 -0.661 RESID 8 (V): CB 31.865 31.865 31.834 0.031 RESID 8 (V): H 8.014 8.014 8.099 -0.085 RESID 9 (A): N 121.442 121.442 120.622 0.820 RESID 9 (A): HA 4.228 4.228 4.083 0.145 RESID 9 (A): CA 54.467 54.467 54.857 -0.390 RESID 9 (A): CB 18.479 18.479 18.201 0.278 RESID 9 (A): H 8.083 8.083 8.523 -0.440 RESID 10 (G): N 104.589 104.589 105.504 -0.915 RESID 10 (G): CA 44.663 44.663 46.045 -1.382 RESID 10 (G): H 8.134 8.134 8.042 0.092 RESID 11 (Y): N 118.591 118.591 123.552 -4.961 RESID 11 (Y): HA 4.323 4.323 4.156 0.167 RESID 11 (Y): H 8.006 8.006 7.475 0.531 RESID 12 (D): N 119.339 119.339 118.020 1.319 RESID 12 (D): HA 4.609 4.609 4.007 0.602 RESID 12 (D): CB 38.089 38.089 40.652 -2.563 RESID 12 (D): H 8.414 8.414 7.820 0.594 RESID 13 (I): N 119.097 119.097 118.953 0.144 RESID 13 (I): HA 3.994 3.994 3.809 0.185 RESID 13 (I): CA 63.147 63.147 61.612 1.534 RESID 13 (I): CB 38.484 38.484 37.524 0.960 RESID 13 (I): H 8.156 8.156 7.486 0.670 RESID 14 (A): N 123.581 123.581 120.957 2.624 RESID 14 (A): HA 4.238 4.238 4.169 0.069 RESID 14 (A): CA 53.618 53.618 54.657 -1.039 RESID 14 (A): CB 18.817 18.817 18.430 0.387 RESID 14 (A): H 8.274 8.274 8.189 0.085 RESID 15 (S): N 112.583 112.583 114.966 -2.383 RESID 15 (S): HA 4.299 4.299 4.226 0.073 RESID 15 (S): CA 59.441 59.441 60.891 -1.450 RESID 15 (S): CB 63.403 63.403 62.992 0.410 RESID 15 (S): H 8.061 8.061 7.824 0.237 RESID 16 (H): N 120.408 120.408 117.261 3.147 RESID 16 (H): HA 4.696 4.696 4.764 -0.068 RESID 16 (H): CB 28.483 28.483 29.814 -1.331 RESID 16 (H): H 8.159 8.159 7.692 0.467 RESID 17 (K): N 120.845 120.845 121.520 -0.675 RESID 17 (K): HA 4.325 4.325 4.126 0.199 RESID 17 (K): CA 56.682 56.682 58.922 -2.240 RESID 17 (K): CB 32.996 32.996 32.948 0.048 RESID 17 (K): H 8.080 8.080 7.428 0.652 RESID 18 (K): N 121.661 121.661 117.796 3.865 RESID 18 (K): HA 4.333 4.333 4.430 -0.097 RESID 18 (K): CA 56.579 56.579 56.382 0.197 RESID 18 (K): H 8.231 8.231 8.262 -0.031 RESID 19 (K): N 122.316 122.316 122.087 0.229 RESID 19 (K): HA 4.401 4.401 4.315 0.086 RESID 19 (K): CA 56.600 56.600 56.851 -0.251 RESID 19 (K): CB 32.973 32.973 33.178 -0.205 RESID 19 (K): H 8.392 8.392 8.717 -0.325 RESID 20 (T): N 113.974 113.974 112.708 1.266 RESID 20 (T): HA 4.405 4.405 4.308 0.097 RESID 20 (T): CA 61.680 61.680 62.097 -0.417 RESID 20 (T): CB 69.817 69.817 69.444 0.373 RESID 20 (T): H 8.085 8.085 7.425 0.660 RESID 21 (G): N 110.706 110.706 114.228 -3.522 RESID 21 (G): CA 45.310 45.310 44.619 0.691 RESID 21 (G): H 8.360 8.360 8.352 0.008 RESID 22 (G): N 107.728 107.728 110.993 -3.265 RESID 22 (G): CA 45.175 45.175 44.804 0.371 RESID 22 (G): H 8.146 8.146 8.441 -0.295 RESID 23 (Y): N 119.224 119.224 118.614 0.610 RESID 23 (Y): HA 4.507 4.507 4.879 -0.372 RESID 23 (Y): H 7.870 7.870 7.612 0.258 RESID 24 (P): HA 4.381 4.381 4.457 -0.076 RESID 24 (P): CA 64.447 64.447 64.903 -0.456 RESID 24 (P): CB 31.516 31.516 32.349 -0.833 RESID 25 (W): HA 4.386 4.386 4.947 -0.561 RESID 25 (W): CA 57.752 57.752 57.296 0.456 RESID 25 (W): CB 28.488 28.488 29.894 -1.406 RESID 25 (W): H 6.924 6.924 7.989 -1.065 RESID 26 (E): N 119.971 119.971 122.491 -2.520 RESID 26 (E): HA 4.453 4.453 3.932 0.521 RESID 26 (E): CA 55.645 55.645 55.451 0.194 RESID 26 (E): CB 28.805 28.805 27.853 0.952 RESID 26 (E): H 7.653 7.653 7.476 0.177 RESID 27 (R): N 120.787 120.787 124.430 -3.643 RESID 27 (R): HA 4.357 4.357 4.496 -0.139 RESID 27 (R): CA 56.406 56.406 55.862 0.544 RESID 27 (R): CB 30.763 30.763 31.221 -0.458 RESID 27 (R): H 8.162 8.162 8.013 0.149 RESID 28 (G): N 109.282 109.282 114.946 -5.664 RESID 28 (G): H 8.483 8.483 8.378 0.105 RESID 29 (K): N 120.396 120.396 119.802 0.594 RESID 29 (K): HA 4.403 4.403 4.642 -0.239 RESID 29 (K): CA 55.875 55.875 57.653 -1.778 RESID 29 (K): CB 33.293 33.293 33.493 -0.200 RESID 29 (K): H 8.112 8.112 8.582 -0.470 N HA C CA CB H RESID 3 (T): -4.173 0.224 ----- ----- 0.088 -0.232 RESID 4 (I): 2.763 0.171 ----- -0.284 1.006 0.668 RESID 5 (L): -1.512 0.247 ----- -1.080 0.020 -0.476 RESID 6 (R): ----- 0.170 ----- -0.386 -0.199 0.222 RESID 7 (F): 0.993 0.104 ----- ----- 0.185 0.177 RESID 8 (V): -4.322 0.226 ----- -0.661 0.031 -0.085 RESID 9 (A): 0.820 0.145 ----- -0.390 0.278 -0.440 RESID 10 (G): -0.915 ----- ----- -1.382 ----- 0.092 RESID 11 (Y): -4.961 0.167 ----- ----- ----- 0.531 RESID 12 (D): 1.319 0.602 ----- ----- -2.563 0.594 RESID 13 (I): 0.144 0.185 ----- 1.534 0.960 0.670 RESID 14 (A): 2.624 0.069 ----- -1.039 0.387 0.085 RESID 15 (S): -2.383 0.073 ----- -1.450 0.410 0.237 RESID 16 (H): 3.147 -0.068 ----- ----- -1.331 0.467 RESID 17 (K): -0.675 0.199 ----- -2.240 0.048 0.652 RESID 18 (K): 3.865 -0.097 ----- 0.197 ----- -0.031 RESID 19 (K): 0.229 0.086 ----- -0.251 -0.205 -0.325 RESID 20 (T): 1.266 0.097 ----- -0.417 0.373 0.660 RESID 21 (G): -3.522 ----- ----- 0.691 ----- 0.008 RESID 22 (G): -3.265 ----- ----- 0.371 ----- -0.295 RESID 23 (Y): 0.610 -0.372 ----- ----- ----- 0.258 RESID 24 (P): ----- -0.076 ----- -0.456 -0.833 ----- RESID 25 (W): ----- -0.561 ----- 0.456 -1.406 -1.065 RESID 26 (E): -2.520 0.521 ----- 0.194 0.952 0.177 RESID 27 (R): -3.643 -0.139 ----- 0.544 -0.458 0.149 RESID 28 (G): -5.664 ----- ----- ----- ----- 0.105 RESID 29 (K): 0.594 -0.239 ----- -1.778 -0.200 -0.470 DATA CS_STAT_INFO N RMS: 2.788 ppm Count: 25 Average Difference: 0.683 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 32 Average Difference: -0.065 +/- 0.226 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: 0.981 ppm Count: 20 Average Difference: 0.391 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.842 ppm Count: 21 Average Difference: 0.100 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 27 Average Difference: -0.104 +/- 0.432 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 122.886 1.500 RESID 2 (K): HA 4.384 4.384 4.613 -0.229 RESID 2 (K): CB 32.959 32.959 33.243 -0.284 RESID 2 (K): H 9.052 9.052 8.574 0.478 RESID 3 (T): N 116.039 116.039 119.972 -3.933 RESID 3 (T): HA 4.216 4.216 4.032 0.184 RESID 3 (T): CB 68.928 68.928 68.774 0.154 RESID 3 (T): H 8.478 8.478 8.888 -0.410 RESID 4 (I): N 121.132 121.132 117.931 3.201 RESID 4 (I): HA 4.110 4.110 3.930 0.180 RESID 4 (I): CA 63.572 63.572 63.892 -0.320 RESID 4 (I): CB 37.954 37.954 36.992 0.962 RESID 4 (I): H 8.556 8.556 7.848 0.708 RESID 5 (L): N 119.569 119.569 121.013 -1.444 RESID 5 (L): HA 4.186 4.186 3.935 0.251 RESID 5 (L): CA 57.218 57.218 58.302 -1.084 RESID 5 (L): CB 41.080 41.080 41.071 0.009 RESID 5 (L): H 7.935 7.935 8.427 -0.492 RESID 6 (R): HA 4.127 4.127 3.956 0.171 RESID 6 (R): CA 58.711 58.711 59.013 -0.302 RESID 6 (R): CB 29.687 29.687 29.796 -0.109 RESID 6 (R): H 8.008 8.008 7.805 0.203 RESID 7 (F): N 118.637 118.637 117.106 1.531 RESID 7 (F): HA 4.478 4.478 4.365 0.113 RESID 7 (F): CB 39.113 39.113 38.834 0.279 