For BMRB entry 17958: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 121.969 -0.592 RESID 2 (Y): HA 4.585 4.585 4.577 0.008 RESID 2 (Y): C 174.972 174.972 175.862 -0.890 RESID 2 (Y): CA 58.119 58.119 56.833 1.286 RESID 2 (Y): CB 38.965 38.965 37.386 1.579 RESID 2 (Y): H 8.202 8.202 8.481 -0.279 RESID 3 (Y): N 122.159 122.159 124.813 -2.654 RESID 3 (Y): HA 4.522 4.522 4.480 0.042 RESID 3 (Y): C 175.832 175.832 175.386 0.446 RESID 3 (Y): CA 58.105 58.105 57.568 0.537 RESID 3 (Y): CB 38.683 38.683 36.261 2.422 RESID 3 (Y): H 7.680 7.680 8.161 -0.481 RESID 4 (G): N 106.493 106.493 108.501 -2.008 RESID 4 (G): C 173.959 173.959 173.855 0.104 RESID 4 (G): CA 45.733 45.733 44.400 1.333 RESID 4 (G): H 6.940 6.940 7.537 -0.597 RESID 5 (N): N 117.075 117.075 118.935 -1.860 RESID 5 (N): HA 4.724 4.724 4.647 0.077 RESID 5 (N): C 176.312 176.312 176.426 -0.114 RESID 5 (N): CA 54.293 54.293 54.775 -0.482 RESID 5 (N): CB 38.349 38.349 38.730 -0.381 RESID 5 (N): H 7.973 7.973 8.751 -0.778 RESID 6 (G): N 107.279 107.279 106.470 0.809 RESID 6 (G): C 175.528 175.528 175.604 -0.076 RESID 6 (G): CA 46.523 46.523 44.841 1.682 RESID 6 (G): H 8.279 8.279 8.174 0.105 RESID 7 (V): N 121.566 121.566 118.559 3.007 RESID 7 (V): HA 3.842 3.842 3.963 -0.121 RESID 7 (V): C 177.059 177.059 176.345 0.714 RESID 7 (V): CA 65.594 65.594 64.588 1.006 RESID 7 (V): CB 32.023 32.023 31.842 0.181 RESID 7 (V): H 7.835 7.835 8.056 -0.221 RESID 8 (H): N 117.806 117.806 119.968 -2.162 RESID 8 (H): HA 4.526 4.526 4.521 0.005 RESID 8 (H): C 176.479 176.479 177.732 -1.253 RESID 8 (H): CA 57.952 57.952 58.907 -0.955 RESID 8 (H): CB 28.351 28.351 30.075 -1.724 RESID 8 (H): H 8.093 8.093 8.524 -0.431 RESID 9 (L): N 120.856 120.856 119.825 1.031 RESID 9 (L): HA 4.234 4.234 4.250 -0.016 RESID 9 (L): C 178.449 178.449 178.121 0.328 RESID 9 (L): CA 57.781 57.781 57.243 0.538 RESID 9 (L): CB 42.254 42.254 42.116 0.138 RESID 9 (L): H 8.255 8.255 8.245 0.010 RESID 10 (T): N 113.948 113.948 116.682 -2.734 RESID 10 (T): HA 4.194 4.194 3.995 0.199 RESID 10 (T): C 175.671 175.671 176.564 -0.893 RESID 10 (T): CA 65.157 65.157 67.019 -1.862 RESID 10 (T): CB 69.850 69.850 68.620 1.230 RESID 10 (T): H 8.008 8.008 7.642 0.366 RESID 11 (K): N 120.215 120.215 120.515 -0.300 RESID 11 (K): HA 4.182 4.182 4.041 0.141 RESID 11 (K): C 178.448 178.448 178.644 -0.196 RESID 11 (K): CA 59.104 59.104 58.546 0.558 RESID 11 (K): CB 32.165 32.165 31.952 0.213 RESID 11 (K): H 8.312 8.312 7.583 0.729 RESID 12 (S): N 114.597 114.597 114.338 0.259 RESID 12 (S): HA 4.318 4.318 4.227 0.091 RESID 12 (S): C 175.635 175.635 175.422 0.213 RESID 12 (S): CA 61.156 61.156 60.264 0.892 RESID 12 (S): CB 63.074 63.074 64.202 -1.128 RESID 12 (S): H 8.068 8.068 7.766 0.302 RESID 13 (G): N 109.563 109.563 107.936 1.627 RESID 13 (G): C 175.776 175.776 173.777 1.999 RESID 13 (G): CA 46.571 46.571 45.354 1.217 RESID 13 (G): H 8.216 8.216 7.780 0.436 RESID 14 (L): N 121.346 121.346 120.551 0.795 RESID 14 (L): HA 4.312 4.312 4.314 -0.002 RESID 14 (L): C 178.624 178.624 177.710 0.914 RESID 14 (L): CA 57.484 57.484 58.236 -0.752 RESID 14 (L): CB 42.061 42.061 41.574 0.487 RESID 14 (L): H 8.173 8.173 7.821 0.352 RESID 15 (S): N 113.795 113.795 116.141 -2.346 RESID 15 (S): HA 4.385 4.385 4.192 0.193 RESID 15 (S): C 175.964 175.964 176.653 -0.689 RESID 15 (S): CA 61.201 61.201 61.854 -0.653 RESID 15 (S): CB 63.397 63.397 62.297 1.101 RESID 15 (S): H 7.945 7.945 8.392 -0.447 RESID 16 (V): N 121.965 121.965 121.408 0.557 RESID 16 (V): HA 3.992 3.992 3.843 0.149 RESID 16 (V): C 177.176 177.176 177.039 0.137 RESID 16 (V): CA 65.419 65.419 64.336 1.083 RESID 16 (V): CB 32.014 32.014 31.609 0.405 RESID 16 (V): H 7.913 7.913 7.820 0.093 RESID 17 (N): N 118.754 118.754 118.973 -0.219 RESID 17 (N): HA 4.632 4.632 4.542 0.090 RESID 17 (N): C 176.930 176.930 177.222 -0.292 RESID 17 (N): CA 55.856 55.856 56.683 -0.827 RESID 17 (N): CB 38.635 38.635 38.899 -0.264 RESID 17 (N): H 8.001 8.001 8.491 -0.490 RESID 18 (W): N 120.811 120.811 121.141 -0.330 RESID 18 (W): HA 4.475 4.475 4.512 -0.037 RESID 18 (W): C 177.778 177.778 178.533 -0.755 RESID 18 (W): CA 60.637 60.637 60.239 0.399 RESID 18 (W): CB 28.840 28.840 29.729 -0.889 RESID 18 (W): H 8.408 8.408 8.501 -0.093 RESID 19 (G): N 105.598 105.598 105.633 -0.035 RESID 19 (G): C 177.037 177.037 175.933 1.104 RESID 19 (G): CA 47.213 47.213 47.104 0.109 RESID 19 (G): H 8.395 8.395 8.402 -0.007 RESID 20 (E): N 121.656 121.656 122.584 -0.928 RESID 20 (E): HA 4.153 4.153 4.101 0.052 RESID 20 (E): C 177.792 177.792 178.608 -0.816 RESID 20 (E): CA 59.098 59.098 59.019 0.079 RESID 20 (E): CB 27.926 27.926 29.687 -1.761 RESID 20 (E): H 8.345 8.345 7.721 0.624 RESID 21 (A): N 122.688 122.688 122.266 0.422 RESID 21 (A): HA 4.106 4.106 4.126 -0.020 RESID 21 (A): C 180.552 180.552 179.587 0.965 RESID 21 (A): CA 55.330 55.330 54.808 0.522 RESID 21 (A): CB 17.453 17.453 18.293 -0.840 RESID 21 (A): H 8.065 8.065 7.730 0.335 RESID 22 (F): N 119.865 119.865 119.003 0.862 RESID 22 (F): HA 4.166 4.166 4.149 0.017 RESID 22 (F): C 177.877 177.877 177.237 0.640 RESID 22 (F): CA 61.103 61.103 61.526 -0.423 RESID 22 (F): CB 38.986 38.986 39.501 -0.515 RESID 22 (F): H 8.856 8.856 8.270 0.586 RESID 23 (S): N 113.333 113.333 115.872 -2.539 RESID 23 (S): HA 4.112 4.112 4.031 0.081 RESID 23 (S): C 177.301 177.301 176.586 0.715 RESID 23 (S): CA 61.555 61.555 62.383 -0.827 RESID 23 (S): CB 63.024 63.024 63.055 -0.031 RESID 23 (S): H 8.238 8.238 7.984 0.254 RESID 24 (A): N 125.834 125.834 122.678 3.156 RESID 24 (A): HA 4.157 4.157 4.024 0.133 RESID 24 (A): C 180.136 180.136 179.466 0.670 RESID 24 (A): CA 55.571 55.571 54.426 1.145 RESID 24 (A): CB 17.420 17.420 18.328 -0.908 RESID 24 (A): H 8.437 8.437 7.432 1.005 RESID 25 (G): N 106.183 106.183 106.783 -0.600 RESID 25 (G): C 175.966 175.966 176.067 -0.101 RESID 25 (G): CA 47.104 47.104 46.691 0.413 RESID 25 (G): H 8.038 8.038 7.519 0.519 RESID 26 (V): N 120.836 120.836 121.943 -1.107 RESID 26 (V): HA 3.648 3.648 3.442 0.206 RESID 26 (V): C 178.038 178.038 177.150 0.888 RESID 26 (V): CA 66.569 66.569 66.947 -0.378 RESID 26 (V): CB 31.556 31.556 31.065 0.491 RESID 26 (V): H 8.093 8.093 7.929 0.164 RESID 27 (H): N 115.116 115.116 118.771 -3.655 RESID 27 (H): HA 4.222 4.222 4.331 -0.109 RESID 27 (H): C 176.446 176.446 177.644 -1.198 RESID 27 (H): CA 59.703 59.703 60.011 -0.308 RESID 27 (H): CB 27.495 27.495 29.768 -2.273 RESID 27 (H): H 8.005 8.005 7.616 0.389 RESID 28 (R): N 119.021 119.021 119.070 -0.049 RESID 28 (R): HA 4.145 4.145 4.129 0.016 RESID 28 (R): C 178.390 178.390 178.532 -0.142 RESID 28 (R): CA 59.211 59.211 58.690 0.521 RESID 28 (R): CB 29.503 29.503 29.723 -0.220 RESID 28 (R): H 8.090 8.090 7.513 0.577 RESID 29 (L): N 120.208 120.208 119.008 1.200 RESID 29 (L): HA 4.157 4.157 4.005 0.152 RESID 29 (L): C 179.176 179.176 178.660 0.516 RESID 29 (L): CA 57.446 57.446 57.629 -0.183 RESID 29 (L): CB 42.046 42.046 41.764 0.282 RESID 29 (L): H 8.057 8.057 7.758 0.299 RESID 30 (A): N 120.604 120.604 120.798 -0.194 RESID 30 (A): HA 4.197 4.197 4.038 0.159 RESID 30 (A): C 178.350 178.350 178.895 -0.545 RESID 30 (A): CA 53.843 53.843 54.579 -0.736 RESID 30 (A): CB 17.833 17.833 18.848 -1.015 RESID 30 (A): H 8.242 8.242 8.122 0.120 RESID 31 (N): N 114.606 114.606 117.437 -2.831 RESID 31 (N): HA 4.758 4.758 4.773 -0.015 RESID 31 (N): C 175.996 175.996 174.610 1.386 RESID 31 (N): CA 53.339 53.339 53.599 -0.260 RESID 31 (N): CB 39.096 39.096 37.634 1.462 RESID 31 (N): H 7.798 7.798 8.086 -0.288 RESID 32 (G): N 106.804 106.804 108.418 -1.614 RESID 32 (G): C 174.824 174.824 174.409 0.415 RESID 32 (G): CA 45.902 45.902 45.256 0.646 RESID 32 (G): H 8.021 8.021 7.697 0.324 RESID 33 (G): N 107.126 107.126 112.121 -4.995 RESID 33 (G): C 173.800 173.800 174.857 -1.057 RESID 33 (G): CA 45.412 45.412 45.860 -0.448 RESID 33 (G): H 8.156 8.156 7.839 0.317 RESID 34 (N): N 116.972 116.972 119.280 -2.308 RESID 34 (N): HA 4.739 4.739 4.702 0.037 RESID 34 (N): C 175.053 175.053 174.146 0.907 RESID 34 (N): CA 53.170 53.170 53.334 -0.164 RESID 34 (N): CB 38.857 38.857 39.597 -0.740 RESID 34 (N): H 7.777 7.777 8.310 -0.533 RESID 35 (G): N 106.758 106.758 105.656 1.102 RESID 35 (G): C 173.201 173.201 173.228 -0.027 RESID 35 (G): CA 45.065 45.065 44.530 0.535 RESID 35 (G): H 7.875 7.875 8.072 -0.197 RESID 36 (F): N 118.486 118.486 119.272 -0.786 RESID 36 (F): HA 4.580 4.580 5.029 -0.449 RESID 36 (F): C 174.925 174.925 175.716 -0.791 RESID 36 (F): CA 57.975 57.975 56.786 1.188 RESID 36 (F): CB 39.542 39.542 39.145 0.397 RESID 36 (F): H 7.537 7.537 8.474 -0.937 N HA C CA CB H RESID 3 (Y): -2.654 0.042 0.446 0.537 2.422 -0.481 RESID 4 (G): -2.008 ----- 0.104 1.333 ----- -0.597 RESID 5 (N): -1.860 0.077 -0.114 -0.482 -0.381 -0.778 RESID 6 (G): 0.809 ----- -0.076 1.682 ----- 0.105 RESID 7 (V): 3.007 -0.121 0.714 1.006 0.181 -0.221 RESID 8 (H): -2.162 0.005 -1.253 -0.955 -1.724 -0.431 RESID 9 (L): 1.031 -0.016 0.328 0.538 0.138 0.010 RESID 10 (T): -2.734 0.199 -0.893 -1.862 1.230 0.366 RESID 11 (K): -0.300 0.141 -0.196 0.558 0.213 0.729 RESID 12 (S): 0.259 0.091 0.213 0.892 -1.128 0.302 RESID 13 (G): 1.627 ----- 1.999 1.217 ----- 0.436 RESID 14 (L): 0.795 -0.002 0.914 -0.752 0.487 0.352 RESID 15 (S): -2.346 0.193 -0.689 -0.653 1.101 -0.447 RESID 16 (V): 0.557 0.149 0.137 1.083 0.405 0.093 RESID 17 (N): -0.219 0.090 -0.292 -0.827 -0.264 -0.490 RESID 18 (W): -0.330 -0.037 -0.755 0.399 -0.889 -0.093 RESID 19 (G): -0.035 ----- 1.104 0.109 ----- -0.007 RESID 20 (E): -0.928 0.052 -0.816 0.079 -1.761 0.624 RESID 21 (A): 0.422 -0.020 0.965 0.522 -0.840 0.335 RESID 22 (F): 0.862 0.017 0.640 -0.423 -0.515 0.586 RESID 23 (S): -2.539 0.081 0.715 -0.827 -0.031 0.254 RESID 24 (A): 3.156 0.133 0.670 1.145 -0.908 1.005 RESID 25 (G): -0.600 ----- -0.101 0.413 ----- 0.519 RESID 26 (V): -1.107 0.206 0.888 -0.378 0.491 0.164 RESID 27 (H): -3.655 -0.109 -1.198 -0.308 -2.273 0.389 RESID 28 (R): -0.049 0.016 -0.142 0.521 -0.220 0.577 RESID 29 (L): 1.200 0.152 0.516 -0.183 0.282 0.299 RESID 30 (A): -0.194 0.159 -0.545 -0.736 -1.015 0.120 RESID 31 (N): -2.831 -0.015 1.386 -0.260 1.462 -0.288 RESID 32 (G): -1.614 ----- 0.415 0.646 ----- 0.324 RESID 33 (G): -4.995 ----- -1.057 -0.448 ----- 0.317 RESID 34 (N): -2.308 0.037 0.907 -0.164 -0.740 -0.533 RESID 35 (G): 1.102 ----- -0.027 0.535 ----- -0.197 RESID 36 (F): -0.786 -0.449 -0.791 1.188 0.397 -0.937 DATA CS_STAT_INFO N RMS: 1.886 ppm Count: 35 Average Difference: 0.629 +/- 1.804 ppm DATA CS_STAT_INFO HA RMS: 0.163 ppm Count: 41 Average Difference: -0.060 +/- 0.153 ppm DATA CS_STAT_INFO C RMS: 0.788 ppm Count: 35 Average Difference: -0.092 +/- 0.794 ppm DATA CS_STAT_INFO CA RMS: 0.831 ppm Count: 35 Average Difference: -0.184 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 27 Average Difference: 0.085 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 35 Average Difference: -0.061 +/- 0.460 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 121.407 -0.030 RESID 2 (Y): HA 4.585 4.585 4.515 0.070 RESID 2 (Y): C 174.972 174.972 176.116 -1.144 RESID 2 (Y): CA 58.119 58.119 57.261 0.858 RESID 2 (Y): CB 38.965 38.965 39.322 -0.357 RESID 2 (Y): H 8.202 8.202 7.725 0.477 RESID 3 (Y): N 122.159 122.159 124.718 -2.559 RESID 3 (Y): HA 4.522 4.522 4.445 0.077 RESID 3 (Y): C 175.832 175.832 175.455 0.377 RESID 3 (Y): CA 58.105 58.105 57.671 0.434 RESID 3 (Y): CB 38.683 38.683 36.782 1.901 RESID 3 (Y): H 7.680 7.680 8.000 -0.320 RESID 4 (G): N 106.493 106.493 110.879 -4.386 RESID 4 (G): C 173.959 173.959 174.428 -0.469 RESID 4 (G): CA 45.733 45.733 44.549 1.184 RESID 4 (G): H 6.940 6.940 7.897 -0.957 RESID 5 (N): N 117.075 117.075 124.946 -7.871 RESID 5 (N): HA 4.724 4.724 4.717 0.007 RESID 5 (N): C 176.312 176.312 175.444 0.868 RESID 5 (N): CA 54.293 54.293 53.181 1.112 RESID 5 (N): CB 38.349 38.349 38.148 0.201 RESID 5 (N): H 7.973 7.973 8.677 -0.704 RESID 6 (G): N 107.279 107.279 112.526 -5.247 RESID 6 (G): C 175.528 175.528 174.425 1.103 RESID 6 (G): CA 46.523 46.523 45.005 1.518 RESID 6 (G): H 8.279 8.279 8.125 0.154 RESID 7 (V): N 121.566 121.566 122.498 -0.932 RESID 7 (V): HA 3.842 3.842 3.811 0.031 RESID 7 (V): C 177.059 177.059 176.673 0.386 RESID 7 (V): CA 65.594 65.594 64.405 1.189 RESID 7 (V): CB 32.023 32.023 32.450 -0.427 RESID 7 (V): H 7.835 7.835 8.289 -0.454 RESID 8 (H): N 117.806 117.806 116.400 1.406 RESID 8 (H): HA 4.526 4.526 4.436 0.090 RESID 8 (H): C 176.479 176.479 177.081 -0.602 RESID 8 (H): CA 57.952 57.952 58.204 -0.252 RESID 8 (H): CB 28.351 28.351 29.230 -0.879 RESID 8 (H): H 8.093 8.093 8.317 -0.224 RESID 9 (L): N 120.856 120.856 119.128 1.728 RESID 9 (L): HA 4.234 4.234 3.852 0.382 RESID 9 (L): C 178.449 178.449 177.754 0.695 RESID 9 (L): CA 57.781 57.781 57.101 0.680 RESID 9 (L): CB 42.254 42.254 41.519 0.735 RESID 9 (L): H 8.255 8.255 7.650 0.605 RESID 10 (T): N 113.948 113.948 115.419 -1.471 RESID 10 (T): HA 4.194 4.194 3.945 0.249 RESID 10 (T): C 175.671 175.671 176.257 -0.586 RESID 10 (T): CA 65.157 65.157 66.784 -1.627 RESID 10 (T): CB 69.850 69.850 68.684 1.166 RESID 10 (T): H 8.008 8.008 7.248 0.760 RESID 11 (K): N 120.215 120.215 120.227 -0.012 RESID 11 (K): HA 4.182 4.182 4.174 0.008 RESID 11 (K): C 178.448 178.448 179.108 -0.660 RESID 11 (K): CA 59.104 59.104 58.509 0.595 RESID 11 (K): CB 32.165 32.165 32.120 0.045 RESID 11 (K): H 8.312 8.312 7.817 0.495 RESID 12 (S): N 114.597 114.597 113.373 1.224 RESID 12 (S): HA 4.318 4.318 4.303 0.015 RESID 12 (S): C 175.635 175.635 174.734 0.901 RESID 12 (S): CA 61.156 61.156 60.005 1.151 RESID 12 (S): CB 63.074 63.074 63.997 -0.923 RESID 12 (S): H 8.068 8.068 8.136 -0.068 RESID 13 (G): N 109.563 109.563 108.541 1.022 RESID 13 (G): C 175.776 175.776 174.310 1.466 RESID 13 (G): CA 46.571 46.571 44.725 1.846 RESID 13 (G): H 8.216 8.216 7.378 0.838 RESID 14 (L): N 121.346 121.346 119.877 1.469 RESID 14 (L): HA 4.312 4.312 4.182 0.130 RESID 14 (L): C 178.624 178.624 177.553 1.071 RESID 14 (L): CA 57.484 57.484 57.549 -0.065 RESID 14 (L): CB 42.061 42.061 41.456 0.605 RESID 14 (L): H 8.173 8.173 8.453 -0.280 RESID 15 (S): N 113.795 113.795 115.986 -2.191 RESID 15 (S): HA 4.385 4.385 4.229 0.156 RESID 15 (S): C 175.964 175.964 176.394 -0.430 RESID 15 (S): CA 61.201 61.201 61.530 -0.329 RESID 15 (S): CB 63.397 63.397 62.551 0.846 RESID 15 (S): H 7.945 7.945 8.299 -0.354 RESID 16 (V): N 121.965 121.965 121.606 0.359 RESID 16 (V): HA 3.992 3.992 3.924 0.068 RESID 16 (V): C 177.176 177.176 177.472 -0.296 RESID 16 (V): CA 65.419 65.419 64.385 1.034 RESID 16 (V): CB 32.014 32.014 31.553 0.461 RESID 16 (V): H 7.913 7.913 8.106 -0.193 RESID 17 (N): N 118.754 118.754 118.627 0.127 RESID 17 (N): HA 4.632 4.632 4.556 0.076 RESID 17 (N): C 176.930 176.930 177.371 -0.441 RESID 17 (N): CA 55.856 55.856 56.789 -0.934 RESID 17 (N): CB 38.635 38.635 38.632 0.003 RESID 17 (N): H 8.001 8.001 8.692 -0.691 RESID 18 (W): N 120.811 120.811 122.543 -1.732 RESID 18 (W): HA 4.475 4.475 4.430 0.045 RESID 18 (W): C 177.778 177.778 177.962 -0.184 RESID 18 (W): CA 60.637 60.637 60.244 0.393 RESID 18 (W): CB 28.840 28.840 29.952 -1.112 RESID 18 (W): H 8.408 8.408 7.872 0.536 RESID 19 (G): N 105.598 105.598 105.874 -0.276 RESID 19 (G): C 177.037 177.037 176.197 0.840 RESID 19 (G): CA 47.213 47.213 47.361 -0.148 RESID 19 (G): H 8.395 8.395 8.027 0.368 RESID 20 (E): N 121.656 121.656 122.005 -0.349 RESID 20 (E): HA 4.153 4.153 4.078 0.075 RESID 20 (E): C 177.792 177.792 178.741 -0.949 RESID 20 (E): CA 59.098 59.098 59.263 -0.165 RESID 20 (E): CB 27.926 27.926 29.572 -1.646 RESID 20 (E): H 8.345 8.345 7.691 0.654 RESID 21 (A): N 122.688 122.688 122.472 0.216 RESID 21 (A): HA 4.106 4.106 4.032 0.074 RESID 21 (A): C 180.552 180.552 179.458 1.094 RESID 21 (A): CA 55.330 55.330 54.733 0.597 RESID 21 (A): CB 17.453 17.453 18.119 -0.666 RESID 21 (A): H 8.065 8.065 7.897 0.168 RESID 22 (F): N 119.865 119.865 118.719 1.146 RESID 22 (F): HA 4.166 4.166 3.860 0.306 RESID 22 (F): C 177.877 177.877 177.326 0.551 RESID 22 (F): CA 61.103 61.103 61.273 -0.170 RESID 22 (F): CB 38.986 38.986 38.993 -0.007 RESID 22 (F): H 8.856 8.856 8.489 0.367 RESID 23 (S): N 113.333 113.333 115.103 -1.770 RESID 23 (S): HA 4.112 4.112 4.036 0.076 RESID 23 (S): C 177.301 177.301 176.530 0.771 RESID 23 (S): CA 61.555 61.555 61.827 -0.272 RESID 23 (S): CB 63.024 63.024 63.010 0.014 RESID 23 (S): H 8.238 8.238 7.818 0.420 RESID 24 (A): N 125.834 125.834 123.255 2.579 RESID 24 (A): HA 4.157 4.157 4.045 0.112 RESID 24 (A): C 180.136 180.136 180.004 0.132 RESID 24 (A): CA 55.571 55.571 54.678 0.893 RESID 24 (A): CB 17.420 17.420 18.180 -0.760 RESID 24 (A): H 8.437 8.437 7.355 1.082 RESID 25 (G): N 106.183 106.183 107.164 -0.981 RESID 25 (G): C 175.966 175.966 176.162 -0.196 RESID 25 (G): CA 47.104 47.104 46.949 0.155 RESID 25 (G): H 8.038 8.038 7.718 0.320 RESID 26 (V): N 120.836 120.836 122.111 -1.275 RESID 26 (V): HA 3.648 3.648 3.565 0.083 RESID 26 (V): C 178.038 178.038 177.232 0.806 RESID 26 (V): CA 66.569 66.569 66.751 -0.182 RESID 26 (V): CB 31.556 31.556 31.103 0.453 RESID 26 (V): H 8.093 8.093 7.696 0.397 RESID 27 (H): N 115.116 115.116 119.397 -4.281 RESID 27 (H): HA 4.222 4.222 4.286 -0.064 RESID 27 (H): C 176.446 176.446 177.555 -1.109 RESID 27 (H): CA 59.703 59.703 60.342 -0.639 RESID 27 (H): CB 27.495 27.495 30.091 -2.596 RESID 27 (H): H 8.005 8.005 8.050 -0.045 RESID 28 (R): N 119.021 119.021 119.460 -0.439 RESID 28 (R): HA 4.145 4.145 4.197 -0.052 RESID 28 (R): C 178.390 178.390 179.393 -1.003 RESID 28 (R): CA 59.211 59.211 57.993 1.218 RESID 28 (R): CB 29.503 29.503 29.517 -0.014 RESID 28 (R): H 8.090 8.090 7.515 0.575 RESID 29 (L): N 120.208 120.208 119.950 0.258 RESID 29 (L): HA 4.157 4.157 4.021 0.136 RESID 29 (L): C 179.176 179.176 178.624 0.552 RESID 29 (L): CA 57.446 57.446 57.562 -0.116 RESID 29 (L): CB 42.046 42.046 41.853 0.193 RESID 29 (L): H 8.057 8.057 7.921 0.136 RESID 30 (A): N 120.604 120.604 118.768 1.836 RESID 30 (A): HA 4.197 4.197 4.121 0.076 RESID 30 (A): C 178.350 178.350 177.568 0.782 RESID 30 (A): CA 53.843 53.843 53.731 0.112 RESID 30 (A): CB 17.833 17.833 19.017 -1.184 RESID 30 (A): H 8.242 8.242 7.599 0.643 RESID 31 (N): N 114.606 114.606 117.042 -2.436 RESID 31 (N): HA 4.758 4.758 4.736 0.022 RESID 31 (N): C 175.996 175.996 174.677 1.319 RESID 31 (N): CA 53.339 53.339 53.480 -0.141 RESID 31 (N): CB 39.096 39.096 39.319 -0.223 RESID 31 (N): H 7.798 7.798 7.589 0.209 RESID 32 (G): N 106.804 106.804 111.536 -4.732 RESID 32 (G): C 174.824 174.824 173.910 0.914 RESID 32 (G): CA 45.902 45.902 45.176 0.726 RESID 32 (G): H 8.021 8.021 8.614 -0.593 RESID 33 (G): N 107.126 107.126 107.822 -0.696 RESID 33 (G): C 173.800 173.800 174.293 -0.493 RESID 33 (G): CA 45.412 45.412 44.928 0.484 RESID 33 (G): H 8.156 8.156 8.511 -0.355 RESID 34 (N): N 116.972 116.972 118.922 -1.950 RESID 34 (N): HA 4.739 4.739 4.770 -0.031 RESID 34 (N): C 175.053 175.053 175.638 -0.585 RESID 34 (N): CA 53.170 53.170 52.460 0.710 RESID 34 (N): CB 38.857 38.857 39.099 -0.242 RESID 34 (N): H 7.777 7.777 7.938 -0.161 RESID 35 (G): N 106.758 106.758 107.599 -0.841 RESID 35 (G): C 173.201 173.201 173.615 -0.414 RESID 35 (G): CA 45.065 45.065 45.105 -0.040 RESID 35 (G): H 7.875 7.875 8.749 -0.874 RESID 36 (F): N 118.486 118.486 122.955 -4.469 RESID 36 (F): HA 4.580 4.580 4.617 -0.037 RESID 36 (F): C 174.925 174.925 175.770 -0.845 RESID 36 (F): CA 57.975 57.975 58.584 -0.610 RESID 36 (F): CB 39.542 39.542 39.804 -0.262 RESID 36 (F): H 7.537 7.537 8.666 -1.129 N HA C CA CB H RESID 3 (Y): -2.559 0.077 0.377 0.434 1.901 -0.320 RESID 4 (G): -4.386 ----- -0.469 1.184 ----- -0.957 RESID 5 (N): -7.871 0.007 0.868 1.112 0.201 -0.704 RESID 6 (G): -5.247 ----- 1.103 1.518 ----- 0.154 RESID 7 (V): -0.932 0.031 0.386 1.189 -0.427 -0.454 RESID 8 (H): 1.406 0.090 -0.602 -0.252 -0.879 -0.224 RESID 9 (L): 1.728 0.382 0.695 0.680 0.735 0.605 RESID 10 (T): -1.471 0.249 -0.586 -1.627 1.166 0.760 RESID 11 (K): -0.012 0.008 -0.660 0.595 0.045 0.495 RESID 12 (S): 1.224 0.015 0.901 1.151 -0.923 -0.068 RESID 13 (G): 1.022 ----- 1.466 1.846 ----- 0.838 RESID 14 (L): 1.469 0.130 1.071 -0.065 0.605 -0.280 RESID 15 (S): -2.191 0.156 -0.430 -0.329 0.846 -0.354 RESID 16 (V): 0.359 0.068 -0.296 1.034 0.461 -0.193 RESID 17 (N): 0.127 0.076 -0.441 -0.934 0.003 -0.691 RESID 18 (W): -1.732 0.045 -0.184 0.393 -1.112 0.536 RESID 19 (G): -0.276 ----- 0.840 -0.148 ----- 0.368 RESID 20 (E): -0.349 0.075 -0.949 -0.165 -1.646 0.654 RESID 21 (A): 0.216 0.074 1.094 0.597 -0.666 0.168 RESID 22 (F): 1.146 0.306 0.551 -0.170 -0.007 0.367 RESID 23 (S): -1.770 0.076 0.771 -0.272 0.014 0.420 RESID 24 (A): 2.579 0.112 0.132 0.893 -0.760 1.082 RESID 25 (G): -0.981 ----- -0.196 0.155 ----- 0.320 RESID 26 (V): -1.275 0.083 0.806 -0.182 0.453 0.397 RESID 27 (H): -4.281 -0.064 -1.109 -0.639 -2.596 -0.045 RESID 28 (R): -0.439 -0.052 -1.003 1.218 -0.014 0.575 RESID 29 (L): 0.258 0.136 0.552 -0.116 0.193 0.136 RESID 30 (A): 1.836 0.076 0.782 0.112 -1.184 0.643 RESID 31 (N): -2.436 0.022 1.319 -0.141 -0.223 0.209 RESID 32 (G): -4.732 ----- 0.914 0.726 ----- -0.593 RESID 33 (G): -0.696 ----- -0.493 0.484 ----- -0.355 RESID 34 (N): -1.950 -0.031 -0.585 0.710 -0.242 -0.161 RESID 35 (G): -0.841 ----- -0.414 -0.040 ----- -0.874 RESID 36 (F): -4.469 -0.037 -0.845 -0.610 -0.262 -1.129 DATA CS_STAT_INFO N RMS: 2.536 ppm Count: 35 Average Difference: 1.073 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 41 Average Difference: -0.043 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.786 ppm Count: 35 Average Difference: -0.121 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 0.805 ppm Count: 35 Average Difference: -0.320 +/- 0.750 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 27 Average Difference: 0.173 +/- 0.909 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 35 Average Difference: -0.052 +/- 0.556 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 120.003 1.374 RESID 2 (Y): HA 4.585 4.585 4.707 -0.122 RESID 2 (Y): C 174.972 174.972 175.721 -0.749 RESID 2 (Y): CA 58.119 58.119 56.630 1.489 RESID 2 (Y): CB 38.965 38.965 39.725 -0.760 RESID 2 (Y): H 8.202 8.202 8.381 -0.179 RESID 3 (Y): N 122.159 122.159 119.589 2.570 RESID 3 (Y): HA 4.522 4.522 4.801 -0.279 RESID 3 (Y): C 175.832 175.832 175.603 0.229 RESID 3 (Y): CA 58.105 58.105 57.843 0.262 RESID 3 (Y): CB 38.683 38.683 38.713 -0.030 RESID 3 (Y): H 7.680 7.680 8.448 -0.768 RESID 4 (G): N 106.493 106.493 108.325 -1.832 RESID 4 (G): C 173.959 173.959 173.022 0.937 RESID 4 (G): CA 45.733 45.733 44.351 1.382 RESID 4 (G): H 6.940 6.940 7.218 -0.278 RESID 5 (N): N 117.075 117.075 118.861 -1.786 RESID 5 (N): HA 4.724 4.724 4.663 0.061 RESID 5 (N): C 176.312 176.312 174.288 2.024 RESID 5 (N): CA 54.293 54.293 53.971 0.322 RESID 5 (N): CB 38.349 38.349 38.775 -0.426 RESID 5 (N): H 7.973 7.973 8.459 -0.486 RESID 6 (G): N 107.279 107.279 111.812 -4.533 RESID 6 (G): C 175.528 175.528 174.187 1.341 RESID 6 (G): CA 46.523 46.523 45.667 0.856 RESID 6 (G): H 8.279 8.279 7.906 0.373 RESID 7 (V): N 121.566 121.566 121.166 0.400 RESID 7 (V): HA 3.842 3.842 3.912 -0.070 RESID 7 (V): C 177.059 177.059 176.527 0.532 RESID 7 (V): CA 65.594 65.594 64.180 1.414 RESID 7 (V): CB 32.023 32.023 32.522 -0.499 RESID 7 (V): H 7.835 7.835 8.194 -0.359 RESID 8 (H): N 117.806 117.806 119.407 -1.601 RESID 8 (H): HA 4.526 4.526 4.497 0.029 RESID 8 (H): C 176.479 176.479 177.536 -1.057 RESID 8 (H): CA 57.952 57.952 58.586 -0.634 RESID 8 (H): CB 28.351 28.351 30.005 -1.654 RESID 8 (H): H 8.093 8.093 8.265 -0.172 RESID 9 (L): N 120.856 120.856 118.655 2.201 RESID 9 (L): HA 4.234 4.234 4.030 0.204 RESID 9 (L): C 178.449 178.449 177.827 0.622 RESID 9 (L): CA 57.781 57.781 57.143 0.638 RESID 9 (L): CB 42.254 42.254 41.733 0.521 RESID 9 (L): H 8.255 8.255 8.261 -0.006 RESID 10 (T): N 113.948 113.948 115.588 -1.640 RESID 10 (T): HA 4.194 4.194 3.965 0.229 RESID 10 (T): C 175.671 175.671 176.301 -0.630 RESID 10 (T): CA 65.157 65.157 66.909 -1.752 RESID 10 (T): CB 69.850 69.850 68.771 1.079 RESID 10 (T): H 8.008 8.008 7.325 0.682 RESID 11 (K): N 120.215 120.215 121.162 -0.947 RESID 11 (K): HA 4.182 4.182 4.096 0.086 RESID 11 (K): C 178.448 178.448 179.041 -0.593 RESID 11 (K): CA 59.104 59.104 58.678 0.426 RESID 11 (K): CB 32.165 32.165 32.327 -0.161 RESID 11 (K): H 8.312 8.312 7.814 0.498 RESID 12 (S): N 114.597 114.597 112.334 2.263 RESID 12 (S): HA 4.318 4.318 4.143 0.175 RESID 12 (S): C 175.635 175.635 174.806 0.829 RESID 12 (S): CA 61.156 61.156 60.002 1.154 RESID 12 (S): CB 63.074 63.074 63.520 -0.446 RESID 12 (S): H 8.068 8.068 8.027 0.041 RESID 13 (G): N 109.563 109.563 107.122 2.441 RESID 13 (G): C 175.776 175.776 174.714 1.062 RESID 13 (G): CA 46.571 46.571 44.816 1.755 RESID 13 (G): H 8.216 8.216 7.384 0.832 RESID 14 (L): N 121.346 121.346 119.631 1.715 RESID 14 (L): HA 4.312 4.312 4.216 0.096 RESID 14 (L): C 178.624 178.624 177.643 0.981 RESID 14 (L): CA 57.484 57.484 57.955 -0.471 RESID 14 (L): CB 42.061 42.061 41.639 0.422 RESID 14 (L): H 8.173 8.173 8.346 -0.173 RESID 15 (S): N 113.795 113.795 115.604 -1.809 RESID 15 (S): HA 4.385 4.385 4.205 0.180 RESID 15 (S): C 175.964 175.964 176.475 -0.511 RESID 15 (S): CA 61.201 61.201 61.423 -0.223 RESID 15 (S): CB 63.397 63.397 62.064 1.333 RESID 15 (S): H 7.945 7.945 8.217 -0.272 RESID 16 (V): N 121.965 121.965 121.872 0.093 RESID 16 (V): HA 3.992 3.992 3.863 0.129 RESID 16 (V): C 177.176 177.176 177.140 0.036 RESID 16 (V): CA 65.419 65.419 64.403 1.016 RESID 16 (V): CB 32.014 32.014 31.661 0.353 RESID 16 (V): H 7.913 7.913 7.765 0.148 RESID 17 (N): N 118.754 118.754 118.366 0.388 RESID 17 (N): HA 4.632 4.632 4.778 -0.146 RESID 17 (N): C 176.930 176.930 177.071 -0.141 RESID 17 (N): CA 55.856 55.856 56.385 -0.529 RESID 17 (N): CB 38.635 38.635 38.562 0.073 RESID 17 (N): H 8.001 8.001 8.715 -0.714 RESID 18 (W): N 120.811 120.811 121.916 -1.105 RESID 18 (W): HA 4.475 4.475 4.397 0.078 RESID 18 (W): C 177.778 177.778 178.061 -0.283 RESID 18 (W): CA 60.637 60.637 62.043 -1.406 RESID 18 (W): CB 28.840 28.840 29.305 -0.465 RESID 18 (W): H 8.408 8.408 7.885 0.523 RESID 19 (G): N 105.598 105.598 105.257 0.341 RESID 19 (G): C 177.037 177.037 176.168 0.869 RESID 19 (G): CA 47.213 47.213 47.083 0.130 RESID 19 (G): H 8.395 8.395 8.428 -0.033 RESID 20 (E): N 121.656 121.656 122.296 -0.640 RESID 20 (E): HA 4.153 4.153 4.057 0.096 RESID 20 (E): C 177.792 177.792 179.026 -1.234 RESID 20 (E): CA 59.098 59.098 59.037 0.061 RESID 20 (E): CB 27.926 27.926 29.638 -1.712 RESID 20 (E): H 8.345 8.345 7.606 0.739 RESID 21 (A): N 122.688 122.688 122.259 0.429 RESID 21 (A): HA 4.106 4.106 4.117 -0.011 RESID 21 (A): C 180.552 180.552 179.461 1.091 RESID 21 (A): CA 55.330 55.330 54.793 0.537 RESID 21 (A): CB 17.453 17.453 18.217 -0.764 RESID 21 (A): H 8.065 8.065 8.354 -0.289 RESID 22 (F): N 119.865 119.865 119.223 0.642 RESID 22 (F): HA 4.166 4.166 4.089 0.077 RESID 22 (F): C 177.877 177.877 177.294 0.583 RESID 22 (F): CA 61.103 61.103 61.410 -0.307 RESID 22 (F): CB 38.986 38.986 39.307 -0.321 RESID 22 (F): H 8.856 8.856 8.137 0.719 RESID 23 (S): N 113.333 113.333 114.810 -1.477 RESID 23 (S): HA 4.112 4.112 4.062 0.050 RESID 23 (S): C 177.301 177.301 176.604 0.697 RESID 23 (S): CA 61.555 61.555 61.684 -0.129 RESID 23 (S): CB 63.024 63.024 63.045 -0.021 RESID 23 (S): H 8.238 8.238 8.021 0.217 RESID 24 (A): N 125.834 125.834 123.778 2.056 RESID 24 (A): HA 4.157 4.157 4.068 0.089 RESID 24 (A): C 180.136 180.136 179.475 0.661 RESID 24 (A): CA 55.571 55.571 55.003 0.568 RESID 24 (A): CB 17.420 17.420 18.264 -0.844 RESID 24 (A): H 8.437 8.437 7.545 0.892 RESID 25 (G): N 106.183 106.183 107.137 -0.954 RESID 25 (G): C 175.966 175.966 176.202 -0.236 RESID 25 (G): CA 47.104 47.104 47.085 0.019 RESID 25 (G): H 8.038 8.038 7.623 0.415 RESID 26 (V): N 120.836 120.836 122.401 -1.565 RESID 26 (V): HA 3.648 3.648 3.467 0.181 RESID 26 (V): C 178.038 178.038 177.387 0.651 RESID 26 (V): CA 66.569 66.569 67.024 -0.455 RESID 26 (V): CB 31.556 31.556 30.955 0.601 RESID 26 (V): H 8.093 8.093 7.455 0.638 RESID 27 (H): N 115.116 115.116 119.782 -4.666 RESID 27 (H): HA 4.222 4.222 4.186 0.036 RESID 27 (H): C 176.446 176.446 177.753 -1.307 RESID 27 (H): CA 59.703 59.703 59.720 -0.017 RESID 27 (H): CB 27.495 27.495 30.161 -2.666 RESID 27 (H): H 8.005 8.005 7.936 0.069 RESID 28 (R): N 119.021 119.021 118.725 0.296 RESID 28 (R): HA 4.145 4.145 3.971 0.174 RESID 28 (R): C 178.390 178.390 178.608 -0.218 RESID 28 (R): CA 59.211 59.211 57.869 1.342 RESID 28 (R): CB 29.503 29.503 29.639 -0.136 RESID 28 (R): H 8.090 8.090 7.695 0.395 RESID 29 (L): N 120.208 120.208 119.605 0.603 RESID 29 (L): HA 4.157 4.157 3.901 0.256 RESID 29 (L): C 179.176 179.176 178.961 0.215 RESID 29 (L): CA 57.446 57.446 57.988 -0.542 RESID 29 (L): CB 42.046 42.046 41.688 0.358 RESID 29 (L): H 8.057 8.057 8.093 -0.036 RESID 30 (A): N 120.604 120.604 120.259 0.345 RESID 30 (A): HA 4.197 4.197 4.022 0.175 RESID 30 (A): C 178.350 178.350 178.454 -0.104 RESID 30 (A): CA 53.843 53.843 54.493 -0.650 RESID 30 (A): CB 17.833 17.833 18.867 -1.034 RESID 30 (A): H 8.242 8.242 7.852 0.390 RESID 31 (N): N 114.606 114.606 117.492 -2.886 RESID 31 (N): HA 4.758 4.758 4.651 0.107 RESID 31 (N): C 175.996 175.996 175.017 0.979 RESID 31 (N): CA 53.339 53.339 52.261 1.078 RESID 31 (N): CB 39.096 39.096 36.998 2.098 RESID 31 (N): H 7.798 7.798 7.762 0.036 RESID 32 (G): N 106.804 106.804 111.735 -4.931 RESID 32 (G): C 174.824 174.824 173.933 0.891 RESID 32 (G): CA 45.902 45.902 45.187 0.715 RESID 32 (G): H 8.021 8.021 7.778 0.243 RESID 33 (G): N 107.126 107.126 113.353 -6.227 RESID 33 (G): C 173.800 173.800 173.241 0.559 RESID 33 (G): CA 45.412 45.412 44.487 0.925 RESID 33 (G): H 8.156 8.156 7.950 0.206 RESID 34 (N): N 116.972 116.972 121.379 -4.407 RESID 34 (N): HA 4.739 4.739 4.799 -0.060 RESID 34 (N): C 175.053 175.053 176.613 -1.560 RESID 34 (N): CA 53.170 53.170 52.657 0.513 RESID 34 (N): CB 38.857 38.857 38.925 -0.069 RESID 34 (N): H 7.777 7.777 7.910 -0.133 RESID 35 (G): N 106.758 106.758 113.424 -6.666 RESID 35 (G): C 173.201 173.201 174.474 -1.273 RESID 35 (G): CA 45.065 45.065 45.504 -0.439 RESID 35 (G): H 7.875 7.875 8.932 -1.057 RESID 36 (F): N 118.486 118.486 125.715 -7.229 RESID 36 (F): HA 4.580 4.580 4.716 -0.136 RESID 36 (F): C 174.925 174.925 175.127 -0.202 RESID 36 (F): CA 57.975 57.975 55.718 2.257 RESID 36 (F): CB 39.542 39.542 38.279 1.263 RESID 36 (F): H 7.537 7.537 7.849 -0.312 N HA C CA CB H RESID 3 (Y): 2.570 -0.279 0.229 0.262 -0.030 -0.768 RESID 4 (G): -1.832 ----- 0.937 1.382 ----- -0.278 RESID 5 (N): -1.786 0.061 2.024 0.322 -0.426 -0.486 RESID 6 (G): -4.533 ----- 1.341 0.856 ----- 0.373 RESID 7 (V): 0.400 -0.070 0.532 1.414 -0.499 -0.359 RESID 8 (H): -1.601 0.029 -1.057 -0.634 -1.654 -0.172 RESID 9 (L): 2.201 0.204 0.622 0.638 0.521 -0.006 RESID 10 (T): -1.640 0.229 -0.630 -1.752 1.079 0.682 RESID 11 (K): -0.947 0.086 -0.593 0.426 -0.161 0.498 RESID 12 (S): 2.263 0.175 0.829 1.154 -0.446 0.041 RESID 13 (G): 2.441 ----- 1.062 1.755 ----- 0.832 RESID 14 (L): 1.715 0.096 0.981 -0.471 0.422 -0.173 RESID 15 (S): -1.809 0.180 -0.511 -0.223 1.333 -0.272 RESID 16 (V): 0.093 0.129 0.036 1.016 0.353 0.148 RESID 17 (N): 0.388 -0.146 -0.141 -0.529 0.073 -0.714 RESID 18 (W): -1.105 0.078 -0.283 -1.406 -0.465 0.523 RESID 19 (G): 0.341 ----- 0.869 0.130 ----- -0.033 RESID 20 (E): -0.640 0.096 -1.234 0.061 -1.712 0.739 RESID 21 (A): 0.429 -0.011 1.091 0.537 -0.764 -0.289 RESID 22 (F): 0.642 0.077 0.583 -0.307 -0.321 0.719 RESID 23 (S): -1.477 0.050 0.697 -0.129 -0.021 0.217 RESID 24 (A): 2.056 0.089 0.661 0.568 -0.844 0.892 RESID 25 (G): -0.954 ----- -0.236 0.019 ----- 0.415 RESID 26 (V): -1.565 0.181 0.651 -0.455 0.601 0.638 RESID 27 (H): -4.666 0.036 -1.307 -0.017 -2.666 0.069 RESID 28 (R): 0.296 0.174 -0.218 1.342 -0.136 0.395 RESID 29 (L): 0.603 0.256 0.215 -0.542 0.358 -0.036 RESID 30 (A): 0.345 0.175 -0.104 -0.650 -1.034 0.390 RESID 31 (N): -2.886 0.107 0.979 1.078 2.098 0.036 RESID 32 (G): -4.931 ----- 0.891 0.715 ----- 0.243 RESID 33 (G): -6.227 ----- 0.559 0.925 ----- 0.206 RESID 34 (N): -4.407 -0.060 -1.560 0.513 -0.069 -0.133 RESID 35 (G): -6.666 ----- -1.273 -0.439 ----- -1.057 RESID 36 (F): -7.229 -0.136 -0.202 2.257 1.263 -0.312 DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 35 Average Difference: 1.107 +/- 2.675 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 41 Average Difference: -0.047 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 35 Average Difference: -0.163 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 35 Average Difference: -0.323 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 0.995 ppm Count: 27 Average Difference: 0.145 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 35 Average Difference: -0.080 +/- 0.471 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 119.298 2.079 RESID 2 (Y): HA 4.585 4.585 4.218 0.367 RESID 2 (Y): C 174.972 174.972 175.163 -0.191 RESID 2 (Y): CA 58.119 58.119 58.408 -0.289 RESID 2 (Y): CB 38.965 38.965 36.876 2.089 RESID 2 (Y): H 8.202 8.202 8.311 -0.109 RESID 3 (Y): N 122.159 122.159 122.934 -0.775 RESID 3 (Y): HA 4.522 4.522 4.544 -0.022 RESID 3 (Y): C 175.832 175.832 175.612 0.220 RESID 3 (Y): CA 58.105 58.105 56.471 1.634 RESID 3 (Y): CB 38.683 38.683 36.663 2.020 RESID 3 (Y): H 7.680 7.680 8.119 -0.439 RESID 4 (G): N 106.493 106.493 111.992 -5.499 RESID 4 (G): C 173.959 173.959 174.530 -0.571 RESID 4 (G): CA 45.733 45.733 45.184 0.549 RESID 4 (G): H 6.940 6.940 7.827 -0.887 RESID 5 (N): N 117.075 117.075 124.295 -7.220 RESID 5 (N): HA 4.724 4.724 4.185 0.539 RESID 5 (N): C 176.312 176.312 176.336 -0.024 RESID 5 (N): CA 54.293 54.293 52.913 1.380 RESID 5 (N): CB 38.349 38.349 38.361 -0.012 RESID 5 (N): H 7.973 7.973 8.098 -0.125 RESID 6 (G): N 107.279 107.279 109.437 -2.158 RESID 6 (G): C 175.528 175.528 175.280 0.248 RESID 6 (G): CA 46.523 46.523 45.185 1.337 RESID 6 (G): H 8.279 8.279 8.135 0.144 RESID 7 (V): N 121.566 121.566 117.555 4.011 RESID 7 (V): HA 3.842 3.842 3.670 0.172 RESID 7 (V): C 177.059 177.059 176.575 0.484 RESID 7 (V): CA 65.594 65.594 64.458 1.136 RESID 7 (V): CB 32.023 32.023 31.311 0.713 RESID 7 (V): H 7.835 7.835 7.671 0.164 RESID 8 (H): N 117.806 117.806 118.393 -0.587 RESID 8 (H): HA 4.526 4.526 4.356 0.170 RESID 8 (H): C 176.479 176.479 177.612 -1.133 RESID 8 (H): CA 57.952 57.952 59.048 -1.096 RESID 8 (H): CB 28.351 28.351 28.855 -0.504 RESID 8 (H): H 8.093 8.093 8.016 0.077 RESID 9 (L): N 120.856 120.856 119.309 1.547 RESID 9 (L): HA 4.234 4.234 4.097 0.137 RESID 9 (L): C 178.449 178.449 177.988 0.461 RESID 9 (L): CA 57.781 57.781 57.356 0.425 RESID 9 (L): CB 42.254 42.254 41.674 0.580 RESID 9 (L): H 8.255 8.255 8.087 0.168 RESID 10 (T): N 113.948 113.948 115.437 -1.489 RESID 10 (T): HA 4.194 4.194 3.768 0.426 RESID 10 (T): C 175.671 175.671 176.243 -0.572 RESID 10 (T): CA 65.157 65.157 66.697 -1.540 RESID 10 (T): CB 69.850 69.850 68.653 1.196 RESID 10 (T): H 8.008 8.008 7.223 0.785 RESID 11 (K): N 120.215 120.215 120.512 -0.297 RESID 11 (K): HA 4.182 4.182 4.094 0.088 RESID 11 (K): C 178.448 178.448 178.899 -0.451 RESID 11 (K): CA 59.104 59.104 58.578 0.526 RESID 11 (K): CB 32.165 32.165 32.256 -0.091 RESID 11 (K): H 8.312 8.312 7.787 0.525 RESID 12 (S): N 114.597 114.597 113.590 1.007 RESID 12 (S): HA 4.318 4.318 4.258 0.060 RESID 12 (S): C 175.635 175.635 174.713 0.922 RESID 12 (S): CA 61.156 61.156 59.404 1.752 RESID 12 (S): CB 63.074 63.074 63.782 -0.708 RESID 12 (S): H 8.068 8.068 8.114 -0.046 RESID 13 (G): N 109.563 109.563 108.375 1.188 RESID 13 (G): C 175.776 175.776 174.064 1.712 RESID 13 (G): CA 46.571 46.571 44.595 1.976 RESID 13 (G): H 8.216 8.216 7.330 0.886 RESID 14 (L): N 121.346 121.346 118.780 2.566 RESID 14 (L): HA 4.312 4.312 3.716 0.596 RESID 14 (L): C 178.624 178.624 177.019 1.605 RESID 14 (L): CA 57.484 57.484 57.124 0.360 RESID 14 (L): CB 42.061 42.061 41.074 0.987 RESID 14 (L): H 8.173 8.173 8.285 -0.112 RESID 15 (S): N 113.795 113.795 115.954 -2.159 RESID 15 (S): HA 4.385 4.385 4.440 -0.055 RESID 15 (S): C 175.964 175.964 176.585 -0.621 RESID 15 (S): CA 61.201 61.201 61.977 -0.776 RESID 15 (S): CB 63.397 63.397 62.422 0.975 RESID 15 (S): H 7.945 7.945 8.177 -0.232 RESID 16 (V): N 121.965 121.965 122.408 -0.443 RESID 16 (V): HA 3.992 3.992 3.931 0.061 RESID 16 (V): C 177.176 177.176 177.296 -0.120 RESID 16 (V): CA 65.419 65.419 64.082 1.337 RESID 16 (V): CB 32.014 32.014 31.512 0.501 RESID 16 (V): H 7.913 7.913 8.014 -0.101 RESID 17 (N): N 118.754 118.754 118.920 -0.166 RESID 17 (N): HA 4.632 4.632 4.500 0.132 RESID 17 (N): C 176.930 176.930 177.521 -0.591 RESID 17 (N): CA 55.856 55.856 56.962 -1.105 RESID 17 (N): CB 38.635 38.635 38.337 0.298 RESID 17 (N): H 8.001 8.001 8.578 -0.577 RESID 18 (W): N 120.811 120.811 121.012 -0.201 RESID 18 (W): HA 4.475 4.475 4.528 -0.053 RESID 18 (W): C 177.778 177.778 178.782 -1.004 RESID 18 (W): CA 60.637 60.637 60.247 0.390 RESID 18 (W): CB 28.840 28.840 28.971 -0.131 RESID 18 (W): H 8.408 8.408 7.764 0.644 RESID 19 (G): N 105.598 105.598 106.004 -0.406 RESID 19 (G): C 177.037 177.037 176.229 0.808 RESID 19 (G): CA 47.213 47.213 47.040 0.173 RESID 19 (G): H 8.395 8.395 8.011 0.384 RESID 20 (E): N 121.656 121.656 122.795 -1.139 RESID 20 (E): HA 4.153 4.153 4.130 0.023 RESID 20 (E): C 177.792 177.792 178.889 -1.097 RESID 20 (E): CA 59.098 59.098 59.031 0.067 RESID 20 (E): CB 27.926 27.926 29.806 -1.881 RESID 20 (E): H 8.345 8.345 7.925 0.420 RESID 21 (A): N 122.688 122.688 122.304 0.384 RESID 21 (A): HA 4.106 4.106 4.204 -0.098 RESID 21 (A): C 180.552 180.552 179.658 0.894 RESID 21 (A): CA 55.330 55.330 54.864 0.466 RESID 21 (A): CB 17.453 17.453 18.444 -0.991 RESID 21 (A): H 8.065 8.065 8.209 -0.144 RESID 22 (F): N 119.865 119.865 119.440 0.425 RESID 22 (F): HA 4.166 4.166 4.257 -0.091 RESID 22 (F): C 177.877 177.877 177.212 0.665 RESID 22 (F): CA 61.103 61.103 60.576 0.527 RESID 22 (F): CB 38.986 38.986 39.386 -0.400 RESID 22 (F): H 8.856 8.856 8.006 0.850 RESID 23 (S): N 113.333 113.333 115.291 -1.958 RESID 23 (S): HA 4.112 4.112 4.138 -0.026 RESID 23 (S): C 177.301 177.301 176.819 0.482 RESID 23 (S): CA 61.555 61.555 62.099 -0.544 RESID 23 (S): CB 63.024 63.024 62.992 0.032 RESID 23 (S): H 8.238 8.238 8.081 0.157 RESID 24 (A): N 125.834 125.834 123.306 2.528 RESID 24 (A): HA 4.157 4.157 4.086 0.071 RESID 24 (A): C 180.136 180.136 179.548 0.588 RESID 24 (A): CA 55.571 55.571 54.682 0.889 RESID 24 (A): CB 17.420 17.420 18.207 -0.787 RESID 24 (A): H 8.437 8.437 7.666 0.771 RESID 25 (G): N 106.183 106.183 106.690 -0.507 RESID 25 (G): C 175.966 175.966 176.137 -0.171 RESID 25 (G): CA 47.104 47.104 47.139 -0.035 RESID 25 (G): H 8.038 8.038 7.831 0.207 RESID 26 (V): N 120.836 120.836 123.039 -2.203 RESID 26 (V): HA 3.648 3.648 3.705 -0.057 RESID 26 (V): C 178.038 178.038 177.659 0.379 RESID 26 (V): CA 66.569 66.569 66.388 0.181 RESID 26 (V): CB 31.556 31.556 31.416 0.140 RESID 26 (V): H 8.093 8.093 7.338 0.755 RESID 27 (H): N 115.116 115.116 119.749 -4.633 RESID 27 (H): HA 4.222 4.222 4.292 -0.070 RESID 27 (H): C 176.446 176.446 177.232 -0.786 RESID 27 (H): CA 59.703 59.703 60.017 -0.314 RESID 27 (H): CB 27.495 27.495 29.941 -2.446 RESID 27 (H): H 8.005 8.005 7.673 0.332 RESID 28 (R): N 119.021 119.021 119.098 -0.077 RESID 28 (R): HA 4.145 4.145 3.973 0.172 RESID 28 (R): C 178.390 178.390 178.355 0.035 RESID 28 (R): CA 59.211 59.211 58.462 0.749 RESID 28 (R): CB 29.503 29.503 29.864 -0.361 RESID 28 (R): H 8.090 8.090 7.577 0.513 RESID 29 (L): N 120.208 120.208 118.589 1.619 RESID 29 (L): HA 4.157 4.157 4.049 0.108 RESID 29 (L): C 179.176 179.176 178.666 0.510 RESID 29 (L): CA 57.446 57.446 57.450 -0.004 RESID 29 (L): CB 42.046 42.046 41.870 0.176 RESID 29 (L): H 8.057 8.057 7.855 0.202 RESID 30 (A): N 120.604 120.604 121.041 -0.437 RESID 30 (A): HA 4.197 4.197 4.012 0.185 RESID 30 (A): C 178.350 178.350 178.980 -0.630 RESID 30 (A): CA 53.843 53.843 54.684 -0.841 RESID 30 (A): CB 17.833 17.833 18.555 -0.722 RESID 30 (A): H 8.242 8.242 8.180 0.062 RESID 31 (N): N 114.606 114.606 116.948 -2.342 RESID 31 (N): HA 4.758 4.758 4.625 0.133 RESID 31 (N): C 175.996 175.996 174.958 1.038 RESID 31 (N): CA 53.339 53.339 53.121 0.218 RESID 31 (N): CB 39.096 39.096 37.427 1.669 RESID 31 (N): H 7.798 7.798 7.791 0.007 RESID 32 (G): N 106.804 106.804 109.789 -2.985 RESID 32 (G): C 174.824 174.824 173.944 0.880 RESID 32 (G): CA 45.902 45.902 45.990 -0.088 RESID 32 (G): H 8.021 8.021 7.992 0.029 RESID 33 (G): N 107.126 107.126 109.592 -2.466 RESID 33 (G): C 173.800 173.800 175.197 -1.397 RESID 33 (G): CA 45.412 45.412 45.563 -0.151 RESID 33 (G): H 8.156 8.156 7.964 0.192 RESID 34 (N): N 116.972 116.972 120.198 -3.226 RESID 34 (N): HA 4.739 4.739 4.768 -0.029 RESID 34 (N): C 175.053 175.053 175.982 -0.929 RESID 34 (N): CA 53.170 53.170 54.112 -0.942 RESID 34 (N): CB 38.857 38.857 40.638 -1.780 RESID 34 (N): H 7.777 7.777 7.635 0.142 RESID 35 (G): N 106.758 106.758 108.878 -2.120 RESID 35 (G): C 173.201 173.201 173.031 0.170 RESID 35 (G): CA 45.065 45.065 44.922 0.143 RESID 35 (G): H 7.875 7.875 7.522 0.353 RESID 36 (F): N 118.486 118.486 119.110 -0.624 RESID 36 (F): HA 4.580 4.580 5.024 -0.444 RESID 36 (F): C 174.925 174.925 174.981 -0.056 RESID 36 (F): CA 57.975 57.975 55.714 2.261 RESID 36 (F): CB 39.542 39.542 40.132 -0.590 RESID 36 (F): H 7.537 7.537 7.494 0.043 N HA C CA CB H RESID 3 (Y): -0.775 -0.022 0.220 1.634 2.020 -0.439 RESID 4 (G): -5.499 ----- -0.571 0.549 ----- -0.887 RESID 5 (N): -7.220 0.539 -0.024 1.380 -0.012 -0.125 RESID 6 (G): -2.158 ----- 0.248 1.337 ----- 0.144 RESID 7 (V): 4.011 0.172 0.484 1.136 0.713 0.164 RESID 8 (H): -0.587 0.170 -1.133 -1.096 -0.504 0.077 RESID 9 (L): 1.547 0.137 0.461 0.425 0.580 0.168 RESID 10 (T): -1.489 0.426 -0.572 -1.540 1.196 0.785 RESID 11 (K): -0.297 0.088 -0.451 0.526 -0.091 0.525 RESID 12 (S): 1.007 0.060 0.922 1.752 -0.708 -0.046 RESID 13 (G): 1.188 ----- 1.712 1.976 ----- 0.886 RESID 14 (L): 2.566 0.596 1.605 0.360 0.987 -0.112 RESID 15 (S): -2.159 -0.055 -0.621 -0.776 0.975 -0.232 RESID 16 (V): -0.443 0.061 -0.120 1.337 0.501 -0.101 RESID 17 (N): -0.166 0.132 -0.591 -1.105 0.298 -0.577 RESID 18 (W): -0.201 -0.053 -1.004 0.390 -0.131 0.644 RESID 19 (G): -0.406 ----- 0.808 0.173 ----- 0.384 RESID 20 (E): -1.139 0.023 -1.097 0.067 -1.881 0.420 RESID 21 (A): 0.384 -0.098 0.894 0.466 -0.991 -0.144 RESID 22 (F): 0.425 -0.091 0.665 0.527 -0.400 0.850 RESID 23 (S): -1.958 -0.026 0.482 -0.544 0.032 0.157 RESID 24 (A): 2.528 0.071 0.588 0.889 -0.787 0.771 RESID 25 (G): -0.507 ----- -0.171 -0.035 ----- 0.207 RESID 26 (V): -2.203 -0.057 0.379 0.181 0.140 0.755 RESID 27 (H): -4.633 -0.070 -0.786 -0.314 -2.446 0.332 RESID 28 (R): -0.077 0.172 0.035 0.749 -0.361 0.513 RESID 29 (L): 1.619 0.108 0.510 -0.004 0.176 0.202 RESID 30 (A): -0.437 0.185 -0.630 -0.841 -0.722 0.062 RESID 31 (N): -2.342 0.133 1.038 0.218 1.669 0.007 RESID 32 (G): -2.985 ----- 0.880 -0.088 ----- 0.029 RESID 33 (G): -2.466 ----- -1.397 -0.151 ----- 0.192 RESID 34 (N): -3.226 -0.029 -0.929 -0.942 -1.780 0.142 RESID 35 (G): -2.120 ----- 0.170 0.143 ----- 0.353 RESID 36 (F): -0.624 -0.444 -0.056 2.261 -0.590 0.043 DATA CS_STAT_INFO N RMS: 2.415 ppm Count: 35 Average Difference: 0.822 +/- 2.304 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 41 Average Difference: -0.085 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.769 ppm Count: 35 Average Difference: -0.050 +/- 0.778 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 35 Average Difference: -0.307 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 27 Average Difference: 0.001 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 35 Average Difference: -0.173 +/- 0.400 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 122.964 -1.587 RESID 2 (Y): HA 4.585 4.585 4.462 0.123 RESID 2 (Y): C 174.972 174.972 176.223 -1.251 RESID 2 (Y): CA 58.119 58.119 57.071 1.048 RESID 2 (Y): CB 38.965 38.965 37.580 1.385 RESID 2 (Y): H 8.202 8.202 8.170 0.032 RESID 3 (Y): N 122.159 122.159 122.237 -0.078 RESID 3 (Y): HA 4.522 4.522 4.583 -0.061 RESID 3 (Y): C 175.832 175.832 176.265 -0.433 RESID 3 (Y): CA 58.105 58.105 57.605 0.500 RESID 3 (Y): CB 38.683 38.683 38.230 0.453 RESID 3 (Y): H 7.680 7.680 7.836 -0.156 RESID 4 (G): N 106.493 106.493 110.454 -3.961 RESID 4 (G): C 173.959 173.959 174.672 -0.713 RESID 4 (G): CA 45.733 45.733 44.441 1.292 RESID 4 (G): H 6.940 6.940 7.918 -0.978 RESID 5 (N): N 117.075 117.075 120.453 -3.378 RESID 5 (N): HA 4.724 4.724 4.650 0.074 RESID 5 (N): C 176.312 176.312 174.994 1.318 RESID 5 (N): CA 54.293 54.293 52.877 1.416 RESID 5 (N): CB 38.349 38.349 36.870 1.479 RESID 5 (N): H 7.973 7.973 8.359 -0.386 RESID 6 (G): N 107.279 107.279 108.576 -1.297 RESID 6 (G): C 175.528 175.528 175.275 0.253 RESID 6 (G): CA 46.523 46.523 44.802 1.721 RESID 6 (G): H 8.279 8.279 8.480 -0.201 RESID 7 (V): N 121.566 121.566 118.299 3.267 RESID 7 (V): HA 3.842 3.842 3.663 0.179 RESID 7 (V): C 177.059 177.059 177.021 0.038 RESID 7 (V): CA 65.594 65.594 64.973 0.621 RESID 7 (V): CB 32.023 32.023 31.514 0.509 RESID 7 (V): H 7.835 7.835 7.254 0.581 RESID 8 (H): N 117.806 117.806 118.114 -0.308 RESID 8 (H): HA 4.526 4.526 4.383 0.143 RESID 8 (H): C 176.479 176.479 177.415 -0.936 RESID 8 (H): CA 57.952 57.952 58.849 -0.897 RESID 8 (H): CB 28.351 28.351 29.630 -1.279 RESID 8 (H): H 8.093 8.093 8.015 0.078 RESID 9 (L): N 120.856 120.856 119.560 1.296 RESID 9 (L): HA 4.234 4.234 4.065 0.169 RESID 9 (L): C 178.449 178.449 177.581 0.868 RESID 9 (L): CA 57.781 57.781 57.270 0.511 RESID 9 (L): CB 42.254 42.254 41.615 0.639 RESID 9 (L): H 8.255 8.255 8.214 0.041 RESID 10 (T): N 113.948 113.948 115.484 -1.536 RESID 10 (T): HA 4.194 4.194 3.936 0.258 RESID 10 (T): C 175.671 175.671 176.311 -0.640 RESID 10 (T): CA 65.157 65.157 66.854 -1.697 RESID 10 (T): CB 69.850 69.850 68.710 1.140 RESID 10 (T): H 8.008 8.008 7.315 0.693 RESID 11 (K): N 120.215 120.215 120.694 -0.479 RESID 11 (K): HA 4.182 4.182 4.156 0.026 RESID 11 (K): C 178.448 178.448 179.071 -0.623 RESID 11 (K): CA 59.104 59.104 58.717 0.387 RESID 11 (K): CB 32.165 32.165 32.308 -0.143 RESID 11 (K): H 8.312 8.312 7.834 0.478 RESID 12 (S): N 114.597 114.597 113.543 1.054 RESID 12 (S): HA 4.318 4.318 4.291 0.027 RESID 12 (S): C 175.635 175.635 174.591 1.044 RESID 12 (S): CA 61.156 61.156 59.740 1.416 RESID 12 (S): CB 63.074 63.074 63.885 -0.811 RESID 12 (S): H 8.068 8.068 8.160 -0.092 RESID 13 (G): N 109.563 109.563 108.190 1.373 RESID 13 (G): C 175.776 175.776 174.269 1.507 RESID 13 (G): CA 46.571 46.571 44.788 1.783 RESID 13 (G): H 8.216 8.216 7.366 0.850 RESID 14 (L): N 121.346 121.346 119.812 1.534 RESID 14 (L): HA 4.312 4.312 4.120 0.192 RESID 14 (L): C 178.624 178.624 177.474 1.150 RESID 14 (L): CA 57.484 57.484 57.657 -0.173 RESID 14 (L): CB 42.061 42.061 41.413 0.648 RESID 14 (L): H 8.173 8.173 8.426 -0.253 RESID 15 (S): N 113.795 113.795 116.166 -2.371 RESID 15 (S): HA 4.385 4.385 4.242 0.143 RESID 15 (S): C 175.964 175.964 176.366 -0.402 RESID 15 (S): CA 61.201 61.201 61.358 -0.157 RESID 15 (S): CB 63.397 63.397 62.654 0.743 RESID 15 (S): H 7.945 7.945 8.362 -0.417 RESID 16 (V): N 121.965 121.965 121.446 0.519 RESID 16 (V): HA 3.992 3.992 3.859 0.133 RESID 16 (V): C 177.176 177.176 177.241 -0.065 RESID 16 (V): CA 65.419 65.419 64.146 1.273 RESID 16 (V): CB 32.014 32.014 31.742 0.272 RESID 16 (V): H 7.913 7.913 7.799 0.114 RESID 17 (N): N 118.754 118.754 119.914 -1.160 RESID 17 (N): HA 4.632 4.632 4.466 0.166 RESID 17 (N): C 176.930 176.930 177.135 -0.205 RESID 17 (N): CA 55.856 55.856 56.524 -0.668 RESID 17 (N): CB 38.635 38.635 38.366 0.269 RESID 17 (N): H 8.001 8.001 8.333 -0.332 RESID 18 (W): N 120.811 120.811 122.133 -1.322 RESID 18 (W): HA 4.475 4.475 4.566 -0.091 RESID 18 (W): C 177.778 177.778 178.553 -0.775 RESID 18 (W): CA 60.637 60.637 61.258 -0.621 RESID 18 (W): CB 28.840 28.840 29.663 -0.823 RESID 18 (W): H 8.408 8.408 7.914 0.494 RESID 19 (G): N 105.598 105.598 106.631 -1.033 RESID 19 (G): C 177.037 177.037 175.901 1.136 RESID 19 (G): CA 47.213 47.213 47.383 -0.170 RESID 19 (G): H 8.395 8.395 8.440 -0.045 RESID 20 (E): N 121.656 121.656 121.996 -0.340 RESID 20 (E): HA 4.153 4.153 4.068 0.085 RESID 20 (E): C 177.792 177.792 178.784 -0.992 RESID 20 (E): CA 59.098 59.098 59.460 -0.362 RESID 20 (E): CB 27.926 27.926 29.699 -1.773 RESID 20 (E): H 8.345 8.345 7.883 0.462 RESID 21 (A): N 122.688 122.688 121.833 0.855 RESID 21 (A): HA 4.106 4.106 4.086 0.020 RESID 21 (A): C 180.552 180.552 179.769 0.783 RESID 21 (A): CA 55.330 55.330 54.843 0.488 RESID 21 (A): CB 17.453 17.453 18.261 -0.808 RESID 21 (A): H 8.065 8.065 7.754 0.311 RESID 22 (F): N 119.865 119.865 119.335 0.530 RESID 22 (F): HA 4.166 4.166 3.869 0.297 RESID 22 (F): C 177.877 177.877 177.043 0.834 RESID 22 (F): CA 61.103 61.103 60.827 0.276 RESID 22 (F): CB 38.986 38.986 39.131 -0.145 RESID 22 (F): H 8.856 8.856 8.231 0.625 RESID 23 (S): N 113.333 113.333 115.402 -2.069 RESID 23 (S): HA 4.112 4.112 4.021 0.091 RESID 23 (S): C 177.301 177.301 176.820 0.481 RESID 23 (S): CA 61.555 61.555 61.560 -0.005 RESID 23 (S): CB 63.024 63.024 63.240 -0.216 RESID 23 (S): H 8.238 8.238 7.998 0.240 RESID 24 (A): N 125.834 125.834 121.789 4.045 RESID 24 (A): HA 4.157 4.157 4.095 0.062 RESID 24 (A): C 180.136 180.136 179.597 0.539 RESID 24 (A): CA 55.571 55.571 54.576 0.995 RESID 24 (A): CB 17.420 17.420 18.248 -0.829 RESID 24 (A): H 8.437 8.437 7.826 0.611 RESID 25 (G): N 106.183 106.183 105.408 0.775 RESID 25 (G): C 175.966 175.966 175.940 0.026 RESID 25 (G): CA 47.104 47.104 46.619 0.485 RESID 25 (G): H 8.038 8.038 7.538 0.500 RESID 26 (V): N 120.836 120.836 121.913 -1.077 RESID 26 (V): HA 3.648 3.648 3.474 0.174 RESID 26 (V): C 178.038 178.038 176.879 1.159 RESID 26 (V): CA 66.569 66.569 66.447 0.122 RESID 26 (V): CB 31.556 31.556 31.150 0.406 RESID 26 (V): H 8.093 8.093 7.398 0.695 RESID 27 (H): N 115.116 115.116 119.072 -3.956 RESID 27 (H): HA 4.222 4.222 4.263 -0.041 RESID 27 (H): C 176.446 176.446 177.417 -0.971 RESID 27 (H): CA 59.703 59.703 60.105 -0.402 RESID 27 (H): CB 27.495 27.495 30.123 -2.628 RESID 27 (H): H 8.005 8.005 7.571 0.434 RESID 28 (R): N 119.021 119.021 119.330 -0.309 RESID 28 (R): HA 4.145 4.145 4.077 0.068 RESID 28 (R): C 178.390 178.390 178.625 -0.235 RESID 28 (R): CA 59.211 59.211 58.477 0.734 RESID 28 (R): CB 29.503 29.503 29.696 -0.193 RESID 28 (R): H 8.090 8.090 7.555 0.535 RESID 29 (L): N 120.208 120.208 119.145 1.063 RESID 29 (L): HA 4.157 4.157 3.961 0.196 RESID 29 (L): C 179.176 179.176 178.579 0.597 RESID 29 (L): CA 57.446 57.446 57.436 0.010 RESID 29 (L): CB 42.046 42.046 41.753 0.293 RESID 29 (L): H 8.057 8.057 7.795 0.262 RESID 30 (A): N 120.604 120.604 120.441 0.163 RESID 30 (A): HA 4.197 4.197 4.003 0.194 RESID 30 (A): C 178.350 178.350 178.458 -0.108 RESID 30 (A): CA 53.843 53.843 54.542 -0.699 RESID 30 (A): CB 17.833 17.833 18.295 -0.462 RESID 30 (A): H 8.242 8.242 7.773 0.469 RESID 31 (N): N 114.606 114.606 115.744 -1.138 RESID 31 (N): HA 4.758 4.758 4.611 0.147 RESID 31 (N): C 175.996 175.996 175.616 0.380 RESID 31 (N): CA 53.339 53.339 53.156 0.183 RESID 31 (N): CB 39.096 39.096 39.455 -0.359 RESID 31 (N): H 7.798 7.798 7.529 0.269 RESID 32 (G): N 106.804 106.804 107.922 -1.118 RESID 32 (G): C 174.824 174.824 173.848 0.976 RESID 32 (G): CA 45.902 45.902 44.545 1.357 RESID 32 (G): H 8.021 8.021 7.951 0.070 RESID 33 (G): N 107.126 107.126 110.884 -3.758 RESID 33 (G): C 173.800 173.800 173.572 0.228 RESID 33 (G): CA 45.412 45.412 44.961 0.451 RESID 33 (G): H 8.156 8.156 8.488 -0.332 RESID 34 (N): N 116.972 116.972 119.939 -2.967 RESID 34 (N): HA 4.739 4.739 4.783 -0.044 RESID 34 (N): C 175.053 175.053 174.923 0.130 RESID 34 (N): CA 53.170 53.170 53.176 -0.006 RESID 34 (N): CB 38.857 38.857 41.345 -2.488 RESID 34 (N): H 7.777 7.777 7.661 0.116 RESID 35 (G): N 106.758 106.758 110.022 -3.264 RESID 35 (G): C 173.201 173.201 173.738 -0.537 RESID 35 (G): CA 45.065 45.065 44.836 0.229 RESID 35 (G): H 7.875 7.875 8.552 -0.677 RESID 36 (F): N 118.486 118.486 124.648 -6.162 RESID 36 (F): HA 4.580 4.580 4.836 -0.256 RESID 36 (F): C 174.925 174.925 175.705 -0.780 RESID 36 (F): CA 57.975 57.975 57.029 0.945 RESID 36 (F): CB 39.542 39.542 39.823 -0.281 RESID 36 (F): H 7.537 7.537 8.094 -0.557 N HA C CA CB H RESID 3 (Y): -0.078 -0.061 -0.433 0.500 0.453 -0.156 RESID 4 (G): -3.961 ----- -0.713 1.292 ----- -0.978 RESID 5 (N): -3.378 0.074 1.318 1.416 1.479 -0.386 RESID 6 (G): -1.297 ----- 0.253 1.721 ----- -0.201 RESID 7 (V): 3.267 0.179 0.038 0.621 0.509 0.581 RESID 8 (H): -0.308 0.143 -0.936 -0.897 -1.279 0.078 RESID 9 (L): 1.296 0.169 0.868 0.511 0.639 0.041 RESID 10 (T): -1.536 0.258 -0.640 -1.697 1.140 0.693 RESID 11 (K): -0.479 0.026 -0.623 0.387 -0.143 0.478 RESID 12 (S): 1.054 0.027 1.044 1.416 -0.811 -0.092 RESID 13 (G): 1.373 ----- 1.507 1.783 ----- 0.850 RESID 14 (L): 1.534 0.192 1.150 -0.173 0.648 -0.253 RESID 15 (S): -2.371 0.143 -0.402 -0.157 0.743 -0.417 RESID 16 (V): 0.519 0.133 -0.065 1.273 0.272 0.114 RESID 17 (N): -1.160 0.166 -0.205 -0.668 0.269 -0.332 RESID 18 (W): -1.322 -0.091 -0.775 -0.621 -0.823 0.494 RESID 19 (G): -1.033 ----- 1.136 -0.170 ----- -0.045 RESID 20 (E): -0.340 0.085 -0.992 -0.362 -1.773 0.462 RESID 21 (A): 0.855 0.020 0.783 0.488 -0.808 0.311 RESID 22 (F): 0.530 0.297 0.834 0.276 -0.145 0.625 RESID 23 (S): -2.069 0.091 0.481 -0.005 -0.216 0.240 RESID 24 (A): 4.045 0.062 0.539 0.995 -0.829 0.611 RESID 25 (G): 0.775 ----- 0.026 0.485 ----- 0.500 RESID 26 (V): -1.077 0.174 1.159 0.122 0.406 0.695 RESID 27 (H): -3.956 -0.041 -0.971 -0.402 -2.628 0.434 RESID 28 (R): -0.309 0.068 -0.235 0.734 -0.193 0.535 RESID 29 (L): 1.063 0.196 0.597 0.010 0.293 0.262 RESID 30 (A): 0.163 0.194 -0.108 -0.699 -0.462 0.469 RESID 31 (N): -1.138 0.147 0.380 0.183 -0.359 0.269 RESID 32 (G): -1.118 ----- 0.976 1.357 ----- 0.070 RESID 33 (G): -3.758 ----- 0.228 0.451 ----- -0.332 RESID 34 (N): -2.967 -0.044 0.130 -0.006 -2.488 0.116 RESID 35 (G): -3.264 ----- -0.537 0.229 ----- -0.677 RESID 36 (F): -6.162 -0.256 -0.780 0.945 -0.281 -0.557 DATA CS_STAT_INFO N RMS: 2.244 ppm Count: 35 Average Difference: 0.806 +/- 2.125 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 41 Average Difference: -0.079 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.772 ppm Count: 35 Average Difference: -0.108 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 35 Average Difference: -0.354 +/- 0.799 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 27 Average Difference: 0.185 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 