For BMRB entry 18916: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.138 -0.356 RESID 4 (Q): CA 56.878 56.878 55.911 0.966 RESID 4 (Q): CB 29.441 29.441 27.833 1.608 RESID 7 (K): HA 4.554 4.554 4.626 -0.072 RESID 7 (K): C 178.298 178.298 177.386 0.912 RESID 7 (K): CA 54.750 54.750 55.573 -0.823 RESID 7 (K): CB 32.593 32.593 31.318 1.275 RESID 8 (I): N 119.676 119.676 121.161 -1.485 RESID 8 (I): HA 3.584 3.584 3.632 -0.048 RESID 8 (I): C 177.164 177.164 175.986 1.178 RESID 8 (I): CA 65.912 65.912 63.812 2.100 RESID 8 (I): CB 38.974 38.974 37.554 1.420 RESID 8 (I): H 7.633 7.633 7.679 -0.046 RESID 9 (F): N 113.639 113.639 112.888 0.751 RESID 9 (F): HA 4.912 4.912 4.773 0.139 RESID 9 (F): C 174.520 174.520 176.380 -1.860 RESID 9 (F): CA 57.039 57.039 56.520 0.519 RESID 9 (F): CB 37.714 37.714 38.350 -0.636 RESID 9 (F): H 8.403 8.403 7.493 0.910 RESID 10 (K): N 120.104 120.104 123.716 -3.612 RESID 10 (K): HA 4.143 4.143 4.260 -0.117 RESID 10 (K): C 177.600 177.600 177.596 0.004 RESID 10 (K): CA 58.508 58.508 58.899 -0.391 RESID 10 (K): CB 32.440 32.440 32.511 -0.072 RESID 10 (K): H 7.328 7.328 7.823 -0.495 RESID 11 (N): N 116.960 116.960 112.897 4.063 RESID 11 (N): HA 4.545 4.545 4.792 -0.247 RESID 11 (N): C 175.566 175.566 174.501 1.065 RESID 11 (N): CA 55.479 55.479 52.206 3.273 RESID 11 (N): CB 37.528 37.528 38.186 -0.658 RESID 11 (N): H 8.984 8.984 8.676 0.308 RESID 12 (C): N 118.344 118.344 121.003 -2.659 RESID 12 (C): HA 5.126 5.126 4.774 0.351 RESID 12 (C): C 175.014 175.014 173.571 1.443 RESID 12 (C): CA 59.549 59.549 57.691 1.858 RESID 12 (C): CB 29.319 29.319 29.056 0.263 RESID 12 (C): H 8.460 8.460 7.940 0.520 RESID 13 (V): N 128.765 128.765 126.356 2.409 RESID 13 (V): HA 4.389 4.389 4.339 0.050 RESID 13 (V): C 174.912 174.912 174.787 0.125 RESID 13 (V): CA 62.294 62.294 62.300 -0.006 RESID 13 (V): CB 33.468 33.468 32.519 0.949 RESID 13 (V): H 9.878 9.878 8.956 0.922 RESID 14 (I): N 128.270 128.270 127.420 0.850 RESID 14 (I): HA 5.200 5.200 5.074 0.126 RESID 14 (I): C 174.098 174.098 175.263 -1.165 RESID 14 (I): CA 60.304 60.304 59.690 0.615 RESID 14 (I): CB 41.544 41.544 40.238 1.306 RESID 14 (I): H 8.841 8.841 8.495 0.346 RESID 15 (Y): N 125.475 125.475 128.843 -3.368 RESID 15 (Y): HA 5.109 5.109 5.452 -0.343 RESID 15 (Y): C 173.023 173.023 173.837 -0.814 RESID 15 (Y): CA 55.886 55.886 55.405 0.481 RESID 15 (Y): CB 42.813 42.813 42.174 0.639 RESID 15 (Y): H 8.023 8.023 9.101 -1.078 RESID 16 (I): N 128.262 128.262 124.649 3.613 RESID 16 (I): HA 4.367 4.367 4.291 0.076 RESID 16 (I): C 173.895 173.895 173.308 0.587 RESID 16 (I): CA 59.688 59.688 59.687 0.001 RESID 16 (I): CB 36.912 36.912 40.199 -3.287 RESID 16 (I): H 8.708 8.708 8.439 0.269 RESID 17 (N): N 126.842 126.842 123.791 3.051 RESID 17 (N): HA 4.661 4.661 4.720 -0.059 RESID 17 (N): C 174.171 174.171 174.565 -0.394 RESID 17 (N): CA 52.887 52.887 51.632 1.256 RESID 17 (N): CB 42.944 42.944 41.629 1.315 RESID 17 (N): H 8.974 8.974 8.414 0.560 RESID 18 (G): N 113.508 113.508 112.277 1.231 RESID 18 (G): C 172.529 172.529 172.709 -0.180 RESID 18 (G): CA 45.185 45.185 44.685 0.500 RESID 18 (G): H 8.727 8.727 8.294 0.433 RESID 19 (Y): N 121.021 121.021 122.104 -1.083 RESID 19 (Y): HA 4.450 4.450 4.652 -0.202 RESID 19 (Y): C 176.147 176.147 175.373 0.774 RESID 19 (Y): CA 58.982 58.982 56.699 2.283 RESID 19 (Y): CB 38.701 38.701 38.488 0.213 RESID 19 (Y): H 8.651 8.651 8.310 0.341 RESID 20 (T): N 117.677 117.677 115.708 1.969 RESID 20 (T): HA 4.279 4.279 4.624 -0.345 RESID 20 (T): C 171.803 171.803 173.677 -1.874 RESID 20 (T): CA 59.986 59.986 60.848 -0.862 RESID 20 (T): CB 73.362 73.362 70.624 2.738 RESID 20 (T): H 7.242 7.242 8.415 -1.173 RESID 21 (K): N 120.592 120.592 124.245 -3.653 RESID 21 (K): HA 4.047 4.047 4.690 -0.643 RESID 21 (K): CA 54.030 54.030 52.441 1.589 RESID 21 (K): CB 34.826 34.826 32.271 2.555 RESID 21 (K): H 7.718 7.718 8.513 -0.795 RESID 22 (P): HA 4.590 4.590 4.472 0.118 RESID 22 (P): C 175.043 175.043 176.871 -1.828 RESID 22 (P): CA 62.948 62.948 62.291 0.657 RESID 22 (P): CB 34.540 34.540 32.632 1.908 RESID 23 (G): N 105.352 105.352 106.433 -1.081 RESID 23 (G): C 172.762 172.762 175.829 -3.067 RESID 23 (G): CA 44.880 44.880 44.640 0.240 RESID 23 (G): H 8.356 8.356 8.530 -0.174 RESID 24 (R): N 119.274 119.274 122.490 -3.216 RESID 24 (R): HA 3.275 3.275 3.630 -0.355 RESID 24 (R): C 176.263 176.263 178.112 -1.849 RESID 24 (R): CA 59.920 59.920 58.677 1.243 RESID 24 (R): CB 30.331 30.331 29.505 0.826 RESID 24 (R): H 7.813 7.813 8.658 -0.845 RESID 25 (L): N 116.403 116.403 115.855 0.548 RESID 25 (L): HA 3.690 3.690 4.157 -0.467 RESID 25 (L): C 179.562 179.562 178.727 0.835 RESID 25 (L): CA 58.391 58.391 57.360 1.031 RESID 25 (L): CB 40.844 40.844 40.623 0.221 RESID 25 (L): H 8.156 8.156 7.954 0.202 RESID 26 (Q): N 118.294 118.294 119.101 -0.807 RESID 26 (Q): HA 3.966 3.966 4.269 -0.303 RESID 26 (Q): C 179.358 179.358 178.561 0.797 RESID 26 (Q): CA 59.322 59.322 57.873 1.449 RESID 26 (Q): CB 28.057 28.057 28.216 -0.160 RESID 26 (Q): H 7.423 7.423 7.441 -0.018 RESID 27 (L): N 119.419 119.419 119.433 -0.014 RESID 27 (L): HA 3.928 3.928 3.682 0.246 RESID 27 (L): C 178.777 178.777 178.954 -0.177 RESID 27 (L): CA 58.024 58.024 58.280 -0.256 RESID 27 (L): CB 41.890 41.890 41.556 0.334 RESID 27 (L): H 8.127 8.127 8.041 0.086 RESID 28 (H): N 118.332 118.332 117.125 1.207 RESID 28 (H): HA 3.742 3.742 3.920 -0.178 RESID 28 (H): C 177.121 177.121 177.636 -0.515 RESID 28 (H): CA 57.798 57.798 58.995 -1.196 RESID 28 (H): CB 29.441 29.441 29.342 0.099 RESID 28 (H): H 8.727 8.727 7.697 1.030 RESID 29 (E): N 116.699 116.699 120.150 -3.451 RESID 29 (E): HA 3.978 3.978 3.956 0.022 RESID 29 (E): C 178.951 178.951 178.971 -0.020 RESID 29 (E): CA 59.276 59.276 59.226 0.050 RESID 29 (E): CB 29.684 29.684 29.547 0.137 RESID 29 (E): H 7.518 7.518 7.863 -0.345 RESID 30 (M): N 118.090 118.090 117.394 0.696 RESID 30 (M): HA 4.055 4.055 4.190 -0.135 RESID 30 (M): C 177.992 177.992 178.849 -0.857 RESID 30 (M): CA 60.040 60.040 58.112 1.928 RESID 30 (M): CB 34.522 34.522 32.032 2.490 RESID 30 (M): H 7.766 7.766 7.918 -0.152 RESID 31 (I): N 118.458 118.458 119.650 -1.192 RESID 31 (I): HA 3.252 3.252 3.105 0.147 RESID 31 (I): C 178.007 178.007 178.211 -0.204 RESID 31 (I): CA 64.891 64.891 64.968 -0.077 RESID 31 (I): CB 38.182 38.182 37.465 0.716 RESID 31 (I): H 8.337 8.337 7.564 0.773 RESID 32 (V): N 117.878 117.878 120.795 -2.917 RESID 32 (V): HA 4.003 4.003 3.982 0.021 RESID 32 (V): C 180.884 180.884 178.931 1.953 RESID 32 (V): CA 65.376 65.376 66.162 -0.786 RESID 32 (V): CB 31.997 31.997 31.880 0.117 RESID 32 (V): H 7.888 7.888 7.843 0.045 RESID 33 (L): N 123.609 123.609 118.829 4.780 RESID 33 (L): HA 4.073 4.073 4.078 -0.005 RESID 33 (L): C 177.498 177.498 178.027 -0.529 RESID 33 (L): CA 57.662 57.662 57.537 0.125 RESID 33 (L): CB 42.290 42.290 41.047 1.243 RESID 33 (L): H 8.281 8.281 8.005 0.276 RESID 34 (H): N 113.272 113.272 115.970 -2.698 RESID 34 (H): HA 4.715 4.715 4.820 -0.105 RESID 34 (H): C 175.464 175.464 176.083 -0.619 RESID 34 (H): CA 56.396 56.396 56.087 0.309 RESID 34 (H): CB 29.768 29.768 29.944 -0.176 RESID 34 (H): H 7.319 7.319 7.492 -0.173 RESID 35 (G): N 104.307 104.307 107.772 -3.465 RESID 35 (G): C 174.985 174.985 174.503 0.482 RESID 35 (G): CA 47.314 47.314 45.527 1.787 RESID 35 (G): H 7.392 7.392 8.147 -0.755 RESID 36 (G): N 108.630 108.630 107.708 0.922 RESID 36 (G): C 171.701 171.701 172.888 -1.187 RESID 36 (G): CA 44.392 44.392 43.797 0.595 RESID 36 (G): H 8.763 8.763 8.087 0.676 RESID 37 (K): N 115.119 115.119 118.989 -3.870 RESID 37 (K): HA 4.614 4.614 4.870 -0.256 RESID 37 (K): C 174.302 174.302 174.991 -0.689 RESID 37 (K): CA 54.319 54.319 53.698 0.621 RESID 37 (K): CB 37.250 37.250 36.808 0.442 RESID 37 (K): H 7.406 7.406 8.045 -0.639 RESID 38 (F): N 117.196 117.196 119.135 -1.939 RESID 38 (F): HA 5.888 5.888 5.413 0.475 RESID 38 (F): C 173.604 173.604 173.421 0.183 RESID 38 (F): CA 54.852 54.852 55.627 -0.775 RESID 38 (F): CB 43.379 43.379 42.268 1.111 RESID 38 (F): H 7.844 7.844 7.872 -0.028 RESID 39 (L): N 119.576 119.576 121.386 -1.810 RESID 39 (L): HA 4.604 4.604 4.842 -0.238 RESID 39 (L): CA 52.661 52.661 53.455 -0.794 RESID 39 (L): CB 45.901 45.901 46.385 -0.483 RESID 39 (L): H 8.223 8.223 8.533 -0.310 RESID 40 (H): HA 4.639 4.639 4.652 -0.013 RESID 40 (H): C 174.694 174.694 174.168 0.526 RESID 40 (H): CA 58.670 58.670 58.219 0.451 RESID 40 (H): CB 31.890 31.890 30.523 1.367 RESID 41 (Y): N 115.005 115.005 116.519 -1.514 RESID 41 (Y): HA 4.660 4.660 3.904 0.756 RESID 41 (Y): C 173.023 173.023 172.733 0.290 RESID 41 (Y): CA 55.898 55.898 57.061 -1.163 RESID 41 (Y): CB 40.313 40.313 40.376 -0.063 RESID 41 (Y): H 7.363 7.363 7.051 0.312 RESID 42 (L): N 121.687 121.687 124.101 -2.414 RESID 42 (L): HA 3.888 3.888 4.261 -0.373 RESID 42 (L): CA 54.041 54.041 53.545 0.496 RESID 42 (L): CB 41.096 41.096 42.876 -1.780 RESID 42 (L): H 8.252 8.252 7.242 1.010 RESID 46 (K): HA 4.234 4.234 4.614 -0.380 RESID 46 (K): CA 56.885 56.885 57.202 -0.317 RESID 46 (K): CB 32.542 32.542 31.783 0.759 RESID 47 (T): HA 4.168 4.168 4.470 -0.302 RESID 47 (T): C 174.186 174.186 173.066 1.120 RESID 47 (T): CA 62.706 62.706 61.385 1.321 RESID 47 (T): CB 69.762 69.762 69.369 0.393 RESID 48 (V): N 123.218 123.218 119.751 3.467 RESID 48 (V): HA 3.843 3.843 4.477 -0.634 RESID 48 (V): C 174.985 174.985 174.264 0.721 RESID 48 (V): CA 62.146 62.146 61.080 1.066 RESID 48 (V): CB 33.167 33.167 35.165 -1.998 RESID 48 (V): H 7.771 7.771 7.396 0.375 RESID 49 (T): N 116.982 116.982 117.322 -0.340 RESID 49 (T): HA 4.319 4.319 4.645 -0.326 RESID 49 (T): C 176.118 176.118 173.959 2.159 RESID 49 (T): CA 62.831 62.831 61.341 1.490 RESID 49 (T): CB 69.114 69.114 69.801 -0.687 RESID 49 (T): H 9.798 9.798 8.282 1.516 RESID 50 (H): N 121.799 121.799 119.462 2.337 RESID 50 (H): HA 4.916 4.916 5.232 -0.316 RESID 50 (H): C 172.849 172.849 173.465 -0.616 RESID 50 (H): CA 56.654 56.654 55.450 1.204 RESID 50 (H): CB 34.649 34.649 33.548 1.101 RESID 50 (H): H 7.596 7.596 7.909 -0.313 RESID 51 (I): N 123.013 123.013 122.990 0.023 RESID 51 (I): HA 4.980 4.980 5.067 -0.087 RESID 51 (I): C 174.505 174.505 174.497 0.008 RESID 51 (I): CA 58.967 58.967 59.843 -0.875 RESID 51 (I): CB 39.153 39.153 41.835 -2.682 RESID 51 (I): H 8.996 8.996 8.187 0.809 RESID 52 (V): N 127.413 127.413 125.427 1.986 RESID 52 (V): HA 5.302 5.302 4.850 0.452 RESID 52 (V): C 174.084 174.084 174.270 -0.186 RESID 52 (V): CA 59.207 59.207 60.842 -1.635 RESID 52 (V): CB 33.259 33.259 33.336 -0.077 RESID 52 (V): H 8.821 8.821 8.437 0.384 RESID 53 (A): N 127.601 127.601 129.991 -2.390 RESID 53 (A): HA 4.622 4.622 5.502 -0.880 RESID 53 (A): C 174.680 174.680 176.715 -2.035 RESID 53 (A): CA 50.910 50.910 49.367 1.544 RESID 53 (A): CB 23.160 23.160 22.897 0.263 RESID 53 (A): H 8.967 8.967 8.565 0.402 RESID 54 (S): N 113.005 113.005 116.679 -3.674 RESID 54 (S): HA 4.657 4.657 4.255 0.402 RESID 54 (S): C 174.229 174.229 174.242 -0.013 RESID 54 (S): CA 59.671 59.671 60.719 -1.048 RESID 54 (S): CB 64.852 64.852 63.609 1.243 RESID 54 (S): H 9.303 9.303 8.865 0.438 RESID 55 (N): N 117.475 117.475 116.748 0.727 RESID 55 (N): HA 4.601 4.601 4.880 -0.279 RESID 55 (N): C 173.052 173.052 172.874 0.178 RESID 55 (N): CA 53.125 53.125 52.626 0.499 RESID 55 (N): CB 40.610 40.610 40.421 0.189 RESID 55 (N): H 7.917 7.917 8.090 -0.173 RESID 56 (L): N 122.146 122.146 124.239 -2.093 RESID 56 (L): HA 4.800 4.800 4.894 -0.094 RESID 56 (L): CA 51.905 51.905 51.389 0.516 RESID 56 (L): CB 44.592 44.592 44.697 -0.105 RESID 56 (L): H 8.792 8.792 8.505 0.287 RESID 57 (P): HA 4.565 4.565 4.611 -0.046 RESID 57 (P): CA 62.190 62.190 62.661 -0.471 RESID 57 (P): CB 32.499 32.499 32.772 -0.273 RESID 58 (L): HA 3.920 3.920 3.999 -0.079 RESID 58 (L): C 178.806 178.806 179.019 -0.213 RESID 58 (L): CA 59.172 59.172 58.868 0.304 RESID 58 (L): CB 41.589 41.589 41.586 0.003 RESID 59 (K): N 115.039 115.039 119.496 -4.457 RESID 59 (K): HA 3.972 3.972 4.084 -0.112 RESID 59 (K): C 179.053 179.053 178.482 0.571 RESID 59 (K): CA 59.524 59.524 58.708 0.816 RESID 59 (K): CB 32.411 32.411 31.634 0.777 RESID 59 (K): H 8.763 8.763 8.348 0.415 RESID 60 (K): N 116.433 116.433 119.158 -2.725 RESID 60 (K): HA 3.960 3.960 4.048 -0.088 RESID 60 (K): C 176.874 176.874 179.265 -2.391 RESID 60 (K): CA 55.721 55.721 58.117 -2.396 RESID 60 (K): CB 31.933 31.933 32.015 -0.082 RESID 60 (K): H 7.158 7.158 7.452 -0.294 RESID 61 (R): N 120.369 120.369 120.228 0.141 RESID 61 (R): HA 3.824 3.824 4.147 -0.323 RESID 61 (R): C 179.213 179.213 178.228 0.985 RESID 61 (R): CA 59.814 59.814 59.578 0.236 RESID 61 (R): CB 29.870 29.870 30.181 -0.311 RESID 61 (R): H 7.902 7.902 7.929 -0.027 RESID 62 (I): N 117.956 117.956 117.710 0.246 RESID 62 (I): HA 3.808 3.808 3.775 0.033 RESID 62 (I): C 178.966 178.966 178.523 0.443 RESID 62 (I): CA 64.162 64.162 64.638 -0.476 RESID 62 (I): CB 38.019 38.019 37.828 0.191 RESID 62 (I): H 7.727 7.727 7.540 0.187 RESID 63 (E): N 121.877 121.877 121.600 0.277 RESID 63 (E): HA 3.950 3.950 3.971 -0.021 RESID 63 (E): C 178.792 178.792 177.424 1.368 RESID 63 (E): CA 59.302 59.302 58.903 0.399 RESID 63 (E): CB 29.822 29.822 29.411 0.411 RESID 63 (E): H 7.713 7.713 7.896 -0.183 RESID 64 (F): N 115.684 115.684 115.700 -0.016 RESID 64 (F): HA 5.078 5.078 5.056 0.022 RESID 64 (F): C 175.886 175.886 175.854 0.032 RESID 64 (F): CA 53.859 53.859 55.657 -1.798 RESID 64 (F): CB 37.431 37.431 38.517 -1.086 RESID 64 (F): H 8.077 8.077 7.848 0.229 RESID 65 (A): N 122.616 122.616 124.606 -1.990 RESID 65 (A): HA 4.164 4.164 4.123 0.041 RESID 65 (A): C 178.356 178.356 178.441 -0.085 RESID 65 (A): CA 55.421 55.421 55.085 0.336 RESID 65 (A): CB 19.243 19.243 18.918 0.325 RESID 65 (A): H 7.290 7.290 7.314 -0.024 RESID 66 (N): N 112.567 112.567 114.659 -2.092 RESID 66 (N): HA 4.605 4.605 4.444 0.161 RESID 66 (N): C 174.374 174.374 175.173 -0.799 RESID 66 (N): CA 53.354 53.354 54.363 -1.009 RESID 66 (N): CB 37.919 37.919 38.428 -0.509 RESID 66 (N): H 8.602 8.602 8.582 0.020 RESID 67 (Y): N 118.682 118.682 119.260 -0.578 RESID 67 (Y): HA 4.528 4.528 4.531 -0.003 RESID 67 (Y): C 175.072 175.072 175.258 -0.186 RESID 67 (Y): CA 56.641 56.641 56.509 0.132 RESID 67 (Y): CB 40.822 40.822 39.603 1.219 RESID 67 (Y): H 7.873 7.873 7.527 0.346 RESID 68 (K): N 121.419 121.419 124.768 -3.349 RESID 68 (K): HA 3.800 3.800 4.236 -0.436 RESID 68 (K): C 174.491 174.491 176.032 -1.541 RESID 68 (K): CA 56.246 56.246 55.389 0.857 RESID 68 (K): CB 32.664 32.664 30.082 2.582 RESID 68 (K): H 7.771 7.771 8.382 -0.611 RESID 69 (V): N 126.113 126.113 125.843 0.270 RESID 69 (V): HA 5.182 5.182 4.598 0.584 RESID 69 (V): C 176.365 176.365 175.607 0.758 RESID 69 (V): CA 60.879 60.879 62.598 -1.719 RESID 69 (V): CB 32.355 32.355 32.078 0.278 RESID 69 (V): H 8.384 8.384 8.104 0.280 RESID 70 (V): N 120.358 120.358 120.324 0.034 RESID 70 (V): HA 5.377 5.377 5.196 0.181 RESID 70 (V): C 174.040 174.040 174.390 -0.350 RESID 70 (V): CA 57.849 57.849 58.707 -0.858 RESID 70 (V): CB 36.753 36.753 35.462 1.291 RESID 70 (V): H 9.390 9.390 8.963 0.427 RESID 71 (S): N 114.634 114.634 115.451 -0.817 RESID 71 (S): HA 5.630 5.630 5.515 0.115 RESID 71 (S): CA 60.584 60.584 54.569 6.015 RESID 71 (S): CB 60.367 60.367 64.248 -3.881 RESID 71 (S): H 8.354 8.354 8.297 0.057 RESID 72 (P): HA 4.136 4.136 4.286 -0.150 RESID 72 (P): C 177.193 177.193 177.703 -0.510 RESID 72 (P): CA 65.062 65.062 65.186 -0.124 RESID 72 (P): CB 32.339 32.339 31.636 0.703 RESID 73 (D): N 115.868 115.868 119.069 -3.201 RESID 73 (D): HA 4.202 4.202 4.299 -0.097 RESID 73 (D): C 175.450 175.450 178.052 -2.602 RESID 73 (D): CA 56.426 56.426 57.393 -0.967 RESID 73 (D): CB 39.355 39.355 40.224 -0.869 RESID 73 (D): H 8.427 8.427 7.962 0.465 RESID 74 (W): N 121.252 121.252 121.945 -0.693 RESID 74 (W): HA 2.618 2.618 3.460 -0.842 RESID 74 (W): C 178.472 178.472 177.580 0.892 RESID 74 (W): CA 61.015 61.015 61.613 -0.598 RESID 74 (W): CB 28.730 28.730 29.171 -0.441 RESID 74 (W): H 7.833 7.833 7.814 0.019 RESID 75 (I): N 116.185 116.185 119.486 -3.301 RESID 75 (I): HA 3.244 3.244 3.695 -0.451 RESID 75 (I): C 176.728 176.728 178.110 -1.382 RESID 75 (I): CA 62.895 62.895 63.834 -0.939 RESID 75 (I): CB 37.221 37.221 37.907 -0.686 RESID 75 (I): H 6.969 6.969 7.402 -0.433 RESID 76 (V): N 117.042 117.042 120.004 -2.962 RESID 76 (V): HA 3.196 3.196 3.385 -0.189 RESID 76 (V): C 178.675 178.675 177.822 0.853 RESID 76 (V): CA 66.945 66.945 67.217 -0.272 RESID 76 (V): CB 32.645 32.645 31.378 1.267 RESID 76 (V): H 7.056 7.056 8.079 -1.023 RESID 77 (D): N 120.009 120.009 117.752 2.257 RESID 77 (D): HA 4.304 4.304 4.372 -0.068 RESID 77 (D): C 178.515 178.515 178.193 0.322 RESID 77 (D): CA 56.998 56.998 56.920 0.078 RESID 77 (D): CB 38.850 38.850 40.980 -2.130 RESID 77 (D): H 9.171 9.171 7.890 1.281 RESID 78 (S): N 117.973 117.973 115.865 2.108 RESID 78 (S): HA 4.391 4.391 4.044 0.347 RESID 78 (S): C 175.290 175.290 176.547 -1.257 RESID 78 (S): CA 62.948 62.948 61.677 1.271 RESID 78 (S): CB 63.080 63.080 62.842 0.238 RESID 78 (S): H 7.056 7.056 7.533 -0.477 RESID 79 (V): N 119.889 119.889 121.808 -1.919 RESID 79 (V): HA 2.908 2.908 3.479 -0.571 RESID 79 (V): C 179.169 179.169 177.939 1.230 RESID 79 (V): CA 66.864 66.864 65.307 1.557 RESID 79 (V): CB 30.830 30.830 31.033 -0.203 RESID 79 (V): H 7.596 7.596 7.639 -0.043 RESID 80 (K): N 121.062 121.062 118.403 2.659 RESID 80 (K): HA 3.890 3.890 4.083 -0.193 RESID 80 (K): C 178.806 178.806 178.435 0.371 RESID 80 (K): CA 59.779 59.779 58.670 1.109 RESID 80 (K): CB 32.331 32.331 32.465 -0.134 RESID 80 (K): H 7.946 7.946 7.446 0.500 RESID 81 (E): N 115.870 115.870 116.549 -0.679 RESID 81 (E): HA 4.128 4.128 4.385 -0.257 RESID 81 (E): C 174.912 174.912 176.440 -1.528 RESID 81 (E): CA 56.470 56.470 55.813 0.657 RESID 81 (E): CB 29.613 29.613 29.899 -0.286 RESID 81 (E): H 8.063 8.063 7.823 0.240 RESID 82 (A): N 122.380 122.380 121.043 1.337 RESID 82 (A): HA 3.708 3.708 4.020 -0.312 RESID 82 (A): C 175.711 175.711 175.662 0.049 RESID 82 (A): CA 52.461 52.461 53.486 -1.025 RESID 82 (A): CB 16.581 16.581 17.249 -0.668 RESID 82 (A): H 7.931 7.931 7.950 -0.019 RESID 83 (R): N 115.619 115.619 115.463 0.156 RESID 83 (R): HA 4.190 4.190 4.765 -0.575 RESID 83 (R): C 172.050 172.050 173.672 -1.622 RESID 83 (R): CA 55.162 55.162 53.945 1.217 RESID 83 (R): CB 32.355 32.355 32.855 -0.500 RESID 83 (R): H 8.165 8.165 7.885 0.280 RESID 84 (L): N 120.648 120.648 121.995 -1.347 RESID 84 (L): HA 3.716 3.716 4.420 -0.704 RESID 84 (L): C 176.917 176.917 175.540 1.377 RESID 84 (L): CA 54.985 54.985 54.557 0.428 RESID 84 (L): CB 41.311 41.311 42.326 -1.015 RESID 84 (L): H 8.325 8.325 8.300 0.025 RESID 85 (L): N 132.955 132.955 127.521 5.434 RESID 85 (L): HA 4.597 4.597 5.013 -0.416 RESID 85 (L): CA 53.648 53.648 51.100 2.548 RESID 85 (L): CB 40.363 40.363 44.014 -3.651 RESID 85 (L): H 7.946 7.946 8.285 -0.339 RESID 86 (P): HA 4.585 4.585 4.248 0.337 RESID 86 (P): C 178.835 178.835 177.327 1.508 RESID 86 (P): CA 63.775 63.775 62.804 0.971 RESID 86 (P): CB 31.549 31.549 30.657 0.892 RESID 87 (W): N 128.323 128.323 126.805 1.518 RESID 87 (W): HA 3.635 3.635 3.999 -0.364 RESID 87 (W): C 177.963 177.963 176.057 1.906 RESID 87 (W): CA 59.553 59.553 58.475 1.078 RESID 87 (W): CB 26.961 26.961 27.292 -0.331 RESID 87 (W): H 8.369 8.369 7.814 0.555 RESID 88 (Q): N 120.928 120.928 116.605 4.323 RESID 88 (Q): HA 2.905 2.905 3.942 -1.037 RESID 88 (Q): C 178.196 178.196 178.028 0.168 RESID 88 (Q): CA 59.922 59.922 57.893 2.029 RESID 88 (Q): CB 26.460 26.460 27.905 -1.445 RESID 88 (Q): H 8.354 8.354 7.745 0.609 RESID 89 (N): N 116.452 116.452 118.571 -2.119 RESID 89 (N): HA 4.299 4.299 4.481 -0.182 RESID 89 (N): C 174.752 174.752 176.451 -1.699 RESID 89 (N): CA 54.131 54.131 54.915 -0.784 RESID 89 (N): CB 37.361 37.361 38.486 -1.125 RESID 89 (N): H 7.304 7.304 7.601 -0.297 RESID 90 (Y): N 118.336 118.336 116.650 1.686 RESID 90 (Y): HA 4.614 4.614 4.687 -0.073 RESID 90 (Y): C 174.534 174.534 174.916 -0.382 RESID 90 (Y): CA 57.534 57.534 56.792 0.742 RESID 90 (Y): CB 40.153 40.153 38.264 1.889 RESID 90 (Y): H 8.048 8.048 7.676 0.372 RESID 91 (S): N 114.053 114.053 115.738 -1.685 RESID 91 (S): HA 5.015 5.015 4.573 0.442 RESID 91 (S): C 176.205 176.205 175.171 1.034 RESID 91 (S): CA 58.037 58.037 59.028 -0.991 RESID 91 (S): CB 64.342 64.342 63.221 1.121 RESID 91 (S): H 7.012 7.012 7.367 -0.355 RESID 92 (L): N 126.106 126.106 127.231 -1.125 RESID 92 (L): HA 4.605 4.605 4.590 0.015 RESID 92 (L): C 177.687 177.687 177.287 0.400 RESID 92 (L): CA 55.405 55.405 54.698 0.707 RESID 92 (L): CB 42.887 42.887 42.371 0.516 RESID 92 (L): H 8.777 8.777 8.722 0.055 RESID 93 (T): N 112.458 112.458 113.992 -1.534 RESID 93 (T): HA 4.489 4.489 4.228 0.261 RESID 93 (T): C 173.851 173.851 174.625 -0.774 RESID 93 (T): CA 61.318 61.318 63.821 -2.503 RESID 93 (T): CB 69.853 69.853 69.252 0.601 RESID 93 (T): H 8.252 8.252 7.777 0.475 N HA C CA CB H RESID 7 (K): ----- -0.072 0.912 -0.823 1.275 ----- RESID 8 (I): -1.485 -0.048 1.178 2.100 1.420 -0.046 RESID 9 (F): 0.751 0.139 -1.860 0.519 -0.636 0.910 RESID 10 (K): -3.612 -0.117 0.004 -0.391 -0.072 -0.495 RESID 11 (N): 4.063 -0.247 1.065 3.273 -0.658 0.308 RESID 12 (C): -2.659 0.351 1.443 1.858 0.263 0.520 RESID 13 (V): 2.409 0.050 0.125 -0.006 0.949 0.922 RESID 14 (I): 0.850 0.126 -1.165 0.615 1.306 0.346 RESID 15 (Y): -3.368 -0.343 -0.814 0.481 0.639 -1.078 RESID 16 (I): 3.613 0.076 0.587 0.001 -3.287 0.269 RESID 17 (N): 3.051 -0.059 -0.394 1.256 1.315 0.560 RESID 18 (G): 1.231 ----- -0.180 0.500 ----- 0.433 RESID 19 (Y): -1.083 -0.202 0.774 2.283 0.213 0.341 RESID 20 (T): 1.969 -0.345 -1.874 -0.862 2.738 -1.173 RESID 21 (K): -3.653 -0.643 ----- 1.589 2.555 -0.795 RESID 22 (P): ----- 0.118 -1.828 0.657 1.908 ----- RESID 23 (G): -1.081 ----- -3.067 0.240 ----- -0.174 RESID 24 (R): -3.216 -0.355 -1.849 1.243 0.826 -0.845 RESID 25 (L): 0.548 -0.467 0.835 1.031 0.221 0.202 RESID 26 (Q): -0.807 -0.303 0.797 1.449 -0.160 -0.018 RESID 27 (L): -0.014 0.246 -0.177 -0.256 0.334 0.086 RESID 28 (H): 1.207 -0.178 -0.515 -1.196 0.099 1.030 RESID 29 (E): -3.451 0.022 -0.020 0.050 0.137 -0.345 RESID 30 (M): 0.696 -0.135 -0.857 1.928 2.490 -0.152 RESID 31 (I): -1.192 0.147 -0.204 -0.077 0.716 0.773 RESID 32 (V): -2.917 0.021 1.953 -0.786 0.117 0.045 RESID 33 (L): 4.780 -0.005 -0.529 0.125 1.243 0.276 RESID 34 (H): -2.698 -0.105 -0.619 0.309 -0.176 -0.173 RESID 35 (G): -3.465 ----- 0.482 1.787 ----- -0.755 RESID 36 (G): 0.922 ----- -1.187 0.595 ----- 0.676 RESID 37 (K): -3.870 -0.256 -0.689 0.621 0.442 -0.639 RESID 38 (F): -1.939 0.475 0.183 -0.775 1.111 -0.028 RESID 39 (L): -1.810 -0.238 ----- -0.794 -0.483 -0.310 RESID 40 (H): ----- -0.013 0.526 0.451 1.367 ----- RESID 41 (Y): -1.514 0.756 0.290 -1.163 -0.063 0.312 RESID 42 (L): -2.414 -0.373 ----- 0.496 -1.780 1.010 RESID 46 (K): ----- -0.380 ----- -0.317 0.759 ----- RESID 47 (T): ----- -0.302 1.120 1.321 0.393 ----- RESID 48 (V): 3.467 -0.634 0.721 1.066 -1.998 0.375 RESID 49 (T): -0.340 -0.326 2.159 1.490 -0.687 1.516 RESID 50 (H): 2.337 -0.316 -0.616 1.204 1.101 -0.313 RESID 51 (I): 0.023 -0.087 0.008 -0.875 -2.682 0.809 RESID 52 (V): 1.986 0.452 -0.186 -1.635 -0.077 0.384 RESID 53 (A): -2.390 -0.880 -2.035 1.544 0.263 0.402 RESID 54 (S): -3.674 0.402 -0.013 -1.048 1.243 0.438 RESID 55 (N): 0.727 -0.279 0.178 0.499 0.189 -0.173 RESID 56 (L): -2.093 -0.094 ----- 0.516 -0.105 0.287 RESID 57 (P): ----- -0.046 ----- -0.471 -0.273 ----- RESID 58 (L): ----- -0.079 -0.213 0.304 0.003 ----- RESID 59 (K): -4.457 -0.112 0.571 0.816 0.777 0.415 RESID 60 (K): -2.725 -0.088 -2.391 -2.396 -0.082 -0.294 RESID 61 (R): 0.141 -0.323 0.985 0.236 -0.311 -0.027 RESID 62 (I): 0.246 0.033 0.443 -0.476 0.191 0.187 RESID 63 (E): 0.277 -0.021 1.368 0.399 0.411 -0.183 RESID 64 (F): -0.016 0.022 0.032 -1.798 -1.086 0.229 RESID 65 (A): -1.990 0.041 -0.085 0.336 0.325 -0.024 RESID 66 (N): -2.092 0.161 -0.799 -1.009 -0.509 0.020 RESID 67 (Y): -0.578 -0.003 -0.186 0.132 1.219 0.346 RESID 68 (K): -3.349 -0.436 -1.541 0.857 2.582 -0.611 RESID 69 (V): 0.270 0.584 0.758 -1.719 0.278 0.280 RESID 70 (V): 0.034 0.181 -0.350 -0.858 1.291 0.427 RESID 71 (S): -0.817 0.115 ----- 6.015 -3.881 0.057 RESID 72 (P): ----- -0.150 -0.510 -0.124 0.703 ----- RESID 73 (D): -3.201 -0.097 -2.602 -0.967 -0.869 0.465 RESID 74 (W): -0.693 -0.842 0.892 -0.598 -0.441 0.019 RESID 75 (I): -3.301 -0.451 -1.382 -0.939 -0.686 -0.433 RESID 76 (V): -2.962 -0.189 0.853 -0.272 1.267 -1.023 RESID 77 (D): 2.257 -0.068 0.322 0.078 -2.130 1.281 RESID 78 (S): 2.108 0.347 -1.257 1.271 0.238 -0.477 RESID 79 (V): -1.919 -0.571 1.230 1.557 -0.203 -0.043 RESID 80 (K): 2.659 -0.193 0.371 1.109 -0.134 0.500 RESID 81 (E): -0.679 -0.257 -1.528 0.657 -0.286 0.240 RESID 82 (A): 1.337 -0.312 0.049 -1.025 -0.668 -0.019 RESID 83 (R): 0.156 -0.575 -1.622 1.217 -0.500 0.280 RESID 84 (L): -1.347 -0.704 1.377 0.428 -1.015 0.025 RESID 85 (L): 5.434 -0.416 ----- 2.548 -3.651 -0.339 RESID 86 (P): ----- 0.337 1.508 0.971 0.892 ----- RESID 87 (W): 1.518 -0.364 1.906 1.078 -0.331 0.555 RESID 88 (Q): 4.323 -1.037 0.168 2.029 -1.445 0.609 RESID 89 (N): -2.119 -0.182 -1.699 -0.784 -1.125 -0.297 RESID 90 (Y): 1.686 -0.073 -0.382 0.742 1.889 0.372 RESID 91 (S): -1.685 0.442 1.034 -0.991 1.121 -0.355 RESID 92 (L): -1.125 0.015 0.400 0.707 0.516 0.055 RESID 93 (T): -1.534 0.261 -0.774 -2.503 0.601 0.475 DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 75 Average Difference: 0.457 +/- 2.343 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 89 Average Difference: 0.109 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 76 Average Difference: 0.110 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 85 Average Difference: -0.348 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 81 Average Difference: -0.137 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 75 Average Difference: -0.112 +/- 0.529 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.468 -0.686 RESID 4 (Q): CA 56.878 56.878 55.625 1.253 RESID 4 (Q): CB 29.441 29.441 27.534 1.907 RESID 7 (K): HA 4.554 4.554 4.654 -0.100 RESID 7 (K): C 178.298 178.298 177.969 0.329 RESID 7 (K): CA 54.750 54.750 55.795 -1.045 RESID 7 (K): CB 32.593 32.593 32.719 -0.126 RESID 8 (I): N 119.676 119.676 121.689 -2.013 RESID 8 (I): HA 3.584 3.584 3.533 0.051 RESID 8 (I): C 177.164 177.164 176.603 0.561 RESID 8 (I): CA 65.912 65.912 64.597 1.315 RESID 8 (I): CB 38.974 38.974 37.768 1.206 RESID 8 (I): H 7.633 7.633 7.859 -0.227 RESID 9 (F): N 113.639 113.639 113.895 -0.256 RESID 9 (F): HA 4.912 4.912 4.818 0.094 RESID 9 (F): C 174.520 174.520 176.262 -1.742 RESID 9 (F): CA 57.039 57.039 56.673 0.366 RESID 9 (F): CB 37.714 37.714 38.100 -0.386 RESID 9 (F): H 8.403 8.403 7.651 0.752 RESID 10 (K): N 120.104 120.104 123.300 -3.196 RESID 10 (K): HA 4.143 4.143 4.279 -0.136 RESID 10 (K): C 177.600 177.600 177.699 -0.099 RESID 10 (K): CA 58.508 58.508 58.998 -0.490 RESID 10 (K): CB 32.440 32.440 32.290 0.150 RESID 10 (K): H 7.328 7.328 7.601 -0.273 RESID 11 (N): N 116.960 116.960 113.874 3.086 RESID 11 (N): HA 4.545 4.545 4.753 -0.208 RESID 11 (N): C 175.566 175.566 174.963 0.603 RESID 11 (N): CA 55.479 55.479 52.827 2.652 RESID 11 (N): CB 37.528 37.528 38.104 -0.576 RESID 11 (N): H 8.984 8.984 8.602 0.382 RESID 12 (C): N 118.344 118.344 120.914 -2.570 RESID 12 (C): HA 5.126 5.126 4.781 0.345 RESID 12 (C): C 175.014 175.014 173.398 1.616 RESID 12 (C): CA 59.549 59.549 58.031 1.518 RESID 12 (C): CB 29.319 29.319 29.485 -0.166 RESID 12 (C): H 8.460 8.460 7.801 0.659 RESID 13 (V): N 128.765 128.765 128.695 0.070 RESID 13 (V): HA 4.389 4.389 4.508 -0.119 RESID 13 (V): C 174.912 174.912 174.825 0.087 RESID 13 (V): CA 62.294 62.294 61.894 0.400 RESID 13 (V): CB 33.468 33.468 32.923 0.545 RESID 13 (V): H 9.878 9.878 8.884 0.994 RESID 14 (I): N 128.270 128.270 126.244 2.026 RESID 14 (I): HA 5.200 5.200 5.162 0.038 RESID 14 (I): C 174.098 174.098 175.178 -1.080 RESID 14 (I): CA 60.304 60.304 59.713 0.591 RESID 14 (I): CB 41.544 41.544 40.350 1.194 RESID 14 (I): H 8.841 8.841 8.432 0.409 RESID 15 (Y): N 125.475 125.475 129.100 -3.625 RESID 15 (Y): HA 5.109 5.109 5.335 -0.226 RESID 15 (Y): C 173.023 173.023 173.748 -0.725 RESID 15 (Y): CA 55.886 55.886 55.627 0.259 RESID 15 (Y): CB 42.813 42.813 41.830 0.983 RESID 15 (Y): H 8.023 8.023 8.946 -0.923 RESID 16 (I): N 128.262 128.262 125.496 2.766 RESID 16 (I): HA 4.367 4.367 4.039 0.328 RESID 16 (I): C 173.895 173.895 173.489 0.406 RESID 16 (I): CA 59.688 59.688 59.744 -0.056 RESID 16 (I): CB 36.912 36.912 40.100 -3.188 RESID 16 (I): H 8.708 8.708 8.195 0.513 RESID 17 (N): N 126.842 126.842 124.326 2.516 RESID 17 (N): HA 4.661 4.661 4.709 -0.048 RESID 17 (N): C 174.171 174.171 174.168 0.003 RESID 17 (N): CA 52.887 52.887 52.459 0.428 RESID 17 (N): CB 42.944 42.944 41.836 1.108 RESID 17 (N): H 8.974 8.974 8.347 0.627 RESID 18 (G): N 113.508 113.508 112.416 1.092 RESID 18 (G): C 172.529 172.529 173.513 -0.984 RESID 18 (G): CA 45.185 45.185 44.764 0.421 RESID 18 (G): H 8.727 8.727 8.488 0.239 RESID 19 (Y): N 121.021 121.021 121.682 -0.661 RESID 19 (Y): HA 4.450 4.450 4.472 -0.022 RESID 19 (Y): C 176.147 176.147 175.392 0.755 RESID 19 (Y): CA 58.982 58.982 58.417 0.565 RESID 19 (Y): CB 38.701 38.701 38.097 0.604 RESID 19 (Y): H 8.651 8.651 8.820 -0.169 RESID 20 (T): N 117.677 117.677 115.198 2.479 RESID 20 (T): HA 4.279 4.279 4.625 -0.346 RESID 20 (T): C 171.803 171.803 173.383 -1.580 RESID 20 (T): CA 59.986 59.986 60.501 -0.514 RESID 20 (T): CB 73.362 73.362 71.493 1.869 RESID 20 (T): H 7.242 7.242 8.137 -0.895 RESID 21 (K): N 120.592 120.592 124.540 -3.948 RESID 21 (K): HA 4.047 4.047 4.720 -0.673 RESID 21 (K): CA 54.030 54.030 52.346 1.683 RESID 21 (K): CB 34.826 34.826 32.190 2.636 RESID 21 (K): H 7.718 7.718 8.431 -0.713 RESID 22 (P): HA 4.590 4.590 4.474 0.116 RESID 22 (P): C 175.043 175.043 176.899 -1.856 RESID 22 (P): CA 62.948 62.948 62.349 0.599 RESID 22 (P): CB 34.540 34.540 32.270 2.270 RESID 23 (G): N 105.352 105.352 106.773 -1.421 RESID 23 (G): C 172.762 172.762 175.867 -3.105 RESID 23 (G): CA 44.880 44.880 44.333 0.547 RESID 23 (G): H 8.356 8.356 8.465 -0.109 RESID 24 (R): N 119.274 119.274 122.441 -3.167 RESID 24 (R): HA 3.275 3.275 3.589 -0.314 RESID 24 (R): C 176.263 176.263 177.835 -1.572 RESID 24 (R): CA 59.920 59.920 58.770 1.150 RESID 24 (R): CB 30.331 30.331 29.504 0.827 RESID 24 (R): H 7.813 7.813 8.584 -0.771 RESID 25 (L): N 116.403 116.403 115.652 0.751 RESID 25 (L): HA 3.690 3.690 4.342 -0.652 RESID 25 (L): C 179.562 179.562 178.931 0.631 RESID 25 (L): CA 58.391 58.391 57.348 1.043 RESID 25 (L): CB 40.844 40.844 40.766 0.078 RESID 25 (L): H 8.156 8.156 7.914 0.242 RESID 26 (Q): N 118.294 118.294 118.833 -0.539 RESID 26 (Q): HA 3.966 3.966 4.103 -0.137 RESID 26 (Q): C 179.358 179.358 178.506 0.852 RESID 26 (Q): CA 59.322 59.322 57.989 1.333 RESID 26 (Q): CB 28.057 28.057 28.373 -0.316 RESID 26 (Q): H 7.423 7.423 7.500 -0.077 RESID 27 (L): N 119.419 119.419 120.182 -0.763 RESID 27 (L): HA 3.928 3.928 3.717 0.211 RESID 27 (L): C 178.777 178.777 178.921 -0.144 RESID 27 (L): CA 58.024 58.024 58.203 -0.179 RESID 27 (L): CB 41.890 41.890 41.547 0.343 RESID 27 (L): H 8.127 8.127 8.065 0.062 RESID 28 (H): N 118.332 118.332 117.192 1.140 RESID 28 (H): HA 3.742 3.742 3.873 -0.131 RESID 28 (H): C 177.121 177.121 177.685 -0.564 RESID 28 (H): CA 57.798 57.798 59.538 -1.740 RESID 28 (H): CB 29.441 29.441 29.324 0.117 RESID 28 (H): H 8.727 8.727 8.117 0.610 RESID 29 (E): N 116.699 116.699 119.369 -2.670 RESID 29 (E): HA 3.978 3.978 4.077 -0.099 RESID 29 (E): C 178.951 178.951 178.952 -0.001 RESID 29 (E): CA 59.276 59.276 58.870 0.406 RESID 29 (E): CB 29.684 29.684 29.192 0.492 RESID 29 (E): H 7.518 7.518 7.619 -0.101 RESID 30 (M): N 118.090 118.090 117.219 0.871 RESID 30 (M): HA 4.055 4.055 4.334 -0.279 RESID 30 (M): C 177.992 177.992 178.744 -0.752 RESID 30 (M): CA 60.040 60.040 57.192 2.848 RESID 30 (M): CB 34.522 34.522 31.889 2.633 RESID 30 (M): H 7.766 7.766 7.814 -0.048 RESID 31 (I): N 118.458 118.458 117.942 0.516 RESID 31 (I): HA 3.252 3.252 3.511 -0.259 RESID 31 (I): C 178.007 178.007 178.122 -0.115 RESID 31 (I): CA 64.891 64.891 64.603 0.288 RESID 31 (I): CB 38.182 38.182 37.885 0.297 RESID 31 (I): H 8.337 8.337 7.695 0.642 RESID 32 (V): N 117.878 117.878 120.460 -2.582 RESID 32 (V): HA 4.003 4.003 4.181 -0.178 RESID 32 (V): C 180.884 180.884 179.135 1.749 RESID 32 (V): CA 65.376 65.376 65.629 -0.253 RESID 32 (V): CB 31.997 31.997 31.409 0.588 RESID 32 (V): H 7.888 7.888 7.867 0.021 RESID 33 (L): N 123.609 123.609 116.915 6.694 RESID 33 (L): HA 4.073 4.073 4.080 -0.007 RESID 33 (L): C 177.498 177.498 177.223 0.275 RESID 33 (L): CA 57.662 57.662 56.713 0.949 RESID 33 (L): CB 42.290 42.290 40.668 1.622 RESID 33 (L): H 8.281 8.281 8.235 0.046 RESID 34 (H): N 113.272 113.272 115.401 -2.129 RESID 34 (H): HA 4.715 4.715 4.731 -0.016 RESID 34 (H): C 175.464 175.464 175.797 -0.333 RESID 34 (H): CA 56.396 56.396 55.553 0.842 RESID 34 (H): CB 29.768 29.768 29.804 -0.036 RESID 34 (H): H 7.319 7.319 7.472 -0.153 RESID 35 (G): N 104.307 104.307 107.442 -3.135 RESID 35 (G): C 174.985 174.985 174.484 0.501 RESID 35 (G): CA 47.314 47.314 45.543 1.771 RESID 35 (G): H 7.392 7.392 8.269 -0.877 RESID 36 (G): N 108.630 108.630 107.953 0.677 RESID 36 (G): C 171.701 171.701 172.652 -0.951 RESID 36 (G): CA 44.392 44.392 43.594 0.798 RESID 36 (G): H 8.763 8.763 8.170 0.593 RESID 37 (K): N 115.119 115.119 119.667 -4.548 RESID 37 (K): HA 4.614 4.614 4.885 -0.271 RESID 37 (K): C 174.302 174.302 175.106 -0.804 RESID 37 (K): CA 54.319 54.319 54.576 -0.257 RESID 37 (K): CB 37.250 37.250 36.316 0.934 RESID 37 (K): H 7.406 7.406 8.023 -0.617 RESID 38 (F): N 117.196 117.196 118.917 -1.721 RESID 38 (F): HA 5.888 5.888 5.489 0.399 RESID 38 (F): C 173.604 173.604 173.832 -0.228 RESID 38 (F): CA 54.852 54.852 55.215 -0.363 RESID 38 (F): CB 43.379 43.379 41.852 1.527 RESID 38 (F): H 7.844 7.844 8.078 -0.234 RESID 39 (L): N 119.576 119.576 121.296 -1.720 RESID 39 (L): HA 4.604 4.604 4.645 -0.041 RESID 39 (L): CA 52.661 52.661 53.592 -0.931 RESID 39 (L): CB 45.901 45.901 46.405 -0.504 RESID 39 (L): H 8.223 8.223 8.598 -0.375 RESID 40 (H): HA 4.639 4.639 4.660 -0.021 RESID 40 (H): C 174.694 174.694 174.560 0.134 RESID 40 (H): CA 58.670 58.670 56.941 1.729 RESID 40 (H): CB 31.890 31.890 30.894 0.996 RESID 41 (Y): N 115.005 115.005 117.950 -2.945 RESID 41 (Y): HA 4.660 4.660 4.123 0.537 RESID 41 (Y): C 173.023 173.023 173.542 -0.519 RESID 41 (Y): CA 55.898 55.898 57.575 -1.677 RESID 41 (Y): CB 40.313 40.313 40.916 -0.603 RESID 41 (Y): H 7.363 7.363 7.857 -0.494 RESID 42 (L): N 121.687 121.687 125.657 -3.970 RESID 42 (L): HA 3.888 3.888 4.400 -0.512 RESID 42 (L): CA 54.041 54.041 54.157 -0.116 RESID 42 (L): CB 41.096 41.096 41.384 -0.288 RESID 42 (L): H 8.252 8.252 7.655 0.597 RESID 46 (K): HA 4.234 4.234 4.653 -0.419 RESID 46 (K): CA 56.885 56.885 56.032 0.853 RESID 46 (K): CB 32.542 32.542 30.358 2.184 RESID 47 (T): HA 4.168 4.168 4.390 -0.222 RESID 47 (T): C 174.186 174.186 173.618 0.568 RESID 47 (T): CA 62.706 62.706 62.800 -0.094 RESID 47 (T): CB 69.762 69.762 69.519 0.243 RESID 48 (V): N 123.218 123.218 119.371 3.847 RESID 48 (V): HA 3.843 3.843 4.425 -0.582 RESID 48 (V): C 174.985 174.985 174.623 0.362 RESID 48 (V): CA 62.146 62.146 59.614 2.532 RESID 48 (V): CB 33.167 33.167 33.876 -0.709 RESID 48 (V): H 7.771 7.771 7.186 0.585 RESID 49 (T): N 116.982 116.982 116.710 0.272 RESID 49 (T): HA 4.319 4.319 4.607 -0.288 RESID 49 (T): C 176.118 176.118 173.945 2.173 RESID 49 (T): CA 62.831 62.831 61.569 1.262 RESID 49 (T): CB 69.114 69.114 70.464 -1.350 RESID 49 (T): H 9.798 9.798 8.395 1.403 RESID 50 (H): N 121.799 121.799 119.720 2.079 RESID 50 (H): HA 4.916 4.916 5.248 -0.332 RESID 50 (H): C 172.849 172.849 173.420 -0.571 RESID 50 (H): CA 56.654 56.654 54.871 1.783 RESID 50 (H): CB 34.649 34.649 32.906 1.743 RESID 50 (H): H 7.596 7.596 7.850 -0.254 RESID 51 (I): N 123.013 123.013 123.563 -0.550 RESID 51 (I): HA 4.980 4.980 4.921 0.059 RESID 51 (I): C 174.505 174.505 174.721 -0.216 RESID 51 (I): CA 58.967 58.967 59.911 -0.944 RESID 51 (I): CB 39.153 39.153 41.218 -2.065 RESID 51 (I): H 8.996 8.996 8.158 0.838 RESID 52 (V): N 127.413 127.413 125.424 1.989 RESID 52 (V): HA 5.302 5.302 4.843 0.459 RESID 52 (V): C 174.084 174.084 174.524 -0.440 RESID 52 (V): CA 59.207 59.207 60.740 -1.533 RESID 52 (V): CB 33.259 33.259 33.237 0.022 RESID 52 (V): H 8.821 8.821 8.444 0.377 RESID 53 (A): N 127.601 127.601 128.528 -0.927 RESID 53 (A): HA 4.622 4.622 5.243 -0.621 RESID 53 (A): C 174.680 174.680 175.845 -1.165 RESID 53 (A): CA 50.910 50.910 50.998 -0.088 RESID 53 (A): CB 23.160 23.160 22.617 0.543 RESID 53 (A): H 8.967 8.967 8.499 0.468 RESID 54 (S): N 113.005 113.005 115.770 -2.765 RESID 54 (S): HA 4.657 4.657 4.514 0.143 RESID 54 (S): C 174.229 174.229 174.446 -0.217 RESID 54 (S): CA 59.671 59.671 58.518 1.153 RESID 54 (S): CB 64.852 64.852 63.754 1.098 RESID 54 (S): H 9.303 9.303 8.724 0.579 RESID 55 (N): N 117.475 117.475 121.190 -3.715 RESID 55 (N): HA 4.601 4.601 4.869 -0.268 RESID 55 (N): C 173.052 173.052 173.347 -0.295 RESID 55 (N): CA 53.125 53.125 52.883 0.242 RESID 55 (N): CB 40.610 40.610 39.547 1.063 RESID 55 (N): H 7.917 7.917 8.392 -0.475 RESID 56 (L): N 122.146 122.146 126.686 -4.540 RESID 56 (L): HA 4.800 4.800 5.002 -0.202 RESID 56 (L): CA 51.905 51.905 51.661 0.244 RESID 56 (L): CB 44.592 44.592 45.057 -0.465 RESID 56 (L): H 8.792 8.792 8.523 0.269 RESID 57 (P): HA 4.565 4.565 4.587 -0.022 RESID 57 (P): CA 62.190 62.190 63.031 -0.841 RESID 57 (P): CB 32.499 32.499 32.396 0.103 RESID 58 (L): HA 3.920 3.920 3.946 -0.026 RESID 58 (L): C 178.806 178.806 178.548 0.258 RESID 58 (L): CA 59.172 59.172 58.372 0.800 RESID 58 (L): CB 41.589 41.589 41.670 -0.081 RESID 59 (K): N 115.039 115.039 118.757 -3.718 RESID 59 (K): HA 3.972 3.972 4.027 -0.055 RESID 59 (K): C 179.053 179.053 179.087 -0.034 RESID 59 (K): CA 59.524 59.524 58.970 0.554 RESID 59 (K): CB 32.411 32.411 31.392 1.018 RESID 59 (K): H 8.763 8.763 8.569 0.194 RESID 60 (K): N 116.433 116.433 119.211 -2.778 RESID 60 (K): HA 3.960 3.960 3.925 0.035 RESID 60 (K): C 176.874 176.874 179.350 -2.476 RESID 60 (K): CA 55.721 55.721 57.843 -2.122 RESID 60 (K): CB 31.933 31.933 32.118 -0.185 RESID 60 (K): H 7.158 7.158 7.619 -0.461 RESID 61 (R): N 120.369 120.369 119.031 1.338 RESID 61 (R): HA 3.824 3.824 4.247 -0.423 RESID 61 (R): C 179.213 179.213 178.445 0.768 RESID 61 (R): CA 59.814 59.814 59.159 0.655 RESID 61 (R): CB 29.870 29.870 30.221 -0.351 RESID 61 (R): H 7.902 7.902 7.882 0.020 RESID 62 (I): N 117.956 117.956 117.436 0.520 RESID 62 (I): HA 3.808 3.808 3.950 -0.142 RESID 62 (I): C 178.966 178.966 178.155 0.811 RESID 62 (I): CA 64.162 64.162 63.869 0.293 RESID 62 (I): CB 38.019 38.019 38.322 -0.303 RESID 62 (I): H 7.727 7.727 7.806 -0.079 RESID 63 (E): N 121.877 121.877 122.449 -0.572 RESID 63 (E): HA 3.950 3.950 4.000 -0.050 RESID 63 (E): C 178.792 178.792 178.343 0.449 RESID 63 (E): CA 59.302 59.302 58.967 0.335 RESID 63 (E): CB 29.822 29.822 29.273 0.549 RESID 63 (E): H 7.713 7.713 7.923 -0.210 RESID 64 (F): N 115.684 115.684 116.568 -0.884 RESID 64 (F): HA 5.078 5.078 4.989 0.089 RESID 64 (F): C 175.886 175.886 176.271 -0.385 RESID 64 (F): CA 53.859 53.859 55.651 -1.792 RESID 64 (F): CB 37.431 37.431 38.019 -0.588 RESID 64 (F): H 8.077 8.077 8.069 0.008 RESID 65 (A): N 122.616 122.616 123.409 -0.793 RESID 65 (A): HA 4.164 4.164 4.307 -0.143 RESID 65 (A): C 178.356 178.356 177.913 0.443 RESID 65 (A): CA 55.421 55.421 53.895 1.526 RESID 65 (A): CB 19.243 19.243 18.601 0.642 RESID 65 (A): H 7.290 7.290 7.165 0.125 RESID 66 (N): N 112.567 112.567 114.485 -1.918 RESID 66 (N): HA 4.605 4.605 4.455 0.150 RESID 66 (N): C 174.374 174.374 175.051 -0.677 RESID 66 (N): CA 53.354 53.354 54.855 -1.500 RESID 66 (N): CB 37.919 37.919 38.745 -0.826 RESID 66 (N): H 8.602 8.602 8.178 0.424 RESID 67 (Y): N 118.682 118.682 118.179 0.503 RESID 67 (Y): HA 4.528 4.528 4.409 0.119 RESID 67 (Y): C 175.072 175.072 175.480 -0.408 RESID 67 (Y): CA 56.641 56.641 56.966 -0.325 RESID 67 (Y): CB 40.822 40.822 40.429 0.392 RESID 67 (Y): H 7.873 7.873 7.403 0.470 RESID 68 (K): N 121.419 121.419 121.812 -0.393 RESID 68 (K): HA 3.800 3.800 4.235 -0.435 RESID 68 (K): C 174.491 174.491 175.255 -0.764 RESID 68 (K): CA 56.246 56.246 54.696 1.550 RESID 68 (K): CB 32.664 32.664 30.255 2.409 RESID 68 (K): H 7.771 7.771 8.319 -0.548 RESID 69 (V): N 126.113 126.113 124.649 1.464 RESID 69 (V): HA 5.182 5.182 4.780 0.402 RESID 69 (V): C 176.365 176.365 176.665 -0.300 RESID 69 (V): CA 60.879 60.879 62.484 -1.605 RESID 69 (V): CB 32.355 32.355 31.855 0.500 RESID 69 (V): H 8.384 8.384 8.110 0.274 RESID 70 (V): N 120.358 120.358 122.235 -1.877 RESID 70 (V): HA 5.377 5.377 5.043 0.334 RESID 70 (V): C 174.040 174.040 174.816 -0.776 RESID 70 (V): CA 57.849 57.849 59.526 -1.677 RESID 70 (V): CB 36.753 36.753 35.560 1.193 RESID 70 (V): H 9.390 9.390 9.076 0.314 RESID 71 (S): N 114.634 114.634 115.811 -1.177 RESID 71 (S): HA 5.630 5.630 5.625 0.005 RESID 71 (S): CA 60.584 60.584 55.394 5.190 RESID 71 (S): CB 60.367 60.367 62.870 -2.503 RESID 71 (S): H 8.354 8.354 8.143 0.211 RESID 72 (P): HA 4.136 4.136 4.268 -0.132 RESID 72 (P): C 177.193 177.193 177.626 -0.433 RESID 72 (P): CA 65.062 65.062 65.597 -0.535 RESID 72 (P): CB 32.339 32.339 31.809 0.530 RESID 73 (D): N 115.868 115.868 117.032 -1.164 RESID 73 (D): HA 4.202 4.202 4.341 -0.139 RESID 73 (D): C 175.450 175.450 177.762 -2.312 RESID 73 (D): CA 56.426 56.426 57.793 -1.367 RESID 73 (D): CB 39.355 39.355 40.019 -0.664 RESID 73 (D): H 8.427 8.427 8.511 -0.084 RESID 74 (W): N 121.252 121.252 122.004 -0.752 RESID 74 (W): HA 2.618 2.618 3.392 -0.774 RESID 74 (W): C 178.472 178.472 177.045 1.427 RESID 74 (W): CA 61.015 61.015 61.617 -0.602 RESID 74 (W): CB 28.730 28.730 29.342 -0.612 RESID 74 (W): H 7.833 7.833 7.497 0.336 RESID 75 (I): N 116.185 116.185 118.527 -2.342 RESID 75 (I): HA 3.244 3.244 3.403 -0.159 RESID 75 (I): C 176.728 176.728 177.832 -1.104 RESID 75 (I): CA 62.895 62.895 64.660 -1.765 RESID 75 (I): CB 37.221 37.221 37.326 -0.105 RESID 75 (I): H 6.969 6.969 7.358 -0.389 RESID 76 (V): N 117.042 117.042 119.946 -2.904 RESID 76 (V): HA 3.196 3.196 3.402 -0.206 RESID 76 (V): C 178.675 178.675 177.944 0.731 RESID 76 (V): CA 66.945 66.945 67.080 -0.135 RESID 76 (V): CB 32.645 32.645 31.334 1.311 RESID 76 (V): H 7.056 7.056 7.816 -0.759 RESID 77 (D): N 120.009 120.009 119.371 0.638 RESID 77 (D): HA 4.304 4.304 4.385 -0.081 RESID 77 (D): C 178.515 178.515 178.476 0.039 RESID 77 (D): CA 56.998 56.998 57.676 -0.678 RESID 77 (D): CB 38.850 38.850 40.399 -1.549 RESID 77 (D): H 9.171 9.171 7.886 1.285 RESID 78 (S): N 117.973 117.973 116.534 1.439 RESID 78 (S): HA 4.391 4.391 4.176 0.215 RESID 78 (S): C 175.290 175.290 176.073 -0.783 RESID 78 (S): CA 62.948 62.948 61.506 1.442 RESID 78 (S): CB 63.080 63.080 62.940 0.140 RESID 78 (S): H 7.056 7.056 7.406 -0.350 RESID 79 (V): N 119.889 119.889 121.023 -1.134 RESID 79 (V): HA 2.908 2.908 3.201 -0.293 RESID 79 (V): C 179.169 179.169 177.369 1.800 RESID 79 (V): CA 66.864 66.864 66.249 0.615 RESID 79 (V): CB 30.830 30.830 31.459 -0.629 RESID 79 (V): H 7.596 7.596 7.582 0.014 RESID 80 (K): N 121.062 121.062 118.082 2.980 RESID 80 (K): HA 3.890 3.890 4.060 -0.170 RESID 80 (K): C 178.806 178.806 178.217 0.589 RESID 80 (K): CA 59.779 59.779 58.524 1.255 RESID 80 (K): CB 32.331 32.331 32.477 -0.146 RESID 80 (K): H 7.946 7.946 7.573 0.373 RESID 81 (E): N 115.870 115.870 116.366 -0.496 RESID 81 (E): HA 4.128 4.128 4.369 -0.241 RESID 81 (E): C 174.912 174.912 176.110 -1.198 RESID 81 (E): CA 56.470 56.470 55.677 0.793 RESID 81 (E): CB 29.613 29.613 29.752 -0.139 RESID 81 (E): H 8.063 8.063 7.788 0.275 RESID 82 (A): N 122.380 122.380 120.763 1.617 RESID 82 (A): HA 3.708 3.708 3.979 -0.271 RESID 82 (A): C 175.711 175.711 176.187 -0.476 RESID 82 (A): CA 52.461 52.461 53.246 -0.785 RESID 82 (A): CB 16.581 16.581 17.233 -0.652 RESID 82 (A): H 7.931 7.931 7.586 0.345 RESID 83 (R): N 115.619 115.619 114.546 1.073 RESID 83 (R): HA 4.190 4.190 4.568 -0.378 RESID 83 (R): C 172.050 172.050 173.344 -1.294 RESID 83 (R): CA 55.162 55.162 53.803 1.359 RESID 83 (R): CB 32.355 32.355 32.602 -0.247 RESID 83 (R): H 8.165 8.165 7.455 0.710 RESID 84 (L): N 120.648 120.648 123.412 -2.764 RESID 84 (L): HA 3.716 3.716 3.993 -0.277 RESID 84 (L): C 176.917 176.917 176.031 0.886 RESID 84 (L): CA 54.985 54.985 54.608 0.377 RESID 84 (L): CB 41.311 41.311 41.678 -0.367 RESID 84 (L): H 8.325 8.325 8.364 -0.039 RESID 85 (L): N 132.955 132.955 129.253 3.702 RESID 85 (L): HA 4.597 4.597 4.814 -0.217 RESID 85 (L): CA 53.648 53.648 52.230 1.418 RESID 85 (L): CB 40.363 40.363 42.116 -1.753 RESID 85 (L): H 7.946 7.946 8.252 -0.306 RESID 86 (P): HA 4.585 4.585 4.613 -0.028 RESID 86 (P): C 178.835 178.835 178.186 0.649 RESID 86 (P): CA 63.775 63.775 63.463 0.312 RESID 86 (P): CB 31.549 31.549 31.936 -0.387 RESID 87 (W): N 128.323 128.323 126.083 2.240 RESID 87 (W): HA 3.635 3.635 4.116 -0.481 RESID 87 (W): C 177.963 177.963 176.980 0.983 RESID 87 (W): CA 59.553 59.553 59.930 -0.377 RESID 87 (W): CB 26.961 26.961 28.002 -1.041 RESID 87 (W): H 8.369 8.369 8.658 -0.289 RESID 88 (Q): N 120.928 120.928 118.652 2.276 RESID 88 (Q): HA 2.905 2.905 3.287 -0.382 RESID 88 (Q): C 178.196 178.196 177.943 0.253 RESID 88 (Q): CA 59.922 59.922 57.831 2.091 RESID 88 (Q): CB 26.460 26.460 27.086 -0.626 RESID 88 (Q): H 8.354 8.354 7.869 0.485 RESID 89 (N): N 116.452 116.452 118.139 -1.687 RESID 89 (N): HA 4.299 4.299 4.417 -0.118 RESID 89 (N): C 174.752 174.752 175.719 -0.967 RESID 89 (N): CA 54.131 54.131 54.550 -0.418 RESID 89 (N): CB 37.361 37.361 38.382 -1.021 RESID 89 (N): H 7.304 7.304 7.642 -0.338 RESID 90 (Y): N 118.336 118.336 115.143 3.193 RESID 90 (Y): HA 4.614 4.614 4.693 -0.079 RESID 90 (Y): C 174.534 174.534 174.679 -0.145 RESID 90 (Y): CA 57.534 57.534 56.445 1.089 RESID 90 (Y): CB 40.153 40.153 38.852 1.301 RESID 90 (Y): H 8.048 8.048 7.554 0.494 RESID 91 (S): N 114.053 114.053 116.890 -2.837 RESID 91 (S): HA 5.015 5.015 4.779 0.236 RESID 91 (S): C 176.205 176.205 175.134 1.071 RESID 91 (S): CA 58.037 58.037 59.197 -1.160 RESID 91 (S): CB 64.342 64.342 63.303 1.040 RESID 91 (S): H 7.012 7.012 7.371 -0.359 RESID 92 (L): N 126.106 126.106 128.840 -2.734 RESID 92 (L): HA 4.605 4.605 4.792 -0.187 RESID 92 (L): C 177.687 177.687 177.534 0.153 RESID 92 (L): CA 55.405 55.405 53.952 1.453 RESID 92 (L): CB 42.887 42.887 41.953 0.934 RESID 92 (L): H 8.777 8.777 8.599 0.178 RESID 93 (T): N 112.458 112.458 112.173 0.285 RESID 93 (T): HA 4.489 4.489 4.193 0.296 RESID 93 (T): C 173.851 173.851 174.968 -1.117 RESID 93 (T): CA 61.318 61.318 64.226 -2.908 RESID 93 (T): CB 69.853 69.853 69.736 0.117 RESID 93 (T): H 8.252 8.252 7.647 0.605 N HA C CA CB H RESID 7 (K): ----- -0.100 0.329 -1.045 -0.126 ----- RESID 8 (I): -2.013 0.051 0.561 1.315 1.206 -0.227 RESID 9 (F): -0.256 0.094 -1.742 0.366 -0.386 0.752 RESID 10 (K): -3.196 -0.136 -0.099 -0.490 0.150 -0.273 RESID 11 (N): 3.086 -0.208 0.603 2.652 -0.576 0.382 RESID 12 (C): -2.570 0.345 1.616 1.518 -0.166 0.659 RESID 13 (V): 0.070 -0.119 0.087 0.400 0.545 0.994 RESID 14 (I): 2.026 0.038 -1.080 0.591 1.194 0.409 RESID 15 (Y): -3.625 -0.226 -0.725 0.259 0.983 -0.923 RESID 16 (I): 2.766 0.328 0.406 -0.056 -3.188 0.513 RESID 17 (N): 2.516 -0.048 0.003 0.428 1.108 0.627 RESID 18 (G): 1.092 ----- -0.984 0.421 ----- 0.239 RESID 19 (Y): -0.661 -0.022 0.755 0.565 0.604 -0.169 RESID 20 (T): 2.479 -0.346 -1.580 -0.514 1.869 -0.895 RESID 21 (K): -3.948 -0.673 ----- 1.683 2.636 -0.713 RESID 22 (P): ----- 0.116 -1.856 0.599 2.270 ----- RESID 23 (G): -1.421 ----- -3.105 0.547 ----- -0.109 RESID 24 (R): -3.167 -0.314 -1.572 1.150 0.827 -0.771 RESID 25 (L): 0.751 -0.652 0.631 1.043 0.078 0.242 RESID 26 (Q): -0.539 -0.137 0.852 1.333 -0.316 -0.077 RESID 27 (L): -0.763 0.211 -0.144 -0.179 0.343 0.062 RESID 28 (H): 1.140 -0.131 -0.564 -1.740 0.117 0.610 RESID 29 (E): -2.670 -0.099 -0.001 0.406 0.492 -0.101 RESID 30 (M): 0.871 -0.279 -0.752 2.848 2.633 -0.048 RESID 31 (I): 0.516 -0.259 -0.115 0.288 0.297 0.642 RESID 32 (V): -2.582 -0.178 1.749 -0.253 0.588 0.021 RESID 33 (L): 6.694 -0.007 0.275 0.949 1.622 0.046 RESID 34 (H): -2.129 -0.016 -0.333 0.842 -0.036 -0.153 RESID 35 (G): -3.135 ----- 0.501 1.771 ----- -0.877 RESID 36 (G): 0.677 ----- -0.951 0.798 ----- 0.593 RESID 37 (K): -4.548 -0.271 -0.804 -0.257 0.934 -0.617 RESID 38 (F): -1.721 0.399 -0.228 -0.363 1.527 -0.234 RESID 39 (L): -1.720 -0.041 ----- -0.931 -0.504 -0.375 RESID 40 (H): ----- -0.021 0.134 1.729 0.996 ----- RESID 41 (Y): -2.945 0.537 -0.519 -1.677 -0.603 -0.494 RESID 42 (L): -3.970 -0.512 ----- -0.116 -0.288 0.597 RESID 46 (K): ----- -0.419 ----- 0.853 2.184 ----- RESID 47 (T): ----- -0.222 0.568 -0.094 0.243 ----- RESID 48 (V): 3.847 -0.582 0.362 2.532 -0.709 0.585 RESID 49 (T): 0.272 -0.288 2.173 1.262 -1.350 1.403 RESID 50 (H): 2.079 -0.332 -0.571 1.783 1.743 -0.254 RESID 51 (I): -0.550 0.059 -0.216 -0.944 -2.065 0.838 RESID 52 (V): 1.989 0.459 -0.440 -1.533 0.022 0.377 RESID 53 (A): -0.927 -0.621 -1.165 -0.088 0.543 0.468 RESID 54 (S): -2.765 0.143 -0.217 1.153 1.098 0.579 RESID 55 (N): -3.715 -0.268 -0.295 0.242 1.063 -0.475 RESID 56 (L): -4.540 -0.202 ----- 0.244 -0.465 0.269 RESID 57 (P): ----- -0.022 ----- -0.841 0.103 ----- RESID 58 (L): ----- -0.026 0.258 0.800 -0.081 ----- RESID 59 (K): -3.718 -0.055 -0.034 0.554 1.018 0.194 RESID 60 (K): -2.778 0.035 -2.476 -2.122 -0.185 -0.461 RESID 61 (R): 1.338 -0.423 0.768 0.655 -0.351 0.020 RESID 62 (I): 0.520 -0.142 0.811 0.293 -0.303 -0.079 RESID 63 (E): -0.572 -0.050 0.449 0.335 0.549 -0.210 RESID 64 (F): -0.884 0.089 -0.385 -1.792 -0.588 0.008 RESID 65 (A): -0.793 -0.143 0.443 1.526 0.642 0.125 RESID 66 (N): -1.918 0.150 -0.677 -1.500 -0.826 0.424 RESID 67 (Y): 0.503 0.119 -0.408 -0.325 0.392 0.470 RESID 68 (K): -0.393 -0.435 -0.764 1.550 2.409 -0.548 RESID 69 (V): 1.464 0.402 -0.300 -1.605 0.500 0.274 RESID 70 (V): -1.877 0.334 -0.776 -1.677 1.193 0.314 RESID 71 (S): -1.177 0.005 ----- 5.190 -2.503 0.211 RESID 72 (P): ----- -0.132 -0.433 -0.535 0.530 ----- RESID 73 (D): -1.164 -0.139 -2.312 -1.367 -0.664 -0.084 RESID 74 (W): -0.752 -0.774 1.427 -0.602 -0.612 0.336 RESID 75 (I): -2.342 -0.159 -1.104 -1.765 -0.105 -0.389 RESID 76 (V): -2.904 -0.206 0.731 -0.135 1.311 -0.759 RESID 77 (D): 0.638 -0.081 0.039 -0.678 -1.549 1.285 RESID 78 (S): 1.439 0.215 -0.783 1.442 0.140 -0.350 RESID 79 (V): -1.134 -0.293 1.800 0.615 -0.629 0.014 RESID 80 (K): 2.980 -0.170 0.589 1.255 -0.146 0.373 RESID 81 (E): -0.496 -0.241 -1.198 0.793 -0.139 0.275 RESID 82 (A): 1.617 -0.271 -0.476 -0.785 -0.652 0.345 RESID 83 (R): 1.073 -0.378 -1.294 1.359 -0.247 0.710 RESID 84 (L): -2.764 -0.277 0.886 0.377 -0.367 -0.039 RESID 85 (L): 3.702 -0.217 ----- 1.418 -1.753 -0.306 RESID 86 (P): ----- -0.028 0.649 0.312 -0.387 ----- RESID 87 (W): 2.240 -0.481 0.983 -0.377 -1.041 -0.289 RESID 88 (Q): 2.276 -0.382 0.253 2.091 -0.626 0.485 RESID 89 (N): -1.687 -0.118 -0.967 -0.418 -1.021 -0.338 RESID 90 (Y): 3.193 -0.079 -0.145 1.089 1.301 0.494 RESID 91 (S): -2.837 0.236 1.071 -1.160 1.040 -0.359 RESID 92 (L): -2.734 -0.187 0.153 1.453 0.934 0.178 RESID 93 (T): 0.285 0.296 -1.117 -2.908 0.117 0.605 DATA CS_STAT_INFO N RMS: 2.369 ppm Count: 75 Average Difference: 0.491 +/- 2.333 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 89 Average Difference: 0.112 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 76 Average Difference: 0.168 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 85 Average Difference: -0.307 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 81 Average Difference: -0.228 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 75 Average Difference: -0.094 +/- 0.500 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.715 -0.933 RESID 4 (Q): CA 56.878 56.878 55.344 1.534 RESID 4 (Q): CB 29.441 29.441 29.745 -0.304 RESID 7 (K): HA 4.554 4.554 4.598 -0.044 RESID 7 (K): C 178.298 178.298 177.549 0.749 RESID 7 (K): CA 54.750 54.750 56.346 -1.596 RESID 7 (K): CB 32.593 32.593 32.113 0.480 RESID 8 (I): N 119.676 119.676 121.693 -2.017 RESID 8 (I): HA 3.584 3.584 3.730 -0.146 RESID 8 (I): C 177.164 177.164 176.519 0.645 RESID 8 (I): CA 65.912 65.912 64.224 1.688 RESID 8 (I): CB 38.974 38.974 37.871 1.103 RESID 8 (I): H 7.633 7.633 7.650 -0.017 RESID 9 (F): N 113.639 113.639 113.346 0.293 RESID 9 (F): HA 4.912 4.912 4.789 0.123 RESID 9 (F): C 174.520 174.520 176.273 -1.753 RESID 9 (F): CA 57.039 57.039 56.652 0.387 RESID 9 (F): CB 37.714 37.714 38.664 -0.950 RESID 9 (F): H 8.403 8.403 7.534 0.869 RESID 10 (K): N 120.104 120.104 122.447 -2.343 RESID 10 (K): HA 4.143 4.143 4.176 -0.033 RESID 10 (K): C 177.600 177.600 177.294 0.306 RESID 10 (K): CA 58.508 58.508 58.966 -0.458 RESID 10 (K): CB 32.440 32.440 32.304 0.136 RESID 10 (K): H 7.328 7.328 7.406 -0.078 RESID 11 (N): N 116.960 116.960 114.902 2.058 RESID 11 (N): HA 4.545 4.545 4.766 -0.221 RESID 11 (N): C 175.566 175.566 174.365 1.201 RESID 11 (N): CA 55.479 55.479 52.648 2.831 RESID 11 (N): CB 37.528 37.528 38.267 -0.739 RESID 11 (N): H 8.984 8.984 8.470 0.514 RESID 12 (C): N 118.344 118.344 120.203 -1.859 RESID 12 (C): HA 5.126 5.126 4.754 0.372 RESID 12 (C): C 175.014 175.014 172.985 2.029 RESID 12 (C): CA 59.549 59.549 57.857 1.692 RESID 12 (C): CB 29.319 29.319 29.465 -0.146 RESID 12 (C): H 8.460 8.460 7.819 0.641 RESID 13 (V): N 128.765 128.765 128.047 0.718 RESID 13 (V): HA 4.389 4.389 4.286 0.103 RESID 13 (V): C 174.912 174.912 174.379 0.533 RESID 13 (V): CA 62.294 62.294 61.693 0.601 RESID 13 (V): CB 33.468 33.468 32.975 0.493 RESID 13 (V): H 9.878 9.878 8.742 1.136 RESID 14 (I): N 128.270 128.270 126.444 1.826 RESID 14 (I): HA 5.200 5.200 5.198 0.002 RESID 14 (I): C 174.098 174.098 174.881 -0.783 RESID 14 (I): CA 60.304 60.304 59.606 0.698 RESID 14 (I): CB 41.544 41.544 40.745 0.799 RESID 14 (I): H 8.841 8.841 8.357 0.484 RESID 15 (Y): N 125.475 125.475 128.002 -2.527 RESID 15 (Y): HA 5.109 5.109 5.449 -0.340 RESID 15 (Y): C 173.023 173.023 173.877 -0.854 RESID 15 (Y): CA 55.886 55.886 55.563 0.323 RESID 15 (Y): CB 42.813 42.813 42.239 0.574 RESID 15 (Y): H 8.023 8.023 9.063 -1.040 RESID 16 (I): N 128.262 128.262 123.883 4.379 RESID 16 (I): HA 4.367 4.367 4.158 0.209 RESID 16 (I): C 173.895 173.895 173.205 0.690 RESID 16 (I): CA 59.688 59.688 59.792 -0.104 RESID 16 (I): CB 36.912 36.912 40.345 -3.433 RESID 16 (I): H 8.708 8.708 8.012 0.696 RESID 17 (N): N 126.842 126.842 122.369 4.473 RESID 17 (N): HA 4.661 4.661 4.754 -0.093 RESID 17 (N): C 174.171 174.171 174.193 -0.022 RESID 17 (N): CA 52.887 52.887 51.686 1.201 RESID 17 (N): CB 42.944 42.944 41.522 1.422 RESID 17 (N): H 8.974 8.974 8.438 0.536 RESID 18 (G): N 113.508 113.508 111.937 1.571 RESID 18 (G): C 172.529 172.529 173.487 -0.958 RESID 18 (G): CA 45.185 45.185 44.827 0.358 RESID 18 (G): H 8.727 8.727 8.179 0.548 RESID 19 (Y): N 121.021 121.021 121.502 -0.481 RESID 19 (Y): HA 4.450 4.450 4.629 -0.179 RESID 19 (Y): C 176.147 176.147 175.081 1.066 RESID 19 (Y): CA 58.982 58.982 57.743 1.239 RESID 19 (Y): CB 38.701 38.701 38.721 -0.020 RESID 19 (Y): H 8.651 8.651 8.264 0.387 RESID 20 (T): N 117.677 117.677 115.991 1.686 RESID 20 (T): HA 4.279 4.279 4.577 -0.298 RESID 20 (T): C 171.803 171.803 173.786 -1.983 RESID 20 (T): CA 59.986 59.986 60.148 -0.161 RESID 20 (T): CB 73.362 73.362 70.989 2.373 RESID 20 (T): H 7.242 7.242 8.240 -0.998 RESID 21 (K): N 120.592 120.592 124.197 -3.605 RESID 21 (K): HA 4.047 4.047 4.703 -0.656 RESID 21 (K): CA 54.030 54.030 52.823 1.207 RESID 21 (K): CB 34.826 34.826 32.007 2.819 RESID 21 (K): H 7.718 7.718 8.472 -0.754 RESID 22 (P): HA 4.590 4.590 4.476 0.114 RESID 22 (P): C 175.043 175.043 176.866 -1.823 RESID 22 (P): CA 62.948 62.948 62.298 0.650 RESID 22 (P): CB 34.540 34.540 32.647 1.893 RESID 23 (G): N 105.352 105.352 106.346 -0.994 RESID 23 (G): C 172.762 172.762 175.900 -3.138 RESID 23 (G): CA 44.880 44.880 44.588 0.292 RESID 23 (G): H 8.356 8.356 8.546 -0.190 RESID 24 (R): N 119.274 119.274 123.130 -3.856 RESID 24 (R): HA 3.275 3.275 3.672 -0.397 RESID 24 (R): C 176.263 176.263 178.090 -1.827 RESID 24 (R): CA 59.920 59.920 58.778 1.142 RESID 24 (R): CB 30.331 30.331 29.508 0.824 RESID 24 (R): H 7.813 7.813 8.682 -0.869 RESID 25 (L): N 116.403 116.403 115.939 0.464 RESID 25 (L): HA 3.690 3.690 4.088 -0.398 RESID 25 (L): C 179.562 179.562 178.725 0.837 RESID 25 (L): CA 58.391 58.391 57.713 0.678 RESID 25 (L): CB 40.844 40.844 40.868 -0.024 RESID 25 (L): H 8.156 8.156 7.907 0.249 RESID 26 (Q): N 118.294 118.294 118.859 -0.565 RESID 26 (Q): HA 3.966 3.966 4.355 -0.389 RESID 26 (Q): C 179.358 179.358 178.618 0.740 RESID 26 (Q): CA 59.322 59.322 57.877 1.445 RESID 26 (Q): CB 28.057 28.057 28.517 -0.460 RESID 26 (Q): H 7.423 7.423 7.594 -0.171 RESID 27 (L): N 119.419 119.419 120.135 -0.716 RESID 27 (L): HA 3.928 3.928 3.711 0.217 RESID 27 (L): C 178.777 178.777 178.853 -0.076 RESID 27 (L): CA 58.024 58.024 58.439 -0.415 RESID 27 (L): CB 41.890 41.890 41.730 0.161 RESID 27 (L): H 8.127 8.127 8.262 -0.135 RESID 28 (H): N 118.332 118.332 117.380 0.952 RESID 28 (H): HA 3.742 3.742 4.089 -0.347 RESID 28 (H): C 177.121 177.121 177.717 -0.596 RESID 28 (H): CA 57.798 57.798 59.102 -1.304 RESID 28 (H): CB 29.441 29.441 29.791 -0.350 RESID 28 (H): H 8.727 8.727 7.760 0.967 RESID 29 (E): N 116.699 116.699 120.351 -3.652 RESID 29 (E): HA 3.978 3.978 3.951 0.027 RESID 29 (E): C 178.951 178.951 179.049 -0.098 RESID 29 (E): CA 59.276 59.276 59.301 -0.025 RESID 29 (E): CB 29.684 29.684 29.540 0.144 RESID 29 (E): H 7.518 7.518 7.814 -0.296 RESID 30 (M): N 118.090 118.090 117.577 0.513 RESID 30 (M): HA 4.055 4.055 4.245 -0.190 RESID 30 (M): C 177.992 177.992 178.944 -0.952 RESID 30 (M): CA 60.040 60.040 57.361 2.679 RESID 30 (M): CB 34.522 34.522 31.909 2.613 RESID 30 (M): H 7.766 7.766 8.023 -0.257 RESID 31 (I): N 118.458 118.458 119.505 -1.047 RESID 31 (I): HA 3.252 3.252 3.279 -0.027 RESID 31 (I): C 178.007 178.007 178.215 -0.208 RESID 31 (I): CA 64.891 64.891 65.250 -0.359 RESID 31 (I): CB 38.182 38.182 37.577 0.605 RESID 31 (I): H 8.337 8.337 7.828 0.509 RESID 32 (V): N 117.878 117.878 120.585 -2.707 RESID 32 (V): HA 4.003 4.003 4.064 -0.061 RESID 32 (V): C 180.884 180.884 179.009 1.875 RESID 32 (V): CA 65.376 65.376 65.991 -0.615 RESID 32 (V): CB 31.997 31.997 31.907 0.090 RESID 32 (V): H 7.888 7.888 7.948 -0.060 RESID 33 (L): N 123.609 123.609 117.537 6.072 RESID 33 (L): HA 4.073 4.073 4.096 -0.023 RESID 33 (L): C 177.498 177.498 177.131 0.367 RESID 33 (L): CA 57.662 57.662 56.850 0.812 RESID 33 (L): CB 42.290 42.290 40.697 1.593 RESID 33 (L): H 8.281 8.281 7.970 0.311 RESID 34 (H): N 113.272 113.272 114.801 -1.529 RESID 34 (H): HA 4.715 4.715 4.780 -0.065 RESID 34 (H): C 175.464 175.464 175.496 -0.032 RESID 34 (H): CA 56.396 56.396 55.748 0.648 RESID 34 (H): CB 29.768 29.768 29.876 -0.108 RESID 34 (H): H 7.319 7.319 7.578 -0.259 RESID 35 (G): N 104.307 104.307 107.023 -2.716 RESID 35 (G): C 174.985 174.985 174.666 0.319 RESID 35 (G): CA 47.314 47.314 45.218 2.096 RESID 35 (G): H 7.392 7.392 8.181 -0.789 RESID 36 (G): N 108.630 108.630 108.623 0.007 RESID 36 (G): C 171.701 171.701 173.525 -1.824 RESID 36 (G): CA 44.392 44.392 44.068 0.324 RESID 36 (G): H 8.763 8.763 8.223 0.540 RESID 37 (K): N 115.119 115.119 118.617 -3.498 RESID 37 (K): HA 4.614 4.614 4.753 -0.139 RESID 37 (K): C 174.302 174.302 175.681 -1.379 RESID 37 (K): CA 54.319 54.319 53.631 0.688 RESID 37 (K): CB 37.250 37.250 36.598 0.652 RESID 37 (K): H 7.406 7.406 8.137 -0.731 RESID 38 (F): N 117.196 117.196 117.262 -0.066 RESID 38 (F): HA 5.888 5.888 5.607 0.281 RESID 38 (F): C 173.604 173.604 174.150 -0.546 RESID 38 (F): CA 54.852 54.852 55.202 -0.349 RESID 38 (F): CB 43.379 43.379 41.657 1.722 RESID 38 (F): H 7.844 7.844 7.600 0.244 RESID 39 (L): N 119.576 119.576 122.653 -3.077 RESID 39 (L): HA 4.604 4.604 4.684 -0.080 RESID 39 (L): CA 52.661 52.661 53.723 -1.062 RESID 39 (L): CB 45.901 45.901 46.028 -0.127 RESID 39 (L): H 8.223 8.223 8.436 -0.213 RESID 40 (H): HA 4.639 4.639 4.682 -0.043 RESID 40 (H): C 174.694 174.694 174.560 0.134 RESID 40 (H): CA 58.670 58.670 57.404 1.266 RESID 40 (H): CB 31.890 31.890 30.871 1.019 RESID 41 (Y): N 115.005 115.005 117.090 -2.085 RESID 41 (Y): HA 4.660 4.660 4.554 0.106 RESID 41 (Y): C 173.023 173.023 173.746 -0.723 RESID 41 (Y): CA 55.898 55.898 57.492 -1.594 RESID 41 (Y): CB 40.313 40.313 41.060 -0.747 RESID 41 (Y): H 7.363 7.363 8.047 -0.684 RESID 42 (L): N 121.687 121.687 126.705 -5.018 RESID 42 (L): HA 3.888 3.888 4.204 -0.316 RESID 42 (L): CA 54.041 54.041 54.524 -0.483 RESID 42 (L): CB 41.096 41.096 39.692 1.404 RESID 42 (L): H 8.252 8.252 7.741 0.511 RESID 46 (K): HA 4.234 4.234 4.122 0.112 RESID 46 (K): CA 56.885 56.885 58.053 -1.168 RESID 46 (K): CB 32.542 32.542 30.435 2.107 RESID 47 (T): HA 4.168 4.168 4.148 0.020 RESID 47 (T): C 174.186 174.186 173.889 0.297 RESID 47 (T): CA 62.706 62.706 63.263 -0.557 RESID 47 (T): CB 69.762 69.762 69.592 0.170 RESID 48 (V): N 123.218 123.218 118.674 4.544 RESID 48 (V): HA 3.843 3.843 4.309 -0.466 RESID 48 (V): C 174.985 174.985 174.367 0.618 RESID 48 (V): CA 62.146 62.146 60.408 1.738 RESID 48 (V): CB 33.167 33.167 35.127 -1.960 RESID 48 (V): H 7.771 7.771 7.083 0.688 RESID 49 (T): N 116.982 116.982 117.319 -0.337 RESID 49 (T): HA 4.319 4.319 4.543 -0.224 RESID 49 (T): C 176.118 176.118 173.494 2.624 RESID 49 (T): CA 62.831 62.831 61.570 1.261 RESID 49 (T): CB 69.114 69.114 69.978 -0.864 RESID 49 (T): H 9.798 9.798 8.187 1.611 RESID 50 (H): N 121.799 121.799 119.939 1.860 RESID 50 (H): HA 4.916 4.916 5.325 -0.409 RESID 50 (H): C 172.849 172.849 173.128 -0.279 RESID 50 (H): CA 56.654 56.654 54.890 1.764 RESID 50 (H): CB 34.649 34.649 33.188 1.460 RESID 50 (H): H 7.596 7.596 7.883 -0.287 RESID 51 (I): N 123.013 123.013 124.087 -1.074 RESID 51 (I): HA 4.980 4.980 4.866 0.114 RESID 51 (I): C 174.505 174.505 175.021 -0.516 RESID 51 (I): CA 58.967 58.967 60.043 -1.076 RESID 51 (I): CB 39.153 39.153 41.040 -1.887 RESID 51 (I): H 8.996 8.996 8.310 0.686 RESID 52 (V): N 127.413 127.413 126.728 0.685 RESID 52 (V): HA 5.302 5.302 4.568 0.734 RESID 52 (V): C 174.084 174.084 174.449 -0.365 RESID 52 (V): CA 59.207 59.207 61.683 -2.476 RESID 52 (V): CB 33.259 33.259 32.482 0.777 RESID 52 (V): H 8.821 8.821 8.615 0.206 RESID 53 (A): N 127.601 127.601 129.057 -1.456 RESID 53 (A): HA 4.622 4.622 5.367 -0.745 RESID 53 (A): C 174.680 174.680 175.984 -1.304 RESID 53 (A): CA 50.910 50.910 50.742 0.168 RESID 53 (A): CB 23.160 23.160 22.953 0.207 RESID 53 (A): H 8.967 8.967 8.626 0.341 RESID 54 (S): N 113.005 113.005 117.087 -4.082 RESID 54 (S): HA 4.657 4.657 4.400 0.257 RESID 54 (S): C 174.229 174.229 174.258 -0.029 RESID 54 (S): CA 59.671 59.671 59.986 -0.315 RESID 54 (S): CB 64.852 64.852 63.751 1.101 RESID 54 (S): H 9.303 9.303 8.890 0.413 RESID 55 (N): N 117.475 117.475 117.859 -0.384 RESID 55 (N): HA 4.601 4.601 4.882 -0.281 RESID 55 (N): C 173.052 173.052 173.130 -0.078 RESID 55 (N): CA 53.125 53.125 53.143 -0.018 RESID 55 (N): CB 40.610 40.610 40.364 0.247 RESID 55 (N): H 7.917 7.917 8.119 -0.202 RESID 56 (L): N 122.146 122.146 124.632 -2.486 RESID 56 (L): HA 4.800 4.800 4.953 -0.153 RESID 56 (L): CA 51.905 51.905 51.675 0.230 RESID 56 (L): CB 44.592 44.592 45.439 -0.847 RESID 56 (L): H 8.792 8.792 8.442 0.350 RESID 57 (P): HA 4.565 4.565 4.578 -0.013 RESID 57 (P): CA 62.190 62.190 63.176 -0.986 RESID 57 (P): CB 32.499 32.499 32.348 0.151 RESID 58 (L): HA 3.920 3.920 3.938 -0.018 RESID 58 (L): C 178.806 178.806 178.818 -0.012 RESID 58 (L): CA 59.172 59.172 58.764 0.408 RESID 58 (L): CB 41.589 41.589 41.587 0.002 RESID 59 (K): N 115.039 115.039 119.097 -4.058 RESID 59 (K): HA 3.972 3.972 4.016 -0.044 RESID 59 (K): C 179.053 179.053 178.793 0.260 RESID 59 (K): CA 59.524 59.524 59.466 0.058 RESID 59 (K): CB 32.411 32.411 31.919 0.492 RESID 59 (K): H 8.763 8.763 8.401 0.362 RESID 60 (K): N 116.433 116.433 118.414 -1.981 RESID 60 (K): HA 3.960 3.960 3.981 -0.021 RESID 60 (K): C 176.874 176.874 179.238 -2.364 RESID 60 (K): CA 55.721 55.721 57.942 -2.221 RESID 60 (K): CB 31.933 31.933 31.834 0.099 RESID 60 (K): H 7.158 7.158 7.491 -0.333 RESID 61 (R): N 120.369 120.369 119.631 0.738 RESID 61 (R): HA 3.824 3.824 4.148 -0.324 RESID 61 (R): C 179.213 179.213 177.949 1.264 RESID 61 (R): CA 59.814 59.814 59.600 0.214 RESID 61 (R): CB 29.870 29.870 30.150 -0.280 RESID 61 (R): H 7.902 7.902 7.937 -0.035 RESID 62 (I): N 117.956 117.956 117.664 0.292 RESID 62 (I): HA 3.808 3.808 3.687 0.121 RESID 62 (I): C 178.966 178.966 178.555 0.411 RESID 62 (I): CA 64.162 64.162 64.406 -0.244 RESID 62 (I): CB 38.019 38.019 37.843 0.177 RESID 62 (I): H 7.727 7.727 7.496 0.231 RESID 63 (E): N 121.877 121.877 120.377 1.500 RESID 63 (E): HA 3.950 3.950 3.950 -0.000 RESID 63 (E): C 178.792 178.792 178.196 0.596 RESID 63 (E): CA 59.302 59.302 59.143 0.159 RESID 63 (E): CB 29.822 29.822 29.632 0.190 RESID 63 (E): H 7.713 7.713 7.741 -0.028 RESID 64 (F): N 115.684 115.684 116.272 -0.588 RESID 64 (F): HA 5.078 5.078 4.853 0.225 RESID 64 (F): C 175.886 175.886 175.786 0.100 RESID 64 (F): CA 53.859 53.859 55.640 -1.781 RESID 64 (F): CB 37.431 37.431 37.975 -0.544 RESID 64 (F): H 8.077 8.077 8.011 0.066 RESID 65 (A): N 122.616 122.616 124.185 -1.569 RESID 65 (A): HA 4.164 4.164 4.093 0.071 RESID 65 (A): C 178.356 178.356 178.089 0.267 RESID 65 (A): CA 55.421 55.421 54.640 0.781 RESID 65 (A): CB 19.243 19.243 18.659 0.584 RESID 65 (A): H 7.290 7.290 7.265 0.025 RESID 66 (N): N 112.567 112.567 114.611 -2.044 RESID 66 (N): HA 4.605 4.605 4.408 0.197 RESID 66 (N): C 174.374 174.374 175.085 -0.711 RESID 66 (N): CA 53.354 53.354 54.531 -1.177 RESID 66 (N): CB 37.919 37.919 38.598 -0.679 RESID 66 (N): H 8.602 8.602 8.256 0.346 RESID 67 (Y): N 118.682 118.682 117.745 0.937 RESID 67 (Y): HA 4.528 4.528 4.541 -0.013 RESID 67 (Y): C 175.072 175.072 175.744 -0.672 RESID 67 (Y): CA 56.641 56.641 56.253 0.388 RESID 67 (Y): CB 40.822 40.822 39.655 1.167 RESID 67 (Y): H 7.873 7.873 7.343 0.530 RESID 68 (K): N 121.419 121.419 123.878 -2.459 RESID 68 (K): HA 3.800 3.800 4.361 -0.561 RESID 68 (K): C 174.491 174.491 176.120 -1.629 RESID 68 (K): CA 56.246 56.246 55.276 0.970 RESID 68 (K): CB 32.664 32.664 30.181 2.483 RESID 68 (K): H 7.771 7.771 8.493 -0.722 RESID 69 (V): N 126.113 126.113 121.048 5.065 RESID 69 (V): HA 5.182 5.182 4.822 0.360 RESID 69 (V): C 176.365 176.365 175.434 0.931 RESID 69 (V): CA 60.879 60.879 61.422 -0.543 RESID 69 (V): CB 32.355 32.355 32.199 0.156 RESID 69 (V): H 8.384 8.384 7.857 0.527 RESID 70 (V): N 120.358 120.358 119.637 0.721 RESID 70 (V): HA 5.377 5.377 5.086 0.291 RESID 70 (V): C 174.040 174.040 175.362 -1.322 RESID 70 (V): CA 57.849 57.849 58.678 -0.829 RESID 70 (V): CB 36.753 36.753 35.991 0.762 RESID 70 (V): H 9.390 9.390 9.181 0.209 RESID 71 (S): N 114.634 114.634 116.585 -1.951 RESID 71 (S): HA 5.630 5.630 5.529 0.101 RESID 71 (S): CA 60.584 60.584 55.883 4.701 RESID 71 (S): CB 60.367 60.367 62.646 -2.279 RESID 71 (S): H 8.354 8.354 8.226 0.128 RESID 72 (P): HA 4.136 4.136 4.287 -0.151 RESID 72 (P): C 177.193 177.193 177.852 -0.659 RESID 72 (P): CA 65.062 65.062 65.456 -0.394 RESID 72 (P): CB 32.339 32.339 31.811 0.528 RESID 73 (D): N 115.868 115.868 118.086 -2.218 RESID 73 (D): HA 4.202 4.202 4.307 -0.105 RESID 73 (D): C 175.450 175.450 177.848 -2.398 RESID 73 (D): CA 56.426 56.426 58.414 -1.988 RESID 73 (D): CB 39.355 39.355 39.872 -0.517 RESID 73 (D): H 8.427 8.427 8.578 -0.151 RESID 74 (W): N 121.252 121.252 121.645 -0.393 RESID 74 (W): HA 2.618 2.618 3.493 -0.875 RESID 74 (W): C 178.472 178.472 177.342 1.130 RESID 74 (W): CA 61.015 61.015 61.404 -0.389 RESID 74 (W): CB 28.730 28.730 29.216 -0.486 RESID 74 (W): H 7.833 7.833 7.521 0.312 RESID 75 (I): N 116.185 116.185 118.404 -2.219 RESID 75 (I): HA 3.244 3.244 3.394 -0.150 RESID 75 (I): C 176.728 176.728 177.879 -1.151 RESID 75 (I): CA 62.895 62.895 64.692 -1.797 RESID 75 (I): CB 37.221 37.221 37.244 -0.023 RESID 75 (I): H 6.969 6.969 7.447 -0.478 RESID 76 (V): N 117.042 117.042 119.395 -2.353 RESID 76 (V): HA 3.196 3.196 3.425 -0.229 RESID 76 (V): C 178.675 178.675 177.847 0.828 RESID 76 (V): CA 66.945 66.945 67.543 -0.598 RESID 76 (V): CB 32.645 32.645 31.386 1.259 RESID 76 (V): H 7.056 7.056 8.009 -0.953 RESID 77 (D): N 120.009 120.009 118.435 1.574 RESID 77 (D): HA 4.304 4.304 4.367 -0.063 RESID 77 (D): C 178.515 178.515 178.264 0.251 RESID 77 (D): CA 56.998 56.998 57.200 -0.202 RESID 77 (D): CB 38.850 38.850 40.876 -2.026 RESID 77 (D): H 9.171 9.171 7.967 1.204 RESID 78 (S): N 117.973 117.973 116.055 1.918 RESID 78 (S): HA 4.391 4.391 4.166 0.225 RESID 78 (S): C 175.290 175.290 176.184 -0.894 RESID 78 (S): CA 62.948 62.948 62.031 0.917 RESID 78 (S): CB 63.080 63.080 62.828 0.252 RESID 78 (S): H 7.056 7.056 7.722 -0.666 RESID 79 (V): N 119.889 119.889 121.052 -1.163 RESID 79 (V): HA 2.908 2.908 3.134 -0.226 RESID 79 (V): C 179.169 179.169 177.302 1.867 RESID 79 (V): CA 66.864 66.864 65.846 1.018 RESID 79 (V): CB 30.830 30.830 31.447 -0.617 RESID 79 (V): H 7.596 7.596 7.582 0.014 RESID 80 (K): N 121.062 121.062 118.725 2.337 RESID 80 (K): HA 3.890 3.890 4.004 -0.114 RESID 80 (K): C 178.806 178.806 178.455 0.351 RESID 80 (K): CA 59.779 59.779 58.782 0.997 RESID 80 (K): CB 32.331 32.331 32.461 -0.129 RESID 80 (K): H 7.946 7.946 7.518 0.428 RESID 81 (E): N 115.870 115.870 116.451 -0.581 RESID 81 (E): HA 4.128 4.128 4.312 -0.184 RESID 81 (E): C 174.912 174.912 176.709 -1.797 RESID 81 (E): CA 56.470 56.470 56.138 0.332 RESID 81 (E): CB 29.613 29.613 29.722 -0.109 RESID 81 (E): H 8.063 8.063 7.853 0.210 RESID 82 (A): N 122.380 122.380 120.712 1.668 RESID 82 (A): HA 3.708 3.708 3.989 -0.281 RESID 82 (A): C 175.711 175.711 176.181 -0.470 RESID 82 (A): CA 52.461 52.461 53.363 -0.902 RESID 82 (A): CB 16.581 16.581 17.427 -0.846 RESID 82 (A): H 7.931 7.931 7.799 0.132 RESID 83 (R): N 115.619 115.619 116.162 -0.543 RESID 83 (R): HA 4.190 4.190 4.654 -0.464 RESID 83 (R): C 172.050 172.050 174.132 -2.082 RESID 83 (R): CA 55.162 55.162 53.781 1.381 RESID 83 (R): CB 32.355 32.355 32.866 -0.511 RESID 83 (R): H 8.165 8.165 7.529 0.636 RESID 84 (L): N 120.648 120.648 123.050 -2.402 RESID 84 (L): HA 3.716 3.716 4.420 -0.704 RESID 84 (L): C 176.917 176.917 175.594 1.323 RESID 84 (L): CA 54.985 54.985 53.904 1.081 RESID 84 (L): CB 41.311 41.311 41.938 -0.627 RESID 84 (L): H 8.325 8.325 8.415 -0.090 RESID 85 (L): N 132.955 132.955 130.192 2.763 RESID 85 (L): HA 4.597 4.597 4.951 -0.354 RESID 85 (L): CA 53.648 53.648 51.902 1.746 RESID 85 (L): CB 40.363 40.363 42.662 -2.299 RESID 85 (L): H 7.946 7.946 8.185 -0.239 RESID 86 (P): HA 4.585 4.585 4.257 0.328 RESID 86 (P): C 178.835 178.835 177.452 1.383 RESID 86 (P): CA 63.775 63.775 62.997 0.778 RESID 86 (P): CB 31.549 31.549 30.911 0.638 RESID 87 (W): N 128.323 128.323 126.896 1.427 RESID 87 (W): HA 3.635 3.635 3.754 -0.119 RESID 87 (W): C 177.963 177.963 177.232 0.731 RESID 87 (W): CA 59.553 59.553 58.879 0.674 RESID 87 (W): CB 26.961 26.961 27.280 -0.319 RESID 87 (W): H 8.369 8.369 7.895 0.474 RESID 88 (Q): N 120.928 120.928 117.492 3.436 RESID 88 (Q): HA 2.905 2.905 3.946 -1.041 RESID 88 (Q): C 178.196 178.196 176.287 1.909 RESID 88 (Q): CA 59.922 59.922 57.992 1.930 RESID 88 (Q): CB 26.460 26.460 27.541 -1.081 RESID 88 (Q): H 8.354 8.354 7.826 0.528 RESID 89 (N): N 116.452 116.452 116.249 0.203 RESID 89 (N): HA 4.299 4.299 4.422 -0.123 RESID 89 (N): C 174.752 174.752 176.025 -1.273 RESID 89 (N): CA 54.131 54.131 54.494 -0.363 RESID 89 (N): CB 37.361 37.361 38.611 -1.250 RESID 89 (N): H 7.304 7.304 7.521 -0.217 RESID 90 (Y): N 118.336 118.336 116.566 1.770 RESID 90 (Y): HA 4.614 4.614 4.536 0.078 RESID 90 (Y): C 174.534 174.534 175.476 -0.942 RESID 90 (Y): CA 57.534 57.534 57.955 -0.421 RESID 90 (Y): CB 40.153 40.153 38.802 1.351 RESID 90 (Y): H 8.048 8.048 7.315 0.733 RESID 91 (S): N 114.053 114.053 116.746 -2.693 RESID 91 (S): HA 5.015 5.015 4.734 0.281 RESID 91 (S): C 176.205 176.205 175.480 0.725 RESID 91 (S): CA 58.037 58.037 58.757 -0.720 RESID 91 (S): CB 64.342 64.342 62.976 1.366 RESID 91 (S): H 7.012 7.012 7.611 -0.599 RESID 92 (L): N 126.106 126.106 128.596 -2.490 RESID 92 (L): HA 4.605 4.605 4.479 0.126 RESID 92 (L): C 177.687 177.687 178.392 -0.705 RESID 92 (L): CA 55.405 55.405 55.200 0.205 RESID 92 (L): CB 42.887 42.887 41.030 1.857 RESID 92 (L): H 8.777 8.777 8.432 0.345 RESID 93 (T): N 112.458 112.458 110.911 1.547 RESID 93 (T): HA 4.489 4.489 4.061 0.428 RESID 93 (T): C 173.851 173.851 174.961 -1.110 RESID 93 (T): CA 61.318 61.318 63.936 -2.618 RESID 93 (T): CB 69.853 69.853 69.350 0.503 RESID 93 (T): H 8.252 8.252 7.618 0.634 N HA C CA CB H RESID 7 (K): ----- -0.044 0.749 -1.596 0.480 ----- RESID 8 (I): -2.017 -0.146 0.645 1.688 1.103 -0.017 RESID 9 (F): 0.293 0.123 -1.753 0.387 -0.950 0.869 RESID 10 (K): -2.343 -0.033 0.306 -0.458 0.136 -0.078 RESID 11 (N): 2.058 -0.221 1.201 2.831 -0.739 0.514 RESID 12 (C): -1.859 0.372 2.029 1.692 -0.146 0.641 RESID 13 (V): 0.718 0.103 0.533 0.601 0.493 1.136 RESID 14 (I): 1.826 0.002 -0.783 0.698 0.799 0.484 RESID 15 (Y): -2.527 -0.340 -0.854 0.323 0.574 -1.040 RESID 16 (I): 4.379 0.209 0.690 -0.104 -3.433 0.696 RESID 17 (N): 4.473 -0.093 -0.022 1.201 1.422 0.536 RESID 18 (G): 1.571 ----- -0.958 0.358 ----- 0.548 RESID 19 (Y): -0.481 -0.179 1.066 1.239 -0.020 0.387 RESID 20 (T): 1.686 -0.298 -1.983 -0.161 2.373 -0.998 RESID 21 (K): -3.605 -0.656 ----- 1.207 2.819 -0.754 RESID 22 (P): ----- 0.114 -1.823 0.650 1.893 ----- RESID 23 (G): -0.994 ----- -3.138 0.292 ----- -0.190 RESID 24 (R): -3.856 -0.397 -1.827 1.142 0.824 -0.869 RESID 25 (L): 0.464 -0.398 0.837 0.678 -0.024 0.249 RESID 26 (Q): -0.565 -0.389 0.740 1.445 -0.460 -0.171 RESID 27 (L): -0.716 0.217 -0.076 -0.415 0.161 -0.135 RESID 28 (H): 0.952 -0.347 -0.596 -1.304 -0.350 0.967 RESID 29 (E): -3.652 0.027 -0.098 -0.025 0.144 -0.296 RESID 30 (M): 0.513 -0.190 -0.952 2.679 2.613 -0.257 RESID 31 (I): -1.047 -0.027 -0.208 -0.359 0.605 0.509 RESID 32 (V): -2.707 -0.061 1.875 -0.615 0.090 -0.060 RESID 33 (L): 6.072 -0.023 0.367 0.812 1.593 0.311 RESID 34 (H): -1.529 -0.065 -0.032 0.648 -0.108 -0.259 RESID 35 (G): -2.716 ----- 0.319 2.096 ----- -0.789 RESID 36 (G): 0.007 ----- -1.824 0.324 ----- 0.540 RESID 37 (K): -3.498 -0.139 -1.379 0.688 0.652 -0.731 RESID 38 (F): -0.066 0.281 -0.546 -0.349 1.722 0.244 RESID 39 (L): -3.077 -0.080 ----- -1.062 -0.127 -0.213 RESID 40 (H): ----- -0.043 0.134 1.266 1.019 ----- RESID 41 (Y): -2.085 0.106 -0.723 -1.594 -0.747 -0.684 RESID 42 (L): -5.018 -0.316 ----- -0.483 1.404 0.511 RESID 46 (K): ----- 0.112 ----- -1.168 2.107 ----- RESID 47 (T): ----- 0.020 0.297 -0.557 0.170 ----- RESID 48 (V): 4.544 -0.466 0.618 1.738 -1.960 0.688 RESID 49 (T): -0.337 -0.224 2.624 1.261 -0.864 1.611 RESID 50 (H): 1.860 -0.409 -0.279 1.764 1.460 -0.287 RESID 51 (I): -1.074 0.114 -0.516 -1.076 -1.887 0.686 RESID 52 (V): 0.685 0.734 -0.365 -2.476 0.777 0.206 RESID 53 (A): -1.456 -0.745 -1.304 0.168 0.207 0.341 RESID 54 (S): -4.082 0.257 -0.029 -0.315 1.101 0.413 RESID 55 (N): -0.384 -0.281 -0.078 -0.018 0.247 -0.202 RESID 56 (L): -2.486 -0.153 ----- 0.230 -0.847 0.350 RESID 57 (P): ----- -0.013 ----- -0.986 0.151 ----- RESID 58 (L): ----- -0.018 -0.012 0.408 0.002 ----- RESID 59 (K): -4.058 -0.044 0.260 0.058 0.492 0.362 RESID 60 (K): -1.981 -0.021 -2.364 -2.221 0.099 -0.333 RESID 61 (R): 0.738 -0.324 1.264 0.214 -0.280 -0.035 RESID 62 (I): 0.292 0.121 0.411 -0.244 0.177 0.231 RESID 63 (E): 1.500 -0.000 0.596 0.159 0.190 -0.028 RESID 64 (F): -0.588 0.225 0.100 -1.781 -0.544 0.066 RESID 65 (A): -1.569 0.071 0.267 0.781 0.584 0.025 RESID 66 (N): -2.044 0.197 -0.711 -1.177 -0.679 0.346 RESID 67 (Y): 0.937 -0.013 -0.672 0.388 1.167 0.530 RESID 68 (K): -2.459 -0.561 -1.629 0.970 2.483 -0.722 RESID 69 (V): 5.065 0.360 0.931 -0.543 0.156 0.527 RESID 70 (V): 0.721 0.291 -1.322 -0.829 0.762 0.209 RESID 71 (S): -1.951 0.101 ----- 4.701 -2.279 0.128 RESID 72 (P): ----- -0.151 -0.659 -0.394 0.528 ----- RESID 73 (D): -2.218 -0.105 -2.398 -1.988 -0.517 -0.151 RESID 74 (W): -0.393 -0.875 1.130 -0.389 -0.486 0.312 RESID 75 (I): -2.219 -0.150 -1.151 -1.797 -0.023 -0.478 RESID 76 (V): -2.353 -0.229 0.828 -0.598 1.259 -0.953 RESID 77 (D): 1.574 -0.063 0.251 -0.202 -2.026 1.204 RESID 78 (S): 1.918 0.225 -0.894 0.917 0.252 -0.666 RESID 79 (V): -1.163 -0.226 1.867 1.018 -0.617 0.014 RESID 80 (K): 2.337 -0.114 0.351 0.997 -0.129 0.428 RESID 81 (E): -0.581 -0.184 -1.797 0.332 -0.109 0.210 RESID 82 (A): 1.668 -0.281 -0.470 -0.902 -0.846 0.132 RESID 83 (R): -0.543 -0.464 -2.082 1.381 -0.511 0.636 RESID 84 (L): -2.402 -0.704 1.323 1.081 -0.627 -0.090 RESID 85 (L): 2.763 -0.354 ----- 1.746 -2.299 -0.239 RESID 86 (P): ----- 0.328 1.383 0.778 0.638 ----- RESID 87 (W): 1.427 -0.119 0.731 0.674 -0.319 0.474 RESID 88 (Q): 3.436 -1.041 1.909 1.930 -1.081 0.528 RESID 89 (N): 0.203 -0.123 -1.273 -0.363 -1.250 -0.217 RESID 90 (Y): 1.770 0.078 -0.942 -0.421 1.351 0.733 RESID 91 (S): -2.693 0.281 0.725 -0.720 1.366 -0.599 RESID 92 (L): -2.490 0.126 -0.705 0.205 1.857 0.345 RESID 93 (T): 1.547 0.428 -1.110 -2.618 0.503 0.634 DATA CS_STAT_INFO N RMS: 2.364 ppm Count: 75 Average Difference: 0.345 +/- 2.355 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 89 Average Difference: 0.092 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.173 ppm Count: 76 Average Difference: 0.171 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 85 Average Difference: -0.213 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 81 Average Difference: -0.190 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 75 Average Difference: -0.120 +/- 0.545 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.321 -0.539 RESID 4 (Q): CA 56.878 56.878 56.468 0.410 RESID 4 (Q): CB 29.441 29.441 29.476 -0.035 RESID 7 (K): HA 4.554 4.554 4.257 0.297 RESID 7 (K): C 178.298 178.298 177.591 0.707 RESID 7 (K): CA 54.750 54.750 56.457 -1.707 RESID 7 (K): CB 32.593 32.593 31.013 1.580 RESID 8 (I): N 119.676 119.676 121.472 -1.796 RESID 8 (I): HA 3.584 3.584 3.565 0.019 RESID 8 (I): C 177.164 177.164 176.023 1.141 RESID 8 (I): CA 65.912 65.912 63.846 2.066 RESID 8 (I): CB 38.974 38.974 37.737 1.237 RESID 8 (I): H 7.633 7.633 7.774 -0.141 RESID 9 (F): N 113.639 113.639 111.722 1.917 RESID 9 (F): HA 4.912 4.912 4.767 0.145 RESID 9 (F): C 174.520 174.520 175.937 -1.417 RESID 9 (F): CA 57.039 57.039 55.984 1.055 RESID 9 (F): CB 37.714 37.714 38.131 -0.417 RESID 9 (F): H 8.403 8.403 7.603 0.800 RESID 10 (K): N 120.104 120.104 121.458 -1.354 RESID 10 (K): HA 4.143 4.143 4.166 -0.023 RESID 10 (K): C 177.600 177.600 177.343 0.257 RESID 10 (K): CA 58.508 58.508 58.959 -0.451 RESID 10 (K): CB 32.440 32.440 32.338 0.102 RESID 10 (K): H 7.328 7.328 7.458 -0.130 RESID 11 (N): N 116.960 116.960 112.738 4.222 RESID 11 (N): HA 4.545 4.545 4.728 -0.183 RESID 11 (N): C 175.566 175.566 174.977 0.589 RESID 11 (N): CA 55.479 55.479 53.158 2.321 RESID 11 (N): CB 37.528 37.528 38.381 -0.853 RESID 11 (N): H 8.984 8.984 8.655 0.329 RESID 12 (C): N 118.344 118.344 120.975 -2.631 RESID 12 (C): HA 5.126 5.126 4.752 0.374 RESID 12 (C): C 175.014 175.014 173.705 1.309 RESID 12 (C): CA 59.549 59.549 59.247 0.302 RESID 12 (C): CB 29.319 29.319 29.498 -0.179 RESID 12 (C): H 8.460 8.460 7.843 0.617 RESID 13 (V): N 128.765 128.765 126.025 2.740 RESID 13 (V): HA 4.389 4.389 4.588 -0.199 RESID 13 (V): C 174.912 174.912 174.766 0.146 RESID 13 (V): CA 62.294 62.294 61.613 0.681 RESID 13 (V): CB 33.468 33.468 32.834 0.634 RESID 13 (V): H 9.878 9.878 9.045 0.833 RESID 14 (I): N 128.270 128.270 127.712 0.558 RESID 14 (I): HA 5.200 5.200 5.015 0.185 RESID 14 (I): C 174.098 174.098 174.573 -0.475 RESID 14 (I): CA 60.304 60.304 59.563 0.741 RESID 14 (I): CB 41.544 41.544 41.077 0.467 RESID 14 (I): H 8.841 8.841 8.915 -0.074 RESID 15 (Y): N 125.475 125.475 128.445 -2.970 RESID 15 (Y): HA 5.109 5.109 5.294 -0.185 RESID 15 (Y): C 173.023 173.023 173.793 -0.770 RESID 15 (Y): CA 55.886 55.886 55.713 0.173 RESID 15 (Y): CB 42.813 42.813 40.960 1.853 RESID 15 (Y): H 8.023 8.023 8.945 -0.922 RESID 16 (I): N 128.262 128.262 128.755 -0.493 RESID 16 (I): HA 4.367 4.367 4.319 0.048 RESID 16 (I): C 173.895 173.895 174.251 -0.356 RESID 16 (I): CA 59.688 59.688 60.556 -0.868 RESID 16 (I): CB 36.912 36.912 38.866 -1.954 RESID 16 (I): H 8.708 8.708 8.737 -0.029 RESID 17 (N): N 126.842 126.842 123.872 2.970 RESID 17 (N): HA 4.661 4.661 4.759 -0.098 RESID 17 (N): C 174.171 174.171 174.577 -0.406 RESID 17 (N): CA 52.887 52.887 51.937 0.950 RESID 17 (N): CB 42.944 42.944 41.489 1.455 RESID 17 (N): H 8.974 8.974 8.422 0.552 RESID 18 (G): N 113.508 113.508 112.293 1.215 RESID 18 (G): C 172.529 172.529 173.785 -1.256 RESID 18 (G): CA 45.185 45.185 45.087 0.098 RESID 18 (G): H 8.727 8.727 8.312 0.415 RESID 19 (Y): N 121.021 121.021 122.609 -1.588 RESID 19 (Y): HA 4.450 4.450 4.567 -0.117 RESID 19 (Y): C 176.147 176.147 175.190 0.957 RESID 19 (Y): CA 58.982 58.982 58.555 0.427 RESID 19 (Y): CB 38.701 38.701 38.633 0.068 RESID 19 (Y): H 8.651 8.651 8.714 -0.063 RESID 20 (T): N 117.677 117.677 113.411 4.266 RESID 20 (T): HA 4.279 4.279 4.618 -0.339 RESID 20 (T): C 171.803 171.803 172.506 -0.703 RESID 20 (T): CA 59.986 59.986 60.877 -0.891 RESID 20 (T): CB 73.362 73.362 71.073 2.289 RESID 20 (T): H 7.242 7.242 8.349 -1.107 RESID 21 (K): N 120.592 120.592 125.295 -4.703 RESID 21 (K): HA 4.047 4.047 4.835 -0.788 RESID 21 (K): CA 54.030 54.030 51.930 2.100 RESID 21 (K): CB 34.826 34.826 32.883 1.943 RESID 21 (K): H 7.718 7.718 8.507 -0.789 RESID 22 (P): HA 4.590 4.590 4.435 0.155 RESID 22 (P): C 175.043 175.043 176.768 -1.725 RESID 22 (P): CA 62.948 62.948 62.439 0.509 RESID 22 (P): CB 34.540 34.540 32.434 2.106 RESID 23 (G): N 105.352 105.352 105.812 -0.460 RESID 23 (G): C 172.762 172.762 176.194 -3.432 RESID 23 (G): CA 44.880 44.880 44.956 -0.076 RESID 23 (G): H 8.356 8.356 8.445 -0.089 RESID 24 (R): N 119.274 119.274 124.298 -5.024 RESID 24 (R): HA 3.275 3.275 3.673 -0.398 RESID 24 (R): C 176.263 176.263 178.131 -1.868 RESID 24 (R): CA 59.920 59.920 58.734 1.186 RESID 24 (R): CB 30.331 30.331 29.462 0.869 RESID 24 (R): H 7.813 7.813 8.760 -0.947 RESID 25 (L): N 116.403 116.403 116.345 0.058 RESID 25 (L): HA 3.690 3.690 4.217 -0.527 RESID 25 (L): C 179.562 179.562 178.926 0.636 RESID 25 (L): CA 58.391 58.391 57.550 0.841 RESID 25 (L): CB 40.844 40.844 40.826 0.018 RESID 25 (L): H 8.156 8.156 7.966 0.190 RESID 26 (Q): N 118.294 118.294 118.729 -0.435 RESID 26 (Q): HA 3.966 3.966 4.315 -0.349 RESID 26 (Q): C 179.358 179.358 178.583 0.775 RESID 26 (Q): CA 59.322 59.322 57.747 1.575 RESID 26 (Q): CB 28.057 28.057 28.548 -0.491 RESID 26 (Q): H 7.423 7.423 7.715 -0.292 RESID 27 (L): N 119.419 119.419 120.331 -0.912 RESID 27 (L): HA 3.928 3.928 3.695 0.233 RESID 27 (L): C 178.777 178.777 178.975 -0.198 RESID 27 (L): CA 58.024 58.024 58.343 -0.320 RESID 27 (L): CB 41.890 41.890 41.548 0.342 RESID 27 (L): H 8.127 8.127 7.817 0.310 RESID 28 (H): N 118.332 118.332 117.424 0.908 RESID 28 (H): HA 3.742 3.742 3.933 -0.191 RESID 28 (H): C 177.121 177.121 177.794 -0.673 RESID 28 (H): CA 57.798 57.798 60.191 -2.393 RESID 28 (H): CB 29.441 29.441 29.301 0.140 RESID 28 (H): H 8.727 8.727 8.195 0.532 RESID 29 (E): N 116.699 116.699 119.879 -3.180 RESID 29 (E): HA 3.978 3.978 3.992 -0.014 RESID 29 (E): C 178.951 178.951 179.076 -0.125 RESID 29 (E): CA 59.276 59.276 59.152 0.124 RESID 29 (E): CB 29.684 29.684 29.551 0.133 RESID 29 (E): H 7.518 7.518 7.640 -0.122 RESID 30 (M): N 118.090 118.090 117.543 0.547 RESID 30 (M): HA 4.055 4.055 4.272 -0.217 RESID 30 (M): C 177.992 177.992 178.815 -0.823 RESID 30 (M): CA 60.040 60.040 57.262 2.778 RESID 30 (M): CB 34.522 34.522 31.646 2.876 RESID 30 (M): H 7.766 7.766 7.963 -0.197 RESID 31 (I): N 118.458 118.458 120.088 -1.630 RESID 31 (I): HA 3.252 3.252 3.487 -0.235 RESID 31 (I): C 178.007 178.007 178.266 -0.259 RESID 31 (I): CA 64.891 64.891 65.546 -0.655 RESID 31 (I): CB 38.182 38.182 37.467 0.715 RESID 31 (I): H 8.337 8.337 8.033 0.304 RESID 32 (V): N 117.878 117.878 120.927 -3.049 RESID 32 (V): HA 4.003 4.003 4.270 -0.267 RESID 32 (V): C 180.884 180.884 178.951 1.933 RESID 32 (V): CA 65.376 65.376 66.537 -1.161 RESID 32 (V): CB 31.997 31.997 31.867 0.130 RESID 32 (V): H 7.888 7.888 8.059 -0.171 RESID 33 (L): N 123.609 123.609 117.367 6.242 RESID 33 (L): HA 4.073 4.073 4.168 -0.095 RESID 33 (L): C 177.498 177.498 177.041 0.457 RESID 33 (L): CA 57.662 57.662 56.148 1.514 RESID 33 (L): CB 42.290 42.290 40.212 2.078 RESID 33 (L): H 8.281 8.281 8.137 0.144 RESID 34 (H): N 113.272 113.272 115.961 -2.689 RESID 34 (H): HA 4.715 4.715 4.930 -0.215 RESID 34 (H): C 175.464 175.464 175.323 0.141 RESID 34 (H): CA 56.396 56.396 55.388 1.008 RESID 34 (H): CB 29.768 29.768 29.340 0.428 RESID 34 (H): H 7.319 7.319 7.637 -0.318 RESID 35 (G): N 104.307 104.307 106.712 -2.405 RESID 35 (G): C 174.985 174.985 175.245 -0.260 RESID 35 (G): CA 47.314 47.314 45.366 1.948 RESID 35 (G): H 7.392 7.392 8.103 -0.711 RESID 36 (G): N 108.630 108.630 109.260 -0.630 RESID 36 (G): C 171.701 171.701 173.553 -1.852 RESID 36 (G): CA 44.392 44.392 44.574 -0.182 RESID 36 (G): H 8.763 8.763 8.330 0.433 RESID 37 (K): N 115.119 115.119 120.652 -5.533 RESID 37 (K): HA 4.614 4.614 4.997 -0.383 RESID 37 (K): C 174.302 174.302 175.592 -1.290 RESID 37 (K): CA 54.319 54.319 53.655 0.664 RESID 37 (K): CB 37.250 37.250 36.312 0.938 RESID 37 (K): H 7.406 7.406 8.083 -0.677 RESID 38 (F): N 117.196 117.196 116.132 1.064 RESID 38 (F): HA 5.888 5.888 5.824 0.064 RESID 38 (F): C 173.604 173.604 174.216 -0.612 RESID 38 (F): CA 54.852 54.852 55.905 -1.053 RESID 38 (F): CB 43.379 43.379 42.343 1.036 RESID 38 (F): H 7.844 7.844 8.002 -0.158 RESID 39 (L): N 119.576 119.576 122.970 -3.394 RESID 39 (L): HA 4.604 4.604 4.763 -0.159 RESID 39 (L): CA 52.661 52.661 53.719 -1.058 RESID 39 (L): CB 45.901 45.901 43.538 2.363 RESID 39 (L): H 8.223 8.223 8.440 -0.217 RESID 40 (H): HA 4.639 4.639 4.580 0.059 RESID 40 (H): C 174.694 174.694 174.959 -0.265 RESID 40 (H): CA 58.670 58.670 57.798 0.872 RESID 40 (H): CB 31.890 31.890 30.415 1.475 RESID 41 (Y): N 115.005 115.005 114.197 0.808 RESID 41 (Y): HA 4.660 4.660 4.501 0.159 RESID 41 (Y): C 173.023 173.023 173.338 -0.315 RESID 41 (Y): CA 55.898 55.898 57.133 -1.236 RESID 41 (Y): CB 40.313 40.313 39.123 1.190 RESID 41 (Y): H 7.363 7.363 7.689 -0.326 RESID 42 (L): N 121.687 121.687 121.315 0.372 RESID 42 (L): HA 3.888 3.888 4.364 -0.476 RESID 42 (L): CA 54.041 54.041 55.584 -1.543 RESID 42 (L): CB 41.096 41.096 41.544 -0.448 RESID 42 (L): H 8.252 8.252 7.940 0.312 RESID 46 (K): HA 4.234 4.234 4.667 -0.433 RESID 46 (K): CA 56.885 56.885 56.901 -0.016 RESID 46 (K): CB 32.542 32.542 31.444 1.099 RESID 47 (T): HA 4.168 4.168 4.294 -0.126 RESID 47 (T): C 174.186 174.186 174.416 -0.230 RESID 47 (T): CA 62.706 62.706 62.936 -0.230 RESID 47 (T): CB 69.762 69.762 69.792 -0.030 RESID 48 (V): N 123.218 123.218 121.141 2.077 RESID 48 (V): HA 3.843 3.843 4.389 -0.546 RESID 48 (V): C 174.985 174.985 175.212 -0.227 RESID 48 (V): CA 62.146 62.146 61.252 0.895 RESID 48 (V): CB 33.167 33.167 33.068 0.099 RESID 48 (V): H 7.771 7.771 7.739 0.032 RESID 49 (T): N 116.982 116.982 117.992 -1.010 RESID 49 (T): HA 4.319 4.319 4.330 -0.011 RESID 49 (T): C 176.118 176.118 173.980 2.138 RESID 49 (T): CA 62.831 62.831 61.791 1.040 RESID 49 (T): CB 69.114 69.114 70.202 -1.088 RESID 49 (T): H 9.798 9.798 8.328 1.470 RESID 50 (H): N 121.799 121.799 119.312 2.487 RESID 50 (H): HA 4.916 4.916 5.261 -0.345 RESID 50 (H): C 172.849 172.849 173.515 -0.666 RESID 50 (H): CA 56.654 56.654 54.874 1.780 RESID 50 (H): CB 34.649 34.649 32.949 1.700 RESID 50 (H): H 7.596 7.596 8.029 -0.433 RESID 51 (I): N 123.013 123.013 123.302 -0.289 RESID 51 (I): HA 4.980 4.980 4.943 0.037 RESID 51 (I): C 174.505 174.505 174.397 0.108 RESID 51 (I): CA 58.967 58.967 60.111 -1.144 RESID 51 (I): CB 39.153 39.153 41.470 -2.317 RESID 51 (I): H 8.996 8.996 8.278 0.718 RESID 52 (V): N 127.413 127.413 126.057 1.356 RESID 52 (V): HA 5.302 5.302 5.070 0.232 RESID 52 (V): C 174.084 174.084 174.181 -0.097 RESID 52 (V): CA 59.207 59.207 60.316 -1.109 RESID 52 (V): CB 33.259 33.259 32.971 0.288 RESID 52 (V): H 8.821 8.821 8.672 0.149 RESID 53 (A): N 127.601 127.601 129.804 -2.203 RESID 53 (A): HA 4.622 4.622 5.301 -0.679 RESID 53 (A): C 174.680 174.680 176.326 -1.646 RESID 53 (A): CA 50.910 50.910 50.644 0.266 RESID 53 (A): CB 23.160 23.160 23.221 -0.062 RESID 53 (A): H 8.967 8.967 8.747 0.220 RESID 54 (S): N 113.005 113.005 116.117 -3.112 RESID 54 (S): HA 4.657 4.657 4.404 0.253 RESID 54 (S): C 174.229 174.229 174.311 -0.082 RESID 54 (S): CA 59.671 59.671 60.211 -0.540 RESID 54 (S): CB 64.852 64.852 64.132 0.720 RESID 54 (S): H 9.303 9.303 8.378 0.925 RESID 55 (N): N 117.475 117.475 116.852 0.623 RESID 55 (N): HA 4.601 4.601 4.895 -0.294 RESID 55 (N): C 173.052 173.052 172.956 0.096 RESID 55 (N): CA 53.125 53.125 52.483 0.642 RESID 55 (N): CB 40.610 40.610 40.479 0.131 RESID 55 (N): H 7.917 7.917 7.937 -0.020 RESID 56 (L): N 122.146 122.146 122.495 -0.349 RESID 56 (L): HA 4.800 4.800 4.917 -0.117 RESID 56 (L): CA 51.905 51.905 51.643 0.262 RESID 56 (L): CB 44.592 44.592 44.955 -0.363 RESID 56 (L): H 8.792 8.792 8.554 0.238 RESID 57 (P): HA 4.565 4.565 4.533 0.032 RESID 57 (P): CA 62.190 62.190 63.077 -0.887 RESID 57 (P): CB 32.499 32.499 32.403 0.097 RESID 58 (L): HA 3.920 3.920 3.960 -0.040 RESID 58 (L): C 178.806 178.806 178.836 -0.030 RESID 58 (L): CA 59.172 59.172 58.670 0.502 RESID 58 (L): CB 41.589 41.589 41.725 -0.136 RESID 59 (K): N 115.039 115.039 120.083 -5.044 RESID 59 (K): HA 3.972 3.972 4.001 -0.029 RESID 59 (K): C 179.053 179.053 178.342 0.711 RESID 59 (K): CA 59.524 59.524 59.044 0.480 RESID 59 (K): CB 32.411 32.411 31.648 0.763 RESID 59 (K): H 8.763 8.763 8.321 0.442 RESID 60 (K): N 116.433 116.433 117.672 -1.239 RESID 60 (K): HA 3.960 3.960 3.845 0.115 RESID 60 (K): C 176.874 176.874 179.384 -2.510 RESID 60 (K): CA 55.721 55.721 58.423 -2.702 RESID 60 (K): CB 31.933 31.933 31.840 0.093 RESID 60 (K): H 7.158 7.158 7.472 -0.314 RESID 61 (R): N 120.369 120.369 120.117 0.252 RESID 61 (R): HA 3.824 3.824 4.152 -0.328 RESID 61 (R): C 179.213 179.213 178.189 1.024 RESID 61 (R): CA 59.814 59.814 59.414 0.400 RESID 61 (R): CB 29.870 29.870 30.238 -0.368 RESID 61 (R): H 7.902 7.902 7.947 -0.045 RESID 62 (I): N 117.956 117.956 118.569 -0.613 RESID 62 (I): HA 3.808 3.808 3.750 0.058 RESID 62 (I): C 178.966 178.966 178.799 0.167 RESID 62 (I): CA 64.162 64.162 64.728 -0.566 RESID 62 (I): CB 38.019 38.019 37.896 0.123 RESID 62 (I): H 7.727 7.727 7.963 -0.236 RESID 63 (E): N 121.877 121.877 121.697 0.180 RESID 63 (E): HA 3.950 3.950 3.995 -0.045 RESID 63 (E): C 178.792 178.792 178.286 0.506 RESID 63 (E): CA 59.302 59.302 59.183 0.119 RESID 63 (E): CB 29.822 29.822 29.620 0.202 RESID 63 (E): H 7.713 7.713 7.826 -0.113 RESID 64 (F): N 115.684 115.684 116.630 -0.946 RESID 64 (F): HA 5.078 5.078 4.808 0.270 RESID 64 (F): C 175.886 175.886 175.100 0.786 RESID 64 (F): CA 53.859 53.859 55.436 -1.577 RESID 64 (F): CB 37.431 37.431 37.495 -0.064 RESID 64 (F): H 8.077 8.077 7.749 0.328 RESID 65 (A): N 122.616 122.616 122.253 0.363 RESID 65 (A): HA 4.164 4.164 4.267 -0.103 RESID 65 (A): C 178.356 178.356 178.334 0.022 RESID 65 (A): CA 55.421 55.421 54.178 1.243 RESID 65 (A): CB 19.243 19.243 19.108 0.135 RESID 65 (A): H 7.290 7.290 7.216 0.074 RESID 66 (N): N 112.567 112.567 114.834 -2.267 RESID 66 (N): HA 4.605 4.605 4.667 -0.062 RESID 66 (N): C 174.374 174.374 175.240 -0.866 RESID 66 (N): CA 53.354 53.354 55.252 -1.898 RESID 66 (N): CB 37.919 37.919 39.007 -1.088 RESID 66 (N): H 8.602 8.602 8.528 0.074 RESID 67 (Y): N 118.682 118.682 117.888 0.794 RESID 67 (Y): HA 4.528 4.528 4.472 0.056 RESID 67 (Y): C 175.072 175.072 176.480 -1.408 RESID 67 (Y): CA 56.641 56.641 57.810 -1.169 RESID 67 (Y): CB 40.822 40.822 39.218 1.604 RESID 67 (Y): H 7.873 7.873 7.555 0.318 RESID 68 (K): N 121.419 121.419 123.826 -2.407 RESID 68 (K): HA 3.800 3.800 4.269 -0.469 RESID 68 (K): C 174.491 174.491 175.893 -1.402 RESID 68 (K): CA 56.246 56.246 54.952 1.294 RESID 68 (K): CB 32.664 32.664 30.057 2.607 RESID 68 (K): H 7.771 7.771 8.333 -0.562 RESID 69 (V): N 126.113 126.113 122.474 3.639 RESID 69 (V): HA 5.182 5.182 5.106 0.076 RESID 69 (V): C 176.365 176.365 175.623 0.742 RESID 69 (V): CA 60.879 60.879 61.330 -0.451 RESID 69 (V): CB 32.355 32.355 32.376 -0.021 RESID 69 (V): H 8.384 8.384 7.815 0.569 RESID 70 (V): N 120.358 120.358 120.706 -0.348 RESID 70 (V): HA 5.377 5.377 5.137 0.240 RESID 70 (V): C 174.040 174.040 175.097 -1.057 RESID 70 (V): CA 57.849 57.849 59.404 -1.555 RESID 70 (V): CB 36.753 36.753 36.129 0.624 RESID 70 (V): H 9.390 9.390 9.067 0.323 RESID 71 (S): N 114.634 114.634 116.010 -1.376 RESID 71 (S): HA 5.630 5.630 5.658 -0.028 RESID 71 (S): CA 60.584 60.584 55.753 4.831 RESID 71 (S): CB 60.367 60.367 62.528 -2.161 RESID 71 (S): H 8.354 8.354 8.280 0.074 RESID 72 (P): HA 4.136 4.136 4.319 -0.183 RESID 72 (P): C 177.193 177.193 177.661 -0.468 RESID 72 (P): CA 65.062 65.062 65.350 -0.288 RESID 72 (P): CB 32.339 32.339 31.789 0.550 RESID 73 (D): N 115.868 115.868 117.947 -2.079 RESID 73 (D): HA 4.202 4.202 4.301 -0.099 RESID 73 (D): C 175.450 175.450 177.695 -2.245 RESID 73 (D): CA 56.426 56.426 58.461 -2.035 RESID 73 (D): CB 39.355 39.355 39.759 -0.404 RESID 73 (D): H 8.427 8.427 8.576 -0.149 RESID 74 (W): N 121.252 121.252 121.456 -0.204 RESID 74 (W): HA 2.618 2.618 3.460 -0.842 RESID 74 (W): C 178.472 178.472 177.432 1.040 RESID 74 (W): CA 61.015 61.015 61.360 -0.345 RESID 74 (W): CB 28.730 28.730 29.280 -0.550 RESID 74 (W): H 7.833 7.833 7.409 0.424 RESID 75 (I): N 116.185 116.185 118.685 -2.500 RESID 75 (I): HA 3.244 3.244 3.505 -0.261 RESID 75 (I): C 176.728 176.728 177.827 -1.099 RESID 75 (I): CA 62.895 62.895 64.606 -1.711 RESID 75 (I): CB 37.221 37.221 37.076 0.145 RESID 75 (I): H 6.969 6.969 7.280 -0.311 RESID 76 (V): N 117.042 117.042 119.754 -2.712 RESID 76 (V): HA 3.196 3.196 3.417 -0.221 RESID 76 (V): C 178.675 178.675 177.819 0.856 RESID 76 (V): CA 66.945 66.945 67.609 -0.664 RESID 76 (V): CB 32.645 32.645 31.317 1.327 RESID 76 (V): H 7.056 7.056 7.906 -0.850 RESID 77 (D): N 120.009 120.009 118.463 1.546 RESID 77 (D): HA 4.304 4.304 4.354 -0.050 RESID 77 (D): C 178.515 178.515 178.292 0.223 RESID 77 (D): CA 56.998 56.998 57.147 -0.149 RESID 77 (D): CB 38.850 38.850 40.767 -1.917 RESID 77 (D): H 9.171 9.171 7.885 1.286 RESID 78 (S): N 117.973 117.973 116.438 1.535 RESID 78 (S): HA 4.391 4.391 4.109 0.282 RESID 78 (S): C 175.290 175.290 176.205 -0.915 RESID 78 (S): CA 62.948 62.948 62.017 0.932 RESID 78 (S): CB 63.080 63.080 63.137 -0.057 RESID 78 (S): H 7.056 7.056 7.548 -0.492 RESID 79 (V): N 119.889 119.889 121.788 -1.899 RESID 79 (V): HA 2.908 2.908 3.321 -0.413 RESID 79 (V): C 179.169 179.169 177.600 1.569 RESID 79 (V): CA 66.864 66.864 66.070 0.793 RESID 79 (V): CB 30.830 30.830 31.418 -0.588 RESID 79 (V): H 7.596 7.596 7.745 -0.149 RESID 80 (K): N 121.062 121.062 118.652 2.410 RESID 80 (K): HA 3.890 3.890 4.027 -0.137 RESID 80 (K): C 178.806 178.806 178.336 0.470 RESID 80 (K): CA 59.779 59.779 58.875 0.904 RESID 80 (K): CB 32.331 32.331 32.397 -0.066 RESID 80 (K): H 7.946 7.946 7.590 0.356 RESID 81 (E): N 115.870 115.870 116.359 -0.489 RESID 81 (E): HA 4.128 4.128 4.346 -0.218 RESID 81 (E): C 174.912 174.912 176.370 -1.458 RESID 81 (E): CA 56.470 56.470 55.730 0.740 RESID 81 (E): CB 29.613 29.613 29.814 -0.201 RESID 81 (E): H 8.063 8.063 7.635 0.428 RESID 82 (A): N 122.380 122.380 120.093 2.287 RESID 82 (A): HA 3.708 3.708 3.896 -0.188 RESID 82 (A): C 175.711 175.711 175.892 -0.181 RESID 82 (A): CA 52.461 52.461 53.445 -0.984 RESID 82 (A): CB 16.581 16.581 17.208 -0.627 RESID 82 (A): H 7.931 7.931 7.744 0.187 RESID 83 (R): N 115.619 115.619 115.290 0.329 RESID 83 (R): HA 4.190 4.190 4.563 -0.373 RESID 83 (R): C 172.050 172.050 174.024 -1.974 RESID 83 (R): CA 55.162 55.162 53.790 1.372 RESID 83 (R): CB 32.355 32.355 32.715 -0.360 RESID 83 (R): H 8.165 8.165 7.528 0.637 RESID 84 (L): N 120.648 120.648 122.695 -2.047 RESID 84 (L): HA 3.716 3.716 4.331 -0.615 RESID 84 (L): C 176.917 176.917 175.787 1.130 RESID 84 (L): CA 54.985 54.985 53.890 1.095 RESID 84 (L): CB 41.311 41.311 42.278 -0.967 RESID 84 (L): H 8.325 8.325 8.380 -0.055 RESID 85 (L): N 132.955 132.955 129.713 3.242 RESID 85 (L): HA 4.597 4.597 4.922 -0.325 RESID 85 (L): CA 53.648 53.648 51.966 1.682 RESID 85 (L): CB 40.363 40.363 42.904 -2.541 RESID 85 (L): H 7.946 7.946 8.190 -0.244 RESID 86 (P): HA 4.585 4.585 4.511 0.074 RESID 86 (P): C 178.835 178.835 178.155 0.680 RESID 86 (P): CA 63.775 63.775 63.298 0.477 RESID 86 (P): CB 31.549 31.549 31.401 0.148 RESID 87 (W): N 128.323 128.323 126.224 2.099 RESID 87 (W): HA 3.635 3.635 3.654 -0.019 RESID 87 (W): C 177.963 177.963 177.143 0.820 RESID 87 (W): CA 59.553 59.553 59.413 0.140 RESID 87 (W): CB 26.961 26.961 27.574 -0.613 RESID 87 (W): H 8.369 8.369 8.681 -0.312 RESID 88 (Q): N 120.928 120.928 118.421 2.507 RESID 88 (Q): HA 2.905 2.905 3.614 -0.709 RESID 88 (Q): C 178.196 178.196 177.576 0.620 RESID 88 (Q): CA 59.922 59.922 57.696 2.226 RESID 88 (Q): CB 26.460 26.460 27.118 -0.658 RESID 88 (Q): H 8.354 8.354 7.677 0.677 RESID 89 (N): N 116.452 116.452 118.128 -1.676 RESID 89 (N): HA 4.299 4.299 4.406 -0.107 RESID 89 (N): C 174.752 174.752 175.730 -0.978 RESID 89 (N): CA 54.131 54.131 54.650 -0.519 RESID 89 (N): CB 37.361 37.361 38.537 -1.176 RESID 89 (N): H 7.304 7.304 7.629 -0.325 RESID 90 (Y): N 118.336 118.336 115.205 3.131 RESID 90 (Y): HA 4.614 4.614 4.701 -0.087 RESID 90 (Y): C 174.534 174.534 174.730 -0.196 RESID 90 (Y): CA 57.534 57.534 56.326 1.208 RESID 90 (Y): CB 40.153 40.153 39.056 1.097 RESID 90 (Y): H 8.048 8.048 7.561 0.487 RESID 91 (S): N 114.053 114.053 116.768 -2.715 RESID 91 (S): HA 5.015 5.015 4.776 0.239 RESID 91 (S): C 176.205 176.205 175.473 0.732 RESID 91 (S): CA 58.037 58.037 58.657 -0.620 RESID 91 (S): CB 64.342 64.342 63.518 0.824 RESID 91 (S): H 7.012 7.012 7.332 -0.320 RESID 92 (L): N 126.106 126.106 128.637 -2.531 RESID 92 (L): HA 4.605 4.605 4.689 -0.084 RESID 92 (L): C 177.687 177.687 178.414 -0.727 RESID 92 (L): CA 55.405 55.405 54.373 1.032 RESID 92 (L): CB 42.887 42.887 41.158 1.729 RESID 92 (L): H 8.777 8.777 8.640 0.137 RESID 93 (T): N 112.458 112.458 113.309 -0.851 RESID 93 (T): HA 4.489 4.489 4.149 0.340 RESID 93 (T): C 173.851 173.851 175.039 -1.188 RESID 93 (T): CA 61.318 61.318 64.115 -2.797 RESID 93 (T): CB 69.853 69.853 69.305 0.548 RESID 93 (T): H 8.252 8.252 7.600 0.652 N HA C CA CB H RESID 7 (K): ----- 0.297 0.707 -1.707 1.580 ----- RESID 8 (I): -1.796 0.019 1.141 2.066 1.237 -0.141 RESID 9 (F): 1.917 0.145 -1.417 1.055 -0.417 0.800 RESID 10 (K): -1.354 -0.023 0.257 -0.451 0.102 -0.130 RESID 11 (N): 4.222 -0.183 0.589 2.321 -0.853 0.329 RESID 12 (C): -2.631 0.374 1.309 0.302 -0.179 0.617 RESID 13 (V): 2.740 -0.199 0.146 0.681 0.634 0.833 RESID 14 (I): 0.558 0.185 -0.475 0.741 0.467 -0.074 RESID 15 (Y): -2.970 -0.185 -0.770 0.173 1.853 -0.922 RESID 16 (I): -0.493 0.048 -0.356 -0.868 -1.954 -0.029 RESID 17 (N): 2.970 -0.098 -0.406 0.950 1.455 0.552 RESID 18 (G): 1.215 ----- -1.256 0.098 ----- 0.415 RESID 19 (Y): -1.588 -0.117 0.957 0.427 0.068 -0.063 RESID 20 (T): 4.266 -0.339 -0.703 -0.891 2.289 -1.107 RESID 21 (K): -4.703 -0.788 ----- 2.100 1.943 -0.789 RESID 22 (P): ----- 0.155 -1.725 0.509 2.106 ----- RESID 23 (G): -0.460 ----- -3.432 -0.076 ----- -0.089 RESID 24 (R): -5.024 -0.398 -1.868 1.186 0.869 -0.947 RESID 25 (L): 0.058 -0.527 0.636 0.841 0.018 0.190 RESID 26 (Q): -0.435 -0.349 0.775 1.575 -0.491 -0.292 RESID 27 (L): -0.912 0.233 -0.198 -0.320 0.342 0.310 RESID 28 (H): 0.908 -0.191 -0.673 -2.393 0.140 0.532 RESID 29 (E): -3.180 -0.014 -0.125 0.124 0.133 -0.122 RESID 30 (M): 0.547 -0.217 -0.823 2.778 2.876 -0.197 RESID 31 (I): -1.630 -0.235 -0.259 -0.655 0.715 0.304 RESID 32 (V): -3.049 -0.267 1.933 -1.161 0.130 -0.171 RESID 33 (L): 6.242 -0.095 0.457 1.514 2.078 0.144 RESID 34 (H): -2.689 -0.215 0.141 1.008 0.428 -0.318 RESID 35 (G): -2.405 ----- -0.260 1.948 ----- -0.711 RESID 36 (G): -0.630 ----- -1.852 -0.182 ----- 0.433 RESID 37 (K): -5.533 -0.383 -1.290 0.664 0.938 -0.677 RESID 38 (F): 1.064 0.064 -0.612 -1.053 1.036 -0.158 RESID 39 (L): -3.394 -0.159 ----- -1.058 2.363 -0.217 RESID 40 (H): ----- 0.059 -0.265 0.872 1.475 ----- RESID 41 (Y): 0.808 0.159 -0.315 -1.236 1.190 -0.326 RESID 42 (L): 0.372 -0.476 ----- -1.543 -0.448 0.312 RESID 46 (K): ----- -0.433 ----- -0.016 1.099 ----- RESID 47 (T): ----- -0.126 -0.230 -0.230 -0.030 ----- RESID 48 (V): 2.077 -0.546 -0.227 0.895 0.099 0.032 RESID 49 (T): -1.010 -0.011 2.138 1.040 -1.088 1.470 RESID 50 (H): 2.487 -0.345 -0.666 1.780 1.700 -0.433 RESID 51 (I): -0.289 0.037 0.108 -1.144 -2.317 0.718 RESID 52 (V): 1.356 0.232 -0.097 -1.109 0.288 0.149 RESID 53 (A): -2.203 -0.679 -1.646 0.266 -0.062 0.220 RESID 54 (S): -3.112 0.253 -0.082 -0.540 0.720 0.925 RESID 55 (N): 0.623 -0.294 0.096 0.642 0.131 -0.020 RESID 56 (L): -0.349 -0.117 ----- 0.262 -0.363 0.238 RESID 57 (P): ----- 0.032 ----- -0.887 0.097 ----- RESID 58 (L): ----- -0.040 -0.030 0.502 -0.136 ----- RESID 59 (K): -5.044 -0.029 0.711 0.480 0.763 0.442 RESID 60 (K): -1.239 0.115 -2.510 -2.702 0.093 -0.314 RESID 61 (R): 0.252 -0.328 1.024 0.400 -0.368 -0.045 RESID 62 (I): -0.613 0.058 0.167 -0.566 0.123 -0.236 RESID 63 (E): 0.180 -0.045 0.506 0.119 0.202 -0.113 RESID 64 (F): -0.946 0.270 0.786 -1.577 -0.064 0.328 RESID 65 (A): 0.363 -0.103 0.022 1.243 0.135 0.074 RESID 66 (N): -2.267 -0.062 -0.866 -1.898 -1.088 0.074 RESID 67 (Y): 0.794 0.056 -1.408 -1.169 1.604 0.318 RESID 68 (K): -2.407 -0.469 -1.402 1.294 2.607 -0.562 RESID 69 (V): 3.639 0.076 0.742 -0.451 -0.021 0.569 RESID 70 (V): -0.348 0.240 -1.057 -1.555 0.624 0.323 RESID 71 (S): -1.376 -0.028 ----- 4.831 -2.161 0.074 RESID 72 (P): ----- -0.183 -0.468 -0.288 0.550 ----- RESID 73 (D): -2.079 -0.099 -2.245 -2.035 -0.404 -0.149 RESID 74 (W): -0.204 -0.842 1.040 -0.345 -0.550 0.424 RESID 75 (I): -2.500 -0.261 -1.099 -1.711 0.145 -0.311 RESID 76 (V): -2.712 -0.221 0.856 -0.664 1.327 -0.850 RESID 77 (D): 1.546 -0.050 0.223 -0.149 -1.917 1.286 RESID 78 (S): 1.535 0.282 -0.915 0.932 -0.057 -0.492 RESID 79 (V): -1.899 -0.413 1.569 0.793 -0.588 -0.149 RESID 80 (K): 2.410 -0.137 0.470 0.904 -0.066 0.356 RESID 81 (E): -0.489 -0.218 -1.458 0.740 -0.201 0.428 RESID 82 (A): 2.287 -0.188 -0.181 -0.984 -0.627 0.187 RESID 83 (R): 0.329 -0.373 -1.974 1.372 -0.360 0.637 RESID 84 (L): -2.047 -0.615 1.130 1.095 -0.967 -0.055 RESID 85 (L): 3.242 -0.325 ----- 1.682 -2.541 -0.244 RESID 86 (P): ----- 0.074 0.680 0.477 0.148 ----- RESID 87 (W): 2.099 -0.019 0.820 0.140 -0.613 -0.312 RESID 88 (Q): 2.507 -0.709 0.620 2.226 -0.658 0.677 RESID 89 (N): -1.676 -0.107 -0.978 -0.519 -1.176 -0.325 RESID 90 (Y): 3.131 -0.087 -0.196 1.208 1.097 0.487 RESID 91 (S): -2.715 0.239 0.732 -0.620 0.824 -0.320 RESID 92 (L): -2.531 -0.084 -0.727 1.032 1.729 0.137 RESID 93 (T): -0.851 0.340 -1.188 -2.797 0.548 0.652 DATA CS_STAT_INFO N RMS: 2.377 ppm Count: 75 Average Difference: 0.361 +/- 2.365 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 89 Average Difference: 0.114 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 76 Average Difference: 0.227 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 85 Average Difference: -0.155 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 81 Average Difference: -0.276 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 75 Average Difference: -0.061 +/- 0.497 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.531 -0.749 RESID 4 (Q): CA 56.878 56.878 56.119 0.759 RESID 4 (Q): CB 29.441 29.441 28.805 0.636 RESID 7 (K): HA 4.554 4.554 4.542 0.012 RESID 7 (K): C 178.298 178.298 178.107 0.191 RESID 7 (K): CA 54.750 54.750 56.302 -1.552 RESID 7 (K): CB 32.593 32.593 32.146 0.447 RESID 8 (I): N 119.676 119.676 121.394 -1.718 RESID 8 (I): HA 3.584 3.584 3.520 0.064 RESID 8 (I): C 177.164 177.164 175.848 1.316 RESID 8 (I): CA 65.912 65.912 64.073 1.839 RESID 8 (I): CB 38.974 38.974 37.763 1.211 RESID 8 (I): H 7.633 7.633 7.504 0.129 RESID 9 (F): N 113.639 113.639 111.418 2.221 RESID 9 (F): HA 4.912 4.912 4.725 0.187 RESID 9 (F): C 174.520 174.520 176.393 -1.873 RESID 9 (F): CA 57.039 57.039 56.370 0.669 RESID 9 (F): CB 37.714 37.714 38.593 -0.879 RESID 9 (F): H 8.403 8.403 7.486 0.917 RESID 10 (K): N 120.104 120.104 123.413 -3.309 RESID 10 (K): HA 4.143 4.143 4.370 -0.227 RESID 10 (K): C 177.600 177.600 177.559 0.041 RESID 10 (K): CA 58.508 58.508 58.402 0.106 RESID 10 (K): CB 32.440 32.440 32.513 -0.073 RESID 10 (K): H 7.328 7.328 7.529 -0.201 RESID 11 (N): N 116.960 116.960 114.862 2.098 RESID 11 (N): HA 4.545 4.545 4.769 -0.224 RESID 11 (N): C 175.566 175.566 175.346 0.220 RESID 11 (N): CA 55.479 55.479 52.787 2.692 RESID 11 (N): CB 37.528 37.528 38.455 -0.927 RESID 11 (N): H 8.984 8.984 8.742 0.242 RESID 12 (C): N 118.344 118.344 120.625 -2.281 RESID 12 (C): HA 5.126 5.126 4.669 0.457 RESID 12 (C): C 175.014 175.014 173.279 1.735 RESID 12 (C): CA 59.549 59.549 58.464 1.085 RESID 12 (C): CB 29.319 29.319 31.223 -1.904 RESID 12 (C): H 8.460 8.460 7.807 0.653 RESID 13 (V): N 128.765 128.765 124.988 3.777 RESID 13 (V): HA 4.389 4.389 4.540 -0.151 RESID 13 (V): C 174.912 174.912 174.931 -0.019 RESID 13 (V): CA 62.294 62.294 61.716 0.578 RESID 13 (V): CB 33.468 33.468 32.649 0.819 RESID 13 (V): H 9.878 9.878 8.999 0.879 RESID 14 (I): N 128.270 128.270 127.442 0.828 RESID 14 (I): HA 5.200 5.200 4.995 0.205 RESID 14 (I): C 174.098 174.098 175.064 -0.966 RESID 14 (I): CA 60.304 60.304 59.861 0.444 RESID 14 (I): CB 41.544 41.544 40.489 1.054 RESID 14 (I): H 8.841 8.841 8.616 0.225 RESID 15 (Y): N 125.475 125.475 129.989 -4.514 RESID 15 (Y): HA 5.109 5.109 5.222 -0.113 RESID 15 (Y): C 173.023 173.023 174.178 -1.155 RESID 15 (Y): CA 55.886 55.886 55.792 0.094 RESID 15 (Y): CB 42.813 42.813 39.858 2.955 RESID 15 (Y): H 8.023 8.023 9.081 -1.058 RESID 16 (I): N 128.262 128.262 129.598 -1.336 RESID 16 (I): HA 4.367 4.367 4.092 0.275 RESID 16 (I): C 173.895 173.895 174.784 -0.889 RESID 16 (I): CA 59.688 59.688 61.383 -1.696 RESID 16 (I): CB 36.912 36.912 38.067 -1.155 RESID 16 (I): H 8.708 8.708 8.366 0.342 RESID 17 (N): N 126.842 126.842 125.133 1.709 RESID 17 (N): HA 4.661 4.661 4.585 0.076 RESID 17 (N): C 174.171 174.171 174.612 -0.441 RESID 17 (N): CA 52.887 52.887 51.748 1.139 RESID 17 (N): CB 42.944 42.944 41.234 1.710 RESID 17 (N): H 8.974 8.974 8.534 0.440 RESID 18 (G): N 113.508 113.508 112.864 0.644 RESID 18 (G): C 172.529 172.529 173.633 -1.104 RESID 18 (G): CA 45.185 45.185 44.717 0.468 RESID 18 (G): H 8.727 8.727 8.061 0.666 RESID 19 (Y): N 121.021 121.021 121.134 -0.113 RESID 19 (Y): HA 4.450 4.450 4.410 0.040 RESID 19 (Y): C 176.147 176.147 175.693 0.454 RESID 19 (Y): CA 58.982 58.982 58.594 0.388 RESID 19 (Y): CB 38.701 38.701 38.308 0.393 RESID 19 (Y): H 8.651 8.651 8.408 0.243 RESID 20 (T): N 117.677 117.677 115.281 2.396 RESID 20 (T): HA 4.279 4.279 4.642 -0.363 RESID 20 (T): C 171.803 171.803 173.705 -1.902 RESID 20 (T): CA 59.986 59.986 60.013 -0.027 RESID 20 (T): CB 73.362 73.362 70.955 2.407 RESID 20 (T): H 7.242 7.242 7.961 -0.719 RESID 21 (K): N 120.592 120.592 123.071 -2.479 RESID 21 (K): HA 4.047 4.047 4.687 -0.640 RESID 21 (K): CA 54.030 54.030 52.917 1.113 RESID 21 (K): CB 34.826 34.826 32.653 2.173 RESID 21 (K): H 7.718 7.718 8.467 -0.749 RESID 22 (P): HA 4.590 4.590 4.483 0.107 RESID 22 (P): C 175.043 175.043 176.643 -1.600 RESID 22 (P): CA 62.948 62.948 62.220 0.728 RESID 22 (P): CB 34.540 34.540 32.833 1.707 RESID 23 (G): N 105.352 105.352 106.426 -1.074 RESID 23 (G): C 172.762 172.762 175.854 -3.092 RESID 23 (G): CA 44.880 44.880 44.569 0.311 RESID 23 (G): H 8.356 8.356 8.578 -0.222 RESID 24 (R): N 119.274 119.274 122.480 -3.206 RESID 24 (R): HA 3.275 3.275 3.623 -0.348 RESID 24 (R): C 176.263 176.263 178.039 -1.776 RESID 24 (R): CA 59.920 59.920 58.804 1.116 RESID 24 (R): CB 30.331 30.331 29.483 0.848 RESID 24 (R): H 7.813 7.813 8.636 -0.823 RESID 25 (L): N 116.403 116.403 115.670 0.733 RESID 25 (L): HA 3.690 3.690 4.420 -0.730 RESID 25 (L): C 179.562 179.562 178.924 0.638 RESID 25 (L): CA 58.391 58.391 57.385 1.006 RESID 25 (L): CB 40.844 40.844 40.824 0.020 RESID 25 (L): H 8.156 8.156 7.951 0.205 RESID 26 (Q): N 118.294 118.294 118.907 -0.613 RESID 26 (Q): HA 3.966 3.966 4.117 -0.151 RESID 26 (Q): C 179.358 179.358 178.543 0.815 RESID 26 (Q): CA 59.322 59.322 58.050 1.272 RESID 26 (Q): CB 28.057 28.057 28.387 -0.330 RESID 26 (Q): H 7.423 7.423 7.497 -0.074 RESID 27 (L): N 119.419 119.419 120.177 -0.758 RESID 27 (L): HA 3.928 3.928 3.734 0.194 RESID 27 (L): C 178.777 178.777 178.871 -0.094 RESID 27 (L): CA 58.024 58.024 58.242 -0.219 RESID 27 (L): CB 41.890 41.890 41.593 0.297 RESID 27 (L): H 8.127 8.127 8.203 -0.076 RESID 28 (H): N 118.332 118.332 117.938 0.394 RESID 28 (H): HA 3.742 3.742 3.933 -0.191 RESID 28 (H): C 177.121 177.121 177.841 -0.720 RESID 28 (H): CA 57.798 57.798 59.671 -1.873 RESID 28 (H): CB 29.441 29.441 29.418 0.023 RESID 28 (H): H 8.727 8.727 8.115 0.612 RESID 29 (E): N 116.699 116.699 119.037 -2.338 RESID 29 (E): HA 3.978 3.978 4.050 -0.072 RESID 29 (E): C 178.951 178.951 179.095 -0.144 RESID 29 (E): CA 59.276 59.276 59.013 0.263 RESID 29 (E): CB 29.684 29.684 29.214 0.470 RESID 29 (E): H 7.518 7.518 7.701 -0.183 RESID 30 (M): N 118.090 118.090 118.089 0.001 RESID 30 (M): HA 4.055 4.055 4.248 -0.193 RESID 30 (M): C 177.992 177.992 179.170 -1.178 RESID 30 (M): CA 60.040 60.040 57.762 2.278 RESID 30 (M): CB 34.522 34.522 32.024 2.498 RESID 30 (M): H 7.766 7.766 7.748 0.018 RESID 31 (I): N 118.458 118.458 119.858 -1.400 RESID 31 (I): HA 3.252 3.252 3.360 -0.108 RESID 31 (I): C 178.007 178.007 178.440 -0.433 RESID 31 (I): CA 64.891 64.891 65.304 -0.413 RESID 31 (I): CB 38.182 38.182 37.659 0.523 RESID 31 (I): H 8.337 8.337 8.301 0.036 RESID 32 (V): N 117.878 117.878 120.176 -2.298 RESID 32 (V): HA 4.003 4.003 4.253 -0.250 RESID 32 (V): C 180.884 180.884 178.758 2.126 RESID 32 (V): CA 65.376 65.376 66.376 -1.000 RESID 32 (V): CB 31.997 31.997 31.797 0.200 RESID 32 (V): H 7.888 7.888 8.054 -0.166 RESID 33 (L): N 123.609 123.609 118.687 4.922 RESID 33 (L): HA 4.073 4.073 4.066 0.007 RESID 33 (L): C 177.498 177.498 177.858 -0.360 RESID 33 (L): CA 57.662 57.662 57.281 0.381 RESID 33 (L): CB 42.290 42.290 40.696 1.594 RESID 33 (L): H 8.281 8.281 7.661 0.620 RESID 34 (H): N 113.272 113.272 114.813 -1.541 RESID 34 (H): HA 4.715 4.715 4.782 -0.067 RESID 34 (H): C 175.464 175.464 175.486 -0.022 RESID 34 (H): CA 56.396 56.396 55.504 0.892 RESID 34 (H): CB 29.768 29.768 29.368 0.400 RESID 34 (H): H 7.319 7.319 7.620 -0.301 RESID 35 (G): N 104.307 104.307 106.649 -2.342 RESID 35 (G): C 174.985 174.985 175.155 -0.170 RESID 35 (G): CA 47.314 47.314 45.217 2.097 RESID 35 (G): H 7.392 7.392 7.959 -0.567 RESID 36 (G): N 108.630 108.630 109.191 -0.561 RESID 36 (G): C 171.701 171.701 174.040 -2.339 RESID 36 (G): CA 44.392 44.392 44.743 -0.351 RESID 36 (G): H 8.763 8.763 8.158 0.605 RESID 37 (K): N 115.119 115.119 123.122 -8.003 RESID 37 (K): HA 4.614 4.614 4.954 -0.340 RESID 37 (K): C 174.302 174.302 175.611 -1.309 RESID 37 (K): CA 54.319 54.319 54.261 0.058 RESID 37 (K): CB 37.250 37.250 35.306 1.944 RESID 37 (K): H 7.406 7.406 8.089 -0.683 RESID 38 (F): N 117.196 117.196 118.919 -1.723 RESID 38 (F): HA 5.888 5.888 5.492 0.396 RESID 38 (F): C 173.604 173.604 174.262 -0.658 RESID 38 (F): CA 54.852 54.852 55.284 -0.432 RESID 38 (F): CB 43.379 43.379 41.900 1.480 RESID 38 (F): H 7.844 7.844 8.373 -0.529 RESID 39 (L): N 119.576 119.576 124.096 -4.520 RESID 39 (L): HA 4.604 4.604 4.778 -0.174 RESID 39 (L): CA 52.661 52.661 53.431 -0.770 RESID 39 (L): CB 45.901 45.901 44.127 1.774 RESID 39 (L): H 8.223 8.223 8.591 -0.368 RESID 40 (H): HA 4.639 4.639 4.509 0.130 RESID 40 (H): C 174.694 174.694 174.525 0.169 RESID 40 (H): CA 58.670 58.670 57.830 0.841 RESID 40 (H): CB 31.890 31.890 30.541 1.349 RESID 41 (Y): N 115.005 115.005 118.093 -3.088 RESID 41 (Y): HA 4.660 4.660 4.327 0.333 RESID 41 (Y): C 173.023 173.023 173.310 -0.287 RESID 41 (Y): CA 55.898 55.898 57.174 -1.276 RESID 41 (Y): CB 40.313 40.313 39.712 0.601 RESID 41 (Y): H 7.363 7.363 7.375 -0.012 RESID 42 (L): N 121.687 121.687 125.343 -3.656 RESID 42 (L): HA 3.888 3.888 4.298 -0.410 RESID 42 (L): CA 54.041 54.041 54.295 -0.255 RESID 42 (L): CB 41.096 41.096 42.780 -1.684 RESID 42 (L): H 8.252 8.252 7.360 0.892 RESID 46 (K): HA 4.234 4.234 4.354 -0.120 RESID 46 (K): CA 56.885 56.885 56.851 0.034 RESID 46 (K): CB 32.542 32.542 31.118 1.424 RESID 47 (T): HA 4.168 4.168 4.441 -0.273 RESID 47 (T): C 174.186 174.186 173.922 0.264 RESID 47 (T): CA 62.706 62.706 62.045 0.661 RESID 47 (T): CB 69.762 69.762 69.911 -0.149 RESID 48 (V): N 123.218 123.218 121.288 1.930 RESID 48 (V): HA 3.843 3.843 4.542 -0.699 RESID 48 (V): C 174.985 174.985 174.825 0.160 RESID 48 (V): CA 62.146 62.146 60.167 1.979 RESID 48 (V): CB 33.167 33.167 34.833 -1.666 RESID 48 (V): H 7.771 7.771 7.365 0.406 RESID 49 (T): N 116.982 116.982 118.032 -1.050 RESID 49 (T): HA 4.319 4.319 4.368 -0.049 RESID 49 (T): C 176.118 176.118 173.880 2.238 RESID 49 (T): CA 62.831 62.831 62.382 0.449 RESID 49 (T): CB 69.114 69.114 70.292 -1.178 RESID 49 (T): H 9.798 9.798 8.401 1.397 RESID 50 (H): N 121.799 121.799 120.138 1.661 RESID 50 (H): HA 4.916 4.916 5.257 -0.341 RESID 50 (H): C 172.849 172.849 173.434 -0.585 RESID 50 (H): CA 56.654 56.654 55.016 1.638 RESID 50 (H): CB 34.649 34.649 32.459 2.190 RESID 50 (H): H 7.596 7.596 7.956 -0.360 RESID 51 (I): N 123.013 123.013 125.061 -2.048 RESID 51 (I): HA 4.980 4.980 4.843 0.137 RESID 51 (I): C 174.505 174.505 174.714 -0.209 RESID 51 (I): CA 58.967 58.967 60.144 -1.177 RESID 51 (I): CB 39.153 39.153 40.127 -0.974 RESID 51 (I): H 8.996 8.996 8.331 0.665 RESID 52 (V): N 127.413 127.413 128.420 -1.007 RESID 52 (V): HA 5.302 5.302 4.664 0.638 RESID 52 (V): C 174.084 174.084 174.529 -0.445 RESID 52 (V): CA 59.207 59.207 61.228 -2.021 RESID 52 (V): CB 33.259 33.259 31.601 1.658 RESID 52 (V): H 8.821 8.821 8.247 0.574 RESID 53 (A): N 127.601 127.601 129.842 -2.241 RESID 53 (A): HA 4.622 4.622 5.111 -0.489 RESID 53 (A): C 174.680 174.680 176.297 -1.617 RESID 53 (A): CA 50.910 50.910 50.651 0.259 RESID 53 (A): CB 23.160 23.160 22.769 0.391 RESID 53 (A): H 8.967 8.967 8.504 0.463 RESID 54 (S): N 113.005 113.005 115.829 -2.824 RESID 54 (S): HA 4.657 4.657 4.446 0.211 RESID 54 (S): C 174.229 174.229 174.285 -0.056 RESID 54 (S): CA 59.671 59.671 59.080 0.591 RESID 54 (S): CB 64.852 64.852 63.770 1.082 RESID 54 (S): H 9.303 9.303 8.785 0.518 RESID 55 (N): N 117.475 117.475 119.475 -2.000 RESID 55 (N): HA 4.601 4.601 4.859 -0.258 RESID 55 (N): C 173.052 173.052 173.285 -0.233 RESID 55 (N): CA 53.125 53.125 52.842 0.283 RESID 55 (N): CB 40.610 40.610 39.800 0.810 RESID 55 (N): H 7.917 7.917 8.215 -0.298 RESID 56 (L): N 122.146 122.146 126.273 -4.127 RESID 56 (L): HA 4.800 4.800 4.936 -0.136 RESID 56 (L): CA 51.905 51.905 51.227 0.678 RESID 56 (L): CB 44.592 44.592 44.528 0.064 RESID 56 (L): H 8.792 8.792 8.519 0.273 RESID 57 (P): HA 4.565 4.565 4.729 -0.164 RESID 57 (P): CA 62.190 62.190 62.580 -0.390 RESID 57 (P): CB 32.499 32.499 32.992 -0.493 RESID 58 (L): HA 3.920 3.920 4.002 -0.082 RESID 58 (L): C 178.806 178.806 178.686 0.120 RESID 58 (L): CA 59.172 59.172 58.177 0.995 RESID 58 (L): CB 41.589 41.589 41.466 0.123 RESID 59 (K): N 115.039 115.039 119.912 -4.873 RESID 59 (K): HA 3.972 3.972 4.027 -0.055 RESID 59 (K): C 179.053 179.053 178.941 0.112 RESID 59 (K): CA 59.524 59.524 58.979 0.545 RESID 59 (K): CB 32.411 32.411 31.374 1.037 RESID 59 (K): H 8.763 8.763 8.444 0.319 RESID 60 (K): N 116.433 116.433 118.408 -1.975 RESID 60 (K): HA 3.960 3.960 3.864 0.096 RESID 60 (K): C 176.874 176.874 179.218 -2.344 RESID 60 (K): CA 55.721 55.721 57.288 -1.567 RESID 60 (K): CB 31.933 31.933 31.747 0.186 RESID 60 (K): H 7.158 7.158 7.561 -0.403 RESID 61 (R): N 120.369 120.369 120.741 -0.372 RESID 61 (R): HA 3.824 3.824 4.168 -0.344 RESID 61 (R): C 179.213 179.213 178.033 1.180 RESID 61 (R): CA 59.814 59.814 58.703 1.111 RESID 61 (R): CB 29.870 29.870 29.610 0.260 RESID 61 (R): H 7.902 7.902 7.951 -0.049 RESID 62 (I): N 117.956 117.956 117.377 0.579 RESID 62 (I): HA 3.808 3.808 3.771 0.037 RESID 62 (I): C 178.966 178.966 178.339 0.627 RESID 62 (I): CA 64.162 64.162 64.685 -0.523 RESID 62 (I): CB 38.019 38.019 37.926 0.093 RESID 62 (I): H 7.727 7.727 7.670 0.057 RESID 63 (E): N 121.877 121.877 121.377 0.500 RESID 63 (E): HA 3.950 3.950 3.959 -0.009 RESID 63 (E): C 178.792 178.792 177.192 1.600 RESID 63 (E): CA 59.302 59.302 58.940 0.362 RESID 63 (E): CB 29.822 29.822 29.703 0.119 RESID 63 (E): H 7.713 7.713 7.646 0.067 RESID 64 (F): N 115.684 115.684 115.760 -0.076 RESID 64 (F): HA 5.078 5.078 4.842 0.236 RESID 64 (F): C 175.886 175.886 175.394 0.492 RESID 64 (F): CA 53.859 53.859 55.191 -1.332 RESID 64 (F): CB 37.431 37.431 38.399 -0.968 RESID 64 (F): H 8.077 8.077 7.696 0.381 RESID 65 (A): N 122.616 122.616 124.507 -1.891 RESID 65 (A): HA 4.164 4.164 4.271 -0.107 RESID 65 (A): C 178.356 178.356 178.476 -0.120 RESID 65 (A): CA 55.421 55.421 54.944 0.478 RESID 65 (A): CB 19.243 19.243 19.047 0.196 RESID 65 (A): H 7.290 7.290 7.243 0.047 RESID 66 (N): N 112.567 112.567 115.427 -2.860 RESID 66 (N): HA 4.605 4.605 4.542 0.063 RESID 66 (N): C 174.374 174.374 174.941 -0.567 RESID 66 (N): CA 53.354 53.354 54.442 -1.088 RESID 66 (N): CB 37.919 37.919 38.448 -0.529 RESID 66 (N): H 8.602 8.602 8.779 -0.177 RESID 67 (Y): N 118.682 118.682 117.181 1.501 RESID 67 (Y): HA 4.528 4.528 4.272 0.256 RESID 67 (Y): C 175.072 175.072 175.681 -0.609 RESID 67 (Y): CA 56.641 56.641 57.785 -1.144 RESID 67 (Y): CB 40.822 40.822 38.652 2.170 RESID 67 (Y): H 7.873 7.873 7.727 0.146 RESID 68 (K): N 121.419 121.419 123.221 -1.802 RESID 68 (K): HA 3.800 3.800 4.111 -0.311 RESID 68 (K): C 174.491 174.491 175.694 -1.203 RESID 68 (K): CA 56.246 56.246 54.662 1.584 RESID 68 (K): CB 32.664 32.664 30.062 2.602 RESID 68 (K): H 7.771 7.771 8.358 -0.587 RESID 69 (V): N 126.113 126.113 125.926 0.187 RESID 69 (V): HA 5.182 5.182 4.834 0.348 RESID 69 (V): C 176.365 176.365 175.975 0.390 RESID 69 (V): CA 60.879 60.879 62.973 -2.094 RESID 69 (V): CB 32.355 32.355 32.131 0.224 RESID 69 (V): H 8.384 8.384 7.796 0.588 RESID 70 (V): N 120.358 120.358 122.883 -2.525 RESID 70 (V): HA 5.377 5.377 5.064 0.313 RESID 70 (V): C 174.040 174.040 174.937 -0.897 RESID 70 (V): CA 57.849 57.849 59.110 -1.261 RESID 70 (V): CB 36.753 36.753 35.914 0.839 RESID 70 (V): H 9.390 9.390 8.869 0.521 RESID 71 (S): N 114.634 114.634 116.277 -1.643 RESID 71 (S): HA 5.630 5.630 5.469 0.161 RESID 71 (S): CA 60.584 60.584 55.700 4.884 RESID 71 (S): CB 60.367 60.367 62.713 -2.346 RESID 71 (S): H 8.354 8.354 8.126 0.228 RESID 72 (P): HA 4.136 4.136 4.309 -0.173 RESID 72 (P): C 177.193 177.193 177.634 -0.441 RESID 72 (P): CA 65.062 65.062 65.515 -0.453 RESID 72 (P): CB 32.339 32.339 31.839 0.500 RESID 73 (D): N 115.868 115.868 118.435 -2.567 RESID 73 (D): HA 4.202 4.202 4.388 -0.186 RESID 73 (D): C 175.450 175.450 177.809 -2.359 RESID 73 (D): CA 56.426 56.426 58.018 -1.592 RESID 73 (D): CB 39.355 39.355 40.033 -0.679 RESID 73 (D): H 8.427 8.427 8.494 -0.067 RESID 74 (W): N 121.252 121.252 121.685 -0.433 RESID 74 (W): HA 2.618 2.618 3.205 -0.587 RESID 74 (W): C 178.472 178.472 177.253 1.219 RESID 74 (W): CA 61.015 61.015 61.475 -0.460 RESID 74 (W): CB 28.730 28.730 29.236 -0.506 RESID 74 (W): H 7.833 7.833 7.535 0.298 RESID 75 (I): N 116.185 116.185 118.989 -2.804 RESID 75 (I): HA 3.244 3.244 3.732 -0.488 RESID 75 (I): C 176.728 176.728 178.115 -1.387 RESID 75 (I): CA 62.895 62.895 63.954 -1.059 RESID 75 (I): CB 37.221 37.221 37.916 -0.695 RESID 75 (I): H 6.969 6.969 7.358 -0.389 RESID 76 (V): N 117.042 117.042 120.418 -3.376 RESID 76 (V): HA 3.196 3.196 3.426 -0.230 RESID 76 (V): C 178.675 178.675 177.796 0.879 RESID 76 (V): CA 66.945 66.945 67.060 -0.115 RESID 76 (V): CB 32.645 32.645 31.468 1.177 RESID 76 (V): H 7.056 7.056 7.535 -0.479 RESID 77 (D): N 120.009 120.009 118.021 1.988 RESID 77 (D): HA 4.304 4.304 4.351 -0.047 RESID 77 (D): C 178.515 178.515 178.175 0.340 RESID 77 (D): CA 56.998 56.998 57.247 -0.249 RESID 77 (D): CB 38.850 38.850 41.149 -2.299 RESID 77 (D): H 9.171 9.171 8.000 1.171 RESID 78 (S): N 117.973 117.973 115.719 2.254 RESID 78 (S): HA 4.391 4.391 4.042 0.349 RESID 78 (S): C 175.290 175.290 176.373 -1.083 RESID 78 (S): CA 62.948 62.948 61.627 1.321 RESID 78 (S): CB 63.080 63.080 62.948 0.132 RESID 78 (S): H 7.056 7.056 7.485 -0.429 RESID 79 (V): N 119.889 119.889 122.905 -3.016 RESID 79 (V): HA 2.908 2.908 3.476 -0.568 RESID 79 (V): C 179.169 179.169 177.941 1.228 RESID 79 (V): CA 66.864 66.864 66.184 0.680 RESID 79 (V): CB 30.830 30.830 31.248 -0.418 RESID 79 (V): H 7.596 7.596 7.620 -0.024 RESID 80 (K): N 121.062 121.062 119.285 1.777 RESID 80 (K): HA 3.890 3.890 4.001 -0.111 RESID 80 (K): C 178.806 178.806 178.611 0.195 RESID 80 (K): CA 59.779 59.779 59.081 0.697 RESID 80 (K): CB 32.331 32.331 32.251 0.080 RESID 80 (K): H 7.946 7.946 7.355 0.591 RESID 81 (E): N 115.870 115.870 116.519 -0.649 RESID 81 (E): HA 4.128 4.128 4.310 -0.182 RESID 81 (E): C 174.912 174.912 176.587 -1.675 RESID 81 (E): CA 56.470 56.470 55.888 0.582 RESID 81 (E): CB 29.613 29.613 29.521 0.092 RESID 81 (E): H 8.063 8.063 7.821 0.242 RESID 82 (A): N 122.380 122.380 120.514 1.866 RESID 82 (A): HA 3.708 3.708 3.847 -0.139 RESID 82 (A): C 175.711 175.711 176.191 -0.480 RESID 82 (A): CA 52.461 52.461 53.369 -0.908 RESID 82 (A): CB 16.581 16.581 17.289 -0.708 RESID 82 (A): H 7.931 7.931 7.761 0.170 RESID 83 (R): N 115.619 115.619 114.930 0.689 RESID 83 (R): HA 4.190 4.190 4.606 -0.416 RESID 83 (R): C 172.050 172.050 173.893 -1.843 RESID 83 (R): CA 55.162 55.162 53.834 1.327 RESID 83 (R): CB 32.355 32.355 32.553 -0.198 RESID 83 (R): H 8.165 8.165 7.580 0.585 RESID 84 (L): N 120.648 120.648 121.858 -1.210 RESID 84 (L): HA 3.716 3.716 4.270 -0.554 RESID 84 (L): C 176.917 176.917 175.876 1.041 RESID 84 (L): CA 54.985 54.985 53.377 1.607 RESID 84 (L): CB 41.311 41.311 42.562 -1.250 RESID 84 (L): H 8.325 8.325 8.370 -0.045 RESID 85 (L): N 132.955 132.955 129.582 3.373 RESID 85 (L): HA 4.597 4.597 4.968 -0.371 RESID 85 (L): CA 53.648 53.648 51.517 2.131 RESID 85 (L): CB 40.363 40.363 42.753 -2.390 RESID 85 (L): H 7.946 7.946 8.366 -0.420 RESID 86 (P): HA 4.585 4.585 4.765 -0.180 RESID 86 (P): C 178.835 178.835 178.349 0.486 RESID 86 (P): CA 63.775 63.775 63.025 0.750 RESID 86 (P): CB 31.549 31.549 32.440 -0.891 RESID 87 (W): N 128.323 128.323 124.050 4.273 RESID 87 (W): HA 3.635 3.635 3.896 -0.261 RESID 87 (W): C 177.963 177.963 177.005 0.958 RESID 87 (W): CA 59.553 59.553 59.881 -0.328 RESID 87 (W): CB 26.961 26.961 27.814 -0.853 RESID 87 (W): H 8.369 8.369 8.801 -0.432 RESID 88 (Q): N 120.928 120.928 118.649 2.279 RESID 88 (Q): HA 2.905 2.905 3.366 -0.461 RESID 88 (Q): C 178.196 178.196 177.532 0.664 RESID 88 (Q): CA 59.922 59.922 57.839 2.083 RESID 88 (Q): CB 26.460 26.460 27.251 -0.791 RESID 88 (Q): H 8.354 8.354 7.852 0.502 RESID 89 (N): N 116.452 116.452 118.208 -1.756 RESID 89 (N): HA 4.299 4.299 4.435 -0.136 RESID 89 (N): C 174.752 174.752 176.303 -1.551 RESID 89 (N): CA 54.131 54.131 55.423 -1.292 RESID 89 (N): CB 37.361 37.361 38.706 -1.345 RESID 89 (N): H 7.304 7.304 7.726 -0.422 RESID 90 (Y): N 118.336 118.336 116.163 2.173 RESID 90 (Y): HA 4.614 4.614 4.611 0.003 RESID 90 (Y): C 174.534 174.534 175.179 -0.645 RESID 90 (Y): CA 57.534 57.534 56.946 0.588 RESID 90 (Y): CB 40.153 40.153 38.739 1.414 RESID 90 (Y): H 8.048 8.048 7.733 0.315 RESID 91 (S): N 114.053 114.053 116.387 -2.334 RESID 91 (S): HA 5.015 5.015 4.725 0.290 RESID 91 (S): C 176.205 176.205 175.307 0.898 RESID 91 (S): CA 58.037 58.037 58.165 -0.128 RESID 91 (S): CB 64.342 64.342 63.159 1.183 RESID 91 (S): H 7.012 7.012 7.747 -0.735 RESID 92 (L): N 126.106 126.106 128.993 -2.887 RESID 92 (L): HA 4.605 4.605 4.398 0.207 RESID 92 (L): C 177.687 177.687 178.545 -0.858 RESID 92 (L): CA 55.405 55.405 56.506 -1.101 RESID 92 (L): CB 42.887 42.887 42.236 0.651 RESID 92 (L): H 8.777 8.777 8.797 -0.020 RESID 93 (T): N 112.458 112.458 113.666 -1.208 RESID 93 (T): HA 4.489 4.489 4.052 0.437 RESID 93 (T): C 173.851 173.851 175.627 -1.776 RESID 93 (T): CA 61.318 61.318 65.657 -4.339 RESID 93 (T): CB 69.853 69.853 68.940 0.913 RESID 93 (T): H 8.252 8.252 7.905 0.347 N HA C CA CB H RESID 7 (K): ----- 0.012 0.191 -1.552 0.447 ----- RESID 8 (I): -1.718 0.064 1.316 1.839 1.211 0.129 RESID 9 (F): 2.221 0.187 -1.873 0.669 -0.879 0.917 RESID 10 (K): -3.309 -0.227 0.041 0.106 -0.073 -0.201 RESID 11 (N): 2.098 -0.224 0.220 2.692 -0.927 0.242 RESID 12 (C): -2.281 0.457 1.735 1.085 -1.904 0.653 RESID 13 (V): 3.777 -0.151 -0.019 0.578 0.819 0.879 RESID 14 (I): 0.828 0.205 -0.966 0.444 1.054 0.225 RESID 15 (Y): -4.514 -0.113 -1.155 0.094 2.955 -1.058 RESID 16 (I): -1.336 0.275 -0.889 -1.696 -1.155 0.342 RESID 17 (N): 1.709 0.076 -0.441 1.139 1.710 0.440 RESID 18 (G): 0.644 ----- -1.104 0.468 ----- 0.666 RESID 19 (Y): -0.113 0.040 0.454 0.388 0.393 0.243 RESID 20 (T): 2.396 -0.363 -1.902 -0.027 2.407 -0.719 RESID 21 (K): -2.479 -0.640 ----- 1.113 2.173 -0.749 RESID 22 (P): ----- 0.107 -1.600 0.728 1.707 ----- RESID 23 (G): -1.074 ----- -3.092 0.311 ----- -0.222 RESID 24 (R): -3.206 -0.348 -1.776 1.116 0.848 -0.823 RESID 25 (L): 0.733 -0.730 0.638 1.006 0.020 0.205 RESID 26 (Q): -0.613 -0.151 0.815 1.272 -0.330 -0.074 RESID 27 (L): -0.758 0.194 -0.094 -0.219 0.297 -0.076 RESID 28 (H): 0.394 -0.191 -0.720 -1.873 0.023 0.612 RESID 29 (E): -2.338 -0.072 -0.144 0.263 0.470 -0.183 RESID 30 (M): 0.001 -0.193 -1.178 2.278 2.498 0.018 RESID 31 (I): -1.400 -0.108 -0.433 -0.413 0.523 0.036 RESID 32 (V): -2.298 -0.250 2.126 -1.000 0.200 -0.166 RESID 33 (L): 4.922 0.007 -0.360 0.381 1.594 0.620 RESID 34 (H): -1.541 -0.067 -0.022 0.892 0.400 -0.301 RESID 35 (G): -2.342 ----- -0.170 2.097 ----- -0.567 RESID 36 (G): -0.561 ----- -2.339 -0.351 ----- 0.605 RESID 37 (K): -8.003 -0.340 -1.309 0.058 1.944 -0.683 RESID 38 (F): -1.723 0.396 -0.658 -0.432 1.480 -0.529 RESID 39 (L): -4.520 -0.174 ----- -0.770 1.774 -0.368 RESID 40 (H): ----- 0.130 0.169 0.841 1.349 ----- RESID 41 (Y): -3.088 0.333 -0.287 -1.276 0.601 -0.012 RESID 42 (L): -3.656 -0.410 ----- -0.255 -1.684 0.892 RESID 46 (K): ----- -0.120 ----- 0.034 1.424 ----- RESID 47 (T): ----- -0.273 0.264 0.661 -0.149 ----- RESID 48 (V): 1.930 -0.699 0.160 1.979 -1.666 0.406 RESID 49 (T): -1.050 -0.049 2.238 0.449 -1.178 1.397 RESID 50 (H): 1.661 -0.341 -0.585 1.638 2.190 -0.360 RESID 51 (I): -2.048 0.137 -0.209 -1.177 -0.974 0.665 RESID 52 (V): -1.007 0.638 -0.445 -2.021 1.658 0.574 RESID 53 (A): -2.241 -0.489 -1.617 0.259 0.391 0.463 RESID 54 (S): -2.824 0.211 -0.056 0.591 1.082 0.518 RESID 55 (N): -2.000 -0.258 -0.233 0.283 0.810 -0.298 RESID 56 (L): -4.127 -0.136 ----- 0.678 0.064 0.273 RESID 57 (P): ----- -0.164 ----- -0.390 -0.493 ----- RESID 58 (L): ----- -0.082 0.120 0.995 0.123 ----- RESID 59 (K): -4.873 -0.055 0.112 0.545 1.037 0.319 RESID 60 (K): -1.975 0.096 -2.344 -1.567 0.186 -0.403 RESID 61 (R): -0.372 -0.344 1.180 1.111 0.260 -0.049 RESID 62 (I): 0.579 0.037 0.627 -0.523 0.093 0.057 RESID 63 (E): 0.500 -0.009 1.600 0.362 0.119 0.067 RESID 64 (F): -0.076 0.236 0.492 -1.332 -0.968 0.381 RESID 65 (A): -1.891 -0.107 -0.120 0.478 0.196 0.047 RESID 66 (N): -2.860 0.063 -0.567 -1.088 -0.529 -0.177 RESID 67 (Y): 1.501 0.256 -0.609 -1.144 2.170 0.146 RESID 68 (K): -1.802 -0.311 -1.203 1.584 2.602 -0.587 RESID 69 (V): 0.187 0.348 0.390 -2.094 0.224 0.588 RESID 70 (V): -2.525 0.313 -0.897 -1.261 0.839 0.521 RESID 71 (S): -1.643 0.161 ----- 4.884 -2.346 0.228 RESID 72 (P): ----- -0.173 -0.441 -0.453 0.500 ----- RESID 73 (D): -2.567 -0.186 -2.359 -1.592 -0.679 -0.067 RESID 74 (W): -0.433 -0.587 1.219 -0.460 -0.506 0.298 RESID 75 (I): -2.804 -0.488 -1.387 -1.059 -0.695 -0.389 RESID 76 (V): -3.376 -0.230 0.879 -0.115 1.177 -0.479 RESID 77 (D): 1.988 -0.047 0.340 -0.249 -2.299 1.171 RESID 78 (S): 2.254 0.349 -1.083 1.321 0.132 -0.429 RESID 79 (V): -3.016 -0.568 1.228 0.680 -0.418 -0.024 RESID 80 (K): 1.777 -0.111 0.195 0.697 0.080 0.591 RESID 81 (E): -0.649 -0.182 -1.675 0.582 0.092 0.242 RESID 82 (A): 1.866 -0.139 -0.480 -0.908 -0.708 0.170 RESID 83 (R): 0.689 -0.416 -1.843 1.327 -0.198 0.585 RESID 84 (L): -1.210 -0.554 1.041 1.607 -1.250 -0.045 RESID 85 (L): 3.373 -0.371 ----- 2.131 -2.390 -0.420 RESID 86 (P): ----- -0.180 0.486 0.750 -0.891 ----- RESID 87 (W): 4.273 -0.261 0.958 -0.328 -0.853 -0.432 RESID 88 (Q): 2.279 -0.461 0.664 2.083 -0.791 0.502 RESID 89 (N): -1.756 -0.136 -1.551 -1.292 -1.345 -0.422 RESID 90 (Y): 2.173 0.003 -0.645 0.588 1.414 0.315 RESID 91 (S): -2.334 0.290 0.898 -0.128 1.183 -0.735 RESID 92 (L): -2.887 0.207 -0.858 -1.101 0.651 -0.020 RESID 93 (T): -1.208 0.437 -1.776 -4.339 0.913 0.347 DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 75 Average Difference: 0.822 +/- 2.357 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 89 Average Difference: 0.079 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.138 ppm Count: 76 Average Difference: 0.299 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 85 Average Difference: -0.193 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 81 Average Difference: -0.282 