For BMRB entry 19200: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 121.778 0.292 RESID 5 (V): HA 4.199 4.199 4.219 -0.020 RESID 5 (V): CA 62.696 62.696 63.578 -0.882 RESID 5 (V): CB 33.858 33.858 31.817 2.041 RESID 5 (V): H 8.246 8.246 7.892 0.354 RESID 6 (T): N 119.169 119.169 120.089 -0.920 RESID 6 (T): HA 4.376 4.376 4.528 -0.152 RESID 6 (T): CA 61.781 61.781 61.666 0.115 RESID 6 (T): CB 70.908 70.908 70.882 0.026 RESID 6 (T): H 8.243 8.243 8.210 0.033 RESID 7 (C): N 121.405 121.405 120.737 0.668 RESID 7 (C): HA 4.824 4.824 4.778 0.046 RESID 7 (C): CA 53.218 53.218 57.757 -4.539 RESID 7 (C): CB 41.125 41.125 29.572 11.553 RESID 7 (C): H 8.656 8.656 8.238 0.418 RESID 8 (S): N 118.316 118.316 116.024 2.292 RESID 8 (S): HA 4.349 4.349 4.663 -0.314 RESID 8 (S): CA 58.967 58.967 57.650 1.317 RESID 8 (S): CB 64.571 64.571 63.717 0.855 RESID 8 (S): H 8.574 8.574 8.204 0.370 RESID 9 (L): N 121.658 121.658 121.676 -0.018 RESID 9 (L): HA 4.230 4.230 4.241 -0.011 RESID 9 (L): CA 57.704 57.704 56.599 1.105 RESID 9 (L): CB 42.300 42.300 41.227 1.073 RESID 9 (L): H 8.260 8.260 8.398 -0.138 RESID 10 (G): N 112.236 112.236 106.352 5.884 RESID 10 (G): CA 45.669 45.669 44.821 0.848 RESID 10 (G): H 9.031 9.031 8.652 0.379 RESID 11 (Y): N 121.166 121.166 119.240 1.926 RESID 11 (Y): HA 5.066 5.066 5.502 -0.436 RESID 11 (Y): CA 57.285 57.285 57.144 0.141 RESID 11 (Y): CB 41.830 41.830 43.031 -1.200 RESID 11 (Y): H 8.335 8.335 7.681 0.654 RESID 12 (F): N 121.724 121.724 116.340 5.384 RESID 12 (F): HA 5.183 5.183 5.176 0.007 RESID 12 (F): CA 54.843 54.843 54.542 0.301 RESID 12 (F): CB 41.740 41.740 40.697 1.043 RESID 12 (F): H 9.791 9.791 9.142 0.649 RESID 13 (P): HA 5.002 5.002 4.690 0.312 RESID 13 (P): CA 62.093 62.093 62.625 -0.532 RESID 13 (P): CB 32.637 32.637 33.689 -1.052 RESID 14 (C): N 117.951 117.951 117.186 0.765 RESID 14 (C): HA 4.897 4.897 4.727 0.170 RESID 14 (C): CA 55.375 55.375 59.575 -4.200 RESID 14 (C): CB 42.581 42.581 28.641 13.940 RESID 14 (C): H 8.630 8.630 8.256 0.374 RESID 15 (G): N 108.668 108.668 105.630 3.038 RESID 15 (G): CA 45.735 45.735 45.035 0.700 RESID 15 (G): H 8.372 8.372 7.683 0.689 RESID 16 (N): N 121.627 121.627 119.013 2.614 RESID 16 (N): HA 4.533 4.533 4.444 0.089 RESID 16 (N): CA 55.543 55.543 55.440 0.103 RESID 16 (N): CB 38.841 38.841 37.978 0.863 RESID 16 (N): H 9.709 9.709 8.518 1.191 RESID 17 (I): N 119.731 119.731 119.223 0.508 RESID 17 (I): HA 4.215 4.215 3.978 0.237 RESID 17 (I): CA 61.465 61.465 63.064 -1.599 RESID 17 (I): CB 37.913 37.913 37.930 -0.017 RESID 17 (I): H 8.196 8.196 7.928 0.268 RESID 18 (T): N 117.836 117.836 108.232 9.604 RESID 18 (T): HA 3.985 3.985 4.061 -0.076 RESID 18 (T): CA 64.041 64.041 62.973 1.068 RESID 18 (T): CB 69.529 69.529 67.124 2.405 RESID 18 (T): H 7.969 7.969 7.722 0.247 RESID 19 (K): N 124.340 124.340 121.291 3.049 RESID 19 (K): HA 4.468 4.468 4.065 0.403 RESID 19 (K): CA 56.099 56.099 57.026 -0.927 RESID 19 (K): CB 35.855 35.855 33.072 2.783 RESID 19 (K): H 8.271 8.271 7.767 0.504 RESID 20 (C): N 121.675 121.675 125.232 -3.557 RESID 20 (C): HA 5.203 5.203 4.601 0.602 RESID 20 (C): CA 55.367 55.367 58.474 -3.107 RESID 20 (C): CB 44.418 44.418 25.779 18.639 RESID 20 (C): H 8.543 8.543 8.691 -0.148 RESID 21 (I): N 118.395 118.395 119.701 -1.306 RESID 21 (I): HA 4.690 4.690 4.864 -0.174 RESID 21 (I): CA 58.296 58.296 57.470 0.826 RESID 21 (I): CB 39.854 39.854 39.982 -0.128 RESID 21 (I): H 9.070 9.070 8.885 0.185 RESID 22 (P): HA 3.311 3.311 3.839 -0.528 RESID 22 (P): CA 63.091 63.091 61.566 1.525 RESID 22 (P): CB 32.303 32.303 31.597 0.706 RESID 23 (Q): N 120.837 120.837 124.659 -3.822 RESID 23 (Q): HA 3.914 3.914 4.088 -0.174 RESID 23 (Q): CA 59.429 59.429 59.700 -0.271 RESID 23 (Q): CB 28.229 28.229 28.272 -0.043 RESID 23 (Q): H 8.285 8.285 8.180 0.105 RESID 24 (F): N 112.558 112.558 117.964 -5.406 RESID 24 (F): HA 4.783 4.783 4.267 0.516 RESID 24 (F): CA 58.205 58.205 60.571 -2.366 RESID 24 (F): CB 37.991 37.991 38.919 -0.928 RESID 24 (F): H 7.218 7.218 8.126 -0.908 RESID 25 (W): N 118.981 118.981 117.333 1.648 RESID 25 (W): HA 5.263 5.263 5.192 0.071 RESID 25 (W): CA 55.831 55.831 55.694 0.137 RESID 25 (W): CB 28.913 28.913 28.218 0.695 RESID 25 (W): H 7.925 7.925 7.808 0.117 RESID 26 (R): N 126.158 126.158 120.575 5.583 RESID 26 (R): HA 4.415 4.415 4.566 -0.151 RESID 26 (R): CA 56.965 56.965 55.656 1.309 RESID 26 (R): CB 30.716 30.716 31.513 -0.797 RESID 26 (R): H 8.126 8.126 8.001 0.125 RESID 27 (C): N 123.356 123.356 125.318 -1.962 RESID 27 (C): HA 4.840 4.840 4.291 0.549 RESID 27 (C): CA 56.090 56.090 59.508 -3.418 RESID 27 (C): CB 36.380 36.380 25.174 11.206 RESID 27 (C): H 8.927 8.927 9.079 -0.152 RESID 28 (D): N 120.779 120.779 121.612 -0.833 RESID 28 (D): HA 4.865 4.865 4.784 0.081 RESID 28 (D): CA 52.819 52.819 54.195 -1.376 RESID 28 (D): CB 42.189 42.189 41.745 0.444 RESID 28 (D): H 9.642 9.642 8.560 1.082 RESID 29 (G): N 111.028 111.028 108.493 2.535 RESID 29 (G): CA 46.113 46.113 44.622 1.491 RESID 29 (G): H 9.361 9.361 8.148 1.213 RESID 30 (Q): N 118.561 118.561 119.176 -0.615 RESID 30 (Q): HA 4.570 4.570 4.622 -0.052 RESID 30 (Q): CA 53.953 53.953 54.543 -0.590 RESID 30 (Q): CB 31.253 31.253 32.577 -1.324 RESID 30 (Q): H 7.513 7.513 8.058 -0.545 RESID 31 (V): N 129.747 129.747 122.271 7.476 RESID 31 (V): HA 3.949 3.949 4.024 -0.075 RESID 31 (V): CA 65.173 65.173 62.096 3.077 RESID 31 (V): CB 31.503 31.503 31.169 0.334 RESID 31 (V): H 9.403 9.403 8.580 0.823 RESID 32 (D): N 130.844 130.844 120.040 10.804 RESID 32 (D): HA 4.859 4.859 4.237 0.622 RESID 32 (D): CA 56.636 56.636 56.445 0.191 RESID 32 (D): CB 45.816 45.816 40.328 5.489 RESID 32 (D): H 10.474 10.474 8.041 2.433 RESID 33 (C): N 118.607 118.607 116.617 1.990 RESID 33 (C): HA 4.984 4.984 4.255 0.729 RESID 33 (C): CA 54.411 54.411 60.427 -6.016 RESID 33 (C): CB 43.130 43.130 27.941 15.189 RESID 33 (C): H 8.231 8.231 8.142 0.089 RESID 34 (D): HA 4.283 4.283 4.537 -0.254 RESID 34 (D): CA 57.651 57.651 56.300 1.351 RESID 34 (D): CB 40.574 40.574 41.110 -0.536 RESID 35 (N): N 114.357 114.357 115.168 -0.811 RESID 35 (N): HA 4.796 4.796 4.813 -0.017 RESID 35 (N): CA 52.031 52.031 52.458 -0.427 RESID 35 (N): CB 38.525 38.525 37.969 0.556 RESID 35 (N): H 7.842 7.842 7.841 0.001 RESID 36 (G): N 106.237 106.237 108.458 -2.221 RESID 36 (G): CA 46.895 46.895 46.256 0.639 RESID 36 (G): H 8.269 8.269 8.501 -0.232 RESID 37 (S): N 115.105 115.105 114.790 0.315 RESID 37 (S): HA 4.026 4.026 4.243 -0.217 RESID 37 (S): CA 62.619 62.619 61.179 1.440 RESID 37 (S): CB 63.494 63.494 63.336 0.158 RESID 37 (S): H 7.900 7.900 7.880 0.020 RESID 38 (D): N 116.663 116.663 117.184 -0.521 RESID 38 (D): HA 4.437 4.437 4.555 -0.118 RESID 38 (D): CA 56.398 56.398 55.791 0.607 RESID 38 (D): CB 41.045 41.045 39.735 1.310 RESID 38 (D): H 9.737 9.737 8.837 0.900 RESID 39 (E): N 116.396 116.396 117.615 -1.219 RESID 39 (E): HA 4.866 4.866 4.601 0.265 RESID 39 (E): CA 54.774 54.774 54.674 0.100 RESID 39 (E): CB 30.374 30.374 28.556 1.818 RESID 39 (E): H 7.511 7.511 7.553 -0.042 RESID 40 (Q): N 119.983 119.983 119.935 0.048 RESID 40 (Q): HA 4.535 4.535 4.549 -0.014 RESID 40 (Q): CA 55.371 55.371 55.821 -0.450 RESID 40 (Q): CB 30.705 30.705 28.222 2.483 RESID 40 (Q): H 7.084 7.084 7.759 -0.675 RESID 41 (G): N 113.322 113.322 107.616 5.706 RESID 41 (G): CA 47.145 47.145 44.825 2.320 RESID 41 (G): H 8.992 8.992 8.658 0.334 N HA C CA CB H RESID 6 (T): -0.920 -0.152 ----- 0.115 0.026 0.033 RESID 7 (C): 0.668 0.046 ----- -4.539 11.553 0.418 RESID 8 (S): 2.292 -0.314 ----- 1.317 0.855 0.370 RESID 9 (L): -0.018 -0.011 ----- 1.105 1.073 -0.138 RESID 10 (G): 5.884 ----- ----- 0.848 ----- 0.379 RESID 11 (Y): 1.926 -0.436 ----- 0.141 -1.200 0.654 RESID 12 (F): 5.384 0.007 ----- 0.301 1.043 0.649 RESID 13 (P): ----- 0.312 ----- -0.532 -1.052 ----- RESID 14 (C): 0.765 0.170 ----- -4.200 13.940 0.374 RESID 15 (G): 3.038 ----- ----- 0.700 ----- 0.689 RESID 16 (N): 2.614 0.089 ----- 0.103 0.863 1.191 RESID 17 (I): 0.508 0.237 ----- -1.599 -0.017 0.268 RESID 18 (T): 9.604 -0.076 ----- 1.068 2.405 0.247 RESID 19 (K): 3.049 0.403 ----- -0.927 2.783 0.504 RESID 20 (C): -3.557 0.602 ----- -3.107 18.639 -0.148 RESID 21 (I): -1.306 -0.174 ----- 0.826 -0.128 0.185 RESID 22 (P): ----- -0.528 ----- 1.525 0.706 ----- RESID 23 (Q): -3.822 -0.174 ----- -0.271 -0.043 0.105 RESID 24 (F): -5.406 0.516 ----- -2.366 -0.928 -0.908 RESID 25 (W): 1.648 0.071 ----- 0.137 0.695 0.117 RESID 26 (R): 5.583 -0.151 ----- 1.309 -0.797 0.125 RESID 27 (C): -1.962 0.549 ----- -3.418 11.206 -0.152 RESID 28 (D): -0.833 0.081 ----- -1.376 0.444 1.082 RESID 29 (G): 2.535 ----- ----- 1.491 ----- 1.213 RESID 30 (Q): -0.615 -0.052 ----- -0.590 -1.324 -0.545 RESID 31 (V): 7.476 -0.075 ----- 3.077 0.334 0.823 RESID 32 (D): 10.804 0.622 ----- 0.191 5.489 2.433 RESID 33 (C): 1.990 0.729 ----- -6.016 15.189 0.089 RESID 34 (D): ----- -0.254 ----- 1.351 -0.536 ----- RESID 35 (N): -0.811 -0.017 ----- -0.427 0.556 0.001 RESID 36 (G): -2.221 ----- ----- 0.639 ----- -0.232 RESID 37 (S): 0.315 -0.217 ----- 1.440 0.158 0.020 RESID 38 (D): -0.521 -0.118 ----- 0.607 1.310 0.900 RESID 39 (E): -1.219 0.265 ----- 0.100 1.818 -0.042 RESID 40 (Q): 0.048 -0.014 ----- -0.450 2.483 -0.675 RESID 41 (G): 5.706 ----- ----- 2.320 ----- 0.334 DATA CS_STAT_INFO N RMS: 3.882 ppm Count: 34 Average Difference: -1.439 +/- 3.660 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 42 Average Difference: -0.047 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.949 ppm Count: 37 Average Difference: 0.270 +/- 1.957 ppm DATA CS_STAT_INFO CB RMS: 5.868 ppm Count: 32 Average Difference: -2.799 +/- 5.240 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 34 Average Difference: -0.315 +/- 0.613 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 115.281 6.789 RESID 5 (V): HA 4.199 4.199 3.955 0.244 RESID 5 (V): CA 62.696 62.696 63.235 -0.539 RESID 5 (V): CB 33.858 33.858 32.322 1.536 RESID 5 (V): H 8.246 8.246 7.906 0.340 RESID 6 (T): N 119.169 119.169 117.938 1.231 RESID 6 (T): HA 4.376 4.376 4.596 -0.220 RESID 6 (T): CA 61.781 61.781 61.349 0.432 RESID 6 (T): CB 70.908 70.908 70.887 0.021 RESID 6 (T): H 8.243 8.243 8.074 0.169 RESID 7 (C): N 121.405 121.405 121.240 0.165 RESID 7 (C): HA 4.824 4.824 4.779 0.045 RESID 7 (C): CA 53.218 53.218 56.976 -3.758 RESID 7 (C): CB 41.125 41.125 30.485 10.640 RESID 7 (C): H 8.656 8.656 8.344 0.312 RESID 8 (S): N 118.316 118.316 116.027 2.289 RESID 8 (S): HA 4.349 4.349 4.648 -0.299 RESID 8 (S): CA 58.967 58.967 57.751 1.216 RESID 8 (S): CB 64.571 64.571 63.681 0.890 RESID 8 (S): H 8.574 8.574 8.214 0.360 RESID 9 (L): N 121.658 121.658 121.629 0.029 RESID 9 (L): HA 4.230 4.230 4.257 -0.027 RESID 9 (L): CA 57.704 57.704 56.583 1.121 RESID 9 (L): CB 42.300 42.300 41.220 1.080 RESID 9 (L): H 8.260 8.260 8.399 -0.139 RESID 10 (G): N 112.236 112.236 106.459 5.777 RESID 10 (G): CA 45.669 45.669 44.846 0.823 RESID 10 (G): H 9.031 9.031 8.665 0.366 RESID 11 (Y): N 121.166 121.166 119.208 1.958 RESID 11 (Y): HA 5.066 5.066 5.487 -0.421 RESID 11 (Y): CA 57.285 57.285 57.116 0.169 RESID 11 (Y): CB 41.830 41.830 42.999 -1.169 RESID 11 (Y): H 8.335 8.335 7.683 0.652 RESID 12 (F): N 121.724 121.724 116.319 5.405 RESID 12 (F): HA 5.183 5.183 5.183 0.001 RESID 12 (F): CA 54.843 54.843 54.544 0.299 RESID 12 (F): CB 41.740 41.740 40.650 1.090 RESID 12 (F): H 9.791 9.791 9.087 0.704 RESID 13 (P): HA 5.002 5.002 4.784 0.218 RESID 13 (P): CA 62.093 62.093 62.603 -0.510 RESID 13 (P): CB 32.637 32.637 33.653 -1.016 RESID 14 (C): N 117.951 117.951 116.691 1.260 RESID 14 (C): HA 4.897 4.897 4.760 0.137 RESID 14 (C): CA 55.375 55.375 60.018 -4.643 RESID 14 (C): CB 42.581 42.581 29.035 13.546 RESID 14 (C): H 8.630 8.630 8.312 0.318 RESID 15 (G): N 108.668 108.668 105.471 3.197 RESID 15 (G): CA 45.735 45.735 45.508 0.227 RESID 15 (G): H 8.372 8.372 7.983 0.389 RESID 16 (N): N 121.627 121.627 119.790 1.837 RESID 16 (N): HA 4.533 4.533 4.451 0.082 RESID 16 (N): CA 55.543 55.543 56.041 -0.498 RESID 16 (N): CB 38.841 38.841 38.294 0.547 RESID 16 (N): H 9.709 9.709 8.512 1.197 RESID 17 (I): N 119.731 119.731 118.546 1.185 RESID 17 (I): HA 4.215 4.215 3.862 0.353 RESID 17 (I): CA 61.465 61.465 63.302 -1.837 RESID 17 (I): CB 37.913 37.913 37.424 0.489 RESID 17 (I): H 8.196 8.196 8.077 0.119 RESID 18 (T): N 117.836 117.836 109.332 8.504 RESID 18 (T): HA 3.985 3.985 4.037 -0.052 RESID 18 (T): CA 64.041 64.041 62.853 1.188 RESID 18 (T): CB 69.529 69.529 67.110 2.419 RESID 18 (T): H 7.969 7.969 7.664 0.305 RESID 19 (K): N 124.340 124.340 121.350 2.990 RESID 19 (K): HA 4.468 4.468 4.085 0.383 RESID 19 (K): CA 56.099 56.099 57.263 -1.164 RESID 19 (K): CB 35.855 35.855 32.869 2.986 RESID 19 (K): H 8.271 8.271 7.849 0.422 RESID 20 (C): N 121.675 121.675 124.107 -2.432 RESID 20 (C): HA 5.203 5.203 4.466 0.737 RESID 20 (C): CA 55.367 55.367 58.393 -3.026 RESID 20 (C): CB 44.418 44.418 25.742 18.675 RESID 20 (C): H 8.543 8.543 8.541 0.002 RESID 21 (I): N 118.395 118.395 120.161 -1.766 RESID 21 (I): HA 4.690 4.690 4.858 -0.168 RESID 21 (I): CA 58.296 58.296 57.425 0.871 RESID 21 (I): CB 39.854 39.854 39.870 -0.016 RESID 21 (I): H 9.070 9.070 8.867 0.203 RESID 22 (P): HA 3.311 3.311 3.798 -0.487 RESID 22 (P): CA 63.091 63.091 61.525 1.566 RESID 22 (P): CB 32.303 32.303 31.557 0.746 RESID 23 (Q): N 120.837 120.837 124.639 -3.802 RESID 23 (Q): HA 3.914 3.914 4.177 -0.263 RESID 23 (Q): CA 59.429 59.429 59.767 -0.337 RESID 23 (Q): CB 28.229 28.229 28.290 -0.061 RESID 23 (Q): H 8.285 8.285 8.239 0.046 RESID 24 (F): N 112.558 112.558 118.764 -6.206 RESID 24 (F): HA 4.783 4.783 4.264 0.519 RESID 24 (F): CA 58.205 58.205 60.217 -2.012 RESID 24 (F): CB 37.991 37.991 39.067 -1.076 RESID 24 (F): H 7.218 7.218 8.206 -0.988 RESID 25 (W): N 118.981 118.981 117.614 1.367 RESID 25 (W): HA 5.263 5.263 4.984 0.279 RESID 25 (W): CA 55.831 55.831 55.510 0.321 RESID 25 (W): CB 28.913 28.913 28.334 0.579 RESID 25 (W): H 7.925 7.925 7.886 0.039 RESID 26 (R): N 126.158 126.158 121.064 5.094 RESID 26 (R): HA 4.415 4.415 4.643 -0.228 RESID 26 (R): CA 56.965 56.965 55.905 1.060 RESID 26 (R): CB 30.716 30.716 30.775 -0.059 RESID 26 (R): H 8.126 8.126 8.062 0.064 RESID 27 (C): N 123.356 123.356 122.292 1.064 RESID 27 (C): HA 4.840 4.840 4.472 0.368 RESID 27 (C): CA 56.090 56.090 59.841 -3.751 RESID 27 (C): CB 36.380 36.380 24.935 11.445 RESID 27 (C): H 8.927 8.927 9.050 -0.123 RESID 28 (D): N 120.779 120.779 120.992 -0.213 RESID 28 (D): HA 4.865 4.865 4.631 0.234 RESID 28 (D): CA 52.819 52.819 54.517 -1.698 RESID 28 (D): CB 42.189 42.189 41.511 0.678 RESID 28 (D): H 9.642 9.642 8.558 1.084 RESID 29 (G): N 111.028 111.028 108.355 2.673 RESID 29 (G): CA 46.113 46.113 44.408 1.705 RESID 29 (G): H 9.361 9.361 7.997 1.364 RESID 30 (Q): N 118.561 118.561 118.876 -0.315 RESID 30 (Q): HA 4.570 4.570 4.609 -0.039 RESID 30 (Q): CA 53.953 53.953 54.205 -0.252 RESID 30 (Q): CB 31.253 31.253 32.558 -1.305 RESID 30 (Q): H 7.513 7.513 8.109 -0.596 RESID 31 (V): N 129.747 129.747 121.541 8.206 RESID 31 (V): HA 3.949 3.949 3.968 -0.019 RESID 31 (V): CA 65.173 65.173 62.813 2.360 RESID 31 (V): CB 31.503 31.503 31.430 0.073 RESID 31 (V): H 9.403 9.403 8.618 0.785 RESID 32 (D): N 130.844 130.844 120.371 10.473 RESID 32 (D): HA 4.859 4.859 4.290 0.569 RESID 32 (D): CA 56.636 56.636 56.282 0.354 RESID 32 (D): CB 45.816 45.816 40.569 5.247 RESID 32 (D): H 10.474 10.474 7.881 2.593 RESID 33 (C): N 118.607 118.607 116.654 1.953 RESID 33 (C): HA 4.984 4.984 4.256 0.728 RESID 33 (C): CA 54.411 54.411 60.519 -6.108 RESID 33 (C): CB 43.130 43.130 27.921 15.209 RESID 33 (C): H 8.231 8.231 8.358 -0.127 RESID 34 (D): HA 4.283 4.283 4.673 -0.390 RESID 34 (D): CA 57.651 57.651 56.231 1.419 RESID 34 (D): CB 40.574 40.574 41.070 -0.496 RESID 35 (N): N 114.357 114.357 115.047 -0.690 RESID 35 (N): HA 4.796 4.796 4.799 -0.003 RESID 35 (N): CA 52.031 52.031 53.267 -1.236 RESID 35 (N): CB 38.525 38.525 38.855 -0.330 RESID 35 (N): H 7.842 7.842 8.237 -0.395 RESID 36 (G): N 106.237 106.237 107.831 -1.594 RESID 36 (G): CA 46.895 46.895 45.193 1.702 RESID 36 (G): H 8.269 8.269 8.289 -0.020 RESID 37 (S): N 115.105 115.105 116.227 -1.122 RESID 37 (S): HA 4.026 4.026 4.357 -0.331 RESID 37 (S): CA 62.619 62.619 61.275 1.344 RESID 37 (S): CB 63.494 63.494 63.204 0.290 RESID 37 (S): H 7.900 7.900 7.890 0.010 RESID 38 (D): N 116.663 116.663 117.187 -0.524 RESID 38 (D): HA 4.437 4.437 4.550 -0.113 RESID 38 (D): CA 56.398 56.398 55.772 0.626 RESID 38 (D): CB 41.045 41.045 39.689 1.356 RESID 38 (D): H 9.737 9.737 8.857 0.880 RESID 39 (E): N 116.396 116.396 117.359 -0.963 RESID 39 (E): HA 4.866 4.866 4.718 0.148 RESID 39 (E): CA 54.774 54.774 54.204 0.570 RESID 39 (E): CB 30.374 30.374 28.340 2.034 RESID 39 (E): H 7.511 7.511 7.738 -0.227 RESID 40 (Q): N 119.983 119.983 120.612 -0.629 RESID 40 (Q): HA 4.535 4.535 4.393 0.142 RESID 40 (Q): CA 55.371 55.371 55.710 -0.339 RESID 40 (Q): CB 30.705 30.705 27.476 3.229 RESID 40 (Q): H 7.084 7.084 7.843 -0.759 RESID 41 (G): N 113.322 113.322 109.607 3.715 RESID 41 (G): CA 47.145 47.145 44.992 2.153 RESID 41 (G): H 8.992 8.992 8.526 0.466 N HA C CA CB H RESID 6 (T): 1.231 -0.220 ----- 0.432 0.021 0.169 RESID 7 (C): 0.165 0.045 ----- -3.758 10.640 0.312 RESID 8 (S): 2.289 -0.299 ----- 1.216 0.890 0.360 RESID 9 (L): 0.029 -0.027 ----- 1.121 1.080 -0.139 RESID 10 (G): 5.777 ----- ----- 0.823 ----- 0.366 RESID 11 (Y): 1.958 -0.421 ----- 0.169 -1.169 0.652 RESID 12 (F): 5.405 0.001 ----- 0.299 1.090 0.704 RESID 13 (P): ----- 0.218 ----- -0.510 -1.016 ----- RESID 14 (C): 1.260 0.137 ----- -4.643 13.546 0.318 RESID 15 (G): 3.197 ----- ----- 0.227 ----- 0.389 RESID 16 (N): 1.837 0.082 ----- -0.498 0.547 1.197 RESID 17 (I): 1.185 0.353 ----- -1.837 0.489 0.119 RESID 18 (T): 8.504 -0.052 ----- 1.188 2.419 0.305 RESID 19 (K): 2.990 0.383 ----- -1.164 2.986 0.422 RESID 20 (C): -2.432 0.737 ----- -3.026 18.675 0.002 RESID 21 (I): -1.766 -0.168 ----- 0.871 -0.016 0.203 RESID 22 (P): ----- -0.487 ----- 1.566 0.746 ----- RESID 23 (Q): -3.802 -0.263 ----- -0.337 -0.061 0.046 RESID 24 (F): -6.206 0.519 ----- -2.012 -1.076 -0.988 RESID 25 (W): 1.367 0.279 ----- 0.321 0.579 0.039 RESID 26 (R): 5.094 -0.228 ----- 1.060 -0.059 0.064 RESID 27 (C): 1.064 0.368 ----- -3.751 11.445 -0.123 RESID 28 (D): -0.213 0.234 ----- -1.698 0.678 1.084 RESID 29 (G): 2.673 ----- ----- 1.705 ----- 1.364 RESID 30 (Q): -0.315 -0.039 ----- -0.252 -1.305 -0.596 RESID 31 (V): 8.206 -0.019 ----- 2.360 0.073 0.785 RESID 32 (D): 10.473 0.569 ----- 0.354 5.247 2.593 RESID 33 (C): 1.953 0.728 ----- -6.108 15.209 -0.127 RESID 34 (D): ----- -0.390 ----- 1.419 -0.496 ----- RESID 35 (N): -0.690 -0.003 ----- -1.236 -0.330 -0.395 RESID 36 (G): -1.594 ----- ----- 1.702 ----- -0.020 RESID 37 (S): -1.122 -0.331 ----- 1.344 0.290 0.010 RESID 38 (D): -0.524 -0.113 ----- 0.626 1.356 0.880 RESID 39 (E): -0.963 0.148 ----- 0.570 2.034 -0.227 RESID 40 (Q): -0.629 0.142 ----- -0.339 3.229 -0.759 RESID 41 (G): 3.715 ----- ----- 2.153 ----- 0.466 DATA CS_STAT_INFO N RMS: 3.895 ppm Count: 34 Average Difference: -1.674 +/- 3.570 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 42 Average Difference: -0.060 +/- 0.329 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: 1.951 ppm Count: 37 Average Difference: 0.275 +/- 1.958 ppm DATA CS_STAT_INFO CB RMS: 5.808 ppm Count: 32 Average Difference: -2.790 +/- 5.176 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 34 Average Difference: -0.289 +/- 0.655 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 120.652 1.418 RESID 5 (V): HA 4.199 4.199 4.083 0.116 RESID 5 (V): CA 62.696 62.696 62.403 0.293 RESID 5 (V): CB 33.858 33.858 32.152 1.706 RESID 5 (V): H 8.246 8.246 7.808 0.438 RESID 6 (T): N 119.169 119.169 117.889 1.280 RESID 6 (T): HA 4.376 4.376 4.633 -0.257 RESID 6 (T): CA 61.781 61.781 61.345 0.436 RESID 6 (T): CB 70.908 70.908 71.266 -0.359 RESID 6 (T): H 8.243 8.243 8.204 0.039 RESID 7 (C): N 121.405 121.405 120.543 0.862 RESID 7 (C): HA 4.824 4.824 4.816 0.008 RESID 7 (C): CA 53.218 53.218 57.034 -3.816 RESID 7 (C): CB 41.125 41.125 30.004 11.121 RESID 7 (C): H 8.656 8.656 8.301 0.355 RESID 8 (S): N 118.316 118.316 115.854 2.462 RESID 8 (S): HA 4.349 4.349 4.603 -0.254 RESID 8 (S): CA 58.967 58.967 57.785 1.182 RESID 8 (S): CB 64.571 64.571 63.559 1.012 RESID 8 (S): H 8.574 8.574 8.239 0.335 RESID 9 (L): N 121.658 121.658 121.935 -0.277 RESID 9 (L): HA 4.230 4.230 4.204 0.026 RESID 9 (L): CA 57.704 57.704 56.850 0.854 RESID 9 (L): CB 42.300 42.300 41.505 0.795 RESID 9 (L): H 8.260 8.260 8.371 -0.111 RESID 10 (G): N 112.236 112.236 106.262 5.974 RESID 10 (G): CA 45.669 45.669 44.848 0.821 RESID 10 (G): H 9.031 9.031 8.652 0.379 RESID 11 (Y): N 121.166 121.166 119.246 1.920 RESID 11 (Y): HA 5.066 5.066 5.567 -0.501 RESID 11 (Y): CA 57.285 57.285 56.881 0.404 RESID 11 (Y): CB 41.830 41.830 43.056 -1.226 RESID 11 (Y): H 8.335 8.335 7.695 0.640 RESID 12 (F): N 121.724 121.724 117.719 4.005 RESID 12 (F): HA 5.183 5.183 5.178 0.005 RESID 12 (F): CA 54.843 54.843 54.502 0.341 RESID 12 (F): CB 41.740 41.740 40.274 1.466 RESID 12 (F): H 9.791 9.791 9.182 0.609 RESID 13 (P): HA 5.002 5.002 4.667 0.335 RESID 13 (P): CA 62.093 62.093 62.517 -0.424 RESID 13 (P): CB 32.637 32.637 33.668 -1.031 RESID 14 (C): N 117.951 117.951 116.468 1.483 RESID 14 (C): HA 4.897 4.897 4.744 0.153 RESID 14 (C): CA 55.375 55.375 60.029 -4.654 RESID 14 (C): CB 42.581 42.581 29.005 13.576 RESID 14 (C): H 8.630 8.630 8.311 0.319 RESID 15 (G): N 108.668 108.668 106.112 2.556 RESID 15 (G): CA 45.735 45.735 45.460 0.275 RESID 15 (G): H 8.372 8.372 7.812 0.560 RESID 16 (N): N 121.627 121.627 118.403 3.224 RESID 16 (N): HA 4.533 4.533 4.463 0.070 RESID 16 (N): CA 55.543 55.543 55.284 0.259 RESID 16 (N): CB 38.841 38.841 38.249 0.592 RESID 16 (N): H 9.709 9.709 8.533 1.176 RESID 17 (I): N 119.731 119.731 117.137 2.594 RESID 17 (I): HA 4.215 4.215 3.950 0.265 RESID 17 (I): CA 61.465 61.465 62.400 -0.935 RESID 17 (I): CB 37.913 37.913 37.595 0.318 RESID 17 (I): H 8.196 8.196 7.825 0.371 RESID 18 (T): N 117.836 117.836 109.929 7.907 RESID 18 (T): HA 3.985 3.985 4.077 -0.092 RESID 18 (T): CA 64.041 64.041 63.016 1.026 RESID 18 (T): CB 69.529 69.529 67.081 2.448 RESID 18 (T): H 7.969 7.969 7.684 0.285 RESID 19 (K): N 124.340 124.340 121.233 3.107 RESID 19 (K): HA 4.468 4.468 4.008 0.460 RESID 19 (K): CA 56.099 56.099 56.924 -0.825 RESID 19 (K): CB 35.855 35.855 32.516 3.339 RESID 19 (K): H 8.271 8.271 7.785 0.486 RESID 20 (C): N 121.675 121.675 123.850 -2.175 RESID 20 (C): HA 5.203 5.203 4.457 0.746 RESID 20 (C): CA 55.367 55.367 58.041 -2.674 RESID 20 (C): CB 44.418 44.418 25.944 18.474 RESID 20 (C): H 8.543 8.543 8.354 0.189 RESID 21 (I): N 118.395 118.395 120.337 -1.942 RESID 21 (I): HA 4.690 4.690 4.856 -0.166 RESID 21 (I): CA 58.296 58.296 57.413 0.883 RESID 21 (I): CB 39.854 39.854 39.807 0.047 RESID 21 (I): H 9.070 9.070 8.871 0.199 RESID 22 (P): HA 3.311 3.311 3.415 -0.104 RESID 22 (P): CA 63.091 63.091 61.547 1.544 RESID 22 (P): CB 32.303 32.303 31.555 0.748 RESID 23 (Q): N 120.837 120.837 124.652 -3.815 RESID 23 (Q): HA 3.914 3.914 4.134 -0.220 RESID 23 (Q): CA 59.429 59.429 59.765 -0.336 RESID 23 (Q): CB 28.229 28.229 28.357 -0.128 RESID 23 (Q): H 8.285 8.285 8.436 -0.151 RESID 24 (F): N 112.558 112.558 117.969 -5.411 RESID 24 (F): HA 4.783 4.783 4.253 0.530 RESID 24 (F): CA 58.205 58.205 60.477 -2.272 RESID 24 (F): CB 37.991 37.991 39.030 -1.039 RESID 24 (F): H 7.218 7.218 8.197 -0.979 RESID 25 (W): N 118.981 118.981 117.634 1.347 RESID 25 (W): HA 5.263 5.263 4.940 0.323 RESID 25 (W): CA 55.831 55.831 55.738 0.093 RESID 25 (W): CB 28.913 28.913 28.350 0.563 RESID 25 (W): H 7.925 7.925 7.887 0.038 RESID 26 (R): N 126.158 126.158 120.500 5.658 RESID 26 (R): HA 4.415 4.415 4.661 -0.246 RESID 26 (R): CA 56.965 56.965 55.682 1.283 RESID 26 (R): CB 30.716 30.716 31.561 -0.845 RESID 26 (R): H 8.126 8.126 7.999 0.127 RESID 27 (C): N 123.356 123.356 121.321 2.035 RESID 27 (C): HA 4.840 4.840 4.312 0.528 RESID 27 (C): CA 56.090 56.090 59.598 -3.508 RESID 27 (C): CB 36.380 36.380 24.577 11.803 RESID 27 (C): H 8.927 8.927 9.151 -0.224 RESID 28 (D): N 120.779 120.779 121.316 -0.537 RESID 28 (D): HA 4.865 4.865 4.616 0.249 RESID 28 (D): CA 52.819 52.819 54.839 -2.020 RESID 28 (D): CB 42.189 42.189 41.505 0.684 RESID 28 (D): H 