35 Average Difference: -0.130 +/- 0.440 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 121.754 -0.377 RESID 2 (Y): HA 4.585 4.585 4.757 -0.172 RESID 2 (Y): C 174.972 174.972 175.500 -0.528 RESID 2 (Y): CA 58.119 58.119 57.157 0.962 RESID 2 (Y): CB 38.965 38.965 38.855 0.110 RESID 2 (Y): H 8.202 8.202 7.804 0.398 RESID 3 (Y): N 122.159 122.159 120.447 1.712 RESID 3 (Y): HA 4.522 4.522 4.746 -0.224 RESID 3 (Y): C 175.832 175.832 177.145 -1.313 RESID 3 (Y): CA 58.105 58.105 60.858 -2.753 RESID 3 (Y): CB 38.683 38.683 38.940 -0.257 RESID 3 (Y): H 7.680 7.680 9.150 -1.470 RESID 4 (G): N 106.493 106.493 106.680 -0.187 RESID 4 (G): C 173.959 173.959 175.390 -1.431 RESID 4 (G): CA 45.733 45.733 45.413 0.320 RESID 4 (G): H 6.940 6.940 8.146 -1.206 RESID 5 (N): N 117.075 117.075 120.274 -3.199 RESID 5 (N): HA 4.724 4.724 4.622 0.102 RESID 5 (N): C 176.312 176.312 176.417 -0.105 RESID 5 (N): CA 54.293 54.293 54.559 -0.267 RESID 5 (N): CB 38.349 38.349 38.639 -0.290 RESID 5 (N): H 7.973 7.973 8.368 -0.395 RESID 6 (G): N 107.279 107.279 106.380 0.899 RESID 6 (G): C 175.528 175.528 175.479 0.049 RESID 6 (G): CA 46.523 46.523 44.752 1.771 RESID 6 (G): H 8.279 8.279 8.214 0.065 RESID 7 (V): N 121.566 121.566 121.616 -0.050 RESID 7 (V): HA 3.842 3.842 3.883 -0.041 RESID 7 (V): C 177.059 177.059 176.980 0.079 RESID 7 (V): CA 65.594 65.594 64.935 0.659 RESID 7 (V): CB 32.023 32.023 31.628 0.395 RESID 7 (V): H 7.835 7.835 8.007 -0.172 RESID 8 (H): N 117.806 117.806 118.589 -0.783 RESID 8 (H): HA 4.526 4.526 4.465 0.061 RESID 8 (H): C 176.479 176.479 177.711 -1.232 RESID 8 (H): CA 57.952 57.952 58.028 -0.076 RESID 8 (H): CB 28.351 28.351 29.997 -1.646 RESID 8 (H): H 8.093 8.093 8.313 -0.220 RESID 9 (L): N 120.856 120.856 118.886 1.970 RESID 9 (L): HA 4.234 4.234 4.114 0.120 RESID 9 (L): C 178.449 178.449 177.718 0.731 RESID 9 (L): CA 57.781 57.781 57.221 0.560 RESID 9 (L): CB 42.254 42.254 41.861 0.393 RESID 9 (L): H 8.255 8.255 8.375 -0.120 RESID 10 (T): N 113.948 113.948 115.902 -1.954 RESID 10 (T): HA 4.194 4.194 3.984 0.210 RESID 10 (T): C 175.671 175.671 176.344 -0.673 RESID 10 (T): CA 65.157 65.157 66.903 -1.746 RESID 10 (T): CB 69.850 69.850 68.700 1.150 RESID 10 (T): H 8.008 8.008 7.339 0.669 RESID 11 (K): N 120.215 120.215 120.731 -0.516 RESID 11 (K): HA 4.182 4.182 4.161 0.021 RESID 11 (K): C 178.448 178.448 178.950 -0.502 RESID 11 (K): CA 59.104 59.104 58.692 0.412 RESID 11 (K): CB 32.165 32.165 32.366 -0.201 RESID 11 (K): H 8.312 8.312 7.880 0.432 RESID 12 (S): N 114.597 114.597 113.700 0.897 RESID 12 (S): HA 4.318 4.318 4.246 0.072 RESID 12 (S): C 175.635 175.635 174.977 0.658 RESID 12 (S): CA 61.156 61.156 59.880 1.276 RESID 12 (S): CB 63.074 63.074 63.590 -0.516 RESID 12 (S): H 8.068 8.068 8.138 -0.070 RESID 13 (G): N 109.563 109.563 108.263 1.300 RESID 13 (G): C 175.776 175.776 174.198 1.578 RESID 13 (G): CA 46.571 46.571 44.707 1.864 RESID 13 (G): H 8.216 8.216 7.395 0.821 RESID 14 (L): N 121.346 121.346 119.601 1.745 RESID 14 (L): HA 4.312 4.312 4.183 0.129 RESID 14 (L): C 178.624 178.624 177.697 0.927 RESID 14 (L): CA 57.484 57.484 57.771 -0.287 RESID 14 (L): CB 42.061 42.061 41.482 0.579 RESID 14 (L): H 8.173 8.173 8.378 -0.205 RESID 15 (S): N 113.795 113.795 115.791 -1.996 RESID 15 (S): HA 4.385 4.385 4.161 0.224 RESID 15 (S): C 175.964 175.964 176.717 -0.753 RESID 15 (S): CA 61.201 61.201 60.852 0.349 RESID 15 (S): CB 63.397 63.397 62.653 0.744 RESID 15 (S): H 7.945 7.945 8.163 -0.218 RESID 16 (V): N 121.965 121.965 122.361 -0.396 RESID 16 (V): HA 3.992 3.992 3.835 0.157 RESID 16 (V): C 177.176 177.176 177.069 0.107 RESID 16 (V): CA 65.419 65.419 63.952 1.467 RESID 16 (V): CB 32.014 32.014 31.597 0.417 RESID 16 (V): H 7.913 7.913 7.557 0.356 RESID 17 (N): N 118.754 118.754 118.608 0.146 RESID 17 (N): HA 4.632 4.632 4.454 0.178 RESID 17 (N): C 176.930 176.930 176.696 0.234 RESID 17 (N): CA 55.856 55.856 56.755 -0.899 RESID 17 (N): CB 38.635 38.635 38.588 0.047 RESID 17 (N): H 8.001 8.001 8.252 -0.251 RESID 18 (W): N 120.811 120.811 122.217 -1.406 RESID 18 (W): HA 4.475 4.475 4.383 0.092 RESID 18 (W): C 177.778 177.778 178.069 -0.291 RESID 18 (W): CA 60.637 60.637 60.618 0.019 RESID 18 (W): CB 28.840 28.840 29.616 -0.776 RESID 18 (W): H 8.408 8.408 7.873 0.535 RESID 19 (G): N 105.598 105.598 105.562 0.036 RESID 19 (G): C 177.037 177.037 176.042 0.995 RESID 19 (G): CA 47.213 47.213 47.237 -0.024 RESID 19 (G): H 8.395 8.395 8.025 0.370 RESID 20 (E): N 121.656 121.656 121.978 -0.322 RESID 20 (E): HA 4.153 4.153 4.061 0.092 RESID 20 (E): C 177.792 177.792 178.940 -1.148 RESID 20 (E): CA 59.098 59.098 59.017 0.081 RESID 20 (E): CB 27.926 27.926 29.730 -1.804 RESID 20 (E): H 8.345 8.345 7.608 0.737 RESID 21 (A): N 122.688 122.688 122.670 0.018 RESID 21 (A): HA 4.106 4.106 4.030 0.076 RESID 21 (A): C 180.552 180.552 179.433 1.119 RESID 21 (A): CA 55.330 55.330 54.785 0.545 RESID 21 (A): CB 17.453 17.453 18.191 -0.738 RESID 21 (A): H 8.065 8.065 8.045 0.020 RESID 22 (F): N 119.865 119.865 119.003 0.862 RESID 22 (F): HA 4.166 4.166 3.851 0.315 RESID 22 (F): C 177.877 177.877 177.493 0.384 RESID 22 (F): CA 61.103 61.103 61.635 -0.532 RESID 22 (F): CB 38.986 38.986 39.045 -0.059 RESID 22 (F): H 8.856 8.856 8.630 0.226 RESID 23 (S): N 113.333 113.333 114.446 -1.113 RESID 23 (S): HA 4.112 4.112 4.022 0.090 RESID 23 (S): C 177.301 177.301 176.720 0.581 RESID 23 (S): CA 61.555 61.555 61.980 -0.425 RESID 23 (S): CB 63.024 63.024 62.801 0.223 RESID 23 (S): H 8.238 8.238 7.902 0.336 RESID 24 (A): N 125.834 125.834 122.412 3.422 RESID 24 (A): HA 4.157 4.157 4.132 0.025 RESID 24 (A): C 180.136 180.136 179.679 0.457 RESID 24 (A): CA 55.571 55.571 54.586 0.985 RESID 24 (A): CB 17.420 17.420 18.260 -0.840 RESID 24 (A): H 8.437 8.437 7.603 0.834 RESID 25 (G): N 106.183 106.183 106.687 -0.504 RESID 25 (G): C 175.966 175.966 176.000 -0.034 RESID 25 (G): CA 47.104 47.104 46.513 0.591 RESID 25 (G): H 8.038 8.038 7.750 0.288 RESID 26 (V): N 120.836 120.836 122.936 -2.100 RESID 26 (V): HA 3.648 3.648 3.493 0.155 RESID 26 (V): C 178.038 178.038 177.652 0.386 RESID 26 (V): CA 66.569 66.569 66.595 -0.026 RESID 26 (V): CB 31.556 31.556 31.215 0.341 RESID 26 (V): H 8.093 8.093 7.573 0.520 RESID 27 (H): N 115.116 115.116 118.785 -3.669 RESID 27 (H): HA 4.222 4.222 4.279 -0.057 RESID 27 (H): C 176.446 176.446 177.365 -0.919 RESID 27 (H): CA 59.703 59.703 59.511 0.192 RESID 27 (H): CB 27.495 27.495 29.897 -2.402 RESID 27 (H): H 8.005 8.005 7.859 0.146 RESID 28 (R): N 119.021 119.021 119.184 -0.163 RESID 28 (R): HA 4.145 4.145 3.939 0.206 RESID 28 (R): C 178.390 178.390 178.841 -0.451 RESID 28 (R): CA 59.211 59.211 58.279 0.932 RESID 28 (R): CB 29.503 29.503 29.730 -0.227 RESID 28 (R): H 8.090 8.090 7.460 0.630 RESID 29 (L): N 120.208 120.208 118.229 1.979 RESID 29 (L): HA 4.157 4.157 4.059 0.098 RESID 29 (L): C 179.176 179.176 178.189 0.987 RESID 29 (L): CA 57.446 57.446 57.268 0.178 RESID 29 (L): CB 42.046 42.046 41.864 0.182 RESID 29 (L): H 8.057 8.057 7.984 0.073 RESID 30 (A): N 120.604 120.604 120.691 -0.087 RESID 30 (A): HA 4.197 4.197 4.059 0.138 RESID 30 (A): C 178.350 178.350 177.897 0.453 RESID 30 (A): CA 53.843 53.843 54.301 -0.458 RESID 30 (A): CB 17.833 17.833 18.716 -0.883 RESID 30 (A): H 8.242 8.242 7.511 0.731 RESID 31 (N): N 114.606 114.606 117.980 -3.374 RESID 31 (N): HA 4.758 4.758 4.568 0.190 RESID 31 (N): C 175.996 175.996 175.291 0.705 RESID 31 (N): CA 53.339 53.339 52.486 0.853 RESID 31 (N): CB 39.096 39.096 37.115 1.981 RESID 31 (N): H 7.798 7.798 7.524 0.274 RESID 32 (G): N 106.804 106.804 111.777 -4.973 RESID 32 (G): C 174.824 174.824 173.765 1.059 RESID 32 (G): CA 45.902 45.902 45.439 0.463 RESID 32 (G): H 8.021 8.021 7.896 0.125 RESID 33 (G): N 107.126 107.126 107.182 -0.056 RESID 33 (G): C 173.800 173.800 172.743 1.057 RESID 33 (G): CA 45.412 45.412 44.660 0.752 RESID 33 (G): H 8.156 8.156 7.875 0.281 RESID 34 (N): N 116.972 116.972 119.370 -2.398 RESID 34 (N): HA 4.739 4.739 4.607 0.132 RESID 34 (N): C 175.053 175.053 174.753 0.300 RESID 34 (N): CA 53.170 53.170 52.507 0.663 RESID 34 (N): CB 38.857 38.857 38.920 -0.063 RESID 34 (N): H 7.777 7.777 7.879 -0.102 RESID 35 (G): N 106.758 106.758 108.124 -1.366 RESID 35 (G): C 173.201 173.201 172.142 1.059 RESID 35 (G): CA 45.065 45.065 44.037 1.028 RESID 35 (G): H 7.875 7.875 7.671 0.204 RESID 36 (F): N 118.486 118.486 118.375 0.111 RESID 36 (F): HA 4.580 4.580 5.234 -0.654 RESID 36 (F): C 174.925 174.925 174.633 0.292 RESID 36 (F): CA 57.975 57.975 57.479 0.496 RESID 36 (F): CB 39.542 39.542 41.252 -1.710 RESID 36 (F): H 7.537 7.537 8.275 -0.738 N HA C CA CB H RESID 3 (Y): 1.712 -0.224 -1.313 -2.753 -0.257 -1.470 RESID 4 (G): -0.187 ----- -1.431 0.320 ----- -1.206 RESID 5 (N): -3.199 0.102 -0.105 -0.267 -0.290 -0.395 RESID 6 (G): 0.899 ----- 0.049 1.771 ----- 0.065 RESID 7 (V): -0.050 -0.041 0.079 0.659 0.395 -0.172 RESID 8 (H): -0.783 0.061 -1.232 -0.076 -1.646 -0.220 RESID 9 (L): 1.970 0.120 0.731 0.560 0.393 -0.120 RESID 10 (T): -1.954 0.210 -0.673 -1.746 1.150 0.669 RESID 11 (K): -0.516 0.021 -0.502 0.412 -0.201 0.432 RESID 12 (S): 0.897 0.072 0.658 1.276 -0.516 -0.070 RESID 13 (G): 1.300 ----- 1.578 1.864 ----- 0.821 RESID 14 (L): 1.745 0.129 0.927 -0.287 0.579 -0.205 RESID 15 (S): -1.996 0.224 -0.753 0.349 0.744 -0.218 RESID 16 (V): -0.396 0.157 0.107 1.467 0.417 0.356 RESID 17 (N): 0.146 0.178 0.234 -0.899 0.047 -0.251 RESID 18 (W): -1.406 0.092 -0.291 0.019 -0.776 0.535 RESID 19 (G): 0.036 ----- 0.995 -0.024 ----- 0.370 RESID 20 (E): -0.322 0.092 -1.148 0.081 -1.804 0.737 RESID 21 (A): 0.018 0.076 1.119 0.545 -0.738 0.020 RESID 22 (F): 0.862 0.315 0.384 -0.532 -0.059 0.226 RESID 23 (S): -1.113 0.090 0.581 -0.425 0.223 0.336 RESID 24 (A): 3.422 0.025 0.457 0.985 -0.840 0.834 RESID 25 (G): -0.504 ----- -0.034 0.591 ----- 0.288 RESID 26 (V): -2.100 0.155 0.386 -0.026 0.341 0.520 RESID 27 (H): -3.669 -0.057 -0.919 0.192 -2.402 0.146 RESID 28 (R): -0.163 0.206 -0.451 0.932 -0.227 0.630 RESID 29 (L): 1.979 0.098 0.987 0.178 0.182 0.073 RESID 30 (A): -0.087 0.138 0.453 -0.458 -0.883 0.731 RESID 31 (N): -3.374 0.190 0.705 0.853 1.981 0.274 RESID 32 (G): -4.973 ----- 1.059 0.463 ----- 0.125 RESID 33 (G): -0.056 ----- 1.057 0.752 ----- 0.281 RESID 34 (N): -2.398 0.132 0.300 0.663 -0.063 -0.102 RESID 35 (G): -1.366 ----- 1.059 1.028 ----- 0.204 RESID 36 (F): 0.111 -0.654 0.292 0.496 -1.710 -0.738 DATA CS_STAT_INFO N RMS: 1.805 ppm Count: 35 Average Difference: 0.454 +/- 1.772 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 41 Average Difference: -0.090 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.793 ppm Count: 35 Average Difference: -0.138 +/- 0.792 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 35 Average Difference: -0.284 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 27 Average Difference: 0.217 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 35 Average Difference: -0.111 +/- 0.517 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 121.656 -0.279 RESID 2 (Y): HA 4.585 4.585 4.641 -0.056 RESID 2 (Y): C 174.972 174.972 175.230 -0.258 RESID 2 (Y): CA 58.119 58.119 56.485 1.634 RESID 2 (Y): CB 38.965 38.965 37.057 1.908 RESID 2 (Y): H 8.202 8.202 7.976 0.226 RESID 3 (Y): N 122.159 122.159 125.765 -3.606 RESID 3 (Y): HA 4.522 4.522 4.529 -0.007 RESID 3 (Y): C 175.832 175.832 175.535 0.297 RESID 3 (Y): CA 58.105 58.105 57.722 0.383 RESID 3 (Y): CB 38.683 38.683 37.284 1.399 RESID 3 (Y): H 7.680 7.680 8.462 -0.782 RESID 4 (G): N 106.493 106.493 110.390 -3.897 RESID 4 (G): C 173.959 173.959 173.566 0.393 RESID 4 (G): CA 45.733 45.733 45.050 0.683 RESID 4 (G): H 6.940 6.940 7.516 -0.576 RESID 5 (N): N 117.075 117.075 118.560 -1.485 RESID 5 (N): HA 4.724 4.724 4.635 0.089 RESID 5 (N): C 176.312 176.312 176.029 0.283 RESID 5 (N): CA 54.293 54.293 54.038 0.255 RESID 5 (N): CB 38.349 38.349 38.870 -0.521 RESID 5 (N): H 7.973 7.973 8.562 -0.589 RESID 6 (G): N 107.279 107.279 105.523 1.756 RESID 6 (G): C 175.528 175.528 175.277 0.251 RESID 6 (G): CA 46.523 46.523 44.875 1.648 RESID 6 (G): H 8.279 8.279 7.994 0.285 RESID 7 (V): N 121.566 121.566 119.773 1.793 RESID 7 (V): HA 3.842 3.842 3.993 -0.151 RESID 7 (V): C 177.059 177.059 176.809 0.250 RESID 7 (V): CA 65.594 65.594 64.373 1.221 RESID 7 (V): CB 32.023 32.023 31.615 0.408 RESID 7 (V): H 7.835 7.835 8.056 -0.221 RESID 8 (H): N 117.806 117.806 119.597 -1.791 RESID 8 (H): HA 4.526 4.526 4.495 0.031 RESID 8 (H): C 176.479 176.479 177.623 -1.144 RESID 8 (H): CA 57.952 57.952 58.249 -0.297 RESID 8 (H): CB 28.351 28.351 30.183 -1.832 RESID 8 (H): H 8.093 8.093 8.273 -0.180 RESID 9 (L): N 120.856 120.856 118.620 2.236 RESID 9 (L): HA 4.234 4.234 4.000 0.234 RESID 9 (L): C 178.449 178.449 177.712 0.737 RESID 9 (L): CA 57.781 57.781 57.092 0.689 RESID 9 (L): CB 42.254 42.254 41.753 0.501 RESID 9 (L): H 8.255 8.255 8.333 -0.078 RESID 10 (T): N 113.948 113.948 116.321 -2.373 RESID 10 (T): HA 4.194 4.194 3.970 0.224 RESID 10 (T): C 175.671 175.671 176.307 -0.636 RESID 10 (T): CA 65.157 65.157 66.951 -1.794 RESID 10 (T): CB 69.850 69.850 68.715 1.135 RESID 10 (T): H 8.008 8.008 7.379 0.629 RESID 11 (K): N 120.215 120.215 120.724 -0.509 RESID 11 (K): HA 4.182 4.182 4.182 -0.000 RESID 11 (K): C 178.448 178.448 179.235 -0.787 RESID 11 (K): CA 59.104 59.104 58.419 0.685 RESID 11 (K): CB 32.165 32.165 32.019 0.146 RESID 11 (K): H 8.312 8.312 7.878 0.434 RESID 12 (S): N 114.597 114.597 113.236 1.361 RESID 12 (S): HA 4.318 4.318 4.280 0.038 RESID 12 (S): C 175.635 175.635 175.182 0.453 RESID 12 (S): CA 61.156 61.156 60.555 0.601 RESID 12 (S): CB 63.074 63.074 63.782 -0.708 RESID 12 (S): H 8.068 8.068 8.213 -0.145 RESID 13 (G): N 109.563 109.563 108.200 1.363 RESID 13 (G): C 175.776 175.776 174.369 1.407 RESID 13 (G): CA 46.571 46.571 44.775 1.796 RESID 13 (G): H 8.216 8.216 7.351 0.865 RESID 14 (L): N 121.346 121.346 119.277 2.069 RESID 14 (L): HA 4.312 4.312 4.128 0.184 RESID 14 (L): C 178.624 178.624 177.679 0.945 RESID 14 (L): CA 57.484 57.484 57.612 -0.128 RESID 14 (L): CB 42.061 42.061 41.475 0.586 RESID 14 (L): H 8.173 8.173 8.392 -0.219 RESID 15 (S): N 113.795 113.795 116.213 -2.418 RESID 15 (S): HA 4.385 4.385 4.221 0.164 RESID 15 (S): C 175.964 175.964 176.494 -0.530 RESID 15 (S): CA 61.201 61.201 61.002 0.199 RESID 15 (S): CB 63.397 63.397 62.453 0.944 RESID 15 (S): H 7.945 7.945 8.320 -0.375 RESID 16 (V): N 121.965 121.965 121.688 0.277 RESID 16 (V): HA 3.992 3.992 3.859 0.133 RESID 16 (V): C 177.176 177.176 176.868 0.308 RESID 16 (V): CA 65.419 65.419 63.834 1.585 RESID 16 (V): CB 32.014 32.014 31.742 0.272 RESID 16 (V): H 7.913 7.913 7.888 0.025 RESID 17 (N): N 118.754 118.754 118.869 -0.115 RESID 17 (N): HA 4.632 4.632 4.343 0.289 RESID 17 (N): C 176.930 176.930 176.927 0.003 RESID 17 (N): CA 55.856 55.856 56.468 -0.612 RESID 17 (N): CB 38.635 38.635 38.508 0.127 RESID 17 (N): H 8.001 8.001 8.161 -0.160 RESID 18 (W): N 120.811 120.811 122.329 -1.518 RESID 18 (W): HA 4.475 4.475 4.316 0.159 RESID 18 (W): C 177.778 177.778 178.150 -0.372 RESID 18 (W): CA 60.637 60.637 61.699 -1.062 RESID 18 (W): CB 28.840 28.840 29.206 -0.366 RESID 18 (W): H 8.408 8.408 7.827 0.581 RESID 19 (G): N 105.598 105.598 105.357 0.241 RESID 19 (G): C 177.037 177.037 176.236 0.801 RESID 19 (G): CA 47.213 47.213 47.244 -0.031 RESID 19 (G): H 8.395 8.395 8.020 0.375 RESID 20 (E): N 121.656 121.656 121.750 -0.094 RESID 20 (E): HA 4.153 4.153 4.100 0.053 RESID 20 (E): C 177.792 177.792 178.937 -1.145 RESID 20 (E): CA 59.098 59.098 58.702 0.396 RESID 20 (E): CB 27.926 27.926 29.334 -1.408 RESID 20 (E): H 8.345 8.345 7.461 0.884 RESID 21 (A): N 122.688 122.688 122.528 0.160 RESID 21 (A): HA 4.106 4.106 4.055 0.051 RESID 21 (A): C 180.552 180.552 179.517 1.035 RESID 21 (A): CA 55.330 55.330 54.815 0.515 RESID 21 (A): CB 17.453 17.453 18.266 -0.813 RESID 21 (A): H 8.065 8.065 8.196 -0.131 RESID 22 (F): N 119.865 119.865 118.998 0.867 RESID 22 (F): HA 4.166 4.166 3.775 0.391 RESID 22 (F): C 177.877 177.877 177.118 0.759 RESID 22 (F): CA 61.103 61.103 61.560 -0.457 RESID 22 (F): CB 38.986 38.986 38.690 0.297 RESID 22 (F): H 8.856 8.856 8.607 0.249 RESID 23 (S): N 113.333 113.333 114.432 -1.099 RESID 23 (S): HA 4.112 4.112 3.870 0.242 RESID 23 (S): C 177.301 177.301 176.350 0.951 RESID 23 (S): CA 61.555 61.555 61.922 -0.367 RESID 23 (S): CB 63.024 63.024 62.912 0.112 RESID 23 (S): H 8.238 8.238 7.728 0.510 RESID 24 (A): N 125.834 125.834 123.014 2.820 RESID 24 (A): HA 4.157 4.157 4.086 0.071 RESID 24 (A): C 180.136 180.136 179.378 0.758 RESID 24 (A): CA 55.571 55.571 54.875 0.696 RESID 24 (A): CB 17.420 17.420 18.256 -0.836 RESID 24 (A): H 8.437 8.437 7.275 1.162 RESID 25 (G): N 106.183 106.183 107.276 -1.093 RESID 25 (G): C 175.966 175.966 176.019 -0.053 RESID 25 (G): CA 47.104 47.104 47.064 0.040 RESID 25 (G): H 8.038 8.038 7.696 0.342 RESID 26 (V): N 120.836 120.836 122.526 -1.690 RESID 26 (V): HA 3.648 3.648 3.384 0.264 RESID 26 (V): C 178.038 178.038 178.210 -0.172 RESID 26 (V): CA 66.569 66.569 66.562 0.007 RESID 26 (V): CB 31.556 31.556 31.002 0.554 RESID 26 (V): H 8.093 8.093 7.370 0.723 RESID 27 (H): N 115.116 115.116 118.474 -3.358 RESID 27 (H): HA 4.222 4.222 4.287 -0.065 RESID 27 (H): C 176.446 176.446 177.874 -1.428 RESID 27 (H): CA 59.703 59.703 58.948 0.755 RESID 27 (H): CB 27.495 27.495 29.269 -1.774 RESID 27 (H): H 8.005 8.005 7.448 0.557 RESID 28 (R): N 119.021 119.021 120.363 -1.342 RESID 28 (R): HA 4.145 4.145 4.122 0.023 RESID 28 (R): C 178.390 178.390 178.442 -0.052 RESID 28 (R): CA 59.211 59.211 58.246 0.965 RESID 28 (R): CB 29.503 29.503 29.599 -0.096 RESID 28 (R): H 8.090 8.090 7.800 0.290 RESID 29 (L): N 120.208 120.208 118.200 2.008 RESID 29 (L): HA 4.157 4.157 4.065 0.092 RESID 29 (L): C 179.176 179.176 178.721 0.455 RESID 29 (L): CA 57.446 57.446 57.290 0.156 RESID 29 (L): CB 42.046 42.046 41.759 0.287 RESID 29 (L): H 8.057 8.057 8.113 -0.056 RESID 30 (A): N 120.604 120.604 120.840 -0.236 RESID 30 (A): HA 4.197 4.197 4.114 0.083 RESID 30 (A): C 178.350 178.350 177.954 0.396 RESID 30 (A): CA 53.843 53.843 54.367 -0.524 RESID 30 (A): CB 17.833 17.833 18.611 -0.778 RESID 30 (A): H 8.242 8.242 7.890 0.352 RESID 31 (N): N 114.606 114.606 117.060 -2.454 RESID 31 (N): HA 4.758 4.758 4.705 0.053 RESID 31 (N): C 175.996 175.996 175.921 0.075 RESID 31 (N): CA 53.339 53.339 53.497 -0.158 RESID 31 (N): CB 39.096 39.096 40.099 -1.003 RESID 31 (N): H 7.798 7.798 7.743 0.055 RESID 32 (G): N 106.804 106.804 108.165 -1.361 RESID 32 (G): C 174.824 174.824 172.768 2.056 RESID 32 (G): CA 45.902 45.902 45.264 0.638 RESID 32 (G): H 8.021 8.021 7.998 0.023 RESID 33 (G): N 107.126 107.126 109.641 -2.515 RESID 33 (G): C 173.800 173.800 174.321 -0.521 RESID 33 (G): CA 45.412 45.412 44.431 0.981 RESID 33 (G): H 8.156 8.156 8.276 -0.120 RESID 34 (N): N 116.972 116.972 123.778 -6.806 RESID 34 (N): HA 4.739 4.739 4.800 -0.061 RESID 34 (N): C 175.053 175.053 175.142 -0.089 RESID 34 (N): CA 53.170 53.170 53.173 -0.003 RESID 34 (N): CB 38.857 38.857 38.565 0.292 RESID 34 (N): H 7.777 7.777 8.567 -0.790 RESID 35 (G): N 106.758 106.758 109.919 -3.161 RESID 35 (G): C 173.201 173.201 173.394 -0.193 RESID 35 (G): CA 45.065 45.065 44.895 0.170 RESID 35 (G): H 7.875 7.875 8.055 -0.180 RESID 36 (F): N 118.486 118.486 119.222 -0.736 RESID 36 (F): HA 4.580 4.580 5.102 -0.522 RESID 36 (F): C 174.925 174.925 176.748 -1.823 RESID 36 (F): CA 57.975 57.975 57.915 0.060 RESID 36 (F): CB 39.542 39.542 39.976 -0.434 RESID 36 (F): H 7.537 7.537 8.733 -1.196 N HA C CA CB H RESID 3 (Y): -3.606 -0.007 0.297 0.383 1.399 -0.782 RESID 4 (G): -3.897 ----- 0.393 0.683 ----- -0.576 RESID 5 (N): -1.485 0.089 0.283 0.255 -0.521 -0.589 RESID 6 (G): 1.756 ----- 0.251 1.648 ----- 0.285 RESID 7 (V): 1.793 -0.151 0.250 1.221 0.408 -0.221 RESID 8 (H): -1.791 0.031 -1.144 -0.297 -1.832 -0.180 RESID 9 (L): 2.236 0.234 0.737 0.689 0.501 -0.078 RESID 10 (T): -2.373 0.224 -0.636 -1.794 1.135 0.629 RESID 11 (K): -0.509 -0.000 -0.787 0.685 0.146 0.434 RESID 12 (S): 1.361 0.038 0.453 0.601 -0.708 -0.145 RESID 13 (G): 1.363 ----- 1.407 1.796 ----- 0.865 RESID 14 (L): 2.069 0.184 0.945 -0.128 0.586 -0.219 RESID 15 (S): -2.418 0.164 -0.530 0.199 0.944 -0.375 RESID 16 (V): 0.277 0.133 0.308 1.585 0.272 0.025 RESID 17 (N): -0.115 0.289 0.003 -0.612 0.127 -0.160 RESID 18 (W): -1.518 0.159 -0.372 -1.062 -0.366 0.581 RESID 19 (G): 0.241 ----- 0.801 -0.031 ----- 0.375 RESID 20 (E): -0.094 0.053 -1.145 0.396 -1.408 0.884 RESID 21 (A): 0.160 0.051 1.035 0.515 -0.813 -0.131 RESID 22 (F): 0.867 0.391 0.759 -0.457 0.297 0.249 RESID 23 (S): -1.099 0.242 0.951 -0.367 0.112 0.510 RESID 24 (A): 2.820 0.071 0.758 0.696 -0.836 1.162 RESID 25 (G): -1.093 ----- -0.053 0.040 ----- 0.342 RESID 26 (V): -1.690 0.264 -0.172 0.007 0.554 0.723 RESID 27 (H): -3.358 -0.065 -1.428 0.755 -1.774 0.557 RESID 28 (R): -1.342 0.023 -0.052 0.965 -0.096 0.290 RESID 29 (L): 2.008 0.092 0.455 0.156 0.287 -0.056 RESID 30 (A): -0.236 0.083 0.396 -0.524 -0.778 0.352 RESID 31 (N): -2.454 0.053 0.075 -0.158 -1.003 0.055 RESID 32 (G): -1.361 ----- 2.056 0.638 ----- 0.023 RESID 33 (G): -2.515 ----- -0.521 0.981 ----- -0.120 RESID 34 (N): -6.806 -0.061 -0.089 -0.003 0.292 -0.790 RESID 35 (G): -3.161 ----- -0.193 0.170 ----- -0.180 RESID 36 (F): -0.736 -0.522 -1.823 0.060 -0.434 -1.196 DATA CS_STAT_INFO N RMS: 2.200 ppm Count: 35 Average Difference: 0.771 +/- 2.090 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 41 Average Difference: -0.065 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.800 ppm Count: 35 Average Difference: -0.097 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 35 Average Difference: -0.324 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 0.898 ppm Count: 27 Average Difference: 0.059 +/- 0.913 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 35 Average Difference: -0.079 +/- 0.517 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 119.803 1.574 RESID 2 (Y): HA 4.585 4.585 4.431 0.154 RESID 2 (Y): C 174.972 174.972 174.899 0.073 RESID 2 (Y): CA 58.119 58.119 57.767 0.352 RESID 2 (Y): CB 38.965 38.965 39.972 -1.007 RESID 2 (Y): H 8.202 8.202 8.386 -0.184 RESID 3 (Y): N 122.159 122.159 119.577 2.582 RESID 3 (Y): HA 4.522 4.522 4.240 0.282 RESID 3 (Y): C 175.832 175.832 176.010 -0.178 RESID 3 (Y): CA 58.105 58.105 57.621 0.484 RESID 3 (Y): CB 38.683 38.683 36.580 2.103 RESID 3 (Y): H 7.680 7.680 8.397 -0.717 RESID 4 (G): N 106.493 106.493 108.377 -1.884 RESID 4 (G): C 173.959 173.959 175.257 -1.298 RESID 4 (G): CA 45.733 45.733 44.590 1.143 RESID 4 (G): H 6.940 6.940 8.112 -1.172 RESID 5 (N): N 117.075 117.075 118.183 -1.108 RESID 5 (N): HA 4.724 4.724 4.559 0.165 RESID 5 (N): C 176.312 176.312 177.249 -0.937 RESID 5 (N): CA 54.293 54.293 54.235 0.058 RESID 5 (N): CB 38.349 38.349 38.442 -0.093 RESID 5 (N): H 7.973 7.973 8.403 -0.430 RESID 6 (G): N 107.279 107.279 106.482 0.797 RESID 6 (G): C 175.528 175.528 175.558 -0.030 RESID 6 (G): CA 46.523 46.523 45.617 0.906 RESID 6 (G): H 8.279 8.279 8.388 -0.109 RESID 7 (V): N 121.566 121.566 117.463 4.103 RESID 7 (V): HA 3.842 3.842 3.954 -0.112 RESID 7 (V): C 177.059 177.059 177.050 0.009 RESID 7 (V): CA 65.594 65.594 64.650 0.944 RESID 7 (V): CB 32.023 32.023 31.756 0.267 RESID 7 (V): H 7.835 7.835 7.788 0.047 RESID 8 (H): N 117.806 117.806 119.465 -1.659 RESID 8 (H): HA 4.526 4.526 4.518 0.008 RESID 8 (H): C 176.479 176.479 177.666 -1.187 RESID 8 (H): CA 57.952 57.952 59.217 -1.265 RESID 8 (H): CB 28.351 28.351 29.865 -1.514 RESID 8 (H): H 8.093 8.093 8.344 -0.251 RESID 9 (L): N 120.856 120.856 118.680 2.176 RESID 9 (L): HA 4.234 4.234 4.230 0.004 RESID 9 (L): C 178.449 178.449 177.917 0.532 RESID 9 (L): CA 57.781 57.781 57.274 0.507 RESID 9 (L): CB 42.254 42.254 41.806 0.448 RESID 9 (L): H 8.255 8.255 8.373 -0.118 RESID 10 (T): N 113.948 113.948 115.657 -1.709 RESID 10 (T): HA 4.194 4.194 3.981 0.213 RESID 10 (T): C 175.671 175.671 176.381 -0.710 RESID 10 (T): CA 65.157 65.157 66.810 -1.653 RESID 10 (T): CB 69.850 69.850 68.674 1.176 RESID 10 (T): H 8.008 8.008 7.255 0.753 RESID 11 (K): N 120.215 120.215 120.710 -0.495 RESID 11 (K): HA 4.182 4.182 4.098 0.084 RESID 11 (K): C 178.448 178.448 178.919 -0.471 RESID 11 (K): CA 59.104 59.104 58.516 0.588 RESID 11 (K): CB 32.165 32.165 32.116 0.049 RESID 11 (K): H 8.312 8.312 7.661 0.651 RESID 12 (S): N 114.597 114.597 113.624 0.973 RESID 12 (S): HA 4.318 4.318 4.196 0.122 RESID 12 (S): C 175.635 175.635 174.688 0.947 RESID 12 (S): CA 61.156 61.156 59.326 1.830 RESID 12 (S): CB 63.074 63.074 63.779 -0.705 RESID 12 (S): H 8.068 8.068 8.037 0.031 RESID 13 (G): N 109.563 109.563 108.381 1.182 RESID 13 (G): C 175.776 175.776 174.241 1.535 RESID 13 (G): CA 46.571 46.571 44.672 1.899 RESID 13 (G): H 8.216 8.216 7.390 0.826 RESID 14 (L): N 121.346 121.346 119.801 1.545 RESID 14 (L): HA 4.312 4.312 4.178 0.134 RESID 14 (L): C 178.624 178.624 177.568 1.056 RESID 14 (L): CA 57.484 57.484 57.697 -0.213 RESID 14 (L): CB 42.061 42.061 41.492 0.569 RESID 14 (L): H 8.173 8.173 8.364 -0.191 RESID 15 (S): N 113.795 113.795 115.714 -1.919 RESID 15 (S): HA 4.385 4.385 4.221 0.164 RESID 15 (S): C 175.964 175.964 176.666 -0.702 RESID 15 (S): CA 61.201 61.201 61.324 -0.123 RESID 15 (S): CB 63.397 63.397 63.068 0.329 RESID 15 (S): H 7.945 7.945 8.255 -0.310 RESID 16 (V): N 121.965 121.965 121.718 0.247 RESID 16 (V): HA 3.992 3.992 3.895 0.097 RESID 16 (V): C 177.176 177.176 177.022 0.154 RESID 16 (V): CA 65.419 65.419 64.344 1.075 RESID 16 (V): CB 32.014 32.014 31.325 0.689 RESID 16 (V): H 7.913 7.913 7.612 0.301 RESID 17 (N): N 118.754 118.754 119.398 -0.644 RESID 17 (N): HA 4.632 4.632 4.491 0.141 RESID 17 (N): C 176.930 176.930 177.077 -0.147 RESID 17 (N): CA 55.856 55.856 56.798 -0.942 RESID 17 (N): CB 38.635 38.635 38.733 -0.098 RESID 17 (N): H 8.001 8.001 8.261 -0.260 RESID 18 (W): N 120.811 120.811 122.414 -1.603 RESID 18 (W): HA 4.475 4.475 4.389 0.086 RESID 18 (W): C 177.778 177.778 178.289 -0.511 RESID 18 (W): CA 60.637 60.637 61.100 -0.463 RESID 18 (W): CB 28.840 28.840 29.438 -0.598 RESID 18 (W): H 8.408 8.408 7.894 0.514 RESID 19 (G): N 105.598 105.598 106.125 -0.527 RESID 19 (G): C 177.037 177.037 176.191 0.846 RESID 19 (G): CA 47.213 47.213 47.362 -0.149 RESID 19 (G): H 8.395 8.395 7.902 0.493 RESID 20 (E): N 121.656 121.656 122.078 -0.422 RESID 20 (E): HA 4.153 4.153 4.100 0.053 RESID 20 (E): C 177.792 177.792 179.129 -1.337 RESID 20 (E): CA 59.098 59.098 59.069 0.029 RESID 20 (E): CB 27.926 27.926 29.463 -1.537 RESID 20 (E): H 8.345 8.345 7.987 0.358 RESID 21 (A): N 122.688 122.688 121.997 0.691 RESID 21 (A): HA 4.106 4.106 4.082 0.024 RESID 21 (A): C 180.552 180.552 179.613 0.939 RESID 21 (A): CA 55.330 55.330 54.828 0.502 RESID 21 (A): CB 17.453 17.453 18.156 -0.703 RESID 21 (A): H 8.065 8.065 8.431 -0.366 RESID 22 (F): N 119.865 119.865 119.781 0.084 RESID 22 (F): HA 4.166 4.166 4.061 0.105 RESID 22 (F): C 177.877 177.877 177.292 0.585 RESID 22 (F): CA 61.103 61.103 60.733 0.371 RESID 22 (F): CB 38.986 38.986 39.218 -0.232 RESID 22 (F): H 8.856 8.856 7.982 0.874 RESID 23 (S): N 113.333 113.333 114.978 -1.645 RESID 23 (S): HA 4.112 4.112 3.915 0.197 RESID 23 (S): C 177.301 177.301 176.721 0.580 RESID 23 (S): CA 61.555 61.555 61.931 -0.376 RESID 23 (S): CB 63.024 63.024 