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 75 Average Difference: -0.087 +/- 0.496 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.611 -0.829 RESID 4 (Q): CA 56.878 56.878 55.453 1.425 RESID 4 (Q): CB 29.441 29.441 29.484 -0.043 RESID 7 (K): HA 4.554 4.554 4.507 0.047 RESID 7 (K): C 178.298 178.298 177.305 0.993 RESID 7 (K): CA 54.750 54.750 55.693 -0.943 RESID 7 (K): CB 32.593 32.593 32.325 0.268 RESID 8 (I): N 119.676 119.676 121.917 -2.241 RESID 8 (I): HA 3.584 3.584 3.634 -0.050 RESID 8 (I): C 177.164 177.164 176.441 0.723 RESID 8 (I): CA 65.912 65.912 64.683 1.229 RESID 8 (I): CB 38.974 38.974 37.993 0.981 RESID 8 (I): H 7.633 7.633 7.608 0.025 RESID 9 (F): N 113.639 113.639 112.868 0.771 RESID 9 (F): HA 4.912 4.912 4.806 0.106 RESID 9 (F): C 174.520 174.520 176.417 -1.897 RESID 9 (F): CA 57.039 57.039 56.269 0.770 RESID 9 (F): CB 37.714 37.714 38.419 -0.705 RESID 9 (F): H 8.403 8.403 7.661 0.742 RESID 10 (K): N 120.104 120.104 122.447 -2.343 RESID 10 (K): HA 4.143 4.143 4.315 -0.172 RESID 10 (K): C 177.600 177.600 177.614 -0.014 RESID 10 (K): CA 58.508 58.508 58.888 -0.380 RESID 10 (K): CB 32.440 32.440 32.357 0.083 RESID 10 (K): H 7.328 7.328 7.605 -0.277 RESID 11 (N): N 116.960 116.960 113.732 3.228 RESID 11 (N): HA 4.545 4.545 4.770 -0.225 RESID 11 (N): C 175.566 175.566 175.311 0.255 RESID 11 (N): CA 55.479 55.479 52.785 2.695 RESID 11 (N): CB 37.528 37.528 38.076 -0.548 RESID 11 (N): H 8.984 8.984 8.710 0.274 RESID 12 (C): N 118.344 118.344 119.986 -1.642 RESID 12 (C): HA 5.126 5.126 4.560 0.566 RESID 12 (C): C 175.014 175.014 173.117 1.897 RESID 12 (C): CA 59.549 59.549 58.495 1.054 RESID 12 (C): CB 29.319 29.319 31.620 -2.301 RESID 12 (C): H 8.460 8.460 7.837 0.623 RESID 13 (V): N 128.765 128.765 124.203 4.562 RESID 13 (V): HA 4.389 4.389 4.570 -0.181 RESID 13 (V): C 174.912 174.912 174.690 0.222 RESID 13 (V): CA 62.294 62.294 61.544 0.750 RESID 13 (V): CB 33.468 33.468 33.217 0.251 RESID 13 (V): H 9.878 9.878 8.696 1.182 RESID 14 (I): N 128.270 128.270 125.692 2.578 RESID 14 (I): HA 5.200 5.200 5.154 0.046 RESID 14 (I): C 174.098 174.098 175.467 -1.369 RESID 14 (I): CA 60.304 60.304 59.801 0.503 RESID 14 (I): CB 41.544 41.544 40.300 1.244 RESID 14 (I): H 8.841 8.841 8.474 0.367 RESID 15 (Y): N 125.475 125.475 129.071 -3.596 RESID 15 (Y): HA 5.109 5.109 5.407 -0.298 RESID 15 (Y): C 173.023 173.023 173.773 -0.750 RESID 15 (Y): CA 55.886 55.886 55.753 0.133 RESID 15 (Y): CB 42.813 42.813 42.446 0.367 RESID 15 (Y): H 8.023 8.023 9.193 -1.170 RESID 16 (I): N 128.262 128.262 124.790 3.472 RESID 16 (I): HA 4.367 4.367 4.319 0.048 RESID 16 (I): C 173.895 173.895 173.825 0.070 RESID 16 (I): CA 59.688 59.688 59.816 -0.128 RESID 16 (I): CB 36.912 36.912 39.598 -2.686 RESID 16 (I): H 8.708 8.708 8.102 0.606 RESID 17 (N): N 126.842 126.842 125.295 1.547 RESID 17 (N): HA 4.661 4.661 4.735 -0.074 RESID 17 (N): C 174.171 174.171 174.696 -0.525 RESID 17 (N): CA 52.887 52.887 51.457 1.430 RESID 17 (N): CB 42.944 42.944 41.649 1.295 RESID 17 (N): H 8.974 8.974 8.504 0.470 RESID 18 (G): N 113.508 113.508 111.692 1.816 RESID 18 (G): C 172.529 172.529 173.339 -0.810 RESID 18 (G): CA 45.185 45.185 44.865 0.320 RESID 18 (G): H 8.727 8.727 8.215 0.512 RESID 19 (Y): N 121.021 121.021 122.966 -1.945 RESID 19 (Y): HA 4.450 4.450 4.660 -0.210 RESID 19 (Y): C 176.147 176.147 174.967 1.180 RESID 19 (Y): CA 58.982 58.982 57.216 1.766 RESID 19 (Y): CB 38.701 38.701 38.824 -0.123 RESID 19 (Y): H 8.651 8.651 8.565 0.086 RESID 20 (T): N 117.677 117.677 115.438 2.239 RESID 20 (T): HA 4.279 4.279 4.580 -0.301 RESID 20 (T): C 171.803 171.803 173.791 -1.988 RESID 20 (T): CA 59.986 59.986 60.220 -0.234 RESID 20 (T): CB 73.362 73.362 70.969 2.393 RESID 20 (T): H 7.242 7.242 8.389 -1.147 RESID 21 (K): N 120.592 120.592 125.055 -4.463 RESID 21 (K): HA 4.047 4.047 4.735 -0.688 RESID 21 (K): CA 54.030 54.030 53.211 0.819 RESID 21 (K): CB 34.826 34.826 32.840 1.986 RESID 21 (K): H 7.718 7.718 8.554 -0.836 RESID 22 (P): HA 4.590 4.590 4.492 0.098 RESID 22 (P): C 175.043 175.043 176.985 -1.942 RESID 22 (P): CA 62.948 62.948 62.412 0.536 RESID 22 (P): CB 34.540 34.540 32.671 1.869 RESID 23 (G): N 105.352 105.352 107.293 -1.941 RESID 23 (G): C 172.762 172.762 175.772 -3.010 RESID 23 (G): CA 44.880 44.880 44.391 0.489 RESID 23 (G): H 8.356 8.356 8.557 -0.201 RESID 24 (R): N 119.274 119.274 122.187 -2.913 RESID 24 (R): HA 3.275 3.275 3.746 -0.471 RESID 24 (R): C 176.263 176.263 178.111 -1.848 RESID 24 (R): CA 59.920 59.920 58.991 0.929 RESID 24 (R): CB 30.331 30.331 29.569 0.762 RESID 24 (R): H 7.813 7.813 8.757 -0.944 RESID 25 (L): N 116.403 116.403 117.096 -0.693 RESID 25 (L): HA 3.690 3.690 4.248 -0.558 RESID 25 (L): C 179.562 179.562 178.770 0.792 RESID 25 (L): CA 58.391 58.391 57.389 1.002 RESID 25 (L): CB 40.844 40.844 40.393 0.451 RESID 25 (L): H 8.156 8.156 7.792 0.364 RESID 26 (Q): N 118.294 118.294 119.087 -0.793 RESID 26 (Q): HA 3.966 3.966 4.083 -0.117 RESID 26 (Q): C 179.358 179.358 178.453 0.905 RESID 26 (Q): CA 59.322 59.322 58.182 1.139 RESID 26 (Q): CB 28.057 28.057 28.314 -0.257 RESID 26 (Q): H 7.423 7.423 7.501 -0.078 RESID 27 (L): N 119.419 119.419 119.770 -0.351 RESID 27 (L): HA 3.928 3.928 3.723 0.205 RESID 27 (L): C 178.777 178.777 179.004 -0.227 RESID 27 (L): CA 58.024 58.024 58.329 -0.305 RESID 27 (L): CB 41.890 41.890 41.579 0.311 RESID 27 (L): H 8.127 8.127 7.778 0.349 RESID 28 (H): N 118.332 118.332 117.253 1.079 RESID 28 (H): HA 3.742 3.742 3.968 -0.226 RESID 28 (H): C 177.121 177.121 177.742 -0.621 RESID 28 (H): CA 57.798 57.798 59.593 -1.795 RESID 28 (H): CB 29.441 29.441 29.508 -0.066 RESID 28 (H): H 8.727 8.727 7.978 0.749 RESID 29 (E): N 116.699 116.699 119.529 -2.830 RESID 29 (E): HA 3.978 3.978 3.960 0.018 RESID 29 (E): C 178.951 178.951 178.940 0.011 RESID 29 (E): CA 59.276 59.276 58.950 0.326 RESID 29 (E): CB 29.684 29.684 29.194 0.490 RESID 29 (E): H 7.518 7.518 7.802 -0.284 RESID 30 (M): N 118.090 118.090 118.399 -0.309 RESID 30 (M): HA 4.055 4.055 4.233 -0.178 RESID 30 (M): C 177.992 177.992 179.106 -1.114 RESID 30 (M): CA 60.040 60.040 57.361 2.679 RESID 30 (M): CB 34.522 34.522 31.734 2.788 RESID 30 (M): H 7.766 7.766 7.855 -0.089 RESID 31 (I): N 118.458 118.458 119.647 -1.189 RESID 31 (I): HA 3.252 3.252 3.402 -0.150 RESID 31 (I): C 178.007 178.007 178.193 -0.186 RESID 31 (I): CA 64.891 64.891 65.555 -0.664 RESID 31 (I): CB 38.182 38.182 37.365 0.817 RESID 31 (I): H 8.337 8.337 8.228 0.109 RESID 32 (V): N 117.878 117.878 120.274 -2.396 RESID 32 (V): HA 4.003 4.003 4.204 -0.201 RESID 32 (V): C 180.884 180.884 179.249 1.635 RESID 32 (V): CA 65.376 65.376 65.670 -0.294 RESID 32 (V): CB 31.997 31.997 31.238 0.759 RESID 32 (V): H 7.888 7.888 7.597 0.291 RESID 33 (L): N 123.609 123.609 119.196 4.413 RESID 33 (L): HA 4.073 4.073 4.089 -0.016 RESID 33 (L): C 177.498 177.498 177.962 -0.464 RESID 33 (L): CA 57.662 57.662 57.250 0.412 RESID 33 (L): CB 42.290 42.290 40.643 1.647 RESID 33 (L): H 8.281 8.281 8.090 0.191 RESID 34 (H): N 113.272 113.272 113.897 -0.625 RESID 34 (H): HA 4.715 4.715 4.724 -0.009 RESID 34 (H): C 175.464 175.464 175.487 -0.023 RESID 34 (H): CA 56.396 56.396 55.281 1.115 RESID 34 (H): CB 29.768 29.768 29.156 0.612 RESID 34 (H): H 7.319 7.319 7.671 -0.352 RESID 35 (G): N 104.307 104.307 106.664 -2.357 RESID 35 (G): C 174.985 174.985 174.838 0.147 RESID 35 (G): CA 47.314 47.314 45.497 1.817 RESID 35 (G): H 7.392 7.392 8.081 -0.689 RESID 36 (G): N 108.630 108.630 108.439 0.191 RESID 36 (G): C 171.701 171.701 173.400 -1.699 RESID 36 (G): CA 44.392 44.392 44.051 0.341 RESID 36 (G): H 8.763 8.763 8.313 0.450 RESID 37 (K): N 115.119 115.119 119.044 -3.925 RESID 37 (K): HA 4.614 4.614 4.993 -0.379 RESID 37 (K): C 174.302 174.302 175.751 -1.449 RESID 37 (K): CA 54.319 54.319 53.765 0.554 RESID 37 (K): CB 37.250 37.250 36.436 0.814 RESID 37 (K): H 7.406 7.406 8.082 -0.676 RESID 38 (F): N 117.196 117.196 117.475 -0.279 RESID 38 (F): HA 5.888 5.888 5.551 0.337 RESID 38 (F): C 173.604 173.604 173.839 -0.235 RESID 38 (F): CA 54.852 54.852 55.227 -0.375 RESID 38 (F): CB 43.379 43.379 42.172 1.207 RESID 38 (F): H 7.844 7.844 8.237 -0.393 RESID 39 (L): N 119.576 119.576 122.129 -2.553 RESID 39 (L): HA 4.604 4.604 4.523 0.081 RESID 39 (L): CA 52.661 52.661 53.280 -0.619 RESID 39 (L): CB 45.901 45.901 45.555 0.346 RESID 39 (L): H 8.223 8.223 8.363 -0.140 RESID 40 (H): HA 4.639 4.639 4.563 0.076 RESID 40 (H): C 174.694 174.694 174.717 -0.023 RESID 40 (H): CA 58.670 58.670 56.763 1.907 RESID 40 (H): CB 31.890 31.890 30.892 0.998 RESID 41 (Y): N 115.005 115.005 118.664 -3.659 RESID 41 (Y): HA 4.660 4.660 4.496 0.164 RESID 41 (Y): C 173.023 173.023 173.690 -0.667 RESID 41 (Y): CA 55.898 55.898 57.435 -1.537 RESID 41 (Y): CB 40.313 40.313 40.454 -0.141 RESID 41 (Y): H 7.363 7.363 7.941 -0.578 RESID 42 (L): N 121.687 121.687 124.569 -2.882 RESID 42 (L): HA 3.888 3.888 4.360 -0.472 RESID 42 (L): CA 54.041 54.041 53.835 0.206 RESID 42 (L): CB 41.096 41.096 42.438 -1.342 RESID 42 (L): H 8.252 8.252 7.661 0.591 RESID 46 (K): HA 4.234 4.234 4.626 -0.392 RESID 46 (K): CA 56.885 56.885 56.321 0.564 RESID 46 (K): CB 32.542 32.542 31.298 1.244 RESID 47 (T): HA 4.168 4.168 4.179 -0.011 RESID 47 (T): C 174.186 174.186 173.895 0.291 RESID 47 (T): CA 62.706 62.706 63.763 -1.056 RESID 47 (T): CB 69.762 69.762 69.264 0.498 RESID 48 (V): N 123.218 123.218 119.495 3.723 RESID 48 (V): HA 3.843 3.843 4.472 -0.629 RESID 48 (V): C 174.985 174.985 174.425 0.560 RESID 48 (V): CA 62.146 62.146 59.870 2.276 RESID 48 (V): CB 33.167 33.167 34.387 -1.220 RESID 48 (V): H 7.771 7.771 7.064 0.707 RESID 49 (T): N 116.982 116.982 118.629 -1.647 RESID 49 (T): HA 4.319 4.319 4.443 -0.124 RESID 49 (T): C 176.118 176.118 174.166 1.952 RESID 49 (T): CA 62.831 62.831 61.785 1.046 RESID 49 (T): CB 69.114 69.114 70.026 -0.912 RESID 49 (T): H 9.798 9.798 8.237 1.561 RESID 50 (H): N 121.799 121.799 119.294 2.505 RESID 50 (H): HA 4.916 4.916 5.276 -0.360 RESID 50 (H): C 172.849 172.849 173.613 -0.764 RESID 50 (H): CA 56.654 56.654 53.580 3.074 RESID 50 (H): CB 34.649 34.649 32.729 1.920 RESID 50 (H): H 7.596 7.596 7.791 -0.195 RESID 51 (I): N 123.013 123.013 123.680 -0.667 RESID 51 (I): HA 4.980 4.980 5.086 -0.106 RESID 51 (I): C 174.505 174.505 174.735 -0.230 RESID 51 (I): CA 58.967 58.967 59.794 -0.827 RESID 51 (I): CB 39.153 39.153 41.423 -2.270 RESID 51 (I): H 8.996 8.996 8.474 0.522 RESID 52 (V): N 127.413 127.413 126.810 0.603 RESID 52 (V): HA 5.302 5.302 4.635 0.667 RESID 52 (V): C 174.084 174.084 174.361 -0.277 RESID 52 (V): CA 59.207 59.207 61.556 -2.349 RESID 52 (V): CB 33.259 33.259 32.312 0.947 RESID 52 (V): H 8.821 8.821 8.785 0.036 RESID 53 (A): N 127.601 127.601 129.767 -2.166 RESID 53 (A): HA 4.622 4.622 5.113 -0.491 RESID 53 (A): C 174.680 174.680 176.098 -1.418 RESID 53 (A): CA 50.910 50.910 50.791 0.119 RESID 53 (A): CB 23.160 23.160 22.662 0.498 RESID 53 (A): H 8.967 8.967 8.672 0.295 RESID 54 (S): N 113.005 113.005 117.501 -4.496 RESID 54 (S): HA 4.657 4.657 4.476 0.181 RESID 54 (S): C 174.229 174.229 174.515 -0.286 RESID 54 (S): CA 59.671 59.671 59.226 0.445 RESID 54 (S): CB 64.852 64.852 63.913 0.939 RESID 54 (S): H 9.303 9.303 8.811 0.492 RESID 55 (N): N 117.475 117.475 119.373 -1.898 RESID 55 (N): HA 4.601 4.601 4.889 -0.288 RESID 55 (N): C 173.052 173.052 173.445 -0.393 RESID 55 (N): CA 53.125 53.125 53.092 0.033 RESID 55 (N): CB 40.610 40.610 40.120 0.490 RESID 55 (N): H 7.917 7.917 8.392 -0.475 RESID 56 (L): N 122.146 122.146 125.844 -3.698 RESID 56 (L): HA 4.800 4.800 4.733 0.067 RESID 56 (L): CA 51.905 51.905 52.195 -0.290 RESID 56 (L): CB 44.592 44.592 42.207 2.385 RESID 56 (L): H 8.792 8.792 8.512 0.280 RESID 57 (P): HA 4.565 4.565 4.492 0.073 RESID 57 (P): CA 62.190 62.190 62.629 -0.439 RESID 57 (P): CB 32.499 32.499 32.411 0.088 RESID 58 (L): HA 3.920 3.920 3.924 -0.004 RESID 58 (L): C 178.806 178.806 178.909 -0.103 RESID 58 (L): CA 59.172 59.172 59.125 0.047 RESID 58 (L): CB 41.589 41.589 41.575 0.014 RESID 59 (K): N 115.039 115.039 119.204 -4.165 RESID 59 (K): HA 3.972 3.972 4.097 -0.125 RESID 59 (K): C 179.053 179.053 178.487 0.566 RESID 59 (K): CA 59.524 59.524 59.107 0.417 RESID 59 (K): CB 32.411 32.411 31.519 0.892 RESID 59 (K): H 8.763 8.763 8.350 0.413 RESID 60 (K): N 116.433 116.433 118.642 -2.209 RESID 60 (K): HA 3.960 3.960 3.843 0.117 RESID 60 (K): C 176.874 176.874 179.196 -2.322 RESID 60 (K): CA 55.721 55.721 58.063 -2.342 RESID 60 (K): CB 31.933 31.933 31.657 0.276 RESID 60 (K): H 7.158 7.158 8.243 -1.085 RESID 61 (R): N 120.369 120.369 120.879 -0.510 RESID 61 (R): HA 3.824 3.824 4.223 -0.399 RESID 61 (R): C 179.213 179.213 178.191 1.022 RESID 61 (R): CA 59.814 59.814 59.331 0.483 RESID 61 (R): CB 29.870 29.870 30.248 -0.378 RESID 61 (R): H 7.902 7.902 7.917 -0.015 RESID 62 (I): N 117.956 117.956 118.185 -0.229 RESID 62 (I): HA 3.808 3.808 3.800 0.008 RESID 62 (I): C 178.966 178.966 178.511 0.455 RESID 62 (I): CA 64.162 64.162 64.532 -0.370 RESID 62 (I): CB 38.019 38.019 38.164 -0.145 RESID 62 (I): H 7.727 7.727 7.465 0.262 RESID 63 (E): N 121.877 121.877 120.558 1.319 RESID 63 (E): HA 3.950 3.950 4.086 -0.136 RESID 63 (E): C 178.792 178.792 178.849 -0.057 RESID 63 (E): CA 59.302 59.302 59.140 0.162 RESID 63 (E): CB 29.822 29.822 29.574 0.248 RESID 63 (E): H 7.713 7.713 8.065 -0.352 RESID 64 (F): N 115.684 115.684 116.923 -1.239 RESID 64 (F): HA 5.078 5.078 4.899 0.179 RESID 64 (F): C 175.886 175.886 175.141 0.745 RESID 64 (F): CA 53.859 53.859 55.809 -1.950 RESID 64 (F): CB 37.431 37.431 37.474 -0.043 RESID 64 (F): H 8.077 8.077 7.920 0.157 RESID 65 (A): N 122.616 122.616 122.474 0.142 RESID 65 (A): HA 4.164 4.164 4.297 -0.133 RESID 65 (A): C 178.356 178.356 178.472 -0.116 RESID 65 (A): CA 55.421 55.421 54.184 1.237 RESID 65 (A): CB 19.243 19.243 18.902 0.341 RESID 65 (A): H 7.290 7.290 7.276 0.014 RESID 66 (N): N 112.567 112.567 115.261 -2.694 RESID 66 (N): HA 4.605 4.605 4.580 0.025 RESID 66 (N): C 174.374 174.374 175.499 -1.125 RESID 66 (N): CA 53.354 53.354 55.508 -2.154 RESID 66 (N): CB 37.919 37.919 39.151 -1.232 RESID 66 (N): H 8.602 8.602 7.838 0.764 RESID 67 (Y): N 118.682 118.682 118.160 0.522 RESID 67 (Y): HA 4.528 4.528 4.521 0.007 RESID 67 (Y): C 175.072 175.072 176.378 -1.306 RESID 67 (Y): CA 56.641 56.641 58.507 -1.866 RESID 67 (Y): CB 40.822 40.822 39.714 1.108 RESID 67 (Y): H 7.873 7.873 7.796 0.077 RESID 68 (K): N 121.419 121.419 123.185 -1.766 RESID 68 (K): HA 3.800 3.800 4.340 -0.540 RESID 68 (K): C 174.491 174.491 175.766 -1.275 RESID 68 (K): CA 56.246 56.246 56.095 0.151 RESID 68 (K): CB 32.664 32.664 30.476 2.188 RESID 68 (K): H 7.771 7.771 8.597 -0.826 RESID 69 (V): N 126.113 126.113 122.558 3.555 RESID 69 (V): HA 5.182 5.182 5.271 -0.089 RESID 69 (V): C 176.365 176.365 175.558 0.807 RESID 69 (V): CA 60.879 60.879 61.204 -0.325 RESID 69 (V): CB 32.355 32.355 32.612 -0.257 RESID 69 (V): H 8.384 8.384 7.973 0.411 RESID 70 (V): N 120.358 120.358 119.880 0.478 RESID 70 (V): HA 5.377 5.377 5.175 0.202 RESID 70 (V): C 174.040 174.040 175.236 -1.196 RESID 70 (V): CA 57.849 57.849 58.776 -0.927 RESID 70 (V): CB 36.753 36.753 35.745 1.008 RESID 70 (V): H 9.390 9.390 8.768 0.622 RESID 71 (S): N 114.634 114.634 116.710 -2.076 RESID 71 (S): HA 5.630 5.630 5.510 0.120 RESID 71 (S): CA 60.584 60.584 55.768 4.816 RESID 71 (S): CB 60.367 60.367 62.264 -1.897 RESID 71 (S): H 8.354 8.354 8.196 0.158 RESID 72 (P): HA 4.136 4.136 4.285 -0.149 RESID 72 (P): C 177.193 177.193 177.885 -0.692 RESID 72 (P): CA 65.062 65.062 65.528 -0.466 RESID 72 (P): CB 32.339 32.339 31.751 0.588 RESID 73 (D): N 115.868 115.868 118.724 -2.856 RESID 73 (D): HA 4.202 4.202 4.363 -0.161 RESID 73 (D): C 175.450 175.450 178.059 -2.609 RESID 73 (D): CA 56.426 56.426 58.310 -1.884 RESID 73 (D): CB 39.355 39.355 40.125 -0.770 RESID 73 (D): H 8.427 8.427 8.500 -0.073 RESID 74 (W): N 121.252 121.252 121.193 0.059 RESID 74 (W): HA 2.618 2.618 3.440 -0.822 RESID 74 (W): C 178.472 178.472 177.763 0.709 RESID 74 (W): CA 61.015 61.015 61.023 -0.008 RESID 74 (W): CB 28.730 28.730 29.350 -0.620 RESID 74 (W): H 7.833 7.833 7.693 0.140 RESID 75 (I): N 116.185 116.185 119.927 -3.742 RESID 75 (I): HA 3.244 3.244 3.695 -0.451 RESID 75 (I): C 176.728 176.728 178.098 -1.370 RESID 75 (I): CA 62.895 62.895 63.852 -0.958 RESID 75 (I): CB 37.221 37.221 37.907 -0.686 RESID 75 (I): H 6.969 6.969 7.432 -0.463 RESID 76 (V): N 117.042 117.042 120.238 -3.196 RESID 76 (V): HA 3.196 3.196 3.383 -0.187 RESID 76 (V): C 178.675 178.675 177.713 0.962 RESID 76 (V): CA 66.945 66.945 67.288 -0.343 RESID 76 (V): CB 32.645 32.645 31.394 1.251 RESID 76 (V): H 7.056 7.056 8.134 -1.078 RESID 77 (D): N 120.009 120.009 117.975 2.034 RESID 77 (D): HA 4.304 4.304 4.358 -0.054 RESID 77 (D): C 178.515 178.515 178.239 0.276 RESID 77 (D): CA 56.998 56.998 57.108 -0.110 RESID 77 (D): CB 38.850 38.850 41.077 -2.227 RESID 77 (D): H 9.171 9.171 8.008 1.163 RESID 78 (S): N 117.973 117.973 115.649 2.324 RESID 78 (S): HA 4.391 4.391 4.188 0.203 RESID 78 (S): C 175.290 175.290 176.457 -1.167 RESID 78 (S): CA 62.948 62.948 61.593 1.355 RESID 78 (S): CB 63.080 63.080 62.969 0.111 RESID 78 (S): H 7.056 7.056 7.595 -0.539 RESID 79 (V): N 119.889 119.889 123.407 -3.518 RESID 79 (V): HA 2.908 2.908 3.712 -0.804 RESID 79 (V): C 179.169 179.169 178.551 0.618 RESID 79 (V): CA 66.864 66.864 65.949 0.915 RESID 79 (V): CB 30.830 30.830 31.329 -0.499 RESID 79 (V): H 7.596 7.596 7.735 -0.139 RESID 80 (K): N 121.062 121.062 119.877 1.185 RESID 80 (K): HA 3.890 3.890 4.034 -0.144 RESID 80 (K): C 178.806 178.806 178.406 0.400 RESID 80 (K): CA 59.779 59.779 59.148 0.631 RESID 80 (K): CB 32.331 32.331 32.434 -0.103 RESID 80 (K): H 7.946 7.946 7.601 0.345 RESID 81 (E): N 115.870 115.870 115.354 0.516 RESID 81 (E): HA 4.128 4.128 4.409 -0.281 RESID 81 (E): C 174.912 174.912 176.108 -1.196 RESID 81 (E): CA 56.470 56.470 55.371 1.099 RESID 81 (E): CB 29.613 29.613 29.854 -0.241 RESID 81 (E): H 8.063 8.063 7.934 0.129 RESID 82 (A): N 122.380 122.380 121.093 1.287 RESID 82 (A): HA 3.708 3.708 3.989 -0.281 RESID 82 (A): C 175.711 175.711 176.003 -0.292 RESID 82 (A): CA 52.461 52.461 53.208 -0.747 RESID 82 (A): CB 16.581 16.581 16.889 -0.308 RESID 82 (A): H 7.931 7.931 7.871 0.060 RESID 83 (R): N 115.619 115.619 115.120 0.499 RESID 83 (R): HA 4.190 4.190 4.548 -0.358 RESID 83 (R): C 172.050 172.050 173.949 -1.899 RESID 83 (R): CA 55.162 55.162 54.121 1.041 RESID 83 (R): CB 32.355 32.355 32.189 0.166 RESID 83 (R): H 8.165 8.165 7.536 0.629 RESID 84 (L): N 120.648 120.648 122.930 -2.282 RESID 84 (L): HA 3.716 3.716 4.414 -0.698 RESID 84 (L): C 176.917 176.917 175.481 1.436 RESID 84 (L): CA 54.985 54.985 53.377 1.608 RESID 84 (L): CB 41.311 41.311 41.898 -0.587 RESID 84 (L): H 8.325 8.325 8.440 -0.115 RESID 85 (L): N 132.955 132.955 129.454 3.501 RESID 85 (L): HA 4.597 4.597 4.897 -0.300 RESID 85 (L): CA 53.648 53.648 51.630 2.018 RESID 85 (L): CB 40.363 40.363 41.830 -1.466 RESID 85 (L): H 7.946 7.946 8.303 -0.357 RESID 86 (P): HA 4.585 4.585 4.620 -0.035 RESID 86 (P): C 178.835 178.835 178.426 0.409 RESID 86 (P): CA 63.775 63.775 63.184 0.591 RESID 86 (P): CB 31.549 31.549 31.529 0.020 RESID 87 (W): N 128.323 128.323 126.623 1.700 RESID 87 (W): HA 3.635 3.635 3.768 -0.133 RESID 87 (W): C 177.963 177.963 176.894 1.069 RESID 87 (W): CA 59.553 59.553 59.415 0.138 RESID 87 (W): CB 26.961 26.961 27.510 -0.549 RESID 87 (W): H 8.369 8.369 8.823 -0.454 RESID 88 (Q): N 120.928 120.928 118.460 2.468 RESID 88 (Q): HA 2.905 2.905 3.181 -0.276 RESID 88 (Q): C 178.196 178.196 177.288 0.908 RESID 88 (Q): CA 59.922 59.922 57.668 2.254 RESID 88 (Q): CB 26.460 26.460 27.458 -0.998 RESID 88 (Q): H 8.354 8.354 7.640 0.714 RESID 89 (N): N 116.452 116.452 116.947 -0.495 RESID 89 (N): HA 4.299 4.299 4.491 -0.192 RESID 89 (N): C 174.752 174.752 175.632 -0.880 RESID 89 (N): CA 54.131 54.131 54.686 -0.555 RESID 89 (N): CB 37.361 37.361 39.139 -1.778 RESID 89 (N): H 7.304 7.304 7.692 -0.388 RESID 90 (Y): N 118.336 118.336 116.826 1.510 RESID 90 (Y): HA 4.614 4.614 4.565 0.049 RESID 90 (Y): C 174.534 174.534 175.128 -0.594 RESID 90 (Y): CA 57.534 57.534 57.302 0.232 RESID 90 (Y): CB 40.153 40.153 38.917 1.236 RESID 90 (Y): H 8.048 8.048 7.639 0.409 RESID 91 (S): N 114.053 114.053 117.177 -3.124 RESID 91 (S): HA 5.015 5.015 4.753 0.262 RESID 91 (S): C 176.205 176.205 175.210 0.995 RESID 91 (S): CA 58.037 58.037 59.387 -1.350 RESID 91 (S): CB 64.342 64.342 62.941 1.401 RESID 91 (S): H 7.012 7.012 7.678 -0.666 RESID 92 (L): N 126.106 126.106 125.982 0.124 RESID 92 (L): HA 4.605 4.605 4.606 -0.001 RESID 92 (L): C 177.687 177.687 177.642 0.045 RESID 92 (L): CA 55.405 55.405 54.670 0.735 RESID 92 (L): CB 42.887 42.887 41.521 1.366 RESID 92 (L): H 8.777 8.777 8.482 0.295 RESID 93 (T): N 112.458 112.458 111.964 0.494 RESID 93 (T): HA 4.489 4.489 4.174 0.315 RESID 93 (T): C 173.851 173.851 174.696 -0.845 RESID 93 (T): CA 61.318 61.318 63.797 -2.478 RESID 93 (T): CB 69.853 69.853 68.994 0.859 RESID 93 (T): H 8.252 8.252 7.855 0.397 N HA C CA CB H RESID 7 (K): ----- 0.047 0.993 -0.943 0.268 ----- RESID 8 (I): -2.241 -0.050 0.723 1.229 0.981 0.025 RESID 9 (F): 0.771 0.106 -1.897 0.770 -0.705 0.742 RESID 10 (K): -2.343 -0.172 -0.014 -0.380 0.083 -0.277 RESID 11 (N): 3.228 -0.225 0.255 2.695 -0.548 0.274 RESID 12 (C): -1.642 0.566 1.897 1.054 -2.301 0.623 RESID 13 (V): 4.562 -0.181 0.222 0.750 0.251 1.182 RESID 14 (I): 2.578 0.046 -1.369 0.503 1.244 0.367 RESID 15 (Y): -3.596 -0.298 -0.750 0.133 0.367 -1.170 RESID 16 (I): 3.472 0.048 0.070 -0.128 -2.686 0.606 RESID 17 (N): 1.547 -0.074 -0.525 1.430 1.295 0.470 RESID 18 (G): 1.816 ----- -0.810 0.320 ----- 0.512 RESID 19 (Y): -1.945 -0.210 1.180 1.766 -0.123 0.086 RESID 20 (T): 2.239 -0.301 -1.988 -0.234 2.393 -1.147 RESID 21 (K): -4.463 -0.688 ----- 0.819 1.986 -0.836 RESID 22 (P): ----- 0.098 -1.942 0.536 1.869 ----- RESID 23 (G): -1.941 ----- -3.010 0.489 ----- -0.201 RESID 24 (R): -2.913 -0.471 -1.848 0.929 0.762 -0.944 RESID 25 (L): -0.693 -0.558 0.792 1.002 0.451 0.364 RESID 26 (Q): -0.793 -0.117 0.905 1.139 -0.257 -0.078 RESID 27 (L): -0.351 0.205 -0.227 -0.305 0.311 0.349 RESID 28 (H): 1.079 -0.226 -0.621 -1.795 -0.066 0.749 RESID 29 (E): -2.830 0.018 0.011 0.326 0.490 -0.284 RESID 30 (M): -0.309 -0.178 -1.114 2.679 2.788 -0.089 RESID 31 (I): -1.189 -0.150 -0.186 -0.664 0.817 0.109 RESID 32 (V): -2.396 -0.201 1.635 -0.294 0.759 0.291 RESID 33 (L): 4.413 -0.016 -0.464 0.412 1.647 0.191 RESID 34 (H): -0.625 -0.009 -0.023 1.115 0.612 -0.352 RESID 35 (G): -2.357 ----- 0.147 1.817 ----- -0.689 RESID 36 (G): 0.191 ----- -1.699 0.341 ----- 0.450 RESID 37 (K): -3.925 -0.379 -1.449 0.554 0.814 -0.676 RESID 38 (F): -0.279 0.337 -0.235 -0.375 1.207 -0.393 RESID 39 (L): -2.553 0.081 ----- -0.619 0.346 -0.140 RESID 40 (H): ----- 0.076 -0.023 1.907 0.998 ----- RESID 41 (Y): -3.659 0.164 -0.667 -1.537 -0.141 -0.578 RESID 42 (L): -2.882 -0.472 ----- 0.206 -1.342 0.591 RESID 46 (K): ----- -0.392 ----- 0.564 1.244 ----- RESID 47 (T): ----- -0.011 0.291 -1.056 0.498 ----- RESID 48 (V): 3.723 -0.629 0.560 2.276 -1.220 0.707 RESID 49 (T): -1.647 -0.124 1.952 1.046 -0.912 1.561 RESID 50 (H): 2.505 -0.360 -0.764 3.074 1.920 -0.195 RESID 51 (I): -0.667 -0.106 -0.230 -0.827 -2.270 0.522 RESID 52 (V): 0.603 0.667 -0.277 -2.349 0.947 0.036 RESID 53 (A): -2.166 -0.491 -1.418 0.119 0.498 0.295 RESID 54 (S): -4.496 0.181 -0.286 0.445 0.939 0.492 RESID 55 (N): -1.898 -0.288 -0.393 0.033 0.490 -0.475 RESID 56 (L): -3.698 0.067 ----- -0.290 2.385 0.280 RESID 57 (P): ----- 0.073 ----- -0.439 0.088 ----- RESID 58 (L): ----- -0.004 -0.103 0.047 0.014 ----- RESID 59 (K): -4.165 -0.125 0.566 0.417 0.892 0.413 RESID 60 (K): -2.209 0.117 -2.322 -2.342 0.276 -1.085 RESID 61 (R): -0.510 -0.399 1.022 0.483 -0.378 -0.015 RESID 62 (I): -0.229 0.008 0.455 -0.370 -0.145 0.262 RESID 63 (E): 1.319 -0.136 -0.057 0.162 0.248 -0.352 RESID 64 (F): -1.239 0.179 0.745 -1.950 -0.043 0.157 RESID 65 (A): 0.142 -0.133 -0.116 1.237 0.341 0.014 RESID 66 (N): -2.694 0.025 -1.125 -2.154 -1.232 0.764 RESID 67 (Y): 0.522 0.007 -1.306 -1.866 1.108 0.077 RESID 68 (K): -1.766 -0.540 -1.275 0.151 2.188 -0.826 RESID 69 (V): 3.555 -0.089 0.807 -0.325 -0.257 0.411 RESID 70 (V): 0.478 0.202 -1.196 -0.927 1.008 0.622 RESID 71 (S): -2.076 0.120 ----- 4.816 -1.897 0.158 RESID 72 (P): ----- -0.149 -0.692 -0.466 0.588 ----- RESID 73 (D): -2.856 -0.161 -2.609 -1.884 -0.770 -0.073 RESID 74 (W): 0.059 -0.822 0.709 -0.008 -0.620 0.140 RESID 75 (I): -3.742 -0.451 -1.370 -0.958 -0.686 -0.463 RESID 76 (V): -3.196 -0.187 0.962 -0.343 1.251 -1.078 RESID 77 (D): 2.034 -0.054 0.276 -0.110 -2.227 1.163 RESID 78 (S): 2.324 0.203 -1.167 1.355 0.111 -0.539 RESID 79 (V): -3.518 -0.804 0.618 0.915 -0.499 -0.139 RESID 80 (K): 1.185 -0.144 0.400 0.631 -0.103 0.345 RESID 81 (E): 0.516 -0.281 -1.196 1.099 -0.241 0.129 RESID 82 (A): 1.287 -0.281 -0.292 -0.747 -0.308 0.060 RESID 83 (R): 0.499 -0.358 -1.899 1.041 0.166 0.629 RESID 84 (L): -2.282 -0.698 1.436 1.608 -0.587 -0.115 RESID 85 (L): 3.501 -0.300 ----- 2.018 -1.466 -0.357 RESID 86 (P): ----- -0.035 0.409 0.591 0.020 ----- RESID 87 (W): 1.700 -0.133 1.069 0.138 -0.549 -0.454 RESID 88 (Q): 2.468 -0.276 0.908 2.254 -0.998 0.714 RESID 89 (N): -0.495 -0.192 -0.880 -0.555 -1.778 -0.388 RESID 90 (Y): 1.510 0.049 -0.594 0.232 1.236 0.409 RESID 91 (S): -3.124 0.262 0.995 -1.350 1.401 -0.666 RESID 92 (L): 0.124 -0.001 0.045 0.735 1.366 0.295 RESID 93 (T): 0.494 0.315 -0.845 -2.478 0.859 0.397 DATA CS_STAT_INFO N RMS: 2.385 ppm Count: 75 Average Difference: 0.509 +/- 2.345 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 89 Average Difference: 0.118 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 76 Average Difference: 0.266 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 85 Average Difference: -0.268 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 81 Average Difference: -0.215 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 75 Average Difference: -0.053 +/- 0.564 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.594 -0.812 RESID 4 (Q): CA 56.878 56.878 55.561 1.317 RESID 4 (Q): CB 29.441 29.441 29.188 0.253 RESID 7 (K): HA 4.554 4.554 4.460 0.094 RESID 7 (K): C 178.298 178.298 177.017 1.281 RESID 7 (K): CA 54.750 54.750 56.582 -1.832 RESID 7 (K): CB 32.593 32.593 32.066 0.527 RESID 8 (I): N 119.676 119.676 120.186 -0.510 RESID 8 (I): HA 3.584 3.584 3.685 -0.101 RESID 8 (I): C 177.164 177.164 176.657 0.507 RESID 8 (I): CA 65.912 65.912 64.270 1.642 RESID 8 (I): CB 38.974 38.974 37.940 1.034 RESID 8 (I): H 7.633 7.633 7.710 -0.077 RESID 9 (F): N 113.639 113.639 116.045 -2.406 RESID 9 (F): HA 4.912 4.912 4.656 0.256 RESID 9 (F): C 174.520 174.520 177.273 -2.753 RESID 9 (F): CA 57.039 57.039 57.779 -0.740 RESID 9 (F): CB 37.714 37.714 38.542 -0.828 RESID 9 (F): H 8.403 8.403 7.546 0.857 RESID 10 (K): N 120.104 120.104 120.720 -0.616 RESID 10 (K): HA 4.143 4.143 4.387 -0.244 RESID 10 (K): C 177.600 177.600 177.249 0.351 RESID 10 (K): CA 58.508 58.508 58.533 -0.025 RESID 10 (K): CB 32.440 32.440 31.850 0.590 RESID 10 (K): H 7.328 7.328 8.569 -1.241 RESID 11 (N): N 116.960 116.960 116.320 0.640 RESID 11 (N): HA 4.545 4.545 4.923 -0.378 RESID 11 (N): C 175.566 175.566 174.201 1.365 RESID 11 (N): CA 55.479 55.479 52.733 2.746 RESID 11 (N): CB 37.528 37.528 39.178 -1.651 RESID 11 (N): H 8.984 8.984 8.625 0.359 RESID 12 (C): N 118.344 118.344 120.225 -1.881 RESID 12 (C): HA 5.126 5.126 4.846 0.280 RESID 12 (C): C 175.014 175.014 173.366 1.648 RESID 12 (C): CA 59.549 59.549 58.859 0.690 RESID 12 (C): CB 29.319 29.319 30.185 -0.866 RESID 12 (C): H 8.460 8.460 7.808 0.652 RESID 13 (V): N 128.765 128.765 127.093 1.672 RESID 13 (V): HA 4.389 4.389 4.776 -0.387 RESID 13 (V): C 174.912 174.912 174.778 0.134 RESID 13 (V): CA 62.294 62.294 62.269 0.025 RESID 13 (V): CB 33.468 33.468 32.812 0.656 RESID 13 (V): H 9.878 9.878 8.610 1.268 RESID 14 (I): N 128.270 128.270 128.163 0.107 RESID 14 (I): HA 5.200 5.200 5.266 -0.066 RESID 14 (I): C 174.098 174.098 174.734 -0.636 RESID 14 (I): CA 60.304 60.304 59.394 0.910 RESID 14 (I): CB 41.544 41.544 40.889 0.655 RESID 14 (I): H 8.841 8.841 8.864 -0.023 RESID 15 (Y): N 125.475 125.475 129.023 -3.548 RESID 15 (Y): HA 5.109 5.109 5.194 -0.085 RESID 15 (Y): C 173.023 173.023 174.061 -1.038 RESID 15 (Y): CA 55.886 55.886 55.674 0.212 RESID 15 (Y): CB 42.813 42.813 40.576 2.237 RESID 15 (Y): H 8.023 8.023 8.820 -0.797 RESID 16 (I): N 128.262 128.262 129.599 -1.337 RESID 16 (I): HA 4.367 4.367 4.348 0.019 RESID 16 (I): C 173.895 173.895 174.780 -0.885 RESID 16 (I): CA 59.688 59.688 60.981 -1.293 RESID 16 (I): CB 36.912 36.912 38.191 -1.279 RESID 16 (I): H 8.708 8.708 8.432 0.276 RESID 17 (N): N 126.842 126.842 125.514 1.328 RESID 17 (N): HA 4.661 4.661 4.618 0.043 RESID 17 (N): C 174.171 174.171 174.406 -0.235 RESID 17 (N): CA 52.887 52.887 51.720 1.167 RESID 17 (N): CB 42.944 42.944 41.451 1.493 RESID 17 (N): H 8.974 8.974 8.533 0.441 RESID 18 (G): N 113.508 113.508 111.881 1.627 RESID 18 (G): C 172.529 172.529 173.529 -1.000 RESID 18 (G): CA 45.185 45.185 44.747 0.438 RESID 18 (G): H 8.727 8.727 8.110 0.617 RESID 19 (Y): N 121.021 121.021 122.619 -1.598 RESID 19 (Y): HA 4.450 4.450 4.471 -0.021 RESID 19 (Y): C 176.147 176.147 175.196 0.951 RESID 19 (Y): CA 58.982 58.982 58.082 0.900 RESID 19 (Y): CB 38.701 38.701 38.599 0.103 RESID 19 (Y): H 8.651 8.651 8.135 0.516 RESID 20 (T): N 117.677 117.677 116.215 1.462 RESID 20 (T): HA 4.279 4.279 4.509 -0.230 RESID 20 (T): C 171.803 171.803 173.679 -1.876 RESID 20 (T): CA 59.986 59.986 60.238 -0.252 RESID 20 (T): CB 73.362 73.362 71.024 2.338 RESID 20 (T): H 7.242 7.242 8.148 -0.906 RESID 21 (K): N 120.592 120.592 123.502 -2.910 RESID 21 (K): HA 4.047 4.047 4.742 -0.695 RESID 21 (K): CA 54.030 54.030 52.492 1.538 RESID 21 (K): CB 34.826 34.826 32.693 2.133 RESID 21 (K): H 7.718 7.718 8.496 -0.778 RESID 22 (P): HA 4.590 4.590 4.469 0.121 RESID 22 (P): C 175.043 175.043 176.798 -1.755 RESID 22 (P): CA 62.948 62.948 62.324 0.624 RESID 22 (P): CB 34.540 34.540 32.783 1.757 RESID 23 (G): N 105.352 105.352 106.305 -0.953 RESID 23 (G): C 172.762 172.762 175.952 -3.190 RESID 23 (G): CA 44.880 44.880 44.782 0.098 RESID 23 (G): H 8.356 8.356 8.521 -0.165 RESID 24 (R): N 119.274 119.274 123.048 -3.774 RESID 24 (R): HA 3.275 3.275 3.635 -0.360 RESID 24 (R): C 176.263 176.263 178.326 -2.063 RESID 24 (R): CA 59.920 59.920 58.799 1.121 RESID 24 (R): CB 30.331 30.331 29.381 0.950 RESID 24 (R): H 7.813 7.813 8.812 -0.999 RESID 25 (L): N 116.403 116.403 115.601 0.802 RESID 25 (L): HA 3.690 3.690 4.396 -0.706 RESID 25 (L): C 179.562 179.562 178.916 0.646 RESID 25 (L): CA 58.391 58.391 57.190 1.202 RESID 25 (L): CB 40.844 40.844 40.743 0.101 RESID 25 (L): H 8.156 8.156 8.036 0.120 RESID 26 (Q): N 118.294 118.294 119.037 -0.743 RESID 26 (Q): HA 3.966 3.966 4.109 -0.143 RESID 26 (Q): C 179.358 179.358 178.480 0.878 RESID 26 (Q): CA 59.322 59.322 58.016 1.306 RESID 26 (Q): CB 28.057 28.057 28.317 -0.260 RESID 26 (Q): H 7.423 7.423 7.539 -0.116 RESID 27 (L): N 119.419 119.419 120.248 -0.829 RESID 27 (L): HA 3.928 3.928 3.683 0.245 RESID 27 (L): C 178.777 178.777 178.846 -0.069 RESID 27 (L): CA 58.024 58.024 58.401 -0.378 RESID 27 (L): CB 41.890 41.890 41.559 0.331 RESID 27 (L): H 8.127 8.127 8.232 -0.105 RESID 28 (H): N 118.332 118.332 117.483 0.849 RESID 28 (H): HA 3.742 3.742 3.946 -0.204 RESID 28 (H): C 177.121 177.121 177.914 -0.793 RESID 28 (H): CA 57.798 57.798 59.503 -1.705 RESID 28 (H): CB 29.441 29.441 29.415 0.026 RESID 28 (H): H 8.727 8.727 7.813 0.914 RESID 29 (E): N 116.699 116.699 119.139 -2.440 RESID 29 (E): HA 3.978 3.978 4.001 -0.023 RESID 29 (E): C 178.951 178.951 178.935 0.016 RESID 29 (E): CA 59.276 59.276 58.980 0.296 RESID 29 (E): CB 29.684 29.684 29.222 0.462 RESID 29 (E): H 7.518 7.518 7.635 -0.117 RESID 30 (M): N 118.090 118.090 117.010 1.080 RESID 30 (M): HA 4.055 4.055 4.219 -0.164 RESID 30 (M): C 177.992 177.992 178.720 -0.728 RESID 30 (M): CA 60.040 60.040 57.048 2.992 RESID 30 (M): CB 34.522 34.522 31.923 2.599 RESID 30 (M): H 7.766 7.766 7.698 0.068 RESID 31 (I): N 118.458 118.458 118.144 0.314 RESID 31 (I): HA 3.252 3.252 3.043 0.209 RESID 31 (I): C 178.007 178.007 178.181 -0.174 RESID 31 (I): CA 64.891 64.891 64.448 0.443 RESID 31 (I): CB 38.182 38.182 37.804 0.378 RESID 31 (I): H 8.337 8.337 7.872 0.465 RESID 32 (V): N 117.878 117.878 120.027 -2.149 RESID 32 (V): HA 4.003 4.003 4.216 -0.213 RESID 32 (V): C 180.884 180.884 178.862 2.022 RESID 32 (V): CA 65.376 65.376 65.676 -0.300 RESID 32 (V): CB 31.997 31.997 32.067 -0.070 RESID 32 (V): H 7.888 7.888 7.591 0.297 RESID 33 (L): N 123.609 123.609 117.632 5.977 RESID 33 (L): HA 4.073 4.073 4.121 -0.048 RESID 33 (L): C 177.498 177.498 177.397 0.101 RESID 33 (L): CA 57.662 57.662 56.721 0.941 RESID 33 (L): CB 42.290 42.290 40.829 1.461 RESID 33 (L): H 8.281 8.281 7.835 0.446 RESID 34 (H): N 113.272 113.272 115.140 -1.868 RESID 34 (H): HA 4.715 4.715 4.720 -0.005 RESID 34 (H): C 175.464 175.464 175.509 -0.045 RESID 34 (H): CA 56.396 56.396 55.590 0.806 RESID 34 (H): CB 29.768 29.768 30.776 -1.008 RESID 34 (H): H 7.319 7.319 7.536 -0.217 RESID 35 (G): N 104.307 104.307 107.476 -3.169 RESID 35 (G): C 174.985 174.985 173.887 1.098 RESID 35 (G): CA 47.314 47.314 45.445 1.869 RESID 35 (G): H 7.392 7.392 7.976 -0.584 RESID 36 (G): N 108.630 108.630 106.878 1.752 RESID 36 (G): C 171.701 171.701 172.944 -1.243 RESID 36 (G): CA 44.392 44.392 43.679 0.713 RESID 36 (G): H 8.763 8.763 7.894 0.869 RESID 37 (K): N 115.119 115.119 122.360 -7.241 RESID 37 (K): HA 4.614 4.614 4.939 -0.325 RESID 37 (K): C 174.302 174.302 175.224 -0.922 RESID 37 (K): CA 54.319 54.319 54.031 0.288 RESID 37 (K): CB 37.250 37.250 35.796 1.454 RESID 37 (K): H 7.406 7.406 8.030 -0.624 RESID 38 (F): N 117.196 117.196 121.366 -4.170 RESID 38 (F): HA 5.888 5.888 5.767 0.121 RESID 38 (F): C 173.604 173.604 174.253 -0.649 RESID 38 (F): CA 54.852 54.852 54.672 0.180 RESID 38 (F): CB 43.379 43.379 41.697 1.682 RESID 38 (F): H 7.844 7.844 8.460 -0.616 RESID 39 (L): N 119.576 119.576 122.626 -3.050 RESID 39 (L): HA 4.604 4.604 4.705 -0.101 RESID 39 (L): CA 52.661 52.661 53.588 -0.927 RESID 39 (L): CB 45.901 45.901 44.764 1.137 RESID 39 (L): H 8.223 8.223 8.728 -0.505 RESID 40 (H): HA 4.639 4.639 4.637 0.002 RESID 40 (H): C 174.694 174.694 174.636 0.058 RESID 40 (H): CA 58.670 58.670 58.075 0.595 RESID 40 (H): CB 31.890 31.890 30.454 1.436 RESID 41 (Y): N 115.005 115.005 118.101 -3.096 RESID 41 (Y): HA 4.660 4.660 4.267 0.393 RESID 41 (Y): C 173.023 173.023 173.085 -0.062 RESID 41 (Y): CA 55.898 55.898 57.087 -1.188 RESID 41 (Y): CB 40.313 40.313 39.590 0.723 RESID 41 (Y): H 7.363 7.363 7.406 -0.043 RESID 42 (L): N 121.687 121.687 126.312 -4.625 RESID 42 (L): HA 3.888 3.888 4.308 -0.419 RESID 42 (L): CA 54.041 54.041 53.875 0.166 RESID 42 (L): CB 41.096 41.096 41.978 -0.882 RESID 42 (L): H 8.252 8.252 7.411 0.841 RESID 46 (K): HA 4.234 4.234 4.843 -0.609 RESID 46 (K): CA 56.885 56.885 55.948 0.937 RESID 46 (K): CB 32.542 32.542 31.271 1.270 RESID 47 (T): HA 4.168 4.168 4.416 -0.248 RESID 47 (T): C 174.186 174.186 173.865 0.321 RESID 47 (T): CA 62.706 62.706 62.439 0.267 RESID 47 (T): CB 69.762 69.762 69.150 0.612 RESID 48 (V): N 123.218 123.218 120.331 2.887 RESID 48 (V): HA 3.843 3.843 4.464 -0.621 RESID 48 (V): C 174.985 174.985 174.686 0.299 RESID 48 (V): CA 62.146 62.146 60.072 2.074 RESID 48 (V): CB 33.167 33.167 35.279 -2.112 RESID 48 (V): H 7.771 7.771 7.352 0.419 RESID 49 (T): N 116.982 116.982 115.850 1.132 RESID 49 (T): HA 4.319 4.319 4.488 -0.169 RESID 49 (T): C 176.118 176.118 174.561 1.557 RESID 49 (T): CA 62.831 62.831 62.202 0.629 RESID 49 (T): CB 69.114 69.114 69.911 -0.797 RESID 49 (T): H 9.798 9.798 8.331 1.467 RESID 50 (H): N 121.799 121.799 120.118 1.681 RESID 50 (H): HA 4.916 4.916 5.131 -0.215 RESID 50 (H): C 172.849 172.849 173.242 -0.393 RESID 50 (H): CA 56.654 56.654 55.326 1.328 RESID 50 (H): CB 34.649 34.649 33.107 1.542 RESID 50 (H): H 7.596 7.596 8.145 -0.549 RESID 51 (I): N 123.013 123.013 124.847 -1.834 RESID 51 (I): HA 4.980 4.980 4.696 0.284 RESID 51 (I): C 174.505 174.505 174.661 -0.156 RESID 51 (I): CA 58.967 58.967 60.307 -1.340 RESID 51 (I): CB 39.153 39.153 40.066 -0.913 RESID 51 (I): H 8.996 8.996 8.557 0.439 RESID 52 (V): N 127.413 127.413 128.563 -1.150 RESID 52 (V): HA 5.302 5.302 4.425 0.877 RESID 52 (V): C 174.084 174.084 174.393 -0.309 RESID 52 (V): CA 59.207 59.207 61.460 -2.253 RESID 52 (V): CB 33.259 33.259 31.296 1.963 RESID 52 (V): H 8.821 8.821 8.334 0.487 RESID 53 (A): N 127.601 127.601 130.077 -2.476 RESID 53 (A): HA 4.622 4.622 5.366 -0.744 RESID 53 (A): C 174.680 174.680 175.870 -1.190 RESID 53 (A): CA 50.910 50.910 50.940 -0.030 RESID 53 (A): CB 23.160 23.160 23.018 0.142 RESID 53 (A): H 8.967 8.967 8.822 0.144 RESID 54 (S): N 113.005 113.005 116.416 -3.411 RESID 54 (S): HA 4.657 4.657 4.613 0.044 RESID 54 (S): C 174.229 174.229 174.667 -0.438 RESID 54 (S): CA 59.671 59.671 58.627 1.044 RESID 54 (S): CB 64.852 64.852 64.343 0.509 RESID 54 (S): H 9.303 9.303 8.804 0.499 RESID 55 (N): N 117.475 117.475 121.564 -4.089 RESID 55 (N): HA 4.601 4.601 4.914 -0.313 RESID 55 (N): C 173.052 173.052 173.413 -0.361 RESID 55 (N): CA 53.125 53.125 53.343 -0.218 RESID 55 (N): CB 40.610 40.610 38.923 1.687 RESID 55 (N): H 7.917 7.917 8.460 -0.543 RESID 56 (L): N 122.146 122.146 126.131 -3.985 RESID 56 (L): HA 4.800 4.800 4.741 0.059 RESID 56 (L): CA 51.905 51.905 52.093 -0.188 RESID 56 (L): CB 44.592 44.592 44.541 0.051 RESID 56 (L): H 8.792 8.792 8.124 0.668 RESID 57 (P): HA 4.565 4.565 4.663 -0.098 RESID 57 (P): CA 62.190 62.190 62.282 -0.092 RESID 57 (P): CB 32.499 32.499 32.701 -0.202 RESID 58 (L): HA 3.920 3.920 3.974 -0.054 RESID 58 (L): C 178.806 178.806 178.496 0.310 RESID 58 (L): CA 59.172 59.172 58.338 0.834 RESID 58 (L): CB 41.589 41.589 41.671 -0.082 RESID 59 (K): N 115.039 115.039 117.946 -2.907 RESID 59 (K): HA 3.972 3.972 4.077 -0.105 RESID 59 (K): C 179.053 179.053 178.885 0.168 RESID 59 (K): CA 59.524 59.524 58.766 0.758 RESID 59 (K): CB 32.411 32.411 31.531 0.880 RESID 59 (K): H 8.763 8.763 8.470 0.293 RESID 60 (K): N 116.433 116.433 119.392 -2.959 RESID 60 (K): HA 3.960 3.960 4.031 -0.071 RESID 60 (K): C 176.874 176.874 179.123 -2.249 RESID 60 (K): CA 55.721 55.721 57.354 -1.633 RESID 60 (K): CB 31.933 31.933 32.101 -0.168 RESID 60 (K): H 7.158 7.158 7.451 -0.293 RESID 61 (R): N 120.369 120.369 120.089 0.280 RESID 61 (R): HA 3.824 3.824 4.166 -0.342 RESID 61 (R): C 179.213 179.213 177.682 1.531 RESID 61 (R): CA 59.814 59.814 59.474 0.340 RESID 61 (R): CB 29.870 29.870 30.209 -0.339 RESID 61 (R): H 7.902 7.902 7.794 0.108 RESID 62 (I): N 117.956 117.956 118.612 -0.656 RESID 62 (I): HA 3.808 3.808 3.783 0.025 RESID 62 (I): C 178.966 178.966 178.561 0.405 RESID 62 (I): CA 64.162 64.162 64.660 -0.498 RESID 62 (I): CB 38.019 38.019 37.881 0.138 RESID 62 (I): H 7.727 7.727 7.578 0.149 RESID 63 (E): N 121.877 121.877 121.590 0.287 RESID 63 (E): HA 3.950 3.950 4.007 -0.057 RESID 63 (E): C 178.792 178.792 177.510 1.282 RESID 63 (E): CA 59.302 59.302 58.953 0.349 RESID 63 (E): CB 29.822 29.822 29.593 0.229 RESID 63 (E): H 7.713 7.713 7.824 -0.111 RESID 64 (F): N 115.684 115.684 117.153 -1.469 RESID 64 (F): HA 5.078 5.078 5.046 0.032 RESID 64 (F): C 175.886 175.886 174.864 1.022 RESID 64 (F): CA 53.859 53.859 55.746 -1.887 RESID 64 (F): CB 37.431 37.431 38.574 -1.143 RESID 64 (F): H 8.077 8.077 7.546 0.531 RESID 65 (A): N 122.616 122.616 122.915 -0.299 RESID 65 (A): HA 4.164 4.164 4.197 -0.033 RESID 65 (A): C 178.356 178.356 178.314 0.042 RESID 65 (A): CA 55.421 55.421 54.695 0.726 RESID 65 (A): CB 19.243 19.243 19.016 0.227 RESID 65 (A): H 7.290 7.290 7.128 0.162 RESID 66 (N): N 112.567 112.567 115.752 -3.185 RESID 66 (N): HA 4.605 4.605 4.423 0.182 RESID 66 (N): C 174.374 174.374 175.106 -0.732 RESID 66 (N): CA 53.354 53.354 54.248 -0.894 RESID 66 (N): CB 37.919 37.919 38.372 -0.453 RESID 66 (N): H 8.602 8.602 8.544 0.058 RESID 67 (Y): N 118.682 118.682 118.217 0.465 RESID 67 (Y): HA 4.528 4.528 4.346 0.182 RESID 67 (Y): C 175.072 175.072 175.857 -0.785 RESID 67 (Y): CA 56.641 56.641 56.602 0.039 RESID 67 (Y): CB 40.822 40.822 38.681 2.140 RESID 67 (Y): H 7.873 7.873 7.357 0.516 RESID 68 (K): N 121.419 121.419 124.860 -3.441 RESID 68 (K): HA 3.800 3.800 4.281 -0.481 RESID 68 (K): C 174.491 174.491 176.059 -1.568 RESID 68 (K): CA 56.246 56.246 55.232 1.014 RESID 68 (K): CB 32.664 32.664 31.002 1.662 RESID 68 (K): H 7.771 7.771 8.261 -0.490 RESID 69 (V): N 126.113 126.113 125.100 1.013 RESID 69 (V): HA 5.182 5.182 5.210 -0.028 RESID 69 (V): C 176.365 176.365 175.477 0.888 RESID 69 (V): CA 60.879 60.879 61.448 -0.569 RESID 69 (V): CB 32.355 32.355 31.907 0.449 RESID 69 (V): H 8.384 8.384 7.941 0.443 RESID 70 (V): N 120.358 120.358 121.373 -1.015 RESID 70 (V): HA 5.377 5.377 5.016 0.361 RESID 70 (V): C 174.040 174.040 174.990 -0.950 RESID 70 (V): CA 57.849 57.849 59.316 -1.467 RESID 70 (V): CB 36.753 36.753 36.164 0.589 RESID 70 (V): H 9.390 9.390 8.988 0.402 RESID 71 (S): N 114.634 114.634 115.752 -1.118 RESID 71 (S): HA 5.630 5.630 5.514 0.116 RESID 71 (S): CA 60.584 60.584 55.060 5.524 RESID 71 (S): CB 60.367 60.367 62.718 -2.351 RESID 71 (S): H 8.354 8.354 7.995 0.359 RESID 72 (P): HA 4.136 4.136 4.280 -0.144 RESID 72 (P): C 177.193 177.193 177.609 -0.416 RESID 72 (P): CA 65.062 65.062 65.481 -0.419 RESID 72 (P): CB 32.339 32.339 31.807 0.532 RESID 73 (D): N 115.868 115.868 117.771 -1.903 RESID 73 (D): HA 4.202 4.202 4.327 -0.125 RESID 73 (D): C 175.450 175.450 177.572 -2.122 RESID 73 (D): CA 56.426 56.426 58.250 -1.824 RESID 73 (D): CB 39.355 39.355 39.837 -0.482 RESID 73 (D): H 8.427 8.427 8.466 -0.039 RESID 74 (W): N 121.252 121.252 121.629 -0.377 RESID 74 (W): HA 2.618 2.618 3.352 -0.734 RESID 74 (W): C 178.472 178.472 177.294 1.178 RESID 74 (W): CA 61.015 61.015 61.264 -0.249 RESID 74 (W): CB 28.730 28.730 29.176 -0.446 RESID 74 (W): H 7.833 7.833 7.473 0.360 RESID 75 (I): N 116.185 116.185 118.717 -2.532 RESID 75 (I): HA 3.244 3.244 3.454 -0.210 RESID 75 (I): C 176.728 176.728 177.922 -1.194 RESID 75 (I): CA 62.895 62.895 64.322 -1.427 RESID 75 (I): CB 37.221 37.221 37.447 -0.226 RESID 75 (I): H 6.969 6.969 7.416 -0.447 RESID 76 (V): N 117.042 117.042 120.572 -3.530 RESID 76 (V): HA 3.196 3.196 3.362 -0.166 RESID 76 (V): C 178.675 178.675 177.743 0.932 RESID 76 (V): CA 66.945 66.945 67.451 -0.506 RESID 76 (V): CB 32.645 32.645 31.230 1.415 RESID 76 (V): H 7.056 7.056 7.650 -0.594 RESID 77 (D): N 120.009 120.009 119.072 0.937 RESID 77 (D): HA 4.304 4.304 4.375 -0.071 RESID 77 (D): C 178.515 178.515 178.411 0.104 RESID 77 (D): CA 56.998 56.998 57.501 -0.503 RESID 77 (D): CB 38.850 38.850 41.034 -2.184 RESID 77 (D): H 9.171 9.171 7.721 1.450 RESID 78 (S): N 117.973 117.973 116.321 1.652 RESID 78 (S): HA 4.391 4.391 4.165 0.226 RESID 78 (S): C 175.290 175.290 176.567 -1.277 RESID 78 (S): CA 62.948 62.948 61.885 1.063 RESID 78 (S): CB 63.080 63.080 62.974 0.106 RESID 78 (S): H 7.056 7.056 7.805 -0.749 RESID 79 (V): N 119.889 119.889 121.149 -1.260 RESID 79 (V): HA 2.908 2.908 3.347 -0.439 RESID 79 (V): C 179.169 179.169 177.401 1.768 RESID 79 (V): CA 66.864 66.864 66.186 0.678 RESID 79 (V): CB 30.830 30.830 31.465 -0.635 RESID 79 (V): H 7.596 7.596 7.757 -0.161 RESID 80 (K): N 121.062 121.062 119.030 2.032 RESID 80 (K): HA 3.890 3.890 4.035 -0.145 RESID 80 (K): C 178.806 178.806 178.558 0.248 RESID 80 (K): CA 59.779 59.779 59.046 0.733 RESID 80 (K): CB 32.331 32.331 32.479 -0.148 RESID 80 (K): H 7.946 7.946 7.381 0.565 RESID 81 (E): N 115.870 115.870 116.208 -0.338 RESID 81 (E): HA 4.128 4.128 4.337 -0.209 RESID 81 (E): C 174.912 174.912 176.548 -1.636 RESID 81 (E): CA 56.470 56.470 55.846 0.624 RESID 81 (E): CB 29.613 29.613 29.575 0.038 RESID 81 (E): H 8.063 8.063 7.877 0.186 RESID 82 (A): N 122.380 122.380 120.128 2.252 RESID 82 (A): HA 3.708 3.708 3.942 -0.234 RESID 82 (A): C 175.711 175.711 176.073 -0.362 RESID 82 (A): CA 52.461 52.461 53.361 -0.900 RESID 82 (A): CB 16.581 16.581 17.478 -0.897 RESID 82 (A): H 7.931 7.931 7.796 0.135 RESID 83 (R): N 115.619 115.619 115.452 0.167 RESID 83 (R): HA 4.190 4.190 4.711 -0.521 RESID 83 (R): C 172.050 172.050 173.668 -1.618 RESID 83 (R): CA 55.162 55.162 53.557 1.605 RESID 83 (R): CB 32.355 32.355 32.606 -0.251 RESID 83 (R): H 8.165 8.165 7.533 0.632 RESID 84 (L): N 120.648 120.648 122.678 -2.030 RESID 84 (L): HA 3.716 3.716 4.317 -0.601 RESID 84 (L): C 176.917 176.917 175.457 1.460 RESID 84 (L): CA 54.985 54.985 53.634 1.351 RESID 84 (L): CB 41.311 41.311 42.131 -0.820 RESID 84 (L): H 8.325 8.325 8.341 -0.016 RESID 85 (L): N 132.955 132.955 129.792 3.163 RESID 85 (L): HA 4.597 4.597 4.870 -0.273 RESID 85 (L): CA 53.648 53.648 51.908 1.740 RESID 85 (L): CB 40.363 40.363 42.020 -1.657 RESID 85 (L): H 7.946 7.946 8.288 -0.342 RESID 86 (P): HA 4.585 4.585 4.089 0.496 RESID 86 (P): C 178.835 178.835 177.792 1.043 RESID 86 (P): CA 63.775 63.775 63.060 0.715 RESID 86 (P): CB 31.549 31.549 30.725 0.824 RESID 87 (W): N 128.323 128.323 127.091 1.232 RESID 87 (W): HA 3.635 3.635 3.734 -0.099 RESID 87 (W): C 177.963 177.963 177.404 0.559 RESID 87 (W): CA 59.553 59.553 59.265 0.288 RESID 87 (W): CB 26.961 26.961 27.239 -0.278 RESID 87 (W): H 8.369 8.369 7.765 0.604 RESID 88 (Q): N 120.928 120.928 116.833 4.095 RESID 88 (Q): HA 2.905 2.905 4.074 -1.169 RESID 88 (Q): C 178.196 178.196 176.683 1.513 RESID 88 (Q): CA 59.922 59.922 57.946 1.976 RESID 88 (Q): CB 26.460 26.460 27.095 -0.635 RESID 88 (Q): H 8.354 8.354 7.975 0.379 RESID 89 (N): N 116.452 116.452 117.535 -1.083 RESID 89 (N): HA 4.299 4.299 4.471 -0.172 RESID 89 (N): C 174.752 174.752 176.314 -1.562 RESID 89 (N): CA 54.131 54.131 54.813 -0.682 RESID 89 (N): CB 37.361 37.361 38.662 -1.301 RESID 89 (N): H 7.304 7.304 7.613 -0.309 RESID 90 (Y): N 118.336 118.336 115.542 2.794 RESID 90 (Y): HA 4.614 4.614 4.552 0.062 RESID 90 (Y): C 174.534 174.534 175.285 -0.751 RESID 90 (Y): CA 57.534 57.534 57.696 -0.162 RESID 90 (Y): CB 40.153 40.153 38.676 1.477 RESID 90 (Y): H 8.048 8.048 7.554 0.494 RESID 91 (S): N 114.053 114.053 116.362 -2.309 RESID 91 (S): HA 5.015 5.015 4.693 0.322 RESID 91 (S): C 176.205 176.205 174.627 1.578 RESID 91 (S): CA 58.037 58.037 59.274 -1.237 RESID 91 (S): CB 64.342 64.342 63.020 1.322 RESID 91 (S): H 7.012 7.012 7.589 -0.577 RESID 92 (L): N 126.106 126.106 125.794 0.312 RESID 92 (L): HA 4.605 4.605 4.450 0.155 RESID 92 (L): C 177.687 177.687 178.540 -0.853 RESID 92 (L): CA 55.405 55.405 55.425 -0.020 RESID 92 (L): CB 42.887 42.887 41.031 1.856 RESID 92 (L): H 8.777 8.777 8.380 0.397 RESID 93 (T): N 112.458 112.458 111.775 0.683 RESID 93 (T): HA 4.489 4.489 4.083 0.406 RESID 93 (T): C 173.851 173.851 175.270 -1.419 RESID 93 (T): CA 61.318 61.318 64.569 -3.251 RESID 93 (T): CB 69.853 69.853 68.820 1.033 RESID 93 (T): H 8.252 8.252 7.893 0.359 N HA C CA CB H RESID 7 (K): ----- 0.094 1.281 -1.832 0.527 ----- RESID 8 (I): -0.510 -0.101 0.507 1.642 1.034 -0.077 RESID 9 (F): -2.406 0.256 -2.753 -0.740 -0.828 0.857 RESID 10 (K): -0.616 -0.244 0.351 -0.025 0.590 -1.241 RESID 11 (N): 0.640 -0.378 1.365 2.746 -1.651 0.359 RESID 12 (C): -1.881 0.280 1.648 0.690 -0.866 0.652 RESID 13 (V): 1.672 -0.387 0.134 0.025 0.656 1.268 RESID 14 (I): 0.107 -0.066 -0.636 0.910 0.655 -0.023 RESID 15 (Y): -3.548 -0.085 -1.038 0.212 2.237 -0.797 RESID 16 (I): -1.337 0.019 -0.885 -1.293 -1.279 0.276 RESID 17 (N): 1.328 0.043 -0.235 1.167 1.493 0.441 RESID 18 (G): 1.627 ----- -1.000 0.438 ----- 0.617 RESID 19 (Y): -1.598 -0.021 0.951 0.900 0.103 0.516 RESID 20 (T): 1.462 -0.230 -1.876 -0.252 2.338 -0.906 RESID 21 (K): -2.910 -0.695 ----- 1.538 2.133 -0.778 RESID 22 (P): ----- 0.121 -1.755 0.624 1.757 ----- RESID 23 (G): -0.953 ----- -3.190 0.098 ----- -0.165 RESID 24 (R): -3.774 -0.360 -2.063 1.121 0.950 -0.999 RESID 25 (L): 0.802 -0.706 0.646 1.202 0.101 0.120 RESID 26 (Q): -0.743 -0.143 0.878 1.306 -0.260 -0.116 RESID 27 (L): -0.829 0.245 -0.069 -0.378 0.331 -0.105 RESID 28 (H): 0.849 -0.204 -0.793 -1.705 0.026 0.914 RESID 29 (E): -2.440 -0.023 0.016 0.296 0.462 -0.117 RESID 30 (M): 1.080 -0.164 -0.728 2.992 2.599 0.068 RESID 31 (I): 0.314 0.209 -0.174 0.443 0.378 0.465 RESID 32 (V): -2.149 -0.213 2.022 -0.300 -0.070 0.297 RESID 33 (L): 5.977 -0.048 0.101 0.941 1.461 0.446 RESID 34 (H): -1.868 -0.005 -0.045 0.806 -1.008 -0.217 RESID 35 (G): -3.169 ----- 1.098 1.869 ----- -0.584 RESID 36 (G): 1.752 ----- -1.243 0.713 ----- 0.869 RESID 37 (K): -7.241 -0.325 -0.922 0.288 1.454 -0.624 RESID 38 (F): -4.170 0.121 -0.649 0.180 1.682 -0.616 RESID 39 (L): -3.050 -0.101 ----- -0.927 1.137 -0.505 RESID 40 (H): ----- 0.002 0.058 0.595 1.436 ----- RESID 41 (Y): -3.096 0.393 -0.062 -1.188 0.723 -0.043 RESID 42 (L): -4.625 -0.419 ----- 0.166 -0.882 0.841 RESID 46 (K): ----- -0.609 ----- 0.937 1.270 ----- RESID 47 (T): ----- -0.248 0.321 0.267 0.612 ----- RESID 48 (V): 2.887 -0.621 0.299 2.074 -2.112 0.419 RESID 49 (T): 1.132 -0.169 1.557 0.629 -0.797 1.467 RESID 50 (H): 1.681 -0.215 -0.393 1.328 1.542 -0.549 RESID 51 (I): -1.834 0.284 -0.156 -1.340 -0.913 0.439 RESID 52 (V): -1.150 0.877 -0.309 -2.253 1.963 0.487 RESID 53 (A): -2.476 -0.744 -1.190 -0.030 0.142 0.144 RESID 54 (S): -3.411 0.044 -0.438 1.044 0.509 0.499 RESID 55 (N): -4.089 -0.313 -0.361 -0.218 1.687 -0.543 RESID 56 (L): -3.985 0.059 ----- -0.188 0.051 0.668 RESID 57 (P): ----- -0.098 ----- -0.092 -0.202 ----- RESID 58 (L): ----- -0.054 0.310 0.834 -0.082 ----- RESID 59 (K): -2.907 -0.105 0.168 0.758 0.880 0.293 RESID 60 (K): -2.959 -0.071 -2.249 -1.633 -0.168 -0.293 RESID 61 (R): 0.280 -0.342 1.531 0.340 -0.339 0.108 RESID 62 (I): -0.656 0.025 0.405 -0.498 0.138 0.149 RESID 63 (E): 0.287 -0.057 1.282 0.349 0.229 -0.111 RESID 64 (F): -1.469 0.032 1.022 -1.887 -1.143 0.531 RESID 65 (A): -0.299 -0.033 0.042 0.726 0.227 0.162 RESID 66 (N): -3.185 0.182 -0.732 -0.894 -0.453 0.058 RESID 67 (Y): 0.465 0.182 -0.785 0.039 2.140 0.516 RESID 68 (K): -3.441 -0.481 -1.568 1.014 1.662 -0.490 RESID 69 (V): 1.013 -0.028 0.888 -0.569 0.449 0.443 RESID 70 (V): -1.015 0.361 -0.950 -1.467 0.589 0.402 RESID 71 (S): -1.118 0.116 ----- 5.524 -2.351 0.359 RESID 72 (P): ----- -0.144 -0.416 -0.419 0.532 ----- RESID 73 (D): -1.903 -0.125 -2.122 -1.824 -0.482 -0.039 RESID 74 (W): -0.377 -0.734 1.178 -0.249 -0.446 0.360 RESID 75 (I): -2.532 -0.210 -1.194 -1.427 -0.226 -0.447 RESID 76 (V): -3.530 -0.166 0.932 -0.506 1.415 -0.594 RESID 77 (D): 0.937 -0.071 0.104 -0.503 -2.184 1.450 RESID 78 (S): 1.652 0.226 -1.277 1.063 0.106 -0.749 RESID 79 (V): -1.260 -0.439 1.768 0.678 -0.635 -0.161 RESID 80 (K): 2.032 -0.145 0.248 0.733 -0.148 0.565 RESID 81 (E): -0.338 -0.209 -1.636 0.624 0.038 0.186 RESID 82 (A): 2.252 -0.234 -0.362 -0.900 -0.897 0.135 RESID 83 (R): 0.167 -0.521 -1.618 1.605 -0.251 0.632 RESID 84 (L): -2.030 -0.601 1.460 1.351 -0.820 -0.016 RESID 85 (L): 3.163 -0.273 ----- 1.740 -1.657 -0.342 RESID 86 (P): ----- 0.496 1.043 0.715 0.824 ----- RESID 87 (W): 1.232 -0.099 0.559 0.288 -0.278 0.604 RESID 88 (Q): 4.095 -1.169 1.513 1.976 -0.635 0.379 RESID 89 (N): -1.083 -0.172 -1.562 -0.682 -1.301 -0.309 RESID 90 (Y): 2.794 0.062 -0.751 -0.162 1.477 0.494 RESID 91 (S): -2.309 0.322 1.578 -1.237 1.322 -0.577 RESID 92 (L): 0.312 0.155 -0.853 -0.020 1.856 0.397 RESID 93 (T): 0.683 0.406 -1.419 -3.251 1.033 0.359 DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 75 Average Difference: 0.768 +/- 2.297 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 89 Average Difference: 0.109 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 76 Average Difference: 0.174 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 1.292 ppm Count: 85 Average Difference: -0.247 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 81 Average Difference: -0.294 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 75 Average Difference: -0.114 +/- 0.558 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.590 -0.808 RESID 4 (Q): CA 56.878 56.878 55.645 1.233 RESID 4 (Q): CB 29.441 29.441 30.167 -0.726 RESID 7 (K): HA 4.554 4.554 4.560 -0.006 RESID 7 (K): C 178.298 178.298 177.718 0.580 RESID 7 (K): CA 54.750 54.750 56.153 -1.403 RESID 7 (K): CB 32.593 32.593 31.326 1.267 RESID 8 (I): N 119.676 119.676 121.423 -1.747 RESID 8 (I): HA 3.584 3.584 3.503 0.081 RESID 8 (I): C 177.164 177.164 176.430 0.734 RESID 8 (I): CA 65.912 65.912 64.505 1.407 RESID 8 (I): CB 38.974 38.974 37.648 1.326 RESID 8 (I): H 7.633 7.633 7.772 -0.139 RESID 9 (F): N 113.639 113.639 113.073 0.566 RESID 9 (F): HA 4.912 4.912 4.750 0.162 RESID 9 (F): C 174.520 174.520 176.257 -1.737 RESID 9 (F): CA 57.039 57.039 56.674 0.365 RESID 9 (F): CB 37.714 37.714 38.135 -0.421 RESID 9 (F): H 8.403 8.403 7.842 0.561 RESID 10 (K): N 120.104 120.104 121.975 -1.871 RESID 10 (K): HA 4.143 4.143 4.201 -0.058 RESID 10 (K): C 177.600 177.600 177.865 -0.265 RESID 10 (K): CA 58.508 58.508 59.135 -0.627 RESID 10 (K): CB 32.440 32.440 32.051 0.389 RESID 10 (K): H 7.328 7.328 7.622 -0.294 RESID 11 (N): N 116.960 116.960 115.520 1.440 RESID 11 (N): HA 4.545 4.545 4.689 -0.144 RESID 11 (N): C 175.566 175.566 175.026 0.540 RESID 11 (N): CA 55.479 55.479 53.649 1.830 RESID 11 (N): CB 37.528 37.528 39.153 -1.625 RESID 11 (N): H 8.984 8.984 8.649 0.335 RESID 12 (C): N 118.344 118.344 119.620 -1.276 RESID 12 (C): HA 5.126 5.126 4.467 0.659 RESID 12 (C): C 175.014 175.014 174.166 0.848 RESID 12 (C): CA 59.549 59.549 60.633 -1.084 RESID 12 (C): CB 29.319 29.319 28.768 0.551 RESID 12 (C): H 8.460 8.460 8.112 0.348 RESID 13 (V): N 128.765 128.765 125.335 3.430 RESID 13 (V): HA 4.389 4.389 4.616 -0.227 RESID 13 (V): C 174.912 174.912 174.894 0.018 RESID 13 (V): CA 62.294 62.294 61.493 0.801 RESID 13 (V): CB 33.468 33.468 32.562 0.906 RESID 13 (V): H 9.878 9.878 8.468 1.410 RESID 14 (I): N 128.270 128.270 128.165 0.105 RESID 14 (I): HA 5.200 5.200 5.139 0.061 RESID 14 (I): C 174.098 174.098 175.044 -0.946 RESID 14 (I): CA 60.304 60.304 59.824 0.480 RESID 14 (I): CB 41.544 41.544 40.417 1.127 RESID 14 (I): H 8.841 8.841 8.665 0.176 RESID 15 (Y): N 125.475 125.475 129.268 -3.793 RESID 15 (Y): HA 5.109 5.109 5.338 -0.229 RESID 15 (Y): C 173.023 173.023 173.828 -0.805 RESID 15 (Y): CA 55.886 55.886 55.733 0.152 RESID 15 (Y): CB 42.813 42.813 41.528 1.285 RESID 15 (Y): H 8.023 8.023 8.858 -0.835 RESID 16 (I): N 128.262 128.262 127.718 0.544 RESID 16 (I): HA 4.367 4.367 3.907 0.460 RESID 16 (I): C 173.895 173.895 173.383 0.512 RESID 16 (I): CA 59.688 59.688 60.407 -0.719 RESID 16 (I): CB 36.912 36.912 38.852 -1.940 RESID 16 (I): H 8.708 8.708 8.626 0.082 RESID 17 (N): N 126.842 126.842 124.285 2.557 RESID 17 (N): HA 4.661 4.661 4.690 -0.029 RESID 17 (N): C 174.171 174.171 174.378 -0.207 RESID 17 (N): CA 52.887 52.887 51.545 1.341 RESID 17 (N): CB 42.944 42.944 41.173 1.770 RESID 17 (N): H 8.974 8.974 8.152 0.822 RESID 18 (G): N 113.508 113.508 112.845 0.663 RESID 18 (G): C 172.529 172.529 173.636 -1.107 RESID 18 (G): CA 45.185 45.185 44.579 0.606 RESID 18 (G): H 8.727 8.727 8.109 0.618 RESID 19 (Y): N 121.021 121.021 121.222 -0.201 RESID 19 (Y): HA 4.450 4.450 4.559 -0.109 RESID 19 (Y): C 176.147 176.147 175.326 0.821 RESID 19 (Y): CA 58.982 58.982 58.252 0.730 RESID 19 (Y): CB 38.701 38.701 38.712 -0.011 RESID 19 (Y): H 8.651 8.651 8.473 0.178 RESID 20 (T): N 117.677 117.677 115.462 2.215 RESID 20 (T): HA 4.279 4.279 5.026 -0.747 RESID 20 (T): C 171.803 171.803 174.129 -2.326 RESID 20 (T): CA 59.986 59.986 59.688 0.298 RESID 20 (T): CB 73.362 73.362 71.498 1.864 RESID 20 (T): H 7.242 7.242 8.282 -1.040 RESID 21 (K): N 120.592 120.592 124.171 -3.579 RESID 21 (K): HA 4.047 4.047 4.753 -0.706 RESID 21 (K): CA 54.030 54.030 52.847 1.183 RESID 21 (K): CB 34.826 34.826 31.883 2.943 RESID 21 (K): H 7.718 7.718 8.610 -0.892 RESID 22 (P): HA 4.590 4.590 4.502 0.088 RESID 22 (P): C 175.043 175.043 176.720 -1.677 RESID 22 (P): CA 62.948 62.948 62.409 0.539 RESID 22 (P): CB 34.540 34.540 32.877 1.663 RESID 23 (G): N 105.352 105.352 106.205 -0.853 RESID 23 (G): C 172.762 172.762 175.865 -3.103 RESID 23 (G): CA 44.880 44.880 45.086 -0.206 RESID 23 (G): H 8.356 8.356 8.647 -0.291 RESID 24 (R): N 119.274 119.274 124.527 -5.253 RESID 24 (R): HA 3.275 3.275 3.649 -0.374 RESID 24 (R): C 176.263 176.263 177.959 -1.696 RESID 24 (R): CA 59.920 59.920 58.626 1.294 RESID 24 (R): CB 30.331 30.331 29.531 0.800 RESID 24 (R): H 7.813 7.813 8.745 -0.932 RESID 25 (L): N 116.403 116.403 116.845 -0.442 RESID 25 (L): HA 3.690 3.690 4.290 -0.600 RESID 25 (L): C 179.562 179.562 178.777 0.785 RESID 25 (L): CA 58.391 58.391 57.417 0.974 RESID 25 (L): CB 40.844 40.844 40.961 -0.117 RESID 25 (L): H 8.156 8.156 7.997 0.159 RESID 26 (Q): N 118.294 118.294 119.118 -0.824 RESID 26 (Q): HA 3.966 3.966 4.258 -0.292 RESID 26 (Q): C 179.358 179.358 178.564 0.794 RESID 26 (Q): CA 59.322 59.322 58.260 1.062 RESID 26 (Q): CB 28.057 28.057 28.873 -0.817 RESID 26 (Q): H 7.423 7.423 7.646 -0.223 RESID 27 (L): N 119.419 119.419 119.596 -0.177 RESID 27 (L): HA 3.928 3.928 3.717 0.211 RESID 27 (L): C 178.777 178.777 179.033 -0.256 RESID 27 (L): CA 58.024 58.024 58.034 -0.010 RESID 27 (L): CB 41.890 41.890 41.672 0.218 RESID 27 (L): H 8.127 8.127 7.718 0.409 RESID 28 (H): N 118.332 118.332 117.401 0.931 RESID 28 (H): HA 3.742 3.742 3.933 -0.191 RESID 28 (H): C 177.121 177.121 177.538 -0.417 RESID 28 (H): CA 57.798 57.798 59.730 -1.932 RESID 28 (H): CB 29.441 29.441 29.631 -0.190 RESID 28 (H): H 8.727 8.727 8.201 0.526 RESID 29 (E): N 116.699 116.699 119.916 -3.217 RESID 29 (E): HA 3.978 3.978 3.904 0.074 RESID 29 (E): C 178.951 178.951 179.043 -0.092 RESID 29 (E): CA 59.276 59.276 59.136 0.140 RESID 29 (E): CB 29.684 29.684 29.469 0.215 RESID 29 (E): H 7.518 7.518 7.706 -0.188 RESID 30 (M): N 118.090 118.090 117.630 0.460 RESID 30 (M): HA 4.055 4.055 4.256 -0.201 RESID 30 (M): C 177.992 177.992 178.921 -0.929 RESID 30 (M): CA 60.040 60.040 57.295 2.745 RESID 30 (M): CB 34.522 34.522 31.682 2.840 RESID 30 (M): H 7.766 7.766 7.939 -0.173 RESID 31 (I): N 118.458 118.458 119.812 -1.354 RESID 31 (I): HA 3.252 3.252 3.542 -0.290 RESID 31 (I): C 178.007 178.007 178.286 -0.279 RESID 31 (I): CA 64.891 64.891 65.158 -0.267 RESID 31 (I): CB 38.182 38.182 37.402 0.780 RESID 31 (I): H 8.337 8.337 7.509 0.828 RESID 32 (V): N 117.878 117.878 120.035 -2.157 RESID 32 (V): HA 4.003 4.003 3.945 0.058 RESID 32 (V): C 180.884 180.884 178.840 2.044 RESID 32 (V): CA 65.376 65.376 65.814 -0.438 RESID 32 (V): CB 31.997 31.997 31.726 0.271 RESID 32 (V): H 7.888 7.888 7.784 0.104 RESID 33 (L): N 123.609 123.609 118.922 4.687 RESID 33 (L): HA 4.073 4.073 4.060 0.013 RESID 33 (L): C 177.498 177.498 177.793 -0.295 RESID 33 (L): CA 57.662 57.662 57.230 0.432 RESID 33 (L): CB 42.290 42.290 40.715 1.575 RESID 33 (L): H 8.281 8.281 7.886 0.395 RESID 34 (H): N 113.272 113.272 115.405 -2.133 RESID 34 (H): HA 4.715 4.715 4.919 -0.204 RESID 34 (H): C 175.464 175.464 175.742 -0.278 RESID 34 (H): CA 56.396 56.396 55.150 1.246 RESID 34 (H): CB 29.768 29.768 29.013 0.755 RESID 34 (H): H 7.319 7.319 7.660 -0.341 RESID 35 (G): N 104.307 104.307 107.137 -2.830 RESID 35 (G): C 174.985 174.985 174.337 0.648 RESID 35 (G): CA 47.314 47.314 45.709 1.605 RESID 35 (G): H 7.392 7.392 8.039 -0.647 RESID 36 (G): N 108.630 108.630 107.441 1.189 RESID 36 (G): C 171.701 171.701 173.076 -1.375 RESID 36 (G): CA 44.392 44.392 43.939 0.453 RESID 36 (G): H 8.763 8.763 7.882 0.881 RESID 37 (K): N 115.119 115.119 122.080 -6.961 RESID 37 (K): HA 4.614 4.614 4.996 -0.382 RESID 37 (K): C 174.302 174.302 175.239 -0.937 RESID 37 (K): CA 54.319 54.319 54.228 0.091 RESID 37 (K): CB 37.250 37.250 35.724 1.526 RESID 37 (K): H 7.406 7.406 8.083 -0.677 RESID 38 (F): N 117.196 117.196 120.383 -3.187 RESID 38 (F): HA 5.888 5.888 5.622 0.266 RESID 38 (F): C 173.604 173.604 173.925 -0.321 RESID 38 (F): CA 54.852 54.852 55.062 -0.210 RESID 38 (F): CB 43.379 43.379 41.763 1.616 RESID 38 (F): H 7.844 7.844 8.317 -0.473 RESID 39 (L): N 119.576 119.576 121.923 -2.347 RESID 39 (L): HA 4.604 4.604 4.740 -0.136 RESID 39 (L): CA 52.661 52.661 53.385 -0.724 RESID 39 (L): CB 45.901 45.901 45.789 0.112 RESID 39 (L): H 8.223 8.223 8.443 -0.220 RESID 40 (H): HA 4.639 4.639 4.389 0.250 RESID 40 (H): C 174.694 174.694 174.612 0.082 RESID 40 (H): CA 58.670 58.670 57.711 0.959 RESID 40 (H): CB 31.890 31.890 30.395 1.495 RESID 41 (Y): N 115.005 115.005 117.811 -2.806 RESID 41 (Y): HA 4.660 4.660 4.129 0.531 RESID 41 (Y): C 173.023 173.023 173.253 -0.230 RESID 41 (Y): CA 55.898 55.898 57.205 -1.307 RESID 41 (Y): CB 40.313 40.313 40.294 0.019 RESID 41 (Y): H 7.363 7.363 7.485 -0.122 RESID 42 (L): N 121.687 121.687 126.028 -4.341 RESID 42 (L): HA 3.888 3.888 4.270 -0.382 RESID 42 (L): CA 54.041 54.041 53.608 0.433 RESID 42 (L): CB 41.096 41.096 42.317 -1.221 RESID 42 (L): H 8.252 8.252 7.563 0.689 RESID 46 (K): HA 4.234 4.234 4.845 -0.611 RESID 46 (K): CA 56.885 56.885 55.828 1.056 RESID 46 (K): CB 32.542 32.542 29.813 2.729 RESID 47 (T): HA 4.168 4.168 4.263 -0.095 RESID 47 (T): C 174.186 174.186 173.973 0.213 RESID 47 (T): CA 62.706 62.706 63.295 -0.589 RESID 47 (T): CB 69.762 69.762 69.366 0.396 RESID 48 (V): N 123.218 123.218 120.751 2.467 RESID 48 (V): HA 3.843 3.843 4.345 -0.502 RESID 48 (V): C 174.985 174.985 176.003 -1.018 RESID 48 (V): CA 62.146 62.146 60.431 1.715 RESID 48 (V): CB 33.167 33.167 34.237 -1.070 RESID 48 (V): H 7.771 7.771 7.606 0.165 RESID 49 (T): N 116.982 116.982 116.971 0.011 RESID 49 (T): HA 4.319 4.319 4.337 -0.018 RESID 49 (T): C 176.118 176.118 174.623 1.495 RESID 49 (T): CA 62.831 62.831 62.452 0.379 RESID 49 (T): CB 69.114 69.114 70.081 -0.967 RESID 49 (T): H 9.798 9.798 8.627 1.171 RESID 50 (H): N 121.799 121.799 119.314 2.485 RESID 50 (H): HA 4.916 4.916 5.253 -0.337 RESID 50 (H): C 172.849 172.849 173.548 -0.699 RESID 50 (H): CA 56.654 56.654 55.140 1.514 RESID 50 (H): CB 34.649 34.649 33.780 0.869 RESID 50 (H): H 7.596 7.596 8.240 -0.644 RESID 51 (I): N 123.013 123.013 121.879 1.134 RESID 51 (I): HA 4.980 4.980 5.146 -0.166 RESID 51 (I): C 174.505 174.505 174.789 -0.284 RESID 51 (I): CA 58.967 58.967 59.816 -0.849 RESID 51 (I): CB 39.153 39.153 41.734 -2.581 RESID 51 (I): H 8.996 8.996 8.433 0.563 RESID 52 (V): N 127.413 127.413 125.402 2.011 RESID 52 (V): HA 5.302 5.302 4.687 0.615 RESID 52 (V): C 174.084 174.084 174.649 -0.565 RESID 52 (V): CA 59.207 59.207 61.401 -2.194 RESID 52 (V): CB 33.259 33.259 32.746 0.513 RESID 52 (V): H 8.821 8.821 8.630 0.191 RESID 53 (A): N 127.601 127.601 128.478 -0.877 RESID 53 (A): HA 4.622 4.622 5.147 -0.525 RESID 53 (A): C 174.680 174.680 176.400 -1.720 RESID 53 (A): CA 50.910 50.910 51.026 -0.116 RESID 53 (A): CB 23.160 23.160 22.405 0.755 RESID 53 (A): H 8.967 8.967 8.726 0.241 RESID 54 (S): N 113.005 113.005 116.709 -3.704 RESID 54 (S): HA 4.657 4.657 4.346 0.311 RESID 54 (S): C 174.229 174.229 174.247 -0.018 RESID 54 (S): CA 59.671 59.671 60.956 -1.285 RESID 54 (S): CB 64.852 64.852 63.791 1.061 RESID 54 (S): H 9.303 9.303 8.854 0.449 RESID 55 (N): N 117.475 117.475 116.952 0.523 RESID 55 (N): HA 4.601 4.601 4.860 -0.259 RESID 55 (N): C 173.052 173.052 173.334 -0.282 RESID 55 (N): CA 53.125 53.125 52.898 0.227 RESID 55 (N): CB 40.610 40.610 40.783 -0.173 RESID 55 (N): H 7.917 7.917 8.059 -0.142 RESID 56 (L): N 122.146 122.146 125.116 -2.970 RESID 56 (L): HA 4.800 4.800 4.895 -0.095 RESID 56 (L): CA 51.905 51.905 51.980 -0.075 RESID 56 (L): CB 44.592 44.592 44.502 0.090 RESID 56 (L): H 8.792 8.792 8.510 0.282 RESID 57 (P): HA 4.565 4.565 4.824 -0.259 RESID 57 (P): CA 62.190 62.190 62.326 -0.136 RESID 57 (P): CB 32.499 32.499 33.376 -0.877 RESID 58 (L): HA 3.920 3.920 3.938 -0.018 RESID 58 (L): C 178.806 178.806 178.878 -0.072 RESID 58 (L): CA 59.172 59.172 58.978 0.194 RESID 58 (L): CB 41.589 41.589 41.456 0.133 RESID 59 (K): N 115.039 115.039 118.541 -3.502 RESID 59 (K): HA 3.972 3.972 3.991 -0.019 RESID 59 (K): C 179.053 179.053 178.616 0.437 RESID 59 (K): CA 59.524 59.524 58.776 0.748 RESID 59 (K): CB 32.411 32.411 31.570 0.841 RESID 59 (K): H 8.763 8.763 8.544 0.219 RESID 60 (K): N 116.433 116.433 118.174 -1.741 RESID 60 (K): HA 3.960 3.960 4.115 -0.155 RESID 60 (K): C 176.874 176.874 179.523 -2.649 RESID 60 (K): CA 55.721 55.721 57.638 -1.917 RESID 60 (K): CB 31.933 31.933 32.093 -0.160 RESID 60 (K): H 7.158 7.158 7.691 -0.533 RESID 61 (R): N 120.369 120.369 119.919 0.450 RESID 61 (R): HA 3.824 3.824 4.200 -0.376 RESID 61 (R): C 179.213 179.213 178.213 1.000 RESID 61 (R): CA 59.814 59.814 59.704 0.110 RESID 61 (R): CB 29.870 29.870 30.101 -0.231 RESID 61 (R): H 7.902 7.902 7.981 -0.079 RESID 62 (I): N 117.956 117.956 118.614 -0.658 RESID 62 (I): HA 3.808 3.808 3.780 0.028 RESID 62 (I): C 178.966 178.966 178.296 0.670 RESID 62 (I): CA 64.162 64.162 64.792 -0.630 