RESID 7 (F): H 7.948 7.948 7.799 0.149 RESID 8 (V): N 116.441 116.441 121.009 -4.568 RESID 8 (V): HA 3.893 3.893 3.740 0.153 RESID 8 (V): CA 64.965 64.965 65.320 -0.355 RESID 8 (V): CB 31.865 31.865 31.777 0.088 RESID 8 (V): H 8.014 8.014 8.085 -0.071 RESID 9 (A): N 121.442 121.442 120.685 0.757 RESID 9 (A): HA 4.228 4.228 4.132 0.096 RESID 9 (A): CA 54.467 54.467 54.925 -0.458 RESID 9 (A): CB 18.479 18.479 18.191 0.288 RESID 9 (A): H 8.083 8.083 8.483 -0.400 RESID 10 (G): N 104.589 104.589 105.488 -0.899 RESID 10 (G): CA 44.663 44.663 45.904 -1.241 RESID 10 (G): H 8.134 8.134 8.024 0.110 RESID 11 (Y): N 118.591 118.591 123.639 -5.048 RESID 11 (Y): HA 4.323 4.323 4.184 0.139 RESID 11 (Y): H 8.006 8.006 7.422 0.584 RESID 12 (D): N 119.339 119.339 118.033 1.306 RESID 12 (D): HA 4.609 4.609 4.123 0.486 RESID 12 (D): CB 38.089 38.089 40.953 -2.864 RESID 12 (D): H 8.414 8.414 7.858 0.556 RESID 13 (I): N 119.097 119.097 118.622 0.475 RESID 13 (I): HA 3.994 3.994 4.074 -0.080 RESID 13 (I): CA 63.147 63.147 61.300 1.847 RESID 13 (I): CB 38.484 38.484 37.272 1.212 RESID 13 (I): H 8.156 8.156 7.565 0.591 RESID 14 (A): N 123.581 123.581 123.683 -0.102 RESID 14 (A): HA 4.238 4.238 4.112 0.126 RESID 14 (A): CA 53.618 53.618 55.194 -1.576 RESID 14 (A): CB 18.817 18.817 18.074 0.743 RESID 14 (A): H 8.274 8.274 8.337 -0.063 RESID 15 (S): N 112.583 112.583 113.649 -1.066 RESID 15 (S): HA 4.299 4.299 4.020 0.279 RESID 15 (S): CA 59.441 59.441 61.676 -2.236 RESID 15 (S): CB 63.403 63.403 62.777 0.626 RESID 15 (S): H 8.061 8.061 7.794 0.267 RESID 16 (H): N 120.408 120.408 117.644 2.764 RESID 16 (H): HA 4.696 4.696 4.496 0.200 RESID 16 (H): CB 28.483 28.483 30.141 -1.658 RESID 16 (H): H 8.159 8.159 7.773 0.386 RESID 17 (K): N 120.845 120.845 120.345 0.500 RESID 17 (K): HA 4.325 4.325 4.135 0.190 RESID 17 (K): CA 56.682 56.682 58.682 -2.000 RESID 17 (K): CB 32.996 32.996 33.294 -0.298 RESID 17 (K): H 8.080 8.080 7.599 0.481 RESID 18 (K): N 121.661 121.661 117.670 3.991 RESID 18 (K): HA 4.333 4.333 4.455 -0.122 RESID 18 (K): CA 56.579 56.579 55.778 0.801 RESID 18 (K): H 8.231 8.231 8.093 0.138 RESID 19 (K): N 122.316 122.316 124.795 -2.479 RESID 19 (K): HA 4.401 4.401 4.358 0.043 RESID 19 (K): CA 56.600 56.600 57.159 -0.559 RESID 19 (K): CB 32.973 32.973 33.055 -0.082 RESID 19 (K): H 8.392 8.392 8.750 -0.358 RESID 20 (T): N 113.974 113.974 112.737 1.237 RESID 20 (T): HA 4.405 4.405 4.450 -0.045 RESID 20 (T): CA 61.680 61.680 61.300 0.380 RESID 20 (T): CB 69.817 69.817 68.376 1.441 RESID 20 (T): H 8.085 8.085 7.648 0.437 RESID 21 (G): N 110.706 110.706 110.619 0.087 RESID 21 (G): CA 45.310 45.310 45.928 -0.618 RESID 21 (G): H 8.360 8.360 7.959 0.401 RESID 22 (G): N 107.728 107.728 108.813 -1.085 RESID 22 (G): CA 45.175 45.175 44.778 0.397 RESID 22 (G): H 8.146 8.146 7.612 0.534 RESID 23 (Y): N 119.224 119.224 123.605 -4.381 RESID 23 (Y): HA 4.507 4.507 4.891 -0.384 RESID 23 (Y): H 7.870 7.870 7.860 0.010 RESID 24 (P): HA 4.381 4.381 4.405 -0.024 RESID 24 (P): CA 64.447 64.447 65.069 -0.622 RESID 24 (P): CB 31.516 31.516 32.207 -0.691 RESID 25 (W): HA 4.386 4.386 4.942 -0.556 RESID 25 (W): CA 57.752 57.752 57.285 0.467 RESID 25 (W): CB 28.488 28.488 29.900 -1.412 RESID 25 (W): H 6.924 6.924 7.985 -1.061 RESID 26 (E): N 119.971 119.971 122.718 -2.747 RESID 26 (E): HA 4.453 4.453 4.035 0.418 RESID 26 (E): CA 55.645 55.645 55.106 0.539 RESID 26 (E): CB 28.805 28.805 27.870 0.935 RESID 26 (E): H 7.653 7.653 7.594 0.059 RESID 27 (R): N 120.787 120.787 123.895 -3.108 RESID 27 (R): HA 4.357 4.357 4.305 0.052 RESID 27 (R): CA 56.406 56.406 56.194 0.212 RESID 27 (R): CB 30.763 30.763 30.812 -0.049 RESID 27 (R): H 8.162 8.162 7.664 0.498 RESID 28 (G): N 109.282 109.282 105.903 3.379 RESID 28 (G): H 8.483 8.483 7.414 1.069 RESID 29 (K): N 120.396 120.396 119.381 1.015 RESID 29 (K): HA 4.403 4.403 4.187 0.216 RESID 29 (K): CA 55.875 55.875 56.770 -0.895 RESID 29 (K): CB 33.293 33.293 32.887 0.406 RESID 29 (K): H 8.112 8.112 8.147 -0.035 N HA C CA CB H RESID 3 (T): -3.933 0.184 ----- ----- 0.154 -0.410 RESID 4 (I): 3.201 0.180 ----- -0.320 0.962 0.708 RESID 5 (L): -1.444 0.251 ----- -1.084 0.009 -0.492 RESID 6 (R): ----- 0.171 ----- -0.302 -0.109 0.203 RESID 7 (F): 1.531 0.113 ----- ----- 0.279 0.149 RESID 8 (V): -4.568 0.153 ----- -0.355 0.088 -0.071 RESID 9 (A): 0.757 0.096 ----- -0.458 0.288 -0.400 RESID 10 (G): -0.899 ----- ----- -1.241 ----- 0.110 RESID 11 (Y): -5.048 0.139 ----- ----- ----- 0.584 RESID 12 (D): 1.306 0.486 ----- ----- -2.864 0.556 RESID 13 (I): 0.475 -0.080 ----- 1.847 1.212 0.591 RESID 14 (A): -0.102 0.126 ----- -1.576 0.743 -0.063 RESID 15 (S): -1.066 0.279 ----- -2.236 0.626 0.267 RESID 16 (H): 2.764 0.200 ----- ----- -1.658 0.386 RESID 17 (K): 0.500 0.190 ----- -2.000 -0.298 0.481 RESID 18 (K): 3.991 -0.122 ----- 0.801 ----- 0.138 RESID 19 (K): -2.479 0.043 ----- -0.559 -0.082 -0.358 RESID 20 (T): 1.237 -0.045 ----- 0.380 1.441 0.437 RESID 21 (G): 0.087 ----- ----- -0.618 ----- 0.401 RESID 22 (G): -1.085 ----- ----- 0.397 ----- 0.534 RESID 23 (Y): -4.381 -0.384 ----- ----- ----- 0.010 RESID 24 (P): ----- -0.024 ----- -0.622 -0.691 ----- RESID 25 (W): ----- -0.556 ----- 0.467 -1.412 -1.061 RESID 26 (E): -2.747 0.418 ----- 0.539 0.935 0.059 RESID 27 (R): -3.108 0.052 ----- 0.212 -0.049 0.498 RESID 28 (G): 3.379 ----- ----- ----- ----- 1.069 RESID 29 (K): 1.015 0.216 ----- -0.895 0.406 -0.035 DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 25 Average Difference: 0.365 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 32 Average Difference: -0.036 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 20 Average Difference: 0.381 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 21 Average Difference: 0.015 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 27 Average Difference: -0.177 +/- 0.451 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 125.879 -1.493 RESID 2 (K): HA 4.384 4.384 4.231 0.153 RESID 2 (K): CB 32.959 32.959 32.531 0.428 RESID 2 (K): H 9.052 9.052 8.722 0.330 RESID 3 (T): N 116.039 116.039 120.009 -3.970 RESID 3 (T): HA 4.216 4.216 4.007 0.209 RESID 3 (T): CB 68.928 68.928 68.794 0.134 RESID 3 (T): H 8.478 8.478 8.619 -0.141 RESID 4 (I): N 121.132 121.132 118.553 2.579 RESID 4 (I): HA 4.110 4.110 3.939 0.171 RESID 4 (I): CA 63.572 63.572 63.894 -0.322 RESID 4 (I): CB 37.954 37.954 36.918 1.036 RESID 4 (I): H 8.556 8.556 7.902 0.654 RESID 5 (L): N 119.569 119.569 121.265 -1.696 RESID 5 (L): HA 4.186 4.186 3.961 0.225 RESID 5 (L): CA 57.218 57.218 58.217 -0.999 RESID 5 (L): CB 41.080 41.080 41.092 -0.012 RESID 5 (L): H 7.935 7.935 8.442 -0.507 RESID 6 (R): HA 4.127 4.127 3.993 0.134 RESID 6 (R): CA 58.711 58.711 58.625 0.086 RESID 6 (R): CB 29.687 29.687 29.439 0.249 RESID 6 (R): H 8.008 8.008 7.864 0.144 