For BMRB entry 19196: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.695 2.974 RESID 5 (L): HA 4.210 4.210 4.011 0.199 RESID 5 (L): CA 58.825 58.825 57.211 1.614 RESID 5 (L): CB 42.265 42.265 41.264 1.001 RESID 5 (L): H 7.998 7.998 7.988 0.010 RESID 6 (F): N 117.996 117.996 119.951 -1.955 RESID 6 (F): HA 3.860 3.860 3.751 0.109 RESID 6 (F): C 175.520 175.520 177.034 -1.514 RESID 6 (F): CA 63.214 63.214 61.403 1.811 RESID 6 (F): CB 39.018 39.018 38.660 0.358 RESID 6 (F): H 7.276 7.276 8.096 -0.820 RESID 7 (K): N 114.616 114.616 116.847 -2.231 RESID 7 (K): HA 3.961 3.961 3.952 0.009 RESID 7 (K): C 175.105 175.105 178.233 -3.128 RESID 7 (K): CA 58.770 58.770 57.816 0.954 RESID 7 (K): CB 32.237 32.237 32.010 0.227 RESID 7 (K): H 7.523 7.523 7.644 -0.121 RESID 8 (E): N 117.996 117.996 118.777 -0.781 RESID 8 (E): HA 3.860 3.860 4.045 -0.185 RESID 8 (E): C 174.994 174.994 178.383 -3.389 RESID 8 (E): CA 58.259 58.259 58.513 -0.254 RESID 8 (E): CB 29.303 29.303 29.564 -0.261 RESID 8 (E): H 7.276 7.276 7.775 -0.499 RESID 9 (I): N 117.880 117.880 116.121 1.759 RESID 9 (I): HA 3.442 3.442 3.682 -0.240 RESID 9 (I): C 177.620 177.620 176.583 1.037 RESID 9 (I): CA 63.411 63.411 62.442 0.969 RESID 9 (I): CB 37.711 37.711 36.889 0.822 RESID 9 (I): H 7.166 7.166 7.388 -0.222 RESID 10 (D): N 119.154 119.154 121.743 -2.589 RESID 10 (D): HA 3.852 3.852 4.529 -0.677 RESID 10 (D): C 174.446 174.446 177.265 -2.819 RESID 10 (D): CA 52.387 52.387 53.364 -0.977 RESID 10 (D): CB 38.297 38.297 39.035 -0.738 RESID 10 (D): H 7.629 7.629 7.384 0.245 RESID 11 (V): N 124.080 124.080 122.341 1.739 RESID 11 (V): HA 3.810 3.810 3.735 0.075 RESID 11 (V): C 174.883 174.883 176.670 -1.787 RESID 11 (V): CA 64.888 64.888 64.951 -0.063 RESID 11 (V): CB 31.920 31.920 31.172 0.748 RESID 11 (V): H 7.956 7.956 7.702 0.254 RESID 12 (N): N 114.490 114.490 116.397 -1.907 RESID 12 (N): HA 4.760 4.760 4.629 0.131 RESID 12 (N): C 173.671 173.671 176.530 -2.859 RESID 12 (N): CA 51.618 51.618 52.498 -0.880 RESID 12 (N): CB 36.572 36.572 37.298 -0.726 RESID 12 (N): H 7.630 7.630 7.803 -0.173 RESID 13 (G): N 109.255 109.255 108.721 0.534 RESID 13 (G): C 172.031 172.031 174.837 -2.806 RESID 13 (G): CA 46.998 46.998 46.590 0.408 RESID 13 (G): H 7.643 7.643 7.939 -0.296 RESID 14 (D): N 118.441 118.441 118.945 -0.504 RESID 14 (D): HA 4.530 4.530 4.638 -0.108 RESID 14 (D): C 174.877 174.877 177.502 -2.625 RESID 14 (D): CA 52.873 52.873 53.081 -0.208 RESID 14 (D): CB 40.029 40.029 41.335 -1.306 RESID 14 (D): H 7.956 7.956 7.793 0.163 RESID 15 (G): N 118.441 118.441 107.269 11.172 RESID 15 (G): C 169.627 169.627 173.215 -3.588 RESID 15 (G): CA 45.873 45.873 45.729 0.144 RESID 15 (G): H 10.286 10.286 8.759 1.527 RESID 16 (A): N 122.512 122.512 121.550 0.962 RESID 16 (A): HA 4.930 4.930 5.760 -0.830 RESID 16 (A): C 172.696 172.696 175.865 -3.169 RESID 16 (A): CA 49.879 49.879 50.786 -0.907 RESID 16 (A): CB 22.138 22.138 22.638 -0.500 RESID 16 (A): H 7.883 7.883 7.925 -0.042 RESID 17 (V): N 124.615 124.615 118.675 5.940 RESID 17 (V): HA 4.940 4.940 4.882 0.058 RESID 17 (V): C 172.461 172.461 175.366 -2.905 RESID 17 (V): CA 60.441 60.441 60.478 -0.037 RESID 17 (V): CB 32.536 32.536 34.593 -2.057 RESID 17 (V): H 9.373 9.373 8.830 0.543 RESID 18 (S): N 125.090 125.090 122.361 2.729 RESID 18 (S): HA 4.970 4.970 5.090 -0.120 RESID 18 (S): C 172.145 172.145 175.877 -3.732 RESID 18 (S): CA 55.641 55.641 57.254 -1.613 RESID 18 (S): CB 66.313 66.313 64.843 1.470 RESID 18 (S): H 8.885 8.885 7.939 0.946 RESID 19 (Y): N 123.319 123.319 119.869 3.450 RESID 19 (Y): HA 4.960 4.960 4.005 0.955 RESID 19 (Y): C 174.218 174.218 177.484 -3.266 RESID 19 (Y): CA 62.398 62.398 61.191 1.207 RESID 19 (Y): CB 36.859 36.859 36.465 0.394 RESID 19 (Y): H 9.180 9.180 8.002 1.178 RESID 20 (E): N 117.323 117.323 119.086 -1.763 RESID 20 (E): HA 4.780 4.780 3.748 1.032 RESID 20 (E): C 177.285 177.285 179.011 -1.726 RESID 20 (E): CA 59.770 59.770 59.690 0.080 RESID 20 (E): CB 28.465 28.465 28.364 0.101 RESID 20 (E): H 8.520 8.520 7.451 1.069 RESID 21 (E): N 120.067 120.067 118.867 1.200 RESID 21 (E): HA 4.780 4.780 3.905 0.875 RESID 21 (E): C 177.617 177.617 179.105 -1.488 RESID 21 (E): CA 58.901 58.901 59.370 -0.469 RESID 21 (E): CB 27.898 27.898 29.247 -1.349 RESID 21 (E): H 7.738 7.738 7.340 0.398 RESID 22 (V): N 122.931 122.931 120.753 2.178 RESID 22 (V): HA 3.500 3.500 3.832 -0.332 RESID 22 (V): C 173.899 173.899 178.163 -4.264 RESID 22 (V): CA 67.530 67.530 67.171 0.359 RESID 22 (V): CB 30.781 30.781 31.410 -0.629 RESID 22 (V): H 8.110 8.110 8.021 0.089 RESID 23 (K): N 120.609 120.609 118.767 1.842 RESID 23 (K): HA 3.500 3.500 4.001 -0.501 RESID 23 (K): C 175.965 175.965 179.342 -3.377 RESID 23 (K): CA 60.155 60.155 58.909 1.246 RESID 23 (K): CB 31.640 31.640 31.894 -0.254 RESID 23 (K): H 8.613 8.613 7.985 0.628 RESID 24 (A): N 121.619 121.619 122.407 -0.788 RESID 24 (A): HA 4.020 4.020 4.150 -0.130 RESID 24 (A): C 176.843 176.843 179.741 -2.898 RESID 24 (A): CA 54.755 54.755 54.998 -0.243 RESID 24 (A): CB 18.084 18.084 18.143 -0.059 RESID 24 (A): H 8.038 8.038 7.888 0.150 RESID 25 (F): N 118.380 118.380 119.581 -1.201 RESID 25 (F): HA 4.220 4.220 4.159 0.061 RESID 25 (F): C 174.657 174.657 178.182 -3.525 RESID 25 (F): CA 61.143 61.143 59.542 1.601 RESID 25 (F): CB 39.566 39.566 38.735 0.831 RESID 25 (F): H 7.668 7.668 8.074 -0.406 RESID 26 (V): N 117.975 117.975 118.729 -0.754 RESID 26 (V): HA 3.180 3.180 3.593 -0.413 RESID 26 (V): C 175.212 175.212 177.969 -2.757 RESID 26 (V): CA 66.539 66.539 65.686 0.853 RESID 26 (V): CB 31.406 31.406 31.386 0.020 RESID 26 (V): H 8.667 8.667 7.895 0.772 RESID 27 (S): N 112.988 112.988 115.250 -2.262 RESID 27 (S): HA 4.900 4.900 4.449 0.451 RESID 27 (S): C 172.256 172.256 174.881 -2.625 RESID 27 (S): CA 60.403 60.403 61.013 -0.610 RESID 27 (S): CB 63.131 63.131 63.288 -0.157 RESID 27 (S): H 8.138 8.138 7.794 0.344 RESID 28 (K): N 119.278 119.278 118.453 0.825 RESID 28 (K): HA 4.060 4.060 4.218 -0.158 RESID 28 (K): C 174.753 174.753 177.398 -2.645 RESID 28 (K): CA 57.899 57.899 57.519 0.380 RESID 28 (K): CB 32.223 32.223 32.326 -0.103 RESID 28 (K): H 7.077 7.077 7.414 -0.337 RESID 29 (K): N 116.136 116.136 117.165 -1.029 RESID 29 (K): HA 4.260 4.260 4.438 -0.178 RESID 29 (K): C 173.137 173.137 176.568 -3.431 RESID 29 (K): CA 55.008 55.008 56.896 -1.888 RESID 29 (K): CB 33.689 33.689 34.075 -0.386 RESID 29 (K): H 7.452 7.452 8.061 -0.609 RESID 30 (R): N 116.823 116.823 116.335 0.488 RESID 30 (R): HA 4.470 4.470 4.519 -0.049 RESID 30 (R): C 169.632 169.632 173.519 -3.887 RESID 30 (R): CA 54.380 54.380 54.930 -0.550 RESID 30 (R): CB 31.072 31.072 31.718 -0.646 RESID 30 (R): H 8.079 8.079 7.776 0.303 RESID 31 (A): N 121.111 121.111 123.233 -2.122 RESID 31 (A): HA 4.460 4.460 4.666 -0.206 RESID 31 (A): C 175.120 175.120 176.351 -1.231 RESID 31 (A): CA 50.997 50.997 51.412 -0.415 RESID 31 (A): CB 18.095 18.095 19.198 -1.103 RESID 31 (A): H 7.929 7.929 8.382 -0.453 RESID 32 (I): N 123.829 123.829 124.520 -0.691 RESID 32 (I): HA 4.390 4.390 4.370 0.020 RESID 32 (I): C 173.398 173.398 174.865 -1.467 RESID 32 (I): CA 61.031 61.031 59.997 1.034 RESID 32 (I): CB 37.165 37.165 38.789 -1.624 RESID 32 (I): H 8.552 8.552 8.463 0.089 RESID 33 (K): N 130.536 130.536 128.361 2.175 RESID 33 (K): HA 4.020 4.020 4.331 -0.311 RESID 33 (K): C 174.009 174.009 175.609 -1.600 RESID 33 (K): CA 56.641 56.641 56.404 0.237 RESID 33 (K): CB 37.410 37.410 32.496 4.914 RESID 33 (K): H 9.444 9.444 8.493 0.951 RESID 34 (N): N 120.119 120.119 125.027 -4.908 RESID 34 (N): HA 4.780 4.780 4.880 -0.100 RESID 34 (N): C 171.824 171.824 175.043 -3.219 RESID 34 (N): CA 51.003 51.003 52.166 -1.163 RESID 34 (N): CB 38.288 38.288 39.854 -1.566 RESID 34 (N): H 8.724 8.724 8.563 0.161 RESID 35 (E): N 124.613 124.613 124.859 -0.246 RESID 35 (E): HA 4.290 4.290 4.093 0.197 RESID 35 (E): C 174.770 174.770 177.485 -2.715 RESID 35 (E): CA 59.307 59.307 59.408 -0.101 RESID 35 (E): CB 28.756 28.756 29.762 -1.006 RESID 35 (E): H 8.860 8.860 8.852 0.008 RESID 36 (Q): N 118.117 118.117 120.159 -2.042 RESID 36 (Q): HA 4.780 4.780 4.186 0.594 RESID 36 (Q): C 176.083 176.083 178.523 -2.440 RESID 36 (Q): CA 59.141 59.141 58.845 0.296 RESID 36 (Q): CB 27.596 27.596 28.494 -0.898 RESID 36 (Q): H 8.346 8.346 8.381 -0.035 RESID 37 (L): N 119.945 119.945 121.123 -1.178 RESID 37 (L): HA 4.100 4.100 4.131 -0.031 RESID 37 (L): C 175.096 175.096 178.776 -3.680 RESID 37 (L): CA 57.387 57.387 57.836 -0.448 RESID 37 (L): CB 41.203 41.203 41.429 -0.226 RESID 37 (L): H 7.469 7.469 8.212 -0.743 RESID 38 (L): N 119.102 119.102 119.482 -0.380 RESID 38 (L): HA 4.130 4.130 4.016 0.114 RESID 38 (L): C 175.531 175.531 178.925 -3.394 RESID 38 (L): CA 57.873 57.873 58.529 -0.656 RESID 38 (L): CB 40.865 40.865 41.050 -0.185 RESID 38 (L): H 7.110 7.110 7.791 -0.681 RESID 39 (Q): N 118.022 118.022 119.013 -0.991 RESID 39 (Q): HA 3.930 3.930 4.145 -0.215 RESID 39 (Q): C 175.315 175.315 178.920 -3.605 RESID 39 (Q): CA 59.511 59.511 58.703 0.808 RESID 39 (Q): CB 27.894 27.894 28.472 -0.578 RESID 39 (Q): H 8.579 8.579 7.706 0.873 RESID 40 (L): N 120.372 120.372 120.752 -0.380 RESID 40 (L): HA 3.940 3.940 4.004 -0.064 RESID 40 (L): C 176.514 176.514 179.088 -2.574 RESID 40 (L): CA 57.627 57.627 58.116 -0.489 RESID 40 (L): CB 42.048 42.048 42.189 -0.141 RESID 40 (L): H 7.890 7.890 8.543 -0.653 RESID 41 (I): N 120.723 120.723 118.844 1.879 RESID 41 (I): HA 4.140 4.140 3.759 0.381 RESID 41 (I): C 174.220 174.220 178.363 -4.143 RESID 41 (I): CA 66.019 66.019 64.033 1.986 RESID 41 (I): CB 38.279 38.279 36.655 1.624 RESID 41 (I): H 8.106 8.106 8.543 -0.436 RESID 42 (F): N 119.850 119.850 122.464 -2.614 RESID 42 (F): HA 4.780 4.780 4.089 0.691 RESID 42 (F): C 173.670 173.670 177.121 -3.451 RESID 42 (F): CA 62.896 62.896 61.681 1.215 RESID 42 (F): CB 40.018 40.018 38.682 1.335 RESID 42 (F): H 8.695 8.695 8.440 0.255 RESID 43 (K): N 115.976 115.976 117.772 -1.796 RESID 43 (K): HA 4.020 4.020 3.600 0.420 RESID 43 (K): C 175.313 175.313 177.738 -2.425 RESID 43 (K): CA 58.890 58.890 58.461 0.429 RESID 43 (K): CB 32.519 32.519 32.263 0.257 RESID 43 (K): H 8.405 8.405 7.706 0.699 RESID 44 (S): N 112.481 112.481 113.730 -1.249 RESID 44 (S): HA 4.100 4.100 4.092 0.008 RESID 44 (S): C 172.469 172.469 175.968 -3.499 RESID 44 (S): CA 61.017 61.017 60.965 0.052 RESID 44 (S): CB 63.450 63.450 63.644 -0.194 RESID 44 (S): H 7.492 7.492 7.660 -0.168 RESID 45 (I): N 120.793 120.793 117.658 3.135 RESID 45 (I): HA 3.560 3.560 2.437 1.123 RESID 45 (I): C 174.535 174.535 175.647 -1.112 RESID 45 (I): CA 62.775 62.775 63.135 -0.359 RESID 45 (I): CB 37.979 37.979 38.302 -0.323 RESID 45 (I): H 7.407 7.407 7.758 -0.351 RESID 46 (D): N 118.226 118.226 118.967 -0.741 RESID 46 (D): HA 4.400 4.400 4.484 -0.084 RESID 46 (D): C 173.226 173.226 175.796 -2.570 RESID 46 (D): CA 52.245 52.245 53.824 -1.579 RESID 46 (D): CB 38.032 38.032 41.343 -3.311 RESID 46 (D): H 7.343 7.343 7.395 -0.052 RESID 47 (A): N 130.084 130.084 129.315 0.769 RESID 47 (A): HA 4.390 4.390 3.978 0.412 RESID 47 (A): C 176.299 176.299 177.968 -1.669 RESID 47 (A): CA 54.566 54.566 54.323 0.243 RESID 47 (A): CB 19.220 19.220 19.433 -0.213 RESID 47 (A): H 7.742 7.742 8.495 -0.753 RESID 48 (D): N 113.283 113.283 113.562 -0.279 RESID 48 (D): HA 4.600 4.600 4.625 -0.025 RESID 48 (D): C 175.111 175.111 177.032 -1.921 RESID 48 (D): CA 52.510 52.510 53.208 -0.698 RESID 48 (D): CB 39.439 39.439 41.126 -1.687 RESID 48 (D): H 8.038 8.038 7.829 0.209 RESID 49 (G): C 172.256 172.256 174.672 -2.416 RESID 49 (G): CA 46.734 46.734 45.732 1.002 RESID 49 (G): H 7.775 7.775 7.971 -0.196 RESID 50 (N): N 119.017 119.017 118.729 0.288 RESID 50 (N): HA 4.630 4.630 4.643 -0.013 RESID 50 (N): C 173.670 173.670 176.654 -2.984 RESID 50 (N): CA 52.376 52.376 51.015 1.361 RESID 50 (N): CB 37.412 37.412 36.804 0.607 RESID 50 (N): H 8.155 8.155 7.949 0.206 RESID 51 (G): C 169.963 169.963 173.678 -3.715 RESID 51 (G): CA 45.237 45.237 47.236 -2.000 RESID 51 (G): H 10.668 10.668 8.671 1.997 RESID 52 (E): N 116.254 116.254 118.969 -2.715 RESID 52 (E): HA 4.960 4.960 5.080 -0.120 RESID 52 (E): C 171.378 171.378 175.289 -3.911 RESID 52 (E): CA 53.307 53.307 54.274 -0.967 RESID 52 (E): CB 33.081 33.081 32.300 0.781 RESID 52 (E): H 7.579 7.579 8.310 -0.731 RESID 53 (I): N 126.770 126.770 121.946 4.824 RESID 53 (I): HA 4.980 4.980 4.979 0.001 RESID 53 (I): C 172.922 172.922 176.460 -3.538 RESID 53 (I): CA 59.646 59.646 61.238 -1.592 RESID 53 (I): CB 38.017 38.017 38.872 -0.855 RESID 53 (I): H 9.661 9.661 9.132 0.529 RESID 54 (D): N 128.225 128.225 127.134 1.091 RESID 54 (D): HA 4.910 4.910 5.253 -0.343 RESID 54 (D): C 173.562 173.562 178.090 -4.528 RESID 54 (D): CA 51.892 51.892 53.414 -1.522 RESID 54 (D): CB 41.900 41.900 41.768 0.132 RESID 54 (D): H 8.771 8.771 9.323 -0.552 RESID 55 (Q): N 116.090 116.090 120.766 -4.676 RESID 55 (Q): HA 3.340 3.340 2.570 0.770 RESID 55 (Q): C 175.643 175.643 177.457 -1.814 RESID 55 (Q): CA 59.645 59.645 59.504 0.141 RESID 55 (Q): CB 27.897 27.897 28.173 -0.276 RESID 55 (Q): H 8.563 8.563 8.575 -0.012 RESID 56 (N): N 119.830 119.830 119.513 0.317 RESID 56 (N): HA 4.770 4.770 4.252 0.518 RESID 56 (N): C 178.242 178.242 177.463 0.779 RESID 56 (N): CA 55.887 55.887 56.413 -0.526 RESID 56 (N): CB 38.263 38.263 37.820 0.443 RESID 56 (N): H 8.205 8.205 8.634 -0.429 RESID 57 (E): N 123.242 123.242 120.242 3.000 RESID 57 (E): HA 4.010 4.010 4.011 -0.001 RESID 57 (E): C 177.498 177.498 179.142 -1.644 RESID 57 (E): CA 58.640 58.640 59.366 -0.726 RESID 57 (E): CB 29.624 29.624 29.411 0.213 RESID 57 (E): H 9.079 9.079 8.103 0.976 RESID 58 (F): N 119.057 119.057 120.817 -1.760 RESID 58 (F): HA 4.030 4.030 4.369 -0.339 RESID 58 (F): C 173.784 173.784 177.391 -3.607 RESID 58 (F): CA 61.744 61.744 61.609 0.135 RESID 58 (F): CB 39.581 39.581 39.112 0.469 RESID 58 (F): H 8.795 8.795 8.286 0.509 RESID 59 (A): N 120.919 120.919 121.659 -0.740 RESID 59 (A): HA 3.960 3.960 4.065 -0.105 RESID 59 (A): C 177.602 177.602 179.283 -1.681 RESID 59 (A): CA 54.928 54.928 54.975 -0.047 RESID 59 (A): CB 17.791 17.791 18.259 -0.468 RESID 59 (A): H 8.158 8.158 8.190 -0.032 RESID 60 (K): N 116.767 116.767 116.978 -0.211 RESID 60 (K): HA 4.050 4.050 4.073 -0.023 RESID 60 (K): C 175.309 175.309 178.286 -2.977 RESID 60 (K): CA 58.274 58.274 58.386 -0.112 RESID 60 (K): CB 32.221 32.221 32.629 -0.408 RESID 60 (K): H 7.554 7.554 7.894 -0.340 RESID 61 (F): N 118.086 118.086 120.545 -2.459 RESID 61 (F): HA 4.490 4.490 4.313 0.177 RESID 61 (F): C 173.559 173.559 175.251 -1.692 RESID 61 (F): CA 58.521 58.521 57.182 1.339 RESID 61 (F): CB 40.039 40.039 39.720 0.319 RESID 61 (F): H 7.231 7.231 7.747 -0.516 RESID 62 (Y): N 120.802 120.802 122.561 -1.759 RESID 62 (Y): HA 4.470 4.470 3.660 0.810 RESID 62 (Y): C 173.559 173.559 175.589 -2.030 RESID 62 (Y): CA 60.888 60.888 59.642 1.246 RESID 62 (Y): CB 38.274 38.274 37.908 0.366 RESID 62 (Y): H 8.301 8.301 7.937 0.364 RESID 63 (G): N 132.741 132.741 115.925 16.816 RESID 63 (G): C 172.799 172.799 175.012 -2.213 RESID 63 (G): CA 46.252 46.252 44.940 1.312 RESID 63 (G): H 8.293 8.293 7.882 0.411 RESID 64 (S): N 115.064 115.064 115.846 -0.782 RESID 64 (S): HA 4.780 4.780 4.536 0.244 RESID 64 (S): C 170.939 170.939 175.496 -4.557 RESID 64 (S): CA 60.525 60.525 58.263 2.262 RESID 64 (S): CB 63.430 63.430 63.268 0.162 RESID 64 (S): H 7.833 7.833 7.819 0.014 RESID 65 (I): N 112.928 112.928 121.261 -8.333 RESID 65 (I): HA 4.260 4.260 4.206 0.054 RESID 65 (I): C 175.695 175.695 175.753 -0.058 RESID 65 (I): CA 59.752 59.752 60.979 -1.227 RESID 65 (I): CB 39.722 39.722 37.875 1.847 RESID 65 (I): H 6.935 6.935 7.674 -0.739 N HA C CA CB H RESID 6 (F): -1.955 0.109 -1.514 1.811 0.358 -0.820 RESID 7 (K): -2.231 0.009 -3.128 0.954 0.227 -0.121 RESID 8 (E): -0.781 -0.185 -3.389 -0.254 -0.261 -0.499 RESID 9 (I): 1.759 -0.240 1.037 0.969 0.822 -0.222 RESID 10 (D): -2.589 -0.677 -2.819 -0.977 -0.738 0.245 RESID 11 (V): 1.739 0.075 -1.787 -0.063 0.748 0.254 RESID 12 (N): -1.907 0.131 -2.859 -0.880 -0.726 -0.173 RESID 13 (G): 0.534 ----- -2.806 0.408 ----- -0.296 RESID 14 (D): -0.504 -0.108 -2.625 -0.208 -1.306 0.163 RESID 15 (G): 11.172 ----- -3.588 0.144 ----- 1.527 RESID 16 (A): 0.962 -0.830 -3.169 -0.907 -0.500 -0.042 RESID 17 (V): 5.940 0.058 -2.905 -0.037 -2.057 0.543 RESID 18 (S): 2.729 -0.120 -3.732 -1.613 1.470 0.946 RESID 19 (Y): 3.450 0.955 -3.266 1.207 0.394 1.178 RESID 20 (E): -1.763 1.032 -1.726 0.080 0.101 1.069 RESID 21 (E): 1.200 0.875 -1.488 -0.469 -1.349 0.398 RESID 22 (V): 2.178 -0.332 -4.264 0.359 -0.629 0.089 RESID 23 (K): 1.842 -0.501 -3.377 1.246 -0.254 0.628 RESID 24 (A): -0.788 -0.130 -2.898 -0.243 -0.059 0.150 RESID 25 (F): -1.201 0.061 -3.525 1.601 0.831 -0.406 RESID 26 (V): -0.754 -0.413 -2.757 0.853 0.020 0.772 RESID 27 (S): -2.262 0.451 -2.625 -0.610 -0.157 0.344 RESID 28 (K): 0.825 -0.158 -2.645 0.380 -0.103 -0.337 RESID 29 (K): -1.029 -0.178 -3.431 -1.888 -0.386 -0.609 RESID 30 (R): 0.488 -0.049 -3.887 -0.550 -0.646 0.303 RESID 31 (A): -2.122 -0.206 -1.231 -0.415 -1.103 -0.453 RESID 32 (I): -0.691 0.020 -1.467 1.034 -1.624 0.089 RESID 33 (K): 2.175 -0.311 -1.600 0.237 4.914 0.951 RESID 34 (N): -4.908 -0.100 -3.219 -1.163 -1.566 0.161 RESID 35 (E): -0.246 0.197 -2.715 -0.101 -1.006 0.008 RESID 36 (Q): -2.042 0.594 -2.440 0.296 -0.898 -0.035 RESID 37 (L): -1.178 -0.031 -3.680 -0.448 -0.226 -0.743 RESID 38 (L): -0.380 0.114 -3.394 -0.656 -0.185 -0.681 RESID 39 (Q): -0.991 -0.215 -3.605 0.808 -0.578 0.873 RESID 40 (L): -0.380 -0.064 -2.574 -0.489 -0.141 -0.653 RESID 41 (I): 1.879 0.381 -4.143 1.986 1.624 -0.436 RESID 42 (F): -2.614 0.691 -3.451 1.215 1.335 0.255 RESID 43 (K): -1.796 0.420 -2.425 0.429 0.257 0.699 RESID 44 (S): -1.249 0.008 -3.499 0.052 -0.194 -0.168 RESID 45 (I): 3.135 1.123 -1.112 -0.359 -0.323 -0.351 RESID 46 (D): -0.741 -0.084 -2.570 -1.579 -3.311 -0.052 RESID 47 (A): 0.769 0.412 -1.669 0.243 -0.213 -0.753 RESID 48 (D): -0.279 -0.025 -1.921 -0.698 -1.687 0.209 RESID 49 (G): ----- ----- -2.416 1.002 ----- -0.196 RESID 50 (N): 0.288 -0.013 -2.984 1.361 0.607 0.206 RESID 51 (G): ----- ----- -3.715 -2.000 ----- 1.997 RESID 52 (E): -2.715 -0.120 -3.911 -0.967 0.781 -0.731 RESID 53 (I): 4.824 0.001 -3.538 -1.592 -0.855 0.529 RESID 54 (D): 1.091 -0.343 -4.528 -1.522 0.132 -0.552 RESID 55 (Q): -4.676 0.770 -1.814 0.141 -0.276 -0.012 RESID 56 (N): 0.317 0.518 0.779 -0.526 0.443 -0.429 RESID 57 (E): 3.000 -0.001 -1.644 -0.726 0.213 0.976 RESID 58 (F): -1.760 -0.339 -3.607 0.135 0.469 0.509 RESID 59 (A): -0.740 -0.105 -1.681 -0.047 -0.468 -0.032 RESID 60 (K): -0.211 -0.023 -2.977 -0.112 -0.408 -0.340 RESID 61 (F): -2.459 0.177 -1.692 1.339 0.319 -0.516 RESID 62 (Y): -1.759 0.810 -2.030 1.246 0.366 0.364 RESID 63 (G): 16.816 ----- -2.213 1.312 ----- 0.411 RESID 64 (S): -0.782 0.244 -4.557 2.262 0.162 0.014 RESID 65 (I): -8.333 0.054 -0.058 -1.227 1.847 -0.739 DATA CS_STAT_INFO N RMS: 3.526 ppm Count: 59 Average Difference: -0.191 +/- 3.551 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 62 Average Difference: -0.155 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 2.874 ppm Count: 60 Average Difference: 2.641 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 61 Average Difference: -0.056 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 56 Average Difference: 0.086 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 61 Average Difference: -0.090 +/- 0.599 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.436 3.233 RESID 5 (L): HA 4.210 4.210 4.292 -0.082 RESID 5 (L): CA 58.825 58.825 56.985 1.840 RESID 5 (L): CB 42.265 42.265 41.284 0.981 RESID 5 (L): H 7.998 7.998 8.043 -0.045 RESID 6 (F): N 117.996 117.996 119.920 -1.924 RESID 6 (F): HA 3.860 3.860 3.769 0.091 RESID 6 (F): C 175.520 175.520 176.875 -1.355 RESID 6 (F): CA 63.214 63.214 61.218 1.996 RESID 6 (F): CB 39.018 39.018 38.702 0.317 RESID 6 (F): H 7.276 7.276 8.196 -0.920 RESID 7 (K): N 114.616 114.616 118.658 -4.042 RESID 7 (K): HA 3.961 3.961 3.837 0.124 RESID 7 (K): C 175.105 175.105 177.868 -2.763 RESID 7 (K): CA 58.770 58.770 58.709 0.061 RESID 7 (K): CB 32.237 32.237 32.254 -0.017 RESID 7 (K): H 7.523 7.523 7.571 -0.048 RESID 8 (E): N 117.996 117.996 119.207 -1.211 RESID 8 (E): HA 3.860 3.860 4.041 -0.181 RESID 8 (E): C 174.994 174.994 178.250 -3.256 RESID 8 (E): CA 58.259 58.259 58.681 -0.422 RESID 8 (E): CB 29.303 29.303 29.981 -0.678 RESID 8 (E): H 7.276 7.276 7.734 -0.458 RESID 9 (I): N 117.880 117.880 115.958 1.922 RESID 9 (I): HA 3.442 3.442 3.693 -0.251 RESID 9 (I): C 177.620 177.620 176.556 1.064 RESID 9 (I): CA 63.411 63.411 62.320 1.091 RESID 9 (I): CB 37.711 37.711 36.994 0.717 RESID 9 (I): H 7.166 7.166 7.409 -0.243 RESID 10 (D): N 119.154 119.154 121.842 -2.688 RESID 10 (D): HA 3.852 3.852 4.497 -0.645 RESID 10 (D): C 174.446 174.446 177.311 -2.865 RESID 10 (D): CA 52.387 52.387 53.592 -1.205 RESID 10 (D): CB 38.297 38.297 39.047 -0.750 RESID 10 (D): H 7.629 7.629 7.427 0.202 RESID 11 (V): N 124.080 124.080 122.472 1.608 RESID 11 (V): HA 3.810 3.810 3.748 0.062 RESID 11 (V): C 174.883 174.883 176.659 -1.776 RESID 11 (V): CA 64.888 64.888 64.847 0.042 RESID 11 (V): CB 31.920 31.920 31.114 0.806 RESID 11 (V): H 7.956 7.956 7.774 0.182 RESID 12 (N): N 114.490 114.490 116.473 -1.983 RESID 12 (N): HA 4.760 4.760 4.625 0.135 RESID 12 (N): C 173.671 173.671 176.526 -2.855 RESID 12 (N): CA 51.618 51.618 52.505 -0.887 RESID 12 (N): CB 36.572 36.572 37.290 -0.718 RESID 12 (N): H 7.630 7.630 7.790 -0.160 RESID 13 (G): N 109.255 109.255 108.762 0.493 RESID 13 (G): C 172.031 172.031 174.811 -2.780 RESID 13 (G): CA 46.998 46.998 46.569 0.429 RESID 13 (G): H 7.643 7.643 7.865 -0.222 RESID 14 (D): N 118.441 118.441 118.978 -0.537 RESID 14 (D): HA 4.530 4.530 4.644 -0.114 RESID 14 (D): C 174.877 174.877 177.467 -2.590 RESID 14 (D): CA 52.873 52.873 53.029 -0.156 RESID 14 (D): CB 40.029 40.029 41.416 -1.387 RESID 14 (D): H 7.956 7.956 7.781 0.175 RESID 15 (G): N 118.441 118.441 107.513 10.928 RESID 15 (G): C 169.627 169.627 173.166 -3.539 RESID 15 (G): CA 45.873 45.873 45.681 0.192 RESID 15 (G): H 10.286 10.286 8.747 1.539 RESID 16 (A): N 122.512 122.512 121.476 1.036 RESID 16 (A): HA 4.930 4.930 5.622 -0.692 RESID 16 (A): C 172.696 172.696 175.790 -3.094 RESID 16 (A): CA 49.879 49.879 50.757 -0.878 RESID 16 (A): CB 22.138 22.138 22.591 -0.453 RESID 16 (A): H 7.883 7.883 7.891 -0.008 RESID 17 (V): N 124.615 124.615 118.795 5.820 RESID 17 (V): HA 4.940 4.940 4.865 0.075 RESID 17 (V): C 172.461 172.461 175.332 -2.871 RESID 17 (V): CA 60.441 60.441 60.468 -0.027 RESID 17 (V): CB 32.536 32.536 34.543 -2.007 RESID 17 (V): H 9.373 9.373 8.655 0.718 RESID 18 (S): N 125.090 125.090 122.466 2.624 RESID 18 (S): HA 4.970 4.970 5.030 -0.060 RESID 18 (S): C 172.145 172.145 175.846 -3.701 RESID 18 (S): CA 55.641 55.641 57.471 -1.830 RESID 18 (S): CB 66.313 66.313 64.730 1.583 RESID 18 (S): H 8.885 8.885 7.962 0.923 RESID 19 (Y): N 123.319 123.319 119.870 3.449 RESID 19 (Y): HA 4.960 4.960 3.951 1.009 RESID 19 (Y): C 174.218 174.218 177.456 -3.238 RESID 19 (Y): CA 62.398 62.398 61.165 1.233 RESID 19 (Y): CB 36.859 36.859 36.468 0.391 RESID 19 (Y): H 9.180 9.180 7.952 1.228 RESID 20 (E): N 117.323 117.323 119.212 -1.889 RESID 20 (E): HA 4.780 4.780 3.750 1.030 RESID 20 (E): C 177.285 177.285 178.992 -1.707 RESID 20 (E): CA 59.770 59.770 59.706 0.064 RESID 20 (E): CB 28.465 28.465 28.428 0.037 RESID 20 (E): H 8.520 8.520 7.438 1.082 RESID 21 (E): N 120.067 120.067 118.660 1.407 RESID 21 (E): HA 4.780 4.780 3.921 0.859 RESID 21 (E): C 177.617 177.617 179.214 -1.597 RESID 21 (E): CA 58.901 58.901 59.345 -0.444 RESID 21 (E): CB 27.898 27.898 29.292 -1.394 RESID 21 (E): H 7.738 7.738 7.388 0.350 RESID 22 (V): N 122.931 122.931 121.056 1.875 RESID 22 (V): HA 3.500 3.500 3.751 -0.251 RESID 22 (V): C 173.899 173.899 177.964 -4.065 RESID 22 (V): CA 67.530 67.530 67.413 0.117 RESID 22 (V): CB 30.781 30.781 31.731 -0.950 RESID 22 (V): H 8.110 8.110 7.998 0.112 RESID 23 (K): N 120.609 120.609 118.757 1.852 RESID 23 (K): HA 3.500 3.500 3.962 -0.462 RESID 23 (K): C 175.965 175.965 179.129 -3.164 RESID 23 (K): CA 60.155 60.155 59.134 1.021 RESID 23 (K): CB 31.640 31.640 32.058 -0.418 RESID 23 (K): H 8.613 8.613 7.888 0.725 RESID 24 (A): N 