RESID 62 (I): CB 38.019 38.019 37.712 0.307 RESID 62 (I): H 7.727 7.727 7.614 0.113 RESID 63 (E): N 121.877 121.877 119.981 1.896 RESID 63 (E): HA 3.950 3.950 4.072 -0.122 RESID 63 (E): C 178.792 178.792 177.544 1.248 RESID 63 (E): CA 59.302 59.302 58.028 1.274 RESID 63 (E): CB 29.822 29.822 29.452 0.370 RESID 63 (E): H 7.713 7.713 7.929 -0.216 RESID 64 (F): N 115.684 115.684 117.416 -1.732 RESID 64 (F): HA 5.078 5.078 5.092 -0.014 RESID 64 (F): C 175.886 175.886 175.315 0.571 RESID 64 (F): CA 53.859 53.859 55.957 -2.098 RESID 64 (F): CB 37.431 37.431 38.298 -0.867 RESID 64 (F): H 8.077 8.077 7.873 0.204 RESID 65 (A): N 122.616 122.616 124.237 -1.621 RESID 65 (A): HA 4.164 4.164 4.229 -0.065 RESID 65 (A): C 178.356 178.356 178.255 0.101 RESID 65 (A): CA 55.421 55.421 54.847 0.574 RESID 65 (A): CB 19.243 19.243 18.871 0.372 RESID 65 (A): H 7.290 7.290 7.228 0.062 RESID 66 (N): N 112.567 112.567 114.691 -2.124 RESID 66 (N): HA 4.605 4.605 4.592 0.013 RESID 66 (N): C 174.374 174.374 174.468 -0.094 RESID 66 (N): CA 53.354 53.354 54.224 -0.870 RESID 66 (N): CB 37.919 37.919 38.677 -0.758 RESID 66 (N): H 8.602 8.602 8.590 0.012 RESID 67 (Y): N 118.682 118.682 118.074 0.608 RESID 67 (Y): HA 4.528 4.528 4.499 0.029 RESID 67 (Y): C 175.072 175.072 175.852 -0.780 RESID 67 (Y): CA 56.641 56.641 57.472 -0.831 RESID 67 (Y): CB 40.822 40.822 38.414 2.408 RESID 67 (Y): H 7.873 7.873 7.606 0.267 RESID 68 (K): N 121.419 121.419 125.599 -4.180 RESID 68 (K): HA 3.800 3.800 4.319 -0.519 RESID 68 (K): C 174.491 174.491 176.364 -1.873 RESID 68 (K): CA 56.246 56.246 55.349 0.897 RESID 68 (K): CB 32.664 32.664 30.076 2.588 RESID 68 (K): H 7.771 7.771 8.169 -0.398 RESID 69 (V): N 126.113 126.113 121.847 4.266 RESID 69 (V): HA 5.182 5.182 5.032 0.150 RESID 69 (V): C 176.365 176.365 175.263 1.102 RESID 69 (V): CA 60.879 60.879 61.526 -0.647 RESID 69 (V): CB 32.355 32.355 31.994 0.361 RESID 69 (V): H 8.384 8.384 8.018 0.366 RESID 70 (V): N 120.358 120.358 119.735 0.623 RESID 70 (V): HA 5.377 5.377 5.236 0.141 RESID 70 (V): C 174.040 174.040 175.183 -1.143 RESID 70 (V): CA 57.849 57.849 58.895 -1.046 RESID 70 (V): CB 36.753 36.753 35.730 1.022 RESID 70 (V): H 9.390 9.390 8.932 0.458 RESID 71 (S): N 114.634 114.634 116.328 -1.694 RESID 71 (S): HA 5.630 5.630 5.590 0.040 RESID 71 (S): CA 60.584 60.584 55.603 4.981 RESID 71 (S): CB 60.367 60.367 62.427 -2.060 RESID 71 (S): H 8.354 8.354 8.182 0.172 RESID 72 (P): HA 4.136 4.136 4.311 -0.175 RESID 72 (P): C 177.193 177.193 177.695 -0.502 RESID 72 (P): CA 65.062 65.062 65.377 -0.315 RESID 72 (P): CB 32.339 32.339 31.820 0.519 RESID 73 (D): N 115.868 115.868 118.593 -2.725 RESID 73 (D): HA 4.202 4.202 4.271 -0.070 RESID 73 (D): C 175.450 175.450 177.740 -2.290 RESID 73 (D): CA 56.426 56.426 58.032 -1.606 RESID 73 (D): CB 39.355 39.355 39.859 -0.504 RESID 73 (D): H 8.427 8.427 8.468 -0.041 RESID 74 (W): N 121.252 121.252 121.664 -0.412 RESID 74 (W): HA 2.618 2.618 3.594 -0.976 RESID 74 (W): C 178.472 178.472 177.351 1.121 RESID 74 (W): CA 61.015 61.015 61.679 -0.664 RESID 74 (W): CB 28.730 28.730 29.315 -0.585 RESID 74 (W): H 7.833 7.833 7.456 0.377 RESID 75 (I): N 116.185 116.185 119.096 -2.911 RESID 75 (I): HA 3.244 3.244 3.563 -0.319 RESID 75 (I): C 176.728 176.728 177.929 -1.201 RESID 75 (I): CA 62.895 62.895 64.704 -1.809 RESID 75 (I): CB 37.221 37.221 37.417 -0.196 RESID 75 (I): H 6.969 6.969 7.348 -0.379 RESID 76 (V): N 117.042 117.042 119.832 -2.790 RESID 76 (V): HA 3.196 3.196 3.500 -0.304 RESID 76 (V): C 178.675 178.675 178.224 0.451 RESID 76 (V): CA 66.945 66.945 66.727 0.218 RESID 76 (V): CB 32.645 32.645 30.803 1.842 RESID 76 (V): H 7.056 7.056 7.706 -0.650 RESID 77 (D): N 120.009 120.009 119.102 0.907 RESID 77 (D): HA 4.304 4.304 4.374 -0.070 RESID 77 (D): C 178.515 178.515 178.347 0.168 RESID 77 (D): CA 56.998 56.998 56.942 0.056 RESID 77 (D): CB 38.850 38.850 40.632 -1.782 RESID 77 (D): H 9.171 9.171 7.924 1.247 RESID 78 (S): N 117.973 117.973 116.285 1.688 RESID 78 (S): HA 4.391 4.391 4.057 0.334 RESID 78 (S): C 175.290 175.290 176.268 -0.978 RESID 78 (S): CA 62.948 62.948 62.156 0.792 RESID 78 (S): CB 63.080 63.080 62.989 0.091 RESID 78 (S): H 7.056 7.056 7.662 -0.606 RESID 79 (V): N 119.889 119.889 120.947 -1.058 RESID 79 (V): HA 2.908 2.908 3.598 -0.690 RESID 79 (V): C 179.169 179.169 177.623 1.546 RESID 79 (V): CA 66.864 66.864 65.594 1.270 RESID 79 (V): CB 30.830 30.830 31.613 -0.783 RESID 79 (V): H 7.596 7.596 7.398 0.198 RESID 80 (K): N 121.062 121.062 117.794 3.268 RESID 80 (K): HA 3.890 3.890 4.089 -0.199 RESID 80 (K): C 178.806 178.806 178.156 0.650 RESID 80 (K): CA 59.779 59.779 58.225 1.554 RESID 80 (K): CB 32.331 32.331 32.294 0.037 RESID 80 (K): H 7.946 7.946 7.669 0.277 RESID 81 (E): N 115.870 115.870 115.729 0.141 RESID 81 (E): HA 4.128 4.128 4.399 -0.271 RESID 81 (E): C 174.912 174.912 175.932 -1.020 RESID 81 (E): CA 56.470 56.470 55.829 0.641 RESID 81 (E): CB 29.613 29.613 30.660 -1.047 RESID 81 (E): H 8.063 8.063 7.675 0.388 RESID 82 (A): N 122.380 122.380 120.666 1.714 RESID 82 (A): HA 3.708 3.708 3.935 -0.227 RESID 82 (A): C 175.711 175.711 175.677 0.034 RESID 82 (A): CA 52.461 52.461 53.441 -0.980 RESID 82 (A): CB 16.581 16.581 17.291 -0.710 RESID 82 (A): H 7.931 7.931 7.860 0.071 RESID 83 (R): N 115.619 115.619 114.773 0.846 RESID 83 (R): HA 4.190 4.190 4.559 -0.369 RESID 83 (R): C 172.050 172.050 173.848 -1.798 RESID 83 (R): CA 55.162 55.162 53.894 1.268 RESID 83 (R): CB 32.355 32.355 32.720 -0.365 RESID 83 (R): H 8.165 8.165 7.792 0.373 RESID 84 (L): N 120.648 120.648 122.998 -2.350 RESID 84 (L): HA 3.716 3.716 4.267 -0.551 RESID 84 (L): C 176.917 176.917 175.520 1.397 RESID 84 (L): CA 54.985 54.985 54.095 0.890 RESID 84 (L): CB 41.311 41.311 41.557 -0.246 RESID 84 (L): H 8.325 8.325 8.408 -0.083 RESID 85 (L): N 132.955 132.955 129.422 3.533 RESID 85 (L): HA 4.597 4.597 4.877 -0.280 RESID 85 (L): CA 53.648 53.648 51.895 1.753 RESID 85 (L): CB 40.363 40.363 42.365 -2.002 RESID 85 (L): H 7.946 7.946 7.935 0.011 RESID 86 (P): HA 4.585 4.585 4.653 -0.068 RESID 86 (P): C 178.835 178.835 178.191 0.644 RESID 86 (P): CA 63.775 63.775 63.270 0.505 RESID 86 (P): CB 31.549 31.549 31.578 -0.029 RESID 87 (W): N 128.323 128.323 126.460 1.863 RESID 87 (W): HA 3.635 3.635 3.468 0.167 RESID 87 (W): C 177.963 177.963 177.030 0.933 RESID 87 (W): CA 59.553 59.553 59.628 -0.075 RESID 87 (W): CB 26.961 26.961 27.535 -0.574 RESID 87 (W): H 8.369 8.369 8.902 -0.533 RESID 88 (Q): N 120.928 120.928 116.893 4.035 RESID 88 (Q): HA 2.905 2.905 3.260 -0.355 RESID 88 (Q): C 178.196 178.196 176.321 1.875 RESID 88 (Q): CA 59.922 59.922 57.174 2.748 RESID 88 (Q): CB 26.460 26.460 26.792 -0.332 RESID 88 (Q): H 8.354 8.354 7.300 1.054 RESID 89 (N): N 116.452 116.452 116.637 -0.185 RESID 89 (N): HA 4.299 4.299 4.340 -0.041 RESID 89 (N): C 174.752 174.752 175.719 -0.967 RESID 89 (N): CA 54.131 54.131 54.636 -0.505 RESID 89 (N): CB 37.361 37.361 38.994 -1.633 RESID 89 (N): H 7.304 7.304 7.402 -0.098 RESID 90 (Y): N 118.336 118.336 115.163 3.173 RESID 90 (Y): HA 4.614 4.614 4.623 -0.009 RESID 90 (Y): C 174.534 174.534 174.687 -0.153 RESID 90 (Y): CA 57.534 57.534 56.446 1.088 RESID 90 (Y): CB 40.153 40.153 39.289 0.864 RESID 90 (Y): H 8.048 8.048 7.605 0.443 RESID 91 (S): N 114.053 114.053 116.692 -2.639 RESID 91 (S): HA 5.015 5.015 4.646 0.369 RESID 91 (S): C 176.205 176.205 174.728 1.477 RESID 91 (S): CA 58.037 58.037 58.414 -0.377 RESID 91 (S): CB 64.342 64.342 62.300 2.042 RESID 91 (S): H 7.012 7.012 7.514 -0.502 RESID 92 (L): N 126.106 126.106 125.298 0.808 RESID 92 (L): HA 4.605 4.605 4.310 0.295 RESID 92 (L): C 177.687 177.687 177.758 -0.071 RESID 92 (L): CA 55.405 55.405 55.828 -0.423 RESID 92 (L): CB 42.887 42.887 41.457 1.430 RESID 92 (L): H 8.777 8.777 8.500 0.277 RESID 93 (T): N 112.458 112.458 111.946 0.512 RESID 93 (T): HA 4.489 4.489 4.272 0.217 RESID 93 (T): C 173.851 173.851 174.929 -1.078 RESID 93 (T): CA 61.318 61.318 64.397 -3.079 RESID 93 (T): CB 69.853 69.853 69.502 0.351 RESID 93 (T): H 8.252 8.252 7.772 0.480 N HA C CA CB H RESID 7 (K): ----- -0.006 0.580 -1.403 1.267 ----- RESID 8 (I): -1.747 0.081 0.734 1.407 1.326 -0.139 RESID 9 (F): 0.566 0.162 -1.737 0.365 -0.421 0.561 RESID 10 (K): -1.871 -0.058 -0.265 -0.627 0.389 -0.294 RESID 11 (N): 1.440 -0.144 0.540 1.830 -1.625 0.335 RESID 12 (C): -1.276 0.659 0.848 -1.084 0.551 0.348 RESID 13 (V): 3.430 -0.227 0.018 0.801 0.906 1.410 RESID 14 (I): 0.105 0.061 -0.946 0.480 1.127 0.176 RESID 15 (Y): -3.793 -0.229 -0.805 0.152 1.285 -0.835 RESID 16 (I): 0.544 0.460 0.512 -0.719 -1.940 0.082 RESID 17 (N): 2.557 -0.029 -0.207 1.341 1.770 0.822 RESID 18 (G): 0.663 ----- -1.107 0.606 ----- 0.618 RESID 19 (Y): -0.201 -0.109 0.821 0.730 -0.011 0.178 RESID 20 (T): 2.215 -0.747 -2.326 0.298 1.864 -1.040 RESID 21 (K): -3.579 -0.706 ----- 1.183 2.943 -0.892 RESID 22 (P): ----- 0.088 -1.677 0.539 1.663 ----- RESID 23 (G): -0.853 ----- -3.103 -0.206 ----- -0.291 RESID 24 (R): -5.253 -0.374 -1.696 1.294 0.800 -0.932 RESID 25 (L): -0.442 -0.600 0.785 0.974 -0.117 0.159 RESID 26 (Q): -0.824 -0.292 0.794 1.062 -0.817 -0.223 RESID 27 (L): -0.177 0.211 -0.256 -0.010 0.218 0.409 RESID 28 (H): 0.931 -0.191 -0.417 -1.932 -0.190 0.526 RESID 29 (E): -3.217 0.074 -0.092 0.140 0.215 -0.188 RESID 30 (M): 0.460 -0.201 -0.929 2.745 2.840 -0.173 RESID 31 (I): -1.354 -0.290 -0.279 -0.267 0.780 0.828 RESID 32 (V): -2.157 0.058 2.044 -0.438 0.271 0.104 RESID 33 (L): 4.687 0.013 -0.295 0.432 1.575 0.395 RESID 34 (H): -2.133 -0.204 -0.278 1.246 0.755 -0.341 RESID 35 (G): -2.830 ----- 0.648 1.605 ----- -0.647 RESID 36 (G): 1.189 ----- -1.375 0.453 ----- 0.881 RESID 37 (K): -6.961 -0.382 -0.937 0.091 1.526 -0.677 RESID 38 (F): -3.187 0.266 -0.321 -0.210 1.616 -0.473 RESID 39 (L): -2.347 -0.136 ----- -0.724 0.112 -0.220 RESID 40 (H): ----- 0.250 0.082 0.959 1.495 ----- RESID 41 (Y): -2.806 0.531 -0.230 -1.307 0.019 -0.122 RESID 42 (L): -4.341 -0.382 ----- 0.433 -1.221 0.689 RESID 46 (K): ----- -0.611 ----- 1.056 2.729 ----- RESID 47 (T): ----- -0.095 0.213 -0.589 0.396 ----- RESID 48 (V): 2.467 -0.502 -1.018 1.715 -1.070 0.165 RESID 49 (T): 0.011 -0.018 1.495 0.379 -0.967 1.171 RESID 50 (H): 2.485 -0.337 -0.699 1.514 0.869 -0.644 RESID 51 (I): 1.134 -0.166 -0.284 -0.849 -2.581 0.563 RESID 52 (V): 2.011 0.615 -0.565 -2.194 0.513 0.191 RESID 53 (A): -0.877 -0.525 -1.720 -0.116 0.755 0.241 RESID 54 (S): -3.704 0.311 -0.018 -1.285 1.061 0.449 RESID 55 (N): 0.523 -0.259 -0.282 0.227 -0.173 -0.142 RESID 56 (L): -2.970 -0.095 ----- -0.075 0.090 0.282 RESID 57 (P): ----- -0.259 ----- -0.136 -0.877 ----- RESID 58 (L): ----- -0.018 -0.072 0.194 0.133 ----- RESID 59 (K): -3.502 -0.019 0.437 0.748 0.841 0.219 RESID 60 (K): -1.741 -0.155 -2.649 -1.917 -0.160 -0.533 RESID 61 (R): 0.450 -0.376 1.000 0.110 -0.231 -0.079 RESID 62 (I): -0.658 0.028 0.670 -0.630 0.307 0.113 RESID 63 (E): 1.896 -0.122 1.248 1.274 0.370 -0.216 RESID 64 (F): -1.732 -0.014 0.571 -2.098 -0.867 0.204 RESID 65 (A): -1.621 -0.065 0.101 0.574 0.372 0.062 RESID 66 (N): -2.124 0.013 -0.094 -0.870 -0.758 0.012 RESID 67 (Y): 0.608 0.029 -0.780 -0.831 2.408 0.267 RESID 68 (K): -4.180 -0.519 -1.873 0.897 2.588 -0.398 RESID 69 (V): 4.266 0.150 1.102 -0.647 0.361 0.366 RESID 70 (V): 0.623 0.141 -1.143 -1.046 1.022 0.458 RESID 71 (S): -1.694 0.040 ----- 4.981 -2.060 0.172 RESID 72 (P): ----- -0.175 -0.502 -0.315 0.519 ----- RESID 73 (D): -2.725 -0.070 -2.290 -1.606 -0.504 -0.041 RESID 74 (W): -0.412 -0.976 1.121 -0.664 -0.585 0.377 RESID 75 (I): -2.911 -0.319 -1.201 -1.809 -0.196 -0.379 RESID 76 (V): -2.790 -0.304 0.451 0.218 1.842 -0.650 RESID 77 (D): 0.907 -0.070 0.168 0.056 -1.782 1.247 RESID 78 (S): 1.688 0.334 -0.978 0.792 0.091 -0.606 RESID 79 (V): -1.058 -0.690 1.546 1.270 -0.783 0.198 RESID 80 (K): 3.268 -0.199 0.650 1.554 0.037 0.277 RESID 81 (E): 0.141 -0.271 -1.020 0.641 -1.047 0.388 RESID 82 (A): 1.714 -0.227 0.034 -0.980 -0.710 0.071 RESID 83 (R): 0.846 -0.369 -1.798 1.268 -0.365 0.373 RESID 84 (L): -2.350 -0.551 1.397 0.890 -0.246 -0.083 RESID 85 (L): 3.533 -0.280 ----- 1.753 -2.002 0.011 RESID 86 (P): ----- -0.068 0.644 0.505 -0.029 ----- RESID 87 (W): 1.863 0.167 0.933 -0.075 -0.574 -0.533 RESID 88 (Q): 4.035 -0.355 1.875 2.748 -0.332 1.054 RESID 89 (N): -0.185 -0.041 -0.967 -0.505 -1.633 -0.098 RESID 90 (Y): 3.173 -0.009 -0.153 1.088 0.864 0.443 RESID 91 (S): -2.639 0.369 1.477 -0.377 2.042 -0.502 RESID 92 (L): 0.808 0.295 -0.071 -0.423 1.430 0.277 RESID 93 (T): 0.512 0.217 -1.078 -3.079 0.351 0.480 DATA CS_STAT_INFO N RMS: 2.435 ppm Count: 75 Average Difference: 0.446 +/- 2.410 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 89 Average Difference: 0.100 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 76 Average Difference: 0.197 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 85 Average Difference: -0.198 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 81 Average Difference: -0.268 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 75 Average Difference: -0.083 +/- 0.514 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.053 -0.271 RESID 4 (Q): CA 56.878 56.878 56.432 0.446 RESID 4 (Q): CB 29.441 29.441 26.747 2.694 RESID 7 (K): HA 4.554 4.554 4.659 -0.105 RESID 7 (K): C 178.298 178.298 178.133 0.165 RESID 7 (K): CA 54.750 54.750 55.574 -0.824 RESID 7 (K): CB 32.593 32.593 31.747 0.846 RESID 8 (I): N 119.676 119.676 121.281 -1.605 RESID 8 (I): HA 3.584 3.584 3.640 -0.056 RESID 8 (I): C 177.164 177.164 176.196 0.968 RESID 8 (I): CA 65.912 65.912 64.181 1.731 RESID 8 (I): CB 38.974 38.974 37.698 1.276 RESID 8 (I): H 7.633 7.633 7.612 0.021 RESID 9 (F): N 113.639 113.639 112.488 1.151 RESID 9 (F): HA 4.912 4.912 4.787 0.125 RESID 9 (F): C 174.520 174.520 176.429 -1.909 RESID 9 (F): CA 57.039 57.039 56.638 0.401 RESID 9 (F): CB 37.714 37.714 38.512 -0.798 RESID 9 (F): H 8.403 8.403 7.629 0.774 RESID 10 (K): N 120.104 120.104 122.642 -2.538 RESID 10 (K): HA 4.143 4.143 4.258 -0.115 RESID 10 (K): C 177.600 177.600 177.960 -0.360 RESID 10 (K): CA 58.508 58.508 58.572 -0.064 RESID 10 (K): CB 32.440 32.440 32.266 0.174 RESID 10 (K): H 7.328 7.328 7.562 -0.234 RESID 11 (N): N 116.960 116.960 115.738 1.222 RESID 11 (N): HA 4.545 4.545 4.633 -0.088 RESID 11 (N): C 175.566 175.566 175.114 0.452 RESID 11 (N): CA 55.479 55.479 54.590 0.889 RESID 11 (N): CB 37.528 37.528 38.954 -1.426 RESID 11 (N): H 8.984 8.984 8.876 0.108 RESID 12 (C): N 118.344 118.344 118.417 -0.073 RESID 12 (C): HA 5.126 5.126 4.693 0.433 RESID 12 (C): C 175.014 175.014 173.593 1.421 RESID 12 (C): CA 59.549 59.549 59.502 0.047 RESID 12 (C): CB 29.319 29.319 29.329 -0.010 RESID 12 (C): H 8.460 8.460 8.037 0.423 RESID 13 (V): N 128.765 128.765 123.534 5.231 RESID 13 (V): HA 4.389 4.389 4.861 -0.472 RESID 13 (V): C 174.912 174.912 174.960 -0.048 RESID 13 (V): CA 62.294 62.294 61.784 0.510 RESID 13 (V): CB 33.468 33.468 33.484 -0.016 RESID 13 (V): H 9.878 9.878 8.699 1.179 RESID 14 (I): N 128.270 128.270 126.741 1.529 RESID 14 (I): HA 5.200 5.200 4.867 0.333 RESID 14 (I): C 174.098 174.098 175.000 -0.902 RESID 14 (I): CA 60.304 60.304 60.040 0.264 RESID 14 (I): CB 41.544 41.544 40.597 0.947 RESID 14 (I): H 8.841 8.841 8.602 0.239 RESID 15 (Y): N 125.475 125.475 128.654 -3.179 RESID 15 (Y): HA 5.109 5.109 5.650 -0.541 RESID 15 (Y): C 173.023 173.023 173.943 -0.920 RESID 15 (Y): CA 55.886 55.886 55.218 0.668 RESID 15 (Y): CB 42.813 42.813 42.589 0.224 RESID 15 (Y): H 8.023 8.023 9.011 -0.988 RESID 16 (I): N 128.262 128.262 125.139 3.123 RESID 16 (I): HA 4.367 4.367 3.915 0.452 RESID 16 (I): C 173.895 173.895 173.525 0.370 RESID 16 (I): CA 59.688 59.688 59.883 -0.195 RESID 16 (I): CB 36.912 36.912 39.149 -2.237 RESID 16 (I): H 8.708 8.708 8.159 0.549 RESID 17 (N): N 126.842 126.842 125.500 1.342 RESID 17 (N): HA 4.661 4.661 4.666 -0.005 RESID 17 (N): C 174.171 174.171 175.285 -1.114 RESID 17 (N): CA 52.887 52.887 51.342 1.545 RESID 17 (N): CB 42.944 42.944 41.032 1.912 RESID 17 (N): H 8.974 8.974 8.239 0.735 RESID 18 (G): N 113.508 113.508 113.725 -0.217 RESID 18 (G): C 172.529 172.529 172.950 -0.421 RESID 18 (G): CA 45.185 45.185 45.257 -0.072 RESID 18 (G): H 8.727 8.727 8.393 0.334 RESID 19 (Y): N 121.021 121.021 123.984 -2.963 RESID 19 (Y): HA 4.450 4.450 4.735 -0.285 RESID 19 (Y): C 176.147 176.147 174.606 1.541 RESID 19 (Y): CA 58.982 58.982 56.785 2.197 RESID 19 (Y): CB 38.701 38.701 39.630 -0.929 RESID 19 (Y): H 8.651 8.651 8.174 0.477 RESID 20 (T): N 117.677 117.677 114.022 3.655 RESID 20 (T): HA 4.279 4.279 4.508 -0.229 RESID 20 (T): C 171.803 171.803 173.119 -1.316 RESID 20 (T): CA 59.986 59.986 60.523 -0.536 RESID 20 (T): CB 73.362 73.362 71.490 1.872 RESID 20 (T): H 7.242 7.242 8.424 -1.182 RESID 21 (K): N 120.592 120.592 123.477 -2.885 RESID 21 (K): HA 4.047 4.047 4.758 -0.711 RESID 21 (K): CA 54.030 54.030 52.463 1.567 RESID 21 (K): CB 34.826 34.826 32.485 2.341 RESID 21 (K): H 7.718 7.718 8.425 -0.707 RESID 22 (P): HA 4.590 4.590 4.439 0.151 RESID 22 (P): C 175.043 175.043 176.780 -1.737 RESID 22 (P): CA 62.948 62.948 62.377 0.571 RESID 22 (P): CB 34.540 34.540 32.437 2.103 RESID 23 (G): N 105.352 105.352 105.828 -0.476 RESID 23 (G): C 172.762 172.762 176.060 -3.298 RESID 23 (G): CA 44.880 44.880 44.877 0.003 RESID 23 (G): H 8.356 8.356 8.447 -0.091 RESID 24 (R): N 119.274 119.274 123.323 -4.049 RESID 24 (R): HA 3.275 3.275 3.638 -0.363 RESID 24 (R): C 176.263 176.263 177.971 -1.708 RESID 24 (R): CA 59.920 59.920 58.636 1.284 RESID 24 (R): CB 30.331 30.331 29.617 0.714 RESID 24 (R): H 7.813 7.813 8.709 -0.896 RESID 25 (L): N 116.403 116.403 115.411 0.992 RESID 25 (L): HA 3.690 3.690 4.415 -0.725 RESID 25 (L): C 179.562 179.562 178.629 0.933 RESID 25 (L): CA 58.391 58.391 57.161 1.230 RESID 25 (L): CB 40.844 40.844 40.980 -0.136 RESID 25 (L): H 8.156 8.156 7.962 0.194 RESID 26 (Q): N 118.294 118.294 119.469 -1.175 RESID 26 (Q): HA 3.966 3.966 4.057 -0.091 RESID 26 (Q): C 179.358 179.358 178.373 0.985 RESID 26 (Q): CA 59.322 59.322 58.063 1.259 RESID 26 (Q): CB 28.057 28.057 28.253 -0.196 RESID 26 (Q): H 7.423 7.423 7.494 -0.071 RESID 27 (L): N 119.419 119.419 119.488 -0.069 RESID 27 (L): HA 3.928 3.928 3.761 0.167 RESID 27 (L): C 178.777 178.777 179.008 -0.231 RESID 27 (L): CA 58.024 58.024 57.939 0.085 RESID 27 (L): CB 41.890 41.890 41.479 0.411 RESID 27 (L): H 8.127 8.127 7.837 0.290 RESID 28 (H): N 118.332 118.332 117.241 1.091 RESID 28 (H): HA 3.742 3.742 3.796 -0.054 RESID 28 (H): C 177.121 177.121 177.708 -0.587 RESID 28 (H): CA 57.798 57.798 59.116 -1.318 RESID 28 (H): CB 29.441 29.441 29.202 0.239 RESID 28 (H): H 8.727 8.727 7.883 0.844 RESID 29 (E): N 116.699 116.699 119.026 -2.327 RESID 29 (E): HA 3.978 3.978 4.001 -0.023 RESID 29 (E): C 178.951 178.951 178.435 0.516 RESID 29 (E): CA 59.276 59.276 59.188 0.088 RESID 29 (E): CB 29.684 29.684 29.653 0.031 RESID 29 (E): H 7.518 7.518 7.727 -0.209 RESID 30 (M): N 118.090 118.090 118.917 -0.827 RESID 30 (M): HA 4.055 4.055 4.145 -0.090 RESID 30 (M): C 177.992 177.992 178.891 -0.899 RESID 30 (M): CA 60.040 60.040 59.319 0.721 RESID 30 (M): CB 34.522 34.522 32.441 2.081 RESID 30 (M): H 7.766 7.766 7.963 -0.197 RESID 31 (I): N 118.458 118.458 119.743 -1.285 RESID 31 (I): HA 3.252 3.252 3.375 -0.123 RESID 31 (I): C 178.007 178.007 178.110 -0.103 RESID 31 (I): CA 64.891 64.891 65.331 -0.440 RESID 31 (I): CB 38.182 38.182 37.347 0.835 RESID 31 (I): H 8.337 8.337 7.761 0.576 RESID 32 (V): N 117.878 117.878 120.866 -2.988 RESID 32 (V): HA 4.003 4.003 4.147 -0.144 RESID 32 (V): C 180.884 180.884 178.901 1.983 RESID 32 (V): CA 65.376 65.376 66.635 -1.260 RESID 32 (V): CB 31.997 31.997 31.778 0.219 RESID 32 (V): H 7.888 7.888 7.626 0.262 RESID 33 (L): N 123.609 123.609 116.167 7.442 RESID 33 (L): HA 4.073 4.073 4.167 -0.094 RESID 33 (L): C 177.498 177.498 177.488 0.010 RESID 33 (L): CA 57.662 57.662 56.115 1.546 RESID 33 (L): CB 42.290 42.290 40.494 1.796 RESID 33 (L): H 8.281 8.281 7.908 0.373 RESID 34 (H): N 113.272 113.272 115.362 -2.090 RESID 34 (H): HA 4.715 4.715 4.951 -0.236 RESID 34 (H): C 175.464 175.464 175.872 -0.408 RESID 34 (H): CA 56.396 56.396 55.126 1.270 RESID 34 (H): CB 29.768 29.768 29.468 0.300 RESID 34 (H): H 7.319 7.319 7.573 -0.254 RESID 35 (G): N 104.307 104.307 107.043 -2.736 RESID 35 (G): C 174.985 174.985 175.316 -0.331 RESID 35 (G): CA 47.314 47.314 45.355 1.959 RESID 35 (G): H 7.392 7.392 8.088 -0.696 RESID 36 (G): N 108.630 108.630 109.511 -0.881 RESID 36 (G): C 171.701 171.701 172.905 -1.204 RESID 36 (G): CA 44.392 44.392 44.273 0.119 RESID 36 (G): H 8.763 8.763 8.247 0.516 RESID 37 (K): N 115.119 115.119 121.241 -6.122 RESID 37 (K): HA 4.614 4.614 4.804 -0.190 RESID 37 (K): C 174.302 174.302 175.102 -0.800 RESID 37 (K): CA 54.319 54.319 54.374 -0.055 RESID 37 (K): CB 37.250 37.250 36.090 1.160 RESID 37 (K): H 7.406 7.406 8.062 -0.656 RESID 38 (F): N 117.196 117.196 119.953 -2.757 RESID 38 (F): HA 5.888 5.888 5.312 0.576 RESID 38 (F): C 173.604 173.604 173.596 0.008 RESID 38 (F): CA 54.852 54.852 55.589 -0.737 RESID 38 (F): CB 43.379 43.379 42.059 1.320 RESID 38 (F): H 7.844 7.844 8.001 -0.157 RESID 39 (L): N 119.576 119.576 122.245 -2.669 RESID 39 (L): HA 4.604 4.604 4.821 -0.217 RESID 39 (L): CA 52.661 52.661 53.624 -0.963 RESID 39 (L): CB 45.901 45.901 44.164 1.737 RESID 39 (L): H 8.223 8.223 8.317 -0.094 RESID 40 (H): HA 4.639 4.639 4.459 0.180 RESID 40 (H): C 174.694 174.694 174.701 -0.007 RESID 40 (H): CA 58.670 58.670 57.658 1.012 RESID 40 (H): CB 31.890 31.890 30.699 1.191 RESID 41 (Y): N 115.005 115.005 117.827 -2.822 RESID 41 (Y): HA 4.660 4.660 4.478 0.182 RESID 41 (Y): C 173.023 173.023 173.667 -0.644 RESID 41 (Y): CA 55.898 55.898 57.238 -1.340 RESID 41 (Y): CB 40.313 40.313 40.791 -0.478 RESID 41 (Y): H 7.363 7.363 7.791 -0.428 RESID 42 (L): N 121.687 121.687 123.362 -1.675 RESID 42 (L): HA 3.888 3.888 4.420 -0.532 RESID 42 (L): CA 54.041 54.041 53.817 0.224 RESID 42 (L): CB 41.096 41.096 42.814 -1.718 RESID 42 (L): H 8.252 8.252 7.411 0.841 RESID 46 (K): HA 4.234 4.234 4.618 -0.384 RESID 46 (K): CA 56.885 56.885 56.357 0.528 RESID 46 (K): CB 32.542 32.542 30.009 2.533 RESID 47 (T): HA 4.168 4.168 4.202 -0.034 RESID 47 (T): C 174.186 174.186 174.484 -0.298 RESID 47 (T): CA 62.706 62.706 63.442 -0.736 RESID 47 (T): CB 69.762 69.762 69.436 0.326 RESID 48 (V): N 123.218 123.218 119.937 3.281 RESID 48 (V): HA 3.843 3.843 4.170 -0.327 RESID 48 (V): C 174.985 174.985 175.201 -0.216 RESID 48 (V): CA 62.146 62.146 61.878 0.268 RESID 48 (V): CB 33.167 33.167 33.528 -0.361 RESID 48 (V): H 7.771 7.771 7.722 0.049 RESID 49 (T): N 116.982 116.982 118.863 -1.881 RESID 49 (T): HA 4.319 4.319 4.516 -0.197 RESID 49 (T): C 176.118 176.118 173.945 2.173 RESID 49 (T): CA 62.831 62.831 61.833 0.998 RESID 49 (T): CB 69.114 69.114 70.048 -0.934 RESID 49 (T): H 9.798 9.798 8.267 1.531 RESID 50 (H): N 121.799 121.799 119.374 2.425 RESID 50 (H): HA 4.916 4.916 5.317 -0.402 RESID 50 (H): C 172.849 172.849 173.694 -0.845 RESID 50 (H): CA 56.654 56.654 54.559 2.095 RESID 50 (H): CB 34.649 34.649 32.794 1.855 RESID 50 (H): H 7.596 7.596 8.080 -0.484 RESID 51 (I): N 123.013 123.013 122.999 0.014 RESID 51 (I): HA 4.980 4.980 4.692 0.288 RESID 51 (I): C 174.505 174.505 174.463 0.042 RESID 51 (I): CA 58.967 58.967 60.008 -1.042 RESID 51 (I): CB 39.153 39.153 41.468 -2.315 RESID 51 (I): H 8.996 8.996 8.269 0.727 RESID 52 (V): N 127.413 127.413 124.903 2.510 RESID 52 (V): HA 5.302 5.302 4.858 0.444 RESID 52 (V): C 174.084 174.084 174.539 -0.455 RESID 52 (V): CA 59.207 59.207 60.339 -1.132 RESID 52 (V): CB 33.259 33.259 32.918 0.341 RESID 52 (V): H 8.821 8.821 8.341 0.480 RESID 53 (A): N 127.601 127.601 128.919 -1.318 RESID 53 (A): HA 4.622 4.622 4.905 -0.283 RESID 53 (A): C 174.680 174.680 176.303 -1.623 RESID 53 (A): CA 50.910 50.910 51.218 -0.308 RESID 53 (A): CB 23.160 23.160 22.912 0.248 RESID 53 (A): H 8.967 8.967 8.694 0.273 RESID 54 (S): N 113.005 113.005 117.213 -4.208 RESID 54 (S): HA 4.657 4.657 4.375 0.282 RESID 54 (S): C 174.229 174.229 174.445 -0.216 RESID 54 (S): CA 59.671 59.671 60.146 -0.475 RESID 54 (S): CB 64.852 64.852 63.596 1.256 RESID 54 (S): H 9.303 9.303 8.816 0.487 RESID 55 (N): N 117.475 117.475 117.487 -0.012 RESID 55 (N): HA 4.601 4.601 4.856 -0.255 RESID 55 (N): C 173.052 173.052 173.419 -0.367 RESID 55 (N): CA 53.125 53.125 52.792 0.333 RESID 55 (N): CB 40.610 40.610 40.367 0.243 RESID 55 (N): H 7.917 7.917 8.192 -0.275 RESID 56 (L): N 122.146 122.146 126.034 -3.888 RESID 56 (L): HA 4.800 4.800 4.889 -0.089 RESID 56 (L): CA 51.905 51.905 51.414 0.491 RESID 56 (L): CB 44.592 44.592 43.358 1.234 RESID 56 (L): H 8.792 8.792 8.555 0.237 RESID 57 (P): HA 4.565 4.565 4.686 -0.121 RESID 57 (P): CA 62.190 62.190 62.525 -0.335 RESID 57 (P): CB 32.499 32.499 33.104 -0.605 RESID 58 (L): HA 3.920 3.920 3.964 -0.044 RESID 58 (L): C 178.806 178.806 178.882 -0.076 RESID 58 (L): CA 59.172 59.172 58.952 0.221 RESID 58 (L): CB 41.589 41.589 41.533 0.056 RESID 59 (K): N 115.039 115.039 116.988 -1.949 RESID 59 (K): HA 3.972 3.972 4.002 -0.030 RESID 59 (K): C 179.053 179.053 178.864 0.189 RESID 59 (K): CA 59.524 59.524 58.779 0.745 RESID 59 (K): CB 32.411 32.411 31.315 1.096 RESID 59 (K): H 8.763 8.763 8.534 0.229 RESID 60 (K): N 116.433 116.433 119.176 -2.743 RESID 60 (K): HA 3.960 3.960 3.938 0.022 RESID 60 (K): C 176.874 176.874 179.039 -2.165 RESID 60 (K): CA 55.721 55.721 57.118 -1.397 RESID 60 (K): CB 31.933 31.933 31.881 0.052 RESID 60 (K): H 7.158 7.158 7.575 -0.417 RESID 61 (R): N 120.369 120.369 119.831 0.538 RESID 61 (R): HA 3.824 3.824 4.152 -0.328 RESID 61 (R): C 179.213 179.213 178.264 0.949 RESID 61 (R): CA 59.814 59.814 59.411 0.403 RESID 61 (R): CB 29.870 29.870 30.041 -0.171 RESID 61 (R): H 7.902 7.902 7.679 0.223 RESID 62 (I): N 117.956 117.956 118.897 -0.941 RESID 62 (I): HA 3.808 3.808 3.760 0.048 RESID 62 (I): C 178.966 178.966 178.869 0.097 RESID 62 (I): CA 64.162 64.162 64.764 -0.603 RESID 62 (I): CB 38.019 38.019 37.760 0.259 RESID 62 (I): H 7.727 7.727 7.469 0.258 RESID 63 (E): N 121.877 121.877 119.827 2.050 RESID 63 (E): HA 3.950 3.950 4.118 -0.168 RESID 63 (E): C 178.792 178.792 178.083 0.709 RESID 63 (E): CA 59.302 59.302 58.413 0.889 RESID 63 (E): CB 29.822 29.822 29.482 0.340 RESID 63 (E): H 7.713 7.713 7.847 -0.134 RESID 64 (F): N 115.684 115.684 116.637 -0.953 RESID 64 (F): HA 5.078 5.078 5.071 0.007 RESID 64 (F): C 175.886 175.886 174.970 0.916 RESID 64 (F): CA 53.859 53.859 54.998 -1.139 RESID 64 (F): CB 37.431 37.431 37.735 -0.304 RESID 64 (F): H 8.077 8.077 7.844 0.233 RESID 65 (A): N 122.616 122.616 122.773 -0.157 RESID 65 (A): HA 4.164 4.164 4.123 0.041 RESID 65 (A): C 178.356 178.356 178.424 -0.068 RESID 65 (A): CA 55.421 55.421 54.611 0.810 RESID 65 (A): CB 19.243 19.243 19.257 -0.014 RESID 65 (A): H 7.290 7.290 7.219 0.071 RESID 66 (N): N 112.567 112.567 114.586 -2.019 RESID 66 (N): HA 4.605 4.605 4.440 0.165 RESID 66 (N): C 174.374 174.374 175.161 -0.787 RESID 66 (N): CA 53.354 53.354 54.883 -1.528 RESID 66 (N): CB 37.919 37.919 38.417 -0.498 RESID 66 (N): H 8.602 8.602 8.593 0.009 RESID 67 (Y): N 118.682 118.682 116.999 1.683 RESID 67 (Y): HA 4.528 4.528 4.435 0.093 RESID 67 (Y): C 175.072 175.072 176.221 -1.149 RESID 67 (Y): CA 56.641 56.641 57.814 -1.173 RESID 67 (Y): CB 40.822 40.822 39.898 0.923 RESID 67 (Y): H 7.873 7.873 7.205 0.668 RESID 68 (K): N 121.419 121.419 122.213 -0.794 RESID 68 (K): HA 3.800 3.800 4.617 -0.817 RESID 68 (K): C 174.491 174.491 175.963 -1.472 RESID 68 (K): CA 56.246 56.246 54.956 1.290 RESID 68 (K): CB 32.664 32.664 31.055 1.609 RESID 68 (K): H 7.771 7.771 8.600 -0.829 RESID 69 (V): N 126.113 126.113 121.902 4.211 RESID 69 (V): HA 5.182 5.182 5.085 0.097 RESID 69 (V): C 176.365 176.365 175.654 0.711 RESID 69 (V): CA 60.879 60.879 61.627 -0.748 RESID 69 (V): CB 32.355 32.355 32.424 -0.069 RESID 69 (V): H 8.384 8.384 8.237 0.147 RESID 70 (V): N 120.358 120.358 119.192 1.166 RESID 70 (V): HA 5.377 5.377 5.052 0.325 RESID 70 (V): C 174.040 174.040 174.999 -0.959 RESID 70 (V): CA 57.849 57.849 58.654 -0.805 RESID 70 (V): CB 36.753 36.753 35.632 1.121 RESID 70 (V): H 9.390 9.390 9.034 0.356 RESID 71 (S): N 114.634 114.634 116.615 -1.981 RESID 71 (S): HA 5.630 5.630 5.609 0.021 RESID 71 (S): CA 60.584 60.584 55.775 4.809 RESID 71 (S): CB 60.367 60.367 62.743 -2.376 RESID 71 (S): H 8.354 8.354 8.106 0.248 RESID 72 (P): HA 4.136 4.136 4.303 -0.167 RESID 72 (P): C 177.193 177.193 177.594 -0.401 RESID 72 (P): CA 65.062 65.062 65.359 -0.297 RESID 72 (P): CB 32.339 32.339 31.847 0.492 RESID 73 (D): N 115.868 115.868 117.479 -1.611 RESID 73 (D): HA 4.202 4.202 4.293 -0.091 RESID 73 (D): C 175.450 175.450 177.435 -1.985 RESID 73 (D): CA 56.426 56.426 58.310 -1.884 RESID 73 (D): CB 39.355 39.355 39.753 -0.398 RESID 73 (D): H 8.427 8.427 8.594 -0.167 RESID 74 (W): N 121.252 121.252 121.831 -0.579 RESID 74 (W): HA 2.618 2.618 3.367 -0.749 RESID 74 (W): C 178.472 178.472 177.185 1.287 RESID 74 (W): CA 61.015 61.015 61.511 -0.496 RESID 74 (W): CB 28.730 28.730 29.219 -0.489 RESID 74 (W): H 7.833 7.833 7.448 0.385 RESID 75 (I): N 116.185 116.185 118.921 -2.736 RESID 75 (I): HA 3.244 3.244 3.362 -0.118 RESID 75 (I): C 176.728 176.728 177.887 -1.159 RESID 75 (I): CA 62.895 62.895 64.493 -1.598 RESID 75 (I): CB 37.221 37.221 37.470 -0.249 RESID 75 (I): H 6.969 6.969 7.393 -0.424 RESID 76 (V): N 117.042 117.042 120.836 -3.794 RESID 76 (V): HA 3.196 3.196 3.473 -0.277 RESID 76 (V): C 178.675 178.675 178.208 0.467 RESID 76 (V): CA 66.945 66.945 66.644 0.301 RESID 76 (V): CB 32.645 32.645 31.555 1.090 RESID 76 (V): H 7.056 7.056 7.867 -0.811 RESID 77 (D): N 120.009 120.009 118.674 1.335 RESID 77 (D): HA 4.304 4.304 4.406 -0.102 RESID 77 (D): C 178.515 178.515 178.424 0.091 RESID 77 (D): CA 56.998 56.998 56.929 0.069 RESID 77 (D): CB 38.850 38.850 40.753 -1.903 RESID 77 (D): H 9.171 9.171 7.916 1.255 RESID 78 (S): N 117.973 117.973 116.409 1.564 RESID 78 (S): HA 4.391 4.391 4.186 0.205 RESID 78 (S): C 175.290 175.290 176.115 -0.825 RESID 78 (S): CA 62.948 62.948 62.180 0.768 RESID 78 (S): CB 63.080 63.080 62.993 0.087 RESID 78 (S): H 7.056 7.056 7.900 -0.844 RESID 79 (V): N 119.889 119.889 121.074 -1.185 RESID 79 (V): HA 2.908 2.908 3.576 -0.668 RESID 79 (V): C 179.169 179.169 177.334 1.835 RESID 79 (V): CA 66.864 66.864 65.824 1.040 RESID 79 (V): CB 30.830 30.830 31.486 -0.656 RESID 79 (V): H 7.596 7.596 7.507 0.089 RESID 80 (K): N 121.062 121.062 119.429 1.633 RESID 80 (K): HA 3.890 3.890 4.060 -0.170 RESID 80 (K): C 178.806 178.806 177.960 0.846 RESID 80 (K): CA 59.779 59.779 58.782 0.997 RESID 80 (K): CB 32.331 32.331 32.622 -0.291 RESID 80 (K): H 7.946 7.946 7.721 0.225 RESID 81 (E): N 115.870 115.870 115.916 -0.046 RESID 81 (E): HA 4.128 4.128 4.409 -0.281 RESID 81 (E): C 174.912 174.912 175.924 -1.012 RESID 81 (E): CA 56.470 56.470 55.511 0.959 RESID 81 (E): CB 29.613 29.613 30.039 -0.426 RESID 81 (E): H 8.063 8.063 7.864 0.199 RESID 82 (A): N 122.380 122.380 120.865 1.515 RESID 82 (A): HA 3.708 3.708 3.930 -0.222 RESID 82 (A): C 175.711 175.711 175.808 -0.097 RESID 82 (A): CA 52.461 52.461 53.297 -0.837 RESID 82 (A): CB 16.581 16.581 17.217 -0.636 RESID 82 (A): H 7.931 7.931 7.823 0.108 RESID 83 (R): N 115.619 115.619 114.918 0.701 RESID 83 (R): HA 4.190 4.190 4.651 -0.461 RESID 83 (R): C 172.050 172.050 173.477 -1.427 RESID 83 (R): CA 55.162 55.162 53.809 1.353 RESID 83 (R): CB 32.355 32.355 32.560 -0.205 RESID 83 (R): H 8.165 8.165 7.813 0.352 RESID 84 (L): N 120.648 120.648 122.777 -2.129 RESID 84 (L): HA 3.716 3.716 4.327 -0.611 RESID 84 (L): C 176.917 176.917 175.483 1.434 RESID 84 (L): CA 54.985 54.985 54.658 0.327 RESID 84 (L): CB 41.311 41.311 42.148 -0.837 RESID 84 (L): H 8.325 8.325 8.353 -0.028 RESID 85 (L): N 132.955 132.955 128.682 4.273 RESID 85 (L): HA 4.597 4.597 4.989 -0.392 RESID 85 (L): CA 53.648 53.648 51.209 2.439 RESID 85 (L): CB 40.363 40.363 44.258 -3.895 RESID 85 (L): H 7.946 7.946 8.286 -0.340 RESID 86 (P): HA 4.585 4.585 4.109 0.476 RESID 86 (P): C 178.835 178.835 177.534 1.301 RESID 86 (P): CA 63.775 63.775 62.850 0.925 RESID 86 (P): CB 31.549 31.549 30.808 0.741 RESID 87 (W): N 128.323 128.323 126.502 1.821 RESID 87 (W): HA 3.635 3.635 3.696 -0.061 RESID 87 (W): C 177.963 177.963 177.437 0.526 RESID 87 (W): CA 59.553 59.553 58.995 0.558 RESID 87 (W): CB 26.961 26.961 27.355 -0.394 RESID 87 (W): H 8.369 8.369 7.942 0.427 RESID 88 (Q): N 120.928 120.928 118.880 2.048 RESID 88 (Q): HA 2.905 2.905 3.974 -1.069 RESID 88 (Q): C 178.196 178.196 176.730 1.466 RESID 88 (Q): CA 59.922 59.922 58.002 1.920 RESID 88 (Q): CB 26.460 26.460 27.852 -1.392 RESID 88 (Q): H 8.354 8.354 8.053 0.301 RESID 89 (N): N 116.452 116.452 117.573 -1.121 RESID 89 (N): HA 4.299 4.299 4.499 -0.200 RESID 89 (N): C 174.752 174.752 176.048 -1.296 RESID 89 (N): CA 54.131 54.131 54.698 -0.567 RESID 89 (N): CB 37.361 37.361 38.611 -1.250 RESID 89 (N): H 7.304 7.304 7.720 -0.416 RESID 90 (Y): N 118.336 118.336 116.271 2.065 RESID 90 (Y): HA 4.614 4.614 4.588 0.026 RESID 90 (Y): C 174.534 174.534 175.343 -0.809 RESID 90 (Y): CA 57.534 57.534 57.320 0.214 RESID 90 (Y): CB 40.153 40.153 38.903 1.250 RESID 90 (Y): H 8.048 8.048 7.625 0.423 RESID 91 (S): N 114.053 114.053 115.671 -1.618 RESID 91 (S): HA 5.015 5.015 4.675 0.340 RESID 91 (S): C 176.205 176.205 175.096 1.109 RESID 91 (S): CA 58.037 58.037 58.962 -0.925 RESID 91 (S): CB 64.342 64.342 63.439 0.903 RESID 91 (S): H 7.012 7.012 7.557 -0.545 RESID 92 (L): N 126.106 126.106 128.120 -2.014 RESID 92 (L): HA 4.605 4.605 4.641 -0.036 RESID 92 (L): C 177.687 177.687 177.360 0.327 RESID 92 (L): CA 55.405 55.405 53.818 1.587 RESID 92 (L): CB 42.887 42.887 42.007 0.880 RESID 92 (L): H 8.777 8.777 8.490 0.287 RESID 93 (T): N 112.458 112.458 112.496 -0.038 RESID 93 (T): HA 4.489 4.489 4.203 0.286 RESID 93 (T): C 173.851 173.851 175.295 -1.444 RESID 93 (T): CA 61.318 61.318 64.115 -2.796 RESID 93 (T): CB 69.853 69.853 69.272 0.580 RESID 93 (T): H 8.252 8.252 7.539 0.713 N HA C CA CB H RESID 7 (K): ----- -0.105 0.165 -0.824 0.846 ----- RESID 8 (I): -1.605 -0.056 0.968 1.731 1.276 0.021 RESID 9 (F): 1.151 0.125 -1.909 0.401 -0.798 0.774 RESID 10 (K): -2.538 -0.115 -0.360 -0.064 0.174 -0.234 RESID 11 (N): 1.222 -0.088 0.452 0.889 -1.426 0.108 RESID 12 (C): -0.073 0.433 1.421 0.047 -0.010 0.423 RESID 13 (V): 5.231 -0.472 -0.048 0.510 -0.016 1.179 RESID 14 (I): 1.529 0.333 -0.902 0.264 0.947 0.239 RESID 15 (Y): -3.179 -0.541 -0.920 0.668 0.224 -0.988 RESID 16 (I): 3.123 0.452 0.370 -0.195 -2.237 0.549 RESID 17 (N): 1.342 -0.005 -1.114 1.545 1.912 0.735 RESID 18 (G): -0.217 ----- -0.421 -0.072 ----- 0.334 RESID 19 (Y): -2.963 -0.285 1.541 2.197 -0.929 0.477 RESID 20 (T): 3.655 -0.229 -1.316 -0.536 1.872 -1.182 RESID 21 (K): -2.885 -0.711 ----- 1.567 2.341 -0.707 RESID 22 (P): ----- 0.151 -1.737 0.571 2.103 ----- RESID 23 (G): -0.476 ----- -3.298 0.003 ----- -0.091 RESID 24 (R): -4.049 -0.363 -1.708 1.284 0.714 -0.896 RESID 25 (L): 0.992 -0.725 0.933 1.230 -0.136 0.194 RESID 26 (Q): -1.175 -0.091 0.985 1.259 -0.196 -0.071 RESID 27 (L): -0.069 0.167 -0.231 0.085 0.411 0.290 RESID 28 (H): 1.091 -0.054 -0.587 -1.318 0.239 0.844 RESID 29 (E): -2.327 -0.023 0.516 0.088 0.031 -0.209 RESID 30 (M): -0.827 -0.090 -0.899 0.721 2.081 -0.197 RESID 31 (I): -1.285 -0.123 -0.103 -0.440 0.835 0.576 RESID 32 (V): -2.988 -0.144 1.983 -1.260 0.219 0.262 RESID 33 (L): 7.442 -0.094 0.010 1.546 1.796 0.373 RESID 34 (H): -2.090 -0.236 -0.408 1.270 0.300 -0.254 RESID 35 (G): -2.736 ----- -0.331 1.959 ----- -0.696 RESID 36 (G): -0.881 ----- -1.204 0.119 ----- 0.516 RESID 37 (K): -6.122 -0.190 -0.800 -0.055 1.160 -0.656 RESID 38 (F): -2.757 0.576 0.008 -0.737 1.320 -0.157 RESID 39 (L): -2.669 -0.217 ----- -0.963 1.737 -0.094 RESID 40 (H): ----- 0.180 -0.007 1.012 1.191 ----- RESID 41 (Y): -2.822 0.182 -0.644 -1.340 -0.478 -0.428 RESID 42 (L): -1.675 -0.532 ----- 0.224 -1.718 0.841 RESID 46 (K): ----- -0.384 ----- 0.528 2.533 ----- RESID 47 (T): ----- -0.034 -0.298 -0.736 0.326 ----- RESID 48 (V): 3.281 -0.327 -0.216 0.268 -0.361 0.049 RESID 49 (T): -1.881 -0.197 2.173 0.998 -0.934 1.531 RESID 50 (H): 2.425 -0.402 -0.845 2.095 1.855 -0.484 RESID 51 (I): 0.014 0.288 0.042 -1.042 -2.315 0.727 RESID 52 (V): 2.510 0.444 -0.455 -1.132 0.341 0.480 RESID 53 (A): -1.318 -0.283 -1.623 -0.308 0.248 0.273 RESID 54 (S): -4.208 0.282 -0.216 -0.475 1.256 0.487 RESID 55 (N): -0.012 -0.255 -0.367 0.333 0.243 -0.275 RESID 56 (L): -3.888 -0.089 ----- 0.491 1.234 0.237 RESID 57 (P): ----- -0.121 ----- -0.335 -0.605 ----- RESID 58 (L): ----- -0.044 -0.076 0.221 0.056 ----- RESID 59 (K): -1.949 -0.030 0.189 0.745 1.096 0.229 RESID 60 (K): -2.743 0.022 -2.165 -1.397 0.052 -0.417 RESID 61 (R): 0.538 -0.328 0.949 0.403 -0.171 0.223 RESID 62 (I): -0.941 0.048 0.097 -0.603 0.259 0.258 RESID 63 (E): 2.050 -0.168 0.709 0.889 0.340 -0.134 RESID 64 (F): -0.953 0.007 0.916 -1.139 -0.304 0.233 RESID 65 (A): -0.157 0.041 -0.068 0.810 -0.014 0.071 RESID 66 (N): -2.019 0.165 -0.787 -1.528 -0.498 0.009 RESID 67 (Y): 1.683 0.093 -1.149 -1.173 0.923 0.668 RESID 68 (K): -0.794 -0.817 -1.472 1.290 1.609 -0.829 RESID 69 (V): 4.211 0.097 0.711 -0.748 -0.069 0.147 RESID 70 (V): 1.166 0.325 -0.959 -0.805 1.121 0.356 RESID 71 (S): -1.981 0.021 ----- 4.809 -2.376 0.248 RESID 72 (P): ----- -0.167 -0.401 -0.297 0.492 ----- RESID 73 (D): -1.611 -0.091 -1.985 -1.884 -0.398 -0.167 RESID 74 (W): -0.579 -0.749 1.287 -0.496 -0.489 0.385 RESID 75 (I): -2.736 -0.118 -1.159 -1.598 -0.249 -0.424 RESID 76 (V): -3.794 -0.277 0.467 0.301 1.090 -0.811 RESID 77 (D): 1.335 -0.102 0.091 0.069 -1.903 1.255 RESID 78 (S): 1.564 0.205 -0.825 0.768 0.087 -0.844 RESID 79 (V): -1.185 -0.668 1.835 1.040 -0.656 0.089 RESID 80 (K): 1.633 -0.170 0.846 0.997 -0.291 0.225 RESID 81 (E): -0.046 -0.281 -1.012 0.959 -0.426 0.199 RESID 82 (A): 1.515 -0.222 -0.097 -0.837 -0.636 0.108 RESID 83 (R): 0.701 -0.461 -1.427 1.353 -0.205 0.352 RESID 84 (L): -2.129 -0.611 1.434 0.327 -0.837 -0.028 RESID 85 (L): 4.273 -0.392 ----- 2.439 -3.895 -0.340 RESID 86 (P): ----- 0.476 1.301 0.925 0.741 ----- RESID 87 (W): 1.821 -0.061 0.526 0.558 -0.394 0.427 RESID 88 (Q): 2.048 -1.069 1.466 1.920 -1.392 0.301 RESID 89 (N): -1.121 -0.200 -1.296 -0.567 -1.250 -0.416 RESID 90 (Y): 2.065 0.026 -0.809 0.214 1.250 0.423 RESID 91 (S): -1.618 0.340 1.109 -0.925 0.903 -0.545 RESID 92 (L): -2.014 -0.036 0.327 1.587 0.880 0.287 RESID 93 (T): -0.038 0.286 -1.444 -2.796 0.580 0.713 DATA CS_STAT_INFO N RMS: 2.447 ppm Count: 75 Average Difference: 0.353 +/- 2.438 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 89 Average Difference: 0.089 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 76 Average Difference: 0.188 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 85 Average Difference: -0.239 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 81 Average Difference: -0.214 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 75 Average Difference: -0.095 +/- 0.530 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.578 -0.796 RESID 4 (Q): CA 56.878 56.878 55.798 1.080 RESID 4 (Q): CB 29.441 29.441 29.260 0.181 RESID 7 (K): HA 4.554 4.554 4.611 -0.057 RESID 7 (K): C 178.298 178.298 177.202 1.096 RESID 7 (K): CA 54.750 54.750 56.218 -1.468 RESID 7 (K): CB 32.593 32.593 30.744 1.849 RESID 8 (I): N 119.676 119.676 121.746 -2.070 RESID 8 (I): HA 3.584 3.584 3.472 0.112 RESID 8 (I): C 177.164 177.164 176.357 0.807 RESID 8 (I): CA 65.912 65.912 64.087 1.825 RESID 8 (I): CB 38.974 38.974 37.536 1.438 RESID 8 (I): H 7.633 7.633 7.798 -0.165 RESID 9 (F): N 113.639 113.639 112.211 1.428 RESID 9 (F): HA 4.912 4.912 4.653 0.259 RESID 9 (F): C 174.520 174.520 176.483 -1.963 RESID 9 (F): CA 57.039 57.039 56.363 0.676 RESID 9 (F): CB 37.714 37.714 38.333 -0.619 RESID 9 (F): H 8.403 8.403 7.556 0.847 RESID 10 (K): N 120.104 120.104 122.676 -2.572 RESID 10 (K): HA 4.143 4.143 4.254 -0.111 RESID 10 (K): C 177.600 177.600 177.677 -0.077 RESID 10 (K): CA 58.508 58.508 59.079 -0.571 RESID 10 (K): CB 32.440 32.440 32.191 0.249 RESID 10 (K): H 7.328 7.328 7.689 -0.361 RESID 11 (N): N 116.960 116.960 113.854 3.106 RESID 11 (N): HA 4.545 4.545 4.722 -0.177 RESID 11 (N): C 175.566 175.566 175.533 0.033 RESID 11 (N): CA 55.479 55.479 54.014 1.464 RESID 11 (N): CB 37.528 37.528 38.537 -1.009 RESID 11 (N): H 8.984 8.984 8.665 0.319 RESID 12 (C): N 118.344 118.344 118.951 -0.607 RESID 12 (C): HA 5.126 5.126 4.768 0.358 RESID 12 (C): C 175.014 175.014 173.860 1.154 RESID 12 (C): CA 59.549 59.549 58.612 0.937 RESID 12 (C): CB 29.319 29.319 28.634 0.685 RESID 12 (C): H 8.460 8.460 7.593 0.867 RESID 13 (V): N 128.765 128.765 124.550 4.215 RESID 13 (V): HA 4.389 4.389 4.655 -0.266 RESID 13 (V): C 174.912 174.912 174.523 0.389 RESID 13 (V): CA 62.294 62.294 61.817 0.477 RESID 13 (V): CB 33.468 33.468 33.118 0.349 RESID 13 (V): H 9.878 9.878 8.944 0.934 RESID 14 (I): N 128.270 128.270 127.044 1.226 RESID 14 (I): HA 5.200 5.200 4.992 0.208 RESID 14 (I): C 174.098 174.098 174.571 -0.473 RESID 14 (I): CA 60.304 60.304 59.627 0.677 RESID 14 (I): CB 41.544 41.544 40.924 0.620 RESID 14 (I): H 8.841 8.841 8.614 0.227 RESID 15 (Y): N 125.475 125.475 127.532 -2.057 RESID 15 (Y): HA 5.109 5.109 5.008 0.101 RESID 15 (Y): C 173.023 173.023 173.677 -0.654 RESID 15 (Y): CA 55.886 55.886 55.645 0.241 RESID 15 (Y): CB 42.813 42.813 42.341 0.472 RESID 15 (Y): H 8.023 8.023 9.046 -1.023 RESID 16 (I): N 128.262 128.262 125.460 2.802 RESID 16 (I): HA 4.367 4.367 3.922 0.445 RESID 16 (I): C 173.895 173.895 173.618 0.277 RESID 16 (I): CA 59.688 59.688 60.022 -0.334 RESID 16 (I): CB 36.912 36.912 38.361 -1.449 RESID 16 (I): H 8.708 8.708 8.214 0.494 RESID 17 (N): N 126.842 126.842 125.801 1.041 RESID 17 (N): HA 4.661 4.661 4.585 0.076 RESID 17 (N): C 174.171 174.171 174.734 -0.563 RESID 17 (N): CA 52.887 52.887 52.020 0.867 RESID 17 (N): CB 42.944 42.944 40.552 2.392 RESID 17 (N): H 8.974 8.974 8.315 0.659 RESID 18 (G): N 113.508 113.508 112.394 1.114 RESID 18 (G): C 172.529 172.529 173.325 -0.796 RESID 18 (G): CA 45.185 45.185 44.439 0.746 RESID 18 (G): H 8.727 8.727 8.083 0.644 RESID 19 (Y): N 121.021 121.021 121.372 -0.351 RESID 19 (Y): HA 4.450 4.450 4.539 -0.089 RESID 19 (Y): C 176.147 176.147 175.734 0.413 RESID 19 (Y): CA 58.982 58.982 57.886 1.095 RESID 19 (Y): CB 38.701 38.701 38.626 0.075 RESID 19 (Y): H 8.651 8.651 8.273 0.378 RESID 20 (T): N 117.677 117.677 115.813 1.864 RESID 20 (T): HA 4.279 4.279 4.788 -0.509 RESID 20 (T): C 171.803 171.803 174.060 -2.257 RESID 20 (T): CA 59.986 59.986 59.991 -0.005 RESID 20 (T): CB 73.362 73.362 71.376 1.986 RESID 20 (T): H 7.242 7.242 8.229 -0.987 RESID 21 (K): N 120.592 120.592 122.802 -2.210 RESID 21 (K): HA 4.047 4.047 4.829 -0.782 RESID 21 (K): CA 54.030 54.030 53.448 0.582 RESID 21 (K): CB 34.826 34.826 32.460 2.366 RESID 21 (K): H 7.718 7.718 8.382 -0.664 RESID 22 (P): HA 4.590 4.590 4.501 0.089 RESID 22 (P): C 175.043 175.043 176.723 -1.680 RESID 22 (P): CA 62.948 62.948 62.249 0.699 RESID 22 (P): CB 34.540 34.540 32.837 1.703 RESID 23 (G): N 105.352 105.352 106.662 -1.310 RESID 23 (G): C 172.762 172.762 175.766 -3.004 RESID 23 (G): CA 44.880 44.880 44.172 0.708 RESID 23 (G): H 8.356 8.356 8.572 -0.216 RESID 24 (R): N 119.274 119.274 121.039 -1.765 RESID 24 (R): HA 3.275 3.275 3.662 -0.387 RESID 24 (R): C 176.263 176.263 178.280 -2.017 RESID 24 (R): CA 59.920 59.920 58.996 0.923 RESID 24 (R): CB 30.331 30.331 29.568 0.763 RESID 24 (R): H 7.813 7.813 8.671 -0.858 RESID 25 (L): N 116.403 116.403 115.630 0.773 RESID 25 (L): HA 3.690 3.690 4.271 -0.581 RESID 25 (L): C 179.562 179.562 178.813 0.749 RESID 25 (L): CA 58.391 58.391 57.445 0.946 RESID 25 (L): CB 40.844 40.844 40.786 0.058 RESID 25 (L): H 8.156 8.156 8.028 0.128 RESID 26 (Q): N 118.294 118.294 118.898 -0.604 RESID 26 (Q): HA 3.966 3.966 4.090 -0.124 RESID 26 (Q): C 179.358 179.358 178.450 0.908 RESID 26 (Q): CA 59.322 59.322 58.041 1.281 RESID 26 (Q): CB 28.057 28.057 28.459 -0.402 RESID 26 (Q): H 7.423 7.423 7.474 -0.051 RESID 27 (L): N 119.419 119.419 120.144 -0.725 RESID 27 (L): HA 3.928 3.928 3.706 0.222 RESID 27 (L): C 178.777 178.777 178.954 -0.177 RESID 27 (L): CA 58.024 58.024 58.504 -0.480 RESID 27 (L): CB 41.890 41.890 41.599 0.291 RESID 27 (L): H 8.127 8.127 7.968 0.159 RESID 28 (H): N 118.332 118.332 117.187 1.145 RESID 28 (H): HA 3.742 3.742 3.895 -0.153 RESID 28 (H): C 177.121 177.121 177.682 -0.561 RESID 28 (H): CA 57.798 57.798 59.860 -2.062 RESID 28 (H): CB 29.441 29.441 29.498 -0.057 RESID 28 (H): H 8.727 8.727 7.964 0.763 RESID 29 (E): N 116.699 116.699 119.337 -2.638 RESID 29 (E): HA 3.978 3.978 3.900 0.078 RESID 29 (E): C 178.951 178.951 179.062 -0.111 RESID 29 (E): CA 59.276 59.276 59.035 0.241 RESID 29 (E): CB 29.684 29.684 29.528 0.156 RESID 29 (E): H 7.518 7.518 7.666 -0.148 RESID 30 (M): N 118.090 118.090 118.525 -0.435 RESID 30 (M): HA 4.055 4.055 4.201 -0.146 RESID 30 (M): C 177.992 177.992 179.027 -1.035 RESID 30 (M): CA 60.040 60.040 57.680 2.360 RESID 30 (M): CB 34.522 34.522 31.833 2.689 RESID 30 (M): H 7.766 7.766 7.979 -0.213 RESID 31 (I): N 118.458 118.458 120.275 -1.817 RESID 31 (I): HA 3.252 3.252 3.607 -0.355 RESID 31 (I): C 178.007 178.007 178.482 -0.475 RESID 31 (I): CA 64.891 64.891 65.587 -0.696 RESID 31 (I): CB 38.182 38.182 37.427 0.755 RESID 31 (I): H 8.337 8.337 8.169 0.168 RESID 32 (V): N 117.878 117.878 120.434 -2.556 RESID 32 (V): HA 4.003 4.003 4.136 -0.133 RESID 32 (V): C 180.884 180.884 179.054 1.830 RESID 32 (V): CA 65.376 65.376 65.621 -0.245 RESID 32 (V): CB 31.997 31.997 31.079 0.918 RESID 32 (V): H 7.888 7.888 7.896 -0.008 RESID 33 (L): N 123.609 123.609 116.597 7.012 RESID 33 (L): HA 4.073 4.073 4.039 0.034 RESID 33 (L): C 177.498 177.498 176.576 0.922 RESID 33 (L): CA 57.662 57.662 56.138 1.524 RESID 33 (L): CB 42.290 42.290 40.208 2.082 RESID 33 (L): H 8.281 8.281 7.750 0.531 RESID 34 (H): N 113.272 113.272 115.035 -1.763 RESID 34 (H): HA 4.715 4.715 4.910 -0.195 RESID 34 (H): C 175.464 175.464 175.831 -0.367 RESID 34 (H): CA 56.396 56.396 55.159 1.237 RESID 34 (H): CB 29.768 29.768 29.926 -0.158 RESID 34 (H): H 7.319 7.319 7.335 -0.016 RESID 35 (G): N 104.307 104.307 106.968 -2.661 RESID 35 (G): C 174.985 174.985 174.969 0.016 RESID 35 (G): CA 47.314 47.314 45.519 1.795 RESID 35 (G): H 7.392 7.392 8.073 -0.681 RESID 36 (G): N 108.630 108.630 108.361 0.269 RESID 36 (G): C 171.701 171.701 173.344 -1.643 RESID 36 (G): CA 44.392 44.392 44.091 0.301 RESID 36 (G): H 8.763 8.763 8.164 0.599 RESID 37 (K): N 115.119 115.119 120.876 -5.757 RESID 37 (K): HA 4.614 4.614 4.967 -0.353 RESID 37 (K): C 174.302 174.302 175.592 -1.290 RESID 37 (K): CA 54.319 54.319 55.081 -0.762 RESID 37 (K): CB 37.250 37.250 36.090 1.160 RESID 37 (K): H 7.406 7.406 8.155 -0.749 RESID 38 (F): N 117.196 117.196 117.228 -0.032 RESID 38 (F): HA 5.888 5.888 5.857 0.031 RESID 38 (F): C 173.604 173.604 173.807 -0.203 RESID 38 (F): CA 54.852 54.852 55.873 -1.022 RESID 38 (F): CB 43.379 43.379 42.128 1.251 RESID 38 (F): H 7.844 7.844 8.097 -0.253 RESID 39 (L): N 119.576 119.576 121.323 -1.747 RESID 39 (L): HA 4.604 4.604 4.826 -0.222 RESID 39 (L): CA 52.661 52.661 53.570 -0.909 RESID 39 (L): CB 45.901 45.901 45.345 0.556 RESID 39 (L): H 8.223 8.223 8.512 -0.289 RESID 40 (H): HA 4.639 4.639 4.439 0.200 RESID 40 (H): C 174.694 174.694 174.506 0.188 RESID 40 (H): CA 58.670 58.670 57.886 0.784 RESID 40 (H): CB 31.890 31.890 30.417 1.473 RESID 41 (Y): N 115.005 115.005 116.846 -1.841 RESID 41 (Y): HA 4.660 4.660 4.331 0.329 RESID 41 (Y): C 173.023 173.023 172.718 0.305 RESID 41 (Y): CA 55.898 55.898 57.556 -1.657 RESID 41 (Y): CB 40.313 40.313 39.757 0.556 RESID 41 (Y): H 7.363 7.363 7.106 0.257 RESID 42 (L): N 121.687 121.687 124.552 -2.865 RESID 42 (L): HA 3.888 3.888 4.436 -0.548 RESID 42 (L): CA 54.041 54.041 53.256 0.785 RESID 42 (L): CB 41.096 41.096 44.271 -3.175 RESID 42 (L): H 8.252 8.252 6.955 1.297 RESID 46 (K): HA 4.234 4.234 4.888 -0.654 RESID 46 (K): CA 56.885 56.885 56.538 0.347 RESID 46 (K): CB 32.542 32.542 31.953 0.589 RESID 47 (T): HA 4.168 4.168 4.209 -0.041 RESID 47 (T): C 174.186 174.186 174.458 -0.272 RESID 47 (T): CA 62.706 62.706 63.347 -0.641 RESID 47 (T): CB 69.762 69.762 69.247 0.515 RESID 48 (V): N 123.218 123.218 120.289 2.929 RESID 48 (V): HA 3.843 3.843 4.170 -0.327 RESID 48 (V): C 174.985 174.985 175.573 -0.588 RESID 48 (V): CA 62.146 62.146 60.866 1.280 RESID 48 (V): CB 33.167 33.167 34.090 -0.923 RESID 48 (V): H 7.771 7.771 7.505 0.266 RESID 49 (T): N 116.982 116.982 116.655 0.327 RESID 49 (T): HA 4.319 4.319 4.541 -0.222 RESID 49 (T): C 176.118 176.118 174.327 1.791 RESID 49 (T): CA 62.831 62.831 62.079 0.752 RESID 49 (T): CB 69.114 69.114 70.252 -1.138 RESID 49 (T): H 9.798 9.798 8.497 1.301 RESID 50 (H): N 121.799 121.799 120.264 1.535 RESID 50 (H): HA 4.916 4.916 5.256 -0.340 RESID 50 (H): C 172.849 172.849 173.161 -0.312 RESID 50 (H): CA 56.654 56.654 55.508 1.146 RESID 50 (H): CB 34.649 34.649 33.321 1.328 RESID 50 (H): H 7.596 7.596 8.280 -0.684 RESID 51 (I): N 123.013 123.013 122.634 0.379 RESID 51 (I): HA 4.980 4.980 4.732 0.248 RESID 51 (I): C 174.505 174.505 174.468 0.037 RESID 51 (I): CA 58.967 58.967 60.085 -1.118 RESID 51 (I): CB 39.153 39.153 41.638 -2.485 RESID 51 (I): H 8.996 8.996 8.180 0.816 RESID 52 (V): N 127.413 127.413 125.823 1.590 RESID 52 (V): HA 5.302 5.302 5.273 0.029 RESID 52 (V): C 174.084 174.084 174.443 -0.359 RESID 52 (V): CA 59.207 59.207 60.272 -1.065 RESID 52 (V): CB 33.259 33.259 33.796 -0.537 RESID 52 (V): H 8.821 8.821 8.489 0.332 RESID 53 (A): N 127.601 127.601 128.676 -1.075 RESID 53 (A): HA 4.622 4.622 4.986 -0.364 RESID 53 (A): C 174.680 174.680 176.761 -2.081 RESID 53 (A): CA 50.910 50.910 51.250 -0.340 RESID 53 (A): CB 23.160 23.160 22.438 0.722 RESID 53 (A): H 8.967 8.967 8.413 0.554 RESID 54 (S): N 113.005 113.005 117.337 -4.332 RESID 54 (S): HA 4.657 4.657 4.437 0.220 RESID 54 (S): C 174.229 174.229 174.733 -0.504 RESID 54 (S): CA 59.671 59.671 60.801 -1.130 RESID 54 (S): CB 64.852 64.852 63.842 1.010 RESID 54 (S): H 9.303 9.303 8.833 0.470 RESID 55 (N): N 117.475 117.475 118.756 -1.281 RESID 55 (N): HA 4.601 4.601 4.956 -0.355 RESID 55 (N): C 173.052 173.052 173.573 -0.521 RESID 55 (N): CA 53.125 53.125 52.866 0.259 RESID 55 (N): CB 40.610 40.610 40.263 0.347 RESID 55 (N): H 7.917 7.917 8.376 -0.459 RESID 56 (L): N 122.146 122.146 126.372 -4.226 RESID 56 (L): HA 4.800 4.800 4.824 -0.024 RESID 56 (L): CA 51.905 51.905 51.232 0.673 RESID 56 (L): CB 44.592 44.592 44.043 0.549 RESID 56 (L): H 8.792 8.792 8.457 0.335 RESID 57 (P): HA 4.565 4.565 4.562 0.003 RESID 57 (P): CA 62.190 62.190 62.834 -0.644 RESID 57 (P): CB 32.499 32.499 32.399 0.100 RESID 58 (L): HA 3.920 3.920 3.919 0.001 RESID 58 (L): C 178.806 178.806 178.655 0.151 RESID 58 (L): CA 59.172 59.172 58.767 0.405 RESID 58 (L): CB 41.589 41.589 41.521 0.068 RESID 59 (K): N 115.039 115.039 119.337 -4.298 RESID 59 (K): HA 3.972 3.972 4.047 -0.075 RESID 59 (K): C 179.053 179.053 178.709 0.344 RESID 59 (K): CA 59.524 59.524 59.001 0.523 RESID 59 (K): CB 32.411 32.411 31.290 1.121 RESID 59 (K): H 8.763 8.763 8.416 0.347 RESID 60 (K): N 116.433 116.433 118.509 -2.076 RESID 60 (K): HA 3.960 3.960 3.991 -0.031 RESID 60 (K): C 176.874 176.874 179.480 -2.606 RESID 60 (K): CA 55.721 55.721 58.680 -2.959 RESID 60 (K): CB 31.933 31.933 31.744 0.189 RESID 60 (K): H 7.158 7.158 8.251 -1.093 RESID 61 (R): N 120.369 120.369 119.051 1.318 RESID 61 (R): HA 3.824 3.824 4.144 -0.320 RESID 61 (R): C 179.213 179.213 178.084 1.129 RESID 61 (R): CA 59.814 59.814 59.075 0.739 RESID 61 (R): CB 29.870 29.870 30.212 -0.342 RESID 61 (R): H 7.902 7.902 7.746 0.156 RESID 62 (I): N 117.956 117.956 117.726 0.230 RESID 62 (I): HA 3.808 3.808 3.844 -0.036 RESID 62 (I): C 178.966 178.966 178.236 0.730 RESID 62 (I): CA 64.162 64.162 64.156 0.006 RESID 62 (I): CB 38.019 38.019 38.293 -0.274 RESID 62 (I): H 7.727 7.727 7.447 0.280 RESID 63 (E): N 121.877 121.877 120.717 1.160 RESID 63 (E): HA 3.950 3.950 4.110 -0.160 RESID 63 (E): C 178.792 178.792 178.500 0.292 RESID 63 (E): CA 59.302 59.302 59.179 0.123 RESID 63 (E): CB 29.822 29.822 29.608 0.214 RESID 63 (E): H 7.713 7.713 7.988 -0.275 RESID 64 (F): N 115.684 115.684 115.790 -0.106 RESID 64 (F): HA 5.078 5.078 5.098 -0.020 RESID 64 (F): C 175.886 175.886 175.885 0.001 RESID 64 (F): CA 53.859 53.859 54.998 -1.139 RESID 64 (F): CB 37.431 37.431 38.146 -0.715 RESID 64 (F): H 8.077 8.077 8.001 0.076 RESID 65 (A): N 122.616 122.616 123.760 -1.144 RESID 65 (A): HA 4.164 4.164 4.186 -0.022 RESID 65 (A): C 178.356 178.356 177.964 0.392 RESID 65 (A): CA 55.421 55.421 54.411 1.010 RESID 65 (A): CB 19.243 19.243 18.784 0.459 RESID 65 (A): H 7.290 7.290 7.346 -0.056 RESID 66 (N): N 112.567 112.567 114.565 -1.998 RESID 66 (N): HA 4.605 4.605 4.383 0.222 RESID 66 (N): C 174.374 174.374 175.368 -0.994 RESID 66 (N): CA 53.354 53.354 54.435 -1.081 RESID 66 (N): CB 37.919 37.919 38.495 -0.576 RESID 66 (N): H 8.602 8.602 8.461 0.141 RESID 67 (Y): N 118.682 118.682 117.549 1.133 RESID 67 (Y): HA 4.528 4.528 4.480 0.048 RESID 67 (Y): C 175.072 175.072 175.310 -0.238 RESID 67 (Y): CA 56.641 56.641 56.648 -0.007 RESID 67 (Y): CB 40.822 40.822 40.419 0.403 RESID 67 (Y): H 7.873 7.873 7.387 0.486 RESID 68 (K): N 121.419 121.419 122.354 -0.935 RESID 68 (K): HA 3.800 3.800 4.409 -0.609 RESID 68 (K): C 174.491 174.491 175.529 -1.038 RESID 68 (K): CA 56.246 56.246 55.027 1.219 RESID 68 (K): CB 32.664 32.664 30.753 1.911 RESID 68 (K): H 7.771 7.771 8.245 -0.474 RESID 69 (V): N 126.113 126.113 122.410 3.703 RESID 69 (V): HA 5.182 5.182 5.013 0.169 RESID 69 (V): C 176.365 176.365 175.856 0.509 RESID 69 (V): CA 60.879 60.879 61.149 -0.270 RESID 69 (V): CB 32.355 32.355 32.261 0.094 RESID 69 (V): H 8.384 8.384 8.029 0.355 RESID 70 (V): N 120.358 120.358 120.631 -0.273 RESID 70 (V): HA 5.377 5.377 5.136 0.241 RESID 70 (V): C 174.040 174.040 175.366 -1.326 RESID 70 (V): CA 57.849 57.849 59.413 -1.564 RESID 70 (V): CB 36.753 36.753 36.210 0.543 RESID 70 (V): H 9.390 9.390 8.909 0.481 RESID 71 (S): N 114.634 114.634 116.527 -1.893 RESID 71 (S): HA 5.630 5.630 5.410 0.220 RESID 71 (S): CA 60.584 60.584 56.594 3.990 RESID 71 (S): CB 60.367 60.367 62.525 -2.158 RESID 71 (S): H 8.354 8.354 8.373 -0.019 RESID 72 (P): HA 4.136 4.136 4.331 -0.195 RESID 72 (P): C 177.193 177.193 177.740 -0.547 RESID 72 (P): CA 65.062 65.062 65.437 -0.375 RESID 72 (P): CB 32.339 32.339 31.755 0.584 RESID 73 (D): N 115.868 115.868 118.747 -2.879 RESID 73 (D): HA 4.202 4.202 4.280 -0.078 RESID 73 (D): C 175.450 175.450 177.781 -2.331 RESID 73 (D): CA 56.426 56.426 58.366 -1.940 RESID 73 (D): CB 39.355 39.355 40.001 -0.646 RESID 73 (D): H 8.427 8.427 8.494 -0.067 RESID 74 (W): N 121.252 121.252 121.380 -0.128 RESID 74 (W): HA 2.618 2.618 3.541 -0.923 RESID 74 (W): C 178.472 178.472 177.503 0.969 RESID 74 (W): CA 61.015 61.015 61.688 -0.673 RESID 74 (W): CB 28.730 28.730 29.328 -0.599 RESID 74 (W): H 7.833 7.833 7.482 0.351 RESID 75 (I): N 116.185 116.185 119.341 -3.156 RESID 75 (I): HA 3.244 3.244 3.447 -0.203 RESID 75 (I): C 176.728 176.728 177.904 -1.176 RESID 75 (I): CA 62.895 62.895 64.795 -1.900 RESID 75 (I): CB 37.221 37.221 37.338 -0.117 RESID 75 (I): H 6.969 6.969 7.308 -0.339 RESID 76 (V): N 117.042 117.042 119.657 -2.615 RESID 76 (V): HA 3.196 3.196 3.481 -0.285 RESID 76 (V): C 178.675 178.675 178.363 0.312 RESID 76 (V): CA 66.945 66.945 66.915 0.030 RESID 76 (V): CB 32.645 32.645 30.700 1.945 RESID 76 (V): H 7.056 7.056 7.928 -0.872 RESID 77 (D): N 120.009 120.009 119.089 0.920 RESID 77 (D): HA 4.304 4.304 4.393 -0.089 RESID 77 (D): C 178.515 178.515 178.380 0.135 RESID 77 (D): CA 56.998 56.998 57.109 -0.111 RESID 77 (D): CB 38.850 38.850 40.571 -1.720 RESID 77 (D): H 9.171 9.171 8.047 1.124 RESID 78 (S): N 117.973 117.973 116.702 1.271 RESID 78 (S): HA 4.391 4.391 4.139 0.252 RESID 78 (S): C 175.290 175.290 176.437 -1.147 RESID 78 (S): CA 62.948 62.948 61.923 1.025 RESID 78 (S): CB 63.080 63.080 62.955 0.125 RESID 78 (S): H 7.056 7.056 7.613 -0.557 RESID 79 (V): N 119.889 119.889 121.498 -1.609 RESID 79 (V): HA 2.908 2.908 3.247 -0.339 RESID 79 (V): C 179.169 179.169 177.455 1.714 RESID 79 (V): CA 66.864 66.864 66.457 0.407 RESID 79 (V): CB 30.830 30.830 31.658 -0.828 RESID 79 (V): H 7.596 7.596 7.925 -0.329 RESID 80 (K): N 121.062 121.062 118.185 2.877 RESID 80 (K): HA 3.890 3.890 4.023 -0.133 RESID 80 (K): C 178.806 178.806 178.316 0.490 RESID 80 (K): CA 59.779 59.779 59.070 0.709 RESID 80 (K): CB 32.331 32.331 32.462 -0.131 RESID 80 (K): H 7.946 7.946 7.704 0.242 RESID 81 (E): N 115.870 115.870 115.907 -0.037 RESID 81 (E): HA 4.128 4.128 4.303 -0.175 RESID 81 (E): C 174.912 174.912 176.277 -1.365 RESID 81 (E): CA 56.470 56.470 56.242 0.228 RESID 81 (E): CB 29.613 29.613 30.281 -0.668 RESID 81 (E): H 8.063 8.063 7.989 0.074 RESID 82 (A): N 122.380 122.380 120.397 1.983 RESID 82 (A): HA 3.708 3.708 3.782 -0.074 RESID 82 (A): C 175.711 175.711 175.861 -0.150 RESID 82 (A): CA 52.461 52.461 53.087 -0.626 RESID 82 (A): CB 16.581 16.581 16.889 -0.308 RESID 82 (A): H 7.931 7.931 7.636 0.295 RESID 83 (R): N 115.619 115.619 114.526 1.093 RESID 83 (R): HA 4.190 4.190 4.439 -0.249 RESID 83 (R): C 172.050 172.050 173.204 -1.154 RESID 83 (R): CA 55.162 55.162 54.386 0.775 RESID 83 (R): CB 32.355 32.355 32.148 0.207 RESID 83 (R): H 8.165 8.165 7.702 0.463 RESID 84 (L): N 120.648 120.648 123.325 -2.677 RESID 84 (L): HA 3.716 3.716 4.271 -0.555 RESID 84 (L): C 176.917 176.917 175.637 1.280 RESID 84 (L): CA 54.985 54.985 53.671 1.314 RESID 84 (L): CB 41.311 41.311 41.852 -0.541 RESID 84 (L): H 8.325 8.325 8.409 -0.084 RESID 85 (L): N 132.955 132.955 130.350 2.605 RESID 85 (L): HA 4.597 4.597 4.848 -0.251 RESID 85 (L): CA 53.648 53.648 52.592 1.056 RESID 85 (L): CB 40.363 40.363 42.208 -1.845 RESID 85 (L): H 7.946 7.946 8.159 -0.213 RESID 86 (P): HA 4.585 4.585 4.380 0.205 RESID 86 (P): C 178.835 178.835 177.663 1.172 RESID 86 (P): CA 63.775 63.775 63.120 0.655 RESID 86 (P): CB 31.549 31.549 31.257 0.292 RESID 87 (W): N 128.323 128.323 126.641 1.682 RESID 87 (W): HA 3.635 3.635 4.000 -0.365 RESID 87 (W): C 177.963 177.963 177.400 0.563 RESID 87 (W): CA 59.553 59.553 59.198 0.355 RESID 87 (W): CB 26.961 26.961 27.724 -0.763 RESID 87 (W): H 8.369 8.369 8.515 -0.146 RESID 88 (Q): N 120.928 120.928 119.877 1.051 RESID 88 (Q): HA 2.905 2.905 3.749 -0.844 RESID 88 (Q): C 178.196 178.196 177.430 0.766 RESID 88 (Q): CA 59.922 59.922 58.035 1.887 RESID 88 (Q): CB 26.460 26.460 27.242 -0.782 RESID 88 (Q): H 8.354 8.354 7.912 0.442 RESID 89 (N): N 116.452 116.452 117.357 -0.905 RESID 89 (N): HA 4.299 4.299 4.403 -0.104 RESID 89 (N): C 174.752 174.752 175.740 -0.988 RESID 89 (N): CA 54.131 54.131 54.618 -0.487 RESID 89 (N): CB 37.361 37.361 38.438 -1.077 RESID 89 (N): H 7.304 7.304 7.700 -0.396 RESID 90 (Y): N 118.336 118.336 115.410 2.926 RESID 90 (Y): HA 4.614 4.614 4.618 -0.004 RESID 90 (Y): C 174.534 174.534 175.092 -0.558 RESID 90 (Y): CA 57.534 57.534 56.713 0.821 RESID 90 (Y): CB 40.153 40.153 39.093 1.060 RESID 90 (Y): H 8.048 8.048 7.630 0.418 RESID 91 (S): N 114.053 114.053 117.476 -3.423 RESID 91 (S): HA 5.015 5.015 4.781 0.234 RESID 91 (S): C 176.205 176.205 175.602 0.603 RESID 91 (S): CA 58.037 58.037 57.835 0.202 RESID 91 (S): CB 64.342 64.342 62.822 1.520 RESID 91 (S): H 7.012 7.012 7.531 -0.519 RESID 92 (L): N 126.106 126.106 126.809 -0.703 RESID 92 (L): HA 4.605 4.605 4.272 0.333 RESID 92 (L): C 177.687 177.687 178.011 -0.324 RESID 92 (L): CA 55.405 55.405 56.471 -1.066 RESID 92 (L): CB 42.887 42.887 41.727 1.160 RESID 92 (L): H 8.777 8.777 8.169 0.608 RESID 93 (T): N 112.458 112.458 111.374 1.084 RESID 93 (T): HA 4.489 4.489 4.197 0.292 RESID 93 (T): C 173.851 173.851 175.230 -1.379 RESID 93 (T): CA 61.318 61.318 63.372 -2.054 RESID 93 (T): CB 69.853 69.853 68.967 0.886 RESID 93 (T): H 8.252 8.252 7.878 0.374 N HA C CA CB H RESID 7 (K): ----- -0.057 1.096 -1.468 1.849 ----- RESID 8 (I): -2.070 0.112 0.807 1.825 1.438 -0.165 RESID 9 (F): 1.428 0.259 -1.963 0.676 -0.619 0.847 RESID 10 (K): -2.572 -0.111 -0.077 -0.571 0.249 -0.361 RESID 11 (N): 3.106 -0.177 0.033 1.464 -1.009 0.319 RESID 12 (C): -0.607 0.358 1.154 0.937 0.685 0.867 RESID 13 (V): 4.215 -0.266 0.389 0.477 0.349 0.934 RESID 14 (I): 1.226 0.208 -0.473 0.677 0.620 0.227 RESID 15 (Y): -2.057 0.101 -0.654 0.241 0.472 -1.023 RESID 16 (I): 2.802 0.445 0.277 -0.334 -1.449 0.494 RESID 17 (N): 1.041 0.076 -0.563 0.867 2.392 0.659 RESID 18 (G): 1.114 ----- -0.796 0.746 ----- 0.644 RESID 19 (Y): -0.351 -0.089 0.413 1.095 0.075 0.378 RESID 20 (T): 1.864 -0.509 -2.257 -0.005 1.986 -0.987 RESID 21 (K): -2.210 -0.782 ----- 0.582 2.366 -0.664 RESID 22 (P): ----- 0.089 -1.680 0.699 1.703 ----- RESID 23 (G): -1.310 ----- -3.004 0.708 ----- -0.216 RESID 24 (R): -1.765 -0.387 -2.017 0.923 0.763 -0.858 RESID 25 (L): 0.773 -0.581 0.749 0.946 0.058 0.128 RESID 26 (Q): -0.604 -0.124 0.908 1.281 -0.402 -0.051 RESID 27 (L): -0.725 0.222 -0.177 -0.480 0.291 0.159 RESID 28 (H): 1.145 -0.153 -0.561 -2.062 -0.057 0.763 RESID 29 (E): -2.638 0.078 -0.111 0.241 0.156 -0.148 RESID 30 (M): -0.435 -0.146 -1.035 2.360 2.689 -0.213 RESID 31 (I): -1.817 -0.355 -0.475 -0.696 0.755 0.168 RESID 32 (V): -2.556 -0.133 1.830 -0.245 0.918 -0.008 RESID 33 (L): 7.012 0.034 0.922 1.524 2.082 0.531 RESID 34 (H): -1.763 -0.195 -0.367 1.237 -0.158 -0.016 RESID 35 (G): -2.661 ----- 0.016 1.795 ----- -0.681 RESID 36 (G): 0.269 ----- -1.643 0.301 ----- 0.599 RESID 37 (K): -5.757 -0.353 -1.290 -0.762 1.160 -0.749 RESID 38 (F): -0.032 0.031 -0.203 -1.022 1.251 -0.253 RESID 39 (L): -1.747 -0.222 ----- -0.909 0.556 -0.289 RESID 40 (H): ----- 0.200 0.188 0.784 1.473 ----- RESID 41 (Y): -1.841 0.329 0.305 -1.657 0.556 0.257 RESID 42 (L): -2.865 -0.548 ----- 0.785 -3.175 1.297 RESID 46 (K): ----- -0.654 ----- 0.347 0.589 ----- RESID 47 (T): ----- -0.041 -0.272 -0.641 0.515 ----- RESID 48 (V): 2.929 -0.327 -0.588 1.280 -0.923 0.266 RESID 49 (T): 0.327 -0.222 1.791 0.752 -1.138 1.301 RESID 50 (H): 1.535 -0.340 -0.312 1.146 1.328 -0.684 RESID 51 (I): 0.379 0.248 0.037 -1.118 -2.485 0.816 RESID 52 (V): 1.590 0.029 -0.359 -1.065 -0.537 0.332 RESID 53 (A): -1.075 -0.364 -2.081 -0.340 0.722 0.554 RESID 54 (S): -4.332 0.220 -0.504 -1.130 1.010 0.470 RESID 55 (N): -1.281 -0.355 -0.521 0.259 0.347 -0.459 RESID 56 (L): -4.226 -0.024 ----- 0.673 0.549 0.335 RESID 57 (P): ----- 0.003 ----- -0.644 0.100 ----- RESID 58 (L): ----- 0.001 0.151 0.405 0.068 ----- RESID 59 (K): -4.298 -0.075 0.344 0.523 1.121 0.347 RESID 60 (K): -2.076 -0.031 -2.606 -2.959 0.189 -1.093 RESID 61 (R): 1.318 -0.320 1.129 0.739 -0.342 0.156 RESID 62 (I): 0.230 -0.036 0.730 0.006 -0.274 0.280 RESID 63 (E): 1.160 -0.160 0.292 0.123 0.214 -0.275 RESID 64 (F): -0.106 -0.020 0.001 -1.139 -0.715 0.076 RESID 65 (A): -1.144 -0.022 0.392 1.010 0.459 -0.056 RESID 66 (N): -1.998 0.222 -0.994 -1.081 -0.576 0.141 RESID 67 (Y): 1.133 0.048 -0.238 -0.007 0.403 0.486 RESID 68 (K): -0.935 -0.609 -1.038 1.219 1.911 -0.474 RESID 69 (V): 3.703 0.169 0.509 -0.270 0.094 0.355 RESID 70 (V): -0.273 0.241 -1.326 -1.564 0.543 0.481 RESID 71 (S): -1.893 0.220 ----- 3.990 -2.158 -0.019 RESID 72 (P): ----- -0.195 -0.547 -0.375 0.584 ----- RESID 73 (D): -2.879 -0.078 -2.331 -1.940 -0.646 -0.067 RESID 74 (W): -0.128 -0.923 0.969 -0.673 -0.599 0.351 RESID 75 (I): -3.156 -0.203 -1.176 -1.900 -0.117 -0.339 RESID 76 (V): -2.615 -0.285 0.312 0.030 1.945 -0.872 RESID 77 (D): 0.920 -0.089 0.135 -0.111 -1.720 1.124 RESID 78 (S): 1.271 0.252 -1.147 1.025 0.125 -0.557 RESID 79 (V): -1.609 -0.339 1.714 0.407 -0.828 -0.329 RESID 80 (K): 2.877 -0.133 0.490 0.709 -0.131 0.242 RESID 81 (E): -0.037 -0.175 -1.365 0.228 -0.668 0.074 RESID 82 (A): 1.983 -0.074 -0.150 -0.626 -0.308 0.295 RESID 83 (R): 1.093 -0.249 -1.154 0.775 0.207 0.463 RESID 84 (L): -2.677 -0.555 1.280 1.314 -0.541 -0.084 RESID 85 (L): 2.605 -0.251 ----- 1.056 -1.845 -0.213 RESID 86 (P): ----- 0.205 1.172 0.655 0.292 ----- RESID 87 (W): 1.682 -0.365 0.563 0.355 -0.763 -0.146 RESID 88 (Q): 1.051 -0.844 0.766 1.887 -0.782 0.442 RESID 89 (N): -0.905 -0.104 -0.988 -0.487 -1.077 -0.396 RESID 90 (Y): 2.926 -0.004 -0.558 0.821 1.060 0.418 RESID 91 (S): -3.423 0.234 0.603 0.202 1.520 -0.519 RESID 92 (L): -0.703 0.333 -0.324 -1.066 1.160 0.608 RESID 93 (T): 1.084 0.292 -1.379 -2.054 0.886 0.374 DATA CS_STAT_INFO N RMS: 2.266 ppm Count: 75 Average Difference: 0.298 +/- 2.261 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 89 Average Difference: 0.101 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 76 Average Difference: 0.248 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 85 Average Difference: -0.174 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 81 Average Difference: -0.234 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 