63.022 0.002 RESID 23 (S): H 8.238 8.238 7.982 0.256 RESID 24 (A): N 125.834 125.834 124.760 1.074 RESID 24 (A): HA 4.157 4.157 4.033 0.124 RESID 24 (A): C 180.136 180.136 179.557 0.579 RESID 24 (A): CA 55.571 55.571 55.055 0.516 RESID 24 (A): CB 17.420 17.420 18.198 -0.777 RESID 24 (A): H 8.437 8.437 7.757 0.680 RESID 25 (G): N 106.183 106.183 106.533 -0.350 RESID 25 (G): C 175.966 175.966 176.161 -0.195 RESID 25 (G): CA 47.104 47.104 46.966 0.138 RESID 25 (G): H 8.038 8.038 7.604 0.434 RESID 26 (V): N 120.836 120.836 122.507 -1.671 RESID 26 (V): HA 3.648 3.648 3.412 0.236 RESID 26 (V): C 178.038 178.038 177.420 0.618 RESID 26 (V): CA 66.569 66.569 67.085 -0.516 RESID 26 (V): CB 31.556 31.556 30.962 0.594 RESID 26 (V): H 8.093 8.093 7.354 0.739 RESID 27 (H): N 115.116 115.116 119.492 -4.376 RESID 27 (H): HA 4.222 4.222 4.136 0.086 RESID 27 (H): C 176.446 176.446 177.376 -0.930 RESID 27 (H): CA 59.703 59.703 59.309 0.394 RESID 27 (H): CB 27.495 27.495 30.147 -2.652 RESID 27 (H): H 8.005 8.005 7.996 0.009 RESID 28 (R): N 119.021 119.021 119.601 -0.580 RESID 28 (R): HA 4.145 4.145 4.002 0.143 RESID 28 (R): C 178.390 178.390 178.238 0.152 RESID 28 (R): CA 59.211 59.211 58.117 1.094 RESID 28 (R): CB 29.503 29.503 29.569 -0.066 RESID 28 (R): H 8.090 8.090 7.538 0.552 RESID 29 (L): N 120.208 120.208 119.112 1.096 RESID 29 (L): HA 4.157 4.157 3.956 0.201 RESID 29 (L): C 179.176 179.176 178.868 0.308 RESID 29 (L): CA 57.446 57.446 57.847 -0.401 RESID 29 (L): CB 42.046 42.046 41.849 0.197 RESID 29 (L): H 8.057 8.057 8.107 -0.050 RESID 30 (A): N 120.604 120.604 120.243 0.361 RESID 30 (A): HA 4.197 4.197 4.037 0.160 RESID 30 (A): C 178.350 178.350 178.581 -0.231 RESID 30 (A): CA 53.843 53.843 54.531 -0.688 RESID 30 (A): CB 17.833 17.833 18.831 -0.998 RESID 30 (A): H 8.242 8.242 7.989 0.253 RESID 31 (N): N 114.606 114.606 117.996 -3.390 RESID 31 (N): HA 4.758 4.758 4.627 0.131 RESID 31 (N): C 175.996 175.996 174.987 1.009 RESID 31 (N): CA 53.339 53.339 52.533 0.806 RESID 31 (N): CB 39.096 39.096 36.931 2.165 RESID 31 (N): H 7.798 7.798 7.942 -0.144 RESID 32 (G): N 106.804 106.804 109.933 -3.129 RESID 32 (G): C 174.824 174.824 174.539 0.285 RESID 32 (G): CA 45.902 45.902 45.205 0.697 RESID 32 (G): H 8.021 8.021 7.927 0.094 RESID 33 (G): N 107.126 107.126 110.218 -3.092 RESID 33 (G): C 173.800 173.800 174.097 -0.297 RESID 33 (G): CA 45.412 45.412 44.654 0.758 RESID 33 (G): H 8.156 8.156 7.965 0.191 RESID 34 (N): N 116.972 116.972 121.421 -4.449 RESID 34 (N): HA 4.739 4.739 4.768 -0.029 RESID 34 (N): C 175.053 175.053 176.093 -1.040 RESID 34 (N): CA 53.170 53.170 54.254 -1.084 RESID 34 (N): CB 38.857 38.857 39.237 -0.380 RESID 34 (N): H 7.777 7.777 7.908 -0.131 RESID 35 (G): N 106.758 106.758 107.452 -0.694 RESID 35 (G): C 173.201 173.201 173.145 0.056 RESID 35 (G): CA 45.065 45.065 45.162 -0.097 RESID 35 (G): H 7.875 7.875 8.217 -0.342 RESID 36 (F): N 118.486 118.486 117.037 1.449 RESID 36 (F): HA 4.580 4.580 5.175 -0.595 RESID 36 (F): C 174.925 174.925 174.971 -0.046 RESID 36 (F): CA 57.975 57.975 56.307 1.668 RESID 36 (F): CB 39.542 39.542 40.313 -0.771 RESID 36 (F): H 7.537 7.537 7.393 0.144 N HA C CA CB H RESID 3 (Y): 2.582 0.282 -0.178 0.484 2.103 -0.717 RESID 4 (G): -1.884 ----- -1.298 1.143 ----- -1.172 RESID 5 (N): -1.108 0.165 -0.937 0.058 -0.093 -0.430 RESID 6 (G): 0.797 ----- -0.030 0.906 ----- -0.109 RESID 7 (V): 4.103 -0.112 0.009 0.944 0.267 0.047 RESID 8 (H): -1.659 0.008 -1.187 -1.265 -1.514 -0.251 RESID 9 (L): 2.176 0.004 0.532 0.507 0.448 -0.118 RESID 10 (T): -1.709 0.213 -0.710 -1.653 1.176 0.753 RESID 11 (K): -0.495 0.084 -0.471 0.588 0.049 0.651 RESID 12 (S): 0.973 0.122 0.947 1.830 -0.705 0.031 RESID 13 (G): 1.182 ----- 1.535 1.899 ----- 0.826 RESID 14 (L): 1.545 0.134 1.056 -0.213 0.569 -0.191 RESID 15 (S): -1.919 0.164 -0.702 -0.123 0.329 -0.310 RESID 16 (V): 0.247 0.097 0.154 1.075 0.689 0.301 RESID 17 (N): -0.644 0.141 -0.147 -0.942 -0.098 -0.260 RESID 18 (W): -1.603 0.086 -0.511 -0.463 -0.598 0.514 RESID 19 (G): -0.527 ----- 0.846 -0.149 ----- 0.493 RESID 20 (E): -0.422 0.053 -1.337 0.029 -1.537 0.358 RESID 21 (A): 0.691 0.024 0.939 0.502 -0.703 -0.366 RESID 22 (F): 0.084 0.105 0.585 0.371 -0.232 0.874 RESID 23 (S): -1.645 0.197 0.580 -0.376 0.002 0.256 RESID 24 (A): 1.074 0.124 0.579 0.516 -0.777 0.680 RESID 25 (G): -0.350 ----- -0.195 0.138 ----- 0.434 RESID 26 (V): -1.671 0.236 0.618 -0.516 0.594 0.739 RESID 27 (H): -4.376 0.086 -0.930 0.394 -2.652 0.009 RESID 28 (R): -0.580 0.143 0.152 1.094 -0.066 0.552 RESID 29 (L): 1.096 0.201 0.308 -0.401 0.197 -0.050 RESID 30 (A): 0.361 0.160 -0.231 -0.688 -0.998 0.253 RESID 31 (N): -3.390 0.131 1.009 0.806 2.165 -0.144 RESID 32 (G): -3.129 ----- 0.285 0.697 ----- 0.094 RESID 33 (G): -3.092 ----- -0.297 0.758 ----- 0.191 RESID 34 (N): -4.449 -0.029 -1.040 -1.084 -0.380 -0.131 RESID 35 (G): -0.694 ----- 0.056 -0.097 ----- -0.342 RESID 36 (F): 1.449 -0.595 -0.046 1.668 -0.771 0.144 DATA CS_STAT_INFO N RMS: 1.966 ppm Count: 35 Average Difference: 0.440 +/- 1.944 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 41 Average Difference: -0.066 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.723 ppm Count: 35 Average Difference: -0.000 +/- 0.734 ppm DATA CS_STAT_INFO CA RMS: 0.868 ppm Count: 35 Average Difference: -0.251 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 27 Average Difference: 0.131 +/- 1.039 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 35 Average Difference: -0.098 +/- 0.461 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 123.150 -1.773 RESID 2 (Y): HA 4.585 4.585 4.568 0.017 RESID 2 (Y): C 174.972 174.972 173.997 0.975 RESID 2 (Y): CA 58.119 58.119 57.553 0.566 RESID 2 (Y): CB 38.965 38.965 37.553 1.412 RESID 2 (Y): H 8.202 8.202 8.040 0.162 RESID 3 (Y): N 122.159 122.159 124.432 -2.273 RESID 3 (Y): HA 4.522 4.522 4.377 0.145 RESID 3 (Y): C 175.832 175.832 175.088 0.744 RESID 3 (Y): CA 58.105 58.105 57.476 0.629 RESID 3 (Y): CB 38.683 38.683 40.093 -1.411 RESID 3 (Y): H 7.680 7.680 8.093 -0.413 RESID 4 (G): N 106.493 106.493 113.303 -6.810 RESID 4 (G): C 173.959 173.959 173.515 0.444 RESID 4 (G): CA 45.733 45.733 45.198 0.535 RESID 4 (G): H 6.940 6.940 7.774 -0.834 RESID 5 (N): N 117.075 117.075 118.991 -1.916 RESID 5 (N): HA 4.724 4.724 4.605 0.119 RESID 5 (N): C 176.312 176.312 176.230 0.082 RESID 5 (N): CA 54.293 54.293 54.250 0.043 RESID 5 (N): CB 38.349 38.349 38.869 -0.520 RESID 5 (N): H 7.973 7.973 8.888 -0.915 RESID 6 (G): N 107.279 107.279 105.876 1.403 RESID 6 (G): C 175.528 175.528 175.155 0.373 RESID 6 (G): CA 46.523 46.523 44.802 1.721 RESID 6 (G): H 8.279 8.279 8.018 0.261 RESID 7 (V): N 121.566 121.566 117.774 3.792 RESID 7 (V): HA 3.842 3.842 3.894 -0.052 RESID 7 (V): C 177.059 177.059 176.314 0.745 RESID 7 (V): CA 65.594 65.594 64.444 1.150 RESID 7 (V): CB 32.023 32.023 31.595 0.428 RESID 7 (V): H 7.835 7.835 8.009 -0.174 RESID 8 (H): N 117.806 117.806 118.583 -0.777 RESID 8 (H): HA 4.526 4.526 4.494 0.032 RESID 8 (H): C 176.479 176.479 178.004 -1.525 RESID 8 (H): CA 57.952 57.952 58.785 -0.833 RESID 8 (H): CB 28.351 28.351 29.503 -1.152 RESID 8 (H): H 8.093 8.093 8.399 -0.306 RESID 9 (L): N 120.856 120.856 119.631 1.225 RESID 9 (L): HA 4.234 4.234 4.167 0.067 RESID 9 (L): C 178.449 178.449 178.136 0.313 RESID 9 (L): CA 57.781 57.781 57.582 0.199 RESID 9 (L): CB 42.254 42.254 41.637 0.617 RESID 9 (L): H 8.255 8.255 8.299 -0.044 RESID 10 (T): N 113.948 113.948 115.453 -1.505 RESID 10 (T): HA 4.194 4.194 4.001 0.193 RESID 10 (T): C 175.671 175.671 176.319 -0.648 RESID 10 (T): CA 65.157 65.157 66.844 -1.687 RESID 10 (T): CB 69.850 69.850 68.757 1.093 RESID 10 (T): H 8.008 8.008 7.321 0.687 RESID 11 (K): N 120.215 120.215 120.217 -0.002 RESID 11 (K): HA 4.182 4.182 4.194 -0.012 RESID 11 (K): C 178.448 178.448 179.046 -0.598 RESID 11 (K): CA 59.104 59.104 58.344 0.759 RESID 11 (K): CB 32.165 32.165 31.999 0.166 RESID 11 (K): H 8.312 8.312 7.794 0.518 RESID 12 (S): N 114.597 114.597 113.754 0.843 RESID 12 (S): HA 4.318 4.318 4.327 -0.009 RESID 12 (S): C 175.635 175.635 174.773 0.862 RESID 12 (S): CA 61.156 61.156 59.722 1.434 RESID 12 (S): CB 63.074 63.074 64.005 -0.931 RESID 12 (S): H 8.068 8.068 8.203 -0.135 RESID 13 (G): N 109.563 109.563 108.552 1.011 RESID 13 (G): C 175.776 175.776 174.313 1.463 RESID 13 (G): CA 46.571 46.571 44.710 1.861 RESID 13 (G): H 8.216 8.216 7.452 0.764 RESID 14 (L): N 121.346 121.346 118.736 2.610 RESID 14 (L): HA 4.312 4.312 4.243 0.069 RESID 14 (L): C 178.624 178.624 177.653 0.971 RESID 14 (L): CA 57.484 57.484 57.727 -0.243 RESID 14 (L): CB 42.061 42.061 41.628 0.433 RESID 14 (L): H 8.173 8.173 8.382 -0.209 RESID 15 (S): N 113.795 113.795 116.186 -2.391 RESID 15 (S): HA 4.385 4.385 4.260 0.125 RESID 15 (S): C 175.964 175.964 176.581 -0.617 RESID 15 (S): CA 61.201 61.201 61.624 -0.423 RESID 15 (S): CB 63.397 63.397 62.138 1.260 RESID 15 (S): H 7.945 7.945 8.327 -0.382 RESID 16 (V): N 121.965 121.965 122.252 -0.287 RESID 16 (V): HA 3.992 3.992 3.948 0.044 RESID 16 (V): C 177.176 177.176 177.123 0.053 RESID 16 (V): CA 65.419 65.419 64.348 1.071 RESID 16 (V): CB 32.014 32.014 31.511 0.503 RESID 16 (V): H 7.913 7.913 7.578 0.335 RESID 17 (N): N 118.754 118.754 119.225 -0.471 RESID 17 (N): HA 4.632 4.632 4.535 0.097 RESID 17 (N): C 176.930 176.930 177.177 -0.247 RESID 17 (N): CA 55.856 55.856 56.797 -0.941 RESID 17 (N): CB 38.635 38.635 38.819 -0.184 RESID 17 (N): H 8.001 8.001 8.204 -0.203 RESID 18 (W): N 120.811 120.811 122.288 -1.477 RESID 18 (W): HA 4.475 4.475 4.377 0.098 RESID 18 (W): C 177.778 177.778 178.225 -0.447 RESID 18 (W): CA 60.637 60.637 61.704 -1.067 RESID 18 (W): CB 28.840 28.840 29.566 -0.726 RESID 18 (W): H 8.408 8.408 8.060 0.348 RESID 19 (G): N 105.598 105.598 105.830 -0.232 RESID 19 (G): C 177.037 177.037 176.350 0.687 RESID 19 (G): CA 47.213 47.213 47.484 -0.271 RESID 19 (G): H 8.395 8.395 8.146 0.249 RESID 20 (E): N 121.656 121.656 121.753 -0.097 RESID 20 (E): HA 4.153 4.153 4.085 0.068 RESID 20 (E): C 177.792 177.792 178.815 -1.023 RESID 20 (E): CA 59.098 59.098 59.240 -0.142 RESID 20 (E): CB 27.926 27.926 29.520 -1.593 RESID 20 (E): H 8.345 8.345 7.673 0.672 RESID 21 (A): N 122.688 122.688 122.474 0.214 RESID 21 (A): HA 4.106 4.106 4.071 0.035 RESID 21 (A): C 180.552 180.552 179.560 0.992 RESID 21 (A): CA 55.330 55.330 54.830 0.501 RESID 21 (A): CB 17.453 17.453 18.246 -0.793 RESID 21 (A): H 8.065 8.065 7.808 0.257 RESID 22 (F): N 119.865 119.865 118.626 1.239 RESID 22 (F): HA 4.166 4.166 3.843 0.323 RESID 22 (F): C 177.877 177.877 177.312 0.565 RESID 22 (F): CA 61.103 61.103 61.125 -0.022 RESID 22 (F): CB 38.986 38.986 38.755 0.231 RESID 22 (F): H 8.856 8.856 8.369 0.487 RESID 23 (S): N 113.333 113.333 115.012 -1.679 RESID 23 (S): HA 4.112 4.112 3.972 0.140 RESID 23 (S): C 177.301 177.301 176.512 0.789 RESID 23 (S): CA 61.555 61.555 61.709 -0.154 RESID 23 (S): CB 63.024 63.024 63.142 -0.117 RESID 23 (S): H 8.238 8.238 7.815 0.423 RESID 24 (A): N 125.834 125.834 123.569 2.265 RESID 24 (A): HA 4.157 4.157 4.002 0.155 RESID 24 (A): C 180.136 180.136 179.506 0.630 RESID 24 (A): CA 55.571 55.571 54.651 0.920 RESID 24 (A): CB 17.420 17.420 18.310 -0.890 RESID 24 (A): H 8.437 8.437 7.312 1.125 RESID 25 (G): N 106.183 106.183 105.390 0.793 RESID 25 (G): C 175.966 175.966 175.869 0.097 RESID 25 (G): CA 47.104 47.104 46.903 0.201 RESID 25 (G): H 8.038 8.038 7.687 0.351 RESID 26 (V): N 120.836 120.836 121.833 -0.997 RESID 26 (V): HA 3.648 3.648 3.478 0.170 RESID 26 (V): C 178.038 178.038 177.057 0.981 RESID 26 (V): CA 66.569 66.569 66.495 0.074 RESID 26 (V): CB 31.556 31.556 31.206 0.350 RESID 26 (V): H 8.093 8.093 7.269 0.824 RESID 27 (H): N 115.116 115.116 119.441 -4.325 RESID 27 (H): HA 4.222 4.222 4.203 0.019 RESID 27 (H): C 176.446 176.446 177.376 -0.930 RESID 27 (H): CA 59.703 59.703 59.038 0.665 RESID 27 (H): CB 27.495 27.495 30.051 -2.556 RESID 27 (H): H 8.005 8.005 7.713 0.292 RESID 28 (R): N 119.021 119.021 119.446 -0.425 RESID 28 (R): HA 4.145 4.145 3.854 0.291 RESID 28 (R): C 178.390 178.390 178.538 -0.148 RESID 28 (R): CA 59.211 59.211 59.121 0.090 RESID 28 (R): CB 29.503 29.503 29.971 -0.468 RESID 28 (R): H 8.090 8.090 7.398 0.692 RESID 29 (L): N 120.208 120.208 118.824 1.384 RESID 29 (L): HA 4.157 4.157 4.016 0.141 RESID 29 (L): C 179.176 179.176 178.008 1.168 RESID 29 (L): CA 57.446 57.446 57.518 -0.072 RESID 29 (L): CB 42.046 42.046 42.035 0.011 RESID 29 (L): H 8.057 8.057 8.027 0.030 RESID 30 (A): N 120.604 120.604 119.625 0.979 RESID 30 (A): HA 4.197 4.197 4.076 0.121 RESID 30 (A): C 178.350 178.350 178.476 -0.126 RESID 30 (A): CA 53.843 53.843 54.465 -0.622 RESID 30 (A): CB 17.833 17.833 18.949 -1.116 RESID 30 (A): H 8.242 8.242 7.712 0.530 RESID 31 (N): N 114.606 114.606 115.924 -1.318 RESID 31 (N): HA 4.758 4.758 4.723 0.035 RESID 31 (N): C 175.996 175.996 175.991 0.005 RESID 31 (N): CA 53.339 53.339 54.982 -1.643 RESID 31 (N): CB 39.096 39.096 39.089 0.007 RESID 31 (N): H 7.798 7.798 7.547 0.251 RESID 32 (G): N 106.804 106.804 107.893 -1.089 RESID 32 (G): C 174.824 174.824 174.108 0.716 RESID 32 (G): CA 45.902 45.902 44.550 1.352 RESID 32 (G): H 8.021 8.021 7.954 0.067 RESID 33 (G): N 107.126 107.126 107.747 -0.621 RESID 33 (G): C 173.800 173.800 173.019 0.781 RESID 33 (G): CA 45.412 45.412 44.559 0.853 RESID 33 (G): H 8.156 8.156 8.155 0.001 RESID 34 (N): N 116.972 116.972 119.053 -2.081 RESID 34 (N): HA 4.739 4.739 5.091 -0.352 RESID 34 (N): C 175.053 175.053 174.822 0.231 RESID 34 (N): CA 53.170 53.170 52.233 0.936 RESID 34 (N): CB 38.857 38.857 40.102 -1.245 RESID 34 (N): H 7.777 7.777 8.340 -0.563 RESID 35 (G): N 106.758 106.758 108.115 -1.357 RESID 35 (G): C 173.201 173.201 173.863 -0.662 RESID 35 (G): CA 45.065 45.065 44.669 0.397 RESID 35 (G): H 7.875 7.875 8.217 -0.342 RESID 36 (F): N 118.486 118.486 123.710 -5.224 RESID 36 (F): HA 4.580 4.580 5.094 -0.514 RESID 36 (F): C 174.925 174.925 176.893 -1.968 RESID 36 (F): CA 57.975 57.975 58.874 -0.899 RESID 36 (F): CB 39.542 39.542 39.291 0.251 RESID 36 (F): H 7.537 7.537 8.957 -1.420 N HA C CA CB H RESID 3 (Y): -2.273 0.145 0.744 0.629 -1.411 -0.413 RESID 4 (G): -6.810 ----- 0.444 0.535 ----- -0.834 RESID 5 (N): -1.916 0.119 0.082 0.043 -0.520 -0.915 RESID 6 (G): 1.403 ----- 0.373 1.721 ----- 0.261 RESID 7 (V): 3.792 -0.052 0.745 1.150 0.428 -0.174 RESID 8 (H): -0.777 0.032 -1.525 -0.833 -1.152 -0.306 RESID 9 (L): 1.225 0.067 0.313 0.199 0.617 -0.044 RESID 10 (T): -1.505 0.193 -0.648 -1.687 1.093 0.687 RESID 11 (K): -0.002 -0.012 -0.598 0.759 0.166 0.518 RESID 12 (S): 0.843 -0.009 0.862 1.434 -0.931 -0.135 RESID 13 (G): 1.011 ----- 1.463 1.861 ----- 0.764 RESID 14 (L): 2.610 0.069 0.971 -0.243 0.433 -0.209 RESID 15 (S): -2.391 0.125 -0.617 -0.423 1.260 -0.382 RESID 16 (V): -0.287 0.044 0.053 1.071 0.503 0.335 RESID 17 (N): -0.471 0.097 -0.247 -0.941 -0.184 -0.203 RESID 18 (W): -1.477 0.098 -0.447 -1.067 -0.726 0.348 RESID 19 (G): -0.232 ----- 0.687 -0.271 ----- 0.249 RESID 20 (E): -0.097 0.068 -1.023 -0.142 -1.593 0.672 RESID 21 (A): 0.214 0.035 0.992 0.501 -0.793 0.257 RESID 22 (F): 1.239 0.323 0.565 -0.022 0.231 0.487 RESID 23 (S): -1.679 0.140 0.789 -0.154 -0.117 0.423 RESID 24 (A): 2.265 0.155 0.630 0.920 -0.890 1.125 RESID 25 (G): 0.793 ----- 0.097 0.201 ----- 0.351 RESID 26 (V): -0.997 0.170 0.981 0.074 0.350 0.824 RESID 27 (H): -4.325 0.019 -0.930 0.665 -2.556 0.292 RESID 28 (R): -0.425 0.291 -0.148 0.090 -0.468 0.692 RESID 29 (L): 1.384 0.141 1.168 -0.072 0.011 0.030 RESID 30 (A): 0.979 0.121 -0.126 -0.622 -1.116 0.530 RESID 31 (N): -1.318 0.035 0.005 -1.643 0.007 0.251 RESID 32 (G): -1.089 ----- 0.716 1.352 ----- 0.067 RESID 33 (G): -0.621 ----- 0.781 0.853 ----- 0.001 RESID 34 (N): -2.081 -0.352 0.231 0.936 -1.245 -0.563 RESID 35 (G): -1.357 ----- -0.662 0.397 ----- -0.342 RESID 36 (F): -5.224 -0.514 -1.968 -0.899 0.251 -1.420 DATA CS_STAT_INFO N RMS: 2.175 ppm Count: 35 Average Difference: 0.611 +/- 2.118 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 41 Average Difference: -0.073 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.804 ppm Count: 35 Average Difference: -0.164 +/- 0.799 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 35 Average Difference: -0.198 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 27 Average Difference: 0.257 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 35 Average Difference: -0.097 +/- 0.538 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 120.566 0.811 RESID 2 (Y): HA 4.585 4.585 4.680 -0.095 RESID 2 (Y): C 174.972 174.972 174.096 0.876 RESID 2 (Y): CA 58.119 58.119 57.403 0.716 RESID 2 (Y): CB 38.965 38.965 40.110 -1.145 RESID 2 (Y): H 8.202 8.202 8.207 -0.005 RESID 3 (Y): N 122.159 122.159 127.528 -5.369 RESID 3 (Y): HA 4.522 4.522 4.565 -0.043 RESID 3 (Y): C 175.832 175.832 175.306 0.526 RESID 3 (Y): CA 58.105 58.105 57.494 0.611 RESID 3 (Y): CB 38.683 38.683 37.998 0.685 RESID 3 (Y): H 7.680 7.680 8.353 -0.673 RESID 4 (G): N 106.493 106.493 112.620 -6.127 RESID 4 (G): C 173.959 173.959 173.872 0.087 RESID 4 (G): CA 45.733 45.733 44.495 1.238 RESID 4 (G): H 6.940 6.940 7.772 -0.832 RESID 5 (N): N 117.075 117.075 119.743 -2.668 RESID 5 (N): HA 4.724 4.724 4.728 -0.004 RESID 5 (N): C 176.312 176.312 175.615 0.697 RESID 5 (N): CA 54.293 54.293 52.961 1.332 RESID 5 (N): CB 38.349 38.349 37.019 1.330 RESID 5 (N): H 7.973 7.973 8.413 -0.440 RESID 6 (G): N 107.279 107.279 108.975 -1.696 RESID 6 (G): C 175.528 175.528 175.340 0.188 RESID 6 (G): CA 46.523 46.523 45.257 1.266 RESID 6 (G): H 8.279 8.279 8.263 0.016 RESID 7 (V): N 121.566 121.566 120.641 0.925 RESID 7 (V): HA 3.842 3.842 3.846 -0.004 RESID 7 (V): C 177.059 177.059 177.025 0.034 RESID 7 (V): CA 65.594 65.594 64.738 0.856 RESID 7 (V): CB 32.023 32.023 31.096 0.927 RESID 7 (V): H 7.835 7.835 7.998 -0.163 RESID 8 (H): N 117.806 117.806 119.592 -1.786 RESID 8 (H): HA 4.526 4.526 4.421 0.105 RESID 8 (H): C 176.479 176.479 177.502 -1.023 RESID 8 (H): CA 57.952 57.952 58.157 -0.205 RESID 8 (H): CB 28.351 28.351 30.078 -1.727 RESID 8 (H): H 8.093 8.093 8.183 -0.090 RESID 9 (L): N 120.856 120.856 118.120 2.736 RESID 9 (L): HA 4.234 4.234 4.073 0.161 RESID 9 (L): C 178.449 178.449 178.122 0.327 RESID 9 (L): CA 57.781 57.781 57.359 0.422 RESID 9 (L): CB 42.254 42.254 41.850 0.404 RESID 9 (L): H 8.255 8.255 8.324 -0.069 RESID 10 (T): N 113.948 113.948 115.788 -1.840 RESID 10 (T): HA 4.194 4.194 3.985 0.209 RESID 10 (T): C 175.671 175.671 176.327 -0.656 RESID 10 (T): CA 65.157 65.157 67.174 -2.017 RESID 10 (T): CB 69.850 69.850 68.657 1.193 RESID 10 (T): H 8.008 8.008 7.388 0.620 RESID 11 (K): N 120.215 120.215 120.786 -0.571 RESID 11 (K): HA 4.182 4.182 4.148 0.034 RESID 11 (K): C 178.448 178.448 179.090 -0.642 RESID 11 (K): CA 59.104 59.104 58.637 0.467 RESID 11 (K): CB 32.165 32.165 32.488 -0.323 RESID 11 (K): H 8.312 8.312 7.888 0.424 RESID 12 (S): N 114.597 114.597 113.721 0.876 RESID 12 (S): HA 4.318 4.318 4.328 -0.010 RESID 12 (S): C 175.635 175.635 175.299 0.336 RESID 12 (S): CA 61.156 61.156 60.800 0.356 RESID 12 (S): CB 63.074 63.074 64.144 -1.070 RESID 12 (S): H 8.068 8.068 8.276 -0.208 RESID 13 (G): N 109.563 109.563 107.544 2.019 RESID 13 (G): C 175.776 175.776 173.935 1.841 RESID 13 (G): CA 46.571 46.571 45.377 1.194 RESID 13 (G): H 8.216 8.216 7.762 0.454 RESID 14 (L): N 121.346 121.346 120.145 1.201 RESID 14 (L): HA 4.312 4.312 4.163 0.149 RESID 14 (L): C 178.624 178.624 177.573 1.051 RESID 14 (L): CA 57.484 57.484 57.850 -0.366 RESID 14 (L): CB 42.061 42.061 41.574 0.487 RESID 14 (L): H 8.173 8.173 7.937 0.236 RESID 15 (S): N 113.795 113.795 115.623 -1.828 RESID 15 (S): HA 4.385 4.385 4.248 0.137 RESID 15 (S): C 175.964 175.964 176.726 -0.762 RESID 15 (S): CA 61.201 61.201 61.139 0.062 RESID 15 (S): CB 63.397 63.397 63.090 0.307 RESID 15 (S): H 7.945 7.945 8.217 -0.272 RESID 16 (V): N 121.965 121.965 119.992 1.973 RESID 16 (V): HA 3.992 3.992 3.833 0.159 RESID 16 (V): C 177.176 177.176 176.626 0.550 RESID 16 (V): CA 65.419 65.419 64.650 0.769 RESID 16 (V): CB 32.014 32.014 31.814 0.200 RESID 16 (V): H 7.913 7.913 8.076 -0.163 RESID 17 (N): N 118.754 118.754 118.364 0.390 RESID 17 (N): HA 4.632 4.632 4.517 0.115 RESID 17 (N): C 176.930 176.930 177.159 -0.229 RESID 17 (N): CA 55.856 55.856 56.761 -0.905 RESID 17 (N): CB 38.635 38.635 38.456 0.179 RESID 17 (N): H 8.001 8.001 8.749 -0.748 RESID 18 (W): N 120.811 120.811 122.612 -1.801 RESID 18 (W): HA 4.475 4.475 4.417 0.058 RESID 18 (W): C 177.778 177.778 177.729 0.049 RESID 18 (W): CA 60.637 60.637 60.094 0.543 RESID 18 (W): CB 28.840 28.840 29.809 -0.969 RESID 18 (W): H 8.408 8.408 7.807 0.601 RESID 19 (G): N 105.598 105.598 106.749 -1.151 RESID 19 (G): C 177.037 177.037 176.009 1.028 RESID 19 (G): CA 47.213 47.213 47.318 -0.105 RESID 19 (G): H 8.395 8.395 7.915 0.480 RESID 20 (E): N 121.656 121.656 121.693 -0.037 RESID 20 (E): HA 4.153 4.153 4.036 0.117 RESID 20 (E): C 177.792 177.792 178.935 -1.143 RESID 20 (E): CA 59.098 59.098 59.206 -0.108 RESID 20 (E): CB 27.926 27.926 29.336 -1.410 RESID 20 (E): H 8.345 8.345 7.748 0.597 RESID 21 (A): N 122.688 122.688 122.220 0.468 RESID 21 (A): HA 4.106 4.106 4.101 0.005 RESID 21 (A): C 180.552 180.552 179.749 0.803 RESID 21 (A): CA 55.330 55.330 54.731 0.599 RESID 21 (A): CB 17.453 17.453 18.228 -0.775 RESID 21 (A): H 8.065 8.065 7.591 0.474 RESID 22 (F): N 119.865 119.865 119.211 0.654 RESID 22 (F): HA 4.166 4.166 3.957 0.209 RESID 22 (F): C 177.877 177.877 177.132 0.745 RESID 22 (F): CA 61.103 61.103 59.175 1.928 RESID 22 (F): CB 38.986 38.986 38.875 0.111 RESID 22 (F): H 8.856 8.856 7.775 1.081 RESID 23 (S): N 113.333 113.333 115.305 -1.972 RESID 23 (S): HA 4.112 4.112 3.838 0.274 RESID 23 (S): C 177.301 177.301 176.544 0.757 RESID 23 (S): CA 61.555 61.555 61.836 -0.281 RESID 23 (S): CB 63.024 63.024 63.061 -0.037 RESID 23 (S): H 8.238 8.238 8.128 0.110 RESID 24 (A): N 125.834 125.834 121.826 4.008 RESID 24 (A): HA 4.157 4.157 4.055 0.102 RESID 24 (A): C 180.136 180.136 179.503 0.633 RESID 24 (A): CA 55.571 55.571 54.612 0.959 RESID 24 (A): CB 17.420 17.420 18.303 -0.883 RESID 24 (A): H 8.437 8.437 7.729 0.708 RESID 25 (G): N 106.183 106.183 107.006 -0.823 RESID 25 (G): C 175.966 175.966 176.001 -0.035 RESID 25 (G): CA 47.104 47.104 46.642 0.462 RESID 25 (G): H 8.038 8.038 7.541 0.497 RESID 26 (V): N 120.836 120.836 122.791 -1.955 RESID 26 (V): HA 3.648 3.648 3.376 0.272 RESID 26 (V): C 178.038 178.038 177.259 0.779 RESID 26 (V): CA 66.569 66.569 66.988 -0.419 RESID 26 (V): CB 31.556 31.556 30.852 0.704 RESID 26 (V): H 8.093 8.093 7.472 0.621 RESID 27 (H): N 115.116 115.116 118.973 -3.857 RESID 27 (H): HA 4.222 4.222 4.190 0.032 RESID 27 (H): C 176.446 176.446 177.342 -0.896 RESID 27 (H): CA 59.703 59.703 59.246 0.457 RESID 27 (H): CB 27.495 27.495 30.259 -2.764 RESID 27 (H): H 8.005 8.005 7.664 0.341 RESID 28 (R): N 119.021 119.021 119.232 -0.211 RESID 28 (R): HA 4.145 4.145 3.900 0.245 RESID 28 (R): C 178.390 178.390 178.330 0.060 RESID 28 (R): CA 59.211 59.211 58.677 0.534 RESID 28 (R): CB 29.503 29.503 29.882 -0.379 RESID 28 (R): H 8.090 8.090 7.410 0.680 RESID 29 (L): N 120.208 120.208 119.118 1.090 RESID 29 (L): HA 4.157 4.157 4.003 0.154 RESID 29 (L): C 179.176 179.176 178.838 0.338 RESID 29 (L): CA 57.446 57.446 57.642 -0.196 RESID 29 (L): CB 42.046 42.046 41.917 0.129 RESID 29 (L): H 8.057 8.057 8.129 -0.072 RESID 30 (A): N 120.604 120.604 120.725 -0.121 RESID 30 (A): HA 4.197 4.197 4.032 0.165 RESID 30 (A): C 178.350 178.350 178.689 -0.339 RESID 30 (A): CA 53.843 53.843 54.937 -1.094 RESID 30 (A): CB 17.833 17.833 18.345 -0.512 RESID 30 (A): H 8.242 8.242 7.897 0.345 RESID 31 (N): N 114.606 114.606 116.323 -1.717 RESID 31 (N): HA 4.758 4.758 4.702 0.056 RESID 31 (N): C 175.996 175.996 177.588 -1.592 RESID 31 (N): CA 53.339 53.339 53.933 -0.594 RESID 31 (N): CB 39.096 39.096 38.754 0.342 RESID 31 (N): H 7.798 7.798 7.623 0.175 RESID 32 (G): N 106.804 106.804 107.494 -0.690 RESID 32 (G): C 174.824 174.824 174.330 0.494 RESID 32 (G): CA 45.902 45.902 45.971 -0.070 RESID 32 (G): H 8.021 8.021 8.290 -0.269 RESID 33 (G): N 107.126 107.126 108.496 -1.370 RESID 33 (G): C 173.800 173.800 175.142 -1.342 RESID 33 (G): CA 45.412 45.412 45.164 0.248 RESID 33 (G): H 8.156 8.156 8.448 -0.292 RESID 34 (N): N 116.972 116.972 121.411 -4.439 RESID 34 (N): HA 4.739 4.739 4.848 -0.109 RESID 34 (N): C 175.053 175.053 176.548 -1.495 RESID 34 (N): CA 53.170 53.170 53.030 0.140 RESID 34 (N): CB 38.857 38.857 38.986 -0.129 RESID 34 (N): H 7.777 7.777 8.687 -0.910 RESID 35 (G): N 106.758 106.758 108.163 -1.405 RESID 35 (G): C 173.201 173.201 174.507 -1.306 RESID 35 (G): CA 45.065 45.065 44.782 0.283 RESID 35 (G): H 7.875 7.875 8.226 -0.351 RESID 36 (F): N 118.486 118.486 115.994 2.492 RESID 36 (F): HA 4.580 4.580 5.059 -0.479 RESID 36 (F): C 174.925 174.925 176.910 -1.985 RESID 36 (F): CA 57.975 57.975 57.644 0.331 RESID 36 (F): CB 39.542 39.542 39.499 0.042 RESID 36 (F): H 7.537 7.537 8.388 -0.851 N HA C CA CB H RESID 3 (Y): -5.369 -0.043 0.526 0.611 0.685 -0.673 RESID 4 (G): -6.127 ----- 0.087 1.238 ----- -0.832 RESID 5 (N): -2.668 -0.004 0.697 1.332 1.330 -0.440 RESID 6 (G): -1.696 ----- 0.188 1.266 ----- 0.016 RESID 7 (V): 0.925 -0.004 0.034 0.856 0.927 -0.163 RESID 8 (H): -1.786 0.105 -1.023 -0.205 -1.727 -0.090 RESID 9 (L): 2.736 0.161 0.327 0.422 0.404 -0.069 RESID 10 (T): -1.840 0.209 -0.656 -2.017 1.193 0.620 RESID 11 (K): -0.571 0.034 -0.642 0.467 -0.323 0.424 RESID 12 (S): 0.876 -0.010 0.336 0.356 -1.070 -0.208 RESID 13 (G): 2.019 ----- 1.841 1.194 ----- 0.454 RESID 14 (L): 1.201 0.149 1.051 -0.366 0.487 0.236 RESID 15 (S): -1.828 0.137 -0.762 0.062 0.307 -0.272 RESID 16 (V): 1.973 0.159 0.550 0.769 0.200 -0.163 RESID 17 (N): 0.390 0.115 -0.229 -0.905 0.179 -0.748 RESID 18 (W): -1.801 0.058 0.049 0.543 -0.969 0.601 RESID 19 (G): -1.151 ----- 1.028 -0.105 ----- 0.480 RESID 20 (E): -0.037 0.117 -1.143 -0.108 -1.410 0.597 RESID 21 (A): 0.468 0.005 0.803 0.599 -0.775 0.474 RESID 22 (F): 0.654 0.209 0.745 1.928 0.111 1.081 RESID 23 (S): -1.972 0.274 0.757 -0.281 -0.037 0.110 RESID 24 (A): 4.008 0.102 0.633 0.959 -0.883 0.708 RESID 25 (G): -0.823 ----- -0.035 0.462 ----- 0.497 RESID 26 (V): -1.955 0.272 0.779 -0.419 0.704 0.621 RESID 27 (H): -3.857 0.032 -0.896 0.457 -2.764 0.341 RESID 28 (R): -0.211 0.245 0.060 0.534 -0.379 0.680 RESID 29 (L): 1.090 0.154 0.338 -0.196 0.129 -0.072 RESID 30 (A): -0.121 0.165 -0.339 -1.094 -0.512 0.345 RESID 31 (N): -1.717 0.056 -1.592 -0.594 0.342 0.175 RESID 32 (G): -0.690 ----- 0.494 -0.070 ----- -0.269 RESID 33 (G): -1.370 ----- -1.342 0.248 ----- -0.292 RESID 34 (N): -4.439 -0.109 -1.495 0.140 -0.129 -0.910 RESID 35 (G): -1.405 ----- -1.306 0.283 ----- -0.351 RESID 36 (F): 2.492 -0.479 -1.985 0.331 0.042 -0.851 DATA CS_STAT_INFO N RMS: 2.299 ppm Count: 35 Average Difference: 0.680 +/- 2.228 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 41 Average Difference: -0.057 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 35 Average Difference: 0.036 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 0.798 ppm Count: 35 Average Difference: -0.269 +/- 0.762 ppm DATA CS_STAT_INFO CB RMS: 0.936 ppm Count: 27 Average Difference: 0.188 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 35 Average