RESID 7 (F): N 118.637 118.637 117.785 0.852 RESID 7 (F): HA 4.478 4.478 4.417 0.061 RESID 7 (F): CB 39.113 39.113 38.847 0.266 RESID 7 (F): H 7.948 7.948 7.768 0.180 RESID 8 (V): N 116.441 116.441 120.772 -4.331 RESID 8 (V): HA 3.893 3.893 3.668 0.225 RESID 8 (V): CA 64.965 64.965 65.644 -0.679 RESID 8 (V): CB 31.865 31.865 31.832 0.033 RESID 8 (V): H 8.014 8.014 8.123 -0.109 RESID 9 (A): N 121.442 121.442 120.659 0.783 RESID 9 (A): HA 4.228 4.228 4.109 0.119 RESID 9 (A): CA 54.467 54.467 54.850 -0.383 RESID 9 (A): CB 18.479 18.479 18.236 0.243 RESID 9 (A): H 8.083 8.083 8.521 -0.438 RESID 10 (G): N 104.589 104.589 105.367 -0.778 RESID 10 (G): CA 44.663 44.663 45.938 -1.275 RESID 10 (G): H 8.134 8.134 8.043 0.091 RESID 11 (Y): N 118.591 118.591 123.649 -5.058 RESID 11 (Y): HA 4.323 4.323 4.129 0.194 RESID 11 (Y): H 8.006 8.006 7.444 0.562 RESID 12 (D): N 119.339 119.339 118.205 1.134 RESID 12 (D): HA 4.609 4.609 4.078 0.531 RESID 12 (D): CB 38.089 38.089 40.507 -2.418 RESID 12 (D): H 8.414 8.414 7.817 0.597 RESID 13 (I): N 119.097 119.097 118.159 0.938 RESID 13 (I): HA 3.994 3.994 3.777 0.217 RESID 13 (I): CA 63.147 63.147 61.676 1.471 RESID 13 (I): CB 38.484 38.484 37.470 1.014 RESID 13 (I): H 8.156 8.156 7.256 0.900 RESID 14 (A): N 123.581 123.581 123.068 0.513 RESID 14 (A): HA 4.238 4.238 4.055 0.183 RESID 14 (A): CA 53.618 53.618 54.574 -0.956 RESID 14 (A): CB 18.817 18.817 18.020 0.797 RESID 14 (A): H 8.274 8.274 8.393 -0.119 RESID 15 (S): N 112.583 112.583 113.542 -0.959 RESID 15 (S): HA 4.299 4.299 4.004 0.295 RESID 15 (S): CA 59.441 59.441 60.737 -1.296 RESID 15 (S): CB 63.403 63.403 63.029 0.374 RESID 15 (S): H 8.061 8.061 7.635 0.426 RESID 16 (H): N 120.408 120.408 115.870 4.538 RESID 16 (H): HA 4.696 4.696 4.818 -0.122 RESID 16 (H): CB 28.483 28.483 30.792 -2.309 RESID 16 (H): H 8.159 8.159 7.087 1.072 RESID 17 (K): N 120.845 120.845 121.713 -0.868 RESID 17 (K): HA 4.325 4.325 4.340 -0.015 RESID 17 (K): CA 56.682 56.682 58.153 -1.471 RESID 17 (K): CB 32.996 32.996 33.601 -0.605 RESID 17 (K): H 8.080 8.080 8.070 0.010 RESID 18 (K): N 121.661 121.661 118.921 2.740 RESID 18 (K): HA 4.333 4.333 4.444 -0.111 RESID 18 (K): CA 56.579 56.579 55.887 0.692 RESID 18 (K): H 8.231 8.231 7.568 0.663 RESID 19 (K): N 122.316 122.316 122.067 0.249 RESID 19 (K): HA 4.401 4.401 4.397 0.004 RESID 19 (K): CA 56.600 56.600 57.418 -0.818 RESID 19 (K): CB 32.973 32.973 32.556 0.417 RESID 19 (K): H 8.392 8.392 8.307 0.085 RESID 20 (T): N 113.974 113.974 112.024 1.950 RESID 20 (T): HA 4.405 4.405 4.402 0.003 RESID 20 (T): CA 61.680 61.680 61.389 0.291 RESID 20 (T): CB 69.817 69.817 70.189 -0.372 RESID 20 (T): H 8.085 8.085 7.338 0.747 RESID 21 (G): N 110.706 110.706 112.392 -1.686 RESID 21 (G): CA 45.310 45.310 45.005 0.305 RESID 21 (G): H 8.360 8.360 8.674 -0.314 RESID 22 (G): N 107.728 107.728 109.441 -1.713 RESID 22 (G): CA 45.175 45.175 44.434 0.742 RESID 22 (G): H 8.146 8.146 7.823 0.323 RESID 23 (Y): N 119.224 119.224 121.989 -2.765 RESID 23 (Y): HA 4.507 4.507 4.856 -0.349 RESID 23 (Y): H 7.870 7.870 7.945 -0.075 RESID 24 (P): HA 4.381 4.381 4.423 -0.042 RESID 24 (P): CA 64.447 64.447 65.153 -0.705 RESID 24 (P): CB 31.516 31.516 32.168 -0.652 RESID 25 (W): HA 4.386 4.386 4.953 -0.567 RESID 25 (W): CA 57.752 57.752 57.296 0.456 RESID 25 (W): CB 28.488 28.488 29.905 -1.417 RESID 25 (W): H 6.924 6.924 7.997 -1.073 RESID 26 (E): N 119.971 119.971 123.003 -3.032 RESID 26 (E): HA 4.453 4.453 4.024 0.429 RESID 26 (E): CA 55.645 55.645 54.683 0.962 RESID 26 (E): CB 28.805 28.805 27.992 0.813 RESID 26 (E): H 7.653 7.653 7.577 0.076 RESID 27 (R): N 120.787 120.787 125.340 -4.553 RESID 27 (R): HA 4.357 4.357 4.104 0.253 RESID 27 (R): CA 56.406 56.406 57.915 -1.509 RESID 27 (R): CB 30.763 30.763 30.609 0.154 RESID 27 (R): H 8.162 8.162 7.971 0.191 RESID 28 (G): N 109.282 109.282 105.593 3.689 RESID 28 (G): H 8.483 8.483 7.665 0.818 RESID 29 (K): N 120.396 120.396 120.094 0.302 RESID 29 (K): HA 4.403 4.403 4.297 0.106 RESID 29 (K): CA 55.875 55.875 56.690 -0.815 RESID 29 (K): CB 33.293 33.293 33.451 -0.158 RESID 29 (K): H 8.112 8.112 8.337 -0.225 N HA C CA CB H RESID 3 (T): -3.970 0.209 ----- ----- 0.134 -0.141 RESID 4 (I): 2.579 0.171 ----- -0.322 1.036 0.654 RESID 5 (L): -1.696 0.225 ----- -0.999 -0.012 -0.507 RESID 6 (R): ----- 0.134 ----- 0.086 0.249 0.144 RESID 7 (F): 0.852 0.061 ----- ----- 0.266 0.180 RESID 8 (V): -4.331 0.225 ----- -0.679 0.033 -0.109 RESID 9 (A): 0.783 0.119 ----- -0.383 0.243 -0.438 RESID 10 (G): -0.778 ----- ----- -1.275 ----- 0.091 RESID 11 (Y): -5.058 0.194 ----- ----- ----- 0.562 RESID 12 (D): 1.134 0.531 ----- ----- -2.418 0.597 RESID 13 (I): 0.938 0.217 ----- 1.471 1.014 0.900 RESID 14 (A): 0.513 0.183 ----- -0.956 0.797 -0.119 RESID 15 (S): -0.959 0.295 ----- -1.296 0.374 0.426 RESID 16 (H): 4.538 -0.122 ----- ----- -2.309 1.072 RESID 17 (K): -0.868 -0.015 ----- -1.471 -0.605 0.010 RESID 18 (K): 2.740 -0.111 ----- 0.692 ----- 0.663 RESID 19 (K): 0.249 0.004 ----- -0.818 0.417 0.085 RESID 20 (T): 1.950 0.003 ----- 0.291 -0.372 0.747 RESID 21 (G): -1.686 ----- ----- 0.305 ----- -0.314 RESID 22 (G): -1.713 ----- ----- 0.742 ----- 0.323 RESID 23 (Y): -2.765 -0.349 ----- ----- ----- -0.075 RESID 24 (P): ----- -0.042 ----- -0.705 -0.652 ----- RESID 25 (W): ----- -0.567 ----- 0.456 -1.417 -1.073 RESID 26 (E): -3.032 0.429 ----- 0.962 0.813 0.076 RESID 27 (R): -4.553 0.253 ----- -1.509 0.154 0.191 RESID 28 (G): 3.689 ----- ----- ----- ----- 0.818 RESID 29 (K): 0.302 0.106 ----- -0.815 -0.158 -0.225 DATA CS_STAT_INFO N RMS: 2.584 ppm Count: 25 Average Difference: 0.505 +/- 2.586 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 32 Average Difference: -0.094 +/- 0.218 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: 0.914 ppm Count: 20 Average Difference: 0.311 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 21 Average Difference: 0.095 +/- 0.951 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 27 Average Difference: -0.180 +/- 0.487 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 122.615 1.771 RESID 2 (K): HA 4.384 4.384 4.663 -0.279 RESID 2 (K): CB 32.959 32.959 33.959 -1.000 RESID 2 (K): H 9.052 9.052 8.126 0.926 RESID 3 (T): N 116.039 116.039 119.755 -3.716 RESID 3 (T): HA 4.216 4.216 4.094 0.122 RESID 3 (T): CB 68.928 68.928 68.851 0.077 RESID 3 (T): H 8.478 8.478 8.883 -0.405 RESID 4 (I): N 121.132 121.132 118.731 2.401 RESID 4 (I): HA 4.110 4.110 3.956 0.154 RESID 4 (I): CA 63.572 63.572 63.866 -0.294 RESID 4 (I): CB 37.954 37.954 36.874 1.079 RESID 4 (I): H 8.556 8.556 7.901 0.655 RESID 5 (L): N 119.569 119.569 121.036 -1.467 RESID 5 (L): HA 4.186 4.186 3.935 0.251 RESID 5 (L): CA 57.218 57.218 58.300 -1.082 RESID 5 (L): CB 41.080 41.080 41.068 0.012 RESID 5 (L): H 7.935 7.935 8.424 -0.489 RESID 