9.642 9.642 8.550 1.092 RESID 29 (G): N 111.028 111.028 109.512 1.516 RESID 29 (G): CA 46.113 46.113 44.605 1.508 RESID 29 (G): H 9.361 9.361 8.180 1.181 RESID 30 (Q): N 118.561 118.561 119.012 -0.451 RESID 30 (Q): HA 4.570 4.570 4.621 -0.051 RESID 30 (Q): CA 53.953 53.953 54.460 -0.507 RESID 30 (Q): CB 31.253 31.253 32.602 -1.349 RESID 30 (Q): H 7.513 7.513 8.079 -0.566 RESID 31 (V): N 129.747 129.747 122.211 7.536 RESID 31 (V): HA 3.949 3.949 3.966 -0.017 RESID 31 (V): CA 65.173 65.173 62.837 2.336 RESID 31 (V): CB 31.503 31.503 31.602 -0.099 RESID 31 (V): H 9.403 9.403 8.563 0.840 RESID 32 (D): N 130.844 130.844 120.889 9.955 RESID 32 (D): HA 4.859 4.859 4.280 0.579 RESID 32 (D): CA 56.636 56.636 56.455 0.181 RESID 32 (D): CB 45.816 45.816 40.520 5.296 RESID 32 (D): H 10.474 10.474 8.014 2.460 RESID 33 (C): N 118.607 118.607 118.148 0.459 RESID 33 (C): HA 4.984 4.984 4.264 0.720 RESID 33 (C): CA 54.411 54.411 60.192 -5.781 RESID 33 (C): CB 43.130 43.130 27.579 15.550 RESID 33 (C): H 8.231 8.231 7.922 0.309 RESID 34 (D): HA 4.283 4.283 4.418 -0.135 RESID 34 (D): CA 57.651 57.651 57.025 0.626 RESID 34 (D): CB 40.574 40.574 40.892 -0.318 RESID 35 (N): N 114.357 114.357 112.617 1.740 RESID 35 (N): HA 4.796 4.796 4.790 0.006 RESID 35 (N): CA 52.031 52.031 52.507 -0.476 RESID 35 (N): CB 38.525 38.525 37.944 0.581 RESID 35 (N): H 7.842 7.842 7.978 -0.136 RESID 36 (G): N 106.237 106.237 108.484 -2.247 RESID 36 (G): CA 46.895 46.895 46.324 0.571 RESID 36 (G): H 8.269 8.269 7.977 0.292 RESID 37 (S): N 115.105 115.105 114.857 0.248 RESID 37 (S): HA 4.026 4.026 4.225 -0.199 RESID 37 (S): CA 62.619 62.619 60.092 2.527 RESID 37 (S): CB 63.494 63.494 63.333 0.161 RESID 37 (S): H 7.900 7.900 7.798 0.102 RESID 38 (D): N 116.663 116.663 117.730 -1.067 RESID 38 (D): HA 4.437 4.437 4.535 -0.098 RESID 38 (D): CA 56.398 56.398 55.845 0.553 RESID 38 (D): CB 41.045 41.045 39.728 1.317 RESID 38 (D): H 9.737 9.737 8.785 0.952 RESID 39 (E): N 116.396 116.396 117.787 -1.391 RESID 39 (E): HA 4.866 4.866 4.567 0.299 RESID 39 (E): CA 54.774 54.774 54.733 0.041 RESID 39 (E): CB 30.374 30.374 28.334 2.040 RESID 39 (E): H 7.511 7.511 7.577 -0.066 RESID 40 (Q): N 119.983 119.983 119.519 0.464 RESID 40 (Q): HA 4.535 4.535 4.520 0.015 RESID 40 (Q): CA 55.371 55.371 55.730 -0.359 RESID 40 (Q): CB 30.705 30.705 28.406 2.299 RESID 40 (Q): H 7.084 7.084 7.799 -0.715 RESID 41 (G): N 113.322 113.322 107.304 6.018 RESID 41 (G): CA 47.145 47.145 44.736 2.409 RESID 41 (G): H 8.992 8.992 8.590 0.402 N HA C CA CB H RESID 6 (T): 1.280 -0.257 ----- 0.436 -0.359 0.039 RESID 7 (C): 0.862 0.008 ----- -3.816 11.121 0.355 RESID 8 (S): 2.462 -0.254 ----- 1.182 1.012 0.335 RESID 9 (L): -0.277 0.026 ----- 0.854 0.795 -0.111 RESID 10 (G): 5.974 ----- ----- 0.821 ----- 0.379 RESID 11 (Y): 1.920 -0.501 ----- 0.404 -1.226 0.640 RESID 12 (F): 4.005 0.005 ----- 0.341 1.466 0.609 RESID 13 (P): ----- 0.335 ----- -0.424 -1.031 ----- RESID 14 (C): 1.483 0.153 ----- -4.654 13.576 0.319 RESID 15 (G): 2.556 ----- ----- 0.275 ----- 0.560 RESID 16 (N): 3.224 0.070 ----- 0.259 0.592 1.176 RESID 17 (I): 2.594 0.265 ----- -0.935 0.318 0.371 RESID 18 (T): 7.907 -0.092 ----- 1.026 2.448 0.285 RESID 19 (K): 3.107 0.460 ----- -0.825 3.339 0.486 RESID 20 (C): -2.175 0.746 ----- -2.674 18.474 0.189 RESID 21 (I): -1.942 -0.166 ----- 0.883 0.047 0.199 RESID 22 (P): ----- -0.104 ----- 1.544 0.748 ----- RESID 23 (Q): -3.815 -0.220 ----- -0.336 -0.128 -0.151 RESID 24 (F): -5.411 0.530 ----- -2.272 -1.039 -0.979 RESID 25 (W): 1.347 0.323 ----- 0.093 0.563 0.038 RESID 26 (R): 5.658 -0.246 ----- 1.283 -0.845 0.127 RESID 27 (C): 2.035 0.528 ----- -3.508 11.803 -0.224 RESID 28 (D): -0.537 0.249 ----- -2.020 0.684 1.092 RESID 29 (G): 1.516 ----- ----- 1.508 ----- 1.181 RESID 30 (Q): -0.451 -0.051 ----- -0.507 -1.349 -0.566 RESID 31 (V): 7.536 -0.017 ----- 2.336 -0.099 0.840 RESID 32 (D): 9.955 0.579 ----- 0.181 5.296 2.460 RESID 33 (C): 0.459 0.720 ----- -5.781 15.550 0.309 RESID 34 (D): ----- -0.135 ----- 0.626 -0.318 ----- RESID 35 (N): 1.740 0.006 ----- -0.476 0.581 -0.136 RESID 36 (G): -2.247 ----- ----- 0.571 ----- 0.292 RESID 37 (S): 0.248 -0.199 ----- 2.527 0.161 0.102 RESID 38 (D): -1.067 -0.098 ----- 0.553 1.317 0.952 RESID 39 (E): -1.391 0.299 ----- 0.041 2.040 -0.066 RESID 40 (Q): 0.464 0.015 ----- -0.359 2.299 -0.715 RESID 41 (G): 6.018 ----- ----- 2.409 ----- 0.402 DATA CS_STAT_INFO N RMS: 3.681 ppm Count: 34 Average Difference: -1.660 +/- 3.335 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 42 Average Difference: -0.085 +/- 0.319 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: 1.883 ppm Count: 37 Average Difference: 0.220 +/- 1.896 ppm DATA CS_STAT_INFO CB RMS: 5.869 ppm Count: 32 Average Difference: -2.798 +/- 5.241 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 34 Average Difference: -0.330 +/- 0.615 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 117.711 4.359 RESID 5 (V): HA 4.199 4.199 4.142 0.057 RESID 5 (V): CA 62.696 62.696 62.882 -0.186 RESID 5 (V): CB 33.858 33.858 32.254 1.605 RESID 5 (V): H 8.246 8.246 7.765 0.481 RESID 6 (T): N 119.169 119.169 118.646 0.523 RESID 6 (T): HA 4.376 4.376 4.627 -0.251 RESID 6 (T): CA 61.781 61.781 61.221 0.560 RESID 6 (T): CB 70.908 70.908 71.690 -0.782 RESID 6 (T): H 8.243 8.243 8.374 -0.131 RESID 7 (C): N 121.405 121.405 119.289 2.116 RESID 7 (C): HA 4.824 4.824 4.830 -0.006 RESID 7 (C): CA 53.218 53.218 57.041 -3.823 RESID 7 (C): CB 41.125 41.125 29.882 11.243 RESID 7 (C): H 8.656 8.656 8.341 0.315 RESID 8 (S): N 118.316 118.316 116.406 1.910 RESID 8 (S): HA 4.349 4.349 4.639 -0.290 RESID 8 (S): CA 58.967 58.967 57.647 1.320 RESID 8 (S): CB 64.571 64.571 63.505 1.066 RESID 8 (S): H 8.574 8.574 8.290 0.284 RESID 9 (L): N 121.658 121.658 121.449 0.209 RESID 9 (L): HA 4.230 4.230 4.254 -0.024 RESID 9 (L): CA 57.704 57.704 56.560 1.144 RESID 9 (L): CB 42.300 42.300 41.056 1.244 RESID 9 (L): H 8.260 8.260 8.412 -0.152 RESID 10 (G): N 112.236 112.236 106.729 5.507 RESID 10 (G): CA 45.669 45.669 44.732 0.937 RESID 10 (G): H 9.031 9.031 8.717 0.314 RESID 11 (Y): N 121.166 121.166 119.010 2.156 RESID 11 (Y): HA 5.066 5.066 5.497 -0.431 RESID 11 (Y): CA 57.285 57.285 57.043 0.242 RESID 11 (Y): CB 41.830 41.830 42.909 -1.079 RESID 11 (Y): H 8.335 8.335 7.658 0.677 RESID 12 (F): N 121.724 121.724 116.109 5.615 RESID 12 (F): HA 5.183 5.183 5.180 0.003 RESID 12 (F): CA 54.843 54.843 54.370 0.473 RESID 12 (F): CB 41.740 41.740 40.591 1.149 RESID 12 (F): H 9.791 9.791 9.124 0.667 RESID 13 (P): HA 5.002 5.002 4.675 0.327 RESID 13 (P): CA 62.093 62.093 62.594 -0.502 RESID 13 (P): CB 32.637 32.637 33.679 -1.042 RESID 14 (C): N 117.951 117.951 116.790 1.161 RESID 14 (C): HA 4.897 4.897 4.750 0.147 RESID 14 (C): CA 55.375 55.375 60.144 -4.769 RESID 14 (C): CB 42.581 42.581 28.920 13.661 RESID 14 (C): H 8.630 8.630 8.445 0.185 RESID 15 (G): N 108.668 108.668 106.127 2.541 RESID 15 (G): CA 45.735 45.735 45.406 0.329 RESID 15 (G): H 8.372 8.372 8.042 0.330 RESID 16 (N): N 121.627 121.627 120.085 1.542 RESID 16 (N): HA 4.533 4.533 4.532 0.001 RESID 16 (N): CA 55.543 55.543 55.656 -0.113 RESID 16 (N): CB 38.841 38.841 38.519 0.322 RESID 16 (N): H 9.709 9.709 8.628 1.081 RESID 17 (I): N 119.731 119.731 119.484 0.247 RESID 17 (I): HA 4.215 4.215 3.918 0.297 RESID 17 (I): CA 61.465 61.465 63.047 -1.582 RESID 17 (I): CB 37.913 37.913 38.080 -0.167 RESID 17 (I): H 8.196 8.196 7.824 0.372 RESID 18 (T): N 117.836 117.836 108.960 8.876 RESID 18 (T): HA 3.985 3.985 4.101 -0.116 RESID 18 (T): CA 64.041 64.041 62.993 1.048 RESID 18 (T): CB 69.529 69.529 67.082 2.447 RESID 18 (T): H 7.969 7.969 7.684 0.285 RESID 19 (K): N 124.340 124.340 121.204 3.136 RESID 19 (K): HA 4.468 4.468 4.020 0.448 RESID 19 (K): CA 56.099 56.099 57.146 -1.047 RESID 19 (K): CB 35.855 35.855 32.812 3.043 RESID 19 (K): H 8.271 8.271 7.846 0.425 RESID 20 (C): N 121.675 121.675 123.003 -1.328 RESID 20 (C): HA 5.203 5.203 4.491 0.712 RESID 20 (C): CA 55.367 55.367 58.498 -3.131 RESID 20 (C): CB 44.418 44.418 25.753 18.665 RESID 20 (C): H 8.543 8.543 8.272 0.271 RESID 21 (I): N 118.395 118.395 122.034 -3.639 RESID 21 (I): HA 4.690 4.690 4.853 -0.163 RESID 21 (I): CA 58.296 58.296 57.156 1.140 RESID 21 (I): CB 39.854 39.854 39.576 0.278 RESID 21 (I): H 9.070 9.070 8.727 0.343 RESID 22 (P): HA 3.311 3.311 4.007 -0.696 RESID 22 (P): CA 63.091 63.091 61.645 1.446 RESID 22 (P): CB 32.303 32.303 31.637 0.667 RESID 23 (Q): N 120.837 120.837 124.314 -3.477 RESID 23 (Q): HA 3.914 3.914 4.106 -0.192 RESID 23 (Q): CA 59.429 59.429 59.534 -0.105 RESID 23 (Q): CB 28.229 28.229 28.216 0.013 RESID 23 (Q): H 8.285 8.285 8.257 0.028 RESID 24 (F): N 112.558 112.558 117.797 -5.239 RESID 24 (F): HA 4.783 4.783 4.249 0.534 RESID 24 (F): CA 58.205 58.205 60.452 -2.247 RESID 24 (F): CB 37.991 37.991 39.024 -1.033 RESID 24 (F): H 7.218 7.218 8.160 -0.942 RESID 25 (W): N 118.981 118.981 119.367 -0.386 RESID 25 (W): HA 5.263 5.263 5.291 -0.028 RESID 25 (W): CA 55.831 55.831 55.335 0.496 RESID 25 (W): CB 28.913 28.913 27.751 1.162 RESID 25 (W): H 7.925 7.925 7.791 0.134 RESID 26 (R): N 126.158 126.158 120.578 5.580 RESID 26 (R): HA 4.415 4.415 4.688 -0.273 RESID 26 (R): CA 56.965 56.965 55.310 1.655 RESID 26 (R): CB 30.716 30.716 32.346 -1.630 RESID 26 (R): H 8.126 8.126 7.814 0.312 RESID 27 (C): N 123.356 123.356 124.123 -0.767 RESID 27 (C): HA 4.840 4.840 4.303 0.537 RESID 27 (C): CA 56.090 56.090 59.774 -3.684 RESID 27 (C): CB 36.380 36.380 25.487 10.893 RESID 27 (C): H 8.927 8.927 9.074 -0.147 RESID 28 (D): N 120.779 120.779 120.806 -0.027 RESID 28 (D): HA 4.865 4.865 4.712 0.153 RESID 28 (D): CA 52.819 52.819 54.316 -1.497 RESID 28 (D): CB 42.189 42.189 41.526 0.663 RESID 28 (D): H 9.642 9.642 8.557 1.085 RESID 29 (G): N 111.028 111.028 108.761 2.267 RESID 29 (G): CA 46.113 46.113 44.460 1.653 RESID 29 (G): H 9.361 9.361 8.262 1.099 RESID 30 (Q): N 118.561 118.561 118.764 -0.203 RESID 30 (Q): HA 4.570 4.570 4.578 -0.008 RESID 30 (Q): CA 53.953 53.953 54.571 -0.618 RESID 30 (Q): CB 31.253 31.253 32.204 -0.951 RESID 30 (Q): H 7.513 7.513 7.749 -0.236 RESID 31 (V): N 129.747 129.747 122.822 6.925 RESID 31 (V): HA 3.949 3.949 4.126 -0.177 RESID 31 (V): CA 65.173 65.173 62.450 2.723 RESID 31 (V): CB 31.503 31.503 31.880 -0.377 RESID 31 (V): H 9.403 9.403 8.562 0.841 RESID 32 (D): N 130.844 130.844 119.064 11.780 RESID 32 (D): HA 4.859 4.859 4.271 0.588 RESID 32 (D): CA 56.636 56.636 55.430 1.206 RESID 32 (D): CB 45.816 45.816 39.631 6.185 RESID 32 (D): H 10.474 10.474 8.041 2.433 RESID 33 (C): N 118.607 118.607 119.436 -0.829 RESID 33 (C): HA 4.984 4.984 4.284 0.700 RESID 33 (C): CA 54.411 54.411 60.336 -5.925 RESID 33 (C): CB 43.130 43.130 27.484 15.646 RESID 33 (C): H 8.231 8.231 7.875 0.356 RESID 34 (D): HA 4.283 4.283 4.461 -0.178 RESID 34 (D): CA 57.651 57.651 56.886 0.765 RESID 34 (D): CB 40.574 40.574 40.843 -0.268 RESID 35 (N): N 114.357 114.357 114.632 -0.275 RESID 35 (N): HA 4.796 4.796 4.850 -0.054 RESID 35 (N): CA 52.031 52.031 53.085 -1.054 RESID 35 (N): CB 38.525 38.525 38.718 -0.193 RESID 35 (N): H 7.842 7.842 8.010 -0.168 RESID 36 (G): N 106.237 106.237 108.954 -2.717 RESID 36 (G): CA 46.895 46.895 46.194 0.702 RESID 36 (G): H 8.269 8.269 7.837 0.432 RESID 37 (S): N 115.105 115.105 114.743 0.362 RESID 37 (S): HA 4.026 4.026 4.233 -0.207 RESID 37 (S): CA 62.619 62.619 60.581 2.038 RESID 37 (S): CB 63.494 63.494 63.225 0.269 RESID 37 (S): H 7.900 7.900 8.186 -0.286 RESID 38 (D): N 116.663 116.663 117.146 -0.483 RESID 38 (D): HA 4.437 4.437 4.542 -0.105 RESID 38 (D): CA 56.398 56.398 55.471 0.927 RESID 38 (D): CB 41.045 41.045 39.770 1.275 RESID 38 (D): H 9.737 9.737 8.799 0.938 RESID 39 (E): N 116.396 116.396 117.832 -1.436 RESID 39 (E): HA 4.866 4.866 4.606 0.260 RESID 39 (E): CA 54.774 54.774 54.756 0.018 RESID 39 (E): CB 30.374 30.374 28.662 1.712 RESID 39 (E): H 7.511 7.511 7.689 -0.178 RESID 40 (Q): N 119.983 119.983 119.618 0.365 RESID 40 (Q): HA 4.535 4.535 4.563 -0.028 RESID 40 (Q): CA 55.371 55.371 55.921 -0.550 RESID 40 (Q): CB 30.705 30.705 28.704 2.001 RESID 40 (Q): H 7.084 7.084 7.764 -0.680 RESID 41 (G): N 113.322 113.322 107.359 5.963 RESID 41 (G): CA 47.145 47.145 44.755 2.390 RESID 41 (G): H 8.992 8.992 8.574 0.418 N HA C CA CB H RESID 6 (T): 0.523 -0.251 ----- 0.560 -0.782 -0.131 RESID 7 (C): 2.116 -0.006 ----- -3.823 11.243 0.315 RESID 8 (S): 1.910 -0.290 ----- 1.320 1.066 0.284 RESID 9 (L): 0.209 -0.024 ----- 1.144 1.244 -0.152 RESID 10 (G): 5.507 ----- ----- 0.937 ----- 0.314 RESID 11 (Y): 2.156 -0.431 ----- 0.242 -1.079 0.677 RESID 12 (F): 5.615 0.003 ----- 0.473 1.149 0.667 RESID 13 (P): ----- 0.327 ----- -0.502 -1.042 ----- RESID 14 (C): 1.161 0.147 ----- -4.769 13.661 0.185 RESID 15 (G): 2.541 ----- ----- 0.329 ----- 0.330 RESID 16 (N): 1.542 0.001 ----- -0.113 0.322 1.081 RESID 17 (I): 0.247 0.297 ----- -1.582 -0.167 0.372 RESID 18 (T): 8.876 -0.116 ----- 1.048 2.447 0.285 RESID 19 (K): 3.136 0.448 ----- -1.047 3.043 0.425 RESID 20 (C): -1.328 0.712 ----- -3.131 18.665 0.271 RESID 21 (I): -3.639 -0.163 ----- 1.140 0.278 0.343 RESID 22 (P): ----- -0.696 ----- 1.446 0.667 ----- RESID 23 (Q): -3.477 -0.192 ----- -0.105 0.013 0.028 RESID 24 (F): -5.239 0.534 ----- -2.247 -1.033 -0.942 RESID 25 (W): -0.386 -0.028 ----- 0.496 1.162 0.134 RESID 26 (R): 5.580 -0.273 ----- 1.655 -1.630 0.312 RESID 27 (C): -0.767 0.537 ----- -3.684 10.893 -0.147 RESID 28 (D): -0.027 0.153 ----- -1.497 0.663 1.085 RESID 29 (G): 2.267 ----- ----- 1.653 ----- 1.099 RESID 30 (Q): -0.203 -0.008 ----- -0.618 -0.951 -0.236 RESID 31 (V): 6.925 -0.177 ----- 2.723 -0.377 0.841 RESID 32 (D): 11.780 0.588 ----- 1.206 6.185 2.433 RESID 33 (C): -0.829 0.700 ----- -5.925 15.646 0.356 RESID 34 (D): ----- -0.178 ----- 0.765 -0.268 ----- RESID 35 (N): -0.275 -0.054 ----- -1.054 -0.193 -0.168 RESID 36 (G): -2.717 ----- ----- 0.702 ----- 0.432 RESID 37 (S): 0.362 -0.207 ----- 2.038 0.269 -0.286 RESID 38 (D): -0.483 -0.105 ----- 0.927 1.275 0.938 RESID 39 (E): -1.436 0.260 ----- 0.018 1.712 -0.178 RESID 40 (Q): 0.365 -0.028 ----- -0.550 2.001 -0.680 RESID 41 (G): 5.963 ----- ----- 2.390 ----- 0.418 DATA CS_STAT_INFO N RMS: 3.901 ppm Count: 34 Average Difference: -1.539 +/- 3.638 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 42 Average Difference: -0.041 +/- 0.333 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: 1.975 ppm Count: 37 Average Difference: 0.206 +/- 1.991 ppm DATA CS_STAT_INFO CB RMS: 5.873 ppm Count: 32 Average Difference: -2.740 +/- 5.278 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 34 Average Difference: -0.329 +/- 0.597 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 116.815 5.255 RESID 5 (V): HA 4.199 4.199 4.003 0.196 RESID 5 (V): CA 62.696 62.696 63.452 -0.756 RESID 5 (V): CB 33.858 33.858 31.861 1.997 RESID 5 (V): H 8.246 8.246 8.004 0.242 RESID 6 (T): N 119.169 119.169 118.313 0.856 RESID 6 (T): HA 4.376 4.376 4.532 -0.156 RESID 6 (T): CA 61.781 61.781 61.561 0.220 RESID 6 (T): CB 70.908 70.908 71.199 -0.291 RESID 6 (T): H 8.243 8.243 8.307 -0.064 RESID 7 (C): N 121.405 121.405 120.300 1.105 RESID 7 (C): HA 4.824 4.824 4.784 0.040 RESID 7 (C): CA 53.218 53.218 57.254 -4.036 RESID 7 (C): CB 41.125 41.125 29.785 11.340 RESID 7 (C): H 8.656 8.656 8.374 0.282 RESID 8 (S): N 118.316 118.316 115.738 2.578 RESID 8 (S): HA 4.349 4.349 4.716 -0.367 RESID 8 (S): CA 58.967 58.967 58.111 0.856 RESID 8 (S): CB 64.571 64.571 63.911 0.660 RESID 8 (S): H 8.574 8.574 8.339 0.235 RESID 9 (L): N 121.658 121.658 120.768 0.890 RESID 9 (L): HA 4.230 4.230 4.420 -0.190 RESID 9 (L): CA 57.704 57.704 57.053 0.651 RESID 9 (L): CB 42.300 42.300 41.385 0.915 RESID 9 (L): H 8.260 8.260 8.417 -0.157 RESID 10 (G): N 112.236 112.236 105.400 6.836 RESID 10 (G): CA 45.669 45.669 44.718 0.951 RESID 10 (G): H 9.031 9.031 8.377 0.654 RESID 11 (Y): N 121.166 121.166 118.565 2.601 RESID 11 (Y): HA 5.066 5.066 5.521 -0.455 RESID 11 (Y): CA 57.285 57.285 56.856 0.429 RESID 11 (Y): CB 41.830 41.830 43.110 -1.280 RESID 11 (Y): H 8.335 8.335 7.493 0.842 RESID 12 (F): N 121.724 121.724 116.344 5.380 RESID 12 (F): HA 5.183 5.183 5.173 0.011 RESID 12 (F): CA 54.843 54.843 54.653 0.190 RESID 12 (F): CB 41.740 41.740 40.503 1.237 RESID 12 (F): H 9.791 9.791 9.166 0.625 RESID 13 (P): HA 5.002 5.002 4.668 0.334 RESID 13 (P): CA 62.093 62.093 62.637 -0.544 RESID 13 (P): CB 32.637 32.637 33.495 -0.858 RESID 14 (C): N 117.951 117.951 117.687 0.264 RESID 14 (C): HA 4.897 4.897 4.753 0.144 RESID 14 (C): CA 55.375 55.375 59.020 -3.645 RESID 14 (C): CB 42.581 42.581 28.663 13.918 RESID 14 (C): H 8.630 8.630 8.427 0.203 RESID 15 (G): N 108.668 108.668 105.886 2.782 RESID 15 (G): CA 45.735 45.735 45.245 0.490 RESID 15 (G): H 8.372 8.372 7.791 0.581 RESID 16 (N): N 121.627 121.627 119.817 1.810 RESID 16 (N): HA 4.533 4.533 4.415 0.118 RESID 16 (N): CA 55.543 55.543 56.030 -0.487 RESID 16 (N): CB 38.841 38.841 37.974 0.867 RESID 16 (N): H 9.709 9.709 8.583 1.126 RESID 17 (I): N 119.731 119.731 117.711 2.020 RESID 17 (I): HA 4.215 4.215 3.998 0.217 RESID 17 (I): CA 61.465 61.465 62.604 -1.139 RESID 17 (I): CB 37.913 37.913 36.816 1.097 RESID 17 (I): H 8.196 8.196 7.975 0.221 RESID 18 (T): N 117.836 117.836 108.970 8.866 RESID 18 (T): HA 3.985 3.985 4.071 -0.086 RESID 18 (T): CA 64.041 64.041 63.034 1.007 RESID 18 (T): CB 69.529 69.529 67.293 2.236 RESID 18 (T): H 7.969 7.969 7.758 0.211 RESID 19 (K): N 124.340 124.340 120.940 3.400 RESID 19 (K): HA 4.468 4.468 4.061 0.407 RESID 19 (K): CA 56.099 56.099 56.677 -0.578 RESID 19 (K): CB 35.855 35.855 33.073 2.782 RESID 19 (K): H 8.271 8.271 7.859 0.412 RESID 20 (C): N 121.675 121.675 123.640 -1.965 RESID 20 (C): HA 5.203 5.203 4.537 0.666 RESID 20 (C): CA 55.367 55.367 57.685 -2.318 RESID 20 (C): CB 44.418 44.418 25.933 18.485 RESID 20 (C): H 8.543 8.543 8.355 0.188 RESID 21 (I): N 118.395 118.395 120.891 -2.496 RESID 21 (I): HA 4.690 4.690 4.865 -0.175 RESID 21 (I): CA 58.296 58.296 57.426 0.870 RESID 21 (I): CB 39.854 39.854 39.556 0.298 RESID 21 (I): H 9.070 9.070 8.864 0.206 RESID 22 (P): HA 3.311 3.311 4.019 -0.708 RESID 22 (P): CA 63.091 63.091 61.678 1.413 RESID 22 (P): CB 32.303 32.303 31.639 0.665 RESID 23 (Q): N 120.837 120.837 124.355 -3.518 RESID 23 (Q): HA 3.914 3.914 4.150 -0.236 RESID 23 (Q): CA 59.429 59.429 59.636 -0.207 RESID 23 (Q): CB 28.229 28.229 28.255 -0.026 RESID 23 (Q): H 8.285 8.285 8.281 0.004 RESID 24 (F): N 112.558 112.558 118.635 -6.077 RESID 24 (F): HA 4.783 4.783 4.279 0.504 RESID 24 (F): CA 58.205 58.205 59.921 -1.716 RESID 24 (F): CB 37.991 37.991 39.099 -1.108 RESID 24 (F): H 7.218 7.218 8.263 -1.045 RESID 25 (W): N 118.981 118.981 119.932 -0.951 RESID 25 (W): HA 5.263 5.263 4.990 0.273 RESID 25 (W): CA 55.831 55.831 55.651 0.180 RESID 25 (W): CB 28.913 28.913 27.532 1.381 RESID 25 (W): H 7.925 7.925 7.944 -0.019 RESID 26 (R): N 126.158 126.158 120.122 6.036 RESID 26 (R): HA 4.415 4.415 4.512 -0.097 RESID 26 (R): CA 56.965 56.965 55.486 1.479 RESID 26 (R): CB 30.716 30.716 32.035 -1.319 RESID 26 (R): H 8.126 8.126 7.792 0.334 RESID 27 (C): N 123.356 123.356 122.543 0.813 RESID 27 (C): HA 4.840 4.840 4.263 0.577 RESID 27 (C): CA 56.090 56.090 59.896 -3.806 RESID 27 (C): CB 36.380 36.380 24.807 11.573 RESID 27 (C): H 8.927 8.927 9.088 -0.161 RESID 28 (D): N 120.779 120.779 120.813 -0.034 RESID 28 (D): HA 4.865 4.865 4.682 0.183 RESID 28 (D): CA 52.819 52.819 54.193 -1.374 RESID 28 (D): CB 42.189 42.189 41.679 0.510 RESID 28 (D): H 9.642 9.642 8.420 1.222 RESID 29 (G): N 111.028 111.028 108.520 2.508 RESID 29 (G): CA 46.113 46.113 44.890 1.223 RESID 29 (G): H 9.361 9.361 8.029 1.332 RESID 30 (Q): N 118.561 118.561 119.612 -1.051 RESID 30 (Q): HA 4.570 4.570 4.686 -0.116 RESID 30 (Q): CA 53.953 53.953 54.060 -0.108 RESID 30 (Q): CB 31.253 31.253 32.227 -0.974 RESID 30 (Q): H 7.513 7.513 8.371 -0.858 RESID 31 (V): N 129.747 129.747 121.939 7.808 RESID 31 (V): HA 3.949 3.949 3.969 -0.020 RESID 31 (V): CA 65.173 65.173 62.857 2.316 RESID 31 (V): CB 31.503 31.503 31.578 -0.075 RESID 31 (V): H 9.403 9.403 8.577 0.826 RESID 32 (D): N 130.844 130.844 119.028 11.816 RESID 32 (D): HA 4.859 4.859 4.243 0.616 RESID 32 (D): CA 56.636 56.636 55.724 0.912 RESID 32 (D): CB 45.816 45.816 40.112 5.704 RESID 32 (D): H 10.474 10.474 7.943 2.531 RESID 33 (C): N 118.607 118.607 119.510 -0.903 RESID 33 (C): HA 4.984 4.984 4.325 0.659 RESID 33 (C): CA 54.411 54.411 59.983 -5.572 RESID 33 (C): CB 43.130 43.130 27.210 15.920 RESID 33 (C): H 8.231 8.231 7.998 0.233 RESID 34 (D): HA 4.283 4.283 4.393 -0.110 RESID 34 (D): CA 57.651 57.651 57.082 0.569 RESID 34 (D): CB 40.574 40.574 40.897 -0.323 RESID 35 (N): N 114.357 114.357 113.200 1.157 RESID 35 (N): HA 4.796 4.796 4.783 0.013 RESID 35 (N): CA 52.031 52.031 52.525 -0.494 RESID 35 (N): CB 38.525 38.525 38.077 0.448 RESID 35 (N): H 7.842 7.842 7.990 -0.148 RESID 36 (G): N 106.237 106.237 108.651 -2.414 RESID 36 (G): CA 46.895 46.895 46.381 0.514 RESID 36 (G): H 8.269 8.269 8.222 0.047 RESID 37 (S): N 115.105 115.105 114.651 0.454 RESID 37 (S): HA 4.026 4.026 4.230 -0.204 RESID 37 (S): CA 62.619 62.619 61.018 1.601 RESID 37 (S): CB 63.494 63.494 63.214 0.280 RESID 37 (S): H 7.900 7.900 7.813 0.087 RESID 38 (D): N 116.663 116.663 117.926 -1.263 RESID 38 (D): HA 4.437 4.437 4.591 -0.154 RESID 38 (D): CA 56.398 56.398 55.731 0.667 RESID 38 (D): CB 41.045 41.045 39.809 1.236 RESID 38 (D): H 9.737 9.737 8.769 0.968 RESID 39 (E): N 116.396 116.396 118.639 -2.243 RESID 39 (E): HA 4.866 4.866 4.652 0.214 RESID 39 (E): CA 54.774 54.774 55.618 -0.844 RESID 39 (E): CB 30.374 30.374 28.479 1.895 RESID 39 (E): H 7.511 7.511 7.902 -0.391 RESID 40 (Q): N 119.983 119.983 117.690 2.293 RESID 40 (Q): HA 4.535 4.535 4.503 0.032 RESID 40 (Q): CA 55.371 55.371 56.331 -0.960 RESID 40 (Q): CB 30.705 30.705 30.468 0.237 RESID 40 (Q): H 7.084 7.084 7.823 -0.739 RESID 41 (G): N 113.322 113.322 106.459 6.863 RESID 41 (G): CA 47.145 47.145 45.399 1.746 RESID 41 (G): H 8.992 8.992 8.576 0.416 N HA C CA CB H RESID 6 (T): 0.856 -0.156 ----- 0.220 -0.291 -0.064 RESID 7 (C): 1.105 0.040 ----- -4.036 11.340 0.282 RESID 8 (S): 2.578 -0.367 ----- 0.856 0.660 0.235 RESID 9 (L): 0.890 -0.190 ----- 0.651 0.915 -0.157 RESID 10 (G): 6.836 ----- ----- 0.951 ----- 0.654 RESID 11 (Y): 2.601 -0.455 ----- 0.429 -1.280 0.842 RESID 12 (F): 5.380 0.011 ----- 0.190 1.237 0.625 RESID 13 (P): ----- 0.334 ----- -0.544 -0.858 ----- RESID 14 (C): 0.264 0.144 ----- -3.645 13.918 0.203 RESID 15 (G): 2.782 ----- ----- 0.490 ----- 0.581 RESID 16 (N): 1.810 0.118 ----- -0.487 0.867 1.126 RESID 17 (I): 2.020 0.217 ----- -1.139 1.097 0.221 RESID 18 (T): 8.866 -0.086 ----- 1.007 2.236 0.211 RESID 19 (K): 3.400 0.407 ----- -0.578 2.782 0.412 RESID 20 (C): -1.965 0.666 ----- -2.318 18.485 0.188 RESID 21 (I): -2.496 -0.175 ----- 0.870 0.298 0.206 RESID 22 (P): ----- -0.708 ----- 1.413 0.665 ----- RESID 23 (Q): -3.518 -0.236 ----- -0.207 -0.026 0.004 RESID 24 (F): -6.077 0.504 ----- -1.716 -1.108 -1.045 RESID 25 (W): -0.951 0.273 ----- 0.180 1.381 -0.019 RESID 26 (R): 6.036 -0.097 ----- 1.479 -1.319 0.334 RESID 27 (C): 0.813 0.577 ----- -3.806 11.573 -0.161 RESID 28 (D): -0.034 0.183 ----- -1.374 0.510 1.222 RESID 29 (G): 2.508 ----- ----- 1.223 ----- 1.332 RESID 30 (Q): -1.051 -0.116 ----- -0.108 -0.974 -0.858 RESID 31 (V): 7.808 -0.020 ----- 2.316 -0.075 0.826 RESID 32 (D): 11.816 0.616 ----- 0.912 5.704 2.531 RESID 33 (C): -0.903 0.659 ----- -5.572 15.920 0.233 RESID 34 (D): ----- -0.110 ----- 0.569 -0.323 ----- RESID 35 (N): 1.157 0.013 ----- -0.494 0.448 -0.148 RESID 36 (G): -2.414 ----- ----- 0.514 ----- 0.047 RESID 37 (S): 0.454 -0.204 ----- 1.601 0.280 0.087 RESID 38 (D): -1.263 -0.154 ----- 0.667 1.236 0.968 RESID 39 (E): -2.243 0.214 ----- -0.844 1.895 -0.391 RESID 40 (Q): 2.293 0.032 ----- -0.960 0.237 -0.739 RESID 41 (G): 6.863 ----- ----- 1.746 ----- 0.416 DATA CS_STAT_INFO N RMS: 4.191 ppm Count: 34 Average Difference: -1.808 +/- 3.838 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 42 Average Difference: -0.035 +/- 0.338 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: 1.747 ppm Count: 37 Average Difference: 0.278 +/- 1.748 ppm DATA CS_STAT_INFO CB RMS: 5.916 ppm Count: 32 Average Difference: -2.795 +/- 5.298 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 34 Average Difference: -0.307 +/- 0.668 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 121.261 0.809 RESID 5 (V): HA 4.199 4.199 4.301 -0.102 RESID 5 (V): CA 62.696 62.696 62.302 0.394 RESID 5 (V): CB 33.858 33.858 32.060 1.798 RESID 5 (V): H 8.246 8.246 8.437 -0.191 RESID 6 (T): N 119.169 119.169 119.244 -0.075 RESID 6 (T): HA 4.376 4.376 4.555 -0.179 RESID 6 (T): CA 61.781 61.781 61.198 0.583 RESID 6 (T): CB 70.908 70.908 71.130 -0.222 RESID 6 (T): H 8.243 8.243 8.431 -0.189 RESID 7 (C): N 121.405 121.405 119.129 2.276 RESID 7 (C): HA 4.824 4.824 4.772 0.052 RESID 7 (C): CA 53.218 53.218 57.310 -4.092 RESID 7 (C): CB 41.125 41.125 29.593 11.532 RESID 7 (C): H 8.656 8.656 8.398 0.258 RESID 8 (S): N 118.316 118.316 115.630 2.686 RESID 8 (S): HA 4.349 4.349 4.780 -0.431 RESID 8 (S): CA 58.967 58.967 57.714 1.253 RESID 8 (S): CB 64.571 64.571 64.023 0.548 RESID 8 (S): H 8.574 8.574 8.348 0.226 RESID 9 (L): N 121.658 121.658 120.600 1.058 RESID 9 (L): HA 4.230 4.230 4.393 -0.163 RESID 9 (L): CA 57.704 57.704 57.088 0.616 RESID 9 (L): CB 42.300 42.300 41.394 0.906 RESID 9 (L): H 8.260 8.260 8.458 -0.198 RESID 10 (G): N 112.236 112.236 105.334 6.902 RESID 10 (G): CA 45.669 45.669 44.698 0.971 RESID 10 (G): H 9.031 9.031 8.348 0.683 RESID 11 (Y): N 121.166 121.166 118.660 2.506 RESID 11 (Y): HA 5.066 5.066 5.458 -0.392 RESID 11 (Y): CA 57.285 57.285 56.973 0.312 RESID 11 (Y): CB 41.830 41.830 42.690 -0.859 RESID 11 (Y): H 8.335 8.335 7.490 0.845 RESID 12 (F): N 121.724 121.724 116.323 5.401 RESID 12 (F): HA 5.183 5.183 5.197 -0.014 RESID 12 (F): CA 54.843 54.843 54.349 0.493 RESID 12 (F): CB 41.740 41.740 40.832 0.908 RESID 12 (F): H 9.791 9.791 9.126 0.665 RESID 13 (P): HA 5.002 5.002 4.708 0.294 RESID 13 (P): CA 62.093 62.093 62.591 -0.498 RESID 13 (P): CB 32.637 32.637 33.539 -0.902 RESID 14 (C): N 117.951 117.951 117.461 0.490 RESID 14 (C): HA 4.897 4.897 4.711 0.186 RESID 14 (C): CA 55.375 55.375 59.085 -3.710 RESID 14 (C): CB 42.581 42.581 28.643 13.938 RESID 14 (C): H 8.630 8.630 8.443 0.187 RESID 15 (G): N 108.668 108.668 106.155 2.513 RESID 15 (G): CA 45.735 45.735 45.438 0.297 RESID 15 (G): H 8.372 8.372 7.745 0.627 RESID 16 (N): N 121.627 121.627 119.509 2.118 RESID 16 (N): HA 4.533 4.533 4.462 0.071 RESID 16 (N): CA 55.543 55.543 56.163 -0.620 RESID 16 (N): CB 38.841 38.841 38.142 0.700 RESID 16 (N): H 9.709 9.709 8.468 1.241 RESID 17 (I): N 119.731 119.731 117.806 1.925 RESID 17 (I): HA 4.215 4.215 3.955 0.260 RESID 17 (I): CA 61.465 61.465 63.014 -1.549 RESID 17 (I): CB 37.913 37.913 36.380 1.533 RESID 17 (I): H 8.196 8.196 8.109 0.087 RESID 18 (T): N 117.836 117.836 108.723 9.113 RESID 18 (T): HA 3.985 3.985 4.031 -0.046 RESID 18 (T): CA 64.041 64.041 63.154 0.887 RESID 18 (T): CB 69.529 69.529 67.581 1.948 RESID 18 (T): H 7.969 7.969 7.194 0.775 RESID 19 (K): N 124.340 124.340 121.757 2.583 RESID 19 (K): HA 4.468 4.468 4.071 0.397 RESID 19 (K): CA 56.099 56.099 57.001 -0.902 RESID 19 (K): CB 35.855 35.855 33.069 2.786 RESID 19 (K): H 8.271 8.271 7.798 0.473 RESID 20 (C): N 121.675 121.675 123.749 -2.074 RESID 20 (C): HA 5.203 5.203 4.550 0.653 RESID 20 (C): CA 55.367 55.367 57.775 -2.408 RESID 20 (C): CB 44.418 44.418 26.271 18.146 RESID 20 (C): H 8.543 8.543 8.399 0.144 RESID 21 (I): N 118.395 118.395 120.277 -1.882 RESID 21 (I): HA 4.690 4.690 4.849 -0.159 RESID 21 (I): CA 58.296 58.296 57.409 0.887 RESID 21 (I): CB 39.854 39.854 39.728 0.126 RESID 21 (I): H 9.070 9.070 8.852 0.218 RESID 22 (P): HA 3.311 3.311 4.090 -0.779 RESID 22 (P): CA 63.091 63.091 61.695 1.396 RESID 22 (P): CB 32.303 32.303 31.653 0.650 RESID 23 (Q): N 120.837 120.837 124.432 -3.595 RESID 23 (Q): HA 3.914 3.914 4.211 -0.297 RESID 23 (Q): CA 59.429 59.429 59.699 -0.270 RESID 23 (Q): CB 28.229 28.229 28.359 -0.130 RESID 23 (Q): H 8.285 8.285 8.308 -0.023 RESID 24 (F): N 112.558 112.558 118.074 -5.516 RESID 24 (F): HA 4.783 4.783 4.274 0.509 RESID 24 (F): CA 58.205 58.205 60.480 -2.275 RESID 24 (F): CB 37.991 37.991 38.876 -0.885 RESID 24 (F): H 7.218 7.218 8.271 -1.053 RESID 25 (W): N 118.981 118.981 117.245 1.736 RESID 25 (W): HA 5.263 5.263 5.092 0.171 RESID 25 (W): CA 55.831 55.831 55.449 0.382 RESID 25 (W): CB 28.913 28.913 28.170 0.743 RESID 25 (W): H 7.925 7.925 7.815 0.110 RESID 26 (R): N 126.158 126.158 120.530 5.628 RESID 26 (R): HA 4.415 4.415 5.009 -0.594 RESID 26 (R): CA 56.965 56.965 55.445 1.520 RESID 26 (R): CB 30.716 30.716 30.942 -0.226 RESID 26 (R): H 8.126 8.126 7.894 0.232 RESID 27 (C): N 123.356 123.356 125.731 -2.375 RESID 27 (C): HA 4.840 4.840 4.556 0.284 RESID 27 (C): CA 56.090 56.090 59.814 -3.724 RESID 27 (C): CB 36.380 36.380 25.673 10.707 RESID 27 (C): H 8.927 8.927 9.230 -0.303 RESID 28 (D): N 120.779 120.779 120.788 -0.009 RESID 28 (D): HA 4.865 4.865 4.665 0.200 RESID 28 (D): CA 52.819 52.819 52.481 0.338 RESID 28 (D): CB 42.189 42.189 40.356 1.833 RESID 28 (D): H 9.642 9.642 8.160 1.482 RESID 29 (G): N 111.028 111.028 109.046 1.982 RESID 29 (G): CA 46.113 46.113 46.092 0.021 RESID 29 (G): H 9.361 9.361 7.974 1.387 RESID 30 (Q): N 118.561 118.561 118.673 -0.112 RESID 30 (Q): HA 4.570 4.570 4.619 -0.049 RESID 30 (Q): CA 53.953 53.953 53.797 0.156 RESID 30 (Q): CB 31.253 31.253 31.165 0.088 RESID 30 (Q): H 7.513 7.513 7.928 -0.415 RESID 31 (V): N 129.747 129.747 122.279 7.468 RESID 31 (V): HA 3.949 3.949 3.933 0.016 RESID 31 (V): CA 65.173 65.173 63.235 1.938 RESID 31 (V): CB 31.503 31.503 31.395 0.108 RESID 31 (V): H 9.403 9.403 8.609 0.794 RESID 32 (D): N 130.844 130.844 119.747 11.097 RESID 32 (D): HA 4.859 4.859 4.231 0.628 RESID 32 (D): CA 56.636 56.636 56.385 0.251 RESID 32 (D): CB 45.816 45.816 40.544 5.272 RESID 32 (D): H 10.474 10.474 8.222 2.252 RESID 33 (C): N 118.607 118.607 117.915 0.692 RESID 33 (C): HA 4.984 4.984 4.294 0.690 RESID 33 (C): CA 54.411 54.411 60.116 -5.705 RESID 33 (C): CB 43.130 43.130 27.580 15.550 RESID 33 (C): H 8.231 8.231 8.138 0.093 RESID 34 (D): HA 4.283 4.283 4.359 -0.076 RESID 34 (D): CA 57.651 57.651 57.330 0.321 RESID 34 (D): CB 40.574 40.574 40.982 -0.408 RESID 35 (N): N 114.357 114.357 113.481 0.876 RESID 35 (N): HA 4.796 4.796 4.767 0.029 RESID 35 (N): CA 52.031 52.031 52.534 -0.503 RESID 35 (N): CB 38.525 38.525 37.791 0.734 RESID 35 (N): H 7.842 7.842 8.039 -0.197 RESID 36 (G): N 106.237 106.237 108.455 -2.218 RESID 36 (G): CA 46.895 46.895 46.267 0.628 RESID 36 (G): H 8.269 8.269 7.968 0.301 RESID 37 (S): N 115.105 115.105 114.457 0.648 RESID 37 (S): HA 4.026 4.026 4.329 -0.303 RESID 37 (S): CA 62.619 62.619 59.339 3.280 RESID 37 (S): CB 63.494 63.494 63.449 0.045 RESID 37 (S): H 7.900 7.900 7.881 0.019 RESID 38 (D): N 116.663 116.663 120.448 -3.785 RESID 38 (D): HA 4.437 4.437 4.696 -0.259 RESID 38 (D): CA 56.398 56.398 55.935 0.463 RESID 38 (D): CB 41.045 41.045 41.178 -0.133 RESID 38 (D): H 9.737 9.737 8.810 0.927 RESID 39 (E): N 116.396 116.396 116.792 -0.396 RESID 39 (E): HA 4.866 4.866 4.687 0.179 RESID 39 (E): CA 54.774 54.774 54.441 0.333 RESID 39 (E): CB 30.374 30.374 28.102 2.272 RESID 39 (E): H 7.511 7.511 7.656 -0.145 RESID 40 (Q): N 119.983 119.983 119.518 0.465 RESID 40 (Q): HA 4.535 4.535 4.465 0.070 RESID 40 (Q): CA 55.371 55.371 55.306 0.065 RESID 40 (Q): CB 30.705 30.705 27.035 3.670 RESID 40 (Q): H 7.084 7.084 7.857 -0.773 RESID 41 (G): N 113.322 113.322 108.397 4.925 RESID 41 (G): CA 47.145 47.145 44.779 2.366 RESID 41 (G): H 8.992 8.992 8.264 0.728 N HA C CA CB H RESID 6 (T): -0.075 -0.179 ----- 0.583 -0.222 -0.189 RESID 7 (C): 2.276 0.052 ----- -4.092 11.532 0.258 RESID 8 (S): 2.686 -0.431 ----- 1.253 0.548 0.226 RESID 9 (L): 1.058 -0.163 ----- 0.616 0.906 -0.198 RESID 10 (G): 6.902 ----- ----- 0.971 ----- 0.683 RESID 11 (Y): 2.506 -0.392 ----- 0.312 -0.859 0.845 RESID 12 (F): 5.401 -0.014 ----- 0.493 0.908 0.665 RESID 13 (P): ----- 0.294 ----- -0.498 -0.902 ----- RESID 14 (C): 0.490 0.186 ----- -3.710 13.938 0.187 RESID 15 (G): 2.513 ----- ----- 0.297 ----- 0.627 RESID 16 (N): 2.118 0.071 ----- -0.620 0.700 1.241 RESID 17 (I): 1.925 0.260 ----- -1.549 1.533 0.087 RESID 18 (T): 9.113 -0.046 ----- 0.887 1.948 0.775 RESID 19 (K): 2.583 0.397 ----- -0.902 2.786 0.473 RESID 20 (C): -2.074 0.653 ----- -2.408 18.146 0.144 RESID 21 (I): -1.882 -0.159 ----- 0.887 0.126 0.218 RESID 22 (P): ----- -0.779 ----- 1.396 0.650 ----- RESID 23 (Q): -3.595 -0.297 ----- -0.270 -0.130 -0.023 RESID 24 (F): -5.516 0.509 ----- -2.275 -0.885 -1.053 RESID 25 (W): 1.736 0.171 ----- 0.382 0.743 0.110 RESID 26 (R): 5.628 -0.594 ----- 1.520 -0.226 0.232 RESID 27 (C): -2.375 0.284 ----- -3.724 10.707 -0.303 RESID 28 (D): -0.009 0.200 ----- 0.338 1.833 1.482 RESID 29 (G): 1.982 ----- ----- 0.021 ----- 1.387 RESID 30 (Q): -0.112 -0.049 ----- 0.156 0.088 -0.415 RESID 31 (V): 7.468 0.016 ----- 1.938 0.108 0.794 RESID 32 (D): 11.097 0.628 ----- 0.251 5.272 2.252 RESID 33 (C): 0.692 0.690 ----- -5.705 15.550 0.093 RESID 34 (D): ----- -0.076 ----- 0.321 -0.408 ----- RESID 35 (N): 0.876 0.029 ----- -0.503 0.734 -0.197 RESID 36 (G): -2.218 ----- ----- 0.628 ----- 0.301 RESID 37 (S): 0.648 -0.303 ----- 3.280 0.045 0.019 RESID 38 (D): -3.785 -0.259 ----- 0.463 -0.133 0.927 RESID 39 (E): -0.396 0.179 ----- 0.333 2.272 -0.145 RESID 40 (Q): 0.465 0.070 ----- 0.065 3.670 -0.773 RESID 41 (G): 4.925 ----- ----- 2.366 ----- 0.728 DATA CS_STAT_INFO N RMS: 3.917 ppm Count: 34 Average Difference: -1.584 +/- 3.636 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 42 Average Difference: -0.033 +/- 0.355 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: 1.823 ppm Count: 37 Average Difference: 0.165 +/- 1.841 ppm DATA CS_STAT_INFO CB RMS: 5.827 ppm Count: 32 Average Difference: -2.899 +/- 5.135 ppm DATA CS_STAT_INFO HN RMS: 0.730 ppm Count: 34 Average Difference: -0.331 +/- 0.660 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 118.867 3.203 RESID 5 (V): HA 4.199 4.199 3.793 0.406 RESID 5 (V): CA 62.696 62.696 63.280 -0.584 RESID 5 (V): CB 33.858 33.858 31.957 1.901 RESID 5 (V): H 8.246 8.246 7.779 0.467 RESID 6 (T): N 119.169 119.169 115.916 3.253 RESID 6 (T): HA 4.376 4.376 4.687 -0.311 RESID 6 (T): CA 61.781 61.781 61.268 0.513 RESID 6 (T): CB 70.908 70.908 70.863 0.045 RESID 6 (T): H 8.243 8.243 8.250 -0.007 RESID 7 (C): N 121.405 121.405 121.553 -0.148 RESID 7 (C): HA 4.824 4.824 4.827 -0.003 RESID 7 (C): CA 53.218 53.218 57.002 -3.784 RESID 7 (C): CB 41.125 41.125 30.509 10.616 RESID 7 (C): H 8.656 8.656 8.279 0.377 RESID 8 (S): N 118.316 118.316 116.099 2.217 RESID 8 (S): HA 4.349 4.349 4.625 -0.276 RESID 8 (S): CA 58.967 58.967 57.490 1.477 RESID 8 (S): CB 64.571 64.571 63.506 1.065 RESID 8 (S): H 8.574 8.574 8.172 0.402 RESID 9 (L): N 121.658 121.658 121.711 -0.053 RESID 9 (L): HA 4.230 4.230 4.241 -0.011 RESID 9 (L): CA 57.704 57.704 56.580 1.124 RESID 9 (L): CB 42.300 42.300 41.252 1.048 RESID 9 (L): H 8.260 8.260 8.356 -0.096 RESID 10 (G): N 112.236 112.236 106.486 5.750 RESID 10 (G): CA 45.669 45.669 44.833 0.836 RESID 10 (G): H 9.031 9.031 8.676 0.355 RESID 11 (Y): N 121.166 121.166 119.134 2.032 RESID 11 (Y): HA 5.066 5.066 5.553 -0.487 RESID 11 (Y): CA 57.285 57.285 56.954 0.331 RESID 11 (Y): CB 41.830 41.830 42.735 -0.905 RESID 11 (Y): H 8.335 8.335 7.629 0.706 RESID 12 (F): N 121.724 121.724 117.005 4.719 RESID 12 (F): HA 5.183 5.183 5.186 -0.003 RESID 12 (F): CA 54.843 54.843 54.296 0.547 RESID 12 (F): CB 41.740 41.740 40.441 1.299 RESID 12 (F): H 9.791 9.791 9.097 0.694 RESID 13 (P): HA 5.002 5.002 4.662 0.340 RESID 13 (P): CA 62.093 62.093 62.460 -0.367 RESID 13 (P): CB 32.637 32.637 33.450 -0.813 RESID 14 (C): N 117.951 117.951 117.038 0.913 RESID 14 (C): HA 4.897 4.897 4.612 0.285 RESID 14 (C): CA 55.375 55.375 59.311 -3.936 RESID 14 (C): CB 42.581 42.581 28.662 13.919 RESID 14 (C): H 8.630 8.630 8.120 0.510 RESID 15 (G): N 108.668 108.668 106.012 2.656 RESID 15 (G): CA 45.735 45.735 45.489 0.246 RESID 15 (G): H 8.372 8.372 7.617 0.755 RESID 16 (N): N 121.627 121.627 119.269 2.358 RESID 16 (N): HA 4.533 4.533 4.437 0.096 RESID 16 (N): CA 55.543 55.543 55.506 0.037 RESID 16 (N): CB 38.841 38.841 37.763 1.078 RESID 16 (N): H 9.709 9.709 8.369 1.340 RESID 17 (I): N 119.731 119.731 117.370 2.361 RESID 17 (I): HA 4.215 4.215 4.017 0.198 RESID 17 (I): CA 61.465 61.465 61.467 -0.002 RESID 17 (I): CB 37.913 37.913 37.092 0.821 RESID 17 (I): H 8.196 8.196 7.780 0.416 RESID 18 (T): N 117.836 117.836 110.421 7.415 RESID 18 (T): HA 3.985 3.985 3.922 0.063 RESID 18 (T): CA 64.041 64.041 62.675 1.366 RESID 18 (T): CB 69.529 69.529 67.650 1.879 RESID 18 (T): H 7.969 7.969 7.460 0.509 RESID 19 (K): N 124.340 124.340 120.907 3.433 RESID 19 (K): HA 4.468 4.468 4.214 0.254 RESID 19 (K): CA 56.099 56.099 57.093 -0.994 RESID 19 (K): CB 35.855 35.855 33.282 2.573 RESID 19 (K): H 8.271 8.271 7.814 0.457 RESID 20 (C): N 121.675 121.675 124.127 -2.452 RESID 20 (C): HA 5.203 5.203 4.680 0.523 RESID 20 (C): CA 55.367 55.367 57.780 -2.413 RESID 20 (C): CB 44.418 44.418 26.153 18.265 RESID 20 (C): H 8.543 8.543 8.556 -0.013 RESID 21 (I): N 118.395 118.395 119.818 -1.423 RESID 21 (I): HA 4.690 4.690 4.830 -0.140 RESID 21 (I): CA 58.296 58.296 57.396 0.900 RESID 21 (I): CB 39.854 39.854 39.791 0.063 RESID 21 (I): H 9.070 9.070 8.903 0.167 RESID 22 (P): HA 3.311 3.311 3.239 0.072 RESID 22 (P): CA 63.091 63.091 61.557 1.534 RESID 22 (P): CB 32.303 32.303 31.529 0.774 RESID 23 (Q): N 120.837 120.837 124.444 -3.607 RESID 23 (Q): HA 3.914 3.914 4.169 -0.255 RESID 23 (Q): CA 59.429 59.429 59.751 -0.322 RESID 23 (Q): CB 28.229 28.229 28.414 -0.185 RESID 23 (Q): H 8.285 8.285 8.469 -0.184 RESID 24 (F): N 112.558 112.558 117.874 -5.316 RESID 24 (F): HA 4.783 4.783 4.263 0.520 RESID 24 (F): CA 58.205 58.205 60.463 -2.258 RESID 24 (F): CB 37.991 37.991 38.877 -0.886 RESID 24 (F): H 7.218 7.218 8.223 -1.005 RESID 25 (W): N 118.981 118.981 118.028 0.953 RESID 25 (W): HA 5.263 5.263 4.911 0.352 RESID 25 (W): CA 55.831 55.831 55.785 0.046 RESID 25 (W): CB 28.913 28.913 28.337 0.576 RESID 25 (W): H 7.925 7.925 7.808 0.117 RESID 26 (R): N 126.158 126.158 120.292 5.866 RESID 26 (R): HA 4.415 4.415 4.583 -0.168 RESID 26 (R): CA 56.965 56.965 55.355 1.611 RESID 26 (R): CB 30.716 30.716 32.294 -1.578 RESID 26 (R): H 8.126 8.126 7.930 0.196 RESID 27 (C): N 123.356 123.356 123.801 -0.445 RESID 27 (C): HA 4.840 4.840 4.280 0.560 RESID 27 (C): CA 56.090 56.090 60.116 -4.026 RESID 27 (C): CB 36.380 36.380 25.541 10.839 RESID 27 (C): H 8.927 8.927 9.223 -0.296 RESID 28 (D): N 120.779 120.779 121.728 -0.949 RESID 28 (D): HA 4.865 4.865 4.596 0.269 RESID 28 (D): CA 52.819 52.819 54.622 -1.803 RESID 28 (D): CB 42.189 42.189 41.309 0.879 RESID 28 (D): H 9.642 9.642 8.455 1.187 RESID 29 (G): N 111.028 111.028 109.532 1.496 RESID 29 (G): CA 46.113 46.113 44.677 1.436 RESID 29 (G): H 9.361 9.361 8.026 1.335 RESID 30 (Q): N 118.561 118.561 119.077 -0.516 RESID 30 (Q): HA 4.570 4.570 4.604 -0.034 RESID 30 (Q): CA 53.953 53.953 54.246 -0.293 RESID 30 (Q): CB 31.253 31.253 32.120 -0.867 RESID 30 (Q): H 7.513 7.513 8.093 -0.580 RESID 31 (V): N 129.747 129.747 122.629 7.118 RESID 31 (V): HA 3.949 3.949 4.030 -0.082 RESID 31 (V): CA 65.173 65.173 61.833 3.340 RESID 31 (V): CB 31.503 31.503 30.969 0.534 RESID 31 (V): H 9.403 9.403 8.606 0.797 RESID 32 (D): N 130.844 130.844 119.960 10.884 RESID 32 (D): HA 4.859 4.859 4.270 0.589 RESID 32 (D): CA 56.636 56.636 56.498 0.138 RESID 32 (D): CB 45.816 45.816 40.494 5.322 RESID 32 (D): H 10.474 10.474 8.046 2.428 RESID 33 (C): N 118.607 118.607 118.097 0.510 RESID 33 (C): HA 4.984 4.984 4.262 0.722 RESID 33 (C): CA 54.411 54.411 60.217 -5.806 RESID 33 (C): CB 43.130 43.130 27.703 15.428 RESID 33 (C): H 8.231 8.231 7.940 0.291 RESID 34 (D): HA 4.283 4.283 4.425 -0.142 RESID 34 (D): CA 57.651 57.651 56.799 0.852 RESID 34 (D): CB 40.574 40.574 40.959 -0.384 RESID 35 (N): N 114.357 114.357 112.987 1.370 RESID 35 (N): HA 4.796 4.796 4.777 0.019 RESID 35 (N): CA 52.031 52.031 52.829 -0.798 RESID 35 (N): CB 38.525 38.525 38.388 0.137 RESID 35 (N): H 7.842 7.842 8.136 -0.294 RESID 36 (G): N 106.237 106.237 107.330 -1.093 RESID 36 (G): CA 46.895 46.895 45.862 1.033 RESID 36 (G): H 8.269 8.269 8.089 0.180 RESID 37 (S): N 115.105 115.105 115.547 -0.442 RESID 37 (S): HA 4.026 4.026 4.374 -0.348 RESID 37 (S): CA 62.619 62.619 60.782 1.837 RESID 37 (S): CB 63.494 63.494 63.296 0.198 RESID 37 (S): H 7.900 7.900 7.909 -0.009 RESID 38 (D): N 116.663 116.663 118.677 -2.014 RESID 38 (D): HA 4.437 4.437 4.586 -0.149 RESID 38 (D): CA 56.398 56.398 55.857 0.541 RESID 38 (D): CB 41.045 41.045 39.817 1.228 RESID 38 (D): H 9.737 9.737 8.803 0.934 RESID 39 (E): N 116.396 116.396 118.095 -1.699 RESID 39 (E): HA 4.866 4.866 4.673 0.193 RESID 39 (E): CA 54.774 54.774 55.120 -0.346 RESID 39 (E): CB 30.374 30.374 27.919 2.455 RESID 39 (E): H 7.511 7.511 7.885 -0.374 RESID 40 (Q): N 119.983 119.983 117.780 2.203 RESID 40 (Q): HA 4.535 4.535 4.450 0.085 RESID 40 (Q): CA 55.371 55.371 56.487 -1.116 RESID 40 (Q): CB 30.705 30.705 30.299 0.406 RESID 40 (Q): H 7.084 7.084 7.864 -0.780 RESID 41 (G): N 113.322 113.322 106.503 6.819 RESID 41 (G): CA 47.145 47.145 45.231 1.914 RESID 41 (G): H 8.992 8.992 8.435 0.557 N HA C CA CB H RESID 6 (T): 3.253 -0.311 ----- 0.513 0.045 -0.007 RESID 7 (C): -0.148 -0.003 ----- -3.784 10.616 0.377 RESID 8 (S): 2.217 -0.276 ----- 1.477 1.065 0.402 RESID 9 (L): -0.053 -0.011 ----- 1.124 1.048 -0.096 RESID 10 (G): 5.750 ----- ----- 0.836 ----- 0.355 RESID 11 (Y): 2.032 -0.487 ----- 0.331 -0.905 0.706 RESID 12 (F): 4.719 -0.003 ----- 0.547 1.299 0.694 RESID 13 (P): ----- 0.340 ----- -0.367 -0.813 ----- RESID 14 (C): 0.913 0.285 ----- -3.936 13.919 0.510 RESID 15 (G): 2.656 ----- ----- 0.246 ----- 0.755 RESID 16 (N): 2.358 0.096 ----- 0.037 1.078 1.340 RESID 17 (I): 2.361 0.198 ----- -0.002 0.821 0.416 RESID 18 (T): 7.415 0.063 ----- 1.366 1.879 0.509 RESID 19 (K): 3.433 0.254 ----- -0.994 2.573 0.457 RESID 20 (C): -2.452 0.523 ----- -2.413 18.265 -0.013 RESID 21 (I): -1.423 -0.140 ----- 0.900 0.063 0.167 RESID 22 (P): ----- 0.072 ----- 1.534 0.774 ----- RESID 23 (Q): -3.607 -0.255 ----- -0.322 -0.185 -0.184 RESID 24 (F): -5.316 0.520 ----- -2.258 -0.886 -1.005 RESID 25 (W): 0.953 0.352 ----- 0.046 0.576 0.117 RESID 26 (R): 5.866 -0.168 ----- 1.611 -1.578 0.196 RESID 27 (C): -0.445 0.560 ----- -4.026 10.839 -0.296 RESID 28 (D): -0.949 0.269 ----- -1.803 0.879 1.187 RESID 29 (G): 1.496 ----- ----- 1.436 ----- 1.335 RESID 30 (Q): -0.516 -0.034 ----- -0.293 -0.867 -0.580 RESID 31 (V): 7.118 -0.082 ----- 3.340 0.534 0.797 RESID 32 (D): 10.884 0.589 ----- 0.138 5.322 2.428 RESID 33 (C): 0.510 0.722 ----- -5.806 15.428 0.291 RESID 34 (D): ----- -0.142 ----- 0.852 -0.384 ----- RESID 35 (N): 1.370 0.019 ----- -0.798 0.137 -0.294 RESID 36 (G): -1.093 ----- ----- 1.033 ----- 0.180 RESID 37 (S): -0.442 -0.348 ----- 1.837 0.198 -0.009 RESID 38 (D): -2.014 -0.149 ----- 0.541 1.228 0.934 RESID 39 (E): -1.699 0.193 ----- -0.346 2.455 -0.374 RESID 40 (Q): 2.203 0.085 ----- -1.116 0.406 -0.780 RESID 41 (G): 6.819 ----- ----- 1.914 ----- 0.557 DATA CS_STAT_INFO N RMS: 3.797 ppm Count: 34 Average Difference: -1.687 +/- 3.453 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 42 Average Difference: -0.064 +/- 0.318 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: 1.892 ppm Count: 37 Average Difference: 0.194 +/- 1.908 ppm DATA CS_STAT_INFO CB RMS: 5.752 ppm Count: 32 Average Difference: -2.742 +/- 5.138 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 34 Average Difference: -0.339 +/- 0.660 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 121.373 0.697 RESID 5 (V): HA 4.199 4.199 3.960 0.239 RESID 5 (V): CA 62.696 62.696 62.979 -0.283 RESID 5 (V): CB 33.858 33.858 32.267 1.591 RESID 5 (V): H 8.246 8.246 8.203 0.043 RESID 6 (T): N 119.169 119.169 119.271 -0.102 RESID 6 (T): HA 4.376 4.376 4.717 -0.341 RESID 6 (T): CA 61.781 61.781 61.328 0.453 RESID 6 (T): CB 70.908 70.908 70.981 -0.073 RESID 6 (T): H 8.243 8.243 8.233 0.010 RESID 7 (C): N 121.405 121.405 121.869 -0.464 RESID 7 (C): HA 4.824 4.824 4.767 0.057 RESID 7 (C): CA 53.218 53.218 57.383 -4.165 RESID 7 (C): CB 41.125 41.125 29.321 11.804 RESID 7 (C): H 8.656 8.656 8.403 0.253 RESID 8 (S): N 118.316 118.316 114.910 3.406 RESID 8 (S): HA 4.349 4.349 4.696 -0.347 RESID 8 (S): CA 58.967 58.967 57.255 1.712 RESID 8 (S): CB 64.571 64.571 63.668 0.903 RESID 8 (S): H 8.574 8.574 8.161 0.413 RESID 9 (L): N 121.658 121.658 121.966 -0.308 RESID 9 (L): HA 4.230 4.230 4.348 -0.118 RESID 9 (L): CA 57.704 57.704 56.258 1.446 RESID 9 (L): CB 42.300 42.300 41.595 0.705 RESID 9 (L): H 8.260 8.260 8.342 -0.082 RESID 10 (G): N 112.236 112.236 106.686 5.550 RESID 10 (G): CA 45.669 45.669 44.823 0.846 RESID 10 (G): H 9.031 9.031 8.657 0.374 RESID 11 (Y): N 121.166 121.166 119.158 2.008 RESID 11 (Y): HA 5.066 5.066 5.466 -0.400 RESID 11 (Y): CA 57.285 57.285 57.138 0.147 RESID 11 (Y): CB 41.830 41.830 43.125 -1.295 RESID 11 (Y): H 8.335 8.335 7.679 0.656 RESID 12 (F): N 121.724 121.724 115.729 5.995 RESID 12 (F): HA 5.183 5.183 5.170 0.013 RESID 12 (F): CA 54.843 54.843 54.629 0.214 RESID 12 (F): CB 41.740 41.740 40.607 1.133 RESID 12 (F): H 9.791 9.791 9.076 0.715 RESID 13 (P): HA 5.002 5.002 4.798 0.204 RESID 13 (P): CA 62.093 62.093 62.719 -0.627 RESID 13 (P): CB 32.637 32.637 33.621 -0.984 RESID 14 (C): N 117.951 117.951 117.463 0.488 RESID 14 (C): HA 4.897 4.897 4.733 0.164 RESID 14 (C): CA 55.375 55.375 58.967 -3.592 RESID 14 (C): CB 42.581 42.581 28.644 13.937 RESID 14 (C): H 8.630 8.630 8.300 0.330 RESID 15 (G): N 108.668 108.668 106.101 2.567 RESID 15 (G): CA 45.735 45.735 45.443 0.292 RESID 15 (G): H 8.372 8.372 7.754 0.618 RESID 16 (N): N 121.627 121.627 119.838 1.789 RESID 16 (N): HA 4.533 4.533 4.446 0.087 RESID 16 (N): CA 55.543 55.543 56.056 -0.513 RESID 16 (N): CB 38.841 38.841 38.280 0.561 RESID 16 (N): H 9.709 9.709 8.508 1.201 RESID 17 (I): N 119.731 119.731 118.668 1.063 RESID 17 (I): HA 4.215 4.215 3.877 0.338 RESID 17 (I): CA 61.465 61.465 63.232 -1.767 RESID 17 (I): CB 37.913 37.913 37.437 0.476 RESID 17 (I): H 8.196 8.196 8.067 0.129 RESID 18 (T): N 117.836 117.836 109.412 8.424 RESID 18 (T): HA 3.985 3.985 4.039 -0.054 RESID 18 (T): CA 64.041 64.041 62.816 1.225 RESID 18 (T): CB 69.529 69.529 67.111 2.418 RESID 18 (T): H 7.969 7.969 7.670 0.299 RESID 19 (K): N 124.340 124.340 121.494 2.846 RESID 19 (K): HA 4.468 4.468 4.054 0.414 RESID 19 (K): CA 56.099 56.099 57.209 -1.109 RESID 19 (K): CB 35.855 35.855 32.610 3.245 RESID 19 (K): H 8.271 8.271 7.898 0.373 RESID 20 (C): N 121.675 121.675 123.745 -2.070 RESID 20 (C): HA 5.203 5.203 4.540 0.663 RESID 20 (C): CA 55.367 55.367 58.002 -2.635 RESID 20 (C): CB 44.418 44.418 25.981 18.437 RESID 20 (C): H 8.543 8.543 8.335 0.208 RESID 21 (I): N 118.395 118.395 120.365 -1.970 RESID 21 (I): HA 4.690 4.690 4.870 -0.180 RESID 21 (I): CA 58.296 58.296 57.431 0.866 RESID 21 (I): CB 39.854 39.854 39.848 0.006 RESID 21 (I): H 9.070 9.070 8.836 0.234 RESID 22 (P): HA 3.311 3.311 3.904 -0.593 RESID 22 (P): CA 63.091 63.091 61.511 1.580 RESID 22 (P): CB 32.303 32.303 31.558 0.746 RESID 23 (Q): N 120.837 120.837 124.384 -3.547 RESID 23 (Q): HA 3.914 3.914 4.131 -0.217 RESID 23 (Q): CA 59.429 59.429 59.570 -0.141 RESID 23 (Q): CB 28.229 28.229 28.222 0.007 RESID 23 (Q): H 8.285 8.285 8.122 0.163 RESID 24 (F): N 112.558 112.558 117.718 -5.160 RESID 24 (F): HA 4.783 4.783 4.280 0.503 RESID 24 (F): CA 58.205 58.205 60.317 -2.112 RESID 24 (F): CB 37.991 37.991 38.987 -0.996 RESID 24 (F): H 7.218 7.218 8.175 -0.957 RESID 25 (W): N 118.981 118.981 119.352 -0.371 RESID 25 (W): HA 5.263 5.263 5.104 0.159 RESID 25 (W): CA 55.831 55.831 55.679 0.152 RESID 25 (W): CB 28.913 28.913 27.534 1.379 RESID 25 (W): H 7.925 7.925 7.971 -0.046 RESID 26 (R): N 126.158 126.158 120.398 5.760 RESID 26 (R): HA 4.415 4.415 4.527 -0.112 RESID 26 (R): CA 56.965 56.965 55.414 1.551 RESID 26 (R): CB 30.716 30.716 31.963 -1.247 RESID 26 (R): H 8.126 8.126 7.808 0.318 RESID 27 (C): N 123.356 123.356 126.017 -2.661 RESID 27 (C): HA 4.840 4.840 4.262 0.578 RESID 27 (C): CA 56.090 56.090 59.609 -3.519 RESID 27 (C): CB 36.380 36.380 25.173 11.207 RESID 27 (C): H 8.927 8.927 9.040 -0.113 RESID 28 (D): N 120.779 120.779 121.721 -0.942 RESID 28 (D): HA 4.865 4.865 4.770 0.095 RESID 28 (D): CA 52.819 52.819 54.170 -1.351 RESID 28 (D): CB 42.189 42.189 41.988 0.201 RESID 28 (D): H 9.642 9.642 