Difference: -0.059 +/- 0.510 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 121.458 -0.081 RESID 2 (Y): HA 4.585 4.585 4.313 0.272 RESID 2 (Y): C 174.972 174.972 174.850 0.122 RESID 2 (Y): CA 58.119 58.119 58.676 -0.557 RESID 2 (Y): CB 38.965 38.965 37.235 1.730 RESID 2 (Y): H 8.202 8.202 8.416 -0.214 RESID 3 (Y): N 122.159 122.159 119.517 2.642 RESID 3 (Y): HA 4.522 4.522 4.475 0.047 RESID 3 (Y): C 175.832 175.832 177.045 -1.213 RESID 3 (Y): CA 58.105 58.105 60.041 -1.936 RESID 3 (Y): CB 38.683 38.683 39.376 -0.693 RESID 3 (Y): H 7.680 7.680 8.194 -0.514 RESID 4 (G): N 106.493 106.493 108.097 -1.604 RESID 4 (G): C 173.959 173.959 174.341 -0.382 RESID 4 (G): CA 45.733 45.733 44.665 1.068 RESID 4 (G): H 6.940 6.940 8.137 -1.197 RESID 5 (N): N 117.075 117.075 124.172 -7.097 RESID 5 (N): HA 4.724 4.724 4.783 -0.059 RESID 5 (N): C 176.312 176.312 175.207 1.105 RESID 5 (N): CA 54.293 54.293 53.127 1.166 RESID 5 (N): CB 38.349 38.349 37.667 0.682 RESID 5 (N): H 7.973 7.973 8.661 -0.688 RESID 6 (G): N 107.279 107.279 110.322 -3.043 RESID 6 (G): C 175.528 175.528 174.751 0.777 RESID 6 (G): CA 46.523 46.523 44.463 2.060 RESID 6 (G): H 8.279 8.279 8.214 0.065 RESID 7 (V): N 121.566 121.566 120.268 1.298 RESID 7 (V): HA 3.842 3.842 3.744 0.098 RESID 7 (V): C 177.059 177.059 176.911 0.148 RESID 7 (V): CA 65.594 65.594 64.580 1.014 RESID 7 (V): CB 32.023 32.023 31.885 0.138 RESID 7 (V): H 7.835 7.835 7.329 0.506 RESID 8 (H): N 117.806 117.806 118.374 -0.568 RESID 8 (H): HA 4.526 4.526 4.415 0.111 RESID 8 (H): C 176.479 176.479 177.527 -1.048 RESID 8 (H): CA 57.952 57.952 59.529 -1.577 RESID 8 (H): CB 28.351 28.351 29.577 -1.226 RESID 8 (H): H 8.093 8.093 8.282 -0.189 RESID 9 (L): N 120.856 120.856 119.445 1.411 RESID 9 (L): HA 4.234 4.234 4.097 0.137 RESID 9 (L): C 178.449 178.449 177.641 0.808 RESID 9 (L): CA 57.781 57.781 57.312 0.469 RESID 9 (L): CB 42.254 42.254 41.666 0.588 RESID 9 (L): H 8.255 8.255 8.223 0.032 RESID 10 (T): N 113.948 113.948 115.452 -1.504 RESID 10 (T): HA 4.194 4.194 3.954 0.240 RESID 10 (T): C 175.671 175.671 176.315 -0.644 RESID 10 (T): CA 65.157 65.157 66.656 -1.499 RESID 10 (T): CB 69.850 69.850 68.678 1.171 RESID 10 (T): H 8.008 8.008 7.273 0.735 RESID 11 (K): N 120.215 120.215 120.244 -0.029 RESID 11 (K): HA 4.182 4.182 4.161 0.021 RESID 11 (K): C 178.448 178.448 179.041 -0.593 RESID 11 (K): CA 59.104 59.104 58.548 0.556 RESID 11 (K): CB 32.165 32.165 32.121 0.044 RESID 11 (K): H 8.312 8.312 7.782 0.530 RESID 12 (S): N 114.597 114.597 113.576 1.021 RESID 12 (S): HA 4.318 4.318 4.308 0.010 RESID 12 (S): C 175.635 175.635 174.793 0.842 RESID 12 (S): CA 61.156 61.156 59.928 1.228 RESID 12 (S): CB 63.074 63.074 64.022 -0.948 RESID 12 (S): H 8.068 8.068 8.155 -0.087 RESID 13 (G): N 109.563 109.563 108.689 0.874 RESID 13 (G): C 175.776 175.776 174.306 1.470 RESID 13 (G): CA 46.571 46.571 44.719 1.852 RESID 13 (G): H 8.216 8.216 7.419 0.797 RESID 14 (L): N 121.346 121.346 118.850 2.496 RESID 14 (L): HA 4.312 4.312 4.172 0.140 RESID 14 (L): C 178.624 178.624 177.694 0.930 RESID 14 (L): CA 57.484 57.484 57.796 -0.312 RESID 14 (L): CB 42.061 42.061 41.546 0.515 RESID 14 (L): H 8.173 8.173 8.362 -0.189 RESID 15 (S): N 113.795 113.795 116.141 -2.346 RESID 15 (S): HA 4.385 4.385 4.278 0.107 RESID 15 (S): C 175.964 175.964 176.456 -0.492 RESID 15 (S): CA 61.201 61.201 62.054 -0.853 RESID 15 (S): CB 63.397 63.397 62.491 0.906 RESID 15 (S): H 7.945 7.945 8.374 -0.429 RESID 16 (V): N 121.965 121.965 121.513 0.452 RESID 16 (V): HA 3.992 3.992 3.913 0.079 RESID 16 (V): C 177.176 177.176 177.132 0.044 RESID 16 (V): CA 65.419 65.419 64.109 1.310 RESID 16 (V): CB 32.014 32.014 31.386 0.628 RESID 16 (V): H 7.913 7.913 7.799 0.114 RESID 17 (N): N 118.754 118.754 119.779 -1.025 RESID 17 (N): HA 4.632 4.632 4.538 0.094 RESID 17 (N): C 176.930 176.930 176.624 0.306 RESID 17 (N): CA 55.856 55.856 56.765 -0.909 RESID 17 (N): CB 38.635 38.635 38.492 0.142 RESID 17 (N): H 8.001 8.001 8.475 -0.474 RESID 18 (W): N 120.811 120.811 122.092 -1.281 RESID 18 (W): HA 4.475 4.475 4.379 0.096 RESID 18 (W): C 177.778 177.778 178.328 -0.550 RESID 18 (W): CA 60.637 60.637 59.865 0.772 RESID 18 (W): CB 28.840 28.840 29.895 -1.056 RESID 18 (W): H 8.408 8.408 8.101 0.307 RESID 19 (G): N 105.598 105.598 106.203 -0.605 RESID 19 (G): C 177.037 177.037 175.971 1.066 RESID 19 (G): CA 47.213 47.213 47.239 -0.026 RESID 19 (G): H 8.395 8.395 7.957 0.438 RESID 20 (E): N 121.656 121.656 122.915 -1.259 RESID 20 (E): HA 4.153 4.153 4.063 0.090 RESID 20 (E): C 177.792 177.792 179.049 -1.257 RESID 20 (E): CA 59.098 59.098 59.428 -0.330 RESID 20 (E): CB 27.926 27.926 29.685 -1.759 RESID 20 (E): H 8.345 8.345 7.874 0.471 RESID 21 (A): N 122.688 122.688 122.538 0.150 RESID 21 (A): HA 4.106 4.106 4.067 0.039 RESID 21 (A): C 180.552 180.552 179.321 1.231 RESID 21 (A): CA 55.330 55.330 55.049 0.281 RESID 21 (A): CB 17.453 17.453 18.451 -0.998 RESID 21 (A): H 8.065 8.065 8.598 -0.533 RESID 22 (F): N 119.865 119.865 119.097 0.768 RESID 22 (F): HA 4.166 4.166 3.752 0.414 RESID 22 (F): C 177.877 177.877 177.108 0.769 RESID 22 (F): CA 61.103 61.103 61.168 -0.065 RESID 22 (F): CB 38.986 38.986 39.048 -0.062 RESID 22 (F): H 8.856 8.856 8.280 0.576 RESID 23 (S): N 113.333 113.333 115.157 -1.824 RESID 23 (S): HA 4.112 4.112 3.970 0.142 RESID 23 (S): C 177.301 177.301 176.733 0.568 RESID 23 (S): CA 61.555 61.555 61.370 0.185 RESID 23 (S): CB 63.024 63.024 63.111 -0.087 RESID 23 (S): H 8.238 8.238 8.013 0.225 RESID 24 (A): N 125.834 125.834 123.023 2.811 RESID 24 (A): HA 4.157 4.157 4.090 0.067 RESID 24 (A): C 180.136 180.136 179.595 0.541 RESID 24 (A): CA 55.571 55.571 54.551 1.020 RESID 24 (A): CB 17.420 17.420 18.201 -0.781 RESID 24 (A): H 8.437 8.437 7.807 0.630 RESID 25 (G): N 106.183 106.183 106.044 0.139 RESID 25 (G): C 175.966 175.966 175.921 0.045 RESID 25 (G): CA 47.104 47.104 46.775 0.329 RESID 25 (G): H 8.038 8.038 7.597 0.441 RESID 26 (V): N 120.836 120.836 123.207 -2.371 RESID 26 (V): HA 3.648 3.648 3.525 0.123 RESID 26 (V): C 178.038 178.038 177.327 0.711 RESID 26 (V): CA 66.569 66.569 66.240 0.329 RESID 26 (V): CB 31.556 31.556 31.003 0.553 RESID 26 (V): H 8.093 8.093 7.155 0.938 RESID 27 (H): N 115.116 115.116 119.362 -4.246 RESID 27 (H): HA 4.222 4.222 4.255 -0.033 RESID 27 (H): C 176.446 176.446 177.711 -1.265 RESID 27 (H): CA 59.703 59.703 60.376 -0.673 RESID 27 (H): CB 27.495 27.495 29.987 -2.492 RESID 27 (H): H 8.005 8.005 7.663 0.342 RESID 28 (R): N 119.021 119.021 118.403 0.618 RESID 28 (R): HA 4.145 4.145 4.134 0.011 RESID 28 (R): C 178.390 178.390 178.707 -0.317 RESID 28 (R): CA 59.211 59.211 59.333 -0.122 RESID 28 (R): CB 29.503 29.503 30.251 -0.748 RESID 28 (R): H 8.090 8.090 7.513 0.577 RESID 29 (L): N 120.208 120.208 119.403 0.805 RESID 29 (L): HA 4.157 4.157 4.000 0.157 RESID 29 (L): C 179.176 179.176 178.636 0.540 RESID 29 (L): CA 57.446 57.446 57.761 -0.315 RESID 29 (L): CB 42.046 42.046 41.910 0.136 RESID 29 (L): H 8.057 8.057 7.777 0.280 RESID 30 (A): N 120.604 120.604 120.064 0.540 RESID 30 (A): HA 4.197 4.197 4.129 0.068 RESID 30 (A): C 178.350 178.350 178.629 -0.279 RESID 30 (A): CA 53.843 53.843 54.571 -0.728 RESID 30 (A): CB 17.833 17.833 18.790 -0.957 RESID 30 (A): H 8.242 8.242 7.786 0.456 RESID 31 (N): N 114.606 114.606 117.252 -2.646 RESID 31 (N): HA 4.758 4.758 4.682 0.076 RESID 31 (N): C 175.996 175.996 175.116 0.880 RESID 31 (N): CA 53.339 53.339 53.140 0.199 RESID 31 (N): CB 39.096 39.096 37.150 1.946 RESID 31 (N): H 7.798 7.798 7.768 0.030 RESID 32 (G): N 106.804 106.804 109.247 -2.443 RESID 32 (G): C 174.824 174.824 174.271 0.553 RESID 32 (G): CA 45.902 45.902 45.665 0.237 RESID 32 (G): H 8.021 8.021 7.811 0.210 RESID 33 (G): N 107.126 107.126 111.035 -3.909 RESID 33 (G): C 173.800 173.800 174.386 -0.586 RESID 33 (G): CA 45.412 45.412 44.915 0.497 RESID 33 (G): H 8.156 8.156 8.019 0.137 RESID 34 (N): N 116.972 116.972 120.494 -3.522 RESID 34 (N): HA 4.739 4.739 4.764 -0.025 RESID 34 (N): C 175.053 175.053 175.547 -0.494 RESID 34 (N): CA 53.170 53.170 53.060 0.110 RESID 34 (N): CB 38.857 38.857 37.806 1.051 RESID 34 (N): H 7.777 7.777 8.481 -0.704 RESID 35 (G): N 106.758 106.758 110.662 -3.904 RESID 35 (G): C 173.201 173.201 173.792 -0.591 RESID 35 (G): CA 45.065 45.065 44.675 0.390 RESID 35 (G): H 7.875 7.875 7.884 -0.009 RESID 36 (F): N 118.486 118.486 123.954 -5.468 RESID 36 (F): HA 4.580 4.580 4.814 -0.234 RESID 36 (F): C 174.925 174.925 176.047 -1.122 RESID 36 (F): CA 57.975 57.975 57.478 0.497 RESID 36 (F): CB 39.542 39.542 39.128 0.414 RESID 36 (F): H 7.537 7.537 8.145 -0.608 N HA C CA CB H RESID 3 (Y): 2.642 0.047 -1.213 -1.936 -0.693 -0.514 RESID 4 (G): -1.604 ----- -0.382 1.068 ----- -1.197 RESID 5 (N): -7.097 -0.059 1.105 1.166 0.682 -0.688 RESID 6 (G): -3.043 ----- 0.777 2.060 ----- 0.065 RESID 7 (V): 1.298 0.098 0.148 1.014 0.138 0.506 RESID 8 (H): -0.568 0.111 -1.048 -1.577 -1.226 -0.189 RESID 9 (L): 1.411 0.137 0.808 0.469 0.588 0.032 RESID 10 (T): -1.504 0.240 -0.644 -1.499 1.171 0.735 RESID 11 (K): -0.029 0.021 -0.593 0.556 0.044 0.530 RESID 12 (S): 1.021 0.010 0.842 1.228 -0.948 -0.087 RESID 13 (G): 0.874 ----- 1.470 1.852 ----- 0.797 RESID 14 (L): 2.496 0.140 0.930 -0.312 0.515 -0.189 RESID 15 (S): -2.346 0.107 -0.492 -0.853 0.906 -0.429 RESID 16 (V): 0.452 0.079 0.044 1.310 0.628 0.114 RESID 17 (N): -1.025 0.094 0.306 -0.909 0.142 -0.474 RESID 18 (W): -1.281 0.096 -0.550 0.772 -1.056 0.307 RESID 19 (G): -0.605 ----- 1.066 -0.026 ----- 0.438 RESID 20 (E): -1.259 0.090 -1.257 -0.330 -1.759 0.471 RESID 21 (A): 0.150 0.039 1.231 0.281 -0.998 -0.533 RESID 22 (F): 0.768 0.414 0.769 -0.065 -0.062 0.576 RESID 23 (S): -1.824 0.142 0.568 0.185 -0.087 0.225 RESID 24 (A): 2.811 0.067 0.541 1.020 -0.781 0.630 RESID 25 (G): 0.139 ----- 0.045 0.329 ----- 0.441 RESID 26 (V): -2.371 0.123 0.711 0.329 0.553 0.938 RESID 27 (H): -4.246 -0.033 -1.265 -0.673 -2.492 0.342 RESID 28 (R): 0.618 0.011 -0.317 -0.122 -0.748 0.577 RESID 29 (L): 0.805 0.157 0.540 -0.315 0.136 0.280 RESID 30 (A): 0.540 0.068 -0.279 -0.728 -0.957 0.456 RESID 31 (N): -2.646 0.076 0.880 0.199 1.946 0.030 RESID 32 (G): -2.443 ----- 0.553 0.237 ----- 0.210 RESID 33 (G): -3.909 ----- -0.586 0.497 ----- 0.137 RESID 34 (N): -3.522 -0.025 -0.494 0.110 1.051 -0.704 RESID 35 (G): -3.904 ----- -0.591 0.390 ----- -0.009 RESID 36 (F): -5.468 -0.234 -1.122 0.497 0.414 -0.608 DATA CS_STAT_INFO N RMS: 2.487 ppm Count: 35 Average Difference: 0.993 +/- 2.313 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 41 Average Difference: -0.099 +/- 0.163 ppm DATA CS_STAT_INFO C RMS: 0.787 ppm Count: 35 Average Difference: -0.075 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 35 Average Difference: -0.162 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 27 Average Difference: 0.043 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 35 Average Difference: -0.086 +/- 0.500 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 121.978 -0.601 RESID 2 (Y): HA 4.585 4.585 4.452 0.133 RESID 2 (Y): C 174.972 174.972 175.039 -0.067 RESID 2 (Y): CA 58.119 58.119 57.685 0.434 RESID 2 (Y): CB 38.965 38.965 39.167 -0.202 RESID 2 (Y): H 8.202 8.202 7.989 0.213 RESID 3 (Y): N 122.159 122.159 117.721 4.438 RESID 3 (Y): HA 4.522 4.522 4.878 -0.356 RESID 3 (Y): C 175.832 175.832 174.723 1.109 RESID 3 (Y): CA 58.105 58.105 57.318 0.787 RESID 3 (Y): CB 38.683 38.683 38.737 -0.054 RESID 3 (Y): H 7.680 7.680 8.124 -0.444 RESID 4 (G): N 106.493 106.493 111.410 -4.917 RESID 4 (G): C 173.959 173.959 174.447 -0.488 RESID 4 (G): CA 45.733 45.733 44.057 1.676 RESID 4 (G): H 6.940 6.940 8.297 -1.357 RESID 5 (N): N 117.075 117.075 118.368 -1.293 RESID 5 (N): HA 4.724 4.724 4.667 0.057 RESID 5 (N): C 176.312 176.312 176.649 -0.337 RESID 5 (N): CA 54.293 54.293 53.568 0.725 RESID 5 (N): CB 38.349 38.349 38.901 -0.552 RESID 5 (N): H 7.973 7.973 8.533 -0.560 RESID 6 (G): N 107.279 107.279 106.373 0.906 RESID 6 (G): C 175.528 175.528 175.254 0.274 RESID 6 (G): CA 46.523 46.523 44.782 1.741 RESID 6 (G): H 8.279 8.279 8.097 0.182 RESID 7 (V): N 121.566 121.566 121.123 0.443 RESID 7 (V): HA 3.842 3.842 3.825 0.017 RESID 7 (V): C 177.059 177.059 176.536 0.523 RESID 7 (V): CA 65.594 65.594 64.501 1.093 RESID 7 (V): CB 32.023 32.023 32.020 0.003 RESID 7 (V): H 7.835 7.835 7.968 -0.133 RESID 8 (H): N 117.806 117.806 117.651 0.155 RESID 8 (H): HA 4.526 4.526 4.503 0.023 RESID 8 (H): C 176.479 176.479 178.105 -1.626 RESID 8 (H): CA 57.952 57.952 58.532 -0.580 RESID 8 (H): CB 28.351 28.351 29.121 -0.770 RESID 8 (H): H 8.093 8.093 8.288 -0.195 RESID 9 (L): N 120.856 120.856 119.565 1.291 RESID 9 (L): HA 4.234 4.234 4.175 0.059 RESID 9 (L): C 178.449 178.449 177.930 0.519 RESID 9 (L): CA 57.781 57.781 57.331 0.450 RESID 9 (L): CB 42.254 42.254 41.748 0.506 RESID 9 (L): H 8.255 8.255 8.272 -0.017 RESID 10 (T): N 113.948 113.948 116.371 -2.423 RESID 10 (T): HA 4.194 4.194 4.000 0.194 RESID 10 (T): C 175.671 175.671 176.356 -0.685 RESID 10 (T): CA 65.157 65.157 67.092 -1.935 RESID 10 (T): CB 69.850 69.850 68.703 1.147 RESID 10 (T): H 8.008 8.008 7.365 0.643 RESID 11 (K): N 120.215 120.215 120.217 -0.002 RESID 11 (K): HA 4.182 4.182 4.183 -0.001 RESID 11 (K): C 178.448 178.448 179.119 -0.671 RESID 11 (K): CA 59.104 59.104 58.607 0.497 RESID 11 (K): CB 32.165 32.165 32.075 0.090 RESID 11 (K): H 8.312 8.312 7.864 0.448 RESID 12 (S): N 114.597 114.597 113.614 0.983 RESID 12 (S): HA 4.318 4.318 4.290 0.028 RESID 12 (S): C 175.635 175.635 174.897 0.738 RESID 12 (S): CA 61.156 61.156 59.857 1.299 RESID 12 (S): CB 63.074 63.074 63.792 -0.718 RESID 12 (S): H 8.068 8.068 8.173 -0.105 RESID 13 (G): N 109.563 109.563 108.725 0.838 RESID 13 (G): C 175.776 175.776 174.339 1.437 RESID 13 (G): CA 46.571 46.571 44.750 1.821 RESID 13 (G): H 8.216 8.216 7.415 0.801 RESID 14 (L): N 121.346 121.346 119.908 1.438 RESID 14 (L): HA 4.312 4.312 4.206 0.106 RESID 14 (L): C 178.624 178.624 177.570 1.054 RESID 14 (L): CA 57.484 57.484 57.598 -0.114 RESID 14 (L): CB 42.061 42.061 41.516 0.545 RESID 14 (L): H 8.173 8.173 8.507 -0.334 RESID 15 (S): N 113.795 113.795 116.282 -2.487 RESID 15 (S): HA 4.385 4.385 4.280 0.105 RESID 15 (S): C 175.964 175.964 176.418 -0.454 RESID 15 (S): CA 61.201 61.201 61.546 -0.345 RESID 15 (S): CB 63.397 63.397 62.595 0.802 RESID 15 (S): H 7.945 7.945 8.425 -0.480 RESID 16 (V): N 121.965 121.965 121.055 0.910 RESID 16 (V): HA 3.992 3.992 3.864 0.128 RESID 16 (V): C 177.176 177.176 176.895 0.281 RESID 16 (V): CA 65.419 65.419 64.202 1.217 RESID 16 (V): CB 32.014 32.014 31.819 0.195 RESID 16 (V): H 7.913 7.913 8.093 -0.180 RESID 17 (N): N 118.754 118.754 119.205 -0.451 RESID 17 (N): HA 4.632 4.632 4.487 0.145 RESID 17 (N): C 176.930 176.930 177.199 -0.269 RESID 17 (N): CA 55.856 55.856 56.816 -0.960 RESID 17 (N): CB 38.635 38.635 38.655 -0.020 RESID 17 (N): H 8.001 8.001 8.297 -0.296 RESID 18 (W): N 120.811 120.811 122.485 -1.674 RESID 18 (W): HA 4.475 4.475 4.493 -0.018 RESID 18 (W): C 177.778 177.778 178.445 -0.667 RESID 18 (W): CA 60.637 60.637 60.463 0.174 RESID 18 (W): CB 28.840 28.840 29.232 -0.392 RESID 18 (W): H 8.408 8.408 7.964 0.444 RESID 19 (G): N 105.598 105.598 106.007 -0.409 RESID 19 (G): C 177.037 177.037 176.429 0.608 RESID 19 (G): CA 47.213 47.213 47.530 -0.317 RESID 19 (G): H 8.395 8.395 8.066 0.329 RESID 20 (E): N 121.656 121.656 122.427 -0.771 RESID 20 (E): HA 4.153 4.153 4.123 0.030 RESID 20 (E): C 177.792 177.792 178.985 -1.193 RESID 20 (E): CA 59.098 59.098 59.233 -0.135 RESID 20 (E): CB 27.926 27.926 29.490 -1.564 RESID 20 (E): H 8.345 8.345 8.068 0.277 RESID 21 (A): N 122.688 122.688 122.352 0.336 RESID 21 (A): HA 4.106 4.106 4.144 -0.038 RESID 21 (A): C 180.552 180.552 179.708 0.844 RESID 21 (A): CA 55.330 55.330 54.974 0.356 RESID 21 (A): CB 17.453 17.453 18.291 -0.838 RESID 21 (A): H 8.065 8.065 8.272 -0.207 RESID 22 (F): N 119.865 119.865 119.368 0.497 RESID 22 (F): HA 4.166 4.166 4.211 -0.045 RESID 22 (F): C 177.877 177.877 177.335 0.542 RESID 22 (F): CA 61.103 61.103 61.332 -0.229 RESID 22 (F): CB 38.986 38.986 39.483 -0.497 RESID 22 (F): H 8.856 8.856 8.608 0.248 RESID 23 (S): N 113.333 113.333 115.375 -2.042 RESID 23 (S): HA 4.112 4.112 4.028 0.084 RESID 23 (S): C 177.301 177.301 176.683 0.618 RESID 23 (S): CA 61.555 61.555 62.144 -0.589 RESID 23 (S): CB 63.024 63.024 63.088 -0.064 RESID 23 (S): H 8.238 8.238 8.074 0.164 RESID 24 (A): N 125.834 125.834 124.359 1.475 RESID 24 (A): HA 4.157 4.157 3.955 0.202 RESID 24 (A): C 180.136 180.136 179.585 0.551 RESID 24 (A): CA 55.571 55.571 54.896 0.675 RESID 24 (A): CB 17.420 17.420 18.174 -0.754 RESID 24 (A): H 8.437 8.437 7.512 0.925 RESID 25 (G): N 106.183 106.183 106.520 -0.337 RESID 25 (G): C 175.966 175.966 176.328 -0.362 RESID 25 (G): CA 47.104 47.104 46.852 0.252 RESID 25 (G): H 8.038 8.038 7.545 0.493 RESID 26 (V): N 120.836 120.836 121.372 -0.536 RESID 26 (V): HA 3.648 3.648 3.399 0.249 RESID 26 (V): C 178.038 178.038 177.166 0.872 RESID 26 (V): CA 66.569 66.569 66.600 -0.031 RESID 26 (V): CB 31.556 31.556 31.103 0.453 RESID 26 (V): H 8.093 8.093 7.891 0.202 RESID 27 (H): N 115.116 115.116 118.948 -3.832 RESID 27 (H): HA 4.222 4.222 4.277 -0.055 RESID 27 (H): C 176.446 176.446 177.585 -1.139 RESID 27 (H): CA 59.703 59.703 59.836 -0.133 RESID 27 (H): CB 27.495 27.495 29.862 -2.367 RESID 27 (H): H 8.005 8.005 7.634 0.371 RESID 28 (R): N 119.021 119.021 118.949 0.072 RESID 28 (R): HA 4.145 4.145 4.042 0.103 RESID 28 (R): C 178.390 178.390 178.490 -0.100 RESID 28 (R): CA 59.211 59.211 58.024 1.187 RESID 28 (R): CB 29.503 29.503 29.703 -0.200 RESID 28 (R): H 8.090 8.090 7.680 0.410 RESID 29 (L): N 120.208 120.208 120.774 -0.566 RESID 29 (L): HA 4.157 4.157 4.023 0.134 RESID 29 (L): C 179.176 179.176 178.673 0.503 RESID 29 (L): CA 57.446 57.446 57.609 -0.163 RESID 29 (L): CB 42.046 42.046 41.674 0.372 RESID 29 (L): H 8.057 8.057 7.622 0.435 RESID 30 (A): N 120.604 120.604 119.102 1.502 RESID 30 (A): HA 4.197 4.197 3.702 0.495 RESID 30 (A): C 178.350 178.350 178.124 0.226 RESID 30 (A): CA 53.843 53.843 54.253 -0.410 RESID 30 (A): CB 17.833 17.833 18.489 -0.656 RESID 30 (A): H 8.242 8.242 7.622 0.620 RESID 31 (N): N 114.606 114.606 116.317 -1.711 RESID 31 (N): HA 4.758 4.758 4.632 0.126 RESID 31 (N): C 175.996 175.996 175.666 0.330 RESID 31 (N): CA 53.339 53.339 54.335 -0.996 RESID 31 (N): CB 39.096 39.096 40.489 -1.393 RESID 31 (N): H 7.798 7.798 7.345 0.453 RESID 32 (G): N 106.804 106.804 104.045 2.759 RESID 32 (G): C 174.824 174.824 173.664 1.160 RESID 32 (G): CA 45.902 45.902 45.083 0.819 RESID 32 (G): H 8.021 8.021 8.303 -0.282 RESID 33 (G): N 107.126 107.126 108.465 -1.339 RESID 33 (G): C 173.800 173.800 174.846 -1.046 RESID 33 (G): CA 45.412 45.412 45.462 -0.050 RESID 33 (G): H 8.156 8.156 7.980 0.176 RESID 34 (N): N 116.972 116.972 118.715 -1.743 RESID 34 (N): HA 4.739 4.739 4.695 0.044 RESID 34 (N): C 175.053 175.053 175.535 -0.482 RESID 34 (N): CA 53.170 53.170 54.167 -0.997 RESID 34 (N): CB 38.857 38.857 38.664 0.193 RESID 34 (N): H 7.777 7.777 8.263 -0.486 RESID 35 (G): N 106.758 106.758 108.014 -1.256 RESID 35 (G): C 173.201 173.201 173.209 -0.008 RESID 35 (G): CA 45.065 45.065 44.982 0.083 RESID 35 (G): H 7.875 7.875 7.862 0.013 RESID 36 (F): N 118.486 118.486 122.523 -4.037 RESID 36 (F): HA 4.580 4.580 4.696 -0.116 RESID 36 (F): C 174.925 174.925 176.077 -1.152 RESID 36 (F): CA 57.975 57.975 57.724 0.251 RESID 36 (F): CB 39.542 39.542 38.207 1.335 RESID 36 (F): H 7.537 7.537 8.288 -0.751 N HA C CA CB H RESID 3 (Y): 4.438 -0.356 1.109 0.787 -0.054 -0.444 RESID 4 (G): -4.917 ----- -0.488 1.676 ----- -1.357 RESID 5 (N): -1.293 0.057 -0.337 0.725 -0.552 -0.560 RESID 6 (G): 0.906 ----- 0.274 1.741 ----- 0.182 RESID 7 (V): 0.443 0.017 0.523 1.093 0.003 -0.133 RESID 8 (H): 0.155 0.023 -1.626 -0.580 -0.770 -0.195 RESID 9 (L): 1.291 0.059 0.519 0.450 0.506 -0.017 RESID 10 (T): -2.423 0.194 -0.685 -1.935 1.147 0.643 RESID 11 (K): -0.002 -0.001 -0.671 0.497 0.090 0.448 RESID 12 (S): 0.983 0.028 0.738 1.299 -0.718 -0.105 RESID 13 (G): 0.838 ----- 1.437 1.821 ----- 0.801 RESID 14 (L): 1.438 0.106 1.054 -0.114 0.545 -0.334 RESID 15 (S): -2.487 0.105 -0.454 -0.345 0.802 -0.480 RESID 16 (V): 0.910 0.128 0.281 1.217 0.195 -0.180 RESID 17 (N): -0.451 0.145 -0.269 -0.960 -0.020 -0.296 RESID 18 (W): -1.674 -0.018 -0.667 0.174 -0.392 0.444 RESID 19 (G): -0.409 ----- 0.608 -0.317 ----- 0.329 RESID 20 (E): -0.771 0.030 -1.193 -0.135 -1.564 0.277 RESID 21 (A): 0.336 -0.038 0.844 0.356 -0.838 -0.207 RESID 22 (F): 0.497 -0.045 0.542 -0.229 -0.497 0.248 RESID 23 (S): -2.042 0.084 0.618 -0.589 -0.064 0.164 RESID 24 (A): 1.475 0.202 0.551 0.675 -0.754 0.925 RESID 25 (G): -0.337 ----- -0.362 0.252 ----- 0.493 RESID 26 (V): -0.536 0.249 0.872 -0.031 0.453 0.202 RESID 27 (H): -3.832 -0.055 -1.139 -0.133 -2.367 0.371 RESID 28 (R): 0.072 0.103 -0.100 1.187 -0.200 0.410 RESID 29 (L): -0.566 0.134 0.503 -0.163 0.372 0.435 RESID 30 (A): 1.502 0.495 0.226 -0.410 -0.656 0.620 RESID 31 (N): -1.711 0.126 0.330 -0.996 -1.393 0.453 RESID 32 (G): 2.759 ----- 1.160 0.819 ----- -0.282 RESID 33 (G): -1.339 ----- -1.046 -0.050 ----- 0.176 RESID 34 (N): -1.743 0.044 -0.482 -0.997 0.193 -0.486 RESID 35 (G): -1.256 ----- -0.008 0.083 ----- 0.013 RESID 36 (F): -4.037 -0.116 -1.152 0.251 1.335 -0.751 DATA CS_STAT_INFO N RMS: 1.902 ppm Count: 35 Average Difference: 0.411 +/- 1.884 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 41 Average Difference: -0.068 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.763 ppm Count: 35 Average Difference: -0.041 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 35 Average Difference: -0.216 +/- 0.846 ppm DATA CS_STAT_INFO CB RMS: 0.824 ppm Count: 27 Average Difference: 0.200 +/- 0.814 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 35 Average Difference: -0.058 +/- 0.477 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 120.161 1.216 RESID 2 (Y): HA 4.585 4.585 4.487 0.098 RESID 2 (Y): C 174.972 174.972 174.113 0.859 RESID 2 (Y): CA 58.119 58.119 57.427 0.692 RESID 2 (Y): CB 38.965 38.965 38.896 0.069 RESID 2 (Y): H 8.202 8.202 7.931 0.271 RESID 3 (Y): N 122.159 122.159 120.113 2.046 RESID 3 (Y): HA 4.522 4.522 4.583 -0.061 RESID 3 (Y): C 175.832 175.832 175.115 0.717 RESID 3 (Y): CA 58.105 58.105 58.178 -0.073 RESID 3 (Y): CB 38.683 38.683 39.663 -0.980 RESID 3 (Y): H 7.680 7.680 8.542 -0.862 RESID 4 (G): N 106.493 106.493 111.066 -4.573 RESID 4 (G): C 173.959 173.959 174.862 -0.903 RESID 4 (G): CA 45.733 45.733 44.964 0.769 RESID 4 (G): H 6.940 6.940 8.396 -1.456 RESID 5 (N): N 117.075 117.075 120.040 -2.965 RESID 5 (N): HA 4.724 4.724 4.603 0.121 RESID 5 (N): C 176.312 176.312 176.593 -0.281 RESID 5 (N): CA 54.293 54.293 53.526 0.767 RESID 5 (N): CB 38.349 38.349 38.774 -0.425 RESID 5 (N): H 7.973 7.973 8.697 -0.724 RESID 6 (G): N 107.279 107.279 105.231 2.048 RESID 6 (G): C 175.528 175.528 174.936 0.592 RESID 6 (G): CA 46.523 46.523 44.835 1.688 RESID 6 (G): H 8.279 8.279 7.951 0.328 RESID 7 (V): N 121.566 121.566 122.823 -1.257 RESID 7 (V): HA 3.842 3.842 3.872 -0.030 RESID 7 (V): C 177.059 177.059 176.603 0.456 RESID 7 (V): CA 65.594 65.594 64.926 0.668 RESID 7 (V): CB 32.023 32.023 31.656 0.367 RESID 7 (V): H 7.835 7.835 8.156 -0.321 RESID 8 (H): N 117.806 117.806 118.964 -1.158 RESID 8 (H): HA 4.526 4.526 4.483 0.043 RESID 8 (H): C 176.479 176.479 177.694 -1.215 RESID 8 (H): CA 57.952 57.952 59.126 -1.174 RESID 8 (H): CB 28.351 28.351 29.509 -1.158 RESID 8 (H): H 8.093 8.093 8.308 -0.215 RESID 9 (L): N 120.856 120.856 118.079 2.777 RESID 9 (L): HA 4.234 4.234 4.095 0.139 RESID 9 (L): C 178.449 178.449 177.745 0.704 RESID 9 (L): CA 57.781 57.781 57.369 0.412 RESID 9 (L): CB 42.254 42.254 41.738 0.516 RESID 9 (L): H 8.255 8.255 8.275 -0.020 RESID 10 (T): N 113.948 113.948 115.524 -1.576 RESID 10 (T): HA 4.194 4.194 3.919 0.275 RESID 10 (T): C 175.671 175.671 176.293 -0.622 RESID 10 (T): CA 65.157 65.157 66.856 -1.699 RESID 10 (T): CB 69.850 69.850 68.740 1.110 RESID 10 (T): H 8.008 8.008 7.304 0.704 RESID 11 (K): N 120.215 120.215 120.624 -0.409 RESID 11 (K): HA 4.182 4.182 4.072 0.110 RESID 11 (K): C 178.448 178.448 179.122 -0.674 RESID 11 (K): CA 59.104 59.104 58.598 0.506 RESID 11 (K): CB 32.165 32.165 32.129 0.036 RESID 11 (K): H 8.312 8.312 7.721 0.591 RESID 12 (S): N 114.597 114.597 113.430 1.167 RESID 12 (S): HA 4.318 4.318 4.168 0.150 RESID 12 (S): C 175.635 175.635 174.899 0.736 RESID 12 (S): CA 61.156 61.156 60.464 0.692 RESID 12 (S): CB 63.074 63.074 63.806 -0.731 RESID 12 (S): H 8.068 8.068 8.063 0.005 RESID 13 (G): N 109.563 109.563 108.173 1.390 RESID 13 (G): C 175.776 175.776 174.414 1.362 RESID 13 (G): CA 46.571 46.571 44.766 1.805 RESID 13 (G): H 8.216 8.216 7.347 0.869 RESID 14 (L): N 121.346 121.346 119.285 2.061 RESID 14 (L): HA 4.312 4.312 4.139 0.173 RESID 14 (L): C 178.624 178.624 177.657 0.967 RESID 14 (L): CA 57.484 57.484 57.654 -0.170 RESID 14 (L): CB 42.061 42.061 41.484 0.577 RESID 14 (L): H 8.173 8.173 8.415 -0.242 RESID 15 (S): N 113.795 113.795 115.967 -2.172 RESID 15 (S): HA 4.385 4.385 4.349 0.036 RESID 15 (S): C 175.964 175.964 176.625 -0.661 RESID 15 (S): CA 61.201 61.201 61.540 -0.339 RESID 15 (S): CB 63.397 63.397 62.101 1.296 RESID 15 (S): H 7.945 7.945 8.345 -0.400 RESID 16 (V): N 121.965 121.965 122.734 -0.769 RESID 16 (V): HA 3.992 3.992 3.915 0.077 RESID 16 (V): C 177.176 177.176 177.098 0.078 RESID 16 (V): CA 65.419 65.419 64.208 1.211 RESID 16 (V): CB 32.014 32.014 31.672 0.342 RESID 16 (V): H 7.913 7.913 7.748 0.165 RESID 17 (N): N 118.754 118.754 118.765 -0.011 RESID 17 (N): HA 4.632 4.632 4.536 0.096 RESID 17 (N): C 176.930 176.930 177.083 -0.153 RESID 17 (N): CA 55.856 55.856 56.560 -0.704 RESID 17 (N): CB 38.635 38.635 38.764 -0.129 RESID 17 (N): H 8.001 8.001 8.269 -0.268 RESID 18 (W): N 120.811 120.811 122.368 -1.557 RESID 18 (W): HA 4.475 4.475 4.437 0.038 RESID 18 (W): C 177.778 177.778 178.267 -0.489 RESID 18 (W): CA 60.637 60.637 60.536 0.101 RESID 18 (W): CB 28.840 28.840 29.030 -0.190 RESID 18 (W): H 8.408 8.408 7.894 0.514 RESID 19 (G): N 105.598 105.598 105.641 -0.043 RESID 19 (G): C 177.037 177.037 176.288 0.749 RESID 19 (G): CA 47.213 47.213 47.391 -0.178 RESID 19 (G): H 8.395 8.395 7.993 0.402 RESID 20 (E): N 121.656 121.656 122.878 -1.222 RESID 20 (E): HA 4.153 4.153 4.130 0.023 RESID 20 (E): C 177.792 177.792 179.227 -1.435 RESID 20 (E): CA 59.098 59.098 59.421 -0.323 RESID 20 (E): CB 27.926 27.926 29.598 -1.672 RESID 20 (E): H 8.345 8.345 7.714 0.631 RESID 21 (A): N 122.688 122.688 122.709 -0.021 RESID 21 (A): HA 4.106 4.106 4.150 -0.044 RESID 21 (A): C 180.552 180.552 179.870 0.682 RESID 21 (A): CA 55.330 55.330 55.113 0.217 RESID 21 (A): CB 17.453 17.453 18.320 -0.867 RESID 21 (A): H 8.065 8.065 8.493 -0.428 RESID 22 (F): N 119.865 119.865 119.363 0.502 RESID 22 (F): HA 4.166 4.166 4.123 0.043 RESID 22 (F): C 177.877 177.877 177.413 0.464 RESID 22 (F): CA 61.103 61.103 61.331 -0.228 RESID 22 (F): CB 38.986 38.986 39.297 -0.311 RESID 22 (F): H 8.856 8.856 8.684 0.172 RESID 23 (S): N 113.333 113.333 115.514 -2.181 RESID 23 (S): HA 4.112 4.112 4.130 -0.018 RESID 23 (S): C 177.301 177.301 176.850 0.451 RESID 23 (S): CA 61.555 61.555 61.885 -0.330 RESID 23 (S): CB 63.024 63.024 62.948 0.076 RESID 23 (S): H 