6 (R): HA 4.127 4.127 3.948 0.179 RESID 6 (R): CA 58.711 58.711 59.002 -0.291 RESID 6 (R): CB 29.687 29.687 29.829 -0.142 RESID 6 (R): H 8.008 8.008 7.791 0.217 RESID 7 (F): N 118.637 118.637 117.429 1.208 RESID 7 (F): HA 4.478 4.478 4.345 0.133 RESID 7 (F): CB 39.113 39.113 38.819 0.294 RESID 7 (F): H 7.948 7.948 7.796 0.152 RESID 8 (V): N 116.441 116.441 121.049 -4.608 RESID 8 (V): HA 3.893 3.893 3.737 0.156 RESID 8 (V): CA 64.965 64.965 65.243 -0.278 RESID 8 (V): CB 31.865 31.865 31.392 0.473 RESID 8 (V): H 8.014 8.014 8.086 -0.072 RESID 9 (A): N 121.442 121.442 120.581 0.861 RESID 9 (A): HA 4.228 4.228 4.115 0.113 RESID 9 (A): CA 54.467 54.467 54.860 -0.393 RESID 9 (A): CB 18.479 18.479 18.386 0.093 RESID 9 (A): H 8.083 8.083 8.527 -0.444 RESID 10 (G): N 104.589 104.589 105.509 -0.920 RESID 10 (G): CA 44.663 44.663 45.959 -1.296 RESID 10 (G): H 8.134 8.134 8.008 0.126 RESID 11 (Y): N 118.591 118.591 123.388 -4.797 RESID 11 (Y): HA 4.323 4.323 4.115 0.208 RESID 11 (Y): H 8.006 8.006 7.433 0.573 RESID 12 (D): N 119.339 119.339 117.170 2.169 RESID 12 (D): HA 4.609 4.609 3.999 0.610 RESID 12 (D): CB 38.089 38.089 40.815 -2.726 RESID 12 (D): H 8.414 8.414 7.751 0.663 RESID 13 (I): N 119.097 119.097 118.476 0.621 RESID 13 (I): HA 3.994 3.994 3.887 0.107 RESID 13 (I): CA 63.147 63.147 61.395 1.752 RESID 13 (I): CB 38.484 38.484 37.463 1.021 RESID 13 (I): H 8.156 8.156 7.449 0.707 RESID 14 (A): N 123.581 123.581 123.380 0.201 RESID 14 (A): HA 4.238 4.238 4.094 0.144 RESID 14 (A): CA 53.618 53.618 54.878 -1.260 RESID 14 (A): CB 18.817 18.817 18.395 0.422 RESID 14 (A): H 8.274 8.274 8.405 -0.131 RESID 15 (S): N 112.583 112.583 112.979 -0.396 RESID 15 (S): HA 4.299 4.299 4.200 0.099 RESID 15 (S): CA 59.441 59.441 60.982 -1.541 RESID 15 (S): CB 63.403 63.403 62.820 0.583 RESID 15 (S): H 8.061 8.061 8.114 -0.053 RESID 16 (H): N 120.408 120.408 117.225 3.183 RESID 16 (H): HA 4.696 4.696 4.636 0.060 RESID 16 (H): CB 28.483 28.483 30.772 -2.289 RESID 16 (H): H 8.159 8.159 7.491 0.668 RESID 17 (K): N 120.845 120.845 119.644 1.201 RESID 17 (K): HA 4.325 4.325 4.311 0.014 RESID 17 (K): CA 56.682 56.682 57.746 -1.064 RESID 17 (K): CB 32.996 32.996 33.685 -0.689 RESID 17 (K): H 8.080 8.080 7.863 0.217 RESID 18 (K): N 121.661 121.661 117.931 3.730 RESID 18 (K): HA 4.333 4.333 4.399 -0.066 RESID 18 (K): CA 56.579 56.579 56.493 0.086 RESID 18 (K): H 8.231 8.231 7.712 0.519 RESID 19 (K): N 122.316 122.316 123.631 -1.315 RESID 19 (K): HA 4.401 4.401 4.517 -0.116 RESID 19 (K): CA 56.600 56.600 56.422 0.178 RESID 19 (K): CB 32.973 32.973 33.049 -0.076 RESID 19 (K): H 8.392 8.392 8.401 -0.009 RESID 20 (T): N 113.974 113.974 122.283 -8.309 RESID 20 (T): HA 4.405 4.405 4.567 -0.162 RESID 20 (T): CA 61.680 61.680 60.927 0.753 RESID 20 (T): CB 69.817 69.817 68.894 0.923 RESID 20 (T): H 8.085 8.085 8.543 -0.458 RESID 21 (G): N 110.706 110.706 110.558 0.148 RESID 21 (G): CA 45.310 45.310 45.803 -0.493 RESID 21 (G): H 8.360 8.360 7.988 0.372 RESID 22 (G): N 107.728 107.728 110.446 -2.718 RESID 22 (G): CA 45.175 45.175 44.584 0.591 RESID 22 (G): H 8.146 8.146 7.850 0.296 RESID 23 (Y): N 119.224 119.224 118.948 0.276 RESID 23 (Y): HA 4.507 4.507 4.684 -0.177 RESID 23 (Y): H 7.870 7.870 7.683 0.187 RESID 24 (P): HA 4.381 4.381 4.395 -0.014 RESID 24 (P): CA 64.447 64.447 65.109 -0.662 RESID 24 (P): CB 31.516 31.516 32.181 -0.665 RESID 25 (W): HA 4.386 4.386 4.992 -0.606 RESID 25 (W): CA 57.752 57.752 57.574 0.178 RESID 25 (W): CB 28.488 28.488 29.529 -1.041 RESID 25 (W): H 6.924 6.924 8.044 -1.120 RESID 26 (E): N 119.971 119.971 120.060 -0.089 RESID 26 (E): HA 4.453 4.453 3.856 0.597 RESID 26 (E): CA 55.645 55.645 55.545 0.100 RESID 26 (E): CB 28.805 28.805 27.993 0.812 RESID 26 (E): H 7.653 7.653 7.426 0.227 RESID 27 (R): N 120.787 120.787 120.442 0.345 RESID 27 (R): HA 4.357 4.357 4.113 0.244 RESID 27 (R): CA 56.406 56.406 57.889 -1.483 RESID 27 (R): CB 30.763 30.763 30.388 0.375 RESID 27 (R): H 8.162 8.162 7.413 0.749 RESID 28 (G): N 109.282 109.282 105.424 3.858 RESID 28 (G): H 8.483 8.483 8.032 0.451 RESID 29 (K): N 120.396 120.396 123.024 -2.628 RESID 29 (K): HA 4.403 4.403 4.437 -0.034 RESID 29 (K): CA 55.875 55.875 56.474 -0.599 RESID 29 (K): CB 33.293 33.293 32.642 0.651 RESID 29 (K): H 8.112 8.112 8.564 -0.452 N HA C CA CB H RESID 3 (T): -3.716 0.122 ----- ----- 0.077 -0.405 RESID 4 (I): 2.401 0.154 ----- -0.294 1.079 0.655 RESID 5 (L): -1.467 0.251 ----- -1.082 0.012 -0.489 RESID 6 (R): ----- 0.179 ----- -0.291 -0.142 0.217 RESID 7 (F): 1.208 0.133 ----- ----- 0.294 0.152 RESID 8 (V): -4.608 0.156 ----- -0.278 0.473 -0.072 RESID 9 (A): 0.861 0.113 ----- -0.393 0.093 -0.444 RESID 10 (G): -0.920 ----- ----- -1.296 ----- 0.126 RESID 11 (Y): -4.797 0.208 ----- ----- ----- 0.573 RESID 12 (D): 2.169 0.610 ----- ----- -2.726 0.663 RESID 13 (I): 0.621 0.107 ----- 1.752 1.021 0.707 RESID 14 (A): 0.201 0.144 ----- -1.260 0.422 -0.131 RESID 15 (S): -0.396 0.099 ----- -1.541 0.583 -0.053 RESID 16 (H): 3.183 0.060 ----- ----- -2.289 0.668 RESID 17 (K): 1.201 0.014 ----- -1.064 -0.689 0.217 RESID 18 (K): 3.730 -0.066 ----- 0.086 ----- 0.519 RESID 19 (K): -1.315 -0.116 ----- 0.178 -0.076 -0.009 RESID 20 (T): -8.309 -0.162 ----- 0.753 0.923 -0.458 RESID 21 (G): 0.148 ----- ----- -0.493 ----- 0.372 RESID 22 (G): -2.718 ----- ----- 0.591 ----- 0.296 RESID 23 (Y): 0.276 -0.177 ----- ----- ----- 0.187 RESID 24 (P): ----- -0.014 ----- -0.662 -0.665 ----- RESID 25 (W): ----- -0.606 ----- 0.178 -1.041 -1.120 RESID 26 (E): -0.089 0.597 ----- 0.100 0.812 0.227 RESID 27 (R): 0.345 0.244 ----- -1.483 0.375 0.749 RESID 28 (G): 3.858 ----- ----- ----- ----- 0.451 RESID 29 (K): -2.628 -0.034 ----- -0.599 0.651 -0.452 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 25 Average Difference: 0.360 +/- 2.886 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 32 Average Difference: -0.093 +/- 0.237 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: 0.885 ppm Count: 20 Average Difference: 0.355 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.996 ppm Count: 21 Average Difference: 0.086 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 27 Average Difference: -0.151 +/- 0.487 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 124.757 -0.371 RESID 2 (K): HA 4.384 4.384 4.554 -0.170 RESID 2 (K): CB 32.959 32.959 33.056 -0.097 RESID 2 (K): H 9.052 9.052 8.316 0.736 RESID 3 (T): N 116.039 116.039 119.790 -3.751 RESID 3 (T): HA 4.216 4.216 4.090 0.126 RESID 3 (T): CB 68.928 68.928 68.840 0.088 RESID 3 (T): H 8.478 8.478 8.870 -0.392 RESID 4 (I): N 121.132 121.132 118.639 2.493 RESID 4 (I): HA 4.110 4.110 3.968 0.142 RESID 4 (I): CA 63.572 63.572 63.835 -0.263 RESID 4 (I): CB 37.954 37.954 36.835 1.119 RESID 4 (I): H 8.556 8.556 7.869 0.687 RESID 5 (L): N 119.569 119.569 