121.619 121.619 122.470 -0.851 RESID 24 (A): HA 4.020 4.020 4.054 -0.034 RESID 24 (A): C 176.843 176.843 178.980 -2.137 RESID 24 (A): CA 54.755 54.755 55.072 -0.317 RESID 24 (A): CB 18.084 18.084 18.327 -0.243 RESID 24 (A): H 8.038 8.038 7.985 0.053 RESID 25 (F): N 118.380 118.380 119.567 -1.187 RESID 25 (F): HA 4.220 4.220 4.159 0.061 RESID 25 (F): C 174.657 174.657 178.184 -3.527 RESID 25 (F): CA 61.143 61.143 59.556 1.587 RESID 25 (F): CB 39.566 39.566 38.731 0.835 RESID 25 (F): H 7.668 7.668 8.063 -0.395 RESID 26 (V): N 117.975 117.975 118.720 -0.745 RESID 26 (V): HA 3.180 3.180 3.617 -0.437 RESID 26 (V): C 175.212 175.212 178.068 -2.856 RESID 26 (V): CA 66.539 66.539 65.746 0.793 RESID 26 (V): CB 31.406 31.406 31.431 -0.025 RESID 26 (V): H 8.667 8.667 7.873 0.794 RESID 27 (S): N 112.988 112.988 115.187 -2.199 RESID 27 (S): HA 4.900 4.900 4.471 0.429 RESID 27 (S): C 172.256 172.256 174.964 -2.708 RESID 27 (S): CA 60.403 60.403 60.688 -0.285 RESID 27 (S): CB 63.131 63.131 63.096 0.035 RESID 27 (S): H 8.138 8.138 7.808 0.330 RESID 28 (K): N 119.278 119.278 118.370 0.908 RESID 28 (K): HA 4.060 4.060 4.232 -0.172 RESID 28 (K): C 174.753 174.753 177.621 -2.868 RESID 28 (K): CA 57.899 57.899 57.400 0.499 RESID 28 (K): CB 32.223 32.223 32.416 -0.193 RESID 28 (K): H 7.077 7.077 7.408 -0.331 RESID 29 (K): N 116.136 116.136 117.016 -0.880 RESID 29 (K): HA 4.260 4.260 4.442 -0.182 RESID 29 (K): C 173.137 173.137 176.393 -3.256 RESID 29 (K): CA 55.008 55.008 56.689 -1.681 RESID 29 (K): CB 33.689 33.689 34.012 -0.323 RESID 29 (K): H 7.452 7.452 8.054 -0.602 RESID 30 (R): N 116.823 116.823 116.071 0.752 RESID 30 (R): HA 4.470 4.470 4.448 0.022 RESID 30 (R): C 169.632 169.632 173.395 -3.763 RESID 30 (R): CA 54.380 54.380 55.313 -0.933 RESID 30 (R): CB 31.072 31.072 31.475 -0.403 RESID 30 (R): H 8.079 8.079 7.524 0.555 RESID 31 (A): N 121.111 121.111 123.017 -1.906 RESID 31 (A): HA 4.460 4.460 4.777 -0.317 RESID 31 (A): C 175.120 175.120 176.796 -1.676 RESID 31 (A): CA 50.997 50.997 51.440 -0.443 RESID 31 (A): CB 18.095 18.095 18.756 -0.661 RESID 31 (A): H 7.929 7.929 8.361 -0.432 RESID 32 (I): N 123.829 123.829 120.747 3.082 RESID 32 (I): HA 4.390 4.390 4.436 -0.046 RESID 32 (I): C 173.398 173.398 174.951 -1.553 RESID 32 (I): CA 61.031 61.031 60.590 0.441 RESID 32 (I): CB 37.165 37.165 39.808 -2.643 RESID 32 (I): H 8.552 8.552 8.022 0.530 RESID 33 (K): N 130.536 130.536 126.522 4.014 RESID 33 (K): HA 4.020 4.020 4.379 -0.359 RESID 33 (K): C 174.009 174.009 175.480 -1.471 RESID 33 (K): CA 56.641 56.641 56.246 0.395 RESID 33 (K): CB 37.410 37.410 32.428 4.982 RESID 33 (K): H 9.444 9.444 8.473 0.971 RESID 34 (N): N 120.119 120.119 125.478 -5.359 RESID 34 (N): HA 4.780 4.780 4.882 -0.102 RESID 34 (N): C 171.824 171.824 175.093 -3.269 RESID 34 (N): CA 51.003 51.003 52.791 -1.788 RESID 34 (N): CB 38.288 38.288 40.325 -2.038 RESID 34 (N): H 8.724 8.724 8.549 0.175 RESID 35 (E): N 124.613 124.613 124.844 -0.231 RESID 35 (E): HA 4.290 4.290 4.033 0.257 RESID 35 (E): C 174.770 174.770 177.464 -2.694 RESID 35 (E): CA 59.307 59.307 59.434 -0.128 RESID 35 (E): CB 28.756 28.756 29.858 -1.101 RESID 35 (E): H 8.860 8.860 8.853 0.007 RESID 36 (Q): N 118.117 118.117 120.312 -2.195 RESID 36 (Q): HA 4.780 4.780 4.234 0.546 RESID 36 (Q): C 176.083 176.083 178.274 -2.191 RESID 36 (Q): CA 59.141 59.141 59.196 -0.055 RESID 36 (Q): CB 27.596 27.596 28.379 -0.783 RESID 36 (Q): H 8.346 8.346 8.454 -0.108 RESID 37 (L): N 119.945 119.945 119.646 0.299 RESID 37 (L): HA 4.100 4.100 4.086 0.014 RESID 37 (L): C 175.096 175.096 179.083 -3.987 RESID 37 (L): CA 57.387 57.387 57.560 -0.173 RESID 37 (L): CB 41.203 41.203 41.139 0.063 RESID 37 (L): H 7.469 7.469 8.277 -0.808 RESID 38 (L): N 119.102 119.102 119.927 -0.825 RESID 38 (L): HA 4.130 4.130 4.010 0.120 RESID 38 (L): C 175.531 175.531 179.035 -3.504 RESID 38 (L): CA 57.873 57.873 58.396 -0.523 RESID 38 (L): CB 40.865 40.865 41.102 -0.237 RESID 38 (L): H 7.110 7.110 7.881 -0.771 RESID 39 (Q): N 118.022 118.022 118.596 -0.574 RESID 39 (Q): HA 3.930 3.930 4.146 -0.216 RESID 39 (Q): C 175.315 175.315 178.926 -3.611 RESID 39 (Q): CA 59.511 59.511 58.990 0.521 RESID 39 (Q): CB 27.894 27.894 28.703 -0.809 RESID 39 (Q): H 8.579 8.579 7.809 0.770 RESID 40 (L): N 120.372 120.372 120.877 -0.505 RESID 40 (L): HA 3.940 3.940 4.008 -0.068 RESID 40 (L): C 176.514 176.514 179.227 -2.713 RESID 40 (L): CA 57.627 57.627 58.144 -0.517 RESID 40 (L): CB 42.048 42.048 42.183 -0.135 RESID 40 (L): H 7.890 7.890 8.418 -0.528 RESID 41 (I): N 120.723 120.723 119.065 1.658 RESID 41 (I): HA 4.140 4.140 3.650 0.490 RESID 41 (I): C 174.220 174.220 177.988 -3.768 RESID 41 (I): CA 66.019 66.019 65.272 0.747 RESID 41 (I): CB 38.279 38.279 37.859 0.420 RESID 41 (I): H 8.106 8.106 8.508 -0.403 RESID 42 (F): N 119.850 119.850 121.965 -2.115 RESID 42 (F): HA 4.780 4.780 4.099 0.681 RESID 42 (F): C 173.670 173.670 177.056 -3.386 RESID 42 (F): CA 62.896 62.896 61.348 1.548 RESID 42 (F): CB 40.018 40.018 38.695 1.323 RESID 42 (F): H 8.695 8.695 8.316 0.379 RESID 43 (K): N 115.976 115.976 117.850 -1.874 RESID 43 (K): HA 4.020 4.020 3.617 0.403 RESID 43 (K): C 175.313 175.313 177.837 -2.524 RESID 43 (K): CA 58.890 58.890 58.553 0.336 RESID 43 (K): CB 32.519 32.519 32.266 0.253 RESID 43 (K): H 8.405 8.405 7.679 0.726 RESID 44 (S): N 112.481 112.481 113.837 -1.356 RESID 44 (S): HA 4.100 4.100 4.124 -0.024 RESID 44 (S): C 172.469 172.469 175.984 -3.515 RESID 44 (S): CA 61.017 61.017 61.321 -0.304 RESID 44 (S): CB 63.450 63.450 63.745 -0.295 RESID 44 (S): H 7.492 7.492 7.710 -0.218 RESID 45 (I): N 120.793 120.793 118.088 2.705 RESID 45 (I): HA 3.560 3.560 2.227 1.333 RESID 45 (I): C 174.535 174.535 175.227 -0.692 RESID 45 (I): CA 62.775 62.775 63.556 -0.780 RESID 45 (I): CB 37.979 37.979 38.277 -0.298 RESID 45 (I): H 7.407 7.407 7.811 -0.404 RESID 46 (D): N 118.226 118.226 119.204 -0.978 RESID 46 (D): HA 4.400 4.400 4.554 -0.154 RESID 46 (D): C 173.226 173.226 175.794 -2.568 RESID 46 (D): CA 52.245 52.245 53.512 -1.267 RESID 46 (D): CB 38.032 38.032 42.121 -4.089 RESID 46 (D): H 7.343 7.343 7.362 -0.019 RESID 47 (A): N 130.084 130.084 127.568 2.516 RESID 47 (A): HA 4.390 4.390 3.986 0.404 RESID 47 (A): C 176.299 176.299 177.656 -1.357 RESID 47 (A): CA 54.566 54.566 54.285 0.281 RESID 47 (A): CB 19.220 19.220 19.293 -0.073 RESID 47 (A): H 7.742 7.742 8.480 -0.738 RESID 48 (D): N 113.283 113.283 113.036 0.247 RESID 48 (D): HA 4.600 4.600 4.594 0.006 RESID 48 (D): C 175.111 175.111 177.269 -2.158 RESID 48 (D): CA 52.510 52.510 52.893 -0.383 RESID 48 (D): CB 39.439 39.439 41.823 -2.384 RESID 48 (D): H 8.038 8.038 7.748 0.290 RESID 49 (G): C 172.256 172.256 174.673 -2.417 RESID 49 (G): CA 46.734 46.734 45.728 1.006 RESID 49 (G): H 7.775 7.775 7.948 -0.173 RESID 50 (N): N 119.017 119.017 118.765 0.252 RESID 50 (N): HA 4.630 4.630 4.628 0.002 RESID 50 (N): C 173.670 173.670 176.681 -3.011 RESID 50 (N): CA 52.376 52.376 51.073 1.303 RESID 50 (N): CB 37.412 37.412 36.790 0.622 RESID 50 (N): H 8.155 8.155 7.955 0.200 RESID 51 (G): C 169.963 169.963 173.676 -3.713 RESID 51 (G): CA 45.237 45.237 47.228 -1.991 RESID 51 (G): H 10.668 10.668 8.688 1.980 RESID 52 (E): N 116.254 116.254 118.982 -2.728 RESID 52 (E): HA 4.960 4.960 5.034 -0.074 RESID 52 (E): C 171.378 171.378 175.303 -3.925 RESID 52 (E): CA 53.307 53.307 54.254 -0.947 RESID 52 (E): CB 33.081 33.081 32.257 0.824 RESID 52 (E): H 7.579 7.579 8.310 -0.731 RESID 53 (I): N 126.770 126.770 122.065 4.705 RESID 53 (I): HA 4.980 4.980 4.980 0.000 RESID 53 (I): C 172.922 172.922 176.480 -3.558 RESID 53 (I): CA 59.646 59.646 61.375 -1.729 RESID 53 (I): CB 38.017 38.017 38.707 -0.690 RESID 53 (I): H 9.661 9.661 9.136 0.525 RESID 54 (D): N 128.225 128.225 127.578 0.647 RESID 54 (D): HA 4.910 4.910 5.288 -0.378 RESID 54 (D): C 173.562 173.562 177.905 -4.343 RESID 54 (D): CA 51.892 51.892 54.444 -2.553 RESID 54 (D): CB 41.900 41.900 42.012 -0.112 RESID 54 (D): H 8.771 8.771 9.400 -0.629 RESID 55 (Q): N 116.090 116.090 121.590 -5.500 RESID 55 (Q): HA 3.340 3.340 2.723 0.617 RESID 55 (Q): C 175.643 175.643 177.497 -1.854 RESID 55 (Q): CA 59.645 59.645 59.847 -0.202 RESID 55 (Q): CB 27.897 27.897 28.241 -0.344 RESID 55 (Q): H 8.563 8.563 8.487 0.076 RESID 56 (N): N 119.830 119.830 119.709 0.121 RESID 56 (N): HA 4.770 4.770 4.332 0.438 RESID 56 (N): C 178.242 178.242 177.627 0.615 RESID 56 (N): CA 55.887 55.887 56.581 -0.694 RESID 56 (N): CB 38.263 38.263 37.828 0.435 RESID 56 (N): H 8.205 8.205 8.650 -0.445 RESID 57 (E): N 123.242 123.242 120.223 3.019 RESID 57 (E): HA 4.010 4.010 4.017 -0.007 RESID 57 (E): C 177.498 177.498 179.147 -1.649 RESID 57 (E): CA 58.640 58.640 59.395 -0.755 RESID 57 (E): CB 29.624 29.624 29.419 0.205 RESID 57 (E): H 9.079 9.079 8.073 1.006 RESID 58 (F): N 119.057 119.057 120.922 -1.865 RESID 58 (F): HA 4.030 4.030 4.372 -0.342 RESID 58 (F): C 173.784 173.784 177.417 -3.633 RESID 58 (F): CA 61.744 61.744 61.512 0.232 RESID 58 (F): CB 39.581 39.581 39.022 0.559 RESID 58 (F): H 8.795 8.795 8.538 0.257 RESID 59 (A): N 120.919 120.919 121.824 -0.905 RESID 59 (A): HA 3.960 3.960 4.052 -0.092 RESID 59 (A): C 177.602 177.602 179.406 -1.804 RESID 59 (A): CA 54.928 54.928 54.990 -0.062 RESID 59 (A): CB 17.791 17.791 18.360 -0.569 RESID 59 (A): H 8.158 8.158 8.336 -0.178 RESID 60 (K): N 116.767 116.767 116.562 0.205 RESID 60 (K): HA 4.050 4.050 4.110 -0.060 RESID 60 (K): C 175.309 175.309 178.300 -2.991 RESID 60 (K): CA 58.274 58.274 57.778 0.496 RESID 60 (K): CB 32.221 32.221 32.532 -0.311 RESID 60 (K): H 7.554 7.554 7.888 -0.334 RESID 61 (F): N 118.086 118.086 120.626 -2.540 RESID 61 (F): HA 4.490 4.490 4.291 0.199 RESID 61 (F): C 173.559 173.559 175.044 -1.485 RESID 61 (F): CA 58.521 58.521 57.237 1.284 RESID 61 (F): CB 40.039 40.039 39.623 0.416 RESID 61 (F): H 7.231 7.231 7.765 -0.534 RESID 62 (Y): N 120.802 120.802 122.386 -1.584 RESID 62 (Y): HA 4.470 4.470 3.601 0.869 RESID 62 (Y): C 173.559 173.559 175.567 -2.008 RESID 62 (Y): CA 60.888 60.888 59.630 1.258 RESID 62 (Y): CB 38.274 38.274 37.930 0.344 RESID 62 (Y): H 8.301 8.301 7.781 0.520 RESID 63 (G): N 132.741 132.741 116.113 16.628 RESID 63 (G): C 172.799 172.799 174.970 -2.171 RESID 63 (G): CA 46.252 46.252 44.941 1.311 RESID 63 (G): H 8.293 8.293 7.864 0.429 RESID 64 (S): N 115.064 115.064 115.929 -0.865 RESID 64 (S): HA 4.780 4.780 4.501 0.279 RESID 64 (S): C 170.939 170.939 175.767 -4.828 RESID 64 (S): CA 60.525 60.525 58.042 2.483 RESID 64 (S): CB 63.430 63.430 63.102 0.328 RESID 64 (S): H 7.833 7.833 7.886 -0.053 RESID 65 (I): N 112.928 112.928 121.063 -8.135 RESID 65 (I): HA 4.260 4.260 4.203 0.057 RESID 65 (I): C 175.695 175.695 176.021 -0.326 RESID 65 (I): CA 59.752 59.752 61.127 -1.375 RESID 65 (I): CB 39.722 39.722 37.916 1.806 RESID 65 (I): H 6.935 6.935 7.658 -0.723 N HA C CA CB H RESID 6 (F): -1.924 0.091 -1.355 1.996 0.317 -0.920 RESID 7 (K): -4.042 0.124 -2.763 0.061 -0.017 -0.048 RESID 8 (E): -1.211 -0.181 -3.256 -0.422 -0.678 -0.458 RESID 9 (I): 1.922 -0.251 1.064 1.091 0.717 -0.243 RESID 10 (D): -2.688 -0.645 -2.865 -1.205 -0.750 0.202 RESID 11 (V): 1.608 0.062 -1.776 0.042 0.806 0.182 RESID 12 (N): -1.983 0.135 -2.855 -0.887 -0.718 -0.160 RESID 13 (G): 0.493 ----- -2.780 0.429 ----- -0.222 RESID 14 (D): -0.537 -0.114 -2.590 -0.156 -1.387 0.175 RESID 15 (G): 10.928 ----- -3.539 0.192 ----- 1.539 RESID 16 (A): 1.036 -0.692 -3.094 -0.878 -0.453 -0.008 RESID 17 (V): 5.820 0.075 -2.871 -0.027 -2.007 0.718 RESID 18 (S): 2.624 -0.060 -3.701 -1.830 1.583 0.923 RESID 19 (Y): 3.449 1.009 -3.238 1.233 0.391 1.228 RESID 20 (E): -1.889 1.030 -1.707 0.064 0.037 1.082 RESID 21 (E): 1.407 0.859 -1.597 -0.444 -1.394 0.350 RESID 22 (V): 1.875 -0.251 -4.065 0.117 -0.950 0.112 RESID 23 (K): 1.852 -0.462 -3.164 1.021 -0.418 0.725 RESID 24 (A): -0.851 -0.034 -2.137 -0.317 -0.243 0.053 RESID 25 (F): -1.187 0.061 -3.527 1.587 0.835 -0.395 RESID 26 (V): -0.745 -0.437 -2.856 0.793 -0.025 0.794 RESID 27 (S): -2.199 0.429 -2.708 -0.285 0.035 0.330 RESID 28 (K): 0.908 -0.172 -2.868 0.499 -0.193 -0.331 RESID 29 (K): -0.880 -0.182 -3.256 -1.681 -0.323 -0.602 RESID 30 (R): 0.752 0.022 -3.763 -0.933 -0.403 0.555 RESID 31 (A): -1.906 -0.317 -1.676 -0.443 -0.661 -0.432 RESID 32 (I): 3.082 -0.046 -1.553 0.441 -2.643 0.530 RESID 33 (K): 4.014 -0.359 -1.471 0.395 4.982 0.971 RESID 34 (N): -5.359 -0.102 -3.269 -1.788 -2.038 0.175 RESID 35 (E): -0.231 0.257 -2.694 -0.128 -1.101 0.007 RESID 36 (Q): -2.195 0.546 -2.191 -0.055 -0.783 -0.108 RESID 37 (L): 0.299 0.014 -3.987 -0.173 0.063 -0.808 RESID 38 (L): -0.825 0.120 -3.504 -0.523 -0.237 -0.771 RESID 39 (Q): -0.574 -0.216 -3.611 0.521 -0.809 0.770 RESID 40 (L): -0.505 -0.068 -2.713 -0.517 -0.135 -0.528 RESID 41 (I): 1.658 0.490 -3.768 0.747 0.420 -0.403 RESID 42 (F): -2.115 0.681 -3.386 1.548 1.323 0.379 RESID 43 (K): -1.874 0.403 -2.524 0.336 0.253 0.726 RESID 44 (S): -1.356 -0.024 -3.515 -0.304 -0.295 -0.218 RESID 45 (I): 2.705 1.333 -0.692 -0.780 -0.298 -0.404 RESID 46 (D): -0.978 -0.154 -2.568 -1.267 -4.089 -0.019 RESID 47 (A): 2.516 0.404 -1.357 0.281 -0.073 -0.738 RESID 48 (D): 0.247 0.006 -2.158 -0.383 -2.384 0.290 RESID 49 (G): ----- ----- -2.417 1.006 ----- -0.173 RESID 50 (N): 0.252 0.002 -3.011 1.303 0.622 0.200 RESID 51 (G): ----- ----- -3.713 -1.991 ----- 1.980 RESID 52 (E): -2.728 -0.074 -3.925 -0.947 0.824 -0.731 RESID 53 (I): 4.705 0.000 -3.558 -1.729 -0.690 0.525 RESID 54 (D): 0.647 -0.378 -4.343 -2.553 -0.112 -0.629 RESID 55 (Q): -5.500 0.617 -1.854 -0.202 -0.344 0.076 RESID 56 (N): 0.121 0.438 0.615 -0.694 0.435 -0.445 RESID 57 (E): 3.019 -0.007 -1.649 -0.755 0.205 1.006 RESID 58 (F): -1.865 -0.342 -3.633 0.232 0.559 0.257 RESID 59 (A): -0.905 -0.092 -1.804 -0.062 -0.569 -0.178 RESID 60 (K): 0.205 -0.060 -2.991 0.496 -0.311 -0.334 RESID 61 (F): -2.540 0.199 -1.485 1.284 0.416 -0.534 RESID 62 (Y): -1.584 0.869 -2.008 1.258 0.344 0.520 RESID 63 (G): 16.628 ----- -2.171 1.311 ----- 0.429 RESID 64 (S): -0.865 0.279 -4.828 2.483 0.328 -0.053 RESID 65 (I): -8.135 0.057 -0.326 -1.375 1.806 -0.723 DATA CS_STAT_INFO N RMS: 3.596 ppm Count: 59 Average Difference: -0.268 +/- 3.617 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 62 Average Difference: -0.159 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 2.845 ppm Count: 60 Average Difference: 2.617 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 61 Average Difference: 0.018 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 56 Average Difference: 0.165 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 61 Average Difference: -0.101 +/- 0.613 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.465 3.204 RESID 5 (L): HA 4.210 4.210 4.332 -0.122 RESID 5 (L): CA 58.825 58.825 56.995 1.829 RESID 5 (L): CB 42.265 42.265 41.285 0.980 RESID 5 (L): H 7.998 7.998 7.997 0.001 RESID 6 (F): N 117.996 117.996 120.030 -2.034 RESID 6 (F): HA 3.860 3.860 3.928 -0.068 RESID 6 (F): C 175.520 175.520 177.007 -1.487 RESID 6 (F): CA 63.214 63.214 61.341 1.873 RESID 6 (F): CB 39.018 39.018 38.589 0.429 RESID 6 (F): H 7.276 7.276 8.192 -0.916 RESID 7 (K): N 114.616 114.616 117.304 -2.688 RESID 7 (K): HA 3.961 3.961 3.935 0.026 RESID 7 (K): C 175.105 175.105 178.071 -2.966 RESID 7 (K): CA 58.770 58.770 57.779 0.991 RESID 7 (K): CB 32.237 32.237 31.894 0.343 RESID 7 (K): H 7.523 7.523 7.600 -0.077 RESID 8 (E): N 117.996 117.996 118.694 -0.698 RESID 8 (E): HA 3.860 3.860 4.069 -0.209 RESID 8 (E): C 174.994 174.994 178.448 -3.454 RESID 8 (E): CA 58.259 58.259 58.830 -0.571 RESID 8 (E): CB 29.303 29.303 30.036 -0.733 RESID 8 (E): H 7.276 7.276 7.845 -0.569 RESID 9 (I): N 117.880 117.880 116.243 1.637 RESID 9 (I): HA 3.442 3.442 3.883 -0.441 RESID 9 (I): C 177.620 177.620 176.909 0.711 RESID 9 (I): CA 63.411 63.411 62.094 1.317 RESID 9 (I): CB 37.711 37.711 37.371 0.340 RESID 9 (I): H 7.166 7.166 7.707 -0.541 RESID 10 (D): N 119.154 119.154 121.787 -2.633 RESID 10 (D): HA 3.852 3.852 4.537 -0.684 RESID 10 (D): C 174.446 174.446 177.500 -3.054 RESID 10 (D): CA 52.387 52.387 53.746 -1.359 RESID 10 (D): CB 38.297 38.297 38.776 -0.479 RESID 10 (D): H 7.629 7.629 7.548 0.081 RESID 11 (V): N 124.080 124.080 122.152 1.928 RESID 11 (V): HA 3.810 3.810 3.738 0.072 RESID 11 (V): C 174.883 174.883 176.709 -1.826 RESID 11 (V): CA 64.888 64.888 64.911 -0.023 RESID 11 (V): CB 31.920 31.920 31.125 0.795 RESID 11 (V): H 7.956 7.956 8.016 -0.060 RESID 12 (N): N 114.490 114.490 115.934 -1.444 RESID 12 (N): HA 4.760 4.760 4.642 0.118 RESID 12 (N): C 173.671 173.671 176.652 -2.981 RESID 12 (N): CA 51.618 51.618 52.618 -1.000 RESID 12 (N): CB 36.572 36.572 37.167 -0.595 RESID 12 (N): H 7.630 7.630 7.826 -0.196 RESID 13 (G): N 109.255 109.255 108.737 0.518 RESID 13 (G): C 172.031 172.031 174.842 -2.811 RESID 13 (G): CA 46.998 46.998 46.605 0.393 RESID 13 (G): H 7.643 7.643 8.003 -0.360 RESID 14 (D): N 118.441 118.441 119.038 -0.597 RESID 14 (D): HA 4.530 4.530 4.645 -0.115 RESID 14 (D): C 174.877 174.877 177.523 -2.646 RESID 14 (D): CA 52.873 52.873 53.137 -0.264 RESID 14 (D): CB 40.029 40.029 41.349 -1.319 RESID 14 (D): H 7.956 7.956 7.794 0.162 RESID 15 (G): N 118.441 118.441 107.527 10.914 RESID 15 (G): C 169.627 169.627 173.257 -3.630 RESID 15 (G): CA 45.873 45.873 45.816 0.057 RESID 15 (G): H 10.286 10.286 8.802 1.484 RESID 16 (A): N 122.512 122.512 121.325 1.187 RESID 16 (A): HA 4.930 4.930 5.670 -0.740 RESID 16 (A): C 172.696 172.696 176.150 -3.454 RESID 16 (A): CA 49.879 49.879 50.856 -0.977 RESID 16 (A): CB 22.138 22.138 22.517 -0.379 RESID 16 (A): H 7.883 7.883 8.026 -0.143 RESID 17 (V): N 124.615 124.615 123.586 1.029 RESID 17 (V): HA 4.940 4.940 4.671 0.269 RESID 17 (V): C 172.461 172.461 175.605 -3.144 RESID 17 (V): CA 60.441 60.441 61.166 -0.725 RESID 17 (V): CB 32.536 32.536 34.373 -1.837 RESID 17 (V): H 9.373 9.373 9.029 0.344 RESID 18 (S): N 125.090 125.090 124.342 0.748 RESID 18 (S): HA 4.970 4.970 5.119 -0.149 RESID 18 (S): C 172.145 172.145 176.211 -4.066 RESID 18 (S): CA 55.641 55.641 57.530 -1.889 RESID 18 (S): CB 66.313 66.313 64.378 1.935 RESID 18 (S): H 8.885 8.885 8.788 0.097 RESID 19 (Y): N 123.319 123.319 119.960 3.359 RESID 19 (Y): HA 4.960 4.960 3.809 1.151 RESID 19 (Y): C 174.218 174.218 177.485 -3.267 RESID 19 (Y): CA 62.398 62.398 61.099 1.299 RESID 19 (Y): CB 36.859 36.859 36.616 0.243 RESID 19 (Y): H 9.180 9.180 7.828 1.352 RESID 20 (E): N 117.323 117.323 119.662 -2.339 RESID 20 (E): HA 4.780 4.780 3.798 0.982 RESID 20 (E): C 177.285 177.285 178.942 -1.657 RESID 20 (E): CA 59.770 59.770 59.763 0.007 RESID 20 (E): CB 28.465 28.465 28.260 0.205 RESID 20 (E): H 8.520 8.520 7.375 1.145 RESID 21 (E): N 120.067 120.067 119.170 0.897 RESID 21 (E): HA 4.780 4.780 4.026 0.754 RESID 21 (E): C 177.617 177.617 179.270 -1.653 RESID 21 (E): CA 58.901 58.901 59.614 -0.713 RESID 21 (E): CB 27.898 27.898 29.211 -1.313 RESID 21 (E): H 7.738 7.738 8.016 -0.278 RESID 22 (V): N 122.931 122.931 120.657 2.274 RESID 22 (V): HA 3.500 3.500 3.782 -0.282 RESID 22 (V): C 173.899 173.899 178.120 -4.221 RESID 22 (V): CA 67.530 67.530 67.111 0.419 RESID 22 (V): CB 30.781 30.781 31.336 -0.555 RESID 22 (V): H 8.110 8.110 8.407 -0.297 RESID 23 (K): N 120.609 120.609 118.892 1.717 RESID 23 (K): HA 3.500 3.500 3.985 -0.485 RESID 23 (K): C 175.965 175.965 179.374 -3.409 RESID 23 (K): CA 60.155 60.155 59.318 0.837 RESID 23 (K): CB 31.640 31.640 32.055 -0.415 RESID 23 (K): H 8.613 8.613 7.925 0.688 RESID 24 (A): N 121.619 121.619 122.165 -0.546 RESID 24 (A): HA 4.020 4.020 4.055 -0.035 RESID 24 (A): C 176.843 176.843 178.853 -2.010 RESID 24 (A): CA 54.755 54.755 54.971 -0.216 RESID 24 (A): CB 18.084 18.084 18.342 -0.258 RESID 24 (A): H 8.038 8.038 8.020 0.018 RESID 25 (F): N 118.380 118.380 119.638 -1.258 RESID 25 (F): HA 4.220 4.220 4.140 0.080 RESID 25 (F): C 174.657 174.657 178.040 -3.383 RESID 25 (F): CA 61.143 61.143 61.397 -0.254 RESID 25 (F): CB 39.566 39.566 39.224 0.342 RESID 25 (F): H 7.668 7.668 8.012 -0.344 RESID 26 (V): N 117.975 117.975 118.924 -0.949 RESID 26 (V): HA 3.180 3.180 3.937 -0.757 RESID 26 (V): C 175.212 175.212 178.197 -2.985 RESID 26 (V): CA 66.539 66.539 65.220 1.319 RESID 26 (V): CB 31.406 31.406 31.004 0.402 RESID 26 (V): H 8.667 8.667 7.974 0.693 RESID 27 (S): N 112.988 112.988 114.920 -1.932 RESID 27 (S): HA 4.900 4.900 4.450 0.450 RESID 27 (S): C 172.256 172.256 174.689 -2.433 RESID 27 (S): CA 60.403 60.403 60.621 -0.218 RESID 27 (S): CB 63.131 63.131 63.198 -0.067 RESID 27 (S): H 8.138 8.138 7.662 0.476 RESID 28 (K): N 119.278 119.278 118.143 1.135 RESID 28 (K): HA 4.060 4.060 4.125 -0.065 RESID 28 (K): C 174.753 174.753 177.262 -2.509 RESID 28 (K): CA 57.899 57.899 57.638 0.261 RESID 28 (K): CB 32.223 32.223 32.483 -0.260 RESID 28 (K): H 7.077 7.077 7.297 -0.220 RESID 29 (K): N 116.136 116.136 116.634 -0.498 RESID 29 (K): HA 4.260 4.260 4.418 -0.158 RESID 29 (K): C 173.137 173.137 176.333 -3.196 RESID 29 (K): CA 55.008 55.008 56.639 -1.631 RESID 29 (K): CB 33.689 33.689 34.186 -0.497 RESID 29 (K): H 7.452 7.452 7.962 -0.510 RESID 30 (R): N 116.823 116.823 116.226 0.597 RESID 30 (R): HA 4.470 4.470 4.453 0.017 RESID 30 (R): C 169.632 169.632 173.383 -3.751 RESID 30 (R): CA 54.380 54.380 55.312 -0.931 RESID 30 (R): CB 31.072 31.072 31.484 -0.412 RESID 30 (R): H 8.079 8.079 7.536 0.543 RESID 31 (A): N 121.111 121.111 123.463 -2.352 RESID 31 (A): HA 4.460 4.460 4.679 -0.219 RESID 31 (A): C 175.120 175.120 176.487 -1.367 RESID 31 (A): CA 50.997 50.997 51.326 -0.329 RESID 31 (A): CB 18.095 18.095 19.355 -1.260 RESID 31 (A): H 7.929 7.929 8.376 -0.447 RESID 32 (I): N 123.829 123.829 124.524 -0.695 RESID 32 (I): HA 4.390 4.390 4.345 0.045 RESID 32 (I): C 173.398 173.398 174.890 -1.492 RESID 32 (I): CA 61.031 61.031 60.093 0.938 RESID 32 (I): CB 37.165 37.165 38.872 -1.707 RESID 32 (I): H 8.552 8.552 8.449 0.103 RESID 33 (K): N 130.536 130.536 128.028 2.508 RESID 33 (K): HA 4.020 4.020 4.376 -0.356 RESID 33 (K): C 174.009 174.009 175.218 -1.209 RESID 33 (K): CA 56.641 56.641 56.229 0.412 RESID 33 (K): CB 37.410 37.410 32.412 4.998 RESID 33 (K): H 9.444 9.444 8.478 0.966 RESID 34 (N): N 120.119 120.119 125.476 -5.357 RESID 34 (N): HA 4.780 4.780 4.911 -0.131 RESID 34 (N): C 171.824 171.824 175.068 -3.244 RESID 34 (N): CA 51.003 51.003 52.135 -1.131 RESID 34 (N): CB 38.288 38.288 39.894 -1.606 RESID 34 (N): H 8.724 8.724 8.573 0.151 RESID 35 (E): N 124.613 124.613 124.738 -0.125 RESID 35 (E): HA 4.290 4.290 4.085 0.205 RESID 35 (E): C 174.770 174.770 177.445 -2.675 RESID 35 (E): CA 59.307 59.307 59.543 -0.236 RESID 35 (E): CB 28.756 28.756 29.905 -1.149 RESID 35 (E): H 8.860 8.860 8.826 0.034 RESID 36 (Q): N 118.117 118.117 120.364 -2.247 RESID 36 (Q): HA 4.780 4.780 4.192 0.588 RESID 36 (Q): C 176.083 176.083 178.324 -2.241 RESID 36 (Q): CA 59.141 59.141 58.865 0.276 RESID 36 (Q): CB 27.596 27.596 28.478 -0.882 RESID 36 (Q): H 8.346 8.346 8.238 0.108 RESID 37 (L): N 119.945 119.945 120.571 -0.626 RESID 37 (L): HA 4.100 4.100 4.148 -0.048 RESID 37 (L): C 175.096 175.096 178.426 -3.330 RESID 37 (L): CA 57.387 57.387 57.841 -0.454 RESID 37 (L): CB 41.203 41.203 41.366 -0.163 RESID 37 (L): H 7.469 7.469 8.197 -0.728 RESID 38 (L): N 119.102 119.102 119.664 -0.562 RESID 38 (L): HA 4.130 4.130 3.992 0.138 RESID 38 (L): C 175.531 175.531 178.924 -3.393 RESID 38 (L): CA 57.873 57.873 58.495 -0.622 RESID 38 (L): CB 40.865 40.865 41.063 -0.198 RESID 38 (L): H 7.110 7.110 7.787 -0.677 RESID 39 (Q): N 118.022 118.022 118.946 -0.924 RESID 39 (Q): HA 3.930 3.930 4.147 -0.217 RESID 39 (Q): C 175.315 175.315 178.916 -3.601 RESID 39 (Q): CA 59.511 59.511 58.872 0.639 RESID 39 (Q): CB 27.894 27.894 28.549 -0.655 RESID 39 (Q): H 8.579 8.579 7.681 0.898 RESID 40 (L): N 120.372 120.372 120.798 -0.426 RESID 40 (L): HA 3.940 3.940 3.995 -0.055 RESID 40 (L): C 176.514 176.514 179.089 -2.575 RESID 40 (L): CA 57.627 57.627 58.071 -0.444 RESID 40 (L): CB 42.048 42.048 42.189 -0.141 RESID 40 (L): H 7.890 7.890 8.298 -0.408 RESID 41 (I): N 120.723 120.723 118.861 1.862 RESID 41 (I): HA 4.140 4.140 3.721 0.419 RESID 41 (I): C 174.220 174.220 178.300 -4.080 RESID 41 (I): CA 66.019 66.019 64.053 1.966 RESID 41 (I): CB 38.279 38.279 36.634 1.645 RESID 41 (I): H 8.106 8.106 8.523 -0.417 RESID 42 (F): N 119.850 119.850 122.333 -2.483 RESID 42 (F): HA 4.780 4.780 4.050 