75 Average Difference: -0.091 +/- 0.538 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.530 -0.748 RESID 4 (Q): CA 56.878 56.878 55.558 1.320 RESID 4 (Q): CB 29.441 29.441 29.591 -0.150 RESID 7 (K): HA 4.554 4.554 4.607 -0.053 RESID 7 (K): C 178.298 178.298 177.234 1.064 RESID 7 (K): CA 54.750 54.750 55.498 -0.748 RESID 7 (K): CB 32.593 32.593 32.524 0.069 RESID 8 (I): N 119.676 119.676 122.260 -2.584 RESID 8 (I): HA 3.584 3.584 3.673 -0.089 RESID 8 (I): C 177.164 177.164 176.370 0.794 RESID 8 (I): CA 65.912 65.912 64.539 1.373 RESID 8 (I): CB 38.974 38.974 38.029 0.945 RESID 8 (I): H 7.633 7.633 7.529 0.104 RESID 9 (F): N 113.639 113.639 114.222 -0.583 RESID 9 (F): HA 4.912 4.912 4.790 0.122 RESID 9 (F): C 174.520 174.520 175.875 -1.355 RESID 9 (F): CA 57.039 57.039 56.757 0.282 RESID 9 (F): CB 37.714 37.714 38.015 -0.301 RESID 9 (F): H 8.403 8.403 7.553 0.850 RESID 10 (K): N 120.104 120.104 122.407 -2.303 RESID 10 (K): HA 4.143 4.143 4.311 -0.168 RESID 10 (K): C 177.600 177.600 177.970 -0.370 RESID 10 (K): CA 58.508 58.508 59.587 -1.079 RESID 10 (K): CB 32.440 32.440 32.424 0.016 RESID 10 (K): H 7.328 7.328 7.474 -0.146 RESID 11 (N): N 116.960 116.960 115.169 1.791 RESID 11 (N): HA 4.545 4.545 4.869 -0.324 RESID 11 (N): C 175.566 175.566 174.449 1.117 RESID 11 (N): CA 55.479 55.479 53.383 2.096 RESID 11 (N): CB 37.528 37.528 38.592 -1.064 RESID 11 (N): H 8.984 8.984 8.639 0.345 RESID 12 (C): N 118.344 118.344 120.782 -2.438 RESID 12 (C): HA 5.126 5.126 4.717 0.409 RESID 12 (C): C 175.014 175.014 172.938 2.076 RESID 12 (C): CA 59.549 59.549 58.119 1.430 RESID 12 (C): CB 29.319 29.319 29.339 -0.020 RESID 12 (C): H 8.460 8.460 7.692 0.768 RESID 13 (V): N 128.765 128.765 128.371 0.394 RESID 13 (V): HA 4.389 4.389 4.553 -0.164 RESID 13 (V): C 174.912 174.912 174.909 0.003 RESID 13 (V): CA 62.294 62.294 61.882 0.412 RESID 13 (V): CB 33.468 33.468 33.065 0.403 RESID 13 (V): H 9.878 9.878 8.816 1.062 RESID 14 (I): N 128.270 128.270 128.055 0.215 RESID 14 (I): HA 5.200 5.200 5.115 0.085 RESID 14 (I): C 174.098 174.098 174.942 -0.844 RESID 14 (I): CA 60.304 60.304 59.819 0.485 RESID 14 (I): CB 41.544 41.544 40.400 1.144 RESID 14 (I): H 8.841 8.841 8.416 0.425 RESID 15 (Y): N 125.475 125.475 128.726 -3.251 RESID 15 (Y): HA 5.109 5.109 5.437 -0.328 RESID 15 (Y): C 173.023 173.023 173.834 -0.811 RESID 15 (Y): CA 55.886 55.886 55.264 0.622 RESID 15 (Y): CB 42.813 42.813 42.248 0.564 RESID 15 (Y): H 8.023 8.023 9.014 -0.991 RESID 16 (I): N 128.262 128.262 124.990 3.272 RESID 16 (I): HA 4.367 4.367 3.944 0.423 RESID 16 (I): C 173.895 173.895 173.670 0.225 RESID 16 (I): CA 59.688 59.688 59.957 -0.269 RESID 16 (I): CB 36.912 36.912 39.566 -2.654 RESID 16 (I): H 8.708 8.708 8.196 0.512 RESID 17 (N): N 126.842 126.842 125.210 1.632 RESID 17 (N): HA 4.661 4.661 4.679 -0.018 RESID 17 (N): C 174.171 174.171 174.638 -0.467 RESID 17 (N): CA 52.887 52.887 51.661 1.226 RESID 17 (N): CB 42.944 42.944 41.059 1.885 RESID 17 (N): H 8.974 8.974 8.450 0.524 RESID 18 (G): N 113.508 113.508 112.827 0.681 RESID 18 (G): C 172.529 172.529 173.165 -0.636 RESID 18 (G): CA 45.185 45.185 44.704 0.481 RESID 18 (G): H 8.727 8.727 8.198 0.529 RESID 19 (Y): N 121.021 121.021 122.411 -1.390 RESID 19 (Y): HA 4.450 4.450 4.625 -0.175 RESID 19 (Y): C 176.147 176.147 175.273 0.874 RESID 19 (Y): CA 58.982 58.982 57.546 1.436 RESID 19 (Y): CB 38.701 38.701 38.089 0.612 RESID 19 (Y): H 8.651 8.651 8.430 0.221 RESID 20 (T): N 117.677 117.677 116.478 1.199 RESID 20 (T): HA 4.279 4.279 4.548 -0.269 RESID 20 (T): C 171.803 171.803 173.450 -1.647 RESID 20 (T): CA 59.986 59.986 60.590 -0.605 RESID 20 (T): CB 73.362 73.362 70.856 2.506 RESID 20 (T): H 7.242 7.242 8.231 -0.989 RESID 21 (K): N 120.592 120.592 124.388 -3.796 RESID 21 (K): HA 4.047 4.047 4.748 -0.701 RESID 21 (K): CA 54.030 54.030 52.439 1.591 RESID 21 (K): CB 34.826 34.826 32.735 2.091 RESID 21 (K): H 7.718 7.718 8.383 -0.665 RESID 22 (P): HA 4.590 4.590 4.440 0.150 RESID 22 (P): C 175.043 175.043 176.901 -1.858 RESID 22 (P): CA 62.948 62.948 62.464 0.484 RESID 22 (P): CB 34.540 34.540 32.494 2.046 RESID 23 (G): N 105.352 105.352 106.384 -1.032 RESID 23 (G): C 172.762 172.762 175.944 -3.182 RESID 23 (G): CA 44.880 44.880 44.825 0.055 RESID 23 (G): H 8.356 8.356 8.493 -0.137 RESID 24 (R): N 119.274 119.274 123.097 -3.823 RESID 24 (R): HA 3.275 3.275 3.674 -0.399 RESID 24 (R): C 176.263 176.263 178.288 -2.025 RESID 24 (R): CA 59.920 59.920 58.838 1.082 RESID 24 (R): CB 30.331 30.331 29.559 0.771 RESID 24 (R): H 7.813 7.813 8.779 -0.966 RESID 25 (L): N 116.403 116.403 115.643 0.760 RESID 25 (L): HA 3.690 3.690 4.320 -0.630 RESID 25 (L): C 179.562 179.562 178.813 0.749 RESID 25 (L): CA 58.391 58.391 57.348 1.043 RESID 25 (L): CB 40.844 40.844 40.804 0.040 RESID 25 (L): H 8.156 8.156 8.011 0.145 RESID 26 (Q): N 118.294 118.294 119.056 -0.762 RESID 26 (Q): HA 3.966 3.966 4.102 -0.136 RESID 26 (Q): C 179.358 179.358 178.437 0.921 RESID 26 (Q): CA 59.322 59.322 58.055 1.267 RESID 26 (Q): CB 28.057 28.057 28.308 -0.251 RESID 26 (Q): H 7.423 7.423 7.580 -0.157 RESID 27 (L): N 119.419 119.419 119.834 -0.415 RESID 27 (L): HA 3.928 3.928 3.728 0.200 RESID 27 (L): C 178.777 178.777 178.968 -0.191 RESID 27 (L): CA 58.024 58.024 58.416 -0.392 RESID 27 (L): CB 41.890 41.890 41.589 0.301 RESID 27 (L): H 8.127 8.127 8.151 -0.024 RESID 28 (H): N 118.332 118.332 117.196 1.136 RESID 28 (H): HA 3.742 3.742 3.964 -0.222 RESID 28 (H): C 177.121 177.121 177.737 -0.616 RESID 28 (H): CA 57.798 57.798 59.602 -1.804 RESID 28 (H): CB 29.441 29.441 29.545 -0.104 RESID 28 (H): H 8.727 8.727 7.764 0.963 RESID 29 (E): N 116.699 116.699 119.156 -2.457 RESID 29 (E): HA 3.978 3.978 3.967 0.011 RESID 29 (E): C 178.951 178.951 178.959 -0.008 RESID 29 (E): CA 59.276 59.276 58.820 0.456 RESID 29 (E): CB 29.684 29.684 29.180 0.503 RESID 29 (E): H 7.518 7.518 7.707 -0.189 RESID 30 (M): N 118.090 118.090 118.736 -0.646 RESID 30 (M): HA 4.055 4.055 4.244 -0.189 RESID 30 (M): C 177.992 177.992 179.178 -1.186 RESID 30 (M): CA 60.040 60.040 57.817 2.223 RESID 30 (M): CB 34.522 34.522 31.785 2.737 RESID 30 (M): H 7.766 7.766 8.158 -0.392 RESID 31 (I): N 118.458 118.458 119.964 -1.506 RESID 31 (I): HA 3.252 3.252 3.648 -0.396 RESID 31 (I): C 178.007 178.007 178.508 -0.501 RESID 31 (I): CA 64.891 64.891 65.394 -0.503 RESID 31 (I): CB 38.182 38.182 37.276 0.906 RESID 31 (I): H 8.337 8.337 7.853 0.484 RESID 32 (V): N 117.878 117.878 120.112 -2.234 RESID 32 (V): HA 4.003 4.003 4.018 -0.015 RESID 32 (V): C 180.884 180.884 178.850 2.034 RESID 32 (V): CA 65.376 65.376 66.448 -1.072 RESID 32 (V): CB 31.997 31.997 31.555 0.442 RESID 32 (V): H 7.888 7.888 7.568 0.320 RESID 33 (L): N 123.609 123.609 118.982 4.627 RESID 33 (L): HA 4.073 4.073 3.989 0.084 RESID 33 (L): C 177.498 177.498 177.819 -0.321 RESID 33 (L): CA 57.662 57.662 57.319 0.343 RESID 33 (L): CB 42.290 42.290 41.079 1.211 RESID 33 (L): H 8.281 8.281 8.020 0.261 RESID 34 (H): N 113.272 113.272 114.061 -0.789 RESID 34 (H): HA 4.715 4.715 4.621 0.094 RESID 34 (H): C 175.464 175.464 175.639 -0.175 RESID 34 (H): CA 56.396 56.396 55.994 0.402 RESID 34 (H): CB 29.768 29.768 29.057 0.711 RESID 34 (H): H 7.319 7.319 7.589 -0.270 RESID 35 (G): N 104.307 104.307 106.586 -2.279 RESID 35 (G): C 174.985 174.985 174.000 0.985 RESID 35 (G): CA 47.314 47.314 45.587 1.727 RESID 35 (G): H 7.392 7.392 7.967 -0.575 RESID 36 (G): N 108.630 108.630 106.463 2.167 RESID 36 (G): C 171.701 171.701 173.035 -1.334 RESID 36 (G): CA 44.392 44.392 43.600 0.792 RESID 36 (G): H 8.763 8.763 7.922 0.841 RESID 37 (K): N 115.119 115.119 120.193 -5.074 RESID 37 (K): HA 4.614 4.614 4.967 -0.353 RESID 37 (K): C 174.302 174.302 175.695 -1.393 RESID 37 (K): CA 54.319 54.319 55.006 -0.687 RESID 37 (K): CB 37.250 37.250 35.822 1.428 RESID 37 (K): H 7.406 7.406 8.040 -0.634 RESID 38 (F): N 117.196 117.196 118.247 -1.051 RESID 38 (F): HA 5.888 5.888 5.431 0.457 RESID 38 (F): C 173.604 173.604 173.806 -0.202 RESID 38 (F): CA 54.852 54.852 55.253 -0.401 RESID 38 (F): CB 43.379 43.379 42.013 1.366 RESID 38 (F): H 7.844 7.844 8.145 -0.301 RESID 39 (L): N 119.576 119.576 121.469 -1.893 RESID 39 (L): HA 4.604 4.604 4.542 0.062 RESID 39 (L): CA 52.661 52.661 53.449 -0.788 RESID 39 (L): CB 45.901 45.901 46.266 -0.365 RESID 39 (L): H 8.223 8.223 8.638 -0.415 RESID 40 (H): HA 4.639 4.639 4.572 0.067 RESID 40 (H): C 174.694 174.694 174.655 0.039 RESID 40 (H): CA 58.670 58.670 57.336 1.334 RESID 40 (H): CB 31.890 31.890 30.857 1.033 RESID 41 (Y): N 115.005 115.005 118.931 -3.926 RESID 41 (Y): HA 4.660 4.660 4.454 0.206 RESID 41 (Y): C 173.023 173.023 173.695 -0.672 RESID 41 (Y): CA 55.898 55.898 57.532 -1.634 RESID 41 (Y): CB 40.313 40.313 40.593 -0.280 RESID 41 (Y): H 7.363 7.363 7.729 -0.366 RESID 42 (L): N 121.687 121.687 125.332 -3.645 RESID 42 (L): HA 3.888 3.888 4.433 -0.545 RESID 42 (L): CA 54.041 54.041 53.871 0.170 RESID 42 (L): CB 41.096 41.096 43.507 -2.411 RESID 42 (L): H 8.252 8.252 7.475 0.777 RESID 46 (K): HA 4.234 4.234 4.906 -0.672 RESID 46 (K): CA 56.885 56.885 56.768 0.117 RESID 46 (K): CB 32.542 32.542 32.100 0.442 RESID 47 (T): HA 4.168 4.168 4.148 0.020 RESID 47 (T): C 174.186 174.186 174.513 -0.327 RESID 47 (T): CA 62.706 62.706 63.722 -1.016 RESID 47 (T): CB 69.762 69.762 68.999 0.763 RESID 48 (V): N 123.218 123.218 118.464 4.754 RESID 48 (V): HA 3.843 3.843 3.972 -0.129 RESID 48 (V): C 174.985 174.985 175.467 -0.482 RESID 48 (V): CA 62.146 62.146 62.154 -0.008 RESID 48 (V): CB 33.167 33.167 33.090 0.077 RESID 48 (V): H 7.771 7.771 7.290 0.481 RESID 49 (T): N 116.982 116.982 119.500 -2.518 RESID 49 (T): HA 4.319 4.319 4.479 -0.160 RESID 49 (T): C 176.118 176.118 173.601 2.517 RESID 49 (T): CA 62.831 62.831 61.129 1.702 RESID 49 (T): CB 69.114 69.114 69.540 -0.426 RESID 49 (T): H 9.798 9.798 8.322 1.476 RESID 50 (H): N 121.799 121.799 119.531 2.268 RESID 50 (H): HA 4.916 4.916 5.280 -0.364 RESID 50 (H): C 172.849 172.849 173.469 -0.620 RESID 50 (H): CA 56.654 56.654 54.556 2.098 RESID 50 (H): CB 34.649 34.649 32.925 1.724 RESID 50 (H): H 7.596 7.596 7.677 -0.081 RESID 51 (I): N 123.013 123.013 124.598 -1.585 RESID 51 (I): HA 4.980 4.980 4.799 0.181 RESID 51 (I): C 174.505 174.505 174.738 -0.233 RESID 51 (I): CA 58.967 58.967 59.964 -0.997 RESID 51 (I): CB 39.153 39.153 40.999 -1.846 RESID 51 (I): H 8.996 8.996 8.164 0.832 RESID 52 (V): N 127.413 127.413 127.988 -0.575 RESID 52 (V): HA 5.302 5.302 4.494 0.808 RESID 52 (V): C 174.084 174.084 174.339 -0.255 RESID 52 (V): CA 59.207 59.207 61.837 -2.630 RESID 52 (V): CB 33.259 33.259 32.052 1.207 RESID 52 (V): H 8.821 8.821 8.551 0.270 RESID 53 (A): N 127.601 127.601 130.082 -2.481 RESID 53 (A): HA 4.622 4.622 5.167 -0.545 RESID 53 (A): C 174.680 174.680 176.155 -1.475 RESID 53 (A): CA 50.910 50.910 50.519 0.391 RESID 53 (A): CB 23.160 23.160 22.848 0.312 RESID 53 (A): H 8.967 8.967 8.740 0.227 RESID 54 (S): N 113.005 113.005 118.285 -5.280 RESID 54 (S): HA 4.657 4.657 4.436 0.221 RESID 54 (S): C 174.229 174.229 174.880 -0.651 RESID 54 (S): CA 59.671 59.671 59.753 -0.082 RESID 54 (S): CB 64.852 64.852 63.909 0.943 RESID 54 (S): H 9.303 9.303 8.816 0.487 RESID 55 (N): N 117.475 117.475 119.618 -2.143 RESID 55 (N): HA 4.601 4.601 4.893 -0.292 RESID 55 (N): C 173.052 173.052 173.510 -0.458 RESID 55 (N): CA 53.125 53.125 52.927 0.198 RESID 55 (N): CB 40.610 40.610 40.081 0.529 RESID 55 (N): H 7.917 7.917 8.454 -0.537 RESID 56 (L): N 122.146 122.146 125.402 -3.256 RESID 56 (L): HA 4.800 4.800 4.751 0.049 RESID 56 (L): CA 51.905 51.905 51.538 0.367 RESID 56 (L): CB 44.592 44.592 43.646 0.946 RESID 56 (L): H 8.792 8.792 8.446 0.346 RESID 57 (P): HA 4.565 4.565 4.654 -0.089 RESID 57 (P): CA 62.190 62.190 62.252 -0.062 RESID 57 (P): CB 32.499 32.499 32.901 -0.402 RESID 58 (L): HA 3.920 3.920 3.974 -0.054 RESID 58 (L): C 178.806 178.806 178.897 -0.091 RESID 58 (L): CA 59.172 59.172 58.171 1.001 RESID 58 (L): CB 41.589 41.589 41.548 0.041 RESID 59 (K): N 115.039 115.039 120.007 -4.968 RESID 59 (K): HA 3.972 3.972 3.988 -0.016 RESID 59 (K): C 179.053 179.053 178.468 0.585 RESID 59 (K): CA 59.524 59.524 58.886 0.638 RESID 59 (K): CB 32.411 32.411 31.569 0.842 RESID 59 (K): H 8.763 8.763 8.380 0.383 RESID 60 (K): N 116.433 116.433 117.940 -1.507 RESID 60 (K): HA 3.960 3.960 3.996 -0.036 RESID 60 (K): C 176.874 176.874 179.407 -2.533 RESID 60 (K): CA 55.721 55.721 58.275 -2.554 RESID 60 (K): CB 31.933 31.933 31.901 0.033 RESID 60 (K): H 7.158 7.158 7.729 -0.571 RESID 61 (R): N 120.369 120.369 120.261 0.108 RESID 61 (R): HA 3.824 3.824 4.181 -0.357 RESID 61 (R): C 179.213 179.213 177.885 1.328 RESID 61 (R): CA 59.814 59.814 59.343 0.471 RESID 61 (R): CB 29.870 29.870 30.070 -0.199 RESID 61 (R): H 7.902 7.902 7.843 0.059 RESID 62 (I): N 117.956 117.956 119.149 -1.193 RESID 62 (I): HA 3.808 3.808 3.794 0.014 RESID 62 (I): C 178.966 178.966 178.722 0.244 RESID 62 (I): CA 64.162 64.162 64.667 -0.505 RESID 62 (I): CB 38.019 38.019 37.886 0.133 RESID 62 (I): H 7.727 7.727 7.600 0.127 RESID 63 (E): N 121.877 121.877 120.355 1.522 RESID 63 (E): HA 3.950 3.950 3.947 0.003 RESID 63 (E): C 178.792 178.792 177.607 1.185 RESID 63 (E): CA 59.302 59.302 58.520 0.781 RESID 63 (E): CB 29.822 29.822 29.296 0.526 RESID 63 (E): H 7.713 7.713 8.169 -0.456 RESID 64 (F): N 115.684 115.684 116.117 -0.433 RESID 64 (F): HA 5.078 5.078 5.031 0.047 RESID 64 (F): C 175.886 175.886 175.644 0.242 RESID 64 (F): CA 53.859 53.859 55.955 -2.096 RESID 64 (F): CB 37.431 37.431 38.734 -1.303 RESID 64 (F): H 8.077 8.077 7.807 0.270 RESID 65 (A): N 122.616 122.616 124.632 -2.016 RESID 65 (A): HA 4.164 4.164 4.133 0.031 RESID 65 (A): C 178.356 178.356 177.980 0.376 RESID 65 (A): CA 55.421 55.421 54.920 0.501 RESID 65 (A): CB 19.243 19.243 18.852 0.391 RESID 65 (A): H 7.290 7.290 7.293 -0.003 RESID 66 (N): N 112.567 112.567 113.946 -1.379 RESID 66 (N): HA 4.605 4.605 4.411 0.194 RESID 66 (N): C 174.374 174.374 175.002 -0.628 RESID 66 (N): CA 53.354 53.354 54.276 -0.922 RESID 66 (N): CB 37.919 37.919 38.433 -0.514 RESID 66 (N): H 8.602 8.602 8.382 0.220 RESID 67 (Y): N 118.682 118.682 118.805 -0.123 RESID 67 (Y): HA 4.528 4.528 4.462 0.066 RESID 67 (Y): C 175.072 175.072 175.536 -0.464 RESID 67 (Y): CA 56.641 56.641 56.484 0.157 RESID 67 (Y): CB 40.822 40.822 38.938 1.884 RESID 67 (Y): H 7.873 7.873 7.377 0.496 RESID 68 (K): N 121.419 121.419 125.276 -3.857 RESID 68 (K): HA 3.800 3.800 4.367 -0.567 RESID 68 (K): C 174.491 174.491 175.919 -1.428 RESID 68 (K): CA 56.246 56.246 55.243 1.003 RESID 68 (K): CB 32.664 32.664 30.880 1.784 RESID 68 (K): H 7.771 7.771 8.412 -0.641 RESID 69 (V): N 126.113 126.113 122.704 3.409 RESID 69 (V): HA 5.182 5.182 4.791 0.391 RESID 69 (V): C 176.365 176.365 175.810 0.555 RESID 69 (V): CA 60.879 60.879 61.275 -0.396 RESID 69 (V): CB 32.355 32.355 31.351 1.004 RESID 69 (V): H 8.384 8.384 8.024 0.360 RESID 70 (V): N 120.358 120.358 120.830 -0.472 RESID 70 (V): HA 5.377 5.377 5.032 0.345 RESID 70 (V): C 174.040 174.040 174.737 -0.697 RESID 70 (V): CA 57.849 57.849 58.810 -0.961 RESID 70 (V): CB 36.753 36.753 35.419 1.335 RESID 70 (V): H 9.390 9.390 8.883 0.507 RESID 71 (S): N 114.634 114.634 115.255 -0.621 RESID 71 (S): HA 5.630 5.630 5.440 0.190 RESID 71 (S): CA 60.584 60.584 54.744 5.840 RESID 71 (S): CB 60.367 60.367 63.975 -3.608 RESID 71 (S): H 8.354 8.354 8.174 0.180 RESID 72 (P): HA 4.136 4.136 4.350 -0.214 RESID 72 (P): C 177.193 177.193 177.887 -0.694 RESID 72 (P): CA 65.062 65.062 65.271 -0.209 RESID 72 (P): CB 32.339 32.339 31.774 0.565 RESID 73 (D): N 115.868 115.868 119.471 -3.603 RESID 73 (D): HA 4.202 4.202 4.348 -0.146 RESID 73 (D): C 175.450 175.450 177.841 -2.391 RESID 73 (D): CA 56.426 56.426 57.935 -1.509 RESID 73 (D): CB 39.355 39.355 40.157 -0.802 RESID 73 (D): H 8.427 8.427 7.838 0.589 RESID 74 (W): N 121.252 121.252 121.680 -0.428 RESID 74 (W): HA 2.618 2.618 3.198 -0.580 RESID 74 (W): C 178.472 178.472 177.274 1.198 RESID 74 (W): CA 61.015 61.015 61.452 -0.437 RESID 74 (W): CB 28.730 28.730 29.088 -0.358 RESID 74 (W): H 7.833 7.833 7.604 0.229 RESID 75 (I): N 116.185 116.185 118.628 -2.443 RESID 75 (I): HA 3.244 3.244 3.484 -0.240 RESID 75 (I): C 176.728 176.728 177.746 -1.018 RESID 75 (I): CA 62.895 62.895 64.549 -1.654 RESID 75 (I): CB 37.221 37.221 37.391 -0.170 RESID 75 (I): H 6.969 6.969 7.475 -0.506 RESID 76 (V): N 117.042 117.042 120.322 -3.280 RESID 76 (V): HA 3.196 3.196 3.482 -0.286 RESID 76 (V): C 178.675 178.675 177.914 0.761 RESID 76 (V): CA 66.945 66.945 67.550 -0.605 RESID 76 (V): CB 32.645 32.645 31.259 1.386 RESID 76 (V): H 7.056 7.056 7.804 -0.748 RESID 77 (D): N 120.009 120.009 119.225 0.784 RESID 77 (D): HA 4.304 4.304 4.336 -0.032 RESID 77 (D): C 178.515 178.515 178.449 0.066 RESID 77 (D): CA 56.998 56.998 57.631 -0.633 RESID 77 (D): CB 38.850 38.850 40.403 -1.553 RESID 77 (D): H 9.171 9.171 8.216 0.955 RESID 78 (S): N 117.973 117.973 115.612 2.361 RESID 78 (S): HA 4.391 4.391 4.211 0.180 RESID 78 (S): C 175.290 175.290 176.286 -0.996 RESID 78 (S): CA 62.948 62.948 60.910 2.038 RESID 78 (S): CB 63.080 63.080 62.663 0.417 RESID 78 (S): H 7.056 7.056 7.520 -0.464 RESID 79 (V): N 119.889 119.889 121.005 -1.116 RESID 79 (V): HA 2.908 2.908 3.287 -0.379 RESID 79 (V): C 179.169 179.169 177.619 1.550 RESID 79 (V): CA 66.864 66.864 66.093 0.771 RESID 79 (V): CB 30.830 30.830 31.761 -0.931 RESID 79 (V): H 7.596 7.596 7.510 0.086 RESID 80 (K): N 121.062 121.062 118.974 2.088 RESID 80 (K): HA 3.890 3.890 4.057 -0.167 RESID 80 (K): C 178.806 178.806 178.528 0.278 RESID 80 (K): CA 59.779 59.779 58.806 0.973 RESID 80 (K): CB 32.331 32.331 32.525 -0.194 RESID 80 (K): H 7.946 7.946 7.548 0.398 RESID 81 (E): N 115.870 115.870 115.633 0.237 RESID 81 (E): HA 4.128 4.128 4.357 -0.229 RESID 81 (E): C 174.912 174.912 176.007 -1.095 RESID 81 (E): CA 56.470 56.470 55.661 0.809 RESID 81 (E): CB 29.613 29.613 29.848 -0.234 RESID 81 (E): H 8.063 8.063 7.978 0.085 RESID 82 (A): N 122.380 122.380 120.949 1.431 RESID 82 (A): HA 3.708 3.708 3.888 -0.180 RESID 82 (A): C 175.711 175.711 176.040 -0.329 RESID 82 (A): CA 52.461 52.461 52.998 -0.537 RESID 82 (A): CB 16.581 16.581 16.932 -0.351 RESID 82 (A): H 7.931 7.931 7.589 0.342 RESID 83 (R): N 115.619 115.619 114.256 1.363 RESID 83 (R): HA 4.190 4.190 4.615 -0.425 RESID 83 (R): C 172.050 172.050 173.647 -1.597 RESID 83 (R): CA 55.162 55.162 53.679 1.483 RESID 83 (R): CB 32.355 32.355 32.532 -0.177 RESID 83 (R): H 8.165 8.165 7.308 0.857 RESID 84 (L): N 120.648 120.648 123.689 -3.041 RESID 84 (L): HA 3.716 3.716 4.248 -0.532 RESID 84 (L): C 176.917 176.917 175.678 1.239 RESID 84 (L): CA 54.985 54.985 53.513 1.472 RESID 84 (L): CB 41.311 41.311 41.691 -0.380 RESID 84 (L): H 8.325 8.325 8.491 -0.166 RESID 85 (L): N 132.955 132.955 129.699 3.256 RESID 85 (L): HA 4.597 4.597 4.686 -0.089 RESID 85 (L): CA 53.648 53.648 52.306 1.343 RESID 85 (L): CB 40.363 40.363 41.956 -1.593 RESID 85 (L): H 7.946 7.946 8.083 -0.137 RESID 86 (P): HA 4.585 4.585 4.110 0.475 RESID 86 (P): C 178.835 178.835 177.800 1.035 RESID 86 (P): CA 63.775 63.775 63.306 0.469 RESID 86 (P): CB 31.549 31.549 30.795 0.754 RESID 87 (W): N 128.323 128.323 126.630 1.693 RESID 87 (W): HA 3.635 3.635 3.877 -0.242 RESID 87 (W): C 177.963 177.963 177.401 0.562 RESID 87 (W): CA 59.553 59.553 59.225 0.328 RESID 87 (W): CB 26.961 26.961 27.285 -0.324 RESID 87 (W): H 8.369 8.369 8.077 0.292 RESID 88 (Q): N 120.928 120.928 118.096 2.832 RESID 88 (Q): HA 2.905 2.905 3.920 -1.015 RESID 88 (Q): C 178.196 178.196 176.447 1.749 RESID 88 (Q): CA 59.922 59.922 58.150 1.772 RESID 88 (Q): CB 26.460 26.460 27.363 -0.903 RESID 88 (Q): H 8.354 8.354 7.816 0.538 RESID 89 (N): N 116.452 116.452 117.141 -0.689 RESID 89 (N): HA 4.299 4.299 4.420 -0.121 RESID 89 (N): C 174.752 174.752 176.464 -1.712 RESID 89 (N): CA 54.131 54.131 54.600 -0.469 RESID 89 (N): CB 37.361 37.361 38.357 -0.996 RESID 89 (N): H 7.304 7.304 7.775 -0.471 RESID 90 (Y): N 118.336 118.336 117.081 1.255 RESID 90 (Y): HA 4.614 4.614 4.593 0.021 RESID 90 (Y): C 174.534 174.534 175.678 -1.144 RESID 90 (Y): CA 57.534 57.534 57.894 -0.360 RESID 90 (Y): CB 40.153 40.153 39.023 1.131 RESID 90 (Y): H 8.048 8.048 7.573 0.475 RESID 91 (S): N 114.053 114.053 117.236 -3.183 RESID 91 (S): HA 5.015 5.015 4.729 0.286 RESID 91 (S): C 176.205 176.205 174.661 1.544 RESID 91 (S): CA 58.037 58.037 59.193 -1.156 RESID 91 (S): CB 64.342 64.342 62.770 1.572 RESID 91 (S): H 7.012 7.012 7.779 -0.767 RESID 92 (L): N 126.106 126.106 126.483 -0.377 RESID 92 (L): HA 4.605 4.605 4.357 0.248 RESID 92 (L): C 177.687 177.687 178.155 -0.468 RESID 92 (L): CA 55.405 55.405 55.724 -0.319 RESID 92 (L): CB 42.887 42.887 40.917 1.970 RESID 92 (L): H 8.777 8.777 8.539 0.238 RESID 93 (T): N 112.458 112.458 110.908 1.550 RESID 93 (T): HA 4.489 4.489 4.109 0.380 RESID 93 (T): C 173.851 173.851 175.414 -1.563 RESID 93 (T): CA 61.318 61.318 63.580 -2.262 RESID 93 (T): CB 69.853 69.853 68.960 0.893 RESID 93 (T): H 8.252 8.252 7.618 0.634 N HA C CA CB H RESID 7 (K): ----- -0.053 1.064 -0.748 0.069 ----- RESID 8 (I): -2.584 -0.089 0.794 1.373 0.945 0.104 RESID 9 (F): -0.583 0.122 -1.355 0.282 -0.301 0.850 RESID 10 (K): -2.303 -0.168 -0.370 -1.079 0.016 -0.146 RESID 11 (N): 1.791 -0.324 1.117 2.096 -1.064 0.345 RESID 12 (C): -2.438 0.409 2.076 1.430 -0.020 0.768 RESID 13 (V): 0.394 -0.164 0.003 0.412 0.403 1.062 RESID 14 (I): 0.215 0.085 -0.844 0.485 1.144 0.425 RESID 15 (Y): -3.251 -0.328 -0.811 0.622 0.564 -0.991 RESID 16 (I): 3.272 0.423 0.225 -0.269 -2.654 0.512 RESID 17 (N): 1.632 -0.018 -0.467 1.226 1.885 0.524 RESID 18 (G): 0.681 ----- -0.636 0.481 ----- 0.529 RESID 19 (Y): -1.390 -0.175 0.874 1.436 0.612 0.221 RESID 20 (T): 1.199 -0.269 -1.647 -0.605 2.506 -0.989 RESID 21 (K): -3.796 -0.701 ----- 1.591 2.091 -0.665 RESID 22 (P): ----- 0.150 -1.858 0.484 2.046 ----- RESID 23 (G): -1.032 ----- -3.182 0.055 ----- -0.137 RESID 24 (R): -3.823 -0.399 -2.025 1.082 0.771 -0.966 RESID 25 (L): 0.760 -0.630 0.749 1.043 0.040 0.145 RESID 26 (Q): -0.762 -0.136 0.921 1.267 -0.251 -0.157 RESID 27 (L): -0.415 0.200 -0.191 -0.392 0.301 -0.024 RESID 28 (H): 1.136 -0.222 -0.616 -1.804 -0.104 0.963 RESID 29 (E): -2.457 0.011 -0.008 0.456 0.503 -0.189 RESID 30 (M): -0.646 -0.189 -1.186 2.223 2.737 -0.392 RESID 31 (I): -1.506 -0.396 -0.501 -0.503 0.906 0.484 RESID 32 (V): -2.234 -0.015 2.034 -1.072 0.442 0.320 RESID 33 (L): 4.627 0.084 -0.321 0.343 1.211 0.261 RESID 34 (H): -0.789 0.094 -0.175 0.402 0.711 -0.270 RESID 35 (G): -2.279 ----- 0.985 1.727 ----- -0.575 RESID 36 (G): 2.167 ----- -1.334 0.792 ----- 0.841 RESID 37 (K): -5.074 -0.353 -1.393 -0.687 1.428 -0.634 RESID 38 (F): -1.051 0.457 -0.202 -0.401 1.366 -0.301 RESID 39 (L): -1.893 0.062 ----- -0.788 -0.365 -0.415 RESID 40 (H): ----- 0.067 0.039 1.334 1.033 ----- RESID 41 (Y): -3.926 0.206 -0.672 -1.634 -0.280 -0.366 RESID 42 (L): -3.645 -0.545 ----- 0.170 -2.411 0.777 RESID 46 (K): ----- -0.672 ----- 0.117 0.442 ----- RESID 47 (T): ----- 0.020 -0.327 -1.016 0.763 ----- RESID 48 (V): 4.754 -0.129 -0.482 -0.008 0.077 0.481 RESID 49 (T): -2.518 -0.160 2.517 1.702 -0.426 1.476 RESID 50 (H): 2.268 -0.364 -0.620 2.098 1.724 -0.081 RESID 51 (I): -1.585 0.181 -0.233 -0.997 -1.846 0.832 RESID 52 (V): -0.575 0.808 -0.255 -2.630 1.207 0.270 RESID 53 (A): -2.481 -0.545 -1.475 0.391 0.312 0.227 RESID 54 (S): -5.280 0.221 -0.651 -0.082 0.943 0.487 RESID 55 (N): -2.143 -0.292 -0.458 0.198 0.529 -0.537 RESID 56 (L): -3.256 0.049 ----- 0.367 0.946 0.346 RESID 57 (P): ----- -0.089 ----- -0.062 -0.402 ----- RESID 58 (L): ----- -0.054 -0.091 1.001 0.041 ----- RESID 59 (K): -4.968 -0.016 0.585 0.638 0.842 0.383 RESID 60 (K): -1.507 -0.036 -2.533 -2.554 0.033 -0.571 RESID 61 (R): 0.108 -0.357 1.328 0.471 -0.199 0.059 RESID 62 (I): -1.193 0.014 0.244 -0.505 0.133 0.127 RESID 63 (E): 1.522 0.003 1.185 0.781 0.526 -0.456 RESID 64 (F): -0.433 0.047 0.242 -2.096 -1.303 0.270 RESID 65 (A): -2.016 0.031 0.376 0.501 0.391 -0.003 RESID 66 (N): -1.379 0.194 -0.628 -0.922 -0.514 0.220 RESID 67 (Y): -0.123 0.066 -0.464 0.157 1.884 0.496 RESID 68 (K): -3.857 -0.567 -1.428 1.003 1.784 -0.641 RESID 69 (V): 3.409 0.391 0.555 -0.396 1.004 0.360 RESID 70 (V): -0.472 0.345 -0.697 -0.961 1.335 0.507 RESID 71 (S): -0.621 0.190 ----- 5.840 -3.608 0.180 RESID 72 (P): ----- -0.214 -0.694 -0.209 0.565 ----- RESID 73 (D): -3.603 -0.146 -2.391 -1.509 -0.802 0.589 RESID 74 (W): -0.428 -0.580 1.198 -0.437 -0.358 0.229 RESID 75 (I): -2.443 -0.240 -1.018 -1.654 -0.170 -0.506 RESID 76 (V): -3.280 -0.286 0.761 -0.605 1.386 -0.748 RESID 77 (D): 0.784 -0.032 0.066 -0.633 -1.553 0.955 RESID 78 (S): 2.361 0.180 -0.996 2.038 0.417 -0.464 RESID 79 (V): -1.116 -0.379 1.550 0.771 -0.931 0.086 RESID 80 (K): 2.088 -0.167 0.278 0.973 -0.194 0.398 RESID 81 (E): 0.237 -0.229 -1.095 0.809 -0.234 0.085 RESID 82 (A): 1.431 -0.180 -0.329 -0.537 -0.351 0.342 RESID 83 (R): 1.363 -0.425 -1.597 1.483 -0.177 0.857 RESID 84 (L): -3.041 -0.532 1.239 1.472 -0.380 -0.166 RESID 85 (L): 3.256 -0.089 ----- 1.343 -1.593 -0.137 RESID 86 (P): ----- 0.475 1.035 0.469 0.754 ----- RESID 87 (W): 1.693 -0.242 0.562 0.328 -0.324 0.292 RESID 88 (Q): 2.832 -1.015 1.749 1.772 -0.903 0.538 RESID 89 (N): -0.689 -0.121 -1.712 -0.469 -0.996 -0.471 RESID 90 (Y): 1.255 0.021 -1.144 -0.360 1.131 0.475 RESID 91 (S): -3.183 0.286 1.544 -1.156 1.572 -0.767 RESID 92 (L): -0.377 0.248 -0.468 -0.319 1.970 0.238 RESID 93 (T): 1.550 0.380 -1.563 -2.262 0.893 0.634 DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 75 Average Difference: 0.689 +/- 2.303 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 89 Average Difference: 0.088 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 76 Average Difference: 0.201 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 85 Average Difference: -0.218 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 81 Average Difference: -0.277 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 75 Average Difference: -0.117 +/- 0.534 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.421 -0.639 RESID 4 (Q): CA 56.878 56.878 56.052 0.826 RESID 4 (Q): CB 29.441 29.441 27.784 1.657 RESID 7 (K): HA 4.554 4.554 4.670 -0.116 RESID 7 (K): C 178.298 178.298 176.865 1.433 RESID 7 (K): CA 54.750 54.750 55.984 -1.234 RESID 7 (K): CB 32.593 32.593 30.875 1.718 RESID 8 (I): N 119.676 119.676 121.784 -2.108 RESID 8 (I): HA 3.584 3.584 3.568 0.016 RESID 8 (I): C 177.164 177.164 176.638 0.526 RESID 8 (I): CA 65.912 65.912 64.664 1.248 RESID 8 (I): CB 38.974 38.974 37.649 1.325 RESID 8 (I): H 7.633 7.633 7.676 -0.043 RESID 9 (F): N 113.639 113.639 114.261 -0.622 RESID 9 (F): HA 4.912 4.912 4.791 0.121 RESID 9 (F): C 174.520 174.520 176.823 -2.303 RESID 9 (F): CA 57.039 57.039 56.377 0.662 RESID 9 (F): CB 37.714 37.714 37.456 0.258 RESID 9 (F): H 8.403 8.403 7.709 0.694 RESID 10 (K): N 120.104 120.104 122.153 -2.049 RESID 10 (K): HA 4.143 4.143 4.217 -0.074 RESID 10 (K): C 177.600 177.600 177.416 0.184 RESID 10 (K): CA 58.508 58.508 59.692 -1.184 RESID 10 (K): CB 32.440 32.440 32.338 0.102 RESID 10 (K): H 7.328 7.328 7.711 -0.383 RESID 11 (N): N 116.960 116.960 113.567 3.393 RESID 11 (N): HA 4.545 4.545 4.993 -0.448 RESID 11 (N): C 175.566 175.566 174.742 0.824 RESID 11 (N): CA 55.479 55.479 53.521 1.958 RESID 11 (N): CB 37.528 37.528 39.095 -1.567 RESID 11 (N): H 8.984 8.984 8.592 0.392 RESID 12 (C): N 118.344 118.344 120.977 -2.633 RESID 12 (C): HA 5.126 5.126 4.768 0.358 RESID 12 (C): C 175.014 175.014 173.825 1.189 RESID 12 (C): CA 59.549 59.549 59.259 0.290 RESID 12 (C): CB 29.319 29.319 29.109 0.210 RESID 12 (C): H 8.460 8.460 7.916 0.544 RESID 13 (V): N 128.765 128.765 126.960 1.805 RESID 13 (V): HA 4.389 4.389 4.845 -0.456 RESID 13 (V): C 174.912 174.912 175.188 -0.276 RESID 13 (V): CA 62.294 62.294 61.721 0.573 RESID 13 (V): CB 33.468 33.468 32.455 1.013 RESID 13 (V): H 9.878 9.878 8.400 1.478 RESID 14 (I): N 128.270 128.270 128.096 0.174 RESID 14 (I): HA 5.200 5.200 5.000 0.201 RESID 14 (I): C 174.098 174.098 174.591 -0.493 RESID 14 (I): CA 60.304 60.304 59.647 0.658 RESID 14 (I): CB 41.544 41.544 41.067 0.477 RESID 14 (I): H 8.841 8.841 8.720 0.121 RESID 15 (Y): N 125.475 125.475 128.726 -3.251 RESID 15 (Y): HA 5.109 5.109 5.049 0.060 RESID 15 (Y): C 173.023 173.023 174.004 -0.981 RESID 15 (Y): CA 55.886 55.886 55.678 0.208 RESID 15 (Y): CB 42.813 42.813 40.371 2.442 RESID 15 (Y): H 8.023 8.023 9.128 -1.105 RESID 16 (I): N 128.262 128.262 129.461 -1.199 RESID 16 (I): HA 4.367 4.367 3.984 0.383 RESID 16 (I): C 173.895 173.895 174.629 -0.734 RESID 16 (I): CA 59.688 59.688 61.600 -1.912 RESID 16 (I): CB 36.912 36.912 38.017 -1.105 RESID 16 (I): H 8.708 8.708 8.440 0.268 RESID 17 (N): N 126.842 126.842 125.502 1.340 RESID 17 (N): HA 4.661 4.661 4.588 0.073 RESID 17 (N): C 174.171 174.171 174.496 -0.325 RESID 17 (N): CA 52.887 52.887 51.803 1.084 RESID 17 (N): CB 42.944 42.944 41.123 1.821 RESID 17 (N): H 8.974 8.974 8.381 0.593 RESID 18 (G): N 113.508 113.508 112.954 0.554 RESID 18 (G): C 172.529 172.529 173.372 -0.843 RESID 18 (G): CA 45.185 45.185 44.642 0.543 RESID 18 (G): H 8.727 8.727 8.026 0.701 RESID 19 (Y): N 121.021 121.021 121.648 -0.627 RESID 19 (Y): HA 4.450 4.450 4.457 -0.007 RESID 19 (Y): C 176.147 176.147 175.378 0.769 RESID 19 (Y): CA 58.982 58.982 58.291 0.691 RESID 19 (Y): CB 38.701 38.701 38.505 0.195 RESID 19 (Y): H 8.651 8.651 8.224 0.427 RESID 20 (T): N 117.677 117.677 116.255 1.422 RESID 20 (T): HA 4.279 4.279 4.605 -0.326 RESID 20 (T): C 171.803 171.803 173.684 -1.881 RESID 20 (T): CA 59.986 59.986 60.399 -0.413 RESID 20 (T): CB 73.362 73.362 70.704 2.658 RESID 20 (T): H 7.242 7.242 8.131 -0.889 RESID 21 (K): N 120.592 120.592 124.392 -3.800 RESID 21 (K): HA 4.047 4.047 4.680 -0.633 RESID 21 (K): CA 54.030 54.030 52.874 1.156 RESID 21 (K): CB 34.826 34.826 32.550 2.276 RESID 21 (K): H 7.718 7.718 8.489 -0.771 RESID 22 (P): HA 4.590 4.590 4.444 0.146 RESID 22 (P): C 175.043 175.043 176.850 -1.807 RESID 22 (P): CA 62.948 62.948 62.406 0.542 RESID 22 (P): CB 34.540 34.540 32.522 2.018 RESID 23 (G): N 105.352 105.352 106.512 -1.160 RESID 23 (G): C 172.762 172.762 175.788 -3.026 RESID 23 (G): CA 44.880 44.880 44.681 0.199 RESID 23 (G): H 8.356 8.356 8.351 0.005 RESID 24 (R): N 119.274 119.274 121.904 -2.630 RESID 24 (R): HA 3.275 3.275 3.613 -0.338 RESID 24 (R): C 176.263 176.263 177.976 -1.713 RESID 24 (R): CA 59.920 59.920 58.697 1.223 RESID 24 (R): CB 30.331 30.331 29.604 0.727 RESID 24 (R): H 7.813 7.813 8.722 -0.909 RESID 25 (L): N 116.403 116.403 115.749 0.654 RESID 25 (L): HA 3.690 3.690 4.248 -0.558 RESID 25 (L): C 179.562 179.562 178.876 0.686 RESID 25 (L): CA 58.391 58.391 57.339 1.052 RESID 25 (L): CB 40.844 40.844 40.708 0.136 RESID 25 (L): H 8.156 8.156 7.949 0.207 RESID 26 (Q): N 118.294 118.294 118.945 -0.651 RESID 26 (Q): HA 3.966 3.966 4.256 -0.290 RESID 26 (Q): C 179.358 179.358 178.553 0.805 RESID 26 (Q): CA 59.322 59.322 57.872 1.450 RESID 26 (Q): CB 28.057 28.057 28.389 -0.332 RESID 26 (Q): H 7.423 7.423 7.566 -0.143 RESID 27 (L): N 119.419 119.419 120.146 -0.727 RESID 27 (L): HA 3.928 3.928 3.658 0.270 RESID 27 (L): C 178.777 178.777 178.862 -0.085 RESID 27 (L): CA 58.024 58.024 58.457 -0.433 RESID 27 (L): CB 41.890 41.890 41.543 0.347 RESID 27 (L): H 8.127 8.127 7.748 0.379 RESID 28 (H): N 118.332 118.332 117.254 1.078 RESID 28 (H): HA 3.742 3.742 3.834 -0.092 RESID 28 (H): C 177.121 177.121 177.960 -0.839 RESID 28 (H): CA 57.798 57.798 59.401 -1.603 RESID 28 (H): CB 29.441 29.441 29.073 0.368 RESID 28 (H): H 8.727 8.727 7.827 0.900 RESID 29 (E): N 116.699 116.699 119.648 -2.949 RESID 29 (E): HA 3.978 3.978 4.058 -0.080 RESID 29 (E): C 178.951 178.951 179.044 -0.093 RESID 29 (E): CA 59.276 59.276 59.184 0.092 RESID 29 (E): CB 29.684 29.684 29.665 0.019 RESID 29 (E): H 7.518 7.518 7.754 -0.236 RESID 30 (M): N 118.090 118.090 118.381 -0.291 RESID 30 (M): HA 4.055 4.055 4.293 -0.238 RESID 30 (M): C 177.992 177.992 178.953 -0.961 RESID 30 (M): CA 60.040 60.040 57.427 2.613 RESID 30 (M): CB 34.522 34.522 31.686 2.836 RESID 30 (M): H 7.766 7.766 7.958 -0.192 RESID 31 (I): N 118.458 118.458 120.328 -1.870 RESID 31 (I): HA 3.252 3.252 3.080 0.172 RESID 31 (I): C 178.007 178.007 178.477 -0.470 RESID 31 (I): CA 64.891 64.891 65.609 -0.718 RESID 31 (I): CB 38.182 38.182 37.271 0.911 RESID 31 (I): H 8.337 8.337 8.012 0.325 RESID 32 (V): N 117.878 117.878 120.389 -2.511 RESID 32 (V): HA 4.003 4.003 4.131 -0.128 RESID 32 (V): C 180.884 180.884 179.106 1.778 RESID 32 (V): CA 65.376 65.376 65.948 -0.572 RESID 32 (V): CB 31.997 31.997 31.933 0.064 RESID 32 (V): H 7.888 7.888 7.629 0.259 RESID 33 (L): N 123.609 123.609 118.565 5.044 RESID 33 (L): HA 4.073 4.073 4.084 -0.011 RESID 33 (L): C 177.498 177.498 177.541 -0.043 RESID 33 (L): CA 57.662 57.662 57.156 0.506 RESID 33 (L): CB 42.290 42.290 41.076 1.214 RESID 33 (L): H 8.281 8.281 8.279 0.002 RESID 34 (H): N 113.272 113.272 114.596 -1.324 RESID 34 (H): HA 4.715 4.715 4.907 -0.192 RESID 34 (H): C 175.464 175.464 175.681 -0.217 RESID 34 (H): CA 56.396 56.396 55.300 1.096 RESID 34 (H): CB 29.768 29.768 29.729 0.039 RESID 34 (H): H 7.319 7.319 7.527 -0.208 RESID 35 (G): N 104.307 104.307 106.678 -2.371 RESID 35 (G): C 174.985 174.985 174.576 0.409 RESID 35 (G): CA 47.314 47.314 45.498 1.816 RESID 35 (G): H 7.392 7.392 8.021 -0.629 RESID 36 (G): N 108.630 108.630 107.510 1.120 RESID 36 (G): C 171.701 171.701 172.438 -0.737 RESID 36 (G): CA 44.392 44.392 43.448 0.944 RESID 36 (G): H 8.763 8.763 8.138 0.625 RESID 37 (K): N 115.119 115.119 119.995 -4.876 RESID 37 (K): HA 4.614 4.614 4.816 -0.202 RESID 37 (K): C 174.302 174.302 174.868 -0.566 RESID 37 (K): CA 54.319 54.319 54.769 -0.450 RESID 37 (K): CB 37.250 37.250 36.258 0.992 RESID 37 (K): H 7.406 7.406 8.046 -0.640 RESID 38 (F): N 117.196 117.196 118.928 -1.732 RESID 38 (F): HA 5.888 5.888 5.603 0.285 RESID 38 (F): C 173.604 173.604 174.035 -0.431 RESID 38 (F): CA 54.852 54.852 55.200 -0.347 RESID 38 (F): CB 43.379 43.379 41.690 1.689 RESID 38 (F): H 7.844 7.844 8.065 -0.221 RESID 39 (L): N 119.576 119.576 122.726 -3.150 RESID 39 (L): HA 4.604 4.604 4.853 -0.249 RESID 39 (L): CA 52.661 52.661 53.547 -0.886 RESID 39 (L): CB 45.901 45.901 45.077 0.824 RESID 39 (L): H 8.223 8.223 8.692 -0.469 RESID 40 (H): HA 4.639 4.639 4.444 0.195 RESID 40 (H): C 174.694 174.694 174.299 0.395 RESID 40 (H): CA 58.670 58.670 57.959 0.711 RESID 40 (H): CB 31.890 31.890 30.355 1.535 RESID 41 (Y): N 115.005 115.005 117.388 -2.383 RESID 41 (Y): HA 4.660 4.660 4.402 0.258 RESID 41 (Y): C 173.023 173.023 172.716 0.307 RESID 41 (Y): CA 55.898 55.898 57.759 -1.861 RESID 41 (Y): CB 40.313 40.313 39.558 0.755 RESID 41 (Y): H 7.363 7.363 7.200 0.163 RESID 42 (L): N 121.687 121.687 124.066 -2.379 RESID 42 (L): HA 3.888 3.888 4.419 -0.531 RESID 42 (L): CA 54.041 54.041 54.384 -0.343 RESID 42 (L): CB 41.096 41.096 44.650 -3.554 RESID 42 (L): H 8.252 8.252 7.097 1.155 RESID 46 (K): HA 4.234 4.234 4.717 -0.483 RESID 46 (K): CA 56.885 56.885 56.537 0.348 RESID 46 (K): CB 32.542 32.542 31.120 1.422 RESID 47 (T): HA 4.168 4.168 4.390 -0.222 RESID 47 (T): C 174.186 174.186 173.978 0.208 RESID 47 (T): CA 62.706 62.706 62.823 -0.117 RESID 47 (T): CB 69.762 69.762 69.614 0.148 RESID 48 (V): N 123.218 123.218 121.211 2.007 RESID 48 (V): HA 3.843 3.843 4.148 -0.305 RESID 48 (V): C 174.985 174.985 176.281 -1.296 RESID 48 (V): CA 62.146 62.146 61.422 0.724 RESID 48 (V): CB 33.167 33.167 33.633 -0.466 RESID 48 (V): H 7.771 7.771 7.646 0.125 RESID 49 (T): N 116.982 116.982 117.438 -0.456 RESID 49 (T): HA 4.319 4.319 4.281 0.038 RESID 49 (T): C 176.118 176.118 174.135 1.983 RESID 49 (T): CA 62.831 62.831 62.529 0.302 RESID 49 (T): CB 69.114 69.114 69.942 -0.828 RESID 49 (T): H 9.798 9.798 8.313 1.485 RESID 50 (H): N 121.799 121.799 119.931 1.868 RESID 50 (H): HA 4.916 4.916 5.189 -0.273 RESID 50 (H): C 172.849 172.849 173.156 -0.307 RESID 50 (H): CA 56.654 56.654 54.863 1.791 RESID 50 (H): CB 34.649 34.649 32.956 1.693 RESID 50 (H): H 7.596 7.596 7.979 -0.383 RESID 51 (I): N 123.013 123.013 125.075 -2.062 RESID 51 (I): HA 4.980 4.980 4.664 0.316 RESID 51 (I): C 174.505 174.505 174.923 -0.418 RESID 51 (I): CA 58.967 58.967 60.386 -1.419 RESID 51 (I): CB 39.153 39.153 39.141 0.012 RESID 51 (I): H 8.996 8.996 8.154 0.842 RESID 52 (V): N 127.413 127.413 128.681 -1.268 RESID 52 (V): HA 5.302 5.302 4.915 0.387 RESID 52 (V): C 174.084 174.084 174.883 -0.799 RESID 52 (V): CA 59.207 59.207 61.080 -1.873 RESID 52 (V): CB 33.259 33.259 32.126 1.133 RESID 52 (V): H 8.821 8.821 8.439 0.382 RESID 53 (A): N 127.601 127.601 128.582 -0.981 RESID 53 (A): HA 4.622 4.622 5.292 -0.670 RESID 53 (A): C 174.680 174.680 176.393 -1.713 RESID 53 (A): CA 50.910 50.910 50.963 -0.053 RESID 53 (A): CB 23.160 23.160 22.605 0.555 RESID 53 (A): H 8.967 8.967 8.276 0.691 RESID 54 (S): N 113.005 113.005 116.756 -3.751 RESID 54 (S): HA 4.657 4.657 4.430 0.227 RESID 54 (S): C 174.229 174.229 174.123 0.106 RESID 54 (S): CA 59.671 59.671 60.147 -0.476 RESID 54 (S): CB 64.852 64.852 63.773 1.079 RESID 54 (S): H 9.303 9.303 8.885 0.418 RESID 55 (N): N 117.475 117.475 119.076 -1.601 RESID 55 (N): HA 4.601 4.601 4.956 -0.355 RESID 55 (N): C 173.052 173.052 173.433 -0.381 RESID 55 (N): CA 53.125 53.125 52.767 0.358 RESID 55 (N): CB 40.610 40.610 39.990 0.620 RESID 55 (N): H 7.917 7.917 8.369 -0.452 RESID 56 (L): N 122.146 122.146 125.924 -3.778 RESID 56 (L): HA 4.800 4.800 4.669 0.131 RESID 56 (L): CA 51.905 51.905 51.593 0.312 RESID 56 (L): CB 44.592 44.592 42.464 2.128 RESID 56 (L): H 8.792 8.792 8.420 0.372 RESID 57 (P): HA 4.565 4.565 4.483 0.082 RESID 57 (P): CA 62.190 62.190 62.921 -0.731 RESID 57 (P): CB 32.499 32.499 32.583 -0.084 RESID 58 (L): HA 3.920 3.920 3.913 0.007 RESID 58 (L): C 178.806 178.806 178.673 0.133 RESID 58 (L): CA 59.172 59.172 58.489 0.683 RESID 58 (L): CB 41.589 41.589 41.624 -0.035 RESID 59 (K): N 115.039 115.039 118.021 -2.982 RESID 59 (K): HA 3.972 3.972 3.968 0.004 RESID 59 (K): C 179.053 179.053 179.128 -0.075 RESID 59 (K): CA 59.524 59.524 59.070 0.454 RESID 59 (K): CB 32.411 32.411 31.465 0.946 RESID 59 (K): H 8.763 8.763 8.549 0.214 RESID 60 (K): N 116.433 116.433 118.005 -1.572 RESID 60 (K): HA 3.960 3.960 4.121 -0.161 RESID 60 (K): C 176.874 176.874 179.295 -2.421 RESID 60 (K): CA 55.721 55.721 58.369 -2.648 RESID 60 (K): CB 31.933 31.933 32.038 -0.105 RESID 60 (K): H 7.158 7.158 7.658 -0.500 RESID 61 (R): N 120.369 120.369 119.207 1.162 RESID 61 (R): HA 3.824 3.824 4.187 -0.363 RESID 61 (R): C 179.213 179.213 177.653 1.560 RESID 61 (R): CA 59.814 59.814 59.133 0.680 RESID 61 (R): CB 29.870 29.870 30.052 -0.182 RESID 61 (R): H 7.902 7.902 7.866 0.036 RESID 62 (I): N 117.956 117.956 117.451 0.505 RESID 62 (I): HA 3.808 3.808 3.795 0.013 RESID 62 (I): C 178.966 178.966 178.546 0.420 RESID 62 (I): CA 64.162 64.162 64.258 -0.096 RESID 62 (I): CB 38.019 38.019 37.786 0.233 RESID 62 (I): H 7.727 7.727 7.290 0.437 RESID 63 (E): N 121.877 121.877 120.500 1.377 RESID 63 (E): HA 3.950 3.950 4.067 -0.117 RESID 63 (E): C 178.792 178.792 178.564 0.228 RESID 63 (E): CA 59.302 59.302 59.240 0.062 RESID 63 (E): CB 29.822 29.822 29.389 0.433 RESID 63 (E): H 7.713 7.713 7.742 -0.029 RESID 64 (F): N 115.684 115.684 116.516 -0.832 RESID 64 (F): HA 5.078 5.078 5.024 0.054 RESID 64 (F): C 175.886 175.886 176.400 -0.514 RESID 64 (F): CA 53.859 53.859 55.050 -1.191 RESID 64 (F): CB 37.431 37.431 37.228 0.202 RESID 64 (F): H 8.077 8.077 7.918 0.159 RESID 65 (A): N 122.616 122.616 123.544 -0.928 RESID 65 (A): HA 4.164 4.164 4.388 -0.224 RESID 65 (A): C 178.356 178.356 177.758 0.598 RESID 65 (A): CA 55.421 55.421 53.725 1.696 RESID 65 (A): CB 19.243 19.243 18.725 0.518 RESID 65 (A): H 7.290 7.290 7.374 -0.084 RESID 66 (N): N 112.567 112.567 114.258 -1.691 RESID 66 (N): HA 4.605 4.605 4.518 0.087 RESID 66 (N): C 174.374 174.374 174.932 -0.558 RESID 66 (N): CA 53.354 53.354 54.538 -1.184 RESID 66 (N): CB 37.919 37.919 38.637 -0.718 RESID 66 (N): H 8.602 8.602 8.307 0.295 RESID 67 (Y): N 118.682 118.682 117.325 1.357 RESID 67 (Y): HA 4.528 4.528 4.437 0.091 RESID 67 (Y): C 175.072 175.072 175.397 -0.325 RESID 67 (Y): CA 56.641 56.641 56.827 -0.186 RESID 67 (Y): CB 40.822 40.822 40.458 0.364 RESID 67 (Y): H 7.873 7.873 7.521 0.352 RESID 68 (K): N 121.419 121.419 123.324 -1.905 RESID 68 (K): HA 3.800 3.800 4.501 -0.701 RESID 68 (K): C 174.491 174.491 175.483 -0.992 RESID 68 (K): CA 56.246 56.246 54.557 1.689 RESID 68 (K): CB 32.664 32.664 30.582 2.082 RESID 68 (K): H 7.771 7.771 8.333 -0.562 RESID 69 (V): N 126.113 126.113 126.607 -0.494 RESID 69 (V): HA 5.182 5.182 4.396 0.786 RESID 69 (V): C 176.365 176.365 175.813 0.552 RESID 69 (V): CA 60.879 60.879 63.236 -2.357 RESID 69 (V): CB 32.355 32.355 31.845 0.510 RESID 69 (V): H 8.384 8.384 8.133 0.251 RESID 70 (V): N 120.358 120.358 122.320 -1.962 RESID 70 (V): HA 5.377 5.377 5.189 0.188 RESID 70 (V): C 174.040 174.040 174.894 -0.854 RESID 70 (V): CA 57.849 57.849 58.669 -0.820 RESID 70 (V): CB 36.753 36.753 35.675 1.078 RESID 70 (V): H 9.390 9.390 8.768 0.622 RESID 71 (S): N 114.634 114.634 116.150 -1.516 RESID 71 (S): HA 5.630 5.630 5.457 0.173 RESID 71 (S): CA 60.584 60.584 55.685 4.899 RESID 71 (S): CB 60.367 60.367 62.837 -2.470 RESID 71 (S): H 8.354 8.354 8.183 0.171 RESID 72 (P): HA 4.136 4.136 4.313 -0.177 RESID 72 (P): C 177.193 177.193 177.606 -0.413 RESID 72 (P): CA 65.062 65.062 65.339 -0.277 RESID 72 (P): CB 32.339 32.339 31.841 0.498 RESID 73 (D): N 115.868 115.868 118.057 -2.189 RESID 73 (D): HA 4.202 4.202 4.269 -0.067 RESID 73 (D): C 175.450 175.450 177.570 -2.120 RESID 73 (D): CA 56.426 56.426 58.415 -1.989 RESID 73 (D): CB 39.355 39.355 39.749 -0.394 RESID 73 (D): H 8.427 8.427 8.543 -0.116 RESID 74 (W): N 121.252 121.252 121.343 -0.091 RESID 74 (W): HA 2.618 2.618 3.581 -0.963 RESID 74 (W): C 178.472 178.472 177.378 1.094 RESID 74 (W): CA 61.015 61.015 61.635 -0.620 RESID 74 (W): CB 28.730 28.730 29.346 -0.616 RESID 74 (W): H 7.833 7.833 7.415 0.418 RESID 75 (I): N 116.185 116.185 119.643 -3.458 RESID 75 (I): HA 3.244 3.244 3.711 -0.467 RESID 75 (I): C 176.728 176.728 178.128 -1.400 RESID 75 (I): CA 62.895 62.895 64.068 -1.173 RESID 75 (I): CB 37.221 37.221 37.823 -0.602 RESID 75 (I): H 6.969 6.969 7.356 -0.387 RESID 76 (V): N 117.042 117.042 119.816 -2.774 RESID 76 (V): HA 3.196 3.196 3.369 -0.173 RESID 76 (V): C 178.675 178.675 177.725 0.950 RESID 76 (V): CA 66.945 66.945 67.259 -0.314 RESID 76 (V): CB 32.645 32.645 31.403 1.242 RESID 76 (V): H 7.056 7.056 7.813 -0.757 RESID 77 (D): N 120.009 120.009 117.835 2.174 RESID 77 (D): HA 4.304 4.304 4.321 -0.017 RESID 77 (D): C 178.515 178.515 178.197 0.318 RESID 77 (D): CA 56.998 56.998 57.295 -0.297 RESID 77 (D): CB 38.850 38.850 41.061 -2.211 RESID 77 (D): H 9.171 9.171 7.916 1.255 RESID 78 (S): N 117.973 117.973 115.634 2.339 RESID 78 (S): HA 4.391 4.391 4.069 0.322 RESID 78 (S): C 175.290 175.290 176.430 -1.140 RESID 78 (S): CA 62.948 62.948 61.922 1.026 RESID 78 (S): CB 63.080 63.080 62.913 0.167 RESID 78 (S): H 7.056 7.056 7.529 -0.473 RESID 79 (V): N 119.889 119.889 122.222 -2.333 RESID 79 (V): HA 2.908 2.908 3.556 -0.648 RESID 79 (V): C 179.169 179.169 177.891 1.278 RESID 79 (V): CA 66.864 66.864 65.366 1.498 RESID 79 (V): CB 30.830 30.830 30.979 -0.149 RESID 79 (V): H 7.596 7.596 7.589 0.007 RESID 80 (K): N 121.062 121.062 119.053 2.009 RESID 80 (K): HA 3.890 3.890 4.058 -0.168 RESID 80 (K): C 178.806 178.806 178.527 0.279 RESID 80 (K): CA 59.779 59.779 58.882 0.897 RESID 80 (K): CB 32.331 32.331 32.433 -0.102 RESID 80 (K): H 7.946 7.946 7.567 0.379 RESID 81 (E): N 115.870 115.870 116.198 -0.328 RESID 81 (E): HA 4.128 4.128 4.314 -0.186 RESID 81 (E): C 174.912 174.912 176.399 -1.487 RESID 81 (E): CA 56.470 56.470 56.147 0.323 RESID 81 (E): CB 29.613 29.613 29.902 -0.289 RESID 81 (E): H 8.063 8.063 7.808 0.255 RESID 82 (A): N 122.380 122.380 120.573 1.807 RESID 82 (A): HA 3.708 3.708 3.936 -0.228 RESID 82 (A): C 175.711 175.711 175.878 -0.167 RESID 82 (A): CA 52.461 52.461 53.258 -0.797 RESID 82 (A): CB 16.581 16.581 17.131 -0.550 RESID 82 (A): H 7.931 7.931 7.825 0.106 RESID 83 (R): N 115.619 115.619 115.682 -0.063 RESID 83 (R): HA 4.190 4.190 4.614 -0.424 RESID 83 (R): C 172.050 172.050 174.150 -2.100 RESID 83 (R): CA 55.162 55.162 53.873 1.289 RESID 83 (R): CB 32.355 32.355 32.652 -0.297 RESID 83 (R): H 8.165 8.165 7.689 0.476 RESID 84 (L): N 120.648 120.648 122.540 -1.892 RESID 84 (L): HA 3.716 3.716 4.359 -0.643 RESID 84 (L): C 176.917 176.917 175.462 1.455 RESID 84 (L): CA 54.985 54.985 54.116 0.869 RESID 84 (L): CB 41.311 41.311 42.081 -0.770 RESID 84 (L): H 8.325 8.325 8.375 -0.050 RESID 85 (L): N 132.955 132.955 128.699 4.256 RESID 85 (L): HA 4.597 4.597 4.933 -0.336 RESID 85 (L): CA 53.648 53.648 51.227 2.421 RESID 85 (L): CB 40.363 40.363 43.249 -2.886 RESID 85 (L): H 7.946 7.946 8.379 -0.433 RESID 86 (P): HA 4.585 4.585 4.143 0.442 RESID 86 (P): C 178.835 178.835 177.451 1.384 RESID 86 (P): CA 63.775 63.775 62.829 0.946 RESID 86 (P): CB 31.549 31.549 30.970 0.579 RESID 87 (W): N 128.323 128.323 126.718 1.605 RESID 87 (W): HA 3.635 3.635 3.651 -0.016 RESID 87 (W): C 177.963 177.963 177.380 0.583 RESID 87 (W): CA 59.553 59.553 59.026 0.527 RESID 87 (W): CB 26.961 26.961 27.362 -0.401 RESID 87 (W): H 8.369 8.369 8.062 0.307 RESID 88 (Q): N 120.928 120.928 119.355 1.573 RESID 88 (Q): HA 2.905 2.905 3.964 -1.059 RESID 88 (Q): C 178.196 178.196 177.148 1.048 RESID 88 (Q): CA 59.922 59.922 57.913 2.009 RESID 88 (Q): CB 26.460 26.460 27.433 -0.973 RESID 88 (Q): H 8.354 8.354 7.969 0.385 RESID 89 (N): N 116.452 116.452 118.507 -2.055 RESID 89 (N): HA 4.299 4.299 4.368 -0.069 RESID 89 (N): C 174.752 174.752 175.859 -1.107 RESID 89 (N): CA 54.131 54.131 55.323 -1.192 RESID 89 (N): CB 37.361 37.361 38.509 -1.148 RESID 89 (N): H 7.304 7.304 7.716 -0.412 RESID 90 (Y): N 118.336 118.336 116.493 1.843 RESID 90 (Y): HA 4.614 4.614 4.559 0.055 RESID 90 (Y): C 174.534 174.534 174.986 -0.452 RESID 90 (Y): CA 57.534 57.534 57.405 0.129 RESID 90 (Y): CB 40.153 40.153 38.802 1.351 RESID 90 (Y): H 8.048 8.048 7.600 0.448 RESID 91 (S): N 114.053 114.053 117.834 -3.781 RESID 91 (S): HA 5.015 5.015 4.754 0.261 RESID 91 (S): C 176.205 176.205 175.676 0.529 RESID 91 (S): CA 58.037 58.037 59.111 -1.074 RESID 91 (S): CB 64.342 64.342 62.625 1.717 RESID 91 (S): H 7.012 7.012 7.696 -0.684 RESID 92 (L): N 126.106 126.106 129.285 -3.179 RESID 92 (L): HA 4.605 4.605 4.185 0.420 RESID 92 (L): C 177.687 177.687 178.423 -0.736 RESID 92 (L): CA 55.405 55.405 57.135 -1.730 RESID 92 (L): CB 42.887 42.887 41.489 1.398 RESID 92 (L): H 8.777 8.777 8.388 0.389 RESID 93 (T): N 112.458 112.458 112.136 0.322 RESID 93 (T): HA 4.489 4.489 4.175 0.314 RESID 93 (T): C 173.851 173.851 175.146 -1.295 RESID 93 (T): CA 61.318 61.318 63.259 -1.941 RESID 93 (T): CB 69.853 69.853 68.760 1.093 RESID 93 (T): H 8.252 8.252 7.770 0.482 N HA C CA CB H RESID 7 (K): ----- -0.116 1.433 -1.234 1.718 ----- RESID 8 (I): -2.108 0.016 0.526 1.248 1.325 -0.043 RESID 9 (F): -0.622 0.121 -2.303 0.662 0.258 0.694 RESID 10 (K): -2.049 -0.074 0.184 -1.184 0.102 -0.383 RESID 11 (N): 3.393 -0.448 0.824 1.958 -1.567 0.392 RESID 12 (C): -2.633 0.358 1.189 0.290 0.210 0.544 RESID 13 (V): 1.805 -0.456 -0.276 0.573 1.013 1.478 RESID 14 (I): 0.174 0.201 -0.493 0.658 0.477 0.121 RESID 15 (Y): -3.251 0.060 -0.981 0.208 2.442 -1.105 RESID 16 (I): -1.199 0.383 -0.734 -1.912 -1.105 0.268 RESID 17 (N): 1.340 0.073 -0.325 1.084 1.821 0.593 RESID 18 (G): 0.554 ----- -0.843 0.543 ----- 0.701 RESID 19 (Y): -0.627 -0.007 0.769 0.691 0.195 0.427 RESID 20 (T): 1.422 -0.326 -1.881 -0.413 2.658 -0.889 RESID 21 (K): -3.800 -0.633 ----- 1.156 2.276 -0.771 RESID 22 (P): ----- 0.146 -1.807 0.542 2.018 ----- RESID 23 (G): -1.160 ----- -3.026 0.199 ----- 0.005 RESID 24 (R): -2.630 -0.338 -1.713 1.223 0.727 -0.909 RESID 25 (L): 0.654 -0.558 0.686 1.052 0.136 0.207 RESID 26 (Q): -0.651 -0.290 0.805 1.450 -0.332 -0.143 RESID 27 (L): -0.727 0.270 -0.085 -0.433 0.347 0.379 RESID 28 (H): 1.078 -0.092 -0.839 -1.603 0.368 0.900 RESID 29 (E): -2.949 -0.080 -0.093 0.092 0.019 -0.236 RESID 30 (M): -0.291 -0.238 -0.961 2.613 2.836 -0.192 RESID 31 (I): -1.870 0.172 -0.470 -0.718 0.911 0.325 RESID 32 (V): -2.511 -0.128 1.778 -0.572 0.064 0.259 RESID 33 (L): 5.044 -0.011 -0.043 0.506 1.214 0.002 RESID 34 (H): -1.324 -0.192 -0.217 1.096 0.039 -0.208 RESID 35 (G): -2.371 ----- 0.409 1.816 ----- -0.629 RESID 36 (G): 1.120 ----- -0.737 0.944 ----- 0.625 RESID 37 (K): -4.876 -0.202 -0.566 -0.450 0.992 -0.640 RESID 38 (F): -1.732 0.285 -0.431 -0.347 1.689 -0.221 RESID 39 (L): -3.150 -0.249 ----- -0.886 0.824 -0.469 RESID 40 (H): ----- 0.195 0.395 0.711 1.535 ----- RESID 41 (Y): -2.383 0.258 0.307 -1.861 0.755 0.163 RESID 42 (L): -2.379 -0.531 ----- -0.343 -3.554 1.155 RESID 46 (K): ----- -0.483 ----- 0.348 1.422 ----- RESID 47 (T): ----- -0.222 0.208 -0.117 0.148 ----- RESID 48 (V): 2.007 -0.305 -1.296 0.724 -0.466 0.125 RESID 49 (T): -0.456 0.038 1.983 0.302 -0.828 1.485 RESID 50 (H): 1.868 -0.273 -0.307 1.791 1.693 -0.383 RESID 51 (I): -2.062 0.316 -0.418 -1.419 0.012 0.842 RESID 52 (V): -1.268 0.387 -0.799 -1.873 1.133 0.382 RESID 53 (A): -0.981 -0.670 -1.713 -0.053 0.555 0.691 RESID 54 (S): -3.751 0.227 0.106 -0.476 1.079 0.418 RESID 55 (N): -1.601 -0.355 -0.381 0.358 0.620 -0.452 RESID 56 (L): -3.778 0.131 ----- 0.312 2.128 0.372 RESID 57 (P): ----- 0.082 ----- -0.731 -0.084 ----- RESID 58 (L): ----- 0.007 0.133 0.683 -0.035 ----- RESID 59 (K): -2.982 0.004 -0.075 0.454 0.946 0.214 RESID 60 (K): -1.572 -0.161 -2.421 -2.648 -0.105 -0.500 RESID 61 (R): 1.162 -0.363 1.560 0.680 -0.182 0.036 RESID 62 (I): 0.505 0.013 0.420 -0.096 0.233 0.437 RESID 63 (E): 1.377 -0.117 0.228 0.062 0.433 -0.029 RESID 64 (F): -0.832 0.054 -0.514 -1.191 0.202 0.159 RESID 65 (A): -0.928 -0.224 0.598 1.696 0.518 -0.084 RESID 66 (N): -1.691 0.087 -0.558 -1.184 -0.718 0.295 RESID 67 (Y): 1.357 0.091 -0.325 -0.186 0.364 0.352 RESID 68 (K): -1.905 -0.701 -0.992 1.689 2.082 -0.562 RESID 69 (V): -0.494 0.786 0.552 -2.357 0.510 0.251 RESID 70 (V): -1.962 0.188 -0.854 -0.820 1.078 0.622 RESID 71 (S): -1.516 0.173 ----- 4.899 -2.470 0.171 RESID 72 (P): ----- -0.177 -0.413 -0.277 0.498 ----- RESID 73 (D): -2.189 -0.067 -2.120 -1.989 -0.394 -0.116 RESID 74 (W): -0.091 -0.963 1.094 -0.620 -0.616 0.418 RESID 75 (I): -3.458 -0.467 -1.400 -1.173 -0.602 -0.387 RESID 76 (V): -2.774 -0.173 0.950 -0.314 1.242 -0.757 RESID 77 (D): 2.174 -0.017 0.318 -0.297 -2.211 1.255 RESID 78 (S): 2.339 0.322 -1.140 1.026 0.167 -0.473 RESID 79 (V): -2.333 -0.648 1.278 1.498 -0.149 0.007 RESID 80 (K): 2.009 -0.168 0.279 0.897 -0.102 0.379 RESID 81 (E): -0.328 -0.186 -1.487 0.323 -0.289 0.255 RESID 82 (A): 1.807 -0.228 -0.167 -0.797 -0.550 0.106 RESID 83 (R): -0.063 -0.424 -2.100 1.289 -0.297 0.476 RESID 84 (L): -1.892 -0.643 1.455 0.869 -0.770 -0.050 RESID 85 (L): 4.256 -0.336 ----- 2.421 -2.886 -0.433 RESID 86 (P): ----- 0.442 1.384 0.946 0.579 ----- RESID 87 (W): 1.605 -0.016 0.583 0.527 -0.401 0.307 RESID 88 (Q): 1.573 -1.059 1.048 2.009 -0.973 0.385 RESID 89 (N): -2.055 -0.069 -1.107 -1.192 -1.148 -0.412 RESID 90 (Y): 1.843 0.055 -0.452 0.129 1.351 0.448 RESID 91 (S): -3.781 0.261 0.529 -1.074 1.717 -0.684 RESID 92 (L): -3.179 0.420 -0.736 -1.730 1.398 0.389 RESID 93 (T): 0.322 0.314 -1.295 -1.941 1.093 0.482 DATA CS_STAT_INFO N RMS: 2.179 ppm Count: 75 Average Difference: 0.726 +/- 2.069 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 89 Average Difference: 0.088 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 76 Average Difference: 0.235 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 85 Average Difference: -0.136 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 81 Average Difference: -0.383 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 75 Average Difference: -0.118 +/- 0.539 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.513 -0.731 RESID 4 (Q): CA 56.878 56.878 55.413 1.465 RESID 4 (Q): CB 29.441 29.441 29.526 -0.085 RESID 7 (K): HA 4.554 4.554 4.571 -0.017 RESID 7 (K): C 178.298 178.298 177.565 0.733 RESID 7 (K): CA 54.750 54.750 55.907 -1.157 RESID 7 (K): CB 32.593 32.593 32.525 0.068 RESID 8 (I): N 119.676 119.676 121.388 -1.712 RESID 8 (I): HA 3.584 3.584 3.630 -0.046 RESID 8 (I): C 177.164 177.164 176.686 0.478 RESID 8 (I): CA 65.912 65.912 64.177 1.734 RESID 8 (I): CB 38.974 38.974 37.591 1.383 RESID 8 (I): H 7.633 7.633 8.050 -0.417 RESID 9 (F): N 113.639 113.639 113.863 -0.224 RESID 9 (F): HA 4.912 4.912 4.702 0.210 RESID 9 (F): C 174.520 174.520 176.666 -2.146 RESID 9 (F): CA 57.039 57.039 56.527 0.512 RESID 9 (F): CB 37.714 37.714 38.315 -0.601 RESID 9 (F): H 8.403 8.403 7.773 0.630 RESID 10 (K): N 120.104 120.104 122.203 -2.099 RESID 10 (K): HA 4.143 4.143 4.264 -0.121 RESID 10 (K): C 177.600 177.600 177.499 0.101 RESID 10 (K): CA 58.508 58.508 58.799 -0.291 RESID 10 (K): CB 32.440 32.440 32.256 0.184 RESID 10 (K): H 7.328 7.328 7.698 -0.370 RESID 11 (N): N 116.960 116.960 114.312 2.648 RESID 11 (N): HA 4.545 4.545 4.846 -0.301 RESID 11 (N): C 175.566 175.566 174.679 0.887 RESID 11 (N): CA 55.479 55.479 52.994 2.485 RESID 11 (N): CB 37.528 37.528 38.842 -1.314 RESID 11 (N): H 8.984 8.984 8.600 0.384 RESID 12 (C): N 118.344 118.344 121.705 -3.361 RESID 12 (C): HA 5.126 5.126 4.669 0.457 RESID 12 (C): C 175.014 175.014 173.328 1.686 RESID 12 (C): CA 59.549 59.549 58.433 1.116 RESID 12 (C): CB 29.319 29.319 28.791 0.528 RESID 12 (C): H 8.460 8.460 7.862 0.598 RESID 13 (V): N 128.765 128.765 128.677 0.088 RESID 13 (V): HA 4.389 4.389 5.225 -0.836 RESID 13 (V): C 174.912 174.912 174.936 -0.024 RESID 13 (V): CA 62.294 62.294 60.958 1.336 RESID 13 (V): CB 33.468 33.468 33.460 0.008 RESID 13 (V): H 9.878 9.878 8.352 1.526 RESID 14 (I): N 128.270 128.270 126.768 1.502 RESID 14 (I): HA 5.200 5.200 5.122 0.078 RESID 14 (I): C 174.098 174.098 174.862 -0.764 RESID 14 (I): CA 60.304 60.304 59.915 0.389 RESID 14 (I): CB 41.544 41.544 40.974 0.570 RESID 14 (I): H 8.841 8.841 8.762 0.079 RESID 15 (Y): N 125.475 125.475 129.078 -3.603 RESID 15 (Y): HA 5.109 5.109 5.399 -0.290 RESID 15 (Y): C 173.023 173.023 173.873 -0.850 RESID 15 (Y): CA 55.886 55.886 55.441 0.445 RESID 15 (Y): CB 42.813 42.813 41.199 1.614 RESID 15 (Y): H 8.023 8.023 9.137 -1.114 RESID 16 (I): N 128.262 128.262 129.927 -1.665 RESID 16 (I): HA 4.367 4.367 4.166 0.201 RESID 16 (I): C 173.895 173.895 174.474 -0.579 RESID 16 (I): CA 59.688 59.688 60.560 -0.872 RESID 16 (I): CB 36.912 36.912 37.619 -0.707 RESID 16 (I): H 8.708 8.708 8.788 -0.080 RESID 17 (N): N 126.842 126.842 126.393 0.449 RESID 17 (N): HA 4.661 4.661 4.457 0.204 RESID 17 (N): C 174.171 174.171 174.995 -0.824 RESID 17 (N): CA 52.887 52.887 52.321 0.566 RESID 17 (N): CB 42.944 42.944 40.178 2.765 RESID 17 (N): H 8.974 8.974 8.076 0.898 RESID 18 (G): N 113.508 113.508 112.667 0.841 RESID 18 (G): C 172.529 172.529 173.444 -0.915 RESID 18 (G): CA 45.185 45.185 44.700 0.485 RESID 18 (G): H 8.727 8.727 8.285 0.442 RESID 19 (Y): N 121.021 121.021 122.651 -1.630 RESID 19 (Y): HA 4.450 4.450 4.693 -0.243 RESID 19 (Y): C 176.147 176.147 175.449 0.698 RESID 19 (Y): CA 58.982 58.982 57.752 1.230 RESID 19 (Y): CB 38.701 38.701 38.552 0.149 RESID 19 (Y): H 8.651 8.651 8.497 0.154 RESID 20 (T): N 117.677 117.677 114.750 2.927 RESID 20 (T): HA 4.279 4.279 4.524 -0.245 RESID 20 (T): C 171.803 171.803 172.965 -1.162 RESID 20 (T): CA 59.986 59.986 60.193 -0.207 RESID 20 (T): CB 73.362 73.362 71.293 2.070 RESID 20 (T): H 7.242 7.242 8.435 -1.193 RESID 21 (K): N 120.592 120.592 123.751 -3.159 RESID 21 (K): HA 4.047 4.047 4.794 -0.747 RESID 21 (K): CA 54.030 54.030 52.398 1.632 RESID 21 (K): CB 34.826 34.826 32.704 2.122 RESID 21 (K): H 7.718 7.718 8.463 -0.745 RESID 22 (P): HA 4.590 4.590 4.465 0.125 RESID 22 (P): C 175.043 175.043 176.941 -1.898 RESID 22 (P): CA 62.948 62.948 62.398 0.550 RESID 22 (P): CB 34.540 34.540 32.570 1.970 RESID 23 (G): N 105.352 105.352 106.543 -1.191 RESID 23 (G): C 172.762 172.762 175.949 -3.187 RESID 23 (G): CA 44.880 44.880 44.880 -0.000 RESID 23 (G): H 8.356 8.356 8.546 -0.190 RESID 24 (R): N 119.274 119.274 123.215 -3.941 RESID 24 (R): HA 3.275 3.275 3.692 -0.417 RESID 24 (R): C 176.263 176.263 178.252 -1.989 RESID 24 (R): CA 59.920 59.920 58.780 1.140 RESID 24 (R): CB 30.331 30.331 29.576 0.755 RESID 24 (R): H 7.813 7.813 8.759 -0.946 RESID 25 (L): N 116.403 116.403 116.055 0.348 RESID 25 (L): HA 3.690 3.690 4.346 -0.656 RESID 25 (L): C 179.562 179.562 178.914 0.648 RESID 25 (L): CA 58.391 58.391 57.537 0.854 RESID 25 (L): CB 40.844 40.844 40.855 -0.011 RESID 25 (L): H 8.156 8.156 8.000 0.156 RESID 26 (Q): N 118.294 118.294 119.124 -0.830 RESID 26 (Q): HA 3.966 3.966 4.213 -0.247 RESID 26 (Q): C 179.358 179.358 178.510 0.848 RESID 26 (Q): CA 59.322 59.322 57.940 1.382 RESID 26 (Q): CB 28.057 28.057 28.252 -0.195 RESID 26 (Q): H 7.423 7.423 7.623 -0.200 RESID 27 (L): N 119.419 119.419 119.596 -0.177 RESID 27 (L): HA 3.928 3.928 3.811 0.117 RESID 27 (L): C 178.777 178.777 179.189 -0.412 RESID 27 (L): CA 58.024 58.024 57.898 0.126 RESID 27 (L): CB 41.890 41.890 41.411 0.478 RESID 27 (L): H 8.127 8.127 7.713 0.414 RESID 28 (H): N 118.332 118.332 117.202 1.130 RESID 28 (H): HA 3.742 3.742 3.964 -0.222 RESID 28 (H): C 177.121 177.121 177.678 -0.557 RESID 28 (H): CA 57.798 57.798 59.929 -2.131 RESID 28 (H): CB 29.441 29.441 29.503 -0.062 RESID 28 (H): H 8.727 8.727 8.241 0.486 RESID 29 (E): N 116.699 116.699 119.988 -3.289 RESID 29 (E): HA 3.978 3.978 3.963 0.015 RESID 29 (E): C 178.951 178.951 178.873 0.078 RESID 29 (E): CA 59.276 59.276 59.136 0.140 RESID 29 (E): CB 29.684 29.684 29.540 0.144 RESID 29 (E): H 7.518 7.518 7.743 -0.225 RESID 30 (M): N 118.090 118.090 118.660 -0.570 RESID 30 (M): HA 4.055 4.055 4.180 -0.125 RESID 30 (M): C 177.992 177.992 178.945 -0.953 RESID 30 (M): CA 60.040 60.040 59.331 0.709 RESID 30 (M): CB 34.522 34.522 32.467 2.055 RESID 30 (M): H 7.766 7.766 7.890 -0.124 RESID 31 (I): N 118.458 118.458 119.714 -1.256 RESID 31 (I): HA 3.252 3.252 3.465 -0.213 RESID 31 (I): C 178.007 178.007 177.903 0.104 RESID 31 (I): CA 64.891 64.891 65.265 -0.374 RESID 31 (I): CB 38.182 38.182 37.493 0.689 RESID 31 (I): H 8.337 8.337 7.704 0.633 RESID 32 (V): N 117.878 117.878 120.429 -2.551 RESID 32 (V): HA 4.003 4.003 4.115 -0.112 RESID 32 (V): C 180.884 180.884 178.874 2.010 RESID 32 (V): CA 65.376 65.376 66.571 -1.195 RESID 32 (V): CB 31.997 31.997 31.713 0.284 RESID 32 (V): H 7.888 7.888 7.748 0.140 RESID 33 (L): N 123.609 123.609 118.022 5.587 RESID 33 (L): HA 4.073 4.073 4.040 0.033 RESID 33 (L): C 177.498 177.498 177.393 0.105 RESID 33 (L): CA 57.662 57.662 57.076 0.586 RESID 33 (L): CB 42.290 42.290 40.832 1.458 RESID 33 (L): H 8.281 8.281 7.772 0.509 RESID 34 (H): N 113.272 113.272 114.080 -0.808 RESID 34 (H): HA 4.715 4.715 4.922 -0.207 RESID 34 (H): C 175.464 175.464 175.863 -0.399 RESID 34 (H): CA 56.396 56.396 55.397 0.999 RESID 34 (H): CB 29.768 29.768 29.656 0.112 RESID 34 (H): H 7.319 7.319 7.589 -0.270 RESID 35 (G): N 104.307 104.307 106.858 -2.551 RESID 35 (G): C 174.985 174.985 175.302 -0.317 RESID 35 (G): CA 47.314 47.314 45.383 1.931 RESID 35 (G): H 7.392 7.392 7.978 -0.586 RESID 36 (G): N 108.630 108.630 109.109 -0.479 RESID 36 (G): C 171.701 171.701 173.024 -1.323 RESID 36 (G): CA 44.392 44.392 44.493 -0.101 RESID 36 (G): H 8.763 8.763 8.266 0.497 RESID 37 (K): N 115.119 115.119 121.849 -6.730 RESID 37 (K): HA 4.614 4.614 4.937 -0.323 RESID 37 (K): C 174.302 174.302 175.043 -0.741 RESID 37 (K): CA 54.319 54.319 53.808 0.511 RESID 37 (K): CB 37.250 37.250 36.109 1.141 RESID 37 (K): H 7.406 7.406 8.028 -0.622 RESID 38 (F): N 117.196 117.196 120.454 -3.258 RESID 38 (F): HA 5.888 5.888 5.589 0.299 RESID 38 (F): C 173.604 173.604 174.113 -0.509 RESID 38 (F): CA 54.852 54.852 54.902 -0.050 RESID 38 (F): CB 43.379 43.379 41.903 1.476 RESID 38 (F): H 7.844 7.844 8.257 -0.413 RESID 39 (L): N 119.576 119.576 122.854 -3.278 RESID 39 (L): HA 4.604 4.604 4.748 -0.144 RESID 39 (L): CA 52.661 52.661 53.463 -0.802 RESID 39 (L): CB 45.901 45.901 44.681 1.220 RESID 39 (L): H 8.223 8.223 8.569 -0.346 RESID 40 (H): HA 4.639 4.639 4.400 0.239 RESID 40 (H): C 174.694 174.694 174.630 0.064 RESID 40 (H): CA 58.670 58.670 57.765 0.905 RESID 40 (H): CB 31.890 31.890 30.367 1.523 RESID 41 (Y): N 115.005 115.005 113.122 1.883 RESID 41 (Y): HA 4.660 4.660 4.034 0.626 RESID 41 (Y): C 173.023 173.023 172.991 0.032 RESID 41 (Y): CA 55.898 55.898 56.154 -0.256 RESID 41 (Y): CB 40.313 40.313 39.928 0.385 RESID 41 (Y): H 7.363 7.363 6.873 0.490 RESID 42 (L): N 121.687 121.687 121.734 -0.047 RESID 42 (L): HA 3.888 3.888 4.404 -0.516 RESID 42 (L): CA 54.041 54.041 54.364 -0.323 RESID 42 (L): CB 41.096 41.096 43.404 -2.308 RESID 42 (L): H 8.252 8.252 8.140 0.112 RESID 46 (K): HA 4.234 4.234 4.654 -0.420 RESID 46 (K): CA 56.885 56.885 55.664 1.221 RESID 46 (K): CB 32.542 32.542 29.812 2.730 RESID 47 (T): HA 4.168 4.168 4.221 -0.053 RESID 47 (T): C 174.186 174.186 174.118 0.068 RESID 47 (T): CA 62.706 62.706 63.658 -0.952 RESID 47 (T): CB 69.762 69.762 69.352 0.410 RESID 48 (V): N 123.218 123.218 120.643 2.575 RESID 48 (V): HA 3.843 3.843 4.494 -0.651 RESID 48 (V): C 174.985 174.985 175.258 -0.273 RESID 48 (V): CA 62.146 62.146 59.741 2.405 RESID 48 (V): CB 33.167 33.167 33.858 -0.691 RESID 48 (V): H 7.771 7.771 7.355 0.416 RESID 49 (T): N 116.982 116.982 114.518 2.464 RESID 49 (T): HA 4.319 4.319 4.414 -0.095 RESID 49 (T): C 176.118 176.118 174.425 1.693 RESID 49 (T): CA 62.831 62.831 61.931 0.901 RESID 49 (T): CB 69.114 69.114 70.103 -0.989 RESID 49 (T): H 9.798 9.798 8.354 1.444 RESID 50 (H): N 121.799 121.799 120.514 1.285 RESID 50 (H): HA 4.916 4.916 5.389 -0.473 RESID 50 (H): C 172.849 172.849 173.367 -0.518 RESID 50 (H): CA 56.654 56.654 55.075 1.579 RESID 50 (H): CB 34.649 34.649 33.278 1.371 RESID 50 (H): H 7.596 7.596 8.225 -0.629 RESID 51 (I): N 123.013 123.013 124.273 -1.260 RESID 51 (I): HA 4.980 4.980 4.877 0.103 RESID 51 (I): C 174.505 174.505 175.123 -0.618 RESID 51 (I): CA 58.967 58.967 60.236 -1.269 RESID 51 (I): CB 39.153 39.153 40.093 -0.940 RESID 51 (I): H 8.996 8.996 8.427 0.569 RESID 52 (V): N 127.413 127.413 129.112 -1.699 RESID 52 (V): HA 5.302 5.302 4.688 0.614 RESID 52 (V): C 174.084 174.084 174.456 -0.372 RESID 52 (V): CA 59.207 59.207 61.507 -2.300 RESID 52 (V): CB 33.259 33.259 32.410 0.849 RESID 52 (V): H 8.821 8.821 8.544 0.277 RESID 53 (A): N 127.601 127.601 129.806 -2.205 RESID 53 (A): HA 4.622 4.622 5.010 -0.388 RESID 53 (A): C 174.680 174.680 175.762 -1.082 RESID 53 (A): CA 50.910 50.910 51.242 -0.333 RESID 53 (A): CB 23.160 23.160 22.762 0.399 RESID 53 (A): H 8.967 8.967 8.104 0.863 RESID 54 (S): N 113.005 113.005 117.424 -4.419 RESID 54 (S): HA 4.657 4.657 4.439 0.218 RESID 54 (S): C 174.229 174.229 174.769 -0.540 RESID 54 (S): CA 59.671 59.671 59.156 0.515 RESID 54 (S): CB 64.852 64.852 64.012 0.840 RESID 54 (S): H 9.303 9.303 8.636 0.667 RESID 55 (N): N 117.475 117.475 120.227 -2.752 RESID 55 (N): HA 4.601 4.601 4.923 -0.322 RESID 55 (N): C 173.052 173.052 173.255 -0.203 RESID 55 (N): CA 53.125 53.125 52.601 0.524 RESID 55 (N): CB 40.610 40.610 39.690 0.920 RESID 55 (N): H 7.917 7.917 8.405 -0.488 RESID 56 (L): N 122.146 122.146 126.220 -4.074 RESID 56 (L): HA 4.800 4.800 4.786 0.014 RESID 56 (L): CA 51.905 51.905 50.889 1.016 RESID 56 (L): CB 44.592 44.592 43.229 1.363 RESID 56 (L): H 8.792 8.792 8.440 0.352 RESID 57 (P): HA 4.565 4.565 4.537 0.028 RESID 57 (P): CA 62.190 62.190 62.490 -0.300 RESID 57 (P): CB 32.499 32.499 32.762 -0.263 RESID 58 (L): HA 3.920 3.920 3.957 -0.037 RESID 58 (L): C 178.806 178.806 179.006 -0.200 RESID 58 (L): CA 59.172 59.172 58.357 0.815 RESID 58 (L): CB 41.589 41.589 41.588 0.001 RESID 59 (K): N 115.039 115.039 119.312 -4.273 RESID 59 (K): HA 3.972 3.972 3.969 0.003 RESID 59 (K): C 179.053 179.053 178.499 0.554 RESID 59 (K): CA 59.524 59.524 58.659 0.865 RESID 59 (K): CB 32.411 32.411 31.648 0.763 RESID 59 (K): H 8.763 8.763 8.423 0.340 RESID 60 (K): N 116.433 116.433 118.652 -2.219 RESID 60 (K): HA 3.960 3.960 3.816 0.144 RESID 60 (K): C 176.874 176.874 179.245 -2.371 RESID 60 (K): CA 55.721 55.721 58.154 -2.433 RESID 60 (K): CB 31.933 31.933 31.719 0.214 RESID 60 (K): H 7.158 7.158 7.524 -0.366 RESID 61 (R): N 120.369 120.369 119.865 0.504 RESID 61 (R): HA 3.824 3.824 4.108 -0.284 RESID 61 (R): C 179.213 179.213 177.845 1.368 RESID 61 (R): CA 59.814 59.814 58.633 1.181 RESID 61 (R): CB 29.870 29.870 29.842 0.028 RESID 61 (R): H 7.902 7.902 7.894 0.008 RESID 62 (I): N 117.956 117.956 119.034 -1.078 RESID 62 (I): HA 3.808 3.808 3.775 0.033 RESID 62 (I): C 178.966 178.966 178.927 0.039 RESID 62 (I): CA 64.162 64.162 64.854 -0.692 RESID 62 (I): CB 38.019 38.019 37.655 0.364 RESID 62 (I): H 7.727 7.727 7.596 0.131 RESID 63 (E): N 121.877 121.877 120.358 1.519 RESID 63 (E): HA 3.950 3.950 3.996 -0.046 RESID 63 (E): C 178.792 178.792 178.113 0.679 RESID 63 (E): CA 59.302 59.302 58.855 0.447 RESID 63 (E): CB 29.822 29.822 29.221 0.601 RESID 63 (E): H 7.713 7.713 7.727 -0.014 RESID 64 (F): N 115.684 115.684 115.863 -0.179 RESID 64 (F): HA 5.078 5.078 4.750 0.328 RESID 64 (F): C 175.886 175.886 175.551 0.335 RESID 64 (F): CA 53.859 53.859 54.855 -0.996 RESID 64 (F): CB 37.431 37.431 37.631 -0.200 RESID 64 (F): H 8.077 8.077 7.813 0.264 RESID 65 (A): N 122.616 122.616 124.254 -1.638 RESID 65 (A): HA 4.164 4.164 4.177 -0.013 RESID 65 (A): C 178.356 178.356 178.904 -0.548 RESID 65 (A): CA 55.421 55.421 55.301 0.120 RESID 65 (A): CB 19.243 19.243 18.947 0.296 RESID 65 (A): H 7.290 7.290 7.515 -0.225 RESID 66 (N): N 112.567 112.567 115.344 -2.777 RESID 66 (N): HA 4.605 4.605 4.584 0.021 RESID 66 (N): C 174.374 174.374 175.364 -0.990 RESID 66 (N): CA 53.354 53.354 54.362 -1.008 RESID 66 (N): CB 37.919 37.919 38.981 -1.062 RESID 66 (N): H 8.602 8.602 8.615 -0.013 RESID 67 (Y): N 118.682 118.682 118.152 0.530 RESID 67 (Y): HA 4.528 4.528 4.362 0.166 RESID 67 (Y): C 175.072 175.072 176.158 -1.086 RESID 67 (Y): CA 56.641 56.641 58.405 -1.764 RESID 67 (Y): CB 40.822 40.822 38.678 2.144 RESID 67 (Y): H 7.873 7.873 8.012 -0.139 RESID 68 (K): N 121.419 121.419 124.430 -3.011 RESID 68 (K): HA 3.800 3.800 4.337 -0.537 RESID 68 (K): C 174.491 174.491 175.580 -1.089 RESID 68 (K): CA 56.246 56.246 54.560 1.686 RESID 68 (K): CB 32.664 32.664 29.990 2.674 RESID 68 (K): H 7.771 7.771 8.383 -0.612 RESID 69 (V): N 126.113 126.113 126.325 -0.212 RESID 69 (V): HA 5.182 5.182 4.510 0.672 RESID 69 (V): C 176.365 176.365 175.890 0.475 RESID 69 (V): CA 60.879 60.879 62.749 -1.870 RESID 69 (V): CB 32.355 32.355 31.043 1.312 RESID 69 (V): H 8.384 8.384 8.027 0.357 RESID 70 (V): N 120.358 120.358 121.035 -0.677 RESID 70 (V): HA 5.377 5.377 5.193 0.184 RESID 70 (V): C 174.040 174.040 175.158 -1.118 RESID 70 (V): CA 57.849 57.849 58.796 -0.947 RESID 70 (V): CB 36.753 36.753 35.709 1.044 RESID 70 (V): H 9.390 9.390 8.726 0.664 RESID 71 (S): N 114.634 114.634 116.356 -1.722 RESID 71 (S): HA 5.630 5.630 5.047 0.583 RESID 71 (S): CA 60.584 60.584 56.498 4.086 RESID 71 (S): CB 60.367 60.367 62.770 -2.403 RESID 71 (S): H 8.354 8.354 8.252 0.102 RESID 72 (P): HA 4.136 4.136 4.294 -0.158 RESID 72 (P): C 177.193 177.193 178.008 -0.815 RESID 72 (P): CA 65.062 65.062 65.471 -0.409 RESID 72 (P): CB 32.339 32.339 31.712 0.627 RESID 73 (D): N 115.868 115.868 117.499 -1.631 RESID 73 (D): HA 4.202 4.202 4.335 -0.133 RESID 73 (D): C 175.450 175.450 177.712 -2.262 RESID 73 (D): CA 56.426 56.426 58.132 -1.706 RESID 73 (D): CB 39.355 39.355 39.792 -0.437 RESID 73 (D): H 8.427 8.427 8.843 -0.416 RESID 74 (W): N 121.252 121.252 121.776 -0.524 RESID 74 (W): HA 2.618 2.618 3.584 -0.966 RESID 74 (W): C 178.472 178.472 177.279 1.193 RESID 74 (W): CA 61.015 61.015 61.630 -0.615 RESID 74 (W): CB 28.730 28.730 29.354 -0.624 RESID 74 (W): H 7.833 7.833 7.508 0.325 RESID 75 (I): N 116.185 116.185 118.875 -2.690 RESID 75 (I): HA 3.244 3.244 3.410 -0.166 RESID 75 (I): C 176.728 176.728 177.801 -1.073 RESID 75 (I): CA 62.895 62.895 64.481 -1.587 RESID 75 (I): CB 37.221 37.221 37.267 -0.046 RESID 75 (I): H 6.969 6.969 7.409 -0.440 RESID 76 (V): N 117.042 117.042 121.033 -3.991 RESID 76 (V): HA 3.196 3.196 3.500 -0.304 RESID 76 (V): C 178.675 178.675 178.288 0.387 RESID 76 (V): CA 66.945 66.945 66.581 0.364 RESID 76 (V): CB 32.645 32.645 31.524 1.121 RESID 76 (V): H 7.056 7.056 7.801 -0.745 RESID 77 (D): N 120.009 120.009 118.738 1.271 RESID 77 (D): HA 4.304 4.304 4.369 -0.065 RESID 77 (D): C 178.515 178.515 178.389 0.126 RESID 77 (D): CA 56.998 56.998 56.973 0.025 RESID 77 (D): CB 38.850 38.850 40.624 -1.774 RESID 77 (D): H 9.171 9.171 7.915 1.256 RESID 78 (S): N 117.973 117.973 116.390 1.583 RESID 78 (S): HA 4.391 4.391 4.197 0.194 RESID 78 (S): C 175.290 175.290 176.228 -0.938 RESID 78 (S): CA 62.948 62.948 62.070 0.878 RESID 78 (S): CB 63.080 63.080 62.926 0.154 RESID 78 (S): H 7.056 7.056 7.774 -0.718 RESID 79 (V): N 119.889 119.889 120.967 -1.078 RESID 79 (V): HA 2.908 2.908 3.503 -0.595 RESID 79 (V): C 179.169 179.169 177.254 1.915 RESID 79 (V): CA 66.864 66.864 65.731 1.133 RESID 79 (V): CB 30.830 30.830 31.463 -0.633 RESID 79 (V): H 7.596 7.596 7.536 0.060 RESID 80 (K): N 121.062 121.062 119.396 1.666 RESID 80 (K): HA 3.890 3.890 4.052 -0.162 RESID 80 (K): C 178.806 178.806 177.969 0.837 RESID 80 (K): CA 59.779 59.779 58.742 1.037 RESID 80 (K): CB 32.331 32.331 32.611 -0.280 RESID 80 (K): H 7.946 7.946 7.670 0.276 RESID 81 (E): N 115.870 115.870 116.193 -0.323 RESID 81 (E): HA 4.128 4.128 4.339 -0.211 RESID 81 (E): C 174.912 174.912 176.087 -1.175 RESID 81 (E): CA 56.470 56.470 55.640 0.830 RESID 81 (E): CB 29.613 29.613 29.854 -0.241 RESID 81 (E): H 8.063 8.063 7.781 0.282 RESID 82 (A): N 122.380 122.380 121.116 1.264 RESID 82 (A): HA 3.708 3.708 3.854 -0.146 RESID 82 (A): C 175.711 175.711 175.974 -0.263 RESID 82 (A): CA 52.461 52.461 53.254 -0.793 RESID 82 (A): CB 16.581 16.581 17.510 -0.929 RESID 82 (A): H 7.931 7.931 7.767 0.164 RESID 83 (R): N 115.619 115.619 114.362 1.257 RESID 83 (R): HA 4.190 4.190 4.527 -0.337 RESID 83 (R): C 172.050 172.050 173.332 -1.282 RESID 83 (R): CA 55.162 55.162 54.162 1.000 RESID 83 (R): CB 32.355 32.355 32.181 0.174 RESID 83 (R): H 8.165 8.165 7.864 0.301 RESID 84 (L): N 120.648 120.648 123.442 -2.794 RESID 84 (L): HA 3.716 3.716 4.159 -0.443 RESID 84 (L): C 176.917 176.917 175.557 1.360 RESID 84 (L): CA 54.985 54.985 54.761 0.224 RESID 84 (L): CB 41.311 41.311 41.880 -0.569 RESID 84 (L): H 8.325 8.325 8.378 -0.053 RESID 85 (L): N 132.955 132.955 129.163 3.792 RESID 85 (L): HA 4.597 4.597 4.985 -0.388 RESID 85 (L): CA 53.648 53.648 51.369 2.279 RESID 85 (L): CB 40.363 40.363 43.392 -3.030 RESID 85 (L): H 7.946 7.946 8.073 -0.127 RESID 86 (P): HA 4.585 4.585 4.436 0.149 RESID 86 (P): C 178.835 178.835 177.813 1.022 RESID 86 (P): CA 63.775 63.775 63.512 0.263 RESID 86 (P): CB 31.549 31.549 31.064 0.485 RESID 87 (W): N 128.323 128.323 126.125 2.198 RESID 87 (W): HA 3.635 3.635 3.565 0.070 RESID 87 (W): C 177.963 177.963 176.832 1.131 RESID 87 (W): CA 59.553 59.553 59.275 0.278 RESID 87 (W): CB 26.961 26.961 27.564 -0.603 RESID 87 (W): H 8.369 8.369 8.420 -0.051 RESID 88 (Q): N 120.928 120.928 117.635 3.293 RESID 88 (Q): HA 2.905 2.905 3.302 -0.397 RESID 88 (Q): C 178.196 178.196 177.432 0.764 RESID 88 (Q): CA 59.922 59.922 57.487 2.435 RESID 88 (Q): CB 26.460 26.460 27.053 -0.593 RESID 88 (Q): H 8.354 8.354 7.420 0.934 RESID 89 (N): N 116.452 116.452 116.906 -0.454 RESID 89 (N): HA 4.299 4.299 4.347 -0.048 RESID 89 (N): C 174.752 174.752 175.683 -0.931 RESID 89 (N): CA 54.131 54.131 54.290 -0.159 RESID 89 (N): CB 37.361 37.361 38.323 -0.962 RESID 89 (N): H 7.304 7.304 7.391 -0.087 RESID 90 (Y): N 118.336 118.336 116.180 2.156 RESID 90 (Y): HA 4.614 4.614 4.541 0.073 RESID 90 (Y): C 174.534 174.534 175.096 -0.562 RESID 90 (Y): CA 57.534 57.534 57.898 -0.364 RESID 90 (Y): CB 40.153 40.153 39.170 0.983 RESID 90 (Y): H 8.048 8.048 7.538 0.510 RESID 91 (S): N 114.053 114.053 116.914 -2.861 RESID 91 (S): HA 5.015 5.015 4.798 0.217 RESID 91 (S): C 176.205 176.205 174.902 1.303 RESID 91 (S): CA 58.037 58.037 57.742 0.295 RESID 91 (S): CB 64.342 64.342 62.526 1.816 RESID 91 (S): H 7.012 7.012 7.933 -0.921 RESID 92 (L): N 126.106 126.106 125.967 0.139 RESID 92 (L): HA 4.605 4.605 4.195 0.410 RESID 92 (L): C 177.687 177.687 178.485 -0.798 RESID 92 (L): CA 55.405 55.405 56.539 -1.134 RESID 92 (L): CB 42.887 42.887 41.410 1.477 RESID 92 (L): H 8.777 8.777 8.379 0.398 RESID 93 (T): N 112.458 112.458 112.095 0.363 RESID 93 (T): HA 4.489 4.489 4.197 0.292 RESID 93 (T): C 173.851 173.851 175.249 -1.398 RESID 93 (T): CA 61.318 61.318 64.237 -2.920 RESID 93 (T): CB 69.853 69.853 69.225 0.628 RESID 93 (T): H 8.252 8.252 7.878 0.374 N HA C CA CB H RESID 7 (K): ----- -0.017 0.733 -1.157 0.068 ----- RESID 8 (I): -1.712 -0.046 0.478 1.734 1.383 -0.417 RESID 9 (F): -0.224 0.210 -2.146 0.512 -0.601 0.630 RESID 10 (K): -2.099 -0.121 0.101 -0.291 0.184 -0.370 RESID 11 (N): 2.648 -0.301 0.887 2.485 -1.314 0.384 RESID 12 (C): -3.361 0.457 1.686 1.116 0.528 0.598 RESID 13 (V): 0.088 -0.836 -0.024 1.336 0.008 1.526 RESID 14 (I): 1.502 0.078 -0.764 0.389 0.570 0.079 RESID 15 (Y): -3.603 -0.290 -0.850 0.445 1.614 -1.114 RESID 16 (I): -1.665 0.201 -0.579 -0.872 -0.707 -0.080 RESID 17 (N): 0.449 0.204 -0.824 0.566 2.765 0.898 RESID 18 (G): 0.841 ----- -0.915 0.485 ----- 0.442 RESID 19 (Y): -1.630 -0.243 0.698 1.230 0.149 0.154 RESID 20 (T): 2.927 -0.245 -1.162 -0.207 2.070 -1.193 RESID 21 (K): -3.159 -0.747 ----- 1.632 2.122 -0.745 RESID 22 (P): ----- 0.125 -1.898 0.550 1.970 ----- RESID 23 (G): -1.191 ----- -3.187 -0.000 ----- -0.190 RESID 24 (R): -3.941 -0.417 -1.989 1.140 0.755 -0.946 RESID 25 (L): 0.348 -0.656 0.648 0.854 -0.011 0.156 RESID 26 (Q): -0.830 -0.247 0.848 1.382 -0.195 -0.200 RESID 27 (L): -0.177 0.117 -0.412 0.126 0.478 0.414 RESID 28 (H): 1.130 -0.222 -0.557 -2.131 -0.062 0.486 RESID 29 (E): -3.289 0.015 0.078 0.140 0.144 -0.225 RESID 30 (M): -0.570 -0.125 -0.953 0.709 2.055 -0.124 RESID 31 (I): -1.256 -0.213 0.104 -0.374 0.689 0.633 RESID 32 (V): -2.551 -0.112 2.010 -1.195 0.284 0.140 RESID 33 (L): 5.587 0.033 0.105 0.586 1.458 0.509 RESID 34 (H): -0.808 -0.207 -0.399 0.999 0.112 -0.270 RESID 35 (G): -2.551 ----- -0.317 1.931 ----- -0.586 RESID 36 (G): -0.479 ----- -1.323 -0.101 ----- 0.497 RESID 37 (K): -6.730 -0.323 -0.741 0.511 1.141 -0.622 RESID 38 (F): -3.258 0.299 -0.509 -0.050 1.476 -0.413 RESID 39 (L): -3.278 -0.144 ----- -0.802 1.220 -0.346 RESID 40 (H): ----- 0.239 0.064 0.905 1.523 ----- RESID 41 (Y): 1.883 0.626 0.032 -0.256 0.385 0.490 RESID 42 (L): -0.047 -0.516 ----- -0.323 -2.308 0.112 RESID 46 (K): ----- -0.420 ----- 1.221 2.730 ----- RESID 47 (T): ----- -0.053 0.068 -0.952 0.410 ----- RESID 48 (V): 2.575 -0.651 -0.273 2.405 -0.691 0.416 RESID 49 (T): 2.464 -0.095 1.693 0.901 -0.989 1.444 RESID 50 (H): 1.285 -0.473 -0.518 1.579 1.371 -0.629 RESID 51 (I): -1.260 0.103 -0.618 -1.269 -0.940 0.569 RESID 52 (V): -1.699 0.614 -0.372 -2.300 0.849 0.277 RESID 53 (A): -2.205 -0.388 -1.082 -0.333 0.399 0.863 RESID 54 (S): -4.419 0.218 -0.540 0.515 0.840 0.667 RESID 55 (N): -2.752 -0.322 -0.203 0.524 0.920 -0.488 RESID 56 (L): -4.074 0.014 ----- 1.016 1.363 0.352 RESID 57 (P): ----- 0.028 ----- -0.300 -0.263 ----- RESID 58 (L): ----- -0.037 -0.200 0.815 0.001 ----- RESID 59 (K): -4.273 0.003 0.554 0.865 0.763 0.340 RESID 60 (K): -2.219 0.144 -2.371 -2.433 0.214 -0.366 RESID 61 (R): 0.504 -0.284 1.368 1.181 0.028 0.008 RESID 62 (I): -1.078 0.033 0.039 -0.692 0.364 0.131 RESID 63 (E): 1.519 -0.046 0.679 0.447 0.601 -0.014 RESID 64 (F): -0.179 0.328 0.335 -0.996 -0.200 0.264 RESID 65 (A): -1.638 -0.013 -0.548 0.120 0.296 -0.225 RESID 66 (N): -2.777 0.021 -0.990 -1.008 -1.062 -0.013 RESID 67 (Y): 0.530 0.166 -1.086 -1.764 2.144 -0.139 RESID 68 (K): -3.011 -0.537 -1.089 1.686 2.674 -0.612 RESID 69 (V): -0.212 0.672 0.475 -1.870 1.312 0.357 RESID 70 (V): -0.677 0.184 -1.118 -0.947 1.044 0.664 RESID 71 (S): -1.722 0.583 ----- 4.086 -2.403 0.102 RESID 72 (P): ----- -0.158 -0.815 -0.409 0.627 ----- RESID 73 (D): -1.631 -0.133 -2.262 -1.706 -0.437 -0.416 RESID 74 (W): -0.524 -0.966 1.193 -0.615 -0.624 0.325 RESID 75 (I): -2.690 -0.166 -1.073 -1.587 -0.046 -0.440 RESID 76 (V): -3.991 -0.304 0.387 0.364 1.121 -0.745 RESID 77 (D): 1.271 -0.065 0.126 0.025 -1.774 1.256 RESID 78 (S): 1.583 0.194 -0.938 0.878 0.154 -0.718 RESID 79 (V): -1.078 -0.595 1.915 1.133 -0.633 0.060 RESID 80 (K): 1.666 -0.162 0.837 1.037 -0.280 0.276 RESID 81 (E): -0.323 -0.211 -1.175 0.830 -0.241 0.282 RESID 82 (A): 1.264 -0.146 -0.263 -0.793 -0.929 0.164 RESID 83 (R): 1.257 -0.337 -1.282 1.000 0.174 0.301 RESID 84 (L): -2.794 -0.443 1.360 0.224 -0.569 -0.053 RESID 85 (L): 3.792 -0.388 ----- 2.279 -3.030 -0.127 RESID 86 (P): ----- 0.149 1.022 0.263 0.485 ----- RESID 87 (W): 2.198 0.070 1.131 0.278 -0.603 -0.051 RESID 88 (Q): 3.293 -0.397 0.764 2.435 -0.593 0.934 RESID 89 (N): -0.454 -0.048 -0.931 -0.159 -0.962 -0.087 RESID 90 (Y): 2.156 0.073 -0.562 -0.364 0.983 0.510 RESID 91 (S): -2.861 0.217 1.303 0.295 1.816 -0.921 RESID 92 (L): 0.139 0.410 -0.798 -1.134 1.477 0.398 RESID 93 (T): 0.363 0.292 -1.398 -2.920 0.628 0.374 DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 75 Average Difference: 0.716 +/- 2.268 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 89 Average Difference: 0.079 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 76 Average Difference: 0.241 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 85 Average Difference: -0.227 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 81 Average Difference: -0.350 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 75 Average Difference: -0.075 +/- 0.555 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.520 -0.738 RESID 4 (Q): CA 56.878 56.878 55.833 1.045 RESID 4 (Q): CB 29.441 29.441 29.534 -0.093 RESID 7 (K): HA 4.554 4.554 4.527 0.027 RESID 7 (K): C 178.298 178.298 177.302 0.996 RESID 7 (K): CA 54.750 54.750 56.227 -1.477 RESID 7 (K): CB 32.593 32.593 32.079 0.514 RESID 8 (I): N 119.676 119.676 120.374 -0.698 RESID 8 (I): HA 3.584 3.584 3.598 -0.014 RESID 8 (I): C 177.164 177.164 176.415 0.749 RESID 8 (I): CA 65.912 65.912 64.198 1.714 RESID 8 (I): CB 38.974 38.974 38.111 0.863 RESID 8 (I): H 7.633 7.633 7.519 0.114 RESID 9 (F): N 113.639 113.639 114.836 -1.197 RESID 9 (F): HA 4.912 4.912 4.802 0.110 RESID 9 (F): C 174.520 174.520 177.373 -2.853 RESID 9 (F): CA 57.039 57.039 56.872 0.167 RESID 9 (F): CB 37.714 37.714 38.344 -0.630 RESID 9 (F): H 8.403 8.403 7.476 0.927 RESID 10 (K): N 120.104 120.104 122.642 -2.538 RESID 10 (K): HA 4.143 4.143 4.379 -0.236 RESID 10 (K): C 177.600 177.600 177.233 0.367 RESID 10 (K): CA 58.508 58.508 58.629 -0.121 RESID 10 (K): CB 32.440 32.440 32.189 0.251 RESID 10 (K): H 7.328 7.328 8.379 -1.051 RESID 11 (N): N 116.960 116.960 115.086 1.874 RESID 11 (N): HA 4.545 4.545 4.831 -0.286 RESID 11 (N): C 175.566 175.566 175.001 0.565 RESID 11 (N): CA 55.479 55.479 53.249 2.230 RESID 11 (N): CB 37.528 37.528 39.027 -1.499 RESID 11 (N): H 8.984 8.984 8.702 0.282 RESID 12 (C): N 118.344 118.344 120.043 -1.699 RESID 12 (C): HA 5.126 5.126 4.833 0.293 RESID 12 (C): C 175.014 175.014 173.403 1.611 RESID 12 (C): CA 59.549 59.549 58.834 0.715 RESID 12 (C): CB 29.319 29.319 30.345 -1.026 RESID 12 (C): H 8.460 8.460 7.892 0.568 RESID 13 (V): N 128.765 128.765 126.869 1.896 RESID 13 (V): HA 4.389 4.389 4.132 0.257 RESID 13 (V): C 174.912 174.912 174.536 0.376 RESID 13 (V): CA 62.294 62.294 62.378 -0.084 RESID 13 (V): CB 33.468 33.468 32.422 1.046 RESID 13 (V): H 9.878 9.878 8.951 0.927 RESID 14 (I): N 128.270 128.270 127.406 0.864 RESID 14 (I): HA 5.200 5.200 5.123 0.077 RESID 14 (I): C 174.098 174.098 175.030 -0.932 RESID 14 (I): CA 60.304 60.304 59.490 0.814 RESID 14 (I): CB 41.544 41.544 40.611 0.933 RESID 14 (I): H 8.841 8.841 8.316 0.525 RESID 15 (Y): N 125.475 125.475 129.336 -3.861 RESID 15 (Y): HA 5.109 5.109 5.225 -0.116 RESID 15 (Y): C 173.023 173.023 173.786 -0.763 RESID 15 (Y): CA 55.886 55.886 55.590 0.297 RESID 15 (Y): CB 42.813 42.813 40.385 2.428 RESID 15 (Y): H 8.023 8.023 9.072 -1.049 RESID 16 (I): N 128.262 128.262 129.709 -1.447 RESID 16 (I): HA 4.367 4.367 4.339 0.028 RESID 16 (I): C 173.895 173.895 174.191 -0.296 RESID 16 (I): CA 59.688 59.688 60.722 -1.034 RESID 16 (I): CB 36.912 36.912 38.844 -1.932 RESID 16 (I): H 8.708 8.708 8.500 0.208 RESID 17 (N): N 126.842 126.842 122.819 4.023 RESID 17 (N): HA 4.661 4.661 4.666 -0.005 RESID 17 (N): C 174.171 174.171 174.763 -0.592 RESID 17 (N): CA 52.887 52.887 51.715 1.171 RESID 17 (N): CB 42.944 42.944 41.291 1.653 RESID 17 (N): H 8.974 8.974 8.378 0.596 RESID 18 (G): N 113.508 113.508 113.376 0.132 RESID 18 (G): C 172.529 172.529 173.565 -1.036 RESID 18 (G): CA 45.185 45.185 45.784 -0.599 RESID 18 (G): H 8.727 8.727 8.612 0.115 RESID 19 (Y): N 121.021 121.021 122.775 -1.754 RESID 19 (Y): HA 4.450 4.450 4.807 -0.357 RESID 19 (Y): C 176.147 176.147 174.538 1.609 RESID 19 (Y): CA 58.982 58.982 56.766 2.216 RESID 19 (Y): CB 38.701 38.701 40.529 -1.828 RESID 19 (Y): H 8.651 8.651 8.323 0.328 RESID 20 (T): N 117.677 117.677 111.955 5.722 RESID 20 (T): HA 4.279 4.279 4.559 -0.280 RESID 20 (T): C 171.803 171.803 172.886 -1.083 RESID 20 (T): CA 59.986 59.986 60.580 -0.594 RESID 20 (T): CB 73.362 73.362 71.052 2.310 RESID 20 (T): H 7.242 7.242 8.345 -1.103 RESID 21 (K): N 120.592 120.592 124.427 -3.835 RESID 21 (K): HA 4.047 4.047 4.789 -0.742 RESID 21 (K): CA 54.030 54.030 52.867 1.163 RESID 21 (K): CB 34.826 34.826 33.035 1.791 RESID 21 (K): H 7.718 7.718 8.533 -0.815 RESID 22 (P): HA 4.590 4.590 4.490 0.100 RESID 22 (P): C 175.043 175.043 176.891 -1.848 RESID 22 (P): CA 62.948 62.948 62.411 0.537 RESID 22 (P): CB 34.540 34.540 32.616 1.924 RESID 23 (G): N 105.352 105.352 106.427 -1.075 RESID 23 (G): C 172.762 172.762 175.939 -3.177 RESID 23 (G): CA 44.880 44.880 45.031 -0.151 RESID 23 (G): H 8.356 8.356 8.555 -0.199 RESID 24 (R): N 119.274 119.274 123.557 -4.283 RESID 24 (R): HA 3.275 3.275 3.837 -0.562 RESID 24 (R): C 176.263 176.263 178.182 -1.919 RESID 24 (R): CA 59.920 59.920 58.752 1.168 RESID 24 (R): CB 30.331 30.331 29.633 0.698 RESID 24 (R): H 7.813 7.813 8.723 -0.910 RESID 25 (L): N 116.403 116.403 115.358 1.045 RESID 25 (L): HA 3.690 3.690 4.234 -0.544 RESID 25 (L): C 179.562 179.562 178.628 0.934 RESID 25 (L): CA 58.391 58.391 56.899 1.492 RESID 25 (L): CB 40.844 40.844 40.986 -0.142 RESID 25 (L): H 8.156 8.156 7.905 0.251 RESID 26 (Q): N 118.294 118.294 119.770 -1.476 RESID 26 (Q): HA 3.966 3.966 4.050 -0.084 RESID 26 (Q): C 179.358 179.358 178.489 0.869 RESID 26 (Q): CA 59.322 59.322 58.760 0.562 RESID 26 (Q): CB 28.057 28.057 28.744 -0.687 RESID 26 (Q): H 7.423 7.423 7.587 -0.164 RESID 27 (L): N 119.419 119.419 119.583 -0.164 RESID 27 (L): HA 3.928 3.928 3.788 0.140 RESID 27 (L): C 178.777 178.777 178.813 -0.036 RESID 27 (L): CA 58.024 58.024 58.241 -0.217 RESID 27 (L): CB 41.890 41.890 41.652 0.238 RESID 27 (L): H 8.127 8.127 7.805 0.322 RESID 28 (H): N 118.332 118.332 118.265 0.067 RESID 28 (H): HA 3.742 3.742 3.964 -0.222 RESID 28 (H): C 177.121 177.121 177.503 -0.382 RESID 28 (H): CA 57.798 57.798 59.727 -1.929 RESID 28 (H): CB 29.441 29.441 30.052 -0.611 RESID 28 (H): H 8.727 8.727 8.225 0.502 RESID 29 (E): N 116.699 116.699 118.742 -2.043 RESID 29 (E): HA 3.978 3.978 4.051 -0.073 RESID 29 (E): C 178.951 178.951 179.169 -0.218 RESID 29 (E): CA 59.276 59.276 58.944 0.332 RESID 29 (E): CB 29.684 29.684 29.289 0.395 RESID 29 (E): H 7.518 7.518 7.800 -0.282 RESID 30 (M): N 118.090 118.090 118.304 -0.214 RESID 30 (M): HA 4.055 4.055 4.234 -0.179 RESID 30 (M): C 177.992 177.992 179.124 -1.132 RESID 30 (M): CA 60.040 60.040 57.415 2.625 RESID 30 (M): CB 34.522 34.522 31.704 2.818 RESID 30 (M): H 7.766 7.766 8.094 -0.328 RESID 31 (I): N 118.458 118.458 119.619 -1.161 RESID 31 (I): HA 3.252 3.252 3.182 0.070 RESID 31 (I): C 178.007 178.007 178.208 -0.201 RESID 31 (I): CA 64.891 64.891 65.240 -0.349 RESID 31 (I): CB 38.182 38.182 37.398 0.784 RESID 31 (I): H 8.337 8.337 8.020 0.317 RESID 32 (V): N 117.878 117.878 120.749 -2.871 RESID 32 (V): HA 4.003 4.003 4.103 -0.100 RESID 32 (V): C 180.884 180.884 179.126 1.758 RESID 32 (V): CA 65.376 65.376 65.828 -0.452 RESID 32 (V): CB 31.997 31.997 31.232 0.765 RESID 32 (V): H 7.888 7.888 7.832 0.056 RESID 33 (L): N 123.609 123.609 117.861 5.748 RESID 33 (L): HA 4.073 4.073 4.110 -0.037 RESID 33 (L): C 177.498 177.498 177.922 -0.424 RESID 33 (L): CA 57.662 57.662 57.056 0.606 RESID 33 (L): CB 42.290 42.290 40.463 1.827 RESID 33 (L): H 8.281 8.281 8.204 0.077 RESID 34 (H): N 113.272 113.272 114.482 -1.210 RESID 34 (H): HA 4.715 4.715 4.763 -0.048 RESID 34 (H): C 175.464 175.464 175.272 0.192 RESID 34 (H): CA 56.396 56.396 54.986 1.410 RESID 34 (H): CB 29.768 29.768 29.364 0.404 RESID 34 (H): H 7.319 7.319 7.639 -0.320 RESID 35 (G): N 104.307 104.307 106.595 -2.288 RESID 35 (G): C 174.985 174.985 174.715 0.270 RESID 35 (G): CA 47.314 47.314 45.431 1.883 RESID 35 (G): H 7.392 7.392 8.015 -0.623 RESID 36 (G): N 108.630 108.630 108.137 0.493 RESID 36 (G): C 171.701 171.701 173.507 -1.806 RESID 36 (G): CA 44.392 44.392 44.054 0.338 RESID 36 (G): H 8.763 8.763 8.205 0.558 RESID 37 (K): N 115.119 115.119 120.504 -5.385 RESID 37 (K): HA 4.614 4.614 4.705 -0.091 RESID 37 (K): C 174.302 174.302 175.623 -1.321 RESID 37 (K): CA 54.319 54.319 54.814 -0.495 RESID 37 (K): CB 37.250 37.250 36.138 1.112 RESID 37 (K): H 7.406 7.406 8.066 -0.660 RESID 38 (F): N 117.196 117.196 116.432 0.764 RESID 38 (F): HA 5.888 5.888 5.774 0.114 RESID 38 (F): C 173.604 173.604 173.819 -0.215 RESID 38 (F): CA 54.852 54.852 55.288 -0.436 RESID 38 (F): CB 43.379 43.379 42.011 1.368 RESID 38 (F): H 7.844 7.844 7.873 -0.029 RESID 39 (L): N 119.576 119.576 121.645 -2.069 RESID 39 (L): HA 4.604 4.604 4.972 -0.368 RESID 39 (L): CA 52.661 52.661 53.646 -0.985 RESID 39 (L): CB 45.901 45.901 45.624 0.277 RESID 39 (L): H 8.223 8.223 8.717 -0.494 RESID 40 (H): HA 4.639 4.639 4.497 0.142 RESID 40 (H): C 174.694 174.694 174.067 0.627 RESID 40 (H): CA 58.670 58.670 57.866 0.804 RESID 40 (H): CB 31.890 31.890 30.426 1.464 RESID 41 (Y): N 115.005 115.005 117.675 -2.670 RESID 41 (Y): HA 4.660 4.660 4.117 0.543 RESID 41 (Y): C 173.023 173.023 173.085 -0.062 RESID 41 (Y): CA 55.898 55.898 57.603 -1.706 RESID 41 (Y): CB 40.313 40.313 39.872 0.441 RESID 41 (Y): H 7.363 7.363 7.111 0.252 RESID 42 (L): N 121.687 121.687 126.722 -5.035 RESID 42 (L): HA 3.888 3.888 4.178 -0.290 RESID 42 (L): CA 54.041 54.041 54.127 -0.086 RESID 42 (L): CB 41.096 41.096 43.803 -2.708 RESID 42 (L): H 8.252 8.252 6.798 1.454 RESID 46 (K): HA 4.234 4.234 4.525 -0.291 RESID 46 (K): CA 56.885 56.885 56.462 0.423 RESID 46 (K): CB 32.542 32.542 31.332 1.210 RESID 47 (T): HA 4.168 4.168 4.493 -0.325 RESID 47 (T): C 174.186 174.186 173.610 0.576 RESID 47 (T): CA 62.706 62.706 62.184 0.522 RESID 47 (T): CB 69.762 69.762 70.564 -0.802 RESID 48 (V): N 123.218 123.218 121.879 1.339 RESID 48 (V): HA 3.843 3.843 4.250 -0.407 RESID 48 (V): C 174.985 174.985 174.826 0.159 RESID 48 (V): CA 62.146 62.146 60.514 1.632 RESID 48 (V): CB 33.167 33.167 33.034 0.133 RESID 48 (V): H 7.771 7.771 7.476 0.295 RESID 49 (T): N 116.982 116.982 120.147 -3.165 RESID 49 (T): HA 4.319 4.319 4.523 -0.204 RESID 49 (T): C 176.118 176.118 173.700 2.418 RESID 49 (T): CA 62.831 62.831 61.028 1.803 RESID 49 (T): CB 69.114 69.114 69.938 -0.824 RESID 49 (T): H 9.798 9.798 8.276 1.522 RESID 50 (H): N 121.799 121.799 119.122 2.677 RESID 50 (H): HA 4.916 4.916 5.079 -0.163 RESID 50 (H): C 172.849 172.849 173.069 -0.220 RESID 50 (H): CA 56.654 56.654 54.662 1.992 RESID 50 (H): CB 34.649 34.649 33.155 1.494 RESID 50 (H): H 7.596 7.596 7.942 -0.346 RESID 51 (I): N 123.013 123.013 124.537 -1.524 RESID 51 (I): HA 4.980 4.980 4.864 0.116 RESID 51 (I): C 174.505 174.505 174.571 -0.066 RESID 51 (I): CA 58.967 58.967 59.983 -1.016 RESID 51 (I): CB 39.153 39.153 40.775 -1.622 RESID 51 (I): H 8.996 8.996 8.129 0.867 RESID 52 (V): N 127.413 127.413 126.917 0.496 RESID 52 (V): HA 5.302 5.302 5.113 0.189 RESID 52 (V): C 174.084 174.084 174.313 -0.229 RESID 52 (V): CA 59.207 59.207 60.759 -1.552 RESID 52 (V): CB 33.259 33.259 33.156 0.103 RESID 52 (V): H 8.821 8.821 8.447 0.374 RESID 53 (A): N 127.601 127.601 129.989 -2.388 RESID 53 (A): HA 4.622 4.622 5.449 -0.827 RESID 53 (A): C 174.680 174.680 176.198 -1.518 RESID 53 (A): CA 50.910 50.910 50.166 0.744 RESID 53 (A): CB 23.160 23.160 22.858 0.302 RESID 53 (A): H 8.967 8.967 8.182 0.785 RESID 54 (S): N 113.005 113.005 116.508 -3.503 RESID 54 (S): HA 4.657 4.657 4.479 0.178 RESID 54 (S): C 174.229 174.229 174.289 -0.060 RESID 54 (S): CA 59.671 59.671 59.914 -0.243 RESID 54 (S): CB 64.852 64.852 63.902 0.950 RESID 54 (S): H 9.303 9.303 8.727 0.576 RESID 55 (N): N 117.475 117.475 119.011 -1.536 RESID 55 (N): HA 4.601 4.601 4.959 -0.358 RESID 55 (N): C 173.052 173.052 173.219 -0.167 RESID 55 (N): CA 53.125 53.125 52.728 0.397 RESID 55 (N): CB 40.610 40.610 40.147 0.463 RESID 55 (N): H 7.917 7.917 8.259 -0.342 RESID 56 (L): N 122.146 122.146 123.757 -1.611 RESID 56 (L): HA 4.800 4.800 4.875 -0.075 RESID 56 (L): CA 51.905 51.905 51.538 0.367 RESID 56 (L): CB 44.592 44.592 44.993 -0.401 RESID 56 (L): H 8.792 8.792 8.619 0.173 RESID 57 (P): HA 4.565 4.565 4.768 -0.203 RESID 57 (P): CA 62.190 62.190 62.236 -0.046 RESID 57 (P): CB 32.499 32.499 32.876 -0.377 RESID 58 (L): HA 3.920 3.920 3.917 0.003 RESID 58 (L): C 178.806 178.806 178.880 -0.074 RESID 58 (L): CA 59.172 59.172 59.158 0.014 RESID 58 (L): CB 41.589 41.589 41.491 0.098 RESID 59 (K): N 115.039 115.039 117.013 -1.974 RESID 59 (K): HA 3.972 3.972 3.998 -0.026 RESID 59 (K): C 179.053 179.053 178.906 0.147 RESID 59 (K): CA 59.524 59.524 58.809 0.714 RESID 59 (K): CB 32.411 32.411 31.403 1.008 RESID 59 (K): H 8.763 8.763 8.435 0.328 RESID 60 (K): N 116.433 116.433 119.724 -3.291 RESID 60 (K): HA 3.960 3.960 3.793 0.167 RESID 60 (K): C 176.874 176.874 178.923 -2.049 RESID 60 (K): CA 55.721 55.721 57.803 -2.082 RESID 60 (K): CB 31.933 31.933 31.745 0.188 RESID 60 (K): H 7.158 7.158 7.572 -0.414 RESID 61 (R): N 120.369 120.369 119.282 1.087 RESID 61 (R): HA 3.824 3.824 4.049 -0.225 RESID 61 (R): C 179.213 179.213 178.397 0.816 RESID 61 (R): CA 59.814 59.814 59.566 0.247 RESID 61 (R): CB 29.870 29.870 30.032 -0.161 RESID 61 (R): H 7.902 7.902 7.752 0.150 RESID 62 (I): N 117.956 117.956 118.695 -0.739 RESID 62 (I): HA 3.808 3.808 3.722 0.086 RESID 62 (I): C 178.966 178.966 178.802 0.164 RESID 62 (I): CA 64.162 64.162 64.630 -0.468 RESID 62 (I): CB 38.019 38.019 37.650 0.369 RESID 62 (I): H 7.727 7.727 7.480 0.247 RESID 63 (E): N 121.877 121.877 119.503 2.374 RESID 63 (E): HA 3.950 3.950 4.093 -0.143 RESID 63 (E): C 178.792 178.792 177.767 1.025 RESID 63 (E): CA 59.302 59.302 58.219 1.083 RESID 63 (E): CB 29.822 29.822 29.382 0.440 RESID 63 (E): H 7.713 7.713 7.774 -0.061 RESID 64 (F): N 115.684 115.684 116.989 -1.305 RESID 64 (F): HA 5.078 5.078 4.873 0.205 RESID 64 (F): C 175.886 175.886 174.812 1.074 RESID 64 (F): CA 53.859 53.859 54.898 -1.039 RESID 64 (F): CB 37.431 37.431 37.910 -0.478 RESID 64 (F): H 8.077 8.077 7.729 0.348 RESID 65 (A): N 122.616 122.616 122.497 0.119 RESID 65 (A): HA 4.164 4.164 4.172 -0.008 RESID 65 (A): C 178.356 178.356 177.968 0.388 RESID 65 (A): CA 55.421 55.421 54.395 1.026 RESID 65 (A): CB 19.243 19.243 18.809 0.434 RESID 65 (A): H 7.290 7.290 7.158 0.132 RESID 66 (N): N 112.567 112.567 115.799 -3.232 RESID 66 (N): HA 4.605 4.605 4.546 0.059 RESID 66 (N): C 174.374 174.374 174.318 0.056 RESID 66 (N): CA 53.354 53.354 53.864 -0.510 RESID 66 (N): CB 37.919 37.919 38.858 -0.939 RESID 66 (N): H 8.602 8.602 8.111 0.491 RESID 67 (Y): N 118.682 118.682 117.711 0.971 RESID 67 (Y): HA 4.528 4.528 4.444 0.084 RESID 67 (Y): C 175.072 175.072 175.156 -0.084 RESID 67 (Y): CA 56.641 56.641 56.020 0.621 RESID 67 (Y): CB 40.822 40.822 37.687 3.135 RESID 67 (Y): H 7.873 7.873 7.369 0.504 RESID 68 (K): N 121.419 121.419 125.069 -3.650 RESID 68 (K): HA 3.800 3.800 4.170 -0.370 RESID 68 (K): C 174.491 174.491 176.098 -1.607 RESID 68 (K): CA 56.246 56.246 55.560 0.686 RESID 68 (K): CB 32.664 32.664 29.961 2.703 RESID 68 (K): H 7.771 7.771 8.266 -0.495 RESID 69 (V): N 126.113 126.113 125.673 0.440 RESID 69 (V): HA 5.182 5.182 4.776 0.406 RESID 69 (V): C 176.365 176.365 175.758 0.607 RESID 69 (V): CA 60.879 60.879 62.382 -1.503 RESID 69 (V): CB 32.355 32.355 32.097 0.258 RESID 69 (V): H 8.384 8.384 8.110 0.274 RESID 70 (V): N 120.358 120.358 121.976 -1.618 RESID 70 (V): HA 5.377 5.377 5.184 0.193 RESID 70 (V): C 174.040 174.040 174.988 -0.948 RESID 70 (V): CA 57.849 57.849 58.731 -0.882 RESID 70 (V): CB 36.753 36.753 35.623 1.130 RESID 70 (V): H 9.390 9.390 9.098 0.292 RESID 71 (S): N 114.634 114.634 114.991 -0.357 RESID 71 (S): HA 5.630 5.630 5.522 0.108 RESID 71 (S): CA 60.584 60.584 55.862 4.722 RESID 71 (S): CB 60.367 60.367 63.132 -2.765 RESID 71 (S): H 8.354 8.354 8.254 0.100 RESID 72 (P): HA 4.136 4.136 4.336 -0.200 RESID 72 (P): C 177.193 177.193 177.773 -0.580 RESID 72 (P): CA 65.062 65.062 65.567 -0.506 RESID 72 (P): CB 32.339 32.339 31.655 0.684 RESID 73 (D): N 115.868 115.868 118.723 -2.855 RESID 73 (D): HA 4.202 4.202 4.334 -0.132 RESID 73 (D): C 175.450 175.450 177.820 -2.370 RESID 73 (D): CA 56.426 56.426 58.343 -1.917 RESID 73 (D): CB 39.355 39.355 39.975 -0.620 RESID 73 (D): H 8.427 8.427 8.468 -0.041 RESID 74 (W): N 121.252 121.252 121.258 -0.006 RESID 74 (W): HA 2.618 2.618 3.505 -0.887 RESID 74 (W): C 178.472 178.472 177.355 1.117 RESID 74 (W): CA 61.015 61.015 61.663 -0.648 RESID 74 (W): CB 28.730 28.730 29.340 -0.610 RESID 74 (W): H 7.833 7.833 7.551 0.282 RESID 75 (I): N 116.185 116.185 119.442 -3.257 RESID 75 (I): HA 3.244 3.244 3.839 -0.595 RESID 75 (I): C 176.728 176.728 178.151 -1.423 RESID 75 (I): CA 62.895 62.895 63.947 -1.052 RESID 75 (I): CB 37.221 37.221 37.934 -0.713 RESID 75 (I): H 6.969 6.969 7.407 -0.438 RESID 76 (V): N 117.042 117.042 120.063 -3.021 RESID 76 (V): HA 3.196 3.196 3.461 -0.265 RESID 76 (V): C 178.675 178.675 177.884 0.791 RESID 76 (V): CA 66.945 66.945 67.019 -0.074 RESID 76 (V): CB 32.645 32.645 30.810 1.835 RESID 76 (V): H 7.056 7.056 7.949 -0.893 RESID 77 (D): N 120.009 120.009 118.229 1.780 RESID 77 (D): HA 4.304 4.304 4.344 -0.040 RESID 77 (D): C 178.515 178.515 178.162 0.353 RESID 77 (D): CA 56.998 56.998 57.344 -0.346 RESID 77 (D): CB 38.850 38.850 41.016 -2.166 RESID 77 (D): H 9.171 9.171 7.966 1.205 RESID 78 (S): N 117.973 117.973 116.231 1.742 RESID 78 (S): HA 4.391 4.391 4.078 0.313 RESID 78 (S): C 175.290 175.290 176.721 -1.431 RESID 78 (S): CA 62.948 62.948 61.586 1.362 RESID 78 (S): CB 63.080 63.080 62.864 0.216 RESID 78 (S): H 7.056 7.056 7.474 -0.418 RESID 79 (V): N 119.889 119.889 121.969 -2.080 RESID 79 (V): HA 2.908 2.908 3.555 -0.647 RESID 79 (V): C 179.169 179.169 177.736 1.433 RESID 79 (V): CA 66.864 66.864 65.543 1.321 RESID 79 (V): CB 30.830 30.830 31.430 -0.600 RESID 79 (V): H 7.596 7.596 7.930 -0.334 RESID 80 (K): N 121.062 121.062 118.795 2.267 RESID 80 (K): HA 3.890 3.890 4.144 -0.254 RESID 80 (K): C 178.806 178.806 178.169 0.637 RESID 80 (K): CA 59.779 59.779 58.232 1.547 RESID 80 (K): CB 32.331 32.331 32.523 -0.192 RESID 80 (K): H 7.946 7.946 7.524 0.422 RESID 81 (E): N 115.870 115.870 115.997 -0.127 RESID 81 (E): HA 4.128 4.128 4.347 -0.219 RESID 81 (E): C 174.912 174.912 176.074 -1.162 RESID 81 (E): CA 56.470 56.470 55.694 0.776 RESID 81 (E): CB 29.613 29.613 30.045 -0.432 RESID 81 (E): H 8.063 8.063 7.921 0.142 RESID 82 (A): N 122.380 122.380 120.794 1.586 RESID 82 (A): HA 3.708 3.708 3.934 -0.226 RESID 82 (A): C 175.711 175.711 176.013 -0.302 RESID 82 (A): CA 52.461 52.461 53.322 -0.861 RESID 82 (A): CB 16.581 16.581 17.155 -0.574 RESID 82 (A): H 7.931 7.931 7.789 0.142 RESID 83 (R): N 115.619 115.619 115.147 0.472 RESID 83 (R): HA 4.190 4.190 4.690 -0.500 RESID 83 (R): C 172.050 172.050 173.408 -1.358 RESID 83 (R): CA 55.162 55.162 54.033 1.129 RESID 83 (R): CB 32.355 32.355 32.577 -0.222 RESID 83 (R): H 8.165 8.165 7.708 0.457 RESID 84 (L): N 120.648 120.648 121.059 -0.411 RESID 84 (L): HA 3.716 3.716 4.287 -0.571 RESID 84 (L): C 176.917 176.917 175.648 1.269 RESID 84 (L): CA 54.985 54.985 54.003 0.982 RESID 84 (L): CB 41.311 41.311 42.771 -1.460 RESID 84 (L): H 8.325 8.325 8.226 0.099 RESID 85 (L): N 132.955 132.955 126.201 6.754 RESID 85 (L): HA 4.597 4.597 4.927 -0.330 RESID 85 (L): CA 53.648 53.648 51.204 2.444 RESID 85 (L): CB 40.363 40.363 43.406 -3.043 RESID 85 (L): H 7.946 7.946 8.144 -0.198 RESID 86 (P): HA 4.585 4.585 4.220 0.365 RESID 86 (P): C 178.835 178.835 177.587 1.248 RESID 86 (P): CA 63.775 63.775 62.769 1.006 RESID 86 (P): CB 31.549 31.549 30.788 0.760 RESID 87 (W): N 128.323 128.323 127.236 1.087 RESID 87 (W): HA 3.635 3.635 3.870 -0.235 RESID 87 (W): C 177.963 177.963 177.507 0.456 RESID 87 (W): CA 59.553 59.553 59.301 0.252 RESID 87 (W): CB 26.961 26.961 27.766 -0.805 RESID 87 (W): H 8.369 8.369 8.215 0.154 RESID 88 (Q): N 120.928 120.928 118.670 2.258 RESID 88 (Q): HA 2.905 2.905 4.021 -1.116 RESID 88 (Q): C 178.196 178.196 177.483 0.713 RESID 88 (Q): CA 59.922 59.922 58.129 1.793 RESID 88 (Q): CB 26.460 26.460 27.383 -0.923 RESID 88 (Q): H 8.354 8.354 8.037 0.317 RESID 89 (N): N 116.452 116.452 117.949 -1.497 RESID 89 (N): HA 4.299 4.299 4.514 -0.215 RESID 89 (N): C 174.752 174.752 176.135 -1.383 RESID 89 (N): CA 54.131 54.131 54.785 -0.653 RESID 89 (N): CB 37.361 37.361 38.749 -1.388 RESID 89 (N): H 7.304 7.304 7.756 -0.452 RESID 90 (Y): N 118.336 118.336 115.540 2.796 RESID 90 (Y): HA 4.614 4.614 4.633 -0.019 RESID 90 (Y): C 174.534 174.534 175.068 -0.534 RESID 90 (Y): CA 57.534 57.534 56.610 0.924 RESID 90 (Y): CB 40.153 40.153 38.711 1.442 RESID 90 (Y): H 8.048 8.048 7.561 0.487 RESID 91 (S): N 114.053 114.053 116.420 -2.367 RESID 91 (S): HA 5.015 5.015 4.684 0.331 RESID 91 (S): C 176.205 176.205 175.825 0.380 RESID 91 (S): CA 58.037 58.037 58.520 -0.483 RESID 91 (S): CB 64.342 64.342 62.964 1.378 RESID 91 (S): H 7.012 7.012 7.441 -0.429 RESID 92 (L): N 126.106 126.106 128.860 -2.754 RESID 92 (L): HA 4.605 4.605 4.328 0.277 RESID 92 (L): C 177.687 177.687 178.163 -0.476 RESID 92 (L): CA 55.405 55.405 56.444 -1.039 RESID 92 (L): CB 42.887 42.887 41.873 1.014 RESID 92 (L): H 8.777 8.777 8.379 0.398 RESID 93 (T): N 112.458 112.458 108.499 3.959 RESID 93 (T): HA 4.489 4.489 4.198 0.291 RESID 93 (T): C 173.851 173.851 175.297 -1.446 RESID 93 (T): CA 61.318 61.318 63.879 -2.561 RESID 93 (T): CB 69.853 69.853 69.248 0.605 RESID 93 (T): H 8.252 8.252 7.880 0.372 N HA C CA CB H RESID 7 (K): ----- 0.027 0.996 -1.477 0.514 ----- RESID 8 (I): -0.698 -0.014 0.749 1.714 0.863 0.114 RESID 9 (F): -1.197 0.110 -2.853 0.167 -0.630 0.927 RESID 10 (K): -2.538 -0.236 0.367 -0.121 0.251 -1.051 RESID 11 (N): 1.874 -0.286 0.565 2.230 -1.499 0.282 RESID 12 (C): -1.699 0.293 1.611 0.715 -1.026 0.568 RESID 13 (V): 1.896 0.257 0.376 -0.084 1.046 0.927 RESID 14 (I): 0.864 0.077 -0.932 0.814 0.933 0.525 RESID 15 (Y): -3.861 -0.116 -0.763 0.297 2.428 -1.049 RESID 16 (I): -1.447 0.028 -0.296 -1.034 -1.932 0.208 RESID 17 (N): 4.023 -0.005 -0.592 1.171 1.653 0.596 RESID 18 (G): 0.132 ----- -1.036 -0.599 ----- 0.115 RESID 19 (Y): -1.754 -0.357 1.609 2.216 -1.828 0.328 RESID 20 (T): 5.722 -0.280 -1.083 -0.594 2.310 -1.103 RESID 21 (K): -3.835 -0.742 ----- 1.163 1.791 -0.815 RESID 22 (P): ----- 0.100 -1.848 0.537 1.924 ----- RESID 23 (G): -1.075 ----- -3.177 -0.151 ----- -0.199 RESID 24 (R): -4.283 -0.562 -1.919 1.168 0.698 -0.910 RESID 25 (L): 1.045 -0.544 0.934 1.492 -0.142 0.251 RESID 26 (Q): -1.476 -0.084 0.869 0.562 -0.687 -0.164 RESID 27 (L): -0.164 0.140 -0.036 -0.217 0.238 0.322 RESID 28 (H): 0.067 -0.222 -0.382 -1.929 -0.611 0.502 RESID 29 (E): -2.043 -0.073 -0.218 0.332 0.395 -0.282 RESID 30 (M): -0.214 -0.179 -1.132 2.625 2.818 -0.328 RESID 31 (I): -1.161 0.070 -0.201 -0.349 0.784 0.317 RESID 32 (V): -2.871 -0.100 1.758 -0.452 0.765 0.056 RESID 33 (L): 5.748 -0.037 -0.424 0.606 1.827 0.077 RESID 34 (H): -1.210 -0.048 0.192 1.410 0.404 -0.320 RESID 35 (G): -2.288 ----- 0.270 1.883 ----- -0.623 RESID 36 (G): 0.493 ----- -1.806 0.338 ----- 0.558 RESID 37 (K): -5.385 -0.091 -1.321 -0.495 1.112 -0.660 RESID 38 (F): 0.764 0.114 -0.215 -0.436 1.368 -0.029 RESID 39 (L): -2.069 -0.368 ----- -0.985 0.277 -0.494 RESID 40 (H): ----- 0.142 0.627 0.804 1.464 ----- RESID 41 (Y): -2.670 0.543 -0.062 -1.706 0.441 0.252 RESID 42 (L): -5.035 -0.290 ----- -0.086 -2.708 1.454 RESID 46 (K): ----- -0.291 ----- 0.423 1.210 ----- RESID 47 (T): ----- -0.325 0.576 0.522 -0.802 ----- RESID 48 (V): 1.339 -0.407 0.159 1.632 0.133 0.295 RESID 49 (T): -3.165 -0.204 2.418 1.803 -0.824 1.522 RESID 50 (H): 2.677 -0.163 -0.220 1.992 1.494 -0.346 RESID 51 (I): -1.524 0.116 -0.066 -1.016 -1.622 0.867 RESID 52 (V): 0.496 0.189 -0.229 -1.552 0.103 0.374 RESID 53 (A): -2.388 -0.827 -1.518 0.744 0.302 0.785 RESID 54 (S): -3.503 0.178 -0.060 -0.243 0.950 0.576 RESID 55 (N): -1.536 -0.358 -0.167 0.397 0.463 -0.342 RESID 56 (L): -1.611 -0.075 ----- 0.367 -0.401 0.173 RESID 57 (P): ----- -0.203 ----- -0.046 -0.377 ----- RESID 58 (L): ----- 0.003 -0.074 0.014 0.098 ----- RESID 59 (K): -1.974 -0.026 0.147 0.714 1.008 0.328 RESID 60 (K): -3.291 0.167 -2.049 -2.082 0.188 -0.414 RESID 61 (R): 1.087 -0.225 0.816 0.247 -0.161 0.150 RESID 62 (I): -0.739 0.086 0.164 -0.468 0.369 0.247 RESID 63 (E): 2.374 -0.143 1.025 1.083 0.440 -0.061 RESID 64 (F): -1.305 0.205 1.074 -1.039 -0.478 0.348 RESID 65 (A): 0.119 -0.008 0.388 1.026 0.434 0.132 RESID 66 (N): -3.232 0.059 0.056 -0.510 -0.939 0.491 RESID 67 (Y): 0.971 0.084 -0.084 0.621 3.135 0.504 RESID 68 (K): -3.650 -0.370 -1.607 0.686 2.703 -0.495 RESID 69 (V): 0.440 0.406 0.607 -1.503 0.258 0.274 RESID 70 (V): -1.618 0.193 -0.948 -0.882 1.130 0.292 RESID 71 (S): -0.357 0.108 ----- 4.722 -2.765 0.100 RESID 72 (P): ----- -0.200 -0.580 -0.506 0.684 ----- RESID 73 (D): -2.855 -0.132 -2.370 -1.917 -0.620 -0.041 RESID 74 (W): -0.006 -0.887 1.117 -0.648 -0.610 0.282 RESID 75 (I): -3.257 -0.595 -1.423 -1.052 -0.713 -0.438 RESID 76 (V): -3.021 -0.265 0.791 -0.074 1.835 -0.893 RESID 77 (D): 1.780 -0.040 0.353 -0.346 -2.166 1.205 RESID 78 (S): 1.742 0.313 -1.431 1.362 0.216 -0.418 RESID 79 (V): -2.080 -0.647 1.433 1.321 -0.600 -0.334 RESID 80 (K): 2.267 -0.254 0.637 1.547 -0.192 0.422 RESID 81 (E): -0.127 -0.219 -1.162 0.776 -0.432 0.142 RESID 82 (A): 1.586 -0.226 -0.302 -0.861 -0.574 0.142 RESID 83 (R): 0.472 -0.500 -1.358 1.129 -0.222 0.457 RESID 84 (L): -0.411 -0.571 1.269 0.982 -1.460 0.099 RESID 85 (L): 6.754 -0.330 ----- 2.444 -3.043 -0.198 RESID 86 (P): ----- 0.365 1.248 1.006 0.760 ----- RESID 87 (W): 1.087 -0.235 0.456 0.252 -0.805 0.154 RESID 88 (Q): 2.258 -1.116 0.713 1.793 -0.923 0.317 RESID 89 (N): -1.497 -0.215 -1.383 -0.653 -1.388 -0.452 RESID 90 (Y): 2.796 -0.019 -0.534 0.924 1.442 0.487 RESID 91 (S): -2.367 0.331 0.380 -0.483 1.378 -0.429 RESID 92 (L): -2.754 0.277 -0.476 -1.039 1.014 0.398 RESID 93 (T): 3.959 0.291 -1.446 -2.561 0.605 0.372 DATA CS_STAT_INFO N RMS: 2.527 ppm Count: 75 Average Difference: 0.539 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 89 Average Difference: 0.115 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 76 Average Difference: 0.171 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 85 Average Difference: -0.278 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 81 Average Difference: -0.190 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 75 Average Difference: -0.099 +/- 0.543 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.319 -0.537 RESID 4 (Q): CA 56.878 56.878 55.553 1.325 RESID 4 (Q): CB 29.441 29.441 28.236 1.205 RESID 7 (K): HA 4.554 4.554 4.460 0.094 RESID 7 (K): C 178.298 178.298 177.356 0.942 RESID 7 (K): CA 54.750 54.750 56.331 -1.581 RESID 7 (K): CB 32.593 32.593 30.276 2.317 RESID 8 (I): N 119.676 119.676 121.592 -1.916 RESID 8 (I): HA 3.584 3.584 3.589 -0.005 RESID 8 (I): C 177.164 177.164 176.298 0.866 RESID 8 (I): CA 65.912 65.912 64.171 1.741 RESID 8 (I): CB 38.974 38.974 37.553 1.421 RESID 8 (I): H 7.633 7.633 7.756 -0.123 RESID 9 (F): N 113.639 113.639 112.195 1.444 RESID 9 (F): HA 4.912 4.912 4.788 0.124 RESID 9 (F): C 174.520 174.520 175.647 -1.127 RESID 9 (F): CA 57.039 57.039 56.928 0.112 RESID 9 (F): CB 37.714 37.714 38.421 -0.707 RESID 9 (F): H 8.403 8.403 7.852 0.551 RESID 10 (K): N 120.104 120.104 122.263 -2.159 RESID 10 (K): HA 4.143 4.143 4.306 -0.163 RESID 10 (K): C 177.600 177.600 178.238 -0.638 RESID 10 (K): CA 58.508 58.508 58.645 -0.137 RESID 10 (K): CB 32.440 32.440 32.300 0.140 RESID 10 (K): H 7.328 7.328 7.426 -0.098 RESID 11 (N): N 116.960 116.960 115.076 1.884 RESID 11 (N): HA 4.545 4.545 4.683 -0.138 RESID 11 (N): C 175.566 175.566 175.324 0.242 RESID 11 (N): CA 55.479 55.479 53.909 1.570 RESID 11 (N): CB 37.528 37.528 39.561 -2.033 RESID 11 (N): H 8.984 8.984 8.872 0.112 RESID 12 (C): N 118.344 118.344 120.404 -2.060 RESID 12 (C): HA 5.126 5.126 4.666 0.460 RESID 12 (C): C 175.014 175.014 173.620 1.394 RESID 12 (C): CA 59.549 59.549 58.225 1.324 RESID 12 (C): CB 29.319 29.319 29.490 -0.171 RESID 12 (C): H 8.460 8.460 7.668 0.792 RESID 13 (V): N 128.765 128.765 125.423 3.342 RESID 13 (V): HA 4.389 4.389 4.557 -0.168 RESID 13 (V): C 174.912 174.912 174.825 0.087 RESID 13 (V): CA 62.294 62.294 61.769 0.525 RESID 13 (V): CB 33.468 33.468 32.829 0.639 RESID 13 (V): H 9.878 9.878 8.824 1.054 RESID 14 (I): N 128.270 128.270 126.576 1.694 RESID 14 (I): HA 5.200 5.200 5.293 -0.093 RESID 14 (I): C 174.098 174.098 175.495 -1.397 RESID 14 (I): CA 60.304 60.304 59.627 0.677 RESID 14 (I): CB 41.544 41.544 40.632 0.912 RESID 14 (I): H 8.841 8.841 8.554 0.287 RESID 15 (Y): N 125.475 125.475 129.679 -4.204 RESID 15 (Y): HA 5.109 5.109 5.491 -0.382 RESID 15 (Y): C 173.023 173.023 173.918 -0.895 RESID 15 (Y): CA 55.886 55.886 55.775 0.111 RESID 15 (Y): CB 42.813 42.813 41.058 1.755 RESID 15 (Y): H 8.023 8.023 8.741 -0.718 RESID 16 (I): N 128.262 128.262 128.277 -0.015 RESID 16 (I): HA 4.367 4.367 4.321 0.046 RESID 16 (I): C 173.895 173.895 174.370 -0.475 RESID 16 (I): CA 59.688 59.688 60.175 -0.487 RESID 16 (I): CB 36.912 36.912 39.135 -2.223 RESID 16 (I): H 8.708 8.708 8.424 0.284 RESID 17 (N): N 126.842 126.842 124.391 2.451 RESID 17 (N): HA 4.661 4.661 4.715 -0.054 RESID 17 (N): C 174.171 174.171 174.818 -0.647 RESID 17 (N): CA 52.887 52.887 52.074 0.813 RESID 17 (N): CB 42.944 42.944 41.839 1.105 RESID 17 (N): H 8.974 8.974 8.561 0.413 RESID 18 (G): N 113.508 113.508 111.946 1.562 RESID 18 (G): C 172.529 172.529 173.475 -0.946 RESID 18 (G): CA 45.185 45.185 45.098 0.087 RESID 18 (G): H 8.727 8.727 8.321 0.406 RESID 19 (Y): N 121.021 121.021 123.148 -2.127 RESID 19 (Y): HA 4.450 4.450 4.655 -0.205 RESID 19 (Y): C 176.147 176.147 175.078 1.069 RESID 19 (Y): CA 58.982 58.982 57.484 1.498 RESID 19 (Y): CB 38.701 38.701 38.548 0.153 RESID 19 (Y): H 8.651 8.651 8.470 0.181 RESID 20 (T): N 117.677 117.677 115.339 2.338 RESID 20 (T): HA 4.279 4.279 4.632 -0.353 RESID 20 (T): C 171.803 171.803 173.280 -1.477 RESID 20 (T): CA 59.986 59.986 60.515 -0.529 RESID 20 (T): CB 73.362 73.362 71.051 2.311 RESID 20 (T): H 7.242 7.242 8.404 -1.162 RESID 21 (K): N 120.592 120.592 124.746 -4.154 RESID 21 (K): HA 4.047 4.047 4.777 -0.730 RESID 21 (K): CA 54.030 54.030 52.402 1.628 RESID 21 (K): CB 34.826 34.826 32.630 2.196 RESID 21 (K): H 7.718 7.718 8.482 -0.764 RESID 22 (P): HA 4.590 4.590 4.487 0.103 RESID 22 (P): C 175.043 175.043 176.860 -1.817 RESID 22 (P): CA 62.948 62.948 62.519 0.429 RESID 22 (P): CB 34.540 34.540 32.818 1.722 RESID 23 (G): N 105.352 105.352 106.313 -0.961 RESID 23 (G): C 172.762 172.762 175.686 -2.924 RESID 23 (G): CA 44.880 44.880 44.787 0.093 RESID 23 (G): H 8.356 8.356 8.639 -0.283 RESID 24 (R): N 119.274 119.274 123.574 -4.300 RESID 24 (R): HA 3.275 3.275 3.650 -0.375 RESID 24 (R): C 176.263 176.263 178.073 -1.810 RESID 24 (R): CA 59.920 59.920 58.763 1.157 RESID 24 (R): CB 30.331 30.331 29.552 0.778 RESID 24 (R): H 7.813 7.813 8.759 -0.946 RESID 25 (L): N 116.403 116.403 116.411 -0.008 RESID 25 (L): HA 3.690 3.690 4.272 -0.582 RESID 25 (L): C 179.562 179.562 178.675 0.887 RESID 25 (L): CA 58.391 58.391 57.439 0.952 RESID 25 (L): CB 40.844 40.844 41.064 -0.220 RESID 25 (L): H 8.156 8.156 7.914 0.242 RESID 26 (Q): N 118.294 118.294 119.192 -0.898 RESID 26 (Q): HA 3.966 3.966 4.028 -0.062 RESID 26 (Q): C 179.358 179.358 178.553 0.805 RESID 26 (Q): CA 59.322 59.322 58.565 0.757 RESID 26 (Q): CB 28.057 28.057 28.724 -0.668 RESID 26 (Q): H 7.423 7.423 7.502 -0.079 RESID 27 (L): N 119.419 119.419 119.500 -0.081 RESID 27 (L): HA 3.928 3.928 3.805 0.123 RESID 27 (L): C 178.777 178.777 179.117 -0.340 RESID 27 (L): CA 58.024 58.024 57.870 0.154 RESID 27 (L): CB 41.890 41.890 41.547 0.343 RESID 27 (L): H 8.127 8.127 7.872 0.255 RESID 28 (H): N 118.332 118.332 117.418 0.914 RESID 28 (H): HA 3.742 3.742 3.992 -0.250 RESID 28 (H): C 177.121 177.121 177.814 -0.693 RESID 28 (H): CA 57.798 57.798 59.317 -1.519 RESID 28 (H): CB 29.441 29.441 29.454 -0.013 RESID 28 (H): H 8.727 8.727 7.825 0.902 RESID 29 (E): N 116.699 116.699 119.521 -2.822 RESID 29 (E): HA 3.978 3.978 3.988 -0.010 RESID 29 (E): C 178.951 178.951 178.869 0.082 RESID 29 (E): CA 59.276 59.276 58.917 0.359 RESID 29 (E): CB 29.684 29.684 29.041 0.643 RESID 29 (E): H 7.518 7.518 7.986 -0.468 RESID 30 (M): N 118.090 118.090 118.469 -0.379 RESID 30 (M): HA 4.055 4.055 4.020 0.035 RESID 30 (M): C 177.992 177.992 178.722 -0.730 RESID 30 (M): CA 60.040 60.040 59.029 1.011 RESID 30 (M): CB 34.522 34.522 32.325 2.197 RESID 30 (M): H 7.766 7.766 7.846 -0.080 RESID 31 (I): N 118.458 118.458 118.905 -0.447 RESID 31 (I): HA 3.252 3.252 3.252 -0.000 RESID 31 (I): C 178.007 178.007 177.956 0.051 RESID 31 (I): CA 64.891 64.891 64.998 -0.107 RESID 31 (I): CB 38.182 38.182 37.544 0.638 RESID 31 (I): H 8.337 8.337 7.348 0.989 RESID 32 (V): N 117.878 117.878 120.601 -2.723 RESID 32 (V): HA 4.003 4.003 4.154 -0.151 RESID 32 (V): C 180.884 180.884 178.806 2.078 RESID 32 (V): CA 65.376 65.376 66.405 -1.029 RESID 32 (V): CB 31.997 31.997 31.783 0.214 RESID 32 (V): H 7.888 7.888 7.973 -0.085 RESID 33 (L): N 123.609 123.609 118.668 4.941 RESID 33 (L): HA 4.073 4.073 4.163 -0.090 RESID 33 (L): C 177.498 177.498 177.519 -0.021 RESID 33 (L): CA 57.662 57.662 56.999 0.663 RESID 33 (L): CB 42.290 42.290 40.452 1.838 RESID 33 (L): H 8.281 8.281 8.091 0.190 RESID 34 (H): N 113.272 113.272 115.507 -2.235 RESID 34 (H): HA 4.715 4.715 4.787 -0.072 RESID 34 (H): C 175.464 175.464 175.239 0.225 RESID 34 (H): CA 56.396 56.396 55.180 1.216 RESID 34 (H): CB 29.768 29.768 29.538 0.230 RESID 34 (H): H 7.319 7.319 7.724 -0.405 RESID 35 (G): N 104.307 104.307 106.927 -2.620 RESID 35 (G): C 174.985 174.985 174.778 0.207 RESID 35 (G): CA 47.314 47.314 45.726 1.588 RESID 35 (G): H 7.392 7.392 7.985 -0.593 RESID 36 (G): N 108.630 108.630 107.739 0.891 RESID 36 (G): C 171.701 171.701 172.786 -1.085 RESID 36 (G): CA 44.392 44.392 43.878 0.514 RESID 36 (G): H 8.763 8.763 8.145 0.618 RESID 37 (K): N 115.119 115.119 121.611 -6.492 RESID 37 (K): HA 4.614 4.614 4.853 -0.239 RESID 37 (K): C 174.302 174.302 175.175 -0.873 RESID 37 (K): CA 54.319 54.319 53.889 0.430 RESID 37 (K): CB 37.250 37.250 35.872 1.378 RESID 37 (K): H 7.406 7.406 8.081 -0.675 RESID 38 (F): N 117.196 117.196 120.389 -3.193 RESID 38 (F): HA 5.888 5.888 5.307 0.581 RESID 38 (F): C 173.604 173.604 173.740 -0.136 RESID 38 (F): CA 54.852 54.852 55.064 -0.212 RESID 38 (F): CB 43.379 43.379 42.026 1.353 RESID 38 (F): H 7.844 7.844 8.055 -0.211 RESID 39 (L): N 119.576 119.576 122.059 -2.483 RESID 39 (L): HA 4.604 4.604 4.789 -0.185 RESID 39 (L): CA 52.661 52.661 52.564 0.097 RESID 39 (L): CB 45.901 45.901 45.948 -0.047 RESID 39 (L): H 8.223 8.223 8.675 -0.452 RESID 40 (H): HA 4.639 4.639 4.623 0.016 RESID 40 (H): C 174.694 174.694 174.539 0.155 RESID 40 (H): CA 58.670 58.670 57.180 1.490 RESID 40 (H): CB 31.890 31.890 30.673 1.217 RESID 41 (Y): N 115.005 115.005 116.617 -1.612 RESID 41 (Y): HA 4.660 4.660 4.456 0.204 RESID 41 (Y): C 173.023 173.023 173.868 -0.845 RESID 41 (Y): CA 55.898 55.898 57.112 -1.214 RESID 41 (Y): CB 40.313 40.313 40.778 -0.465 RESID 41 (Y): H 7.363 7.363 7.770 -0.407 RESID 42 (L): N 121.687 121.687 124.251 -2.564 RESID 42 (L): HA 3.888 3.888 4.268 -0.380 RESID 42 (L): CA 54.041 54.041 54.556 -0.514 RESID 42 (L): CB 41.096 41.096 39.440 1.656 RESID 42 (L): H 8.252 8.252 7.442 0.810 RESID 46 (K): HA 4.234 4.234 4.485 -0.251 RESID 46 (K): CA 56.885 56.885 57.102 -0.217 RESID 46 (K): CB 32.542 32.542 31.091 1.451 RESID 47 (T): HA 4.168 4.168 4.203 -0.035 RESID 47 (T): C 174.186 174.186 174.665 -0.479 RESID 47 (T): CA 62.706 62.706 63.876 -1.170 RESID 47 (T): CB 69.762 69.762 69.388 0.374 RESID 48 (V): N 123.218 123.218 119.762 3.456 RESID 48 (V): HA 3.843 3.843 3.990 -0.147 RESID 48 (V): C 174.985 174.985 175.280 -0.295 RESID 48 (V): CA 62.146 62.146 62.010 0.136 RESID 48 (V): CB 33.167 33.167 32.994 0.173 RESID 48 (V): H 7.771 7.771 7.769 0.002 RESID 49 (T): N 116.982 116.982 119.656 -2.674 RESID 49 (T): HA 4.319 4.319 4.575 -0.256 RESID 49 (T): C 176.118 176.118 173.999 2.119 RESID 49 (T): CA 62.831 62.831 61.539 1.292 RESID 49 (T): CB 69.114 69.114 70.132 -1.018 RESID 49 (T): H 9.798 9.798 8.268 1.530 RESID 50 (H): N 121.799 121.799 119.737 2.062 RESID 50 (H): HA 4.916 4.916 5.314 -0.398 RESID 50 (H): C 172.849 172.849 173.470 -0.621 RESID 50 (H): CA 56.654 56.654 54.041 2.614 RESID 50 (H): CB 34.649 34.649 33.445 1.204 RESID 50 (H): H 7.596 7.596 7.825 -0.229 RESID 51 (I): N 123.013 123.013 123.967 -0.954 RESID 51 (I): HA 4.980 4.980 5.079 -0.099 RESID 51 (I): C 174.505 174.505 174.788 -0.283 RESID 51 (I): CA 58.967 58.967 59.931 -0.964 RESID 51 (I): CB 39.153 39.153 41.088 -1.935 RESID 51 (I): H 8.996 8.996 8.195 0.801 RESID 52 (V): N 127.413 127.413 126.097 1.316 RESID 52 (V): HA 5.302 5.302 4.992 0.310 RESID 52 (V): C 174.084 174.084 174.274 -0.190 RESID 52 (V): CA 59.207 59.207 60.773 -1.566 RESID 52 (V): CB 33.259 33.259 33.074 0.185 RESID 52 (V): H 8.821 8.821 8.584 0.237 RESID 53 (A): N 127.601 127.601 129.324 -1.723 RESID 53 (A): HA 4.622 4.622 5.255 -0.633 RESID 53 (A): C 174.680 174.680 175.638 -0.958 RESID 53 (A): CA 50.910 50.910 51.021 -0.111 RESID 53 (A): CB 23.160 23.160 22.883 0.277 RESID 53 (A): H 8.967 8.967 8.605 0.362 RESID 54 (S): N 113.005 113.005 115.432 -2.427 RESID 54 (S): HA 4.657 4.657 4.604 0.053 RESID 54 (S): C 174.229 174.229 174.901 -0.672 RESID 54 (S): CA 59.671 59.671 59.110 0.561 RESID 54 (S): CB 64.852 64.852 64.022 0.830 RESID 54 (S): H 9.303 9.303 8.921 0.382 RESID 55 (N): N 117.475 117.475 120.896 -3.421 RESID 55 (N): HA 4.601 4.601 4.905 -0.304 RESID 55 (N): C 173.052 173.052 173.745 -0.693 RESID 55 (N): CA 53.125 53.125 52.829 0.296 RESID 55 (N): CB 40.610 40.610 38.721 1.889 RESID 55 (N): H 7.917 7.917 8.481 -0.564 RESID 56 (L): N 122.146 122.146 125.864 -3.718 RESID 56 (L): HA 4.800 4.800 4.817 -0.017 RESID 56 (L): CA 51.905 51.905 51.393 0.512 RESID 56 (L): CB 44.592 44.592 43.171 1.421 RESID 56 (L): H 8.792 8.792 8.265 0.527 RESID 57 (P): HA 4.565 4.565 4.494 0.071 RESID 57 (P): CA 62.190 62.190 62.901 -0.711 RESID 57 (P): CB 32.499 32.499 32.680 -0.181 RESID 58 (L): HA 3.920 3.920 3.912 0.008 RESID 58 (L): C 178.806 178.806 178.697 0.109 RESID 58 (L): CA 59.172 59.172 58.412 0.760 RESID 58 (L): CB 41.589 41.589 41.593 -0.004 RESID 59 (K): N 115.039 115.039 119.370 -4.331 RESID 59 (K): HA 3.972 3.972 3.991 -0.019 RESID 59 (K): C 179.053 179.053 178.942 0.111 RESID 59 (K): CA 59.524 59.524 59.327 0.197 RESID 59 (K): CB 32.411 32.411 31.679 0.732 RESID 59 (K): H 8.763 8.763 8.488 0.275 RESID 60 (K): N 116.433 116.433 117.967 -1.534 RESID 60 (K): HA 3.960 3.960 3.954 0.006 RESID 60 (K): C 176.874 176.874 179.271 -2.397 RESID 60 (K): CA 55.721 55.721 58.225 -2.504 RESID 60 (K): CB 31.933 31.933 32.052 -0.119 RESID 60 (K): H 7.158 7.158 7.510 -0.352 RESID 61 (R): N 120.369 120.369 119.795 0.574 RESID 61 (R): HA 3.824 3.824 4.222 -0.398 RESID 61 (R): C 179.213 179.213 178.043 1.170 RESID 61 (R): CA 59.814 59.814 59.390 0.424 RESID 61 (R): CB 29.870 29.870 30.249 -0.379 RESID 61 (R): H 7.902 7.902 7.963 -0.061 RESID 62 (I): N 117.956 117.956 118.480 -0.524 RESID 62 (I): HA 3.808 3.808 3.826 -0.018 RESID 62 (I): C 178.966 178.966 178.887 0.079 RESID 62 (I): CA 64.162 64.162 64.387 -0.225 RESID 62 (I): CB 38.019 38.019 37.825 0.194 RESID 62 (I): H 7.727 7.727 7.608 0.119 RESID 63 (E): N 121.877 121.877 121.075 0.802 RESID 63 (E): HA 3.950 3.950 4.006 -0.056 RESID 63 (E): C 178.792 178.792 177.952 0.840 RESID 63 (E): CA 59.302 59.302 58.981 0.321 RESID 63 (E): CB 29.822 29.822 29.593 0.229 RESID 63 (E): H 7.713 7.713 7.931 -0.218 RESID 64 (F): N 115.684 115.684 116.207 -0.523 RESID 64 (F): HA 5.078 5.078 4.752 0.326 RESID 64 (F): C 175.886 175.886 174.879 1.007 RESID 64 (F): CA 53.859 53.859 55.145 -1.286 RESID 64 (F): CB 37.431 37.431 38.094 -0.664 RESID 64 (F): H 8.077 8.077 7.749 0.328 RESID 65 (A): N 122.616 122.616 122.065 0.551 RESID 65 (A): HA 4.164 4.164 4.189 -0.025 RESID 65 (A): C 178.356 178.356 178.834 -0.478 RESID 65 (A): CA 55.421 55.421 54.260 1.161 RESID 65 (A): CB 19.243 19.243 19.242 0.001 RESID 65 (A): H 7.290 7.290 7.208 0.082 RESID 66 (N): N 112.567 112.567 115.707 -3.140 RESID 66 (N): HA 4.605 4.605 4.418 0.187 RESID 66 (N): C 174.374 174.374 175.324 -0.950 RESID 66 (N): CA 53.354 53.354 54.758 -1.404 RESID 66 (N): CB 37.919 37.919 38.577 -0.658 RESID 66 (N): H 8.602 8.602 8.404 0.198 RESID 67 (Y): N 118.682 118.682 117.143 1.539 RESID 67 (Y): HA 4.528 4.528 4.412 0.116 RESID 67 (Y): C 175.072 175.072 174.848 0.224 RESID 67 (Y): CA 56.641 56.641 57.459 -0.818 RESID 67 (Y): CB 40.822 40.822 40.115 0.707 RESID 67 (Y): H 7.873 7.873 7.079 0.794 RESID 68 (K): N 121.419 121.419 119.898 1.521 RESID 68 (K): HA 3.800 3.800 4.773 -0.973 RESID 68 (K): C 174.491 174.491 175.771 -1.280 RESID 68 (K): CA 56.246 56.246 54.262 1.984 RESID 68 (K): CB 32.664 32.664 32.538 0.126 RESID 68 (K): H 7.771 7.771 8.417 -0.646 RESID 69 (V): N 126.113 126.113 125.816 0.297 RESID 69 (V): HA 5.182 5.182 4.655 0.527 RESID 69 (V): C 176.365 176.365 176.261 0.104 RESID 69 (V): CA 60.879 60.879 62.893 -2.014 RESID 69 (V): CB 32.355 32.355 31.844 0.511 RESID 69 (V): H 8.384 8.384 8.371 0.013 RESID 70 (V): N 120.358 120.358 120.422 -0.064 RESID 70 (V): HA 5.377 5.377 5.132 0.245 RESID 70 (V): C 174.040 174.040 175.194 -1.154 RESID 70 (V): CA 57.849 57.849 58.522 -0.673 RESID 70 (V): CB 36.753 36.753 35.547 1.206 RESID 70 (V): H 9.390 9.390 9.166 0.224 RESID 71 (S): N 114.634 114.634 115.642 -1.008 RESID 71 (S): HA 5.630 5.630 5.599 0.031 RESID 71 (S): CA 60.584 60.584 55.937 4.647 RESID 71 (S): CB 60.367 60.367 62.767 -2.400 RESID 71 (S): H 8.354 8.354 8.252 0.102 RESID 72 (P): HA 4.136 4.136 4.266 -0.130 RESID 72 (P): C 177.193 177.193 177.756 -0.563 RESID 72 (P): CA 65.062 65.062 65.436 -0.374 RESID 72 (P): CB 32.339 32.339 31.642 0.697 RESID 73 (D): N 115.868 115.868 117.490 -1.622 RESID 73 (D): HA 4.202 4.202 4.349 -0.147 RESID 73 (D): C 175.450 175.450 177.701 -2.251 RESID 73 (D): CA 56.426 56.426 57.879 -1.453 RESID 73 (D): CB 39.355 39.355 39.985 -0.630 RESID 73 (D): H 8.427 8.427 8.634 -0.207 RESID 74 (W): N 121.252 121.252 122.291 -1.039 RESID 74 (W): HA 2.618 2.618 3.227 -0.609 RESID 74 (W): C 178.472 178.472 177.573 0.899 RESID 74 (W): CA 61.015 61.015 61.469 -0.454 RESID 74 (W): CB 28.730 28.730 29.060 -0.330 RESID 74 (W): H 7.833 7.833 7.590 0.243 RESID 75 (I): N 116.185 116.185 118.940 -2.755 RESID 75 (I): HA 3.244 3.244 3.562 -0.318 RESID 75 (I): C 176.728 176.728 177.822 -1.094 RESID 75 (I): CA 62.895 62.895 64.487 -1.592 RESID 75 (I): CB 37.221 37.221 37.581 -0.360 RESID 75 (I): H 6.969 6.969 7.419 -0.450 RESID 76 (V): N 117.042 117.042 121.054 -4.012 RESID 76 (V): HA 3.196 3.196 3.510 -0.314 RESID 76 (V): C 178.675 178.675 178.261 0.414 RESID 76 (V): CA 66.945 66.945 66.626 0.319 RESID 76 (V): CB 32.645 32.645 31.599 1.046 RESID 76 (V): H 7.056 7.056 7.985 -0.929 RESID 77 (D): N 120.009 120.009 118.677 1.332 RESID 77 (D): HA 4.304 4.304 4.407 -0.103 RESID 77 (D): C 178.515 178.515 178.377 0.138 RESID 77 (D): CA 56.998 56.998 56.967 0.031 RESID 77 (D): CB 38.850 38.850 40.800 -1.950 RESID 77 (D): H 9.171 9.171 7.936 1.235 RESID 78 (S): N 117.973 117.973 116.392 1.581 RESID 78 (S): HA 4.391 4.391 4.155 0.236 RESID 78 (S): C 175.290 175.290 176.260 -0.970 RESID 78 (S): CA 62.948 62.948 61.970 0.978 RESID 78 (S): CB 63.080 63.080 62.981 0.099 RESID 78 (S): H 7.056 7.056 7.624 -0.568 RESID 79 (V): N 119.889 119.889 121.216 -1.327 RESID 79 (V): HA 2.908 2.908 3.745 -0.837 RESID 79 (V): C 179.169 179.169 177.585 1.584 RESID 79 (V): CA 66.864 66.864 65.938 0.926 RESID 79 (V): CB 30.830 30.830 31.540 -0.710 RESID 79 (V): H 7.596 7.596 7.486 0.110 RESID 80 (K): N 121.062 121.062 119.544 1.518 RESID 80 (K): HA 3.890 3.890 4.047 -0.157 RESID 80 (K): C 178.806 178.806 178.572 0.234 RESID 80 (K): CA 59.779 59.779 58.996 0.783 RESID 80 (K): CB 32.331 32.331 32.422 -0.091 RESID 80 (K): H 7.946 7.946 7.688 0.258 RESID 81 (E): N 115.870 115.870 116.377 -0.507 RESID 81 (E): HA 4.128 4.128 4.309 -0.181 RESID 81 (E): C 174.912 174.912 176.703 -1.791 RESID 81 (E): CA 56.470 56.470 56.062 0.408 RESID 81 (E): CB 29.613 29.613 29.559 0.054 RESID 81 (E): H 8.063 8.063 7.910 0.153 RESID 82 (A): N 122.380 122.380 120.018 2.362 RESID 82 (A): HA 3.708 3.708 3.974 -0.266 RESID 82 (A): C 175.711 175.711 176.455 -0.744 RESID 82 (A): CA 52.461 52.461 53.114 -0.653 RESID 82 (A): CB 16.581 16.581 17.561 -0.980 RESID 82 (A): H 7.931 7.931 7.780 0.151 RESID 83 (R): N 115.619 115.619 115.081 0.538 RESID 83 (R): HA 4.190 4.190 4.660 -0.470 RESID 83 (R): C 172.050 172.050 173.642 -1.592 RESID 83 (R): CA 55.162 55.162 53.881 1.281 RESID 83 (R): CB 32.355 32.355 32.768 -0.413 RESID 83 (R): H 8.165 8.165 7.838 0.327 RESID 84 (L): N 120.648 120.648 122.398 -1.750 RESID 84 (L): HA 3.716 3.716 4.271 -0.555 RESID 84 (L): C 176.917 176.917 175.635 1.282 RESID 84 (L): CA 54.985 54.985 54.293 0.692 RESID 84 (L): CB 41.311 41.311 42.192 -0.881 RESID 84 (L): H 8.325 8.325 8.303 0.022 RESID 85 (L): N 132.955 132.955 128.953 4.002 RESID 85 (L): HA 4.597 4.597 5.029 -0.432 RESID 85 (L): CA 53.648 53.648 51.460 2.188 RESID 85 (L): CB 40.363 40.363 43.553 -3.190 RESID 85 (L): H 7.946 7.946 8.201 -0.255 RESID 86 (P): HA 4.585 4.585 4.533 0.052 RESID 86 (P): C 178.835 178.835 177.953 0.882 RESID 86 (P): CA 63.775 63.775 62.949 0.826 RESID 86 (P): CB 31.549 31.549 31.115 0.434 RESID 87 (W): N 128.323 128.323 126.481 1.842 RESID 87 (W): HA 3.635 3.635 3.558 0.077 RESID 87 (W): C 177.963 177.963 176.385 1.578 RESID 87 (W): CA 59.553 59.553 59.146 0.407 RESID 87 (W): CB 26.961 26.961 27.209 -0.248 RESID 87 (W): H 8.369 8.369 8.450 -0.081 RESID 88 (Q): N 120.928 120.928 116.534 4.394 RESID 88 (Q): HA 2.905 2.905 3.310 -0.405 RESID 88 (Q): C 178.196 178.196 177.601 0.595 RESID 88 (Q): CA 59.922 59.922 57.442 2.480 RESID 88 (Q): CB 26.460 26.460 27.348 -0.888 RESID 88 (Q): H 8.354 8.354 7.413 0.941 RESID 89 (N): N 116.452 116.452 117.551 -1.099 RESID 89 (N): HA 4.299 4.299 4.367 -0.068 RESID 89 (N): C 174.752 174.752 176.013 -1.261 RESID 89 (N): CA 54.131 54.131 54.810 -0.679 RESID 89 (N): CB 37.361 37.361 38.420 -1.059 RESID 89 (N): H 7.304 7.304 7.461 -0.157 RESID 90 (Y): N 118.336 118.336 115.305 3.031 RESID 90 (Y): HA 4.614 4.614 4.479 0.135 RESID 90 (Y): C 174.534 174.534 175.368 -0.834 RESID 90 (Y): CA 57.534 57.534 58.013 -0.479 RESID 90 (Y): CB 40.153 40.153 38.251 1.902 RESID 90 (Y): H 8.048 8.048 7.274 0.774 RESID 91 (S): N 114.053 114.053 115.010 -0.957 RESID 91 (S): HA 5.015 5.015 4.605 0.410 RESID 91 (S): C 176.205 176.205 175.122 1.083 RESID 91 (S): CA 58.037 58.037 58.603 -0.566 RESID 91 (S): CB 64.342 64.342 63.064 1.278 RESID 91 (S): H 7.012 7.012 7.334 -0.322 RESID 92 (L): N 126.106 126.106 127.832 -1.726 RESID 92 (L): HA 4.605 4.605 4.265 0.340 RESID 92 (L): C 177.687 177.687 178.053 -0.366 RESID 92 (L): CA 55.405 55.405 56.270 -0.865 RESID 92 (L): CB 42.887 42.887 42.029 0.858 RESID 92 (L): H 8.777 8.777 8.449 0.328 RESID 93 (T): N 112.458 112.458 111.890 0.568 RESID 93 (T): HA 4.489 4.489 4.255 0.234 RESID 93 (T): C 173.851 173.851 173.966 -0.115 RESID 93 (T): CA 61.318 61.318 62.692 -1.374 RESID 93 (T): CB 69.853 69.853 67.978 1.875 RESID 93 (T): H 8.252 8.252 7.806 0.446 N HA C CA CB H RESID 7 (K): ----- 0.094 0.942 -1.581 2.317 ----- RESID 8 (I): -1.916 -0.005 0.866 1.741 1.421 -0.123 RESID 9 (F): 1.444 0.124 -1.127 0.112 -0.707 0.551 RESID 10 (K): -2.159 -0.163 -0.638 -0.137 0.140 -0.098 RESID 11 (N): 1.884 -0.138 0.242 1.570 -2.033 0.112 RESID 12 (C): -2.060 0.460 1.394 1.324 -0.171 0.792 RESID 13 (V): 3.342 -0.168 0.087 0.525 0.639 1.054 RESID 14 (I): 1.694 -0.093 -1.397 0.677 0.912 0.287 RESID 15 (Y): -4.204 -0.382 -0.895 0.111 1.755 -0.718 RESID 16 (I): -0.015 0.046 -0.475 -0.487 -2.223 0.284 RESID 17 (N): 2.451 -0.054 -0.647 0.813 1.105 0.413 RESID 18 (G): 1.562 ----- -0.946 0.087 ----- 0.406 RESID 19 (Y): -2.127 -0.205 1.069 1.498 0.153 0.181 RESID 20 (T): 2.338 -0.353 -1.477 -0.529 2.311 -1.162 RESID 21 (K): -4.154 -0.730 ----- 1.628 2.196 -0.764 RESID 22 (P): ----- 0.103 -1.817 0.429 1.722 ----- RESID 23 (G): -0.961 ----- -2.924 0.093 ----- -0.283 RESID 24 (R): -4.300 -0.375 -1.810 1.157 0.778 -0.946 RESID 25 (L): -0.008 -0.582 0.887 0.952 -0.220 0.242 RESID 26 (Q): -0.898 -0.062 0.805 0.757 -0.668 -0.079 RESID 27 (L): -0.081 0.123 -0.340 0.154 0.343 0.255 RESID 28 (H): 0.914 -0.250 -0.693 -1.519 -0.013 0.902 RESID 29 (E): -2.822 -0.010 0.082 0.359 0.643 -0.468 RESID 30 (M): -0.379 0.035 -0.730 1.011 2.197 -0.080 RESID 31 (I): -0.447 -0.000 0.051 -0.107 0.638 0.989 RESID 32 (V): -2.723 -0.151 2.078 -1.029 0.214 -0.085 RESID 33 (L): 4.941 -0.090 -0.021 0.663 1.838 0.190 RESID 34 (H): -2.235 -0.072 0.225 1.216 0.230 -0.405 RESID 35 (G): -2.620 ----- 0.207 1.588 ----- -0.593 RESID 36 (G): 0.891 ----- -1.085 0.514 ----- 0.618 RESID 37 (K): -6.492 -0.239 -0.873 0.430 1.378 -0.675 RESID 38 (F): -3.193 0.581 -0.136 -0.212 1.353 -0.211 RESID 39 (L): -2.483 -0.185 ----- 0.097 -0.047 -0.452 RESID 40 (H): ----- 0.016 0.155 1.490 1.217 ----- RESID 41 (Y): -1.612 0.204 -0.845 -1.214 -0.465 -0.407 RESID 42 (L): -2.564 -0.380 ----- -0.514 1.656 0.810 RESID 46 (K): ----- -0.251 ----- -0.217 1.451 ----- RESID 47 (T): ----- -0.035 -0.479 -1.170 0.374 ----- RESID 48 (V): 3.456 -0.147 -0.295 0.136 0.173 0.002 RESID 49 (T): -2.674 -0.256 2.119 1.292 -1.018 1.530 RESID 50 (H): 2.062 -0.398 -0.621 2.614 1.204 -0.229 RESID 51 (I): -0.954 -0.099 -0.283 -0.964 -1.935 0.801 RESID 52 (V): 1.316 0.310 -0.190 -1.566 0.185 0.237 RESID 53 (A): -1.723 -0.633 -0.958 -0.111 0.277 0.362 RESID 54 (S): -2.427 0.053 -0.672 0.561 0.830 0.382 RESID 55 (N): -3.421 -0.304 -0.693 0.296 1.889 -0.564 RESID 56 (L): -3.718 -0.017 ----- 0.512 1.421 0.527 RESID 57 (P): ----- 0.071 ----- -0.711 -0.181 ----- RESID 58 (L): ----- 0.008 0.109 0.760 -0.004 ----- RESID 59 (K): -4.331 -0.019 0.111 0.197 0.732 0.275 RESID 60 (K): -1.534 0.006 -2.397 -2.504 -0.119 -0.352 RESID 61 (R): 0.574 -0.398 1.170 0.424 -0.379 -0.061 RESID 62 (I): -0.524 -0.018 0.079 -0.225 0.194 0.119 RESID 63 (E): 0.802 -0.056 0.840 0.321 0.229 -0.218 RESID 64 (F): -0.523 0.326 1.007 -1.286 -0.664 0.328 RESID 65 (A): 0.551 -0.025 -0.478 1.161 0.001 0.082 RESID 66 (N): -3.140 0.187 -0.950 -1.404 -0.658 0.198 RESID 67 (Y): 1.539 0.116 0.224 -0.818 0.707 0.794 RESID 68 (K): 1.521 -0.973 -1.280 1.984 0.126 -0.646 RESID 69 (V): 0.297 0.527 0.104 -2.014 0.511 0.013 RESID 70 (V): -0.064 0.245 -1.154 -0.673 1.206 0.224 RESID 71 (S): -1.008 0.031 ----- 4.647 -2.400 0.102 RESID 72 (P): ----- -0.130 -0.563 -0.374 0.697 ----- RESID 73 (D): -1.622 -0.147 -2.251 -1.453 -0.630 -0.207 RESID 74 (W): -1.039 -0.609 0.899 -0.454 -0.330 0.243 RESID 75 (I): -2.755 -0.318 -1.094 -1.592 -0.360 -0.450 RESID 76 (V): -4.012 -0.314 0.414 0.319 1.046 -0.929 RESID 77 (D): 1.332 -0.103 0.138 0.031 -1.950 1.235 RESID 78 (S): 1.581 0.236 -0.970 0.978 0.099 -0.568 RESID 79 (V): -1.327 -0.837 1.584 0.926 -0.710 0.110 RESID 80 (K): 1.518 -0.157 0.234 0.783 -0.091 0.258 RESID 81 (E): -0.507 -0.181 -1.791 0.408 0.054 0.153 RESID 82 (A): 2.362 -0.266 -0.744 -0.653 -0.980 0.151 RESID 83 (R): 0.538 -0.470 -1.592 1.281 -0.413 0.327 RESID 84 (L): -1.750 -0.555 1.282 0.692 -0.881 0.022 RESID 85 (L): 4.002 -0.432 ----- 2.188 -3.190 -0.255 RESID 86 (P): ----- 0.052 0.882 0.826 0.434 ----- RESID 87 (W): 1.842 0.077 1.578 0.407 -0.248 -0.081 RESID 88 (Q): 4.394 -0.405 0.595 2.480 -0.888 0.941 RESID 89 (N): -1.099 -0.068 -1.261 -0.679 -1.059 -0.157 RESID 90 (Y): 3.031 0.135 -0.834 -0.479 1.902 0.774 RESID 91 (S): -0.957 0.410 1.083 -0.566 1.278 -0.322 RESID 92 (L): -1.726 0.340 -0.366 -0.865 0.858 0.328 RESID 93 (T): 0.568 0.234 -0.115 -1.374 1.875 0.446 DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 75 Average Difference: 0.514 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 89 Average Difference: 0.088 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 76 Average Difference: 0.228 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 85 Average Difference: -0.224 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 81 Average Difference: -0.278 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 75 Average Difference: -0.086 +/- 0.530 