8.280 1.362 RESID 29 (G): N 111.028 111.028 108.451 2.577 RESID 29 (G): CA 46.113 46.113 45.099 1.014 RESID 29 (G): H 9.361 9.361 8.125 1.236 RESID 30 (Q): N 118.561 118.561 119.860 -1.299 RESID 30 (Q): HA 4.570 4.570 4.608 -0.038 RESID 30 (Q): CA 53.953 53.953 54.525 -0.572 RESID 30 (Q): CB 31.253 31.253 32.184 -0.931 RESID 30 (Q): H 7.513 7.513 8.244 -0.731 RESID 31 (V): N 129.747 129.747 123.344 6.403 RESID 31 (V): HA 3.949 3.949 4.033 -0.084 RESID 31 (V): CA 65.173 65.173 61.536 3.637 RESID 31 (V): CB 31.503 31.503 31.009 0.494 RESID 31 (V): H 9.403 9.403 8.624 0.779 RESID 32 (D): N 130.844 130.844 118.767 12.077 RESID 32 (D): HA 4.859 4.859 4.238 0.621 RESID 32 (D): CA 56.636 56.636 56.050 0.586 RESID 32 (D): CB 45.816 45.816 40.177 5.639 RESID 32 (D): H 10.474 10.474 7.941 2.533 RESID 33 (C): N 118.607 118.607 119.207 -0.600 RESID 33 (C): HA 4.984 4.984 4.333 0.651 RESID 33 (C): CA 54.411 54.411 59.813 -5.402 RESID 33 (C): CB 43.130 43.130 27.501 15.629 RESID 33 (C): H 8.231 8.231 8.011 0.220 RESID 34 (D): HA 4.283 4.283 4.456 -0.173 RESID 34 (D): CA 57.651 57.651 56.876 0.775 RESID 34 (D): CB 40.574 40.574 40.904 -0.330 RESID 35 (N): N 114.357 114.357 113.249 1.108 RESID 35 (N): HA 4.796 4.796 4.805 -0.009 RESID 35 (N): CA 52.031 52.031 52.403 -0.372 RESID 35 (N): CB 38.525 38.525 37.711 0.814 RESID 35 (N): H 7.842 7.842 7.998 -0.156 RESID 36 (G): N 106.237 106.237 108.200 -1.963 RESID 36 (G): CA 46.895 46.895 46.362 0.533 RESID 36 (G): H 8.269 8.269 7.776 0.493 RESID 37 (S): N 115.105 115.105 114.888 0.217 RESID 37 (S): HA 4.026 4.026 4.249 -0.223 RESID 37 (S): CA 62.619 62.619 60.169 2.450 RESID 37 (S): CB 63.494 63.494 63.351 0.143 RESID 37 (S): H 7.900 7.900 7.791 0.109 RESID 38 (D): N 116.663 116.663 117.707 -1.044 RESID 38 (D): HA 4.437 4.437 4.602 -0.165 RESID 38 (D): CA 56.398 56.398 55.322 1.076 RESID 38 (D): CB 41.045 41.045 40.055 0.990 RESID 38 (D): H 9.737 9.737 8.673 1.064 RESID 39 (E): N 116.396 116.396 117.456 -1.060 RESID 39 (E): HA 4.866 4.866 4.696 0.170 RESID 39 (E): CA 54.774 54.774 54.853 -0.079 RESID 39 (E): CB 30.374 30.374 28.750 1.625 RESID 39 (E): H 7.511 7.511 7.833 -0.322 RESID 40 (Q): N 119.983 119.983 118.248 1.735 RESID 40 (Q): HA 4.535 4.535 4.515 0.020 RESID 40 (Q): CA 55.371 55.371 55.188 0.183 RESID 40 (Q): CB 30.705 30.705 26.968 3.737 RESID 40 (Q): H 7.084 7.084 7.912 -0.828 RESID 41 (G): N 113.322 113.322 107.444 5.878 RESID 41 (G): CA 47.145 47.145 44.897 2.248 RESID 41 (G): H 8.992 8.992 8.456 0.536 N HA C CA CB H RESID 6 (T): -0.102 -0.341 ----- 0.453 -0.073 0.010 RESID 7 (C): -0.464 0.057 ----- -4.165 11.804 0.253 RESID 8 (S): 3.406 -0.347 ----- 1.712 0.903 0.413 RESID 9 (L): -0.308 -0.118 ----- 1.446 0.705 -0.082 RESID 10 (G): 5.550 ----- ----- 0.846 ----- 0.374 RESID 11 (Y): 2.008 -0.400 ----- 0.147 -1.295 0.656 RESID 12 (F): 5.995 0.013 ----- 0.214 1.133 0.715 RESID 13 (P): ----- 0.204 ----- -0.627 -0.984 ----- RESID 14 (C): 0.488 0.164 ----- -3.592 13.937 0.330 RESID 15 (G): 2.567 ----- ----- 0.292 ----- 0.618 RESID 16 (N): 1.789 0.087 ----- -0.513 0.561 1.201 RESID 17 (I): 1.063 0.338 ----- -1.767 0.476 0.129 RESID 18 (T): 8.424 -0.054 ----- 1.225 2.418 0.299 RESID 19 (K): 2.846 0.414 ----- -1.109 3.245 0.373 RESID 20 (C): -2.070 0.663 ----- -2.635 18.437 0.208 RESID 21 (I): -1.970 -0.180 ----- 0.866 0.006 0.234 RESID 22 (P): ----- -0.593 ----- 1.580 0.746 ----- RESID 23 (Q): -3.547 -0.217 ----- -0.141 0.007 0.163 RESID 24 (F): -5.160 0.503 ----- -2.112 -0.996 -0.957 RESID 25 (W): -0.371 0.159 ----- 0.152 1.379 -0.046 RESID 26 (R): 5.760 -0.112 ----- 1.551 -1.247 0.318 RESID 27 (C): -2.661 0.578 ----- -3.519 11.207 -0.113 RESID 28 (D): -0.942 0.095 ----- -1.351 0.201 1.362 RESID 29 (G): 2.577 ----- ----- 1.014 ----- 1.236 RESID 30 (Q): -1.299 -0.038 ----- -0.572 -0.931 -0.731 RESID 31 (V): 6.403 -0.084 ----- 3.637 0.494 0.779 RESID 32 (D): 12.077 0.621 ----- 0.586 5.639 2.533 RESID 33 (C): -0.600 0.651 ----- -5.402 15.629 0.220 RESID 34 (D): ----- -0.173 ----- 0.775 -0.330 ----- RESID 35 (N): 1.108 -0.009 ----- -0.372 0.814 -0.156 RESID 36 (G): -1.963 ----- ----- 0.533 ----- 0.493 RESID 37 (S): 0.217 -0.223 ----- 2.450 0.143 0.109 RESID 38 (D): -1.044 -0.165 ----- 1.076 0.990 1.064 RESID 39 (E): -1.060 0.170 ----- -0.079 1.625 -0.322 RESID 40 (Q): 1.735 0.020 ----- 0.183 3.737 -0.828 RESID 41 (G): 5.878 ----- ----- 2.248 ----- 0.536 DATA CS_STAT_INFO N RMS: 3.844 ppm Count: 34 Average Difference: -1.383 +/- 3.641 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 42 Average Difference: -0.043 +/- 0.337 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: 1.886 ppm Count: 37 Average Difference: 0.142 +/- 1.907 ppm DATA CS_STAT_INFO CB RMS: 5.928 ppm Count: 32 Average Difference: -2.874 +/- 5.267 ppm DATA CS_STAT_INFO HN RMS: 0.730 ppm Count: 34 Average Difference: -0.336 +/- 0.658 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 127.010 -4.940 RESID 5 (V): HA 4.199 4.199 4.374 -0.175 RESID 5 (V): CA 62.696 62.696 61.186 1.510 RESID 5 (V): CB 33.858 33.858 33.338 0.520 RESID 5 (V): H 8.246 8.246 8.041 0.205 RESID 6 (T): N 119.169 119.169 119.816 -0.647 RESID 6 (T): HA 4.376 4.376 4.579 -0.203 RESID 6 (T): CA 61.781 61.781 61.202 0.579 RESID 6 (T): CB 70.908 70.908 69.949 0.959 RESID 6 (T): H 8.243 8.243 8.073 0.170 RESID 7 (C): N 121.405 121.405 120.617 0.788 RESID 7 (C): HA 4.824 4.824 4.834 -0.010 RESID 7 (C): CA 53.218 53.218 58.136 -4.918 RESID 7 (C): CB 41.125 41.125 29.960 11.165 RESID 7 (C): H 8.656 8.656 8.444 0.212 RESID 8 (S): N 118.316 118.316 115.129 3.187 RESID 8 (S): HA 4.349 4.349 4.746 -0.397 RESID 8 (S): CA 58.967 58.967 57.602 1.365 RESID 8 (S): CB 64.571 64.571 63.767 0.804 RESID 8 (S): H 8.574 8.574 8.160 0.414 RESID 9 (L): N 121.658 121.658 119.452 2.206 RESID 9 (L): HA 4.230 4.230 4.615 -0.385 RESID 9 (L): CA 57.704 57.704 56.746 0.958 RESID 9 (L): CB 42.300 42.300 41.769 0.531 RESID 9 (L): H 8.260 8.260 8.365 -0.105 RESID 10 (G): N 112.236 112.236 105.559 6.677 RESID 10 (G): CA 45.669 45.669 44.785 0.884 RESID 10 (G): H 9.031 9.031 8.422 0.609 RESID 11 (Y): N 121.166 121.166 118.631 2.535 RESID 11 (Y): HA 5.066 5.066 5.609 -0.543 RESID 11 (Y): CA 57.285 57.285 56.749 0.536 RESID 11 (Y): CB 41.830 41.830 42.815 -0.985 RESID 11 (Y): H 8.335 8.335 7.468 0.867 RESID 12 (F): N 121.724 121.724 115.379 6.345 RESID 12 (F): HA 5.183 5.183 5.178 0.005 RESID 12 (F): CA 54.843 54.843 54.543 0.300 RESID 12 (F): CB 41.740 41.740 40.619 1.121 RESID 12 (F): H 9.791 9.791 9.138 0.653 RESID 13 (P): HA 5.002 5.002 4.741 0.261 RESID 13 (P): CA 62.093 62.093 62.646 -0.553 RESID 13 (P): CB 32.637 32.637 33.548 -0.911 RESID 14 (C): N 117.951 117.951 117.604 0.347 RESID 14 (C): HA 4.897 4.897 4.685 0.212 RESID 14 (C): CA 55.375 55.375 59.299 -3.924 RESID 14 (C): CB 42.581 42.581 28.513 14.068 RESID 14 (C): H 8.630 8.630 8.317 0.313 RESID 15 (G): N 108.668 108.668 106.254 2.414 RESID 15 (G): CA 45.735 45.735 45.585 0.150 RESID 15 (G): H 8.372 8.372 7.804 0.568 RESID 16 (N): N 121.627 121.627 119.791 1.836 RESID 16 (N): HA 4.533 4.533 4.581 -0.048 RESID 16 (N): CA 55.543 55.543 55.325 0.217 RESID 16 (N): CB 38.841 38.841 38.401 0.439 RESID 16 (N): H 9.709 9.709 8.514 1.195 RESID 17 (I): N 119.731 119.731 117.873 1.858 RESID 17 (I): HA 4.215 4.215 3.870 0.345 RESID 17 (I): CA 61.465 61.465 62.590 -1.125 RESID 17 (I): CB 37.913 37.913 37.938 -0.026 RESID 17 (I): H 8.196 8.196 8.016 0.180 RESID 18 (T): N 117.836 117.836 108.739 9.097 RESID 18 (T): HA 3.985 3.985 4.008 -0.023 RESID 18 (T): CA 64.041 64.041 62.586 1.456 RESID 18 (T): CB 69.529 69.529 67.778 1.751 RESID 18 (T): H 7.969 7.969 7.696 0.273 RESID 19 (K): N 124.340 124.340 121.595 2.745 RESID 19 (K): HA 4.468 4.468 4.063 0.405 RESID 19 (K): CA 56.099 56.099 56.732 -0.633 RESID 19 (K): CB 35.855 35.855 32.959 2.896 RESID 19 (K): H 8.271 8.271 7.867 0.404 RESID 20 (C): N 121.675 121.675 123.609 -1.934 RESID 20 (C): HA 5.203 5.203 4.440 0.763 RESID 20 (C): CA 55.367 55.367 57.781 -2.414 RESID 20 (C): CB 44.418 44.418 25.624 18.794 RESID 20 (C): H 8.543 8.543 8.361 0.182 RESID 21 (I): N 118.395 118.395 121.543 -3.148 RESID 21 (I): HA 4.690 4.690 4.867 -0.177 RESID 21 (I): CA 58.296 58.296 57.468 0.828 RESID 21 (I): CB 39.854 39.854 39.315 0.539 RESID 21 (I): H 9.070 9.070 8.862 0.208 RESID 22 (P): HA 3.311 3.311 3.914 -0.603 RESID 22 (P): CA 63.091 63.091 61.773 1.318 RESID 22 (P): CB 32.303 32.303 31.658 0.645 RESID 23 (Q): N 120.837 120.837 124.671 -3.834 RESID 23 (Q): HA 3.914 3.914 4.134 -0.220 RESID 23 (Q): CA 59.429 59.429 59.728 -0.299 RESID 23 (Q): CB 28.229 28.229 28.317 -0.087 RESID 23 (Q): H 8.285 8.285 8.379 -0.094 RESID 24 (F): N 112.558 112.558 118.113 -5.555 RESID 24 (F): HA 4.783 4.783 4.252 0.531 RESID 24 (F): CA 58.205 58.205 60.337 -2.132 RESID 24 (F): CB 37.991 37.991 39.136 -1.145 RESID 24 (F): H 7.218 7.218 8.178 -0.960 RESID 25 (W): N 118.981 118.981 117.157 1.824 RESID 25 (W): HA 5.263 5.263 4.987 0.276 RESID 25 (W): CA 55.831 55.831 55.737 0.094 RESID 25 (W): CB 28.913 28.913 28.494 0.419 RESID 25 (W): H 7.925 7.925 7.817 0.108 RESID 26 (R): N 126.158 126.158 120.450 5.708 RESID 26 (R): HA 4.415 4.415 4.618 -0.203 RESID 26 (R): CA 56.965 56.965 55.345 1.620 RESID 26 (R): CB 30.716 30.716 32.230 -1.514 RESID 26 (R): H 8.126 8.126 7.877 0.249 RESID 27 (C): N 123.356 123.356 124.249 -0.893 RESID 27 (C): HA 4.840 4.840 4.281 0.559 RESID 27 (C): CA 56.090 56.090 60.020 -3.929 RESID 27 (C): CB 36.380 36.380 25.490 10.890 RESID 27 (C): H 8.927 8.927 9.160 -0.233 RESID 28 (D): N 120.779 120.779 121.160 -0.381 RESID 28 (D): HA 4.865 4.865 4.647 0.218 RESID 28 (D): CA 52.819 52.819 54.634 -1.815 RESID 28 (D): CB 42.189 42.189 41.315 0.874 RESID 28 (D): H 9.642 9.642 8.532 1.110 RESID 29 (G): N 111.028 111.028 109.383 1.645 RESID 29 (G): CA 46.113 46.113 44.579 1.534 RESID 29 (G): H 9.361 9.361 8.130 1.231 RESID 30 (Q): N 118.561 118.561 118.922 -0.361 RESID 30 (Q): HA 4.570 4.570 4.586 -0.016 RESID 30 (Q): CA 53.953 53.953 54.461 -0.508 RESID 30 (Q): CB 31.253 31.253 32.077 -0.824 RESID 30 (Q): H 7.513 7.513 8.102 -0.589 RESID 31 (V): N 129.747 129.747 122.011 7.736 RESID 31 (V): HA 3.949 3.949 3.964 -0.015 RESID 31 (V): CA 65.173 65.173 62.298 2.874 RESID 31 (V): CB 31.503 31.503 31.279 0.224 RESID 31 (V): H 9.403 9.403 8.574 0.829 RESID 32 (D): N 130.844 130.844 120.105 10.739 RESID 32 (D): HA 4.859 4.859 4.263 0.596 RESID 32 (D): CA 56.636 56.636 56.207 0.429 RESID 32 (D): CB 45.816 45.816 40.364 5.452 RESID 32 (D): H 10.474 10.474 8.016 2.458 RESID 33 (C): N 118.607 118.607 116.618 1.989 RESID 33 (C): HA 4.984 4.984 4.264 0.720 RESID 33 (C): CA 54.411 54.411 60.257 -5.846 RESID 33 (C): CB 43.130 43.130 27.929 15.201 RESID 33 (C): H 8.231 8.231 8.261 -0.030 RESID 34 (D): HA 4.283 4.283 4.690 -0.407 RESID 34 (D): CA 57.651 57.651 55.724 1.927 RESID 34 (D): CB 40.574 40.574 41.095 -0.521 RESID 35 (N): N 114.357 114.357 115.781 -1.424 RESID 35 (N): HA 4.796 4.796 4.789 0.007 RESID 35 (N): CA 52.031 52.031 52.614 -0.583 RESID 35 (N): CB 38.525 38.525 38.147 0.378 RESID 35 (N): H 7.842 7.842 8.005 -0.163 RESID 36 (G): N 106.237 106.237 108.192 -1.955 RESID 36 (G): CA 46.895 46.895 45.991 0.904 RESID 36 (G): H 8.269 8.269 8.472 -0.203 RESID 37 (S): N 115.105 115.105 114.402 0.703 RESID 37 (S): HA 4.026 4.026 4.550 -0.524 RESID 37 (S): CA 62.619 62.619 59.296 3.323 RESID 37 (S): CB 63.494 63.494 63.399 0.095 RESID 37 (S): H 7.900 7.900 7.840 0.060 RESID 38 (D): N 116.663 116.663 118.336 -1.673 RESID 38 (D): HA 4.437 4.437 4.650 -0.213 RESID 38 (D): CA 56.398 56.398 55.227 1.171 RESID 38 (D): CB 41.045 41.045 40.345 0.700 RESID 38 (D): H 9.737 9.737 8.665 1.072 RESID 39 (E): N 116.396 116.396 118.047 -1.651 RESID 39 (E): HA 4.866 4.866 4.716 0.150 RESID 39 (E): CA 54.774 54.774 54.806 -0.032 RESID 39 (E): CB 30.374 30.374 28.246 2.128 RESID 39 (E): H 7.511 7.511 7.760 -0.249 RESID 40 (Q): N 119.983 119.983 117.368 2.615 RESID 40 (Q): HA 4.535 4.535 4.513 0.022 RESID 40 (Q): CA 55.371 55.371 56.362 -0.991 RESID 40 (Q): CB 30.705 30.705 29.481 1.224 RESID 40 (Q): H 7.084 7.084 8.019 -0.935 RESID 41 (G): N 113.322 113.322 107.650 5.672 RESID 41 (G): CA 47.145 47.145 45.117 2.027 RESID 41 (G): H 8.992 8.992 8.573 0.419 N HA C CA CB H RESID 6 (T): -0.647 -0.203 ----- 0.579 0.959 0.170 RESID 7 (C): 0.788 -0.010 ----- -4.918 11.165 0.212 RESID 8 (S): 3.187 -0.397 ----- 1.365 0.804 0.414 RESID 9 (L): 2.206 -0.385 ----- 0.958 0.531 -0.105 RESID 10 (G): 6.677 ----- ----- 0.884 ----- 0.609 RESID 11 (Y): 2.535 -0.543 ----- 0.536 -0.985 0.867 RESID 12 (F): 6.345 0.005 ----- 0.300 1.121 0.653 RESID 13 (P): ----- 0.261 ----- -0.553 -0.911 ----- RESID 14 (C): 0.347 0.212 ----- -3.924 14.068 0.313 RESID 15 (G): 2.414 ----- ----- 0.150 ----- 0.568 RESID 16 (N): 1.836 -0.048 ----- 0.217 0.439 1.195 RESID 17 (I): 1.858 0.345 ----- -1.125 -0.026 0.180 RESID 18 (T): 9.097 -0.023 ----- 1.456 1.751 0.273 RESID 19 (K): 2.745 0.405 ----- -0.633 2.896 0.404 RESID 20 (C): -1.934 0.763 ----- -2.414 18.794 0.182 RESID 21 (I): -3.148 -0.177 ----- 0.828 0.539 0.208 RESID 22 (P): ----- -0.603 ----- 1.318 0.645 ----- RESID 23 (Q): -3.834 -0.220 ----- -0.299 -0.087 -0.094 RESID 24 (F): -5.555 0.531 ----- -2.132 -1.145 -0.960 RESID 25 (W): 1.824 0.276 ----- 0.094 0.419 0.108 RESID 26 (R): 5.708 -0.203 ----- 1.620 -1.514 0.249 RESID 27 (C): -0.893 0.559 ----- -3.929 10.890 -0.233 RESID 28 (D): -0.381 0.218 ----- -1.815 0.874 1.110 RESID 29 (G): 1.645 ----- ----- 1.534 ----- 1.231 RESID 30 (Q): -0.361 -0.016 ----- -0.508 -0.824 -0.589 RESID 31 (V): 7.736 -0.015 ----- 2.874 0.224 0.829 RESID 32 (D): 10.739 0.596 ----- 0.429 5.452 2.458 RESID 33 (C): 1.989 0.720 ----- -5.846 15.201 -0.030 RESID 34 (D): ----- -0.407 ----- 1.927 -0.521 ----- RESID 35 (N): -1.424 0.007 ----- -0.583 0.378 -0.163 RESID 36 (G): -1.955 ----- ----- 0.904 ----- -0.203 RESID 37 (S): 0.703 -0.524 ----- 3.323 0.095 0.060 RESID 38 (D): -1.673 -0.213 ----- 1.171 0.700 1.072 RESID 39 (E): -1.651 0.150 ----- -0.032 2.128 -0.249 RESID 40 (Q): 2.615 0.022 ----- -0.991 1.224 -0.935 RESID 41 (G): 5.672 ----- ----- 2.027 ----- 0.419 DATA CS_STAT_INFO N RMS: 4.072 ppm Count: 34 Average Difference: -1.479 +/- 3.851 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 42 Average Difference: -0.002 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.028 ppm Count: 37 Average Difference: 0.100 +/- 2.053 ppm DATA CS_STAT_INFO CB RMS: 5.823 ppm Count: 32 Average Difference: -2.681 +/- 5.251 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 34 Average Difference: -0.307 +/- 0.653 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 121.839 0.231 RESID 5 (V): HA 4.199 4.199 4.029 0.170 RESID 5 (V): CA 62.696 62.696 63.590 -0.894 RESID 5 (V): CB 33.858 33.858 32.334 1.524 RESID 5 (V): H 8.246 8.246 8.244 0.002 RESID 6 (T): N 119.169 119.169 119.270 -0.101 RESID 6 (T): HA 4.376 4.376 4.647 -0.271 RESID 6 (T): CA 61.781 61.781 61.154 0.627 RESID 6 (T): CB 70.908 70.908 70.896 0.012 RESID 6 (T): H 8.243 8.243 8.086 0.157 RESID 7 (C): N 121.405 121.405 122.639 -1.234 RESID 7 (C): HA 4.824 4.824 4.869 -0.045 RESID 7 (C): CA 53.218 53.218 57.998 -4.780 RESID 7 (C): CB 41.125 41.125 29.882 11.243 RESID 7 (C): H 8.656 8.656 8.593 0.063 RESID 8 (S): N 118.316 118.316 114.322 3.994 RESID 8 (S): HA 4.349 4.349 4.773 -0.424 RESID 8 (S): CA 58.967 58.967 57.510 1.457 RESID 8 (S): CB 64.571 64.571 63.675 0.895 RESID 8 (S): H 8.574 8.574 8.059 0.515 RESID 9 (L): N 121.658 121.658 121.888 -0.230 RESID 9 (L): HA 4.230 4.230 4.343 -0.113 RESID 9 (L): CA 57.704 57.704 56.324 1.380 RESID 9 (L): CB 42.300 42.300 41.646 0.654 RESID 9 (L): H 8.260 8.260 8.308 -0.048 RESID 10 (G): N 112.236 112.236 106.654 5.582 RESID 10 (G): CA 45.669 45.669 44.829 0.840 RESID 10 (G): H 9.031 9.031 8.656 0.375 RESID 11 (Y): N 121.166 121.166 119.217 1.949 RESID 11 (Y): HA 5.066 5.066 5.547 -0.481 RESID 11 (Y): CA 57.285 57.285 57.148 0.137 RESID 11 (Y): CB 41.830 41.830 43.093 -1.263 RESID 11 (Y): H 8.335 8.335 7.692 0.643 RESID 12 (F): N 121.724 121.724 116.115 5.609 RESID 12 (F): HA 5.183 5.183 5.174 0.009 RESID 12 (F): CA 54.843 54.843 54.518 0.325 RESID 12 (F): CB 41.740 41.740 40.656 1.084 RESID 12 (F): H 9.791 9.791 9.185 0.606 RESID 13 (P): HA 5.002 5.002 4.657 0.344 RESID 13 (P): CA 62.093 62.093 62.439 -0.346 RESID 13 (P): CB 32.637 32.637 33.627 -0.990 RESID 14 (C): N 117.951 117.951 117.894 0.057 RESID 14 (C): HA 4.897 4.897 4.643 0.254 RESID 14 (C): CA 55.375 55.375 59.284 -3.909 RESID 14 (C): CB 42.581 42.581 28.543 14.038 RESID 14 (C): H 8.630 8.630 8.349 0.281 RESID 15 (G): N 108.668 108.668 105.956 2.712 RESID 15 (G): CA 45.735 45.735 45.287 0.448 RESID 15 (G): H 8.372 8.372 7.568 0.804 RESID 16 (N): N 121.627 121.627 118.126 3.501 RESID 16 (N): HA 4.533 4.533 4.453 0.080 RESID 16 (N): CA 55.543 55.543 55.498 0.045 RESID 16 (N): CB 38.841 38.841 38.208 0.633 RESID 16 (N): H 9.709 9.709 8.539 1.170 RESID 17 (I): N 119.731 119.731 116.642 3.089 RESID 17 (I): HA 4.215 4.215 3.923 0.292 RESID 17 (I): CA 61.465 61.465 61.991 -0.526 RESID 17 (I): CB 37.913 37.913 37.989 -0.076 RESID 17 (I): H 8.196 8.196 7.710 0.486 RESID 18 (T): N 117.836 117.836 110.165 7.671 RESID 18 (T): HA 3.985 3.985 4.002 -0.017 RESID 18 (T): CA 64.041 64.041 62.674 1.367 RESID 18 (T): CB 69.529 69.529 67.922 1.607 RESID 18 (T): H 7.969 7.969 7.608 0.361 RESID 19 (K): N 124.340 124.340 121.748 2.592 RESID 19 (K): HA 4.468 4.468 4.044 0.424 RESID 19 (K): CA 56.099 56.099 56.698 -0.599 RESID 19 (K): CB 35.855 35.855 32.614 3.241 RESID 19 (K): H 8.271 8.271 7.848 0.423 RESID 20 (C): N 121.675 121.675 123.689 -2.014 RESID 20 (C): HA 5.203 5.203 4.410 0.793 RESID 20 (C): CA 55.367 55.367 58.222 -2.855 RESID 20 (C): CB 44.418 44.418 25.850 18.568 RESID 20 (C): H 8.543 8.543 8.343 0.200 RESID 21 (I): N 118.395 118.395 120.694 -2.299 RESID 21 (I): HA 4.690 4.690 4.913 -0.223 RESID 21 (I): CA 58.296 58.296 57.484 0.812 RESID 21 (I): CB 39.854 39.854 39.915 -0.061 RESID 21 (I): H 9.070 9.070 8.883 0.187 RESID 22 (P): HA 3.311 3.311 3.881 -0.570 RESID 22 (P): CA 63.091 63.091 61.555 1.536 RESID 22 (P): CB 32.303 32.303 31.554 0.749 RESID 23 (Q): N 120.837 120.837 124.923 -4.086 RESID 23 (Q): HA 3.914 3.914 4.010 -0.096 RESID 23 (Q): CA 59.429 59.429 59.630 -0.201 RESID 23 (Q): CB 28.229 28.229 28.214 0.015 RESID 23 (Q): H 8.285 8.285 8.143 0.142 RESID 24 (F): N 112.558 112.558 118.041 -5.483 RESID 24 (F): HA 4.783 4.783 4.243 0.540 RESID 24 (F): CA 58.205 58.205 60.575 -2.370 RESID 24 (F): CB 37.991 37.991 38.922 -0.931 RESID 24 (F): H 7.218 7.218 8.129 -0.911 RESID 25 (W): N 118.981 118.981 117.449 1.532 RESID 25 (W): HA 5.263 5.263 5.007 0.256 RESID 25 (W): CA 55.831 55.831 55.656 0.175 RESID 25 (W): CB 28.913 28.913 28.312 0.601 RESID 25 (W): H 7.925 7.925 7.911 0.014 RESID 26 (R): N 126.158 126.158 120.928 5.230 RESID 26 (R): HA 4.415 4.415 4.698 -0.283 RESID 26 (R): CA 56.965 56.965 55.717 1.248 RESID 26 (R): CB 30.716 30.716 31.596 -0.880 RESID 26 (R): H 8.126 8.126 8.075 0.051 RESID 27 (C): N 123.356 123.356 123.642 -0.286 RESID 27 (C): HA 4.840 4.840 4.344 0.496 RESID 27 (C): CA 56.090 56.090 59.334 -3.244 RESID 27 (C): CB 36.380 36.380 24.456 11.924 RESID 27 (C): H 8.927 8.927 9.121 -0.194 RESID 28 (D): N 120.779 120.779 120.358 0.421 RESID 28 (D): HA 4.865 4.865 4.722 0.143 RESID 28 (D): CA 52.819 52.819 54.612 -1.793 RESID 28 (D): CB 42.189 42.189 42.281 -0.092 RESID 28 (D): H 9.642 9.642 8.539 1.103 RESID 29 (G): N 111.028 111.028 109.938 1.090 RESID 29 (G): CA 46.113 46.113 44.717 1.396 RESID 29 (G): H 9.361 9.361 8.151 1.210 RESID 30 (Q): N 118.561 118.561 119.013 -0.452 RESID 30 (Q): HA 4.570 4.570 4.573 -0.003 RESID 30 (Q): CA 53.953 53.953 54.687 -0.734 RESID 30 (Q): CB 31.253 31.253 32.522 -1.269 RESID 30 (Q): H 7.513 7.513 8.079 -0.566 RESID 31 (V): N 129.747 129.747 121.607 8.140 RESID 31 (V): HA 3.949 3.949 3.978 -0.029 RESID 31 (V): CA 65.173 65.173 62.245 2.928 RESID 31 (V): CB 31.503 31.503 31.302 0.201 RESID 31 (V): H 9.403 9.403 8.562 0.841 RESID 32 (D): N 130.844 130.844 119.882 10.962 RESID 32 (D): HA 4.859 4.859 4.207 0.652 RESID 32 (D): CA 56.636 56.636 56.341 0.295 RESID 32 (D): CB 45.816 45.816 40.223 5.593 RESID 32 (D): H 10.474 10.474 8.062 2.412 RESID 33 (C): N 118.607 118.607 116.447 2.160 RESID 33 (C): HA 4.984 4.984 4.245 0.739 RESID 33 (C): CA 54.411 54.411 60.158 -5.747 RESID 33 (C): CB 43.130 43.130 28.011 15.119 RESID 33 (C): H 8.231 8.231 8.119 0.112 RESID 34 (D): HA 4.283 4.283 4.680 -0.397 RESID 34 (D): CA 57.651 57.651 56.116 1.535 RESID 34 (D): CB 40.574 40.574 40.978 -0.404 RESID 35 (N): N 114.357 114.357 114.750 -0.393 RESID 35 (N): HA 4.796 4.796 4.799 -0.003 RESID 35 (N): CA 52.031 52.031 52.392 -0.362 RESID 35 (N): CB 38.525 38.525 37.937 0.589 RESID 35 (N): H 7.842 7.842 7.981 -0.139 RESID 36 (G): N 106.237 106.237 108.111 -1.874 RESID 36 (G): CA 46.895 46.895 46.276 0.619 RESID 36 (G): H 8.269 8.269 8.522 -0.253 RESID 37 (S): N 115.105 115.105 115.496 -0.391 RESID 37 (S): HA 4.026 4.026 4.460 -0.434 RESID 37 (S): CA 62.619 62.619 60.399 2.220 RESID 37 (S): CB 63.494 63.494 63.342 0.152 RESID 37 (S): H 7.900 7.900 7.872 0.028 RESID 38 (D): N 116.663 116.663 117.405 -0.742 RESID 38 (D): HA 4.437 4.437 4.543 -0.106 RESID 38 (D): CA 56.398 56.398 55.805 0.593 RESID 38 (D): CB 41.045 41.045 39.752 1.293 RESID 38 (D): H 9.737 9.737 8.884 0.853 RESID 39 (E): N 116.396 116.396 117.689 -1.293 RESID 39 (E): HA 4.866 4.866 4.670 0.196 RESID 39 (E): CA 54.774 54.774 54.468 0.306 RESID 39 (E): CB 30.374 30.374 28.372 2.002 RESID 39 (E): H 7.511 7.511 7.594 -0.083 RESID 40 (Q): N 119.983 119.983 120.282 -0.299 RESID 40 (Q): HA 4.535 4.535 4.479 0.056 RESID 40 (Q): CA 55.371 55.371 55.569 -0.198 RESID 40 (Q): CB 30.705 30.705 27.843 2.862 RESID 40 (Q): H 7.084 7.084 7.802 -0.718 RESID 41 (G): N 113.322 113.322 109.318 4.004 RESID 41 (G): CA 47.145 47.145 44.961 2.184 RESID 41 (G): H 8.992 8.992 8.770 0.222 N HA C CA CB H RESID 6 (T): -0.101 -0.271 ----- 0.627 0.012 0.157 RESID 7 (C): -1.234 -0.045 ----- -4.780 11.243 0.063 RESID 8 (S): 3.994 -0.424 ----- 1.457 0.895 0.515 RESID 9 (L): -0.230 -0.113 ----- 1.380 0.654 -0.048 RESID 10 (G): 5.582 ----- ----- 0.840 ----- 0.375 RESID 11 (Y): 1.949 -0.481 ----- 0.137 -1.263 0.643 RESID 12 (F): 5.609 0.009 ----- 0.325 1.084 0.606 RESID 13 (P): ----- 0.344 ----- -0.346 -0.990 ----- RESID 14 (C): 0.057 0.254 ----- -3.909 14.038 0.281 RESID 15 (G): 2.712 ----- ----- 0.448 ----- 0.804 RESID 16 (N): 3.501 0.080 ----- 0.045 0.633 1.170 RESID 17 (I): 3.089 0.292 ----- -0.526 -0.076 0.486 RESID 18 (T): 7.671 -0.017 ----- 1.367 1.607 0.361 RESID 19 (K): 2.592 0.424 ----- -0.599 3.241 0.423 RESID 20 (C): -2.014 0.793 ----- -2.855 18.568 0.200 RESID 21 (I): -2.299 -0.223 ----- 0.812 -0.061 0.187 RESID 22 (P): ----- -0.570 ----- 1.536 0.749 ----- RESID 23 (Q): -4.086 -0.096 ----- -0.201 0.015 0.142 RESID 24 (F): -5.483 0.540 ----- -2.370 -0.931 -0.911 RESID 25 (W): 1.532 0.256 ----- 0.175 0.601 0.014 RESID 26 (R): 5.230 -0.283 ----- 1.248 -0.880 0.051 RESID 27 (C): -0.286 0.496 ----- -3.244 11.924 -0.194 RESID 28 (D): 0.421 0.143 ----- -1.793 -0.092 1.103 RESID 29 (G): 1.090 ----- ----- 1.396 ----- 1.210 RESID 30 (Q): -0.452 -0.003 ----- -0.734 -1.269 -0.566 RESID 31 (V): 8.140 -0.029 ----- 2.928 0.201 0.841 RESID 32 (D): 10.962 0.652 ----- 0.295 5.593 2.412 RESID 33 (C): 2.160 0.739 ----- -5.747 15.119 0.112 RESID 34 (D): ----- -0.397 ----- 1.535 -0.404 ----- RESID 35 (N): -0.393 -0.003 ----- -0.362 0.589 -0.139 RESID 36 (G): -1.874 ----- ----- 0.619 ----- -0.253 RESID 37 (S): -0.391 -0.434 ----- 2.220 0.152 0.028 RESID 38 (D): -0.742 -0.106 ----- 0.593 1.293 0.853 RESID 39 (E): -1.293 0.196 ----- 0.306 2.002 -0.083 RESID 40 (Q): -0.299 0.056 ----- -0.198 2.862 -0.718 RESID 41 (G): 4.004 ----- ----- 2.184 ----- 0.222 DATA CS_STAT_INFO N RMS: 3.755 ppm Count: 34 Average Difference: -1.451 +/- 3.515 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 42 Average Difference: -0.049 +/- 0.358 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: 1.920 ppm Count: 37 Average Difference: 0.164 +/- 1.939 ppm DATA CS_STAT_INFO CB RMS: 5.889 ppm Count: 32 Average Difference: -2.770 +/- 5.280 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 34 Average Difference: -0.304 +/- 0.618 