0.730 RESID 42 (F): C 173.670 173.670 177.054 -3.384 RESID 42 (F): CA 62.896 62.896 61.582 1.314 RESID 42 (F): CB 40.018 40.018 38.623 1.395 RESID 42 (F): H 8.695 8.695 8.439 0.256 RESID 43 (K): N 115.976 115.976 117.765 -1.789 RESID 43 (K): HA 4.020 4.020 3.562 0.458 RESID 43 (K): C 175.313 175.313 177.702 -2.389 RESID 43 (K): CA 58.890 58.890 58.423 0.467 RESID 43 (K): CB 32.519 32.519 32.236 0.283 RESID 43 (K): H 8.405 8.405 7.672 0.733 RESID 44 (S): N 112.481 112.481 113.703 -1.222 RESID 44 (S): HA 4.100 4.100 4.082 0.018 RESID 44 (S): C 172.469 172.469 175.842 -3.373 RESID 44 (S): CA 61.017 61.017 60.995 0.021 RESID 44 (S): CB 63.450 63.450 63.626 -0.176 RESID 44 (S): H 7.492 7.492 7.566 -0.074 RESID 45 (I): N 120.793 120.793 117.924 2.869 RESID 45 (I): HA 3.560 3.560 2.003 1.557 RESID 45 (I): C 174.535 174.535 175.544 -1.009 RESID 45 (I): CA 62.775 62.775 62.992 -0.217 RESID 45 (I): CB 37.979 37.979 38.124 -0.145 RESID 45 (I): H 7.407 7.407 7.669 -0.262 RESID 46 (D): N 118.226 118.226 119.494 -1.268 RESID 46 (D): HA 4.400 4.400 4.408 -0.008 RESID 46 (D): C 173.226 173.226 175.778 -2.552 RESID 46 (D): CA 52.245 52.245 53.857 -1.612 RESID 46 (D): CB 38.032 38.032 41.449 -3.417 RESID 46 (D): H 7.343 7.343 7.414 -0.071 RESID 47 (A): N 130.084 130.084 128.460 1.624 RESID 47 (A): HA 4.390 4.390 3.952 0.438 RESID 47 (A): C 176.299 176.299 177.871 -1.572 RESID 47 (A): CA 54.566 54.566 54.284 0.282 RESID 47 (A): CB 19.220 19.220 19.310 -0.090 RESID 47 (A): H 7.742 7.742 8.467 -0.725 RESID 48 (D): N 113.283 113.283 113.551 -0.268 RESID 48 (D): HA 4.600 4.600 4.612 -0.012 RESID 48 (D): C 175.111 175.111 176.996 -1.885 RESID 48 (D): CA 52.510 52.510 53.200 -0.690 RESID 48 (D): CB 39.439 39.439 41.113 -1.674 RESID 48 (D): H 8.038 8.038 7.813 0.225 RESID 49 (G): C 172.256 172.256 174.673 -2.417 RESID 49 (G): CA 46.734 46.734 45.697 1.037 RESID 49 (G): H 7.775 7.775 7.903 -0.128 RESID 50 (N): N 119.017 119.017 118.739 0.278 RESID 50 (N): HA 4.630 4.630 4.636 -0.006 RESID 50 (N): C 173.670 173.670 176.669 -2.999 RESID 50 (N): CA 52.376 52.376 51.051 1.325 RESID 50 (N): CB 37.412 37.412 36.803 0.609 RESID 50 (N): H 8.155 8.155 7.932 0.223 RESID 51 (G): C 169.963 169.963 173.642 -3.679 RESID 51 (G): CA 45.237 45.237 47.255 -2.018 RESID 51 (G): H 10.668 10.668 8.688 1.980 RESID 52 (E): N 116.254 116.254 118.983 -2.729 RESID 52 (E): HA 4.960 4.960 5.128 -0.168 RESID 52 (E): C 171.378 171.378 175.349 -3.971 RESID 52 (E): CA 53.307 53.307 54.232 -0.925 RESID 52 (E): CB 33.081 33.081 32.330 0.751 RESID 52 (E): H 7.579 7.579 8.321 -0.742 RESID 53 (I): N 126.770 126.770 121.998 4.772 RESID 53 (I): HA 4.980 4.980 4.955 0.025 RESID 53 (I): C 172.922 172.922 176.577 -3.655 RESID 53 (I): CA 59.646 59.646 61.257 -1.611 RESID 53 (I): CB 38.017 38.017 38.706 -0.689 RESID 53 (I): H 9.661 9.661 9.190 0.471 RESID 54 (D): N 128.225 128.225 127.615 0.610 RESID 54 (D): HA 4.910 4.910 5.263 -0.353 RESID 54 (D): C 173.562 173.562 177.916 -4.354 RESID 54 (D): CA 51.892 51.892 54.456 -2.564 RESID 54 (D): CB 41.900 41.900 41.943 -0.043 RESID 54 (D): H 8.771 8.771 9.326 -0.555 RESID 55 (Q): N 116.090 116.090 121.592 -5.502 RESID 55 (Q): HA 3.340 3.340 2.892 0.448 RESID 55 (Q): C 175.643 175.643 177.695 -2.052 RESID 55 (Q): CA 59.645 59.645 60.010 -0.365 RESID 55 (Q): CB 27.897 27.897 28.404 -0.507 RESID 55 (Q): H 8.563 8.563 8.643 -0.080 RESID 56 (N): N 119.830 119.830 119.732 0.098 RESID 56 (N): HA 4.770 4.770 4.325 0.445 RESID 56 (N): C 178.242 178.242 177.693 0.549 RESID 56 (N): CA 55.887 55.887 56.911 -1.024 RESID 56 (N): CB 38.263 38.263 37.823 0.440 RESID 56 (N): H 8.205 8.205 8.702 -0.497 RESID 57 (E): N 123.242 123.242 120.073 3.169 RESID 57 (E): HA 4.010 4.010 3.959 0.051 RESID 57 (E): C 177.498 177.498 179.024 -1.526 RESID 57 (E): CA 58.640 58.640 59.322 -0.682 RESID 57 (E): CB 29.624 29.624 29.433 0.191 RESID 57 (E): H 9.079 9.079 8.090 0.989 RESID 58 (F): N 119.057 119.057 120.826 -1.769 RESID 58 (F): HA 4.030 4.030 4.327 -0.297 RESID 58 (F): C 173.784 173.784 177.290 -3.506 RESID 58 (F): CA 61.744 61.744 61.451 0.293 RESID 58 (F): CB 39.581 39.581 38.963 0.618 RESID 58 (F): H 8.795 8.795 8.345 0.450 RESID 59 (A): N 120.919 120.919 121.802 -0.883 RESID 59 (A): HA 3.960 3.960 4.064 -0.104 RESID 59 (A): C 177.602 177.602 179.382 -1.780 RESID 59 (A): CA 54.928 54.928 54.777 0.151 RESID 59 (A): CB 17.791 17.791 18.623 -0.832 RESID 59 (A): H 8.158 8.158 8.410 -0.252 RESID 60 (K): N 116.767 116.767 116.156 0.611 RESID 60 (K): HA 4.050 4.050 4.105 -0.055 RESID 60 (K): C 175.309 175.309 177.979 -2.670 RESID 60 (K): CA 58.274 58.274 57.981 0.293 RESID 60 (K): CB 32.221 32.221 32.584 -0.363 RESID 60 (K): H 7.554 7.554 8.101 -0.547 RESID 61 (F): N 118.086 118.086 118.284 -0.198 RESID 61 (F): HA 4.490 4.490 4.323 0.167 RESID 61 (F): C 173.559 173.559 175.372 -1.813 RESID 61 (F): CA 58.521 58.521 57.171 1.350 RESID 61 (F): CB 40.039 40.039 40.158 -0.119 RESID 61 (F): H 7.231 7.231 7.583 -0.352 RESID 62 (Y): N 120.802 120.802 122.503 -1.701 RESID 62 (Y): HA 4.470 4.470 3.607 0.863 RESID 62 (Y): C 173.559 173.559 175.605 -2.046 RESID 62 (Y): CA 60.888 60.888 59.646 1.242 RESID 62 (Y): CB 38.274 38.274 37.948 0.326 RESID 62 (Y): H 8.301 8.301 7.919 0.382 RESID 63 (G): N 132.741 132.741 115.701 17.040 RESID 63 (G): C 172.799 172.799 175.413 -2.614 RESID 63 (G): CA 46.252 46.252 44.825 1.427 RESID 63 (G): H 8.293 8.293 7.831 0.462 RESID 64 (S): N 115.064 115.064 117.602 -2.538 RESID 64 (S): HA 4.780 4.780 4.435 0.345 RESID 64 (S): C 170.939 170.939 175.103 -4.164 RESID 64 (S): CA 60.525 60.525 58.154 2.371 RESID 64 (S): CB 63.430 63.430 62.184 1.246 RESID 64 (S): H 7.833 7.833 7.775 0.058 RESID 65 (I): N 112.928 112.928 122.029 -9.101 RESID 65 (I): HA 4.260 4.260 4.140 0.120 RESID 65 (I): C 175.695 175.695 176.115 -0.420 RESID 65 (I): CA 59.752 59.752 61.213 -1.461 RESID 65 (I): CB 39.722 39.722 38.290 1.432 RESID 65 (I): H 6.935 6.935 8.159 -1.224 N HA C CA CB H RESID 6 (F): -2.034 -0.068 -1.487 1.873 0.429 -0.916 RESID 7 (K): -2.688 0.026 -2.966 0.991 0.343 -0.077 RESID 8 (E): -0.698 -0.209 -3.454 -0.571 -0.733 -0.569 RESID 9 (I): 1.637 -0.441 0.711 1.317 0.340 -0.541 RESID 10 (D): -2.633 -0.684 -3.054 -1.359 -0.479 0.081 RESID 11 (V): 1.928 0.072 -1.826 -0.023 0.795 -0.060 RESID 12 (N): -1.444 0.118 -2.981 -1.000 -0.595 -0.196 RESID 13 (G): 0.518 ----- -2.811 0.393 ----- -0.360 RESID 14 (D): -0.597 -0.115 -2.646 -0.264 -1.319 0.162 RESID 15 (G): 10.914 ----- -3.630 0.057 ----- 1.484 RESID 16 (A): 1.187 -0.740 -3.454 -0.977 -0.379 -0.143 RESID 17 (V): 1.029 0.269 -3.144 -0.725 -1.837 0.344 RESID 18 (S): 0.748 -0.149 -4.066 -1.889 1.935 0.097 RESID 19 (Y): 3.359 1.151 -3.267 1.299 0.243 1.352 RESID 20 (E): -2.339 0.982 -1.657 0.007 0.205 1.145 RESID 21 (E): 0.897 0.754 -1.653 -0.713 -1.313 -0.278 RESID 22 (V): 2.274 -0.282 -4.221 0.419 -0.555 -0.297 RESID 23 (K): 1.717 -0.485 -3.409 0.837 -0.415 0.688 RESID 24 (A): -0.546 -0.035 -2.010 -0.216 -0.258 0.018 RESID 25 (F): -1.258 0.080 -3.383 -0.254 0.342 -0.344 RESID 26 (V): -0.949 -0.757 -2.985 1.319 0.402 0.693 RESID 27 (S): -1.932 0.450 -2.433 -0.218 -0.067 0.476 RESID 28 (K): 1.135 -0.065 -2.509 0.261 -0.260 -0.220 RESID 29 (K): -0.498 -0.158 -3.196 -1.631 -0.497 -0.510 RESID 30 (R): 0.597 0.017 -3.751 -0.931 -0.412 0.543 RESID 31 (A): -2.352 -0.219 -1.367 -0.329 -1.260 -0.447 RESID 32 (I): -0.695 0.045 -1.492 0.938 -1.707 0.103 RESID 33 (K): 2.508 -0.356 -1.209 0.412 4.998 0.966 RESID 34 (N): -5.357 -0.131 -3.244 -1.131 -1.606 0.151 RESID 35 (E): -0.125 0.205 -2.675 -0.236 -1.149 0.034 RESID 36 (Q): -2.247 0.588 -2.241 0.276 -0.882 0.108 RESID 37 (L): -0.626 -0.048 -3.330 -0.454 -0.163 -0.728 RESID 38 (L): -0.562 0.138 -3.393 -0.622 -0.198 -0.677 RESID 39 (Q): -0.924 -0.217 -3.601 0.639 -0.655 0.898 RESID 40 (L): -0.426 -0.055 -2.575 -0.444 -0.141 -0.408 RESID 41 (I): 1.862 0.419 -4.080 1.966 1.645 -0.417 RESID 42 (F): -2.483 0.730 -3.384 1.314 1.395 0.256 RESID 43 (K): -1.789 0.458 -2.389 0.467 0.283 0.733 RESID 44 (S): -1.222 0.018 -3.373 0.021 -0.176 -0.074 RESID 45 (I): 2.869 1.557 -1.009 -0.217 -0.145 -0.262 RESID 46 (D): -1.268 -0.008 -2.552 -1.612 -3.417 -0.071 RESID 47 (A): 1.624 0.438 -1.572 0.282 -0.090 -0.725 RESID 48 (D): -0.268 -0.012 -1.885 -0.690 -1.674 0.225 RESID 49 (G): ----- ----- -2.417 1.037 ----- -0.128 RESID 50 (N): 0.278 -0.006 -2.999 1.325 0.609 0.223 RESID 51 (G): ----- ----- -3.679 -2.018 ----- 1.980 RESID 52 (E): -2.729 -0.168 -3.971 -0.925 0.751 -0.742 RESID 53 (I): 4.772 0.025 -3.655 -1.611 -0.689 0.471 RESID 54 (D): 0.610 -0.353 -4.354 -2.564 -0.043 -0.555 RESID 55 (Q): -5.502 0.448 -2.052 -0.365 -0.507 -0.080 RESID 56 (N): 0.098 0.445 0.549 -1.024 0.440 -0.497 RESID 57 (E): 3.169 0.051 -1.526 -0.682 0.191 0.989 RESID 58 (F): -1.769 -0.297 -3.506 0.293 0.618 0.450 RESID 59 (A): -0.883 -0.104 -1.780 0.151 -0.832 -0.252 RESID 60 (K): 0.611 -0.055 -2.670 0.293 -0.363 -0.547 RESID 61 (F): -0.198 0.167 -1.813 1.350 -0.119 -0.352 RESID 62 (Y): -1.701 0.863 -2.046 1.242 0.326 0.382 RESID 63 (G): 17.040 ----- -2.614 1.427 ----- 0.462 RESID 64 (S): -2.538 0.345 -4.164 2.371 1.246 0.058 RESID 65 (I): -9.101 0.120 -0.420 -1.461 1.432 -1.224 DATA CS_STAT_INFO N RMS: 3.510 ppm Count: 59 Average Difference: -0.071 +/- 3.539 ppm DATA CS_STAT_INFO HA RMS: 0.505 ppm Count: 62 Average Difference: -0.157 +/- 0.484 ppm DATA CS_STAT_INFO C RMS: 2.843 ppm Count: 60 Average Difference: 2.629 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 61 Average Difference: 0.012 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 56 Average Difference: 0.089 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 61 Average Difference: -0.047 +/- 0.612 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.455 3.214 RESID 5 (L): HA 4.210 4.210 4.048 0.162 RESID 5 (L): CA 58.825 58.825 57.241 1.584 RESID 5 (L): CB 42.265 42.265 41.163 1.102 RESID 5 (L): H 7.998 7.998 8.098 -0.100 RESID 6 (F): N 117.996 117.996 120.141 -2.145 RESID 6 (F): HA 3.860 3.860 3.953 -0.093 RESID 6 (F): C 175.520 175.520 176.788 -1.268 RESID 6 (F): CA 63.214 63.214 61.253 1.961 RESID 6 (F): CB 39.018 39.018 38.808 0.210 RESID 6 (F): H 7.276 7.276 7.545 -0.269 RESID 7 (K): N 114.616 114.616 116.679 -2.063 RESID 7 (K): HA 3.961 3.961 3.998 -0.037 RESID 7 (K): C 175.105 175.105 178.122 -3.017 RESID 7 (K): CA 58.770 58.770 58.788 -0.018 RESID 7 (K): CB 32.237 32.237 32.252 -0.015 RESID 7 (K): H 7.523 7.523 7.585 -0.062 RESID 8 (E): N 117.996 117.996 119.006 -1.010 RESID 8 (E): HA 3.860 3.860 4.082 -0.222 RESID 8 (E): C 174.994 174.994 178.339 -3.345 RESID 8 (E): CA 58.259 58.259 58.580 -0.320 RESID 8 (E): CB 29.303 29.303 29.706 -0.403 RESID 8 (E): H 7.276 7.276 7.775 -0.499 RESID 9 (I): N 117.880 117.880 116.440 1.440 RESID 9 (I): HA 3.442 3.442 3.868 -0.426 RESID 9 (I): C 177.620 177.620 176.702 0.918 RESID 9 (I): CA 63.411 63.411 62.611 0.800 RESID 9 (I): CB 37.711 37.711 37.373 0.338 RESID 9 (I): H 7.166 7.166 7.640 -0.474 RESID 10 (D): N 119.154 119.154 121.924 -2.770 RESID 10 (D): HA 3.852 3.852 4.583 -0.731 RESID 10 (D): C 174.446 174.446 177.297 -2.851 RESID 10 (D): CA 52.387 52.387 53.641 -1.254 RESID 10 (D): CB 38.297 38.297 39.151 -0.854 RESID 10 (D): H 7.629 7.629 7.532 0.097 RESID 11 (V): N 124.080 124.080 122.607 1.473 RESID 11 (V): HA 3.810 3.810 3.776 0.034 RESID 11 (V): C 174.883 174.883 176.715 -1.832 RESID 11 (V): CA 64.888 64.888 64.927 -0.039 RESID 11 (V): CB 31.920 31.920 31.129 0.791 RESID 11 (V): H 7.956 7.956 7.819 0.137 RESID 12 (N): N 114.490 114.490 116.475 -1.985 RESID 12 (N): HA 4.760 4.760 4.646 0.114 RESID 12 (N): C 173.671 173.671 176.570 -2.899 RESID 12 (N): CA 51.618 51.618 52.533 -0.915 RESID 12 (N): CB 36.572 36.572 37.319 -0.747 RESID 12 (N): H 7.630 7.630 7.833 -0.203 RESID 13 (G): N 109.255 109.255 108.745 0.510 RESID 13 (G): C 172.031 172.031 174.858 -2.827 RESID 13 (G): CA 46.998 46.998 46.609 0.389 RESID 13 (G): H 7.643 7.643 7.969 -0.326 RESID 14 (D): N 118.441 118.441 119.028 -0.587 RESID 14 (D): HA 4.530 4.530 4.657 -0.127 RESID 14 (D): C 174.877 174.877 177.568 -2.691 RESID 14 (D): CA 52.873 52.873 53.123 -0.250 RESID 14 (D): CB 40.029 40.029 41.334 -1.305 RESID 14 (D): H 7.956 7.956 7.816 0.140 RESID 15 (G): N 118.441 118.441 107.538 10.903 RESID 15 (G): C 169.627 169.627 173.253 -3.626 RESID 15 (G): CA 45.873 45.873 45.813 0.060 RESID 15 (G): H 10.286 10.286 8.806 1.480 RESID 16 (A): N 122.512 122.512 121.414 1.098 RESID 16 (A): HA 4.930 4.930 5.769 -0.839 RESID 16 (A): C 172.696 172.696 175.918 -3.222 RESID 16 (A): CA 49.879 49.879 50.760 -0.881 RESID 16 (A): CB 22.138 22.138 22.681 -0.543 RESID 16 (A): H 7.883 7.883 7.861 0.022 RESID 17 (V): N 124.615 124.615 118.354 6.261 RESID 17 (V): HA 4.940 4.940 4.910 0.030 RESID 17 (V): C 172.461 172.461 175.489 -3.028 RESID 17 (V): CA 60.441 60.441 60.689 -0.248 RESID 17 (V): CB 32.536 32.536 34.661 -2.125 RESID 17 (V): H 9.373 9.373 8.834 0.539 RESID 18 (S): N 125.090 125.090 121.921 3.169 RESID 18 (S): HA 4.970 4.970 5.063 -0.093 RESID 18 (S): C 172.145 172.145 175.870 -3.725 RESID 18 (S): CA 55.641 55.641 57.229 -1.588 RESID 18 (S): CB 66.313 66.313 64.973 1.340 RESID 18 (S): H 8.885 8.885 7.935 0.950 RESID 19 (Y): N 123.319 123.319 120.456 2.863 RESID 19 (Y): HA 4.960 4.960 3.772 1.188 RESID 19 (Y): C 174.218 174.218 177.430 -3.212 RESID 19 (Y): CA 62.398 62.398 61.243 1.155 RESID 19 (Y): CB 36.859 36.859 36.291 0.569 RESID 19 (Y): H 9.180 9.180 7.883 1.297 RESID 20 (E): N 117.323 117.323 118.649 -1.326 RESID 20 (E): HA 4.780 4.780 3.736 1.044 RESID 20 (E): C 177.285 177.285 178.761 -1.476 RESID 20 (E): CA 59.770 59.770 59.153 0.617 RESID 20 (E): CB 28.465 28.465 27.904 0.561 RESID 20 (E): H 8.520 8.520 7.496 1.024 RESID 21 (E): N 120.067 120.067 119.789 0.278 RESID 21 (E): HA 4.780 4.780 3.945 0.835 RESID 21 (E): C 177.617 177.617 178.956 -1.339 RESID 21 (E): CA 58.901 58.901 59.286 -0.385 RESID 21 (E): CB 27.898 27.898 29.285 -1.387 RESID 21 (E): H 7.738 7.738 7.304 0.434 RESID 22 (V): N 122.931 122.931 120.639 2.292 RESID 22 (V): HA 3.500 3.500 3.803 -0.303 RESID 22 (V): C 173.899 173.899 178.231 -4.332 RESID 22 (V): CA 67.530 67.530 66.663 0.867 RESID 22 (V): CB 30.781 30.781 31.069 -0.288 RESID 22 (V): H 8.110 8.110 8.223 -0.113 RESID 23 (K): N 120.609 120.609 118.909 1.700 RESID 23 (K): HA 3.500 3.500 3.997 -0.497 RESID 23 (K): C 175.965 175.965 179.350 -3.385 RESID 23 (K): CA 60.155 60.155 58.967 1.188 RESID 23 (K): CB 31.640 31.640 31.905 -0.265 RESID 23 (K): H 8.613 8.613 7.941 0.672 RESID 24 (A): N 121.619 121.619 122.315 -0.696 RESID 24 (A): HA 4.020 4.020 4.050 -0.030 RESID 24 (A): C 176.843 176.843 178.878 -2.035 RESID 24 (A): CA 54.755 54.755 54.973 -0.218 RESID 24 (A): CB 18.084 18.084 18.333 -0.249 RESID 24 (A): H 8.038 8.038 7.951 0.087 RESID 25 (F): N 118.380 118.380 119.616 -1.236 RESID 25 (F): HA 4.220 4.220 4.116 0.104 RESID 25 (F): C 174.657 174.657 178.029 -3.372 RESID 25 (F): CA 61.143 61.143 61.388 -0.245 RESID 25 (F): CB 39.566 39.566 39.175 0.391 RESID 25 (F): H 7.668 7.668 8.044 -0.376 RESID 26 (V): N 117.975 117.975 118.632 -0.657 RESID 26 (V): HA 3.180 3.180 3.821 -0.641 RESID 26 (V): C 175.212 175.212 177.922 -2.710 RESID 26 (V): CA 66.539 66.539 65.692 0.847 RESID 26 (V): CB 31.406 31.406 31.511 -0.105 RESID 26 (V): H 8.667 8.667 7.982 0.685 RESID 27 (S): N 112.988 112.988 114.835 -1.847 RESID 27 (S): HA 4.900 4.900 4.439 0.461 RESID 27 (S): C 172.256 172.256 174.635 -2.379 RESID 27 (S): CA 60.403 60.403 60.953 -0.550 RESID 27 (S): CB 63.131 63.131 63.313 -0.182 RESID 27 (S): H 8.138 8.138 7.760 0.378 RESID 28 (K): N 119.278 119.278 118.300 0.978 RESID 28 (K): HA 4.060 4.060 4.119 -0.059 RESID 28 (K): C 174.753 174.753 177.312 -2.559 RESID 28 (K): CA 57.899 57.899 57.643 0.256 RESID 28 (K): CB 32.223 32.223 32.469 -0.246 RESID 28 (K): H 7.077 7.077 7.302 -0.225 RESID 29 (K): N 116.136 116.136 116.622 -0.486 RESID 29 (K): HA 4.260 4.260 4.421 -0.161 RESID 29 (K): C 173.137 173.137 176.325 -3.188 RESID 29 (K): CA 55.008 55.008 56.635 -1.627 RESID 29 (K): CB 33.689 33.689 34.183 -0.494 RESID 29 (K): H 7.452 7.452 7.972 -0.520 RESID 30 (R): N 116.823 116.823 116.287 0.536 RESID 30 (R): HA 4.470 4.470 4.455 0.015 RESID 30 (R): C 169.632 169.632 173.392 -3.760 RESID 30 (R): CA 54.380 54.380 55.272 -0.892 RESID 30 (R): CB 31.072 31.072 31.507 -0.435 RESID 30 (R): H 8.079 8.079 7.536 0.543 RESID 31 (A): N 121.111 121.111 123.050 -1.939 RESID 31 (A): HA 4.460 4.460 4.776 -0.316 RESID 31 (A): C 175.120 175.120 176.841 -1.721 RESID 31 (A): CA 50.997 50.997 51.422 -0.425 RESID 31 (A): CB 18.095 18.095 18.782 -0.687 RESID 31 (A): H 7.929 7.929 8.364 -0.435 RESID 32 (I): N 123.829 123.829 120.484 3.345 RESID 32 (I): HA 4.390 4.390 4.475 -0.085 RESID 32 (I): C 173.398 173.398 174.747 -1.349 RESID 32 (I): CA 61.031 61.031 60.717 0.314 RESID 32 (I): CB 37.165 37.165 39.645 -2.480 RESID 32 (I): H 8.552 8.552 8.053 0.499 RESID 33 (K): N 130.536 130.536 127.407 3.129 RESID 33 (K): HA 4.020 4.020 4.396 -0.376 RESID 33 (K): C 174.009 174.009 175.800 -1.791 RESID 33 (K): CA 56.641 56.641 56.172 0.469 RESID 33 (K): CB 37.410 37.410 32.420 4.990 RESID 33 (K): H 9.444 9.444 8.474 0.970 RESID 34 (N): N 120.119 120.119 125.685 -5.566 RESID 34 (N): HA 4.780 4.780 4.978 -0.198 RESID 34 (N): C 171.824 171.824 175.306 -3.482 RESID 34 (N): CA 51.003 51.003 52.776 -1.773 RESID 34 (N): CB 38.288 38.288 40.746 -2.458 RESID 34 (N): H 8.724 8.724 8.548 0.176 RESID 35 (E): N 124.613 124.613 124.559 0.054 RESID 35 (E): HA 4.290 4.290 4.095 0.195 RESID 35 (E): C 174.770 174.770 177.726 -2.956 RESID 35 (E): CA 59.307 59.307 59.536 -0.229 RESID 35 (E): CB 28.756 28.756 29.288 -0.532 RESID 35 (E): H 8.860 8.860 8.930 -0.070 RESID 36 (Q): N 118.117 118.117 120.371 -2.254 RESID 36 (Q): HA 4.780 4.780 4.172 0.608 RESID 36 (Q): C 176.083 176.083 178.401 -2.318 RESID 36 (Q): CA 59.141 59.141 58.444 0.697 RESID 36 (Q): CB 27.596 27.596 28.483 -0.887 RESID 36 (Q): H 8.346 8.346 8.368 -0.022 RESID 37 (L): N 119.945 119.945 121.171 -1.226 RESID 37 (L): HA 4.100 4.100 4.123 -0.023 RESID 37 (L): C 175.096 175.096 178.633 -3.537 RESID 37 (L): CA 57.387 57.387 57.849 -0.462 RESID 37 (L): CB 41.203 41.203 41.435 -0.232 RESID 37 (L): H 7.469 7.469 8.196 -0.727 RESID 38 (L): N 119.102 119.102 119.315 -0.213 RESID 38 (L): HA 4.130 4.130 3.992 0.138 RESID 38 (L): C 175.531 175.531 178.956 -3.425 RESID 38 (L): CA 57.873 57.873 58.421 -0.548 RESID 38 (L): CB 40.865 40.865 41.072 -0.206 RESID 38 (L): H 7.110 7.110 7.787 -0.677 RESID 39 (Q): N 118.022 118.022 118.969 -0.947 RESID 39 (Q): HA 3.930 3.930 4.152 -0.222 RESID 39 (Q): C 175.315 175.315 178.900 -3.585 RESID 39 (Q): CA 59.511 59.511 58.728 0.783 RESID 39 (Q): CB 27.894 27.894 28.440 -0.546 RESID 39 (Q): H 8.579 8.579 7.681 0.898 RESID 40 (L): N 120.372 120.372 120.692 -0.320 RESID 40 (L): HA 3.940 3.940 4.011 -0.071 RESID 40 (L): C 176.514 176.514 179.233 -2.719 RESID 40 (L): CA 57.627 57.627 58.060 -0.433 RESID 40 (L): CB 42.048 42.048 42.117 -0.069 RESID 40 (L): H 7.890 7.890 8.253 -0.363 RESID 41 (I): N 120.723 120.723 119.574 1.149 RESID 41 (I): HA 4.140 4.140 3.741 0.399 RESID 41 (I): C 174.220 174.220 177.669 -3.449 RESID 41 (I): CA 66.019 66.019 64.445 1.574 RESID 41 (I): CB 38.279 38.279 37.889 0.390 RESID 41 (I): H 8.106 8.106 8.536 -0.430 RESID 42 (F): N 119.850 119.850 122.018 -2.168 RESID 42 (F): HA 4.780 4.780 4.048 0.732 RESID 42 (F): C 173.670 173.670 177.075 -3.405 RESID 42 (F): CA 62.896 62.896 61.327 1.569 RESID 42 (F): CB 40.018 40.018 38.713 1.305 RESID 42 (F): H 8.695 8.695 8.250 0.445 RESID 43 (K): N 115.976 115.976 117.896 -1.920 RESID 43 (K): HA 4.020 4.020 3.592 0.428 RESID 43 (K): C 175.313 175.313 177.797 -2.484 RESID 43 (K): CA 58.890 58.890 58.487 0.403 RESID 43 (K): CB 32.519 32.519 32.261 0.258 RESID 43 (K): H 8.405 8.405 7.642 0.763 RESID 44 (S): N 112.481 112.481 113.560 -1.079 RESID 44 (S): HA 4.100 4.100 4.122 -0.022 RESID 44 (S): C 172.469 172.469 175.875 -3.406 RESID 44 (S): CA 61.017 61.017 61.093 -0.076 RESID 44 (S): CB 63.450 63.450 63.850 -0.400 RESID 44 (S): H 7.492 7.492 7.746 -0.254 RESID 45 (I): N 120.793 120.793 118.218 2.575 RESID 45 (I): HA 3.560 3.560 2.264 1.296 RESID 45 (I): C 174.535 174.535 175.585 -1.050 RESID 45 (I): CA 62.775 62.775 63.130 -0.355 RESID 45 (I): CB 37.979 37.979 38.212 -0.233 RESID 45 (I): H 7.407 7.407 7.721 -0.314 RESID 46 (D): N 118.226 118.226 119.468 -1.242 RESID 46 (D): HA 4.400 4.400 4.420 -0.020 RESID 46 (D): C 173.226 173.226 175.831 -2.605 RESID 46 (D): CA 52.245 52.245 53.809 -1.565 RESID 46 (D): CB 38.032 38.032 41.562 -3.530 RESID 46 (D): H 7.343 7.343 7.439 -0.096 RESID 47 (A): N 130.084 130.084 128.515 1.569 RESID 47 (A): HA 4.390 4.390 3.938 0.452 RESID 47 (A): C 176.299 176.299 177.878 -1.579 RESID 47 (A): CA 54.566 54.566 54.327 0.239 RESID 47 (A): CB 19.220 19.220 19.287 -0.067 RESID 47 (A): H 7.742 7.742 8.479 -0.737 RESID 48 (D): N 113.283 113.283 113.541 -0.258 RESID 48 (D): HA 4.600 4.600 4.612 -0.012 RESID 48 (D): C 175.111 175.111 177.004 -1.893 RESID 48 (D): CA 52.510 52.510 53.213 -0.703 RESID 48 (D): CB 39.439 39.439 41.123 -1.684 RESID 48 (D): H 8.038 8.038 7.819 0.219 RESID 49 (G): C 172.256 172.256 174.646 -2.390 RESID 49 (G): CA 46.734 46.734 45.703 1.031 RESID 49 (G): H 7.775 7.775 7.947 -0.172 RESID 50 (N): N 119.017 119.017 118.728 0.289 RESID 50 (N): HA 4.630 4.630 4.630 -0.000 RESID 50 (N): C 173.670 173.670 176.663 -2.993 RESID 50 (N): CA 52.376 52.376 51.047 1.329 RESID 50 (N): CB 37.412 37.412 36.811 0.601 RESID 50 (N): H 8.155 8.155 7.915 0.240 RESID 51 (G): C 169.963 169.963 173.648 -3.685 RESID 51 (G): CA 45.237 45.237 47.247 -2.010 RESID 51 (G): H 10.668 10.668 8.671 1.997 RESID 52 (E): N 116.254 116.254 118.966 -2.712 RESID 52 (E): HA 4.960 4.960 5.091 -0.131 RESID 52 (E): C 171.378 171.378 175.315 -3.937 RESID 52 (E): CA 53.307 53.307 54.288 -0.982 RESID 52 (E): CB 33.081 33.081 32.329 0.752 RESID 52 (E): H 7.579 7.579 8.310 -0.731 RESID 53 (I): N 126.770 126.770 121.935 4.835 RESID 53 (I): HA 4.980 4.980 5.002 -0.022 RESID 53 (I): C 172.922 172.922 176.493 -3.571 RESID 53 (I): CA 59.646 59.646 61.119 -1.473 RESID 53 (I): CB 38.017 38.017 38.893 -0.876 RESID 53 (I): H 9.661 9.661 9.143 0.518 RESID 54 (D): N 128.225 128.225 127.189 1.036 RESID 54 (D): HA 4.910 4.910 5.225 -0.315 RESID 54 (D): C 173.562 173.562 178.109 -4.547 RESID 54 (D): CA 51.892 51.892 53.523 -1.631 RESID 54 (D): CB 41.900 41.900 41.692 0.208 RESID 54 (D): H 8.771 8.771 9.311 -0.540 RESID 55 (Q): N 116.090 116.090 120.749 -4.659 RESID 55 (Q): HA 3.340 3.340 2.534 0.806 RESID 55 (Q): C 175.643 175.643 177.603 -1.960 RESID 55 (Q): CA 59.645 59.645 59.573 0.072 RESID 55 (Q): CB 27.897 27.897 28.203 -0.306 RESID 55 (Q): H 8.563 8.563 8.543 0.020 RESID 56 (N): N 119.830 119.830 119.496 0.334 RESID 56 (N): HA 4.770 4.770 4.350 0.420 RESID 56 (N): C 178.242 178.242 177.683 0.559 RESID 56 (N): CA 55.887 55.887 56.184 -0.297 RESID 56 (N): CB 38.263 38.263 37.524 0.739 RESID 56 (N): H 8.205 8.205 8.674 -0.469 RESID 57 (E): N 123.242 123.242 120.218 3.024 RESID 57 (E): HA 4.010 4.010 3.983 0.027 RESID 57 (E): C 177.498 177.498 179.084 -1.586 RESID 57 (E): CA 58.640 58.640 59.343 -0.703 RESID 57 (E): CB 29.624 29.624 29.404 0.220 RESID 57 (E): H 9.079 9.079 8.103 0.976 RESID 58 (F): N 119.057 119.057 120.710 -1.653 RESID 58 (F): HA 4.030 4.030 4.353 -0.323 RESID 58 (F): C 173.784 173.784 177.339 -3.555 RESID 58 (F): CA 61.744 61.744 61.516 0.228 RESID 58 (F): CB 39.581 39.581 39.032 0.549 RESID 58 (F): H 8.795 8.795 8.136 0.659 RESID 59 (A): N 120.919 120.919 121.876 -0.957 RESID 59 (A): HA 3.960 3.960 4.307 -0.347 RESID 59 (A): C 177.602 177.602 179.433 -1.831 RESID 59 (A): CA 54.928 54.928 54.687 0.241 RESID 59 (A): CB 17.791 17.791 18.421 -0.630 RESID 59 (A): H 8.158 8.158 8.135 0.023 RESID 60 (K): N 116.767 116.767 117.120 -0.353 RESID 60 (K): HA 4.050 4.050 4.152 -0.102 RESID 60 (K): C 175.309 175.309 178.264 -2.955 RESID 60 (K): CA 58.274 58.274 57.861 0.412 RESID 60 (K): CB 32.221 32.221 32.344 -0.123 RESID 60 (K): H 7.554 7.554 7.954 -0.400 RESID 61 (F): N 118.086 118.086 120.110 -2.024 RESID 61 (F): HA 4.490 4.490 4.316 0.174 RESID 61 (F): C 173.559 173.559 175.118 -1.559 RESID 61 (F): CA 58.521 58.521 