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.586 -0.804 RESID 4 (Q): CA 56.878 56.878 55.477 1.401 RESID 4 (Q): CB 29.441 29.441 28.976 0.465 RESID 7 (K): HA 4.554 4.554 4.755 -0.201 RESID 7 (K): C 178.298 178.298 177.260 1.038 RESID 7 (K): CA 54.750 54.750 55.623 -0.873 RESID 7 (K): CB 32.593 32.593 32.773 -0.180 RESID 8 (I): N 119.676 119.676 122.330 -2.654 RESID 8 (I): HA 3.584 3.584 3.555 0.029 RESID 8 (I): C 177.164 177.164 175.912 1.252 RESID 8 (I): CA 65.912 65.912 64.905 1.007 RESID 8 (I): CB 38.974 38.974 37.831 1.143 RESID 8 (I): H 7.633 7.633 7.525 0.108 RESID 9 (F): N 113.639 113.639 112.213 1.426 RESID 9 (F): HA 4.912 4.912 4.756 0.156 RESID 9 (F): C 174.520 174.520 175.842 -1.322 RESID 9 (F): CA 57.039 57.039 56.419 0.620 RESID 9 (F): CB 37.714 37.714 37.593 0.121 RESID 9 (F): H 8.403 8.403 7.578 0.825 RESID 10 (K): N 120.104 120.104 123.013 -2.909 RESID 10 (K): HA 4.143 4.143 4.274 -0.131 RESID 10 (K): C 177.600 177.600 177.837 -0.237 RESID 10 (K): CA 58.508 58.508 58.697 -0.189 RESID 10 (K): CB 32.440 32.440 32.489 -0.049 RESID 10 (K): H 7.328 7.328 7.483 -0.155 RESID 11 (N): N 116.960 116.960 115.075 1.885 RESID 11 (N): HA 4.545 4.545 4.757 -0.212 RESID 11 (N): C 175.566 175.566 175.406 0.160 RESID 11 (N): CA 55.479 55.479 53.091 2.388 RESID 11 (N): CB 37.528 37.528 38.259 -0.731 RESID 11 (N): H 8.984 8.984 8.847 0.138 RESID 12 (C): N 118.344 118.344 119.600 -1.256 RESID 12 (C): HA 5.126 5.126 4.833 0.293 RESID 12 (C): C 175.014 175.014 173.391 1.623 RESID 12 (C): CA 59.549 59.549 58.719 0.830 RESID 12 (C): CB 29.319 29.319 31.652 -2.333 RESID 12 (C): H 8.460 8.460 7.636 0.824 RESID 13 (V): N 128.765 128.765 124.485 4.280 RESID 13 (V): HA 4.389 4.389 4.427 -0.038 RESID 13 (V): C 174.912 174.912 174.740 0.172 RESID 13 (V): CA 62.294 62.294 61.643 0.651 RESID 13 (V): CB 33.468 33.468 32.914 0.554 RESID 13 (V): H 9.878 9.878 8.878 1.000 RESID 14 (I): N 128.270 128.270 127.075 1.195 RESID 14 (I): HA 5.200 5.200 5.080 0.120 RESID 14 (I): C 174.098 174.098 175.388 -1.290 RESID 14 (I): CA 60.304 60.304 59.788 0.516 RESID 14 (I): CB 41.544 41.544 40.090 1.454 RESID 14 (I): H 8.841 8.841 8.341 0.500 RESID 15 (Y): N 125.475 125.475 129.729 -4.254 RESID 15 (Y): HA 5.109 5.109 5.435 -0.326 RESID 15 (Y): C 173.023 173.023 173.902 -0.879 RESID 15 (Y): CA 55.886 55.886 55.345 0.541 RESID 15 (Y): CB 42.813 42.813 41.223 1.590 RESID 15 (Y): H 8.023 8.023 9.053 -1.030 RESID 16 (I): N 128.262 128.262 129.196 -0.934 RESID 16 (I): HA 4.367 4.367 4.110 0.257 RESID 16 (I): C 173.895 173.895 174.096 -0.201 RESID 16 (I): CA 59.688 59.688 60.319 -0.631 RESID 16 (I): CB 36.912 36.912 37.547 -0.635 RESID 16 (I): H 8.708 8.708 8.681 0.027 RESID 17 (N): N 126.842 126.842 126.204 0.638 RESID 17 (N): HA 4.661 4.661 4.443 0.218 RESID 17 (N): C 174.171 174.171 174.959 -0.788 RESID 17 (N): CA 52.887 52.887 52.094 0.792 RESID 17 (N): CB 42.944 42.944 40.479 2.465 RESID 17 (N): H 8.974 8.974 7.832 1.142 RESID 18 (G): N 113.508 113.508 112.718 0.790 RESID 18 (G): C 172.529 172.529 172.774 -0.245 RESID 18 (G): CA 45.185 45.185 44.595 0.590 RESID 18 (G): H 8.727 8.727 8.246 0.481 RESID 19 (Y): N 121.021 121.021 121.361 -0.340 RESID 19 (Y): HA 4.450 4.450 4.642 -0.192 RESID 19 (Y): C 176.147 176.147 175.545 0.602 RESID 19 (Y): CA 58.982 58.982 57.710 1.272 RESID 19 (Y): CB 38.701 38.701 39.044 -0.343 RESID 19 (Y): H 8.651 8.651 8.399 0.252 RESID 20 (T): N 117.677 117.677 113.061 4.616 RESID 20 (T): HA 4.279 4.279 4.559 -0.280 RESID 20 (T): C 171.803 171.803 173.042 -1.239 RESID 20 (T): CA 59.986 59.986 60.127 -0.141 RESID 20 (T): CB 73.362 73.362 71.278 2.084 RESID 20 (T): H 7.242 7.242 8.287 -1.045 RESID 21 (K): N 120.592 120.592 123.644 -3.052 RESID 21 (K): HA 4.047 4.047 4.735 -0.688 RESID 21 (K): CA 54.030 54.030 52.988 1.042 RESID 21 (K): CB 34.826 34.826 32.754 2.072 RESID 21 (K): H 7.718 7.718 8.499 -0.781 RESID 22 (P): HA 4.590 4.590 4.486 0.104 RESID 22 (P): C 175.043 175.043 176.687 -1.644 RESID 22 (P): CA 62.948 62.948 62.204 0.744 RESID 22 (P): CB 34.540 34.540 32.816 1.724 RESID 23 (G): N 105.352 105.352 106.672 -1.320 RESID 23 (G): C 172.762 172.762 175.860 -3.098 RESID 23 (G): CA 44.880 44.880 44.455 0.425 RESID 23 (G): H 8.356 8.356 8.570 -0.214 RESID 24 (R): N 119.274 119.274 122.261 -2.987 RESID 24 (R): HA 3.275 3.275 3.614 -0.339 RESID 24 (R): C 176.263 176.263 178.182 -1.919 RESID 24 (R): CA 59.920 59.920 58.911 1.009 RESID 24 (R): CB 30.331 30.331 29.454 0.877 RESID 24 (R): H 7.813 7.813 8.702 -0.889 RESID 25 (L): N 116.403 116.403 115.573 0.830 RESID 25 (L): HA 3.690 3.690 4.260 -0.570 RESID 25 (L): C 179.562 179.562 178.850 0.712 RESID 25 (L): CA 58.391 58.391 57.435 0.956 RESID 25 (L): CB 40.844 40.844 40.834 0.010 RESID 25 (L): H 8.156 8.156 7.926 0.230 RESID 26 (Q): N 118.294 118.294 119.070 -0.776 RESID 26 (Q): HA 3.966 3.966 4.320 -0.354 RESID 26 (Q): C 179.358 179.358 178.542 0.816 RESID 26 (Q): CA 59.322 59.322 57.758 1.564 RESID 26 (Q): CB 28.057 28.057 28.410 -0.353 RESID 26 (Q): H 7.423 7.423 7.557 -0.134 RESID 27 (L): N 119.419 119.419 120.025 -0.606 RESID 27 (L): HA 3.928 3.928 3.678 0.250 RESID 27 (L): C 178.777 178.777 178.915 -0.138 RESID 27 (L): CA 58.024 58.024 58.346 -0.322 RESID 27 (L): CB 41.890 41.890 41.540 0.350 RESID 27 (L): H 8.127 8.127 7.918 0.209 RESID 28 (H): N 118.332 118.332 117.445 0.887 RESID 28 (H): HA 3.742 3.742 3.832 -0.090 RESID 28 (H): C 177.121 177.121 177.751 -0.630 RESID 28 (H): CA 57.798 57.798 59.208 -1.409 RESID 28 (H): CB 29.441 29.441 29.326 0.115 RESID 28 (H): H 8.727 8.727 7.830 0.896 RESID 29 (E): N 116.699 116.699 120.035 -3.336 RESID 29 (E): HA 3.978 3.978 3.924 0.054 RESID 29 (E): C 178.951 178.951 178.980 -0.029 RESID 29 (E): CA 59.276 59.276 59.219 0.057 RESID 29 (E): CB 29.684 29.684 29.571 0.113 RESID 29 (E): H 7.518 7.518 7.702 -0.184 RESID 30 (M): N 118.090 118.090 117.961 0.129 RESID 30 (M): HA 4.055 4.055 4.239 -0.184 RESID 30 (M): C 177.992 177.992 179.076 -1.084 RESID 30 (M): CA 60.040 60.040 57.564 2.476 RESID 30 (M): CB 34.522 34.522 31.693 2.829 RESID 30 (M): H 7.766 7.766 7.907 -0.141 RESID 31 (I): N 118.458 118.458 119.582 -1.124 RESID 31 (I): HA 3.252 3.252 3.409 -0.157 RESID 31 (I): C 178.007 178.007 178.226 -0.219 RESID 31 (I): CA 64.891 64.891 65.088 -0.197 RESID 31 (I): CB 38.182 38.182 37.462 0.720 RESID 31 (I): H 8.337 8.337 7.914 0.423 RESID 32 (V): N 117.878 117.878 119.894 -2.016 RESID 32 (V): HA 4.003 4.003 4.131 -0.128 RESID 32 (V): C 180.884 180.884 179.066 1.818 RESID 32 (V): CA 65.376 65.376 65.436 -0.060 RESID 32 (V): CB 31.997 31.997 31.349 0.648 RESID 32 (V): H 7.888 7.888 7.663 0.225 RESID 33 (L): N 123.609 123.609 119.695 3.914 RESID 33 (L): HA 4.073 4.073 4.107 -0.034 RESID 33 (L): C 177.498 177.498 177.485 0.013 RESID 33 (L): CA 57.662 57.662 57.222 0.440 RESID 33 (L): CB 42.290 42.290 40.647 1.643 RESID 33 (L): H 8.281 8.281 8.210 0.071 RESID 34 (H): N 113.272 113.272 115.751 -2.479 RESID 34 (H): HA 4.715 4.715 4.804 -0.089 RESID 34 (H): C 175.464 175.464 175.193 0.271 RESID 34 (H): CA 56.396 56.396 55.139 1.256 RESID 34 (H): CB 29.768 29.768 29.180 0.588 RESID 34 (H): H 7.319 7.319 7.455 -0.136 RESID 35 (G): N 104.307 104.307 107.116 -2.809 RESID 35 (G): C 174.985 174.985 173.876 1.109 RESID 35 (G): CA 47.314 47.314 45.707 1.607 RESID 35 (G): H 7.392 7.392 7.922 -0.530 RESID 36 (G): N 108.630 108.630 105.899 2.731 RESID 36 (G): C 171.701 171.701 172.598 -0.897 RESID 36 (G): CA 44.392 44.392 43.623 0.769 RESID 36 (G): H 8.763 8.763 7.881 0.882 RESID 37 (K): N 115.119 115.119 121.103 -5.984 RESID 37 (K): HA 4.614 4.614 4.916 -0.302 RESID 37 (K): C 174.302 174.302 175.220 -0.918 RESID 37 (K): CA 54.319 54.319 54.876 -0.556 RESID 37 (K): CB 37.250 37.250 35.666 1.583 RESID 37 (K): H 7.406 7.406 8.046 -0.640 RESID 38 (F): N 117.196 117.196 117.671 -0.475 RESID 38 (F): HA 5.888 5.888 4.984 0.904 RESID 38 (F): C 173.604 173.604 173.427 0.177 RESID 38 (F): CA 54.852 54.852 55.613 -0.761 RESID 38 (F): CB 43.379 43.379 41.779 1.600 RESID 38 (F): H 7.844 7.844 8.043 -0.199 RESID 39 (L): N 119.576 119.576 120.379 -0.803 RESID 39 (L): HA 4.604 4.604 4.491 0.113 RESID 39 (L): CA 52.661 52.661 53.319 -0.658 RESID 39 (L): CB 45.901 45.901 45.640 0.261 RESID 39 (L): H 8.223 8.223 8.517 -0.294 RESID 40 (H): HA 4.639 4.639 4.533 0.106 RESID 40 (H): C 174.694 174.694 174.658 0.036 RESID 40 (H): CA 58.670 58.670 57.393 1.277 RESID 40 (H): CB 31.890 31.890 30.557 1.333 RESID 41 (Y): N 115.005 115.005 114.790 0.215 RESID 41 (Y): HA 4.660 4.660 3.721 0.939 RESID 41 (Y): C 173.023 173.023 173.126 -0.103 RESID 41 (Y): CA 55.898 55.898 56.646 -0.748 RESID 41 (Y): CB 40.313 40.313 38.747 1.566 RESID 41 (Y): H 7.363 7.363 7.512 -0.149 RESID 42 (L): N 121.687 121.687 122.053 -0.366 RESID 42 (L): HA 3.888 3.888 4.578 -0.690 RESID 42 (L): CA 54.041 54.041 54.002 0.039 RESID 42 (L): CB 41.096 41.096 42.375 -1.279 RESID 42 (L): H 8.252 8.252 8.116 0.136 RESID 46 (K): HA 4.234 4.234 4.478 -0.244 RESID 46 (K): CA 56.885 56.885 56.664 0.221 RESID 46 (K): CB 32.542 32.542 30.480 2.062 RESID 47 (T): HA 4.168 4.168 4.365 -0.197 RESID 47 (T): C 174.186 174.186 174.419 -0.233 RESID 47 (T): CA 62.706 62.706 61.629 1.077 RESID 47 (T): CB 69.762 69.762 69.856 -0.094 RESID 48 (V): N 123.218 123.218 121.345 1.873 RESID 48 (V): HA 3.843 3.843 4.062 -0.219 RESID 48 (V): C 174.985 174.985 175.890 -0.905 RESID 48 (V): CA 62.146 62.146 62.091 0.055 RESID 48 (V): CB 33.167 33.167 33.089 0.078 RESID 48 (V): H 7.771 7.771 7.660 0.111 RESID 49 (T): N 116.982 116.982 120.073 -3.091 RESID 49 (T): HA 4.319 4.319 4.477 -0.158 RESID 49 (T): C 176.118 176.118 173.504 2.614 RESID 49 (T): CA 62.831 62.831 61.764 1.067 RESID 49 (T): CB 69.114 69.114 69.966 -0.852 RESID 49 (T): H 9.798 9.798 8.102 1.696 RESID 50 (H): N 121.799 121.799 120.154 1.645 RESID 50 (H): HA 4.916 4.916 5.282 -0.366 RESID 50 (H): C 172.849 172.849 173.111 -0.262 RESID 50 (H): CA 56.654 56.654 54.584 2.070 RESID 50 (H): CB 34.649 34.649 32.614 2.034 RESID 50 (H): H 7.596 7.596 8.024 -0.428 RESID 51 (I): N 123.013 123.013 124.236 -1.223 RESID 51 (I): HA 4.980 4.980 5.137 -0.157 RESID 51 (I): C 174.505 174.505 174.801 -0.296 RESID 51 (I): CA 58.967 58.967 59.783 -0.816 RESID 51 (I): CB 39.153 39.153 41.244 -2.091 RESID 51 (I): H 8.996 8.996 8.256 0.740 RESID 52 (V): N 127.413 127.413 126.835 0.578 RESID 52 (V): HA 5.302 5.302 4.841 0.461 RESID 52 (V): C 174.084 174.084 174.385 -0.301 RESID 52 (V): CA 59.207 59.207 60.771 -1.564 RESID 52 (V): CB 33.259 33.259 32.992 0.267 RESID 52 (V): H 8.821 8.821 8.393 0.428 RESID 53 (A): N 127.601 127.601 129.550 -1.949 RESID 53 (A): HA 4.622 4.622 5.096 -0.474 RESID 53 (A): C 174.680 174.680 176.063 -1.383 RESID 53 (A): CA 50.910 50.910 50.356 0.554 RESID 53 (A): CB 23.160 23.160 23.231 -0.071 RESID 53 (A): H 8.967 8.967 8.647 0.320 RESID 54 (S): N 113.005 113.005 117.142 -4.137 RESID 54 (S): HA 4.657 4.657 4.404 0.253 RESID 54 (S): C 174.229 174.229 174.551 -0.322 RESID 54 (S): CA 59.671 59.671 59.856 -0.185 RESID 54 (S): CB 64.852 64.852 63.743 1.109 RESID 54 (S): H 9.303 9.303 8.576 0.727 RESID 55 (N): N 117.475 117.475 117.967 -0.492 RESID 55 (N): HA 4.601 4.601 4.803 -0.202 RESID 55 (N): C 173.052 173.052 173.194 -0.142 RESID 55 (N): CA 53.125 53.125 53.157 -0.032 RESID 55 (N): CB 40.610 40.610 39.601 1.009 RESID 55 (N): H 7.917 7.917 8.241 -0.324 RESID 56 (L): N 122.146 122.146 126.216 -4.070 RESID 56 (L): HA 4.800 4.800 4.765 0.035 RESID 56 (L): CA 51.905 51.905 52.523 -0.618 RESID 56 (L): CB 44.592 44.592 43.944 0.648 RESID 56 (L): H 8.792 8.792 8.377 0.415 RESID 57 (P): HA 4.565 4.565 4.474 0.091 RESID 57 (P): CA 62.190 62.190 63.238 -1.048 RESID 57 (P): CB 32.499 32.499 32.332 0.167 RESID 58 (L): HA 3.920 3.920 3.957 -0.037 RESID 58 (L): C 178.806 178.806 178.652 0.154 RESID 58 (L): CA 59.172 59.172 58.781 0.391 RESID 58 (L): CB 41.589 41.589 41.642 -0.053 RESID 59 (K): N 115.039 115.039 118.677 -3.638 RESID 59 (K): HA 3.972 3.972 4.045 -0.073 RESID 59 (K): C 179.053 179.053 178.865 0.188 RESID 59 (K): CA 59.524 59.524 58.744 0.780 RESID 59 (K): CB 32.411 32.411 31.190 1.221 RESID 59 (K): H 8.763 8.763 8.460 0.303 RESID 60 (K): N 116.433 116.433 119.589 -3.156 RESID 60 (K): HA 3.960 3.960 3.860 0.100 RESID 60 (K): C 176.874 176.874 179.202 -2.328 RESID 60 (K): CA 55.721 55.721 58.246 -2.525 RESID 60 (K): CB 31.933 31.933 31.775 0.158 RESID 60 (K): H 7.158 7.158 8.280 -1.122 RESID 61 (R): N 120.369 120.369 118.775 1.594 RESID 61 (R): HA 3.824 3.824 4.142 -0.318 RESID 61 (R): C 179.213 179.213 178.306 0.907 RESID 61 (R): CA 59.814 59.814 59.460 0.354 RESID 61 (R): CB 29.870 29.870 30.107 -0.237 RESID 61 (R): H 7.902 7.902 7.860 0.042 RESID 62 (I): N 117.956 117.956 118.695 -0.739 RESID 62 (I): HA 3.808 3.808 3.789 0.019 RESID 62 (I): C 178.966 178.966 178.884 0.082 RESID 62 (I): CA 64.162 64.162 64.503 -0.341 RESID 62 (I): CB 38.019 38.019 37.645 0.374 RESID 62 (I): H 7.727 7.727 7.456 0.271 RESID 63 (E): N 121.877 121.877 120.863 1.014 RESID 63 (E): HA 3.950 3.950 4.034 -0.084 RESID 63 (E): C 178.792 178.792 178.262 0.530 RESID 63 (E): CA 59.302 59.302 58.657 0.645 RESID 63 (E): CB 29.822 29.822 29.288 0.534 RESID 63 (E): H 7.713 7.713 8.066 -0.353 RESID 64 (F): N 115.684 115.684 116.490 -0.806 RESID 64 (F): HA 5.078 5.078 4.974 0.104 RESID 64 (F): C 175.886 175.886 175.885 0.001 RESID 64 (F): CA 53.859 53.859 55.116 -1.257 RESID 64 (F): CB 37.431 37.431 37.772 -0.341 RESID 64 (F): H 8.077 8.077 8.098 -0.021 RESID 65 (A): N 122.616 122.616 123.888 -1.272 RESID 65 (A): HA 4.164 4.164 4.278 -0.114 RESID 65 (A): C 178.356 178.356 177.791 0.565 RESID 65 (A): CA 55.421 55.421 54.221 1.200 RESID 65 (A): CB 19.243 19.243 18.711 0.532 RESID 65 (A): H 7.290 7.290 7.276 0.014 RESID 66 (N): N 112.567 112.567 113.836 -1.269 RESID 66 (N): HA 4.605 4.605 4.592 0.013 RESID 66 (N): C 174.374 174.374 174.779 -0.405 RESID 66 (N): CA 53.354 53.354 53.201 0.153 RESID 66 (N): CB 37.919 37.919 38.792 -0.873 RESID 66 (N): H 8.602 8.602 8.447 0.155 RESID 67 (Y): N 118.682 118.682 119.187 -0.505 RESID 67 (Y): HA 4.528 4.528 4.531 -0.003 RESID 67 (Y): C 175.072 175.072 175.475 -0.403 RESID 67 (Y): CA 56.641 56.641 56.544 0.097 RESID 67 (Y): CB 40.822 40.822 39.705 1.117 RESID 67 (Y): H 7.873 7.873 7.505 0.368 RESID 68 (K): N 121.419 121.419 124.284 -2.865 RESID 68 (K): HA 3.800 3.800 4.376 -0.576 RESID 68 (K): C 174.491 174.491 175.529 -1.038 RESID 68 (K): CA 56.246 56.246 55.505 0.741 RESID 68 (K): CB 32.664 32.664 30.434 2.230 RESID 68 (K): H 7.771 7.771 8.642 -0.871 RESID 69 (V): N 126.113 126.113 125.450 0.663 RESID 69 (V): HA 5.182 5.182 4.700 0.482 RESID 69 (V): C 176.365 176.365 176.234 0.131 RESID 69 (V): CA 60.879 60.879 62.584 -1.705 RESID 69 (V): CB 32.355 32.355 31.507 0.848 RESID 69 (V): H 8.384 8.384 8.051 0.333 RESID 70 (V): N 120.358 120.358 122.341 -1.983 RESID 70 (V): HA 5.377 5.377 4.947 0.430 RESID 70 (V): C 174.040 174.040 174.813 -0.773 RESID 70 (V): CA 57.849 57.849 58.872 -1.023 RESID 70 (V): CB 36.753 36.753 35.437 1.317 RESID 70 (V): H 9.390 9.390 9.224 0.166 RESID 71 (S): N 114.634 114.634 116.037 -1.403 RESID 71 (S): HA 5.630 5.630 5.679 -0.049 RESID 71 (S): CA 60.584 60.584 55.231 5.353 RESID 71 (S): CB 60.367 60.367 62.577 -2.210 RESID 71 (S): H 8.354 8.354 8.084 0.270 RESID 72 (P): HA 4.136 4.136 4.284 -0.148 RESID 72 (P): C 177.193 177.193 177.692 -0.499 RESID 72 (P): CA 65.062 65.062 65.430 -0.368 RESID 72 (P): CB 32.339 32.339 31.807 0.532 RESID 73 (D): N 115.868 115.868 117.915 -2.047 RESID 73 (D): HA 4.202 4.202 4.326 -0.124 RESID 73 (D): C 175.450 175.450 177.755 -2.305 RESID 73 (D): CA 56.426 56.426 58.394 -1.968 RESID 73 (D): CB 39.355 39.355 40.014 -0.659 RESID 73 (D): H 8.427 8.427 8.533 -0.106 RESID 74 (W): N 121.252 121.252 121.477 -0.225 RESID 74 (W): HA 2.618 2.618 3.324 -0.706 RESID 74 (W): C 178.472 178.472 177.253 1.219 RESID 74 (W): CA 61.015 61.015 61.255 -0.240 RESID 74 (W): CB 28.730 28.730 29.198 -0.468 RESID 74 (W): H 7.833 7.833 7.502 0.331 RESID 75 (I): N 116.185 116.185 118.723 -2.538 RESID 75 (I): HA 3.244 3.244 3.463 -0.220 RESID 75 (I): C 176.728 176.728 177.785 -1.057 RESID 75 (I): CA 62.895 62.895 64.452 -1.557 RESID 75 (I): CB 37.221 37.221 37.533 -0.312 RESID 75 (I): H 6.969 6.969 7.312 -0.344 RESID 76 (V): N 117.042 117.042 120.425 -3.383 RESID 76 (V): HA 3.196 3.196 3.386 -0.190 RESID 76 (V): C 178.675 178.675 178.039 0.636 RESID 76 (V): CA 66.945 66.945 67.098 -0.153 RESID 76 (V): CB 32.645 32.645 31.359 1.286 RESID 76 (V): H 7.056 7.056 7.720 -0.664 RESID 77 (D): N 120.009 120.009 119.874 0.135 RESID 77 (D): HA 4.304 4.304 4.362 -0.058 RESID 77 (D): C 178.515 178.515 178.576 -0.061 RESID 77 (D): CA 56.998 56.998 58.008 -1.010 RESID 77 (D): CB 38.850 38.850 40.585 -1.735 RESID 77 (D): H 9.171 9.171 8.206 0.965 RESID 78 (S): N 117.973 117.973 116.463 1.510 RESID 78 (S): HA 4.391 4.391 4.198 0.193 RESID 78 (S): C 175.290 175.290 176.133 -0.843 RESID 78 (S): CA 62.948 62.948 61.755 1.193 RESID 78 (S): CB 63.080 63.080 63.068 0.013 RESID 78 (S): H 7.056 7.056 7.597 -0.541 RESID 79 (V): N 119.889 119.889 120.804 -0.915 RESID 79 (V): HA 2.908 2.908 3.501 -0.593 RESID 79 (V): C 179.169 179.169 177.133 2.036 RESID 79 (V): CA 66.864 66.864 65.272 1.592 RESID 79 (V): CB 30.830 30.830 31.590 -0.760 RESID 79 (V): H 7.596 7.596 7.723 -0.127 RESID 80 (K): N 121.062 121.062 118.818 2.244 RESID 80 (K): HA 3.890 3.890 4.101 -0.211 RESID 80 (K): C 178.806 178.806 178.077 0.729 RESID 80 (K): CA 59.779 59.779 58.311 1.468 RESID 80 (K): CB 32.331 32.331 32.512 -0.181 RESID 80 (K): H 7.946 7.946 7.542 0.404 RESID 81 (E): N 115.870 115.870 115.762 0.108 RESID 81 (E): HA 4.128 4.128 4.399 -0.271 RESID 81 (E): C 174.912 174.912 176.064 -1.152 RESID 81 (E): CA 56.470 56.470 55.587 0.883 RESID 81 (E): CB 29.613 29.613 30.149 -0.536 RESID 81 (E): H 8.063 8.063 7.787 0.276 RESID 82 (A): N 122.380 122.380 122.093 0.287 RESID 82 (A): HA 3.708 3.708 3.950 -0.242 RESID 82 (A): C 175.711 175.711 176.028 -0.317 RESID 82 (A): CA 52.461 52.461 53.209 -0.748 RESID 82 (A): CB 16.581 16.581 16.993 -0.412 RESID 82 (A): H 7.931 7.931 7.761 0.170 RESID 83 (R): N 115.619 115.619 113.946 1.673 RESID 83 (R): HA 4.190 4.190 4.611 -0.421 RESID 83 (R): C 172.050 172.050 173.419 -1.369 RESID 83 (R): CA 55.162 55.162 53.872 1.290 RESID 83 (R): CB 32.355 32.355 32.806 -0.451 RESID 83 (R): H 8.165 8.165 7.762 0.403 RESID 84 (L): N 120.648 120.648 123.088 -2.440 RESID 84 (L): HA 3.716 3.716 4.294 -0.578 RESID 84 (L): C 176.917 176.917 175.742 1.175 RESID 84 (L): CA 54.985 54.985 54.372 0.613 RESID 84 (L): CB 41.311 41.311 42.012 -0.701 RESID 84 (L): H 8.325 8.325 8.375 -0.050 RESID 85 (L): N 132.955 132.955 129.758 3.197 RESID 85 (L): HA 4.597 4.597 4.899 -0.302 RESID 85 (L): CA 53.648 53.648 51.842 1.806 RESID 85 (L): CB 40.363 40.363 43.147 -2.784 RESID 85 (L): H 7.946 7.946 8.217 -0.271 RESID 86 (P): HA 4.585 4.585 4.229 0.356 RESID 86 (P): C 178.835 178.835 177.568 1.267 RESID 86 (P): CA 63.775 63.775 62.860 0.915 RESID 86 (P): CB 31.549 31.549 31.047 0.502 RESID 87 (W): N 128.323 128.323 126.709 1.614 RESID 87 (W): HA 3.635 3.635 4.165 -0.530 RESID 87 (W): C 177.963 177.963 177.427 0.536 RESID 87 (W): CA 59.553 59.553 59.112 0.441 RESID 87 (W): CB 26.961 26.961 27.417 -0.456 RESID 87 (W): H 8.369 8.369 8.059 0.310 RESID 88 (Q): N 120.928 120.928 120.156 0.772 RESID 88 (Q): HA 2.905 2.905 3.933 -1.028 RESID 88 (Q): C 178.196 178.196 178.503 -0.307 RESID 88 (Q): CA 59.922 59.922 58.206 1.716 RESID 88 (Q): CB 26.460 26.460 27.289 -0.829 RESID 88 (Q): H 8.354 8.354 8.024 0.330 RESID 89 (N): N 116.452 116.452 118.433 -1.981 RESID 89 (N): HA 4.299 4.299 4.405 -0.106 RESID 89 (N): C 174.752 174.752 175.986 -1.234 RESID 89 (N): CA 54.131 54.131 54.742 -0.611 RESID 89 (N): CB 37.361 37.361 38.154 -0.793 RESID 89 (N): H 7.304 7.304 7.747 -0.443 RESID 90 (Y): N 118.336 118.336 114.335 4.001 RESID 90 (Y): HA 4.614 4.614 4.628 -0.014 RESID 90 (Y): C 174.534 174.534 174.894 -0.360 RESID 90 (Y): CA 57.534 57.534 57.238 0.296 RESID 90 (Y): CB 40.153 40.153 38.820 1.333 RESID 90 (Y): H 8.048 8.048 7.521 0.527 RESID 91 (S): N 114.053 114.053 116.151 -2.098 RESID 91 (S): HA 5.015 5.015 4.624 0.391 RESID 91 (S): C 176.205 176.205 174.946 1.259 RESID 91 (S): CA 58.037 58.037 59.734 -1.697 RESID 91 (S): CB 64.342 64.342 63.453 0.889 RESID 91 (S): H 7.012 7.012 7.423 -0.411 RESID 92 (L): N 126.106 126.106 126.437 -0.331 RESID 92 (L): HA 4.605 4.605 4.608 -0.003 RESID 92 (L): C 177.687 177.687 177.523 0.164 RESID 92 (L): CA 55.405 55.405 53.808 1.597 RESID 92 (L): CB 42.887 42.887 41.767 1.120 RESID 92 (L): H 8.777 8.777 8.372 0.405 RESID 93 (T): N 112.458 112.458 111.693 0.765 RESID 93 (T): HA 4.489 4.489 4.238 0.251 RESID 93 (T): C 173.851 173.851 174.892 -1.041 RESID 93 (T): CA 61.318 61.318 63.626 -2.308 RESID 93 (T): CB 69.853 69.853 69.209 0.644 RESID 93 (T): H 8.252 8.252 7.549 0.703 N HA C CA CB H RESID 7 (K): ----- -0.201 1.038 -0.873 -0.180 ----- RESID 8 (I): -2.654 0.029 1.252 1.007 1.143 0.108 RESID 9 (F): 1.426 0.156 -1.322 0.620 0.121 0.825 RESID 10 (K): -2.909 -0.131 -0.237 -0.189 -0.049 -0.155 RESID 11 (N): 1.885 -0.212 0.160 2.388 -0.731 0.138 RESID 12 (C): -1.256 0.293 1.623 0.830 -2.333 0.824 RESID 13 (V): 4.280 -0.038 0.172 0.651 0.554 1.000 RESID 14 (I): 1.195 0.120 -1.290 0.516 1.454 0.500 RESID 15 (Y): -4.254 -0.326 -0.879 0.541 1.590 -1.030 RESID 16 (I): -0.934 0.257 -0.201 -0.631 -0.635 0.027 RESID 17 (N): 0.638 0.218 -0.788 0.792 2.465 1.142 RESID 18 (G): 0.790 ----- -0.245 0.590 ----- 0.481 RESID 19 (Y): -0.340 -0.192 0.602 1.272 -0.343 0.252 RESID 20 (T): 4.616 -0.280 -1.239 -0.141 2.084 -1.045 RESID 21 (K): -3.052 -0.688 ----- 1.042 2.072 -0.781 RESID 22 (P): ----- 0.104 -1.644 0.744 1.724 ----- RESID 23 (G): -1.320 ----- -3.098 0.425 ----- -0.214 RESID 24 (R): -2.987 -0.339 -1.919 1.009 0.877 -0.889 RESID 25 (L): 0.830 -0.570 0.712 0.956 0.010 0.230 RESID 26 (Q): -0.776 -0.354 0.816 1.564 -0.353 -0.134 RESID 27 (L): -0.606 0.250 -0.138 -0.322 0.350 0.209 RESID 28 (H): 0.887 -0.090 -0.630 -1.409 0.115 0.896 RESID 29 (E): -3.336 0.054 -0.029 0.057 0.113 -0.184 RESID 30 (M): 0.129 -0.184 -1.084 2.476 2.829 -0.141 RESID 31 (I): -1.124 -0.157 -0.219 -0.197 0.720 0.423 RESID 32 (V): -2.016 -0.128 1.818 -0.060 0.648 0.225 RESID 33 (L): 3.914 -0.034 0.013 0.440 1.643 0.071 RESID 34 (H): -2.479 -0.089 0.271 1.256 0.588 -0.136 RESID 35 (G): -2.809 ----- 1.109 1.607 ----- -0.530 RESID 36 (G): 2.731 ----- -0.897 0.769 ----- 0.882 RESID 37 (K): -5.984 -0.302 -0.918 -0.556 1.583 -0.640 RESID 38 (F): -0.475 0.904 0.177 -0.761 1.600 -0.199 RESID 39 (L): -0.803 0.113 ----- -0.658 0.261 -0.294 RESID 40 (H): ----- 0.106 0.036 1.277 1.333 ----- RESID 41 (Y): 0.215 0.939 -0.103 -0.748 1.566 -0.149 RESID 42 (L): -0.366 -0.690 ----- 0.039 -1.279 0.136 RESID 46 (K): ----- -0.244 ----- 0.221 2.062 ----- RESID 47 (T): ----- -0.197 -0.233 1.077 -0.094 ----- RESID 48 (V): 1.873 -0.219 -0.905 0.055 0.078 0.111 RESID 49 (T): -3.091 -0.158 2.614 1.067 -0.852 1.696 RESID 50 (H): 1.645 -0.366 -0.262 2.070 2.034 -0.428 RESID 51 (I): -1.223 -0.157 -0.296 -0.816 -2.091 0.740 RESID 52 (V): 0.578 0.461 -0.301 -1.564 0.267 0.428 RESID 53 (A): -1.949 -0.474 -1.383 0.554 -0.071 0.320 RESID 54 (S): -4.137 0.253 -0.322 -0.185 1.109 0.727 RESID 55 (N): -0.492 -0.202 -0.142 -0.032 1.009 -0.324 RESID 56 (L): -4.070 0.035 ----- -0.618 0.648 0.415 RESID 57 (P): ----- 0.091 ----- -1.048 0.167 ----- RESID 58 (L): ----- -0.037 0.154 0.391 -0.053 ----- RESID 59 (K): -3.638 -0.073 0.188 0.780 1.221 0.303 RESID 60 (K): -3.156 0.100 -2.328 -2.525 0.158 -1.122 RESID 61 (R): 1.594 -0.318 0.907 0.354 -0.237 0.042 RESID 62 (I): -0.739 0.019 0.082 -0.341 0.374 0.271 RESID 63 (E): 1.014 -0.084 0.530 0.645 0.534 -0.353 RESID 64 (F): -0.806 0.104 0.001 -1.257 -0.341 -0.021 RESID 65 (A): -1.272 -0.114 0.565 1.200 0.532 0.014 RESID 66 (N): -1.269 0.013 -0.405 0.153 -0.873 0.155 RESID 67 (Y): -0.505 -0.003 -0.403 0.097 1.117 0.368 RESID 68 (K): -2.865 -0.576 -1.038 0.741 2.230 -0.871 RESID 69 (V): 0.663 0.482 0.131 -1.705 0.848 0.333 RESID 70 (V): -1.983 0.430 -0.773 -1.023 1.317 0.166 RESID 71 (S): -1.403 -0.049 ----- 5.353 -2.210 0.270 RESID 72 (P): ----- -0.148 -0.499 -0.368 0.532 ----- RESID 73 (D): -2.047 -0.124 -2.305 -1.968 -0.659 -0.106 RESID 74 (W): -0.225 -0.706 1.219 -0.240 -0.468 0.331 RESID 75 (I): -2.538 -0.220 -1.057 -1.557 -0.312 -0.344 RESID 76 (V): -3.383 -0.190 0.636 -0.153 1.286 -0.664 RESID 77 (D): 0.135 -0.058 -0.061 -1.010 -1.735 0.965 RESID 78 (S): 1.510 0.193 -0.843 1.193 0.013 -0.541 RESID 79 (V): -0.915 -0.593 2.036 1.592 -0.760 -0.127 RESID 80 (K): 2.244 -0.211 0.729 1.468 -0.181 0.404 RESID 81 (E): 0.108 -0.271 -1.152 0.883 -0.536 0.276 RESID 82 (A): 0.287 -0.242 -0.317 -0.748 -0.412 0.170 RESID 83 (R): 1.673 -0.421 -1.369 1.290 -0.451 0.403 RESID 84 (L): -2.440 -0.578 1.175 0.613 -0.701 -0.050 RESID 85 (L): 3.197 -0.302 ----- 1.806 -2.784 -0.271 RESID 86 (P): ----- 0.356 1.267 0.915 0.502 ----- RESID 87 (W): 1.614 -0.530 0.536 0.441 -0.456 0.310 RESID 88 (Q): 0.772 -1.028 -0.307 1.716 -0.829 0.330 RESID 89 (N): -1.981 -0.106 -1.234 -0.611 -0.793 -0.443 RESID 90 (Y): 4.001 -0.014 -0.360 0.296 1.333 0.527 RESID 91 (S): -2.098 0.391 1.259 -1.697 0.889 -0.411 RESID 92 (L): -0.331 -0.003 0.164 1.597 1.120 0.405 RESID 93 (T): 0.765 0.251 -1.041 -2.308 0.644 0.703 DATA CS_STAT_INFO N RMS: 2.237 ppm Count: 75 Average Difference: 0.558 +/- 2.181 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 89 Average Difference: 0.094 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 76 Average Difference: 0.161 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 85 Average Difference: -0.288 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 81 Average Difference: -0.323 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 75 Average Difference: -0.093 +/- 0.538 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.407 -0.625 RESID 4 (Q): CA 56.878 56.878 57.401 -0.524 RESID 4 (Q): CB 29.441 29.441 29.187 0.254 RESID 7 (K): HA 4.554 4.554 4.598 -0.044 RESID 7 (K): C 178.298 178.298 177.770 0.528 RESID 7 (K): CA 54.750 54.750 55.478 -0.728 RESID 7 (K): CB 32.593 32.593 32.508 0.085 RESID 8 (I): N 119.676 119.676 121.935 -2.259 RESID 8 (I): HA 3.584 3.584 3.604 -0.020 RESID 8 (I): C 177.164 177.164 176.166 0.998 RESID 8 (I): CA 65.912 65.912 64.500 1.412 RESID 8 (I): CB 38.974 38.974 37.792 1.182 RESID 8 (I): H 7.633 7.633 7.506 0.127 RESID 9 (F): N 113.639 113.639 112.692 0.947 RESID 9 (F): HA 4.912 4.912 4.723 0.189 RESID 9 (F): C 174.520 174.520 175.945 -1.425 RESID 9 (F): CA 57.039 57.039 56.623 0.416 RESID 9 (F): CB 37.714 37.714 38.179 -0.465 RESID 9 (F): H 8.403 8.403 7.608 0.795 RESID 10 (K): N 120.104 120.104 121.059 -0.955 RESID 10 (K): HA 4.143 4.143 4.261 -0.118 RESID 10 (K): C 177.600 177.600 178.055 -0.455 RESID 10 (K): CA 58.508 58.508 58.625 -0.117 RESID 10 (K): CB 32.440 32.440 32.117 0.323 RESID 10 (K): H 7.328 7.328 7.466 -0.138 RESID 11 (N): N 116.960 116.960 114.904 2.056 RESID 11 (N): HA 4.545 4.545 4.772 -0.227 RESID 11 (N): C 175.566 175.566 175.046 0.520 RESID 11 (N): CA 55.479 55.479 53.599 1.880 RESID 11 (N): CB 37.528 37.528 39.527 -1.999 RESID 11 (N): H 8.984 8.984 8.797 0.187 RESID 12 (C): N 118.344 118.344 120.192 -1.848 RESID 12 (C): HA 5.126 5.126 4.875 0.251 RESID 12 (C): C 175.014 175.014 173.429 1.585 RESID 12 (C): CA 59.549 59.549 57.647 1.902 RESID 12 (C): CB 29.319 29.319 28.402 0.917 RESID 12 (C): H 8.460 8.460 7.703 0.757 RESID 13 (V): N 128.765 128.765 126.712 2.053 RESID 13 (V): HA 4.389 4.389 4.399 -0.010 RESID 13 (V): C 174.912 174.912 174.969 -0.057 RESID 13 (V): CA 62.294 62.294 61.977 0.317 RESID 13 (V): CB 33.468 33.468 32.212 1.256 RESID 13 (V): H 9.878 9.878 8.963 0.915 RESID 14 (I): N 128.270 128.270 128.613 -0.343 RESID 14 (I): HA 5.200 5.200 4.755 0.445 RESID 14 (I): C 174.098 174.098 174.485 -0.387 RESID 14 (I): CA 60.304 60.304 59.889 0.415 RESID 14 (I): CB 41.544 41.544 40.153 1.391 RESID 14 (I): H 8.841 8.841 8.544 0.296 RESID 15 (Y): N 125.475 125.475 129.290 -3.815 RESID 15 (Y): HA 5.109 5.109 5.110 -0.001 RESID 15 (Y): C 173.023 173.023 174.025 -1.002 RESID 15 (Y): CA 55.886 55.886 55.914 -0.028 RESID 15 (Y): CB 42.813 42.813 40.612 2.201 RESID 15 (Y): H 8.023 8.023 9.109 -1.086 RESID 16 (I): N 128.262 128.262 129.275 -1.013 RESID 16 (I): HA 4.367 4.367 4.346 0.021 RESID 16 (I): C 173.895 173.895 174.783 -0.888 RESID 16 (I): CA 59.688 59.688 60.972 -1.284 RESID 16 (I): CB 36.912 36.912 38.433 -1.521 RESID 16 (I): H 8.708 8.708 8.299 0.409 RESID 17 (N): N 126.842 126.842 125.047 1.795 RESID 17 (N): HA 4.661 4.661 4.765 -0.104 RESID 17 (N): C 174.171 174.171 174.622 -0.451 RESID 17 (N): CA 52.887 52.887 52.012 0.875 RESID 17 (N): CB 42.944 42.944 41.792 1.152 RESID 17 (N): H 8.974 8.974 8.633 0.341 RESID 18 (G): N 113.508 113.508 112.344 1.164 RESID 18 (G): C 172.529 172.529 173.995 -1.466 RESID 18 (G): CA 45.185 45.185 45.025 0.160 RESID 18 (G): H 8.727 8.727 8.325 0.402 RESID 19 (Y): N 121.021 121.021 122.336 -1.315 RESID 19 (Y): HA 4.450 4.450 4.496 -0.046 RESID 19 (Y): C 176.147 176.147 175.108 1.039 RESID 19 (Y): CA 58.982 58.982 58.751 0.231 RESID 19 (Y): CB 38.701 38.701 38.508 0.193 RESID 19 (Y): H 8.651 8.651 8.694 -0.043 RESID 20 (T): N 117.677 117.677 113.235 4.442 RESID 20 (T): HA 4.279 4.279 4.579 -0.300 RESID 20 (T): C 171.803 171.803 172.636 -0.833 RESID 20 (T): CA 59.986 59.986 60.631 -0.645 RESID 20 (T): CB 73.362 73.362 71.644 1.718 RESID 20 (T): H 7.242 7.242 8.282 -1.040 RESID 21 (K): N 120.592 120.592 124.730 -4.138 RESID 21 (K): HA 4.047 4.047 4.842 -0.795 RESID 21 (K): CA 54.030 54.030 52.239 1.791 RESID 21 (K): CB 34.826 34.826 32.894 1.932 RESID 21 (K): H 7.718 7.718 8.442 -0.724 RESID 22 (P): HA 4.590 4.590 4.439 0.151 RESID 22 (P): C 175.043 175.043 176.908 -1.865 RESID 22 (P): CA 62.948 62.948 62.498 0.450 RESID 22 (P): CB 34.540 34.540 32.331 2.209 RESID 23 (G): N 105.352 105.352 106.555 -1.203 RESID 23 (G): C 172.762 172.762 175.936 -3.174 RESID 23 (G): CA 44.880 44.880 44.351 0.529 RESID 23 (G): H 8.356 8.356 8.461 -0.105 RESID 24 (R): N 119.274 119.274 122.059 -2.785 RESID 24 (R): HA 3.275 3.275 3.590 -0.315 RESID 24 (R): C 176.263 176.263 178.061 -1.798 RESID 24 (R): CA 59.920 59.920 58.685 1.235 RESID 24 (R): CB 30.331 30.331 29.375 0.956 RESID 24 (R): H 7.813 7.813 8.682 -0.869 RESID 25 (L): N 116.403 116.403 116.001 0.402 RESID 25 (L): HA 3.690 3.690 4.278 -0.588 RESID 25 (L): C 179.562 179.562 178.754 0.808 RESID 25 (L): CA 58.391 58.391 57.468 0.923 RESID 25 (L): CB 40.844 40.844 40.863 -0.019 RESID 25 (L): H 8.156 8.156 7.892 0.264 RESID 26 (Q): N 118.294 118.294 119.084 -0.790 RESID 26 (Q): HA 3.966 3.966 4.293 -0.327 RESID 26 (Q): C 179.358 179.358 178.582 0.776 RESID 26 (Q): CA 59.322 59.322 57.730 1.592 RESID 26 (Q): CB 28.057 28.057 28.411 -0.354 RESID 26 (Q): H 7.423 7.423 7.514 -0.091 RESID 27 (L): N 119.419 119.419 119.607 -0.188 RESID 27 (L): HA 3.928 3.928 3.694 0.234 RESID 27 (L): C 178.777 178.777 178.910 -0.133 RESID 27 (L): CA 58.024 58.024 58.231 -0.207 RESID 27 (L): CB 41.890 41.890 41.555 0.335 RESID 27 (L): H 8.127 8.127 8.016 0.111 RESID 28 (H): N 118.332 118.332 117.396 0.936 RESID 28 (H): HA 3.742 3.742 3.866 -0.124 RESID 28 (H): C 177.121 177.121 177.610 -0.489 RESID 28 (H): CA 57.798 57.798 59.325 -1.527 RESID 28 (H): CB 29.441 29.441 29.497 -0.056 RESID 28 (H): H 8.727 8.727 7.885 0.842 RESID 29 (E): N 116.699 116.699 119.221 -2.522 RESID 29 (E): HA 3.978 3.978 3.908 0.070 RESID 29 (E): C 178.951 178.951 179.071 -0.120 RESID 29 (E): CA 59.276 59.276 59.033 0.243 RESID 29 (E): CB 29.684 29.684 29.497 0.187 RESID 29 (E): H 7.518 7.518 7.630 -0.112 RESID 30 (M): N 118.090 118.090 117.020 1.070 RESID 30 (M): HA 4.055 4.055 4.166 -0.111 RESID 30 (M): C 177.992 177.992 178.607 -0.615 RESID 30 (M): CA 60.040 60.040 58.036 2.004 RESID 30 (M): CB 34.522 34.522 32.038 2.485 RESID 30 (M): H 7.766 7.766 7.800 -0.034 RESID 31 (I): N 118.458 118.458 118.181 0.277 RESID 31 (I): HA 3.252 3.252 3.124 0.128 RESID 31 (I): C 178.007 178.007 178.318 -0.311 RESID 31 (I): CA 64.891 64.891 64.505 0.386 RESID 31 (I): CB 38.182 38.182 37.592 0.590 RESID 31 (I): H 8.337 8.337 7.422 0.915 RESID 32 (V): N 117.878 117.878 120.216 -2.338 RESID 32 (V): HA 4.003 4.003 4.062 -0.059 RESID 32 (V): C 180.884 180.884 178.734 2.150 RESID 32 (V): CA 65.376 65.376 66.379 -1.003 RESID 32 (V): CB 31.997 31.997 31.686 0.311 RESID 32 (V): H 7.888 7.888 7.663 0.225 RESID 33 (L): N 123.609 123.609 117.350 6.259 RESID 33 (L): HA 4.073 4.073 4.109 -0.036 RESID 33 (L): C 177.498 177.498 177.221 0.277 RESID 33 (L): CA 57.662 57.662 56.810 0.852 RESID 33 (L): CB 42.290 42.290 40.535 1.755 RESID 33 (L): H 8.281 8.281 7.819 0.462 RESID 34 (H): N 113.272 113.272 114.797 -1.525 RESID 34 (H): HA 4.715 4.715 4.758 -0.043 RESID 34 (H): C 175.464 175.464 175.773 -0.309 RESID 34 (H): CA 56.396 56.396 55.416 0.980 RESID 34 (H): CB 29.768 29.768 30.662 -0.894 RESID 34 (H): H 7.319 7.319 7.471 -0.152 RESID 35 (G): N 104.307 104.307 108.077 -3.770 RESID 35 (G): C 174.985 174.985 173.893 1.092 RESID 35 (G): CA 47.314 47.314 45.593 1.721 RESID 35 (G): H 7.392 7.392 8.053 -0.661 RESID 36 (G): N 108.630 108.630 106.726 1.904 RESID 36 (G): C 171.701 171.701 172.595 -0.894 RESID 36 (G): CA 44.392 44.392 43.770 0.622 RESID 36 (G): H 8.763 8.763 7.858 0.905 RESID 37 (K): N 115.119 115.119 119.925 -4.806 RESID 37 (K): HA 4.614 4.614 4.967 -0.353 RESID 37 (K): C 174.302 174.302 175.110 -0.808 RESID 37 (K): CA 54.319 54.319 53.736 0.583 RESID 37 (K): CB 37.250 37.250 36.230 1.020 RESID 37 (K): H 7.406 7.406 8.000 -0.594 RESID 38 (F): N 117.196 117.196 120.891 -3.695 RESID 38 (F): HA 5.888 5.888 5.565 0.323 RESID 38 (F): C 173.604 173.604 173.977 -0.373 RESID 38 (F): CA 54.852 54.852 54.859 -0.007 RESID 38 (F): CB 43.379 43.379 41.657 1.722 RESID 38 (F): H 7.844 7.844 8.263 -0.419 RESID 39 (L): N 119.576 119.576 121.362 -1.786 RESID 39 (L): HA 4.604 4.604 4.654 -0.050 RESID 39 (L): CA 52.661 52.661 52.987 -0.326 RESID 39 (L): CB 45.901 45.901 46.667 -0.766 RESID 39 (L): H 8.223 8.223 8.645 -0.422 RESID 40 (H): HA 4.639 4.639 4.485 0.154 RESID 40 (H): C 174.694 174.694 174.828 -0.134 RESID 40 (H): CA 58.670 58.670 57.651 1.019 RESID 40 (H): CB 31.890 31.890 30.353 1.537 RESID 41 (Y): N 115.005 115.005 117.647 -2.642 RESID 41 (Y): HA 4.660 4.660 4.406 0.254 RESID 41 (Y): C 173.023 173.023 173.556 -0.533 RESID 41 (Y): CA 55.898 55.898 57.350 -1.452 RESID 41 (Y): CB 40.313 40.313 40.654 -0.341 RESID 41 (Y): H 7.363 7.363 7.928 -0.565 RESID 42 (L): N 121.687 121.687 124.156 -2.469 RESID 42 (L): HA 3.888 3.888 4.358 -0.470 RESID 42 (L): CA 54.041 54.041 54.206 -0.165 RESID 42 (L): CB 41.096 41.096 41.259 -0.163 RESID 42 (L): H 8.252 8.252 7.546 0.706 RESID 46 (K): HA 4.234 4.234 4.242 -0.008 RESID 46 (K): CA 56.885 56.885 57.833 -0.948 RESID 46 (K): CB 32.542 32.542 31.887 0.655 RESID 47 (T): HA 4.168 4.168 4.419 -0.251 RESID 47 (T): C 174.186 174.186 173.211 0.975 RESID 47 (T): CA 62.706 62.706 61.864 0.842 RESID 47 (T): CB 69.762 69.762 69.302 0.460 RESID 48 (V): N 123.218 123.218 119.672 3.546 RESID 48 (V): HA 3.843 3.843 4.480 -0.637 RESID 48 (V): C 174.985 174.985 174.626 0.359 RESID 48 (V): CA 62.146 62.146 60.918 1.228 RESID 48 (V): CB 33.167 33.167 34.974 -1.807 RESID 48 (V): H 7.771 7.771 7.364 0.407 RESID 49 (T): N 116.982 116.982 118.067 -1.085 RESID 49 (T): HA 4.319 4.319 4.462 -0.143 RESID 49 (T): C 176.118 176.118 173.912 2.206 RESID 49 (T): CA 62.831 62.831 61.726 1.105 RESID 49 (T): CB 69.114 69.114 70.388 -1.274 RESID 49 (T): H 9.798 9.798 8.358 1.440 RESID 50 (H): N 121.799 121.799 119.386 2.413 RESID 50 (H): HA 4.916 4.916 5.294 -0.378 RESID 50 (H): C 172.849 172.849 173.313 -0.464 RESID 50 (H): CA 56.654 56.654 54.575 2.079 RESID 50 (H): CB 34.649 34.649 33.296 1.353 RESID 50 (H): H 7.596 7.596 8.117 -0.521 RESID 51 (I): N 123.013 123.013 125.113 -2.100 RESID 51 (I): HA 4.980 4.980 4.824 0.156 RESID 51 (I): C 174.505 174.505 175.121 -0.616 RESID 51 (I): CA 58.967 58.967 60.119 -1.152 RESID 51 (I): CB 39.153 39.153 39.980 -0.827 RESID 51 (I): H 8.996 8.996 8.177 0.819 RESID 52 (V): N 127.413 127.413 129.224 -1.811 RESID 52 (V): HA 5.302 5.302 4.932 0.370 RESID 52 (V): C 174.084 174.084 174.533 -0.449 RESID 52 (V): CA 59.207 59.207 61.674 -2.467 RESID 52 (V): CB 33.259 33.259 32.352 0.907 RESID 52 (V): H 8.821 8.821 8.488 0.333 RESID 53 (A): N 127.601 127.601 130.126 -2.525 RESID 53 (A): HA 4.622 4.622 5.571 -0.949 RESID 53 (A): C 174.680 174.680 175.897 -1.217 RESID 53 (A): CA 50.910 50.910 50.273 0.637 RESID 53 (A): CB 23.160 23.160 23.228 -0.068 RESID 53 (A): H 8.967 8.967 8.760 0.207 RESID 54 (S): N 113.005 113.005 115.340 -2.335 RESID 54 (S): HA 4.657 4.657 4.694 -0.037 RESID 54 (S): C 174.229 174.229 174.607 -0.378 RESID 54 (S): CA 59.671 59.671 59.028 0.643 RESID 54 (S): CB 64.852 64.852 64.602 0.250 RESID 54 (S): H 9.303 9.303 8.347 0.956 RESID 55 (N): N 117.475 117.475 120.168 -2.693 RESID 55 (N): HA 4.601 4.601 5.009 -0.408 RESID 55 (N): C 173.052 173.052 173.105 -0.053 RESID 55 (N): CA 53.125 53.125 53.107 0.018 RESID 55 (N): CB 40.610 40.610 40.147 0.463 RESID 55 (N): H 7.917 7.917 8.071 -0.154 RESID 56 (L): N 122.146 122.146 124.600 -2.454 RESID 56 (L): HA 4.800 4.800 4.809 -0.009 RESID 56 (L): CA 51.905 51.905 52.376 -0.471 RESID 56 (L): CB 44.592 44.592 45.562 -0.970 RESID 56 (L): H 8.792 8.792 8.407 0.385 RESID 57 (P): HA 4.565 4.565 4.525 0.040 RESID 57 (P): CA 62.190 62.190 63.066 -0.876 RESID 57 (P): CB 32.499 32.499 32.310 0.189 RESID 58 (L): HA 3.920 3.920 3.910 0.010 RESID 58 (L): C 178.806 178.806 178.622 0.184 RESID 58 (L): CA 59.172 59.172 59.026 0.146 RESID 58 (L): CB 41.589 41.589 41.680 -0.091 RESID 59 (K): N 115.039 115.039 118.267 -3.228 RESID 59 (K): HA 3.972 3.972 4.044 -0.072 RESID 59 (K): C 179.053 179.053 178.949 0.104 RESID 59 (K): CA 59.524 59.524 58.741 0.783 RESID 59 (K): CB 32.411 32.411 31.554 0.857 RESID 59 (K): H 8.763 8.763 8.274 0.489 RESID 60 (K): N 116.433 116.433 120.292 -3.859 RESID 60 (K): HA 3.960 3.960 3.874 0.086 RESID 60 (K): C 176.874 176.874 178.840 -1.966 RESID 60 (K): CA 55.721 55.721 58.426 -2.705 RESID 60 (K): CB 31.933 31.933 31.998 -0.066 RESID 60 (K): H 7.158 7.158 8.138 -0.980 RESID 61 (R): N 120.369 120.369 118.454 1.915 RESID 61 (R): HA 3.824 3.824 4.205 -0.381 RESID 61 (R): C 179.213 179.213 178.200 1.013 RESID 61 (R): CA 59.814 59.814 59.075 0.739 RESID 61 (R): CB 29.870 29.870 30.292 -0.422 RESID 61 (R): H 7.902 7.902 7.834 0.068 RESID 62 (I): N 117.956 117.956 117.184 0.772 RESID 62 (I): HA 3.808 3.808 3.868 -0.060 RESID 62 (I): C 178.966 178.966 178.210 0.756 RESID 62 (I): CA 64.162 64.162 64.339 -0.177 RESID 62 (I): CB 38.019 38.019 38.198 -0.179 RESID 62 (I): H 7.727 7.727 7.862 -0.135 RESID 63 (E): N 121.877 121.877 121.227 0.650 RESID 63 (E): HA 3.950 3.950 4.186 -0.236 RESID 63 (E): C 178.792 178.792 178.800 -0.008 RESID 63 (E): CA 59.302 59.302 59.271 0.031 RESID 63 (E): CB 29.822 29.822 29.930 -0.108 RESID 63 (E): H 7.713 7.713 7.826 -0.113 RESID 64 (F): N 115.684 115.684 117.963 -2.279 RESID 64 (F): HA 5.078 5.078 4.920 0.158 RESID 64 (F): C 175.886 175.886 176.513 -0.627 RESID 64 (F): CA 53.859 53.859 55.529 -1.669 RESID 64 (F): CB 37.431 37.431 37.549 -0.118 RESID 64 (F): H 8.077 8.077 8.082 -0.005 RESID 65 (A): N 122.616 122.616 123.211 -0.595 RESID 65 (A): HA 4.164 4.164 4.334 -0.170 RESID 65 (A): C 178.356 178.356 178.319 0.037 RESID 65 (A): CA 55.421 55.421 54.037 1.384 RESID 65 (A): CB 19.243 19.243 18.799 0.445 RESID 65 (A): H 7.290 7.290 7.288 0.002 RESID 66 (N): N 112.567 112.567 114.776 -2.209 RESID 66 (N): HA 4.605 4.605 4.549 0.056 RESID 66 (N): C 174.374 174.374 174.377 -0.003 RESID 66 (N): CA 53.354 53.354 54.707 -1.353 RESID 66 (N): CB 37.919 37.919 38.935 -1.016 RESID 66 (N): H 8.602 8.602 7.989 0.613 RESID 67 (Y): N 118.682 118.682 117.510 1.172 RESID 67 (Y): HA 4.528 4.528 4.442 0.086 RESID 67 (Y): C 175.072 175.072 175.271 -0.199 RESID 67 (Y): CA 56.641 56.641 56.966 -0.325 RESID 67 (Y): CB 40.822 40.822 41.562 -0.740 RESID 67 (Y): H 7.873 7.873 7.595 0.278 RESID 68 (K): N 121.419 121.419 123.247 -1.828 RESID 68 (K): HA 3.800 3.800 4.244 -0.444 RESID 68 (K): C 174.491 174.491 175.507 -1.016 RESID 68 (K): CA 56.246 56.246 55.552 0.694 RESID 68 (K): CB 32.664 32.664 30.613 2.051 RESID 68 (K): H 7.771 7.771 8.344 -0.573 RESID 69 (V): N 126.113 126.113 122.046 4.067 RESID 69 (V): HA 5.182 5.182 4.846 0.336 RESID 69 (V): C 176.365 176.365 175.624 0.741 RESID 69 (V): CA 60.879 60.879 61.447 -0.568 RESID 69 (V): CB 32.355 32.355 32.574 -0.219 RESID 69 (V): H 8.384 8.384 7.888 0.496 RESID 70 (V): N 120.358 120.358 120.884 -0.526 RESID 70 (V): HA 5.377 5.377 5.119 0.258 RESID 70 (V): C 174.040 174.040 175.085 -1.045 RESID 70 (V): CA 57.849 57.849 59.539 -1.690 RESID 70 (V): CB 36.753 36.753 36.525 0.228 RESID 70 (V): H 9.390 9.390 8.628 0.762 RESID 71 (S): N 114.634 114.634 114.888 -0.254 RESID 71 (S): HA 5.630 5.630 5.731 -0.101 RESID 71 (S): CA 60.584 60.584 55.347 5.237 RESID 71 (S): CB 60.367 60.367 63.194 -2.827 RESID 71 (S): H 8.354 8.354 8.498 -0.144 RESID 72 (P): HA 4.136 4.136 4.372 -0.236 RESID 72 (P): C 177.193 177.193 177.766 -0.573 RESID 72 (P): CA 65.062 65.062 65.475 -0.413 RESID 72 (P): CB 32.339 32.339 31.678 0.661 RESID 73 (D): N 115.868 115.868 118.436 -2.568 RESID 73 (D): HA 4.202 4.202 4.362 -0.160 RESID 73 (D): C 175.450 175.450 177.864 -2.414 RESID 73 (D): CA 56.426 56.426 58.596 -2.171 RESID 73 (D): CB 39.355 39.355 39.968 -0.613 RESID 73 (D): H 8.427 8.427 8.588 -0.161 RESID 74 (W): N 121.252 121.252 121.380 -0.128 RESID 74 (W): HA 2.618 2.618 3.325 -0.707 RESID 74 (W): C 178.472 178.472 177.439 1.033 RESID 74 (W): CA 61.015 61.015 61.471 -0.456 RESID 74 (W): CB 28.730 28.730 29.233 -0.503 RESID 74 (W): H 7.833 7.833 7.637 0.196 RESID 75 (I): N 116.185 116.185 119.556 -3.371 RESID 75 (I): HA 3.244 3.244 3.690 -0.446 RESID 75 (I): C 176.728 176.728 178.179 -1.451 RESID 75 (I): CA 62.895 62.895 64.105 -1.210 RESID 75 (I): CB 37.221 37.221 37.719 -0.498 RESID 75 (I): H 6.969 6.969 7.427 -0.458 RESID 76 (V): N 117.042 117.042 119.959 -2.917 RESID 76 (V): HA 3.196 3.196 3.484 -0.288 RESID 76 (V): C 178.675 178.675 178.142 0.533 RESID 76 (V): CA 66.945 66.945 66.879 0.066 RESID 76 (V): CB 32.645 32.645 30.868 1.777 RESID 76 (V): H 7.056 7.056 8.053 -0.997 RESID 77 (D): N 120.009 120.009 118.231 1.778 RESID 77 (D): HA 4.304 4.304 4.344 -0.040 RESID 77 (D): C 178.515 178.515 178.000 0.515 RESID 77 (D): CA 56.998 56.998 57.370 -0.372 RESID 77 (D): CB 38.850 38.850 41.028 -2.178 RESID 77 (D): H 9.171 9.171 7.890 1.281 RESID 78 (S): N 117.973 117.973 115.679 2.294 RESID 78 (S): HA 4.391 4.391 4.023 0.368 RESID 78 (S): C 175.290 175.290 176.382 -1.092 RESID 78 (S): CA 62.948 62.948 61.484 1.464 RESID 78 (S): CB 63.080 63.080 62.877 0.203 RESID 78 (S): H 7.056 7.056 7.539 -0.483 RESID 79 (V): N 119.889 119.889 121.701 -1.812 RESID 79 (V): HA 2.908 2.908 2.901 0.007 RESID 79 (V): C 179.169 179.169 177.565 1.604 RESID 79 (V): CA 66.864 66.864 65.015 1.849 RESID 79 (V): CB 30.830 30.830 31.016 -0.186 RESID 79 (V): H 7.596 7.596 7.707 -0.111 RESID 80 (K): N 121.062 121.062 118.759 2.303 RESID 80 (K): HA 3.890 3.890 4.052 -0.162 RESID 80 (K): C 178.806 178.806 178.562 0.244 RESID 80 (K): CA 59.779 59.779 58.795 0.984 RESID 80 (K): CB 32.331 32.331 32.541 -0.209 RESID 80 (K): H 7.946 7.946 7.386 0.560 RESID 81 (E): N 115.870 115.870 115.864 0.006 RESID 81 (E): HA 4.128 4.128 4.350 -0.222 RESID 81 (E): C 174.912 174.912 176.142 -1.230 RESID 81 (E): CA 56.470 56.470 55.979 0.491 RESID 81 (E): CB 29.613 29.613 29.855 -0.242 RESID 81 (E): H 8.063 8.063 8.000 0.063 RESID 82 (A): N 122.380 122.380 120.658 1.722 RESID 82 (A): HA 3.708 3.708 4.125 -0.417 RESID 82 (A): C 175.711 175.711 176.122 -0.411 RESID 82 (A): CA 52.461 52.461 53.317 -0.856 RESID 82 (A): CB 16.581 16.581 17.285 -0.704 RESID 82 (A): H 7.931 7.931 7.774 0.157 RESID 83 (R): N 115.619 115.619 114.447 1.172 RESID 83 (R): HA 4.190 4.190 4.651 -0.461 RESID 83 (R): C 172.050 172.050 173.842 -1.792 RESID 83 (R): CA 55.162 55.162 53.648 1.514 RESID 83 (R): CB 32.355 32.355 32.886 -0.531 RESID 83 (R): H 8.165 8.165 7.535 0.630 RESID 84 (L): N 120.648 120.648 122.111 -1.463 RESID 84 (L): HA 3.716 3.716 4.363 -0.647 RESID 84 (L): C 176.917 176.917 175.483 1.434 RESID 84 (L): CA 54.985 54.985 54.732 0.253 RESID 84 (L): CB 41.311 41.311 42.220 -0.909 RESID 84 (L): H 8.325 8.325 8.394 -0.069 RESID 85 (L): N 132.955 132.955 128.794 4.161 RESID 85 (L): HA 4.597 4.597 4.991 -0.394 RESID 85 (L): CA 53.648 53.648 51.472 2.176 RESID 85 (L): CB 40.363 40.363 43.389 -3.026 RESID 85 (L): H 7.946 7.946 8.216 -0.270 RESID 86 (P): HA 4.585 4.585 4.707 -0.122 RESID 86 (P): C 178.835 178.835 177.706 1.129 RESID 86 (P): CA 63.775 63.775 63.172 0.603 RESID 86 (P): CB 31.549 31.549 31.277 0.272 RESID 87 (W): N 128.323 128.323 126.629 1.694 RESID 87 (W): HA 3.635 3.635 3.467 0.168 RESID 87 (W): C 177.963 177.963 177.011 0.952 RESID 87 (W): CA 59.553 59.553 59.278 0.275 RESID 87 (W): CB 26.961 26.961 27.409 -0.448 RESID 87 (W): H 8.369 8.369 8.731 -0.362 RESID 88 (Q): N 120.928 120.928 118.960 1.968 RESID 88 (Q): HA 2.905 2.905 3.405 -0.500 RESID 88 (Q): C 178.196 178.196 177.638 0.558 RESID 88 (Q): CA 59.922 59.922 57.776 2.146 RESID 88 (Q): CB 26.460 26.460 27.332 -0.873 RESID 88 (Q): H 8.354 8.354 7.781 0.573 RESID 89 (N): N 116.452 116.452 118.292 -1.840 RESID 89 (N): HA 4.299 4.299 4.461 -0.162 RESID 89 (N): C 174.752 174.752 175.711 -0.959 RESID 89 (N): CA 54.131 54.131 54.875 -0.744 RESID 89 (N): CB 37.361 37.361 38.476 -1.115 RESID 89 (N): H 7.304 7.304 7.781 -0.477 RESID 90 (Y): N 118.336 118.336 114.838 3.498 RESID 90 (Y): HA 4.614 4.614 4.663 -0.049 RESID 90 (Y): C 174.534 174.534 175.264 -0.730 RESID 90 (Y): CA 57.534 57.534 56.856 0.678 RESID 90 (Y): CB 40.153 40.153 39.105 1.048 RESID 90 (Y): H 8.048 8.048 7.612 0.436 RESID 91 (S): N 114.053 114.053 116.357 -2.304 RESID 91 (S): HA 5.015 5.015 4.764 0.251 RESID 91 (S): C 176.205 176.205 175.367 0.838 RESID 91 (S): CA 58.037 58.037 58.536 -0.499 RESID 91 (S): CB 64.342 64.342 63.427 0.915 RESID 91 (S): H 7.012 7.012 7.315 -0.303 RESID 92 (L): N 126.106 126.106 129.320 -3.214 RESID 92 (L): HA 4.605 4.605 4.645 -0.040 RESID 92 (L): C 177.687 177.687 177.716 -0.029 RESID 92 (L): CA 55.405 55.405 54.709 0.696 RESID 92 (L): CB 42.887 42.887 41.468 1.419 RESID 92 (L): H 8.777 8.777 8.666 0.111 RESID 93 (T): N 112.458 112.458 114.480 -2.022 RESID 93 (T): HA 4.489 4.489 4.216 0.273 RESID 93 (T): C 173.851 173.851 174.482 -0.631 RESID 93 (T): CA 61.318 61.318 64.538 -3.220 RESID 93 (T): CB 69.853 69.853 68.839 1.014 RESID 93 (T): H 8.252 8.252 7.635 0.617 N HA C CA CB H RESID 7 (K): ----- -0.044 0.528 -0.728 0.085 ----- RESID 8 (I): -2.259 -0.020 0.998 1.412 1.182 0.127 RESID 9 (F): 0.947 0.189 -1.425 0.416 -0.465 0.795 RESID 10 (K): -0.955 -0.118 -0.455 -0.117 0.323 -0.138 RESID 11 (N): 2.056 -0.227 0.520 1.880 -1.999 0.187 RESID 12 (C): -1.848 0.251 1.585 1.902 0.917 0.757 RESID 13 (V): 2.053 -0.010 -0.057 0.317 1.256 0.915 RESID 14 (I): -0.343 0.445 -0.387 0.415 1.391 0.296 RESID 15 (Y): -3.815 -0.001 -1.002 -0.028 2.201 -1.086 RESID 16 (I): -1.013 0.021 -0.888 -1.284 -1.521 0.409 RESID 17 (N): 1.795 -0.104 -0.451 0.875 1.152 0.341 RESID 18 (G): 1.164 ----- -1.466 0.160 ----- 0.402 RESID 19 (Y): -1.315 -0.046 1.039 0.231 0.193 -0.043 RESID 20 (T): 4.442 -0.300 -0.833 -0.645 1.718 -1.040 RESID 21 (K): -4.138 -0.795 ----- 1.791 1.932 -0.724 RESID 22 (P): ----- 0.151 -1.865 0.450 2.209 ----- RESID 23 (G): -1.203 ----- -3.174 0.529 ----- -0.105 RESID 24 (R): -2.785 -0.315 -1.798 1.235 0.956 -0.869 RESID 25 (L): 0.402 -0.588 0.808 0.923 -0.019 0.264 RESID 26 (Q): -0.790 -0.327 0.776 1.592 -0.354 -0.091 RESID 27 (L): -0.188 0.234 -0.133 -0.207 0.335 0.111 RESID 28 (H): 0.936 -0.124 -0.489 -1.527 -0.056 0.842 RESID 29 (E): -2.522 0.070 -0.120 0.243 0.187 -0.112 RESID 30 (M): 1.070 -0.111 -0.615 2.004 2.485 -0.034 RESID 31 (I): 0.277 0.128 -0.311 0.386 0.590 0.915 RESID 32 (V): -2.338 -0.059 2.150 -1.003 0.311 0.225 RESID 33 (L): 6.259 -0.036 0.277 0.852 1.755 0.462 RESID 34 (H): -1.525 -0.043 -0.309 0.980 -0.894 -0.152 RESID 35 (G): -3.770 ----- 1.092 1.721 ----- -0.661 RESID 36 (G): 1.904 ----- -0.894 0.622 ----- 0.905 RESID 37 (K): -4.806 -0.353 -0.808 0.583 1.020 -0.594 RESID 38 (F): -3.695 0.323 -0.373 -0.007 1.722 -0.419 RESID 39 (L): -1.786 -0.050 ----- -0.326 -0.766 -0.422 RESID 40 (H): ----- 0.154 -0.134 1.019 1.537 ----- RESID 41 (Y): -2.642 0.254 -0.533 -1.452 -0.341 -0.565 RESID 42 (L): -2.469 -0.470 ----- -0.165 -0.163 0.706 RESID 46 (K): ----- -0.008 ----- -0.948 0.655 ----- RESID 47 (T): ----- -0.251 0.975 0.842 0.460 ----- RESID 48 (V): 3.546 -0.637 0.359 1.228 -1.807 0.407 RESID 49 (T): -1.085 -0.143 2.206 1.105 -1.274 1.440 RESID 50 (H): 2.413 -0.378 -0.464 2.079 1.353 -0.521 RESID 51 (I): -2.100 0.156 -0.616 -1.152 -0.827 0.819 RESID 52 (V): -1.811 0.370 -0.449 -2.467 0.907 0.333 RESID 53 (A): -2.525 -0.949 -1.217 0.637 -0.068 0.207 RESID 54 (S): -2.335 -0.037 -0.378 0.643 0.250 0.956 RESID 55 (N): -2.693 -0.408 -0.053 0.018 0.463 -0.154 RESID 56 (L): -2.454 -0.009 ----- -0.471 -0.970 0.385 RESID 57 (P): ----- 0.040 ----- -0.876 0.189 ----- RESID 58 (L): ----- 0.010 0.184 0.146 -0.091 ----- RESID 59 (K): -3.228 -0.072 0.104 0.783 0.857 0.489 RESID 60 (K): -3.859 0.086 -1.966 -2.705 -0.066 -0.980 RESID 61 (R): 1.915 -0.381 1.013 0.739 -0.422 0.068 RESID 62 (I): 0.772 -0.060 0.756 -0.177 -0.179 -0.135 RESID 63 (E): 0.650 -0.236 -0.008 0.031 -0.108 -0.113 RESID 64 (F): -2.279 0.158 -0.627 -1.669 -0.118 -0.005 RESID 65 (A): -0.595 -0.170 0.037 1.384 0.445 0.002 RESID 66 (N): -2.209 0.056 -0.003 -1.353 -1.016 0.613 RESID 67 (Y): 1.172 0.086 -0.199 -0.325 -0.740 0.278 RESID 68 (K): -1.828 -0.444 -1.016 0.694 2.051 -0.573 RESID 69 (V): 4.067 0.336 0.741 -0.568 -0.219 0.496 RESID 70 (V): -0.526 0.258 -1.045 -1.690 0.228 0.762 RESID 71 (S): -0.254 -0.101 ----- 5.237 -2.827 -0.144 RESID 72 (P): ----- -0.236 -0.573 -0.413 0.661 ----- RESID 73 (D): -2.568 -0.160 -2.414 -2.171 -0.613 -0.161 RESID 74 (W): -0.128 -0.707 1.033 -0.456 -0.503 0.196 RESID 75 (I): -3.371 -0.446 -1.451 -1.210 -0.498 -0.458 RESID 76 (V): -2.917 -0.288 0.533 0.066 1.777 -0.997 RESID 77 (D): 1.778 -0.040 0.515 -0.372 -2.178 1.281 RESID 78 (S): 2.294 0.368 -1.092 1.464 0.203 -0.483 RESID 79 (V): -1.812 0.007 1.604 1.849 -0.186 -0.111 RESID 80 (K): 2.303 -0.162 0.244 0.984 -0.209 0.560 RESID 81 (E): 0.006 -0.222 -1.230 0.491 -0.242 0.063 RESID 82 (A): 1.722 -0.417 -0.411 -0.856 -0.704 0.157 RESID 83 (R): 1.172 -0.461 -1.792 1.514 -0.531 0.630 RESID 84 (L): -1.463 -0.647 1.434 0.253 -0.909 -0.069 RESID 85 (L): 4.161 -0.394 ----- 2.176 -3.026 -0.270 RESID 86 (P): ----- -0.122 1.129 0.603 0.272 ----- RESID 87 (W): 1.694 0.168 0.952 0.275 -0.448 -0.362 RESID 88 (Q): 1.968 -0.500 0.558 2.146 -0.873 0.573 RESID 89 (N): -1.840 -0.162 -0.959 -0.744 -1.115 -0.477 RESID 90 (Y): 3.498 -0.049 -0.730 0.678 1.048 0.436 RESID 91 (S): -2.304 0.251 0.838 -0.499 0.915 -0.303 RESID 92 (L): -3.214 -0.040 -0.029 0.696 1.419 0.111 RESID 93 (T): -2.022 0.273 -0.631 -3.220 1.014 0.617 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 75 Average Difference: 0.523 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 89 Average Difference: 0.108 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 76 Average Difference: 0.170 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 85 Average Difference: -0.223 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 81 Average Difference: -0.142 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 75 Average Difference: -0.096 +/- 0.556 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.061 -0.279 RESID 4 (Q): CA 56.878 56.878 56.011 0.867 RESID 4 (Q): CB 29.441 29.441 28.363 1.078 RESID 7 (K): HA 4.554 4.554 4.541 0.013 RESID 7 (K): C 178.298 178.298 177.656 0.642 RESID 7 (K): CA 54.750 54.750 56.084 -1.334 RESID 7 (K): CB 32.593 32.593 31.111 1.482 RESID 8 (I): N 119.676 119.676 121.606 -1.930 RESID 8 (I): HA 3.584 3.584 3.653 -0.069 RESID 8 (I): C 177.164 177.164 176.353 0.811 RESID 8 (I): CA 65.912 65.912 64.066 1.846 RESID 8 (I): CB 38.974 38.974 37.867 1.107 RESID 8 (I): H 7.633 7.633 7.739 -0.106 RESID 9 (F): N 113.639 113.639 112.952 0.687 RESID 9 (F): HA 4.912 4.912 4.724 0.188 RESID 9 (F): C 174.520 174.520 176.881 -2.361 RESID 9 (F): CA 57.039 57.039 57.071 -0.032 RESID 9 (F): CB 37.714 37.714 38.472 -0.758 RESID 9 (F): H 8.403 8.403 7.969 0.434 RESID 10 (K): N 120.104 120.104 122.567 -2.463 RESID 10 (K): HA 4.143 4.143 4.175 -0.032 RESID 10 (K): C 177.600 177.600 177.537 0.063 RESID 10 (K): CA 58.508 58.508 59.297 -0.789 RESID 10 (K): CB 32.440 32.440 32.436 0.004 RESID 10 (K): H 7.328 7.328 7.598 -0.270 RESID 11 (N): N 116.960 116.960 113.681 3.279 RESID 11 (N): HA 4.545 4.545 4.745 -0.200 RESID 11 (N): C 175.566 175.566 175.726 -0.160 RESID 11 (N): CA 55.479 55.479 53.672 1.806 RESID 11 (N): CB 37.528 37.528 38.380 -0.852 RESID 11 (N): H 8.984 8.984 8.610 0.374 RESID 12 (C): N 118.344 118.344 120.625 -2.281 RESID 12 (C): HA 5.126 5.126 4.777 0.349 RESID 12 (C): C 175.014 175.014 173.657 1.357 RESID 12 (C): CA 59.549 59.549 58.078 1.471 RESID 12 (C): CB 29.319 29.319 29.652 -0.333 RESID 12 (C): H 8.460 8.460 7.710 0.750 RESID 13 (V): N 128.765 128.765 126.198 2.567 RESID 13 (V): HA 4.389 4.389 4.365 0.024 RESID 13 (V): C 174.912 174.912 174.673 0.239 RESID 13 (V): CA 62.294 62.294 62.605 -0.312 RESID 13 (V): CB 33.468 33.468 32.380 1.088 RESID 13 (V): H 9.878 9.878 8.989 0.889 RESID 14 (I): N 128.270 128.270 127.372 0.898 RESID 14 (I): HA 5.200 5.200 4.957 0.243 RESID 14 (I): C 174.098 174.098 175.033 -0.935 RESID 14 (I): CA 60.304 60.304 59.819 0.485 RESID 14 (I): CB 41.544 41.544 40.489 1.055 RESID 14 (I): H 8.841 8.841 8.554 0.287 RESID 15 (Y): N 125.475 125.475 129.107 -3.632 RESID 15 (Y): HA 5.109 5.109 5.511 -0.402 RESID 15 (Y): C 173.023 173.023 173.649 -0.626 RESID 15 (Y): CA 55.886 55.886 55.171 0.715 RESID 15 (Y): CB 42.813 42.813 42.071 0.742 RESID 15 (Y): H 8.023 8.023 9.083 -1.060 RESID 16 (I): N 128.262 128.262 126.602 1.660 RESID 16 (I): HA 4.367 4.367 3.859 0.508 RESID 16 (I): C 173.895 173.895 173.686 0.209 RESID 16 (I): CA 59.688 59.688 59.899 -0.211 RESID 16 (I): CB 36.912 36.912 38.460 -1.548 RESID 16 (I): H 8.708 8.708 8.128 0.580 RESID 17 (N): N 126.842 126.842 125.808 1.034 RESID 17 (N): HA 4.661 4.661 4.540 0.121 RESID 17 (N): C 174.171 174.171 174.963 -0.792 RESID 17 (N): CA 52.887 52.887 51.918 0.969 RESID 17 (N): CB 42.944 42.944 40.380 2.564 RESID 17 (N): H 8.974 8.974 8.089 0.885 RESID 18 (G): N 113.508 113.508 113.710 -0.202 RESID 18 (G): C 172.529 172.529 173.763 -1.234 RESID 18 (G): CA 45.185 45.185 44.520 0.666 RESID 18 (G): H 8.727 8.727 8.251 0.476 RESID 19 (Y): N 121.021 121.021 122.425 -1.404 RESID 19 (Y): HA 4.450 4.450 4.604 -0.154 RESID 19 (Y): C 176.147 176.147 175.504 0.643 RESID 19 (Y): CA 58.982 58.982 58.349 0.633 RESID 19 (Y): CB 38.701 38.701 38.477 0.224 RESID 19 (Y): H 8.651 8.651 8.611 0.040 RESID 20 (T): N 117.677 117.677 114.633 3.044 RESID 20 (T): HA 4.279 4.279 4.594 -0.315 RESID 20 (T): C 171.803 171.803 173.215 -1.412 RESID 20 (T): CA 59.986 59.986 59.792 0.194 RESID 20 (T): CB 73.362 73.362 71.303 2.059 RESID 20 (T): H 7.242 7.242 8.114 -0.872 RESID 21 (K): N 120.592 120.592 123.031 -2.439 RESID 21 (K): HA 4.047 4.047 4.728 -0.681 RESID 21 (K): CA 54.030 54.030 52.267 1.763 RESID 21 (K): CB 34.826 34.826 32.410 2.416 RESID 21 (K): H 7.718 7.718 8.490 -0.772 RESID 22 (P): HA 4.590 4.590 4.450 0.140 RESID 22 (P): C 175.043 175.043 176.958 -1.915 RESID 22 (P): CA 62.948 62.948 62.325 0.624 RESID 22 (P): CB 34.540 34.540 32.578 1.962 RESID 23 (G): N 105.352 105.352 106.200 -0.848 RESID 23 (G): C 172.762 172.762 175.952 -3.190 RESID 23 (G): CA 44.880 44.880 44.746 0.134 RESID 23 (G): H 8.356 8.356 8.526 -0.170 RESID 24 (R): N 119.274 119.274 123.016 -3.742 RESID 24 (R): HA 3.275 3.275 3.673 -0.398 RESID 24 (R): C 176.263 176.263 178.201 -1.938 RESID 24 (R): CA 59.920 59.920 58.795 1.125 RESID 24 (R): CB 30.331 30.331 29.500 0.831 RESID 24 (R): H 7.813 7.813 8.685 -0.872 RESID 25 (L): N 116.403 116.403 115.900 0.503 RESID 25 (L): HA 3.690 3.690 4.360 -0.670 RESID 25 (L): C 179.562 179.562 178.861 0.701 RESID 25 (L): CA 58.391 58.391 57.384 1.007 RESID 25 (L): CB 40.844 40.844 40.850 -0.006 RESID 25 (L): H 8.156 8.156 7.965 0.191 RESID 26 (Q): N 118.294 118.294 119.265 -0.971 RESID 26 (Q): HA 3.966 3.966 4.264 -0.298 RESID 26 (Q): C 179.358 179.358 178.515 0.843 RESID 26 (Q): CA 59.322 59.322 57.824 1.498 RESID 26 (Q): CB 28.057 28.057 28.362 -0.305 RESID 26 (Q): H 7.423 7.423 7.617 -0.194 RESID 27 (L): N 119.419 119.419 120.076 -0.657 RESID 27 (L): HA 3.928 3.928 3.651 0.277 RESID 27 (L): C 178.777 178.777 178.914 -0.137 RESID 27 (L): CA 58.024 58.024 58.309 -0.286 RESID 27 (L): CB 41.890 41.890 41.556 0.334 RESID 27 (L): H 8.127 8.127 7.951 0.176 RESID 28 (H): N 118.332 118.332 117.372 0.960 RESID 28 (H): HA 3.742 3.742 3.907 -0.165 RESID 28 (H): C 177.121 177.121 177.653 -0.532 RESID 28 (H): CA 57.798 57.798 60.199 -2.401 RESID 28 (H): CB 29.441 29.441 29.570 -0.129 RESID 28 (H): H 8.727 8.727 8.099 0.628 RESID 29 (E): N 116.699 116.699 119.563 -2.864 RESID 29 (E): HA 3.978 3.978 3.904 0.074 RESID 29 (E): C 178.951 178.951 179.054 -0.103 RESID 29 (E): CA 59.276 59.276 59.036 0.240 RESID 29 (E): CB 29.684 29.684 29.481 0.203 RESID 29 (E): H 7.518 7.518 7.744 -0.226 RESID 30 (M): N 118.090 118.090 118.253 -0.163 RESID 30 (M): HA 4.055 4.055 4.171 -0.116 RESID 30 (M): C 177.992 177.992 178.683 -0.691 RESID 30 (M): CA 60.040 60.040 57.438 2.602 RESID 30 (M): CB 34.522 34.522 31.731 2.791 RESID 30 (M): H 7.766 7.766 7.871 -0.105 RESID 31 (I): N 118.458 118.458 119.540 -1.082 RESID 31 (I): HA 3.252 3.252 3.249 0.003 RESID 31 (I): C 178.007 178.007 178.363 -0.356 RESID 31 (I): CA 64.891 64.891 65.328 -0.437 RESID 31 (I): CB 38.182 38.182 37.375 0.807 RESID 31 (I): H 8.337 8.337 7.825 0.512 RESID 32 (V): N 117.878 117.878 120.209 -2.331 RESID 32 (V): HA 4.003 4.003 4.097 -0.094 RESID 32 (V): C 180.884 180.884 178.995 1.889 RESID 32 (V): CA 65.376 65.376 65.589 -0.213 RESID 32 (V): CB 31.997 31.997 31.053 0.944 RESID 32 (V): H 7.888 7.888 7.950 -0.062 RESID 33 (L): N 123.609 123.609 117.265 6.344 RESID 33 (L): HA 4.073 4.073 4.185 -0.112 RESID 33 (L): C 177.498 177.498 177.906 -0.408 RESID 33 (L): CA 57.662 57.662 55.934 1.728 RESID 33 (L): CB 42.290 42.290 40.070 2.220 RESID 33 (L): H 8.281 8.281 7.852 0.429 RESID 34 (H): N 113.272 113.272 116.678 -3.406 RESID 34 (H): HA 4.715 4.715 4.810 -0.095 RESID 34 (H): C 175.464 175.464 175.674 -0.210 RESID 34 (H): CA 56.396 56.396 55.817 0.579 RESID 34 (H): CB 29.768 29.768 29.371 0.397 RESID 34 (H): H 7.319 7.319 7.656 -0.337 RESID 35 (G): N 104.307 104.307 106.711 -2.404 RESID 35 (G): C 174.985 174.985 175.186 -0.201 RESID 35 (G): CA 47.314 47.314 45.501 1.813 RESID 35 (G): H 7.392 7.392 7.970 -0.578 RESID 36 (G): N 108.630 108.630 108.474 0.156 RESID 36 (G): C 171.701 171.701 173.634 -1.933 RESID 36 (G): CA 44.392 44.392 44.307 0.084 RESID 36 (G): H 8.763 8.763 8.130 0.633 RESID 37 (K): N 115.119 115.119 120.892 -5.773 RESID 37 (K): HA 4.614 4.614 4.913 -0.299 RESID 37 (K): C 174.302 174.302 175.598 -1.296 RESID 37 (K): CA 54.319 54.319 55.228 -0.909 RESID 37 (K): CB 37.250 37.250 35.891 1.359 RESID 37 (K): H 7.406 7.406 8.120 -0.714 RESID 38 (F): N 117.196 117.196 117.812 -0.616 RESID 38 (F): HA 5.888 5.888 5.734 0.154 RESID 38 (F): C 173.604 173.604 173.731 -0.127 RESID 38 (F): CA 54.852 54.852 55.840 -0.988 RESID 38 (F): CB 43.379 43.379 42.109 1.270 RESID 38 (F): H 7.844 7.844 8.135 -0.291 RESID 39 (L): N 119.576 119.576 121.614 -2.038 RESID 39 (L): HA 4.604 4.604 4.563 0.041 RESID 39 (L): CA 52.661 52.661 53.876 -1.215 RESID 39 (L): CB 45.901 45.901 45.684 0.217 RESID 39 (L): H 8.223 8.223 8.512 -0.289 RESID 40 (H): HA 4.639 4.639 4.814 -0.175 RESID 40 (H): C 174.694 174.694 174.158 0.536 RESID 40 (H): CA 58.670 58.670 55.823 2.847 RESID 40 (H): CB 31.890 31.890 32.179 -0.289 RESID 41 (Y): N 115.005 115.005 116.997 -1.992 RESID 41 (Y): HA 4.660 4.660 4.732 -0.072 RESID 41 (Y): C 173.023 173.023 173.992 -0.969 RESID 41 (Y): CA 55.898 55.898 56.363 -0.465 RESID 41 (Y): CB 40.313 40.313 39.585 0.728 RESID 41 (Y): H 7.363 7.363 7.402 -0.039 RESID 42 (L): N 121.687 121.687 124.389 -2.702 RESID 42 (L): HA 3.888 3.888 4.756 -0.868 RESID 42 (L): CA 54.041 54.041 52.933 1.108 RESID 42 (L): CB 41.096 41.096 43.129 -2.033 RESID 42 (L): H 8.252 8.252 8.184 0.068 RESID 46 (K): HA 4.234 4.234 4.454 -0.220 RESID 46 (K): CA 56.885 56.885 57.030 -0.145 RESID 46 (K): CB 32.542 32.542 30.960 1.582 RESID 47 (T): HA 4.168 4.168 4.124 0.044 RESID 47 (T): C 174.186 174.186 174.136 0.050 RESID 47 (T): CA 62.706 62.706 63.640 -0.934 RESID 47 (T): CB 69.762 69.762 69.348 0.414 RESID 48 (V): N 123.218 123.218 117.867 5.351 RESID 48 (V): HA 3.843 3.843 4.295 -0.452 RESID 48 (V): C 174.985 174.985 173.922 1.063 RESID 48 (V): CA 62.146 62.146 60.238 1.908 RESID 48 (V): CB 33.167 33.167 34.947 -1.780 RESID 48 (V): H 7.771 7.771 6.964 0.807 RESID 49 (T): N 116.982 116.982 115.971 1.011 RESID 49 (T): HA 4.319 4.319 4.522 -0.203 RESID 49 (T): C 176.118 176.118 173.469 2.649 RESID 49 (T): CA 62.831 62.831 61.398 1.433 RESID 49 (T): CB 69.114 69.114 69.915 -0.801 RESID 49 (T): H 9.798 9.798 8.009 1.789 RESID 50 (H): N 121.799 121.799 120.186 1.613 RESID 50 (H): HA 4.916 4.916 5.233 -0.317 RESID 50 (H): C 172.849 172.849 172.912 -0.063 RESID 50 (H): CA 56.654 56.654 54.789 1.865 RESID 50 (H): CB 34.649 34.649 33.055 1.594 RESID 50 (H): H 7.596 7.596 7.995 -0.399 RESID 51 (I): N 123.013 123.013 124.307 -1.294 RESID 51 (I): HA 4.980 4.980 4.955 0.025 RESID 51 (I): C 174.505 174.505 175.022 -0.517 RESID 51 (I): CA 58.967 58.967 60.007 -1.040 RESID 51 (I): CB 39.153 39.153 40.711 -1.558 RESID 51 (I): H 8.996 8.996 8.249 0.747 RESID 52 (V): N 127.413 127.413 127.403 0.010 RESID 52 (V): HA 5.302 5.302 4.594 0.708 RESID 52 (V): C 174.084 174.084 174.372 -0.288 RESID 52 (V): CA 59.207 59.207 61.471 -2.264 RESID 52 (V): CB 33.259 33.259 32.615 0.644 RESID 52 (V): H 8.821 8.821 8.590 0.231 RESID 53 (A): N 127.601 127.601 129.165 -1.564 RESID 53 (A): HA 4.622 4.622 5.144 -0.522 RESID 53 (A): C 174.680 174.680 175.988 -1.308 RESID 53 (A): CA 50.910 50.910 50.865 0.045 RESID 53 (A): CB 23.160 23.160 22.930 0.230 RESID 53 (A): H 8.967 8.967 8.495 0.472 RESID 54 (S): N 113.005 113.005 116.939 -3.934 RESID 54 (S): HA 4.657 4.657 4.427 0.230 RESID 54 (S): C 174.229 174.229 174.196 0.033 RESID 54 (S): CA 59.671 59.671 59.679 -0.008 RESID 54 (S): CB 64.852 64.852 63.616 1.236 RESID 54 (S): H 9.303 9.303 8.824 0.479 RESID 55 (N): N 117.475 117.475 118.345 -0.870 RESID 55 (N): HA 4.601 4.601 4.889 -0.288 RESID 55 (N): C 173.052 173.052 173.089 -0.037 RESID 55 (N): CA 53.125 53.125 52.988 0.137 RESID 55 (N): CB 40.610 40.610 40.546 0.064 RESID 55 (N): H 7.917 7.917 8.213 -0.296 RESID 56 (L): N 122.146 122.146 125.086 -2.940 RESID 56 (L): HA 4.800 4.800 4.825 -0.025 RESID 56 (L): CA 51.905 51.905 52.389 -0.484 RESID 56 (L): CB 44.592 44.592 44.698 -0.106 RESID 56 (L): H 8.792 8.792 8.491 0.301 RESID 57 (P): HA 4.565 4.565 4.751 -0.186 RESID 57 (P): CA 62.190 62.190 62.416 -0.226 RESID 57 (P): CB 32.499 32.499 33.064 -0.565 RESID 58 (L): HA 3.920 3.920 3.917 0.003 RESID 58 (L): C 178.806 178.806 178.890 -0.084 RESID 58 (L): CA 59.172 59.172 59.242 -0.070 RESID 58 (L): CB 41.589 41.589 41.603 -0.014 RESID 59 (K): N 115.039 115.039 119.267 -4.228 RESID 59 (K): HA 3.972 3.972 4.088 -0.116 RESID 59 (K): C 179.053 179.053 178.717 0.336 RESID 59 (K): CA 59.524 59.524 59.200 0.323 RESID 59 (K): CB 32.411 32.411 31.468 0.943 RESID 59 (K): H 8.763 8.763 8.337 0.426 RESID 60 (K): N 116.433 116.433 118.873 -2.440 RESID 60 (K): HA 3.960 3.960 4.099 -0.139 RESID 60 (K): C 176.874 176.874 179.328 -2.454 RESID 60 (K): CA 55.721 55.721 58.650 -2.929 RESID 60 (K): CB 31.933 31.933 31.939 -0.006 RESID 60 (K): H 7.158 7.158 8.332 -1.174 RESID 61 (R): N 120.369 120.369 118.970 1.399 RESID 61 (R): HA 3.824 3.824 4.233 -0.409 RESID 61 (R): C 179.213 179.213 178.225 0.988 RESID 61 (R): CA 59.814 59.814 59.330 0.484 RESID 61 (R): CB 29.870 29.870 30.174 -0.304 RESID 61 (R): H 7.902 7.902 7.953 -0.051 RESID 62 (I): N 117.956 117.956 118.902 -0.946 RESID 62 (I): HA 3.808 3.808 3.771 0.037 RESID 62 (I): C 178.966 178.966 178.869 0.097 RESID 62 (I): CA 64.162 64.162 64.561 -0.399 RESID 62 (I): CB 38.019 38.019 37.780 0.239 RESID 62 (I): H 