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 116.997 5.073 RESID 5 (V): HA 4.199 4.199 4.096 0.103 RESID 5 (V): CA 62.696 62.696 63.504 -0.808 RESID 5 (V): CB 33.858 33.858 31.560 2.298 RESID 5 (V): H 8.246 8.246 8.230 0.016 RESID 6 (T): N 119.169 119.169 118.218 0.951 RESID 6 (T): HA 4.376 4.376 4.536 -0.160 RESID 6 (T): CA 61.781 61.781 61.645 0.136 RESID 6 (T): CB 70.908 70.908 72.032 -1.124 RESID 6 (T): H 8.243 8.243 8.181 0.062 RESID 7 (C): N 121.405 121.405 120.820 0.585 RESID 7 (C): HA 4.824 4.824 4.779 0.045 RESID 7 (C): CA 53.218 53.218 57.623 -4.405 RESID 7 (C): CB 41.125 41.125 29.372 11.753 RESID 7 (C): H 8.656 8.656 8.366 0.290 RESID 8 (S): N 118.316 118.316 115.225 3.091 RESID 8 (S): HA 4.349 4.349 4.652 -0.303 RESID 8 (S): CA 58.967 58.967 57.759 1.208 RESID 8 (S): CB 64.571 64.571 63.579 0.992 RESID 8 (S): H 8.574 8.574 8.268 0.306 RESID 9 (L): N 121.658 121.658 121.989 -0.331 RESID 9 (L): HA 4.230 4.230 4.289 -0.059 RESID 9 (L): CA 57.704 57.704 56.594 1.110 RESID 9 (L): CB 42.300 42.300 41.344 0.956 RESID 9 (L): H 8.260 8.260 8.324 -0.064 RESID 10 (G): N 112.236 112.236 106.898 5.338 RESID 10 (G): CA 45.669 45.669 44.755 0.914 RESID 10 (G): H 9.031 9.031 8.703 0.328 RESID 11 (Y): N 121.166 121.166 119.028 2.138 RESID 11 (Y): HA 5.066 5.066 5.537 -0.471 RESID 11 (Y): CA 57.285 57.285 56.866 0.419 RESID 11 (Y): CB 41.830 41.830 42.961 -1.131 RESID 11 (Y): H 8.335 8.335 7.676 0.659 RESID 12 (F): N 121.724 121.724 117.787 3.937 RESID 12 (F): HA 5.183 5.183 5.186 -0.003 RESID 12 (F): CA 54.843 54.843 54.482 0.361 RESID 12 (F): CB 41.740 41.740 40.396 1.344 RESID 12 (F): H 9.791 9.791 9.186 0.605 RESID 13 (P): HA 5.002 5.002 4.666 0.336 RESID 13 (P): CA 62.093 62.093 62.475 -0.382 RESID 13 (P): CB 32.637 32.637 33.681 -1.044 RESID 14 (C): N 117.951 117.951 116.632 1.319 RESID 14 (C): HA 4.897 4.897 4.734 0.163 RESID 14 (C): CA 55.375 55.375 59.536 -4.161 RESID 14 (C): CB 42.581 42.581 29.131 13.450 RESID 14 (C): H 8.630 8.630 8.401 0.229 RESID 15 (G): N 108.668 108.668 105.496 3.172 RESID 15 (G): CA 45.735 45.735 45.435 0.300 RESID 15 (G): H 8.372 8.372 7.706 0.666 RESID 16 (N): N 121.627 121.627 118.446 3.181 RESID 16 (N): HA 4.533 4.533 4.471 0.062 RESID 16 (N): CA 55.543 55.543 55.343 0.200 RESID 16 (N): CB 38.841 38.841 38.179 0.662 RESID 16 (N): H 9.709 9.709 8.356 1.353 RESID 17 (I): N 119.731 119.731 117.266 2.465 RESID 17 (I): HA 4.215 4.215 4.027 0.188 RESID 17 (I): CA 61.465 61.465 61.854 -0.389 RESID 17 (I): CB 37.913 37.913 37.816 0.097 RESID 17 (I): H 8.196 8.196 7.760 0.436 RESID 18 (T): N 117.836 117.836 110.133 7.703 RESID 18 (T): HA 3.985 3.985 3.988 -0.003 RESID 18 (T): CA 64.041 64.041 62.950 1.091 RESID 18 (T): CB 69.529 69.529 67.033 2.496 RESID 18 (T): H 7.969 7.969 7.311 0.658 RESID 19 (K): N 124.340 124.340 121.054 3.286 RESID 19 (K): HA 4.468 4.468 4.068 0.400 RESID 19 (K): CA 56.099 56.099 57.107 -1.008 RESID 19 (K): CB 35.855 35.855 32.713 3.142 RESID 19 (K): H 8.271 8.271 8.064 0.207 RESID 20 (C): N 121.675 121.675 123.405 -1.730 RESID 20 (C): HA 5.203 5.203 4.454 0.749 RESID 20 (C): CA 55.367 55.367 57.969 -2.602 RESID 20 (C): CB 44.418 44.418 25.908 18.510 RESID 20 (C): H 8.543 8.543 8.321 0.222 RESID 21 (I): N 118.395 118.395 120.952 -2.557 RESID 21 (I): HA 4.690 4.690 4.841 -0.151 RESID 21 (I): CA 58.296 58.296 57.413 0.883 RESID 21 (I): CB 39.854 39.854 39.578 0.276 RESID 21 (I): H 9.070 9.070 8.863 0.207 RESID 22 (P): HA 3.311 3.311 3.880 -0.569 RESID 22 (P): CA 63.091 63.091 61.711 1.380 RESID 22 (P): CB 32.303 32.303 31.662 0.641 RESID 23 (Q): N 120.837 120.837 124.742 -3.905 RESID 23 (Q): HA 3.914 3.914 4.199 -0.285 RESID 23 (Q): CA 59.429 59.429 59.809 -0.380 RESID 23 (Q): CB 28.229 28.229 28.421 -0.192 RESID 23 (Q): H 8.285 8.285 8.270 0.015 RESID 24 (F): N 112.558 112.558 117.896 -5.338 RESID 24 (F): HA 4.783 4.783 4.278 0.505 RESID 24 (F): CA 58.205 58.205 60.377 -2.172 RESID 24 (F): CB 37.991 37.991 38.758 -0.767 RESID 24 (F): H 7.218 7.218 8.288 -1.070 RESID 25 (W): N 118.981 118.981 117.516 1.465 RESID 25 (W): HA 5.263 5.263 4.926 0.337 RESID 25 (W): CA 55.831 55.831 55.642 0.189 RESID 25 (W): CB 28.913 28.913 28.378 0.535 RESID 25 (W): H 7.925 7.925 7.953 -0.028 RESID 26 (R): N 126.158 126.158 120.634 5.524 RESID 26 (R): HA 4.415 4.415 4.696 -0.281 RESID 26 (R): CA 56.965 56.965 55.873 1.092 RESID 26 (R): CB 30.716 30.716 31.372 -0.656 RESID 26 (R): H 8.126 8.126 8.029 0.097 RESID 27 (C): N 123.356 123.356 121.097 2.259 RESID 27 (C): HA 4.840 4.840 4.333 0.507 RESID 27 (C): CA 56.090 56.090 59.550 -3.461 RESID 27 (C): CB 36.380 36.380 24.572 11.808 RESID 27 (C): H 8.927 8.927 9.088 -0.161 RESID 28 (D): N 120.779 120.779 121.314 -0.535 RESID 28 (D): HA 4.865 4.865 4.592 0.273 RESID 28 (D): CA 52.819 52.819 54.817 -1.998 RESID 28 (D): CB 42.189 42.189 41.496 0.693 RESID 28 (D): H 9.642 9.642 8.565 1.077 RESID 29 (G): N 111.028 111.028 109.499 1.529 RESID 29 (G): CA 46.113 46.113 44.541 1.572 RESID 29 (G): H 9.361 9.361 8.130 1.231 RESID 30 (Q): N 118.561 118.561 118.887 -0.326 RESID 30 (Q): HA 4.570 4.570 4.603 -0.033 RESID 30 (Q): CA 53.953 53.953 54.237 -0.284 RESID 30 (Q): CB 31.253 31.253 32.361 -1.108 RESID 30 (Q): H 7.513 7.513 8.046 -0.533 RESID 31 (V): N 129.747 129.747 121.957 7.790 RESID 31 (V): HA 3.949 3.949 3.967 -0.018 RESID 31 (V): CA 65.173 65.173 62.798 2.374 RESID 31 (V): CB 31.503 31.503 31.475 0.028 RESID 31 (V): H 9.403 9.403 8.605 0.798 RESID 32 (D): N 130.844 130.844 120.558 10.286 RESID 32 (D): HA 4.859 4.859 4.280 0.579 RESID 32 (D): CA 56.636 56.636 56.330 0.306 RESID 32 (D): CB 45.816 45.816 40.510 5.306 RESID 32 (D): H 10.474 10.474 8.018 2.456 RESID 33 (C): N 118.607 118.607 118.136 0.471 RESID 33 (C): HA 4.984 4.984 4.268 0.716 RESID 33 (C): CA 54.411 54.411 60.098 -5.687 RESID 33 (C): CB 43.130 43.130 27.643 15.487 RESID 33 (C): H 8.231 8.231 7.903 0.328 RESID 34 (D): HA 4.283 4.283 4.413 -0.130 RESID 34 (D): CA 57.651 57.651 56.971 0.680 RESID 34 (D): CB 40.574 40.574 40.850 -0.276 RESID 35 (N): N 114.357 114.357 112.527 1.830 RESID 35 (N): HA 4.796 4.796 4.786 0.010 RESID 35 (N): CA 52.031 52.031 52.566 -0.535 RESID 35 (N): CB 38.525 38.525 38.055 0.470 RESID 35 (N): H 7.842 7.842 7.978 -0.136 RESID 36 (G): N 106.237 106.237 108.640 -2.403 RESID 36 (G): CA 46.895 46.895 46.263 0.632 RESID 36 (G): H 8.269 8.269 7.947 0.322 RESID 37 (S): N 115.105 115.105 114.965 0.140 RESID 37 (S): HA 4.026 4.026 4.362 -0.336 RESID 37 (S): CA 62.619 62.619 60.069 2.550 RESID 37 (S): CB 63.494 63.494 63.280 0.214 RESID 37 (S): H 7.900 7.900 7.796 0.104 RESID 38 (D): N 116.663 116.663 118.232 -1.569 RESID 38 (D): HA 4.437 4.437 4.512 -0.075 RESID 38 (D): CA 56.398 56.398 55.990 0.408 RESID 38 (D): CB 41.045 41.045 39.784 1.261 RESID 38 (D): H 9.737 9.737 8.778 0.959 RESID 39 (E): N 116.396 116.396 118.020 -1.624 RESID 39 (E): HA 4.866 4.866 4.598 0.268 RESID 39 (E): CA 54.774 54.774 54.549 0.225 RESID 39 (E): CB 30.374 30.374 28.083 2.291 RESID 39 (E): H 7.511 7.511 7.602 -0.091 RESID 40 (Q): N 119.983 119.983 119.841 0.142 RESID 40 (Q): HA 4.535 4.535 4.538 -0.003 RESID 40 (Q): CA 55.371 55.371 55.756 -0.385 RESID 40 (Q): CB 30.705 30.705 28.339 2.366 RESID 40 (Q): H 7.084 7.084 7.753 -0.669 RESID 41 (G): N 113.322 113.322 107.387 5.935 RESID 41 (G): CA 47.145 47.145 44.721 2.424 RESID 41 (G): H 8.992 8.992 8.613 0.379 N HA C CA CB H RESID 6 (T): 0.951 -0.160 ----- 0.136 -1.124 0.062 RESID 7 (C): 0.585 0.045 ----- -4.405 11.753 0.290 RESID 8 (S): 3.091 -0.303 ----- 1.208 0.992 0.306 RESID 9 (L): -0.331 -0.059 ----- 1.110 0.956 -0.064 RESID 10 (G): 5.338 ----- ----- 0.914 ----- 0.328 RESID 11 (Y): 2.138 -0.471 ----- 0.419 -1.131 0.659 RESID 12 (F): 3.937 -0.003 ----- 0.361 1.344 0.605 RESID 13 (P): ----- 0.336 ----- -0.382 -1.044 ----- RESID 14 (C): 1.319 0.163 ----- -4.161 13.450 0.229 RESID 15 (G): 3.172 ----- ----- 0.300 ----- 0.666 RESID 16 (N): 3.181 0.062 ----- 0.200 0.662 1.353 RESID 17 (I): 2.465 0.188 ----- -0.389 0.097 0.436 RESID 18 (T): 7.703 -0.003 ----- 1.091 2.496 0.658 RESID 19 (K): 3.286 0.400 ----- -1.008 3.142 0.207 RESID 20 (C): -1.730 0.749 ----- -2.602 18.510 0.222 RESID 21 (I): -2.557 -0.151 ----- 0.883 0.276 0.207 RESID 22 (P): ----- -0.569 ----- 1.380 0.641 ----- RESID 23 (Q): -3.905 -0.285 ----- -0.380 -0.192 0.015 RESID 24 (F): -5.338 0.505 ----- -2.172 -0.767 -1.070 RESID 25 (W): 1.465 0.337 ----- 0.189 0.535 -0.028 RESID 26 (R): 5.524 -0.281 ----- 1.092 -0.656 0.097 RESID 27 (C): 2.259 0.507 ----- -3.461 11.808 -0.161 RESID 28 (D): -0.535 0.273 ----- -1.998 0.693 1.077 RESID 29 (G): 1.529 ----- ----- 1.572 ----- 1.231 RESID 30 (Q): -0.326 -0.033 ----- -0.284 -1.108 -0.533 RESID 31 (V): 7.790 -0.018 ----- 2.374 0.028 0.798 RESID 32 (D): 10.286 0.579 ----- 0.306 5.306 2.456 RESID 33 (C): 0.471 0.716 ----- -5.687 15.487 0.328 RESID 34 (D): ----- -0.130 ----- 0.680 -0.276 ----- RESID 35 (N): 1.830 0.010 ----- -0.535 0.470 -0.136 RESID 36 (G): -2.403 ----- ----- 0.632 ----- 0.322 RESID 37 (S): 0.140 -0.336 ----- 2.550 0.214 0.104 RESID 38 (D): -1.569 -0.075 ----- 0.408 1.261 0.959 RESID 39 (E): -1.624 0.268 ----- 0.225 2.291 -0.091 RESID 40 (Q): 0.142 -0.003 ----- -0.385 2.366 -0.669 RESID 41 (G): 5.935 ----- ----- 2.424 ----- 0.379 DATA CS_STAT_INFO N RMS: 3.809 ppm Count: 34 Average Difference: -1.744 +/- 3.437 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 42 Average Difference: -0.071 +/- 0.331 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: 1.874 ppm Count: 37 Average Difference: 0.222 +/- 1.886 ppm DATA CS_STAT_INFO CB RMS: 5.902 ppm Count: 32 Average Difference: -2.837 +/- 5.258 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 34 Average Difference: -0.331 +/- 0.628 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 114.913 7.157 RESID 5 (V): HA 4.199 4.199 3.804 0.395 RESID 5 (V): CA 62.696 62.696 62.960 -0.264 RESID 5 (V): CB 33.858 33.858 32.170 1.688 RESID 5 (V): H 8.246 8.246 7.960 0.286 RESID 6 (T): N 119.169 119.169 113.316 5.853 RESID 6 (T): HA 4.376 4.376 4.659 -0.283 RESID 6 (T): CA 61.781 61.781 60.790 0.991 RESID 6 (T): CB 70.908 70.908 70.957 -0.049 RESID 6 (T): H 8.243 8.243 8.206 0.037 RESID 7 (C): N 121.405 121.405 119.412 1.993 RESID 7 (C): HA 4.824 4.824 4.779 0.045 RESID 7 (C): CA 53.218 53.218 57.445 -4.227 RESID 7 (C): CB 41.125 41.125 29.731 11.394 RESID 7 (C): H 8.656 8.656 8.392 0.264 RESID 8 (S): N 118.316 118.316 115.592 2.724 RESID 8 (S): HA 4.349 4.349 4.732 -0.383 RESID 8 (S): CA 58.967 58.967 57.638 1.329 RESID 8 (S): CB 64.571 64.571 63.810 0.761 RESID 8 (S): H 8.574 8.574 8.383 0.191 RESID 9 (L): N 121.658 121.658 122.377 -0.719 RESID 9 (L): HA 4.230 4.230 4.237 -0.007 RESID 9 (L): CA 57.704 57.704 56.870 0.834 RESID 9 (L): CB 42.300 42.300 41.235 1.065 RESID 9 (L): H 8.260 8.260 8.459 -0.199 RESID 10 (G): N 112.236 112.236 106.627 5.609 RESID 10 (G): CA 45.669 45.669 44.708 0.961 RESID 10 (G): H 9.031 9.031 8.669 0.362 RESID 11 (Y): N 121.166 121.166 119.179 1.987 RESID 11 (Y): HA 5.066 5.066 5.370 -0.304 RESID 11 (Y): CA 57.285 57.285 57.277 0.008 RESID 11 (Y): CB 41.830 41.830 42.828 -0.998 RESID 11 (Y): H 8.335 8.335 7.667 0.668 RESID 12 (F): N 121.724 121.724 118.917 2.807 RESID 12 (F): HA 5.183 5.183 5.186 -0.003 RESID 12 (F): CA 54.843 54.843 54.359 0.484 RESID 12 (F): CB 41.740 41.740 40.653 1.087 RESID 12 (F): H 9.791 9.791 9.391 0.400 RESID 13 (P): HA 5.002 5.002 4.617 0.385 RESID 13 (P): CA 62.093 62.093 62.380 -0.287 RESID 13 (P): CB 32.637 32.637 33.633 -0.996 RESID 14 (C): N 117.951 117.951 117.746 0.205 RESID 14 (C): HA 4.897 4.897 4.671 0.226 RESID 14 (C): CA 55.375 55.375 60.194 -4.819 RESID 14 (C): CB 42.581 42.581 28.021 14.560 RESID 14 (C): H 8.630 8.630 8.216 0.414 RESID 15 (G): N 108.668 108.668 106.804 1.864 RESID 15 (G): CA 45.735 45.735 44.925 0.810 RESID 15 (G): H 8.372 8.372 7.857 0.515 RESID 16 (N): N 121.627 121.627 119.070 2.557 RESID 16 (N): HA 4.533 4.533 4.441 0.092 RESID 16 (N): CA 55.543 55.543 55.540 0.003 RESID 16 (N): CB 38.841 38.841 37.964 0.877 RESID 16 (N): H 9.709 9.709 8.548 1.161 RESID 17 (I): N 119.731 119.731 119.541 0.190 RESID 17 (I): HA 4.215 4.215 3.963 0.252 RESID 17 (I): CA 61.465 61.465 63.198 -1.733 RESID 17 (I): CB 37.913 37.913 37.839 0.074 RESID 17 (I): H 8.196 8.196 7.950 0.246 RESID 18 (T): N 117.836 117.836 109.572 8.264 RESID 18 (T): HA 3.985 3.985 4.078 -0.093 RESID 18 (T): CA 64.041 64.041 63.003 1.038 RESID 18 (T): CB 69.529 69.529 67.329 2.200 RESID 18 (T): H 7.969 7.969 7.700 0.269 RESID 19 (K): N 124.340 124.340 121.844 2.496 RESID 19 (K): HA 4.468 4.468 4.011 0.457 RESID 19 (K): CA 56.099 56.099 56.992 -0.893 RESID 19 (K): CB 35.855 35.855 32.486 3.369 RESID 19 (K): H 8.271 8.271 7.797 0.474 RESID 20 (C): N 121.675 121.675 123.854 -2.179 RESID 20 (C): HA 5.203 5.203 4.418 0.785 RESID 20 (C): CA 55.367 55.367 58.111 -2.744 RESID 20 (C): CB 44.418 44.418 26.177 18.241 RESID 20 (C): H 8.543 8.543 8.343 0.200 RESID 21 (I): N 118.395 118.395 120.269 -1.874 RESID 21 (I): HA 4.690 4.690 4.834 -0.144 RESID 21 (I): CA 58.296 58.296 57.454 0.842 RESID 21 (I): CB 39.854 39.854 39.871 -0.017 RESID 21 (I): H 9.070 9.070 8.869 0.201 RESID 22 (P): HA 3.311 3.311 4.242 -0.931 RESID 22 (P): CA 63.091 63.091 61.773 1.318 RESID 22 (P): CB 32.303 32.303 31.760 0.543 RESID 23 (Q): N 120.837 120.837 124.665 -3.828 RESID 23 (Q): HA 3.914 3.914 4.186 -0.272 RESID 23 (Q): CA 59.429 59.429 59.664 -0.235 RESID 23 (Q): CB 28.229 28.229 28.322 -0.093 RESID 23 (Q): H 8.285 8.285 8.145 0.140 RESID 24 (F): N 112.558 112.558 117.981 -5.423 RESID 24 (F): HA 4.783 4.783 4.268 0.515 RESID 24 (F): CA 58.205 58.205 60.487 -2.282 RESID 24 (F): CB 37.991 37.991 39.025 -1.034 RESID 24 (F): H 7.218 7.218 8.265 -1.047 RESID 25 (W): N 118.981 118.981 116.622 2.359 RESID 25 (W): HA 5.263 5.263 4.962 0.301 RESID 25 (W): CA 55.831 55.831 55.231 0.600 RESID 25 (W): CB 28.913 28.913 28.732 0.181 RESID 25 (W): H 7.925 7.925 7.843 0.082 RESID 26 (R): N 126.158 126.158 120.501 5.657 RESID 26 (R): HA 4.415 4.415 4.651 -0.236 RESID 26 (R): CA 56.965 56.965 55.543 1.422 RESID 26 (R): CB 30.716 30.716 32.212 -1.496 RESID 26 (R): H 8.126 8.126 7.963 0.163 RESID 27 (C): N 123.356 123.356 124.080 -0.724 RESID 27 (C): HA 4.840 4.840 4.284 0.556 RESID 27 (C): CA 56.090 56.090 59.956 -3.866 RESID 27 (C): CB 36.380 36.380 25.447 10.933 RESID 27 (C): H 8.927 8.927 9.157 -0.230 RESID 28 (D): N 120.779 120.779 121.211 -0.432 RESID 28 (D): HA 4.865 4.865 4.643 0.222 RESID 28 (D): CA 52.819 52.819 54.621 -1.802 RESID 28 (D): CB 42.189 42.189 41.306 0.883 RESID 28 (D): H 9.642 9.642 8.548 1.094 RESID 29 (G): N 111.028 111.028 109.691 1.337 RESID 29 (G): CA 46.113 46.113 44.526 1.587 RESID 29 (G): H 9.361 9.361 8.154 1.207 RESID 30 (Q): N 118.561 118.561 118.899 -0.338 RESID 30 (Q): HA 4.570 4.570 4.568 0.002 RESID 30 (Q): CA 53.953 53.953 54.525 -0.572 RESID 30 (Q): CB 31.253 31.253 32.281 -1.028 RESID 30 (Q): H 7.513 7.513 8.193 -0.680 RESID 31 (V): N 129.747 129.747 121.765 7.982 RESID 31 (V): HA 3.949 3.949 3.982 -0.033 RESID 31 (V): CA 65.173 65.173 62.441 2.732 RESID 31 (V): CB 31.503 31.503 31.262 0.241 RESID 31 (V): H 9.403 9.403 8.600 0.803 RESID 32 (D): N 130.844 130.844 120.436 10.408 RESID 32 (D): HA 4.859 4.859 4.265 0.594 RESID 32 (D): CA 56.636 56.636 56.359 0.277 RESID 32 (D): CB 45.816 45.816 40.541 5.275 RESID 32 (D): H 10.474 10.474 7.938 2.536 RESID 33 (C): N 118.607 118.607 116.308 2.299 RESID 33 (C): HA 4.984 4.984 4.252 0.732 RESID 33 (C): CA 54.411 54.411 60.638 -6.227 RESID 33 (C): CB 43.130 43.130 27.819 15.312 RESID 33 (C): H 8.231 8.231 8.224 0.007 RESID 34 (D): HA 4.283 4.283 4.694 -0.411 RESID 34 (D): CA 57.651 57.651 55.870 1.781 RESID 34 (D): CB 40.574 40.574 41.070 -0.496 RESID 35 (N): N 114.357 114.357 115.333 -0.976 RESID 35 (N): HA 4.796 4.796 4.779 0.017 RESID 35 (N): CA 52.031 52.031 52.761 -0.730 RESID 35 (N): CB 38.525 38.525 38.511 0.014 RESID 35 (N): H 7.842 7.842 8.016 -0.174 RESID 36 (G): N 106.237 106.237 108.397 -2.160 RESID 36 (G): CA 46.895 46.895 45.782 1.113 RESID 36 (G): H 8.269 8.269 8.466 -0.197 RESID 37 (S): N 115.105 115.105 114.255 0.850 RESID 37 (S): HA 4.026 4.026 4.589 -0.563 RESID 37 (S): CA 62.619 62.619 60.141 2.478 RESID 37 (S): CB 63.494 63.494 63.398 0.096 RESID 37 (S): H 7.900 7.900 7.886 0.014 RESID 38 (D): N 116.663 116.663 117.692 -1.029 RESID 38 (D): HA 4.437 4.437 4.645 -0.208 RESID 38 (D): CA 56.398 56.398 55.370 1.028 RESID 38 (D): CB 41.045 41.045 40.307 0.738 RESID 38 (D): H 9.737 9.737 8.693 1.044 RESID 39 (E): N 116.396 116.396 118.344 -1.948 RESID 39 (E): HA 4.866 4.866 4.636 0.230 RESID 39 (E): CA 54.774 54.774 55.302 -0.528 RESID 39 (E): CB 30.374 30.374 28.251 2.123 RESID 39 (E): H 7.511 7.511 7.807 -0.296 RESID 40 (Q): N 119.983 119.983 117.401 2.582 RESID 40 (Q): HA 4.535 4.535 4.516 0.019 RESID 40 (Q): CA 55.371 55.371 56.348 -0.977 RESID 40 (Q): CB 30.705 30.705 29.471 1.234 RESID 40 (Q): H 7.084 7.084 8.028 -0.944 RESID 41 (G): N 113.322 113.322 107.708 5.614 RESID 41 (G): CA 47.145 47.145 45.123 2.022 RESID 41 (G): H 8.992 8.992 8.579 0.413 N HA C CA CB H RESID 6 (T): 5.853 -0.283 ----- 0.991 -0.049 0.037 RESID 7 (C): 1.993 0.045 ----- -4.227 11.394 0.264 RESID 8 (S): 2.724 -0.383 ----- 1.329 0.761 0.191 RESID 9 (L): -0.719 -0.007 ----- 0.834 1.065 -0.199 RESID 10 (G): 5.609 ----- ----- 0.961 ----- 0.362 RESID 11 (Y): 1.987 -0.304 ----- 0.008 -0.998 0.668 RESID 12 (F): 2.807 -0.003 ----- 0.484 1.087 0.400 RESID 13 (P): ----- 0.385 ----- -0.287 -0.996 ----- RESID 14 (C): 0.205 0.226 ----- -4.819 14.560 0.414 RESID 15 (G): 1.864 ----- ----- 0.810 ----- 0.515 RESID 16 (N): 2.557 0.092 ----- 0.003 0.877 1.161 RESID 17 (I): 0.190 0.252 ----- -1.733 0.074 0.246 RESID 18 (T): 8.264 -0.093 ----- 1.038 2.200 0.269 RESID 19 (K): 2.496 0.457 ----- -0.893 3.369 0.474 RESID 20 (C): -2.179 0.785 ----- -2.744 18.241 0.200 RESID 21 (I): -1.874 -0.144 ----- 0.842 -0.017 0.201 RESID 22 (P): ----- -0.931 ----- 1.318 0.543 ----- RESID 23 (Q): -3.828 -0.272 ----- -0.235 -0.093 0.140 RESID 24 (F): -5.423 0.515 ----- -2.282 -1.034 -1.047 RESID 25 (W): 2.359 0.301 ----- 0.600 0.181 0.082 RESID 26 (R): 5.657 -0.236 ----- 1.422 -1.496 0.163 RESID 27 (C): -0.724 0.556 ----- -3.866 10.933 -0.230 RESID 28 (D): -0.432 0.222 ----- -1.802 0.883 1.094 RESID 29 (G): 1.337 ----- ----- 1.587 ----- 1.207 RESID 30 (Q): -0.338 0.002 ----- -0.572 -1.028 -0.680 RESID 31 (V): 7.982 -0.033 ----- 2.732 0.241 0.803 RESID 32 (D): 10.408 0.594 ----- 0.277 5.275 2.536 RESID 33 (C): 2.299 0.732 ----- -6.227 15.312 0.007 RESID 34 (D): ----- -0.411 ----- 1.781 -0.496 ----- RESID 35 (N): -0.976 0.017 ----- -0.730 0.014 -0.174 RESID 36 (G): -2.160 ----- ----- 1.113 ----- -0.197 RESID 37 (S): 0.850 -0.563 ----- 2.478 0.096 0.014 RESID 38 (D): -1.029 -0.208 ----- 1.028 0.738 1.044 RESID 39 (E): -1.948 0.230 ----- -0.528 2.123 -0.296 RESID 40 (Q): 2.582 0.019 ----- -0.977 1.234 -0.944 RESID 41 (G): 5.614 ----- ----- 2.022 ----- 0.413 DATA CS_STAT_INFO N RMS: 4.002 ppm Count: 34 Average Difference: -1.799 +/- 3.628 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 42 Average Difference: -0.039 +/- 0.372 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: 2.039 ppm Count: 37 Average Difference: 0.231 +/- 2.054 ppm DATA CS_STAT_INFO CB RMS: 5.845 ppm Count: 32 Average Difference: -2.709 +/- 5.263 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 34 Average Difference: -0.277 +/- 0.658 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 123.312 -1.242 RESID 5 (V): HA 4.199 4.199 4.098 0.101 RESID 5 (V): CA 62.696 62.696 62.804 -0.108 RESID 5 (V): CB 33.858 33.858 31.936 1.922 RESID 5 (V): H 8.246 8.246 8.565 -0.319 RESID 6 (T): N 119.169 119.169 119.054 0.115 RESID 6 (T): HA 4.376 4.376 4.447 -0.071 RESID 6 (T): CA 61.781 61.781 61.901 -0.120 RESID 6 (T): CB 70.908 70.908 70.485 0.423 RESID 6 (T): H 8.243 8.243 8.602 -0.359 RESID 7 (C): N 121.405 121.405 120.987 0.418 RESID 7 (C): HA 4.824 4.824 4.825 -0.001 RESID 7 (C): CA 53.218 53.218 57.608 -4.390 RESID 7 (C): CB 41.125 41.125 29.664 11.461 RESID 7 (C): H 8.656 8.656 8.425 0.231 RESID 8 (S): N 118.316 118.316 115.367 2.949 RESID 8 (S): HA 4.349 4.349 4.693 -0.344 RESID 8 (S): CA 58.967 58.967 57.680 1.287 RESID 8 (S): CB 64.571 64.571 63.736 0.835 RESID 8 (S): H 8.574 8.574 8.288 0.286 RESID 9 (L): N 121.658 121.658 122.152 -0.494 RESID 9 (L): HA 4.230 4.230 4.271 -0.041 RESID 9 (L): CA 57.704 57.704 56.593 1.111 RESID 9 (L): CB 42.300 42.300 41.331 0.969 RESID 9 (L): H 8.260 8.260 8.393 -0.133 RESID 10 (G): N 112.236 112.236 106.742 5.494 RESID 10 (G): CA 45.669 45.669 44.715 0.954 RESID 10 (G): H 9.031 9.031 8.674 0.357 RESID 11 (Y): N 121.166 121.166 119.143 2.023 RESID 11 (Y): HA 5.066 5.066 5.390 -0.324 RESID 11 (Y): CA 57.285 57.285 57.104 0.181 RESID 11 (Y): CB 41.830 41.830 42.814 -0.984 RESID 11 (Y): H 8.335 8.335 7.676 0.659 RESID 12 (F): N 121.724 121.724 118.874 2.850 RESID 12 (F): HA 5.183 5.183 5.191 -0.008 RESID 12 (F): CA 54.843 54.843 54.443 0.400 RESID 12 (F): CB 41.740 41.740 40.550 1.190 RESID 12 (F): H 9.791 9.791 9.319 0.471 RESID 13 (P): HA 5.002 5.002 4.758 0.244 RESID 13 (P): CA 62.093 62.093 62.806 -0.713 RESID 13 (P): CB 32.637 32.637 33.273 -0.636 RESID 14 (C): N 117.951 117.951 116.411 1.540 RESID 14 (C): HA 4.897 4.897 4.781 0.116 RESID 14 (C): CA 55.375 55.375 60.311 -4.936 RESID 14 (C): CB 42.581 42.581 29.029 13.552 RESID 14 (C): H 8.630 8.630 8.353 0.277 RESID 15 (G): N 108.668 108.668 106.797 1.871 RESID 15 (G): CA 45.735 45.735 45.471 0.264 RESID 15 (G): H 8.372 8.372 7.985 0.387 RESID 16 (N): N 121.627 121.627 119.746 1.881 RESID 16 (N): HA 4.533 4.533 4.588 -0.055 RESID 16 (N): CA 55.543 55.543 54.998 0.545 RESID 16 (N): CB 38.841 38.841 38.340 0.501 RESID 16 (N): H 9.709 9.709 8.317 1.392 RESID 17 (I): N 119.731 119.731 118.911 0.820 RESID 17 (I): HA 4.215 4.215 4.001 0.214 RESID 17 (I): CA 61.465 61.465 62.463 -0.998 RESID 17 (I): CB 37.913 37.913 37.890 0.023 RESID 17 (I): H 8.196 8.196 7.915 0.281 RESID 18 (T): N 117.836 117.836 109.425 8.411 RESID 18 (T): HA 3.985 3.985 4.067 -0.082 RESID 18 (T): CA 64.041 64.041 62.973 1.068 RESID 18 (T): CB 69.529 69.529 66.874 2.655 RESID 18 (T): H 7.969 7.969 7.727 0.242 RESID 19 (K): N 124.340 124.340 120.868 3.472 RESID 19 (K): HA 4.468 4.468 4.028 0.440 RESID 19 (K): CA 56.099 56.099 57.125 -1.026 RESID 19 (K): CB 35.855 35.855 32.347 3.508 RESID 19 (K): H 8.271 8.271 7.841 0.430 RESID 20 (C): N 121.675 121.675 123.960 -2.285 RESID 20 (C): HA 5.203 5.203 4.361 0.842 RESID 20 (C): CA 55.367 55.367 58.221 -2.854 RESID 20 (C): CB 44.418 44.418 25.906 18.512 RESID 20 (C): H 8.543 8.543 8.368 0.175 RESID 21 (I): N 118.395 118.395 120.757 -2.362 RESID 21 (I): HA 4.690 4.690 4.840 -0.150 RESID 21 (I): CA 58.296 58.296 57.446 0.850 RESID 21 (I): CB 39.854 39.854 39.723 0.131 RESID 21 (I): H 9.070 9.070 8.843 0.227 RESID 22 (P): HA 3.311 3.311 4.189 -0.878 RESID 22 (P): CA 63.091 63.091 61.780 1.311 RESID 22 (P): CB 32.303 32.303 31.806 0.497 RESID 23 (Q): N 120.837 120.837 124.672 -3.835 RESID 23 (Q): HA 3.914 3.914 4.188 -0.274 RESID 23 (Q): CA 59.429 59.429 59.744 -0.315 RESID 23 (Q): CB 28.229 28.229 28.340 -0.111 RESID 23 (Q): H 8.285 8.285 8.124 0.161 RESID 24 (F): N 112.558 112.558 118.108 -5.550 RESID 24 (F): HA 4.783 4.783 4.255 0.528 RESID 24 (F): CA 58.205 58.205 60.443 -2.238 RESID 24 (F): CB 37.991 37.991 39.071 -1.080 RESID 24 (F): H 7.218 7.218 8.243 -1.025 RESID 25 (W): N 118.981 118.981 117.597 1.384 RESID 25 (W): HA 5.263 5.263 5.211 0.052 RESID 25 (W): CA 55.831 55.831 55.448 0.383 RESID 25 (W): CB 28.913 28.913 28.216 0.697 RESID 25 (W): H 7.925 7.925 7.789 0.136 RESID 26 (R): N 126.158 126.158 121.083 5.075 RESID 26 (R): HA 4.415 4.415 4.680 -0.265 RESID 26 (R): CA 56.965 56.965 55.966 0.999 RESID 26 (R): CB 30.716 30.716 30.837 -0.121 RESID 26 (R): H 8.126 8.126 8.085 0.041 RESID 27 (C): N 123.356 123.356 121.720 1.636 RESID 27 (C): HA 4.840 4.840 4.471 0.369 RESID 27 (C): CA 56.090 56.090 59.416 -3.326 RESID 27 (C): CB 36.380 36.380 24.658 11.722 RESID 27 (C): H 8.927 8.927 9.025 -0.098 RESID 28 (D): N 120.779 120.779 120.506 0.273 RESID 28 (D): HA 4.865 4.865 4.652 0.213 RESID 28 (D): CA 52.819 52.819 54.386 -1.567 RESID 28 (D): CB 42.189 42.189 41.299 0.890 RESID 28 (D): H 9.642 9.642 8.528 1.114 