121.079 -1.510 RESID 5 (L): HA 4.186 4.186 3.939 0.247 RESID 5 (L): CA 57.218 57.218 58.292 -1.074 RESID 5 (L): CB 41.080 41.080 41.089 -0.008 RESID 5 (L): H 7.935 7.935 8.442 -0.507 RESID 6 (R): HA 4.127 4.127 3.965 0.162 RESID 6 (R): CA 58.711 58.711 59.072 -0.361 RESID 6 (R): CB 29.687 29.687 29.747 -0.060 RESID 6 (R): H 8.008 8.008 7.817 0.191 RESID 7 (F): N 118.637 118.637 117.319 1.318 RESID 7 (F): HA 4.478 4.478 4.352 0.126 RESID 7 (F): CB 39.113 39.113 38.832 0.281 RESID 7 (F): H 7.948 7.948 7.800 0.148 RESID 8 (V): N 116.441 116.441 121.068 -4.627 RESID 8 (V): HA 3.893 3.893 3.740 0.153 RESID 8 (V): CA 64.965 64.965 65.242 -0.277 RESID 8 (V): CB 31.865 31.865 31.404 0.461 RESID 8 (V): H 8.014 8.014 8.088 -0.074 RESID 9 (A): N 121.442 121.442 120.638 0.804 RESID 9 (A): HA 4.228 4.228 4.153 0.075 RESID 9 (A): CA 54.467 54.467 54.903 -0.436 RESID 9 (A): CB 18.479 18.479 18.413 0.066 RESID 9 (A): H 8.083 8.083 8.546 -0.463 RESID 10 (G): N 104.589 104.589 104.602 -0.013 RESID 10 (G): CA 44.663 44.663 45.797 -1.134 RESID 10 (G): H 8.134 8.134 8.079 0.056 RESID 11 (Y): N 118.591 118.591 123.525 -4.934 RESID 11 (Y): HA 4.323 4.323 4.178 0.144 RESID 11 (Y): H 8.006 8.006 7.855 0.151 RESID 12 (D): N 119.339 119.339 117.793 1.546 RESID 12 (D): HA 4.609 4.609 4.098 0.511 RESID 12 (D): CB 38.089 38.089 40.727 -2.638 RESID 12 (D): H 8.414 8.414 7.777 0.637 RESID 13 (I): N 119.097 119.097 117.848 1.249 RESID 13 (I): HA 3.994 3.994 4.271 -0.277 RESID 13 (I): CA 63.147 63.147 61.716 1.431 RESID 13 (I): CB 38.484 38.484 37.132 1.352 RESID 13 (I): H 8.156 8.156 7.397 0.759 RESID 14 (A): N 123.581 123.581 123.395 0.186 RESID 14 (A): HA 4.238 4.238 3.978 0.260 RESID 14 (A): CA 53.618 53.618 55.016 -1.398 RESID 14 (A): CB 18.817 18.817 17.994 0.823 RESID 14 (A): H 8.274 8.274 8.041 0.233 RESID 15 (S): N 112.583 112.583 114.355 -1.772 RESID 15 (S): HA 4.299 4.299 4.105 0.194 RESID 15 (S): CA 59.441 59.441 61.511 -2.070 RESID 15 (S): CB 63.403 63.403 62.969 0.434 RESID 15 (S): H 8.061 8.061 8.046 0.015 RESID 16 (H): N 120.408 120.408 118.341 2.067 RESID 16 (H): HA 4.696 4.696 4.643 0.053 RESID 16 (H): CB 28.483 28.483 29.582 -1.099 RESID 16 (H): H 8.159 8.159 7.724 0.435 RESID 17 (K): N 120.845 120.845 119.985 0.860 RESID 17 (K): HA 4.325 4.325 3.998 0.327 RESID 17 (K): CA 56.682 56.682 58.365 -1.683 RESID 17 (K): CB 32.996 32.996 32.844 0.152 RESID 17 (K): H 8.080 8.080 7.147 0.933 RESID 18 (K): N 121.661 121.661 116.044 5.617 RESID 18 (K): HA 4.333 4.333 4.430 -0.097 RESID 18 (K): CA 56.579 56.579 56.384 0.195 RESID 18 (K): H 8.231 8.231 7.870 0.361 RESID 19 (K): N 122.316 122.316 121.014 1.302 RESID 19 (K): HA 4.401 4.401 4.582 -0.181 RESID 19 (K): CA 56.600 56.600 56.459 0.141 RESID 19 (K): CB 32.973 32.973 34.149 -1.176 RESID 19 (K): H 8.392 8.392 8.422 -0.030 RESID 20 (T): N 113.974 113.974 115.218 -1.244 RESID 20 (T): HA 4.405 4.405 4.581 -0.176 RESID 20 (T): CA 61.680 61.680 61.052 0.628 RESID 20 (T): CB 69.817 69.817 69.762 0.055 RESID 20 (T): H 8.085 8.085 8.379 -0.294 RESID 21 (G): N 110.706 110.706 108.473 2.233 RESID 21 (G): CA 45.310 45.310 45.620 -0.310 RESID 21 (G): H 8.360 8.360 8.250 0.110 RESID 22 (G): N 107.728 107.728 110.829 -3.101 RESID 22 (G): CA 45.175 45.175 44.495 0.680 RESID 22 (G): H 8.146 8.146 7.898 0.248 RESID 23 (Y): N 119.224 119.224 124.288 -5.064 RESID 23 (Y): HA 4.507 4.507 4.724 -0.217 RESID 23 (Y): H 7.870 7.870 7.924 -0.054 RESID 24 (P): HA 4.381 4.381 4.430 -0.049 RESID 24 (P): CA 64.447 64.447 65.026 -0.579 RESID 24 (P): CB 31.516 31.516 32.221 -0.705 RESID 25 (W): HA 4.386 4.386 4.950 -0.564 RESID 25 (W): CA 57.752 57.752 57.298 0.454 RESID 25 (W): CB 28.488 28.488 29.896 -1.408 RESID 25 (W): H 6.924 6.924 7.992 -1.068 RESID 26 (E): N 119.971 119.971 122.436 -2.465 RESID 26 (E): HA 4.453 4.453 3.998 0.455 RESID 26 (E): CA 55.645 55.645 55.285 0.360 RESID 26 (E): CB 28.805 28.805 27.828 0.977 RESID 26 (E): H 7.653 7.653 7.584 0.069 RESID 27 (R): N 120.787 120.787 124.211 -3.424 RESID 27 (R): HA 4.357 4.357 4.431 -0.074 RESID 27 (R): CA 56.406 56.406 56.028 0.378 RESID 27 (R): CB 30.763 30.763 31.243 -0.480 RESID 27 (R): H 8.162 8.162 7.866 0.296 RESID 28 (G): N 109.282 109.282 108.906 0.376 RESID 28 (G): H 8.483 8.483 7.945 0.538 RESID 29 (K): N 120.396 120.396 122.013 -1.617 RESID 29 (K): HA 4.403 4.403 4.297 0.106 RESID 29 (K): CA 55.875 55.875 56.584 -0.709 RESID 29 (K): CB 33.293 33.293 32.627 0.666 RESID 29 (K): H 8.112 8.112 8.372 -0.260 N HA C CA CB H RESID 3 (T): -3.751 0.126 ----- ----- 0.088 -0.392 RESID 4 (I): 2.493 0.142 ----- -0.263 1.119 0.687 RESID 5 (L): -1.510 0.247 ----- -1.074 -0.008 -0.507 RESID 6 (R): ----- 0.162 ----- -0.361 -0.060 0.191 RESID 7 (F): 1.318 0.126 ----- ----- 0.281 0.148 RESID 8 (V): -4.627 0.153 ----- -0.277 0.461 -0.074 RESID 9 (A): 0.804 0.075 ----- -0.436 0.066 -0.463 RESID 10 (G): -0.013 ----- ----- -1.134 ----- 0.056 RESID 11 (Y): -4.934 0.144 ----- ----- ----- 0.151 RESID 12 (D): 1.546 0.511 ----- ----- -2.638 0.637 RESID 13 (I): 1.249 -0.277 ----- 1.431 1.352 0.759 RESID 14 (A): 0.186 0.260 ----- -1.398 0.823 0.233 RESID 15 (S): -1.772 0.194 ----- -2.070 0.434 0.015 RESID 16 (H): 2.067 0.053 ----- ----- -1.099 0.435 RESID 17 (K): 0.860 0.327 ----- -1.683 0.152 0.933 RESID 18 (K): 5.617 -0.097 ----- 0.195 ----- 0.361 RESID 19 (K): 1.302 -0.181 ----- 0.141 -1.176 -0.030 RESID 20 (T): -1.244 -0.176 ----- 0.628 0.055 -0.294 RESID 21 (G): 2.233 ----- ----- -0.310 ----- 0.110 RESID 22 (G): -3.101 ----- ----- 0.680 ----- 0.248 RESID 23 (Y): -5.064 -0.217 ----- ----- ----- -0.054 RESID 24 (P): ----- -0.049 ----- -0.579 -0.705 ----- RESID 25 (W): ----- -0.564 ----- 0.454 -1.408 -1.068 RESID 26 (E): -2.465 0.455 ----- 0.360 0.977 0.069 RESID 27 (R): -3.424 -0.074 ----- 0.378 -0.480 0.296 RESID 28 (G): 0.376 ----- ----- ----- ----- 0.538 RESID 29 (K): -1.617 0.106 ----- -0.709 0.666 -0.260 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 25 Average Difference: 0.554 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 32 Average Difference: -0.054 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.904 ppm Count: 20 Average Difference: 0.301 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 21 Average Difference: 0.057 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 27 Average Difference: -0.128 +/- 0.450 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 122.692 1.694 RESID 2 (K): HA 4.384 4.384 4.401 -0.017 RESID 2 (K): CB 32.959 32.959 33.113 -0.154 RESID 2 (K): H 9.052 9.052 8.236 0.816 RESID 3 (T): N 116.039 116.039 116.318 -0.279 RESID 3 (T): HA 4.216 4.216 4.366 -0.150 RESID 3 (T): CB 68.928 68.928 68.943 -0.015 RESID 3 (T): H 8.478 8.478 8.529 -0.051 RESID 4 (I): N 121.132 121.132 118.523 2.609 RESID 4 (I): HA 4.110 4.110 4.277 -0.167 RESID 4 (I): CA 63.572 63.572 63.284 0.288 RESID 4 (I): CB 37.954 37.954 36.955 0.999 RESID 4 (I): H 8.556 8.556 7.932 0.624 RESID 5 (L): N 119.569 119.569 121.364 -1.795 RESID 5 (L): HA 4.186 4.186 3.963 0.223 RESID 5 (L): CA 57.218 57.218 58.454 -1.236 RESID 5 (L): CB 41.080 41.080 40.967 0.113 RESID 5 (L): H 7.935 7.935 7.539 0.396 RESID 6 (R): HA 4.127 4.127 3.946 0.181 RESID 6 (R): CA 58.711 58.711 58.830 -0.119 RESID 6 (R): CB 29.687 29.687 29.697 -0.010 RESID 6 (R): H 8.008 8.008 8.182 -0.174 RESID 7 (F): N 118.637 118.637 117.484 1.153 RESID 7 (F): HA 4.478 4.478 4.374 0.104 RESID 7 (F): CB 39.113 39.113 38.947 0.166 RESID 7 (F): H 7.948 7.948 7.698 0.250 RESID 8 (V): N 116.441 116.441 120.973 -4.532 RESID 8 (V): HA 3.893 3.893 3.739 0.154 RESID 8 (V): CA 64.965 64.965 65.278 -0.313 RESID 8 (V): CB 31.865 31.865 31.370 0.495 RESID 8 (V): H 8.014 8.014 8.567 -0.553 RESID 9 (A): N 121.442 121.442 120.662 0.780 RESID 9 (A): HA 4.228 4.228 4.152 0.076 RESID 9 (A): CA 54.467 54.467 54.757 -0.290 RESID 9 (A): CB 18.479 18.479 18.391 0.088 RESID 9 (A): H 8.083 8.083 8.436 -0.353 RESID 10 (G): N 104.589 104.589 104.706 -0.117 RESID 10 (G): CA 44.663 44.663 45.774 -1.111 RESID 10 (G): H 8.134 8.134 8.176 -0.042 RESID 11 (Y): N 118.591 118.591 123.494 -4.903 RESID 11 (Y): HA 4.323 4.323 4.202 0.121 RESID 11 (Y): H 8.006 8.006 7.614 0.392 RESID 12 (D): N 119.339 119.339 117.770 1.569 RESID 12 (D): HA 4.609 4.609 3.976 0.633 RESID 12 (D): CB 38.089 38.089 40.555 -2.466 RESID 12 (D): H 8.414 8.414 7.681 0.733 RESID 13 (I): N 119.097 119.097 117.293 1.804 RESID 13 (I): HA 3.994 3.994 3.822 0.172 RESID 13 (I): CA 63.147 63.147 61.757 1.390 RESID 13 (I): CB 38.484 38.484 37.062 1.422 RESID 13 (I): H 8.156 8.156 7.500 0.656 RESID 14 (A): N 123.581 123.581 123.536 0.045 RESID 14 (A): HA 4.238 4.238 4.075 0.163 RESID 14 (A): CA 53.618 53.618 54.993 -1.375 RESID 14 (A): CB 18.817 18.817 17.932 0.885 RESID 14 (A): H 8.274 8.274 7.854 0.420 RESID 15 (S): N 112.583 112.583 113.878 -1.295 RESID 15 (S): HA 4.299 4.299 4.080 0.219 RESID 15 (S): CA 59.441 59.441 61.489 -2.048 RESID 15 (S): CB 63.403 63.403 63.076 0.327 RESID 15 (S): H 8.061 8.061 7.727 0.334 RESID 16 (H): N 120.408 120.408 117.733 2.675 RESID 16 (H): HA 4.696 4.696 4.526 0.170 RESID 16 (H): CB 28.483 28.483 29.977 -1.494 RESID 16 (H): H 8.159 8.159 7.612 0.547 RESID 17 (K): N 120.845 120.845 119.218 1.627 RESID 17 (K): HA 4.325 4.325 4.121 0.204 RESID 17 (K): CA 56.682 56.682 57.477 -0.795 RESID 17 (K): CB 32.996 32.996 33.219 -0.223 RESID 17 (K): H 8.080 8.080 7.737 0.343 RESID 18 (K): N 121.661 121.661 118.203 3.458 RESID 18 (K): HA 4.333 4.333 4.059 0.274 RESID 18 (K): CA 56.579 56.579 56.876 -0.297 RESID 18 (K): H 8.231 8.231 7.932 0.299 RESID 19 (K): N 122.316 122.316 122.073 0.243 RESID 19 (K): HA 4.401 4.401 4.119 0.282 RESID 19 (K): CA 56.600 56.600 57.617 -1.017 RESID 19 (K): CB 32.973 32.973 32.255 0.718 RESID 19 (K): H 8.392 8.392 8.653 -0.261 RESID 20 (T): N 113.974 113.974 111.665 2.309 RESID 20 (T): HA 4.405 4.405 4.522 -0.117 RESID 20 (T): CA 61.680 61.680 61.697 -0.017 RESID 20 (T): CB 69.817 69.817 67.222 2.595 RESID 20 (T): H 8.085 8.085 7.892 0.193 RESID 21 (G): N 110.706 110.706 110.850 -0.144 RESID 21 (G): CA 45.310 45.310 45.709 -0.399 RESID 21 (G): H 8.360 8.360 8.096 0.264 RESID 22 (G): N 107.728 107.728 107.591 0.137 RESID 22 (G): CA 45.175 45.175 45.190 -0.014 RESID 22 (G): H 8.146 8.146 8.221 -0.075 RESID 23 (Y): N 119.224 119.224 119.945 -0.721 RESID 23 (Y): HA 4.507 4.507 4.923 -0.416 RESID 23 (Y): H 7.870 7.870 7.650 0.220 RESID 24 (P): HA 4.381 4.381 4.433 -0.052 RESID 24 (P): CA 64.447 64.447 65.046 -0.599 RESID 24 (P): CB 31.516 31.516 32.277 -0.761 RESID 25 (W): HA 4.386 4.386 4.950 -0.564 RESID 25 (W): CA 57.752 57.752 57.294 0.459 RESID 25 (W): CB 28.488 28.488 29.907 -1.419 RESID 25 (W): H 6.924 6.924 7.992 -1.068 RESID 26 (E): N 119.971 119.971 121.975 -2.004 RESID 26 (E): HA 4.453 4.453 4.040 0.413 RESID 26 (E): CA 55.645 55.645 55.278 0.367 RESID 26 (E): CB 28.805 28.805 28.159 0.646 RESID 26 (E): H 7.653 7.653 7.661 -0.008 RESID 27 (R): N 120.787 120.787 123.870 -3.083 RESID 27 (R): HA 4.357 4.357 4.361 -0.004 RESID 27 (R): CA 56.406 56.406 56.511 -0.105 RESID 27 (R): CB 30.763 30.763 30.364 0.399 RESID 27 (R): H 8.162 8.162 7.631 0.531 RESID 28 (G): N 109.282 109.282 107.155 2.127 RESID 28 (G): H 8.483 8.483 7.816 0.667 RESID 29 (K): N 120.396 120.396 117.366 3.030 RESID 29 (K): HA 4.403 4.403 4.345 0.058 RESID 29 (K): CA 55.875 55.875 56.691 -0.816 RESID 29 (K): CB 33.293 33.293 33.680 -0.387 RESID 29 (K): H 8.112 8.112 8.215 -0.103 N HA C CA CB H RESID 3 (T): -0.279 -0.150 ----- ----- -0.015 -0.051 RESID 4 (I): 2.609 -0.167 ----- 0.288 0.999 0.624 RESID 5 (L): -1.795 0.223 ----- -1.236 0.113 0.396 RESID 6 (R): ----- 0.181 ----- -0.119 -0.010 -0.174 RESID 7 (F): 1.153 0.104 ----- ----- 0.166 0.250 RESID 8 (V): -4.532 0.154 ----- -0.313 0.495 -0.553 RESID 9 (A): 0.780 0.076 ----- -0.290 0.088 -0.353 RESID 10 (G): -0.117 ----- ----- -1.111 ----- -0.042 RESID 11 (Y): -4.903 0.121 ----- ----- ----- 0.392 RESID 12 (D): 1.569 0.633 ----- ----- -2.466 0.733 RESID 13 (I): 1.804 0.172 ----- 1.390 1.422 0.656 RESID 14 (A): 0.045 0.163 ----- -1.375 0.885 0.420 RESID 15 (S): -1.295 0.219 ----- -2.048 0.327 0.334 RESID 16 (H): 2.675 0.170 ----- ----- -1.494 0.547 RESID 17 (K): 1.627 0.204 ----- -0.795 -0.223 0.343 RESID 18 (K): 3.458 0.274 ----- -0.297 ----- 0.299 RESID 19 (K): 0.243 0.282 ----- -1.017 0.718 -0.261 RESID 20 (T): 2.309 -0.117 ----- -0.017 2.595 0.193 RESID 21 (G): -0.144 ----- ----- -0.399 ----- 0.264 RESID 22 (G): 0.137 ----- ----- -0.014 ----- -0.075 RESID 23 (Y): -0.721 -0.416 ----- ----- ----- 0.220 RESID 24 (P): ----- -0.052 ----- -0.599 -0.761 ----- RESID 25 (W): ----- -0.564 ----- 0.459 -1.419 -1.068 RESID 26 (E): -2.004 0.413 ----- 0.367 0.646 -0.008 RESID 27 (R): -3.083 -0.004 ----- -0.105 0.399 0.531 RESID 28 (G): 2.127 ----- ----- ----- ----- 0.667 RESID 29 (K): 3.030 0.058 ----- -0.816 -0.387 -0.103 DATA CS_STAT_INFO N RMS: 2.208 ppm Count: 25 Average Difference: -0.255 +/- 2.238 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 32 Average Difference: -0.046 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.847 ppm Count: 20 Average Difference: 0.402 +/- 0.765 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 21 Average Difference: -0.092 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 27 Average Difference: -0.185 +/- 0.431 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 122.952 1.434 RESID 2 (K): HA 4.384 4.384 4.628 -0.244 RESID 2 (K): CB 32.959 32.959 33.569 -0.610 RESID 2 (K): H 9.052 9.052 8.361 0.691 RESID 3 (T): N 116.039 116.039 120.083 -4.044 RESID 3 (T): HA 4.216 4.216 4.031 0.185 RESID 3 (T): CB 68.928 