7.727 7.727 7.843 -0.116 RESID 63 (E): N 121.877 121.877 121.264 0.613 RESID 63 (E): HA 3.950 3.950 3.958 -0.008 RESID 63 (E): C 178.792 178.792 178.144 0.648 RESID 63 (E): CA 59.302 59.302 59.120 0.182 RESID 63 (E): CB 29.822 29.822 29.510 0.312 RESID 63 (E): H 7.713 7.713 7.839 -0.126 RESID 64 (F): N 115.684 115.684 115.901 -0.217 RESID 64 (F): HA 5.078 5.078 4.767 0.311 RESID 64 (F): C 175.886 175.886 175.604 0.282 RESID 64 (F): CA 53.859 53.859 55.415 -1.556 RESID 64 (F): CB 37.431 37.431 38.036 -0.605 RESID 64 (F): H 8.077 8.077 7.998 0.079 RESID 65 (A): N 122.616 122.616 123.492 -0.876 RESID 65 (A): HA 4.164 4.164 4.276 -0.112 RESID 65 (A): C 178.356 178.356 177.976 0.380 RESID 65 (A): CA 55.421 55.421 53.960 1.461 RESID 65 (A): CB 19.243 19.243 18.615 0.628 RESID 65 (A): H 7.290 7.290 7.179 0.111 RESID 66 (N): N 112.567 112.567 114.767 -2.200 RESID 66 (N): HA 4.605 4.605 4.489 0.116 RESID 66 (N): C 174.374 174.374 175.083 -0.709 RESID 66 (N): CA 53.354 53.354 54.421 -1.067 RESID 66 (N): CB 37.919 37.919 38.583 -0.664 RESID 66 (N): H 8.602 8.602 8.474 0.128 RESID 67 (Y): N 118.682 118.682 118.903 -0.221 RESID 67 (Y): HA 4.528 4.528 4.520 0.008 RESID 67 (Y): C 175.072 175.072 175.033 0.039 RESID 67 (Y): CA 56.641 56.641 56.206 0.435 RESID 67 (Y): CB 40.822 40.822 39.817 1.005 RESID 67 (Y): H 7.873 7.873 7.337 0.536 RESID 68 (K): N 121.419 121.419 124.160 -2.741 RESID 68 (K): HA 3.800 3.800 4.467 -0.667 RESID 68 (K): C 174.491 174.491 176.191 -1.700 RESID 68 (K): CA 56.246 56.246 55.331 0.915 RESID 68 (K): CB 32.664 32.664 30.905 1.758 RESID 68 (K): H 7.771 7.771 8.396 -0.625 RESID 69 (V): N 126.113 126.113 122.940 3.173 RESID 69 (V): HA 5.182 5.182 4.852 0.330 RESID 69 (V): C 176.365 176.365 175.262 1.103 RESID 69 (V): CA 60.879 60.879 61.980 -1.101 RESID 69 (V): CB 32.355 32.355 31.940 0.415 RESID 69 (V): H 8.384 8.384 7.903 0.481 RESID 70 (V): N 120.358 120.358 118.897 1.461 RESID 70 (V): HA 5.377 5.377 5.246 0.131 RESID 70 (V): C 174.040 174.040 175.287 -1.247 RESID 70 (V): CA 57.849 57.849 58.582 -0.733 RESID 70 (V): CB 36.753 36.753 35.773 0.980 RESID 70 (V): H 9.390 9.390 8.944 0.446 RESID 71 (S): N 114.634 114.634 116.384 -1.750 RESID 71 (S): HA 5.630 5.630 5.443 0.187 RESID 71 (S): CA 60.584 60.584 55.996 4.588 RESID 71 (S): CB 60.367 60.367 62.822 -2.454 RESID 71 (S): H 8.354 8.354 8.181 0.173 RESID 72 (P): HA 4.136 4.136 4.249 -0.113 RESID 72 (P): C 177.193 177.193 177.720 -0.527 RESID 72 (P): CA 65.062 65.062 65.418 -0.356 RESID 72 (P): CB 32.339 32.339 31.791 0.548 RESID 73 (D): N 115.868 115.868 117.760 -1.892 RESID 73 (D): HA 4.202 4.202 4.327 -0.125 RESID 73 (D): C 175.450 175.450 177.712 -2.262 RESID 73 (D): CA 56.426 56.426 58.240 -1.814 RESID 73 (D): CB 39.355 39.355 39.881 -0.526 RESID 73 (D): H 8.427 8.427 8.603 -0.176 RESID 74 (W): N 121.252 121.252 121.495 -0.243 RESID 74 (W): HA 2.618 2.618 3.251 -0.633 RESID 74 (W): C 178.472 178.472 177.274 1.198 RESID 74 (W): CA 61.015 61.015 61.283 -0.268 RESID 74 (W): CB 28.730 28.730 29.152 -0.422 RESID 74 (W): H 7.833 7.833 7.462 0.371 RESID 75 (I): N 116.185 116.185 119.299 -3.114 RESID 75 (I): HA 3.244 3.244 3.703 -0.459 RESID 75 (I): C 176.728 176.728 178.109 -1.381 RESID 75 (I): CA 62.895 62.895 63.955 -1.060 RESID 75 (I): CB 37.221 37.221 37.501 -0.280 RESID 75 (I): H 6.969 6.969 7.427 -0.458 RESID 76 (V): N 117.042 117.042 119.699 -2.657 RESID 76 (V): HA 3.196 3.196 3.409 -0.213 RESID 76 (V): C 178.675 178.675 177.872 0.803 RESID 76 (V): CA 66.945 66.945 67.421 -0.476 RESID 76 (V): CB 32.645 32.645 31.237 1.408 RESID 76 (V): H 7.056 7.056 7.896 -0.840 RESID 77 (D): N 120.009 120.009 118.034 1.975 RESID 77 (D): HA 4.304 4.304 4.362 -0.058 RESID 77 (D): C 178.515 178.515 178.163 0.352 RESID 77 (D): CA 56.998 56.998 57.216 -0.218 RESID 77 (D): CB 38.850 38.850 41.044 -2.194 RESID 77 (D): H 9.171 9.171 7.791 1.380 RESID 78 (S): N 117.973 117.973 115.839 2.134 RESID 78 (S): HA 4.391 4.391 4.170 0.221 RESID 78 (S): C 175.290 175.290 176.663 -1.373 RESID 78 (S): CA 62.948 62.948 61.416 1.532 RESID 78 (S): CB 63.080 63.080 63.097 -0.017 RESID 78 (S): H 7.056 7.056 7.606 -0.550 RESID 79 (V): N 119.889 119.889 122.254 -2.365 RESID 79 (V): HA 2.908 2.908 3.716 -0.808 RESID 79 (V): C 179.169 179.169 178.117 1.052 RESID 79 (V): CA 66.864 66.864 65.700 1.164 RESID 79 (V): CB 30.830 30.830 30.995 -0.165 RESID 79 (V): H 7.596 7.596 7.813 -0.217 RESID 80 (K): N 121.062 121.062 118.602 2.460 RESID 80 (K): HA 3.890 3.890 4.077 -0.187 RESID 80 (K): C 178.806 178.806 178.320 0.486 RESID 80 (K): CA 59.779 59.779 58.533 1.246 RESID 80 (K): CB 32.331 32.331 32.583 -0.252 RESID 80 (K): H 7.946 7.946 7.464 0.482 RESID 81 (E): N 115.870 115.870 117.085 -1.215 RESID 81 (E): HA 4.128 4.128 4.380 -0.252 RESID 81 (E): C 174.912 174.912 176.832 -1.920 RESID 81 (E): CA 56.470 56.470 55.921 0.549 RESID 81 (E): CB 29.613 29.613 29.960 -0.347 RESID 81 (E): H 8.063 8.063 7.863 0.200 RESID 82 (A): N 122.380 122.380 120.652 1.728 RESID 82 (A): HA 3.708 3.708 3.923 -0.215 RESID 82 (A): C 175.711 175.711 176.165 -0.454 RESID 82 (A): CA 52.461 52.461 53.401 -0.940 RESID 82 (A): CB 16.581 16.581 17.535 -0.954 RESID 82 (A): H 7.931 7.931 7.928 0.003 RESID 83 (R): N 115.619 115.619 115.295 0.324 RESID 83 (R): HA 4.190 4.190 4.632 -0.442 RESID 83 (R): C 172.050 172.050 173.565 -1.515 RESID 83 (R): CA 55.162 55.162 53.902 1.260 RESID 83 (R): CB 32.355 32.355 32.547 -0.192 RESID 83 (R): H 8.165 8.165 7.599 0.566 RESID 84 (L): N 120.648 120.648 123.233 -2.585 RESID 84 (L): HA 3.716 3.716 4.360 -0.644 RESID 84 (L): C 176.917 176.917 175.339 1.578 RESID 84 (L): CA 54.985 54.985 54.371 0.614 RESID 84 (L): CB 41.311 41.311 41.995 -0.684 RESID 84 (L): H 8.325 8.325 8.406 -0.081 RESID 85 (L): N 132.955 132.955 129.827 3.128 RESID 85 (L): HA 4.597 4.597 4.950 -0.353 RESID 85 (L): CA 53.648 53.648 51.245 2.403 RESID 85 (L): CB 40.363 40.363 42.497 -2.134 RESID 85 (L): H 7.946 7.946 8.392 -0.446 RESID 86 (P): HA 4.585 4.585 4.241 0.344 RESID 86 (P): C 178.835 178.835 177.820 1.015 RESID 86 (P): CA 63.775 63.775 62.973 0.802 RESID 86 (P): CB 31.549 31.549 31.535 0.014 RESID 87 (W): N 128.323 128.323 125.377 2.946 RESID 87 (W): HA 3.635 3.635 3.895 -0.260 RESID 87 (W): C 177.963 177.963 177.380 0.583 RESID 87 (W): CA 59.553 59.553 59.086 0.467 RESID 87 (W): CB 26.961 26.961 27.600 -0.639 RESID 87 (W): H 8.369 8.369 8.007 0.362 RESID 88 (Q): N 120.928 120.928 119.368 1.560 RESID 88 (Q): HA 2.905 2.905 3.833 -0.928 RESID 88 (Q): C 178.196 178.196 177.021 1.175 RESID 88 (Q): CA 59.922 59.922 58.162 1.760 RESID 88 (Q): CB 26.460 26.460 27.600 -1.140 RESID 88 (Q): H 8.354 8.354 7.995 0.359 RESID 89 (N): N 116.452 116.452 117.152 -0.700 RESID 89 (N): HA 4.299 4.299 4.421 -0.122 RESID 89 (N): C 174.752 174.752 175.658 -0.906 RESID 89 (N): CA 54.131 54.131 54.611 -0.480 RESID 89 (N): CB 37.361 37.361 38.535 -1.174 RESID 89 (N): H 7.304 7.304 7.660 -0.356 RESID 90 (Y): N 118.336 118.336 114.835 3.501 RESID 90 (Y): HA 4.614 4.614 4.596 0.018 RESID 90 (Y): C 174.534 174.534 174.966 -0.432 RESID 90 (Y): CA 57.534 57.534 57.080 0.454 RESID 90 (Y): CB 40.153 40.153 39.400 0.753 RESID 90 (Y): H 8.048 8.048 7.636 0.412 RESID 91 (S): N 114.053 114.053 117.788 -3.735 RESID 91 (S): HA 5.015 5.015 4.639 0.376 RESID 91 (S): C 176.205 176.205 175.087 1.118 RESID 91 (S): CA 58.037 58.037 58.020 0.017 RESID 91 (S): CB 64.342 64.342 62.416 1.926 RESID 91 (S): H 7.012 7.012 7.738 -0.726 RESID 92 (L): N 126.106 126.106 126.153 -0.047 RESID 92 (L): HA 4.605 4.605 4.263 0.342 RESID 92 (L): C 177.687 177.687 178.601 -0.914 RESID 92 (L): CA 55.405 55.405 56.549 -1.144 RESID 92 (L): CB 42.887 42.887 41.026 1.861 RESID 92 (L): H 8.777 8.777 8.286 0.491 RESID 93 (T): N 112.458 112.458 112.162 0.296 RESID 93 (T): HA 4.489 4.489 4.015 0.474 RESID 93 (T): C 173.851 173.851 175.658 -1.807 RESID 93 (T): CA 61.318 61.318 65.600 -4.282 RESID 93 (T): CB 69.853 69.853 68.769 1.084 RESID 93 (T): H 8.252 8.252 7.794 0.458 N HA C CA CB H RESID 7 (K): ----- 0.013 0.642 -1.334 1.482 ----- RESID 8 (I): -1.930 -0.069 0.811 1.846 1.107 -0.106 RESID 9 (F): 0.687 0.188 -2.361 -0.032 -0.758 0.434 RESID 10 (K): -2.463 -0.032 0.063 -0.789 0.004 -0.270 RESID 11 (N): 3.279 -0.200 -0.160 1.806 -0.852 0.374 RESID 12 (C): -2.281 0.349 1.357 1.471 -0.333 0.750 RESID 13 (V): 2.567 0.024 0.239 -0.312 1.088 0.889 RESID 14 (I): 0.898 0.243 -0.935 0.485 1.055 0.287 RESID 15 (Y): -3.632 -0.402 -0.626 0.715 0.742 -1.060 RESID 16 (I): 1.660 0.508 0.209 -0.211 -1.548 0.580 RESID 17 (N): 1.034 0.121 -0.792 0.969 2.564 0.885 RESID 18 (G): -0.202 ----- -1.234 0.666 ----- 0.476 RESID 19 (Y): -1.404 -0.154 0.643 0.633 0.224 0.040 RESID 20 (T): 3.044 -0.315 -1.412 0.194 2.059 -0.872 RESID 21 (K): -2.439 -0.681 ----- 1.763 2.416 -0.772 RESID 22 (P): ----- 0.140 -1.915 0.624 1.962 ----- RESID 23 (G): -0.848 ----- -3.190 0.134 ----- -0.170 RESID 24 (R): -3.742 -0.398 -1.938 1.125 0.831 -0.872 RESID 25 (L): 0.503 -0.670 0.701 1.007 -0.006 0.191 RESID 26 (Q): -0.971 -0.298 0.843 1.498 -0.305 -0.194 RESID 27 (L): -0.657 0.277 -0.137 -0.286 0.334 0.176 RESID 28 (H): 0.960 -0.165 -0.532 -2.401 -0.129 0.628 RESID 29 (E): -2.864 0.074 -0.103 0.240 0.203 -0.226 RESID 30 (M): -0.163 -0.116 -0.691 2.602 2.791 -0.105 RESID 31 (I): -1.082 0.003 -0.356 -0.437 0.807 0.512 RESID 32 (V): -2.331 -0.094 1.889 -0.213 0.944 -0.062 RESID 33 (L): 6.344 -0.112 -0.408 1.728 2.220 0.429 RESID 34 (H): -3.406 -0.095 -0.210 0.579 0.397 -0.337 RESID 35 (G): -2.404 ----- -0.201 1.813 ----- -0.578 RESID 36 (G): 0.156 ----- -1.933 0.084 ----- 0.633 RESID 37 (K): -5.773 -0.299 -1.296 -0.909 1.359 -0.714 RESID 38 (F): -0.616 0.154 -0.127 -0.988 1.270 -0.291 RESID 39 (L): -2.038 0.041 ----- -1.215 0.217 -0.289 RESID 40 (H): ----- -0.175 0.536 2.847 -0.289 ----- RESID 41 (Y): -1.992 -0.072 -0.969 -0.465 0.728 -0.039 RESID 42 (L): -2.702 -0.868 ----- 1.108 -2.033 0.068 RESID 46 (K): ----- -0.220 ----- -0.145 1.582 ----- RESID 47 (T): ----- 0.044 0.050 -0.934 0.414 ----- RESID 48 (V): 5.351 -0.452 1.063 1.908 -1.780 0.807 RESID 49 (T): 1.011 -0.203 2.649 1.433 -0.801 1.789 RESID 50 (H): 1.613 -0.317 -0.063 1.865 1.594 -0.399 RESID 51 (I): -1.294 0.025 -0.517 -1.040 -1.558 0.747 RESID 52 (V): 0.010 0.708 -0.288 -2.264 0.644 0.231 RESID 53 (A): -1.564 -0.522 -1.308 0.045 0.230 0.472 RESID 54 (S): -3.934 0.230 0.033 -0.008 1.236 0.479 RESID 55 (N): -0.870 -0.288 -0.037 0.137 0.064 -0.296 RESID 56 (L): -2.940 -0.025 ----- -0.484 -0.106 0.301 RESID 57 (P): ----- -0.186 ----- -0.226 -0.565 ----- RESID 58 (L): ----- 0.003 -0.084 -0.070 -0.014 ----- RESID 59 (K): -4.228 -0.116 0.336 0.323 0.943 0.426 RESID 60 (K): -2.440 -0.139 -2.454 -2.929 -0.006 -1.174 RESID 61 (R): 1.399 -0.409 0.988 0.484 -0.304 -0.051 RESID 62 (I): -0.946 0.037 0.097 -0.399 0.239 -0.116 RESID 63 (E): 0.613 -0.008 0.648 0.182 0.312 -0.126 RESID 64 (F): -0.217 0.311 0.282 -1.556 -0.605 0.079 RESID 65 (A): -0.876 -0.112 0.380 1.461 0.628 0.111 RESID 66 (N): -2.200 0.116 -0.709 -1.067 -0.664 0.128 RESID 67 (Y): -0.221 0.008 0.039 0.435 1.005 0.536 RESID 68 (K): -2.741 -0.667 -1.700 0.915 1.758 -0.625 RESID 69 (V): 3.173 0.330 1.103 -1.101 0.415 0.481 RESID 70 (V): 1.461 0.131 -1.247 -0.733 0.980 0.446 RESID 71 (S): -1.750 0.187 ----- 4.588 -2.454 0.173 RESID 72 (P): ----- -0.113 -0.527 -0.356 0.548 ----- RESID 73 (D): -1.892 -0.125 -2.262 -1.814 -0.526 -0.176 RESID 74 (W): -0.243 -0.633 1.198 -0.268 -0.422 0.371 RESID 75 (I): -3.114 -0.459 -1.381 -1.060 -0.280 -0.458 RESID 76 (V): -2.657 -0.213 0.803 -0.476 1.408 -0.840 RESID 77 (D): 1.975 -0.058 0.352 -0.218 -2.194 1.380 RESID 78 (S): 2.134 0.221 -1.373 1.532 -0.017 -0.550 RESID 79 (V): -2.365 -0.808 1.052 1.164 -0.165 -0.217 RESID 80 (K): 2.460 -0.187 0.486 1.246 -0.252 0.482 RESID 81 (E): -1.215 -0.252 -1.920 0.549 -0.347 0.200 RESID 82 (A): 1.728 -0.215 -0.454 -0.940 -0.954 0.003 RESID 83 (R): 0.324 -0.442 -1.515 1.260 -0.192 0.566 RESID 84 (L): -2.585 -0.644 1.578 0.614 -0.684 -0.081 RESID 85 (L): 3.128 -0.353 ----- 2.403 -2.134 -0.446 RESID 86 (P): ----- 0.344 1.015 0.802 0.014 ----- RESID 87 (W): 2.946 -0.260 0.583 0.467 -0.639 0.362 RESID 88 (Q): 1.560 -0.928 1.175 1.760 -1.140 0.359 RESID 89 (N): -0.700 -0.122 -0.906 -0.480 -1.174 -0.356 RESID 90 (Y): 3.501 0.018 -0.432 0.454 0.753 0.412 RESID 91 (S): -3.735 0.376 1.118 0.017 1.926 -0.726 RESID 92 (L): -0.047 0.342 -0.914 -1.144 1.861 0.491 RESID 93 (T): 0.296 0.474 -1.807 -4.282 1.084 0.458 DATA CS_STAT_INFO N RMS: 2.375 ppm Count: 75 Average Difference: 0.465 +/- 2.344 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 89 Average Difference: 0.095 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 76 Average Difference: 0.243 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 85 Average Difference: -0.227 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 81 Average Difference: -0.263 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 75 Average Difference: -0.081 +/- 0.548 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.537 -0.755 RESID 4 (Q): CA 56.878 56.878 55.163 1.715 RESID 4 (Q): CB 29.441 29.441 29.007 0.434 RESID 7 (K): HA 4.554 4.554 4.379 0.175 RESID 7 (K): C 178.298 178.298 177.582 0.716 RESID 7 (K): CA 54.750 54.750 56.695 -1.945 RESID 7 (K): CB 32.593 32.593 31.151 1.442 RESID 8 (I): N 119.676 119.676 121.651 -1.975 RESID 8 (I): HA 3.584 3.584 3.553 0.031 RESID 8 (I): C 177.164 177.164 176.430 0.734 RESID 8 (I): CA 65.912 65.912 64.311 1.601 RESID 8 (I): CB 38.974 38.974 37.611 1.363 RESID 8 (I): H 7.633 7.633 7.639 -0.006 RESID 9 (F): N 113.639 113.639 112.541 1.098 RESID 9 (F): HA 4.912 4.912 4.785 0.127 RESID 9 (F): C 174.520 174.520 176.043 -1.523 RESID 9 (F): CA 57.039 57.039 56.791 0.248 RESID 9 (F): CB 37.714 37.714 38.051 -0.337 RESID 9 (F): H 8.403 8.403 8.069 0.334 RESID 10 (K): N 120.104 120.104 122.413 -2.309 RESID 10 (K): HA 4.143 4.143 4.183 -0.040 RESID 10 (K): C 177.600 177.600 178.397 -0.797 RESID 10 (K): CA 58.508 58.508 59.049 -0.541 RESID 10 (K): CB 32.440 32.440 32.147 0.293 RESID 10 (K): H 7.328 7.328 7.345 -0.017 RESID 11 (N): N 116.960 116.960 115.999 0.961 RESID 11 (N): HA 4.545 4.545 4.708 -0.163 RESID 11 (N): C 175.566 175.566 175.034 0.532 RESID 11 (N): CA 55.479 55.479 53.728 1.751 RESID 11 (N): CB 37.528 37.528 38.606 -1.078 RESID 11 (N): H 8.984 8.984 8.837 0.147 RESID 12 (C): N 118.344 118.344 120.291 -1.947 RESID 12 (C): HA 5.126 5.126 4.566 0.560 RESID 12 (C): C 175.014 175.014 173.786 1.228 RESID 12 (C): CA 59.549 59.549 59.522 0.027 RESID 12 (C): CB 29.319 29.319 28.193 1.126 RESID 12 (C): H 8.460 8.460 7.988 0.472 RESID 13 (V): N 128.765 128.765 126.556 2.209 RESID 13 (V): HA 4.389 4.389 4.174 0.215 RESID 13 (V): C 174.912 174.912 174.862 0.050 RESID 13 (V): CA 62.294 62.294 62.221 0.073 RESID 13 (V): CB 33.468 33.468 32.473 0.995 RESID 13 (V): H 9.878 9.878 8.838 1.040 RESID 14 (I): N 128.270 128.270 127.426 0.844 RESID 14 (I): HA 5.200 5.200 5.230 -0.030 RESID 14 (I): C 174.098 174.098 175.730 -1.632 RESID 14 (I): CA 60.304 60.304 59.639 0.665 RESID 14 (I): CB 41.544 41.544 40.299 1.245 RESID 14 (I): H 8.841 8.841 8.295 0.546 RESID 15 (Y): N 125.475 125.475 129.314 -3.839 RESID 15 (Y): HA 5.109 5.109 5.701 -0.592 RESID 15 (Y): C 173.023 173.023 173.836 -0.813 RESID 15 (Y): CA 55.886 55.886 55.527 0.359 RESID 15 (Y): CB 42.813 42.813 42.334 0.479 RESID 15 (Y): H 8.023 8.023 9.122 -1.099 RESID 16 (I): N 128.262 128.262 124.422 3.840 RESID 16 (I): HA 4.367 4.367 4.424 -0.057 RESID 16 (I): C 173.895 173.895 173.804 0.091 RESID 16 (I): CA 59.688 59.688 59.468 0.221 RESID 16 (I): CB 36.912 36.912 40.369 -3.457 RESID 16 (I): H 8.708 8.708 7.978 0.730 RESID 17 (N): N 126.842 126.842 123.975 2.867 RESID 17 (N): HA 4.661 4.661 4.687 -0.026 RESID 17 (N): C 174.171 174.171 174.804 -0.633 RESID 17 (N): CA 52.887 52.887 51.609 1.278 RESID 17 (N): CB 42.944 42.944 41.314 1.630 RESID 17 (N): H 8.974 8.974 8.479 0.495 RESID 18 (G): N 113.508 113.508 113.538 -0.030 RESID 18 (G): C 172.529 172.529 173.292 -0.763 RESID 18 (G): CA 45.185 45.185 44.878 0.307 RESID 18 (G): H 8.727 8.727 8.178 0.549 RESID 19 (Y): N 121.021 121.021 122.744 -1.723 RESID 19 (Y): HA 4.450 4.450 4.670 -0.220 RESID 19 (Y): C 176.147 176.147 175.134 1.013 RESID 19 (Y): CA 58.982 58.982 57.687 1.295 RESID 19 (Y): CB 38.701 38.701 39.122 -0.421 RESID 19 (Y): H 8.651 8.651 8.356 0.295 RESID 20 (T): N 117.677 117.677 117.079 0.598 RESID 20 (T): HA 4.279 4.279 4.625 -0.346 RESID 20 (T): C 171.803 171.803 173.871 -2.068 RESID 20 (T): CA 59.986 59.986 60.720 -0.734 RESID 20 (T): CB 73.362 73.362 70.543 2.819 RESID 20 (T): H 7.242 7.242 8.291 -1.049 RESID 21 (K): N 120.592 120.592 123.794 -3.202 RESID 21 (K): HA 4.047 4.047 4.737 -0.690 RESID 21 (K): CA 54.030 54.030 52.919 1.111 RESID 21 (K): CB 34.826 34.826 32.316 2.510 RESID 21 (K): H 7.718 7.718 8.702 -0.984 RESID 22 (P): HA 4.590 4.590 4.497 0.093 RESID 22 (P): C 175.043 175.043 176.987 -1.944 RESID 22 (P): CA 62.948 62.948 62.364 0.584 RESID 22 (P): CB 34.540 34.540 32.739 1.801 RESID 23 (G): N 105.352 105.352 107.122 -1.770 RESID 23 (G): C 172.762 172.762 175.817 -3.055 RESID 23 (G): CA 44.880 44.880 44.500 0.380 RESID 23 (G): H 8.356 8.356 8.511 -0.155 RESID 24 (R): N 119.274 119.274 121.660 -2.386 RESID 24 (R): HA 3.275 3.275 3.624 -0.349 RESID 24 (R): C 176.263 176.263 178.182 -1.919 RESID 24 (R): CA 59.920 59.920 58.781 1.139 RESID 24 (R): CB 30.331 30.331 29.463 0.868 RESID 24 (R): H 7.813 7.813 8.653 -0.840 RESID 25 (L): N 116.403 116.403 115.590 0.813 RESID 25 (L): HA 3.690 3.690 4.150 -0.460 RESID 25 (L): C 179.562 179.562 178.694 0.868 RESID 25 (L): CA 58.391 58.391 57.457 0.934 RESID 25 (L): CB 40.844 40.844 40.755 0.089 RESID 25 (L): H 8.156 8.156 7.923 0.233 RESID 26 (Q): N 118.294 118.294 119.138 -0.844 RESID 26 (Q): HA 3.966 3.966 4.258 -0.292 RESID 26 (Q): C 179.358 179.358 178.554 0.804 RESID 26 (Q): CA 59.322 59.322 57.930 1.392 RESID 26 (Q): CB 28.057 28.057 28.331 -0.274 RESID 26 (Q): H 7.423 7.423 7.518 -0.095 RESID 27 (L): N 119.419 119.419 119.731 -0.312 RESID 27 (L): HA 3.928 3.928 3.784 0.144 RESID 27 (L): C 178.777 178.777 179.067 -0.290 RESID 27 (L): CA 58.024 58.024 58.088 -0.064 RESID 27 (L): CB 41.890 41.890 41.447 0.443 RESID 27 (L): H 8.127 8.127 7.846 0.281 RESID 28 (H): N 118.332 118.332 116.964 1.368 RESID 28 (H): HA 3.742 3.742 3.907 -0.165 RESID 28 (H): C 177.121 177.121 177.655 -0.534 RESID 28 (H): CA 57.798 57.798 58.855 -1.057 RESID 28 (H): CB 29.441 29.441 29.518 -0.077 RESID 28 (H): H 8.727 8.727 7.730 0.997 RESID 29 (E): N 116.699 116.699 119.954 -3.255 RESID 29 (E): HA 3.978 3.978 3.857 0.121 RESID 29 (E): C 178.951 178.951 178.781 0.170 RESID 29 (E): CA 59.276 59.276 59.226 0.050 RESID 29 (E): CB 29.684 29.684 29.521 0.163 RESID 29 (E): H 7.518 7.518 8.036 -0.518 RESID 30 (M): N 118.090 118.090 118.600 -0.510 RESID 30 (M): HA 4.055 4.055 4.060 -0.005 RESID 30 (M): C 177.992 177.992 178.612 -0.620 RESID 30 (M): CA 60.040 60.040 59.468 0.572 RESID 30 (M): CB 34.522 34.522 32.362 2.160 RESID 30 (M): H 7.766 7.766 7.865 -0.099 RESID 31 (I): N 118.458 118.458 119.647 -1.189 RESID 31 (I): HA 3.252 3.252 3.184 0.068 RESID 31 (I): C 178.007 178.007 178.343 -0.336 RESID 31 (I): CA 64.891 64.891 65.233 -0.342 RESID 31 (I): CB 38.182 38.182 37.285 0.897 RESID 31 (I): H 8.337 8.337 7.718 0.619 RESID 32 (V): N 117.878 117.878 120.098 -2.220 RESID 32 (V): HA 4.003 4.003 4.200 -0.197 RESID 32 (V): C 180.884 180.884 179.110 1.774 RESID 32 (V): CA 65.376 65.376 65.193 0.183 RESID 32 (V): CB 31.997 31.997 30.896 1.101 RESID 32 (V): H 7.888 7.888 7.714 0.174 RESID 33 (L): N 123.609 123.609 118.882 4.727 RESID 33 (L): HA 4.073 4.073 4.069 0.004 RESID 33 (L): C 177.498 177.498 177.115 0.383 RESID 33 (L): CA 57.662 57.662 56.843 0.819 RESID 33 (L): CB 42.290 42.290 41.219 1.071 RESID 33 (L): H 8.281 8.281 8.187 0.094 RESID 34 (H): N 113.272 113.272 114.978 -1.706 RESID 34 (H): HA 4.715 4.715 4.705 0.010 RESID 34 (H): C 175.464 175.464 175.320 0.144 RESID 34 (H): CA 56.396 56.396 55.197 1.199 RESID 34 (H): CB 29.768 29.768 29.007 0.761 RESID 34 (H): H 7.319 7.319 7.594 -0.275 RESID 35 (G): N 104.307 104.307 106.462 -2.155 RESID 35 (G): C 174.985 174.985 174.917 0.068 RESID 35 (G): CA 47.314 47.314 45.479 1.835 RESID 35 (G): H 7.392 7.392 7.840 -0.448 RESID 36 (G): N 108.630 108.630 107.540 1.090 RESID 36 (G): C 171.701 171.701 173.324 -1.623 RESID 36 (G): CA 44.392 44.392 43.931 0.461 RESID 36 (G): H 8.763 8.763 8.031 0.732 RESID 37 (K): N 115.119 115.119 119.833 -4.714 RESID 37 (K): HA 4.614 4.614 4.956 -0.342 RESID 37 (K): C 174.302 174.302 175.440 -1.138 RESID 37 (K): CA 54.319 54.319 54.756 -0.437 RESID 37 (K): CB 37.250 37.250 36.787 0.463 RESID 37 (K): H 7.406 7.406 8.083 -0.677 RESID 38 (F): N 117.196 117.196 116.529 0.667 RESID 38 (F): HA 5.888 5.888 5.190 0.698 RESID 38 (F): C 173.604 173.604 173.292 0.312 RESID 38 (F): CA 54.852 54.852 55.799 -0.947 RESID 38 (F): CB 43.379 43.379 41.832 1.547 RESID 38 (F): H 7.844 7.844 8.057 -0.213 RESID 39 (L): N 119.576 119.576 122.205 -2.629 RESID 39 (L): HA 4.604 4.604 4.792 -0.188 RESID 39 (L): CA 52.661 52.661 53.391 -0.730 RESID 39 (L): CB 45.901 45.901 46.161 -0.260 RESID 39 (L): H 8.223 8.223 8.518 -0.295 RESID 40 (H): HA 4.639 4.639 4.566 0.073 RESID 40 (H): C 174.694 174.694 174.245 0.449 RESID 40 (H): CA 58.670 58.670 57.006 1.664 RESID 40 (H): CB 31.890 31.890 30.584 1.306 RESID 41 (Y): N 115.005 115.005 115.870 -0.865 RESID 41 (Y): HA 4.660 4.660 4.411 0.249 RESID 41 (Y): C 173.023 173.023 173.958 -0.935 RESID 41 (Y): CA 55.898 55.898 56.266 -0.368 RESID 41 (Y): CB 40.313 40.313 41.362 -1.049 RESID 41 (Y): H 7.363 7.363 7.595 -0.232 RESID 42 (L): N 121.687 121.687 124.714 -3.027 RESID 42 (L): HA 3.888 3.888 4.345 -0.457 RESID 42 (L): CA 54.041 54.041 54.501 -0.460 RESID 42 (L): CB 41.096 41.096 40.416 0.680 RESID 42 (L): H 8.252 8.252 8.354 -0.102 RESID 46 (K): HA 4.234 4.234 4.641 -0.407 RESID 46 (K): CA 56.885 56.885 56.498 0.387 RESID 46 (K): CB 32.542 32.542 29.744 2.798 RESID 47 (T): HA 4.168 4.168 4.196 -0.028 RESID 47 (T): C 174.186 174.186 174.363 -0.177 RESID 47 (T): CA 62.706 62.706 63.571 -0.865 RESID 47 (T): CB 69.762 69.762 69.392 0.370 RESID 48 (V): N 123.218 123.218 119.564 3.654 RESID 48 (V): HA 3.843 3.843 4.215 -0.372 RESID 48 (V): C 174.985 174.985 175.315 -0.330 RESID 48 (V): CA 62.146 62.146 61.715 0.431 RESID 48 (V): CB 33.167 33.167 33.498 -0.331 RESID 48 (V): H 7.771 7.771 7.592 0.179 RESID 49 (T): N 116.982 116.982 119.479 -2.497 RESID 49 (T): HA 4.319 4.319 4.480 -0.161 RESID 49 (T): C 176.118 176.118 173.943 2.175 RESID 49 (T): CA 62.831 62.831 61.567 1.264 RESID 49 (T): CB 69.114 69.114 69.913 -0.799 RESID 49 (T): H 9.798 9.798 8.382 1.416 RESID 50 (H): N 121.799 121.799 120.196 1.603 RESID 50 (H): HA 4.916 4.916 5.178 -0.262 RESID 50 (H): C 172.849 172.849 173.262 -0.413 RESID 50 (H): CA 56.654 56.654 54.950 1.704 RESID 50 (H): CB 34.649 34.649 32.988 1.661 RESID 50 (H): H 7.596 7.596 8.095 -0.499 RESID 51 (I): N 123.013 123.013 124.910 -1.897 RESID 51 (I): HA 4.980 4.980 4.603 0.377 RESID 51 (I): C 174.505 174.505 174.620 -0.115 RESID 51 (I): CA 58.967 58.967 60.500 -1.533 RESID 51 (I): CB 39.153 39.153 40.512 -1.359 RESID 51 (I): H 8.996 8.996 8.174 0.822 RESID 52 (V): N 127.413 127.413 126.958 0.455 RESID 52 (V): HA 5.302 5.302 5.057 0.245 RESID 52 (V): C 174.084 174.084 174.047 0.037 RESID 52 (V): CA 59.207 59.207 60.757 -1.550 RESID 52 (V): CB 33.259 33.259 33.651 -0.392 RESID 52 (V): H 8.821 8.821 8.546 0.275 RESID 53 (A): N 127.601 127.601 129.374 -1.773 RESID 53 (A): HA 4.622 4.622 5.402 -0.780 RESID 53 (A): C 174.680 174.680 176.165 -1.485 RESID 53 (A): CA 50.910 50.910 50.121 0.789 RESID 53 (A): CB 23.160 23.160 22.950 0.210 RESID 53 (A): H 8.967 8.967 8.602 0.364 RESID 54 (S): N 113.005 113.005 116.747 -3.742 RESID 54 (S): HA 4.657 4.657 4.416 0.241 RESID 54 (S): C 174.229 174.229 174.239 -0.010 RESID 54 (S): CA 59.671 59.671 59.821 -0.150 RESID 54 (S): CB 64.852 64.852 63.892 0.959 RESID 54 (S): H 9.303 9.303 8.845 0.458 RESID 55 (N): N 117.475 117.475 118.263 -0.788 RESID 55 (N): HA 4.601 4.601 5.081 -0.480 RESID 55 (N): C 173.052 173.052 173.490 -0.438 RESID 55 (N): CA 53.125 53.125 52.450 0.675 RESID 55 (N): CB 40.610 40.610 40.702 -0.092 RESID 55 (N): H 7.917 7.917 8.562 -0.645 RESID 56 (L): N 122.146 122.146 125.621 -3.475 RESID 56 (L): HA 4.800 4.800 4.953 -0.153 RESID 56 (L): CA 51.905 51.905 51.151 0.754 RESID 56 (L): CB 44.592 44.592 44.266 0.326 RESID 56 (L): H 8.792 8.792 8.431 0.361 RESID 57 (P): HA 4.565 4.565 4.530 0.035 RESID 57 (P): CA 62.190 62.190 63.283 -1.093 RESID 57 (P): CB 32.499 32.499 32.355 0.144 RESID 58 (L): HA 3.920 3.920 3.945 -0.025 RESID 58 (L): C 178.806 178.806 178.818 -0.012 RESID 58 (L): CA 59.172 59.172 58.507 0.665 RESID 58 (L): CB 41.589 41.589 41.743 -0.154 RESID 59 (K): N 115.039 115.039 120.123 -5.084 RESID 59 (K): HA 3.972 3.972 4.083 -0.111 RESID 59 (K): C 179.053 179.053 178.687 0.366 RESID 59 (K): CA 59.524 59.524 59.139 0.385 RESID 59 (K): CB 32.411 32.411 31.725 0.686 RESID 59 (K): H 8.763 8.763 8.336 0.427 RESID 60 (K): N 116.433 116.433 118.327 -1.894 RESID 60 (K): HA 3.960 3.960 3.833 0.127 RESID 60 (K): C 176.874 176.874 179.149 -2.275 RESID 60 (K): CA 55.721 55.721 58.003 -2.282 RESID 60 (K): CB 31.933 31.933 31.795 0.138 RESID 60 (K): H 7.158 7.158 8.192 -1.034 RESID 61 (R): N 120.369 120.369 120.527 -0.158 RESID 61 (R): HA 3.824 3.824 4.255 -0.431 RESID 61 (R): C 179.213 179.213 178.385 0.828 RESID 61 (R): CA 59.814 59.814 59.275 0.539 RESID 61 (R): CB 29.870 29.870 30.207 -0.337 RESID 61 (R): H 7.902 7.902 7.907 -0.005 RESID 62 (I): N 117.956 117.956 118.211 -0.255 RESID 62 (I): HA 3.808 3.808 3.702 0.106 RESID 62 (I): C 178.966 178.966 178.299 0.667 RESID 62 (I): CA 64.162 64.162 64.981 -0.819 RESID 62 (I): CB 38.019 38.019 37.983 0.037 RESID 62 (I): H 7.727 7.727 7.791 -0.064 RESID 63 (E): N 121.877 121.877 121.471 0.406 RESID 63 (E): HA 3.950 3.950 4.042 -0.092 RESID 63 (E): C 178.792 178.792 178.318 0.474 RESID 63 (E): CA 59.302 59.302 59.184 0.118 RESID 63 (E): CB 29.822 29.822 29.589 0.233 RESID 63 (E): H 7.713 7.713 7.622 0.091 RESID 64 (F): N 115.684 115.684 116.867 -1.183 RESID 64 (F): HA 5.078 5.078 4.992 0.086 RESID 64 (F): C 175.886 175.886 174.989 0.897 RESID 64 (F): CA 53.859 53.859 55.455 -1.596 RESID 64 (F): CB 37.431 37.431 37.959 -0.528 RESID 64 (F): H 8.077 8.077 7.844 0.233 RESID 65 (A): N 122.616 122.616 122.276 0.340 RESID 65 (A): HA 4.164 4.164 4.276 -0.112 RESID 65 (A): C 178.356 178.356 178.292 0.064 RESID 65 (A): CA 55.421 55.421 54.084 1.337 RESID 65 (A): CB 19.243 19.243 18.999 0.244 RESID 65 (A): H 7.290 7.290 7.197 0.093 RESID 66 (N): N 112.567 112.567 114.767 -2.200 RESID 66 (N): HA 4.605 4.605 4.662 -0.057 RESID 66 (N): C 174.374 174.374 174.964 -0.590 RESID 66 (N): CA 53.354 53.354 54.277 -0.923 RESID 66 (N): CB 37.919 37.919 38.876 -0.957 RESID 66 (N): H 8.602 8.602 8.765 -0.163 RESID 67 (Y): N 118.682 118.682 118.582 0.100 RESID 67 (Y): HA 4.528 4.528 4.365 0.163 RESID 67 (Y): C 175.072 175.072 176.296 -1.224 RESID 67 (Y): CA 56.641 56.641 58.079 -1.438 RESID 67 (Y): CB 40.822 40.822 39.156 1.666 RESID 67 (Y): H 7.873 7.873 7.411 0.462 RESID 68 (K): N 121.419 121.419 123.932 -2.513 RESID 68 (K): HA 3.800 3.800 4.201 -0.401 RESID 68 (K): C 174.491 174.491 175.788 -1.297 RESID 68 (K): CA 56.246 56.246 55.029 1.218 RESID 68 (K): CB 32.664 32.664 29.677 2.987 RESID 68 (K): H 7.771 7.771 8.343 -0.572 RESID 69 (V): N 126.113 126.113 125.409 0.704 RESID 69 (V): HA 5.182 5.182 4.685 0.497 RESID 69 (V): C 176.365 176.365 175.923 0.442 RESID 69 (V): CA 60.879 60.879 62.864 -1.985 RESID 69 (V): CB 32.355 32.355 32.105 0.250 RESID 69 (V): H 8.384 8.384 7.854 0.530 RESID 70 (V): N 120.358 120.358 122.097 -1.739 RESID 70 (V): HA 5.377 5.377 5.201 0.176 RESID 70 (V): C 174.040 174.040 174.973 -0.933 RESID 70 (V): CA 57.849 57.849 59.242 -1.393 RESID 70 (V): CB 36.753 36.753 36.000 0.753 RESID 70 (V): H 9.390 9.390 9.142 0.248 RESID 71 (S): N 114.634 114.634 115.755 -1.121 RESID 71 (S): HA 5.630 5.630 5.585 0.045 RESID 71 (S): CA 60.584 60.584 55.593 4.991 RESID 71 (S): CB 60.367 60.367 62.688 -2.321 RESID 71 (S): H 8.354 8.354 8.149 0.205 RESID 72 (P): HA 4.136 4.136 4.304 -0.168 RESID 72 (P): C 177.193 177.193 177.675 -0.482 RESID 72 (P): CA 65.062 65.062 65.401 -0.339 RESID 72 (P): CB 32.339 32.339 31.757 0.582 RESID 73 (D): N 115.868 115.868 117.620 -1.752 RESID 73 (D): HA 4.202 4.202 4.294 -0.092 RESID 73 (D): C 175.450 175.450 177.557 -2.107 RESID 73 (D): CA 56.426 56.426 58.511 -2.085 RESID 73 (D): CB 39.355 39.355 39.785 -0.430 RESID 73 (D): H 8.427 8.427 8.530 -0.103 RESID 74 (W): N 121.252 121.252 121.558 -0.306 RESID 74 (W): HA 2.618 2.618 3.337 -0.719 RESID 74 (W): C 178.472 178.472 177.391 1.081 RESID 74 (W): CA 61.015 61.015 61.166 -0.151 RESID 74 (W): CB 28.730 28.730 29.207 -0.477 RESID 74 (W): H 7.833 7.833 7.556 0.277 RESID 75 (I): N 116.185 116.185 119.041 -2.856 RESID 75 (I): HA 3.244 3.244 3.424 -0.180 RESID 75 (I): C 176.728 176.728 177.763 -1.035 RESID 75 (I): CA 62.895 62.895 64.549 -1.654 RESID 75 (I): CB 37.221 37.221 37.468 -0.246 RESID 75 (I): H 6.969 6.969 7.319 -0.350 RESID 76 (V): N 117.042 117.042 120.687 -3.645 RESID 76 (V): HA 3.196 3.196 3.482 -0.286 RESID 76 (V): C 178.675 178.675 178.307 0.368 RESID 76 (V): CA 66.945 66.945 66.707 0.238 RESID 76 (V): CB 32.645 32.645 31.561 1.084 RESID 76 (V): H 7.056 7.056 8.083 -1.027 RESID 77 (D): N 120.009 120.009 118.560 1.449 RESID 77 (D): HA 4.304 4.304 4.405 -0.101 RESID 77 (D): C 178.515 178.515 178.368 0.147 RESID 77 (D): CA 56.998 56.998 56.997 0.001 RESID 77 (D): CB 38.850 38.850 40.752 -1.903 RESID 77 (D): H 9.171 9.171 7.828 1.343 RESID 78 (S): N 117.973 117.973 116.633 1.340 RESID 78 (S): HA 4.391 4.391 4.180 0.211 RESID 78 (S): C 175.290 175.290 176.203 -0.913 RESID 78 (S): CA 62.948 62.948 61.744 1.204 RESID 78 (S): CB 63.080 63.080 63.044 0.037 RESID 78 (S): H 7.056 7.056 7.656 -0.600 RESID 79 (V): N 119.889 119.889 120.577 -0.688 RESID 79 (V): HA 2.908 2.908 3.498 -0.590 RESID 79 (V): C 179.169 179.169 177.304 1.865 RESID 79 (V): CA 66.864 66.864 65.122 1.742 RESID 79 (V): CB 30.830 30.830 31.257 -0.427 RESID 79 (V): H 7.596 7.596 7.786 -0.190 RESID 80 (K): N 121.062 121.062 119.094 1.968 RESID 80 (K): HA 3.890 3.890 4.108 -0.218 RESID 80 (K): C 178.806 178.806 178.255 0.551 RESID 80 (K): CA 59.779 59.779 58.717 1.062 RESID 80 (K): CB 32.331 32.331 32.633 -0.302 RESID 80 (K): H 7.946 7.946 7.704 0.242 RESID 81 (E): N 115.870 115.870 115.982 -0.112 RESID 81 (E): HA 4.128 4.128 4.406 -0.278 RESID 81 (E): C 174.912 174.912 176.229 -1.317 RESID 81 (E): CA 56.470 56.470 55.674 0.796 RESID 81 (E): CB 29.613 29.613 29.952 -0.339 RESID 81 (E): H 8.063 8.063 7.889 0.174 RESID 82 (A): N 122.380 122.380 120.798 1.582 RESID 82 (A): HA 3.708 3.708 4.072 -0.364 RESID 82 (A): C 175.711 175.711 176.187 -0.476 RESID 82 (A): CA 52.461 52.461 53.238 -0.777 RESID 82 (A): CB 16.581 16.581 17.035 -0.454 RESID 82 (A): H 7.931 7.931 7.780 0.151 RESID 83 (R): N 115.619 115.619 115.568 0.051 RESID 83 (R): HA 4.190 4.190 4.574 -0.384 RESID 83 (R): C 172.050 172.050 174.007 -1.957 RESID 83 (R): CA 55.162 55.162 53.877 1.286 RESID 83 (R): CB 32.355 32.355 32.937 -0.582 RESID 83 (R): H 8.165 8.165 7.991 0.174 RESID 84 (L): N 120.648 120.648 123.352 -2.704 RESID 84 (L): HA 3.716 3.716 4.387 -0.671 RESID 84 (L): C 176.917 176.917 175.542 1.375 RESID 84 (L): CA 54.985 54.985 53.943 1.042 RESID 84 (L): CB 41.311 41.311 41.728 -0.417 RESID 84 (L): H 8.325 8.325 8.473 -0.148 RESID 85 (L): N 132.955 132.955 129.331 3.624 RESID 85 (L): HA 4.597 4.597 4.848 -0.251 RESID 85 (L): CA 53.648 53.648 51.948 1.700 RESID 85 (L): CB 40.363 40.363 42.865 -2.502 RESID 85 (L): H 7.946 7.946 8.065 -0.119 RESID 86 (P): HA 4.585 4.585 4.320 0.265 RESID 86 (P): C 178.835 178.835 178.096 0.739 RESID 86 (P): CA 63.775 63.775 63.282 0.493 RESID 86 (P): CB 31.549 31.549 31.038 0.511 RESID 87 (W): N 128.323 128.323 126.021 2.302 RESID 87 (W): HA 3.635 3.635 4.029 -0.394 RESID 87 (W): C 177.963 177.963 177.184 0.779 RESID 87 (W): CA 59.553 59.553 59.143 0.410 RESID 87 (W): CB 26.961 26.961 27.512 -0.551 RESID 87 (W): H 8.369 8.369 8.327 0.042 RESID 88 (Q): N 120.928 120.928 118.472 2.456 RESID 88 (Q): HA 2.905 2.905 3.814 -0.909 RESID 88 (Q): C 178.196 178.196 175.954 2.242 RESID 88 (Q): CA 59.922 59.922 57.853 2.069 RESID 88 (Q): CB 26.460 26.460 27.447 -0.987 RESID 88 (Q): H 8.354 8.354 7.686 0.668 RESID 89 (N): N 116.452 116.452 116.323 0.129 RESID 89 (N): HA 4.299 4.299 4.493 -0.194 RESID 89 (N): C 174.752 174.752 174.867 -0.115 RESID 89 (N): CA 54.131 54.131 53.977 0.154 RESID 89 (N): CB 37.361 37.361 38.606 -1.245 RESID 89 (N): H 7.304 7.304 7.498 -0.194 RESID 90 (Y): N 118.336 118.336 115.760 2.576 RESID 90 (Y): HA 4.614 4.614 4.640 -0.026 RESID 90 (Y): C 174.534 174.534 174.967 -0.433 RESID 90 (Y): CA 57.534 57.534 56.895 0.639 RESID 90 (Y): CB 40.153 40.153 39.283 0.870 RESID 90 (Y): H 8.048 8.048 7.683 0.365 RESID 91 (S): N 114.053 114.053 118.007 -3.954 RESID 91 (S): HA 5.015 5.015 4.778 0.237 RESID 91 (S): C 176.205 176.205 175.325 0.880 RESID 91 (S): CA 58.037 58.037 58.281 -0.244 RESID 91 (S): CB 64.342 64.342 62.589 1.753 RESID 91 (S): H 7.012 7.012 7.627 -0.615 RESID 92 (L): N 126.106 126.106 126.228 -0.122 RESID 92 (L): HA 4.605 4.605 4.490 0.115 RESID 92 (L): C 177.687 177.687 177.553 0.134 RESID 92 (L): CA 55.405 55.405 54.770 0.634 RESID 92 (L): CB 42.887 42.887 40.725 2.162 RESID 92 (L): H 8.777 8.777 8.250 0.527 RESID 93 (T): N 112.458 112.458 110.285 2.173 RESID 93 (T): HA 4.489 4.489 4.231 0.258 RESID 93 (T): C 173.851 173.851 175.195 -1.344 RESID 93 (T): CA 61.318 61.318 63.543 -2.225 RESID 93 (T): CB 69.853 69.853 69.171 0.682 RESID 93 (T): H 8.252 8.252 7.673 0.579 N HA C CA CB H RESID 7 (K): ----- 0.175 0.716 -1.945 1.442 ----- RESID 8 (I): -1.975 0.031 0.734 1.601 1.363 -0.006 RESID 9 (F): 1.098 0.127 -1.523 0.248 -0.337 0.334 RESID 10 (K): -2.309 -0.040 -0.797 -0.541 0.293 -0.017 RESID 11 (N): 0.961 -0.163 0.532 1.751 -1.078 0.147 RESID 12 (C): -1.947 0.560 1.228 0.027 1.126 0.472 RESID 13 (V): 2.209 0.215 0.050 0.073 0.995 1.040 RESID 14 (I): 0.844 -0.030 -1.632 0.665 1.245 0.546 RESID 15 (Y): -3.839 -0.592 -0.813 0.359 0.479 -1.099 RESID 16 (I): 3.840 -0.057 0.091 0.221 -3.457 0.730 RESID 17 (N): 2.867 -0.026 -0.633 1.278 1.630 0.495 RESID 18 (G): -0.030 ----- -0.763 0.307 ----- 0.549 RESID 19 (Y): -1.723 -0.220 1.013 1.295 -0.421 0.295 RESID 20 (T): 0.598 -0.346 -2.068 -0.734 2.819 -1.049 RESID 21 (K): -3.202 -0.690 ----- 1.111 2.510 -0.984 RESID 22 (P): ----- 0.093 -1.944 0.584 1.801 ----- RESID 23 (G): -1.770 ----- -3.055 0.380 ----- -0.155 RESID 24 (R): -2.386 -0.349 -1.919 1.139 0.868 -0.840 RESID 25 (L): 0.813 -0.460 0.868 0.934 0.089 0.233 RESID 26 (Q): -0.844 -0.292 0.804 1.392 -0.274 -0.095 RESID 27 (L): -0.312 0.144 -0.290 -0.064 0.443 0.281 RESID 28 (H): 1.368 -0.165 -0.534 -1.057 -0.077 0.997 RESID 29 (E): -3.255 0.121 0.170 0.050 0.163 -0.518 RESID 30 (M): -0.510 -0.005 -0.620 0.572 2.160 -0.099 RESID 31 (I): -1.189 0.068 -0.336 -0.342 0.897 0.619 RESID 32 (V): -2.220 -0.197 1.774 0.183 1.101 0.174 RESID 33 (L): 4.727 0.004 0.383 0.819 1.071 0.094 RESID 34 (H): -1.706 0.010 0.144 1.199 0.761 -0.275 RESID 35 (G): -2.155 ----- 0.068 1.835 ----- -0.448 RESID 36 (G): 1.090 ----- -1.623 0.461 ----- 0.732 RESID 37 (K): -4.714 -0.342 -1.138 -0.437 0.463 -0.677 RESID 38 (F): 0.667 0.698 0.312 -0.947 1.547 -0.213 RESID 39 (L): -2.629 -0.188 ----- -0.730 -0.260 -0.295 RESID 40 (H): ----- 0.073 0.449 1.664 1.306 ----- RESID 41 (Y): -0.865 0.249 -0.935 -0.368 -1.049 -0.232 RESID 42 (L): -3.027 -0.457 ----- -0.460 0.680 -0.102 RESID 46 (K): ----- -0.407 ----- 0.387 2.798 ----- RESID 47 (T): ----- -0.028 -0.177 -0.865 0.370 ----- RESID 48 (V): 3.654 -0.372 -0.330 0.431 -0.331 0.179 RESID 49 (T): -2.497 -0.161 2.175 1.264 -0.799 1.416 RESID 50 (H): 1.603 -0.262 -0.413 1.704 1.661 -0.499 RESID 51 (I): -1.897 0.377 -0.115 -1.533 -1.359 0.822 RESID 52 (V): 0.455 0.245 0.037 -1.550 -0.392 0.275 RESID 53 (A): -1.773 -0.780 -1.485 0.789 0.210 0.364 RESID 54 (S): -3.742 0.241 -0.010 -0.150 0.959 0.458 RESID 55 (N): -0.788 -0.480 -0.438 0.675 -0.092 -0.645 RESID 56 (L): -3.475 -0.153 ----- 0.754 0.326 0.361 RESID 57 (P): ----- 0.035 ----- -1.093 0.144 ----- RESID 58 (L): ----- -0.025 -0.012 0.665 -0.154 ----- RESID 59 (K): -5.084 -0.111 0.366 0.385 0.686 0.427 RESID 60 (K): -1.894 0.127 -2.275 -2.282 0.138 -1.034 RESID 61 (R): -0.158 -0.431 0.828 0.539 -0.337 -0.005 RESID 62 (I): -0.255 0.106 0.667 -0.819 0.037 -0.064 RESID 63 (E): 0.406 -0.092 0.474 0.118 0.233 0.091 RESID 64 (F): -1.183 0.086 0.897 -1.596 -0.528 0.233 RESID 65 (A): 0.340 -0.112 0.064 1.337 0.244 0.093 RESID 66 (N): -2.200 -0.057 -0.590 -0.923 -0.957 -0.163 RESID 67 (Y): 0.100 0.163 -1.224 -1.438 1.666 0.462 RESID 68 (K): -2.513 -0.401 -1.297 1.218 2.987 -0.572 RESID 69 (V): 0.704 0.497 0.442 -1.985 0.250 0.530 RESID 70 (V): -1.739 0.176 -0.933 -1.393 0.753 0.248 RESID 71 (S): -1.121 0.045 ----- 4.991 -2.321 0.205 RESID 72 (P): ----- -0.168 -0.482 -0.339 0.582 ----- RESID 73 (D): -1.752 -0.092 -2.107 -2.085 -0.430 -0.103 RESID 74 (W): -0.306 -0.719 1.081 -0.151 -0.477 0.277 RESID 75 (I): -2.856 -0.180 -1.035 -1.654 -0.246 -0.350 RESID 76 (V): -3.645 -0.286 0.368 0.238 1.084 -1.027 RESID 77 (D): 1.449 -0.101 0.147 0.001 -1.903 1.343 RESID 78 (S): 1.340 0.211 -0.913 1.204 0.037 -0.600 RESID 79 (V): -0.688 -0.590 1.865 1.742 -0.427 -0.190 RESID 80 (K): 1.968 -0.218 0.551 1.062 -0.302 0.242 RESID 81 (E): -0.112 -0.278 -1.317 0.796 -0.339 0.174 RESID 82 (A): 1.582 -0.364 -0.476 -0.777 -0.454 0.151 RESID 83 (R): 0.051 -0.384 -1.957 1.286 -0.582 0.174 RESID 84 (L): -2.704 -0.671 1.375 1.042 -0.417 -0.148 RESID 85 (L): 3.624 -0.251 ----- 1.700 -2.502 -0.119 RESID 86 (P): ----- 0.265 0.739 0.493 0.511 ----- RESID 87 (W): 2.302 -0.394 0.779 0.410 -0.551 0.042 RESID 88 (Q): 2.456 -0.909 2.242 2.069 -0.987 0.668 RESID 89 (N): 0.129 -0.194 -0.115 0.154 -1.245 -0.194 RESID 90 (Y): 2.576 -0.026 -0.433 0.639 0.870 0.365 RESID 91 (S): -3.954 0.237 0.880 -0.244 1.753 -0.615 RESID 92 (L): -0.122 0.115 0.134 0.634 2.162 0.527 RESID 93 (T): 2.173 0.258 -1.344 -2.225 0.682 0.579 DATA CS_STAT_INFO N RMS: 2.218 ppm Count: 75 Average Difference: 0.548 +/- 2.164 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 89 Average Difference: 0.102 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 76 Average Difference: 0.193 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 85 Average Difference: -0.234 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 81 Average Difference: -0.293 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 75 Average Difference: -0.067 +/- 0.537 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (Q): HA 3.782 3.782 4.387 -0.605 RESID 4 (Q): CA 56.878 56.878 56.902 -0.024 RESID 4 (Q): CB 29.441 29.441 29.168 0.273 RESID 7 (K): HA 4.554 4.554 4.537 0.017 RESID 7 (K): C 178.298 178.298 177.297 1.001 RESID 7 (K): CA 54.750 54.750 56.098 -1.348 RESID 7 (K): CB 32.593 32.593 30.663 1.930 RESID 8 (I): N 119.676 119.676 121.682 -2.006 RESID 8 (I): HA 3.584 3.584 3.519 0.065 RESID 8 (I): C 177.164 177.164 176.571 0.593 RESID 8 (I): CA 65.912 65.912 64.680 1.232 RESID 8 (I): CB 38.974 38.974 37.685 1.289 RESID 8 (I): H 7.633 7.633 7.829 -0.196 RESID 9 (F): N 113.639 113.639 113.604 0.035 RESID 9 (F): HA 4.912 4.912 4.784 0.128 RESID 9 (F): C 174.520 174.520 176.563 -2.043 RESID 9 (F): CA 57.039 57.039 55.944 1.095 RESID 9 (F): CB 37.714 37.714 37.464 0.250 RESID 9 (F): H 8.403 8.403 7.601 0.802 RESID 10 (K): N 120.104 120.104 122.788 -2.684 RESID 10 (K): HA 4.143 4.143 4.177 -0.034 RESID 10 (K): C 177.600 177.600 177.777 -0.177 RESID 10 (K): CA 58.508 58.508 59.055 -0.547 RESID 10 (K): CB 32.440 32.440 32.389 0.051 RESID 10 (K): H 7.328 7.328 7.642 -0.314 RESID 11 (N): N 116.960 116.960 112.907 4.053 RESID 11 (N): HA 4.545 4.545 4.813 -0.268 RESID 11 (N): C 175.566 175.566 175.026 0.540 RESID 11 (N): CA 55.479 55.479 53.203 2.276 RESID 11 (N): CB 37.528 37.528 38.349 -0.821 RESID 11 (N): H 8.984 8.984 8.683 0.301 RESID 12 (C): N 118.344 118.344 121.632 -3.288 RESID 12 (C): HA 5.126 5.126 4.593 0.533 RESID 12 (C): C 175.014 175.014 173.806 1.208 RESID 12 (C): CA 59.549 59.549 60.234 -0.685 RESID 12 (C): CB 29.319 29.319 29.389 -0.070 RESID 12 (C): H 8.460 8.460 7.683 0.777 RESID 13 (V): N 128.765 128.765 126.484 2.281 RESID 13 (V): HA 4.389 4.389 4.598 -0.209 RESID 13 (V): C 174.912 174.912 174.845 0.067 RESID 13 (V): CA 62.294 62.294 62.398 -0.104 RESID 13 (V): CB 33.468 33.468 32.669 0.799 RESID 13 (V): H 9.878 9.878 8.987 0.891 RESID 14 (I): N 128.270 128.270 127.673 0.597 RESID 14 (I): HA 5.200 5.200 4.805 0.395 RESID 14 (I): C 174.098 174.098 174.568 -0.470 RESID 14 (I): CA 60.304 60.304 59.960 0.344 RESID 14 (I): CB 41.544 41.544 40.612 0.932 RESID 14 (I): H 8.841 8.841 8.891 -0.050 RESID 15 (Y): N 125.475 125.475 128.089 -2.614 RESID 15 (Y): HA 5.109 5.109 5.614 -0.505 RESID 15 (Y): C 173.023 173.023 173.852 -0.829 RESID 15 (Y): CA 55.886 55.886 54.958 0.928 RESID 15 (Y): CB 42.813 42.813 42.569 0.244 RESID 15 (Y): H 8.023 8.023 8.965 -0.942 RESID 16 (I): N 128.262 128.262 124.789 3.473 RESID 16 (I): HA 4.367 4.367 4.249 0.118 RESID 16 (I): C 173.895 173.895 173.752 0.143 RESID 16 (I): CA 59.688 59.688 59.787 -0.099 RESID 16 (I): CB 36.912 36.912 39.733 -2.821 RESID 16 (I): H 8.708 8.708 7.896 0.812 RESID 17 (N): N 126.842 126.842 125.007 1.835 RESID 17 (N): HA 4.661 4.661 4.716 -0.055 RESID 17 (N): C 174.171 174.171 174.479 -0.308 RESID 17 (N): CA 52.887 52.887 51.652 1.235 RESID 17 (N): CB 42.944 42.944 41.752 1.192 RESID 17 (N): H 8.974 8.974 8.630 0.344 RESID 18 (G): N 113.508 113.508 112.015 1.493 RESID 18 (G): C 172.529 172.529 173.096 -0.567 RESID 18 (G): CA 45.185 45.185 44.789 0.396 RESID 18 (G): H 8.727 8.727 8.231 0.496 RESID 19 (Y): N 121.021 121.021 121.544 -0.523 RESID 19 (Y): HA 4.450 4.450 4.634 -0.184 RESID 19 (Y): C 176.147 176.147 175.402 0.745 RESID 19 (Y): CA 58.982 58.982 56.886 2.096 RESID 19 (Y): CB 38.701 38.701 38.231 0.470 RESID 19 (Y): H 8.651 8.651 8.557 0.094 RESID 20 (T): N 117.677 117.677 115.338 2.339 RESID 20 (T): HA 4.279 4.279 4.669 -0.390 RESID 20 (T): C 171.803 171.803 174.158 -2.355 RESID 20 (T): CA 59.986 59.986 60.305 -0.319 RESID 20 (T): CB 73.362 73.362 70.733 2.629 RESID 20 (T): H 7.242 7.242 8.245 -1.003 RESID 21 (K): N 120.592 120.592 123.463 -2.871 RESID 21 (K): HA 4.047 4.047 4.746 -0.699 RESID 21 (K): CA 54.030 54.030 53.156 0.874 RESID 21 (K): CB 34.826 34.826 32.528 2.298 RESID 21 (K): H 7.718 7.718 8.623 -0.905 RESID 22 (P): HA 4.590 4.590 4.554 0.035 RESID 22 (P): C 175.043 175.043 176.700 -1.657 RESID 22 (P): CA 62.948 62.948 62.249 0.699 RESID 22 (P): CB 34.540 34.540 33.062 1.478 RESID 23 (G): N 105.352 105.352 106.503 -1.151 RESID 23 (G): C 172.762 172.762 175.839 -3.077 RESID 23 (G): CA 44.880 44.880 44.396 0.484 RESID 23 (G): H 8.356 8.356 8.526 -0.170 RESID 24 (R): N 119.274 119.274 121.929 -2.655 RESID 24 (R): HA 3.275 3.275 3.595 -0.320 RESID 24 (R): C 176.263 176.263 178.164 -1.901 RESID 24 (R): CA 59.920 59.920 58.834 1.086 RESID 24 (R): CB 30.331 30.331 29.452 0.879 RESID 24 (R): H 7.813 7.813 8.640 -0.827 RESID 25 (L): N 116.403 116.403 116.021 0.382 RESID 25 (L): HA 3.690 3.690 4.160 -0.470 RESID 25 (L): C 179.562 179.562 178.874 0.688 RESID 25 (L): CA 58.391 58.391 57.575 0.816 RESID 25 (L): CB 40.844 40.844 40.754 0.090 RESID 25 (L): H 8.156 8.156 7.904 0.252 RESID 26 (Q): N 118.294 118.294 118.748 -0.454 RESID 26 (Q): HA 3.966 3.966 4.296 -0.330 RESID 26 (Q): C 179.358 179.358 178.583 0.775 RESID 26 (Q): CA 59.322 59.322 57.749 1.573 RESID 26 (Q): CB 28.057 28.057 28.450 -0.393 RESID 26 (Q): H 7.423 7.423 7.570 -0.147 RESID 27 (L): N 119.419 119.419 120.086 -0.667 RESID 27 (L): HA 3.928 3.928 3.721 0.207 RESID 27 (L): C 178.777 178.777 178.977 -0.200 RESID 27 (L): CA 58.024 58.024 58.240 -0.216 RESID 27 (L): CB 41.890 41.890 41.583 0.307 RESID 27 (L): H 8.127 8.127 7.774 0.353 RESID 28 (H): N 118.332 118.332 117.313 1.019 RESID 28 (H): HA 3.742 3.742 3.957 -0.215 RESID 28 (H): C 177.121 177.121 177.653 -0.532 RESID 28 (H): CA 57.798 57.798 59.610 -1.812 RESID 28 (H): CB 29.441 29.441 29.556 -0.115 RESID 28 (H): H 8.727 8.727 8.061 0.666 RESID 29 (E): N 116.699 116.699 120.101 -3.402 RESID 29 (E): HA 3.978 3.978 3.886 0.092 RESID 29 (E): C 178.951 178.951 178.947 0.004 RESID 29 (E): CA 59.276 59.276 59.186 0.090 RESID 29 (E): CB 29.684 29.684 29.543 0.141 RESID 29 (E): H 7.518 7.518 7.814 -0.296 RESID 30 (M): N 118.090 118.090 116.787 1.303 RESID 30 (M): HA 4.055 4.055 4.290 -0.235 RESID 30 (M): C 177.992 177.992 178.778 -0.786 RESID 30 (M): CA 60.040 60.040 57.353 2.687 RESID 30 (M): CB 34.522 34.522 31.886 2.636 RESID 30 (M): H 7.766 7.766 7.874 -0.108 RESID 31 (I): N 118.458 118.458 118.590 -0.132 RESID 31 (I): HA 3.252 3.252 3.505 -0.253 RESID 31 (I): C 178.007 178.007 178.087 -0.080 RESID 31 (I): CA 64.891 64.891 64.763 0.128 RESID 31 (I): CB 38.182 38.182 37.827 0.355 RESID 31 (I): H 8.337 8.337 7.633 0.704 RESID 32 (V): N 117.878 117.878 120.319 -2.441 RESID 32 (V): HA 4.003 4.003 3.983 0.020 RESID 32 (V): C 180.884 180.884 178.907 1.977 RESID 32 (V): CA 65.376 65.376 65.760 -0.384 RESID 32 (V): CB 31.997 31.997 31.791 0.206 RESID 32 (V): H 7.888 7.888 7.727 0.161 RESID 33 (L): N 123.609 123.609 118.448 5.161 RESID 33 (L): HA 4.073 4.073 4.073 -0.000 RESID 33 (L): C 177.498 177.498 177.570 -0.072 RESID 33 (L): CA 57.662 57.662 56.732 0.930 RESID 33 (L): CB 42.290 42.290 40.806 1.484 RESID 33 (L): H 8.281 8.281 8.053 0.228 RESID 34 (H): N 113.272 113.272 115.753 -2.481 RESID 34 (H): HA 4.715 4.715 5.024 -0.309 RESID 34 (H): C 175.464 175.464 175.990 -0.526 RESID 34 (H): CA 56.396 56.396 55.800 0.596 RESID 34 (H): CB 29.768 29.768 30.078 -0.310 RESID 34 (H): H 7.319 7.319 7.457 -0.138 RESID 35 (G): N 104.307 104.307 107.602 -3.295 RESID 35 (G): C 174.985 174.985 174.242 0.743 RESID 35 (G): CA 47.314 47.314 45.673 1.641 RESID 35 (G): H 7.392 7.392 8.076 -0.684 RESID 36 (G): N 108.630 108.630 107.728 0.902 RESID 36 (G): C 171.701 171.701 173.088 -1.387 RESID 36 (G): CA 44.392 44.392 44.006 0.386 RESID 36 (G): H 8.763 8.763 8.046 0.717 RESID 37 (K): N 115.119 115.119 121.837 -6.718 RESID 37 (K): HA 4.614 4.614 4.915 -0.301 RESID 37 (K): C 174.302 174.302 175.099 -0.797 RESID 37 (K): CA 54.319 54.319 54.135 0.184 RESID 37 (K): CB 37.250 37.250 35.642 1.608 RESID 37 (K): H 7.406 7.406 8.149 -0.743 RESID 38 (F): N 117.196 117.196 120.881 -3.685 RESID 38 (F): HA 5.888 5.888 5.838 0.050 RESID 38 (F): C 173.604 173.604 173.951 -0.347 RESID 38 (F): CA 54.852 54.852 54.763 0.090 RESID 38 (F): CB 43.379 43.379 41.912 1.467 RESID 38 (F): H 7.844 7.844 8.269 -0.425 RESID 39 (L): N 119.576 119.576 121.647 -2.071 RESID 39 (L): HA 4.604 4.604 4.535 0.069 RESID 39 (L): CA 52.661 52.661 53.702 -1.041 RESID 39 (L): CB 45.901 45.901 45.768 0.133 RESID 39 (L): H 8.223 8.223 8.653 -0.430 RESID 40 (H): HA 4.639 4.639 4.821 -0.182 RESID 40 (H): C 174.694 174.694 174.036 0.658 RESID 40 (H): CA 58.670 58.670 56.286 2.384 RESID 40 (H): CB 31.890 31.890 32.587 -0.697 RESID 41 (Y): N 115.005 115.005 116.381 -1.376 RESID 41 (Y): HA 4.660 4.660 4.689 -0.029 RESID 41 (Y): C 173.023 173.023 174.168 -1.145 RESID 41 (Y): CA 55.898 55.898 56.075 -0.178 RESID 41 (Y): CB 40.313 40.313 39.298 1.015 RESID 41 (Y): H 7.363 7.363 7.381 -0.018 RESID 42 (L): N 121.687 121.687 123.298 -1.611 RESID 42 (L): HA 3.888 3.888 4.386 -0.498 RESID 42 (L): CA 54.041 54.041 53.283 0.758 RESID 42 (L): CB 41.096 41.096 42.274 -1.178 RESID 42 (L): H 8.252 8.252 8.138 0.114 RESID 46 (K): HA 4.234 4.234 4.612 -0.378 RESID 46 (K): CA 56.885 56.885 57.365 -0.480 RESID 46 (K): CB 32.542 32.542 30.880 1.662 RESID 47 (T): HA 4.168 4.168 4.157 0.011 RESID 47 (T): C 174.186 174.186 173.555 0.631 RESID 47 (T): CA 62.706 62.706 63.743 -1.037 RESID 47 (T): CB 69.762 69.762 69.229 0.533 RESID 48 (V): N 123.218 123.218 118.924 4.294 RESID 48 (V): HA 3.843 3.843 4.293 -0.450 RESID 48 (V): C 174.985 174.985 173.877 1.108 RESID 48 (V): CA 62.146 62.146 61.041 1.105 RESID 48 (V): CB 33.167 33.167 34.118 -0.951 RESID 48 (V): H 7.771 7.771 7.083 0.688 RESID 49 (T): N 116.982 116.982 116.261 0.721 RESID 49 (T): HA 4.319 4.319 4.593 -0.274 RESID 49 (T): C 176.118 176.118 173.767 2.351 RESID 49 (T): CA 62.831 62.831 61.056 1.775 RESID 49 (T): CB 69.114 69.114 70.300 -1.186 RESID 49 (T): H 9.798 9.798 8.203 1.595 RESID 50 (H): N 121.799 121.799 119.267 2.532 RESID 50 (H): HA 4.916 4.916 5.268 -0.352 RESID 50 (H): C 172.849 172.849 173.422 -0.573 RESID 50 (H): CA 56.654 56.654 54.677 1.977 RESID 50 (H): CB 34.649 34.649 33.462 1.187 RESID 50 (H): H 7.596 7.596 8.038 -0.442 RESID 51 (I): N 123.013 123.013 123.608 -0.595 RESID 51 (I): HA 4.980 4.980 4.590 0.390 RESID 51 (I): C 174.505 174.505 174.440 0.065 RESID 51 (I): CA 58.967 58.967 60.317 -1.350 RESID 51 (I): CB 39.153 39.153 40.941 -1.788 RESID 51 (I): H 8.996 8.996 8.268 0.728 RESID 52 (V): N 127.413 127.413 127.308 0.105 RESID 52 (V): HA 5.302 5.302 5.029 0.273 RESID 52 (V): C 174.084 174.084 174.344 -0.260 RESID 52 (V): CA 59.207 59.207 60.483 -1.276 RESID 52 (V): CB 33.259 33.259 32.356 0.903 RESID 52 (V): H 8.821 8.821 8.460 0.361 RESID 53 (A): N 127.601 127.601 129.776 -2.175 RESID 53 (A): HA 4.622 4.622 5.154 -0.532 RESID 53 (A): C 174.680 174.680 176.890 -2.210 RESID 53 (A): CA 50.910 50.910 50.908 0.002 RESID 53 (A): CB 23.160 23.160 22.343 0.817 RESID 53 (A): H 8.967 8.967 8.636 0.331 RESID 54 (S): N 113.005 113.005 115.722 -2.717 RESID 54 (S): HA 4.657 4.657 4.419 0.238 RESID 54 (S): C 174.229 174.229 174.584 -0.355 RESID 54 (S): CA 59.671 59.671 59.633 0.038 RESID 54 (S): CB 64.852 64.852 63.471 1.381 RESID 54 (S): H 9.303 9.303 8.862 0.441 RESID 55 (N): N 117.475 117.475 118.608 -1.133 RESID 55 (N): HA 4.601 4.601 4.860 -0.259 RESID 55 (N): C 173.052 173.052 173.332 -0.280 RESID 55 (N): CA 53.125 53.125 53.146 -0.021 RESID 55 (N): CB 40.610 40.610 39.452 1.158 RESID 55 (N): H 7.917 7.917 8.034 -0.117 RESID 56 (L): N 122.146 122.146 126.301 -4.155 RESID 56 (L): HA 4.800 4.800 4.828 -0.028 RESID 56 (L): CA 51.905 51.905 51.515 0.390 RESID 56 (L): CB 44.592 44.592 42.861 1.732 RESID 56 (L): H 8.792 8.792 8.483 0.309 RESID 57 (P): HA 4.565 4.565 4.530 0.035 RESID 57 (P): CA 62.190 62.190 63.242 -1.052 RESID 57 (P): CB 32.499 32.499 32.639 -0.140 RESID 58 (L): HA 3.920 3.920 3.951 -0.031 RESID 58 (L): C 178.806 178.806 178.886 -0.080 RESID 58 (L): CA 59.172 59.172 58.812 0.360 RESID 58 (L): CB 41.589 41.589 41.790 -0.201 RESID 59 (K): N 115.039 115.039 119.562 -4.523 RESID 59 (K): HA 3.972 3.972 4.005 -0.033 RESID 59 (K): C 179.053 179.053 178.436 0.617 RESID 59 (K): CA 59.524 59.524 58.943 0.581 RESID 59 (K): CB 32.411 32.411 31.144 1.267 RESID 59 (K): H 8.763 8.763 8.389 0.374 RESID 60 (K): N 116.433 116.433 118.264 -1.831 RESID 60 (K): HA 3.960 3.960 3.743 0.217 RESID 60 (K): C 176.874 176.874 179.291 -2.417 RESID 60 (K): CA 55.721 55.721 58.753 -3.032 RESID 60 (K): CB 31.933 31.933 31.721 0.212 RESID 60 (K): H 7.158 7.158 8.233 -1.075 RESID 61 (R): N 120.369 120.369 118.674 1.695 RESID 61 (R): HA 3.824 3.824 4.120 -0.296 RESID 61 (R): C 179.213 179.213 178.546 0.667 RESID 61 (R): CA 59.814 59.814 59.574 0.240 RESID 61 (R): CB 29.870 29.870 30.073 -0.203 RESID 61 (R): H 7.902 7.902 7.906 -0.004 RESID 62 (I): N 117.956 117.956 118.461 -0.505 RESID 62 (I): HA 3.808 3.808 3.743 0.065 RESID 62 (I): C 178.966 178.966 178.414 0.552 RESID 62 (I): CA 64.162 64.162 64.813 -0.651 RESID 62 (I): CB 38.019 38.019 37.655 0.364 RESID 62 (I): H 7.727 7.727 7.448 0.279 RESID 63 (E): N 121.877 121.877 120.039 1.838 RESID 63 (E): HA 3.950 3.950 4.121 -0.171 RESID 63 (E): C 178.792 178.792 177.943 0.849 RESID 63 (E): CA 59.302 59.302 58.291 1.011 RESID 63 (E): CB 29.822 29.822 29.452 0.370 RESID 63 (E): H 7.713 7.713 7.912 -0.199 RESID 64 (F): N 115.684 115.684 116.981 -1.297 RESID 64 (F): HA 5.078 5.078 5.080 -0.002 RESID 64 (F): C 175.886 175.886 175.332 0.554 RESID 64 (F): CA 53.859 53.859 55.028 -1.169 RESID 64 (F): CB 37.431 37.431 37.923 -0.492 RESID 64 (F): H 8.077 8.077 7.855 0.222 RESID 65 (A): N 122.616 122.616 123.119 -0.503 RESID 65 (A): HA 4.164 4.164 4.248 -0.084 RESID 65 (A): C 178.356 178.356 177.659 0.697 RESID 65 (A): CA 55.421 55.421 54.293 1.128 RESID 65 (A): CB 19.243 19.243 18.991 0.252 RESID 65 (A): H 7.290 7.290 7.357 -0.067 RESID 66 (N): N 112.567 112.567 113.695 -1.128 RESID 66 (N): HA 4.605 4.605 4.519 0.086 RESID 66 (N): C 174.374 174.374 175.172 -0.798 RESID 66 (N): CA 53.354 53.354 53.667 -0.313 RESID 66 (N): CB 37.919 37.919 38.398 -0.479 RESID 66 (N): H 8.602 8.602 8.252 0.350 RESID 67 (Y): N 118.682 118.682 118.736 -0.054 RESID 67 (Y): HA 4.528 4.528 4.318 0.210 RESID 67 (Y): C 175.072 175.072 176.195 -1.123 RESID 67 (Y): CA 56.641 56.641 57.587 -0.946 RESID 67 (Y): CB 40.822 40.822 38.926 1.896 RESID 67 (Y): H 7.873 7.873 7.105 0.768 RESID 68 (K): N 121.419 121.419 124.700 -3.281 RESID 68 (K): HA 3.800 3.800 4.181 -0.381 RESID 68 (K): C 174.491 174.491 175.763 -1.272 RESID 68 (K): CA 56.246 56.246 54.289 1.957 RESID 68 (K): CB 32.664 32.664 29.581 3.083 RESID 68 (K): H 7.771 7.771 8.418 -0.647 RESID 69 (V): N 126.113 126.113 122.019 4.094 RESID 69 (V): HA 5.182 5.182 4.863 0.319 RESID 69 (V): C 176.365 176.365 175.557 0.808 RESID 69 (V): CA 60.879 60.879 61.661 -0.782 RESID 69 (V): CB 32.355 32.355 32.057 0.298 RESID 69 (V): H 8.384 8.384 7.904 0.480 RESID 70 (V): N 120.358 120.358 119.234 1.124 RESID 70 (V): HA 5.377 5.377 5.213 0.164 RESID 70 (V): C 174.040 174.040 175.380 -1.340 RESID 70 (V): CA 57.849 57.849 58.745 -0.896 RESID 70 (V): CB 36.753 36.753 36.029 0.724 RESID 70 (V): H 9.390 9.390 9.011 0.379 RESID 71 (S): N 114.634 114.634 116.131 -1.497 RESID 71 (S): HA 5.630 5.630 5.543 0.087 RESID 71 (S): CA 60.584 60.584 55.928 4.656 RESID 71 (S): CB 60.367 60.367 62.486 -2.119 RESID 71 (S): H 8.354 8.354 8.352 0.002 RESID 72 (P): HA 4.136 4.136 4.290 -0.154 RESID 72 (P): C 177.193 177.193 177.645 -0.452 RESID 72 (P): CA 65.062 65.062 65.316 -0.254 RESID 72 (P): CB 32.339 32.339 31.730 0.609 RESID 73 (D): N 115.868 115.868 118.684 -2.816 RESID 73 (D): HA 4.202 4.202 4.220 -0.018 RESID 73 (D): C 175.450 175.450 177.758 -2.308 RESID 73 (D): CA 56.426 56.426 58.211 -1.785 RESID 73 (D): CB 39.355 39.355 39.805 -0.450 RESID 73 (D): H 8.427 8.427 8.436 -0.009 RESID 74 (W): N 121.252 121.252 121.536 -0.284 RESID 74 (W): HA 2.618 2.618 3.729 -1.111 RESID 74 (W): C 178.472 178.472 177.394 1.078 RESID 74 (W): CA 61.015 61.015 61.708 -0.693 RESID 74 (W): CB 28.730 28.730 29.369 -0.639 RESID 74 (W): H 7.833 7.833 7.482 0.351 RESID 75 (I): N 116.185 116.185 118.715 -2.530 RESID 75 (I): HA 3.244 3.244 3.280 -0.036 RESID 75 (I): C 176.728 176.728 177.868 -1.140 RESID 75 (I): CA 62.895 62.895 64.543 -1.648 RESID 75 (I): CB 37.221 37.221 37.184 0.037 RESID 75 (I): H 6.969 6.969 7.238 -0.269 RESID 76 (V): N 117.042 117.042 119.890 -2.848 RESID 76 (V): HA 3.196 3.196 3.387 -0.191 RESID 76 (V): C 178.675 178.675 177.814 0.861 RESID 76 (V): CA 66.945 66.945 67.207 -0.262 RESID 76 (V): CB 32.645 32.645 31.413 1.232 RESID 76 (V): H 7.056 7.056 8.050 -0.994 RESID 77 (D): N 120.009 120.009 118.441 1.568 RESID 77 (D): HA 4.304 4.304 4.416 -0.112 RESID 77 (D): C 178.515 178.515 178.410 0.105 RESID 77 (D): CA 56.998 56.998 56.654 0.344 RESID 77 (D): CB 38.850 38.850 40.618 -1.768 RESID 77 (D): H 9.171 9.171 7.917 1.254 RESID 78 (S): N 117.973 117.973 116.287 1.686 RESID 78 (S): HA 4.391 4.391 4.168 0.223 RESID 78 (S): C 175.290 175.290 176.137 -0.847 RESID 78 (S): CA 62.948 62.948 62.100 0.848 RESID 78 (S): CB 63.080 63.080 62.921 0.159 RESID 78 (S): H 7.056 7.056 7.675 -0.619 RESID 79 (V): N 119.889 119.889 120.552 -0.663 RESID 79 (V): HA 2.908 2.908 3.436 -0.528 RESID 79 (V): C 179.169 179.169 177.473 1.696 RESID 79 (V): CA 66.864 66.864 65.987 0.877 RESID 79 (V): CB 30.830 30.830 31.448 -0.619 RESID 79 (V): H 7.596 7.596 7.479 0.117 RESID 80 (K): N 121.062 121.062 119.338 1.724 RESID 80 (K): HA 3.890 3.890 4.008 -0.118 RESID 80 (K): C 178.806 178.806 178.385 0.421 RESID 80 (K): CA 59.779 59.779 58.917 0.862 RESID 80 (K): CB 32.331 32.331 32.496 -0.165 RESID 80 (K): H 7.946 7.946 7.663 0.283 RESID 81 (E): N 115.870 115.870 115.473 0.397 RESID 81 (E): HA 4.128 4.128 4.333 -0.205 RESID 81 (E): C 174.912 174.912 176.109 -1.197 RESID 81 (E): CA 56.470 56.470 55.673 0.797 RESID 81 (E): CB 29.613 29.613 29.494 0.119 RESID 81 (E): H 8.063 8.063 7.862 0.201 RESID 82 (A): N 122.380 122.380 120.364 2.016 RESID 82 (A): HA 3.708 3.708 3.938 -0.230 RESID 82 (A): C 175.711 175.711 176.169 -0.458 RESID 82 (A): CA 52.461 52.461 53.240 -0.779 RESID 82 (A): CB 16.581 16.581 17.211 -0.630 RESID 82 (A): H 7.931 7.931 7.639 0.292 RESID 83 (R): N 115.619 115.619 114.681 0.938 RESID 83 (R): HA 4.190 4.190 4.635 -0.445 RESID 83 (R): C 172.050 172.050 173.959 -1.909 RESID 83 (R): CA 55.162 55.162 53.800 1.362 RESID 83 (R): CB 32.355 32.355 32.304 0.051 RESID 83 (R): H 8.165 8.165 7.750 0.415 RESID 84 (L): N 120.648 120.648 122.628 -1.980 RESID 84 (L): HA 3.716 3.716 4.349 -0.633 RESID 84 (L): C 176.917 176.917 175.511 1.406 RESID 84 (L): CA 54.985 54.985 53.717 1.268 RESID 84 (L): CB 41.311 41.311 41.776 -0.465 RESID 84 (L): H 8.325 8.325 8.437 -0.112 RESID 85 (L): N 132.955 132.955 130.316 2.639 RESID 85 (L): HA 4.597 4.597 4.908 -0.311 RESID 85 (L): CA 53.648 53.648 52.084 1.564 RESID 85 (L): CB 40.363 40.363 42.287 -1.924 RESID 85 (L): H 7.946 7.946 8.092 -0.146 RESID 86 (P): HA 4.585 4.585 4.600 -0.015 RESID 86 (P): C 178.835 178.835 177.890 0.945 RESID 86 (P): CA 63.775 63.775 63.283 0.492 RESID 86 (P): CB 31.549 31.549 31.600 -0.051 RESID 87 (W): N 128.323 128.323 125.855 2.468 RESID 87 (W): HA 3.635 3.635 3.809 -0.174 RESID 87 (W): C 177.963 177.963 177.095 0.868 RESID 87 (W): CA 59.553 59.553 59.187 0.366 RESID 87 (W): CB 26.961 26.961 27.594 -0.633 RESID 87 (W): H 8.369 8.369 8.683 -0.314 RESID 88 (Q): N 120.928 120.928 119.549 1.379 RESID 88 (Q): HA 2.905 2.905 3.505 -0.600 RESID 88 (Q): C 178.196 178.196 177.746 0.450 RESID 88 (Q): CA 59.922 59.922 57.970 1.952 RESID 88 (Q): CB 26.460 26.460 27.424 -0.965 RESID 88 (Q): H 8.354 8.354 7.859 0.495 RESID 89 (N): N 116.452 116.452 118.445 -1.993 RESID 89 (N): HA 4.299 4.299 4.401 -0.102 RESID 89 (N): C 174.752 174.752 175.587 -0.835 RESID 89 (N): CA 54.131 54.131 54.837 -0.706 RESID 89 (N): CB 37.361 37.361 38.369 -1.008 RESID 89 (N): H 7.304 7.304 7.724 -0.420 RESID 90 (Y): N 118.336 118.336 114.937 3.399 RESID 90 (Y): HA 4.614 4.614 4.731 -0.117 RESID 90 (Y): C 174.534 174.534 174.602 -0.068 RESID 90 (Y): CA 57.534 57.534 56.036 1.498 RESID 90 (Y): CB 40.153 40.153 38.416 1.737 RESID 90 (Y): H 8.048 8.048 7.593 0.455 RESID 91 (S): N 114.053 114.053 117.266 -3.213 RESID 91 (S): HA 5.015 5.015 4.859 0.156 RESID 91 (S): C 176.205 176.205 175.448 0.757 RESID 91 (S): CA 58.037 58.037 58.304 -0.267 RESID 91 (S): CB 64.342 64.342 63.176 1.166 RESID 91 (S): H 7.012 7.012 7.403 -0.391 RESID 92 (L): N 126.106 126.106 128.678 -2.572 RESID 92 (L): HA 4.605 4.605 4.517 0.088 RESID 92 (L): C 177.687 177.687 177.275 0.412 RESID 92 (L): CA 55.405 55.405 54.897 0.508 RESID 92 (L): CB 42.887 42.887 42.001 0.886 RESID 92 (L): H 8.777 8.777 8.416 0.361 RESID 93 (T): N 112.458 112.458 112.607 -0.149 RESID 93 (T): HA 4.489 4.489 4.297 0.192 RESID 93 (T): C 173.851 173.851 175.055 -1.204 RESID 93 (T): CA 61.318 61.318 63.757 -2.439 RESID 93 (T): CB 69.853 69.853 69.331 0.522 RESID 93 (T): H 8.252 8.252 7.662 0.590 N HA C CA CB H RESID 7 (K): ----- 0.017 1.001 -1.348 1.930 ----- RESID 8 (I): -2.006 0.065 0.593 1.232 1.289 -0.196 RESID 9 (F): 0.035 0.128 -2.043 1.095 0.250 0.802 RESID 10 (K): -2.684 -0.034 -0.177 -0.547 0.051 -0.314 RESID 11 (N): 4.053 -0.268 0.540 2.276 -0.821 0.301 RESID 12 (C): -3.288 0.533 1.208 -0.685 -0.070 0.777 RESID 13 (V): 2.281 -0.209 0.067 -0.104 0.799 0.891 RESID 14 (I): 0.597 0.395 -0.470 0.344 0.932 -0.050 RESID 15 (Y): -2.614 -0.505 -0.829 0.928 0.244 -0.942 RESID 16 (I): 3.473 0.118 0.143 -0.099 -2.821 0.812 RESID 17 (N): 1.835 -0.055 -0.308 1.235 1.192 0.344 RESID 18 (G): 1.493 ----- -0.567 0.396 ----- 0.496 RESID 19 (Y): -0.523 -0.184 0.745 2.096 0.470 0.094 RESID 20 (T): 2.339 -0.390 -2.355 -0.319 2.629 -1.003 RESID 21 (K): -2.871 -0.699 ----- 0.874 2.298 -0.905 RESID 22 (P): ----- 0.035 -1.657 0.699 1.478 ----- RESID 23 (G): -1.151 ----- -3.077 0.484 ----- -0.170 RESID 24 (R): -2.655 -0.320 -1.901 1.086 0.879 -0.827 RESID 25 (L): 0.382 -0.470 0.688 0.816 0.090 0.252 RESID 26 (Q): -0.454 -0.330 0.775 1.573 -0.393 -0.147 RESID 27 (L): -0.667 0.207 -0.200 -0.216 0.307 0.353 RESID 28 (H): 1.019 -0.215 -0.532 -1.812 -0.115 0.666 RESID 29 (E): -3.402 0.092 0.004 0.090 0.141 -0.296 RESID 30 (M): 1.303 -0.235 -0.786 2.687 2.636 -0.108 RESID 31 (I): -0.132 -0.253 -0.080 0.128 0.355 0.704 RESID 32 (V): -2.441 0.020 1.977 -0.384 0.206 0.161 RESID 33 (L): 5.161 -0.000 -0.072 0.930 1.484 0.228 RESID 34 (H): -2.481 -0.309 -0.526 0.596 -0.310 -0.138 RESID 35 (G): -3.295 ----- 0.743 1.641 ----- -0.684 RESID 36 (G): 0.902 ----- -1.387 0.386 ----- 0.717 RESID 37 (K): -6.718 -0.301 -0.797 0.184 1.608 -0.743 RESID 38 (F): -3.685 0.050 -0.347 0.090 1.467 -0.425 RESID 39 (L): -2.071 0.069 ----- -1.041 0.133 -0.430 RESID 40 (H): ----- -0.182 0.658 2.384 -0.697 ----- RESID 41 (Y): -1.376 -0.029 -1.145 -0.178 1.015 -0.018 RESID 42 (L): -1.611 -0.498 ----- 0.758 -1.178 0.114 RESID 46 (K): ----- -0.378 ----- -0.480 1.662 ----- RESID 47 (T): ----- 0.011 0.631 -1.037 0.533 ----- RESID 48 (V): 4.294 -0.450 1.108 1.105 -0.951 0.688 RESID 49 (T): 0.721 -0.274 2.351 1.775 -1.186 1.595 RESID 50 (H): 2.532 -0.352 -0.573 1.977 1.187 -0.442 RESID 51 (I): -0.595 0.390 0.065 -1.350 -1.788 0.728 RESID 52 (V): 0.105 0.273 -0.260 -1.276 0.903 0.361 RESID 53 (A): -2.175 -0.532 -2.210 0.002 0.817 0.331 RESID 54 (S): -2.717 0.238 -0.355 0.038 1.381 0.441 RESID 55 (N): -1.133 -0.259 -0.280 -0.021 1.158 -0.117 RESID 56 (L): -4.155 -0.028 ----- 0.390 1.732 0.309 RESID 57 (P): ----- 0.035 ----- -1.052 -0.140 ----- RESID 58 (L): ----- -0.031 -0.080 0.360 -0.201 ----- RESID 59 (K): -4.523 -0.033 0.617 0.581 1.267 0.374 RESID 60 (K): -1.831 0.217 -2.417 -3.032 0.212 -1.075 RESID 61 (R): 1.695 -0.296 0.667 0.240 -0.203 -0.004 RESID 62 (I): -0.505 0.065 0.552 -0.651 0.364 0.279 RESID 63 (E): 1.838 -0.171 0.849 1.011 0.370 -0.199 RESID 64 (F): -1.297 -0.002 0.554 -1.169 -0.492 0.222 RESID 65 (A): -0.503 -0.084 0.697 1.128 0.252 -0.067 RESID 66 (N): -1.128 0.086 -0.798 -0.313 -0.479 0.350 RESID 67 (Y): -0.054 0.210 -1.123 -0.946 1.896 0.768 RESID 68 (K): -3.281 -0.381 -1.272 1.957 3.083 -0.647 RESID 69 (V): 4.094 0.319 0.808 -0.782 0.298 0.480 RESID 70 (V): 1.124 0.164 -1.340 -0.896 0.724 0.379 RESID 71 (S): -1.497 0.087 ----- 4.656 -2.119 0.002 RESID 72 (P): ----- -0.154 -0.452 -0.254 0.609 ----- RESID 73 (D): -2.816 -0.018 -2.308 -1.785 -0.450 -0.009 RESID 74 (W): -0.284 -1.111 1.078 -0.693 -0.639 0.351 RESID 75 (I): -2.530 -0.036 -1.140 -1.648 0.037 -0.269 RESID 76 (V): -2.848 -0.191 0.861 -0.262 1.232 -0.994 RESID 77 (D): 1.568 -0.112 0.105 0.344 -1.768 1.254 RESID 78 (S): 1.686 0.223 -0.847 0.848 0.159 -0.619 RESID 79 (V): -0.663 -0.528 1.696 0.877 -0.619 0.117 RESID 80 (K): 1.724 -0.118 0.421 0.862 -0.165 0.283 RESID 81 (E): 0.397 -0.205 -1.197 0.797 0.119 0.201 RESID 82 (A): 2.016 -0.230 -0.458 -0.779 -0.630 0.292 RESID 83 (R): 0.938 -0.445 -1.909 1.362 0.051 0.415 RESID 84 (L): -1.980 -0.633 1.406 1.268 -0.465 -0.112 RESID 85 (L): 2.639 -0.311 ----- 1.564 -1.924 -0.146 RESID 86 (P): ----- -0.015 0.945 0.492 -0.051 ----- RESID 87 (W): 2.468 -0.174 0.868 0.366 -0.633 -0.314 RESID 88 (Q): 1.379 -0.600 0.450 1.952 -0.965 0.495 RESID 89 (N): -1.993 -0.102 -0.835 -0.706 -1.008 -0.420 RESID 90 (Y): 3.399 -0.117 -0.068 1.498 1.737 0.455 RESID 91 (S): -3.213 0.156 0.757 -0.267 1.166 -0.391 RESID 92 (L): -2.572 0.088 0.412 0.508 0.886 0.361 RESID 93 (T): -0.149 0.192 -1.204 -2.439 0.522 0.590 DATA CS_STAT_INFO N RMS: 2.402 ppm Count: 75 Average Difference: 0.414 +/- 2.381 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 89 Average Difference: 0.109 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 76 Average Difference: 0.176 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 85 Average Difference: -0.287 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 81 Average Difference: -0.311 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 75 Average Difference: -0.088 +/- 0.540 ppm