57.271 1.250 RESID 61 (F): CB 40.039 40.039 39.754 0.285 RESID 61 (F): H 7.231 7.231 7.767 -0.536 RESID 62 (Y): N 120.802 120.802 122.876 -2.074 RESID 62 (Y): HA 4.470 4.470 3.774 0.696 RESID 62 (Y): C 173.559 173.559 175.948 -2.389 RESID 62 (Y): CA 60.888 60.888 59.810 1.078 RESID 62 (Y): CB 38.274 38.274 38.107 0.167 RESID 62 (Y): H 8.301 8.301 8.029 0.272 RESID 63 (G): N 132.741 132.741 115.907 16.834 RESID 63 (G): C 172.799 172.799 174.676 -1.877 RESID 63 (G): CA 46.252 46.252 44.927 1.325 RESID 63 (G): H 8.293 8.293 7.894 0.399 RESID 64 (S): N 115.064 115.064 115.756 -0.692 RESID 64 (S): HA 4.780 4.780 4.558 0.222 RESID 64 (S): C 170.939 170.939 175.535 -4.596 RESID 64 (S): CA 60.525 60.525 57.450 3.075 RESID 64 (S): CB 63.430 63.430 63.079 0.351 RESID 64 (S): H 7.833 7.833 7.799 0.034 RESID 65 (I): N 112.928 112.928 121.100 -8.172 RESID 65 (I): HA 4.260 4.260 4.177 0.083 RESID 65 (I): C 175.695 175.695 176.337 -0.642 RESID 65 (I): CA 59.752 59.752 61.057 -1.305 RESID 65 (I): CB 39.722 39.722 37.212 2.510 RESID 65 (I): H 6.935 6.935 7.695 -0.760 N HA C CA CB H RESID 6 (F): -2.145 -0.093 -1.268 1.961 0.210 -0.269 RESID 7 (K): -2.063 -0.037 -3.017 -0.018 -0.015 -0.062 RESID 8 (E): -1.010 -0.222 -3.345 -0.320 -0.403 -0.499 RESID 9 (I): 1.440 -0.426 0.918 0.800 0.338 -0.474 RESID 10 (D): -2.770 -0.731 -2.851 -1.254 -0.854 0.097 RESID 11 (V): 1.473 0.034 -1.832 -0.039 0.791 0.137 RESID 12 (N): -1.985 0.114 -2.899 -0.915 -0.747 -0.203 RESID 13 (G): 0.510 ----- -2.827 0.389 ----- -0.326 RESID 14 (D): -0.587 -0.127 -2.691 -0.250 -1.305 0.140 RESID 15 (G): 10.903 ----- -3.626 0.060 ----- 1.480 RESID 16 (A): 1.098 -0.839 -3.222 -0.881 -0.543 0.022 RESID 17 (V): 6.261 0.030 -3.028 -0.248 -2.125 0.539 RESID 18 (S): 3.169 -0.093 -3.725 -1.588 1.340 0.950 RESID 19 (Y): 2.863 1.188 -3.212 1.155 0.569 1.297 RESID 20 (E): -1.326 1.044 -1.476 0.617 0.561 1.024 RESID 21 (E): 0.278 0.835 -1.339 -0.385 -1.387 0.434 RESID 22 (V): 2.292 -0.303 -4.332 0.867 -0.288 -0.113 RESID 23 (K): 1.700 -0.497 -3.385 1.188 -0.265 0.672 RESID 24 (A): -0.696 -0.030 -2.035 -0.218 -0.249 0.087 RESID 25 (F): -1.236 0.104 -3.372 -0.245 0.391 -0.376 RESID 26 (V): -0.657 -0.641 -2.710 0.847 -0.105 0.685 RESID 27 (S): -1.847 0.461 -2.379 -0.550 -0.182 0.378 RESID 28 (K): 0.978 -0.059 -2.559 0.256 -0.246 -0.225 RESID 29 (K): -0.486 -0.161 -3.188 -1.627 -0.494 -0.520 RESID 30 (R): 0.536 0.015 -3.760 -0.892 -0.435 0.543 RESID 31 (A): -1.939 -0.316 -1.721 -0.425 -0.687 -0.435 RESID 32 (I): 3.345 -0.085 -1.349 0.314 -2.480 0.499 RESID 33 (K): 3.129 -0.376 -1.791 0.469 4.990 0.970 RESID 34 (N): -5.566 -0.198 -3.482 -1.773 -2.458 0.176 RESID 35 (E): 0.054 0.195 -2.956 -0.229 -0.532 -0.070 RESID 36 (Q): -2.254 0.608 -2.318 0.697 -0.887 -0.022 RESID 37 (L): -1.226 -0.023 -3.537 -0.462 -0.232 -0.727 RESID 38 (L): -0.213 0.138 -3.425 -0.548 -0.206 -0.677 RESID 39 (Q): -0.947 -0.222 -3.585 0.783 -0.546 0.898 RESID 40 (L): -0.320 -0.071 -2.719 -0.433 -0.069 -0.363 RESID 41 (I): 1.149 0.399 -3.449 1.574 0.390 -0.430 RESID 42 (F): -2.168 0.732 -3.405 1.569 1.305 0.445 RESID 43 (K): -1.920 0.428 -2.484 0.403 0.258 0.763 RESID 44 (S): -1.079 -0.022 -3.406 -0.076 -0.400 -0.254 RESID 45 (I): 2.575 1.296 -1.050 -0.355 -0.233 -0.314 RESID 46 (D): -1.242 -0.020 -2.605 -1.565 -3.530 -0.096 RESID 47 (A): 1.569 0.452 -1.579 0.239 -0.067 -0.737 RESID 48 (D): -0.258 -0.012 -1.893 -0.703 -1.684 0.219 RESID 49 (G): ----- ----- -2.390 1.031 ----- -0.172 RESID 50 (N): 0.289 -0.000 -2.993 1.329 0.601 0.240 RESID 51 (G): ----- ----- -3.685 -2.010 ----- 1.997 RESID 52 (E): -2.712 -0.131 -3.937 -0.982 0.752 -0.731 RESID 53 (I): 4.835 -0.022 -3.571 -1.473 -0.876 0.518 RESID 54 (D): 1.036 -0.315 -4.547 -1.631 0.208 -0.540 RESID 55 (Q): -4.659 0.806 -1.960 0.072 -0.306 0.020 RESID 56 (N): 0.334 0.420 0.559 -0.297 0.739 -0.469 RESID 57 (E): 3.024 0.027 -1.586 -0.703 0.220 0.976 RESID 58 (F): -1.653 -0.323 -3.555 0.228 0.549 0.659 RESID 59 (A): -0.957 -0.347 -1.831 0.241 -0.630 0.023 RESID 60 (K): -0.353 -0.102 -2.955 0.412 -0.123 -0.400 RESID 61 (F): -2.024 0.174 -1.559 1.250 0.285 -0.536 RESID 62 (Y): -2.074 0.696 -2.389 1.078 0.167 0.272 RESID 63 (G): 16.834 ----- -1.877 1.325 ----- 0.399 RESID 64 (S): -0.692 0.222 -4.596 3.075 0.351 0.034 RESID 65 (I): -8.172 0.083 -0.642 -1.305 2.510 -0.760 DATA CS_STAT_INFO N RMS: 3.547 ppm Count: 59 Average Difference: -0.265 +/- 3.567 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 62 Average Difference: -0.143 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 2.840 ppm Count: 60 Average Difference: 2.624 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 61 Average Difference: -0.023 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 56 Average Difference: 0.124 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 61 Average Difference: -0.110 +/- 0.595 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.178 3.491 RESID 5 (L): HA 4.210 4.210 4.011 0.200 RESID 5 (L): CA 58.825 58.825 56.849 1.976 RESID 5 (L): CB 42.265 42.265 41.003 1.262 RESID 5 (L): H 7.998 7.998 7.958 0.040 RESID 6 (F): N 117.996 117.996 120.133 -2.137 RESID 6 (F): HA 3.860 3.860 4.006 -0.146 RESID 6 (F): C 175.520 175.520 177.138 -1.618 RESID 6 (F): CA 63.214 63.214 61.577 1.637 RESID 6 (F): CB 39.018 39.018 38.772 0.246 RESID 6 (F): H 7.276 7.276 8.203 -0.927 RESID 7 (K): N 114.616 114.616 117.539 -2.923 RESID 7 (K): HA 3.961 3.961 3.931 0.030 RESID 7 (K): C 175.105 175.105 178.217 -3.112 RESID 7 (K): CA 58.770 58.770 57.939 0.831 RESID 7 (K): CB 32.237 32.237 31.868 0.369 RESID 7 (K): H 7.523 7.523 7.634 -0.111 RESID 8 (E): N 117.996 117.996 118.780 -0.784 RESID 8 (E): HA 3.860 3.860 4.043 -0.183 RESID 8 (E): C 174.994 174.994 178.398 -3.404 RESID 8 (E): CA 58.259 58.259 58.840 -0.581 RESID 8 (E): CB 29.303 29.303 30.001 -0.698 RESID 8 (E): H 7.276 7.276 7.825 -0.549 RESID 9 (I): N 117.880 117.880 116.233 1.647 RESID 9 (I): HA 3.442 3.442 3.710 -0.268 RESID 9 (I): C 177.620 177.620 176.619 1.001 RESID 9 (I): CA 63.411 63.411 62.118 1.293 RESID 9 (I): CB 37.711 37.711 36.904 0.807 RESID 9 (I): H 7.166 7.166 7.588 -0.422 RESID 10 (D): N 119.154 119.154 121.784 -2.630 RESID 10 (D): HA 3.852 3.852 4.677 -0.825 RESID 10 (D): C 174.446 174.446 177.104 -2.658 RESID 10 (D): CA 52.387 52.387 53.662 -1.275 RESID 10 (D): CB 38.297 38.297 39.148 -0.851 RESID 10 (D): H 7.629 7.629 7.457 0.172 RESID 11 (V): N 124.080 124.080 123.607 0.473 RESID 11 (V): HA 3.810 3.810 3.722 0.088 RESID 11 (V): C 174.883 174.883 176.635 -1.752 RESID 11 (V): CA 64.888 64.888 64.913 -0.025 RESID 11 (V): CB 31.920 31.920 31.714 0.206 RESID 11 (V): H 7.956 7.956 7.803 0.153 RESID 12 (N): N 114.490 114.490 116.760 -2.270 RESID 12 (N): HA 4.760 4.760 4.647 0.113 RESID 12 (N): C 173.671 173.671 176.586 -2.915 RESID 12 (N): CA 51.618 51.618 52.559 -0.941 RESID 12 (N): CB 36.572 36.572 37.246 -0.674 RESID 12 (N): H 7.630 7.630 7.887 -0.257 RESID 13 (G): N 109.255 109.255 109.193 0.062 RESID 13 (G): C 172.031 172.031 175.225 -3.194 RESID 13 (G): CA 46.998 46.998 46.570 0.428 RESID 13 (G): H 7.643 7.643 8.130 -0.487 RESID 14 (D): N 118.441 118.441 118.828 -0.387 RESID 14 (D): HA 4.530 4.530 4.623 -0.093 RESID 14 (D): C 174.877 174.877 177.511 -2.634 RESID 14 (D): CA 52.873 52.873 53.410 -0.537 RESID 14 (D): CB 40.029 40.029 41.468 -1.440 RESID 14 (D): H 7.956 7.956 7.889 0.067 RESID 15 (G): N 118.441 118.441 107.314 11.127 RESID 15 (G): C 169.627 169.627 173.285 -3.658 RESID 15 (G): CA 45.873 45.873 45.857 0.016 RESID 15 (G): H 10.286 10.286 8.777 1.509 RESID 16 (A): N 122.512 122.512 121.733 0.779 RESID 16 (A): HA 4.930 4.930 5.748 -0.818 RESID 16 (A): C 172.696 172.696 176.106 -3.410 RESID 16 (A): CA 49.879 49.879 50.827 -0.948 RESID 16 (A): CB 22.138 22.138 22.373 -0.235 RESID 16 (A): H 7.883 7.883 7.699 0.184 RESID 17 (V): N 124.615 124.615 118.400 6.215 RESID 17 (V): HA 4.940 4.940 4.826 0.114 RESID 17 (V): C 172.461 172.461 175.277 -2.816 RESID 17 (V): CA 60.441 60.441 60.085 0.356 RESID 17 (V): CB 32.536 32.536 34.360 -1.824 RESID 17 (V): H 9.373 9.373 8.828 0.545 RESID 18 (S): N 125.090 125.090 122.121 2.969 RESID 18 (S): HA 4.970 4.970 5.072 -0.102 RESID 18 (S): C 172.145 172.145 176.033 -3.888 RESID 18 (S): CA 55.641 55.641 57.427 -1.786 RESID 18 (S): CB 66.313 66.313 64.796 1.517 RESID 18 (S): H 8.885 8.885 8.540 0.345 RESID 19 (Y): N 123.319 123.319 119.790 3.529 RESID 19 (Y): HA 4.960 4.960 3.788 1.172 RESID 19 (Y): C 174.218 174.218 177.447 -3.229 RESID 19 (Y): CA 62.398 62.398 60.995 1.403 RESID 19 (Y): CB 36.859 36.859 36.485 0.374 RESID 19 (Y): H 9.180 9.180 7.922 1.258 RESID 20 (E): N 117.323 117.323 119.614 -2.291 RESID 20 (E): HA 4.780 4.780 3.802 0.978 RESID 20 (E): C 177.285 177.285 178.806 -1.521 RESID 20 (E): CA 59.770 59.770 59.505 0.265 RESID 20 (E): CB 28.465 28.465 28.339 0.126 RESID 20 (E): H 8.520 8.520 7.383 1.137 RESID 21 (E): N 120.067 120.067 119.237 0.830 RESID 21 (E): HA 4.780 4.780 4.000 0.780 RESID 21 (E): C 177.617 177.617 178.998 -1.381 RESID 21 (E): CA 58.901 58.901 59.511 -0.611 RESID 21 (E): CB 27.898 27.898 29.076 -1.178 RESID 21 (E): H 7.738 7.738 7.848 -0.110 RESID 22 (V): N 122.931 122.931 120.657 2.274 RESID 22 (V): HA 3.500 3.500 3.505 -0.005 RESID 22 (V): C 173.899 173.899 178.110 -4.211 RESID 22 (V): CA 67.530 67.530 66.827 0.703 RESID 22 (V): CB 30.781 30.781 31.189 -0.408 RESID 22 (V): H 8.110 8.110 8.416 -0.306 RESID 23 (K): N 120.609 120.609 118.809 1.800 RESID 23 (K): HA 3.500 3.500 4.006 -0.506 RESID 23 (K): C 175.965 175.965 179.165 -3.200 RESID 23 (K): CA 60.155 60.155 58.730 1.425 RESID 23 (K): CB 31.640 31.640 31.921 -0.281 RESID 23 (K): H 8.613 8.613 7.754 0.859 RESID 24 (A): N 121.619 121.619 122.798 -1.179 RESID 24 (A): HA 4.020 4.020 4.148 -0.128 RESID 24 (A): C 176.843 176.843 179.645 -2.802 RESID 24 (A): CA 54.755 54.755 55.100 -0.345 RESID 24 (A): CB 18.084 18.084 18.430 -0.346 RESID 24 (A): H 8.038 8.038 7.973 0.065 RESID 25 (F): N 118.380 118.380 118.057 0.323 RESID 25 (F): HA 4.220 4.220 4.143 0.077 RESID 25 (F): C 174.657 174.657 178.600 -3.943 RESID 25 (F): CA 61.143 61.143 60.317 0.826 RESID 25 (F): CB 39.566 39.566 38.420 1.146 RESID 25 (F): H 7.668 7.668 8.632 -0.964 RESID 26 (V): N 117.975 117.975 118.975 -1.000 RESID 26 (V): HA 3.180 3.180 3.843 -0.663 RESID 26 (V): C 175.212 175.212 178.310 -3.098 RESID 26 (V): CA 66.539 66.539 65.311 1.228 RESID 26 (V): CB 31.406 31.406 31.013 0.393 RESID 26 (V): H 8.667 8.667 7.908 0.759 RESID 27 (S): N 112.988 112.988 115.829 -2.841 RESID 27 (S): HA 4.900 4.900 4.518 0.382 RESID 27 (S): C 172.256 172.256 175.301 -3.045 RESID 27 (S): CA 60.403 60.403 60.909 -0.506 RESID 27 (S): CB 63.131 63.131 63.128 0.003 RESID 27 (S): H 8.138 8.138 7.813 0.325 RESID 28 (K): N 119.278 119.278 119.642 -0.364 RESID 28 (K): HA 4.060 4.060 4.154 -0.094 RESID 28 (K): C 174.753 174.753 177.189 -2.436 RESID 28 (K): CA 57.899 57.899 58.100 -0.201 RESID 28 (K): CB 32.223 32.223 32.764 -0.541 RESID 28 (K): H 7.077 7.077 7.397 -0.320 RESID 29 (K): N 116.136 116.136 116.589 -0.453 RESID 29 (K): HA 4.260 4.260 4.411 -0.151 RESID 29 (K): C 173.137 173.137 176.283 -3.146 RESID 29 (K): CA 55.008 55.008 56.588 -1.580 RESID 29 (K): CB 33.689 33.689 34.080 -0.391 RESID 29 (K): H 7.452 7.452 7.985 -0.533 RESID 30 (R): N 116.823 116.823 116.454 0.369 RESID 30 (R): HA 4.470 4.470 4.486 -0.016 RESID 30 (R): C 169.632 169.632 173.673 -4.041 RESID 30 (R): CA 54.380 54.380 55.441 -1.061 RESID 30 (R): CB 31.072 31.072 31.833 -0.761 RESID 30 (R): H 8.079 8.079 7.463 0.616 RESID 31 (A): N 121.111 121.111 123.167 -2.056 RESID 31 (A): HA 4.460 4.460 4.770 -0.310 RESID 31 (A): C 175.120 175.120 176.539 -1.419 RESID 31 (A): CA 50.997 50.997 51.428 -0.431 RESID 31 (A): CB 18.095 18.095 18.885 -0.790 RESID 31 (A): H 7.929 7.929 8.393 -0.464 RESID 32 (I): N 123.829 123.829 124.206 -0.377 RESID 32 (I): HA 4.390 4.390 4.333 0.057 RESID 32 (I): C 173.398 173.398 174.712 -1.314 RESID 32 (I): CA 61.031 61.031 60.962 0.069 RESID 32 (I): CB 37.165 37.165 39.730 -2.565 RESID 32 (I): H 8.552 8.552 8.461 0.091 RESID 33 (K): N 130.536 130.536 128.082 2.454 RESID 33 (K): HA 4.020 4.020 4.419 -0.399 RESID 33 (K): C 174.009 174.009 175.610 -1.601 RESID 33 (K): CA 56.641 56.641 56.207 0.434 RESID 33 (K): CB 37.410 37.410 32.547 4.863 RESID 33 (K): H 9.444 9.444 8.503 0.941 RESID 34 (N): N 120.119 120.119 124.746 -4.627 RESID 34 (N): HA 4.780 4.780 4.912 -0.132 RESID 34 (N): C 171.824 171.824 175.063 -3.239 RESID 34 (N): CA 51.003 51.003 52.202 -1.199 RESID 34 (N): CB 38.288 38.288 39.904 -1.616 RESID 34 (N): H 8.724 8.724 8.610 0.114 RESID 35 (E): N 124.613 124.613 124.645 -0.032 RESID 35 (E): HA 4.290 4.290 4.056 0.234 RESID 35 (E): C 174.770 174.770 177.458 -2.688 RESID 35 (E): CA 59.307 59.307 59.939 -0.632 RESID 35 (E): CB 28.756 28.756 29.825 -1.069 RESID 35 (E): H 8.860 8.860 8.844 0.016 RESID 36 (Q): N 118.117 118.117 120.073 -1.956 RESID 36 (Q): HA 4.780 4.780 4.176 0.604 RESID 36 (Q): C 176.083 176.083 178.627 -2.544 RESID 36 (Q): CA 59.141 59.141 58.712 0.429 RESID 36 (Q): CB 27.596 27.596 28.498 -0.902 RESID 36 (Q): H 8.346 8.346 8.363 -0.017 RESID 37 (L): N 119.945 119.945 121.141 -1.196 RESID 37 (L): HA 4.100 4.100 4.120 -0.020 RESID 37 (L): C 175.096 175.096 178.665 -3.569 RESID 37 (L): CA 57.387 57.387 57.835 -0.448 RESID 37 (L): CB 41.203 41.203 41.439 -0.236 RESID 37 (L): H 7.469 7.469 8.193 -0.724 RESID 38 (L): N 119.102 119.102 119.332 -0.230 RESID 38 (L): HA 4.130 4.130 3.959 0.171 RESID 38 (L): C 175.531 175.531 178.965 -3.434 RESID 38 (L): CA 57.873 57.873 58.389 -0.516 RESID 38 (L): CB 40.865 40.865 41.084 -0.219 RESID 38 (L): H 7.110 7.110 7.782 -0.672 RESID 39 (Q): N 118.022 118.022 118.698 -0.676 RESID 39 (Q): HA 3.930 3.930 4.092 -0.162 RESID 39 (Q): C 175.315 175.315 178.841 -3.526 RESID 39 (Q): CA 59.511 59.511 59.281 0.230 RESID 39 (Q): CB 27.894 27.894 28.669 -0.776 RESID 39 (Q): H 8.579 8.579 7.652 0.927 RESID 40 (L): N 120.372 120.372 120.859 -0.487 RESID 40 (L): HA 3.940 3.940 4.005 -0.065 RESID 40 (L): C 176.514 176.514 179.259 -2.745 RESID 40 (L): CA 57.627 57.627 58.046 -0.419 RESID 40 (L): CB 42.048 42.048 42.172 -0.124 RESID 40 (L): H 7.890 7.890 8.224 -0.334 RESID 41 (I): N 120.723 120.723 119.567 1.156 RESID 41 (I): HA 4.140 4.140 3.724 0.416 RESID 41 (I): C 174.220 174.220 177.601 -3.381 RESID 41 (I): CA 66.019 66.019 64.513 1.506 RESID 41 (I): CB 38.279 38.279 37.926 0.353 RESID 41 (I): H 8.106 8.106 8.523 -0.417 RESID 42 (F): N 119.850 119.850 121.909 -2.059 RESID 42 (F): HA 4.780 4.780 4.001 0.779 RESID 42 (F): C 173.670 173.670 177.040 -3.370 RESID 42 (F): CA 62.896 62.896 61.550 1.346 RESID 42 (F): CB 40.018 40.018 38.741 1.277 RESID 42 (F): H 8.695 8.695 8.288 0.407 RESID 43 (K): N 115.976 115.976 117.991 -2.015 RESID 43 (K): HA 4.020 4.020 3.624 0.396 RESID 43 (K): C 175.313 175.313 177.821 -2.508 RESID 43 (K): CA 58.890 58.890 58.702 0.188 RESID 43 (K): CB 32.519 32.519 32.333 0.187 RESID 43 (K): H 8.405 8.405 7.647 0.758 RESID 44 (S): N 112.481 112.481 113.763 -1.282 RESID 44 (S): HA 4.100 4.100 4.149 -0.049 RESID 44 (S): C 172.469 172.469 175.777 -3.308 RESID 44 (S): CA 61.017 61.017 60.984 0.032 RESID 44 (S): CB 63.450 63.450 63.748 -0.298 RESID 44 (S): H 7.492 7.492 7.704 -0.212 RESID 45 (I): N 120.793 120.793 118.650 2.143 RESID 45 (I): HA 3.560 3.560 2.028 1.532 RESID 45 (I): C 174.535 174.535 175.623 -1.088 RESID 45 (I): CA 62.775 62.775 63.378 -0.603 RESID 45 (I): CB 37.979 37.979 38.120 -0.141 RESID 45 (I): H 7.407 7.407 7.740 -0.333 RESID 46 (D): N 118.226 118.226 118.759 -0.533 RESID 46 (D): HA 4.400 4.400 4.364 0.036 RESID 46 (D): C 173.226 173.226 175.780 -2.554 RESID 46 (D): CA 52.245 52.245 53.799 -1.554 RESID 46 (D): CB 38.032 38.032 41.246 -3.214 RESID 46 (D): H 7.343 7.343 7.336 0.007 RESID 47 (A): N 130.084 130.084 129.327 0.757 RESID 47 (A): HA 4.390 4.390 3.965 0.425 RESID 47 (A): C 176.299 176.299 177.931 -1.632 RESID 47 (A): CA 54.566 54.566 54.232 0.334 RESID 47 (A): CB 19.220 19.220 19.432 -0.212 RESID 47 (A): H 7.742 7.742 8.453 -0.711 RESID 48 (D): N 113.283 113.283 113.532 -0.249 RESID 48 (D): HA 4.600 4.600 4.605 -0.005 RESID 48 (D): C 175.111 175.111 177.001 -1.890 RESID 48 (D): CA 52.510 52.510 53.201 -0.691 RESID 48 (D): CB 39.439 39.439 41.109 -1.670 RESID 48 (D): H 8.038 8.038 7.790 0.248 RESID 49 (G): C 172.256 172.256 174.661 -2.405 RESID 49 (G): CA 46.734 46.734 45.694 1.040 RESID 49 (G): H 7.775 7.775 7.885 -0.110 RESID 50 (N): N 119.017 119.017 118.746 0.271 RESID 50 (N): HA 4.630 4.630 4.610 0.020 RESID 50 (N): C 173.670 173.670 176.648 -2.978 RESID 50 (N): CA 52.376 52.376 51.059 1.317 RESID 50 (N): CB 37.412 37.412 36.778 0.634 RESID 50 (N): H 8.155 8.155 7.916 0.239 RESID 51 (G): C 169.963 169.963 173.608 -3.645 RESID 51 (G): CA 45.237 45.237 47.212 -1.975 RESID 51 (G): H 10.668 10.668 8.657 2.011 RESID 52 (E): N 116.254 116.254 118.913 -2.659 RESID 52 (E): HA 4.960 4.960 5.022 -0.062 RESID 52 (E): C 171.378 171.378 175.251 -3.873 RESID 52 (E): CA 53.307 53.307 54.199 -0.892 RESID 52 (E): CB 33.081 33.081 32.299 0.782 RESID 52 (E): H 7.579 7.579 8.268 -0.689 RESID 53 (I): N 126.770 126.770 121.915 4.855 RESID 53 (I): HA 4.980 4.980 4.895 0.085 RESID 53 (I): C 172.922 172.922 176.345 -3.423 RESID 53 (I): CA 59.646 59.646 61.131 -1.485 RESID 53 (I): CB 38.017 38.017 38.643 -0.626 RESID 53 (I): H 9.661 9.661 9.059 0.602 RESID 54 (D): N 128.225 128.225 127.134 1.091 RESID 54 (D): HA 4.910 4.910 5.163 -0.253 RESID 54 (D): C 173.562 173.562 178.051 -4.489 RESID 54 (D): CA 51.892 51.892 53.320 -1.428 RESID 54 (D): CB 41.900 41.900 41.662 0.238 RESID 54 (D): H 8.771 8.771 9.249 -0.478 RESID 55 (Q): N 116.090 116.090 120.919 -4.829 RESID 55 (Q): HA 3.340 3.340 2.789 0.551 RESID 55 (Q): C 175.643 175.643 177.496 -1.853 RESID 55 (Q): CA 59.645 59.645 59.497 0.148 RESID 55 (Q): CB 27.897 27.897 28.158 -0.261 RESID 55 (Q): H 8.563 8.563 8.561 0.002 RESID 56 (N): N 119.830 119.830 119.775 0.055 RESID 56 (N): HA 4.770 4.770 4.335 0.435 RESID 56 (N): C 178.242 178.242 177.615 0.627 RESID 56 (N): CA 55.887 55.887 56.539 -0.652 RESID 56 (N): CB 38.263 38.263 37.822 0.441 RESID 56 (N): H 8.205 8.205 8.613 -0.408 RESID 57 (E): N 123.242 123.242 119.999 3.243 RESID 57 (E): HA 4.010 4.010 3.990 0.021 RESID 57 (E): C 177.498 177.498 179.169 -1.671 RESID 57 (E): CA 58.640 58.640 59.275 -0.635 RESID 57 (E): CB 29.624 29.624 29.284 0.340 RESID 57 (E): H 9.079 9.079 8.138 0.941 RESID 58 (F): N 119.057 119.057 120.717 -1.660 RESID 58 (F): HA 4.030 4.030 4.380 -0.350 RESID 58 (F): C 173.784 173.784 177.341 -3.557 RESID 58 (F): CA 61.744 61.744 61.222 0.522 RESID 58 (F): CB 39.581 39.581 38.972 0.609 RESID 58 (F): H 8.795 8.795 8.100 0.695 RESID 59 (A): N 120.919 120.919 122.048 -1.129 RESID 59 (A): HA 3.960 3.960 4.162 -0.202 RESID 59 (A): C 177.602 177.602 179.444 -1.842 RESID 59 (A): CA 54.928 54.928 54.766 0.162 RESID 59 (A): CB 17.791 17.791 18.520 -0.729 RESID 59 (A): H 8.158 8.158 8.312 -0.154 RESID 60 (K): N 116.767 116.767 117.136 -0.369 RESID 60 (K): HA 4.050 4.050 4.172 -0.122 RESID 60 (K): C 175.309 175.309 178.280 -2.971 RESID 60 (K): CA 58.274 58.274 57.836 0.438 RESID 60 (K): CB 32.221 32.221 32.359 -0.138 RESID 60 (K): H 7.554 7.554 7.973 -0.419 RESID 61 (F): N 118.086 118.086 120.035 -1.949 RESID 61 (F): HA 4.490 4.490 4.335 0.155 RESID 61 (F): C 173.559 173.559 175.161 -1.602 RESID 61 (F): CA 58.521 58.521 57.438 1.083 RESID 61 (F): CB 40.039 40.039 39.768 0.271 RESID 61 (F): H 7.231 7.231 7.779 -0.548 RESID 62 (Y): N 120.802 120.802 122.518 -1.716 RESID 62 (Y): HA 4.470 4.470 3.750 0.720 RESID 62 (Y): C 173.559 173.559 175.559 -2.000 RESID 62 (Y): CA 60.888 60.888 59.659 1.229 RESID 62 (Y): CB 38.274 38.274 38.085 0.189 RESID 62 (Y): H 8.301 8.301 7.983 0.318 RESID 63 (G): N 132.741 132.741 116.198 16.543 RESID 63 (G): C 172.799 172.799 174.949 -2.150 RESID 63 (G): CA 46.252 46.252 44.981 1.271 RESID 63 (G): H 8.293 8.293 7.941 0.352 RESID 64 (S): N 115.064 115.064 116.213 -1.149 RESID 64 (S): HA 4.780 4.780 4.550 0.230 RESID 64 (S): C 170.939 170.939 175.625 -4.686 RESID 64 (S): CA 60.525 60.525 58.004 2.521 RESID 64 (S): CB 63.430 63.430 63.048 0.382 RESID 64 (S): H 7.833 7.833 7.767 0.066 RESID 65 (I): N 112.928 112.928 121.924 -8.996 RESID 65 (I): HA 4.260 4.260 4.147 0.113 RESID 65 (I): C 175.695 175.695 176.013 -0.318 RESID 65 (I): CA 59.752 59.752 61.140 -1.388 RESID 65 (I): CB 39.722 39.722 37.157 2.565 RESID 65 (I): H 6.935 6.935 7.694 -0.759 N HA C CA CB H RESID 6 (F): -2.137 -0.146 -1.618 1.637 0.246 -0.927 RESID 7 (K): -2.923 0.030 -3.112 0.831 0.369 -0.111 RESID 8 (E): -0.784 -0.183 -3.404 -0.581 -0.698 -0.549 RESID 9 (I): 1.647 -0.268 1.001 1.293 0.807 -0.422 RESID 10 (D): -2.630 -0.825 -2.658 -1.275 -0.851 0.172 RESID 11 (V): 0.473 0.088 -1.752 -0.025 0.206 0.153 RESID 12 (N): -2.270 0.113 -2.915 -0.941 -0.674 -0.257 RESID 13 (G): 0.062 ----- -3.194 0.428 ----- -0.487 RESID 14 (D): -0.387 -0.093 -2.634 -0.537 -1.440 0.067 RESID 15 (G): 11.127 ----- -3.658 0.016 ----- 1.509 RESID 16 (A): 0.779 -0.818 -3.410 -0.948 -0.235 0.184 RESID 17 (V): 6.215 0.114 -2.816 0.356 -1.824 0.545 RESID 18 (S): 2.969 -0.102 -3.888 -1.786 1.517 0.345 RESID 19 (Y): 3.529 1.172 -3.229 1.403 0.374 1.258 RESID 20 (E): -2.291 0.978 -1.521 0.265 0.126 1.137 RESID 21 (E): 0.830 0.780 -1.381 -0.611 -1.178 -0.110 RESID 22 (V): 2.274 -0.005 -4.211 0.703 -0.408 -0.306 RESID 23 (K): 1.800 -0.506 -3.200 1.425 -0.281 0.859 RESID 24 (A): -1.179 -0.128 -2.802 -0.345 -0.346 0.065 RESID 25 (F): 0.323 0.077 -3.943 0.826 1.146 -0.964 RESID 26 (V): -1.000 -0.663 -3.098 1.228 0.393 0.759 RESID 27 (S): -2.841 0.382 -3.045 -0.506 0.003 0.325 RESID 28 (K): -0.364 -0.094 -2.436 -0.201 -0.541 -0.320 RESID 29 (K): -0.453 -0.151 -3.146 -1.580 -0.391 -0.533 RESID 30 (R): 0.369 -0.016 -4.041 -1.061 -0.761 0.616 RESID 31 (A): -2.056 -0.310 -1.419 -0.431 -0.790 -0.464 RESID 32 (I): -0.377 0.057 -1.314 0.069 -2.565 0.091 RESID 33 (K): 2.454 -0.399 -1.601 0.434 4.863 0.941 RESID 34 (N): -4.627 -0.132 -3.239 -1.199 -1.616 0.114 RESID 35 (E): -0.032 0.234 -2.688 -0.632 -1.069 0.016 RESID 36 (Q): -1.956 0.604 -2.544 0.429 -0.902 -0.017 RESID 37 (L): -1.196 -0.020 -3.569 -0.448 -0.236 -0.724 RESID 38 (L): -0.230 0.171 -3.434 -0.516 -0.219 -0.672 RESID 39 (Q): -0.676 -0.162 -3.526 0.230 -0.776 0.927 RESID 40 (L): -0.487 -0.065 -2.745 -0.419 -0.124 -0.334 RESID 41 (I): 1.156 0.416 -3.381 1.506 0.353 -0.417 RESID 42 (F): -2.059 0.779 -3.370 1.346 1.277 0.407 RESID 43 (K): -2.015 0.396 -2.508 0.188 0.187 0.758 RESID 44 (S): -1.282 -0.049 -3.308 0.032 -0.298 -0.212 RESID 45 (I): 2.143 1.532 -1.088 -0.603 -0.141 -0.333 RESID 46 (D): -0.533 0.036 -2.554 -1.554 -3.214 0.007 RESID 47 (A): 0.757 0.425 -1.632 0.334 -0.212 -0.711 RESID 48 (D): -0.249 -0.005 -1.890 -0.691 -1.670 0.248 RESID 49 (G): ----- ----- -2.405 1.040 ----- -0.110 RESID 50 (N): 0.271 0.020 -2.978 1.317 0.634 0.239 RESID 51 (G): ----- ----- -3.645 -1.975 ----- 2.011 RESID 52 (E): -2.659 -0.062 -3.873 -0.892 0.782 -0.689 RESID 53 (I): 4.855 0.085 -3.423 -1.485 -0.626 0.602 RESID 54 (D): 1.091 -0.253 -4.489 -1.428 0.238 -0.478 RESID 55 (Q): -4.829 0.551 -1.853 0.148 -0.261 0.002 RESID 56 (N): 0.055 0.435 0.627 -0.652 0.441 -0.408 RESID 57 (E): 3.243 0.021 -1.671 -0.635 0.340 0.941 RESID 58 (F): -1.660 -0.350 -3.557 0.522 0.609 0.695 RESID 59 (A): -1.129 -0.202 -1.842 0.162 -0.729 -0.154 RESID 60 (K): -0.369 -0.122 -2.971 0.438 -0.138 -0.419 RESID 61 (F): -1.949 0.155 -1.602 1.083 0.271 -0.548 RESID 62 (Y): -1.716 0.720 -2.000 1.229 0.189 0.318 RESID 63 (G): 16.543 ----- -2.150 1.271 ----- 0.352 RESID 64 (S): -1.149 0.230 -4.686 2.521 0.382 0.066 RESID 65 (I): -8.996 0.113 -0.318 -1.388 2.565 -0.759 DATA CS_STAT_INFO N RMS: 3.537 ppm Count: 59 Average Difference: -0.118 +/- 3.565 ppm DATA CS_STAT_INFO HA RMS: 0.499 ppm Count: 62 Average Difference: -0.156 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 2.870 ppm Count: 60 Average Difference: 2.646 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 61 Average Difference: -0.022 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 56 Average Difference: 0.101 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 61 Average Difference: -0.071 +/- 0.619 