68.928 68.840 0.088 RESID 3 (T): H 8.478 8.478 8.929 -0.451 RESID 4 (I): N 121.132 121.132 118.535 2.597 RESID 4 (I): HA 4.110 4.110 3.947 0.163 RESID 4 (I): CA 63.572 63.572 63.871 -0.299 RESID 4 (I): CB 37.954 37.954 36.919 1.035 RESID 4 (I): H 8.556 8.556 7.903 0.653 RESID 5 (L): N 119.569 119.569 121.062 -1.493 RESID 5 (L): HA 4.186 4.186 3.940 0.246 RESID 5 (L): CA 57.218 57.218 58.301 -1.083 RESID 5 (L): CB 41.080 41.080 41.083 -0.003 RESID 5 (L): H 7.935 7.935 8.436 -0.501 RESID 6 (R): HA 4.127 4.127 3.961 0.166 RESID 6 (R): CA 58.711 58.711 59.045 -0.334 RESID 6 (R): CB 29.687 29.687 29.803 -0.116 RESID 6 (R): H 8.008 8.008 7.807 0.201 RESID 7 (F): N 118.637 118.637 117.098 1.539 RESID 7 (F): HA 4.478 4.478 4.364 0.114 RESID 7 (F): CB 39.113 39.113 38.843 0.270 RESID 7 (F): H 7.948 7.948 7.789 0.159 RESID 8 (V): N 116.441 116.441 121.016 -4.575 RESID 8 (V): HA 3.893 3.893 3.743 0.150 RESID 8 (V): CA 64.965 64.965 65.310 -0.345 RESID 8 (V): CB 31.865 31.865 31.780 0.085 RESID 8 (V): H 8.014 8.014 8.071 -0.057 RESID 9 (A): N 121.442 121.442 120.669 0.773 RESID 9 (A): HA 4.228 4.228 4.136 0.092 RESID 9 (A): CA 54.467 54.467 54.938 -0.471 RESID 9 (A): CB 18.479 18.479 18.195 0.284 RESID 9 (A): H 8.083 8.083 8.495 -0.412 RESID 10 (G): N 104.589 104.589 105.517 -0.928 RESID 10 (G): CA 44.663 44.663 45.984 -1.321 RESID 10 (G): H 8.134 8.134 8.036 0.098 RESID 11 (Y): N 118.591 118.591 123.926 -5.335 RESID 11 (Y): HA 4.323 4.323 4.181 0.142 RESID 11 (Y): H 8.006 8.006 7.429 0.577 RESID 12 (D): N 119.339 119.339 118.307 1.032 RESID 12 (D): HA 4.609 4.609 4.137 0.472 RESID 12 (D): CB 38.089 38.089 40.481 -2.392 RESID 12 (D): H 8.414 8.414 7.893 0.521 RESID 13 (I): N 119.097 119.097 119.039 0.058 RESID 13 (I): HA 3.994 3.994 4.307 -0.313 RESID 13 (I): CA 63.147 63.147 61.599 1.548 RESID 13 (I): CB 38.484 38.484 37.318 1.166 RESID 13 (I): H 8.156 8.156 7.542 0.614 RESID 14 (A): N 123.581 123.581 122.918 0.663 RESID 14 (A): HA 4.238 4.238 3.951 0.287 RESID 14 (A): CA 53.618 53.618 54.917 -1.299 RESID 14 (A): CB 18.817 18.817 17.991 0.826 RESID 14 (A): H 8.274 8.274 8.509 -0.235 RESID 15 (S): N 112.583 112.583 113.947 -1.364 RESID 15 (S): HA 4.299 4.299 4.021 0.278 RESID 15 (S): CA 59.441 59.441 61.991 -2.550 RESID 15 (S): CB 63.403 63.403 63.190 0.213 RESID 15 (S): H 8.061 8.061 8.088 -0.027 RESID 16 (H): N 120.408 120.408 115.547 4.861 RESID 16 (H): HA 4.696 4.696 4.565 0.131 RESID 16 (H): CB 28.483 28.483 29.605 -1.122 RESID 16 (H): H 8.159 8.159 7.799 0.360 RESID 17 (K): N 120.845 120.845 121.178 -0.333 RESID 17 (K): HA 4.325 4.325 3.908 0.417 RESID 17 (K): CA 56.682 56.682 58.719 -2.038 RESID 17 (K): CB 32.996 32.996 32.552 0.444 RESID 17 (K): H 8.080 8.080 7.141 0.939 RESID 18 (K): N 121.661 121.661 118.442 3.219 RESID 18 (K): HA 4.333 4.333 4.355 -0.022 RESID 18 (K): CA 56.579 56.579 55.503 1.076 RESID 18 (K): H 8.231 8.231 7.812 0.419 RESID 19 (K): N 122.316 122.316 122.328 -0.012 RESID 19 (K): HA 4.401 4.401 4.406 -0.005 RESID 19 (K): CA 56.600 56.600 56.408 0.192 RESID 19 (K): CB 32.973 32.973 32.856 0.117 RESID 19 (K): H 8.392 8.392 7.894 0.498 RESID 20 (T): N 113.974 113.974 111.901 2.073 RESID 20 (T): HA 4.405 4.405 4.430 -0.025 RESID 20 (T): CA 61.680 61.680 61.683 -0.003 RESID 20 (T): CB 69.817 69.817 69.626 0.191 RESID 20 (T): H 8.085 8.085 7.499 0.586 RESID 21 (G): N 110.706 110.706 112.724 -2.018 RESID 21 (G): CA 45.310 45.310 45.179 0.131 RESID 21 (G): H 8.360 8.360 8.656 -0.296 RESID 22 (G): N 107.728 107.728 110.092 -2.364 RESID 22 (G): CA 45.175 45.175 44.621 0.554 RESID 22 (G): H 8.146 8.146 8.048 0.098 RESID 23 (Y): N 119.224 119.224 123.330 -4.106 RESID 23 (Y): HA 4.507 4.507 4.793 -0.286 RESID 23 (Y): H 7.870 7.870 7.955 -0.085 RESID 24 (P): HA 4.381 4.381 4.387 -0.006 RESID 24 (P): CA 64.447 64.447 65.162 -0.716 RESID 24 (P): CB 31.516 31.516 32.161 -0.645 RESID 25 (W): HA 4.386 4.386 4.950 -0.564 RESID 25 (W): CA 57.752 57.752 57.293 0.459 RESID 25 (W): CB 28.488 28.488 29.926 -1.438 RESID 25 (W): H 6.924 6.924 7.990 -1.066 RESID 26 (E): N 119.971 119.971 121.885 -1.914 RESID 26 (E): HA 4.453 4.453 4.013 0.440 RESID 26 (E): CA 55.645 55.645 55.560 0.085 RESID 26 (E): CB 28.805 28.805 28.201 0.604 RESID 26 (E): H 7.653 7.653 7.605 0.048 RESID 27 (R): N 120.787 120.787 122.769 -1.982 RESID 27 (R): HA 4.357 4.357 4.549 -0.192 RESID 27 (R): CA 56.406 56.406 54.541 1.865 RESID 27 (R): CB 30.763 30.763 29.901 0.862 RESID 27 (R): H 8.162 8.162 7.713 0.449 RESID 28 (G): N 109.282 109.282 109.516 -0.234 RESID 28 (G): H 8.483 8.483 7.744 0.739 RESID 29 (K): N 120.396 120.396 121.851 -1.455 RESID 29 (K): HA 4.403 4.403 4.055 0.348 RESID 29 (K): CA 55.875 55.875 57.899 -2.024 RESID 29 (K): CB 33.293 33.293 32.505 0.788 RESID 29 (K): H 8.112 8.112 8.509 -0.397 N HA C CA CB H RESID 3 (T): -4.044 0.185 ----- ----- 0.088 -0.451 RESID 4 (I): 2.597 0.163 ----- -0.299 1.035 0.653 RESID 5 (L): -1.493 0.246 ----- -1.083 -0.003 -0.501 RESID 6 (R): ----- 0.166 ----- -0.334 -0.116 0.201 RESID 7 (F): 1.539 0.114 ----- ----- 0.270 0.159 RESID 8 (V): -4.575 0.150 ----- -0.345 0.085 -0.057 RESID 9 (A): 0.773 0.092 ----- -0.471 0.284 -0.412 RESID 10 (G): -0.928 ----- ----- -1.321 ----- 0.098 RESID 11 (Y): -5.335 0.142 ----- ----- ----- 0.577 RESID 12 (D): 1.032 0.472 ----- ----- -2.392 0.521 RESID 13 (I): 0.058 -0.313 ----- 1.548 1.166 0.614 RESID 14 (A): 0.663 0.287 ----- -1.299 0.826 -0.235 RESID 15 (S): -1.364 0.278 ----- -2.550 0.213 -0.027 RESID 16 (H): 4.861 0.131 ----- ----- -1.122 0.360 RESID 17 (K): -0.333 0.417 ----- -2.038 0.444 0.939 RESID 18 (K): 3.219 -0.022 ----- 1.076 ----- 0.419 RESID 19 (K): -0.012 -0.005 ----- 0.192 0.117 0.498 RESID 20 (T): 2.073 -0.025 ----- -0.003 0.191 0.586 RESID 21 (G): -2.018 ----- ----- 0.131 ----- -0.296 RESID 22 (G): -2.364 ----- ----- 0.554 ----- 0.098 RESID 23 (Y): -4.106 -0.286 ----- ----- ----- -0.085 RESID 24 (P): ----- -0.006 ----- -0.716 -0.645 ----- RESID 25 (W): ----- -0.564 ----- 0.459 -1.438 -1.066 RESID 26 (E): -1.914 0.440 ----- 0.085 0.604 0.048 RESID 27 (R): -1.982 -0.192 ----- 1.865 0.862 0.449 RESID 28 (G): -0.234 ----- ----- ----- ----- 0.739 RESID 29 (K): -1.455 0.348 ----- -2.024 0.788 -0.397 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 25 Average Difference: 0.556 +/- 2.508 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 32 Average Difference: -0.081 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 20 Average Difference: 0.329 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 21 Average Difference: -0.031 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 27 Average Difference: -0.153 +/- 0.478 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.386 124.386 122.555 1.831 RESID 2 (K): HA 4.384 4.384 4.616 -0.232 RESID 2 (K): CB 32.959 32.959 