8.238 8.238 8.153 0.085 RESID 24 (A): N 125.834 125.834 124.056 1.778 RESID 24 (A): HA 4.157 4.157 4.092 0.065 RESID 24 (A): C 180.136 180.136 179.881 0.255 RESID 24 (A): CA 55.571 55.571 54.699 0.872 RESID 24 (A): CB 17.420 17.420 18.384 -0.964 RESID 24 (A): H 8.437 8.437 8.121 0.316 RESID 25 (G): N 106.183 106.183 106.397 -0.214 RESID 25 (G): C 175.966 175.966 176.072 -0.106 RESID 25 (G): CA 47.104 47.104 46.436 0.668 RESID 25 (G): H 8.038 8.038 7.868 0.170 RESID 26 (V): N 120.836 120.836 122.990 -2.154 RESID 26 (V): HA 3.648 3.648 3.567 0.081 RESID 26 (V): C 178.038 178.038 177.300 0.738 RESID 26 (V): CA 66.569 66.569 67.008 -0.439 RESID 26 (V): CB 31.556 31.556 31.067 0.489 RESID 26 (V): H 8.093 8.093 7.818 0.275 RESID 27 (H): N 115.116 115.116 119.376 -4.260 RESID 27 (H): HA 4.222 4.222 4.163 0.059 RESID 27 (H): C 176.446 176.446 177.418 -0.972 RESID 27 (H): CA 59.703 59.703 59.673 0.030 RESID 27 (H): CB 27.495 27.495 30.445 -2.950 RESID 27 (H): H 8.005 8.005 7.702 0.303 RESID 28 (R): N 119.021 119.021 118.492 0.529 RESID 28 (R): HA 4.145 4.145 4.003 0.142 RESID 28 (R): C 178.390 178.390 178.049 0.341 RESID 28 (R): CA 59.211 59.211 58.687 0.524 RESID 28 (R): CB 29.503 29.503 29.840 -0.337 RESID 28 (R): H 8.090 8.090 7.827 0.263 RESID 29 (L): N 120.208 120.208 118.389 1.819 RESID 29 (L): HA 4.157 4.157 4.039 0.118 RESID 29 (L): C 179.176 179.176 178.526 0.650 RESID 29 (L): CA 57.446 57.446 57.350 0.096 RESID 29 (L): CB 42.046 42.046 42.144 -0.097 RESID 29 (L): H 8.057 8.057 7.791 0.266 RESID 30 (A): N 120.604 120.604 120.386 0.218 RESID 30 (A): HA 4.197 4.197 4.094 0.103 RESID 30 (A): C 178.350 178.350 179.056 -0.706 RESID 30 (A): CA 53.843 53.843 54.429 -0.586 RESID 30 (A): CB 17.833 17.833 18.809 -0.976 RESID 30 (A): H 8.242 8.242 8.026 0.216 RESID 31 (N): N 114.606 114.606 116.717 -2.111 RESID 31 (N): HA 4.758 4.758 4.677 0.081 RESID 31 (N): C 175.996 175.996 174.857 1.139 RESID 31 (N): CA 53.339 53.339 53.085 0.254 RESID 31 (N): CB 39.096 39.096 36.970 2.126 RESID 31 (N): H 7.798 7.798 7.707 0.091 RESID 32 (G): N 106.804 106.804 106.608 0.196 RESID 32 (G): C 174.824 174.824 174.386 0.438 RESID 32 (G): CA 45.902 45.902 45.727 0.175 RESID 32 (G): H 8.021 8.021 7.833 0.188 RESID 33 (G): N 107.126 107.126 112.547 -5.421 RESID 33 (G): C 173.800 173.800 173.768 0.032 RESID 33 (G): CA 45.412 45.412 45.007 0.405 RESID 33 (G): H 8.156 8.156 8.002 0.154 RESID 34 (N): N 116.972 116.972 123.203 -6.231 RESID 34 (N): HA 4.739 4.739 4.863 -0.124 RESID 34 (N): C 175.053 175.053 175.403 -0.350 RESID 34 (N): CA 53.170 53.170 53.233 -0.062 RESID 34 (N): CB 38.857 38.857 41.240 -2.383 RESID 34 (N): H 7.777 7.777 7.835 -0.058 RESID 35 (G): N 106.758 106.758 110.985 -4.227 RESID 35 (G): C 173.201 173.201 173.750 -0.549 RESID 35 (G): CA 45.065 45.065 44.895 0.170 RESID 35 (G): H 7.875 7.875 8.237 -0.362 RESID 36 (F): N 118.486 118.486 118.225 0.261 RESID 36 (F): HA 4.580 4.580 4.653 -0.073 RESID 36 (F): C 174.925 174.925 174.915 0.010 RESID 36 (F): CA 57.975 57.975 56.398 1.577 RESID 36 (F): CB 39.542 39.542 39.818 -0.276 RESID 36 (F): H 7.537 7.537 7.469 0.068 N HA C CA CB H RESID 3 (Y): 2.046 -0.061 0.717 -0.073 -0.980 -0.862 RESID 4 (G): -4.573 ----- -0.903 0.769 ----- -1.456 RESID 5 (N): -2.965 0.121 -0.281 0.767 -0.425 -0.724 RESID 6 (G): 2.048 ----- 0.592 1.688 ----- 0.328 RESID 7 (V): -1.257 -0.030 0.456 0.668 0.367 -0.321 RESID 8 (H): -1.158 0.043 -1.215 -1.174 -1.158 -0.215 RESID 9 (L): 2.777 0.139 0.704 0.412 0.516 -0.020 RESID 10 (T): -1.576 0.275 -0.622 -1.699 1.110 0.704 RESID 11 (K): -0.409 0.110 -0.674 0.506 0.036 0.591 RESID 12 (S): 1.167 0.150 0.736 0.692 -0.731 0.005 RESID 13 (G): 1.390 ----- 1.362 1.805 ----- 0.869 RESID 14 (L): 2.061 0.173 0.967 -0.170 0.577 -0.242 RESID 15 (S): -2.172 0.036 -0.661 -0.339 1.296 -0.400 RESID 16 (V): -0.769 0.077 0.078 1.211 0.342 0.165 RESID 17 (N): -0.011 0.096 -0.153 -0.704 -0.129 -0.268 RESID 18 (W): -1.557 0.038 -0.489 0.101 -0.190 0.514 RESID 19 (G): -0.043 ----- 0.749 -0.178 ----- 0.402 RESID 20 (E): -1.222 0.023 -1.435 -0.323 -1.672 0.631 RESID 21 (A): -0.021 -0.044 0.682 0.217 -0.867 -0.428 RESID 22 (F): 0.502 0.043 0.464 -0.228 -0.311 0.172 RESID 23 (S): -2.181 -0.018 0.451 -0.330 0.076 0.085 RESID 24 (A): 1.778 0.065 0.255 0.872 -0.964 0.316 RESID 25 (G): -0.214 ----- -0.106 0.668 ----- 0.170 RESID 26 (V): -2.154 0.081 0.738 -0.439 0.489 0.275 RESID 27 (H): -4.260 0.059 -0.972 0.030 -2.950 0.303 RESID 28 (R): 0.529 0.142 0.341 0.524 -0.337 0.263 RESID 29 (L): 1.819 0.118 0.650 0.096 -0.097 0.266 RESID 30 (A): 0.218 0.103 -0.706 -0.586 -0.976 0.216 RESID 31 (N): -2.111 0.081 1.139 0.254 2.126 0.091 RESID 32 (G): 0.196 ----- 0.438 0.175 ----- 0.188 RESID 33 (G): -5.421 ----- 0.032 0.405 ----- 0.154 RESID 34 (N): -6.231 -0.124 -0.350 -0.062 -2.383 -0.058 RESID 35 (G): -4.227 ----- -0.549 0.170 ----- -0.362 RESID 36 (F): 0.261 -0.073 0.010 1.577 -0.276 0.068 DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 35 Average Difference: 0.758 +/- 2.267 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 41 Average Difference: -0.040 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.709 ppm Count: 35 Average Difference: -0.094 +/- 0.713 ppm DATA CS_STAT_INFO CA RMS: 0.768 ppm Count: 35 Average Difference: -0.228 +/- 0.744 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 27 Average Difference: 0.276 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 35 Average Difference: -0.048 +/- 0.463 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 117.172 4.205 RESID 2 (Y): HA 4.585 4.585 4.943 -0.358 RESID 2 (Y): C 174.972 174.972 174.433 0.539 RESID 2 (Y): CA 58.119 58.119 57.117 1.002 RESID 2 (Y): CB 38.965 38.965 39.069 -0.103 RESID 2 (Y): H 8.202 8.202 7.807 0.395 RESID 3 (Y): N 122.159 122.159 125.798 -3.639 RESID 3 (Y): HA 4.522 4.522 4.502 0.020 RESID 3 (Y): C 175.832 175.832 175.454 0.378 RESID 3 (Y): CA 58.105 58.105 58.032 0.073 RESID 3 (Y): CB 38.683 38.683 39.292 -0.609 RESID 3 (Y): H 7.680 7.680 8.594 -0.914 RESID 4 (G): N 106.493 106.493 106.455 0.038 RESID 4 (G): C 173.959 173.959 173.614 0.345 RESID 4 (G): CA 45.733 45.733 44.748 0.986 RESID 4 (G): H 6.940 6.940 7.860 -0.920 RESID 5 (N): N 117.075 117.075 118.381 -1.306 RESID 5 (N): HA 4.724 4.724 4.722 0.002 RESID 5 (N): C 176.312 176.312 175.992 0.320 RESID 5 (N): CA 54.293 54.293 54.063 0.230 RESID 5 (N): CB 38.349 38.349 38.756 -0.407 RESID 5 (N): H 7.973 7.973 8.729 -0.756 RESID 6 (G): N 107.279 107.279 106.195 1.084 RESID 6 (G): C 175.528 175.528 175.540 -0.012 RESID 6 (G): CA 46.523 46.523 44.710 1.813 RESID 6 (G): H 8.279 8.279 8.024 0.255 RESID 7 (V): N 121.566 121.566 119.174 2.392 RESID 7 (V): HA 3.842 3.842 3.985 -0.143 RESID 7 (V): C 177.059 177.059 176.918 0.141 RESID 7 (V): CA 65.594 65.594 64.335 1.259 RESID 7 (V): CB 32.023 32.023 31.615 0.408 RESID 7 (V): H 7.835 7.835 8.058 -0.223 RESID 8 (H): N 117.806 117.806 119.462 -1.656 RESID 8 (H): HA 4.526 4.526 4.480 0.046 RESID 8 (H): C 176.479 176.479 177.701 -1.222 RESID 8 (H): CA 57.952 57.952 58.328 -0.376 RESID 8 (H): CB 28.351 28.351 30.043 -1.692 RESID 8 (H): H 8.093 8.093 8.257 -0.164 RESID 9 (L): N 120.856 120.856 118.782 2.074 RESID 9 (L): HA 4.234 4.234 4.135 0.099 RESID 9 (L): C 178.449 178.449 177.829 0.620 RESID 9 (L): CA 57.781 57.781 57.255 0.526 RESID 9 (L): CB 42.254 42.254 41.854 0.400 RESID 9 (L): H 8.255 8.255 8.310 -0.055 RESID 10 (T): N 113.948 113.948 115.555 -1.607 RESID 10 (T): HA 4.194 4.194 3.967 0.227 RESID 10 (T): C 175.671 175.671 176.297 -0.626 RESID 10 (T): CA 65.157 65.157 66.915 -1.758 RESID 10 (T): CB 69.850 69.850 68.747 1.103 RESID 10 (T): H 8.008 8.008 7.371 0.637 RESID 11 (K): N 120.215 120.215 120.454 -0.239 RESID 11 (K): HA 4.182 4.182 4.125 0.057 RESID 11 (K): C 178.448 178.448 178.943 -0.495 RESID 11 (K): CA 59.104 59.104 58.610 0.494 RESID 11 (K): CB 32.165 32.165 32.231 -0.066 RESID 11 (K): H 8.312 8.312 7.843 0.469 RESID 12 (S): N 114.597 114.597 113.501 1.096 RESID 12 (S): HA 4.318 4.318 4.140 0.178 RESID 12 (S): C 175.635 175.635 174.684 0.951 RESID 12 (S): CA 61.156 61.156 59.491 1.665 RESID 12 (S): CB 63.074 63.074 63.660 -0.586 RESID 12 (S): H 8.068 8.068 8.039 0.029 RESID 13 (G): N 109.563 109.563 108.476 1.087 RESID 13 (G): C 175.776 175.776 174.260 1.516 RESID 13 (G): CA 46.571 46.571 44.684 1.887 RESID 13 (G): H 8.216 8.216 7.378 0.838 RESID 14 (L): N 121.346 121.346 119.786 1.560 RESID 14 (L): HA 4.312 4.312 4.230 0.082 RESID 14 (L): C 178.624 178.624 177.550 1.074 RESID 14 (L): CA 57.484 57.484 57.743 -0.259 RESID 14 (L): CB 42.061 42.061 41.446 0.616 RESID 14 (L): H 8.173 8.173 8.388 -0.215 RESID 15 (S): N 113.795 113.795 115.737 -1.942 RESID 15 (S): HA 4.385 4.385 4.292 0.093 RESID 15 (S): C 175.964 175.964 176.354 -0.390 RESID 15 (S): CA 61.201 61.201 61.439 -0.238 RESID 15 (S): CB 63.397 63.397 62.295 1.101 RESID 15 (S): H 7.945 7.945 8.374 -0.429 RESID 16 (V): N 121.965 121.965 121.631 0.334 RESID 16 (V): HA 3.992 3.992 3.905 0.087 RESID 16 (V): C 177.176 177.176 177.568 -0.392 RESID 16 (V): CA 65.419 65.419 64.390 1.029 RESID 16 (V): CB 32.014 32.014 31.371 0.643 RESID 16 (V): H 7.913 7.913 8.061 -0.148 RESID 17 (N): N 118.754 118.754 119.033 -0.279 RESID 17 (N): HA 4.632 4.632 4.539 0.093 RESID 17 (N): C 176.930 176.930 177.314 -0.384 RESID 17 (N): CA 55.856 55.856 57.201 -1.345 RESID 17 (N): CB 38.635 38.635 38.645 -0.011 RESID 17 (N): H 8.001 8.001 8.751 -0.750 RESID 18 (W): N 120.811 120.811 122.679 -1.868 RESID 18 (W): HA 4.475 4.475 4.418 0.057 RESID 18 (W): C 177.778 177.778 178.051 -0.273 RESID 18 (W): CA 60.637 60.637 60.067 0.570 RESID 18 (W): CB 28.840 28.840 29.937 -1.097 RESID 18 (W): H 8.408 8.408 8.439 -0.031 RESID 19 (G): N 105.598 105.598 106.784 -1.186 RESID 19 (G): C 177.037 177.037 175.930 1.107 RESID 19 (G): CA 47.213 47.213 47.175 0.038 RESID 19 (G): H 8.395 8.395 8.281 0.114 RESID 20 (E): N 121.656 121.656 121.952 -0.296 RESID 20 (E): HA 4.153 4.153 4.028 0.125 RESID 20 (E): C 177.792 177.792 178.955 -1.163 RESID 20 (E): CA 59.098 59.098 59.245 -0.147 RESID 20 (E): CB 27.926 27.926 29.479 -1.553 RESID 20 (E): H 8.345 8.345 7.876 0.469 RESID 21 (A): N 122.688 122.688 121.891 0.797 RESID 21 (A): HA 4.106 4.106 4.048 0.058 RESID 21 (A): C 180.552 180.552 179.554 0.998 RESID 21 (A): CA 55.330 55.330 54.728 0.602 RESID 21 (A): CB 17.453 17.453 18.230 -0.777 RESID 21 (A): H 8.065 8.065 7.976 0.089 RESID 22 (F): N 119.865 119.865 119.024 0.841 RESID 22 (F): HA 4.166 4.166 3.812 0.354 RESID 22 (F): C 177.877 177.877 177.180 0.697 RESID 22 (F): CA 61.103 61.103 61.159 -0.056 RESID 22 (F): CB 38.986 38.986 39.019 -0.033 RESID 22 (F): H 8.856 8.856 7.791 1.065 RESID 23 (S): N 113.333 113.333 114.993 -1.660 RESID 23 (S): HA 4.112 4.112 3.986 0.126 RESID 23 (S): C 177.301 177.301 176.602 0.699 RESID 23 (S): CA 61.555 61.555 61.467 0.088 RESID 23 (S): CB 63.024 63.024 62.916 0.108 RESID 23 (S): H 8.238 8.238 8.012 0.226 RESID 24 (A): N 125.834 125.834 121.864 3.970 RESID 24 (A): HA 4.157 4.157 4.098 0.059 RESID 24 (A): C 180.136 180.136 179.746 0.390 RESID 24 (A): CA 55.571 55.571 54.636 0.935 RESID 24 (A): CB 17.420 17.420 18.159 -0.739 RESID 24 (A): H 8.437 8.437 7.433 1.004 RESID 25 (G): N 106.183 106.183 106.882 -0.699 RESID 25 (G): C 175.966 175.966 176.014 -0.048 RESID 25 (G): CA 47.104 47.104 46.535 0.569 RESID 25 (G): H 8.038 8.038 7.568 0.470 RESID 26 (V): N 120.836 120.836 122.718 -1.882 RESID 26 (V): HA 3.648 3.648 3.425 0.223 RESID 26 (V): C 178.038 178.038 177.460 0.578 RESID 26 (V): CA 66.569 66.569 66.851 -0.282 RESID 26 (V): CB 31.556 31.556 31.166 0.390 RESID 26 (V): H 8.093 8.093 7.748 0.345 RESID 27 (H): N 115.116 115.116 118.986 -3.870 RESID 27 (H): HA 4.222 4.222 4.236 -0.014 RESID 27 (H): C 176.446 176.446 177.496 -1.050 RESID 27 (H): CA 59.703 59.703 60.035 -0.332 RESID 27 (H): CB 27.495 27.495 29.952 -2.457 RESID 27 (H): H 8.005 8.005 7.792 0.213 RESID 28 (R): N 119.021 119.021 118.264 0.757 RESID 28 (R): HA 4.145 4.145 4.049 0.096 RESID 28 (R): C 178.390 178.390 178.139 0.251 RESID 28 (R): CA 59.211 59.211 59.187 0.024 RESID 28 (R): CB 29.503 29.503 30.256 -0.753 RESID 28 (R): H 8.090 8.090 7.396 0.694 RESID 29 (L): N 120.208 120.208 118.749 1.459 RESID 29 (L): HA 4.157 4.157 4.096 0.061 RESID 29 (L): C 179.176 179.176 178.173 1.003 RESID 29 (L): CA 57.446 57.446 57.230 0.216 RESID 29 (L): CB 42.046 42.046 42.221 -0.175 RESID 29 (L): H 8.057 8.057 7.875 0.182 RESID 30 (A): N 120.604 120.604 119.937 0.667 RESID 30 (A): HA 4.197 4.197 4.017 0.180 RESID 30 (A): C 178.350 178.350 177.927 0.423 RESID 30 (A): CA 53.843 53.843 53.903 -0.060 RESID 30 (A): CB 17.833 17.833 18.864 -1.031 RESID 30 (A): H 8.242 8.242 7.749 0.493 RESID 31 (N): N 114.606 114.606 117.042 -2.436 RESID 31 (N): HA 4.758 4.758 4.554 0.204 RESID 31 (N): C 175.996 175.996 175.434 0.562 RESID 31 (N): CA 53.339 53.339 52.729 0.610 RESID 31 (N): CB 39.096 39.096 37.278 1.818 RESID 31 (N): H 7.798 7.798 7.393 0.405 RESID 32 (G): N 106.804 106.804 111.334 -4.530 RESID 32 (G): C 174.824 174.824 174.193 0.631 RESID 32 (G): CA 45.902 45.902 44.928 0.974 RESID 32 (G): H 8.021 8.021 7.769 0.252 RESID 33 (G): N 107.126 107.126 110.198 -3.072 RESID 33 (G): C 173.800 173.800 173.755 0.045 RESID 33 (G): CA 45.412 45.412 44.623 0.789 RESID 33 (G): H 8.156 8.156 7.840 0.316 RESID 34 (N): N 116.972 116.972 121.955 -4.983 RESID 34 (N): HA 4.739 4.739 4.669 0.070 RESID 34 (N): C 175.053 175.053 176.372 -1.319 RESID 34 (N): CA 53.170 53.170 53.933 -0.763 RESID 34 (N): CB 38.857 38.857 38.796 0.061 RESID 34 (N): H 7.777 7.777 8.361 -0.584 RESID 35 (G): N 106.758 106.758 109.470 -2.712 RESID 35 (G): C 173.201 173.201 174.096 -0.895 RESID 35 (G): CA 45.065 45.065 44.394 0.671 RESID 35 (G): H 7.875 7.875 7.620 0.255 RESID 36 (F): N 118.486 118.486 116.346 2.140 RESID 36 (F): HA 4.580 4.580 4.424 0.156 RESID 36 (F): C 174.925 174.925 174.898 0.027 RESID 36 (F): CA 57.975 57.975 57.842 0.133 RESID 36 (F): CB 39.542 39.542 38.271 1.271 RESID 36 (F): H 7.537 7.537 7.935 -0.398 N HA C CA CB H RESID 3 (Y): -3.639 0.020 0.378 0.073 -0.609 -0.914 RESID 4 (G): 0.038 ----- 0.345 0.986 ----- -0.920 RESID 5 (N): -1.306 0.002 0.320 0.230 -0.407 -0.756 RESID 6 (G): 1.084 ----- -0.012 1.813 ----- 0.255 RESID 7 (V): 2.392 -0.143 0.141 1.259 0.408 -0.223 RESID 8 (H): -1.656 0.046 -1.222 -0.376 -1.692 -0.164 RESID 9 (L): 2.074 0.099 0.620 0.526 0.400 -0.055 RESID 10 (T): -1.607 0.227 -0.626 -1.758 1.103 0.637 RESID 11 (K): -0.239 0.057 -0.495 0.494 -0.066 0.469 RESID 12 (S): 1.096 0.178 0.951 1.665 -0.586 0.029 RESID 13 (G): 1.087 ----- 1.516 1.887 ----- 0.838 RESID 14 (L): 1.560 0.082 1.074 -0.259 0.616 -0.215 RESID 15 (S): -1.942 0.093 -0.390 -0.238 1.101 -0.429 RESID 16 (V): 0.334 0.087 -0.392 1.029 0.643 -0.148 RESID 17 (N): -0.279 0.093 -0.384 -1.345 -0.011 -0.750 RESID 18 (W): -1.868 0.057 -0.273 0.570 -1.097 -0.031 RESID 19 (G): -1.186 ----- 1.107 0.038 ----- 0.114 RESID 20 (E): -0.296 0.125 -1.163 -0.147 -1.553 0.469 RESID 21 (A): 0.797 0.058 0.998 0.602 -0.777 0.089 RESID 22 (F): 0.841 0.354 0.697 -0.056 -0.033 1.065 RESID 23 (S): -1.660 0.126 0.699 0.088 0.108 0.226 RESID 24 (A): 3.970 0.059 0.390 0.935 -0.739 1.004 RESID 25 (G): -0.699 ----- -0.048 0.569 ----- 0.470 RESID 26 (V): -1.882 0.223 0.578 -0.282 0.390 0.345 RESID 27 (H): -3.870 -0.014 -1.050 -0.332 -2.457 0.213 RESID 28 (R): 0.757 0.096 0.251 0.024 -0.753 0.694 RESID 29 (L): 1.459 0.061 1.003 0.216 -0.175 0.182 RESID 30 (A): 0.667 0.180 0.423 -0.060 -1.031 0.493 RESID 31 (N): -2.436 0.204 0.562 0.610 1.818 0.405 RESID 32 (G): -4.530 ----- 0.631 0.974 ----- 0.252 RESID 33 (G): -3.072 ----- 0.045 0.789 ----- 0.316 RESID 34 (N): -4.983 0.070 -1.319 -0.763 0.061 -0.584 RESID 35 (G): -2.712 ----- -0.895 0.671 ----- 0.255 RESID 36 (F): 2.140 0.156 0.027 0.133 1.271 -0.398 DATA CS_STAT_INFO N RMS: 2.253 ppm Count: 35 Average Difference: 0.439 +/- 2.242 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 41 Average Difference: -0.070 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.731 ppm Count: 35 Average Difference: -0.144 +/- 0.728 ppm DATA CS_STAT_INFO CA RMS: 0.848 ppm Count: 35 Average Difference: -0.331 +/- 0.792 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 27 Average Difference: 0.154 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 35 Average Difference: -0.104 +/- 0.509 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 121.421 -0.044 RESID 2 (Y): HA 4.585 4.585 4.514 0.071 RESID 2 (Y): C 174.972 174.972 175.609 -0.637 RESID 2 (Y): CA 58.119 58.119 57.136 0.983 RESID 2 (Y): CB 38.965 38.965 37.697 1.268 RESID 2 (Y): H 8.202 8.202 7.908 0.294 RESID 3 (Y): N 122.159 122.159 123.929 -1.770 RESID 3 (Y): HA 4.522 4.522 4.476 0.046 RESID 3 (Y): C 175.832 175.832 176.787 -0.955 RESID 3 (Y): CA 58.105 58.105 59.274 -1.169 RESID 3 (Y): CB 38.683 38.683 39.232 -0.549 RESID 3 (Y): H 7.680 7.680 8.982 -1.302 RESID 4 (G): N 106.493 106.493 105.588 0.905 RESID 4 (G): C 173.959 173.959 174.077 -0.118 RESID 4 (G): CA 45.733 45.733 45.082 0.651 RESID 4 (G): H 6.940 6.940 8.679 -1.739 RESID 5 (N): N 117.075 117.075 122.110 -5.035 RESID 5 (N): HA 4.724 4.724 4.654 0.070 RESID 5 (N): C 176.312 176.312 174.814 1.498 RESID 5 (N): CA 54.293 54.293 53.008 1.285 RESID 5 (N): CB 38.349 38.349 37.610 0.739 RESID 5 (N): H 7.973 7.973 8.319 -0.346 RESID 6 (G): N 107.279 107.279 109.415 -2.136 RESID 6 (G): C 175.528 175.528 174.538 0.990 RESID 6 (G): CA 46.523 46.523 44.297 2.226 RESID 6 (G): H 8.279 8.279 8.145 0.134 RESID 7 (V): N 121.566 121.566 120.401 1.165 RESID 7 (V): HA 3.842 3.842 3.667 0.175 RESID 7 (V): C 177.059 177.059 176.881 0.178 RESID 7 (V): CA 65.594 65.594 64.285 1.309 RESID 7 (V): CB 32.023 32.023 31.545 0.478 RESID 7 (V): H 7.835 7.835 6.887 0.948 RESID 8 (H): N 117.806 117.806 118.309 -0.503 RESID 8 (H): HA 4.526 4.526 4.415 0.111 RESID 8 (H): C 176.479 176.479 177.572 -1.093 RESID 8 (H): CA 57.952 57.952 59.718 -1.766 RESID 8 (H): CB 28.351 28.351 29.615 -1.264 RESID 8 (H): H 8.093 8.093 8.229 -0.136 RESID 9 (L): N 120.856 120.856 119.353 1.503 RESID 9 (L): HA 4.234 4.234 4.145 0.089 RESID 9 (L): C 178.449 178.449 177.596 0.853 RESID 9 (L): CA 57.781 57.781 57.328 0.453 RESID 9 (L): CB 42.254 42.254 41.679 0.575 RESID 9 (L): H 8.255 8.255 8.166 0.089 RESID 10 (T): N 113.948 113.948 115.623 -1.675 RESID 10 (T): HA 4.194 4.194 3.932 0.262 RESID 10 (T): C 175.671 175.671 176.339 -0.668 RESID 10 (T): CA 65.157 65.157 66.684 -1.527 RESID 10 (T): CB 69.850 69.850 68.679 1.171 RESID 10 (T): H 8.008 8.008 7.252 0.756 RESID 11 (K): N 120.215 120.215 120.555 -0.340 RESID 11 (K): HA 4.182 4.182 4.115 0.067 RESID 11 (K): C 178.448 178.448 179.136 -0.688 RESID 11 (K): CA 59.104 59.104 58.597 0.507 RESID 11 (K): CB 32.165 32.165 32.279 -0.114 RESID 11 (K): H 8.312 8.312 7.771 0.541 RESID 12 (S): N 114.597 114.597 113.562 1.035 RESID 12 (S): HA 4.318 4.318 4.317 0.001 RESID 12 (S): C 175.635 175.635 174.945 0.690 RESID 12 (S): CA 61.156 61.156 60.423 0.733 RESID 12 (S): CB 63.074 63.074 63.984 -0.910 RESID 12 (S): H 8.068 8.068 8.076 -0.008 RESID 13 (G): N 109.563 109.563 108.324 1.239 RESID 13 (G): C 175.776 175.776 174.875 0.901 RESID 13 (G): CA 46.571 46.571 44.763 1.808 RESID 13 (G): H 8.216 8.216 7.419 0.797 RESID 14 (L): N 121.346 121.346 119.289 2.057 RESID 14 (L): HA 4.312 4.312 4.224 0.088 RESID 14 (L): C 178.624 178.624 177.881 0.743 RESID 14 (L): CA 57.484 57.484 57.548 -0.064 RESID 14 (L): CB 42.061 42.061 41.573 0.488 RESID 14 (L): H 8.173 8.173 8.366 -0.193 RESID 15 (S): N 113.795 113.795 115.758 -1.963 RESID 15 (S): HA 4.385 4.385 4.248 0.137 RESID 15 (S): C 175.964 175.964 176.193 -0.229 RESID 15 (S): CA 61.201 61.201 61.764 -0.563 RESID 15 (S): CB 63.397 63.397 62.341 1.056 RESID 15 (S): H 7.945 7.945 8.141 -0.196 RESID 16 (V): N 121.965 121.965 121.672 0.293 RESID 16 (V): HA 3.992 3.992 3.832 0.160 RESID 16 (V): C 177.176 177.176 176.351 0.825 RESID 16 (V): CA 65.419 65.419 64.680 0.739 RESID 16 (V): CB 32.014 32.014 31.580 0.434 RESID 16 (V): H 7.913 7.913 8.181 -0.268 RESID 17 (N): N 118.754 118.754 118.715 0.039 RESID 17 (N): HA 4.632 4.632 4.555 0.077 RESID 17 (N): C 176.930 176.930 176.921 0.009 RESID 17 (N): CA 55.856 55.856 56.422 -0.566 RESID 17 (N): CB 38.635 38.635 38.609 0.025 RESID 17 (N): H 8.001 8.001 7.966 0.035 RESID 18 (W): N 120.811 120.811 122.359 -1.548 RESID 18 (W): HA 4.475 4.475 4.422 0.053 RESID 18 (W): C 177.778 177.778 178.052 -0.274 RESID 18 (W): CA 60.637 60.637 61.131 -0.494 RESID 18 (W): CB 28.840 28.840 29.188 -0.347 RESID 18 (W): H 8.408 8.408 7.713 0.695 RESID 19 (G): N 105.598 105.598 105.884 -0.286 RESID 19 (G): C 177.037 177.037 176.159 0.878 RESID 19 (G): CA 47.213 47.213 46.959 0.254 RESID 19 (G): H 8.395 8.395 7.952 0.443 RESID 20 (E): N 121.656 121.656 122.012 -0.356 RESID 20 (E): HA 4.153 4.153 4.043 0.110 RESID 20 (E): C 177.792 177.792 178.987 -1.195 RESID 20 (E): CA 59.098 59.098 59.163 -0.064 RESID 20 (E): CB 27.926 27.926 29.496 -1.570 RESID 20 (E): H 8.345 8.345 7.634 0.711 RESID 21 (A): N 122.688 122.688 122.030 0.658 RESID 21 (A): HA 4.106 4.106 4.134 -0.028 RESID 21 (A): C 180.552 180.552 179.729 0.823 RESID 21 (A): CA 55.330 55.330 54.886 0.444 RESID 21 (A): CB 17.453 17.453 18.395 -0.942 RESID 21 (A): H 8.065 8.065 8.281 -0.216 RESID 22 (F): N 119.865 119.865 118.847 1.018 RESID 22 (F): HA 4.166 4.166 4.127 0.039 RESID 22 (F): C 177.877 177.877 177.170 0.707 RESID 22 (F): CA 61.103 61.103 61.342 -0.239 RESID 22 (F): CB 38.986 38.986 39.194 -0.208 RESID 22 (F): H 8.856 8.856 7.995 0.861 RESID 23 (S): N 113.333 113.333 115.190 -1.857 RESID 23 (S): HA 4.112 4.112 4.073 0.039 RESID 23 (S): C 177.301 177.301 176.425 0.876 RESID 23 (S): CA 61.555 61.555 61.703 -0.148 RESID 23 (S): CB 63.024 63.024 62.364 0.660 RESID 23 (S): H 8.238 8.238 8.105 0.133 RESID 24 (A): N 125.834 125.834 124.104 1.730 RESID 24 (A): HA 4.157 4.157 3.941 0.216 RESID 24 (A): C 180.136 180.136 179.520 0.616 RESID 24 (A): CA 55.571 55.571 55.167 0.404 RESID 24 (A): CB 17.420 17.420 17.961 -0.541 RESID 24 (A): H 8.437 8.437 7.468 0.969 RESID 25 (G): N 106.183 106.183 106.466 -0.283 RESID 25 (G): C 175.966 175.966 176.212 -0.246 RESID 25 (G): CA 47.104 47.104 46.850 0.254 RESID 25 (G): H 8.038 8.038 7.525 0.513 RESID 26 (V): N 120.836 120.836 122.659 -1.823 RESID 26 (V): HA 3.648 3.648 3.471 0.177 RESID 26 (V): C 178.038 178.038 177.496 0.542 RESID 26 (V): CA 66.569 66.569 66.669 -0.100 RESID 26 (V): CB 31.556 31.556 31.010 0.546 RESID 26 (V): H 8.093 8.093 7.420 0.673 RESID 27 (H): N 115.116 115.116 119.352 -4.236 RESID 27 (H): HA 4.222 4.222 4.262 -0.040 RESID 27 (H): C 176.446 176.446 177.594 -1.148 RESID 27 (H): CA 59.703 59.703 60.538 -0.835 RESID 27 (H): CB 27.495 27.495 30.116 -2.621 RESID 27 (H): H 8.005 8.005 8.141 -0.136 RESID 28 (R): N 119.021 119.021 119.127 -0.106 RESID 28 (R): HA 4.145 4.145 4.141 0.004 RESID 28 (R): C 178.390 178.390 178.757 -0.367 RESID 28 (R): CA 59.211 59.211 58.403 0.808 RESID 28 (R): CB 29.503 29.503 29.641 -0.138 RESID 28 (R): H 8.090 8.090 7.505 0.585 RESID 29 (L): N 120.208 120.208 119.450 0.758 RESID 29 (L): HA 4.157 4.157 3.978 0.179 RESID 29 (L): C 179.176 179.176 177.576 1.600 RESID 29 (L): CA 57.446 57.446 57.473 -0.027 RESID 29 (L): CB 42.046 42.046 41.779 0.267 RESID 29 (L): H 8.057 8.057 7.950 0.107 RESID 30 (A): N 120.604 120.604 118.987 1.617 RESID 30 (A): HA 4.197 4.197 4.018 0.179 RESID 30 (A): C 178.350 178.350 178.706 -0.356 RESID 30 (A): CA 53.843 53.843 54.404 -0.561 RESID 30 (A): CB 17.833 17.833 18.487 -0.654 RESID 30 (A): H 8.242 8.242 7.564 0.678 RESID 31 (N): N 114.606 114.606 117.204 -2.598 RESID 31 (N): HA 4.758 4.758 4.670 0.088 RESID 31 (N): C 175.996 175.996 176.942 -0.946 RESID 31 (N): CA 53.339 53.339 54.520 -1.181 RESID 31 (N): CB 39.096 39.096 39.584 -0.488 RESID 31 (N): H 7.798 7.798 7.624 0.174 RESID 32 (G): N 106.804 106.804 107.466 -0.662 RESID 32 (G): C 174.824 174.824 174.985 -0.161 RESID 32 (G): CA 45.902 45.902 44.974 0.928 RESID 32 (G): H 8.021 8.021 7.876 0.145 RESID 33 (G): N 107.126 107.126 109.143 -2.017 RESID 33 (G): C 173.800 173.800 174.218 -0.418 RESID 33 (G): CA 45.412 45.412 44.967 0.445 RESID 33 (G): H 8.156 8.156 8.371 -0.215 RESID 34 (N): N 116.972 116.972 119.395 -2.423 RESID 34 (N): HA 4.739 4.739 4.774 -0.035 RESID 34 (N): C 175.053 175.053 175.359 -0.306 RESID 34 (N): CA 53.170 53.170 53.043 0.127 RESID 34 (N): CB 38.857 38.857 37.812 1.045 RESID 34 (N): H 7.777 7.777 8.411 -0.634 RESID 35 (G): N 106.758 106.758 110.495 -3.737 RESID 35 (G): C 173.201 173.201 174.098 -0.897 RESID 35 (G): CA 45.065 45.065 45.239 -0.174 RESID 35 (G): H 7.875 7.875 8.254 -0.379 RESID 36 (F): N 118.486 118.486 120.440 -1.954 RESID 36 (F): HA 4.580 4.580 4.917 -0.337 RESID 36 (F): C 174.925 174.925 175.974 -1.049 RESID 36 (F): CA 57.975 57.975 58.788 -0.813 RESID 36 (F): CB 39.542 39.542 39.311 0.231 RESID 36 (F): H 7.537 7.537 8.637 -1.100 N HA C CA CB H RESID 3 (Y): -1.770 0.046 -0.955 -1.169 -0.549 -1.302 RESID 4 (G): 0.905 ----- -0.118 0.651 ----- -1.739 RESID 5 (N): -5.035 0.070 1.498 1.285 0.739 -0.346 RESID 6 (G): -2.136 ----- 0.990 2.226 ----- 0.134 RESID 7 (V): 1.165 0.175 0.178 1.309 0.478 0.948 RESID 8 (H): -0.503 0.111 -1.093 -1.766 -1.264 -0.136 RESID 9 (L): 1.503 0.089 0.853 0.453 0.575 0.089 RESID 10 (T): -1.675 0.262 -0.668 -1.527 1.171 0.756 RESID 11 (K): -0.340 0.067 -0.688 0.507 -0.114 0.541 RESID 12 (S): 1.035 0.001 0.690 0.733 -0.910 -0.008 RESID 13 (G): 1.239 ----- 0.901 1.808 ----- 0.797 RESID 14 (L): 2.057 0.088 0.743 -0.064 0.488 -0.193 RESID 15 (S): -1.963 0.137 -0.229 -0.563 1.056 -0.196 RESID 16 (V): 0.293 0.160 0.825 0.739 0.434 -0.268 RESID 17 (N): 0.039 0.077 0.009 -0.566 0.025 0.035 RESID 18 (W): -1.548 0.053 -0.274 -0.494 -0.347 0.695 RESID 19 (G): -0.286 ----- 0.878 0.254 ----- 0.443 RESID 20 (E): -0.356 0.110 -1.195 -0.064 -1.570 0.711 RESID 21 (A): 0.658 -0.028 0.823 0.444 -0.942 -0.216 RESID 22 (F): 1.018 0.039 0.707 -0.239 -0.208 0.861 RESID 23 (S): -1.857 0.039 0.876 -0.148 0.660 0.133 RESID 24 (A): 1.730 0.216 0.616 0.404 -0.541 0.969 RESID 25 (G): -0.283 ----- -0.246 0.254 ----- 0.513 RESID 26 (V): -1.823 0.177 0.542 -0.100 0.546 0.673 RESID 27 (H): -4.236 -0.040 -1.148 -0.835 -2.621 -0.136 RESID 28 (R): -0.106 0.004 -0.367 0.808 -0.138 0.585 RESID 29 (L): 0.758 0.179 1.600 -0.027 0.267 0.107 RESID 30 (A): 1.617 0.179 -0.356 -0.561 -0.654 0.678 RESID 31 (N): -2.598 0.088 -0.946 -1.181 -0.488 0.174 RESID 32 (G): -0.662 ----- -0.161 0.928 ----- 0.145 RESID 33 (G): -2.017 ----- -0.418 0.445 ----- -0.215 RESID 34 (N): -2.423 -0.035 -0.306 0.127 1.045 -0.634 RESID 35 (G): -3.737 ----- -0.897 -0.174 ----- -0.379 RESID 36 (F): -1.954 -0.337 -1.049 -0.813 0.231 -1.100 DATA CS_STAT_INFO N RMS: 1.862 ppm Count: 35 Average Difference: 0.667 +/- 1.764 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 41 Average Difference: -0.064 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.796 ppm Count: 35 Average Difference: -0.028 +/- 0.807 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 35 Average Difference: -0.116 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 27 Average Difference: 0.050 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 35 Average Difference: -0.097 +/- 0.631 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 120.590 0.787 RESID 2 (Y): HA 4.585 4.585 4.563 0.022 RESID 2 (Y): C 174.972 174.972 176.584 -1.612 RESID 2 (Y): CA 58.119 58.119 57.002 1.117 RESID 2 (Y): CB 38.965 38.965 38.899 0.066 RESID 2 (Y): H 8.202 8.202 7.614 0.588 RESID 3 (Y): N 122.159 122.159 126.731 -4.572 RESID 3 (Y): HA 4.522 4.522 4.464 0.058 RESID 3 (Y): C 175.832 175.832 176.136 -0.304 RESID 3 (Y): CA 58.105 58.105 57.713 0.392 RESID 3 (Y): CB 38.683 38.683 36.406 2.277 RESID 3 (Y): H 7.680 7.680 9.047 -1.367 RESID 4 (G): N 106.493 106.493 110.469 -3.976 RESID 4 (G): C 173.959 173.959 174.634 -0.675 RESID 4 (G): CA 45.733 45.733 45.132 0.601 RESID 4 (G): H 6.940 6.940 7.865 -0.925 RESID 5 (N): N 117.075 117.075 122.332 -5.257 RESID 5 (N): HA 4.724 4.724 4.685 0.039 RESID 5 (N): C 176.312 176.312 175.717 0.595 RESID 5 (N): CA 54.293 54.293 53.798 0.495 RESID 5 (N): CB 38.349 38.349 39.197 -0.848 RESID 5 (N): H 7.973 7.973 8.730 -0.757 RESID 6 (G): N 107.279 107.279 108.031 -0.752 RESID 6 (G): C 175.528 175.528 174.961 0.567 RESID 6 (G): CA 46.523 46.523 44.825 1.698 RESID 6 (G): H 8.279 8.279 8.294 -0.015 RESID 7 (V): N 121.566 121.566 120.854 0.712 RESID 7 (V): HA 3.842 3.842 3.719 0.123 RESID 7 (V): C 177.059 177.059 176.995 0.064 RESID 7 (V): CA 65.594 65.594 64.437 1.157 RESID 7 (V): CB 32.023 32.023 31.800 0.223 RESID 7 (V): H 7.835 7.835 8.139 -0.304 RESID 8 (H): N 117.806 117.806 119.437 -1.631 RESID 8 (H): HA 4.526 4.526 4.547 -0.021 RESID 8 (H): C 176.479 176.479 177.758 -1.279 RESID 8 (H): CA 57.952 57.952 58.803 -0.851 RESID 8 (H): CB 28.351 28.351 29.755 -1.404 RESID 8 (H): H 8.093 8.093 8.386 -0.293 RESID 9 (L): N 120.856 120.856 118.714 2.142 RESID 9 (L): HA 4.234 4.234 4.248 -0.014 RESID 9 (L): C 178.449 178.449 177.924 0.525 RESID 9 (L): CA 57.781 57.781 57.239 0.542 RESID 9 (L): CB 42.254 42.254 41.891 0.363 RESID 9 (L): H 8.255 8.255 8.346 -0.091 RESID 10 (T): N 113.948 113.948 115.527 -1.579 RESID 10 (T): HA 4.194 4.194 3.966 0.228 RESID 10 (T): C 175.671 175.671 176.332 -0.661 RESID 10 (T): CA 65.157 65.157 66.809 -1.652 RESID 10 (T): CB 69.850 69.850 68.722 1.129 RESID 10 (T): H 8.008 8.008 7.336 0.672 RESID 11 (K): N 120.215 120.215 120.532 -0.317 RESID 11 (K): HA 4.182 4.182 4.125 0.057 RESID 11 (K): C 178.448 178.448 178.861 -0.413 RESID 11 (K): CA 59.104 59.104 58.582 0.522 RESID 11 (K): CB 32.165 32.165 32.172 -0.007 RESID 11 (K): H 8.312 8.312 7.805 0.507 RESID 12 (S): N 114.597 114.597 113.705 0.892 RESID 12 (S): HA 4.318 4.318 4.342 -0.024 RESID 12 (S): C 175.635 175.635 174.737 0.898 RESID 12 (S): CA 61.156 61.156 59.631 1.525 RESID 12 (S): CB 63.074 63.074 64.053 -0.979 RESID 12 (S): H 8.068 8.068 8.099 -0.031 RESID 13 (G): N 109.563 109.563 108.354 1.209 RESID 13 (G): C 175.776 175.776 174.720 1.056 RESID 13 (G): CA 46.571 46.571 44.708 1.863 RESID 13 (G): H 8.216 8.216 7.447 0.769 RESID 14 (L): N 121.346 121.346 120.096 1.250 RESID 14 (L): HA 4.312 4.312 4.182 0.130 RESID 14 (L): C 178.624 178.624 177.826 0.798 RESID 14 (L): CA 57.484 57.484 57.685 -0.201 RESID 14 (L): CB 42.061 42.061 41.487 0.574 RESID 14 (L): H 8.173 8.173 8.363 -0.190 RESID 15 (S): N 113.795 113.795 114.054 -0.259 RESID 15 (S): HA 4.385 4.385 4.196 0.189 RESID 15 (S): C 175.964 175.964 176.300 -0.336 RESID 15 (S): CA 61.201 61.201 60.794 0.407 RESID 15 (S): CB 63.397 63.397 62.416 0.981 RESID 15 (S): H 7.945 7.945 8.026 -0.081 RESID 16 (V): N 121.965 121.965 121.857 0.108 RESID 16 (V): HA 3.992 3.992 3.919 0.073 RESID 16 (V): C 177.176 177.176 176.391 0.785 RESID 16 (V): CA 65.419 65.419 63.513 1.906 RESID 16 (V): CB 32.014 32.014 31.485 0.528 RESID 16 (V): H 7.913 7.913 8.126 -0.213 RESID 17 (N): N 118.754 118.754 118.314 0.440 RESID 17 (N): HA 4.632 4.632 4.586 0.046 RESID 17 (N): C 176.930 176.930 176.614 0.316 RESID 17 (N): CA 55.856 55.856 56.455 -0.599 RESID 17 (N): CB 38.635 38.635 38.554 0.081 RESID 17 (N): H 8.001 8.001 8.030 -0.029 RESID 18 (W): N 120.811 120.811 122.346 -1.535 RESID 18 (W): HA 4.475 4.475 4.383 0.092 RESID 18 (W): C 177.778 177.778 178.136 -0.358 RESID 18 (W): CA 60.637 60.637 61.932 -1.296 RESID 18 (W): CB 28.840 28.840 29.337 -0.497 RESID 18 (W): H 8.408 8.408 7.727 0.681 RESID 19 (G): N 105.598 105.598 105.446 0.152 RESID 19 (G): C 177.037 177.037 176.193 0.844 RESID 19 (G): CA 47.213 47.213 47.067 0.146 RESID 19 (G): H 8.395 8.395 8.252 0.143 RESID 20 (E): N 121.656 121.656 122.115 -0.459 RESID 20 (E): HA 4.153 4.153 4.033 0.120 RESID 20 (E): C 177.792 177.792 178.922 -1.130 RESID 20 (E): CA 59.098 59.098 59.031 0.067 RESID 20 (E): CB 27.926 27.926 29.752 -1.826 RESID 20 (E): H 8.345 8.345 7.646 0.699 RESID 21 (A): N 122.688 122.688 122.217 0.471 RESID 21 (A): HA 4.106 4.106 4.123 -0.017 RESID 21 (A): C 180.552 180.552 179.560 0.992 RESID 21 (A): CA 55.330 55.330 54.861 0.469 RESID 21 (A): CB 17.453 17.453 18.375 -0.922 RESID 21 (A): H 8.065 8.065 8.306 -0.241 RESID 22 (F): N 119.865 119.865 119.174 0.691 RESID 22 (F): HA 4.166 4.166 3.998 0.168 RESID 22 (F): C 177.877 177.877 176.952 0.925 RESID 22 (F): CA 61.103 61.103 60.009 1.094 RESID 22 (F): CB 38.986 38.986 38.989 -0.003 RESID 22 (F): H 8.856 8.856 8.009 0.847 RESID 23 (S): N 113.333 113.333 115.554 -2.221 RESID 23 (S): HA 4.112 4.112 3.925 0.187 RESID 23 (S): C 177.301 177.301 176.621 0.680 RESID 23 (S): CA 61.555 61.555 61.787 -0.232 RESID 23 (S): CB 63.024 63.024 63.025 -0.001 RESID 23 (S): H 8.238 8.238 8.033 0.205 RESID 24 (A): N 125.834 125.834 122.694 3.140 RESID 24 (A): HA 4.157 4.157 3.997 0.160 RESID 24 (A): C 180.136 180.136 179.454 0.682 RESID 24 (A): CA 55.571 55.571 54.626 0.945 RESID 24 (A): CB 17.420 17.420 18.172 -0.752 RESID 24 (A): H 8.437 8.437 7.479 0.958 RESID 25 (G): N 106.183 106.183 107.292 -1.109 RESID 25 (G): C 175.966 175.966 176.174 -0.208 RESID 25 (G): CA 47.104 47.104 46.646 0.458 RESID 25 (G): H 8.038 8.038 7.443 0.595 RESID 26 (V): N 120.836 120.836 122.409 -1.573 RESID 26 (V): HA 3.648 3.648 3.398 0.250 RESID 26 (V): C 178.038 178.038 177.200 0.838 RESID 26 (V): CA 66.569 66.569 66.543 0.026 RESID 26 (V): CB 31.556 31.556 30.801 0.755 RESID 26 (V): H 8.093 8.093 7.437 0.656 RESID 27 (H): N 115.116 115.116 119.207 -4.091 RESID 27 (H): HA 4.222 4.222 4.173 0.049 RESID 27 (H): C 176.446 176.446 177.278 -0.832 RESID 27 (H): CA 59.703 59.703 60.448 -0.745 RESID 27 (H): CB 27.495 27.495 30.100 -2.605 RESID 27 (H): H 8.005 8.005 7.954 0.051 RESID 28 (R): N 119.021 119.021 119.473 -0.452 RESID 28 (R): HA 4.145 4.145 4.194 -0.049 RESID 28 (R): C 178.390 178.390 178.384 0.006 RESID 28 (R): CA 59.211 59.211 57.886 1.325 RESID 28 (R): CB 29.503 29.503 29.550 -0.047 RESID 28 (R): H 8.090 8.090 7.568 0.522 RESID 29 (L): N 120.208 120.208 120.766 -0.558 RESID 29 (L): HA 4.157 4.157 3.989 0.168 RESID 29 (L): C 179.176 179.176 178.071 1.105 RESID 29 (L): CA 57.446 57.446 57.463 -0.017 RESID 29 (L): CB 42.046 42.046 41.874 0.172 RESID 29 (L): H 8.057 8.057 7.535 0.522 RESID 30 (A): N 120.604 120.604 118.918 1.686 RESID 30 (A): HA 4.197 4.197 3.950 0.247 RESID 30 (A): C 178.350 178.350 179.239 -0.889 RESID 30 (A): CA 53.843 53.843 54.444 -0.601 RESID 30 (A): CB 17.833 17.833 18.468 -0.635 RESID 30 (A): H 8.242 8.242 7.717 0.525 RESID 31 (N): N 114.606 114.606 115.696 -1.090 RESID 31 (N): HA 4.758 4.758 4.696 0.062 RESID 31 (N): C 175.996 175.996 175.488 0.508 RESID 31 (N): CA 53.339 53.339 53.438 -0.099 RESID 31 (N): CB 39.096 39.096 39.479 -0.383 RESID 31 (N): H 7.798 7.798 7.710 0.088 RESID 32 (G): N 106.804 106.804 105.619 1.185 RESID 32 (G): C 174.824 174.824 173.231 1.593 RESID 32 (G): CA 45.902 45.902 45.201 0.701 RESID 32 (G): H 8.021 8.021 8.024 -0.003 RESID 33 (G): N 107.126 107.126 110.914 -3.788 RESID 33 (G): C 173.800 173.800 173.870 -0.070 RESID 33 (G): CA 45.412 45.412 44.698 0.714 RESID 33 (G): H 8.156 8.156 8.624 -0.468 RESID 34 (N): N 116.972 116.972 122.885 -5.913 RESID 34 (N): HA 4.739 4.739 4.851 -0.112 RESID 34 (N): C 175.053 175.053 174.652 0.401 RESID 34 (N): CA 53.170 53.170 53.208 -0.038 RESID 34 (N): CB 38.857 38.857 40.313 -1.456 RESID 34 (N): H 7.777 7.777 7.694 0.083 RESID 35 (G): N 106.758 106.758 109.862 -3.104 RESID 35 (G): C 173.201 173.201 172.870 0.331 RESID 35 (G): CA 45.065 45.065 44.910 0.155 RESID 35 (G): H 7.875 7.875 8.056 -0.181 RESID 36 (F): N 118.486 118.486 119.587 -1.101 RESID 36 (F): HA 4.580 4.580 4.927 -0.347 RESID 36 (F): C 174.925 174.925 176.141 -1.216 RESID 36 (F): CA 57.975 57.975 57.743 0.232 RESID 36 (F): CB 39.542 39.542 39.894 -0.352 RESID 36 (F): H 7.537 7.537 8.058 -0.521 N HA C CA CB H RESID 3 (Y): -4.572 0.058 -0.304 0.392 2.277 -1.367 RESID 4 (G): -3.976 ----- -0.675 0.601 ----- -0.925 RESID 5 (N): -5.257 0.039 0.595 0.495 -0.848 -0.757 RESID 6 (G): -0.752 ----- 0.567 1.698 ----- -0.015 RESID 7 (V): 0.712 0.123 0.064 1.157 0.223 -0.304 RESID 8 (H): -1.631 -0.021 -1.279 -0.851 -1.404 -0.293 RESID 9 (L): 2.142 -0.014 0.525 0.542 0.363 -0.091 RESID 10 (T): -1.579 0.228 -0.661 -1.652 1.129 0.672 RESID 11 (K): -0.317 0.057 -0.413 0.522 -0.007 0.507 RESID 12 (S): 0.892 -0.024 0.898 1.525 -0.979 -0.031 RESID 13 (G): 1.209 ----- 1.056 1.863 ----- 0.769 RESID 14 (L): 1.250 0.130 0.798 -0.201 0.574 -0.190 RESID 15 (S): -0.259 0.189 -0.336 0.407 0.981 -0.081 RESID 16 (V): 0.108 0.073 0.785 1.906 0.528 -0.213 RESID 17 (N): 0.440 0.046 0.316 -0.599 0.081 -0.029 RESID 18 (W): -1.535 0.092 -0.358 -1.296 -0.497 0.681 RESID 19 (G): 0.152 ----- 0.844 0.146 ----- 0.143 RESID 20 (E): -0.459 0.120 -1.130 0.067 -1.826 0.699 RESID 21 (A): 0.471 -0.017 0.992 0.469 -0.922 -0.241 RESID 22 (F): 0.691 0.168 0.925 1.094 -0.003 0.847 RESID 23 (S): -2.221 0.187 0.680 -0.232 -0.001 0.205 RESID 24 (A): 3.140 0.160 0.682 0.945 -0.752 0.958 RESID 25 (G): -1.109 ----- -0.208 0.458 ----- 0.595 RESID 26 (V): -1.573 0.250 0.838 0.026 0.755 0.656 RESID 27 (H): -4.091 0.049 -0.832 -0.745 -2.605 0.051 RESID 28 (R): -0.452 -0.049 0.006 1.325 -0.047 0.522 RESID 29 (L): -0.558 0.168 1.105 -0.017 0.172 0.522 RESID 30 (A): 1.686 0.247 -0.889 -0.601 -0.635 0.525 RESID 31 (N): -1.090 0.062 0.508 -0.099 -0.383 0.088 RESID 32 (G): 1.185 ----- 1.593 0.701 ----- -0.003 RESID 33 (G): -3.788 ----- -0.070 0.714 ----- -0.468 RESID 34 (N): -5.913 -0.112 0.401 -0.038 -1.456 0.083 RESID 35 (G): -3.104 ----- 0.331 0.155 ----- -0.181 RESID 36 (F): -1.101 -0.347 -1.216 0.232 -0.352 -0.521 DATA CS_STAT_INFO N RMS: 2.297 ppm Count: 35 Average Difference: 0.871 +/- 2.156 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 41 Average Difference: -0.082 +/- 0.151 ppm DATA CS_STAT_INFO C RMS: 0.804 ppm Count: 35 Average Difference: -0.129 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 35 Average Difference: -0.349 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 27 Average Difference: 0.206 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 35 Average Difference: -0.097 +/- 0.535 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 123.087 -1.710 RESID 2 (Y): HA 4.585 4.585 4.512 0.073 RESID 2 (Y): C 174.972 174.972 174.095 0.877 RESID 2 (Y): CA 58.119 58.119 57.583 0.536 RESID 2 (Y): CB 38.965 38.965 37.787 1.178 RESID 2 (Y): H 8.202 8.202 8.305 -0.103 RESID 3 (Y): N 122.159 122.159 120.909 1.250 RESID 3 (Y): HA 4.522 4.522 4.609 -0.087 RESID 3 (Y): C 175.832 175.832 174.619 1.213 RESID 3 (Y): CA 58.105 58.105 58.232 -0.127 RESID 3 (Y): CB 38.683 38.683 40.266 -1.583 RESID 3 (Y): H 7.680 7.680 7.618 0.062 RESID 4 (G): N 106.493 106.493 110.830 -4.337 RESID 4 (G): C 173.959 173.959 173.955 0.004 RESID 4 (G): CA 45.733 45.733 45.543 0.190 RESID 4 (G): H 6.940 6.940 8.181 -1.241 RESID 5 (N): N 117.075 117.075 118.688 -1.613 RESID 5 (N): HA 4.724 4.724 4.579 0.145 RESID 5 (N): C 176.312 176.312 175.226 1.086 RESID 5 (N): CA 54.293 54.293 53.065 1.228 RESID 5 (N): CB 38.349 38.349 38.273 0.076 RESID 5 (N): H 7.973 7.973 8.343 -0.370 RESID 6 (G): N 107.279 107.279 107.269 0.010 RESID 6 (G): C 175.528 175.528 175.183 0.345 RESID 6 (G): CA 46.523 46.523 44.424 2.099 RESID 6 (G): H 8.279 8.279 8.345 -0.066 RESID 7 (V): N 121.566 121.566 120.018 1.548 RESID 7 (V): HA 3.842 3.842 3.751 0.091 RESID 7 (V): C 177.059 177.059 176.817 0.242 RESID 7 (V): CA 65.594 65.594 64.406 1.188 RESID 7 (V): CB 32.023 32.023 31.931 0.092 RESID 7 (V): H 7.835 7.835 7.558 0.277 RESID 8 (H): N 117.806 117.806 118.422 -0.616 RESID 8 (H): HA 4.526 4.526 4.457 0.069 RESID 8 (H): C 176.479 176.479 177.698 -1.219 RESID 8 (H): CA 57.952 57.952 59.234 -1.282 RESID 8 (H): CB 28.351 28.351 29.990 -1.639 RESID 8 (H): H 8.093 8.093 8.433 -0.340 RESID 9 (L): N 120.856 120.856 119.889 0.967 RESID 9 (L): HA 4.234 4.234 4.170 0.064 RESID 9 (L): C 178.449 178.449 177.879 0.570 RESID 9 (L): CA 57.781 57.781 57.201 0.580 RESID 9 (L): CB 42.254 42.254 41.769 0.485 RESID 9 (L): H 8.255 8.255 8.326 -0.071 RESID 10 (T): N 113.948 113.948 115.586 -1.638 RESID 10 (T): HA 4.194 4.194 3.987 0.207 RESID 10 (T): C 175.671 175.671 176.333 -0.662 RESID 10 (T): CA 65.157 65.157 67.031 -1.873 RESID 10 (T): CB 69.850 69.850 68.771 1.079 RESID 10 (T): H 8.008 8.008 7.349 0.659 RESID 11 (K): N 120.215 120.215 120.894 -0.679 RESID 11 (K): HA 4.182 4.182 4.137 0.045 RESID 11 (K): C 178.448 178.448 179.232 -0.784 RESID 11 (K): CA 59.104 59.104 58.627 0.477 RESID 11 (K): CB 32.165 32.165 32.283 -0.118 RESID 11 (K): H 8.312 8.312 7.836 0.476 RESID 12 (S): N 114.597 114.597 113.775 0.822 RESID 12 (S): HA 4.318 4.318 4.311 0.007 RESID 12 (S): C 175.635 175.635 174.854 0.781 RESID 12 (S): CA 61.156 61.156 60.197 0.959 RESID 12 (S): CB 63.074 63.074 63.934 -0.861 RESID 12 (S): H 8.068 8.068 8.279 -0.211 RESID 13 (G): N 109.563 109.563 108.230 1.333 RESID 13 (G): C 175.776 175.776 174.350 1.426 RESID 13 (G): CA 46.571 46.571 44.758 1.812 RESID 13 (G): H 8.216 8.216 7.420 0.796 RESID 14 (L): N 121.346 121.346 119.886 1.460 RESID 14 (L): HA 4.312 4.312 4.204 0.108 RESID 14 (L): C 178.624 178.624 177.636 0.988 RESID 14 (L): CA 57.484 57.484 57.932 -0.448 RESID 14 (L): CB 42.061 42.061 41.586 0.475 RESID 14 (L): H 8.173 8.173 8.365 -0.192 RESID 15 (S): N 113.795 113.795 115.468 -1.673 RESID 15 (S): HA 4.385 4.385 4.218 0.167 RESID 15 (S): C 175.964 175.964 176.422 -0.458 RESID 15 (S): CA 61.201 61.201 61.348 -0.147 RESID 15 (S): CB 63.397 63.397 62.297 1.101 RESID 15 (S): H 7.945 7.945 8.240 -0.295 RESID 16 (V): N 121.965 121.965 122.113 -0.148 RESID 16 (V): HA 3.992 3.992 3.962 0.030 RESID 16 (V): C 177.176 177.176 177.135 0.041 RESID 16 (V): CA 65.419 65.419 63.974 1.445 RESID 16 (V): CB 32.014 32.014 31.367 0.647 RESID 16 (V): H 7.913 7.913 7.786 0.127 RESID 17 (N): N 118.754 118.754 118.227 0.527 RESID 17 (N): HA 4.632 4.632 4.573 0.059 RESID 17 (N): C 176.930 176.930 177.552 -0.622 RESID 17 (N): CA 55.856 55.856 56.328 -0.472 RESID 17 (N): CB 38.635 38.635 38.711 -0.076 RESID 17 (N): H 8.001 8.001 8.689 -0.688 RESID 18 (W): N 120.811 120.811 122.500 -1.689 RESID 18 (W): HA 4.475 4.475 4.417 0.058 RESID 18 (W): C 177.778 177.778 177.815 -0.037 RESID 18 (W): CA 60.637 60.637 61.156 -0.519 RESID 18 (W): CB 28.840 28.840 29.268 -0.428 RESID 18 (W): H 8.408 8.408 7.766 0.642 RESID 19 (G): N 105.598 105.598 106.177 -0.579 RESID 19 (G): C 177.037 177.037 176.182 0.855 RESID 19 (G): CA 47.213 47.213 47.379 -0.166 RESID 19 (G): H 8.395 8.395 7.982 0.413 RESID 20 (E): N 121.656 121.656 121.694 -0.038 RESID 20 (E): HA 4.153 4.153 4.062 0.091 RESID 20 (E): C 177.792 177.792 178.974 -1.182 RESID 20 (E): CA 59.098 59.098 59.295 -0.198 RESID 20 (E): CB 27.926 27.926 29.461 -1.535 RESID 20 (E): H 8.345 8.345 7.720 0.625 RESID 21 (A): N 122.688 122.688 121.898 0.790 RESID 21 (A): HA 4.106 4.106 4.118 -0.012 RESID 21 (A): C 180.552 180.552 179.490 1.062 RESID 21 (A): CA 55.330 55.330 54.629 0.701 RESID 21 (A): CB 17.453 17.453 18.247 -0.794 RESID 21 (A): H 8.065 8.065 7.728 0.337 RESID 22 (F): N 119.865 119.865 119.150 0.715 RESID 22 (F): HA 4.166 4.166 4.167 -0.001 RESID 22 (F): C 177.877 177.877 177.612 0.265 RESID 22 (F): CA 61.103 61.103 59.976 1.127 RESID 22 (F): CB 38.986 38.986 39.395 -0.409 RESID 22 (F): H 8.856 8.856 7.747 1.109 RESID 23 (S): N 113.333 113.333 115.674 -2.341 RESID 23 (S): HA 4.112 4.112 3.976 0.136 RESID 23 (S): C 177.301 177.301 176.430 0.871 RESID 23 (S): CA 61.555 61.555 61.353 0.202 RESID 23 (S): CB 63.024 63.024 62.878 0.146 RESID 23 (S): H 8.238 8.238 8.180 0.058 RESID 24 (A): N 125.834 125.834 122.268 3.566 RESID 24 (A): HA 4.157 4.157 4.081 0.076 RESID 24 (A): C 180.136 180.136 179.646 0.490 RESID 24 (A): CA 55.571 55.571 54.542 1.028 RESID 24 (A): CB 17.420 17.420 18.232 -0.812 RESID 24 (A): H 8.437 8.437 7.433 1.004 RESID 25 (G): N 106.183 106.183 106.121 0.062 RESID 25 (G): C 175.966 175.966 175.963 0.003 RESID 25 (G): CA 47.104 47.104 46.390 0.714 RESID 25 (G): H 8.038 8.038 7.909 0.129 RESID 26 (V): N 120.836 120.836 122.803 -1.967 RESID 26 (V): HA 3.648 3.648 3.486 0.162 RESID 26 (V): C 178.038 178.038 177.584 0.454 RESID 26 (V): CA 66.569 66.569 66.507 0.062 RESID 26 (V): CB 31.556 31.556 31.181 0.374 RESID 26 (V): H 8.093 8.093 7.204 0.889 RESID 27 (H): N 115.116 115.116 118.988 -3.872 RESID 27 (H): HA 4.222 4.222 4.238 -0.016 RESID 27 (H): C 176.446 176.446 177.213 -0.767 RESID 27 (H): CA 59.703 59.703 59.590 0.113 RESID 27 (H): CB 27.495 27.495 29.921 -2.425 RESID 27 (H): H 8.005 8.005 7.872 0.133 RESID 28 (R): N 119.021 119.021 118.826 0.195 RESID 28 (R): HA 4.145 4.145 3.943 0.202 RESID 28 (R): C 178.390 178.390 178.595 -0.205 RESID 28 (R): CA 59.211 59.211 59.176 0.035 RESID 28 (R): CB 29.503 29.503 29.824 -0.321 RESID 28 (R): H 8.090 8.090 7.500 0.590 RESID 29 (L): N 120.208 120.208 119.588 0.620 RESID 29 (L): HA 4.157 4.157 3.967 0.190 RESID 29 (L): C 179.176 179.176 178.526 0.650 RESID 29 (L): CA 57.446 57.446 57.574 -0.128 RESID 29 (L): CB 42.046 42.046 41.981 0.065 RESID 29 (L): H 8.057 8.057 7.694 0.363 RESID 30 (A): N 120.604 120.604 119.876 0.728 RESID 30 (A): HA 4.197 4.197 4.037 0.160 RESID 30 (A): C 178.350 178.350 179.140 -0.790 RESID 30 (A): CA 53.843 53.843 54.590 -0.747 RESID 30 (A): CB 17.833 17.833 18.484 -0.651 RESID 30 (A): H 8.242 8.242 7.852 0.390 RESID 31 (N): N 114.606 114.606 115.396 -0.790 RESID 31 (N): HA 4.758 4.758 4.651 0.107 RESID 31 (N): C 175.996 175.996 175.639 0.357 RESID 31 (N): CA 53.339 53.339 53.016 0.324 RESID 31 (N): CB 39.096 39.096 39.027 0.069 RESID 31 (N): H 7.798 7.798 7.662 0.136 RESID 32 (G): N 106.804 106.804 106.960 -0.156 RESID 32 (G): C 174.824 174.824 173.186 1.638 RESID 32 (G): CA 45.902 45.902 44.960 0.942 RESID 32 (G): H 8.021 8.021 7.677 0.344 RESID 33 (G): N 107.126 107.126 109.745 -2.619 RESID 33 (G): C 173.800 173.800 174.734 -0.934 RESID 33 (G): CA 45.412 45.412 45.500 -0.088 RESID 33 (G): H 8.156 8.156 8.514 -0.358 RESID 34 (N): N 116.972 116.972 122.877 -5.905 RESID 34 (N): HA 4.739 4.739 4.832 -0.093 RESID 34 (N): C 175.053 175.053 174.713 0.340 RESID 34 (N): CA 53.170 53.170 52.884 0.286 RESID 34 (N): CB 38.857 38.857 37.806 1.051 RESID 34 (N): H 7.777 7.777 8.480 -0.703 RESID 35 (G): N 106.758 106.758 107.798 -1.040 RESID 35 (G): C 173.201 173.201 174.035 -0.834 RESID 35 (G): CA 45.065 45.065 44.657 0.408 RESID 35 (G): H 7.875 7.875 7.805 0.070 RESID 36 (F): N 118.486 118.486 123.707 -5.221 RESID 36 (F): HA 4.580 4.580 4.543 0.037 RESID 36 (F): C 174.925 174.925 176.474 -1.549 RESID 36 (F): CA 57.975 57.975 58.426 -0.451 RESID 36 (F): CB 39.542 39.542 39.520 0.022 RESID 36 (F): H 7.537 7.537 8.667 -1.130 N HA C CA CB H RESID 3 (Y): 1.250 -0.087 1.213 -0.127 -1.583 0.062 RESID 4 (G): -4.337 ----- 0.004 0.190 ----- -1.241 RESID 5 (N): -1.613 0.145 1.086 1.228 0.076 -0.370 RESID 6 (G): 0.010 ----- 0.345 2.099 ----- -0.066 RESID 7 (V): 1.548 0.091 0.242 1.188 0.092 0.277 RESID 8 (H): -0.616 0.069 -1.219 -1.282 -1.639 -0.340 RESID 9 (L): 0.967 0.064 0.570 0.580 0.485 -0.071 RESID 10 (T): -1.638 0.207 -0.662 -1.873 1.079 0.659 RESID 11 (K): -0.679 0.045 -0.784 0.477 -0.118 0.476 RESID 12 (S): 0.822 0.007 0.781 0.959 -0.861 -0.211 RESID 13 (G): 1.333 ----- 1.426 1.812 ----- 0.796 RESID 14 (L): 1.460 0.108 0.988 -0.448 0.475 -0.192 RESID 15 (S): -1.673 0.167 -0.458 -0.147 1.101 -0.295 RESID 16 (V): -0.148 0.030 0.041 1.445 0.647 0.127 RESID 17 (N): 0.527 0.059 -0.622 -0.472 -0.076 -0.688 RESID 18 (W): -1.689 0.058 -0.037 -0.519 -0.428 0.642 RESID 19 (G): -0.579 ----- 0.855 -0.166 ----- 0.413 RESID 20 (E): -0.038 0.091 -1.182 -0.198 -1.535 0.625 RESID 21 (A): 0.790 -0.012 1.062 0.701 -0.794 0.337 RESID 22 (F): 0.715 -0.001 0.265 1.127 -0.409 1.109 RESID 23 (S): -2.341 0.136 0.871 0.202 0.146 0.058 RESID 24 (A): 3.566 0.076 0.490 1.028 -0.812 1.004 RESID 25 (G): 0.062 ----- 0.003 0.714 ----- 0.129 RESID 26 (V): -1.967 0.162 0.454 0.062 0.374 0.889 RESID 27 (H): -3.872 -0.016 -0.767 0.113 -2.425 0.133 RESID 28 (R): 0.195 0.202 -0.205 0.035 -0.321 0.590 RESID 29 (L): 0.620 0.190 0.650 -0.128 0.065 0.363 RESID 30 (A): 0.728 0.160 -0.790 -0.747 -0.651 0.390 RESID 31 (N): -0.790 0.107 0.357 0.324 0.069 0.136 RESID 32 (G): -0.156 ----- 1.638 0.942 ----- 0.344 RESID 33 (G): -2.619 ----- -0.934 -0.088 ----- -0.358 RESID 34 (N): -5.905 -0.093 0.340 0.286 1.051 -0.703 RESID 35 (G): -1.040 ----- -0.834 0.408 ----- 0.070 RESID 36 (F): -5.221 0.037 -1.549 -0.451 0.022 -1.130 DATA CS_STAT_INFO N RMS: 2.094 ppm Count: 35 Average Difference: 0.687 +/- 2.007 ppm DATA CS_STAT_INFO HA RMS: 0.135 ppm Count: 41 Average Difference: -0.054 +/- 0.125 ppm DATA CS_STAT_INFO C RMS: 0.824 ppm Count: 35 Average Difference: -0.129 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 35 Average Difference: -0.280 +/- 0.825 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 27 Average Difference: 0.177 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 35 Average Difference: -0.110 +/- 0.549 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 122.024 -0.647 RESID 2 (Y): HA 4.585 4.585 4.598 -0.013 RESID 2 (Y): C 174.972 174.972 175.337 -0.365 RESID 2 (Y): CA 58.119 58.119 57.965 0.154 RESID 2 (Y): CB 38.965 38.965 39.087 -0.122 RESID 2 (Y): H 8.202 8.202 7.894 0.308 RESID 3 (Y): N 122.159 122.159 125.552 -3.393 RESID 3 (Y): HA 4.522 4.522 4.720 -0.198 RESID 3 (Y): C 175.832 175.832 174.491 1.341 RESID 3 (Y): CA 58.105 58.105 58.571 -0.466 RESID 3 (Y): CB 38.683 38.683 39.639 -0.956 RESID 3 (Y): H 7.680 7.680 8.178 -0.498 RESID 4 (G): N 106.493 106.493 113.121 -6.628 RESID 4 (G): C 173.959 173.959 174.258 -0.299 RESID 4 (G): CA 45.733 45.733 44.693 1.040 RESID 4 (G): H 6.940 6.940 8.121 -1.181 RESID 5 (N): N 117.075 117.075 118.063 -0.988 RESID 5 (N): HA 4.724 4.724 4.569 0.155 RESID 5 (N): C 176.312 176.312 175.594 0.718 RESID 5 (N): CA 54.293 54.293 53.009 1.284 RESID 5 (N): CB 38.349 38.349 38.333 0.016 RESID 5 (N): H 7.973 7.973 8.786 -0.813 RESID 6 (G): N 107.279 107.279 107.376 -0.097 RESID 6 (G): C 175.528 175.528 175.625 -0.097 RESID 6 (G): CA 46.523 46.523 44.614 1.909 RESID 6 (G): H 8.279 8.279 8.377 -0.098 RESID 7 (V): N 121.566 121.566 121.630 -0.064 RESID 7 (V): HA 3.842 3.842 3.804 0.038 RESID 7 (V): C 177.059 177.059 176.741 0.318 RESID 7 (V): CA 65.594 65.594 65.143 0.451 RESID 7 (V): CB 32.023 32.023 31.314 0.709 RESID 7 (V): H 7.835 7.835 7.779 0.056 RESID 8 (H): N 117.806 117.806 120.001 -2.195 RESID 8 (H): HA 4.526 4.526 4.466 0.060 RESID 8 (H): C 176.479 176.479 177.462 -0.983 RESID 8 (H): CA 57.952 57.952 58.226 -0.274 RESID 8 (H): CB 28.351 28.351 29.669 -1.318 RESID 8 (H): H 8.093 8.093 8.383 -0.290 RESID 9 (L): N 120.856 120.856 118.308 2.548 RESID 9 (L): HA 4.234 4.234 4.148 0.086 RESID 9 (L): C 178.449 178.449 177.988 0.461 RESID 9 (L): CA 57.781 57.781 57.278 0.503 RESID 9 (L): CB 42.254 42.254 41.781 0.473 RESID 9 (L): H 8.255 8.255 8.282 -0.027 RESID 10 (T): N 113.948 113.948 115.785 -1.837 RESID 10 (T): HA 4.194 4.194 3.990 0.204 RESID 10 (T): C 175.671 175.671 176.342 -0.671 RESID 10 (T): CA 65.157 65.157 66.969 -1.812 RESID 10 (T): CB 69.850 69.850 68.796 1.054 RESID 10 (T): H 8.008 8.008 7.380 0.628 RESID 11 (K): N 120.215 120.215 120.389 -0.174 RESID 11 (K): HA 4.182 4.182 4.204 -0.022 RESID 11 (K): C 178.448 178.448 179.038 -0.590 RESID 11 (K): CA 59.104 59.104 58.398 0.706 RESID 11 (K): CB 32.165 32.165 31.999 0.166 RESID 11 (K): H 8.312 8.312 7.891 0.421 RESID 12 (S): N 114.597 114.597 113.587 1.010 RESID 12 (S): HA 4.318 4.318 4.317 0.001 RESID 12 (S): C 175.635 175.635 174.888 0.747 RESID 12 (S): CA 61.156 61.156 59.564 1.592 RESID 12 (S): CB 63.074 63.074 63.682 -0.608 RESID 12 (S): H 8.068 8.068 8.235 -0.167 RESID 13 (G): N 109.563 109.563 108.493 1.070 RESID 13 (G): C 175.776 175.776 174.267 1.509 RESID 13 (G): CA 46.571 46.571 44.707 1.864 RESID 13 (G): H 8.216 8.216 7.429 0.787 RESID 14 (L): N 121.346 121.346 119.490 1.856 RESID 14 (L): HA 4.312 4.312 4.186 0.126 RESID 14 (L): C 178.624 178.624 177.717 0.907 RESID 14 (L): CA 57.484 57.484 57.681 -0.196 RESID 14 (L): CB 42.061 42.061 41.469 0.592 RESID 14 (L): H 8.173 8.173 8.464 -0.291 RESID 15 (S): N 113.795 113.795 116.516 -2.721 RESID 15 (S): HA 4.385 4.385 4.276 0.109 RESID 15 (S): C 175.964 175.964 176.620 -0.656 RESID 15 (S): CA 61.201 61.201 61.166 0.035 RESID 15 (S): CB 63.397 63.397 62.665 0.732 RESID 15 (S): H 7.945 7.945 8.274 -0.329 RESID 16 (V): N 121.965 121.965 123.192 -1.227 RESID 16 (V): HA 3.992 3.992 3.901 0.091 RESID 16 (V): C 177.176 177.176 177.288 -0.112 RESID 16 (V): CA 65.419 65.419 63.934 1.485 RESID 16 (V): CB 32.014 32.014 31.776 0.238 RESID 16 (V): H 7.913 7.913 7.681 0.232 RESID 17 (N): N 118.754 118.754 119.835 -1.081 RESID 17 (N): HA 4.632 4.632 4.498 0.134 RESID 17 (N): C 176.930 176.930 177.069 -0.139 RESID 17 (N): CA 55.856 55.856 56.539 -0.683 RESID 17 (N): CB 38.635 38.635 38.412 0.223 RESID 17 (N): H 8.001 8.001 8.285 -0.284 RESID 18 (W): N 120.811 120.811 122.214 -1.403 RESID 18 (W): HA 4.475 4.475 4.509 -0.034 RESID 18 (W): C 177.778 177.778 178.462 -0.684 RESID 18 (W): CA 60.637 60.637 60.492 0.145 RESID 18 (W): CB 28.840 28.840 29.384 -0.544 RESID 18 (W): H 8.408 8.408 7.925 0.483 RESID 19 (G): N 105.598 105.598 105.920 -0.322 RESID 19 (G): C 177.037 177.037 176.302 0.735 RESID 19 (G): CA 47.213 47.213 47.272 -0.059 RESID 19 (G): H 8.395 8.395 8.114 0.281 RESID 20 (E): N 121.656 121.656 122.407 -0.751 RESID 20 (E): HA 4.153 4.153 4.063 0.090 RESID 20 (E): C 177.792 177.792 178.850 -1.058 RESID 20 (E): CA 59.098 59.098 58.963 0.135 RESID 20 (E): CB 27.926 27.926 29.417 -1.491 RESID 20 (E): H 8.345 8.345 8.021 0.324 RESID 21 (A): N 122.688 122.688 122.039 0.649 RESID 21 (A): HA 4.106 4.106 4.178 -0.072 RESID 21 (A): C 180.552 180.552 179.878 0.674 RESID 21 (A): CA 55.330 55.330 54.785 0.545 RESID 21 (A): CB 17.453 17.453 18.550 -1.097 RESID 21 (A): H 8.065 8.065 7.809 0.256 RESID 22 (F): N 119.865 119.865 118.790 1.075 RESID 22 (F): HA 4.166 4.166 4.162 0.004 RESID 22 (F): C 177.877 177.877 177.036 0.841 RESID 22 (F): CA 61.103 61.103 60.670 0.433 RESID 22 (F): CB 38.986 38.986 39.215 -0.229 RESID 22 (F): H 8.856 8.856 8.444 0.412 RESID 23 (S): N 113.333 113.333 114.888 -1.555 RESID 23 (S): HA 4.112 4.112 4.050 0.062 RESID 23 (S): C 177.301 177.301 176.356 0.945 RESID 23 (S): CA 61.555 61.555 61.870 -0.315 RESID 23 (S): CB 63.024 63.024 62.861 0.163 RESID 23 (S): H 8.238 8.238 8.279 -0.041 RESID 24 (A): N 125.834 