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.422 3.247 RESID 5 (L): HA 4.210 4.210 4.328 -0.118 RESID 5 (L): CA 58.825 58.825 57.032 1.793 RESID 5 (L): CB 42.265 42.265 41.329 0.936 RESID 5 (L): H 7.998 7.998 8.034 -0.036 RESID 6 (F): N 117.996 117.996 119.950 -1.954 RESID 6 (F): HA 3.860 3.860 3.746 0.114 RESID 6 (F): C 175.520 175.520 176.868 -1.348 RESID 6 (F): CA 63.214 63.214 61.263 1.951 RESID 6 (F): CB 39.018 39.018 38.379 0.639 RESID 6 (F): H 7.276 7.276 8.030 -0.754 RESID 7 (K): N 114.616 114.616 116.836 -2.220 RESID 7 (K): HA 3.961 3.961 3.862 0.099 RESID 7 (K): C 175.105 175.105 177.900 -2.795 RESID 7 (K): CA 58.770 58.770 58.778 -0.008 RESID 7 (K): CB 32.237 32.237 32.224 0.013 RESID 7 (K): H 7.523 7.523 7.544 -0.021 RESID 8 (E): N 117.996 117.996 118.929 -0.933 RESID 8 (E): HA 3.860 3.860 4.008 -0.148 RESID 8 (E): C 174.994 174.994 178.190 -3.196 RESID 8 (E): CA 58.259 58.259 58.665 -0.406 RESID 8 (E): CB 29.303 29.303 29.982 -0.679 RESID 8 (E): H 7.276 7.276 7.690 -0.414 RESID 9 (I): N 117.880 117.880 116.028 1.852 RESID 9 (I): HA 3.442 3.442 3.690 -0.248 RESID 9 (I): C 177.620 177.620 176.587 1.033 RESID 9 (I): CA 63.411 63.411 62.168 1.243 RESID 9 (I): CB 37.711 37.711 36.995 0.716 RESID 9 (I): H 7.166 7.166 7.424 -0.258 RESID 10 (D): N 119.154 119.154 122.106 -2.952 RESID 10 (D): HA 3.852 3.852 4.487 -0.635 RESID 10 (D): C 174.446 174.446 176.982 -2.536 RESID 10 (D): CA 52.387 52.387 53.652 -1.265 RESID 10 (D): CB 38.297 38.297 39.140 -0.843 RESID 10 (D): H 7.629 7.629 7.367 0.262 RESID 11 (V): N 124.080 124.080 123.588 0.492 RESID 11 (V): HA 3.810 3.810 3.774 0.036 RESID 11 (V): C 174.883 174.883 176.737 -1.854 RESID 11 (V): CA 64.888 64.888 64.543 0.345 RESID 11 (V): CB 31.920 31.920 31.270 0.650 RESID 11 (V): H 7.956 7.956 7.817 0.139 RESID 12 (N): N 114.490 114.490 116.665 -2.175 RESID 12 (N): HA 4.760 4.760 4.628 0.132 RESID 12 (N): C 173.671 173.671 176.523 -2.852 RESID 12 (N): CA 51.618 51.618 52.545 -0.927 RESID 12 (N): CB 36.572 36.572 37.370 -0.798 RESID 12 (N): H 7.630 7.630 7.862 -0.232 RESID 13 (G): N 109.255 109.255 108.776 0.479 RESID 13 (G): C 172.031 172.031 174.820 -2.789 RESID 13 (G): CA 46.998 46.998 46.577 0.422 RESID 13 (G): H 7.643 7.643 7.928 -0.285 RESID 14 (D): N 118.441 118.441 119.065 -0.624 RESID 14 (D): HA 4.530 4.530 4.635 -0.105 RESID 14 (D): C 174.877 174.877 177.509 -2.632 RESID 14 (D): CA 52.873 52.873 53.123 -0.251 RESID 14 (D): CB 40.029 40.029 41.354 -1.325 RESID 14 (D): H 7.956 7.956 7.786 0.170 RESID 15 (G): N 118.441 118.441 107.577 10.864 RESID 15 (G): C 169.627 169.627 173.210 -3.583 RESID 15 (G): CA 45.873 45.873 45.703 0.170 RESID 15 (G): H 10.286 10.286 8.739 1.547 RESID 16 (A): N 122.512 122.512 121.564 0.948 RESID 16 (A): HA 4.930 4.930 5.659 -0.729 RESID 16 (A): C 172.696 172.696 176.076 -3.380 RESID 16 (A): CA 49.879 49.879 50.898 -1.019 RESID 16 (A): CB 22.138 22.138 22.437 -0.299 RESID 16 (A): H 7.883 7.883 8.047 -0.164 RESID 17 (V): N 124.615 124.615 123.955 0.660 RESID 17 (V): HA 4.940 4.940 4.572 0.368 RESID 17 (V): C 172.461 172.461 175.694 -3.233 RESID 17 (V): CA 60.441 60.441 61.181 -0.740 RESID 17 (V): CB 32.536 32.536 34.007 -1.471 RESID 17 (V): H 9.373 9.373 9.047 0.326 RESID 18 (S): N 125.090 125.090 124.279 0.811 RESID 18 (S): HA 4.970 4.970 5.139 -0.169 RESID 18 (S): C 172.145 172.145 176.121 -3.976 RESID 18 (S): CA 55.641 55.641 57.345 -1.704 RESID 18 (S): CB 66.313 66.313 64.607 1.706 RESID 18 (S): H 8.885 8.885 8.236 0.649 RESID 19 (Y): N 123.319 123.319 119.794 3.525 RESID 19 (Y): HA 4.960 4.960 3.862 1.098 RESID 19 (Y): C 174.218 174.218 177.420 -3.202 RESID 19 (Y): CA 62.398 62.398 61.042 1.356 RESID 19 (Y): CB 36.859 36.859 36.636 0.223 RESID 19 (Y): H 9.180 9.180 7.821 1.359 RESID 20 (E): N 117.323 117.323 119.605 -2.282 RESID 20 (E): HA 4.780 4.780 3.748 1.032 RESID 20 (E): C 177.285 177.285 178.911 -1.626 RESID 20 (E): CA 59.770 59.770 59.724 0.046 RESID 20 (E): CB 28.465 28.465 28.226 0.239 RESID 20 (E): H 8.520 8.520 7.397 1.123 RESID 21 (E): N 120.067 120.067 118.528 1.539 RESID 21 (E): HA 4.780 4.780 3.885 0.895 RESID 21 (E): C 177.617 177.617 178.775 -1.158 RESID 21 (E): CA 58.901 58.901 59.428 -0.527 RESID 21 (E): CB 27.898 27.898 29.183 -1.285 RESID 21 (E): H 7.738 7.738 8.090 -0.352 RESID 22 (V): N 122.931 122.931 120.391 2.540 RESID 22 (V): HA 3.500 3.500 3.810 -0.310 RESID 22 (V): C 173.899 173.899 178.119 -4.220 RESID 22 (V): CA 67.530 67.530 67.178 0.352 RESID 22 (V): CB 30.781 30.781 31.366 -0.585 RESID 22 (V): H 8.110 8.110 8.220 -0.110 RESID 23 (K): N 120.609 120.609 118.900 1.709 RESID 23 (K): HA 3.500 3.500 3.974 -0.474 RESID 23 (K): C 175.965 175.965 179.344 -3.379 RESID 23 (K): CA 60.155 60.155 59.238 0.917 RESID 23 (K): CB 31.640 31.640 32.057 -0.417 RESID 23 (K): H 8.613 8.613 7.993 0.620 RESID 24 (A): N 121.619 121.619 122.391 -0.772 RESID 24 (A): HA 4.020 4.020 4.053 -0.033 RESID 24 (A): C 176.843 176.843 178.996 -2.153 RESID 24 (A): CA 54.755 54.755 55.079 -0.324 RESID 24 (A): CB 18.084 18.084 18.303 -0.219 RESID 24 (A): H 8.038 8.038 8.005 0.033 RESID 25 (F): N 118.380 118.380 119.571 -1.191 RESID 25 (F): HA 4.220 4.220 4.165 0.055 RESID 25 (F): C 174.657 174.657 178.233 -3.576 RESID 25 (F): CA 61.143 61.143 59.619 1.524 RESID 25 (F): CB 39.566 39.566 38.755 0.811 RESID 25 (F): H 7.668 7.668 8.045 -0.377 RESID 26 (V): N 117.975 117.975 118.677 -0.702 RESID 26 (V): HA 3.180 3.180 3.644 -0.464 RESID 26 (V): C 175.212 175.212 178.094 -2.882 RESID 26 (V): CA 66.539 66.539 65.694 0.845 RESID 26 (V): CB 31.406 31.406 31.483 -0.077 RESID 26 (V): H 8.667 8.667 7.856 0.811 RESID 27 (S): N 112.988 112.988 115.784 -2.796 RESID 27 (S): HA 4.900 4.900 4.483 0.417 RESID 27 (S): C 172.256 172.256 175.190 -2.934 RESID 27 (S): CA 60.403 60.403 60.726 -0.323 RESID 27 (S): CB 63.131 63.131 63.058 0.073 RESID 27 (S): H 8.138 8.138 7.813 0.325 RESID 28 (K): N 119.278 119.278 117.700 1.578 RESID 28 (K): HA 4.060 4.060 4.230 -0.170 RESID 28 (K): C 174.753 174.753 177.376 -2.623 RESID 28 (K): CA 57.899 57.899 57.119 0.780 RESID 28 (K): CB 32.223 32.223 32.466 -0.243 RESID 28 (K): H 7.077 7.077 7.499 -0.422 RESID 29 (K): N 116.136 116.136 116.832 -0.696 RESID 29 (K): HA 4.260 4.260 4.421 -0.161 RESID 29 (K): C 173.137 173.137 176.325 -3.188 RESID 29 (K): CA 55.008 55.008 56.473 -1.465 RESID 29 (K): CB 33.689 33.689 34.135 -0.446 RESID 29 (K): H 7.452 7.452 7.915 -0.463 RESID 30 (R): N 116.823 116.823 116.322 0.501 RESID 30 (R): HA 4.470 4.470 4.452 0.018 RESID 30 (R): C 169.632 169.632 173.393 -3.761 RESID 30 (R): CA 54.380 54.380 55.260 -0.880 RESID 30 (R): CB 31.072 31.072 31.477 -0.405 RESID 30 (R): H 8.079 8.079 7.525 0.554 RESID 31 (A): N 121.111 121.111 122.866 -1.755 RESID 31 (A): HA 4.460 4.460 4.783 -0.323 RESID 31 (A): C 175.120 175.120 176.617 -1.497 RESID 31 (A): CA 50.997 50.997 51.462 -0.465 RESID 31 (A): CB 18.095 18.095 18.690 -0.595 RESID 31 (A): H 7.929 7.929 8.374 -0.445 RESID 32 (I): N 123.829 123.829 120.713 3.116 RESID 32 (I): HA 4.390 4.390 4.435 -0.045 RESID 32 (I): C 173.398 173.398 174.930 -1.532 RESID 32 (I): CA 61.031 61.031 60.609 0.422 RESID 32 (I): CB 37.165 37.165 39.806 -2.641 RESID 32 (I): H 8.552 8.552 8.018 0.534 RESID 33 (K): N 130.536 130.536 126.516 4.020 RESID 33 (K): HA 4.020 4.020 4.415 -0.395 RESID 33 (K): C 174.009 174.009 175.544 -1.535 RESID 33 (K): CA 56.641 56.641 56.139 0.502 RESID 33 (K): CB 37.410 37.410 32.568 4.842 RESID 33 (K): H 9.444 9.444 8.470 0.974 RESID 34 (N): N 120.119 120.119 125.526 -5.407 RESID 34 (N): HA 4.780 4.780 4.904 -0.124 RESID 34 (N): C 171.824 171.824 175.098 -3.274 RESID 34 (N): CA 51.003 51.003 52.631 -1.628 RESID 34 (N): CB 38.288 38.288 40.041 -1.753 RESID 34 (N): H 8.724 8.724 8.584 0.140 RESID 35 (E): N 124.613 124.613 124.752 -0.139 RESID 35 (E): HA 4.290 4.290 4.060 0.230 RESID 35 (E): C 174.770 174.770 177.494 -2.724 RESID 35 (E): CA 59.307 59.307 59.342 -0.035 RESID 35 (E): CB 28.756 28.756 29.849 -1.093 RESID 35 (E): H 8.860 8.860 8.827 0.033 RESID 36 (Q): N 118.117 118.117 120.465 -2.348 RESID 36 (Q): HA 4.780 4.780 4.195 0.585 RESID 36 (Q): C 176.083 176.083 178.317 -2.234 RESID 36 (Q): CA 59.141 59.141 58.883 0.258 RESID 36 (Q): CB 27.596 27.596 28.506 -0.910 RESID 36 (Q): H 8.346 8.346 8.236 0.110 RESID 37 (L): N 119.945 119.945 120.657 -0.712 RESID 37 (L): HA 4.100 4.100 4.117 -0.017 RESID 37 (L): C 175.096 175.096 178.436 -3.340 RESID 37 (L): CA 57.387 57.387 58.004 -0.617 RESID 37 (L): CB 41.203 41.203 41.428 -0.225 RESID 37 (L): H 7.469 7.469 8.203 -0.734 RESID 38 (L): N 119.102 119.102 119.208 -0.106 RESID 38 (L): HA 4.130 4.130 3.998 0.132 RESID 38 (L): C 175.531 175.531 178.951 -3.420 RESID 38 (L): CA 57.873 57.873 58.449 -0.576 RESID 38 (L): CB 40.865 40.865 41.055 -0.190 RESID 38 (L): H 7.110 7.110 7.774 -0.664 RESID 39 (Q): N 118.022 118.022 118.526 -0.504 RESID 39 (Q): HA 3.930 3.930 4.152 -0.222 RESID 39 (Q): C 175.315 175.315 178.956 -3.641 RESID 39 (Q): CA 59.511 59.511 58.916 0.595 RESID 39 (Q): CB 27.894 27.894 28.590 -0.696 RESID 39 (Q): H 8.579 8.579 7.817 0.762 RESID 40 (L): N 120.372 120.372 121.119 -0.747 RESID 40 (L): HA 3.940 3.940 4.025 -0.085 RESID 40 (L): C 176.514 176.514 179.130 -2.616 RESID 40 (L): CA 57.627 57.627 58.077 -0.450 RESID 40 (L): CB 42.048 42.048 42.194 -0.146 RESID 40 (L): H 7.890 7.890 8.404 -0.514 RESID 41 (I): N 120.723 120.723 119.174 1.549 RESID 41 (I): HA 4.140 4.140 3.620 0.520 RESID 41 (I): C 174.220 174.220 177.971 -3.751 RESID 41 (I): CA 66.019 66.019 65.326 0.693 RESID 41 (I): CB 38.279 38.279 37.835 0.444 RESID 41 (I): H 8.106 8.106 8.534 -0.428 RESID 42 (F): N 119.850 119.850 121.762 -1.912 RESID 42 (F): HA 4.780 4.780 4.083 0.697 RESID 42 (F): C 173.670 173.670 177.047 -3.377 RESID 42 (F): CA 62.896 62.896 61.236 1.660 RESID 42 (F): CB 40.018 40.018 38.626 1.392 RESID 42 (F): H 8.695 8.695 8.441 0.254 RESID 43 (K): N 115.976 115.976 117.769 -1.793 RESID 43 (K): HA 4.020 4.020 3.574 0.446 RESID 43 (K): C 175.313 175.313 177.674 -2.361 RESID 43 (K): CA 58.890 58.890 58.443 0.447 RESID 43 (K): CB 32.519 32.519 32.207 0.312 RESID 43 (K): H 8.405 8.405 7.692 0.713 RESID 44 (S): N 112.481 112.481 113.692 -1.211 RESID 44 (S): HA 4.100 4.100 4.116 -0.016 RESID 44 (S): C 172.469 172.469 176.306 -3.837 RESID 44 (S): CA 61.017 61.017 60.870 0.147 RESID 44 (S): CB 63.450 63.450 63.489 -0.039 RESID 44 (S): H 7.492 7.492 7.668 -0.176 RESID 45 (I): N 120.793 120.793 118.181 2.612 RESID 45 (I): HA 3.560 3.560 2.574 0.986 RESID 45 (I): C 174.535 174.535 175.918 -1.383 RESID 45 (I): CA 62.775 62.775 63.215 -0.440 RESID 45 (I): CB 37.979 37.979 38.184 -0.205 RESID 45 (I): H 7.407 7.407 7.800 -0.393 RESID 46 (D): N 118.226 118.226 119.186 -0.960 RESID 46 (D): HA 4.400 4.400 4.443 -0.043 RESID 46 (D): C 173.226 173.226 176.022 -2.796 RESID 46 (D): CA 52.245 52.245 54.349 -2.104 RESID 46 (D): CB 38.032 38.032 41.338 -3.306 RESID 46 (D): H 7.343 7.343 7.553 -0.210 RESID 47 (A): N 130.084 130.084 129.513 0.571 RESID 47 (A): HA 4.390 4.390 4.000 0.390 RESID 47 (A): C 176.299 176.299 177.988 -1.689 RESID 47 (A): CA 54.566 54.566 54.303 0.263 RESID 47 (A): CB 19.220 19.220 19.443 -0.223 RESID 47 (A): H 7.742 7.742 8.539 -0.797 RESID 48 (D): N 113.283 113.283 113.585 -0.302 RESID 48 (D): HA 4.600 4.600 4.626 -0.026 RESID 48 (D): C 175.111 175.111 177.039 -1.928 RESID 48 (D): CA 52.510 52.510 53.219 -0.709 RESID 48 (D): CB 39.439 39.439 41.105 -1.666 RESID 48 (D): H 8.038 8.038 7.839 0.199 RESID 49 (G): C 172.256 172.256 174.676 -2.420 RESID 49 (G): CA 46.734 46.734 45.724 1.010 RESID 49 (G): H 7.775 7.775 7.972 -0.197 RESID 50 (N): N 119.017 119.017 118.756 0.261 RESID 50 (N): HA 4.630 4.630 4.644 -0.014 RESID 50 (N): C 173.670 173.670 176.683 -3.013 RESID 50 (N): CA 52.376 52.376 51.048 1.328 RESID 50 (N): CB 37.412 37.412 36.805 0.607 RESID 50 (N): H 8.155 8.155 7.953 0.202 RESID 51 (G): C 169.963 169.963 173.662 -3.699 RESID 51 (G): CA 45.237 45.237 47.259 -2.022 RESID 51 (G): H 10.668 10.668 8.701 1.967 RESID 52 (E): N 116.254 116.254 119.011 -2.757 RESID 52 (E): HA 4.960 4.960 5.116 -0.156 RESID 52 (E): C 171.378 171.378 175.347 -3.969 RESID 52 (E): CA 53.307 53.307 54.303 -0.996 RESID 52 (E): CB 33.081 33.081 32.354 0.727 RESID 52 (E): H 7.579 7.579 8.338 -0.759 RESID 53 (I): N 126.770 126.770 122.009 4.761 RESID 53 (I): HA 4.980 4.980 5.041 -0.061 RESID 53 (I): C 172.922 172.922 176.554 -3.632 RESID 53 (I): CA 59.646 59.646 61.140 -1.494 RESID 53 (I): CB 38.017 38.017 38.831 -0.814 RESID 53 (I): H 9.661 9.661 9.201 0.460 RESID 54 (D): N 128.225 128.225 127.446 0.779 RESID 54 (D): HA 4.910 4.910 5.275 -0.365 RESID 54 (D): C 173.562 173.562 178.161 -4.599 RESID 54 (D): CA 51.892 51.892 53.447 -1.555 RESID 54 (D): CB 41.900 41.900 41.680 0.220 RESID 54 (D): H 8.771 8.771 9.297 -0.526 RESID 55 (Q): N 116.090 116.090 120.975 -4.885 RESID 55 (Q): HA 3.340 3.340 2.903 0.437 RESID 55 (Q): C 175.643 175.643 177.706 -2.063 RESID 55 (Q): CA 59.645 59.645 59.772 -0.127 RESID 55 (Q): CB 27.897 27.897 28.289 -0.392 RESID 55 (Q): H 8.563 8.563 8.618 -0.055 RESID 56 (N): N 119.830 119.830 119.589 0.241 RESID 56 (N): HA 4.770 4.770 4.347 0.423 RESID 56 (N): C 178.242 178.242 177.687 0.555 RESID 56 (N): CA 55.887 55.887 56.661 -0.774 RESID 56 (N): CB 38.263 38.263 37.672 0.591 RESID 56 (N): H 8.205 8.205 8.709 -0.504 RESID 57 (E): N 123.242 123.242 120.226 3.016 RESID 57 (E): HA 4.010 4.010 3.974 0.036 RESID 57 (E): C 177.498 177.498 179.041 -1.543 RESID 57 (E): CA 58.640 58.640 59.360 -0.720 RESID 57 (E): CB 29.624 29.624 29.470 0.154 RESID 57 (E): H 9.079 9.079 8.061 1.018 RESID 58 (F): N 119.057 119.057 120.666 -1.609 RESID 58 (F): HA 4.030 4.030 4.303 -0.273 RESID 58 (F): C 173.784 173.784 177.210 -3.426 RESID 58 (F): CA 61.744 61.744 61.472 0.272 RESID 58 (F): CB 39.581 39.581 38.965 0.616 RESID 58 (F): H 8.795 8.795 8.349 0.446 RESID 59 (A): N 120.919 120.919 121.959 -1.040 RESID 59 (A): HA 3.960 3.960 4.048 -0.088 RESID 59 (A): C 177.602 177.602 179.376 -1.774 RESID 59 (A): CA 54.928 54.928 54.893 0.035 RESID 59 (A): CB 17.791 17.791 18.546 -0.755 RESID 59 (A): H 8.158 8.158 8.461 -0.303 RESID 60 (K): N 116.767 116.767 116.221 0.546 RESID 60 (K): HA 4.050 4.050 4.103 -0.053 RESID 60 (K): C 175.309 175.309 177.999 -2.690 RESID 60 (K): CA 58.274 58.274 58.018 0.256 RESID 60 (K): CB 32.221 32.221 32.556 -0.335 RESID 60 (K): H 7.554 7.554 8.080 -0.526 RESID 61 (F): N 118.086 118.086 118.298 -0.212 RESID 61 (F): HA 4.490 4.490 4.337 0.153 RESID 61 (F): C 173.559 173.559 175.371 -1.812 RESID 61 (F): CA 58.521 58.521 57.109 1.412 RESID 61 (F): CB 40.039 40.039 40.219 -0.180 RESID 61 (F): H 7.231 7.231 7.571 -0.340 RESID 62 (Y): N 120.802 120.802 122.806 -2.004 RESID 62 (Y): HA 4.470 4.470 3.654 0.816 RESID 62 (Y): C 173.559 173.559 175.930 -2.371 RESID 62 (Y): CA 60.888 60.888 59.651 1.237 RESID 62 (Y): CB 38.274 38.274 38.205 0.069 RESID 62 (Y): H 8.301 8.301 7.995 0.306 RESID 63 (G): N 132.741 132.741 115.710 17.031 RESID 63 (G): C 172.799 172.799 175.491 -2.692 RESID 63 (G): CA 46.252 46.252 44.850 1.402 RESID 63 (G): H 8.293 8.293 7.855 0.438 RESID 64 (S): N 115.064 115.064 117.607 -2.543 RESID 64 (S): HA 4.780 4.780 4.453 0.327 RESID 64 (S): C 170.939 170.939 175.148 -4.209 RESID 64 (S): CA 60.525 60.525 58.014 2.510 RESID 64 (S): CB 63.430 63.430 62.010 1.421 RESID 64 (S): H 7.833 7.833 7.777 0.056 RESID 65 (I): N 112.928 112.928 121.694 -8.766 RESID 65 (I): HA 4.260 4.260 4.136 0.124 RESID 65 (I): C 175.695 175.695 176.214 -0.519 RESID 65 (I): CA 59.752 59.752 61.062 -1.310 RESID 65 (I): CB 39.722 39.722 38.297 1.425 RESID 65 (I): H 6.935 6.935 8.132 -1.197 N HA C CA CB H RESID 6 (F): -1.954 0.114 -1.348 1.951 0.639 -0.754 RESID 7 (K): -2.220 0.099 -2.795 -0.008 0.013 -0.021 RESID 8 (E): -0.933 -0.148 -3.196 -0.406 -0.679 -0.414 RESID 9 (I): 1.852 -0.248 1.033 1.243 0.716 -0.258 RESID 10 (D): -2.952 -0.635 -2.536 -1.265 -0.843 0.262 RESID 11 (V): 0.492 0.036 -1.854 0.345 0.650 0.139 RESID 12 (N): -2.175 0.132 -2.852 -0.927 -0.798 -0.232 RESID 13 (G): 0.479 ----- -2.789 0.422 ----- -0.285 RESID 14 (D): -0.624 -0.105 -2.632 -0.251 -1.325 0.170 RESID 15 (G): 10.864 ----- -3.583 0.170 ----- 1.547 RESID 16 (A): 0.948 -0.729 -3.380 -1.019 -0.299 -0.164 RESID 17 (V): 0.660 0.368 -3.233 -0.740 -1.471 0.326 RESID 18 (S): 0.811 -0.169 -3.976 -1.704 1.706 0.649 RESID 19 (Y): 3.525 1.098 -3.202 1.356 0.223 1.359 RESID 20 (E): -2.282 1.032 -1.626 0.046 0.239 1.123 RESID 21 (E): 1.539 0.895 -1.158 -0.527 -1.285 -0.352 RESID 22 (V): 2.540 -0.310 -4.220 0.352 -0.585 -0.110 RESID 23 (K): 1.709 -0.474 -3.379 0.917 -0.417 0.620 RESID 24 (A): -0.772 -0.033 -2.153 -0.324 -0.219 0.033 RESID 25 (F): -1.191 0.055 -3.576 1.524 0.811 -0.377 RESID 26 (V): -0.702 -0.464 -2.882 0.845 -0.077 0.811 RESID 27 (S): -2.796 0.417 -2.934 -0.323 0.073 0.325 RESID 28 (K): 1.578 -0.170 -2.623 0.780 -0.243 -0.422 RESID 29 (K): -0.696 -0.161 -3.188 -1.465 -0.446 -0.463 RESID 30 (R): 0.501 0.018 -3.761 -0.880 -0.405 0.554 RESID 31 (A): -1.755 -0.323 -1.497 -0.465 -0.595 -0.445 RESID 32 (I): 3.116 -0.045 -1.532 0.422 -2.641 0.534 RESID 33 (K): 4.020 -0.395 -1.535 0.502 4.842 0.974 RESID 34 (N): -5.407 -0.124 -3.274 -1.628 -1.753 0.140 RESID 35 (E): -0.139 0.230 -2.724 -0.035 -1.093 0.033 RESID 36 (Q): -2.348 0.585 -2.234 0.258 -0.910 0.110 RESID 37 (L): -0.712 -0.017 -3.340 -0.617 -0.225 -0.734 RESID 38 (L): -0.106 0.132 -3.420 -0.576 -0.190 -0.664 RESID 39 (Q): -0.504 -0.222 -3.641 0.595 -0.696 0.762 RESID 40 (L): -0.747 -0.085 -2.616 -0.450 -0.146 -0.514 RESID 41 (I): 1.549 0.520 -3.751 0.693 0.444 -0.428 RESID 42 (F): -1.912 0.697 -3.377 1.660 1.392 0.254 RESID 43 (K): -1.793 0.446 -2.361 0.447 0.312 0.713 RESID 44 (S): -1.211 -0.016 -3.837 0.147 -0.039 -0.176 RESID 45 (I): 2.612 0.986 -1.383 -0.440 -0.205 -0.393 RESID 46 (D): -0.960 -0.043 -2.796 -2.104 -3.306 -0.210 RESID 47 (A): 0.571 0.390 -1.689 0.263 -0.223 -0.797 RESID 48 (D): -0.302 -0.026 -1.928 -0.709 -1.666 0.199 RESID 49 (G): ----- ----- -2.420 1.010 ----- -0.197 RESID 50 (N): 0.261 -0.014 -3.013 1.328 0.607 0.202 RESID 51 (G): ----- ----- -3.699 -2.022 ----- 1.967 RESID 52 (E): -2.757 -0.156 -3.969 -0.996 0.727 -0.759 RESID 53 (I): 4.761 -0.061 -3.632 -1.494 -0.814 0.460 RESID 54 (D): 0.779 -0.365 -4.599 -1.555 0.220 -0.526 RESID 55 (Q): -4.885 0.437 -2.063 -0.127 -0.392 -0.055 RESID 56 (N): 0.241 0.423 0.555 -0.774 0.591 -0.504 RESID 57 (E): 3.016 0.036 -1.543 -0.720 0.154 1.018 RESID 58 (F): -1.609 -0.273 -3.426 0.272 0.616 0.446 RESID 59 (A): -1.040 -0.088 -1.774 0.035 -0.755 -0.303 RESID 60 (K): 0.546 -0.053 -2.690 0.256 -0.335 -0.526 RESID 61 (F): -0.212 0.153 -1.812 1.412 -0.180 -0.340 RESID 62 (Y): -2.004 0.816 -2.371 1.237 0.069 0.306 RESID 63 (G): 17.031 ----- -2.692 1.402 ----- 0.438 RESID 64 (S): -2.543 0.327 -4.209 2.510 1.421 0.056 RESID 65 (I): -8.766 0.124 -0.519 -1.310 1.425 -1.197 DATA CS_STAT_INFO N RMS: 3.518 ppm Count: 59 Average Difference: -0.140 +/- 3.545 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 62 Average Difference: -0.154 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 2.858 ppm Count: 60 Average Difference: 2.644 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 61 Average Difference: -0.005 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 56 Average Difference: 0.115 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 61 Average Difference: -0.064 +/- 0.615 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.611 3.058 RESID 5 (L): HA 4.210 4.210 4.039 0.171 RESID 5 (L): CA 58.825 58.825 57.186 1.639 RESID 5 (L): CB 42.265 42.265 41.208 1.057 RESID 5 (L): H 7.998 7.998 7.969 0.029 RESID 6 (F): N 117.996 117.996 120.120 -2.124 RESID 6 (F): HA 3.860 3.860 3.974 -0.114 RESID 6 (F): C 175.520 175.520 176.958 -1.438 RESID 6 (F): CA 63.214 63.214 61.503 1.711 RESID 6 (F): CB 39.018 39.018 38.785 0.233 RESID 6 (F): H 7.276 7.276 8.146 -0.870 RESID 7 (K): N 114.616 114.616 116.967 -2.351 RESID 7 (K): HA 3.961 3.961 4.067 -0.106 RESID 7 (K): C 175.105 175.105 178.169 -3.064 RESID 7 (K): CA 58.770 58.770 57.680 1.090 RESID 7 (K): CB 32.237 32.237 32.090 0.147 RESID 7 (K): H 7.523 7.523 7.685 -0.162 RESID 8 (E): N 117.996 117.996 118.901 -0.905 RESID 8 (E): HA 3.860 3.860 4.096 -0.236 RESID 8 (E): C 174.994 174.994 178.516 -3.522 RESID 8 (E): CA 58.259 58.259 58.676 -0.417 RESID 8 (E): CB 29.303 29.303 29.696 -0.393 RESID 8 (E): H 7.276 7.276 7.878 -0.602 RESID 9 (I): N 117.880 117.880 116.283 1.597 RESID 9 (I): HA 3.442 3.442 3.871 -0.429 RESID 9 (I): C 177.620 177.620 176.849 0.771 RESID 9 (I): CA 63.411 63.411 62.347 1.063 RESID 9 (I): CB 37.711 37.711 37.295 0.416 RESID 9 (I): H 7.166 7.166 7.688 -0.522 RESID 10 (D): N 119.154 119.154 121.825 -2.671 RESID 10 (D): HA 3.852 3.852 4.576 -0.724 RESID 10 (D): C 174.446 174.446 177.370 -2.924 RESID 10 (D): CA 52.387 52.387 53.594 -1.207 RESID 10 (D): CB 38.297 38.297 38.856 -0.559 RESID 10 (D): H 7.629 7.629 7.570 0.059 RESID 11 (V): N 124.080 124.080 122.123 1.957 RESID 11 (V): HA 3.810 3.810 3.766 0.044 RESID 11 (V): C 174.883 174.883 176.520 -1.637 RESID 11 (V): CA 64.888 64.888 65.002 -0.114 RESID 11 (V): CB 31.920 31.920 31.234 0.686 RESID 11 (V): H 7.956 7.956 7.891 0.065 RESID 12 (N): N 114.490 114.490 116.263 -1.773 RESID 12 (N): HA 4.760 4.760 4.649 0.111 RESID 12 (N): C 173.671 173.671 176.546 -2.875 RESID 12 (N): CA 51.618 51.618 52.525 -0.907 RESID 12 (N): CB 36.572 36.572 37.163 -0.591 RESID 12 (N): H 7.630 7.630 7.755 -0.125 RESID 13 (G): N 109.255 109.255 108.806 0.449 RESID 13 (G): C 172.031 172.031 174.829 -2.798 RESID 13 (G): CA 46.998 46.998 46.603 0.395 RESID 13 (G): H 7.643 7.643 7.932 -0.289 RESID 14 (D): N 118.441 118.441 118.988 -0.547 RESID 14 (D): HA 4.530 4.530 4.664 -0.134 RESID 14 (D): C 174.877 174.877 177.508 -2.631 RESID 14 (D): CA 52.873 52.873 53.074 -0.201 RESID 14 (D): CB 40.029 40.029 41.421 -1.392 RESID 14 (D): H 7.956 7.956 7.804 0.152 RESID 15 (G): N 118.441 118.441 107.541 10.900 RESID 15 (G): C 169.627 169.627 173.260 -3.633 RESID 15 (G): CA 45.873 45.873 45.860 0.013 RESID 15 (G): H 10.286 10.286 8.838 1.448 RESID 16 (A): N 122.512 122.512 121.595 0.917 RESID 16 (A): HA 4.930 4.930 5.804 -0.874 RESID 16 (A): C 172.696 172.696 176.158 -3.462 RESID 16 (A): CA 49.879 49.879 50.732 -0.853 RESID 16 (A): CB 22.138 22.138 22.587 -0.449 RESID 16 (A): H 7.883 7.883 7.927 -0.044 RESID 17 (V): N 124.615 124.615 118.061 6.554 RESID 17 (V): HA 4.940 4.940 4.932 0.008 RESID 17 (V): C 172.461 172.461 175.279 -2.818 RESID 17 (V): CA 60.441 60.441 60.435 0.006 RESID 17 (V): CB 32.536 32.536 34.115 -1.579 RESID 17 (V): H 9.373 9.373 8.903 0.470 RESID 18 (S): N 125.090 125.090 122.150 2.940 RESID 18 (S): HA 4.970 4.970 5.147 -0.177 RESID 18 (S): C 172.145 172.145 176.279 -4.134 RESID 18 (S): CA 55.641 55.641 57.433 -1.792 RESID 18 (S): CB 66.313 66.313 65.243 1.070 RESID 18 (S): H 8.885 8.885 8.094 0.791 RESID 19 (Y): N 123.319 123.319 119.919 3.400 RESID 19 (Y): HA 4.960 4.960 4.082 0.878 RESID 19 (Y): C 174.218 174.218 177.560 -3.342 RESID 19 (Y): CA 62.398 62.398 61.212 1.185 RESID 19 (Y): CB 36.859 36.859 36.575 0.284 RESID 19 (Y): H 9.180 9.180 8.145 1.035 RESID 20 (E): N 117.323 117.323 119.623 -2.300 RESID 20 (E): HA 4.780 4.780 3.815 0.965 RESID 20 (E): C 177.285 177.285 178.960 -1.675 RESID 20 (E): CA 59.770 59.770 59.785 -0.015 RESID 20 (E): CB 28.465 28.465 28.344 0.121 RESID 20 (E): H 8.520 8.520 7.459 1.061 RESID 21 (E): N 120.067 120.067 118.259 1.808 RESID 21 (E): HA 4.780 4.780 3.948 0.832 RESID 21 (E): C 177.617 177.617 178.698 -1.081 RESID 21 (E): CA 58.901 58.901 59.525 -0.624 RESID 21 (E): CB 27.898 27.898 29.210 -1.312 RESID 21 (E): H 7.738 7.738 8.082 -0.344 RESID 22 (V): N 122.931 122.931 120.538 2.393 RESID 22 (V): HA 3.500 3.500 3.815 -0.315 RESID 22 (V): C 173.899 173.899 178.182 -4.283 RESID 22 (V): CA 67.530 67.530 66.754 0.776 RESID 22 (V): CB 30.781 30.781 31.111 -0.330 RESID 22 (V): H 8.110 8.110 8.350 -0.240 RESID 23 (K): N 120.609 120.609 119.001 1.608 RESID 23 (K): HA 3.500 3.500 3.987 -0.487 RESID 23 (K): C 175.965 175.965 179.364 -3.399 RESID 23 (K): CA 60.155 60.155 59.330 0.825 RESID 23 (K): CB 31.640 31.640 32.111 -0.471 RESID 23 (K): H 8.613 8.613 7.907 0.706 RESID 24 (A): N 121.619 121.619 122.276 -0.657 RESID 24 (A): HA 