34.032 -1.073 RESID 2 (K): H 9.052 9.052 8.160 0.892 RESID 3 (T): N 116.039 116.039 120.212 -4.173 RESID 3 (T): HA 4.216 4.216 4.126 0.090 RESID 3 (T): CB 68.928 68.928 68.757 0.172 RESID 3 (T): H 8.478 8.478 8.903 -0.425 RESID 4 (I): N 121.132 121.132 118.573 2.559 RESID 4 (I): HA 4.110 4.110 3.972 0.138 RESID 4 (I): CA 63.572 63.572 63.812 -0.240 RESID 4 (I): CB 37.954 37.954 36.847 1.107 RESID 4 (I): H 8.556 8.556 7.854 0.702 RESID 5 (L): N 119.569 119.569 121.045 -1.476 RESID 5 (L): HA 4.186 4.186 3.942 0.244 RESID 5 (L): CA 57.218 57.218 58.305 -1.087 RESID 5 (L): CB 41.080 41.080 41.075 0.006 RESID 5 (L): H 7.935 7.935 8.422 -0.487 RESID 6 (R): HA 4.127 4.127 3.962 0.165 RESID 6 (R): CA 58.711 58.711 59.031 -0.320 RESID 6 (R): CB 29.687 29.687 29.858 -0.171 RESID 6 (R): H 8.008 8.008 7.798 0.210 RESID 7 (F): N 118.637 118.637 117.547 1.090 RESID 7 (F): HA 4.478 4.478 4.371 0.107 RESID 7 (F): CB 39.113 39.113 38.955 0.158 RESID 7 (F): H 7.948 7.948 7.782 0.166 RESID 8 (V): N 116.441 116.441 120.733 -4.292 RESID 8 (V): HA 3.893 3.893 3.676 0.217 RESID 8 (V): CA 64.965 64.965 65.576 -0.611 RESID 8 (V): CB 31.865 31.865 31.849 0.015 RESID 8 (V): H 8.014 8.014 8.099 -0.085 RESID 9 (A): N 121.442 121.442 120.731 0.711 RESID 9 (A): HA 4.228 4.228 4.118 0.110 RESID 9 (A): CA 54.467 54.467 54.813 -0.346 RESID 9 (A): CB 18.479 18.479 18.286 0.193 RESID 9 (A): H 8.083 8.083 8.497 -0.414 RESID 10 (G): N 104.589 104.589 104.361 0.228 RESID 10 (G): CA 44.663 44.663 45.685 -1.022 RESID 10 (G): H 8.134 8.134 8.023 0.111 RESID 11 (Y): N 118.591 118.591 123.692 -5.101 RESID 11 (Y): HA 4.323 4.323 4.176 0.147 RESID 11 (Y): H 8.006 8.006 7.866 0.140 RESID 12 (D): N 119.339 119.339 117.750 1.589 RESID 12 (D): HA 4.609 4.609 4.149 0.460 RESID 12 (D): CB 38.089 38.089 40.698 -2.609 RESID 12 (D): H 8.414 8.414 7.854 0.560 RESID 13 (I): N 119.097 119.097 118.814 0.283 RESID 13 (I): HA 3.994 3.994 3.908 0.086 RESID 13 (I): CA 63.147 63.147 63.670 -0.523 RESID 13 (I): CB 38.484 38.484 38.333 0.151 RESID 13 (I): H 8.156 8.156 7.390 0.766 RESID 14 (A): N 123.581 123.581 123.280 0.301 RESID 14 (A): HA 4.238 4.238 4.143 0.095 RESID 14 (A): CA 53.618 53.618 55.122 -1.504 RESID 14 (A): CB 18.817 18.817 17.937 0.880 RESID 14 (A): H 8.274 8.274 8.061 0.213 RESID 15 (S): N 112.583 112.583 113.243 -0.660 RESID 15 (S): HA 4.299 4.299 3.982 0.317 RESID 15 (S): CA 59.441 59.441 61.921 -2.480 RESID 15 (S): CB 63.403 63.403 62.781 0.622 RESID 15 (S): H 8.061 8.061 8.036 0.025 RESID 16 (H): N 120.408 120.408 117.486 2.922 RESID 16 (H): HA 4.696 4.696 4.593 0.103 RESID 16 (H): CB 28.483 28.483 30.483 -2.000 RESID 16 (H): H 8.159 8.159 7.462 0.697 RESID 17 (K): N 120.845 120.845 121.194 -0.349 RESID 17 (K): HA 4.325 4.325 4.107 0.218 RESID 17 (K): CA 56.682 56.682 58.829 -2.147 RESID 17 (K): CB 32.996 32.996 33.023 -0.027 RESID 17 (K): H 8.080 8.080 7.882 0.198 RESID 18 (K): N 121.661 121.661 118.936 2.725 RESID 18 (K): HA 4.333 4.333 4.346 -0.013 RESID 18 (K): CA 56.579 56.579 56.113 0.466 RESID 18 (K): H 8.231 8.231 7.807 0.424 RESID 19 (K): N 122.316 122.316 122.401 -0.085 RESID 19 (K): HA 4.401 4.401 4.341 0.060 RESID 19 (K): CA 56.600 56.600 57.749 -1.149 RESID 19 (K): CB 32.973 32.973 32.912 0.061 RESID 19 (K): H 8.392 8.392 8.014 0.378 RESID 20 (T): N 113.974 113.974 114.113 -0.139 RESID 20 (T): HA 4.405 4.405 4.480 -0.075 RESID 20 (T): CA 61.680 61.680 61.401 0.279 RESID 20 (T): CB 69.817 69.817 69.167 0.650 RESID 20 (T): H 8.085 8.085 7.974 0.111 RESID 21 (G): N 110.706 110.706 110.917 -0.211 RESID 21 (G): CA 45.310 45.310 45.517 -0.207 RESID 21 (G): H 8.360 8.360 8.332 0.028 RESID 22 (G): N 107.728 107.728 111.274 -3.546 RESID 22 (G): CA 45.175 45.175 44.693 0.482 RESID 22 (G): H 8.146 8.146 7.900 0.246 RESID 23 (Y): N 119.224 119.224 118.158 1.066 RESID 23 (Y): HA 4.507 4.507 4.890 -0.383 RESID 23 (Y): H 7.870 7.870 7.587 0.283 RESID 24 (P): HA 4.381 4.381 4.444 -0.063 RESID 24 (P): CA 64.447 64.447 65.028 -0.581 RESID 24 (P): CB 31.516 31.516 32.337 -0.821 RESID 25 (W): HA 4.386 4.386 4.951 -0.565 RESID 25 (W): CA 57.752 57.752 57.293 0.459 RESID 25 (W): CB 28.488 28.488 29.906 -1.418 RESID 25 (W): H 6.924 6.924 7.994 -1.070 RESID 26 (E): N 119.971 119.971 122.759 -2.788 RESID 26 (E): HA 4.453 4.453 3.995 0.458 RESID 26 (E): CA 55.645 55.645 55.275 0.370 RESID 26 (E): CB 28.805 28.805 27.896 0.909 RESID 26 (E): H 7.653 7.653 7.555 0.098 RESID 27 (R): N 120.787 120.787 124.699 -3.912 RESID 27 (R): HA 4.357 4.357 4.394 -0.037 RESID 27 (R): CA 56.406 56.406 56.143 0.263 RESID 27 (R): CB 30.763 30.763 31.880 -1.117 RESID 27 (R): H 8.162 8.162 7.768 0.395 RESID 28 (G): N 109.282 109.282 106.200 3.082 RESID 28 (G): H 8.483 8.483 7.640 0.843 RESID 29 (K): N 120.396 120.396 119.510 0.886 RESID 29 (K): HA 4.403 4.403 4.304 0.099 RESID 29 (K): CA 55.875 55.875 57.086 -1.211 RESID 29 (K): CB 33.293 33.293 32.656 0.637 RESID 29 (K): H 8.112 8.112 8.209 -0.097 N HA C CA CB H RESID 3 (T): -4.173 0.090 ----- ----- 0.172 -0.425 RESID 4 (I): 2.559 0.138 ----- -0.240 1.107 0.702 RESID 5 (L): -1.476 0.244 ----- -1.087 0.006 -0.487 RESID 6 (R): ----- 0.165 ----- -0.320 -0.171 0.210 RESID 7 (F): 1.090 0.107 ----- ----- 0.158 0.166 RESID 8 (V): -4.292 0.217 ----- -0.611 0.015 -0.085 RESID 9 (A): 0.711 0.110 ----- -0.346 0.193 -0.414 RESID 10 (G): 0.228 ----- ----- -1.022 ----- 0.111 RESID 11 (Y): -5.101 0.147 ----- ----- ----- 0.140 RESID 12 (D): 1.589 0.460 ----- ----- -2.609 0.560 RESID 13 (I): 0.283 0.086 ----- -0.523 0.151 0.766 RESID 14 (A): 0.301 0.095 ----- -1.504 0.880 0.213 RESID 15 (S): -0.660 0.317 ----- -2.480 0.622 0.025 RESID 16 (H): 2.922 0.103 ----- ----- -2.000 0.697 RESID 17 (K): -0.349 0.218 ----- -2.147 -0.027 0.198 RESID 18 (K): 2.725 -0.013 ----- 0.466 ----- 0.424 RESID 19 (K): -0.085 0.060 ----- -1.149 0.061 0.378 RESID 20 (T): -0.139 -0.075 ----- 0.279 0.650 0.111 RESID 21 (G): -0.211 ----- ----- -0.207 ----- 0.028 RESID 22 (G): -3.546 ----- ----- 0.482 ----- 0.246 RESID 23 (Y): 1.066 -0.383 ----- ----- ----- 0.283 RESID 24 (P): ----- -0.063 ----- -0.581 -0.821 ----- RESID 25 (W): ----- -0.565 ----- 0.459 -1.418 -1.070 RESID 26 (E): -2.788 0.458 ----- 0.370 0.909 0.098 RESID 27 (R): -3.912 -0.037 ----- 0.263 -1.117 0.395 RESID 28 (G): 3.082 ----- ----- ----- ----- 0.843 RESID 29 (K): 0.886 0.099 ----- -1.211 0.637 -0.097 DATA CS_STAT_INFO N RMS: 2.384 ppm Count: 25 Average Difference: 0.298 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 32 Average Difference: -0.088 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 20 Average Difference: 0.556 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 0.978 ppm Count: 21 Average Difference: 0.175 +/- 0.986 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 27 Average Difference: -0.182 +/- 0.442 ppm