125.834 123.809 2.025 RESID 24 (A): HA 4.157 4.157 4.096 0.061 RESID 24 (A): C 180.136 180.136 179.522 0.614 RESID 24 (A): CA 55.571 55.571 54.692 0.879 RESID 24 (A): CB 17.420 17.420 18.258 -0.838 RESID 24 (A): H 8.437 8.437 7.355 1.082 RESID 25 (G): N 106.183 106.183 107.032 -0.849 RESID 25 (G): C 175.966 175.966 176.270 -0.304 RESID 25 (G): CA 47.104 47.104 46.711 0.393 RESID 25 (G): H 8.038 8.038 7.606 0.432 RESID 26 (V): N 120.836 120.836 122.573 -1.737 RESID 26 (V): HA 3.648 3.648 3.555 0.093 RESID 26 (V): C 178.038 178.038 177.230 0.808 RESID 26 (V): CA 66.569 66.569 66.935 -0.366 RESID 26 (V): CB 31.556 31.556 31.018 0.538 RESID 26 (V): H 8.093 8.093 7.702 0.391 RESID 27 (H): N 115.116 115.116 119.165 -4.049 RESID 27 (H): HA 4.222 4.222 4.169 0.053 RESID 27 (H): C 176.446 176.446 177.239 -0.793 RESID 27 (H): CA 59.703 59.703 59.741 -0.038 RESID 27 (H): CB 27.495 27.495 30.161 -2.666 RESID 27 (H): H 8.005 8.005 7.860 0.145 RESID 28 (R): N 119.021 119.021 119.242 -0.221 RESID 28 (R): HA 4.145 4.145 3.874 0.271 RESID 28 (R): C 178.390 178.390 178.349 0.041 RESID 28 (R): CA 59.211 59.211 58.927 0.284 RESID 28 (R): CB 29.503 29.503 29.807 -0.304 RESID 28 (R): H 8.090 8.090 7.626 0.464 RESID 29 (L): N 120.208 120.208 118.990 1.218 RESID 29 (L): HA 4.157 4.157 3.940 0.217 RESID 29 (L): C 179.176 179.176 178.954 0.222 RESID 29 (L): CA 57.446 57.446 58.081 -0.635 RESID 29 (L): CB 42.046 42.046 41.813 0.233 RESID 29 (L): H 8.057 8.057 7.524 0.533 RESID 30 (A): N 120.604 120.604 120.867 -0.263 RESID 30 (A): HA 4.197 4.197 4.065 0.132 RESID 30 (A): C 178.350 178.350 179.189 -0.839 RESID 30 (A): CA 53.843 53.843 54.499 -0.656 RESID 30 (A): CB 17.833 17.833 18.882 -1.049 RESID 30 (A): H 8.242 8.242 7.647 0.595 RESID 31 (N): N 114.606 114.606 117.847 -3.241 RESID 31 (N): HA 4.758 4.758 4.601 0.157 RESID 31 (N): C 175.996 175.996 174.278 1.718 RESID 31 (N): CA 53.339 53.339 53.621 -0.282 RESID 31 (N): CB 39.096 39.096 37.463 1.633 RESID 31 (N): H 7.798 7.798 7.982 -0.184 RESID 32 (G): N 106.804 106.804 108.340 -1.536 RESID 32 (G): C 174.824 174.824 173.488 1.336 RESID 32 (G): CA 45.902 45.902 45.462 0.440 RESID 32 (G): H 8.021 8.021 7.933 0.088 RESID 33 (G): N 107.126 107.126 111.957 -4.831 RESID 33 (G): C 173.800 173.800 174.124 -0.324 RESID 33 (G): CA 45.412 45.412 44.770 0.642 RESID 33 (G): H 8.156 8.156 8.574 -0.418 RESID 34 (N): N 116.972 116.972 120.809 -3.837 RESID 34 (N): HA 4.739 4.739 4.849 -0.110 RESID 34 (N): C 175.053 175.053 175.275 -0.222 RESID 34 (N): CA 53.170 53.170 52.964 0.206 RESID 34 (N): CB 38.857 38.857 39.889 -1.032 RESID 34 (N): H 7.777 7.777 7.719 0.058 RESID 35 (G): N 106.758 106.758 109.082 -2.324 RESID 35 (G): C 173.201 173.201 173.860 -0.659 RESID 35 (G): CA 45.065 45.065 45.020 0.045 RESID 35 (G): H 7.875 7.875 8.720 -0.845 RESID 36 (F): N 118.486 118.486 120.942 -2.456 RESID 36 (F): HA 4.580 4.580 4.728 -0.148 RESID 36 (F): C 174.925 174.925 175.622 -0.697 RESID 36 (F): CA 57.975 57.975 56.874 1.101 RESID 36 (F): CB 39.542 39.542 38.980 0.562 RESID 36 (F): H 7.537 7.537 7.740 -0.203 N HA C CA CB H RESID 3 (Y): -3.393 -0.198 1.341 -0.466 -0.956 -0.498 RESID 4 (G): -6.628 ----- -0.299 1.040 ----- -1.181 RESID 5 (N): -0.988 0.155 0.718 1.284 0.016 -0.813 RESID 6 (G): -0.097 ----- -0.097 1.909 ----- -0.098 RESID 7 (V): -0.064 0.038 0.318 0.451 0.709 0.056 RESID 8 (H): -2.195 0.060 -0.983 -0.274 -1.318 -0.290 RESID 9 (L): 2.548 0.086 0.461 0.503 0.473 -0.027 RESID 10 (T): -1.837 0.204 -0.671 -1.812 1.054 0.628 RESID 11 (K): -0.174 -0.022 -0.590 0.706 0.166 0.421 RESID 12 (S): 1.010 0.001 0.747 1.592 -0.608 -0.167 RESID 13 (G): 1.070 ----- 1.509 1.864 ----- 0.787 RESID 14 (L): 1.856 0.126 0.907 -0.196 0.592 -0.291 RESID 15 (S): -2.721 0.109 -0.656 0.035 0.732 -0.329 RESID 16 (V): -1.227 0.091 -0.112 1.485 0.238 0.232 RESID 17 (N): -1.081 0.134 -0.139 -0.683 0.223 -0.284 RESID 18 (W): -1.403 -0.034 -0.684 0.145 -0.544 0.483 RESID 19 (G): -0.322 ----- 0.735 -0.059 ----- 0.281 RESID 20 (E): -0.751 0.090 -1.058 0.135 -1.491 0.324 RESID 21 (A): 0.649 -0.072 0.674 0.545 -1.097 0.256 RESID 22 (F): 1.075 0.004 0.841 0.433 -0.229 0.412 RESID 23 (S): -1.555 0.062 0.945 -0.315 0.163 -0.041 RESID 24 (A): 2.025 0.061 0.614 0.879 -0.838 1.082 RESID 25 (G): -0.849 ----- -0.304 0.393 ----- 0.432 RESID 26 (V): -1.737 0.093 0.808 -0.366 0.538 0.391 RESID 27 (H): -4.049 0.053 -0.793 -0.038 -2.666 0.145 RESID 28 (R): -0.221 0.271 0.041 0.284 -0.304 0.464 RESID 29 (L): 1.218 0.217 0.222 -0.635 0.233 0.533 RESID 30 (A): -0.263 0.132 -0.839 -0.656 -1.049 0.595 RESID 31 (N): -3.241 0.157 1.718 -0.282 1.633 -0.184 RESID 32 (G): -1.536 ----- 1.336 0.440 ----- 0.088 RESID 33 (G): -4.831 ----- -0.324 0.642 ----- -0.418 RESID 34 (N): -3.837 -0.110 -0.222 0.206 -1.032 0.058 RESID 35 (G): -2.324 ----- -0.659 0.045 ----- -0.845 RESID 36 (F): -2.456 -0.148 -0.697 1.101 0.562 -0.203 DATA CS_STAT_INFO N RMS: 2.281 ppm Count: 35 Average Difference: 1.114 +/- 2.020 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 41 Average Difference: -0.043 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.779 ppm Count: 35 Average Difference: -0.127 +/- 0.780 ppm DATA CS_STAT_INFO CA RMS: 0.831 ppm Count: 35 Average Difference: -0.300 +/- 0.787 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 27 Average Difference: 0.182 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 35 Average Difference: -0.066 +/- 0.482 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 122.134 -0.757 RESID 2 (Y): HA 4.585 4.585 4.493 0.092 RESID 2 (Y): C 174.972 174.972 174.907 0.065 RESID 2 (Y): CA 58.119 58.119 58.045 0.074 RESID 2 (Y): CB 38.965 38.965 37.681 1.284 RESID 2 (Y): H 8.202 8.202 8.300 -0.098 RESID 3 (Y): N 122.159 122.159 122.326 -0.167 RESID 3 (Y): HA 4.522 4.522 4.681 -0.159 RESID 3 (Y): C 175.832 175.832 175.401 0.431 RESID 3 (Y): CA 58.105 58.105 58.456 -0.351 RESID 3 (Y): CB 38.683 38.683 40.155 -1.472 RESID 3 (Y): H 7.680 7.680 8.061 -0.381 RESID 4 (G): N 106.493 106.493 112.249 -5.756 RESID 4 (G): C 173.959 173.959 173.292 0.667 RESID 4 (G): CA 45.733 45.733 45.178 0.555 RESID 4 (G): H 6.940 6.940 8.295 -1.355 RESID 5 (N): N 117.075 117.075 120.766 -3.691 RESID 5 (N): HA 4.724 4.724 4.801 -0.077 RESID 5 (N): C 176.312 176.312 175.742 0.570 RESID 5 (N): CA 54.293 54.293 53.107 1.186 RESID 5 (N): CB 38.349 38.349 40.378 -2.029 RESID 5 (N): H 7.973 7.973 8.497 -0.524 RESID 6 (G): N 107.279 107.279 109.496 -2.217 RESID 6 (G): C 175.528 175.528 175.738 -0.210 RESID 6 (G): CA 46.523 46.523 45.544 0.979 RESID 6 (G): H 8.279 8.279 8.402 -0.123 RESID 7 (V): N 121.566 121.566 122.332 -0.766 RESID 7 (V): HA 3.842 3.842 3.879 -0.037 RESID 7 (V): C 177.059 177.059 176.654 0.405 RESID 7 (V): CA 65.594 65.594 64.768 0.826 RESID 7 (V): CB 32.023 32.023 31.807 0.216 RESID 7 (V): H 7.835 7.835 8.065 -0.230 RESID 8 (H): N 117.806 117.806 117.649 0.157 RESID 8 (H): HA 4.526 4.526 4.443 0.083 RESID 8 (H): C 176.479 176.479 177.821 -1.342 RESID 8 (H): CA 57.952 57.952 59.293 -1.341 RESID 8 (H): CB 28.351 28.351 29.756 -1.405 RESID 8 (H): H 8.093 8.093 8.448 -0.355 RESID 9 (L): N 120.856 120.856 119.782 1.074 RESID 9 (L): HA 4.234 4.234 4.258 -0.024 RESID 9 (L): C 178.449 178.449 178.335 0.114 RESID 9 (L): CA 57.781 57.781 57.481 0.299 RESID 9 (L): CB 42.254 42.254 41.936 0.318 RESID 9 (L): H 8.255 8.255 7.735 0.520 RESID 10 (T): N 113.948 113.948 116.461 -2.513 RESID 10 (T): HA 4.194 4.194 3.969 0.225 RESID 10 (T): C 175.671 175.671 176.600 -0.929 RESID 10 (T): CA 65.157 65.157 67.325 -2.168 RESID 10 (T): CB 69.850 69.850 68.624 1.226 RESID 10 (T): H 8.008 8.008 7.528 0.480 RESID 11 (K): N 120.215 120.215 120.489 -0.274 RESID 11 (K): HA 4.182 4.182 4.023 0.159 RESID 11 (K): C 178.448 178.448 178.627 -0.179 RESID 11 (K): CA 59.104 59.104 58.689 0.415 RESID 11 (K): CB 32.165 32.165 32.252 -0.087 RESID 11 (K): H 8.312 8.312 7.563 0.749 RESID 12 (S): N 114.597 114.597 114.339 0.258 RESID 12 (S): HA 4.318 4.318 4.216 0.102 RESID 12 (S): C 175.635 175.635 175.271 0.364 RESID 12 (S): CA 61.156 61.156 60.203 0.953 RESID 12 (S): CB 63.074 63.074 64.338 -1.264 RESID 12 (S): H 8.068 8.068 7.791 0.277 RESID 13 (G): N 109.563 109.563 107.907 1.656 RESID 13 (G): C 175.776 175.776 173.768 2.008 RESID 13 (G): CA 46.571 46.571 45.320 1.251 RESID 13 (G): H 8.216 8.216 7.788 0.428 RESID 14 (L): N 121.346 121.346 121.330 0.016 RESID 14 (L): HA 4.312 4.312 4.197 0.115 RESID 14 (L): C 178.624 178.624 177.810 0.814 RESID 14 (L): CA 57.484 57.484 58.064 -0.580 RESID 14 (L): CB 42.061 42.061 41.721 0.341 RESID 14 (L): H 8.173 8.173 7.780 0.393 RESID 15 (S): N 113.795 113.795 115.292 -1.497 RESID 15 (S): HA 4.385 4.385 4.248 0.137 RESID 15 (S): C 175.964 175.964 176.320 -0.356 RESID 15 (S): CA 61.201 61.201 61.306 -0.105 RESID 15 (S): CB 63.397 63.397 62.455 0.942 RESID 15 (S): H 7.945 7.945 8.409 -0.464 RESID 16 (V): N 121.965 121.965 120.972 0.993 RESID 16 (V): HA 3.992 3.992 3.936 0.056 RESID 16 (V): C 177.176 177.176 177.344 -0.168 RESID 16 (V): CA 65.419 65.419 64.177 1.242 RESID 16 (V): CB 32.014 32.014 31.415 0.600 RESID 16 (V): H 7.913 7.913 8.023 -0.110 RESID 17 (N): N 118.754 118.754 118.521 0.233 RESID 17 (N): HA 4.632 4.632 4.574 0.058 RESID 17 (N): C 176.930 176.930 177.202 -0.272 RESID 17 (N): CA 55.856 55.856 56.628 -0.772 RESID 17 (N): CB 38.635 38.635 38.543 0.092 RESID 17 (N): H 8.001 8.001 8.702 -0.701 RESID 18 (W): N 120.811 120.811 122.439 -1.628 RESID 18 (W): HA 4.475 4.475 4.344 0.131 RESID 18 (W): C 177.778 177.778 178.030 -0.252 RESID 18 (W): CA 60.637 60.637 61.193 -0.556 RESID 18 (W): CB 28.840 28.840 29.436 -0.596 RESID 18 (W): H 8.408 8.408 7.746 0.662 RESID 19 (G): N 105.598 105.598 105.764 -0.166 RESID 19 (G): C 177.037 177.037 176.166 0.871 RESID 19 (G): CA 47.213 47.213 47.465 -0.252 RESID 19 (G): H 8.395 8.395 8.090 0.305 RESID 20 (E): N 121.656 121.656 121.869 -0.213 RESID 20 (E): HA 4.153 4.153 4.077 0.076 RESID 20 (E): C 177.792 177.792 178.954 -1.162 RESID 20 (E): CA 59.098 59.098 58.947 0.151 RESID 20 (E): CB 27.926 27.926 29.334 -1.408 RESID 20 (E): H 8.345 8.345 7.704 0.641 RESID 21 (A): N 122.688 122.688 122.211 0.477 RESID 21 (A): HA 4.106 4.106 4.105 0.001 RESID 21 (A): C 180.552 180.552 179.523 1.029 RESID 21 (A): CA 55.330 55.330 54.761 0.569 RESID 21 (A): CB 17.453 17.453 18.163 -0.710 RESID 21 (A): H 8.065 8.065 8.001 0.064 RESID 22 (F): N 119.865 119.865 119.516 0.349 RESID 22 (F): HA 4.166 4.166 4.069 0.097 RESID 22 (F): C 177.877 177.877 177.218 0.659 RESID 22 (F): CA 61.103 61.103 60.700 0.403 RESID 22 (F): CB 38.986 38.986 39.218 -0.232 RESID 22 (F): H 8.856 8.856 8.195 0.661 RESID 23 (S): N 113.333 113.333 114.985 -1.652 RESID 23 (S): HA 4.112 4.112 3.956 0.156 RESID 23 (S): C 177.301 177.301 176.493 0.808 RESID 23 (S): CA 61.555 61.555 61.863 -0.308 RESID 23 (S): CB 63.024 63.024 62.679 0.345 RESID 23 (S): H 8.238 8.238 8.045 0.193 RESID 24 (A): N 125.834 125.834 124.919 0.915 RESID 24 (A): HA 4.157 4.157 3.916 0.241 RESID 24 (A): C 180.136 180.136 179.491 0.645 RESID 24 (A): CA 55.571 55.571 54.892 0.678 RESID 24 (A): CB 17.420 17.420 18.067 -0.647 RESID 24 (A): H 8.437 8.437 7.333 1.104 RESID 25 (G): N 106.183 106.183 105.676 0.507 RESID 25 (G): C 175.966 175.966 176.276 -0.310 RESID 25 (G): CA 47.104 47.104 46.512 0.592 RESID 25 (G): H 8.038 8.038 7.480 0.558 RESID 26 (V): N 120.836 120.836 122.481 -1.645 RESID 26 (V): HA 3.648 3.648 3.419 0.229 RESID 26 (V): C 178.038 178.038 177.373 0.665 RESID 26 (V): CA 66.569 66.569 66.482 0.087 RESID 26 (V): CB 31.556 31.556 31.045 0.511 RESID 26 (V): H 8.093 8.093 7.592 0.501 RESID 27 (H): N 115.116 115.116 118.784 -3.668 RESID 27 (H): HA 4.222 4.222 4.265 -0.043 RESID 27 (H): C 176.446 176.446 177.379 -0.933 RESID 27 (H): CA 59.703 59.703 59.494 0.209 RESID 27 (H): CB 27.495 27.495 29.855 -2.360 RESID 27 (H): H 8.005 8.005 7.906 0.099 RESID 28 (R): N 119.021 119.021 119.079 -0.058 RESID 28 (R): HA 4.145 4.145 3.984 0.161 RESID 28 (R): C 178.390 178.390 178.941 -0.551 RESID 28 (R): CA 59.211 59.211 58.267 0.943 RESID 28 (R): CB 29.503 29.503 29.743 -0.240 RESID 28 (R): H 8.090 8.090 7.616 0.474 RESID 29 (L): N 120.208 120.208 119.663 0.545 RESID 29 (L): HA 4.157 4.157 3.963 0.194 RESID 29 (L): C 179.176 179.176 177.853 1.323 RESID 29 (L): CA 57.446 57.446 58.015 -0.569 RESID 29 (L): CB 42.046 42.046 41.719 0.327 RESID 29 (L): H 8.057 8.057 7.607 0.450 RESID 30 (A): N 120.604 120.604 118.790 1.814 RESID 30 (A): HA 4.197 4.197 3.726 0.471 RESID 30 (A): C 178.350 178.350 177.276 1.074 RESID 30 (A): CA 53.843 53.843 53.898 -0.055 RESID 30 (A): CB 17.833 17.833 18.509 -0.676 RESID 30 (A): H 8.242 8.242 7.592 0.650 RESID 31 (N): N 114.606 114.606 117.339 -2.733 RESID 31 (N): HA 4.758 4.758 4.466 0.292 RESID 31 (N): C 175.996 175.996 175.572 0.424 RESID 31 (N): CA 53.339 53.339 53.166 0.173 RESID 31 (N): CB 39.096 39.096 36.694 2.402 RESID 31 (N): H 7.798 7.798 7.336 0.462 RESID 32 (G): N 106.804 106.804 112.044 -5.240 RESID 32 (G): C 174.824 174.824 174.906 -0.082 RESID 32 (G): CA 45.902 45.902 45.021 0.881 RESID 32 (G): H 8.021 8.021 7.852 0.169 RESID 33 (G): N 107.126 107.126 110.061 -2.935 RESID 33 (G): C 173.800 173.800 174.933 -1.133 RESID 33 (G): CA 45.412 45.412 44.690 0.722 RESID 33 (G): H 8.156 8.156 7.832 0.324 RESID 34 (N): N 116.972 116.972 117.095 -0.123 RESID 34 (N): HA 4.739 4.739 4.122 0.617 RESID 34 (N): C 175.053 175.053 174.091 0.962 RESID 34 (N): CA 53.170 53.170 53.699 -0.529 RESID 34 (N): CB 38.857 38.857 37.530 1.327 RESID 34 (N): H 7.777 7.777 7.615 0.162 RESID 35 (G): N 106.758 106.758 106.819 -0.061 RESID 35 (G): C 173.201 173.201 172.844 0.357 RESID 35 (G): CA 45.065 45.065 43.678 1.387 RESID 35 (G): H 7.875 7.875 7.683 0.192 RESID 36 (F): N 118.486 118.486 123.031 -4.545 RESID 36 (F): HA 4.580 4.580 4.383 0.197 RESID 36 (F): C 174.925 174.925 175.368 -0.443 RESID 36 (F): CA 57.975 57.975 56.740 1.235 RESID 36 (F): CB 39.542 39.542 37.857 1.685 RESID 36 (F): H 7.537 7.537 7.622 -0.085 N HA C CA CB H RESID 3 (Y): -0.167 -0.159 0.431 -0.351 -1.472 -0.381 RESID 4 (G): -5.756 ----- 0.667 0.555 ----- -1.355 RESID 5 (N): -3.691 -0.077 0.570 1.186 -2.029 -0.524 RESID 6 (G): -2.217 ----- -0.210 0.979 ----- -0.123 RESID 7 (V): -0.766 -0.037 0.405 0.826 0.216 -0.230 RESID 8 (H): 0.157 0.083 -1.342 -1.341 -1.405 -0.355 RESID 9 (L): 1.074 -0.024 0.114 0.299 0.318 0.520 RESID 10 (T): -2.513 0.225 -0.929 -2.168 1.226 0.480 RESID 11 (K): -0.274 0.159 -0.179 0.415 -0.087 0.749 RESID 12 (S): 0.258 0.102 0.364 0.953 -1.264 0.277 RESID 13 (G): 1.656 ----- 2.008 1.251 ----- 0.428 RESID 14 (L): 0.016 0.115 0.814 -0.580 0.341 0.393 RESID 15 (S): -1.497 0.137 -0.356 -0.105 0.942 -0.464 RESID 16 (V): 0.993 0.056 -0.168 1.242 0.600 -0.110 RESID 17 (N): 0.233 0.058 -0.272 -0.772 0.092 -0.701 RESID 18 (W): -1.628 0.131 -0.252 -0.556 -0.596 0.662 RESID 19 (G): -0.166 ----- 0.871 -0.252 ----- 0.305 RESID 20 (E): -0.213 0.076 -1.162 0.151 -1.408 0.641 RESID 21 (A): 0.477 0.001 1.029 0.569 -0.710 0.064 RESID 22 (F): 0.349 0.097 0.659 0.403 -0.232 0.661 RESID 23 (S): -1.652 0.156 0.808 -0.308 0.345 0.193 RESID 24 (A): 0.915 0.241 0.645 0.678 -0.647 1.104 RESID 25 (G): 0.507 ----- -0.310 0.592 ----- 0.558 RESID 26 (V): -1.645 0.229 0.665 0.087 0.511 0.501 RESID 27 (H): -3.668 -0.043 -0.933 0.209 -2.360 0.099 RESID 28 (R): -0.058 0.161 -0.551 0.943 -0.240 0.474 RESID 29 (L): 0.545 0.194 1.323 -0.569 0.327 0.450 RESID 30 (A): 1.814 0.471 1.074 -0.055 -0.676 0.650 RESID 31 (N): -2.733 0.292 0.424 0.173 2.402 0.462 RESID 32 (G): -5.240 ----- -0.082 0.881 ----- 0.169 RESID 33 (G): -2.935 ----- -1.133 0.722 ----- 0.324 RESID 34 (N): -0.123 0.617 0.962 -0.529 1.327 0.162 RESID 35 (G): -0.061 ----- 0.357 1.387 ----- 0.192 RESID 36 (F): -4.545 0.197 -0.443 1.235 1.685 -0.085 DATA CS_STAT_INFO N RMS: 2.121 ppm Count: 35 Average Difference: 0.952 +/- 1.923 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 41 Average Difference: -0.122 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 0.775 ppm Count: 35 Average Difference: -0.170 +/- 0.767 ppm DATA CS_STAT_INFO CA RMS: 0.816 ppm Count: 35 Average Difference: -0.235 +/- 0.793 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 27 Average Difference: 0.056 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 35 Average Difference: -0.174 +/- 0.487 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.377 121.377 121.334 0.043 RESID 2 (Y): HA 4.585 4.585 4.633 -0.048 RESID 2 (Y): C 174.972 174.972 174.394 0.578 RESID 2 (Y): CA 58.119 58.119 57.068 1.051 RESID 2 (Y): CB 38.965 38.965 38.951 0.014 RESID 2 (Y): H 8.202 8.202 8.217 -0.015 RESID 3 (Y): N 122.159 122.159 117.257 4.902 RESID 3 (Y): HA 4.522 4.522 4.608 -0.086 RESID 3 (Y): C 175.832 175.832 174.800 1.032 RESID 3 (Y): CA 58.105 58.105 57.542 0.562 RESID 3 (Y): CB 38.683 38.683 39.577 -0.894 RESID 3 (Y): H 7.680 7.680 8.024 -0.344 RESID 4 (G): N 106.493 106.493 111.029 -4.536 RESID 4 (G): C 173.959 173.959 174.465 -0.506 RESID 4 (G): CA 45.733 45.733 44.575 1.158 RESID 4 (G): H 6.940 6.940 8.689 -1.749 RESID 5 (N): N 117.075 117.075 119.881 -2.806 RESID 5 (N): HA 4.724 4.724 4.720 0.004 RESID 5 (N): C 176.312 176.312 174.782 1.530 RESID 5 (N): CA 54.293 54.293 53.663 0.631 RESID 5 (N): CB 38.349 38.349 38.056 0.293 RESID 5 (N): H 7.973 7.973 8.126 -0.153 RESID 6 (G): N 107.279 107.279 113.593 -6.314 RESID 6 (G): C 175.528 175.528 174.703 0.825 RESID 6 (G): CA 46.523 46.523 45.398 1.125 RESID 6 (G): H 8.279 8.279 8.058 0.221 RESID 7 (V): N 121.566 121.566 121.134 0.432 RESID 7 (V): HA 3.842 3.842 3.941 -0.099 RESID 7 (V): C 177.059 177.059 176.269 0.790 RESID 7 (V): CA 65.594 65.594 64.463 1.131 RESID 7 (V): CB 32.023 32.023 31.935 0.088 RESID 7 (V): H 7.835 7.835 8.306 -0.471 RESID 8 (H): N 117.806 117.806 119.139 -1.333 RESID 8 (H): HA 4.526 4.526 4.472 0.054 RESID 8 (H): C 176.479 176.479 177.814 -1.335 RESID 8 (H): CA 57.952 57.952 58.825 -0.874 RESID 8 (H): CB 28.351 28.351 29.326 -0.976 RESID 8 (H): H 8.093 8.093 8.223 -0.130 RESID 9 (L): N 120.856 120.856 119.508 1.348 RESID 9 (L): HA 4.234 4.234 4.125 0.109 RESID 9 (L): C 178.449 178.449 177.685 0.764 RESID 9 (L): CA 57.781 57.781 57.317 0.464 RESID 9 (L): CB 42.254 42.254 41.734 0.520 RESID 9 (L): H 8.255 8.255 8.265 -0.010 RESID 10 (T): N 113.948 113.948 115.545 -1.597 RESID 10 (T): HA 4.194 4.194 3.972 0.222 RESID 10 (T): C 175.671 175.671 176.338 -0.667 RESID 10 (T): CA 65.157 65.157 66.912 -1.755 RESID 10 (T): CB 69.850 69.850 68.725 1.125 RESID 10 (T): H 8.008 8.008 7.341 0.667 RESID 11 (K): N 120.215 120.215 120.419 -0.204 RESID 11 (K): HA 4.182 4.182 4.163 0.019 RESID 11 (K): C 178.448 178.448 179.088 -0.640 RESID 11 (K): CA 59.104 59.104 58.714 0.390 RESID 11 (K): CB 32.165 32.165 32.288 -0.123 RESID 11 (K): H 8.312 8.312 7.845 0.467 RESID 12 (S): N 114.597 114.597 113.556 1.041 RESID 12 (S): HA 4.318 4.318 4.322 -0.004 RESID 12 (S): C 175.635 175.635 174.797 0.838 RESID 12 (S): CA 61.156 61.156 59.844 1.312 RESID 12 (S): CB 63.074 63.074 63.962 -0.888 RESID 12 (S): H 8.068 8.068 8.181 -0.113 RESID 13 (G): N 109.563 109.563 108.545 1.018 RESID 13 (G): C 175.776 175.776 174.689 1.087 RESID 13 (G): CA 46.571 46.571 44.777 1.794 RESID 13 (G): H 8.216 8.216 7.424 0.792 RESID 14 (L): N 121.346 121.346 120.191 1.155 RESID 14 (L): HA 4.312 4.312 4.263 0.049 RESID 14 (L): C 178.624 178.624 178.107 0.517 RESID 14 (L): CA 57.484 57.484 57.458 0.026 RESID 14 (L): CB 42.061 42.061 41.715 0.346 RESID 14 (L): H 8.173 8.173 8.405 -0.232 RESID 15 (S): N 113.795 113.795 116.507 -2.712 RESID 15 (S): HA 4.385 4.385 4.386 -0.001 RESID 15 (S): C 175.964 175.964 176.213 -0.249 RESID 15 (S): CA 61.201 61.201 62.297 -1.096 RESID 15 (S): CB 63.397 63.397 62.591 0.806 RESID 15 (S): H 7.945 7.945 8.118 -0.173 RESID 16 (V): N 121.965 121.965 120.728 1.237 RESID 16 (V): HA 3.992 3.992 3.794 0.198 RESID 16 (V): C 177.176 177.176 176.493 0.683 RESID 16 (V): CA 65.419 65.419 64.910 0.509 RESID 16 (V): CB 32.014 32.014 31.993 0.021 RESID 16 (V): H 7.913 7.913 8.041 -0.128 RESID 17 (N): N 118.754 118.754 119.570 -0.816 RESID 17 (N): HA 4.632 4.632 4.515 0.117 RESID 17 (N): C 176.930 176.930 176.926 0.004 RESID 17 (N): CA 55.856 55.856 56.464 -0.608 RESID 17 (N): CB 38.635 38.635 38.056 0.579 RESID 17 (N): H 8.001 8.001 7.840 0.161 RESID 18 (W): N 120.811 120.811 119.769 1.042 RESID 18 (W): HA 4.475 4.475 4.360 0.115 RESID 18 (W): C 177.778 177.778 178.643 -0.865 RESID 18 (W): CA 60.637 60.637 61.406 -0.769 RESID 18 (W): CB 28.840 28.840 29.050 -0.210 RESID 18 (W): H 8.408 8.408 7.571 0.837 RESID 19 (G): N 105.598 105.598 105.671 -0.073 RESID 19 (G): C 177.037 177.037 176.445 0.592 RESID 19 (G): CA 47.213 47.213 47.290 -0.077 RESID 19 (G): H 8.395 8.395 8.046 0.349 RESID 20 (E): N 121.656 121.656 122.074 -0.418 RESID 20 (E): HA 4.153 4.153 4.110 0.043 RESID 20 (E): C 177.792 177.792 179.052 -1.260 RESID 20 (E): CA 59.098 59.098 59.025 0.073 RESID 20 (E): CB 27.926 27.926 29.401 -1.475 RESID 20 (E): H 8.345 8.345 7.674 0.671 RESID 21 (A): N 122.688 122.688 122.206 0.482 RESID 21 (A): HA 4.106 4.106 4.064 0.042 RESID 21 (A): C 180.552 180.552 179.837 0.715 RESID 21 (A): CA 55.330 55.330 54.851 0.479 RESID 21 (A): CB 17.453 17.453 18.258 -0.805 RESID 21 (A): H 8.065 8.065 8.224 -0.159 RESID 22 (F): N 119.865 119.865 118.915 0.950 RESID 22 (F): HA 4.166 4.166 4.148 0.018 RESID 22 (F): C 177.877 177.877 177.242 0.635 RESID 22 (F): CA 61.103 61.103 61.194 -0.091 RESID 22 (F): CB 38.986 38.986 39.465 -0.479 RESID 22 (F): H 8.856 8.856 8.679 0.177 RESID 23 (S): N 113.333 113.333 115.155 -1.822 RESID 23 (S): HA 4.112 4.112 4.079 0.033 RESID 23 (S): C 177.301 177.301 176.626 0.675 RESID 23 (S): CA 61.555 61.555 61.147 0.408 RESID 23 (S): CB 63.024 63.024 63.088 -0.064 RESID 23 (S): H 8.238 8.238 8.107 0.131 RESID 24 (A): N 125.834 125.834 122.221 3.613 RESID 24 (A): HA 4.157 4.157 4.158 -0.001 RESID 24 (A): C 180.136 180.136 179.579 0.557 RESID 24 (A): CA 55.571 55.571 54.552 1.019 RESID 24 (A): CB 17.420 17.420 18.250 -0.830 RESID 24 (A): H 8.437 8.437 7.573 0.864 RESID 25 (G): N 106.183 106.183 106.364 -0.181 RESID 25 (G): C 175.966 175.966 176.016 -0.050 RESID 25 (G): CA 47.104 47.104 46.435 0.669 RESID 25 (G): H 8.038 8.038 7.483 0.555 RESID 26 (V): N 120.836 120.836 122.797 -1.961 RESID 26 (V): HA 3.648 3.648 3.483 0.165 RESID 26 (V): C 178.038 178.038 177.361 0.677 RESID 26 (V): CA 66.569 66.569 66.592 -0.023 RESID 26 (V): CB 31.556 31.556 30.996 0.560 RESID 26 (V): H 8.093 8.093 7.307 0.786 RESID 27 (H): N 115.116 115.116 119.404 -4.288 RESID 27 (H): HA 4.222 4.222 4.306 -0.084 RESID 27 (H): C 176.446 176.446 177.516 -1.070 RESID 27 (H): CA 59.703 59.703 60.306 -0.603 RESID 27 (H): CB 27.495 27.495 29.987 -2.492 RESID 27 (H): H 8.005 8.005 7.698 0.307 RESID 28 (R): N 119.021 119.021 119.695 -0.674 RESID 28 (R): HA 4.145 4.145 4.159 -0.014 RESID 28 (R): C 178.390 178.390 178.665 -0.275 RESID 28 (R): CA 59.211 59.211 58.542 0.669 RESID 28 (R): CB 29.503 29.503 29.611 -0.108 RESID 28 (R): H 8.090 8.090 7.600 0.490 RESID 29 (L): N 120.208 120.208 119.128 1.080 RESID 29 (L): HA 4.157 4.157 4.117 0.040 RESID 29 (L): C 179.176 179.176 178.633 0.543 RESID 29 (L): CA 57.446 57.446 57.722 -0.276 RESID 29 (L): CB 42.046 42.046 42.077 -0.031 RESID 29 (L): H 8.057 8.057 7.811 0.246 RESID 30 (A): N 120.604 120.604 119.594 1.010 RESID 30 (A): HA 4.197 4.197 4.101 0.096 RESID 30 (A): C 178.350 178.350 179.010 -0.660 RESID 30 (A): CA 53.843 53.843 54.809 -0.966 RESID 30 (A): CB 17.833 17.833 18.237 -0.404 RESID 30 (A): H 8.242 8.242 7.870 0.372 RESID 31 (N): N 114.606 114.606 117.940 -3.334 RESID 31 (N): HA 4.758 4.758 4.662 0.096 RESID 31 (N): C 175.996 175.996 176.444 -0.448 RESID 31 (N): CA 53.339 53.339 54.792 -1.453 RESID 31 (N): CB 39.096 39.096 39.897 -0.801 RESID 31 (N): H 7.798 7.798 7.849 -0.051 RESID 32 (G): N 106.804 106.804 108.315 -1.511 RESID 32 (G): C 174.824 174.824 174.029 0.795 RESID 32 (G): CA 45.902 45.902 44.105 1.797 RESID 32 (G): H 8.021 8.021 8.286 -0.265 RESID 33 (G): N 107.126 107.126 112.469 -5.343 RESID 33 (G): C 173.800 173.800 174.109 -0.309 RESID 33 (G): CA 45.412 45.412 45.288 0.124 RESID 33 (G): H 8.156 8.156 8.122 0.034 RESID 34 (N): N 116.972 116.972 119.085 -2.113 RESID 34 (N): HA 4.739 4.739 4.844 -0.105 RESID 34 (N): C 175.053 175.053 175.130 -0.077 RESID 34 (N): CA 53.170 53.170 52.755 0.414 RESID 34 (N): CB 38.857 38.857 39.495 -0.638 RESID 34 (N): H 7.777 7.777 7.688 0.089 RESID 35 (G): N 106.758 106.758 115.723 -8.965 RESID 35 (G): C 173.201 173.201 175.237 -2.036 RESID 35 (G): CA 45.065 45.065 46.847 -1.782 RESID 35 (G): H 7.875 7.875 8.727 -0.852 RESID 36 (F): N 118.486 118.486 121.337 -2.851 RESID 36 (F): HA 4.580 4.580 4.878 -0.298 RESID 36 (F): C 174.925 174.925 175.909 -0.984 RESID 36 (F): CA 57.975 57.975 57.336 0.639 RESID 36 (F): CB 39.542 39.542 39.245 0.297 RESID 36 (F): H 7.537 7.537 7.312 0.225 N HA C CA CB H RESID 3 (Y): 4.902 -0.086 1.032 0.562 -0.894 -0.344 RESID 4 (G): -4.536 ----- -0.506 1.158 ----- -1.749 RESID 5 (N): -2.806 0.004 1.530 0.631 0.293 -0.153 RESID 6 (G): -6.314 ----- 0.825 1.125 ----- 0.221 RESID 7 (V): 0.432 -0.099 0.790 1.131 0.088 -0.471 RESID 8 (H): -1.333 0.054 -1.335 -0.874 -0.976 -0.130 RESID 9 (L): 1.348 0.109 0.764 0.464 0.520 -0.010 RESID 10 (T): -1.597 0.222 -0.667 -1.755 1.125 0.667 RESID 11 (K): -0.204 0.019 -0.640 0.390 -0.123 0.467 RESID 12 (S): 1.041 -0.004 0.838 1.312 -0.888 -0.113 RESID 13 (G): 1.018 ----- 1.087 1.794 ----- 0.792 RESID 14 (L): 1.155 0.049 0.517 0.026 0.346 -0.232 RESID 15 (S): -2.712 -0.001 -0.249 -1.096 0.806 -0.173 RESID 16 (V): 1.237 0.198 0.683 0.509 0.021 -0.128 RESID 17 (N): -0.816 0.117 0.004 -0.608 0.579 0.161 RESID 18 (W): 1.042 0.115 -0.865 -0.769 -0.210 0.837 RESID 19 (G): -0.073 ----- 0.592 -0.077 ----- 0.349 RESID 20 (E): -0.418 0.043 -1.260 0.073 -1.475 0.671 RESID 21 (A): 0.482 0.042 0.715 0.479 -0.805 -0.159 RESID 22 (F): 0.950 0.018 0.635 -0.091 -0.479 0.177 RESID 23 (S): -1.822 0.033 0.675 0.408 -0.064 0.131 RESID 24 (A): 3.613 -0.001 0.557 1.019 -0.830 0.864 RESID 25 (G): -0.181 ----- -0.050 0.669 ----- 0.555 RESID 26 (V): -1.961 0.165 0.677 -0.023 0.560 0.786 RESID 27 (H): -4.288 -0.084 -1.070 -0.603 -2.492 0.307 RESID 28 (R): -0.674 -0.014 -0.275 0.669 -0.108 0.490 RESID 29 (L): 1.080 0.040 0.543 -0.276 -0.031 0.246 RESID 30 (A): 1.010 0.096 -0.660 -0.966 -0.404 0.372 RESID 31 (N): -3.334 0.096 -0.448 -1.453 -0.801 -0.051 RESID 32 (G): -1.511 ----- 0.795 1.797 ----- -0.265 RESID 33 (G): -5.343 ----- -0.309 0.124 ----- 0.034 RESID 34 (N): -2.113 -0.105 -0.077 0.414 -0.638 0.089 RESID 35 (G): -8.965 ----- -2.036 -1.782 ----- -0.852 RESID 36 (F): -2.851 -0.298 -0.984 0.639 0.297 0.225 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 35 Average Difference: 0.986 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 41 Average Difference: -0.033 +/- 0.153 ppm DATA CS_STAT_INFO C RMS: 0.829 ppm Count: 35 Average Difference: -0.069 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 35 Average Difference: -0.174 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 0.791 ppm Count: 27 Average Difference: 0.243 +/- 0.768 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 35 Average Difference: -0.103 +/- 0.513 ppm