4.020 4.020 4.055 -0.035 RESID 24 (A): C 176.843 176.843 178.861 -2.018 RESID 24 (A): CA 54.755 54.755 55.006 -0.251 RESID 24 (A): CB 18.084 18.084 18.333 -0.249 RESID 24 (A): H 8.038 8.038 7.999 0.039 RESID 25 (F): N 118.380 118.380 119.611 -1.231 RESID 25 (F): HA 4.220 4.220 4.135 0.085 RESID 25 (F): C 174.657 174.657 178.080 -3.423 RESID 25 (F): CA 61.143 61.143 61.406 -0.263 RESID 25 (F): CB 39.566 39.566 39.208 0.358 RESID 25 (F): H 7.668 7.668 8.069 -0.401 RESID 26 (V): N 117.975 117.975 118.843 -0.868 RESID 26 (V): HA 3.180 3.180 3.949 -0.769 RESID 26 (V): C 175.212 175.212 178.314 -3.102 RESID 26 (V): CA 66.539 66.539 65.380 1.159 RESID 26 (V): CB 31.406 31.406 30.977 0.430 RESID 26 (V): H 8.667 8.667 7.936 0.731 RESID 27 (S): N 112.988 112.988 116.078 -3.090 RESID 27 (S): HA 4.900 4.900 4.499 0.401 RESID 27 (S): C 172.256 172.256 175.244 -2.988 RESID 27 (S): CA 60.403 60.403 60.580 -0.177 RESID 27 (S): CB 63.131 63.131 63.041 0.090 RESID 27 (S): H 8.138 8.138 7.746 0.392 RESID 28 (K): N 119.278 119.278 117.887 1.391 RESID 28 (K): HA 4.060 4.060 4.162 -0.102 RESID 28 (K): C 174.753 174.753 177.234 -2.481 RESID 28 (K): CA 57.899 57.899 57.022 0.877 RESID 28 (K): CB 32.223 32.223 32.242 -0.019 RESID 28 (K): H 7.077 7.077 7.460 -0.383 RESID 29 (K): N 116.136 116.136 117.108 -0.972 RESID 29 (K): HA 4.260 4.260 4.349 -0.089 RESID 29 (K): C 173.137 173.137 176.878 -3.741 RESID 29 (K): CA 55.008 55.008 57.151 -2.143 RESID 29 (K): CB 33.689 33.689 34.462 -0.773 RESID 29 (K): H 7.452 7.452 8.024 -0.572 RESID 30 (R): N 116.823 116.823 116.815 0.008 RESID 30 (R): HA 4.470 4.470 4.553 -0.083 RESID 30 (R): C 169.632 169.632 173.531 -3.899 RESID 30 (R): CA 54.380 54.380 54.806 -0.426 RESID 30 (R): CB 31.072 31.072 32.040 -0.968 RESID 30 (R): H 8.079 8.079 7.797 0.282 RESID 31 (A): N 121.111 121.111 122.957 -1.846 RESID 31 (A): HA 4.460 4.460 4.772 -0.312 RESID 31 (A): C 175.120 175.120 176.785 -1.665 RESID 31 (A): CA 50.997 50.997 51.438 -0.440 RESID 31 (A): CB 18.095 18.095 18.723 -0.628 RESID 31 (A): H 7.929 7.929 8.380 -0.451 RESID 32 (I): N 123.829 123.829 120.485 3.344 RESID 32 (I): HA 4.390 4.390 4.475 -0.085 RESID 32 (I): C 173.398 173.398 174.778 -1.380 RESID 32 (I): CA 61.031 61.031 60.756 0.275 RESID 32 (I): CB 37.165 37.165 39.636 -2.471 RESID 32 (I): H 8.552 8.552 8.064 0.488 RESID 33 (K): N 130.536 130.536 127.431 3.105 RESID 33 (K): HA 4.020 4.020 4.397 -0.377 RESID 33 (K): C 174.009 174.009 175.803 -1.794 RESID 33 (K): CA 56.641 56.641 56.189 0.452 RESID 33 (K): CB 37.410 37.410 32.368 5.042 RESID 33 (K): H 9.444 9.444 8.470 0.974 RESID 34 (N): N 120.119 120.119 125.016 -4.897 RESID 34 (N): HA 4.780 4.780 4.865 -0.085 RESID 34 (N): C 171.824 171.824 174.980 -3.156 RESID 34 (N): CA 51.003 51.003 52.935 -1.933 RESID 34 (N): CB 38.288 38.288 40.239 -1.951 RESID 34 (N): H 8.724 8.724 8.585 0.139 RESID 35 (E): N 124.613 124.613 124.913 -0.300 RESID 35 (E): HA 4.290 4.290 4.088 0.202 RESID 35 (E): C 174.770 174.770 177.480 -2.710 RESID 35 (E): CA 59.307 59.307 59.657 -0.350 RESID 35 (E): CB 28.756 28.756 29.834 -1.078 RESID 35 (E): H 8.860 8.860 8.862 -0.002 RESID 36 (Q): N 118.117 118.117 118.971 -0.854 RESID 36 (Q): HA 4.780 4.780 4.146 0.634 RESID 36 (Q): C 176.083 176.083 178.225 -2.142 RESID 36 (Q): CA 59.141 59.141 58.911 0.230 RESID 36 (Q): CB 27.596 27.596 28.344 -0.748 RESID 36 (Q): H 8.346 8.346 8.479 -0.133 RESID 37 (L): N 119.945 119.945 120.320 -0.375 RESID 37 (L): HA 4.100 4.100 4.135 -0.035 RESID 37 (L): C 175.096 175.096 178.670 -3.574 RESID 37 (L): CA 57.387 57.387 57.700 -0.313 RESID 37 (L): CB 41.203 41.203 41.770 -0.567 RESID 37 (L): H 7.469 7.469 8.009 -0.540 RESID 38 (L): N 119.102 119.102 119.303 -0.201 RESID 38 (L): HA 4.130 4.130 3.984 0.146 RESID 38 (L): C 175.531 175.531 178.951 -3.420 RESID 38 (L): CA 57.873 57.873 58.395 -0.522 RESID 38 (L): CB 40.865 40.865 41.084 -0.219 RESID 38 (L): H 7.110 7.110 7.777 -0.667 RESID 39 (Q): N 118.022 118.022 118.938 -0.916 RESID 39 (Q): HA 3.930 3.930 4.090 -0.160 RESID 39 (Q): C 175.315 175.315 178.843 -3.528 RESID 39 (Q): CA 59.511 59.511 59.058 0.453 RESID 39 (Q): CB 27.894 27.894 28.622 -0.728 RESID 39 (Q): H 8.579 8.579 7.649 0.930 RESID 40 (L): N 120.372 120.372 120.703 -0.331 RESID 40 (L): HA 3.940 3.940 4.026 -0.086 RESID 40 (L): C 176.514 176.514 179.260 -2.746 RESID 40 (L): CA 57.627 57.627 58.052 -0.425 RESID 40 (L): CB 42.048 42.048 42.151 -0.103 RESID 40 (L): H 7.890 7.890 8.240 -0.350 RESID 41 (I): N 120.723 120.723 119.549 1.174 RESID 41 (I): HA 4.140 4.140 3.729 0.411 RESID 41 (I): C 174.220 174.220 177.616 -3.396 RESID 41 (I): CA 66.019 66.019 64.422 1.597 RESID 41 (I): CB 38.279 38.279 37.912 0.367 RESID 41 (I): H 8.106 8.106 8.532 -0.426 RESID 42 (F): N 119.850 119.850 121.968 -2.118 RESID 42 (F): HA 4.780 4.780 4.036 0.744 RESID 42 (F): C 173.670 173.670 177.053 -3.383 RESID 42 (F): CA 62.896 62.896 61.978 0.918 RESID 42 (F): CB 40.018 40.018 38.881 1.137 RESID 42 (F): H 8.695 8.695 8.224 0.471 RESID 43 (K): N 115.976 115.976 117.837 -1.861 RESID 43 (K): HA 4.020 4.020 3.654 0.366 RESID 43 (K): C 175.313 175.313 177.789 -2.476 RESID 43 (K): CA 58.890 58.890 58.599 0.291 RESID 43 (K): CB 32.519 32.519 32.310 0.209 RESID 43 (K): H 8.405 8.405 7.714 0.691 RESID 44 (S): N 112.481 112.481 113.470 -0.989 RESID 44 (S): HA 4.100 4.100 4.135 -0.035 RESID 44 (S): C 172.469 172.469 175.723 -3.254 RESID 44 (S): CA 61.017 61.017 61.225 -0.208 RESID 44 (S): CB 63.450 63.450 63.929 -0.479 RESID 44 (S): H 7.492 7.492 7.710 -0.218 RESID 45 (I): N 120.793 120.793 117.823 2.970 RESID 45 (I): HA 3.560 3.560 2.109 1.451 RESID 45 (I): C 174.535 174.535 175.406 -0.871 RESID 45 (I): CA 62.775 62.775 63.043 -0.268 RESID 45 (I): CB 37.979 37.979 38.068 -0.089 RESID 45 (I): H 7.407 7.407 7.709 -0.302 RESID 46 (D): N 118.226 118.226 118.738 -0.512 RESID 46 (D): HA 4.400 4.400 4.435 -0.035 RESID 46 (D): C 173.226 173.226 175.764 -2.538 RESID 46 (D): CA 52.245 52.245 53.371 -1.126 RESID 46 (D): CB 38.032 38.032 41.540 -3.508 RESID 46 (D): H 7.343 7.343 7.138 0.205 RESID 47 (A): N 130.084 130.084 129.396 0.688 RESID 47 (A): HA 4.390 4.390 3.957 0.433 RESID 47 (A): C 176.299 176.299 177.953 -1.654 RESID 47 (A): CA 54.566 54.566 54.331 0.235 RESID 47 (A): CB 19.220 19.220 19.404 -0.184 RESID 47 (A): H 7.742 7.742 8.512 -0.770 RESID 48 (D): N 113.283 113.283 113.533 -0.250 RESID 48 (D): HA 4.600 4.600 4.615 -0.015 RESID 48 (D): C 175.111 175.111 176.998 -1.887 RESID 48 (D): CA 52.510 52.510 53.212 -0.702 RESID 48 (D): CB 39.439 39.439 41.125 -1.686 RESID 48 (D): H 8.038 8.038 7.810 0.228 RESID 49 (G): C 172.256 172.256 174.678 -2.422 RESID 49 (G): CA 46.734 46.734 45.721 1.013 RESID 49 (G): H 7.775 7.775 7.908 -0.133 RESID 50 (N): N 119.017 119.017 118.730 0.287 RESID 50 (N): HA 4.630 4.630 4.635 -0.005 RESID 50 (N): C 173.670 173.670 176.665 -2.995 RESID 50 (N): CA 52.376 52.376 51.046 1.330 RESID 50 (N): CB 37.412 37.412 36.798 0.614 RESID 50 (N): H 8.155 8.155 7.924 0.231 RESID 51 (G): C 169.963 169.963 173.654 -3.691 RESID 51 (G): CA 45.237 45.237 47.246 -2.010 RESID 51 (G): H 10.668 10.668 8.694 1.974 RESID 52 (E): N 116.254 116.254 118.987 -2.733 RESID 52 (E): HA 4.960 4.960 5.066 -0.106 RESID 52 (E): C 171.378 171.378 175.258 -3.880 RESID 52 (E): CA 53.307 53.307 54.250 -0.943 RESID 52 (E): CB 33.081 33.081 32.355 0.726 RESID 52 (E): H 7.579 7.579 8.293 -0.714 RESID 53 (I): N 126.770 126.770 121.846 4.924 RESID 53 (I): HA 4.980 4.980 4.970 0.010 RESID 53 (I): C 172.922 172.922 176.463 -3.541 RESID 53 (I): CA 59.646 59.646 61.046 -1.400 RESID 53 (I): CB 38.017 38.017 38.852 -0.835 RESID 53 (I): H 9.661 9.661 9.095 0.566 RESID 54 (D): N 128.225 128.225 126.987 1.238 RESID 54 (D): HA 4.910 4.910 5.250 -0.340 RESID 54 (D): C 173.562 173.562 178.031 -4.469 RESID 54 (D): CA 51.892 51.892 53.561 -1.669 RESID 54 (D): CB 41.900 41.900 41.604 0.296 RESID 54 (D): H 8.771 8.771 9.310 -0.539 RESID 55 (Q): N 116.090 116.090 121.331 -5.241 RESID 55 (Q): HA 3.340 3.340 2.583 0.757 RESID 55 (Q): C 175.643 175.643 177.486 -1.843 RESID 55 (Q): CA 59.645 59.645 59.481 0.164 RESID 55 (Q): CB 27.897 27.897 28.078 -0.181 RESID 55 (Q): H 8.563 8.563 8.611 -0.048 RESID 56 (N): N 119.830 119.830 119.361 0.469 RESID 56 (N): HA 4.770 4.770 4.252 0.518 RESID 56 (N): C 178.242 178.242 177.371 0.871 RESID 56 (N): CA 55.887 55.887 56.874 -0.987 RESID 56 (N): CB 38.263 38.263 38.122 0.141 RESID 56 (N): H 8.205 8.205 8.575 -0.370 RESID 57 (E): N 123.242 123.242 120.125 3.117 RESID 57 (E): HA 4.010 4.010 3.997 0.013 RESID 57 (E): C 177.498 177.498 179.143 -1.645 RESID 57 (E): CA 58.640 58.640 59.275 -0.635 RESID 57 (E): CB 29.624 29.624 29.351 0.273 RESID 57 (E): H 9.079 9.079 8.108 0.971 RESID 58 (F): N 119.057 119.057 120.809 -1.752 RESID 58 (F): HA 4.030 4.030 4.375 -0.345 RESID 58 (F): C 173.784 173.784 177.388 -3.604 RESID 58 (F): CA 61.744 61.744 61.473 0.271 RESID 58 (F): CB 39.581 39.581 39.047 0.534 RESID 58 (F): H 8.795 8.795 8.287 0.508 RESID 59 (A): N 120.919 120.919 121.687 -0.768 RESID 59 (A): HA 3.960 3.960 4.069 -0.109 RESID 59 (A): C 177.602 177.602 179.348 -1.746 RESID 59 (A): CA 54.928 54.928 55.002 -0.074 RESID 59 (A): CB 17.791 17.791 18.262 -0.471 RESID 59 (A): H 8.158 8.158 8.151 0.007 RESID 60 (K): N 116.767 116.767 116.963 -0.196 RESID 60 (K): HA 4.050 4.050 4.080 -0.030 RESID 60 (K): C 175.309 175.309 178.281 -2.972 RESID 60 (K): CA 58.274 58.274 58.362 -0.089 RESID 60 (K): CB 32.221 32.221 32.620 -0.399 RESID 60 (K): H 7.554 7.554 7.911 -0.357 RESID 61 (F): N 118.086 118.086 120.466 -2.380 RESID 61 (F): HA 4.490 4.490 4.303 0.187 RESID 61 (F): C 173.559 173.559 175.259 -1.700 RESID 61 (F): CA 58.521 58.521 57.269 1.252 RESID 61 (F): CB 40.039 40.039 39.661 0.378 RESID 61 (F): H 7.231 7.231 7.715 -0.483 RESID 62 (Y): N 120.802 120.802 122.558 -1.756 RESID 62 (Y): HA 4.470 4.470 3.692 0.778 RESID 62 (Y): C 173.559 173.559 175.586 -2.027 RESID 62 (Y): CA 60.888 60.888 59.637 1.251 RESID 62 (Y): CB 38.274 38.274 37.993 0.281 RESID 62 (Y): H 8.301 8.301 7.938 0.363 RESID 63 (G): N 132.741 132.741 116.258 16.483 RESID 63 (G): C 172.799 172.799 174.984 -2.185 RESID 63 (G): CA 46.252 46.252 44.961 1.291 RESID 63 (G): H 8.293 8.293 7.906 0.387 RESID 64 (S): N 115.064 115.064 115.910 -0.846 RESID 64 (S): HA 4.780 4.780 4.491 0.289 RESID 64 (S): C 170.939 170.939 175.738 -4.799 RESID 64 (S): CA 60.525 60.525 58.044 2.481 RESID 64 (S): CB 63.430 63.430 63.089 0.341 RESID 64 (S): H 7.833 7.833 7.775 0.058 RESID 65 (I): N 112.928 112.928 121.039 -8.111 RESID 65 (I): HA 4.260 4.260 4.187 0.073 RESID 65 (I): C 175.695 175.695 175.982 -0.287 RESID 65 (I): CA 59.752 59.752 61.115 -1.363 RESID 65 (I): CB 39.722 39.722 37.913 1.810 RESID 65 (I): H 6.935 6.935 7.654 -0.719 N HA C CA CB H RESID 6 (F): -2.124 -0.114 -1.438 1.711 0.233 -0.870 RESID 7 (K): -2.351 -0.106 -3.064 1.090 0.147 -0.162 RESID 8 (E): -0.905 -0.236 -3.522 -0.417 -0.393 -0.602 RESID 9 (I): 1.597 -0.429 0.771 1.063 0.416 -0.522 RESID 10 (D): -2.671 -0.724 -2.924 -1.207 -0.559 0.059 RESID 11 (V): 1.957 0.044 -1.637 -0.114 0.686 0.065 RESID 12 (N): -1.773 0.111 -2.875 -0.907 -0.591 -0.125 RESID 13 (G): 0.449 ----- -2.798 0.395 ----- -0.289 RESID 14 (D): -0.547 -0.134 -2.631 -0.201 -1.392 0.152 RESID 15 (G): 10.900 ----- -3.633 0.013 ----- 1.448 RESID 16 (A): 0.917 -0.874 -3.462 -0.853 -0.449 -0.044 RESID 17 (V): 6.554 0.008 -2.818 0.006 -1.579 0.470 RESID 18 (S): 2.940 -0.177 -4.134 -1.792 1.070 0.791 RESID 19 (Y): 3.400 0.878 -3.342 1.185 0.284 1.035 RESID 20 (E): -2.300 0.965 -1.675 -0.015 0.121 1.061 RESID 21 (E): 1.808 0.832 -1.081 -0.624 -1.312 -0.344 RESID 22 (V): 2.393 -0.315 -4.283 0.776 -0.330 -0.240 RESID 23 (K): 1.608 -0.487 -3.399 0.825 -0.471 0.706 RESID 24 (A): -0.657 -0.035 -2.018 -0.251 -0.249 0.039 RESID 25 (F): -1.231 0.085 -3.423 -0.263 0.358 -0.401 RESID 26 (V): -0.868 -0.769 -3.102 1.159 0.430 0.731 RESID 27 (S): -3.090 0.401 -2.988 -0.177 0.090 0.392 RESID 28 (K): 1.391 -0.102 -2.481 0.877 -0.019 -0.383 RESID 29 (K): -0.972 -0.089 -3.741 -2.143 -0.773 -0.572 RESID 30 (R): 0.008 -0.083 -3.899 -0.426 -0.968 0.282 RESID 31 (A): -1.846 -0.312 -1.665 -0.440 -0.628 -0.451 RESID 32 (I): 3.344 -0.085 -1.380 0.275 -2.471 0.488 RESID 33 (K): 3.105 -0.377 -1.794 0.452 5.042 0.974 RESID 34 (N): -4.897 -0.085 -3.156 -1.933 -1.951 0.139 RESID 35 (E): -0.300 0.202 -2.710 -0.350 -1.078 -0.002 RESID 36 (Q): -0.854 0.634 -2.142 0.230 -0.748 -0.133 RESID 37 (L): -0.375 -0.035 -3.574 -0.313 -0.567 -0.540 RESID 38 (L): -0.201 0.146 -3.420 -0.522 -0.219 -0.667 RESID 39 (Q): -0.916 -0.160 -3.528 0.453 -0.728 0.930 RESID 40 (L): -0.331 -0.086 -2.746 -0.425 -0.103 -0.350 RESID 41 (I): 1.174 0.411 -3.396 1.597 0.367 -0.426 RESID 42 (F): -2.118 0.744 -3.383 0.918 1.137 0.471 RESID 43 (K): -1.861 0.366 -2.476 0.291 0.209 0.691 RESID 44 (S): -0.989 -0.035 -3.254 -0.208 -0.479 -0.218 RESID 45 (I): 2.970 1.451 -0.871 -0.268 -0.089 -0.302 RESID 46 (D): -0.512 -0.035 -2.538 -1.126 -3.508 0.205 RESID 47 (A): 0.688 0.433 -1.654 0.235 -0.184 -0.770 RESID 48 (D): -0.250 -0.015 -1.887 -0.702 -1.686 0.228 RESID 49 (G): ----- ----- -2.422 1.013 ----- -0.133 RESID 50 (N): 0.287 -0.005 -2.995 1.330 0.614 0.231 RESID 51 (G): ----- ----- -3.691 -2.010 ----- 1.974 RESID 52 (E): -2.733 -0.106 -3.880 -0.943 0.726 -0.714 RESID 53 (I): 4.924 0.010 -3.541 -1.400 -0.835 0.566 RESID 54 (D): 1.238 -0.340 -4.469 -1.669 0.296 -0.539 RESID 55 (Q): -5.241 0.757 -1.843 0.164 -0.181 -0.048 RESID 56 (N): 0.469 0.518 0.871 -0.987 0.141 -0.370 RESID 57 (E): 3.117 0.013 -1.645 -0.635 0.273 0.971 RESID 58 (F): -1.752 -0.345 -3.604 0.271 0.534 0.508 RESID 59 (A): -0.768 -0.109 -1.746 -0.074 -0.471 0.007 RESID 60 (K): -0.196 -0.030 -2.972 -0.089 -0.399 -0.357 RESID 61 (F): -2.380 0.187 -1.700 1.252 0.378 -0.483 RESID 62 (Y): -1.756 0.778 -2.027 1.251 0.281 0.363 RESID 63 (G): 16.483 ----- -2.185 1.291 ----- 0.387 RESID 64 (S): -0.846 0.289 -4.799 2.481 0.341 0.058 RESID 65 (I): -8.111 0.073 -0.287 -1.363 1.810 -0.719 DATA CS_STAT_INFO N RMS: 3.550 ppm Count: 59 Average Difference: -0.306 +/- 3.567 ppm DATA CS_STAT_INFO HA RMS: 0.499 ppm Count: 62 Average Difference: -0.140 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 2.869 ppm Count: 60 Average Difference: 2.635 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 61 Average Difference: 0.010 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 56 Average Difference: 0.149 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 61 Average Difference: -0.077 +/- 0.590 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.688 2.981 RESID 5 (L): HA 4.210 4.210 3.989 0.221 RESID 5 (L): CA 58.825 58.825 57.184 1.641 RESID 5 (L): CB 42.265 42.265 41.221 1.044 RESID 5 (L): H 7.998 7.998 7.957 0.041 RESID 6 (F): N 117.996 117.996 120.013 -2.017 RESID 6 (F): HA 3.860 3.860 3.716 0.144 RESID 6 (F): C 175.520 175.520 176.668 -1.148 RESID 6 (F): CA 63.214 63.214 61.073 2.141 RESID 6 (F): CB 39.018 39.018 38.444 0.575 RESID 6 (F): H 7.276 7.276 7.930 -0.654 RESID 7 (K): N 114.616 114.616 117.053 -2.437 RESID 7 (K): HA 3.961 3.961 3.801 0.160 RESID 7 (K): C 175.105 175.105 177.852 -2.747 RESID 7 (K): CA 58.770 58.770 58.859 -0.090 RESID 7 (K): CB 32.237 32.237 32.148 0.089 RESID 7 (K): H 7.523 7.523 7.461 0.062 RESID 8 (E): N 117.996 117.996 118.904 -0.908 RESID 8 (E): HA 3.860 3.860 4.011 -0.151 RESID 8 (E): C 174.994 174.994 178.132 -3.138 RESID 8 (E): CA 58.259 58.259 58.657 -0.398 RESID 8 (E): CB 29.303 29.303 30.025 -0.722 RESID 8 (E): H 7.276 7.276 7.630 -0.354 RESID 9 (I): N 117.880 117.880 116.107 1.773 RESID 9 (I): HA 3.442 3.442 3.734 -0.292 RESID 9 (I): C 177.620 177.620 176.633 0.987 RESID 9 (I): CA 63.411 63.411 62.099 1.312 RESID 9 (I): CB 37.711 37.711 36.926 0.785 RESID 9 (I): H 7.166 7.166 7.431 -0.265 RESID 10 (D): N 119.154 119.154 121.536 -2.382 RESID 10 (D): HA 3.852 3.852 4.471 -0.619 RESID 10 (D): C 174.446 174.446 176.927 -2.481 RESID 10 (D): CA 52.387 52.387 53.200 -0.813 RESID 10 (D): CB 38.297 38.297 38.841 -0.544 RESID 10 (D): H 7.629 7.629 7.450 0.179 RESID 11 (V): N 124.080 124.080 123.315 0.765 RESID 11 (V): HA 3.810 3.810 3.743 0.067 RESID 11 (V): C 174.883 174.883 176.696 -1.813 RESID 11 (V): CA 64.888 64.888 64.602 0.286 RESID 11 (V): CB 31.920 31.920 31.223 0.697 RESID 11 (V): H 7.956 7.956 7.762 0.194 RESID 12 (N): N 114.490 114.490 116.258 -1.768 RESID 12 (N): HA 4.760 4.760 4.629 0.131 RESID 12 (N): C 173.671 173.671 176.642 -2.971 RESID 12 (N): CA 51.618 51.618 52.656 -1.038 RESID 12 (N): CB 36.572 36.572 37.161 -0.589 RESID 12 (N): H 7.630 7.630 7.833 -0.203 RESID 13 (G): N 109.255 109.255 108.813 0.442 RESID 13 (G): C 172.031 172.031 174.792 -2.761 RESID 13 (G): CA 46.998 46.998 46.562 0.436 RESID 13 (G): H 7.643 7.643 7.995 -0.352 RESID 14 (D): N 118.441 118.441 119.037 -0.596 RESID 14 (D): HA 4.530 4.530 4.636 -0.106 RESID 14 (D): C 174.877 174.877 177.493 -2.616 RESID 14 (D): CA 52.873 52.873 53.095 -0.222 RESID 14 (D): CB 40.029 40.029 41.378 -1.349 RESID 14 (D): H 7.956 7.956 7.771 0.185 RESID 15 (G): N 118.441 118.441 107.597 10.844 RESID 15 (G): C 169.627 169.627 173.201 -3.574 RESID 15 (G): CA 45.873 45.873 45.747 0.126 RESID 15 (G): H 10.286 10.286 8.736 1.550 RESID 16 (A): N 122.512 122.512 121.370 1.142 RESID 16 (A): HA 4.930 4.930 5.552 -0.622 RESID 16 (A): C 172.696 172.696 175.970 -3.274 RESID 16 (A): CA 49.879 49.879 50.937 -1.058 RESID 16 (A): CB 22.138 22.138 22.515 -0.377 RESID 16 (A): H 7.883 7.883 7.987 -0.104 RESID 17 (V): N 124.615 124.615 124.138 0.477 RESID 17 (V): HA 4.940 4.940 4.608 0.332 RESID 17 (V): C 172.461 172.461 175.644 -3.183 RESID 17 (V): CA 60.441 60.441 60.041 0.400 RESID 17 (V): CB 32.536 32.536 34.099 -1.563 RESID 17 (V): H 9.373 9.373 8.865 0.508 RESID 18 (S): N 125.090 125.090 124.323 0.767 RESID 18 (S): HA 4.970 4.970 5.244 -0.274 RESID 18 (S): C 172.145 172.145 175.976 -3.831 RESID 18 (S): CA 55.641 55.641 57.580 -1.939 RESID 18 (S): CB 66.313 66.313 64.563 1.750 RESID 18 (S): H 8.885 8.885 8.634 0.251 RESID 19 (Y): N 123.319 123.319 120.789 2.530 RESID 19 (Y): HA 4.960 4.960 4.048 0.912 RESID 19 (Y): C 174.218 174.218 177.474 -3.256 RESID 19 (Y): CA 62.398 62.398 61.497 0.901 RESID 19 (Y): CB 36.859 36.859 36.334 0.526 RESID 19 (Y): H 9.180 9.180 8.198 0.982 RESID 20 (E): N 117.323 117.323 119.779 -2.456 RESID 20 (E): HA 4.780 4.780 3.791 0.989 RESID 20 (E): C 177.285 177.285 178.738 -1.453 RESID 20 (E): CA 59.770 59.770 59.137 0.633 RESID 20 (E): CB 28.465 28.465 27.856 0.609 RESID 20 (E): H 8.520 8.520 7.435 1.085 RESID 21 (E): N 120.067 120.067 120.589 -0.522 RESID 21 (E): HA 4.780 4.780 4.008 0.772 RESID 21 (E): C 177.617 177.617 178.739 -1.122 RESID 21 (E): CA 58.901 58.901 59.251 -0.350 RESID 21 (E): CB 27.898 27.898 29.296 -1.398 RESID 21 (E): H 7.738 7.738 7.803 -0.065 RESID 22 (V): N 122.931 122.931 121.029 1.902 RESID 22 (V): HA 3.500 3.500 3.863 -0.363 RESID 22 (V): C 173.899 173.899 178.098 -4.199 RESID 22 (V): CA 67.530 67.530 66.744 0.786 RESID 22 (V): CB 30.781 30.781 31.415 -0.634 RESID 22 (V): H 8.110 8.110 8.347 -0.237 RESID 23 (K): N 120.609 120.609 119.182 1.427 RESID 23 (K): HA 3.500 3.500 3.980 -0.480 RESID 23 (K): C 175.965 175.965 179.231 -3.266 RESID 23 (K): CA 60.155 60.155 59.009 1.146 RESID 23 (K): CB 31.640 31.640 31.952 -0.312 RESID 23 (K): H 8.613 8.613 7.951 0.662 RESID 24 (A): N 121.619 121.619 122.329 -0.710 RESID 24 (A): HA 4.020 4.020 4.070 -0.050 RESID 24 (A): C 176.843 176.843 178.923 -2.080 RESID 24 (A): CA 54.755 54.755 55.062 -0.307 RESID 24 (A): CB 18.084 18.084 18.386 -0.302 RESID 24 (A): H 8.038 8.038 8.055 -0.017 RESID 25 (F): N 118.380 118.380 119.750 -1.370 RESID 25 (F): HA 4.220 4.220 4.169 0.051 RESID 25 (F): C 174.657 174.657 178.133 -3.476 RESID 25 (F): CA 61.143 61.143 59.536 1.607 RESID 25 (F): CB 39.566 39.566 38.733 0.834 RESID 25 (F): H 7.668 7.668 8.102 -0.434 RESID 26 (V): N 117.975 117.975 118.638 -0.663 RESID 26 (V): HA 3.180 3.180 3.512 -0.332 RESID 26 (V): C 175.212 175.212 178.036 -2.824 RESID 26 (V): CA 66.539 66.539 65.584 0.955 RESID 26 (V): CB 31.406 31.406 31.393 0.013 RESID 26 (V): H 8.667 8.667 7.889 0.778 RESID 27 (S): N 112.988 112.988 116.286 -3.298 RESID 27 (S): HA 4.900 4.900 4.501 0.399 RESID 27 (S): C 172.256 172.256 175.705 -3.449 RESID 27 (S): CA 60.403 60.403 60.864 -0.461 RESID 27 (S): CB 63.131 63.131 63.011 0.120 RESID 27 (S): H 8.138 8.138 7.821 0.317 RESID 28 (K): N 119.278 119.278 119.411 -0.133 RESID 28 (K): HA 4.060 4.060 4.229 -0.169 RESID 28 (K): C 174.753 174.753 177.119 -2.366 RESID 28 (K): CA 57.899 57.899 57.474 0.425 RESID 28 (K): CB 32.223 32.223 32.667 -0.444 RESID 28 (K): H 7.077 7.077 7.556 -0.479 RESID 29 (K): N 116.136 116.136 116.741 -0.605 RESID 29 (K): HA 4.260 4.260 4.398 -0.138 RESID 29 (K): C 173.137 173.137 176.245 -3.108 RESID 29 (K): CA 55.008 55.008 56.390 -1.382 RESID 29 (K): CB 33.689 33.689 34.020 -0.331 RESID 29 (K): H 7.452 7.452 7.870 -0.418 RESID 30 (R): N 116.823 116.823 116.409 0.414 RESID 30 (R): HA 4.470 4.470 4.468 0.002 RESID 30 (R): C 169.632 169.632 173.658 -4.026 RESID 30 (R): CA 54.380 54.380 55.454 -1.074 RESID 30 (R): CB 31.072 31.072 31.773 -0.701 RESID 30 (R): H 8.079 8.079 7.425 0.654 RESID 31 (A): N 121.111 121.111 122.962 -1.851 RESID 31 (A): HA 4.460 4.460 4.635 -0.175 RESID 31 (A): C 175.120 175.120 176.499 -1.379 RESID 31 (A): CA 50.997 50.997 51.442 -0.445 RESID 31 (A): CB 18.095 18.095 18.872 -0.777 RESID 31 (A): H 7.929 7.929 8.352 -0.423 RESID 32 (I): N 123.829 123.829 124.506 -0.677 RESID 32 (I): HA 4.390 4.390 4.344 0.046 RESID 32 (I): C 173.398 173.398 174.301 -0.903 RESID 32 (I): CA 61.031 61.031 60.438 0.593 RESID 32 (I): CB 37.165 37.165 40.818 -3.653 RESID 32 (I): H 8.552 8.552 8.227 0.325 RESID 33 (K): N 130.536 130.536 129.235 1.301 RESID 33 (K): HA 4.020 4.020 4.419 -0.399 RESID 33 (K): C 174.009 174.009 175.589 -1.580 RESID 33 (K): CA 56.641 56.641 56.255 0.386 RESID 33 (K): CB 37.410 37.410 32.160 5.250 RESID 33 (K): H 9.444 9.444 8.351 1.093 RESID 34 (N): N 120.119 120.119 124.813 -4.694 RESID 34 (N): HA 4.780 4.780 4.856 -0.076 RESID 34 (N): C 171.824 171.824 175.068 -3.244 RESID 34 (N): CA 51.003 51.003 52.873 -1.870 RESID 34 (N): CB 38.288 38.288 40.409 -2.121 RESID 34 (N): H 8.724 8.724 8.560 0.164 RESID 35 (E): N 124.613 124.613 124.857 -0.244 RESID 35 (E): HA 4.290 4.290 4.063 0.227 RESID 35 (E): C 174.770 174.770 177.594 -2.824 RESID 35 (E): CA 59.307 59.307 59.312 -0.005 RESID 35 (E): CB 28.756 28.756 29.702 -0.946 RESID 35 (E): H 8.860 8.860 8.856 0.004 RESID 36 (Q): N 118.117 118.117 120.147 -2.030 RESID 36 (Q): HA 4.780 4.780 4.177 0.603 RESID 36 (Q): C 176.083 176.083 178.491 -2.408 RESID 36 (Q): CA 59.141 59.141 58.922 0.219 RESID 36 (Q): CB 27.596 27.596 28.522 -0.926 RESID 36 (Q): H 8.346 8.346 8.366 -0.020 RESID 37 (L): N 119.945 119.945 121.042 -1.097 RESID 37 (L): HA 4.100 4.100 4.132 -0.032 RESID 37 (L): C 175.096 175.096 178.757 -3.661 RESID 37 (L): CA 57.387 57.387 57.754 -0.367 RESID 37 (L): CB 41.203 41.203 41.339 -0.136 RESID 37 (L): H 7.469 7.469 8.215 -0.746 RESID 38 (L): N 119.102 119.102 119.598 -0.496 RESID 38 (L): HA 4.130 4.130 4.000 0.130 RESID 38 (L): C 175.531 175.531 178.918 -3.387 RESID 38 (L): CA 57.873 57.873 58.538 -0.666 RESID 38 (L): CB 40.865 40.865 41.067 -0.202 RESID 38 (L): H 7.110 7.110 7.773 -0.663 RESID 39 (Q): N 118.022 118.022 118.595 -0.573 RESID 39 (Q): HA 3.930 3.930 4.119 -0.189 RESID 39 (Q): C 175.315 175.315 178.905 -3.590 RESID 39 (Q): CA 59.511 59.511 58.706 0.805 RESID 39 (Q): CB 27.894 27.894 28.460 -0.566 RESID 39 (Q): H 8.579 8.579 7.785 0.794 RESID 40 (L): N 120.372 120.372 120.824 -0.452 RESID 40 (L): HA 3.940 3.940 4.005 -0.065 RESID 40 (L): C 176.514 176.514 179.147 -2.633 RESID 40 (L): CA 57.627 57.627 58.084 -0.457 RESID 40 (L): CB 42.048 42.048 42.196 -0.148 RESID 40 (L): H 7.890 7.890 8.281 -0.391 RESID 41 (I): N 120.723 120.723 118.887 1.836 RESID 41 (I): HA 4.140 4.140 3.733 0.407 RESID 41 (I): C 174.220 174.220 178.358 -4.138 RESID 41 (I): CA 66.019 66.019 64.100 1.919 RESID 41 (I): CB 38.279 38.279 36.659 1.620 RESID 41 (I): H 8.106 8.106 8.580 -0.474 RESID 42 (F): N 119.850 119.850 122.345 -2.495 RESID 42 (F): HA 4.780 4.780 4.084 0.696 RESID 42 (F): C 173.670 173.670 177.077 -3.407 RESID 42 (F): CA 62.896 62.896 61.880 1.016 RESID 42 (F): CB 40.018 40.018 38.768 1.250 RESID 42 (F): H 8.695 8.695 8.446 0.249 RESID 43 (K): N 115.976 115.976 117.981 -2.005 RESID 43 (K): HA 4.020 4.020 3.638 0.382 RESID 43 (K): C 175.313 175.313 177.757 -2.444 RESID 43 (K): CA 58.890 58.890 58.642 0.249 RESID 43 (K): CB 32.519 32.519 32.327 0.192 RESID 43 (K): H 8.405 8.405 7.720 0.685 RESID 44 (S): N 112.481 112.481 113.892 -1.411 RESID 44 (S): HA 4.100 4.100 4.168 -0.068 RESID 44 (S): C 172.469 172.469 175.761 -3.292 RESID 44 (S): CA 61.017 61.017 60.875 0.142 RESID 44 (S): CB 63.450 63.450 63.535 -0.085 RESID 44 (S): H 7.492 7.492 7.665 -0.173 RESID 45 (I): N 120.793 120.793 118.331 2.462 RESID 45 (I): HA 3.560 3.560 2.178 1.382 RESID 45 (I): C 174.535 174.535 175.631 -1.096 RESID 45 (I): CA 62.775 62.775 63.274 -0.499 RESID 45 (I): CB 37.979 37.979 38.206 -0.227 RESID 45 (I): H 7.407 7.407 7.760 -0.353 RESID 46 (D): N 118.226 118.226 119.346 -1.120 RESID 46 (D): HA 4.400 4.400 4.465 -0.065 RESID 46 (D): C 173.226 173.226 175.703 -2.477 RESID 46 (D): CA 52.245 52.245 53.585 -1.340 RESID 46 (D): CB 38.032 38.032 41.485 -3.453 RESID 46 (D): H 7.343 7.343 7.364 -0.021 RESID 47 (A): N 130.084 130.084 128.445 1.639 RESID 47 (A): HA 4.390 4.390 3.975 0.415 RESID 47 (A): C 176.299 176.299 177.875 -1.576 RESID 47 (A): CA 54.566 54.566 54.270 0.296 RESID 47 (A): CB 19.220 19.220 19.342 -0.122 RESID 47 (A): H 7.742 7.742 8.486 -0.744 RESID 48 (D): N 113.283 113.283 113.568 -0.285 RESID 48 (D): HA 4.600 4.600 4.624 -0.024 RESID 48 (D): C 175.111 175.111 177.005 -1.894 RESID 48 (D): CA 52.510 52.510 53.201 -0.691 RESID 48 (D): CB 39.439 39.439 41.093 -1.653 RESID 48 (D): H 8.038 8.038 7.818 0.220 RESID 49 (G): C 172.256 172.256 174.704 -2.448 RESID 49 (G): CA 46.734 46.734 45.741 0.993 RESID 49 (G): H 7.775 7.775 7.894 -0.119 RESID 50 (N): N 119.017 119.017 118.740 0.277 RESID 50 (N): HA 4.630 4.630 4.641 -0.011 RESID 50 (N): C 173.670 173.670 176.651 -2.981 RESID 50 (N): CA 52.376 52.376 51.031 1.345 RESID 50 (N): CB 37.412 37.412 36.801 0.611 RESID 50 (N): H 8.155 8.155 7.943 0.212 RESID 51 (G): C 169.963 169.963 173.660 -3.697 RESID 51 (G): CA 45.237 45.237 47.241 -2.004 RESID 51 (G): H 10.668 10.668 8.667 2.001 RESID 52 (E): N 116.254 116.254 118.927 -2.673 RESID 52 (E): HA 4.960 4.960 5.060 -0.100 RESID 52 (E): C 171.378 171.378 175.295 -3.917 RESID 52 (E): CA 53.307 53.307 54.224 -0.917 RESID 52 (E): CB 33.081 33.081 32.286 0.795 RESID 52 (E): H 7.579 7.579 8.297 -0.718 RESID 53 (I): N 126.770 126.770 122.065 4.705 RESID 53 (I): HA 4.980 4.980 4.927 0.053 RESID 53 (I): C 172.922 172.922 176.545 -3.623 RESID 53 (I): CA 59.646 59.646 61.323 -1.677 RESID 53 (I): CB 38.017 38.017 38.546 -0.529 RESID 53 (I): H 9.661 9.661 9.137 0.524 RESID 54 (D): N 128.225 128.225 127.739 0.486 RESID 54 (D): HA 4.910 4.910 5.276 -0.366 RESID 54 (D): C 173.562 173.562 177.918 -4.356 RESID 54 (D): CA 51.892 51.892 54.483 -2.591 RESID 54 (D): CB 41.900 41.900 41.953 -0.053 RESID 54 (D): H 8.771 8.771 9.336 -0.565 RESID 55 (Q): N 116.090 116.090 121.484 -5.394 RESID 55 (Q): HA 3.340 3.340 3.019 0.321 RESID 55 (Q): C 175.643 175.643 177.575 -1.932 RESID 55 (Q): CA 59.645 59.645 59.955 -0.310 RESID 55 (Q): CB 27.897 27.897 28.364 -0.467 RESID 55 (Q): H 8.563 8.563 8.697 -0.134 RESID 56 (N): N 119.830 119.830 119.570 0.260 RESID 56 (N): HA 4.770 4.770 4.371 0.399 RESID 56 (N): C 178.242 178.242 177.720 0.522 RESID 56 (N): CA 55.887 55.887 55.974 -0.087 RESID 56 (N): CB 38.263 38.263 37.444 0.820 RESID 56 (N): H 8.205 8.205 8.701 -0.496 RESID 57 (E): N 123.242 123.242 120.347 2.895 RESID 57 (E): HA 4.010 4.010 4.001 0.009 RESID 57 (E): C 177.498 177.498 179.127 -1.629 RESID 57 (E): CA 58.640 58.640 59.505 -0.865 RESID 57 (E): CB 29.624 29.624 29.446 0.178 RESID 57 (E): H 9.079 9.079 8.078 1.001 RESID 58 (F): N 119.057 119.057 121.014 -1.957 RESID 58 (F): HA 4.030 4.030 4.348 -0.318 RESID 58 (F): C 173.784 173.784 177.346 -3.562 RESID 58 (F): CA 61.744 61.744 61.500 0.244 RESID 58 (F): CB 39.581 39.581 38.982 0.599 RESID 58 (F): H 8.795 8.795 8.546 0.249 RESID 59 (A): N 120.919 120.919 121.950 -1.031 RESID 59 (A): HA 3.960 3.960 4.262 -0.302 RESID 59 (A): C 177.602 177.602 179.468 -1.866 RESID 59 (A): CA 54.928 54.928 54.704 0.224 RESID 59 (A): CB 17.791 17.791 18.548 -0.757 RESID 59 (A): H 8.158 8.158 8.444 -0.286 RESID 60 (K): N 116.767 116.767 116.002 0.765 RESID 60 (K): HA 4.050 4.050 4.076 -0.026 RESID 60 (K): C 175.309 175.309 177.959 -2.650 RESID 60 (K): CA 58.274 58.274 58.202 0.072 RESID 60 (K): CB 32.221 32.221 32.500 -0.279 RESID 60 (K): H 7.554 7.554 8.010 -0.456 RESID 61 (F): N 118.086 118.086 120.179 -2.093 RESID 61 (F): HA 4.490 4.490 4.235 0.255 RESID 61 (F): C 173.559 173.559 175.411 -1.852 RESID 61 (F): CA 58.521 58.521 57.261 1.260 RESID 61 (F): CB 40.039 40.039 39.541 0.498 RESID 61 (F): H 7.231 7.231 7.708 -0.477 RESID 62 (Y): N 120.802 120.802 122.304 -1.502 RESID 62 (Y): HA 4.470 4.470 3.604 0.866 RESID 62 (Y): C 173.559 173.559 175.610 -2.051 RESID 62 (Y): CA 60.888 60.888 59.859 1.029 RESID 62 (Y): CB 38.274 38.274 37.974 0.299 RESID 62 (Y): H 8.301 8.301 7.940 0.361 RESID 63 (G): N 132.741 132.741 115.155 17.586 RESID 63 (G): C 172.799 172.799 174.851 -2.052 RESID 63 (G): CA 46.252 46.252 45.154 1.098 RESID 63 (G): H 8.293 8.293 7.897 0.396 RESID 64 (S): N 115.064 115.064 115.391 -0.327 RESID 64 (S): HA 4.780 4.780 4.557 0.223 RESID 64 (S): C 170.939 170.939 175.338 -4.399 RESID 64 (S): CA 60.525 60.525 57.334 3.191 RESID 64 (S): CB 63.430 63.430 63.329 0.101 RESID 64 (S): H 7.833 7.833 7.721 0.112 RESID 65 (I): N 112.928 112.928 121.883 -8.955 RESID 65 (I): HA 4.260 4.260 4.175 0.085 RESID 65 (I): C 175.695 175.695 175.798 -0.103 RESID 65 (I): CA 59.752 59.752 60.982 -1.230 RESID 65 (I): CB 39.722 39.722 37.707 2.015 RESID 65 (I): H 6.935 6.935 7.645 -0.710 N HA C CA CB H RESID 6 (F): -2.017 0.144 -1.148 2.141 0.575 -0.654 RESID 7 (K): -2.437 0.160 -2.747 -0.090 0.089 0.062 RESID 8 (E): -0.908 -0.151 -3.138 -0.398 -0.722 -0.354 RESID 9 (I): 1.773 -0.292 0.987 1.312 0.785 -0.265 RESID 10 (D): -2.382 -0.619 -2.481 -0.813 -0.544 0.179 RESID 11 (V): 0.765 0.067 -1.813 0.286 0.697 0.194 RESID 12 (N): -1.768 0.131 -2.971 -1.038 -0.589 -0.203 RESID 13 (G): 0.442 ----- -2.761 0.436 ----- -0.352 RESID 14 (D): -0.596 -0.106 -2.616 -0.222 -1.349 0.185 RESID 15 (G): 10.844 ----- -3.574 0.126 ----- 1.550 RESID 16 (A): 1.142 -0.622 -3.274 -1.058 -0.377 -0.104 RESID 17 (V): 0.477 0.332 -3.183 0.400 -1.563 0.508 RESID 18 (S): 0.767 -0.274 -3.831 -1.939 1.750 0.251 RESID 19 (Y): 2.530 0.912 -3.256 0.901 0.526 0.982 RESID 20 (E): -2.456 0.989 -1.453 0.633 0.609 1.085 RESID 21 (E): -0.522 0.772 -1.122 -0.350 -1.398 -0.065 RESID 22 (V): 1.902 -0.363 -4.199 0.786 -0.634 -0.237 RESID 23 (K): 1.427 -0.480 -3.266 1.146 -0.312 0.662 RESID 24 (A): -0.710 -0.050 -2.080 -0.307 -0.302 -0.017 RESID 25 (F): -1.370 0.051 -3.476 1.607 0.834 -0.434 RESID 26 (V): -0.663 -0.332 -2.824 0.955 0.013 0.778 RESID 27 (S): -3.298 0.399 -3.449 -0.461 0.120 0.317 RESID 28 (K): -0.133 -0.169 -2.366 0.425 -0.444 -0.479 RESID 29 (K): -0.605 -0.138 -3.108 -1.382 -0.331 -0.418 RESID 30 (R): 0.414 0.002 -4.026 -1.074 -0.701 0.654 RESID 31 (A): -1.851 -0.175 -1.379 -0.445 -0.777 -0.423 RESID 32 (I): -0.677 0.046 -0.903 0.593 -3.653 0.325 RESID 33 (K): 1.301 -0.399 -1.580 0.386 5.250 1.093 RESID 34 (N): -4.694 -0.076 -3.244 -1.870 -2.121 0.164 RESID 35 (E): -0.244 0.227 -2.824 -0.005 -0.946 0.004 RESID 36 (Q): -2.030 0.603 -2.408 0.219 -0.926 -0.020 RESID 37 (L): -1.097 -0.032 -3.661 -0.367 -0.136 -0.746 RESID 38 (L): -0.496 0.130 -3.387 -0.666 -0.202 -0.663 RESID 39 (Q): -0.573 -0.189 -3.590 0.805 -0.566 0.794 RESID 40 (L): -0.452 -0.065 -2.633 -0.457 -0.148 -0.391 RESID 41 (I): 1.836 0.407 -4.138 1.919 1.620 -0.474 RESID 42 (F): -2.495 0.696 -3.407 1.016 1.250 0.249 RESID 43 (K): -2.005 0.382 -2.444 0.249 0.192 0.685 RESID 44 (S): -1.411 -0.068 -3.292 0.142 -0.085 -0.173 RESID 45 (I): 2.462 1.382 -1.096 -0.499 -0.227 -0.353 RESID 46 (D): -1.120 -0.065 -2.477 -1.340 -3.453 -0.021 RESID 47 (A): 1.639 0.415 -1.576 0.296 -0.122 -0.744 RESID 48 (D): -0.285 -0.024 -1.894 -0.691 -1.653 0.220 RESID 49 (G): ----- ----- -2.448 0.993 ----- -0.119 RESID 50 (N): 0.277 -0.011 -2.981 1.345 0.611 0.212 RESID 51 (G): ----- ----- -3.697 -2.004 ----- 2.001 RESID 52 (E): -2.673 -0.100 -3.917 -0.917 0.795 -0.718 RESID 53 (I): 4.705 0.053 -3.623 -1.677 -0.529 0.524 RESID 54 (D): 0.486 -0.366 -4.356 -2.591 -0.053 -0.565 RESID 55 (Q): -5.394 0.321 -1.932 -0.310 -0.467 -0.134 RESID 56 (N): 0.260 0.399 0.522 -0.087 0.820 -0.496 RESID 57 (E): 2.895 0.009 -1.629 -0.865 0.178 1.001 RESID 58 (F): -1.957 -0.318 -3.562 0.244 0.599 0.249 RESID 59 (A): -1.031 -0.302 -1.866 0.224 -0.757 -0.286 RESID 60 (K): 0.765 -0.026 -2.650 0.072 -0.279 -0.456 RESID 61 (F): -2.093 0.255 -1.852 1.260 0.498 -0.477 RESID 62 (Y): -1.502 0.866 -2.051 1.029 0.299 0.361 RESID 63 (G): 17.586 ----- -2.052 1.098 ----- 0.396 RESID 64 (S): -0.327 0.223 -4.399 3.191 0.101 0.112 RESID 65 (I): -8.955 0.085 -0.103 -1.230 2.015 -0.710 DATA CS_STAT_INFO N RMS: 3.477 ppm Count: 59 Average Difference: 0.060 +/- 3.507 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 62 Average Difference: -0.159 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 2.831 ppm Count: 60 Average Difference: 2.595 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 61 Average Difference: -0.045 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 56 Average Difference: 0.091 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 61 Average Difference: -0.070 +/- 0.582 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.675 2.994 RESID 5 (L): HA 4.210 4.210 4.052 0.158 RESID 5 (L): CA 58.825 58.825 57.220 1.605 RESID 5 (L): CB 42.265 42.265 41.234 1.031 RESID 5 (L): H 7.998 7.998 7.971 0.027 RESID 6 (F): N 117.996 117.996 120.038 -2.042 RESID 6 (F): HA 3.860 3.860 3.892 -0.032 RESID 6 (F): C 175.520 175.520 176.715 -1.195 RESID 6 (F): CA 63.214 63.214 61.269 1.945 RESID 6 (F): CB 39.018 39.018 38.706 0.312 RESID 6 (F): H 7.276 7.276 8.125 -0.849 RESID 7 (K): N 114.616 114.616 119.027 -4.411 RESID 7 (K): HA 3.961 3.961 3.847 0.114 RESID 7 (K): C 175.105 175.105 177.941 -2.836 RESID 7 (K): CA 58.770 58.770 58.956 -0.186 RESID 7 (K): CB 32.237 32.237 32.235 0.002 RESID 7 (K): H 7.523 7.523 7.593 -0.070 RESID 8 (E): N 117.996 117.996 119.481 -1.485 RESID 8 (E): HA 3.860 3.860 4.084 -0.224 RESID 8 (E): C 174.994 174.994 178.434 -3.440 RESID 8 (E): CA 58.259 58.259 58.831 -0.572 RESID 8 (E): CB 29.303 29.303 30.037 -0.734 RESID 8 (E): H 7.276 7.276 7.799 -0.523 RESID 9 (I): N 117.880 117.880 116.195 1.685 RESID 9 (I): HA 3.442 3.442 3.878 -0.436 RESID 9 (I): C 177.620 177.620 176.874 0.746 RESID 9 (I): CA 63.411 63.411 62.033 1.378 RESID 9 (I): CB 37.711 37.711 37.335 0.376 RESID 9 (I): H 7.166 7.166 7.702 -0.536 RESID 10 (D): N 119.154 119.154 121.850 -2.696 RESID 10 (D): HA 3.852 3.852 4.519 -0.667 RESID 10 (D): C 174.446 174.446 177.531 -3.085 RESID 10 (D): CA 52.387 52.387 53.789 -1.402 RESID 10 (D): CB 38.297 38.297 38.769 -0.472 RESID 10 (D): H 7.629 7.629 7.556 0.073 RESID 11 (V): N 124.080 124.080 122.231 1.849 RESID 11 (V): HA 3.810 3.810 3.728 0.082 RESID 11 (V): C 174.883 174.883 176.733 -1.850 RESID 11 (V): CA 64.888 64.888 64.936 -0.048 RESID 11 (V): CB 31.920 31.920 31.089 0.831 RESID 11 (V): H 7.956 7.956 8.060 -0.104 RESID 12 (N): N 114.490 114.490 115.894 -1.404 RESID 12 (N): HA 4.760 4.760 4.640 0.120 RESID 12 (N): C 173.671 173.671 176.656 -2.985 RESID 12 (N): CA 51.618 51.618 52.622 -1.004 RESID 12 (N): CB 36.572 36.572 37.188 -0.616 RESID 12 (N): H 7.630 7.630 7.826 -0.196 RESID 13 (G): N 109.255 109.255 109.520 -0.265 RESID 13 (G): C 172.031 172.031 174.843 -2.812 RESID 13 (G): CA 46.998 46.998 46.386 0.612 RESID 13 (G): H 7.643 7.643 8.036 -0.393 RESID 14 (D): N 118.441 118.441 118.473 -0.032 RESID 14 (D): HA 4.530 4.530 4.624 -0.094 RESID 14 (D): C 174.877 174.877 177.352 -2.475 RESID 14 (D): CA 52.873 52.873 53.255 -0.382 RESID 14 (D): CB 40.029 40.029 41.958 -1.929 RESID 14 (D): H 7.956 7.956 7.826 0.130 RESID 15 (G): N 118.441 118.441 107.586 10.855 RESID 15 (G): C 169.627 169.627 173.233 -3.606 RESID 15 (G): CA 45.873 45.873 45.774 0.099 RESID 15 (G): H 10.286 10.286 8.796 1.490 RESID 16 (A): N 122.512 122.512 121.334 1.178 RESID 16 (A): HA 4.930 4.930 5.716 -0.786 RESID 16 (A): C 172.696 172.696 176.158 -3.462 RESID 16 (A): CA 49.879 49.879 50.794 -0.915 RESID 16 (A): CB 22.138 22.138 22.509 -0.371 RESID 16 (A): H 7.883 7.883 7.999 -0.116 RESID 17 (V): N 124.615 124.615 123.362 1.253 RESID 17 (V): HA 4.940 4.940 4.653 0.287 RESID 17 (V): C 172.461 172.461 175.618 -3.157 RESID 17 (V): CA 60.441 60.441 61.218 -0.777 RESID 17 (V): CB 32.536 32.536 34.229 -1.693 RESID 17 (V): H 9.373 9.373 9.002 0.371 RESID 18 (S): N 125.090 125.090 124.104 0.986 RESID 18 (S): HA 4.970 4.970 5.192 -0.222 RESID 18 (S): C 172.145 172.145 176.089 -3.944 RESID 18 (S): CA 55.641 55.641 57.276 -1.635 RESID 18 (S): CB 66.313 66.313 64.634 1.679 RESID 18 (S): H 8.885 8.885 8.754 0.131 RESID 19 (Y): N 123.319 123.319 120.428 2.891 RESID 19 (Y): HA 4.960 4.960 3.745 1.215 RESID 19 (Y): C 174.218 174.218 177.491 -3.273 RESID 19 (Y): CA 62.398 62.398 61.221 1.177 RESID 19 (Y): CB 36.859 36.859 36.355 0.504 RESID 19 (Y): H 9.180 9.180 7.864 1.316 RESID 20 (E): N 117.323 117.323 119.702 -2.379 RESID 20 (E): HA 4.780 4.780 3.775 1.005 RESID 20 (E): C 177.285 177.285 178.706 -1.421 RESID 20 (E): CA 59.770 59.770 59.087 0.682 RESID 20 (E): CB 28.465 28.465 27.808 0.657 RESID 20 (E): H 8.520 8.520 7.413 1.107 RESID 21 (E): N 120.067 120.067 120.739 -0.672 RESID 21 (E): HA 4.780 4.780 4.016 0.764 RESID 21 (E): C 177.617 177.617 178.913 -1.296 RESID 21 (E): CA 58.901 58.901 59.453 -0.552 RESID 21 (E): CB 27.898 27.898 29.224 -1.325 RESID 21 (E): H 7.738 7.738 7.782 -0.044 RESID 22 (V): N 122.931 122.931 120.695 2.236 RESID 22 (V): HA 3.500 3.500 3.775 -0.275 RESID 22 (V): C 173.899 173.899 178.125 -4.226 RESID 22 (V): CA 67.530 67.530 67.082 0.448 RESID 22 (V): CB 30.781 30.781 31.317 -0.536 RESID 22 (V): H 8.110 8.110 8.386 -0.276 RESID 23 (K): N 120.609 120.609 118.867 1.742 RESID 23 (K): HA 3.500 3.500 3.986 -0.486 RESID 23 (K): C 175.965 175.965 179.366 -3.401 RESID 23 (K): CA 60.155 60.155 59.289 0.866 RESID 23 (K): CB 31.640 31.640 32.032 -0.393 RESID 23 (K): H 8.613 8.613 7.903 0.710 RESID 24 (A): N 121.619 121.619 122.204 -0.585 RESID 24 (A): HA 4.020 4.020 4.050 -0.030 RESID 24 (A): C 176.843 176.843 178.842 -1.999 RESID 24 (A): CA 54.755 54.755 54.983 -0.227 RESID 24 (A): CB 18.084 18.084 18.330 -0.246 RESID 24 (A): H 8.038 8.038 7.993 0.045 RESID 25 (F): N 118.380 118.380 119.638 -1.258 RESID 25 (F): HA 4.220 4.220 4.117 0.103 RESID 25 (F): C 174.657 174.657 178.042 -3.385 RESID 25 (F): CA 61.143 61.143 61.404 -0.261 RESID 25 (F): CB 39.566 39.566 39.170 0.396 RESID 25 (F): H 7.668 7.668 7.990 -0.322 RESID 26 (V): N 117.975 117.975 118.622 -0.647 RESID 26 (V): HA 3.180 3.180 3.856 -0.676 RESID 26 (V): C 175.212 175.212 177.996 -2.784 RESID 26 (V): CA 66.539 66.539 65.703 0.836 RESID 26 (V): CB 31.406 31.406 31.598 -0.192 RESID 26 (V): H 8.667 8.667 7.959 0.708 RESID 27 (S): N 112.988 112.988 115.820 -2.832 RESID 27 (S): HA 4.900 4.900 4.485 0.415 RESID 27 (S): C 172.256 172.256 175.129 -2.873 RESID 27 (S): CA 60.403 60.403 60.864 -0.461 RESID 27 (S): CB 63.131 63.131 63.097 0.034 RESID 27 (S): H 8.138 8.138 7.813 0.325 RESID 28 (K): N 119.278 119.278 117.728 1.550 RESID 28 (K): HA 4.060 4.060 4.155 -0.095 RESID 28 (K): C 174.753 174.753 177.264 -2.511 RESID 28 (K): CA 57.899 57.899 57.056 0.843 RESID 28 (K): CB 32.223 32.223 32.238 -0.015 RESID 28 (K): H 7.077 7.077 7.401 -0.324 RESID 29 (K): N 116.136 116.136 116.800 -0.664 RESID 29 (K): HA 4.260 4.260 4.406 -0.146 RESID 29 (K): C 173.137 173.137 176.331 -3.194 RESID 29 (K): CA 55.008 55.008 56.477 -1.469 RESID 29 (K): CB 33.689 33.689 34.203 -0.513 RESID 29 (K): H 7.452 7.452 7.913 -0.461 RESID 30 (R): N 116.823 116.823 116.300 0.523 RESID 30 (R): HA 4.470 4.470 4.452 0.018 RESID 30 (R): C 169.632 169.632 173.386 -3.754 RESID 30 (R): CA 54.380 54.380 55.298 -0.918 RESID 30 (R): CB 31.072 31.072 31.477 -0.405 RESID 30 (R): H 8.079 8.079 7.533 0.546 RESID 31 (A): N 121.111 121.111 122.866 -1.755 RESID 31 (A): HA 4.460 4.460 4.789 -0.329 RESID 31 (A): C 175.120 175.120 176.583 -1.463 RESID 31 (A): CA 50.997 50.997 51.485 -0.488 RESID 31 (A): CB 18.095 18.095 18.646 -0.551 RESID 31 (A): H 7.929 7.929 8.378 -0.449 RESID 32 (I): N 123.829 123.829 120.723 3.106 RESID 32 (I): HA 4.390 4.390 4.441 -0.051 RESID 32 (I): C 173.398 173.398 174.957 -1.559 RESID 32 (I): CA 61.031 61.031 60.654 0.376 RESID 32 (I): CB 37.165 37.165 39.824 -2.659 RESID 32 (I): H 8.552 8.552 8.023 0.529 RESID 33 (K): N 130.536 130.536 127.376 3.160 RESID 33 (K): HA 4.020 4.020 4.386 -0.366 RESID 33 (K): C 174.009 174.009 175.452 -1.443 RESID 33 (K): CA 56.641 56.641 56.101 0.540 RESID 33 (K): CB 37.410 37.410 32.379 5.031 RESID 33 (K): H 9.444 9.444 8.489 0.955 RESID 34 (N): N 120.119 120.119 125.570 -5.451 RESID 34 (N): HA 4.780 4.780 4.925 -0.145 RESID 34 (N): C 171.824 171.824 175.102 -3.278 RESID 34 (N): CA 51.003 51.003 52.605 -1.602 RESID 34 (N): CB 38.288 38.288 40.211 -1.923 RESID 34 (N): H 8.724 8.724 8.560 0.164 RESID 35 (E): N 124.613 124.613 124.573 0.040 RESID 35 (E): HA 4.290 4.290 4.110 0.180 RESID 35 (E): C 174.770 174.770 177.632 -2.862 RESID 35 (E): CA 59.307 59.307 59.576 -0.269 RESID 35 (E): CB 28.756 28.756 29.709 -0.953 RESID 35 (E): H 8.860 8.860 8.854 0.006 RESID 36 (Q): N 118.117 118.117 120.152 -2.035 RESID 36 (Q): HA 4.780 4.780 4.233 0.547 RESID 36 (Q): C 176.083 176.083 178.458 -2.375 RESID 36 (Q): CA 59.141 59.141 58.977 0.164 RESID 36 (Q): CB 27.596 27.596 28.432 -0.836 RESID 36 (Q): H 8.346 8.346 8.540 -0.194 RESID 37 (L): N 119.945 119.945 119.811 0.134 RESID 37 (L): HA 4.100 4.100 4.067 0.033 RESID 37 (L): C 175.096 175.096 179.230 -4.134 RESID 37 (L): CA 57.387 57.387 57.519 -0.132 RESID 37 (L): CB 41.203 41.203 41.177 0.026 RESID 37 (L): H 7.469 7.469 8.304 -0.835 RESID 38 (L): N 119.102 119.102 119.903 -0.801 RESID 38 (L): HA 4.130 4.130 3.997 0.133 RESID 38 (L): C 175.531 175.531 179.027 -3.496 RESID 38 (L): CA 57.873 57.873 58.378 -0.505 RESID 38 (L): CB 40.865 40.865 41.102 -0.237 RESID 38 (L): H 7.110 7.110 7.853 -0.743 RESID 39 (Q): N 118.022 118.022 118.993 -0.971 RESID 39 (Q): HA 3.930 3.930 4.161 -0.231 RESID 39 (Q): C 175.315 175.315 178.901 -3.586 RESID 39 (Q): CA 59.511 59.511 58.846 0.665 RESID 39 (Q): CB 27.894 27.894 28.534 -0.640 RESID 39 (Q): H 8.579 8.579 7.692 0.887 RESID 40 (L): N 120.372 120.372 120.837 -0.465 RESID 40 (L): HA 3.940 3.940 3.997 -0.057 RESID 40 (L): C 176.514 176.514 179.218 -2.704 RESID 40 (L): CA 57.627 57.627 58.099 -0.472 RESID 40 (L): CB 42.048 42.048 42.170 -0.122 RESID 40 (L): H 7.890 7.890 8.235 -0.345 RESID 41 (I): N 120.723 120.723 119.099 1.624 RESID 41 (I): HA 4.140 4.140 3.617 0.523 RESID 41 (I): C 174.220 174.220 177.995 -3.775 RESID 41 (I): CA 66.019 66.019 65.329 0.690 RESID 41 (I): CB 38.279 38.279 37.832 0.447 RESID 41 (I): H 8.106 8.106 8.521 -0.415 RESID 42 (F): N 119.850 119.850 122.023 -2.173 RESID 42 (F): HA 4.780 4.780 4.090 0.690 RESID 42 (F): C 173.670 173.670 177.044 -3.374 RESID 42 (F): CA 62.896 62.896 61.163 1.733 RESID 42 (F): CB 40.018 40.018 38.694 1.324 RESID 42 (F): H 8.695 8.695 8.292 0.403 RESID 43 (K): N 115.976 115.976 117.836 -1.860 RESID 43 (K): HA 4.020 4.020 3.560 0.460 RESID 43 (K): C 175.313 175.313 177.688 -2.375 RESID 43 (K): CA 58.890 58.890 58.590 0.300 RESID 43 (K): CB 32.519 32.519 32.314 0.205 RESID 43 (K): H 8.405 8.405 7.686 0.719 RESID 44 (S): N 112.481 112.481 113.822 -1.341 RESID 44 (S): HA 4.100 4.100 4.153 -0.053 RESID 44 (S): C 172.469 172.469 175.773 -3.304 RESID 44 (S): CA 61.017 61.017 61.088 -0.071 RESID 44 (S): CB 63.450 63.450 63.569 -0.119 RESID 44 (S): H 7.492 7.492 7.658 -0.166 RESID 45 (I): N 120.793 120.793 117.967 2.826 RESID 45 (I): HA 3.560 3.560 2.600 0.960 RESID 45 (I): C 174.535 174.535 175.614 -1.079 RESID 45 (I): CA 62.775 62.775 63.171 -0.396 RESID 45 (I): CB 37.979 37.979 38.097 -0.118 RESID 45 (I): H 7.407 7.407 7.748 -0.341 RESID 46 (D): N 118.226 118.226 118.847 -0.621 RESID 46 (D): HA 4.400 4.400 4.531 -0.131 RESID 46 (D): C 173.226 173.226 175.793 -2.567 RESID 46 (D): CA 52.245 52.245 53.517 -1.272 RESID 46 (D): CB 38.032 38.032 41.522 -3.490 RESID 46 (D): H 7.343 7.343 7.371 -0.028 RESID 47 (A): N 130.084 130.084 128.409 1.675 RESID 47 (A): HA 4.390 4.390 4.004 0.386 RESID 47 (A): C 176.299 176.299 177.908 -1.609 RESID 47 (A): CA 54.566 54.566 54.229 0.337 RESID 47 (A): CB 19.220 19.220 19.296 -0.076 RESID 47 (A): H 7.742 7.742 8.382 -0.640 RESID 48 (D): N 113.283 113.283 113.748 -0.465 RESID 48 (D): HA 4.600 4.600 4.590 0.010 RESID 48 (D): C 175.111 175.111 177.094 -1.983 RESID 48 (D): CA 52.510 52.510 52.855 -0.345 RESID 48 (D): CB 39.439 39.439 41.929 -2.490 RESID 48 (D): H 8.038 8.038 7.757 0.281 RESID 49 (G): C 172.256 172.256 174.675 -2.419 RESID 49 (G): CA 46.734 46.734 45.718 1.016 RESID 49 (G): H 7.775 7.775 7.931 -0.156 RESID 50 (N): N 119.017 119.017 118.729 0.288 RESID 50 (N): HA 4.630 4.630 4.639 -0.009 RESID 50 (N): C 173.670 173.670 176.658 -2.988 RESID 50 (N): CA 52.376 52.376 51.020 1.356 RESID 50 (N): CB 37.412 37.412 36.802 0.610 RESID 50 (N): H 8.155 8.155 7.936 0.219 RESID 51 (G): C 169.963 169.963 173.644 -3.681 RESID 51 (G): CA 45.237 45.237 47.264 -2.027 RESID 51 (G): H 10.668 10.668 8.678 1.990 RESID 52 (E): N 116.254 116.254 118.981 -2.727 RESID 52 (E): HA 4.960 4.960 5.129 -0.169 RESID 52 (E): C 171.378 171.378 175.339 -3.961 RESID 52 (E): CA 53.307 53.307 54.257 -0.950 RESID 52 (E): CB 33.081 33.081 32.360 0.721 RESID 52 (E): H 7.579 7.579 8.323 -0.744 RESID 53 (I): N 126.770 126.770 121.951 4.819 RESID 53 (I): HA 4.980 4.980 5.026 -0.046 RESID 53 (I): C 172.922 172.922 176.542 -3.620 RESID 53 (I): CA 59.646 59.646 61.065 -1.419 RESID 53 (I): CB 38.017 38.017 38.820 -0.803 RESID 53 (I): H 9.661 9.661 9.172 0.489 RESID 54 (D): N 128.225 128.225 127.385 0.840 RESID 54 (D): HA 4.910 4.910 5.222 -0.312 RESID 54 (D): C 173.562 173.562 178.139 -4.577 RESID 54 (D): CA 51.892 51.892 53.464 -1.572 RESID 54 (D): CB 41.900 41.900 41.649 0.251 RESID 54 (D): H 8.771 8.771 9.286 -0.515 RESID 55 (Q): N 116.090 116.090 120.664 -4.574 RESID 55 (Q): HA 3.340 3.340 2.885 0.455 RESID 55 (Q): C 175.643 175.643 177.531 -1.888 RESID 55 (Q): CA 59.645 59.645 59.598 0.047 RESID 55 (Q): CB 27.897 27.897 28.243 -0.346 RESID 55 (Q): H 8.563 8.563 8.580 -0.017 RESID 56 (N): N 119.830 119.830 119.561 0.269 RESID 56 (N): HA 4.770 4.770 4.359 0.411 RESID 56 (N): C 178.242 178.242 177.684 0.558 RESID 56 (N): CA 55.887 55.887 56.026 -0.139 RESID 56 (N): CB 38.263 38.263 37.454 0.809 RESID 56 (N): H 8.205 8.205 8.670 -0.465 RESID 57 (E): N 123.242 123.242 120.307 2.935 RESID 57 (E): HA 4.010 4.010 3.998 0.012 RESID 57 (E): C 177.498 177.498 179.143 -1.645 RESID 57 (E): CA 58.640 58.640 59.435 -0.796 RESID 57 (E): CB 29.624 29.624 29.432 0.192 RESID 57 (E): H 9.079 9.079 8.080 0.999 RESID 58 (F): N 119.057 119.057 120.693 -1.636 RESID 58 (F): HA 4.030 4.030 4.307 -0.277 RESID 58 (F): C 173.784 173.784 177.327 -3.543 RESID 58 (F): CA 61.744 61.744 61.456 0.288 RESID 58 (F): CB 39.581 39.581 38.957 0.624 RESID 58 (F): H 8.795 8.795 8.381 0.414 RESID 59 (A): N 120.919 120.919 121.994 -1.075 RESID 59 (A): HA 3.960 3.960 4.069 -0.109 RESID 59 (A): C 177.602 177.602 179.393 -1.791 RESID 59 (A): CA 54.928 54.928 55.022 -0.094 RESID 59 (A): CB 17.791 17.791 18.343 -0.552 RESID 59 (A): H 8.158 8.158 8.353 -0.195 RESID 60 (K): N 116.767 116.767 116.469 0.298 RESID 60 (K): HA 4.050 4.050 4.119 -0.069 RESID 60 (K): C 175.309 175.309 178.266 -2.957 RESID 60 (K): CA 58.274 58.274 57.743 0.531 RESID 60 (K): CB 32.221 32.221 32.563 -0.342 RESID 60 (K): H 7.554 7.554 7.878 -0.324 RESID 61 (F): N 118.086 118.086 120.661 -2.575 RESID 61 (F): HA 4.490 4.490 4.304 0.186 RESID 61 (F): C 173.559 173.559 175.283 -1.724 RESID 61 (F): CA 58.521 58.521 57.523 0.998 RESID 61 (F): CB 40.039 40.039 39.803 0.236 RESID 61 (F): H 7.231 7.231 7.700 -0.469 RESID 62 (Y): N 120.802 120.802 122.343 -1.541 RESID 62 (Y): HA 4.470 4.470 3.628 0.842 RESID 62 (Y): C 173.559 173.559 175.503 -1.944 RESID 62 (Y): CA 60.888 60.888 59.615 1.273 RESID 62 (Y): CB 38.274 38.274 38.005 0.269 RESID 62 (Y): H 8.301 8.301 7.890 0.411 RESID 63 (G): N 132.741 132.741 116.007 16.734 RESID 63 (G): C 172.799 172.799 174.889 -2.090 RESID 63 (G): CA 46.252 46.252 44.934 1.318 RESID 63 (G): H 8.293 8.293 7.878 0.415 RESID 64 (S): N 115.064 115.064 115.552 -0.488 RESID 64 (S): HA 4.780 4.780 4.583 0.197 RESID 64 (S): C 170.939 170.939 175.395 -4.456 RESID 64 (S): CA 60.525 60.525 57.992 2.533 RESID 64 (S): CB 63.430 63.430 63.205 0.226 RESID 64 (S): H 7.833 7.833 7.705 0.128 RESID 65 (I): N 112.928 112.928 120.887 -7.959 RESID 65 (I): HA 4.260 4.260 4.117 0.143 RESID 65 (I): C 175.695 175.695 176.141 -0.446 RESID 65 (I): CA 59.752 59.752 60.983 -1.231 RESID 65 (I): CB 39.722 39.722 37.252 2.470 RESID 65 (I): H 6.935 6.935 7.785 -0.850 N HA C CA CB H RESID 6 (F): -2.042 -0.032 -1.195 1.945 0.312 -0.849 RESID 7 (K): -4.411 0.114 -2.836 -0.186 0.002 -0.070 RESID 8 (E): -1.485 -0.224 -3.440 -0.572 -0.734 -0.523 RESID 9 (I): 1.685 -0.436 0.746 1.378 0.376 -0.536 RESID 10 (D): -2.696 -0.667 -3.085 -1.402 -0.472 0.073 RESID 11 (V): 1.849 0.082 -1.850 -0.048 0.831 -0.104 RESID 12 (N): -1.404 0.120 -2.985 -1.004 -0.616 -0.196 RESID 13 (G): -0.265 ----- -2.812 0.612 ----- -0.393 RESID 14 (D): -0.032 -0.094 -2.475 -0.382 -1.929 0.130 RESID 15 (G): 10.855 ----- -3.606 0.099 ----- 1.490 RESID 16 (A): 1.178 -0.786 -3.462 -0.915 -0.371 -0.116 RESID 17 (V): 1.253 0.287 -3.157 -0.777 -1.693 0.371 RESID 18 (S): 0.986 -0.222 -3.944 -1.635 1.679 0.131 RESID 19 (Y): 2.891 1.215 -3.273 1.177 0.504 1.316 RESID 20 (E): -2.379 1.005 -1.421 0.682 0.657 1.107 RESID 21 (E): -0.672 0.764 -1.296 -0.552 -1.325 -0.044 RESID 22 (V): 2.236 -0.275 -4.226 0.448 -0.536 -0.276 RESID 23 (K): 1.742 -0.486 -3.401 0.866 -0.393 0.710 RESID 24 (A): -0.585 -0.030 -1.999 -0.227 -0.246 0.045 RESID 25 (F): -1.258 0.103 -3.385 -0.261 0.396 -0.322 RESID 26 (V): -0.647 -0.676 -2.784 0.836 -0.192 0.708 RESID 27 (S): -2.832 0.415 -2.873 -0.461 0.034 0.325 RESID 28 (K): 1.550 -0.095 -2.511 0.843 -0.015 -0.324 RESID 29 (K): -0.664 -0.146 -3.194 -1.469 -0.513 -0.461 RESID 30 (R): 0.523 0.018 -3.754 -0.918 -0.405 0.546 RESID 31 (A): -1.755 -0.329 -1.463 -0.488 -0.551 -0.449 RESID 32 (I): 3.106 -0.051 -1.559 0.376 -2.659 0.529 RESID 33 (K): 3.160 -0.366 -1.443 0.540 5.031 0.955 RESID 34 (N): -5.451 -0.145 -3.278 -1.602 -1.923 0.164 RESID 35 (E): 0.040 0.180 -2.862 -0.269 -0.953 0.006 RESID 36 (Q): -2.035 0.547 -2.375 0.164 -0.836 -0.194 RESID 37 (L): 0.134 0.033 -4.134 -0.132 0.026 -0.835 RESID 38 (L): -0.801 0.133 -3.496 -0.505 -0.237 -0.743 RESID 39 (Q): -0.971 -0.231 -3.586 0.665 -0.640 0.887 RESID 40 (L): -0.465 -0.057 -2.704 -0.472 -0.122 -0.345 RESID 41 (I): 1.624 0.523 -3.775 0.690 0.447 -0.415 RESID 42 (F): -2.173 0.690 -3.374 1.733 1.324 0.403 RESID 43 (K): -1.860 0.460 -2.375 0.300 0.205 0.719 RESID 44 (S): -1.341 -0.053 -3.304 -0.071 -0.119 -0.166 RESID 45 (I): 2.826 0.960 -1.079 -0.396 -0.118 -0.341 RESID 46 (D): -0.621 -0.131 -2.567 -1.272 -3.490 -0.028 RESID 47 (A): 1.675 0.386 -1.609 0.337 -0.076 -0.640 RESID 48 (D): -0.465 0.010 -1.983 -0.345 -2.490 0.281 RESID 49 (G): ----- ----- -2.419 1.016 ----- -0.156 RESID 50 (N): 0.288 -0.009 -2.988 1.356 0.610 0.219 RESID 51 (G): ----- ----- -3.681 -2.027 ----- 1.990 RESID 52 (E): -2.727 -0.169 -3.961 -0.950 0.721 -0.744 RESID 53 (I): 4.819 -0.046 -3.620 -1.419 -0.803 0.489 RESID 54 (D): 0.840 -0.312 -4.577 -1.572 0.251 -0.515 RESID 55 (Q): -4.574 0.455 -1.888 0.047 -0.346 -0.017 RESID 56 (N): 0.269 0.411 0.558 -0.139 0.809 -0.465 RESID 57 (E): 2.935 0.012 -1.645 -0.796 0.192 0.999 RESID 58 (F): -1.636 -0.277 -3.543 0.288 0.624 0.414 RESID 59 (A): -1.075 -0.109 -1.791 -0.094 -0.552 -0.195 RESID 60 (K): 0.298 -0.069 -2.957 0.531 -0.342 -0.324 RESID 61 (F): -2.575 0.186 -1.724 0.998 0.236 -0.469 RESID 62 (Y): -1.541 0.842 -1.944 1.273 0.269 0.411 RESID 63 (G): 16.734 ----- -2.090 1.318 ----- 0.415 RESID 64 (S): -0.488 0.197 -4.456 2.533 0.226 0.128 RESID 65 (I): -7.959 0.143 -0.446 -1.231 2.470 -0.850 DATA CS_STAT_INFO N RMS: 3.464 ppm Count: 59 Average Difference: -0.112 +/- 3.492 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 62 Average Difference: -0.144 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 2.863 ppm Count: 60 Average Difference: 2.639 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 61 Average Difference: -0.001 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 56 Average Difference: 0.115 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 61 Average Difference: -0.064 +/- 0.599 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (L): N 120.669 120.669 117.604 3.065 RESID 5 (L): HA 4.210 4.210 4.006 0.204 RESID 5 (L): CA 58.825 58.825 57.089 1.736 RESID 5 (L): CB 42.265 42.265 41.481 0.784 RESID 5 (L): H 7.998 7.998 7.682 0.316 RESID 6 (F): N 117.996 117.996 119.827 -1.831 RESID 6 (F): HA 3.860 3.860 3.979 -0.119 RESID 6 (F): C 175.520 175.520 176.680 -1.160 RESID 6 (F): CA 63.214 63.214 61.086 2.128 RESID 6 (F): CB 39.018 39.018 38.847 0.171 RESID 6 (F): H 7.276 7.276 7.529 -0.253 RESID 7 (K): N 114.616 114.616 119.049 -4.433 RESID 7 (K): HA 3.961 3.961 3.823 0.138 RESID 7 (K): C 175.105 175.105 177.930 -2.825 RESID 7 (K): CA 58.770 58.770 58.926 -0.156 RESID 7 (K): CB 32.237 32.237 32.272 -0.035 RESID 7 (K): H 7.523 7.523 7.566 -0.043 RESID 8 (E): N 117.996 117.996 119.464 -1.468 RESID 8 (E): HA 3.860 3.860 4.084 -0.224 RESID 8 (E): C 174.994 174.994 178.444 -3.450 RESID 8 (E): CA 58.259 58.259 58.800 -0.541 RESID 8 (E): CB 29.303 29.303 29.998 -0.695 RESID 8 (E): H 7.276 7.276 7.776 -0.500 RESID 9 (I): N 117.880 117.880 116.269 1.611 RESID 9 (I): HA 3.442 3.442 3.880 -0.438 RESID 9 (I): C 177.620 177.620 176.799 0.821 RESID 9 (I): CA 63.411 63.411 62.174 1.237 RESID 9 (I): CB 37.711 37.711 37.350 0.361 RESID 9 (I): H 7.166 7.166 7.684 -0.518 RESID 10 (D): N 119.154 119.154 121.773 -2.619 RESID 10 (D): HA 3.852 3.852 4.552 -0.700 RESID 10 (D): C 174.446 174.446 177.313 -2.867 RESID 10 (D): CA 52.387 52.387 53.699 -1.312 RESID 10 (D): CB 38.297 38.297 38.631 -0.334 RESID 10 (D): H 7.629 7.629 7.592 0.037 RESID 11 (V): N 124.080 124.080 123.204 0.876 RESID 11 (V): HA 3.810 3.810 3.698 0.112 RESID 11 (V): C 174.883 174.883 176.729 -1.846 RESID 11 (V): CA 64.888 64.888 65.161 -0.273 RESID 11 (V): CB 31.920 31.920 31.651 0.269 RESID 11 (V): H 7.956 7.956 7.971 -0.015 RESID 12 (N): N 114.490 114.490 116.290 -1.800 RESID 12 (N): HA 4.760 4.760 4.639 0.121 RESID 12 (N): C 173.671 173.671 176.626 -2.955 RESID 12 (N): CA 51.618 51.618 52.584 -0.966 RESID 12 (N): CB 36.572 36.572 37.116 -0.544 RESID 12 (N): H 7.630 7.630 7.887 -0.257 RESID 13 (G): N 109.255 109.255 109.597 -0.342 RESID 13 (G): C 172.031 172.031 174.833 -2.802 RESID 13 (G): CA 46.998 46.998 46.395 0.603 RESID 13 (G): H 7.643 7.643 8.118 -0.475 RESID 14 (D): N 118.441 118.441 118.621 -0.180 RESID 14 (D): HA 4.530 4.530 4.640 -0.110 RESID 14 (D): C 174.877 174.877 177.343 -2.466 RESID 14 (D): CA 52.873 52.873 53.181 -0.308 RESID 14 (D): CB 40.029 40.029 41.953 -1.924 RESID 14 (D): H 7.956 7.956 7.817 0.139 RESID 15 (G): N 118.441 118.441 107.662 10.779 RESID 15 (G): C 169.627 169.627 173.232 -3.605 RESID 15 (G): CA 45.873 45.873 45.768 0.105 RESID 15 (G): H 10.286 10.286 8.795 1.491 RESID 16 (A): N 122.512 122.512 121.337 1.175 RESID 16 (A): HA 4.930 4.930 5.619 -0.689 RESID 16 (A): C 172.696 172.696 176.136 -3.440 RESID 16 (A): CA 49.879 49.879 50.841 -0.962 RESID 16 (A): CB 22.138 22.138 22.482 -0.344 RESID 16 (A): H 7.883 7.883 8.010 -0.127 RESID 17 (V): N 124.615 124.615 123.906 0.709 RESID 17 (V): HA 4.940 4.940 4.704 0.236 RESID 17 (V): C 172.461 172.461 175.592 -3.131 RESID 17 (V): CA 60.441 60.441 61.292 -0.851 RESID 17 (V): CB 32.536 32.536 34.266 -1.730 RESID 17 (V): H 9.373 9.373 8.993 0.380 RESID 18 (S): N 125.090 125.090 124.322 0.768 RESID 18 (S): HA 4.970 4.970 5.253 -0.283 RESID 18 (S): C 172.145 172.145 176.057 -3.912 RESID 18 (S): CA 55.641 55.641 57.491 -1.850 RESID 18 (S): CB 66.313 66.313 64.595 1.718 RESID 18 (S): H 8.885 8.885 8.788 0.097 RESID 19 (Y): N 123.319 123.319 120.127 3.192 RESID 19 (Y): HA 4.960 4.960 4.079 0.881 RESID 19 (Y): C 174.218 174.218 177.522 -3.304 RESID 19 (Y): CA 62.398 62.398 61.348 1.050 RESID 19 (Y): CB 36.859 36.859 36.611 0.248 RESID 19 (Y): H 9.180 9.180 8.192 0.988 RESID 20 (E): N 117.323 117.323 119.759 -2.436 RESID 20 (E): HA 4.780 4.780 3.815 0.965 RESID 20 (E): C 177.285 177.285 178.956 -1.671 RESID 20 (E): CA 59.770 59.770 59.822 -0.052 RESID 20 (E): CB 28.465 28.465 28.320 0.145 RESID 20 (E): H 8.520 8.520 7.412 1.108 RESID 21 (E): N 120.067 120.067 119.118 0.949 RESID 21 (E): HA 4.780 4.780 4.041 0.739 RESID 21 (E): C 177.617 177.617 179.259 -1.642 RESID 21 (E): CA 58.901 58.901 59.621 -0.720 RESID 21 (E): CB 27.898 27.898 29.237 -1.339 RESID 21 (E): H 7.738 7.738 8.047 -0.309 RESID 22 (V): N 122.931 122.931 120.696 2.235 RESID 22 (V): HA 3.500 3.500 3.815 -0.315 RESID 22 (V): C 173.899 173.899 178.152 -4.253 RESID 22 (V): CA 67.530 67.530 67.070 0.460 RESID 22 (V): CB 30.781 30.781 31.328 -0.548 RESID 22 (V): H 8.110 8.110 8.450 -0.340 RESID 23 (K): N 120.609 120.609 118.965 1.644 RESID 23 (K): HA 3.500 3.500 3.993 -0.493 RESID 23 (K): C 175.965 175.965 179.386 -3.421 RESID 23 (K): CA 60.155 60.155 59.320 0.835 RESID 23 (K): CB 31.640 31.640 32.070 -0.430 RESID 23 (K): H 8.613 8.613 7.935 0.678 RESID 24 (A): N 121.619 121.619 122.150 -0.531 RESID 24 (A): HA 4.020 4.020 4.059 -0.039 RESID 24 (A): C 176.843 176.843 178.860 -2.017 RESID 24 (A): CA 54.755 54.755 54.987 -0.232 RESID 24 (A): CB 18.084 18.084 18.350 -0.266 RESID 24 (A): H 8.038 8.038 8.030 0.008 RESID 25 (F): N 118.380 118.380 119.643 -1.263 RESID 25 (F): HA 4.220 4.220 4.139 0.081 RESID 25 (F): C 174.657 174.657 178.044 -3.387 RESID 25 (F): CA 61.143 61.143 61.397 -0.254 RESID 25 (F): CB 39.566 39.566 39.219 0.347 RESID 25 (F): H 7.668 7.668 8.036 -0.368 RESID 26 (V): N 117.975 117.975 118.929 -0.954 RESID 26 (V): HA 3.180 3.180 3.953 -0.773 RESID 26 (V): C 175.212 175.212 178.279 -3.067 RESID 26 (V): CA 66.539 66.539 65.357 1.182 RESID 26 (V): CB 31.406 31.406 31.008 0.398 RESID 26 (V): H 8.667 8.667 7.953 0.714 RESID 27 (S): N 112.988 112.988 115.053 -2.065 RESID 27 (S): HA 4.900 4.900 4.494 0.406 RESID 27 (S): C 172.256 172.256 174.630 -2.374 RESID 27 (S): CA 60.403 60.403 60.594 -0.191 RESID 27 (S): CB 63.131 63.131 63.113 0.018 RESID 27 (S): H 8.138 8.138 7.732 0.406 RESID 28 (K): N 119.278 119.278 118.432 0.846 RESID 28 (K): HA 4.060 4.060 4.127 -0.067 RESID 28 (K): C 174.753 174.753 177.464 -2.711 RESID 28 (K): CA 57.899 57.899 57.609 0.290 RESID 28 (K): CB 32.223 32.223 32.498 -0.275 RESID 28 (K): H 7.077 7.077 7.286 -0.209 RESID 29 (K): N 116.136 116.136 116.633 -0.497 RESID 29 (K): HA 4.260 4.260 4.415 -0.155 RESID 29 (K): C 173.137 173.137 176.338 -3.201 RESID 29 (K): CA 55.008 55.008 56.645 -1.637 RESID 29 (K): CB 33.689 33.689 34.175 -0.486 RESID 29 (K): H 7.452 7.452 7.959 -0.507 RESID 30 (R): N 116.823 116.823 116.257 0.566 RESID 30 (R): HA 4.470 4.470 4.454 0.016 RESID 30 (R): C 169.632 169.632 173.397 -3.765 RESID 30 (R): CA 54.380 54.380 55.303 -0.923 RESID 30 (R): CB 31.072 31.072 31.488 -0.416 RESID 30 (R): H 8.079 8.079 7.532 0.547 RESID 31 (A): N 121.111 121.111 122.890 -1.779 RESID 31 (A): HA 4.460 4.460 4.791 -0.331 RESID 31 (A): C 175.120 175.120 176.615 -1.495 RESID 31 (A): CA 50.997 50.997 51.490 -0.493 RESID 31 (A): CB 18.095 18.095 18.657 -0.562 RESID 31 (A): H 7.929 7.929 8.377 -0.448 RESID 32 (I): N 123.829 123.829 120.758 3.071 RESID 32 (I): HA 4.390 4.390 4.444 -0.054 RESID 32 (I): C 173.398 173.398 174.981 -1.583 RESID 32 (I): CA 61.031 61.031 60.666 0.365 RESID 32 (I): CB 37.165 37.165 39.782 -2.617 RESID 32 (I): H 8.552 8.552 8.037 0.515 RESID 33 (K): N 130.536 130.536 127.376 3.160 RESID 33 (K): HA 4.020 4.020 4.386 -0.366 RESID 33 (K): C 174.009 174.009 175.491 -1.482 RESID 33 (K): CA 56.641 56.641 56.148 0.493 RESID 33 (K): CB 37.410 37.410 32.445 4.965 RESID 33 (K): H 9.444 9.444 8.490 0.954 RESID 34 (N): N 120.119 120.119 125.520 -5.401 RESID 34 (N): HA 4.780 4.780 4.915 -0.135 RESID 34 (N): C 171.824 171.824 175.071 -3.247 RESID 34 (N): CA 51.003 51.003 52.450 -1.447 RESID 34 (N): CB 38.288 38.288 40.077 -1.788 RESID 34 (N): H 8.724 8.724 8.571 0.153 RESID 35 (E): N 124.613 124.613 124.771 -0.158 RESID 35 (E): HA 4.290 4.290 4.098 0.192 RESID 35 (E): C 174.770 174.770 177.561 -2.791 RESID 35 (E): CA 59.307 59.307 59.555 -0.248 RESID 35 (E): CB 28.756 28.756 29.772 -1.016 RESID 35 (E): H 8.860 8.860 8.850 0.010 RESID 36 (Q): N 118.117 118.117 120.138 -2.021 RESID 36 (Q): HA 4.780 4.780 4.186 0.594 RESID 36 (Q): C 176.083 176.083 178.513 -2.430 RESID 36 (Q): CA 59.141 59.141 58.747 0.394 RESID 36 (Q): CB 27.596 27.596 28.485 -0.889 RESID 36 (Q): H 8.346 8.346 8.382 -0.036 RESID 37 (L): N 119.945 119.945 121.039 -1.094 RESID 37 (L): HA 4.100 4.100 4.139 -0.039 RESID 37 (L): C 175.096 175.096 178.703 -3.607 RESID 37 (L): CA 57.387 57.387 57.742 -0.355 RESID 37 (L): CB 41.203 41.203 41.457 -0.254 RESID 37 (L): H 7.469 7.469 8.201 -0.732 RESID 38 (L): N 119.102 119.102 119.679 -0.577 RESID 38 (L): HA 4.130 4.130 4.003 0.127 RESID 38 (L): C 175.531 175.531 178.901 -3.370 RESID 38 (L): CA 57.873 57.873 58.492 -0.619 RESID 38 (L): CB 40.865 40.865 41.057 -0.192 RESID 38 (L): H 7.110 7.110 7.785 -0.675 RESID 39 (Q): N 118.022 118.022 118.990 -0.968 RESID 39 (Q): HA 3.930 3.930 4.111 -0.181 RESID 39 (Q): C 175.315 175.315 178.899 -3.584 RESID 39 (Q): CA 59.511 59.511 58.801 0.710 RESID 39 (Q): CB 27.894 27.894 28.496 -0.602 RESID 39 (Q): H 8.579 8.579 7.675 0.904 RESID 40 (L): N 120.372 120.372 120.811 -0.439 RESID 40 (L): HA 3.940 3.940 4.000 -0.060 RESID 40 (L): C 176.514 176.514 179.134 -2.620 RESID 40 (L): CA 57.627 57.627 58.087 -0.460 RESID 40 (L): CB 42.048 42.048 42.184 -0.136 RESID 40 (L): H 7.890 7.890 8.293 -0.403 RESID 41 (I): N 120.723 120.723 118.856 1.867 RESID 41 (I): HA 4.140 4.140 3.713 0.427 RESID 41 (I): C 174.220 174.220 178.318 -4.098 RESID 41 (I): CA 66.019 66.019 64.006 2.013 RESID 41 (I): CB 38.279 38.279 36.644 1.635 RESID 41 (I): H 8.106 8.106 8.522 -0.416 RESID 42 (F): N 119.850 119.850 122.481 -2.631 RESID 42 (F): HA 4.780 4.780 4.045 0.735 RESID 42 (F): C 173.670 173.670 177.043 -3.373 RESID 42 (F): CA 62.896 62.896 61.983 0.913 RESID 42 (F): CB 40.018 40.018 38.756 1.262 RESID 42 (F): H 8.695 8.695 8.417 0.278 RESID 43 (K): N 115.976 115.976 117.829 -1.853 RESID 43 (K): HA 4.020 4.020 3.595 0.425 RESID 43 (K): C 175.313 175.313 177.693 -2.380 RESID 43 (K): CA 58.890 58.890 58.651 0.239 RESID 43 (K): CB 32.519 32.519 32.330 0.189 RESID 43 (K): H 8.405 8.405 7.722 0.683 RESID 44 (S): N 112.481 112.481 113.775 -1.294 RESID 44 (S): HA 4.100 4.100 4.115 -0.015 RESID 44 (S): C 172.469 172.469 175.642 -3.173 RESID 44 (S): CA 61.017 61.017 60.947 0.070 RESID 44 (S): CB 63.450 63.450 63.502 -0.052 RESID 44 (S): H 7.492 7.492 7.625 -0.133 RESID 45 (I): N 120.793 120.793 118.063 2.730 RESID 45 (I): HA 3.560 3.560 2.099 1.461 RESID 45 (I): C 174.535 174.535 175.449 -0.914 RESID 45 (I): CA 62.775 62.775 63.060 -0.285 RESID 45 (I): CB 37.979 37.979 37.979 0.000 RESID 45 (I): H 7.407 7.407 7.671 -0.264 RESID 46 (D): N 118.226 118.226 119.255 -1.029 RESID 46 (D): HA 4.400 4.400 4.380 0.020 RESID 46 (D): C 173.226 173.226 175.649 -2.423 RESID 46 (D): CA 52.245 52.245 53.479 -1.234 RESID 46 (D): CB 38.032 38.032 41.439 -3.407 RESID 46 (D): H 7.343 7.343 7.262 0.081 RESID 47 (A): N 130.084 130.084 128.417 1.667 RESID 47 (A): HA 4.390 4.390 3.936 0.454 RESID 47 (A): C 176.299 176.299 177.856 -1.557 RESID 47 (A): CA 54.566 54.566 54.248 0.318 RESID 47 (A): CB 19.220 19.220 19.306 -0.086 RESID 47 (A): H 7.742 7.742 8.432 -0.690 RESID 48 (D): N 113.283 113.283 113.543 -0.260 RESID 48 (D): HA 4.600 4.600 4.609 -0.009 RESID 48 (D): C 175.111 175.111 176.986 -1.875 RESID 48 (D): CA 52.510 52.510 53.194 -0.684 RESID 48 (D): CB 39.439 39.439 41.087 -1.648 RESID 48 (D): H 8.038 8.038 7.796 0.242 RESID 49 (G): C 172.256 172.256 174.694 -2.438 RESID 49 (G): CA 46.734 46.734 45.717 1.017 RESID 49 (G): H 7.775 7.775 7.868 -0.093 RESID 50 (N): N 119.017 119.017 118.725 0.292 RESID 50 (N): HA 4.630 4.630 4.637 -0.007 RESID 50 (N): C 173.670 173.670 176.646 -2.976 RESID 50 (N): CA 52.376 52.376 51.035 1.341 RESID 50 (N): CB 37.412 37.412 36.800 0.612 RESID 50 (N): H 8.155 8.155 7.914 0.241 RESID 51 (G): C 169.963 169.963 173.654 -3.691 RESID 51 (G): CA 45.237 45.237 47.248 -2.011 RESID 51 (G): H 10.668 10.668 8.669 1.999 RESID 52 (E): N 116.254 116.254 118.960 -2.706 RESID 52 (E): HA 4.960 4.960 5.073 -0.113 RESID 52 (E): C 171.378 171.378 175.300 -3.922 RESID 52 (E): CA 53.307 53.307 54.211 -0.904 RESID 52 (E): CB 33.081 33.081 32.323 0.758 RESID 52 (E): H 7.579 7.579 8.299 -0.720 RESID 53 (I): N 126.770 126.770 122.028 4.742 RESID 53 (I): HA 4.980 4.980 4.926 0.054 RESID 53 (I): C 172.922 172.922 176.582 -3.660 RESID 53 (I): CA 59.646 59.646 61.270 -1.624 RESID 53 (I): CB 38.017 38.017 38.603 -0.586 RESID 53 (I): H 9.661 9.661 9.168 0.493 RESID 54 (D): N 128.225 128.225 127.594 0.631 RESID 54 (D): HA 4.910 4.910 5.288 -0.378 RESID 54 (D): C 173.562 173.562 177.851 -4.289 RESID 54 (D): CA 51.892 51.892 54.681 -2.789 RESID 54 (D): CB 41.900 41.900 41.922 -0.022 RESID 54 (D): H 8.771 8.771 9.316 -0.545 RESID 55 (Q): N 116.090 116.090 121.907 -5.817 RESID 55 (Q): HA 3.340 3.340 2.956 0.384 RESID 55 (Q): C 175.643 175.643 177.666 -2.023 RESID 55 (Q): CA 59.645 59.645 60.054 -0.409 RESID 55 (Q): CB 27.897 27.897 28.284 -0.387 RESID 55 (Q): H 8.563 8.563 8.611 -0.048 RESID 56 (N): N 119.830 119.830 119.357 0.473 RESID 56 (N): HA 4.770 4.770 4.350 0.420 RESID 56 (N): C 178.242 178.242 177.690 0.552 RESID 56 (N): CA 55.887 55.887 56.160 -0.273 RESID 56 (N): CB 38.263 38.263 37.536 0.727 RESID 56 (N): H 8.205 8.205 8.746 -0.541 RESID 57 (E): N 123.242 123.242 120.363 2.879 RESID 57 (E): HA 4.010 4.010 3.977 0.033 RESID 57 (E): C 177.498 177.498 179.151 -1.653 RESID 57 (E): CA 58.640 58.640 59.509 -0.869 RESID 57 (E): CB 29.624 29.624 29.415 0.209 RESID 57 (E): H 9.079 9.079 8.082 0.997 RESID 58 (F): N 119.057 119.057 120.654 -1.597 RESID 58 (F): HA 4.030 4.030 4.354 -0.324 RESID 58 (F): C 173.784 173.784 177.558 -3.774 RESID 58 (F): CA 61.744 61.744 61.578 0.166 RESID 58 (F): CB 39.581 39.581 38.924 0.657 RESID 58 (F): H 8.795 8.795 8.525 0.270 RESID 59 (A): N 120.919 120.919 121.947 -1.028 RESID 59 (A): HA 3.960 3.960 4.297 -0.337 RESID 59 (A): C 177.602 177.602 179.397 -1.795 RESID 59 (A): CA 54.928 54.928 54.655 0.273 RESID 59 (A): CB 17.791 17.791 18.468 -0.677 RESID 59 (A): H 8.158 8.158 8.423 -0.265 RESID 60 (K): N 116.767 116.767 116.891 -0.124 RESID 60 (K): HA 4.050 4.050 4.043 0.007 RESID 60 (K): C 175.309 175.309 178.007 -2.698 RESID 60 (K): CA 58.274 58.274 58.976 -0.702 RESID 60 (K): CB 32.221 32.221 32.638 -0.417 RESID 60 (K): H 7.554 7.554 7.994 -0.440 RESID 61 (F): N 118.086 118.086 119.974 -1.888 RESID 61 (F): HA 4.490 4.490 4.243 0.247 RESID 61 (F): C 173.559 173.559 175.474 -1.915 RESID 61 (F): CA 58.521 58.521 56.910 1.611 RESID 61 (F): CB 40.039 40.039 39.616 0.423 RESID 61 (F): H 7.231 7.231 7.686 -0.455 RESID 62 (Y): N 120.802 120.802 122.520 -1.718 RESID 62 (Y): HA 4.470 4.470 3.725 0.745 RESID 62 (Y): C 173.559 173.559 175.505 -1.946 RESID 62 (Y): CA 60.888 60.888 59.676 1.212 RESID 62 (Y): CB 38.274 38.274 38.066 0.208 RESID 62 (Y): H 8.301 8.301 8.016 0.285 RESID 63 (G): N 132.741 132.741 115.452 17.289 RESID 63 (G): C 172.799 172.799 174.719 -1.920 RESID 63 (G): CA 46.252 46.252 44.993 1.258 RESID 63 (G): H 8.293 8.293 7.888 0.405 RESID 64 (S): N 115.064 115.064 115.747 -0.683 RESID 64 (S): HA 4.780 4.780 4.555 0.225 RESID 64 (S): C 170.939 170.939 175.024 -4.085 RESID 64 (S): CA 60.525 60.525 57.285 3.240 RESID 64 (S): CB 63.430 63.430 63.395 0.035 RESID 64 (S): H 7.833 7.833 7.745 0.088 RESID 65 (I): N 112.928 112.928 120.484 -7.556 RESID 65 (I): HA 4.260 4.260 4.170 0.090 RESID 65 (I): C 175.695 175.695 176.235 -0.540 RESID 65 (I): CA 59.752 59.752 61.227 -1.475 RESID 65 (I): CB 39.722 39.722 37.302 2.420 RESID 65 (I): H 6.935 6.935 7.696 -0.761 N HA C CA CB H RESID 6 (F): -1.831 -0.119 -1.160 2.128 0.171 -0.253 RESID 7 (K): -4.433 0.138 -2.825 -0.156 -0.035 -0.043 RESID 8 (E): -1.468 -0.224 -3.450 -0.541 -0.695 -0.500 RESID 9 (I): 1.611 -0.438 0.821 1.237 0.361 -0.518 RESID 10 (D): -2.619 -0.700 -2.867 -1.312 -0.334 0.037 RESID 11 (V): 0.876 0.112 -1.846 -0.273 0.269 -0.015 RESID 12 (N): -1.800 0.121 -2.955 -0.966 -0.544 -0.257 RESID 13 (G): -0.342 ----- -2.802 0.603 ----- -0.475 RESID 14 (D): -0.180 -0.110 -2.466 -0.308 -1.924 0.139 RESID 15 (G): 10.779 ----- -3.605 0.105 ----- 1.491 RESID 16 (A): 1.175 -0.689 -3.440 -0.962 -0.344 -0.127 RESID 17 (V): 0.709 0.236 -3.131 -0.851 -1.730 0.380 RESID 18 (S): 0.768 -0.283 -3.912 -1.850 1.718 0.097 RESID 19 (Y): 3.192 0.881 -3.304 1.050 0.248 0.988 RESID 20 (E): -2.436 0.965 -1.671 -0.052 0.145 1.108 RESID 21 (E): 0.949 0.739 -1.642 -0.720 -1.339 -0.309 RESID 22 (V): 2.235 -0.315 -4.253 0.460 -0.548 -0.340 RESID 23 (K): 1.644 -0.493 -3.421 0.835 -0.430 0.678 RESID 24 (A): -0.531 -0.039 -2.017 -0.232 -0.266 0.008 RESID 25 (F): -1.263 0.081 -3.387 -0.254 0.347 -0.368 RESID 26 (V): -0.954 -0.773 -3.067 1.182 0.398 0.714 RESID 27 (S): -2.065 0.406 -2.374 -0.191 0.018 0.406 RESID 28 (K): 0.846 -0.067 -2.711 0.290 -0.275 -0.209 RESID 29 (K): -0.497 -0.155 -3.201 -1.637 -0.486 -0.507 RESID 30 (R): 0.566 0.016 -3.765 -0.923 -0.416 0.547 RESID 31 (A): -1.779 -0.331 -1.495 -0.493 -0.562 -0.448 RESID 32 (I): 3.071 -0.054 -1.583 0.365 -2.617 0.515 RESID 33 (K): 3.160 -0.366 -1.482 0.493 4.965 0.954 RESID 34 (N): -5.401 -0.135 -3.247 -1.447 -1.788 0.153 RESID 35 (E): -0.158 0.192 -2.791 -0.248 -1.016 0.010 RESID 36 (Q): -2.021 0.594 -2.430 0.394 -0.889 -0.036 RESID 37 (L): -1.094 -0.039 -3.607 -0.355 -0.254 -0.732 RESID 38 (L): -0.577 0.127 -3.370 -0.619 -0.192 -0.675 RESID 39 (Q): -0.968 -0.181 -3.584 0.710 -0.602 0.904 RESID 40 (L): -0.439 -0.060 -2.620 -0.460 -0.136 -0.403 RESID 41 (I): 1.867 0.427 -4.098 2.013 1.635 -0.416 RESID 42 (F): -2.631 0.735 -3.373 0.913 1.262 0.278 RESID 43 (K): -1.853 0.425 -2.380 0.239 0.189 0.683 RESID 44 (S): -1.294 -0.015 -3.173 0.070 -0.052 -0.133 RESID 45 (I): 2.730 1.461 -0.914 -0.285 0.000 -0.264 RESID 46 (D): -1.029 0.020 -2.423 -1.234 -3.407 0.081 RESID 47 (A): 1.667 0.454 -1.557 0.318 -0.086 -0.690 RESID 48 (D): -0.260 -0.009 -1.875 -0.684 -1.648 0.242 RESID 49 (G): ----- ----- -2.438 1.017 ----- -0.093 RESID 50 (N): 0.292 -0.007 -2.976 1.341 0.612 0.241 RESID 51 (G): ----- ----- -3.691 -2.011 ----- 1.999 RESID 52 (E): -2.706 -0.113 -3.922 -0.904 0.758 -0.720 RESID 53 (I): 4.742 0.054 -3.660 -1.624 -0.586 0.493 RESID 54 (D): 0.631 -0.378 -4.289 -2.789 -0.022 -0.545 RESID 55 (Q): -5.817 0.384 -2.023 -0.409 -0.387 -0.048 RESID 56 (N): 0.473 0.420 0.552 -0.273 0.727 -0.541 RESID 57 (E): 2.879 0.033 -1.653 -0.869 0.209 0.997 RESID 58 (F): -1.597 -0.324 -3.774 0.166 0.657 0.270 RESID 59 (A): -1.028 -0.337 -1.795 0.273 -0.677 -0.265 RESID 60 (K): -0.124 0.007 -2.698 -0.702 -0.417 -0.440 RESID 61 (F): -1.888 0.247 -1.915 1.611 0.423 -0.455 RESID 62 (Y): -1.718 0.745 -1.946 1.212 0.208 0.285 RESID 63 (G): 17.289 ----- -1.920 1.258 ----- 0.405 RESID 64 (S): -0.683 0.225 -4.085 3.240 0.035 0.088 RESID 65 (I): -7.556 0.090 -0.540 -1.475 2.420 -0.761 DATA CS_STAT_INFO N RMS: 3.504 ppm Count: 59 Average Difference: -0.071 +/- 3.534 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 62 Average Difference: -0.143 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 2.835 ppm Count: 60 Average Difference: 2.620 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 61 Average Difference: 0.047 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 56 Average Difference: 0.110 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 61 Average Difference: -0.064 +/- 0.576 ppm