RESID 29 (G): N 111.028 111.028 108.237 2.791 RESID 29 (G): CA 46.113 46.113 44.475 1.638 RESID 29 (G): H 9.361 9.361 7.983 1.378 RESID 30 (Q): N 118.561 118.561 119.230 -0.669 RESID 30 (Q): HA 4.570 4.570 4.602 -0.032 RESID 30 (Q): CA 53.953 53.953 54.491 -0.538 RESID 30 (Q): CB 31.253 31.253 32.062 -0.809 RESID 30 (Q): H 7.513 7.513 8.229 -0.716 RESID 31 (V): N 129.747 129.747 121.862 7.885 RESID 31 (V): HA 3.949 3.949 4.010 -0.061 RESID 31 (V): CA 65.173 65.173 62.070 3.103 RESID 31 (V): CB 31.503 31.503 31.092 0.411 RESID 31 (V): H 9.403 9.403 8.609 0.794 RESID 32 (D): N 130.844 130.844 120.369 10.475 RESID 32 (D): HA 4.859 4.859 4.283 0.576 RESID 32 (D): CA 56.636 56.636 56.409 0.227 RESID 32 (D): CB 45.816 45.816 40.598 5.218 RESID 32 (D): H 10.474 10.474 7.975 2.499 RESID 33 (C): N 118.607 118.607 116.592 2.015 RESID 33 (C): HA 4.984 4.984 4.260 0.724 RESID 33 (C): CA 54.411 54.411 60.477 -6.066 RESID 33 (C): CB 43.130 43.130 27.801 15.329 RESID 33 (C): H 8.231 8.231 8.474 -0.243 RESID 34 (D): HA 4.283 4.283 4.687 -0.404 RESID 34 (D): CA 57.651 57.651 56.057 1.593 RESID 34 (D): CB 40.574 40.574 41.290 -0.716 RESID 35 (N): N 114.357 114.357 115.586 -1.229 RESID 35 (N): HA 4.796 4.796 4.828 -0.032 RESID 35 (N): CA 52.031 52.031 53.300 -1.269 RESID 35 (N): CB 38.525 38.525 38.682 -0.157 RESID 35 (N): H 7.842 7.842 8.297 -0.455 RESID 36 (G): N 106.237 106.237 108.453 -2.216 RESID 36 (G): CA 46.895 46.895 45.184 1.712 RESID 36 (G): H 8.269 8.269 8.203 0.066 RESID 37 (S): N 115.105 115.105 115.785 -0.680 RESID 37 (S): HA 4.026 4.026 4.367 -0.341 RESID 37 (S): CA 62.619 62.619 60.301 2.318 RESID 37 (S): CB 63.494 63.494 63.162 0.332 RESID 37 (S): H 7.900 7.900 7.881 0.019 RESID 38 (D): N 116.663 116.663 118.392 -1.729 RESID 38 (D): HA 4.437 4.437 4.650 -0.213 RESID 38 (D): CA 56.398 56.398 55.529 0.869 RESID 38 (D): CB 41.045 41.045 40.051 0.994 RESID 38 (D): H 9.737 9.737 8.714 1.023 RESID 39 (E): N 116.396 116.396 118.175 -1.779 RESID 39 (E): HA 4.866 4.866 4.760 0.106 RESID 39 (E): CA 54.774 54.774 54.208 0.566 RESID 39 (E): CB 30.374 30.374 28.277 2.097 RESID 39 (E): H 7.511 7.511 7.735 -0.224 RESID 40 (Q): N 119.983 119.983 118.689 1.294 RESID 40 (Q): HA 4.535 4.535 4.408 0.127 RESID 40 (Q): CA 55.371 55.371 55.346 0.025 RESID 40 (Q): CB 30.705 30.705 26.563 4.142 RESID 40 (Q): H 7.084 7.084 7.969 -0.885 RESID 41 (G): N 113.322 113.322 107.421 5.901 RESID 41 (G): CA 47.145 47.145 44.903 2.242 RESID 41 (G): H 8.992 8.992 8.117 0.875 N HA C CA CB H RESID 6 (T): 0.115 -0.071 ----- -0.120 0.423 -0.359 RESID 7 (C): 0.418 -0.001 ----- -4.390 11.461 0.231 RESID 8 (S): 2.949 -0.344 ----- 1.287 0.835 0.286 RESID 9 (L): -0.494 -0.041 ----- 1.111 0.969 -0.133 RESID 10 (G): 5.494 ----- ----- 0.954 ----- 0.357 RESID 11 (Y): 2.023 -0.324 ----- 0.181 -0.984 0.659 RESID 12 (F): 2.850 -0.008 ----- 0.400 1.190 0.471 RESID 13 (P): ----- 0.244 ----- -0.713 -0.636 ----- RESID 14 (C): 1.540 0.116 ----- -4.936 13.552 0.277 RESID 15 (G): 1.871 ----- ----- 0.264 ----- 0.387 RESID 16 (N): 1.881 -0.055 ----- 0.545 0.501 1.392 RESID 17 (I): 0.820 0.214 ----- -0.998 0.023 0.281 RESID 18 (T): 8.411 -0.082 ----- 1.068 2.655 0.242 RESID 19 (K): 3.472 0.440 ----- -1.026 3.508 0.430 RESID 20 (C): -2.285 0.842 ----- -2.854 18.512 0.175 RESID 21 (I): -2.362 -0.150 ----- 0.850 0.131 0.227 RESID 22 (P): ----- -0.878 ----- 1.311 0.497 ----- RESID 23 (Q): -3.835 -0.274 ----- -0.315 -0.111 0.161 RESID 24 (F): -5.550 0.528 ----- -2.238 -1.080 -1.025 RESID 25 (W): 1.384 0.052 ----- 0.383 0.697 0.136 RESID 26 (R): 5.075 -0.265 ----- 0.999 -0.121 0.041 RESID 27 (C): 1.636 0.369 ----- -3.326 11.722 -0.098 RESID 28 (D): 0.273 0.213 ----- -1.567 0.890 1.114 RESID 29 (G): 2.791 ----- ----- 1.638 ----- 1.378 RESID 30 (Q): -0.669 -0.032 ----- -0.538 -0.809 -0.716 RESID 31 (V): 7.885 -0.061 ----- 3.103 0.411 0.794 RESID 32 (D): 10.475 0.576 ----- 0.227 5.218 2.499 RESID 33 (C): 2.015 0.724 ----- -6.066 15.329 -0.243 RESID 34 (D): ----- -0.404 ----- 1.593 -0.716 ----- RESID 35 (N): -1.229 -0.032 ----- -1.269 -0.157 -0.455 RESID 36 (G): -2.216 ----- ----- 1.712 ----- 0.066 RESID 37 (S): -0.680 -0.341 ----- 2.318 0.332 0.019 RESID 38 (D): -1.729 -0.213 ----- 0.869 0.994 1.023 RESID 39 (E): -1.779 0.106 ----- 0.566 2.097 -0.224 RESID 40 (Q): 1.294 0.127 ----- 0.025 4.142 -0.885 RESID 41 (G): 5.901 ----- ----- 2.242 ----- 0.875 DATA CS_STAT_INFO N RMS: 3.704 ppm Count: 34 Average Difference: -1.368 +/- 3.494 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 42 Average Difference: -0.047 +/- 0.351 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: 2.014 ppm Count: 37 Average Difference: 0.184 +/- 2.033 ppm DATA CS_STAT_INFO CB RMS: 5.895 ppm Count: 32 Average Difference: -2.919 +/- 5.204 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 34 Average Difference: -0.267 +/- 0.693 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 126.413 -4.343 RESID 5 (V): HA 4.199 4.199 4.042 0.157 RESID 5 (V): CA 62.696 62.696 63.532 -0.836 RESID 5 (V): CB 33.858 33.858 32.268 1.590 RESID 5 (V): H 8.246 8.246 8.190 0.056 RESID 6 (T): N 119.169 119.169 118.870 0.299 RESID 6 (T): HA 4.376 4.376 4.574 -0.198 RESID 6 (T): CA 61.781 61.781 60.638 1.143 RESID 6 (T): CB 70.908 70.908 71.808 -0.900 RESID 6 (T): H 8.243 8.243 8.338 -0.095 RESID 7 (C): N 121.405 121.405 119.456 1.949 RESID 7 (C): HA 4.824 4.824 4.859 -0.035 RESID 7 (C): CA 53.218 53.218 56.590 -3.372 RESID 7 (C): CB 41.125 41.125 30.161 10.964 RESID 7 (C): H 8.656 8.656 8.288 0.368 RESID 8 (S): N 118.316 118.316 115.934 2.382 RESID 8 (S): HA 4.349 4.349 4.658 -0.309 RESID 8 (S): CA 58.967 58.967 57.678 1.289 RESID 8 (S): CB 64.571 64.571 63.729 0.842 RESID 8 (S): H 8.574 8.574 8.197 0.377 RESID 9 (L): N 121.658 121.658 121.727 -0.069 RESID 9 (L): HA 4.230 4.230 4.230 -0.000 RESID 9 (L): CA 57.704 57.704 56.689 1.015 RESID 9 (L): CB 42.300 42.300 41.205 1.095 RESID 9 (L): H 8.260 8.260 8.410 -0.150 RESID 10 (G): N 112.236 112.236 106.120 6.116 RESID 10 (G): CA 45.669 45.669 44.811 0.858 RESID 10 (G): H 9.031 9.031 8.670 0.361 RESID 11 (Y): N 121.166 121.166 119.102 2.064 RESID 11 (Y): HA 5.066 5.066 5.406 -0.340 RESID 11 (Y): CA 57.285 57.285 57.092 0.193 RESID 11 (Y): CB 41.830 41.830 43.109 -1.279 RESID 11 (Y): H 8.335 8.335 7.670 0.665 RESID 12 (F): N 121.724 121.724 115.886 5.838 RESID 12 (F): HA 5.183 5.183 5.173 0.010 RESID 12 (F): CA 54.843 54.843 54.563 0.280 RESID 12 (F): CB 41.740 41.740 40.879 0.861 RESID 12 (F): H 9.791 9.791 9.005 0.786 RESID 13 (P): HA 5.002 5.002 4.679 0.323 RESID 13 (P): CA 62.093 62.093 62.507 -0.414 RESID 13 (P): CB 32.637 32.637 33.481 -0.844 RESID 14 (C): N 117.951 117.951 117.956 -0.005 RESID 14 (C): HA 4.897 4.897 4.744 0.153 RESID 14 (C): CA 55.375 55.375 60.180 -4.805 RESID 14 (C): CB 42.581 42.581 28.058 14.523 RESID 14 (C): H 8.630 8.630 8.422 0.208 RESID 15 (G): N 108.668 108.668 106.953 1.715 RESID 15 (G): CA 45.735 45.735 45.164 0.571 RESID 15 (G): H 8.372 8.372 7.889 0.483 RESID 16 (N): N 121.627 121.627 119.826 1.801 RESID 16 (N): HA 4.533 4.533 4.556 -0.023 RESID 16 (N): CA 55.543 55.543 55.433 0.110 RESID 16 (N): CB 38.841 38.841 38.120 0.721 RESID 16 (N): H 9.709 9.709 8.409 1.300 RESID 17 (I): N 119.731 119.731 117.878 1.853 RESID 17 (I): HA 4.215 4.215 3.999 0.216 RESID 17 (I): CA 61.465 61.465 61.982 -0.517 RESID 17 (I): CB 37.913 37.913 36.838 1.075 RESID 17 (I): H 8.196 8.196 7.907 0.289 RESID 18 (T): N 117.836 117.836 109.959 7.877 RESID 18 (T): HA 3.985 3.985 3.994 -0.009 RESID 18 (T): CA 64.041 64.041 63.301 0.740 RESID 18 (T): CB 69.529 69.529 67.178 2.351 RESID 18 (T): H 7.969 7.969 7.677 0.292 RESID 19 (K): N 124.340 124.340 121.711 2.629 RESID 19 (K): HA 4.468 4.468 4.061 0.407 RESID 19 (K): CA 56.099 56.099 56.646 -0.547 RESID 19 (K): CB 35.855 35.855 32.418 3.437 RESID 19 (K): H 8.271 8.271 7.754 0.517 RESID 20 (C): N 121.675 121.675 124.580 -2.905 RESID 20 (C): HA 5.203 5.203 4.626 0.577 RESID 20 (C): CA 55.367 55.367 57.916 -2.549 RESID 20 (C): CB 44.418 44.418 26.493 17.925 RESID 20 (C): H 8.543 8.543 8.469 0.074 RESID 21 (I): N 118.395 118.395 119.535 -1.140 RESID 21 (I): HA 4.690 4.690 4.852 -0.162 RESID 21 (I): CA 58.296 58.296 57.406 0.890 RESID 21 (I): CB 39.854 39.854 39.882 -0.028 RESID 21 (I): H 9.070 9.070 8.760 0.310 RESID 22 (P): HA 3.311 3.311 3.971 -0.660 RESID 22 (P): CA 63.091 63.091 61.492 1.599 RESID 22 (P): CB 32.303 32.303 31.566 0.737 RESID 23 (Q): N 120.837 120.837 124.263 -3.426 RESID 23 (Q): HA 3.914 3.914 4.170 -0.256 RESID 23 (Q): CA 59.429 59.429 59.588 -0.159 RESID 23 (Q): CB 28.229 28.229 28.256 -0.027 RESID 23 (Q): H 8.285 8.285 8.168 0.117 RESID 24 (F): N 112.558 112.558 117.646 -5.088 RESID 24 (F): HA 4.783 4.783 4.259 0.524 RESID 24 (F): CA 58.205 58.205 60.455 -2.250 RESID 24 (F): CB 37.991 37.991 38.972 -0.981 RESID 24 (F): H 7.218 7.218 8.182 -0.964 RESID 25 (W): N 118.981 118.981 118.984 -0.003 RESID 25 (W): HA 5.263 5.263 5.207 0.056 RESID 25 (W): CA 55.831 55.831 55.328 0.503 RESID 25 (W): CB 28.913 28.913 27.684 1.229 RESID 25 (W): H 7.925 7.925 7.826 0.099 RESID 26 (R): N 126.158 126.158 120.665 5.493 RESID 26 (R): HA 4.415 4.415 4.619 -0.204 RESID 26 (R): CA 56.965 56.965 55.623 1.343 RESID 26 (R): CB 30.716 30.716 31.500 -0.784 RESID 26 (R): H 8.126 8.126 7.821 0.305 RESID 27 (C): N 123.356 123.356 121.593 1.763 RESID 27 (C): HA 4.840 4.840 4.473 0.367 RESID 27 (C): CA 56.090 56.090 59.858 -3.768 RESID 27 (C): CB 36.380 36.380 24.993 11.387 RESID 27 (C): H 8.927 8.927 9.054 -0.127 RESID 28 (D): N 120.779 120.779 120.548 0.231 RESID 28 (D): HA 4.865 4.865 4.652 0.213 RESID 28 (D): CA 52.819 52.819 54.448 -1.629 RESID 28 (D): CB 42.189 42.189 41.381 0.808 RESID 28 (D): H 9.642 9.642 8.542 1.100 RESID 29 (G): N 111.028 111.028 107.859 3.169 RESID 29 (G): CA 46.113 46.113 44.550 1.563 RESID 29 (G): H 9.361 9.361 7.935 1.426 RESID 30 (Q): N 118.561 118.561 118.871 -0.310 RESID 30 (Q): HA 4.570 4.570 4.635 -0.065 RESID 30 (Q): CA 53.953 53.953 53.959 -0.006 RESID 30 (Q): CB 31.253 31.253 31.796 -0.542 RESID 30 (Q): H 7.513 7.513 7.909 -0.396 RESID 31 (V): N 129.747 129.747 122.167 7.580 RESID 31 (V): HA 3.949 3.949 3.990 -0.041 RESID 31 (V): CA 65.173 65.173 62.698 2.475 RESID 31 (V): CB 31.503 31.503 31.824 -0.321 RESID 31 (V): H 9.403 9.403 8.545 0.858 RESID 32 (D): N 130.844 130.844 120.279 10.565 RESID 32 (D): HA 4.859 4.859 4.274 0.585 RESID 32 (D): CA 56.636 56.636 56.099 0.537 RESID 32 (D): CB 45.816 45.816 40.697 5.119 RESID 32 (D): H 10.474 10.474 7.898 2.576 RESID 33 (C): N 118.607 118.607 119.107 -0.500 RESID 33 (C): HA 4.984 4.984 4.380 0.604 RESID 33 (C): CA 54.411 54.411 60.333 -5.922 RESID 33 (C): CB 43.130 43.130 26.742 16.388 RESID 33 (C): H 8.231 8.231 8.131 0.100 RESID 34 (D): HA 4.283 4.283 4.385 -0.102 RESID 34 (D): CA 57.651 57.651 57.063 0.588 RESID 34 (D): CB 40.574 40.574 40.951 -0.377 RESID 35 (N): N 114.357 114.357 112.793 1.564 RESID 35 (N): HA 4.796 4.796 4.766 0.030 RESID 35 (N): CA 52.031 52.031 52.588 -0.557 RESID 35 (N): CB 38.525 38.525 37.849 0.677 RESID 35 (N): H 7.842 7.842 8.000 -0.158 RESID 36 (G): N 106.237 106.237 108.617 -2.380 RESID 36 (G): CA 46.895 46.895 46.353 0.542 RESID 36 (G): H 8.269 8.269 8.358 -0.089 RESID 37 (S): N 115.105 115.105 115.534 -0.429 RESID 37 (S): HA 4.026 4.026 4.261 -0.235 RESID 37 (S): CA 62.619 62.619 60.733 1.886 RESID 37 (S): CB 63.494 63.494 63.150 0.344 RESID 37 (S): H 7.900 7.900 7.854 0.046 RESID 38 (D): N 116.663 116.663 118.273 -1.610 RESID 38 (D): HA 4.437 4.437 4.603 -0.166 RESID 38 (D): CA 56.398 56.398 55.200 1.198 RESID 38 (D): CB 41.045 41.045 40.071 0.974 RESID 38 (D): H 9.737 9.737 8.750 0.987 RESID 39 (E): N 116.396 116.396 117.984 -1.588 RESID 39 (E): HA 4.866 4.866 4.723 0.143 RESID 39 (E): CA 54.774 54.774 54.326 0.448 RESID 39 (E): CB 30.374 30.374 28.557 1.817 RESID 39 (E): H 7.511 7.511 7.746 -0.235 RESID 40 (Q): N 119.983 119.983 120.213 -0.230 RESID 40 (Q): HA 4.535 4.535 4.462 0.073 RESID 40 (Q): CA 55.371 55.371 55.581 -0.210 RESID 40 (Q): CB 30.705 30.705 27.581 3.124 RESID 40 (Q): H 7.084 7.084 7.937 -0.853 RESID 41 (G): N 113.322 113.322 109.776 3.546 RESID 41 (G): CA 47.145 47.145 45.093 2.052 RESID 41 (G): H 8.992 8.992 8.779 0.213 N HA C CA CB H RESID 6 (T): 0.299 -0.198 ----- 1.143 -0.900 -0.095 RESID 7 (C): 1.949 -0.035 ----- -3.372 10.964 0.368 RESID 8 (S): 2.382 -0.309 ----- 1.289 0.842 0.377 RESID 9 (L): -0.069 -0.000 ----- 1.015 1.095 -0.150 RESID 10 (G): 6.116 ----- ----- 0.858 ----- 0.361 RESID 11 (Y): 2.064 -0.340 ----- 0.193 -1.279 0.665 RESID 12 (F): 5.838 0.010 ----- 0.280 0.861 0.786 RESID 13 (P): ----- 0.323 ----- -0.414 -0.844 ----- RESID 14 (C): -0.005 0.153 ----- -4.805 14.523 0.208 RESID 15 (G): 1.715 ----- ----- 0.571 ----- 0.483 RESID 16 (N): 1.801 -0.023 ----- 0.110 0.721 1.300 RESID 17 (I): 1.853 0.216 ----- -0.517 1.075 0.289 RESID 18 (T): 7.877 -0.009 ----- 0.740 2.351 0.292 RESID 19 (K): 2.629 0.407 ----- -0.547 3.437 0.517 RESID 20 (C): -2.905 0.577 ----- -2.549 17.925 0.074 RESID 21 (I): -1.140 -0.162 ----- 0.890 -0.028 0.310 RESID 22 (P): ----- -0.660 ----- 1.599 0.737 ----- RESID 23 (Q): -3.426 -0.256 ----- -0.159 -0.027 0.117 RESID 24 (F): -5.088 0.524 ----- -2.250 -0.981 -0.964 RESID 25 (W): -0.003 0.056 ----- 0.503 1.229 0.099 RESID 26 (R): 5.493 -0.204 ----- 1.343 -0.784 0.305 RESID 27 (C): 1.763 0.367 ----- -3.768 11.387 -0.127 RESID 28 (D): 0.231 0.213 ----- -1.629 0.808 1.100 RESID 29 (G): 3.169 ----- ----- 1.563 ----- 1.426 RESID 30 (Q): -0.310 -0.065 ----- -0.006 -0.542 -0.396 RESID 31 (V): 7.580 -0.041 ----- 2.475 -0.321 0.858 RESID 32 (D): 10.565 0.585 ----- 0.537 5.119 2.576 RESID 33 (C): -0.500 0.604 ----- -5.922 16.388 0.100 RESID 34 (D): ----- -0.102 ----- 0.588 -0.377 ----- RESID 35 (N): 1.564 0.030 ----- -0.557 0.677 -0.158 RESID 36 (G): -2.380 ----- ----- 0.542 ----- -0.089 RESID 37 (S): -0.429 -0.235 ----- 1.886 0.344 0.046 RESID 38 (D): -1.610 -0.166 ----- 1.198 0.974 0.987 RESID 39 (E): -1.588 0.143 ----- 0.448 1.817 -0.235 RESID 40 (Q): -0.230 0.073 ----- -0.210 3.124 -0.853 RESID 41 (G): 3.546 ----- ----- 2.052 ----- 0.213 DATA CS_STAT_INFO N RMS: 3.714 ppm Count: 34 Average Difference: -1.306 +/- 3.529 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 42 Average Difference: -0.052 +/- 0.303 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: 1.873 ppm Count: 37 Average Difference: 0.155 +/- 1.892 ppm DATA CS_STAT_INFO CB RMS: 5.926 ppm Count: 32 Average Difference: -2.872 +/- 5.266 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 34 Average Difference: -0.319 +/- 0.657 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 122.203 -0.133 RESID 5 (V): HA 4.199 4.199 3.769 0.430 RESID 5 (V): CA 62.696 62.696 63.457 -0.761 RESID 5 (V): CB 33.858 33.858 31.989 1.869 RESID 5 (V): H 8.246 8.246 8.736 -0.490 RESID 6 (T): N 119.169 119.169 113.720 5.449 RESID 6 (T): HA 4.376 4.376 4.077 0.299 RESID 6 (T): CA 61.781 61.781 62.639 -0.858 RESID 6 (T): CB 70.908 70.908 68.749 2.159 RESID 6 (T): H 8.243 8.243 8.458 -0.215 RESID 7 (C): N 121.405 121.405 122.413 -1.008 RESID 7 (C): HA 4.824 4.824 4.678 0.146 RESID 7 (C): CA 53.218 53.218 56.910 -3.692 RESID 7 (C): CB 41.125 41.125 30.973 10.152 RESID 7 (C): H 8.656 8.656 8.299 0.357 RESID 8 (S): N 118.316 118.316 116.081 2.235 RESID 8 (S): HA 4.349 4.349 4.645 -0.296 RESID 8 (S): CA 58.967 58.967 57.833 1.135 RESID 8 (S): CB 64.571 64.571 63.572 0.999 RESID 8 (S): H 8.574 8.574 8.229 0.345 RESID 9 (L): N 121.658 121.658 121.750 -0.092 RESID 9 (L): HA 4.230 4.230 4.229 0.001 RESID 9 (L): CA 57.704 57.704 56.686 1.018 RESID 9 (L): CB 42.300 42.300 41.200 1.100 RESID 9 (L): H 8.260 8.260 8.403 -0.143 RESID 10 (G): N 112.236 112.236 106.170 6.066 RESID 10 (G): CA 45.669 45.669 44.825 0.844 RESID 10 (G): H 9.031 9.031 8.660 0.371 RESID 11 (Y): N 121.166 121.166 119.085 2.081 RESID 11 (Y): HA 5.066 5.066 5.497 -0.431 RESID 11 (Y): CA 57.285 57.285 56.995 0.290 RESID 11 (Y): CB 41.830 41.830 43.245 -1.415 RESID 11 (Y): H 8.335 8.335 7.710 0.625 RESID 12 (F): N 121.724 121.724 116.465 5.259 RESID 12 (F): HA 5.183 5.183 5.172 0.011 RESID 12 (F): CA 54.843 54.843 54.536 0.306 RESID 12 (F): CB 41.740 41.740 40.288 1.452 RESID 12 (F): H 9.791 9.791 9.121 0.670 RESID 13 (P): HA 5.002 5.002 4.655 0.347 RESID 13 (P): CA 62.093 62.093 62.525 -0.432 RESID 13 (P): CB 32.637 32.637 33.585 -0.948 RESID 14 (C): N 117.951 117.951 117.872 0.079 RESID 14 (C): HA 4.897 4.897 4.660 0.237 RESID 14 (C): CA 55.375 55.375 59.332 -3.957 RESID 14 (C): CB 42.581 42.581 28.393 14.188 RESID 14 (C): H 8.630 8.630 8.395 0.235 RESID 15 (G): N 108.668 108.668 106.020 2.648 RESID 15 (G): CA 45.735 45.735 45.382 0.353 RESID 15 (G): H 8.372 8.372 7.620 0.752 RESID 16 (N): N 121.627 121.627 118.729 2.898 RESID 16 (N): HA 4.533 4.533 4.466 0.067 RESID 16 (N): CA 55.543 55.543 55.409 0.134 RESID 16 (N): CB 38.841 38.841 38.120 0.721 RESID 16 (N): H 9.709 9.709 8.380 1.329 RESID 17 (I): N 119.731 119.731 118.206 1.525 RESID 17 (I): HA 4.215 4.215 3.965 0.250 RESID 17 (I): CA 61.465 61.465 62.874 -1.409 RESID 17 (I): CB 37.913 37.913 38.020 -0.108 RESID 17 (I): H 8.196 8.196 7.810 0.386 RESID 18 (T): N 117.836 117.836 107.526 10.310 RESID 18 (T): HA 3.985 3.985 4.027 -0.042 RESID 18 (T): CA 64.041 64.041 62.677 1.364 RESID 18 (T): CB 69.529 69.529 67.648 1.881 RESID 18 (T): H 7.969 7.969 7.704 0.265 RESID 19 (K): N 124.340 124.340 120.920 3.420 RESID 19 (K): HA 4.468 4.468 4.071 0.397 RESID 19 (K): CA 56.099 56.099 57.020 -0.921 RESID 19 (K): CB 35.855 35.855 33.067 2.788 RESID 19 (K): H 8.271 8.271 7.808 0.463 RESID 20 (C): N 121.675 121.675 123.376 -1.701 RESID 20 (C): HA 5.203 5.203 4.622 0.581 RESID 20 (C): CA 55.367 55.367 57.984 -2.617 RESID 20 (C): CB 44.418 44.418 26.140 18.278 RESID 20 (C): H 8.543 8.543 8.485 0.058 RESID 21 (I): N 118.395 118.395 120.275 -1.880 RESID 21 (I): HA 4.690 4.690 4.876 -0.186 RESID 21 (I): CA 58.296 58.296 57.400 0.896 RESID 21 (I): CB 39.854 39.854 39.848 0.006 RESID 21 (I): H 9.070 9.070 8.859 0.211 RESID 22 (P): HA 3.311 3.311 3.948 -0.637 RESID 22 (P): CA 63.091 63.091 61.534 1.557 RESID 22 (P): CB 32.303 32.303 31.605 0.698 RESID 23 (Q): N 120.837 120.837 124.510 -3.673 RESID 23 (Q): HA 3.914 3.914 4.066 -0.152 RESID 23 (Q): CA 59.429 59.429 59.644 -0.215 RESID 23 (Q): CB 28.229 28.229 28.216 0.013 RESID 23 (Q): H 8.285 8.285 8.176 0.109 RESID 24 (F): N 112.558 112.558 118.176 -5.618 RESID 24 (F): HA 4.783 4.783 4.268 0.515 RESID 24 (F): CA 58.205 58.205 60.499 -2.295 RESID 24 (F): CB 37.991 37.991 38.956 -0.965 RESID 24 (F): H 7.218 7.218 8.115 -0.897 RESID 25 (W): N 118.981 118.981 117.385 1.596 RESID 25 (W): HA 5.263 5.263 5.126 0.137 RESID 25 (W): CA 55.831 55.831 55.545 0.285 RESID 25 (W): CB 28.913 28.913 28.153 0.760 RESID 25 (W): H 7.925 7.925 7.838 0.087 RESID 26 (R): N 126.158 126.158 120.256 5.902 RESID 26 (R): HA 4.415 4.415 4.910 -0.495 RESID 26 (R): CA 56.965 56.965 55.619 1.346 RESID 26 (R): CB 30.716 30.716 31.093 -0.377 RESID 26 (R): H 8.126 8.126 7.874 0.252 RESID 27 (C): N 123.356 123.356 122.416 0.940 RESID 27 (C): HA 4.840 4.840 4.283 0.557 RESID 27 (C): CA 56.090 56.090 59.504 -3.414 RESID 27 (C): CB 36.380 36.380 24.837 11.543 RESID 27 (C): H 8.927 8.927 8.941 -0.014 RESID 28 (D): N 120.779 120.779 120.368 0.411 RESID 28 (D): HA 4.865 4.865 4.665 0.200 RESID 28 (D): CA 52.819 52.819 52.522 0.297 RESID 28 (D): CB 42.189 42.189 40.296 1.893 RESID 28 (D): H 9.642 9.642 8.245 1.397 RESID 29 (G): N 111.028 111.028 109.133 1.895 RESID 29 (G): CA 46.113 46.113 45.864 0.249 RESID 29 (G): H 9.361 9.361 8.109 1.252 RESID 30 (Q): N 118.561 118.561 119.067 -0.506 RESID 30 (Q): HA 4.570 4.570 4.559 0.011 RESID 30 (Q): CA 53.953 53.953 54.016 -0.063 RESID 30 (Q): CB 31.253 31.253 30.750 0.503 RESID 30 (Q): H 7.513 7.513 8.208 -0.695 RESID 31 (V): N 129.747 129.747 122.113 7.634 RESID 31 (V): HA 3.949 3.949 3.954 -0.005 RESID 31 (V): CA 65.173 65.173 62.530 2.643 RESID 31 (V): CB 31.503 31.503 31.118 0.385 RESID 31 (V): H 9.403 9.403 8.574 0.829 RESID 32 (D): N 130.844 130.844 119.359 11.485 RESID 32 (D): HA 4.859 4.859 4.263 0.596 RESID 32 (D): CA 56.636 56.636 56.323 0.313 RESID 32 (D): CB 45.816 45.816 40.402 5.414 RESID 32 (D): H 10.474 10.474 8.245 2.229 RESID 33 (C): N 118.607 118.607 118.295 0.312 RESID 33 (C): HA 4.984 4.984 4.321 0.663 RESID 33 (C): CA 54.411 54.411 60.074 -5.663 RESID 33 (C): CB 43.130 43.130 27.744 15.386 RESID 33 (C): H 8.231 8.231 8.275 -0.044 RESID 34 (D): HA 4.283 4.283 4.462 -0.179 RESID 34 (D): CA 57.651 57.651 56.578 1.073 RESID 34 (D): CB 40.574 40.574 40.937 -0.363 RESID 35 (N): N 114.357 114.357 113.553 0.804 RESID 35 (N): HA 4.796 4.796 4.770 0.026 RESID 35 (N): CA 52.031 52.031 52.816 -0.785 RESID 35 (N): CB 38.525 38.525 38.508 0.017 RESID 35 (N): H 7.842 7.842 8.017 -0.175 RESID 36 (G): N 106.237 106.237 108.024 -1.787 RESID 36 (G): CA 46.895 46.895 46.023 0.873 RESID 36 (G): H 8.269 8.269 8.180 0.089 RESID 37 (S): N 115.105 115.105 115.348 -0.243 RESID 37 (S): HA 4.026 4.026 4.244 -0.218 RESID 37 (S): CA 62.619 62.619 60.730 1.889 RESID 37 (S): CB 63.494 63.494 62.953 0.541 RESID 37 (S): H 7.900 7.900 7.839 0.061 RESID 38 (D): N 116.663 116.663 119.202 -2.539 RESID 38 (D): HA 4.437 4.437 4.612 -0.175 RESID 38 (D): CA 56.398 56.398 56.383 0.015 RESID 38 (D): CB 41.045 41.045 40.924 0.121 RESID 38 (D): H 9.737 9.737 8.744 0.993 RESID 39 (E): N 116.396 116.396 116.535 -0.139 RESID 39 (E): HA 4.866 4.866 4.678 0.188 RESID 39 (E): CA 54.774 54.774 54.648 0.126 RESID 39 (E): CB 30.374 30.374 28.673 1.701 RESID 39 (E): H 7.511 7.511 7.814 -0.303 RESID 40 (Q): N 119.983 119.983 120.187 -0.204 RESID 40 (Q): HA 4.535 4.535 4.622 -0.087 RESID 40 (Q): CA 55.371 55.371 55.309 0.062 RESID 40 (Q): CB 30.705 30.705 28.600 2.105 RESID 40 (Q): H 7.084 7.084 7.568 -0.484 RESID 41 (G): N 113.322 113.322 107.840 5.482 RESID 41 (G): CA 47.145 47.145 44.654 2.491 RESID 41 (G): H 8.992 8.992 8.691 0.301 N HA C CA CB H RESID 6 (T): 5.449 0.299 ----- -0.858 2.159 -0.215 RESID 7 (C): -1.008 0.146 ----- -3.692 10.152 0.357 RESID 8 (S): 2.235 -0.296 ----- 1.135 0.999 0.345 RESID 9 (L): -0.092 0.001 ----- 1.018 1.100 -0.143 RESID 10 (G): 6.066 ----- ----- 0.844 ----- 0.371 RESID 11 (Y): 2.081 -0.431 ----- 0.290 -1.415 0.625 RESID 12 (F): 5.259 0.011 ----- 0.306 1.452 0.670 RESID 13 (P): ----- 0.347 ----- -0.432 -0.948 ----- RESID 14 (C): 0.079 0.237 ----- -3.957 14.188 0.235 RESID 15 (G): 2.648 ----- ----- 0.353 ----- 0.752 RESID 16 (N): 2.898 0.067 ----- 0.134 0.721 1.329 RESID 17 (I): 1.525 0.250 ----- -1.409 -0.108 0.386 RESID 18 (T): 10.310 -0.042 ----- 1.364 1.881 0.265 RESID 19 (K): 3.420 0.397 ----- -0.921 2.788 0.463 RESID 20 (C): -1.701 0.581 ----- -2.617 18.278 0.058 RESID 21 (I): -1.880 -0.186 ----- 0.896 0.006 0.211 RESID 22 (P): ----- -0.637 ----- 1.557 0.698 ----- RESID 23 (Q): -3.673 -0.152 ----- -0.215 0.013 0.109 RESID 24 (F): -5.618 0.515 ----- -2.295 -0.965 -0.897 RESID 25 (W): 1.596 0.137 ----- 0.285 0.760 0.087 RESID 26 (R): 5.902 -0.495 ----- 1.346 -0.377 0.252 RESID 27 (C): 0.940 0.557 ----- -3.414 11.543 -0.014 RESID 28 (D): 0.411 0.200 ----- 0.297 1.893 1.397 RESID 29 (G): 1.895 ----- ----- 0.249 ----- 1.252 RESID 30 (Q): -0.506 0.011 ----- -0.063 0.503 -0.695 RESID 31 (V): 7.634 -0.005 ----- 2.643 0.385 0.829 RESID 32 (D): 11.485 0.596 ----- 0.313 5.414 2.229 RESID 33 (C): 0.312 0.663 ----- -5.663 15.386 -0.044 RESID 34 (D): ----- -0.179 ----- 1.073 -0.363 ----- RESID 35 (N): 0.804 0.026 ----- -0.785 0.017 -0.175 RESID 36 (G): -1.787 ----- ----- 0.873 ----- 0.089 RESID 37 (S): -0.243 -0.218 ----- 1.889 0.541 0.061 RESID 38 (D): -2.539 -0.175 ----- 0.015 0.121 0.993 RESID 39 (E): -0.139 0.188 ----- 0.126 1.701 -0.303 RESID 40 (Q): -0.204 -0.087 ----- 0.062 2.105 -0.484 RESID 41 (G): 5.482 ----- ----- 2.491 ----- 0.301 DATA CS_STAT_INFO N RMS: 4.076 ppm Count: 34 Average Difference: -1.733 +/- 3.744 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 42 Average Difference: -0.072 +/- 0.337 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: 1.796 ppm Count: 37 Average Difference: 0.203 +/- 1.810 ppm DATA CS_STAT_INFO CB RMS: 5.806 ppm Count: 32 Average Difference: -2.891 +/- 5.116 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 34 Average Difference: -0.300 +/- 0.636 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 122.479 -0.409 RESID 5 (V): HA 4.199 4.199 4.310 -0.111 RESID 5 (V): CA 62.696 62.696 62.159 0.537 RESID 5 (V): CB 33.858 33.858 33.260 0.598 RESID 5 (V): H 8.246 8.246 8.019 0.227 RESID 6 (T): N 119.169 119.169 118.435 0.734 RESID 6 (T): HA 4.376 4.376 4.575 -0.199 RESID 6 (T): CA 61.781 61.781 61.267 0.514 RESID 6 (T): CB 70.908 70.908 71.613 -0.705 RESID 6 (T): H 8.243 8.243 8.345 -0.102 RESID 7 (C): N 121.405 121.405 119.194 2.211 RESID 7 (C): HA 4.824 4.824 4.722 0.102 RESID 7 (C): CA 53.218 53.218 57.303 -4.085 RESID 7 (C): CB 41.125 41.125 29.150 11.975 RESID 7 (C): H 8.656 8.656 8.361 0.295 RESID 8 (S): N 118.316 118.316 115.439 2.877 RESID 8 (S): HA 4.349 4.349 4.796 -0.447 RESID 8 (S): CA 58.967 58.967 57.465 1.502 RESID 8 (S): CB 64.571 64.571 64.006 0.565 RESID 8 (S): H 8.574 8.574 8.314 0.260 RESID 9 (L): N 121.658 121.658 120.542 1.116 RESID 9 (L): HA 4.230 4.230 4.391 -0.161 RESID 9 (L): CA 57.704 57.704 57.037 0.667 RESID 9 (L): CB 42.300 42.300 41.394 0.906 RESID 9 (L): H 8.260 8.260 8.436 -0.176 RESID 10 (G): N 112.236 112.236 105.452 6.784 RESID 10 (G): CA 45.669 45.669 44.702 0.967 RESID 10 (G): H 9.031 9.031 8.331 0.700 RESID 11 (Y): N 121.166 121.166 118.604 2.562 RESID 11 (Y): HA 5.066 5.066 5.460 -0.394 RESID 11 (Y): CA 57.285 57.285 57.056 0.229 RESID 11 (Y): CB 41.830 41.830 42.956 -1.126 RESID 11 (Y): H 8.335 8.335 7.483 0.852 RESID 12 (F): N 121.724 121.724 115.398 6.326 RESID 12 (F): HA 5.183 5.183 5.183 0.000 RESID 12 (F): CA 54.843 54.843 54.389 0.454 RESID 12 (F): CB 41.740 41.740 40.598 1.142 RESID 12 (F): H 9.791 9.791 9.069 0.722 RESID 13 (P): HA 5.002 5.002 4.672 0.330 RESID 13 (P): CA 62.093 62.093 62.668 -0.575 RESID 13 (P): CB 32.637 32.637 33.229 -0.592 RESID 14 (C): N 117.951 117.951 117.807 0.144 RESID 14 (C): HA 4.897 4.897 4.707 0.190 RESID 14 (C): CA 55.375 55.375 60.438 -5.063 RESID 14 (C): CB 42.581 42.581 28.788 13.793 RESID 14 (C): H 8.630 8.630 8.518 0.112 RESID 15 (G): N 108.668 108.668 105.707 2.961 RESID 15 (G): CA 45.735 45.735 45.384 0.351 RESID 15 (G): H 8.372 8.372 7.929 0.443 RESID 16 (N): N 121.627 121.627 119.215 2.412 RESID 16 (N): HA 4.533 4.533 4.462 0.071 RESID 16 (N): CA 55.543 55.543 55.833 -0.290 RESID 16 (N): CB 38.841 38.841 38.314 0.527 RESID 16 (N): H 9.709 9.709 8.444 1.265 RESID 17 (I): N 119.731 119.731 117.014 2.717 RESID 17 (I): HA 4.215 4.215 3.922 0.293 RESID 17 (I): CA 61.465 61.465 62.581 -1.116 RESID 17 (I): CB 37.913 37.913 36.547 1.366 RESID 17 (I): H 8.196 8.196 8.016 0.180 RESID 18 (T): N 117.836 117.836 108.635 9.201 RESID 18 (T): HA 3.985 3.985 4.025 -0.040 RESID 18 (T): CA 64.041 64.041 63.022 1.019 RESID 18 (T): CB 69.529 69.529 67.832 1.697 RESID 18 (T): H 7.969 7.969 7.231 0.738 RESID 19 (K): N 124.340 124.340 121.241 3.099 RESID 19 (K): HA 4.468 4.468 4.074 0.394 RESID 19 (K): CA 56.099 56.099 56.850 -0.751 RESID 19 (K): CB 35.855 35.855 33.082 2.773 RESID 19 (K): H 8.271 8.271 7.768 0.503 RESID 20 (C): N 121.675 121.675 123.895 -2.220 RESID 20 (C): HA 5.203 5.203 4.785 0.418 RESID 20 (C): CA 55.367 55.367 57.603 -2.236 RESID 20 (C): CB 44.418 44.418 26.403 18.015 RESID 20 (C): H 8.543 8.543 8.365 0.178 RESID 21 (I): N 118.395 118.395 120.410 -2.015 RESID 21 (I): HA 4.690 4.690 4.860 -0.170 RESID 21 (I): CA 58.296 58.296 57.388 0.908 RESID 21 (I): CB 39.854 39.854 39.741 0.113 RESID 21 (I): H 9.070 9.070 8.812 0.258 RESID 22 (P): HA 3.311 3.311 4.185 -0.874 RESID 22 (P): CA 63.091 63.091 61.607 1.484 RESID 22 (P): CB 32.303 32.303 31.616 0.687 RESID 23 (Q): N 120.837 120.837 124.071 -3.234 RESID 23 (Q): HA 3.914 3.914 4.108 -0.194 RESID 23 (Q): CA 59.429 59.429 59.494 -0.065 RESID 23 (Q): CB 28.229 28.229 28.254 -0.025 RESID 23 (Q): H 8.285 8.285 8.185 0.100 RESID 24 (F): N 112.558 112.558 117.655 -5.097 RESID 24 (F): HA 4.783 4.783 4.265 0.518 RESID 24 (F): CA 58.205 58.205 60.308 -2.103 RESID 24 (F): CB 37.991 37.991 38.913 -0.923 RESID 24 (F): H 7.218 7.218 8.271 -1.053 RESID 25 (W): N 118.981 118.981 118.696 0.285 RESID 25 (W): HA 5.263 5.263 4.963 0.300 RESID 25 (W): CA 55.831 55.831 55.467 0.364 RESID 25 (W): CB 28.913 28.913 27.726 1.187 RESID 25 (W): H 7.925 7.925 7.912 0.013 RESID 26 (R): N 126.158 126.158 120.324 5.834 RESID 26 (R): HA 4.415 4.415 5.039 -0.624 RESID 26 (R): CA 56.965 56.965 55.105 1.861 RESID 26 (R): CB 30.716 30.716 31.791 -1.075 RESID 26 (R): H 8.126 8.126 7.750 0.376 RESID 27 (C): N 123.356 123.356 127.023 -3.667 RESID 27 (C): HA 4.840 4.840 4.256 0.584 RESID 27 (C): CA 56.090 56.090 60.012 -3.922 RESID 27 (C): CB 36.380 36.380 25.639 10.741 RESID 27 (C): H 8.927 8.927 9.000 -0.073 RESID 28 (D): N 120.779 120.779 120.906 -0.127 RESID 28 (D): HA 4.865 4.865 4.709 0.156 RESID 28 (D): CA 52.819 52.819 54.229 -1.410 RESID 28 (D): CB 42.189 42.189 41.956 0.233 RESID 28 (D): H 9.642 9.642 8.288 1.354 RESID 29 (G): N 111.028 111.028 109.535 1.493 RESID 29 (G): CA 46.113 46.113 44.832 1.281 RESID 29 (G): H 9.361 9.361 8.512 0.849 RESID 30 (Q): N 118.561 118.561 119.011 -0.450 RESID 30 (Q): HA 4.570 4.570 4.649 -0.079 RESID 30 (Q): CA 53.953 53.953 54.136 -0.183 RESID 30 (Q): CB 31.253 31.253 31.761 -0.508 RESID 30 (Q): H 7.513 7.513 8.296 -0.783 RESID 31 (V): N 129.747 129.747 123.508 6.239 RESID 31 (V): HA 3.949 3.949 3.951 -0.002 RESID 31 (V): CA 65.173 65.173 62.953 2.220 RESID 31 (V): CB 31.503 31.503 31.712 -0.209 RESID 31 (V): H 9.403 9.403 8.510 0.893 RESID 32 (D): N 130.844 130.844 119.009 11.835 RESID 32 (D): HA 4.859 4.859 4.314 0.545 RESID 32 (D): CA 56.636 56.636 55.434 1.202 RESID 32 (D): CB 45.816 45.816 39.803 6.013 RESID 32 (D): H 10.474 10.474 8.134 2.340 RESID 33 (C): N 118.607 118.607 120.231 -1.624 RESID 33 (C): HA 4.984 4.984 4.415 0.569 RESID 33 (C): CA 54.411 54.411 60.022 -5.611 RESID 33 (C): CB 43.130 43.130 27.654 15.476 RESID 33 (C): H 8.231 8.231 8.297 -0.066 RESID 34 (D): HA 4.283 4.283 4.368 -0.085 RESID 34 (D): CA 57.651 57.651 56.865 0.786 RESID 34 (D): CB 40.574 40.574 40.828 -0.254 RESID 35 (N): N 114.357 114.357 112.615 1.742 RESID 35 (N): HA 4.796 4.796 4.775 0.021 RESID 35 (N): CA 52.031 52.031 52.570 -0.539 RESID 35 (N): CB 38.525 38.525 37.851 0.674 RESID 35 (N): H 7.842 7.842 8.034 -0.192 RESID 36 (G): N 106.237 106.237 108.603 -2.366 RESID 36 (G): CA 46.895 46.895 46.238 0.657 RESID 36 (G): H 8.269 8.269 7.980 0.289 RESID 37 (S): N 115.105 115.105 114.832 0.273 RESID 37 (S): HA 4.026 4.026 4.654 -0.628 RESID 37 (S): CA 62.619 62.619 59.763 2.857 RESID 37 (S): CB 63.494 63.494 62.747 0.747 RESID 37 (S): H 7.900 7.900 7.854 0.046 RESID 38 (D): N 116.663 116.663 120.401 -3.738 RESID 38 (D): HA 4.437 4.437 4.741 -0.304 RESID 38 (D): CA 56.398 56.398 55.668 0.730 RESID 38 (D): CB 41.045 41.045 41.366 -0.321 RESID 38 (D): H 9.737 9.737 8.637 1.100 RESID 39 (E): N 116.396 116.396 117.361 -0.965 RESID 39 (E): HA 4.866 4.866 4.685 0.181 RESID 39 (E): CA 54.774 54.774 54.931 -0.158 RESID 39 (E): CB 30.374 30.374 28.897 1.477 RESID 39 (E): H 7.511 7.511 7.567 -0.056 RESID 40 (Q): N 119.983 119.983 118.302 1.681 RESID 40 (Q): HA 4.535 4.535 4.586 -0.051 RESID 40 (Q): CA 55.371 55.371 55.431 -0.061 RESID 40 (Q): CB 30.705 30.705 27.223 3.482 RESID 40 (Q): H 7.084 7.084 8.077 -0.993 RESID 41 (G): N 113.322 113.322 107.720 5.602 RESID 41 (G): CA 47.145 47.145 44.827 2.318 RESID 41 (G): H 8.992 8.992 8.593 0.399 N HA C CA CB H RESID 6 (T): 0.734 -0.199 ----- 0.514 -0.705 -0.102 RESID 7 (C): 2.211 0.102 ----- -4.085 11.975 0.295 RESID 8 (S): 2.877 -0.447 ----- 1.502 0.565 0.260 RESID 9 (L): 1.116 -0.161 ----- 0.667 0.906 -0.176 RESID 10 (G): 6.784 ----- ----- 0.967 ----- 0.700 RESID 11 (Y): 2.562 -0.394 ----- 0.229 -1.126 0.852 RESID 12 (F): 6.326 0.000 ----- 0.454 1.142 0.722 RESID 13 (P): ----- 0.330 ----- -0.575 -0.592 ----- RESID 14 (C): 0.144 0.190 ----- -5.063 13.793 0.112 RESID 15 (G): 2.961 ----- ----- 0.351 ----- 0.443 RESID 16 (N): 2.412 0.071 ----- -0.290 0.527 1.265 RESID 17 (I): 2.717 0.293 ----- -1.116 1.366 0.180 RESID 18 (T): 9.201 -0.040 ----- 1.019 1.697 0.738 RESID 19 (K): 3.099 0.394 ----- -0.751 2.773 0.503 RESID 20 (C): -2.220 0.418 ----- -2.236 18.015 0.178 RESID 21 (I): -2.015 -0.170 ----- 0.908 0.113 0.258 RESID 22 (P): ----- -0.874 ----- 1.484 0.687 ----- RESID 23 (Q): -3.234 -0.194 ----- -0.065 -0.025 0.100 RESID 24 (F): -5.097 0.518 ----- -2.103 -0.923 -1.053 RESID 25 (W): 0.285 0.300 ----- 0.364 1.187 0.013 RESID 26 (R): 5.834 -0.624 ----- 1.861 -1.075 0.376 RESID 27 (C): -3.667 0.584 ----- -3.922 10.741 -0.073 RESID 28 (D): -0.127 0.156 ----- -1.410 0.233 1.354 RESID 29 (G): 1.493 ----- ----- 1.281 ----- 0.849 RESID 30 (Q): -0.450 -0.079 ----- -0.183 -0.508 -0.783 RESID 31 (V): 6.239 -0.002 ----- 2.220 -0.209 0.893 RESID 32 (D): 11.835 0.545 ----- 1.202 6.013 2.340 RESID 33 (C): -1.624 0.569 ----- -5.611 15.476 -0.066 RESID 34 (D): ----- -0.085 ----- 0.786 -0.254 ----- RESID 35 (N): 1.742 0.021 ----- -0.539 0.674 -0.192 RESID 36 (G): -2.366 ----- ----- 0.657 ----- 0.289 RESID 37 (S): 0.273 -0.628 ----- 2.857 0.747 0.046 RESID 38 (D): -3.738 -0.304 ----- 0.730 -0.321 1.100 RESID 39 (E): -0.965 0.181 ----- -0.158 1.477 -0.056 RESID 40 (Q): 1.681 -0.051 ----- -0.061 3.482 -0.993 RESID 41 (G): 5.602 ----- ----- 2.318 ----- 0.399 DATA CS_STAT_INFO N RMS: 4.054 ppm Count: 34 Average Difference: -1.536 +/- 3.809 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 42 Average Difference: -0.027 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.935 ppm Count: 37 Average Difference: 0.142 +/- 1.956 ppm DATA CS_STAT_INFO CB RMS: 5.827 ppm Count: 32 Average Difference: -2.764 +/- 5.212 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 34 Average Difference: -0.323 +/- 0.660 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 124.768 -2.698 RESID 5 (V): HA 4.199 4.199 4.262 -0.063 RESID 5 (V): CA 62.696 62.696 62.830 -0.134 RESID 5 (V): CB 33.858 33.858 32.414 1.444 RESID 5 (V): H 8.246 8.246 8.452 -0.206 RESID 6 (T): N 119.169 119.169 120.101 -0.932 RESID 6 (T): HA 4.376 4.376 4.609 -0.233 RESID 6 (T): CA 61.781 61.781 60.748 1.033 RESID 6 (T): CB 70.908 70.908 71.357 -0.449 RESID 6 (T): H 8.243 8.243 8.508 -0.265 RESID 7 (C): N 121.405 121.405 118.852 2.553 RESID 7 (C): HA 4.824 4.824 4.763 0.061 RESID 7 (C): CA 53.218 53.218 57.349 -4.131 RESID 7 (C): CB 41.125 41.125 29.166 11.959 RESID 7 (C): H 8.656 8.656 8.369 0.287 RESID 8 (S): N 118.316 118.316 115.346 2.970 RESID 8 (S): HA 4.349 4.349 4.734 -0.385 RESID 8 (S): CA 58.967 58.967 57.434 1.533 RESID 8 (S): CB 64.571 64.571 63.863 0.708 RESID 8 (S): H 8.574 8.574 8.303 0.271 RESID 9 (L): N 121.658 121.658 122.209 -0.551 RESID 9 (L): HA 4.230 4.230 4.269 -0.039 RESID 9 (L): CA 57.704 57.704 56.649 1.055 RESID 9 (L): CB 42.300 42.300 41.327 0.973 RESID 9 (L): H 8.260 8.260 8.469 -0.209 RESID 10 (G): N 112.236 112.236 106.540 5.696 RESID 10 (G): CA 45.669 45.669 44.729 0.940 RESID 10 (G): H 9.031 9.031 8.682 0.349 RESID 11 (Y): N 121.166 121.166 119.037 2.129 RESID 11 (Y): HA 5.066 5.066 5.407 -0.341 RESID 11 (Y): CA 57.285 57.285 57.236 0.049 RESID 11 (Y): CB 41.830 41.830 42.961 -1.131 RESID 11 (Y): H 8.335 8.335 7.710 0.625 RESID 12 (F): N 121.724 121.724 115.936 5.788 RESID 12 (F): HA 5.183 5.183 5.187 -0.004 RESID 12 (F): CA 54.843 54.843 54.346 0.497 RESID 12 (F): CB 41.740 41.740 40.576 1.164 RESID 12 (F): H 9.791 9.791 9.099 0.692 RESID 13 (P): HA 5.002 5.002 4.652 0.350 RESID 13 (P): CA 62.093 62.093 62.570 -0.477 RESID 13 (P): CB 32.637 32.637 33.523 -0.886 RESID 14 (C): N 117.951 117.951 118.073 -0.122 RESID 14 (C): HA 4.897 4.897 4.747 0.150 RESID 14 (C): CA 55.375 55.375 60.115 -4.740 RESID 14 (C): CB 42.581 42.581 28.186 14.395 RESID 14 (C): H 8.630 8.630 8.392 0.238 RESID 15 (G): N 108.668 108.668 107.344 1.324 RESID 15 (G): CA 45.735 45.735 45.290 0.445 RESID 15 (G): H 8.372 8.372 8.020 0.352 RESID 16 (N): N 121.627 121.627 119.010 2.617 RESID 16 (N): HA 4.533 4.533 4.521 0.012 RESID 16 (N): CA 55.543 55.543 55.437 0.106 RESID 16 (N): CB 38.841 38.841 38.072 0.769 RESID 16 (N): H 9.709 9.709 8.383 1.326 RESID 17 (I): N 119.731 119.731 117.452 2.279 RESID 17 (I): HA 4.215 4.215 3.993 0.222 RESID 17 (I): CA 61.465 61.465 61.572 -0.107 RESID 17 (I): CB 37.913 37.913 36.739 1.174 RESID 17 (I): H 8.196 8.196 7.804 0.392 RESID 18 (T): N 117.836 117.836 109.672 8.164 RESID 18 (T): HA 3.985 3.985 3.978 0.007 RESID 18 (T): CA 64.041 64.041 63.099 0.942 RESID 18 (T): CB 69.529 69.529 67.712 1.817 RESID 18 (T): H 7.969 7.969 7.593 0.376 RESID 19 (K): N 124.340 124.340 121.205 3.135 RESID 19 (K): HA 4.468 4.468 4.083 0.385 RESID 19 (K): CA 56.099 56.099 56.601 -0.502 RESID 19 (K): CB 35.855 35.855 33.019 2.837 RESID 19 (K): H 8.271 8.271 7.723 0.548 RESID 20 (C): N 121.675 121.675 124.180 -2.505 RESID 20 (C): HA 5.203 5.203 4.748 0.455 RESID 20 (C): CA 55.367 55.367 57.722 -2.355 RESID 20 (C): CB 44.418 44.418 26.305 18.113 RESID 20 (C): H 8.543 8.543 8.414 0.129 RESID 21 (I): N 118.395 118.395 120.428 -2.033 RESID 21 (I): HA 4.690 4.690 4.860 -0.170 RESID 21 (I): CA 58.296 58.296 57.406 0.890 RESID 21 (I): CB 39.854 39.854 39.807 0.047 RESID 21 (I): H 9.070 9.070 8.823 0.247 RESID 22 (P): HA 3.311 3.311 4.294 -0.983 RESID 22 (P): CA 63.091 63.091 61.648 1.443 RESID 22 (P): CB 32.303 32.303 31.705 0.598 RESID 23 (Q): N 120.837 120.837 124.197 -3.360 RESID 23 (Q): HA 3.914 3.914 4.079 -0.165 RESID 23 (Q): CA 59.429 59.429 59.500 -0.071 RESID 23 (Q): CB 28.229 28.229 28.236 -0.007 RESID 23 (Q): H 8.285 8.285 8.123 0.162 RESID 24 (F): N 112.558 112.558 117.687 -5.129 RESID 24 (F): HA 4.783 4.783 4.246 0.537 RESID 24 (F): CA 58.205 58.205 60.390 -2.185 RESID 24 (F): CB 37.991 37.991 39.152 -1.161 RESID 24 (F): H 7.218 7.218 8.231 -1.013 RESID 25 (W): N 118.981 118.981 119.092 -0.111 RESID 25 (W): HA 5.263 5.263 5.049 0.214 RESID 25 (W): CA 55.831 55.831 55.603 0.228 RESID 25 (W): CB 28.913 28.913 27.866 1.047 RESID 25 (W): H 7.925 7.925 7.895 0.030 RESID 26 (R): N 126.158 126.158 120.304 5.854 RESID 26 (R): HA 4.415 4.415 4.959 -0.544 RESID 26 (R): CA 56.965 56.965 55.261 1.704 RESID 26 (R): CB 30.716 30.716 32.074 -1.358 RESID 26 (R): H 8.126 8.126 7.738 0.388 RESID 27 (C): N 123.356 123.356 124.884 -1.528 RESID 27 (C): HA 4.840 4.840 4.285 0.555 RESID 27 (C): CA 56.090 56.090 60.248 -4.158 RESID 27 (C): CB 36.380 36.380 25.502 10.878 RESID 27 (C): H 8.927 8.927 9.147 -0.220 RESID 28 (D): N 120.779 120.779 121.253 -0.474 RESID 28 (D): HA 4.865 4.865 4.635 0.230 RESID 28 (D): CA 52.819 52.819 54.686 -1.867 RESID 28 (D): CB 42.189 42.189 41.766 0.423 RESID 28 (D): H 9.642 9.642 8.434 1.208 RESID 29 (G): N 111.028 111.028 109.727 1.301 RESID 29 (G): CA 46.113 46.113 44.672 1.441 RESID 29 (G): H 9.361 9.361 8.291 1.070 RESID 30 (Q): N 118.561 118.561 119.385 -0.824 RESID 30 (Q): HA 4.570 4.570 4.641 -0.071 RESID 30 (Q): CA 53.953 53.953 53.751 0.202 RESID 30 (Q): CB 31.253 31.253 31.536 -0.283 RESID 30 (Q): H 7.513 7.513 8.082 -0.569 RESID 31 (V): N 129.747 129.747 123.700 6.047 RESID 31 (V): HA 3.949 3.949 3.971 -0.022 RESID 31 (V): CA 65.173 65.173 62.873 2.300 RESID 31 (V): CB 31.503 31.503 31.551 -0.048 RESID 31 (V): H 9.403 9.403 8.675 0.728 RESID 32 (D): N 130.844 130.844 117.625 13.219 RESID 32 (D): HA 4.859 4.859 4.312 0.547 RESID 32 (D): CA 56.636 56.636 55.543 1.093 RESID 32 (D): CB 45.816 45.816 40.195 5.621 RESID 32 (D): H 10.474 10.474 8.067 2.407 RESID 33 (C): N 118.607 118.607 120.098 -1.491 RESID 33 (C): HA 4.984 4.984 4.378 0.606 RESID 33 (C): CA 54.411 54.411 60.186 -5.775 RESID 33 (C): CB 43.130 43.130 26.981 16.149 RESID 33 (C): H 8.231 8.231 8.294 -0.063 RESID 34 (D): HA 4.283 4.283 4.377 -0.094 RESID 34 (D): CA 57.651 57.651 56.700 0.951 RESID 34 (D): CB 40.574 40.574 41.143 -0.569 RESID 35 (N): N 114.357 114.357 113.110 1.247 RESID 35 (N): HA 4.796 4.796 4.744 0.052 RESID 35 (N): CA 52.031 52.031 52.950 -0.919 RESID 35 (N): CB 38.525 38.525 38.429 0.096 RESID 35 (N): H 7.842 7.842 7.867 -0.025 RESID 36 (G): N 106.237 106.237 108.426 -2.189 RESID 36 (G): CA 46.895 46.895 46.015 0.880 RESID 36 (G): H 8.269 8.269 7.784 0.485 RESID 37 (S): N 115.105 115.105 114.899 0.206 RESID 37 (S): HA 4.026 4.026 4.578 -0.552 RESID 37 (S): CA 62.619 62.619 59.780 2.839 RESID 37 (S): CB 63.494 63.494 62.970 0.524 RESID 37 (S): H 7.900 7.900 7.911 -0.011 RESID 38 (D): N 116.663 116.663 120.078 -3.415 RESID 38 (D): HA 4.437 4.437 4.725 -0.288 RESID 38 (D): CA 56.398 56.398 55.858 0.540 RESID 38 (D): CB 41.045 41.045 41.310 -0.265 RESID 38 (D): H 9.737 9.737 8.721 1.016 RESID 39 (E): N 116.396 116.396 118.163 -1.767 RESID 39 (E): HA 4.866 4.866 4.659 0.207 RESID 39 (E): CA 54.774 54.774 55.583 -0.809 RESID 39 (E): CB 30.374 30.374 28.725 1.649 RESID 39 (E): H 7.511 7.511 7.610 -0.099 RESID 40 (Q): N 119.983 119.983 117.218 2.765 RESID 40 (Q): HA 4.535 4.535 4.534 0.001 RESID 40 (Q): CA 55.371 55.371 56.335 -0.964 RESID 40 (Q): CB 30.705 30.705 29.664 1.041 RESID 40 (Q): H 7.084 7.084 8.023 -0.939 RESID 41 (G): N 113.322 113.322 107.726 5.596 RESID 41 (G): CA 47.145 47.145 45.195 1.950 RESID 41 (G): H 8.992 8.992 8.563 0.429 N HA C CA CB H RESID 6 (T): -0.932 -0.233 ----- 1.033 -0.449 -0.265 RESID 7 (C): 2.553 0.061 ----- -4.131 11.959 0.287 RESID 8 (S): 2.970 -0.385 ----- 1.533 0.708 0.271 RESID 9 (L): -0.551 -0.039 ----- 1.055 0.973 -0.209 RESID 10 (G): 5.696 ----- ----- 0.940 ----- 0.349 RESID 11 (Y): 2.129 -0.341 ----- 0.049 -1.131 0.625 RESID 12 (F): 5.788 -0.004 ----- 0.497 1.164 0.692 RESID 13 (P): ----- 0.350 ----- -0.477 -0.886 ----- RESID 14 (C): -0.122 0.150 ----- -4.740 14.395 0.238 RESID 15 (G): 1.324 ----- ----- 0.445 ----- 0.352 RESID 16 (N): 2.617 0.012 ----- 0.106 0.769 1.326 RESID 17 (I): 2.279 0.222 ----- -0.107 1.174 0.392 RESID 18 (T): 8.164 0.007 ----- 0.942 1.817 0.376 RESID 19 (K): 3.135 0.385 ----- -0.502 2.837 0.548 RESID 20 (C): -2.505 0.455 ----- -2.355 18.113 0.129 RESID 21 (I): -2.033 -0.170 ----- 0.890 0.047 0.247 RESID 22 (P): ----- -0.983 ----- 1.443 0.598 ----- RESID 23 (Q): -3.360 -0.165 ----- -0.071 -0.007 0.162 RESID 24 (F): -5.129 0.537 ----- -2.185 -1.161 -1.013 RESID 25 (W): -0.111 0.214 ----- 0.228 1.047 0.030 RESID 26 (R): 5.854 -0.544 ----- 1.704 -1.358 0.388 RESID 27 (C): -1.528 0.555 ----- -4.158 10.878 -0.220 RESID 28 (D): -0.474 0.230 ----- -1.867 0.423 1.208 RESID 29 (G): 1.301 ----- ----- 1.441 ----- 1.070 RESID 30 (Q): -0.824 -0.071 ----- 0.202 -0.283 -0.569 RESID 31 (V): 6.047 -0.022 ----- 2.300 -0.048 0.728 RESID 32 (D): 13.219 0.547 ----- 1.093 5.621 2.407 RESID 33 (C): -1.491 0.606 ----- -5.775 16.149 -0.063 RESID 34 (D): ----- -0.094 ----- 0.951 -0.569 ----- RESID 35 (N): 1.247 0.052 ----- -0.919 0.096 -0.025 RESID 36 (G): -2.189 ----- ----- 0.880 ----- 0.485 RESID 37 (S): 0.206 -0.552 ----- 2.839 0.524 -0.011 RESID 38 (D): -3.415 -0.288 ----- 0.540 -0.265 1.016 RESID 39 (E): -1.767 0.207 ----- -0.809 1.649 -0.099 RESID 40 (Q): 2.765 0.001 ----- -0.964 1.041 -0.939 RESID 41 (G): 5.596 ----- ----- 1.950 ----- 0.429 DATA CS_STAT_INFO N RMS: 4.005 ppm Count: 34 Average Difference: -1.287 +/- 3.850 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 42 Average Difference: -0.020 +/- 0.351 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: 1.959 ppm Count: 37 Average Difference: 0.166 +/- 1.979 ppm DATA CS_STAT_INFO CB RMS: 5.913 ppm Count: 32 Average Difference: -2.727 +/- 5.331 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 34 Average Difference: -0.298 +/- 0.645 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 117.514 4.556 RESID 5 (V): HA 4.199 4.199 4.349 -0.150 RESID 5 (V): CA 62.696 62.696 61.347 1.349 RESID 5 (V): CB 33.858 33.858 33.955 -0.097 RESID 5 (V): H 8.246 8.246 7.895 0.351 RESID 6 (T): N 119.169 119.169 113.415 5.754 RESID 6 (T): HA 4.376 4.376 4.077 0.299 RESID 6 (T): CA 61.781 61.781 62.655 -0.874 RESID 6 (T): CB 70.908 70.908 68.390 2.518 RESID 6 (T): H 8.243 8.243 8.395 -0.152 RESID 7 (C): N 121.405 121.405 121.860 -0.455 RESID 7 (C): HA 4.824 4.824 4.660 0.164 RESID 7 (C): CA 53.218 53.218 56.961 -3.743 RESID 7 (C): CB 41.125 41.125 30.920 10.205 RESID 7 (C): H 8.656 8.656 8.300 0.356 RESID 8 (S): N 118.316 118.316 115.990 2.326 RESID 8 (S): HA 4.349 4.349 4.634 -0.285 RESID 8 (S): CA 58.967 58.967 57.862 1.105 RESID 8 (S): CB 64.571 64.571 63.464 1.107 RESID 8 (S): H 8.574 8.574 8.269 0.305 RESID 9 (L): N 121.658 121.658 121.962 -0.304 RESID 9 (L): HA 4.230 4.230 4.201 0.029 RESID 9 (L): CA 57.704 57.704 56.909 0.795 RESID 9 (L): CB 42.300 42.300 41.161 1.139 RESID 9 (L): H 8.260 8.260 8.391 -0.131 RESID 10 (G): N 112.236 112.236 106.041 6.195 RESID 10 (G): CA 45.669 45.669 44.809 0.860 RESID 10 (G): H 9.031 9.031 8.655 0.376 RESID 11 (Y): N 121.166 121.166 119.166 2.000 RESID 11 (Y): HA 5.066 5.066 5.520 -0.454 RESID 11 (Y): CA 57.285 57.285 57.141 0.144 RESID 11 (Y): CB 41.830 41.830 42.885 -1.055 RESID 11 (Y): H 8.335 8.335 7.672 0.663 RESID 12 (F): N 121.724 121.724 116.724 5.000 RESID 12 (F): HA 5.183 5.183 5.187 -0.004 RESID 12 (F): CA 54.843 54.843 54.385 0.458 RESID 12 (F): CB 41.740 41.740 40.813 0.927 RESID 12 (F): H 9.791 9.791 9.206 0.585 RESID 13 (P): HA 5.002 5.002 4.528 0.474 RESID 13 (P): CA 62.093 62.093 62.407 -0.314 RESID 13 (P): CB 32.637 32.637 33.339 -0.702 RESID 14 (C): N 117.951 117.951 118.224 -0.273 RESID 14 (C): HA 4.897 4.897 4.510 0.387 RESID 14 (C): CA 55.375 55.375 59.594 -4.219 RESID 14 (C): CB 42.581 42.581 28.385 14.196 RESID 14 (C): H 8.630 8.630 8.017 0.613 RESID 15 (G): N 108.668 108.668 105.617 3.051 RESID 15 (G): CA 45.735 45.735 45.236 0.499 RESID 15 (G): H 8.372 8.372 7.636 0.736 RESID 16 (N): N 121.627 121.627 119.744 1.883 RESID 16 (N): HA 4.533 4.533 4.466 0.067 RESID 16 (N): CA 55.543 55.543 55.599 -0.056 RESID 16 (N): CB 38.841 38.841 38.074 0.767 RESID 16 (N): H 9.709 9.709 8.684 1.025 RESID 17 (I): N 119.731 119.731 118.156 1.575 RESID 17 (I): HA 4.215 4.215 3.811 0.404 RESID 17 (I): CA 61.465 61.465 63.167 -1.702 RESID 17 (I): CB 37.913 37.913 38.157 -0.244 RESID 17 (I): H 8.196 8.196 7.577 0.619 RESID 18 (T): N 117.836 117.836 108.591 9.245 RESID 18 (T): HA 3.985 3.985 3.975 0.010 RESID 18 (T): CA 64.041 64.041 62.597 1.444 RESID 18 (T): CB 69.529 69.529 67.809 1.720 RESID 18 (T): H 7.969 7.969 7.602 0.367 RESID 19 (K): N 124.340 124.340 122.044 2.296 RESID 19 (K): HA 4.468 4.468 4.293 0.175 RESID 19 (K): CA 56.099 56.099 57.182 -1.083 RESID 19 (K): CB 35.855 35.855 33.021 2.834 RESID 19 (K): H 8.271 8.271 7.777 0.494 RESID 20 (C): N 121.675 121.675 124.205 -2.530 RESID 20 (C): HA 5.203 5.203 4.666 0.537 RESID 20 (C): CA 55.367 55.367 58.112 -2.745 RESID 20 (C): CB 44.418 44.418 26.608 17.810 RESID 20 (C): H 8.543 8.543 8.440 0.103 RESID 21 (I): N 118.395 118.395 118.677 -0.282 RESID 21 (I): HA 4.690 4.690 4.832 -0.142 RESID 21 (I): CA 58.296 58.296 57.539 0.757 RESID 21 (I): CB 39.854 39.854 40.053 -0.199 RESID 21 (I): H 9.070 9.070 8.874 0.196 RESID 22 (P): HA 3.311 3.311 3.908 -0.597 RESID 22 (P): CA 63.091 63.091 61.640 1.451 RESID 22 (P): CB 32.303 32.303 31.589 0.714 RESID 23 (Q): N 120.837 120.837 124.961 -4.124 RESID 23 (Q): HA 3.914 3.914 4.105 -0.191 RESID 23 (Q): CA 59.429 59.429 59.806 -0.377 RESID 23 (Q): CB 28.229 28.229 28.312 -0.083 RESID 23 (Q): H 8.285 8.285 8.180 0.105 RESID 24 (F): N 112.558 112.558 118.710 -6.152 RESID 24 (F): HA 4.783 4.783 4.251 0.532 RESID 24 (F): CA 58.205 58.205 60.215 -2.010 RESID 24 (F): CB 37.991 37.991 39.055 -1.064 RESID 24 (F): H 7.218 7.218 8.215 -0.997 RESID 25 (W): N 118.981 118.981 117.599 1.382 RESID 25 (W): HA 5.263 5.263 4.878 0.385 RESID 25 (W): CA 55.831 55.831 55.115 0.716 RESID 25 (W): CB 28.913 28.913 28.614 0.299 RESID 25 (W): H 7.925 7.925 7.864 0.061 RESID 26 (R): N 126.158 126.158 120.551 5.607 RESID 26 (R): HA 4.415 4.415 4.654 -0.239 RESID 26 (R): CA 56.965 56.965 55.596 1.369 RESID 26 (R): CB 30.716 30.716 32.038 -1.322 RESID 26 (R): H 8.126 8.126 7.994 0.132 RESID 27 (C): N 123.356 123.356 122.510 0.846 RESID 27 (C): HA 4.840 4.840 4.281 0.559 RESID 27 (C): CA 56.090 56.090 59.886 -3.796 RESID 27 (C): CB 36.380 36.380 24.864 11.516 RESID 27 (C): H 8.927 8.927 9.063 -0.136 RESID 28 (D): N 120.779 120.779 121.143 -0.364 RESID 28 (D): HA 4.865 4.865 4.567 0.298 RESID 28 (D): CA 52.819 52.819 54.578 -1.760 RESID 28 (D): CB 42.189 42.189 41.333 0.856 RESID 28 (D): H 9.642 9.642 8.471 1.171 RESID 29 (G): N 111.028 111.028 109.173 1.855 RESID 29 (G): CA 46.113 46.113 44.747 1.366 RESID 29 (G): H 9.361 9.361 8.173 1.188 RESID 30 (Q): N 118.561 118.561 118.699 -0.138 RESID 30 (Q): HA 4.570 4.570 4.603 -0.033 RESID 30 (Q): CA 53.953 53.953 54.322 -0.369 RESID 30 (Q): CB 31.253 31.253 32.076 -0.823 RESID 30 (Q): H 7.513 7.513 8.464 -0.951 RESID 31 (V): N 129.747 129.747 123.291 6.456 RESID 31 (V): HA 3.949 3.949 3.985 -0.035 RESID 31 (V): CA 65.173 65.173 63.004 2.169 RESID 31 (V): CB 31.503 31.503 31.553 -0.050 RESID 31 (V): H 9.403 9.403 8.624 0.779 RESID 32 (D): N 130.844 130.844 119.988 10.856 RESID 32 (D): HA 4.859 4.859 4.245 0.614 RESID 32 (D): CA 56.636 56.636 56.319 0.317 RESID 32 (D): CB 45.816 45.816 40.474 5.342 RESID 32 (D): H 10.474 10.474 8.020 2.454 RESID 33 (C): N 118.607 118.607 116.400 2.207 RESID 33 (C): HA 4.984 4.984 4.254 0.730 RESID 33 (C): CA 54.411 54.411 60.674 -6.263 RESID 33 (C): CB 43.130 43.130 28.001 15.129 RESID 33 (C): H 8.231 8.231 8.175 0.056 RESID 34 (D): HA 4.283 4.283 4.782 -0.499 RESID 34 (D): CA 57.651 57.651 55.284 2.367 RESID 34 (D): CB 40.574 40.574 41.008 -0.434 RESID 35 (N): N 114.357 114.357 116.674 -2.317 RESID 35 (N): HA 4.796 4.796 4.782 0.014 RESID 35 (N): CA 52.031 52.031 52.436 -0.405 RESID 35 (N): CB 38.525 38.525 39.212 -0.687 RESID 35 (N): H 7.842 7.842 7.994 -0.152 RESID 36 (G): N 106.237 106.237 108.675 -2.438 RESID 36 (G): CA 46.895 46.895 45.961 0.934 RESID 36 (G): H 8.269 8.269 8.292 -0.023 RESID 37 (S): N 115.105 115.105 113.737 1.368 RESID 37 (S): HA 4.026 4.026 4.436 -0.410 RESID 37 (S): CA 62.619 62.619 58.895 3.724 RESID 37 (S): CB 63.494 63.494 63.838 -0.344 RESID 37 (S): H 7.900 7.900 7.889 0.011 RESID 38 (D): N 116.663 116.663 120.383 -3.720 RESID 38 (D): HA 4.437 4.437 4.623 -0.186 RESID 38 (D): CA 56.398 56.398 55.792 0.606 RESID 38 (D): CB 41.045 41.045 40.580 0.465 RESID 38 (D): H 9.737 9.737 8.666 1.071 RESID 39 (E): N 116.396 116.396 116.522 -0.126 RESID 39 (E): HA 4.866 4.866 4.597 0.269 RESID 39 (E): CA 54.774 54.774 55.000 -0.226 RESID 39 (E): CB 30.374 30.374 27.777 2.597 RESID 39 (E): H 7.511 7.511 8.676 -1.165 RESID 40 (Q): N 119.983 119.983 118.453 1.530 RESID 40 (Q): HA 4.535 4.535 4.485 0.050 RESID 40 (Q): CA 55.371 55.371 55.233 0.138 RESID 40 (Q): CB 30.705 30.705 26.848 3.857 RESID 40 (Q): H 7.084 7.084 7.978 -0.894 RESID 41 (G): N 113.322 113.322 107.057 6.265 RESID 41 (G): CA 47.145 47.145 44.525 2.620 RESID 41 (G): H 8.992 8.992 8.290 0.702 N HA C CA CB H RESID 6 (T): 5.754 0.299 ----- -0.874 2.518 -0.152 RESID 7 (C): -0.455 0.164 ----- -3.743 10.205 0.356 RESID 8 (S): 2.326 -0.285 ----- 1.105 1.107 0.305 RESID 9 (L): -0.304 0.029 ----- 0.795 1.139 -0.131 RESID 10 (G): 6.195 ----- ----- 0.860 ----- 0.376 RESID 11 (Y): 2.000 -0.454 ----- 0.144 -1.055 0.663 RESID 12 (F): 5.000 -0.004 ----- 0.458 0.927 0.585 RESID 13 (P): ----- 0.474 ----- -0.314 -0.702 ----- RESID 14 (C): -0.273 0.387 ----- -4.219 14.196 0.613 RESID 15 (G): 3.051 ----- ----- 0.499 ----- 0.736 RESID 16 (N): 1.883 0.067 ----- -0.056 0.767 1.025 RESID 17 (I): 1.575 0.404 ----- -1.702 -0.244 0.619 RESID 18 (T): 9.245 0.010 ----- 1.444 1.720 0.367 RESID 19 (K): 2.296 0.175 ----- -1.083 2.834 0.494 RESID 20 (C): -2.530 0.537 ----- -2.745 17.810 0.103 RESID 21 (I): -0.282 -0.142 ----- 0.757 -0.199 0.196 RESID 22 (P): ----- -0.597 ----- 1.451 0.714 ----- RESID 23 (Q): -4.124 -0.191 ----- -0.377 -0.083 0.105 RESID 24 (F): -6.152 0.532 ----- -2.010 -1.064 -0.997 RESID 25 (W): 1.382 0.385 ----- 0.716 0.299 0.061 RESID 26 (R): 5.607 -0.239 ----- 1.369 -1.322 0.132 RESID 27 (C): 0.846 0.559 ----- -3.796 11.516 -0.136 RESID 28 (D): -0.364 0.298 ----- -1.760 0.856 1.171 RESID 29 (G): 1.855 ----- ----- 1.366 ----- 1.188 RESID 30 (Q): -0.138 -0.033 ----- -0.369 -0.823 -0.951 RESID 31 (V): 6.456 -0.035 ----- 2.169 -0.050 0.779 RESID 32 (D): 10.856 0.614 ----- 0.317 5.342 2.454 RESID 33 (C): 2.207 0.730 ----- -6.263 15.129 0.056 RESID 34 (D): ----- -0.499 ----- 2.367 -0.434 ----- RESID 35 (N): -2.317 0.014 ----- -0.405 -0.687 -0.152 RESID 36 (G): -2.438 ----- ----- 0.934 ----- -0.023 RESID 37 (S): 1.368 -0.410 ----- 3.724 -0.344 0.011 RESID 38 (D): -3.720 -0.186 ----- 0.606 0.465 1.071 RESID 39 (E): -0.126 0.269 ----- -0.226 2.597 -1.165 RESID 40 (Q): 1.530 0.050 ----- 0.138 3.857 -0.894 RESID 41 (G): 6.265 ----- ----- 2.620 ----- 0.702 DATA CS_STAT_INFO N RMS: 4.077 ppm Count: 34 Average Difference: -1.736 +/- 3.744 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 42 Average Difference: -0.076 +/- 0.355 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: 2.026 ppm Count: 37 Average Difference: 0.128 +/- 2.050 ppm DATA CS_STAT_INFO CB RMS: 5.765 ppm Count: 32 Average Difference: -2.715 +/- 5.167 ppm DATA CS_STAT_INFO HN RMS: 0.753 ppm Count: 34 Average Difference: -0.292 +/- 0.704 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 119.665 2.405 RESID 5 (V): HA 4.199 4.199 4.232 -0.033 RESID 5 (V): CA 62.696 62.696 61.554 1.142 RESID 5 (V): CB 33.858 33.858 33.480 0.378 RESID 5 (V): H 8.246 8.246 7.562 0.684 RESID 6 (T): N 119.169 119.169 116.233 2.936 RESID 6 (T): HA 4.376 4.376 4.317 0.058 RESID 6 (T): CA 61.781 61.781 62.512 -0.731 RESID 6 (T): CB 70.908 70.908 68.605 2.303 RESID 6 (T): H 8.243 8.243 8.538 -0.295 RESID 7 (C): N 121.405 121.405 119.548 1.857 RESID 7 (C): HA 4.824 4.824 4.461 0.363 RESID 7 (C): CA 53.218 53.218 58.086 -4.868 RESID 7 (C): CB 41.125 41.125 27.751 13.374 RESID 7 (C): H 8.656 8.656 7.891 0.764 RESID 8 (S): N 118.316 118.316 114.352 3.964 RESID 8 (S): HA 4.349 4.349 4.579 -0.230 RESID 8 (S): CA 58.967 58.967 57.891 1.076 RESID 8 (S): CB 64.571 64.571 63.674 0.897 RESID 8 (S): H 8.574 8.574 8.190 0.384 RESID 9 (L): N 121.658 121.658 121.930 -0.272 RESID 9 (L): HA 4.230 4.230 4.309 -0.079 RESID 9 (L): CA 57.704 57.704 56.672 1.032 RESID 9 (L): CB 42.300 42.300 41.605 0.695 RESID 9 (L): H 8.260 8.260 8.321 -0.061 RESID 10 (G): N 112.236 112.236 106.432 5.804 RESID 10 (G): CA 45.669 45.669 44.817 0.852 RESID 10 (G): H 9.031 9.031 8.659 0.372 RESID 11 (Y): N 121.166 121.166 119.148 2.018 RESID 11 (Y): HA 5.066 5.066 5.517 -0.451 RESID 11 (Y): CA 57.285 57.285 57.008 0.277 RESID 11 (Y): CB 41.830 41.830 43.139 -1.309 RESID 11 (Y): H 8.335 8.335 7.696 0.639 RESID 12 (F): N 121.724 121.724 117.281 4.443 RESID 12 (F): HA 5.183 5.183 5.185 -0.002 RESID 12 (F): CA 54.843 54.843 54.627 0.216 RESID 12 (F): CB 41.740 41.740 40.469 1.271 RESID 12 (F): H 9.791 9.791 9.101 0.690 RESID 13 (P): HA 5.002 5.002 4.724 0.278 RESID 13 (P): CA 62.093 62.093 62.600 -0.507 RESID 13 (P): CB 32.637 32.637 33.457 -0.820 RESID 14 (C): N 117.951 117.951 117.215 0.736 RESID 14 (C): HA 4.897 4.897 4.776 0.121 RESID 14 (C): CA 55.375 55.375 58.895 -3.520 RESID 14 (C): CB 42.581 42.581 29.275 13.306 RESID 14 (C): H 8.630 8.630 8.460 0.170 RESID 15 (G): N 108.668 108.668 106.306 2.362 RESID 15 (G): CA 45.735 45.735 45.486 0.249 RESID 15 (G): H 8.372 8.372 8.112 0.260 RESID 16 (N): N 121.627 121.627 119.004 2.623 RESID 16 (N): HA 4.533 4.533 4.606 -0.073 RESID 16 (N): CA 55.543 55.543 55.249 0.294 RESID 16 (N): CB 38.841 38.841 38.381 0.460 RESID 16 (N): H 9.709 9.709 8.536 1.173 RESID 17 (I): N 119.731 119.731 118.690 1.041 RESID 17 (I): HA 4.215 4.215 3.936 0.279 RESID 17 (I): CA 61.465 61.465 62.232 -0.767 RESID 17 (I): CB 37.913 37.913 37.612 0.301 RESID 17 (I): H 8.196 8.196 7.906 0.290 RESID 18 (T): N 117.836 117.836 108.457 9.379 RESID 18 (T): HA 3.985 3.985 3.891 0.094 RESID 18 (T): CA 64.041 64.041 62.740 1.301 RESID 18 (T): CB 69.529 69.529 66.884 2.645 RESID 18 (T): H 7.969 7.969 7.789 0.180 RESID 19 (K): N 124.340 124.340 121.508 2.832 RESID 19 (K): HA 4.468 4.468 4.071 0.397 RESID 19 (K): CA 56.099 56.099 57.532 -1.433 RESID 19 (K): CB 35.855 35.855 32.946 2.909 RESID 19 (K): H 8.271 8.271 7.845 0.426 RESID 20 (C): N 121.675 121.675 123.150 -1.475 RESID 20 (C): HA 5.203 5.203 4.518 0.685 RESID 20 (C): CA 55.367 55.367 58.147 -2.780 RESID 20 (C): CB 44.418 44.418 25.936 18.482 RESID 20 (C): H 8.543 8.543 8.537 0.006 RESID 21 (I): N 118.395 118.395 120.612 -2.217 RESID 21 (I): HA 4.690 4.690 4.865 -0.175 RESID 21 (I): CA 58.296 58.296 57.397 0.899 RESID 21 (I): CB 39.854 39.854 39.827 0.028 RESID 21 (I): H 9.070 9.070 8.859 0.211 RESID 22 (P): HA 3.311 3.311 3.947 -0.636 RESID 22 (P): CA 63.091 63.091 61.567 1.524 RESID 22 (P): CB 32.303 32.303 31.588 0.715 RESID 23 (Q): N 120.837 120.837 124.755 -3.918 RESID 23 (Q): HA 3.914 3.914 4.173 -0.259 RESID 23 (Q): CA 59.429 59.429 59.758 -0.329 RESID 23 (Q): CB 28.229 28.229 28.369 -0.140 RESID 23 (Q): H 8.285 8.285 8.148 0.137 RESID 24 (F): N 112.558 112.558 117.901 -5.343 RESID 24 (F): HA 4.783 4.783 4.268 0.515 RESID 24 (F): CA 58.205 58.205 60.517 -2.312 RESID 24 (F): CB 37.991 37.991 38.901 -0.910 RESID 24 (F): H 7.218 7.218 8.270 -1.052 RESID 25 (W): N 118.981 118.981 117.507 1.474 RESID 25 (W): HA 5.263 5.263 5.178 0.085 RESID 25 (W): CA 55.831 55.831 55.507 0.324 RESID 25 (W): CB 28.913 28.913 28.227 0.686 RESID 25 (W): H 7.925 7.925 7.839 0.086 RESID 26 (R): N 126.158 126.158 120.417 5.741 RESID 26 (R): HA 4.415 4.415 5.019 -0.604 RESID 26 (R): CA 56.965 56.965 55.614 1.351 RESID 26 (R): CB 30.716 30.716 30.824 -0.108 RESID 26 (R): H 8.126 8.126 7.857 0.269 RESID 27 (C): N 123.356 123.356 123.060 0.296 RESID 27 (C): HA 4.840 4.840 4.498 0.342 RESID 27 (C): CA 56.090 56.090 60.037 -3.947 RESID 27 (C): CB 36.380 36.380 25.282 11.098 RESID 27 (C): H 8.927 8.927 9.096 -0.169 RESID 28 (D): N 120.779 120.779 120.214 0.565 RESID 28 (D): HA 4.865 4.865 4.680 0.185 RESID 28 (D): CA 52.819 52.819 52.479 0.340 RESID 28 (D): CB 42.189 42.189 40.058 2.131 RESID 28 (D): H 9.642 9.642 8.101 1.541 RESID 29 (G): N 111.028 111.028 108.792 2.236 RESID 29 (G): CA 46.113 46.113 45.992 0.121 RESID 29 (G): H 9.361 9.361 8.185 1.176 RESID 30 (Q): N 118.561 118.561 118.785 -0.224 RESID 30 (Q): HA 4.570 4.570 4.514 0.056 RESID 30 (Q): CA 53.953 53.953 54.273 -0.320 RESID 30 (Q): CB 31.253 31.253 30.914 0.339 RESID 30 (Q): H 7.513 7.513 8.225 -0.712 RESID 31 (V): N 129.747 129.747 122.188 7.559 RESID 31 (V): HA 3.949 3.949 3.924 0.025 RESID 31 (V): CA 65.173 65.173 62.671 2.502 RESID 31 (V): CB 31.503 31.503 31.087 0.416 RESID 31 (V): H 9.403 9.403 8.626 0.777 RESID 32 (D): N 130.844 130.844 119.558 11.286 RESID 32 (D): HA 4.859 4.859 4.268 0.591 RESID 32 (D): CA 56.636 56.636 56.306 0.330 RESID 32 (D): CB 45.816 45.816 40.374 5.441 RESID 32 (D): H 10.474 10.474 8.249 2.225 RESID 33 (C): N 118.607 118.607 118.322 0.285 RESID 33 (C): HA 4.984 4.984 4.351 0.633 RESID 33 (C): CA 54.411 54.411 59.910 -5.499 RESID 33 (C): CB 43.130 43.130 27.871 15.259 RESID 33 (C): H 8.231 8.231 8.252 -0.021 RESID 34 (D): HA 4.283 4.283 4.332 -0.049 RESID 34 (D): CA 57.651 57.651 56.738 0.913 RESID 34 (D): CB 40.574 40.574 40.783 -0.209 RESID 35 (N): N 114.357 114.357 113.007 1.350 RESID 35 (N): HA 4.796 4.796 4.781 0.015 RESID 35 (N): CA 52.031 52.031 52.185 -0.155 RESID 35 (N): CB 38.525 38.525 37.767 0.758 RESID 35 (N): H 7.842 7.842 8.104 -0.262 RESID 36 (G): N 106.237 106.237 108.414 -2.177 RESID 36 (G): CA 46.895 46.895 46.406 0.489 RESID 36 (G): H 8.269 8.269 7.971 0.298 RESID 37 (S): N 115.105 115.105 114.847 0.258 RESID 37 (S): HA 4.026 4.026 4.294 -0.268 RESID 37 (S): CA 62.619 62.619 59.767 2.852 RESID 37 (S): CB 63.494 63.494 63.494 -0.000 RESID 37 (S): H 7.900 7.900 7.820 0.080 RESID 38 (D): N 116.663 116.663 119.640 -2.977 RESID 38 (D): HA 4.437 4.437 4.630 -0.193 RESID 38 (D): CA 56.398 56.398 56.120 0.278 RESID 38 (D): CB 41.045 41.045 40.943 0.102 RESID 38 (D): H 9.737 9.737 8.855 0.882 RESID 39 (E): N 116.396 116.396 117.677 -1.281 RESID 39 (E): HA 4.866 4.866 4.639 0.227 RESID 39 (E): CA 54.774 54.774 55.106 -0.332 RESID 39 (E): CB 30.374 30.374 28.121 2.253 RESID 39 (E): H 7.511 7.511 7.632 -0.121 RESID 40 (Q): N 119.983 119.983 118.165 1.818 RESID 40 (Q): HA 4.535 4.535 4.505 0.030 RESID 40 (Q): CA 55.371 55.371 56.330 -0.959 RESID 40 (Q): CB 30.705 30.705 29.335 1.370 RESID 40 (Q): H 7.084 7.084 7.835 -0.751 RESID 41 (G): N 113.322 113.322 107.387 5.935 RESID 41 (G): CA 47.145 47.145 45.240 1.905 RESID 41 (G): H 8.992 8.992 8.631 0.361 N HA C CA CB H RESID 6 (T): 2.936 0.058 ----- -0.731 2.303 -0.295 RESID 7 (C): 1.857 0.363 ----- -4.868 13.374 0.764 RESID 8 (S): 3.964 -0.230 ----- 1.076 0.897 0.384 RESID 9 (L): -0.272 -0.079 ----- 1.032 0.695 -0.061 RESID 10 (G): 5.804 ----- ----- 0.852 ----- 0.372 RESID 11 (Y): 2.018 -0.451 ----- 0.277 -1.309 0.639 RESID 12 (F): 4.443 -0.002 ----- 0.216 1.271 0.690 RESID 13 (P): ----- 0.278 ----- -0.507 -0.820 ----- RESID 14 (C): 0.736 0.121 ----- -3.520 13.306 0.170 RESID 15 (G): 2.362 ----- ----- 0.249 ----- 0.260 RESID 16 (N): 2.623 -0.073 ----- 0.294 0.460 1.173 RESID 17 (I): 1.041 0.279 ----- -0.767 0.301 0.290 RESID 18 (T): 9.379 0.094 ----- 1.301 2.645 0.180 RESID 19 (K): 2.832 0.397 ----- -1.433 2.909 0.426 RESID 20 (C): -1.475 0.685 ----- -2.780 18.482 0.006 RESID 21 (I): -2.217 -0.175 ----- 0.899 0.028 0.211 RESID 22 (P): ----- -0.636 ----- 1.524 0.715 ----- RESID 23 (Q): -3.918 -0.259 ----- -0.329 -0.140 0.137 RESID 24 (F): -5.343 0.515 ----- -2.312 -0.910 -1.052 RESID 25 (W): 1.474 0.085 ----- 0.324 0.686 0.086 RESID 26 (R): 5.741 -0.604 ----- 1.351 -0.108 0.269 RESID 27 (C): 0.296 0.342 ----- -3.947 11.098 -0.169 RESID 28 (D): 0.565 0.185 ----- 0.340 2.131 1.541 RESID 29 (G): 2.236 ----- ----- 0.121 ----- 1.176 RESID 30 (Q): -0.224 0.056 ----- -0.320 0.339 -0.712 RESID 31 (V): 7.559 0.025 ----- 2.502 0.416 0.777 RESID 32 (D): 11.286 0.591 ----- 0.330 5.441 2.225 RESID 33 (C): 0.285 0.633 ----- -5.499 15.259 -0.021 RESID 34 (D): ----- -0.049 ----- 0.913 -0.209 ----- RESID 35 (N): 1.350 0.015 ----- -0.155 0.758 -0.262 RESID 36 (G): -2.177 ----- ----- 0.489 ----- 0.298 RESID 37 (S): 0.258 -0.268 ----- 2.852 -0.000 0.080 RESID 38 (D): -2.977 -0.193 ----- 0.278 0.102 0.882 RESID 39 (E): -1.281 0.227 ----- -0.332 2.253 -0.121 RESID 40 (Q): 1.818 0.030 ----- -0.959 1.370 -0.751 RESID 41 (G): 5.935 ----- ----- 1.905 ----- 0.361 DATA CS_STAT_INFO N RMS: 3.960 ppm Count: 34 Average Difference: -1.803 +/- 3.578 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 42 Average Difference: -0.049 +/- 0.342 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: 1.877 ppm Count: 37 Average Difference: 0.221 +/- 1.890 ppm DATA CS_STAT_INFO CB RMS: 5.926 ppm Count: 32 Average Difference: -2.941 +/- 5.227 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 34 Average Difference: -0.313 +/- 0.640 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (V): N 122.070 122.070 119.241 2.829 RESID 5 (V): HA 4.199 4.199 3.705 0.494 RESID 5 (V): CA 62.696 62.696 63.440 -0.744 RESID 5 (V): CB 33.858 33.858 31.601 2.257 RESID 5 (V): H 8.246 8.246 8.090 0.156 RESID 6 (T): N 119.169 119.169 118.860 0.309 RESID 6 (T): HA 4.376 4.376 4.692 -0.316 RESID 6 (T): CA 61.781 61.781 61.392 0.390 RESID 6 (T): CB 70.908 70.908 70.732 0.176 RESID 6 (T): H 8.243 8.243 8.399 -0.156 RESID 7 (C): N 121.405 121.405 124.129 -2.724 RESID 7 (C): HA 4.824 4.824 4.879 -0.055 RESID 7 (C): CA 53.218 53.218 58.025 -4.807 RESID 7 (C): CB 41.125 41.125 29.678 11.447 RESID 7 (C): H 8.656 8.656 8.563 0.093 RESID 8 (S): N 118.316 118.316 114.977 3.339 RESID 8 (S): HA 4.349 4.349 4.779 -0.430 RESID 8 (S): CA 58.967 58.967 57.779 1.188 RESID 8 (S): CB 64.571 64.571 63.862 0.709 RESID 8 (S): H 8.574 8.574 8.162 0.412 RESID 9 (L): N 121.658 121.658 118.965 2.693 RESID 9 (L): HA 4.230 4.230 4.694 -0.464 RESID 9 (L): CA 57.704 57.704 55.902 1.802 RESID 9 (L): CB 42.300 42.300 41.659 0.641 RESID 9 (L): H 8.260 8.260 8.383 -0.123 RESID 10 (G): N 112.236 112.236 106.036 6.200 RESID 10 (G): CA 45.669 45.669 44.938 0.731 RESID 10 (G): H 9.031 9.031 8.383 0.648 RESID 11 (Y): N 121.166 121.166 118.537 2.629 RESID 11 (Y): HA 5.066 5.066 5.630 -0.564 RESID 11 (Y): CA 57.285 57.285 56.698 0.587 RESID 11 (Y): CB 41.830 41.830 42.880 -1.050 RESID 11 (Y): H 8.335 8.335 7.435 0.900 RESID 12 (F): N 121.724 121.724 114.953 6.771 RESID 12 (F): HA 5.183 5.183 5.173 0.010 RESID 12 (F): CA 54.843 54.843 54.546 0.297 RESID 12 (F): CB 41.740 41.740 40.499 1.241 RESID 12 (F): H 9.791 9.791 9.106 0.685 RESID 13 (P): HA 5.002 5.002 4.668 0.334 RESID 13 (P): CA 62.093 62.093 62.608 -0.515 RESID 13 (P): CB 32.637 32.637 33.401 -0.764 RESID 14 (C): N 117.951 117.951 118.643 -0.692 RESID 14 (C): HA 4.897 4.897 4.693 0.204 RESID 14 (C): CA 55.375 55.375 60.547 -5.172 RESID 14 (C): CB 42.581 42.581 28.273 14.308 RESID 14 (C): H 8.630 8.630 8.344 0.286 RESID 15 (G): N 108.668 108.668 106.666 2.002 RESID 15 (G): CA 45.735 45.735 45.267 0.468 RESID 15 (G): H 8.372 8.372 7.914 0.458 RESID 16 (N): N 121.627 121.627 118.865 2.762 RESID 16 (N): HA 4.533 4.533 4.460 0.073 RESID 16 (N): CA 55.543 55.543 55.313 0.230 RESID 16 (N): CB 38.841 38.841 38.041 0.800 RESID 16 (N): H 9.709 9.709 8.402 1.307 RESID 17 (I): N 119.731 119.731 119.259 0.472 RESID 17 (I): HA 4.215 4.215 3.911 0.304 RESID 17 (I): CA 61.465 61.465 62.871 -1.406 RESID 17 (I): CB 37.913 37.913 37.831 0.082 RESID 17 (I): H 8.196 8.196 7.859 0.337 RESID 18 (T): N 117.836 117.836 109.778 8.058 RESID 18 (T): HA 3.985 3.985 4.070 -0.085 RESID 18 (T): CA 64.041 64.041 62.645 1.396 RESID 18 (T): CB 69.529 69.529 67.904 1.625 RESID 18 (T): H 7.969 7.969 7.677 0.292 RESID 19 (K): N 124.340 124.340 121.201 3.139 RESID 19 (K): HA 4.468 4.468 4.092 0.376 RESID 19 (K): CA 56.099 56.099 56.795 -0.696 RESID 19 (K): CB 35.855 35.855 33.180 2.675 RESID 19 (K): H 8.271 8.271 7.680 0.591 RESID 20 (C): N 121.675 121.675 124.314 -2.639 RESID 20 (C): HA 5.203 5.203 4.448 0.755 RESID 20 (C): CA 55.367 55.367 58.397 -3.030 RESID 20 (C): CB 44.418 44.418 25.485 18.933 RESID 20 (C): H 8.543 8.543 8.600 -0.057 RESID 21 (I): N 118.395 118.395 121.515 -3.120 RESID 21 (I): HA 4.690 4.690 4.854 -0.164 RESID 21 (I): CA 58.296 58.296 57.501 0.795 RESID 21 (I): CB 39.854 39.854 39.248 0.606 RESID 21 (I): H 9.070 9.070 8.880 0.190 RESID 22 (P): HA 3.311 3.311 3.961 -0.650 RESID 22 (P): CA 63.091 63.091 61.832 1.259 RESID 22 (P): CB 32.303 32.303 31.688 0.615 RESID 23 (Q): N 120.837 120.837 124.713 -3.876 RESID 23 (Q): HA 3.914 3.914 4.111 -0.197 RESID 23 (Q): CA 59.429 59.429 59.707 -0.278 RESID 23 (Q): CB 28.229 28.229 28.320 -0.091 RESID 23 (Q): H 8.285 8.285 8.390 -0.105 RESID 24 (F): N 112.558 112.558 117.890 -5.332 RESID 24 (F): HA 4.783 4.783 4.256 0.527 RESID 24 (F): CA 58.205 58.205 60.395 -2.190 RESID 24 (F): CB 37.991 37.991 39.107 -1.116 RESID 24 (F): H 7.218 7.218 8.213 -0.995 RESID 25 (W): N 118.981 118.981 117.519 1.462 RESID 25 (W): HA 5.263 5.263 5.007 0.256 RESID 25 (W): CA 55.831 55.831 55.725 0.106 RESID 25 (W): CB 28.913 28.913 28.291 0.622 RESID 25 (W): H 7.925 7.925 7.871 0.054 RESID 26 (R): N 126.158 126.158 120.613 5.545 RESID 26 (R): HA 4.415 4.415 4.613 -0.198 RESID 26 (R): CA 56.965 56.965 55.281 1.684 RESID 26 (R): CB 30.716 30.716 31.851 -1.135 RESID 26 (R): H 8.126 8.126 7.909 0.217 RESID 27 (C): N 123.356 123.356 125.040 -1.684 RESID 27 (C): HA 4.840 4.840 4.281 0.559 RESID 27 (C): CA 56.090 56.090 59.895 -3.805 RESID 27 (C): CB 36.380 36.380 25.447 10.933 RESID 27 (C): H 8.927 8.927 9.247 -0.320 RESID 28 (D): N 120.779 120.779 121.606 -0.827 RESID 28 (D): HA 4.865 4.865 4.665 0.200 RESID 28 (D): CA 52.819 52.819 54.347 -1.528 RESID 28 (D): CB 42.189 42.189 41.472 0.716 RESID 28 (D): H 9.642 9.642 8.531 1.111 RESID 29 (G): N 111.028 111.028 108.731 2.297 RESID 29 (G): CA 46.113 46.113 44.463 1.650 RESID 29 (G): H 9.361 9.361 8.136 1.226 RESID 30 (Q): N 118.561 118.561 118.937 -0.376 RESID 30 (Q): HA 4.570 4.570 4.593 -0.023 RESID 30 (Q): CA 53.953 53.953 54.643 -0.690 RESID 30 (Q): CB 31.253 31.253 32.694 -1.442 RESID 30 (Q): H 7.513 7.513 8.173 -0.660 RESID 31 (V): N 129.747 129.747 121.551 8.196 RESID 31 (V): HA 3.949 3.949 4.018 -0.069 RESID 31 (V): CA 65.173 65.173 62.236 2.937 RESID 31 (V): CB 31.503 31.503 31.498 0.005 RESID 31 (V): H 9.403 9.403 8.485 0.918 RESID 32 (D): N 130.844 130.844 120.630 10.214 RESID 32 (D): HA 4.859 4.859 4.218 0.641 RESID 32 (D): CA 56.636 56.636 56.474 0.162 RESID 32 (D): CB 45.816 45.816 40.399 5.417 RESID 32 (D): H 10.474 10.474 7.946 2.528 RESID 33 (C): N 118.607 118.607 118.642 -0.035 RESID 33 (C): HA 4.984 4.984 4.281 0.703 RESID 33 (C): CA 54.411 54.411 59.819 -5.408 RESID 33 (C): CB 43.130 43.130 27.373 15.757 RESID 33 (C): H 8.231 8.231 8.569 -0.338 RESID 34 (D): HA 4.283 4.283 4.383 -0.100 RESID 34 (D): CA 57.651 57.651 56.964 0.687 RESID 34 (D): CB 40.574 40.574 41.006 -0.432 RESID 35 (N): N 114.357 114.357 112.931 1.426 RESID 35 (N): HA 4.796 4.796 4.779 0.017 RESID 35 (N): CA 52.031 52.031 52.403 -0.372 RESID 35 (N): CB 38.525 38.525 37.800 0.726 RESID 35 (N): H 7.842 7.842 7.921 -0.079 RESID 36 (G): N 106.237 106.237 108.692 -2.455 RESID 36 (G): CA 46.895 46.895 46.391 0.504 RESID 36 (G): H 8.269 8.269 8.253 0.016 RESID 37 (S): N 115.105 115.105 114.975 0.130 RESID 37 (S): HA 4.026 4.026 4.204 -0.178 RESID 37 (S): CA 62.619 62.619 60.801 1.818 RESID 37 (S): CB 63.494 63.494 63.395 0.099 RESID 37 (S): H 7.900 7.900 7.774 0.126 RESID 38 (D): N 116.663 116.663 117.753 -1.090 RESID 38 (D): HA 4.437 4.437 4.512 -0.075 RESID 38 (D): CA 56.398 56.398 56.200 0.198 RESID 38 (D): CB 41.045 41.045 39.739 1.306 RESID 38 (D): H 9.737 9.737 8.874 0.863 RESID 39 (E): N 116.396 116.396 118.002 -1.606 RESID 39 (E): HA 4.866 4.866 4.647 0.219 RESID 39 (E): CA 54.774 54.774 54.801 -0.027 RESID 39 (E): CB 30.374 30.374 28.349 2.025 RESID 39 (E): H 7.511 7.511 7.663 -0.152 RESID 40 (Q): N 119.983 119.983 119.558 0.425 RESID 40 (Q): HA 4.535 4.535 4.581 -0.046 RESID 40 (Q): CA 55.371 55.371 55.692 -0.321 RESID 40 (Q): CB 30.705 30.705 29.026 1.679 RESID 40 (Q): H 7.084 7.084 8.106 -1.022 RESID 41 (G): N 113.322 113.322 107.472 5.850 RESID 41 (G): CA 47.145 47.145 44.645 2.500 RESID 41 (G): H 8.992 8.992 8.460 0.532 N HA C CA CB H RESID 6 (T): 0.309 -0.316 ----- 0.390 0.176 -0.156 RESID 7 (C): -2.724 -0.055 ----- -4.807 11.447 0.093 RESID 8 (S): 3.339 -0.430 ----- 1.188 0.709 0.412 RESID 9 (L): 2.693 -0.464 ----- 1.802 0.641 -0.123 RESID 10 (G): 6.200 ----- ----- 0.731 ----- 0.648 RESID 11 (Y): 2.629 -0.564 ----- 0.587 -1.050 0.900 RESID 12 (F): 6.771 0.010 ----- 0.297 1.241 0.685 RESID 13 (P): ----- 0.334 ----- -0.515 -0.764 ----- RESID 14 (C): -0.692 0.204 ----- -5.172 14.308 0.286 RESID 15 (G): 2.002 ----- ----- 0.468 ----- 0.458 RESID 16 (N): 2.762 0.073 ----- 0.230 0.800 1.307 RESID 17 (I): 0.472 0.304 ----- -1.406 0.082 0.337 RESID 18 (T): 8.058 -0.085 ----- 1.396 1.625 0.292 RESID 19 (K): 3.139 0.376 ----- -0.696 2.675 0.591 RESID 20 (C): -2.639 0.755 ----- -3.030 18.933 -0.057 RESID 21 (I): -3.120 -0.164 ----- 0.795 0.606 0.190 RESID 22 (P): ----- -0.650 ----- 1.259 0.615 ----- RESID 23 (Q): -3.876 -0.197 ----- -0.278 -0.091 -0.105 RESID 24 (F): -5.332 0.527 ----- -2.190 -1.116 -0.995 RESID 25 (W): 1.462 0.256 ----- 0.106 0.622 0.054 RESID 26 (R): 5.545 -0.198 ----- 1.684 -1.135 0.217 RESID 27 (C): -1.684 0.559 ----- -3.805 10.933 -0.320 RESID 28 (D): -0.827 0.200 ----- -1.528 0.716 1.111 RESID 29 (G): 2.297 ----- ----- 1.650 ----- 1.226 RESID 30 (Q): -0.376 -0.023 ----- -0.690 -1.442 -0.660 RESID 31 (V): 8.196 -0.069 ----- 2.937 0.005 0.918 RESID 32 (D): 10.214 0.641 ----- 0.162 5.417 2.528 RESID 33 (C): -0.035 0.703 ----- -5.408 15.757 -0.338 RESID 34 (D): ----- -0.100 ----- 0.687 -0.432 ----- RESID 35 (N): 1.426 0.017 ----- -0.372 0.726 -0.079 RESID 36 (G): -2.455 ----- ----- 0.504 ----- 0.016 RESID 37 (S): 0.130 -0.178 ----- 1.818 0.099 0.126 RESID 38 (D): -1.090 -0.075 ----- 0.198 1.306 0.863 RESID 39 (E): -1.606 0.219 ----- -0.027 2.025 -0.152 RESID 40 (Q): 0.425 -0.046 ----- -0.321 1.679 -1.022 RESID 41 (G): 5.850 ----- ----- 2.500 ----- 0.532 DATA CS_STAT_INFO N RMS: 3.956 ppm Count: 34 Average Difference: -1.479 +/- 3.724 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 42 Average Difference: -0.051 +/- 0.370 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: 2.005 ppm Count: 37 Average Difference: 0.259 +/- 2.015 ppm DATA CS_STAT_INFO CB RMS: 5.934 ppm Count: 32 Average Difference: -2.793 +/- 5.319 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 34 Average Difference: -0.292 +/- 0.683 ppm